# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

data_global
_publ_contact_author             
;
   Dr. Włodzimierz Buchowicz,
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:wbuch@ch.pw.edu.pl
;

_publ_contact_author_fax         '048 22 234 5150'
_publ_contact_author_email       wbuch@ch.pw.edu.pl
_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Anion Exchange in [Ni(iη⁵-C₅H₄R)(Cl)(NHC)]. Counterion Effect on the Structure and Catalytic Activity
;
loop_
_publ_author_name
_publ_author_address
'Włodzimierz Buchowicz'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:wbuch@ch.pw.edu.pl
;
'Łukasz Banach'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
;
'Joanna Conder'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
;
"Piotr A. Guńka"
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Inorganic Chemistry and Solid State Technology
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
   e-mail: piogun@ch.pw.edu.pl
;
'Dominik Kubicki'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
;
'Piotr Buchalski'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:pjb@ch.pw.edu.pl
;

#2c: NiNHC PF6(-) CH3CN data_pg29_100
data_2c
_audit_creation_date             2013-05-18
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_publ_contact_author_address     ?
_publ_contact_author_email       ?
_publ_contact_author_phone       ?
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H46 N3 Ni, F6 P'
_chemical_formula_sum            'C34 H46 F6 N3 Ni P'
_chemical_formula_weight         700.42
_chemical_melting_point          ?
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 0.0000 0.0000 '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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3048(8)
_cell_length_b                   18.3915(10)
_cell_length_c                   19.1066(10)
_cell_angle_alpha                75.910(5)
_cell_angle_beta                 86.934(5)
_cell_angle_gamma                81.371(5)
_cell_volume                     3471.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4417
_cell_measurement_theta_min      3.2916
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97217
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         3.298
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -91.00  -13.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  151.0000 -172.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega  -90.00  -13.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  150.0000   26.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   60.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840   38.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00  -10.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  -38.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega  -87.00    6.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  -38.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega  -90.00   13.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  -57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
  7 omega  -60.00   47.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965  -77.0000    0.0000 107

#__ type_ start__ end____ width___ exp.time_
  8 omega  -16.00   75.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965   77.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
  9 omega  -95.00  -31.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  -77.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
 10 omega  -73.00    4.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2278  124.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
 11 omega  -77.00   -1.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2278  130.0000   -4.0000 76

#__ type_ start__ end____ width___ exp.time_
 12 omega  -90.00  -13.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2278  151.0000  -97.0000 77

