# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

# 1. SUBMISSION DETAILs

_publ_contact_author_name        'Flores-Alamo, Marcos'

_publ_contact_author_address     
; Facultad de Qu\'imica

Universidad Nacional Aut\'onoma de M\'exico

M\'exico, D.F.04510

M\'exico

;

_publ_contact_author_phone       52(5)6232524

_publ_contact_author_fax         52(5)6232521

_publ_contact_author_email       mfa@unam.mx

_publ_requested_category         ?

_publ_requested_coeditor_name    ?

_publ_contact_letter             
;

Mexico D.F, 2012-01-13

Please consider this CIF submission for a possible publication in

Synthesis-Stuttgart.

This file was checked using the last release of the check procedure of

Acta Cryst.

Thanks

;

#===========================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number  ?

_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         ?

_iucr_compatibility_tag          ?

_journal_techeditor_notes        ?

_journal_coden_ASTM              ?

_journal_issue                   ?

_journal_page_last               ?

_journal_paper_category          ?

_journal_suppl_publ_number       ?

_journal_suppl_publ_pages        ?

#===========================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;

Potential antitumor and amoebicide activity of first row

transition metals compounds with 2,9-bis-(2'',5''-diazahexanyl)-

1,10-phenanthroline (L1)

;

_publ_section_title_footnote     
; Alternative name for ?

;

loop_
_publ_author_name

_publ_author_address

J.-C.Garcia-Ramos
; Facultad de Qu\'imica

Universidad Nacional Aut\'onoma de M\'exico

M\'exico, D.F.04510

M\'exico

;
Y.Toledano-Magana
; Instituto de Investigaciones Biom\'edicas

Universidad Nacional Aut\'onoma de M\'exico

M\'exico, D.F.04510

M\'exico

;
L.-G.Talavera-Contreras
; Facultad de Qu\'imica

Universidad Nacional Aut\'onoma de M\'exico

M\'exico, D.F.04510

M\'exico

;
;
M.Flores-Alamo
;
; Facultad de Qu\'imica

Universidad Nacional Aut\'onoma de M\'exico

M\'exico, D.F.04510

M\'exico

;
V.Ramirez-Delgado
; Centro de Investigaci\'on y Desarrollo Tecnol\'ogico

en Electroqu\'imica S.C., Parque Tecnol\'ogico Quer\'etaro,

Sanfandila, Pedro de Escobedo, C.P. 76703. Quer\'etaro,
M\'exico

;
E.Morales-Leon
; Centro de Investigaci\'on y Desarrollo Tecnol\'ogico

en Electroqu\'imica S.C., Parque Tecnol\'ogico Quer\'etaro,

Sanfandila, Pedro de Escobedo, C.P. 76703. Quer\'etaro,
M\'exico

;
L.Ortiz-Frade
; Centro de Investigaci\'on y Desarrollo Tecnol\'ogico

en Electroqu\'imica S.C., Parque Tecnol\'ogico Quer\'etaro,

Sanfandila, Pedro de Escobedo, C.P. 76703. Quer\'etaro,
M\'exico

;
;
A.Grizett Gutierrez
;
; Instituto de Investigaciones Biom\'edicas

Universidad Nacional Aut\'onoma de M\'exico

M\'exico, D.F.04510

M\'exico

;
A.Vazquez-Aguirre
; Instituto de Investigaciones Biom\'edicas

Universidad Nacional Aut\'onoma de M\'exico

M\'exico, D.F.04510

M\'exico

;
C.Mejia
; Instituto de Investigaciones Biom\'edicas

Universidad Nacional Aut\'onoma de M\'exico

M\'exico, D.F.04510

M\'exico

;
J.-C.Carrero
; Instituto de Investigaciones Biom\'edicas

Universidad Nacional Aut\'onoma de M\'exico

M\'exico, D.F.04510

M\'exico

;
;
J.-P.Laclette
;
; Instituto de Investigaciones Biom\'edicas

Universidad Nacional Aut\'onoma de M\'exico

M\'exico, D.F.04510

M\'exico

;
L.Ruiz-Azuara
; Facultad de Qu\'imica

Universidad Nacional Aut\'onoma de M\'exico

M\'exico, D.F.04510

M\'exico

;

#===========================================================================

#SUBMISSION INFORMATION

#

# For a journal send the form to the address specified by the journal

#

# For a private communication to the CCDC send the form to the address

# deposit@ccdc.cam.ac.uk

#

# For up-to-date information on deposition procedures, check the website

# http://www.ccdc.cam.ac.uk/

#------------------ SECTION 2. COMPOUND(S) DETAILS #------------------------#

data_znln
_database_code_depnum_ccdc_archive 'CCDC 862764'

_audit_creation_date             2012-01-13T11:39:32-00:00

_audit_creation_method           'WinGX routine CIF_UPDATE'

_audit_conform_dict_name         cif_core.dic

_audit_conform_dict_version      2.4

_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#

# CHEMICAL INFORMATION
#

#----------------------------------------------------------------------------#

_chemical_name_systematic        
;

(2,9-bis(2',5'-diazahexanyl)-1,10-phenanthroline)-zinc(II)

bis(hexafluorophosphate) monohydrate

;

_chemical_formula_moiety         'C20 H28 N6 Zn, 2(F6 P), H2 O'

_chemical_formula_sum            'C20 H30 F12 N6 O P2 Zn'

_chemical_formula_weight         725.81

_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#

# UNIT CELL INFORMATION
#

#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic

_space_group_name_H-M_alt        'P 1 21/c 1'

_space_group_name_Hall           '-P 2ybc'

_space_group_IT_number           14

loop_

_space_group_symop_operation_xyz

'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0101(6)

_cell_length_b                   15.4271(8)

_cell_length_c                   15.9418(8)

_cell_angle_alpha                90

_cell_angle_beta                 91.704(5)

_cell_angle_gamma                90

_cell_volume                     2706.6(2)

_cell_formula_units_Z            4

_cell_measurement_temperature    130(2)

_cell_measurement_reflns_used    3394

_cell_measurement_theta_min      3.4423

_cell_measurement_theta_max      25.9997

_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#

# CRYSTAL INFORMATION
#

#----------------------------------------------------------------------------#

_exptl_crystal_description       block

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.5935

_exptl_crystal_size_mid          0.0754

_exptl_crystal_size_min          0.0331

_exptl_crystal_density_diffrn    1.781

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1472

loop_

_exptl_crystal_face_index_h

_exptl_crystal_face_index_k

_exptl_crystal_face_index_l

_exptl_crystal_face_perp_dist

-4 -8 -20 0.0503
4 8 20 0.0471
14 4 -8 0.0377
-14 -4 8 0.0377
-4 -3 -21 0.0146
4 3 21 0.0185

_exptl_special_details           
;

?

;

#---------------------------------------------------------------------------#

# ABSORPTION CORRECTION
#

#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.137

_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;

CrysAlisPro, Agilent Technologies,

Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)

(compiled Oct 27 2011,15:02:11)

Analytical numeric absorption correction using a multifaceted crystal

model based on expressions derived by R.C. Clark &
J.S.

(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;

_exptl_absorpt_correction_T_min  0.694

_exptl_absorpt_correction_T_max  0.965

#----------------------------------------------------------------------------#

# DATA COLLECTION
#

#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_monochromator  graphite

_diffrn_radiation_probe          x-ray

_diffrn_detector_area_resol_mean 10.4685

_diffrn_orient_matrix_ub_11      -0.0149882

_diffrn_orient_matrix_ub_12      0.0446353

_diffrn_orient_matrix_ub_13      -0.003027

_diffrn_orient_matrix_ub_21      0.0216788

_diffrn_orient_matrix_ub_22      0.0063786

_diffrn_orient_matrix_ub_23      0.0418906

_diffrn_orient_matrix_ub_31      0.0588011

_diffrn_orient_matrix_ub_32      0.0090232

_diffrn_orient_matrix_ub_33      -0.0147577

_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'

_diffrn_measurement_method       '\w scans'

_diffrn_reflns_av_R_equivalents  0.052

_diffrn_reflns_av_unetI/netI     0.0754

_diffrn_reflns_number            12186

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -19

_diffrn_reflns_limit_k_max       18

_diffrn_reflns_limit_l_min       -17

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         3.45

_diffrn_reflns_theta_max         26.06

_diffrn_reflns_theta_full        26.06

_diffrn_measured_fraction_theta_full 0.996

_diffrn_measured_fraction_theta_max 0.996

_reflns_number_total             5329

_reflns_number_gt                4051

_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#

# COMPUTER PROGRAMS USED
#

#----------------------------------------------------------------------------#

_computing_data_collection       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)

(compiled Oct 27 2011,15:02:11)

;

_computing_cell_refinement       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)

(compiled Oct 27 2011,15:02:11)

;

_computing_data_reduction        
;

CrysAlisPro, Agilent Technologies,

Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)

(compiled Oct 27 2011,15:02:11)

;

_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#

# STRUCTURE SOLUTION

#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

#---------------------------------------------------------------------------#

# REFINEMENT INFORMATION
#

#---------------------------------------------------------------------------#

_refine_special_details          
;

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ 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/[\s^2^(Fo^2^)+(0.0585P)^2^+4.9821P] where
P=(Fo^2^+2Fc^2^)/3
;