#__ type_ start__ end____ width___ exp.time_
 13 omega  -77.00   -4.00   1.0000   86.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2278  131.0000  -30.0000 73
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0110996000
_diffrn_orient_matrix_UB_12      -0.0247269000
_diffrn_orient_matrix_UB_13      0.0338710000
_diffrn_orient_matrix_UB_21      0.0197157000
_diffrn_orient_matrix_UB_22      -0.0316461000
_diffrn_orient_matrix_UB_23      -0.0150904000
_diffrn_orient_matrix_UB_31      0.0658528000
_diffrn_orient_matrix_UB_32      -0.0007018000
_diffrn_orient_matrix_UB_33      0.0095108000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13845
_reflns_number_total             17567
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         17567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+3.1382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1151
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C65(H65), C68(H68), C85(H85), C88(H88), C15(H15), C18(H18), C35(H35), C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C58(H58A,H58B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C53(H53), C52(H52), C51(H51), C55(H55), C54(H54), C61(H61), C62(H62),
 C63(H63), C81(H81), C82(H82), C83(H83), C3(H3), C4(H4), C5(H5), C1(H1), C2(H2),
  C11(H11), C12(H12), C13(H13), C31(H31), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C90(H90A,
 H90B,H90C), C92(H92A,H92B,H92C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.27767(2) 0.39494(2) 0.70185(2) 0.01332(7) Uani 1 1 d . . . . .
N1 N 0.43818(16) 0.50796(9) 0.71049(9) 0.0134(3) Uani 1 1 d . . . . .
N2 N 0.23389(16) 0.55806(9) 0.69278(9) 0.0136(3) Uani 1 1 d . . . . .
N3 N 0.39707(17) 0.33054(10) 0.76704(10) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.1605(2) 0.42794(12) 0.61420(11) 0.0181(4) Uani 1 1 d . . . . .
H1 H 0.1572 0.4786 0.5864 0.022 Uiso 1 1 calc R U . . .
C2 C 0.0746(2) 0.40237(12) 0.67510(12) 0.0182(4) Uani 1 1 d . . . . .
H2 H 0.0010 0.4318 0.6917 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1206(2) 0.32692(12) 0.70441(12) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.0854 0.2953 0.7457 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2320(2) 0.30471(12) 0.66073(12) 0.0212(5) Uani 1 1 d . . . . .
H4 H 0.2845 0.2564 0.6701 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2498(2) 0.36548(13) 0.60292(12) 0.0209(4) Uani 1 1 d . . . . .
H5 H 0.3102 0.3650 0.5636 0.025 Uiso 1 1 calc R U . . .
C6 C 0.31688(19) 0.49214(11) 0.70400(10) 0.0125(4) Uani 1 1 d . . . . .
C7 C 0.2993(2) 0.62265(12) 0.69862(12) 0.0183(4) Uani 1 1 d . . . . .
H7A H 0.2754 0.6376 0.7446 0.022 Uiso 1 1 calc R U . . .
H7B H 0.2769 0.6670 0.6578 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4437(2) 0.59022(11) 0.69618(12) 0.0177(4) Uani 1 1 d . . . . .
H8A H 0.4840 0.6093 0.6483 0.021 Uiso 1 1 calc R U . . .
H8B H 0.4934 0.6024 0.7338 0.021 Uiso 1 1 calc R U . . .
C9 C 0.55526(19) 0.45553(11) 0.73312(11) 0.0134(4) Uani 1 1 d . . . . .
C10 C 0.5902(2) 0.44187(12) 0.80561(11) 0.0171(4) Uani 1 1 d . . . . .
C11 C 0.7060(2) 0.39306(12) 0.82737(11) 0.0196(4) Uani 1 1 d . . . . .
H11 H 0.7323 0.3830 0.8761 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7830(2) 0.35912(12) 0.77945(12) 0.0204(4) Uani 1 1 d . . . . .
H12 H 0.8613 0.3260 0.7953 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7458(2) 0.37350(12) 0.70820(12) 0.0182(4) Uani 1 1 d . . . . .
H13 H 0.7992 0.3499 0.6756 0.022 Uiso 1 1 calc R U . . .
C14 C 0.63122(19) 0.42204(11) 0.68341(11) 0.0143(4) Uani 1 1 d . . . . .
C15 C 0.5926(2) 0.43737(12) 0.60489(11) 0.0167(4) Uani 1 1 d . . . . .
H15 H 0.4980 0.4600 0.6012 0.020 Uiso 1 1 calc R U . . .
C16 C 0.6729(2) 0.49515(13) 0.55763(12) 0.0236(5) Uani 1 1 d . . . . .
H16A H 0.6557 0.5427 0.5733 0.035 Uiso 1 1 calc R U . . .
H16B H 0.6478 0.5044 0.5071 0.035 Uiso 1 1 calc R U . . .
H16C H 0.7666 0.4753 0.5623 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6078(2) 0.36504(13) 0.57722(12) 0.0234(5) Uani 1 1 d . . . . .
H17A H 0.7011 0.3450 0.5747 0.035 Uiso 1 1 calc R U . . .
H17B H 0.5702 0.3766 0.5290 0.035 Uiso 1 1 calc R U . . .
H17C H 0.5617 0.3272 0.6102 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5054(2) 0.47581(14) 0.86064(12) 0.0228(5) Uani 1 1 d . . . . .
H18 H 0.4286 0.5094 0.8347 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5797(3) 0.52452(16) 0.89430(14) 0.0328(6) Uani 1 1 d . . . . .
H19A H 0.6561 0.4930 0.9198 0.049 Uiso 1 1 calc R U . . .
H19B H 0.5216 0.5465 0.9284 0.049 Uiso 1 1 calc R U . . .
H19C H 0.6090 0.5652 0.8562 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4524(2) 0.41363(16) 0.91909(13) 0.0310(6) Uani 1 1 d . . . . .
H20A H 0.4025 0.3844 0.8965 0.047 Uiso 1 1 calc R U . . .
H20B H 0.3949 0.4369 0.9526 0.047 Uiso 1 1 calc R U . . .
H20C H 0.5259 0.3799 0.9455 0.047 Uiso 1 1 calc R U . . .
C29 C 0.09292(19) 0.56529(11) 0.70050(11) 0.0137(4) Uani 1 1 d . . . . .
C30 C 0.0358(2) 0.53863(11) 0.76855(11) 0.0171(4) Uani 1 1 d . . . . .
C31 C -0.1007(2) 0.54722(12) 0.77333(12) 0.0217(4) Uani 1 1 d . . . . .
H31 H -0.1423 0.5291 0.8185 0.026 Uiso 1 1 calc R U . . .
C32 C -0.1769(2) 0.58138(13) 0.71398(13) 0.0229(5) Uani 1 1 d . . . . .