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_number_reflns         5329

_refine_ls_number_parameters     381

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0852

_refine_ls_R_factor_gt           0.0607

_refine_ls_wR_factor_ref         0.153

_refine_ls_wR_factor_gt          0.1358

_refine_ls_goodness_of_fit_ref   1.079

_refine_ls_restrained_S_all      1.079

_refine_ls_shift/su_max          0

_refine_ls_shift/su_mean         0

_refine_diff_density_max         0.978

_refine_diff_density_min         -0.549

_refine_diff_density_rms         0.113

#----------------------------------------------------------------------------#

# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS
#

#----------------------------------------------------------------------------#

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

C1 C -0.0611(4) 0.2305(3) 0.0661(3) 0.0211(10) Uani 1 1 d . . .
C2 C -0.1760(4) 0.2634(3) 0.0387(3) 0.0264(11) Uani 1 1 d . . .
H2 H -0.2485 0.2376 0.0579 0.032 Uiso 1 1 calc R . .
C3 C -0.1819(4) 0.3317(3) -0.0148(3) 0.0244(11) Uani 1 1 d . . .
H3 H -0.2588 0.3525 -0.0345 0.029 Uiso 1 1 calc R . .
C4 C -0.0744(4) 0.3720(3) -0.0415(3) 0.0185(10) Uani 1 1 d . . .
C5 C -0.0716(4) 0.4461(3) -0.0949(3) 0.0222(10) Uani 1 1 d . . .
H5 H -0.1456 0.4703 -0.1163 0.027 Uiso 1 1 calc R . .
C6 C 0.0359(4) 0.4824(3) -0.1153(3) 0.0213(10) Uani 1 1 d . . .
H6 H 0.036 0.532 -0.1506 0.026 Uiso 1 1 calc R . .
C7 C 0.1497(4) 0.4473(3) -0.0845(3) 0.0173(9) Uani 1 1 d . . .
C8 C 0.2646(4) 0.4819(3) -0.1025(3) 0.0223(10) Uani 1 1 d . . .
H8 H 0.271 0.5325 -0.1361 0.027 Uiso 1 1 calc R . .
C9 C 0.3667(4) 0.4416(3) -0.0708(3) 0.0234(10) Uani 1 1 d . . .
H9 H 0.4445 0.4649 -0.0817 0.028 Uiso 1 1 calc R . .
C10 C 0.3575(4) 0.3658(3) -0.0221(3) 0.0213(10) Uani 1 1 d . . .
C11 C 0.1482(4) 0.3737(3) -0.0338(2) 0.0151(9) Uani 1 1 d . . .
C12 C 0.0351(4) 0.3355(3) -0.0107(3) 0.0147(9) Uani 1 1 d . . .
C13 C -0.0509(4) 0.1523(3) 0.1227(3) 0.0271(11) Uani 1 1 d . . .
H13A H -0.1131 0.1559 0.1662 0.033 Uiso 1 1 calc R . .
H13B H -0.0664 0.0991 0.0894 0.033 Uiso 1 1 calc R . .
C14 C 0.0803(4) 0.1996(3) 0.2407(3) 0.0245(10) Uani 1 1 d . . .
H14A H 0.0416 0.1686 0.2873 0.029 Uiso 1 1 calc R . .
H14B H 0.0385 0.2559 0.2324 0.029 Uiso 1 1 calc R . .
C15 C 0.2133(4) 0.2144(3) 0.2618(3) 0.0260(11) Uani 1 1 d . . .
H15A H 0.222 0.2441 0.3167 0.031 Uiso 1 1 calc R . .
H15B H 0.2557 0.1579 0.2663 0.031 Uiso 1 1 calc R . .
C16 C 0.2415(5) 0.3611(3) 0.2050(3) 0.0322(12) Uani 1 1 d . . .
H16A H 0.1542 0.3704 0.1954 0.048 Uiso 1 1 calc R . .
H16B H 0.2867 0.3943 0.1638 0.048 Uiso 1 1 calc R . .
H16C H 0.2653 0.3803 0.2617 0.048 Uiso 1 1 calc R . .
C17 C 0.4689(4) 0.3196(3) 0.0129(3) 0.0278(11) Uani 1 1 d . . .
H17A H 0.5297 0.3147 -0.0314 0.033 Uiso 1 1 calc R . .
H17B H 0.5054 0.354 0.0596 0.033 Uiso 1 1 calc R . .
C18 C 0.4458(4) 0.1661(3) -0.0214(3) 0.0317(12) Uani 1 1 d . . .
H18A H 0.5319 0.1526 -0.032 0.038 Uiso 1 1 calc R . .
H18B H 0.4069 0.1869 -0.0744 0.038 Uiso 1 1 calc R . .
C19 C 0.3811(4) 0.0850(4) 0.0088(3) 0.0307(12) Uani 1 1 d . . .
H19A H 0.387 0.0387 -0.0339 0.037 Uiso 1 1 calc R . .
H19B H 0.4211 0.064 0.0614 0.037 Uiso 1 1 calc R . .
C20 C 0.1756(4) 0.0925(3) -0.0536(3) 0.0281(11) Uani 1 1 d . . .
H20A H 0.193 0.1392 -0.0931 0.042 Uiso 1 1 calc R . .
H20B H 0.0895 0.0942 -0.0397 0.042 Uiso 1 1 calc R . .
H20C H 0.1941 0.0365 -0.0792 0.042 Uiso 1 1 calc R . .
F1 F 0.6238(3) 0.1215(3) 0.1414(2) 0.0636(12) Uani 1 1 d . . .
F2 F 0.4851(3) 0.1312(3) 0.2396(3) 0.0693(12) Uani 1 1 d . . .
F3 F 0.6128(3) 0.0555(3) 0.3301(2) 0.0740(14) Uani 1 1 d . . .
F4 F 0.7468(3) 0.0459(2) 0.22957(19) 0.0384(8) Uani 1 1 d . . .
F5 F 0.5560(3) 0.0017(2) 0.2024(3) 0.0642(12) Uani 1 1 d . . .
F6 F 0.6810(4) 0.1757(3) 0.2659(3) 0.0783(14) Uani 1 1 d . . .
F7 F 0.8595(3) 0.4314(2) 0.43039(17) 0.0362(7) Uani 1 1 d . . .
F8 F 0.9644(3) 0.4440(2) 0.31129(19) 0.0380(8) Uani 1 1 d . . .
F9 F 0.8275(3) 0.3583(2) 0.24266(17) 0.0361(7) Uani 1 1 d . . .
F10 F 0.7221(3) 0.3455(2) 0.36204(19) 0.0377(7) Uani 1 1 d . . .
F11 F 0.7654(3) 0.47877(19) 0.31100(19) 0.0377(8) Uani 1 1 d . . .
F12 F 0.9222(3) 0.31163(18) 0.36317(17) 0.0309(7) Uani 1 1 d . . .
N1 N 0.0407(3) 0.2658(2) 0.0418(2) 0.0180(8) Uani 1 1 d . . .
N2 N 0.2506(3) 0.3331(2) -0.0037(2) 0.0171(8) Uani 1 1 d . . .
N3 N 0.4387(3) 0.2333(3) 0.0432(3) 0.0249(9) Uani 1 1 d . . .
H3N H 0.4882 0.2176 0.0868 0.03 Uiso 1 1 d R . .
N4 N 0.2513(3) 0.1038(2) 0.0237(2) 0.0209(8) Uani 1 1 d . . .
H4N H 0.2325 0.0596 0.0592 0.025 Uiso 1 1 d R . .
N5 N 0.0699(3) 0.1475(3) 0.1631(2) 0.0233(9) Uani 1 1 d . . .
H5N H 0.0806 0.0901 0.1748 0.028 Uiso 1 1 d R . .
N6 N 0.2693(3) 0.2678(3) 0.1960(2) 0.0221(9) Uani 1 1 d . . .
H6N H 0.3512 0.2639 0.2049 0.027 Uiso 1 1 d R . .
O1W O 0.5294(4) 0.3357(3) 0.2165(3) 0.0550(13) Uani 1 1 d . . .
H1D H 0.5331 0.3759 0.2422 0.083 Uiso 1 1 d R . .
H1E H 0.5974 0.3145 0.2303 0.083 Uiso 1 1 d R . .
P1 P 0.61621(11) 0.08942(9) 0.23601(9) 0.0293(3) Uani 1 1 d . . .
P2 P 0.84298(11) 0.39346(8) 0.33676(8) 0.0230(3) Uani 1 1 d . . .
Zn1 Zn 0.22162(4) 0.22294(3) 0.07793(3) 0.01780(17) Uani 1 1 d . . .

loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

C1 0.022(2) 0.022(3) 0.020(2) -0.007(2) 0.0029(18) -0.0068(19)
C2 0.013(2) 0.033(3) 0.034(3) -0.007(2) 0.0058(19) -0.007(2)
C3 0.016(2) 0.029(3) 0.028(2) -0.007(2) -0.0057(18) 0.005(2)
C4 0.016(2) 0.020(2) 0.020(2) -0.0078(19) 0.0003(17) 0.0053(18)
C5 0.021(2) 0.023(3) 0.022(2) -0.004(2) -0.0050(18) 0.0104(19)
C6 0.029(3) 0.016(2) 0.019(2) 0.0005(19) 0.0002(18) 0.0050(19)
C7 0.021(2) 0.018(2) 0.013(2) -0.0029(18) 0.0025(16) 0.0019(18)
C8 0.031(3) 0.019(2) 0.017(2) 0.0031(19) 0.0071(18) -0.005(2)
C9 0.021(2) 0.025(3) 0.025(2) 0.002(2) 0.0053(19) -0.008(2)
C10 0.014(2) 0.028(3) 0.022(2) -0.002(2) 0.0034(17) -0.0025(19)
C11 0.015(2) 0.018(2) 0.0117(19) -0.0035(18) 0.0006(16) 0.0003(17)
C12 0.012(2) 0.016(2) 0.016(2) -0.0037(18) 0.0022(16) 0.0019(17)
C13 0.022(2) 0.026(3) 0.034(3) 0.003(2) 0.006(2) -0.007(2)
C14 0.029(3) 0.026(3) 0.018(2) 0.004(2) 0.0092(19) 0.006(2)
C15 0.033(3) 0.024(3) 0.021(2) 0.003(2) 0.000(2) 0.003(2)
C16 0.048(3) 0.021(3) 0.028(3) -0.004(2) 0.001(2) -0.003(2)
C17 0.013(2) 0.032(3) 0.038(3) 0.006(2) 0.0015(19) -0.006(2)
C18 0.021(2) 0.033(3) 0.042(3) 0.002(3) 0.009(2) 0.008(2)
C19 0.023(2) 0.033(3) 0.037(3) -0.005(2) 0.004(2) 0.007(2)
C20 0.034(3) 0.025(3) 0.025(3) -0.004(2) -0.001(2) 0.004(2)
F1 0.0386(19) 0.084(3) 0.068(2) 0.041(2) -0.0044(17) 0.0000(19)
F2 0.0338(19) 0.066(3) 0.109(3) 0.016(2) 0.0201(19) 0.0251(18)
F3 0.048(2) 0.130(4) 0.045(2) 0.014(2) 0.0204(16) 0.021(2)
F4 0.0276(15) 0.0370(18) 0.0508(19) 0.0154(15) 0.0034(13) 0.0040(13)
F5 0.051(2) 0.037(2) 0.103(3) 0.008(2) -0.024(2) -0.0112(17)
F6 0.057(2) 0.043(2) 0.134(4) -0.033(3) -0.016(2) 0.0043(19)
F7 0.0418(18) 0.0381(19) 0.0280(15) -0.0097(14) -0.0075(13) 0.0133(14)
F8 0.0346(17) 0.0355(18) 0.0439(18) 0.0112(15) 0.0012(13) -0.0086(13)
F9 0.0468(18) 0.0347(18) 0.0265(15) -0.0038(14) -0.0029(13) 0.0001(14)
F10 0.0291(16) 0.0430(19) 0.0412(17) 0.0042(15) 0.0051(13) -0.0065(14)
F11 0.0430(18) 0.0267(16) 0.0424(18) 0.0028(14) -0.0134(14) 0.0111(13)
F12 0.0411(17) 0.0234(16) 0.0285(15) 0.0062(12) 0.0044(12) 0.0104(13)
N1 0.0143(18) 0.022(2) 0.0182(19) -0.0018(16) 0.0025(14) -0.0014(15)
N2 0.0113(17) 0.023(2) 0.0174(18) 0.0035(16) 0.0001(14) -0.0011(15)
N3 0.0154(19) 0.028(2) 0.032(2) 0.0037(19) -0.0004(16) 0.0022(17)
N4 0.023(2) 0.0146(19) 0.026(2) -0.0015(17) 0.0019(16) 0.0040(16)
N5 0.027(2) 0.017(2) 0.026(2) 0.0030(17) 0.0059(16) 0.0016(16)
N6 0.025(2) 0.025(2) 0.0170(19) 0.0019(17) -0.0007(15) -0.0001(17)
O1W 0.040(2) 0.054(3) 0.069(3) -0.019(2) -0.025(2) 0.011(2)
P1 0.0230(7) 0.0269(7) 0.0379(8) 0.0039(6) -0.0005(5) 0.0023(5)
P2 0.0248(6) 0.0207(7) 0.0232(6) 0.0002(5) -0.0008(5) 0.0024(5)
Zn1 0.0174(3) 0.0180(3) 0.0181(3) 0.0004(2) 0.00133(19) 0.0016(2)

#----------------------------------------------------------------------------#

# MOLECULAR GEOMETRY
#

#--------------------------------------------------------------------------- -#

_geom_special_details            
;

All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell s.u.'s are taken

into account individually in the estimation of s.u.'s in distances, angles

and torsion angles; correlations between s.u.'s in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell s.u.'s is used for estimating s.u.'s involving l.s.
planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

C1 N1 1.315(6) . ?
C1 C2 1.419(6) . ?
C1 C13 1.509(7) . ?
C2 C3 1.357(7) . ?
C2 H2 0.95 . ?
C3 C4 1.414(7) . ?
C3 H3 0.95 . ?
C4 C12 1.406(6) . ?
C4 C5 1.426(7) . ?
C5 C6 1.358(7) . ?
C5 H5 0.95 . ?
C6 C7 1.437(6) . ?
C6 H6 0.95 . ?
C7 C11 1.393(6) . ?
C7 C8 1.411(6) . ?
C8 C9 1.369(6) . ?
C8 H8 0.95 . ?
C9 C10 1.409(7) . ?
C9 H9 0.95 . ?
C10 N2 1.322(5) . ?
C10 C17 1.511(6) . ?
C11 N2 1.365(5) . ?
C11 C12 1.436(6) . ?
C12 N1 1.363(6) . ?
C13 N5 1.463(6) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 N5 1.477(6) . ?
C14 C15 1.509(7) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 N6 1.483(6) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 N6 1.479(6) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 N3 1.457(6) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 N3 1.465(7) . ?
C18 C19 1.525(7) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 N4 1.485(6) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 N4 1.477(5) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
F1 P1 1.592(4) . ?
F2 P1 1.584(3) . ?
F3 P1 1.590(4) . ?
F4 P1 1.593(3) . ?
F5 P1 1.592(4) . ?
F6 P1 1.577(4) . ?
F7 P2 1.608(3) . ?
F8 P2 1.610(3) . ?
F9 P2 1.599(3) . ?
F10 P2 1.585(3) . ?
F11 P2 1.616(3) . ?
F12 P2 1.584(3) . ?
N1 Zn1 2.160(3) . ?
N2 Zn1 2.169(4) . ?
N3 Zn1 2.475(4) . ?
N3 H3N 0.9037 . ?
N4 Zn1 2.062(4) . ?
N4 H4N 0.9125 . ?
N5 Zn1 2.475(4) . ?
N5 H5N 0.9117 . ?
N6 Zn1 2.059(4) . ?
N6 H6N 0.9109 . ?
O1W H1D 0.7436 . ?
O1W H1E 0.841 . ?

loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag

N1 C1 C2 121.4(5) . . ?
N1 C1 C13 117.3(4) . . ?
C2 C1 C13 121.3(4) . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C12 C4 C3 115.8(4) . . ?
C12 C4 C5 119.8(4) . . ?
C3 C4 C5 124.4(4) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C11 C7 C8 116.9(4) . . ?
C11 C7 C6 118.7(4) . . ?
C8 C7 C6 124.4(4) . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 121.3(4) . . ?
N2 C10 C17 117.1(4) . . ?
C9 C10 C17 121.6(4) . . ?
N2 C11 C7 123.7(4) . . ?
N2 C11 C12 115.7(4) . . ?
C7 C11 C12 120.6(4) . . ?
N1 C12 C4 123.6(4) . . ?
N1 C12 C11 117.3(4) . . ?
C4 C12 C11 119.1(4) . . ?
N5 C13 C1 110.8(4) . . ?
N5 C13 H13A 109.5 . . ?
C1 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N5 C14 C15 108.6(4) . . ?
N5 C14 H14A 110 . . ?
C15 C14 H14A 110 . . ?
N5 C14 H14B 110 . . ?
C15 C14 H14B 110 . . ?
H14A C14 H14B 108.3 . . ?
N6 C15 C14 110.3(4) . . ?
N6 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N6 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C10 111.3(4) . . ?
N3 C17 H17A 109.4 . . ?
C10 C17 H17A 109.4 . . ?
N3 C17 H17B 109.4 . . ?
C10 C17 H17B 109.4 . . ?
H17A C17 H17B 108 . . ?
N3 C18 C19 109.0(4) . . ?
N3 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N3 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N4 C19 C18 110.6(4) . . ?
N4 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 N1 C12 119.0(4) . . ?
C1 N1 Zn1 125.6(3) . . ?
C12 N1 Zn1 115.5(3) . . ?
C10 N2 C11 118.5(4) . . ?
C10 N2 Zn1 125.5(3) . . ?
C11 N2 Zn1 115.9(3) . . ?
C17 N3 C18 113.4(4) . . ?
C17 N3 Zn1 111.4(3) . . ?
C18 N3 Zn1 100.6(3) . . ?
C17 N3 H3N 111.2 . . ?
C18 N3 H3N 107.8 . . ?
Zn1 N3 H3N 112 . . ?
C20 N4 C19 111.4(4) . . ?
C20 N4 Zn1 111.3(3) . . ?
C19 N4 Zn1 114.0(3) . . ?
C20 N4 H4N 107.2 . . ?
C19 N4 H4N 101 . . ?
Zn1 N4 H4N 111.3 . . ?
C13 N5 C14 112.8(4) . . ?
C13 N5 Zn1 110.7(3) . . ?
C14 N5 Zn1 99.6(3) . . ?
C13 N5 H5N 104.5 . . ?
C14 N5 H5N 110.6 . . ?
Zn1 N5 H5N 118.9 . . ?
C16 N6 C15 112.4(4) . . ?
C16 N6 Zn1 111.6(3) . . ?
C15 N6 Zn1 111.1(3) . . ?
C16 N6 H6N 104.8 . . ?
C15 N6 H6N 106.5 . . ?
Zn1 N6 H6N 110.2 . . ?
H1D O1W H1E 98.5 . . ?
F6 P1 F2 92.9(2) . . ?
F6 P1 F3 90.9(3) . . ?
F2 P1 F3 93.0(2) . . ?
F6 P1 F5 177.1(3) . . ?
F2 P1 F5 89.3(2) . . ?
F3 P1 F5 90.9(2) . . ?
F6 P1 F1 89.3(3) . . ?
F2 P1 F1 88.9(2) . . ?
F3 P1 F1 178.0(2) . . ?
F5 P1 F1 88.8(2) . . ?
F6 P1 F4 88.53(19) . . ?
F2 P1 F4 178.1(2) . . ?
F3 P1 F4 88.23(18) . . ?
F5 P1 F4 89.30(19) . . ?
F1 P1 F4 89.83(18) . . ?
F12 P2 F10 91.18(17) . . ?
F12 P2 F9 91.25(16) . . ?
F10 P2 F9 90.76(17) . . ?
F12 P2 F7 89.84(15) . . ?
F10 P2 F7 90.35(17) . . ?
F9 P2 F7 178.43(19) . . ?
F12 P2 F8 89.87(16) . . ?
F10 P2 F8 178.86(19) . . ?
F9 P2 F8 89.65(17) . . ?
F7 P2 F8 89.22(17) . . ?
F12 P2 F11 178.27(17) . . ?
F10 P2 F11 90.17(17) . . ?
F9 P2 F11 89.81(16) . . ?
F7 P2 F11 89.07(16) . . ?
F8 P2 F11 88.77(17) . . ?
N6 Zn1 N4 130.07(15) . . ?
N6 Zn1 N1 110.45(14) . . ?
N4 Zn1 N1 108.48(14) . . ?
N6 Zn1 N2 104.29(14) . . ?
N4 Zn1 N2 114.79(15) . . ?
N1 Zn1 N2 75.60(13) . . ?
N6 Zn1 N5 79.30(14) . . ?
N4 Zn1 N5 85.89(14) . . ?
N1 Zn1 N5 70.03(13) . . ?
N2 Zn1 N5 144.23(13) . . ?
N6 Zn1 N3 87.78(14) . . ?
N4 Zn1 N3 78.34(14) . . ?
N1 Zn1 N3 144.02(14) . . ?
N2 Zn1 N3 69.79(13) . . ?
N5 Zn1 N3 145.64(13) . . ?

loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag

N1 C1 C2 C3 1.1(7) . . . . ?
C13 C1 C2 C3 -177.4(4) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C2 C3 C4 C12 1.4(6) . . . . ?
C2 C3 C4 C5 -177.4(4) . . . . ?
C12 C4 C5 C6 -0.8(6) . . . . ?
C3 C4 C5 C6 177.9(4) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C5 C6 C7 C11 1.0(6) . . . . ?
C5 C6 C7 C8 -179.5(4) . . . . ?
C11 C7 C8 C9 0.8(6) . . . . ?
C6 C7 C8 C9 -178.7(4) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C8 C9 C10 N2 -2.0(7) . . . . ?
C8 C9 C10 C17 179.4(4) . . . . ?
C8 C7 C11 N2 -2.0(6) . . . . ?
C6 C7 C11 N2 177.6(4) . . . . ?
C8 C7 C11 C12 178.5(4) . . . . ?
C6 C7 C11 C12 -2.0(6) . . . . ?
C3 C4 C12 N1 -0.1(6) . . . . ?
C5 C4 C12 N1 178.7(4) . . . . ?
C3 C4 C12 C11 -178.9(4) . . . . ?
C5 C4 C12 C11 -0.1(6) . . . . ?
N2 C11 C12 N1 3.1(6) . . . . ?
C7 C11 C12 N1 -177.4(4) . . . . ?
N2 C11 C12 C4 -178.0(4) . . . . ?
C7 C11 C12 C4 1.5(6) . . . . ?
N1 C1 C13 N5 19.4(6) . . . . ?
C2 C1 C13 N5 -162.0(4) . . . . ?
N5 C14 C15 N6 64.9(5) . . . . ?
N2 C10 C17 N3 15.0(6) . . . . ?
C9 C10 C17 N3 -166.4(4) . . . . ?
N3 C18 C19 N4 60.5(5) . . . . ?
C2 C1 N1 C12 0.2(6) . . . . ?
C13 C1 N1 C12 178.7(4) . . . . ?
C2 C1 N1 Zn1 -179.9(3) . . . . ?
C13 C1 N1 Zn1 -1.4(6) . . . . ?
C4 C12 N1 C1 -0.7(6) . . . . ?
C11 C12 N1 C1 178.2(4) . . . . ?
C4 C12 N1 Zn1 179.4(3) . . . . ?
C11 C12 N1 Zn1 -1.7(5) . . . . ?
C9 C10 N2 C11 0.9(6) . . . . ?
C17 C10 N2 C11 179.6(4) . . . . ?
C9 C10 N2 Zn1 -175.2(3) . . . . ?
C17 C10 N2 Zn1 3.5(6) . . . . ?
C7 C11 N2 C10 1.1(6) . . . . ?
C12 C11 N2 C10 -179.3(4) . . . . ?
C7 C11 N2 Zn1 177.6(3) . . . . ?
C12 C11 N2 Zn1 -2.9(5) . . . . ?
C10 C17 N3 C18 89.4(5) . . . . ?
C10 C17 N3 Zn1 -23.2(5) . . . . ?
C19 C18 N3 C17 -164.9(4) . . . . ?
C19 C18 N3 Zn1 -45.9(4) . . . . ?
C18 C19 N4 C20 87.6(5) . . . . ?
C18 C19 N4 Zn1 -39.3(5) . . . . ?
C1 C13 N5 C14 85.4(5) . . . . ?
C1 C13 N5 Zn1 -25.3(5) . . . . ?
C15 C14 N5 C13 -161.8(4) . . . . ?
C15 C14 N5 Zn1 -44.4(4) . . . . ?
C14 C15 N6 C16 79.0(5) . . . . ?
C14 C15 N6 Zn1 -46.8(4) . . . . ?
C16 N6 Zn1 N4 173.7(3) . . . . ?
C15 N6 Zn1 N4 -60.1(4) . . . . ?
C16 N6 Zn1 N1 -47.2(3) . . . . ?
C15 N6 Zn1 N1 79.0(3) . . . . ?
C16 N6 Zn1 N2 32.5(3) . . . . ?
C15 N6 Zn1 N2 158.7(3) . . . . ?
C16 N6 Zn1 N5 -111.0(3) . . . . ?
C15 N6 Zn1 N5 15.2(3) . . . . ?
C16 N6 Zn1 N3 101.0(3) . . . . ?
C15 N6 Zn1 N3 -132.8(3) . . . . ?
C20 N4 Zn1 N6 165.7(3) . . . . ?
C19 N4 Zn1 N6 -67.3(4) . . . . ?
C20 N4 Zn1 N1 26.0(3) . . . . ?
C19 N4 Zn1 N1 153.0(3) . . . . ?
C20 N4 Zn1 N2 -56.2(3) . . . . ?
C19 N4 Zn1 N2 70.8(3) . . . . ?
C20 N4 Zn1 N5 93.4(3) . . . . ?
C19 N4 Zn1 N5 -139.6(3) . . . . ?
C20 N4 Zn1 N3 -117.3(3) . . . . ?
C19 N4 Zn1 N3 9.7(3) . . . . ?
C1 N1 Zn1 N6 -79.6(4) . . . . ?
C12 N1 Zn1 N6 100.3(3) . . . . ?
C1 N1 Zn1 N4 68.5(4) . . . . ?
C12 N1 Zn1 N4 -111.6(3) . . . . ?
C1 N1 Zn1 N2 -179.7(4) . . . . ?
C12 N1 Zn1 N2 0.2(3) . . . . ?
C1 N1 Zn1 N5 -9.8(3) . . . . ?
C12 N1 Zn1 N5 170.1(3) . . . . ?
C1 N1 Zn1 N3 164.1(3) . . . . ?
C12 N1 Zn1 N3 -16.0(4) . . . . ?
C10 N2 Zn1 N6 69.8(4) . . . . ?
C11 N2 Zn1 N6 -106.4(3) . . . . ?
C10 N2 Zn1 N4 -78.3(4) . . . . ?
C11 N2 Zn1 N4 105.5(3) . . . . ?
C10 N2 Zn1 N1 177.7(4) . . . . ?
C11 N2 Zn1 N1 1.5(3) . . . . ?
C10 N2 Zn1 N5 161.3(3) . . . . ?
C11 N2 Zn1 N5 -14.9(4) . . . . ?
C10 N2 Zn1 N3 -12.4(3) . . . . ?
C11 N2 Zn1 N3 171.5(3) . . . . ?
C13 N5 Zn1 N6 135.5(3) . . . . ?
C14 N5 Zn1 N6 16.5(3) . . . . ?
C13 N5 Zn1 N4 -92.4(3) . . . . ?
C14 N5 Zn1 N4 148.6(3) . . . . ?
C13 N5 Zn1 N1 18.9(3) . . . . ?
C14 N5 Zn1 N1 -100.1(3) . . . . ?
C13 N5 Zn1 N2 35.8(4) . . . . ?
C14 N5 Zn1 N2 -83.2(3) . . . . ?
C13 N5 Zn1 N3 -154.8(3) . . . . ?
C14 N5 Zn1 N3 86.2(3) . . . . ?
C17 N3 Zn1 N6 -87.3(3) . . . . ?
C18 N3 Zn1 N6 152.3(3) . . . . ?
C17 N3 Zn1 N4 141.0(3) . . . . ?
C18 N3 Zn1 N4 20.6(3) . . . . ?
C17 N3 Zn1 N1 35.5(4) . . . . ?
C18 N3 Zn1 N1 -84.9(4) . . . . ?
C17 N3 Zn1 N2 18.8(3) . . . . ?
C18 N3 Zn1 N2 -101.6(3) . . . . ?
C17 N3 Zn1 N5 -154.6(3) . . . . ?
C18 N3 Zn1 N5 85.0(3) . . . . ?

# END of CIF

#===========================================================================

#SUBMISSION INFORMATION

#

# For a journal send the form to the address specified by the journal

#

# For a private communication to the CCDC send the form to the address

# deposit@ccdc.cam.ac.uk

#

# For up-to-date information on deposition procedures, check the website

# http://www.ccdc.cam.ac.uk/

#------------------ SECTION 2. COMPOUND(S) DETAILS #------------------------#

data_gtcni1b
_database_code_depnum_ccdc_archive 'CCDC 862765'

_audit_creation_date             2011-06-03T15:31:23-00:00

_audit_creation_method           'WinGX routine CIF_UPDATE'

_audit_conform_dict_name         cif_core.dic

_audit_conform_dict_version      2.4

_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#

# CHEMICAL INFORMATION
#

#----------------------------------------------------------------------------#

_chemical_name_systematic        
;

(2,9-bis(2',5'-diazahexanyl)-1,10-phenanthroline)-nickel(II)

bis(hexafluorophosphate)

;

_chemical_formula_moiety         'C20 H27 N6 Ni, 2(F6 P)'

_chemical_formula_sum            'C20 H27 F12 N6 Ni P2'

_chemical_formula_weight         700.13

_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#

# UNIT CELL INFORMATION
#

#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic

_space_group_name_H-M_alt        'P 1 21/n 1'

_space_group_name_Hall           '-P 2yn'

_space_group_IT_number           14

loop_

_space_group_symop_operation_xyz

'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8678(2)

_cell_length_b                   24.4763(6)

_cell_length_c                   12.1043(4)

_cell_angle_alpha                90

_cell_angle_beta                 93.802(3)

_cell_angle_gamma                90

_cell_volume                     2621.47(12)

_cell_formula_units_Z            4

_cell_measurement_temperature    90(2)

_cell_measurement_reflns_used    7952

_cell_measurement_theta_min      3.3744

_cell_measurement_theta_max      25.9954

_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#

# CRYSTAL INFORMATION
#

#----------------------------------------------------------------------------#

_exptl_crystal_description       prism

_exptl_crystal_colour            purple

_exptl_crystal_size_max          0.33

_exptl_crystal_size_mid          0.3

_exptl_crystal_size_min          0.27

_exptl_crystal_density_diffrn    1.774

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1420

loop_

_exptl_crystal_face_index_h

_exptl_crystal_face_index_k

_exptl_crystal_face_index_l

_exptl_crystal_face_perp_dist

2 -17 14 0.1333
-2 17 -14 0.1333
-2 -31 -7 0.1483
2 31 7 0.1483
-12 3 3 0.1418
12 -3 -3 0.1418

_exptl_special_details           
;

?

;

#----------------------------------------------------------------------------#

# ABSORPTION CORRECTION
#

#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.972

_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)

(compiled Apr 28 2010,14:27:37)

Analytical numeric absorption correction using a multifaceted crystal

model based on expressions derived by R.C. Clark &
J.S.

(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;

_exptl_absorpt_correction_T_min  0.759

_exptl_absorpt_correction_T_max  0.802

#----------------------------------------------------------------------------#

# DATA COLLECTION
#

#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      90(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_monochromator  graphite

_diffrn_radiation_probe          x-ray

_diffrn_detector_area_resol_mean 10.4685

_diffrn_orient_matrix_ub_11      -0.0755619

_diffrn_orient_matrix_ub_12      -0.0003771

_diffrn_orient_matrix_ub_13      0.0159163

_diffrn_orient_matrix_ub_21      -0.0186565

_diffrn_orient_matrix_ub_22      0.0215826

_diffrn_orient_matrix_ub_23      -0.0375363

_diffrn_orient_matrix_ub_31      -0.0193811

_diffrn_orient_matrix_ub_32      -0.0193387

_diffrn_orient_matrix_ub_33      -0.04222

_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'

_diffrn_measurement_method       '\w scans'

_diffrn_reflns_av_R_equivalents  0.0475

_diffrn_reflns_av_unetI/netI     0.0505

_diffrn_reflns_number            18721

_diffrn_reflns_limit_h_min       -10

_diffrn_reflns_limit_h_max       8

_diffrn_reflns_limit_k_min       -30

_diffrn_reflns_limit_k_max       30

_diffrn_reflns_limit_l_min       -11

_diffrn_reflns_limit_l_max       14

_diffrn_reflns_theta_min         3.38

_diffrn_reflns_theta_max         26.05

_diffrn_reflns_theta_full        26.05

_diffrn_measured_fraction_theta_full 0.997

_diffrn_measured_fraction_theta_max 0.997

_reflns_number_total             5157

_reflns_number_gt                3925

_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#

# COMPUTER PROGRAMS USED
#

#----------------------------------------------------------------------------#

_computing_data_collection       
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)

(compiled Apr 28 2010,14:27:37)

;

_computing_cell_refinement       
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)

(compiled Apr 28 2010,14:27:37)

;

_computing_data_reduction        
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)

(compiled Apr 28 2010,14:27:37)

;

_computing_structure_solution    SHELXLS-97

_solved_by                       'Dr. Marcos Flores-Alamo'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'

_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#

# STRUCTURE SOLUTION

#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#

# REFINEMENT INFORMATION
#

#----------------------------------------------------------------------------#

_refine_special_details          
;

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ 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/[\s^2^(Fo^2^)+(0.0566P)^2^+2.2931P] where
P=(Fo^2^+2Fc^2^)/3
;