H32 H -0.2698 0.5859 0.7186 0.027 Uiso 1 1 calc R U . . .
C33 C -0.1197(2) 0.60909(12) 0.64801(12) 0.0194(4) Uani 1 1 d . . . . .
H33 H -0.1735 0.6330 0.6077 0.023 Uiso 1 1 calc R U . . .
C34 C 0.0165(2) 0.60240(11) 0.63972(11) 0.0154(4) Uani 1 1 d . . . . .
C35 C 0.0779(2) 0.63685(12) 0.56754(11) 0.0174(4) Uani 1 1 d . . . . .
H35 H 0.1722 0.6141 0.5671 0.021 Uiso 1 1 calc R U . . .
C36 C 0.0710(2) 0.72299(12) 0.55702(13) 0.0245(5) Uani 1 1 d . . . . .
H36A H -0.0208 0.7467 0.5526 0.037 Uiso 1 1 calc R U . . .
H36B H 0.1200 0.7435 0.5131 0.037 Uiso 1 1 calc R U . . .
H36C H 0.1095 0.7336 0.5986 0.037 Uiso 1 1 calc R U . . .
C37 C 0.0100(2) 0.62189(13) 0.50369(12) 0.0247(5) Uani 1 1 d . . . . .
H37A H 0.0067 0.5675 0.5117 0.037 Uiso 1 1 calc R U . . .
H37B H 0.0596 0.6393 0.4590 0.037 Uiso 1 1 calc R U . . .
H37C H -0.0795 0.6494 0.4997 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1158(2) 0.50220(12) 0.83649(11) 0.0200(4) Uani 1 1 d . . . . .
H38 H 0.2095 0.4906 0.8212 0.024 Uiso 1 1 calc R U . . .
C39 C 0.1099(3) 0.55750(15) 0.88547(14) 0.0345(6) Uani 1 1 d . . . . .
H39A H 0.1485 0.6024 0.8599 0.052 Uiso 1 1 calc R U . . .
H39B H 0.1591 0.5328 0.9294 0.052 Uiso 1 1 calc R U . . .
H39C H 0.0182 0.5726 0.8983 0.052 Uiso 1 1 calc R U . . .
C40 C 0.0704(3) 0.42803(14) 0.87819(14) 0.0316(6) Uani 1 1 d . . . . .
H40A H -0.0199 0.4384 0.8959 0.047 Uiso 1 1 calc R U . . .
H40B H 0.1281 0.4048 0.9192 0.047 Uiso 1 1 calc R U . . .
H40C H 0.0738 0.3934 0.8462 0.047 Uiso 1 1 calc R U . . .
C41 C 0.4674(2) 0.28260(12) 0.80094(12) 0.0211(5) Uani 1 1 d . . . . .
C42 C 0.5560(2) 0.22130(14) 0.84444(14) 0.0307(6) Uani 1 1 d . . . . .
H42A H 0.6034 0.1904 0.8135 0.046 Uiso 1 1 calc R U . . .
H42B H 0.5054 0.1897 0.8814 0.046 Uiso 1 1 calc R U . . .
H42C H 0.6189 0.2424 0.8678 0.046 Uiso 1 1 calc R U . . .
Ni2 Ni -0.14431(3) 0.86273(2) 0.75620(2) 0.01629(7) Uani 1 1 d . . . . .
N11 N -0.11585(16) 0.99735(9) 0.80255(9) 0.0152(3) Uani 1 1 d . . . . .
N12 N 0.05992(16) 0.91381(10) 0.82549(9) 0.0153(3) Uani 1 1 d . . . . .
N13 N -0.22103(18) 0.92708(10) 0.67273(10) 0.0205(4) Uani 1 1 d . . . . .
C51 C -0.1123(3) 0.77267(14) 0.84158(15) 0.0387(7) Uani 1 1 d . . . . .
H51 H -0.0753 0.7799 0.8834 0.046 Uiso 1 1 calc R U . . .
C52 C -0.2478(3) 0.78158(14) 0.82773(14) 0.0308(5) Uani 1 1 d . . . . .
H52 H -0.3183 0.7905 0.8601 0.037 Uiso 1 1 calc R U . . .
C53 C -0.2573(3) 0.77478(14) 0.75761(14) 0.0318(6) Uani 1 1 d . . . . .
H53 H -0.3364 0.7825 0.7318 0.038 Uiso 1 1 calc R U . . .
C54 C -0.1283(3) 0.75421(15) 0.73058(17) 0.0420(7) Uani 1 1 d . . . . .
H54 H -0.1074 0.7444 0.6844 0.050 Uiso 1 1 calc R U . . .
C55 C -0.0405(3) 0.75110(14) 0.7825(2) 0.0446(8) Uani 1 1 d . . . . .
H55 H 0.0518 0.7371 0.7798 0.053 Uiso 1 1 calc R U . . .
C56 C -0.0594(2) 0.92897(11) 0.79523(10) 0.0150(4) Uani 1 1 d . . . . .
C57 C 0.0946(2) 0.98012(13) 0.84784(13) 0.0224(5) Uani 1 1 d . . . . .
H57A H 0.1576 1.0061 0.8133 0.027 Uiso 1 1 calc R U . . .
H57B H 0.1325 0.9651 0.8967 0.027 Uiso 1 1 calc R U . . .
C58 C -0.0372(2) 1.02991(13) 0.84713(12) 0.0210(4) Uani 1 1 d . . . . .
H58A H -0.0751 1.0257 0.8964 0.025 Uiso 1 1 calc R U . . .
H58B H -0.0299 1.0837 0.8245 0.025 Uiso 1 1 calc R U . . .
C59 C -0.2354(2) 1.03920(11) 0.76884(11) 0.0170(4) Uani 1 1 d . . . . .
C60 C -0.2241(2) 1.09358(12) 0.70394(11) 0.0199(4) Uani 1 1 d . . . . .
C61 C -0.3399(2) 1.13225(13) 0.67024(12) 0.0254(5) Uani 1 1 d . . . . .
H61 H -0.3353 1.1694 0.6262 0.031 Uiso 1 1 calc R U . . .
C62 C -0.4615(2) 1.11725(14) 0.70007(13) 0.0279(5) Uani 1 1 d . . . . .
H62 H -0.5393 1.1429 0.6756 0.033 Uiso 1 1 calc R U . . .
C63 C -0.4700(2) 1.06514(14) 0.76518(13) 0.0249(5) Uani 1 1 d . . . . .
H63 H -0.5540 1.0564 0.7856 0.030 Uiso 1 1 calc R U . . .
C64 C -0.3569(2) 1.02485(12) 0.80170(12) 0.0194(4) Uani 1 1 d . . . . .
C65 C -0.3659(2) 0.97271(12) 0.87579(12) 0.0219(4) Uani 1 1 d . . . . .
H65 H -0.2855 0.9340 0.8827 0.026 Uiso 1 1 calc R U . . .
C66 C -0.3668(2) 1.01896(13) 0.93288(12) 0.0260(5) Uani 1 1 d . . . . .
H66A H -0.2919 1.0473 0.9242 0.039 Uiso 1 1 calc R U . . .
H66B H -0.3605 0.9847 0.9810 0.039 Uiso 1 1 calc R U . . .
H66C H -0.4486 1.0544 0.9298 0.039 Uiso 1 1 calc R U . . .
C67 C -0.4863(3) 0.93098(15) 0.88648(15) 0.0348(6) Uani 1 1 d . . . . .
H67A H -0.5661 0.9673 0.8872 0.052 Uiso 1 1 calc R U . . .
H67B H -0.4796 0.8926 0.9323 0.052 Uiso 1 1 calc R U . . .
H67C H -0.4903 0.9064 0.8467 0.052 Uiso 1 1 calc R U . . .
C68 C -0.0921(2) 1.11136(12) 0.67029(12) 0.0229(5) Uani 1 1 d . . . . .
H68 H -0.0218 1.0768 0.7011 0.027 Uiso 1 1 calc R U . . .
C69 C -0.0751(3) 1.19307(14) 0.66896(15) 0.0340(6) Uani 1 1 d . . . . .
H69A H -0.1420 1.2281 0.6383 0.051 Uiso 1 1 calc R U . . .
H69B H 0.0124 1.2027 0.6497 0.051 Uiso 1 1 calc R U . . .
H69C H -0.0847 1.2006 0.7181 0.051 Uiso 1 1 calc R U . . .
C70 C -0.0742(3) 1.09800(14) 0.59390(13) 0.0281(5) Uani 1 1 d . . . . .
H70A H -0.0755 1.0443 0.5961 0.042 Uiso 1 1 calc R U . . .
H70B H 0.0100 1.1124 0.5733 0.042 Uiso 1 1 calc R U . . .
H70C H -0.1458 1.1287 0.5635 0.042 Uiso 1 1 calc R U . . .
C79 C 0.1661(2) 0.85764(12) 0.81353(11) 0.0168(4) Uani 1 1 d . . . . .
C80 C 0.2243(2) 0.86480(12) 0.74424(11) 0.0183(4) Uani 1 1 d . . . . .
C81 C 0.3316(2) 0.81134(13) 0.73532(12) 0.0223(5) Uani 1 1 d . . . . .
H81 H 0.3710 0.8143 0.6888 0.027 Uiso 1 1 calc R U . . .
C82 C 0.3817(2) 0.75407(13) 0.79292(13) 0.0236(5) Uani 1 1 d . . . . .
H82 H 0.4549 0.7184 0.7858 0.028 Uiso 1 1 calc R U . . .
C83 C 0.3248(2) 0.74897(13) 0.86079(12) 0.0229(5) Uani 1 1 d . . . . .
H83 H 0.3602 0.7099 0.9001 0.027 Uiso 1 1 calc R U . . .
C84 C 0.2163(2) 0.80010(12) 0.87264(11) 0.0184(4) Uani 1 1 d . . . . .
C85 C 0.1584(2) 0.79324(12) 0.94860(11) 0.0195(4) Uani 1 1 d . . . . .
H85 H 0.0723 0.8271 0.9452 0.023 Uiso 1 1 calc R U . . .
C86 C 0.2487(2) 0.81960(16) 0.99593(13) 0.0302(5) Uani 1 1 d . . . . .
H86A H 0.3328 0.7861 1.0014 0.045 Uiso 1 1 calc R U . . .
H86B H 0.2072 0.8180 1.0435 0.045 Uiso 1 1 calc R U . . .
H86C H 0.2637 0.8715 0.9731 0.045 Uiso 1 1 calc R U . . .
C87 C 0.1340(2) 0.71209(13) 0.98487(13) 0.0271(5) Uani 1 1 d . . . . .
H87A H 0.0785 0.6946 0.9540 0.041 Uiso 1 1 calc R U . . .
H87B H 0.0898 0.7113 1.0317 0.041 Uiso 1 1 calc R U . . .
H87C H 0.2181 0.6786 0.9920 0.041 Uiso 1 1 calc R U . . .
C88 C 0.1787(2) 0.92876(13) 0.67972(12) 0.0213(4) Uani 1 1 d . . . . .
H88 H 0.0989 0.9597 0.6950 0.026 Uiso 1 1 calc R U . . .
C89 C 0.2853(3) 0.98018(15) 0.65626(14) 0.0317(6) Uani 1 1 d . . . . .
H89A H 0.3073 0.9992 0.6972 0.048 Uiso 1 1 calc R U . . .
H89B H 0.2528 1.0230 0.6167 0.048 Uiso 1 1 calc R U . . .
H89C H 0.3638 0.9513 0.6399 0.048 Uiso 1 1 calc R U . . .
C90 C 0.1411(2) 0.89843(14) 0.61641(12) 0.0259(5) Uani 1 1 d . . . . .
H90A H 0.2187 0.8692 0.5995 0.039 Uiso 1 1 calc R U . . .
H90B H 0.1076 0.9410 0.5769 0.039 Uiso 1 1 calc R U . . .
H90C H 0.0731 0.8657 0.6325 0.039 Uiso 1 1 calc R U . . .
C91 C -0.2784(2) 0.95922(13) 0.62277(12) 0.0235(5) Uani 1 1 d . . . . .
C92 C -0.3515(3) 1.00137(15) 0.55834(13) 0.0326(6) Uani 1 1 d . . . . .
H92A H -0.2972 1.0362 0.5274 0.049 Uiso 1 1 calc R U . . .
H92B H -0.4320 1.0303 0.5727 0.049 Uiso 1 1 calc R U . . .
H92C H -0.3743 0.9659 0.5317 0.049 Uiso 1 1 calc R U . . .
P1 P 0.17311(6) 0.16806(3) 0.90870(3) 0.02636(14) Uani 1 1 d . . . . .
F1 F 0.14421(17) 0.18568(12) 0.98543(9) 0.0498(5) Uani 1 1 d . . . . .
F2 F 0.02434(16) 0.19972(11) 0.88523(10) 0.0501(4) Uani 1 1 d . . . . .
F3 F 0.1990(2) 0.14888(13) 0.83144(10) 0.0716(6) Uani 1 1 d . . . . .
F4 F 0.32188(16) 0.13714(10) 0.93137(10) 0.0521(5) Uani 1 1 d . . . . .
F5 F 0.21112(18) 0.24957(10) 0.87711(11) 0.0567(5) Uani 1 1 d . . . . .
F6 F 0.1329(2) 0.08587(10) 0.93998(11) 0.0661(6) Uani 1 1 d . . . . .
P2 P 0.55762(6) 0.77703(3) 0.54787(3) 0.02316(13) Uani 1 1 d . . . . .
F7 F 0.49749(17) 0.85802(9) 0.56198(10) 0.0465(4) Uani 1 1 d . . . . .
F8 F 0.41196(16) 0.75746(11) 0.54662(11) 0.0538(5) Uani 1 1 d . . . . .
F9 F 0.61508(17) 0.69494(10) 0.53621(9) 0.0445(4) Uani 1 1 d . . . . .
F10 F 0.70210(16) 0.79547(11) 0.55186(10) 0.0517(5) Uani 1 1 d . . . . .
F11 F 0.5547(2) 0.81087(13) 0.46373(9) 0.0684(6) Uani 1 1 d . . . . .
F12 F 0.55880(16) 0.74170(8) 0.63308(8) 0.0363(4) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 1.8644(18) . ?
Ni1 C1 2.033(2) . ?
Ni1 C2 2.157(2) . ?
Ni1 C3 2.181(2) . ?
Ni1 C4 2.122(2) . ?
Ni1 C5 2.134(2) . ?
Ni1 C6 1.9013(19) . ?
N1 C6 1.344(2) . ?
N1 C8 1.480(2) . ?
N1 C9 1.441(2) . ?
N2 C6 1.352(3) . ?
N2 C7 1.480(2) . ?
N2 C29 1.442(2) . ?
N3 C41 1.141(3) . ?
C1 C2 1.452(3) . ?
C1 C5 1.412(3) . ?
C2 C3 1.384(3) . ?
C3 C4 1.451(3) . ?
C4 C5 1.393(3) . ?
C7 C8 1.520(3) . ?
C9 C10 1.403(3) . ?
C9 C14 1.398(3) . ?
C10 C11 1.397(3) . ?
C10 C18 1.522(3) . ?
C11 C12 1.382(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.398(3) . ?
C14 C15 1.521(3) . ?
C15 C16 1.531(3) . ?
C15 C17 1.531(3) . ?
C18 C19 1.530(3) . ?
C18 C20 1.534(3) . ?
C29 C30 1.404(3) . ?
C29 C34 1.409(3) . ?
C30 C31 1.393(3) . ?
C30 C38 1.529(3) . ?
C31 C32 1.377(3) . ?
C32 C33 1.376(3) . ?
C33 C34 1.394(3) . ?
C34 C35 1.518(3) . ?
C35 C36 1.539(3) . ?
C35 C37 1.538(3) . ?
C38 C39 1.534(3) . ?
C38 C40 1.529(3) . ?
C41 C42 1.453(3) . ?
Ni2 N13 1.8719(18) . ?
Ni2 C51 2.023(2) . ?
Ni2 C52 2.135(2) . ?
Ni2 C53 2.125(2) . ?
Ni2 C54 2.149(3) . ?
Ni2 C55 2.123(3) . ?
Ni2 C56 1.907(2) . ?
N11 C56 1.341(3) . ?
N11 C58 1.487(3) . ?
N11 C59 1.443(3) . ?
N12 C56 1.348(3) . ?
N12 C57 1.483(3) . ?
N12 C79 1.437(3) . ?
N13 C91 1.136(3) . ?
C51 C52 1.413(4) . ?
C51 C55 1.420(4) . ?
C52 C53 1.385(4) . ?
C53 C54 1.431(4) . ?
C54 C55 1.364(4) . ?
C57 C58 1.518(3) . ?
C59 C60 1.403(3) . ?
C59 C64 1.402(3) . ?
C60 C61 1.396(3) . ?
C60 C68 1.520(3) . ?
C61 C62 1.386(4) . ?
C62 C63 1.381(3) . ?
C63 C64 1.404(3) . ?
C64 C65 1.511(3) . ?
C65 C66 1.537(3) . ?
C65 C67 1.534(3) . ?
C68 C69 1.533(3) . ?
C68 C70 1.535(3) . ?
C79 C80 1.409(3) . ?
C79 C84 1.407(3) . ?
C80 C81 1.398(3) . ?
C80 C88 1.521(3) . ?
C81 C82 1.386(3) . ?
C82 C83 1.382(3) . ?
C83 C84 1.395(3) . ?
C84 C85 1.523(3) . ?
C85 C86 1.535(3) . ?
C85 C87 1.537(3) . ?
C88 C89 1.534(3) . ?
C88 C90 1.539(3) . ?
C91 C92 1.464(3) . ?
P1 F1 1.5807(17) . ?
P1 F2 1.6028(17) . ?
P1 F3 1.599(2) . ?
P1 F4 1.5971(17) . ?
P1 F5 1.5734(17) . ?
P1 F6 1.5921(18) . ?
P2 F7 1.6052(17) . ?
P2 F8 1.5979(17) . ?
P2 F9 1.6002(16) . ?
P2 F10 1.5854(17) . ?
P2 F11 1.5764(17) . ?
P2 F12 1.5992(15) . ?