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none

_refine_ls_number_reflns         5157

_refine_ls_number_parameters     379

_refine_ls_number_restraints     42

_refine_ls_R_factor_all          0.0636

_refine_ls_R_factor_gt           0.0445

_refine_ls_wR_factor_ref         0.1161

_refine_ls_wR_factor_gt          0.1094

_refine_ls_goodness_of_fit_ref   1.068

_refine_ls_restrained_S_all      1.063

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0

_refine_diff_density_max         1.125

_refine_diff_density_min         -0.853

_refine_diff_density_rms         0.092

#----------------------------------------------------------------------------#

# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS
#

#----------------------------------------------------------------------------#

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

F7 F 0.5540(2) 0.24085(7) 0.58348(17) 0.0277(5) Uani 1 1 d . A .
F9 F 0.3515(3) 0.18546(11) 0.7618(2) 0.0540(8) Uani 1 1 d . A .
P2 P 0.45015(10) 0.21267(4) 0.67310(9) 0.0271(2) Uani 1 1 d . . .
F8 F 0.4397(5) 0.15496(15) 0.6055(4) 0.0320(4) Uani 0.5619(19) 1 d PU A 1
F10 F 0.4649(4) 0.26281(14) 0.7555(3) 0.0320(4) Uani 0.5619(19) 1 d PU A 1
F11 F 0.6058(4) 0.18829(15) 0.7384(3) 0.0320(4) Uani 0.5619(19) 1 d PU A 1
F12 F 0.2984(4) 0.23082(15) 0.6226(4) 0.0320(4) Uani 0.5619(19) 1 d PU A 1
F8A F 0.5096(6) 0.1580(2) 0.6340(5) 0.0320(4) Uani 0.4381(19) 1 d PU A 2
F10A F 0.3900(5) 0.27873(19) 0.6806(4) 0.0320(4) Uani 0.4381(19) 1 d PU A 2
F11A F 0.5773(5) 0.22743(19) 0.7580(4) 0.0320(4) Uani 0.4381(19) 1 d PU A 2
F12A F 0.3232(5) 0.2112(2) 0.5604(5) 0.0320(4) Uani 0.4381(19) 1 d PU A 2
H4N H 1.006(5) 0.3255(17) 0.933(4) 0.038 Uiso 1 1 d . . .
H6N H 0.612(4) 0.3264(17) 0.682(4) 0.038 Uiso 1 1 d . . .
H3N H 0.802(5) 0.2443(16) 0.708(3) 0.038 Uiso 1 1 d . . .
H5N H 0.751(5) 0.3694(16) 0.966(4) 0.038 Uiso 1 1 d . . .
C1 C 1.0265(4) 0.31344(13) 0.5739(3) 0.0179(7) Uani 1 1 d . . .
C2 C 1.1233(4) 0.31934(14) 0.4877(3) 0.0207(7) Uani 1 1 d . . .
H2 H 1.1463 0.2886 0.444 0.025 Uiso 1 1 calc R . .
C3 C 1.1848(4) 0.36938(14) 0.4662(3) 0.0215(7) Uani 1 1 d . . .
H3 H 1.2498 0.3733 0.4073 0.026 Uiso 1 1 calc R . .
C4 C 1.1517(4) 0.41512(13) 0.5317(3) 0.0172(7) Uani 1 1 d . . .
C5 C 1.2123(4) 0.46938(13) 0.5235(3) 0.0217(8) Uani 1 1 d . . .
H5 H 1.2797 0.4773 0.4678 0.026 Uiso 1 1 calc R . .
C6 C 1.1747(4) 0.50949(13) 0.5943(3) 0.0224(8) Uani 1 1 d . . .
H6 H 1.2189 0.5446 0.5883 0.027 Uiso 1 1 calc R . .
C7 C 1.0703(3) 0.50039(12) 0.6778(3) 0.0164(7) Uani 1 1 d . . .
C8 C 1.0222(4) 0.53896(13) 0.7551(3) 0.0198(7) Uani 1 1 d . . .
H8 H 1.058 0.5755 0.7533 0.024 Uiso 1 1 calc R . .
C9 C 0.9242(4) 0.52395(12) 0.8325(3) 0.0186(7) Uani 1 1 d . . .
H9 H 0.8913 0.5501 0.8837 0.022 Uiso 1 1 calc R . .
C10 C 0.8722(3) 0.46935(12) 0.8360(3) 0.0143(7) Uani 1 1 d . . .
C11 C 1.0096(3) 0.44848(12) 0.6857(3) 0.0139(6) Uani 1 1 d . . .
C12 C 1.0518(3) 0.40570(12) 0.6134(3) 0.0147(7) Uani 1 1 d . . .
C13 C 0.7763(4) 0.44632(12) 0.9230(3) 0.0171(7) Uani 1 1 d . . .
H13A H 0.8327 0.4489 0.9962 0.021 Uiso 1 1 calc R . .
H13B H 0.6835 0.4686 0.9257 0.021 Uiso 1 1 calc R . .
C14 C 0.5716(4) 0.38246(13) 0.8615(3) 0.0200(7) Uani 1 1 d . . .
H14A H 0.5089 0.4074 0.9036 0.024 Uiso 1 1 calc R . .
H14B H 0.5372 0.3446 0.8737 0.024 Uiso 1 1 calc R . .
C15 C 0.5530(4) 0.39604(13) 0.7400(3) 0.0190(7) Uani 1 1 d . . .
H15A H 0.4458 0.3915 0.713 0.023 Uiso 1 1 calc R . .
H15B H 0.582 0.4346 0.7282 0.023 Uiso 1 1 calc R . .
C16 C 0.6450(4) 0.37510(14) 0.5603(3) 0.0230(8) Uani 1 1 d . . .
H16A H 0.5398 0.3766 0.5301 0.035 Uiso 1 1 calc R . .
H16B H 0.7004 0.348 0.5193 0.035 Uiso 1 1 calc R . .
H16C H 0.692 0.4111 0.5533 0.035 Uiso 1 1 calc R . .
C17 C 0.9492(4) 0.26103(13) 0.6056(3) 0.0227(8) Uani 1 1 d . . .
H17 H 0.9411 0.2295 0.5598 0.027 Uiso 1 1 calc R . .
C18 C 0.9913(4) 0.24086(13) 0.8052(3) 0.0225(8) Uani 1 1 d . . .
H18A H 1.0364 0.2068 0.7784 0.027 Uiso 1 1 calc R . .
H18B H 0.934 0.2318 0.8703 0.027 Uiso 1 1 calc R . .
C19 C 1.1146(4) 0.28124(12) 0.8382(3) 0.0196(7) Uani 1 1 d . . .
H19A H 1.183 0.2656 0.898 0.024 Uiso 1 1 calc R . .
H19B H 1.1748 0.289 0.774 0.024 Uiso 1 1 calc R . .
C20 C 1.1646(4) 0.37304(13) 0.9057(3) 0.0212(8) Uani 1 1 d . . .
H20A H 1.2389 0.3575 0.9604 0.032 Uiso 1 1 calc R . .
H20B H 1.1186 0.4055 0.9368 0.032 Uiso 1 1 calc R . .
H20C H 1.2149 0.3832 0.839 0.032 Uiso 1 1 calc R . .
N1 N 0.9133(3) 0.43358(10) 0.7626(2) 0.0139(6) Uani 1 1 d . . .
N2 N 0.9915(3) 0.35599(10) 0.6340(2) 0.0137(5) Uani 1 1 d . . .
N3 N 0.8875(3) 0.26469(10) 0.7164(2) 0.0170(6) Uani 1 1 d . . .
N4 N 1.0466(3) 0.33233(11) 0.8769(2) 0.0159(6) Uani 1 1 d . . .
N5 N 0.7328(3) 0.38804(10) 0.9015(2) 0.0161(6) Uani 1 1 d . . .
N6 N 0.6491(3) 0.35953(11) 0.6777(2) 0.0154(6) Uani 1 1 d . . .
Ni1 Ni 0.86242(4) 0.353183(15) 0.76507(3) 0.01222(13) Uani 1 1 d . . .
F1 F 0.6335(2) 0.62480(8) 0.7878(2) 0.0339(5) Uani 1 1 d . . .
F2 F 0.5953(2) 0.56005(8) 0.91615(17) 0.0258(5) Uani 1 1 d . . .
F3 F 0.3746(2) 0.53787(9) 0.8241(2) 0.0414(6) Uani 1 1 d . . .
F4 F 0.4124(2) 0.60259(8) 0.69569(17) 0.0274(5) Uani 1 1 d . . .
F5 F 0.4189(2) 0.62543(9) 0.87746(18) 0.0349(5) Uani 1 1 d . . .
F6 F 0.5901(3) 0.53766(8) 0.73443(18) 0.0359(6) Uani 1 1 d . . .
P1 P 0.50317(9) 0.58121(3) 0.80568(7) 0.0169(2) Uani 1 1 d . . .

loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

F7 0.0343(12) 0.0223(10) 0.0264(13) -0.0022(8) 0.0012(10) -0.0033(8)
F9 0.0371(14) 0.0703(17) 0.0586(19) -0.0371(14) 0.0321(13) -0.0336(12)
P2 0.0137(4) 0.0316(5) 0.0364(6) -0.0164(4) 0.0049(4) -0.0042(4)
F8 0.0293(9) 0.0322(8) 0.0353(11) 0.0015(7) 0.0081(8) -0.0058(7)
F10 0.0293(9) 0.0322(8) 0.0353(11) 0.0015(7) 0.0081(8) -0.0058(7)
F11 0.0293(9) 0.0322(8) 0.0353(11) 0.0015(7) 0.0081(8) -0.0058(7)
F12 0.0293(9) 0.0322(8) 0.0353(11) 0.0015(7) 0.0081(8) -0.0058(7)
F8A 0.0293(9) 0.0322(8) 0.0353(11) 0.0015(7) 0.0081(8) -0.0058(7)
F10A 0.0293(9) 0.0322(8) 0.0353(11) 0.0015(7) 0.0081(8) -0.0058(7)
F11A 0.0293(9) 0.0322(8) 0.0353(11) 0.0015(7) 0.0081(8) -0.0058(7)
F12A 0.0293(9) 0.0322(8) 0.0353(11) 0.0015(7) 0.0081(8) -0.0058(7)
C1 0.0163(17) 0.0216(17) 0.0151(18) -0.0039(13) -0.0037(14) 0.0042(12)
C2 0.0200(17) 0.0299(19) 0.0121(18) -0.0044(14) 0.0004(14) 0.0056(14)
C3 0.0170(17) 0.036(2) 0.0115(18) 0.0007(14) 0.0044(14) 0.0048(14)
C4 0.0146(16) 0.0269(17) 0.0098(17) 0.0024(13) -0.0011(13) 0.0007(13)
C5 0.0167(18) 0.0323(19) 0.0165(19) 0.0056(14) 0.0044(15) -0.0059(14)
C6 0.0200(18) 0.0261(18) 0.021(2) 0.0073(14) -0.0023(15) -0.0086(14)
C7 0.0153(16) 0.0192(16) 0.0143(18) 0.0014(13) -0.0028(14) -0.0035(12)
C8 0.0209(17) 0.0142(16) 0.023(2) 0.0001(13) -0.0047(15) -0.0049(12)
C9 0.0192(17) 0.0151(16) 0.021(2) -0.0038(13) -0.0025(15) 0.0020(12)
C10 0.0116(15) 0.0161(16) 0.0147(18) -0.0017(12) -0.0026(13) 0.0032(12)
C11 0.0106(15) 0.0193(16) 0.0116(17) 0.0022(12) -0.0007(13) -0.0009(12)
C12 0.0137(16) 0.0186(16) 0.0113(17) -0.0006(12) -0.0014(13) -0.0019(12)
C13 0.0178(16) 0.0196(16) 0.0142(18) -0.0045(13) 0.0032(14) 0.0013(12)
C14 0.0155(17) 0.0248(18) 0.020(2) -0.0018(14) 0.0034(14) -0.0011(13)
C15 0.0122(16) 0.0219(17) 0.023(2) -0.0020(14) 0.0003(14) 0.0026(12)
C16 0.0227(18) 0.0330(19) 0.0132(19) 0.0018(14) -0.0008(15) 0.0006(14)
C17 0.0279(19) 0.0205(17) 0.020(2) -0.0122(14) 0.0036(16) -0.0032(14)
C18 0.0239(18) 0.0166(17) 0.027(2) 0.0012(14) -0.0012(16) 0.0039(13)
C19 0.0178(17) 0.0204(17) 0.0199(19) -0.0034(13) -0.0036(15) 0.0070(13)
C20 0.0156(17) 0.0255(17) 0.022(2) -0.0023(14) -0.0029(15) -0.0019(13)
N1 0.0126(13) 0.0154(13) 0.0136(15) 0.0004(10) 0.0012(11) 0.0013(10)
N2 0.0117(13) 0.0180(13) 0.0113(14) -0.0026(11) -0.0007(11) -0.0001(10)
N3 0.0160(14) 0.0161(14) 0.0186(16) -0.0020(11) 0.0006(12) -0.0009(11)
N4 0.0139(14) 0.0177(13) 0.0163(16) -0.0026(11) 0.0028(12) 0.0000(10)
N5 0.0150(14) 0.0186(14) 0.0149(16) 0.0001(11) 0.0023(12) 0.0002(11)
N6 0.0177(14) 0.0150(14) 0.0135(15) -0.0006(11) 0.0018(11) -0.0023(10)
Ni1 0.0119(2) 0.0124(2) 0.0125(2) -0.00097(15) 0.00211(16) -0.00083(15)
F1 0.0295(12) 0.0302(11) 0.0416(15) 0.0035(10) -0.0003(10) -0.0107(9)
F2 0.0296(11) 0.0270(11) 0.0203(12) 0.0010(8) -0.0027(9) 0.0108(8)
F3 0.0344(13) 0.0419(13) 0.0468(16) 0.0186(11) -0.0057(11) -0.0181(10)
F4 0.0313(11) 0.0287(11) 0.0209(12) 0.0038(8) -0.0070(9) 0.0023(8)
F5 0.0419(13) 0.0393(12) 0.0242(13) 0.0020(9) 0.0083(10) 0.0240(10)
F6 0.0507(14) 0.0314(12) 0.0260(13) -0.0077(9) 0.0045(11) 0.0177(10)
P1 0.0171(4) 0.0175(4) 0.0162(5) 0.0003(3) 0.0018(4) 0.0017(3)