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
N3 Ni1 C1 156.94(8) . . ?
N3 Ni1 C2 137.40(8) . . ?
N3 Ni1 C3 102.66(8) . . ?
N3 Ni1 C4 92.53(8) . . ?
N3 Ni1 C5 118.16(8) . . ?
N3 Ni1 C6 102.23(8) . . ?
C1 Ni1 C2 40.41(8) . . ?
C1 Ni1 C3 65.32(8) . . ?
C1 Ni1 C4 65.51(8) . . ?
C1 Ni1 C5 39.54(8) . . ?
C2 Ni1 C3 37.21(8) . . ?
C4 Ni1 C2 64.76(8) . . ?
C4 Ni1 C3 39.38(9) . . ?
C4 Ni1 C5 38.23(9) . . ?
C5 Ni1 C2 65.88(8) . . ?
C5 Ni1 C3 64.99(9) . . ?
C6 Ni1 C1 97.73(8) . . ?
C6 Ni1 C2 110.13(8) . . ?
C6 Ni1 C3 144.88(9) . . ?
C6 Ni1 C4 160.07(8) . . ?
C6 Ni1 C5 121.86(8) . . ?
C6 N1 C8 112.84(16) . . ?
C6 N1 C9 127.98(16) . . ?
C9 N1 C8 119.06(15) . . ?
C6 N2 C7 112.55(16) . . ?
C6 N2 C29 125.68(16) . . ?
C29 N2 C7 118.18(16) . . ?
C41 N3 Ni1 168.88(18) . . ?
C2 C1 Ni1 74.40(12) . . ?
C5 C1 Ni1 74.09(12) . . ?
C5 C1 C2 109.09(19) . . ?
C1 C2 Ni1 65.19(11) . . ?
C3 C2 Ni1 72.36(12) . . ?
C3 C2 C1 106.83(19) . . ?
C2 C3 Ni1 70.43(12) . . ?
C2 C3 C4 107.81(19) . . ?
C4 C3 Ni1 68.09(11) . . ?
C3 C4 Ni1 72.53(12) . . ?
C5 C4 Ni1 71.35(12) . . ?
C5 C4 C3 109.18(19) . . ?
C1 C5 Ni1 66.37(11) . . ?
C4 C5 Ni1 70.42(12) . . ?
C4 C5 C1 106.6(2) . . ?
N1 C6 Ni1 124.45(14) . . ?
N1 C6 N2 107.66(16) . . ?
N2 C6 Ni1 127.61(14) . . ?
N2 C7 C8 102.10(16) . . ?
N1 C8 C7 102.11(15) . . ?
C10 C9 N1 117.22(18) . . ?
C14 C9 N1 120.34(17) . . ?
C14 C9 C10 122.41(18) . . ?
C9 C10 C18 122.69(19) . . ?
C11 C10 C9 117.53(19) . . ?
C11 C10 C18 119.75(19) . . ?
C12 C11 C10 121.34(19) . . ?
C11 C12 C13 119.9(2) . . ?
C12 C13 C14 121.2(2) . . ?
C9 C14 C15 122.01(18) . . ?
C13 C14 C9 117.61(18) . . ?
C13 C14 C15 120.38(19) . . ?
C14 C15 C16 110.09(17) . . ?
C14 C15 C17 112.48(17) . . ?
C17 C15 C16 110.54(18) . . ?
C10 C18 C19 111.70(19) . . ?
C10 C18 C20 110.8(2) . . ?
C19 C18 C20 110.91(19) . . ?
C30 C29 N2 119.44(17) . . ?
C30 C29 C34 121.98(18) . . ?
C34 C29 N2 118.51(18) . . ?
C29 C30 C38 123.32(18) . . ?
C31 C30 C29 117.30(19) . . ?
C31 C30 C38 119.38(19) . . ?
C32 C31 C30 121.4(2) . . ?
C33 C32 C31 120.7(2) . . ?
C32 C33 C34 120.7(2) . . ?
C29 C34 C35 122.12(18) . . ?
C33 C34 C29 117.88(19) . . ?
C33 C34 C35 119.96(18) . . ?
C34 C35 C36 110.43(18) . . ?
C34 C35 C37 112.37(17) . . ?
C37 C35 C36 108.46(17) . . ?
C30 C38 C39 110.48(18) . . ?
C40 C38 C30 112.16(18) . . ?
C40 C38 C39 110.2(2) . . ?
N3 C41 C42 179.5(3) . . ?
N13 Ni2 C51 159.73(9) . . ?
N13 Ni2 C52 121.84(9) . . ?
N13 Ni2 C53 94.58(9) . . ?
N13 Ni2 C54 101.55(11) . . ?
N13 Ni2 C55 135.10(12) . . ?
N13 Ni2 C56 102.83(8) . . ?
C51 Ni2 C52 39.61(11) . . ?
C51 Ni2 C53 65.33(10) . . ?
C51 Ni2 C54 65.07(12) . . ?
C51 Ni2 C55 39.97(13) . . ?
C52 Ni2 C54 64.58(10) . . ?
C53 Ni2 C52 37.96(10) . . ?
C53 Ni2 C54 39.13(11) . . ?
C55 Ni2 C52 65.44(11) . . ?
C55 Ni2 C53 64.44(10) . . ?
C55 Ni2 C54 37.23(12) . . ?
C56 Ni2 C51 95.90(9) . . ?
C56 Ni2 C52 118.87(9) . . ?
C56 Ni2 C53 156.83(9) . . ?
C56 Ni2 C54 146.24(11) . . ?
C56 Ni2 C55 110.54(10) . . ?
C56 N11 C58 112.48(16) . . ?
C56 N11 C59 125.91(17) . . ?
C59 N11 C58 121.52(16) . . ?
C56 N12 C57 111.65(17) . . ?
C56 N12 C79 126.53(17) . . ?
C79 N12 C57 117.29(16) . . ?
C91 N13 Ni2 170.97(18) . . ?
C52 C51 Ni2 74.50(14) . . ?
C52 C51 C55 108.7(2) . . ?
C55 C51 Ni2 73.82(16) . . ?
C51 C52 Ni2 65.89(14) . . ?
C53 C52 Ni2 70.60(14) . . ?
C53 C52 C51 106.4(2) . . ?
C52 C53 Ni2 71.44(14) . . ?
C52 C53 C54 108.7(2) . . ?
C54 C53 Ni2 71.36(13) . . ?
C53 C54 Ni2 69.52(14) . . ?
C55 C54 Ni2 70.35(15) . . ?
C55 C54 C53 108.2(3) . . ?
C51 C55 Ni2 66.21(14) . . ?
C54 C55 Ni2 72.42(16) . . ?
C54 C55 C51 107.6(2) . . ?
N11 C56 Ni2 124.25(15) . . ?
N11 C56 N12 108.39(17) . . ?
N12 C56 Ni2 127.13(15) . . ?
N12 C57 C58 102.50(17) . . ?
N11 C58 C57 101.47(17) . . ?
C60 C59 N11 117.74(19) . . ?
C64 C59 N11 119.61(18) . . ?
C64 C59 C60 122.65(19) . . ?
C59 C60 C68 122.43(19) . . ?
C61 C60 C59 117.6(2) . . ?
C61 C60 C68 119.9(2) . . ?
C62 C61 C60 121.0(2) . . ?
C63 C62 C61 120.3(2) . . ?
C62 C63 C64 121.2(2) . . ?
C59 C64 C63 117.2(2) . . ?
C59 C64 C65 121.48(19) . . ?
C63 C64 C65 121.2(2) . . ?
C64 C65 C66 108.87(18) . . ?
C64 C65 C67 113.4(2) . . ?
C67 C65 C66 110.1(2) . . ?
C60 C68 C69 110.5(2) . . ?
C60 C68 C70 112.06(19) . . ?
C69 C68 C70 110.17(19) . . ?
C80 C79 N12 119.36(18) . . ?
C84 C79 N12 119.06(18) . . ?
C84 C79 C80 121.38(19) . . ?
C79 C80 C88 123.29(19) . . ?
C81 C80 C79 117.9(2) . . ?
C81 C80 C88 118.80(19) . . ?
C82 C81 C80 121.4(2) . . ?
C83 C82 C81 119.8(2) . . ?
C82 C83 C84 121.3(2) . . ?
C79 C84 C85 122.29(19) . . ?
C83 C84 C79 118.2(2) . . ?
C83 C84 C85 119.46(19) . . ?
C84 C85 C86 110.61(18) . . ?
C84 C85 C87 112.41(18) . . ?
C86 C85 C87 109.36(18) . . ?
C80 C88 C89 110.10(19) . . ?
C80 C88 C90 111.69(18) . . ?
C89 C88 C90 110.76(19) . . ?
N13 C91 C92 179.4(2) . . ?
F1 P1 F2 91.21(10) . . ?
F1 P1 F3 178.41(12) . . ?
F1 P1 F4 89.12(10) . . ?
F1 P1 F6 89.48(11) . . ?
F3 P1 F2 87.86(11) . . ?
F4 P1 F2 179.39(11) . . ?
F4 P1 F3 91.81(11) . . ?
F5 P1 F1 90.83(11) . . ?
F5 P1 F2 89.47(10) . . ?
F5 P1 F3 90.45(13) . . ?
F5 P1 F4 90.01(10) . . ?
F5 P1 F6 179.21(11) . . ?
F6 P1 F2 89.80(11) . . ?
F6 P1 F3 89.22(13) . . ?
F6 P1 F4 90.72(10) . . ?
F8 P2 F7 89.27(10) . . ?
F8 P2 F9 89.70(10) . . ?
F8 P2 F12 88.82(10) . . ?
F9 P2 F7 178.08(10) . . ?
F10 P2 F7 90.60(10) . . ?
F10 P2 F8 178.15(11) . . ?
F10 P2 F9 90.37(10) . . ?
F10 P2 F12 89.33(9) . . ?
F11 P2 F7 90.93(11) . . ?
F11 P2 F8 90.28(12) . . ?
F11 P2 F9 90.70(11) . . ?
F11 P2 F10 91.57(11) . . ?
F11 P2 F12 178.98(12) . . ?
F12 P2 F7 89.54(9) . . ?
F12 P2 F9 88.82(9) . . ?

_database_code_depnum_ccdc_archive 'CCDC 972867'
data_global
_publ_contact_author             
;
   Dr. Włodzimierz Buchowicz,
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:wbuch@ch.pw.edu.pl
;

_publ_contact_author_fax         '048 22 234 5150'
_publ_contact_author_email       wbuch@ch.pw.edu.pl
_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Anion Exchange in [Ni(iη⁵-C₅H₄R)(Cl)(NHC)]. Counterion Effect on the Structure and Catalytic Activity
;
loop_
_publ_author_name
_publ_author_address
'Włodzimierz Buchowicz'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:wbuch@ch.pw.edu.pl
;
'Łukasz Banach'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
;
'Joanna Conder'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
;
"Piotr A. Guńka"
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Inorganic Chemistry and Solid State Technology
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
   e-mail: piogun@ch.pw.edu.pl
;
'Dominik Kubicki'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
;
'Piotr Buchalski'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:pjb@ch.pw.edu.pl
;

#3a: NiNHC CF3CO2(-) data_pg37_squeeze-sr
data_3a
_audit_creation_date             2013-05-22
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H29 F3 N2 Ni O2'
_chemical_formula_sum            'C28 H29 F3 N2 Ni O2'
_chemical_formula_weight         541.24
_chemical_melting_point          ?
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 0.0000 0.0000 '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 0.0060 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9276(3)
_cell_length_b                   9.6611(5)
_cell_length_c                   20.5983(8)
_cell_angle_alpha                78.742(4)
_cell_angle_beta                 89.700(3)
_cell_angle_gamma                69.643(4)
_cell_volume                     1447.25(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.8490
_cell_measurement_theta_min      3.7000
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55160
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_min         3.360
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9610
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -120.00  -32.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.3940  179.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega -104.00   -2.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.3940  -57.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega -104.00  -13.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.3940  -77.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00  111.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0190   77.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega   79.00  112.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0190   19.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  6 omega   61.00   97.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0190 -138.0000  151.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega   -3.00   29.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0190   19.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   72.00  121.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0190 -179.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
  9 omega -107.00   -5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.3940  -38.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega -121.00  -50.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.3940 -179.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 11 omega  -50.00   45.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.3940   38.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 12 omega  -50.00   45.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.0815   38.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 13 omega -110.00    3.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.0815  -77.0000   30.0000 113