#----------------------------------------------------------------------------#

# MOLECULAR GEOMETRY
#

#----------------------------------------------------------------------------#

_geom_special_details            
;

All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell s.u.'s are taken

into account individually in the estimation of s.u.'s in distances, angles

and torsion angles; correlations between s.u.'s in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell s.u.'s is used for estimating s.u.'s involving l.s.
planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

F7 P2 1.623(2) . ?
F9 P2 1.577(3) . ?
P2 F12 1.508(4) . ?
P2 F11A 1.518(5) . ?
P2 F8A 1.525(5) . ?
P2 F10 1.581(4) . ?
P2 F8 1.632(4) . ?
P2 F11 1.656(4) . ?
P2 F10A 1.707(5) . ?
P2 F12A 1.710(5) . ?
C1 N2 1.319(4) . ?
C1 C2 1.402(5) . ?
C1 C17 1.516(5) . ?
C2 C3 1.373(5) . ?
C2 H2 0.95 . ?
C3 C4 1.414(5) . ?
C3 H3 0.95 . ?
C4 C12 1.390(5) . ?
C4 C5 1.439(4) . ?
C5 C6 1.360(5) . ?
C5 H5 0.95 . ?
C6 C7 1.433(5) . ?
C6 H6 0.95 . ?
C7 C11 1.385(4) . ?
C7 C8 1.415(5) . ?
C8 C9 1.369(5) . ?
C8 H8 0.95 . ?
C9 C10 1.416(4) . ?
C9 H9 0.95 . ?
C10 N1 1.316(4) . ?
C10 C13 1.505(5) . ?
C11 N1 1.355(4) . ?
C11 C12 1.430(4) . ?
C12 N2 1.359(4) . ?
C13 N5 1.496(4) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 N5 1.485(4) . ?
C14 C15 1.507(5) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 N6 1.476(4) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 N6 1.469(4) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 N3 1.485(4) . ?
C17 H17 0.95 . ?
C18 N3 1.487(4) . ?
C18 C19 1.508(5) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 N4 1.478(4) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 N4 1.470(4) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
N1 Ni1 2.020(2) . ?
N2 Ni1 2.018(3) . ?
N3 Ni1 2.259(3) . ?
N3 H3N 0.91(4) . ?
N4 Ni1 2.114(3) . ?
N4 H4N 0.80(4) . ?
N5 Ni1 2.243(3) . ?
N5 H5N 0.91(4) . ?
N6 Ni1 2.110(3) . ?
N6 H6N 0.88(4) . ?
F1 P1 1.598(2) . ?
F2 P1 1.606(2) . ?
F3 P1 1.584(2) . ?
F4 P1 1.597(2) . ?
F5 P1 1.604(2) . ?
F6 P1 1.601(2) . ?

loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag

F12 P2 F11A 143.9(3) . . ?
F12 P2 F8A 116.7(3) . . ?
F11A P2 F8A 99.4(3) . . ?
F12 P2 F9 83.14(19) . . ?
F11A P2 F9 93.4(2) . . ?
F8A P2 F9 93.4(2) . . ?
F12 P2 F10 93.5(2) . . ?
F11A P2 F10 50.3(2) . . ?
F8A P2 F10 149.4(3) . . ?
F9 P2 F10 85.66(17) . . ?
F12 P2 F7 97.72(18) . . ?
F11A P2 F7 85.5(2) . . ?
F8A P2 F7 86.7(2) . . ?
F9 P2 F7 178.98(14) . . ?
F10 P2 F7 93.74(16) . . ?
F12 P2 F8 91.8(2) . . ?
F11A P2 F8 124.1(2) . . ?
F8A P2 F8 25.1(2) . . ?
F9 P2 F8 87.71(17) . . ?
F10 P2 F8 170.9(2) . . ?
F7 P2 F8 92.79(17) . . ?
F12 P2 F11 173.3(2) . . ?
F11A P2 F11 37.3(2) . . ?
F8A P2 F11 62.5(3) . . ?
F9 P2 F11 90.29(17) . . ?
F10 P2 F11 87.0(2) . . ?
F7 P2 F11 88.86(15) . . ?
F8 P2 F11 86.9(2) . . ?
F12 P2 F10A 57.9(2) . . ?
F11A P2 F10A 87.7(3) . . ?
F8A P2 F10A 164.4(3) . . ?
F9 P2 F10A 100.1(2) . . ?
F10 P2 F10A 40.9(2) . . ?
F7 P2 F10A 79.99(18) . . ?
F8 P2 F10A 147.0(2) . . ?
F11 P2 F10A 124.7(2) . . ?
F12 P2 F12A 32.9(2) . . ?
F11A P2 F12A 164.8(3) . . ?
F8A P2 F12A 87.5(3) . . ?
F9 P2 F12A 99.71(19) . . ?
F10 P2 F12A 122.8(2) . . ?
F7 P2 F12A 81.31(18) . . ?
F8 P2 F12A 64.5(2) . . ?
F11 P2 F12A 148.9(2) . . ?
F10A P2 F12A 82.6(2) . . ?
N2 C1 C2 120.5(3) . . ?
N2 C1 C17 113.7(3) . . ?
C2 C1 C17 125.8(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
C12 C4 C3 115.7(3) . . ?
C12 C4 C5 117.4(3) . . ?
C3 C4 C5 126.8(3) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 122.0(3) . . ?
C5 C6 H6 119 . . ?
C7 C6 H6 119 . . ?
C11 C7 C8 115.5(3) . . ?
C11 C7 C6 117.6(3) . . ?
C8 C7 C6 126.9(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N1 C10 C9 120.1(3) . . ?
N1 C10 C13 114.7(3) . . ?
C9 C10 C13 125.1(3) . . ?
N1 C11 C7 124.0(3) . . ?
N1 C11 C12 115.2(3) . . ?
C7 C11 C12 120.7(3) . . ?
N2 C12 C4 123.8(3) . . ?
N2 C12 C11 114.9(3) . . ?
C4 C12 C11 121.3(3) . . ?
N5 C13 C10 112.7(3) . . ?
N5 C13 H13A 109 . . ?
C10 C13 H13A 109 . . ?
N5 C13 H13B 109 . . ?
C10 C13 H13B 109 . . ?
H13A C13 H13B 107.8 . . ?
N5 C14 C15 109.8(3) . . ?
N5 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N5 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N6 C15 C14 109.6(3) . . ?
N6 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N6 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C1 112.2(3) . . ?
N3 C17 H17 123.9 . . ?
C1 C17 H17 123.9 . . ?
N3 C18 C19 109.7(3) . . ?
N3 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
N3 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N4 C19 C18 109.5(3) . . ?
N4 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
N4 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 N1 C11 120.1(3) . . ?
C10 N1 Ni1 124.5(2) . . ?
C11 N1 Ni1 115.1(2) . . ?
C1 N2 C12 119.7(3) . . ?
C1 N2 Ni1 125.0(2) . . ?
C12 N2 Ni1 115.2(2) . . ?
C17 N3 C18 112.5(3) . . ?
C17 N3 Ni1 109.98(19) . . ?
C18 N3 Ni1 104.76(19) . . ?
C17 N3 H3N 103(3) . . ?
C18 N3 H3N 110(3) . . ?
Ni1 N3 H3N 117(3) . . ?
C20 N4 C19 110.5(3) . . ?
C20 N4 Ni1 119.7(2) . . ?
C19 N4 Ni1 108.4(2) . . ?
C20 N4 H4N 107(3) . . ?
C19 N4 H4N 108(3) . . ?
Ni1 N4 H4N 103(3) . . ?
C14 N5 C13 112.1(2) . . ?
C14 N5 Ni1 104.7(2) . . ?
C13 N5 Ni1 110.60(19) . . ?
C14 N5 H5N 110(3) . . ?
C13 N5 H5N 108(3) . . ?
Ni1 N5 H5N 112(3) . . ?
C16 N6 C15 111.0(3) . . ?
C16 N6 Ni1 117.9(2) . . ?
C15 N6 Ni1 108.52(19) . . ?
C16 N6 H6N 108(3) . . ?
C15 N6 H6N 107(3) . . ?
Ni1 N6 H6N 103(3) . . ?
N2 Ni1 N1 79.42(10) . . ?
N2 Ni1 N6 98.05(10) . . ?
N1 Ni1 N6 96.58(10) . . ?
N2 Ni1 N4 93.27(11) . . ?
N1 Ni1 N4 94.63(10) . . ?
N6 Ni1 N4 165.34(11) . . ?
N2 Ni1 N5 155.67(10) . . ?
N1 Ni1 N5 76.47(10) . . ?
N6 Ni1 N5 81.66(10) . . ?
N4 Ni1 N5 91.85(10) . . ?
N2 Ni1 N3 75.94(10) . . ?
N1 Ni1 N3 154.73(11) . . ?
N6 Ni1 N3 92.33(10) . . ?
N4 Ni1 N3 81.37(10) . . ?
N5 Ni1 N3 128.37(10) . . ?
F3 P1 F4 90.54(12) . . ?
F3 P1 F1 179.62(14) . . ?
F4 P1 F1 89.84(12) . . ?
F3 P1 F6 90.40(14) . . ?
F4 P1 F6 90.18(12) . . ?
F1 P1 F6 89.61(13) . . ?
F3 P1 F5 90.57(14) . . ?
F4 P1 F5 90.19(11) . . ?
F1 P1 F5 89.42(13) . . ?
F6 P1 F5 178.97(14) . . ?
F3 P1 F2 89.87(12) . . ?
F4 P1 F2 179.59(13) . . ?
F1 P1 F2 89.75(12) . . ?
F6 P1 F2 89.85(11) . . ?
F5 P1 F2 89.78(11) . . ?

loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag

N2 C1 C2 C3 1.2(5) . . . . ?
C17 C1 C2 C3 179.0(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C12 -2.0(5) . . . . ?
C2 C3 C4 C5 176.7(3) . . . . ?
C12 C4 C5 C6 0.9(5) . . . . ?
C3 C4 C5 C6 -177.8(3) . . . . ?
C4 C5 C6 C7 -1.9(5) . . . . ?
C5 C6 C7 C11 1.0(5) . . . . ?
C5 C6 C7 C8 -179.5(3) . . . . ?
C11 C7 C8 C9 1.2(5) . . . . ?
C6 C7 C8 C9 -178.3(3) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 N1 -2.5(5) . . . . ?
C8 C9 C10 C13 174.1(3) . . . . ?
C8 C7 C11 N1 -1.6(5) . . . . ?
C6 C7 C11 N1 177.9(3) . . . . ?
C8 C7 C11 C12 -178.8(3) . . . . ?
C6 C7 C11 C12 0.7(4) . . . . ?
C3 C4 C12 N2 2.1(5) . . . . ?
C5 C4 C12 N2 -176.7(3) . . . . ?
C3 C4 C12 C11 179.6(3) . . . . ?
C5 C4 C12 C11 0.8(4) . . . . ?
N1 C11 C12 N2 -1.3(4) . . . . ?
C7 C11 C12 N2 176.1(3) . . . . ?
N1 C11 C12 C4 -179.0(3) . . . . ?
C7 C11 C12 C4 -1.6(5) . . . . ?
N1 C10 C13 N5 -6.1(4) . . . . ?
C9 C10 C13 N5 177.1(3) . . . . ?
N5 C14 C15 N6 58.1(3) . . . . ?
N2 C1 C17 N3 -16.8(4) . . . . ?
C2 C1 C17 N3 165.2(3) . . . . ?
N3 C18 C19 N4 58.7(4) . . . . ?
C9 C10 N1 C11 2.2(4) . . . . ?
C13 C10 N1 C11 -174.7(3) . . . . ?
C9 C10 N1 Ni1 174.7(2) . . . . ?
C13 C10 N1 Ni1 -2.2(4) . . . . ?
C7 C11 N1 C10 -0.1(5) . . . . ?
C12 C11 N1 C10 177.3(3) . . . . ?
C7 C11 N1 Ni1 -173.3(2) . . . . ?
C12 C11 N1 Ni1 4.1(3) . . . . ?
C2 C1 N2 C12 -1.1(4) . . . . ?
C17 C1 N2 C12 -179.2(3) . . . . ?
C2 C1 N2 Ni1 -176.9(2) . . . . ?
C17 C1 N2 Ni1 5.0(4) . . . . ?
C4 C12 N2 C1 -0.6(5) . . . . ?
C11 C12 N2 C1 -178.2(3) . . . . ?
C4 C12 N2 Ni1 175.6(2) . . . . ?
C11 C12 N2 Ni1 -2.1(3) . . . . ?
C1 C17 N3 C18 -96.8(3) . . . . ?
C1 C17 N3 Ni1 19.5(3) . . . . ?
C19 C18 N3 C17 79.8(3) . . . . ?
C19 C18 N3 Ni1 -39.7(3) . . . . ?
C18 C19 N4 C20 -177.9(3) . . . . ?
C18 C19 N4 Ni1 -45.0(3) . . . . ?
C15 C14 N5 C13 79.6(3) . . . . ?
C15 C14 N5 Ni1 -40.4(3) . . . . ?
C10 C13 N5 C14 -106.1(3) . . . . ?
C10 C13 N5 Ni1 10.4(3) . . . . ?
C14 C15 N6 C16 -174.5(3) . . . . ?
C14 C15 N6 Ni1 -43.4(3) . . . . ?
C1 N2 Ni1 N1 179.2(3) . . . . ?
C12 N2 Ni1 N1 3.3(2) . . . . ?
C1 N2 Ni1 N6 -85.6(3) . . . . ?
C12 N2 Ni1 N6 98.5(2) . . . . ?
C1 N2 Ni1 N4 85.1(3) . . . . ?
C12 N2 Ni1 N4 -90.8(2) . . . . ?
C1 N2 Ni1 N5 -173.1(2) . . . . ?
C12 N2 Ni1 N5 11.0(4) . . . . ?
C1 N2 Ni1 N3 4.8(2) . . . . ?
C12 N2 Ni1 N3 -171.1(2) . . . . ?
C10 N1 Ni1 N2 -176.8(3) . . . . ?
C11 N1 Ni1 N2 -4.0(2) . . . . ?
C10 N1 Ni1 N6 86.2(3) . . . . ?
C11 N1 Ni1 N6 -101.0(2) . . . . ?
C10 N1 Ni1 N4 -84.4(3) . . . . ?
C11 N1 Ni1 N4 88.5(2) . . . . ?
C10 N1 Ni1 N5 6.4(2) . . . . ?
C11 N1 Ni1 N5 179.3(2) . . . . ?
C10 N1 Ni1 N3 -163.9(2) . . . . ?
C11 N1 Ni1 N3 8.9(4) . . . . ?
C16 N6 Ni1 N2 -12.2(2) . . . . ?
C15 N6 Ni1 N2 -139.5(2) . . . . ?
C16 N6 Ni1 N1 68.0(2) . . . . ?
C15 N6 Ni1 N1 -59.3(2) . . . . ?
C16 N6 Ni1 N4 -152.4(4) . . . . ?
C15 N6 Ni1 N4 80.4(5) . . . . ?
C16 N6 Ni1 N5 143.2(2) . . . . ?
C15 N6 Ni1 N5 16.0(2) . . . . ?
C16 N6 Ni1 N3 -88.3(2) . . . . ?
C15 N6 Ni1 N3 144.4(2) . . . . ?
C20 N4 Ni1 N2 70.0(2) . . . . ?
C19 N4 Ni1 N2 -57.9(2) . . . . ?
C20 N4 Ni1 N1 -9.7(3) . . . . ?
C19 N4 Ni1 N1 -137.6(2) . . . . ?
C20 N4 Ni1 N6 -149.5(4) . . . . ?
C19 N4 Ni1 N6 82.6(5) . . . . ?
C20 N4 Ni1 N5 -86.2(2) . . . . ?
C19 N4 Ni1 N5 145.9(2) . . . . ?
C20 N4 Ni1 N3 145.2(3) . . . . ?
C19 N4 Ni1 N3 17.3(2) . . . . ?
C14 N5 Ni1 N2 104.4(3) . . . . ?
C13 N5 Ni1 N2 -16.5(4) . . . . ?
C14 N5 Ni1 N1 112.2(2) . . . . ?
C13 N5 Ni1 N1 -8.72(19) . . . . ?
C14 N5 Ni1 N6 13.35(19) . . . . ?
C13 N5 Ni1 N6 -107.6(2) . . . . ?
C14 N5 Ni1 N4 -153.45(19) . . . . ?
C13 N5 Ni1 N4 85.6(2) . . . . ?
C14 N5 Ni1 N3 -73.0(2) . . . . ?
C13 N5 Ni1 N3 166.05(18) . . . . ?
C17 N3 Ni1 N2 -13.3(2) . . . . ?
C18 N3 Ni1 N2 107.8(2) . . . . ?
C17 N3 Ni1 N1 -26.3(4) . . . . ?
C18 N3 Ni1 N1 94.8(3) . . . . ?
C17 N3 Ni1 N6 84.4(2) . . . . ?
C18 N3 Ni1 N6 -154.4(2) . . . . ?
C17 N3 Ni1 N4 -108.9(2) . . . . ?
C18 N3 Ni1 N4 12.2(2) . . . . ?
C17 N3 Ni1 N5 165.64(18) . . . . ?
C18 N3 Ni1 N5 -73.3(2) . . . . ?

# END of CIF