#__ type_ start__ end____ width___ exp.time_
 14 omega   -2.00  110.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       31.7065   77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
 15 omega  -50.00   49.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       31.7065  -19.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
 16 omega   53.00  121.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       31.7065 -179.0000  -90.0000 68
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0109091000
_diffrn_orient_matrix_UB_12      -0.0190936000
_diffrn_orient_matrix_UB_13      0.0351490000
_diffrn_orient_matrix_UB_21      0.0944389000
_diffrn_orient_matrix_UB_22      -0.0179858000
_diffrn_orient_matrix_UB_23      -0.0015383000
_diffrn_orient_matrix_UB_31      -0.0105863000
_diffrn_orient_matrix_UB_32      0.0756096000
_diffrn_orient_matrix_UB_33      0.0008259000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9158
_reflns_number_total             10462
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         10462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+0.7619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1279
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C13(H13),
 C21(H21), C23(H23)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 231 24 toluene
_platon_squeeze_details          
;
;
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.95892(3) 0.89420(2) 0.76715(2) 0.01387(6) Uani 1 1 d . . . . .
F1 F 0.4598(2) 1.38386(14) 0.80763(9) 0.0489(4) Uani 1 1 d . . . . .
F2 F 0.38939(16) 1.18864(16) 0.81244(9) 0.0434(4) Uani 1 1 d . . . . .
F3 F 0.56272(19) 1.1948(2) 0.88992(7) 0.0476(4) Uani 1 1 d . . . . .
O1 O 0.75649(16) 1.02255(13) 0.80376(6) 0.0190(2) Uani 1 1 d . . . . .
O2 O 0.7349(2) 1.25146(15) 0.74362(8) 0.0295(3) Uani 1 1 d . . . . .
N1 N 0.8212(2) 0.65897(16) 0.74821(7) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.8538(2) 0.66185(15) 0.85137(7) 0.0171(3) Uani 1 1 d . . . . .
C1 C 1.1984(2) 0.7838(2) 0.73166(10) 0.0221(3) Uani 1 1 d . . . . .
H1 H 1.2352 0.6771 0.7380 0.027 Uiso 1 1 calc R U . . .
C2 C 1.2365(2) 0.8651(2) 0.77753(10) 0.0245(4) Uani 1 1 d . . . . .
H2 H 1.3142 0.8234 0.8168 0.029 Uiso 1 1 calc R U . . .
C3 C 1.1371(3) 1.0170(2) 0.75319(9) 0.0225(3) Uani 1 1 d . . . . .
H3 H 1.1262 1.0968 0.7754 0.027 Uiso 1 1 calc R U . . .
C4 C 1.0530(2) 1.0336(2) 0.68848(9) 0.0198(3) Uani 1 1 d . . . . .
H4 H 0.9815 1.1262 0.6605 0.024 Uiso 1 1 calc R U . . .
C5 C 1.0948(2) 0.8912(2) 0.67434(9) 0.0196(3) Uani 1 1 d . . . . .
H5 H 1.0615 0.8686 0.6345 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8784(2) 0.73018(17) 0.78961(8) 0.0149(3) Uani 1 1 d . . . . .
C7 C 0.7612(3) 0.5486(2) 0.78350(9) 0.0241(4) Uani 1 1 d . . . . .
H7 H 0.7151 0.4845 0.7655 0.029 Uiso 1 1 calc R U . . .
C8 C 0.7815(3) 0.5506(2) 0.84822(9) 0.0233(3) Uani 1 1 d . . . . .
H8 H 0.7522 0.4882 0.8847 0.028 Uiso 1 1 calc R U . . .
C9 C 0.8271(2) 0.69037(19) 0.67715(8) 0.0180(3) Uani 1 1 d . . . . .
C10 C 0.7052(2) 0.8253(2) 0.63987(9) 0.0200(3) Uani 1 1 d . . . . .
C11 C 0.7204(3) 0.8531(2) 0.57130(9) 0.0260(4) Uani 1 1 d . . . . .
H11 H 0.6396 0.9438 0.5448 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8491(3) 0.7531(3) 0.54052(9) 0.0301(4) Uani 1 1 d . . . . .
C13 C 0.9663(3) 0.6201(2) 0.57939(9) 0.0286(4) Uani 1 1 d . . . . .
H13 H 1.0547 0.5508 0.5587 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9573(3) 0.5857(2) 0.64810(9) 0.0224(3) Uani 1 1 d . . . . .
C15 C 0.5637(2) 0.9381(2) 0.67068(10) 0.0276(4) Uani 1 1 d . . . . .
H15A H 0.5279 0.8856 0.7110 0.041 Uiso 1 1 calc R U . . .
H15B H 0.4583 0.9909 0.6391 0.041 Uiso 1 1 calc R U . . .
H15C H 0.6127 1.0112 0.6820 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8597(4) 0.7871(3) 0.46616(11) 0.0498(7) Uani 1 1 d . . . . .
H16A H 0.9805 0.7295 0.4548 0.075 Uiso 1 1 calc R U . . .
H16B H 0.8354 0.8952 0.4506 0.075 Uiso 1 1 calc R U . . .
H16C H 0.7700 0.7587 0.4448 0.075 Uiso 1 1 calc R U . . .
C17 C 1.0845(3) 0.4409(2) 0.68901(11) 0.0340(5) Uani 1 1 d . . . . .
H17A H 1.1254 0.4603 0.7300 0.051 Uiso 1 1 calc R U . . .
H17B H 1.1888 0.3994 0.6638 0.051 Uiso 1 1 calc R U . . .
H17C H 1.0225 0.3683 0.7000 0.051 Uiso 1 1 calc R U . . .
C19 C 0.8895(2) 0.70442(18) 0.91183(8) 0.0163(3) Uani 1 1 d . . . . .
C20 C 0.7435(2) 0.78765(19) 0.94287(8) 0.0170(3) Uani 1 1 d . . . . .
C21 C 0.7790(2) 0.8346(2) 0.99955(9) 0.0197(3) Uani 1 1 d . . . . .
H21 H 0.6807 0.8899 1.0217 0.024 Uiso 1 1 calc R U . . .
C22 C 0.9541(2) 0.80283(19) 1.02454(8) 0.0193(3) Uani 1 1 d . . . . .
C23 C 1.0967(2) 0.71522(19) 0.99308(8) 0.0192(3) Uani 1 1 d . . . . .
H23 H 1.2169 0.6916 1.0099 0.023 Uiso 1 1 calc R U . . .
C24 C 1.0674(2) 0.66141(18) 0.93756(8) 0.0175(3) Uani 1 1 d . . . . .
C25 C 0.5523(2) 0.8279(2) 0.91598(10) 0.0246(3) Uani 1 1 d . . . . .
H25A H 0.5369 0.8849 0.8702 0.037 Uiso 1 1 calc R U . . .
H25B H 0.4691 0.8896 0.9433 0.037 Uiso 1 1 calc R U . . .
H25C H 0.5266 0.7354 0.9170 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9876(3) 0.8606(2) 1.08452(9) 0.0270(4) Uani 1 1 d . . . . .
H26A H 1.0206 0.7779 1.1236 0.041 Uiso 1 1 calc R U . . .
H26B H 0.8780 0.9414 1.0919 0.041 Uiso 1 1 calc R U . . .
H26C H 1.0862 0.8999 1.0770 0.041 Uiso 1 1 calc R U . . .
C27 C 1.2223(3) 0.5564(2) 0.90833(9) 0.0247(4) Uani 1 1 d . . . . .
H27A H 1.2110 0.4568 0.9150 0.037 Uiso 1 1 calc R U . . .
H27B H 1.3362 0.5472 0.9303 0.037 Uiso 1 1 calc R U . . .
H27C H 1.2206 0.5967 0.8607 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5250(2) 1.2336(2) 0.82436(11) 0.0253(4) Uani 1 1 d . . . . .
C29 C 0.6907(2) 1.16481(19) 0.78544(9) 0.0178(3) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.9104(12) . ?
Ni1 C1 2.0388(17) . ?
Ni1 C2 2.1252(17) . ?
Ni1 C3 2.1245(17) . ?
Ni1 C4 2.1980(17) . ?
Ni1 C5 2.1895(17) . ?
Ni1 C6 1.8835(16) . ?
F1 C28 1.333(2) . ?
F2 C28 1.332(2) . ?
F3 C28 1.335(3) . ?
O1 C29 1.267(2) . ?
O2 C29 1.218(2) . ?
N1 C6 1.363(2) . ?
N1 C7 1.392(2) . ?
N1 C9 1.440(2) . ?
N2 C6 1.360(2) . ?
N2 C8 1.394(2) . ?
N2 C19 1.444(2) . ?
C1 C2 1.435(3) . ?
C1 C5 1.444(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.448(3) . ?
C4 C5 1.388(2) . ?
C7 C8 1.349(2) . ?
C9 C10 1.401(2) . ?
C9 C14 1.396(3) . ?
C10 C11 1.398(2) . ?
C10 C15 1.504(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.390(3) . ?
C12 C16 1.511(3) . ?
C13 C14 1.396(3) . ?
C14 C17 1.501(3) . ?
C19 C20 1.393(2) . ?
C19 C24 1.399(2) . ?
C20 C21 1.396(2) . ?
C20 C25 1.507(2) . ?
C21 C22 1.391(2) . ?
C22 C23 1.398(2) . ?
C22 C26 1.511(2) . ?
C23 C24 1.397(2) . ?
C24 C27 1.505(2) . ?
C28 C29 1.549(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
O1 Ni1 C1 169.23(6) . . ?
O1 Ni1 C2 129.73(7) . . ?
O1 Ni1 C3 103.57(6) . . ?
O1 Ni1 C4 108.84(6) . . ?
O1 Ni1 C5 139.32(6) . . ?
C1 Ni1 C2 40.24(8) . . ?
C1 Ni1 C3 65.92(7) . . ?
C1 Ni1 C4 64.88(7) . . ?
C1 Ni1 C5 39.73(7) . . ?
C2 Ni1 C4 64.63(7) . . ?
C2 Ni1 C5 65.58(7) . . ?
C3 Ni1 C2 38.25(8) . . ?
C3 Ni1 C4 39.11(7) . . ?
C3 Ni1 C5 64.41(7) . . ?
C5 Ni1 C4 36.90(6) . . ?
C6 Ni1 O1 91.75(6) . . ?
C6 Ni1 C1 97.97(7) . . ?
C6 Ni1 C2 121.61(7) . . ?
C6 Ni1 C3 159.85(7) . . ?
C6 Ni1 C4 146.22(7) . . ?
C6 Ni1 C5 111.55(7) . . ?
C29 O1 Ni1 124.67(11) . . ?
C6 N1 C7 111.39(14) . . ?
C6 N1 C9 124.41(14) . . ?
C7 N1 C9 124.18(14) . . ?
C6 N2 C8 111.03(14) . . ?
C6 N2 C19 124.31(14) . . ?
C8 N2 C19 124.59(14) . . ?
C2 C1 Ni1 73.12(10) . . ?
C2 C1 C5 108.57(16) . . ?
C5 C1 Ni1 75.77(10) . . ?
C1 C2 Ni1 66.63(9) . . ?
C3 C2 Ni1 70.85(10) . . ?
C3 C2 C1 106.56(16) . . ?
C2 C3 Ni1 70.90(10) . . ?
C2 C3 C4 108.94(16) . . ?
C4 C3 Ni1 73.19(9) . . ?
C3 C4 Ni1 67.70(9) . . ?
C5 C4 Ni1 71.22(10) . . ?
C5 C4 C3 108.31(16) . . ?
C1 C5 Ni1 64.50(9) . . ?
C4 C5 Ni1 71.88(10) . . ?
C4 C5 C1 106.99(15) . . ?
N1 C6 Ni1 128.33(12) . . ?
N2 C6 Ni1 127.36(12) . . ?
N2 C6 N1 104.20(13) . . ?
C8 C7 N1 106.42(15) . . ?
C7 C8 N2 106.96(15) . . ?
C10 C9 N1 119.16(15) . . ?
C14 C9 N1 118.38(15) . . ?
C14 C9 C10 122.45(15) . . ?
C9 C10 C15 122.81(16) . . ?
C11 C10 C9 117.02(17) . . ?
C11 C10 C15 120.17(17) . . ?
C12 C11 C10 122.41(18) . . ?
C11 C12 C13 118.60(17) . . ?
C11 C12 C16 120.6(2) . . ?
C13 C12 C16 120.8(2) . . ?
C12 C13 C14 121.65(19) . . ?
C9 C14 C13 117.86(17) . . ?
C9 C14 C17 121.44(16) . . ?
C13 C14 C17 120.70(18) . . ?
C20 C19 N2 118.30(15) . . ?
C20 C19 C24 122.00(15) . . ?
C24 C19 N2 119.70(15) . . ?
C19 C20 C21 118.09(15) . . ?
C19 C20 C25 121.36(15) . . ?
C21 C20 C25 120.54(15) . . ?
C22 C21 C20 121.92(16) . . ?
C21 C22 C23 118.16(15) . . ?
C21 C22 C26 120.50(16) . . ?
C23 C22 C26 121.34(16) . . ?
C24 C23 C22 121.87(16) . . ?
C19 C24 C27 121.57(15) . . ?
C23 C24 C19 117.74(15) . . ?
C23 C24 C27 120.66(16) . . ?
F1 C28 F3 107.74(18) . . ?
F1 C28 C29 111.80(16) . . ?
F2 C28 F1 106.11(16) . . ?
F2 C28 F3 106.33(17) . . ?
F2 C28 C29 112.04(16) . . ?
F3 C28 C29 112.43(15) . . ?
O1 C29 C28 111.33(15) . . ?
O2 C29 O1 131.25(16) . . ?
O2 C29 C28 117.42(15) . . ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-3
_database_code_depnum_ccdc_archive 'CCDC 972868'
data_global
_publ_contact_author             
;
   Dr. Włodzimierz Buchowicz,
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:wbuch@ch.pw.edu.pl
;

_publ_contact_author_fax         '048 22 234 5150'
_publ_contact_author_email       wbuch@ch.pw.edu.pl
_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Anion Exchange in [Ni(iη⁵-C₅H₄R)(Cl)(NHC)]. Counterion Effect on the Structure and Catalytic Activity
;
loop_
_publ_author_name
_publ_author_address
'Włodzimierz Buchowicz'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:wbuch@ch.pw.edu.pl
;
'Łukasz Banach'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
;
'Joanna Conder'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
;
"Piotr A. Guńka"
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Inorganic Chemistry and Solid State Technology
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
   e-mail: piogun@ch.pw.edu.pl
;
'Dominik Kubicki'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
;
'Piotr Buchalski'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:pjb@ch.pw.edu.pl
;

#2j: NiNHC NO3(-) CH3CN data_md185_buch_ni_carb
data_2j
_audit_creation_date             2013-05-23
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_publ_contact_author_address     ?
_publ_contact_author_email       ?
_publ_contact_author_phone       ?
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H32 N3 Ni, N O3'
_chemical_formula_sum            'C28 H32 N4 Ni O3'
_chemical_formula_weight         531.28
_chemical_melting_point          ?
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 0.0000 0.0000 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5478(3)
_cell_length_b                   8.8564(3)
_cell_length_c                   17.8908(5)
_cell_angle_alpha                89.233(3)
_cell_angle_beta                 80.886(3)
_cell_angle_gamma                85.015(3)
_cell_volume                     1332.22(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7642
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6410
_cell_measurement_theta_min      3.6880
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26005
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.8877
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00    9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000 -180.0000 107

#__ type_ start__ end____ width___ exp.time_
  2 omega   -9.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   57.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -27.00    3.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   38.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -91.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
  5 omega   56.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  179.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega  -62.00  -37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -19.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -99.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -48.00   -6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -38.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega  -95.00  -14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  153.0000  125.0889 81

#__ type_ start__ end____ width___ exp.time_
 10 omega  -82.00  -55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -57.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega  -80.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  179.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega  -93.00  -12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -57.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
 13 omega  -44.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946   38.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 14 omega  -97.00  -58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  155.0000    8.4257 39
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0107328000
_diffrn_orient_matrix_UB_12      -0.0800319000
_diffrn_orient_matrix_UB_13      0.0030833000
_diffrn_orient_matrix_UB_21      0.0762963000
_diffrn_orient_matrix_UB_22      0.0058277000
_diffrn_orient_matrix_UB_23      0.0100062000
_diffrn_orient_matrix_UB_31      -0.0343400000
_diffrn_orient_matrix_UB_32      0.0048931000
_diffrn_orient_matrix_UB_33      0.0387637000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5156
_reflns_number_total             6117
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+0.4188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C13(H13),
 C21(H21), C23(H23)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.18711(3) 0.90165(3) 0.74822(2) 0.03807(9) Uani 1 1 d . . . . .
N1 N -0.01593(19) 0.65847(17) 0.73256(9) 0.0395(4) Uani 1 1 d . . . . .
N2 N 0.1006(2) 0.62201(18) 0.82954(9) 0.0429(4) Uani 1 1 d . . . . .
N3 N 0.3308(2) 0.81386(18) 0.66765(9) 0.0423(4) Uani 1 1 d . . . . .
C1 C 0.0572(4) 1.0351(3) 0.82858(19) 0.0779(9) Uani 1 1 d . . . . .
H1 H -0.0250 0.9911 0.8591 0.093 Uiso 1 1 calc R U . . .
C2 C 0.2137(4) 1.0354(3) 0.84327(16) 0.0758(8) Uani 1 1 d . . . . .
H2 H 0.2512 1.0008 0.8870 0.091 Uiso 1 1 calc R U . . .
C3 C 0.2996(3) 1.0953(3) 0.78186(19) 0.0680(7) Uani 1 1 d . . . . .
H3 H 0.4085 1.1046 0.7750 0.082 Uiso 1 1 calc R U . . .
C4 C 0.1970(4) 1.1415(3) 0.72986(17) 0.0691(7) Uani 1 1 d . . . . .
H4 H 0.2272 1.1850 0.6827 0.083 Uiso 1 1 calc R U . . .
C5 C 0.0448(3) 1.1116(3) 0.7605(2) 0.0787(9) Uani 1 1 d . . . . .
H5 H -0.0475 1.1371 0.7402 0.094 Uiso 1 1 calc R U . . .
C6 C 0.0832(2) 0.7220(2) 0.77291(10) 0.0363(4) Uani 1 1 d . . . . .
C7 C -0.0575(3) 0.5204(2) 0.76333(13) 0.0530(5) Uani 1 1 d . . . . .
H7 H -0.1233 0.4558 0.7454 0.064 Uiso 1 1 calc R U . . .
C8 C 0.0152(3) 0.4983(3) 0.82354(13) 0.0568(6) Uani 1 1 d . . . . .
H8 H 0.0095 0.4149 0.8557 0.068 Uiso 1 1 calc R U . . .
C9 C 0.1887(3) 0.6482(2) 0.88990(11) 0.0439(4) Uani 1 1 d . . . . .
C10 C 0.3528(3) 0.6187(2) 0.87778(12) 0.0491(5) Uani 1 1 d . . . . .
C11 C 0.4344(3) 0.6576(3) 0.93523(13) 0.0597(6) Uani 1 1 d . . . . .
H11 H 0.5446 0.6392 0.9281 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3581(3) 0.7221(3) 1.00210(14) 0.0631(6) Uani 1 1 d . . . . .
C13 C 0.1941(3) 0.7426(3) 1.01329(13) 0.0635(6) Uani 1 1 d . . . . .
H13 H 0.1411 0.7819 1.0593 0.076 Uiso 1 1 calc R U . . .
C14 C 0.1049(3) 0.7064(3) 0.95803(12) 0.0541(5) Uani 1 1 d . . . . .
C15 C 0.4399(3) 0.5467(3) 0.80556(13) 0.0650(7) Uani 1 1 d . . . . .
H15A H 0.3884 0.4595 0.7943 0.097 Uiso 1 1 calc R U . . .
H15B H 0.5478 0.5161 0.8115 0.097 Uiso 1 1 calc R U . . .
H15C H 0.4391 0.6184 0.7649 0.097 Uiso 1 1 calc R U . . .
C16 C 0.4509(4) 0.7716(4) 1.06213(18) 0.0956(10) Uani 1 1 d . . . . .
H16A H 0.5475 0.7068 1.0603 0.143 Uiso 1 1 calc R U . . .
H16B H 0.3877 0.7648 1.1112 0.143 Uiso 1 1 calc R U . . .
H16C H 0.4760 0.8744 1.0527 0.143 Uiso 1 1 calc R U . . .
C17 C -0.0742(3) 0.7289(4) 0.97255(16) 0.0771(8) Uani 1 1 d . . . . .
H17A H -0.1118 0.7708 0.9282 0.116 Uiso 1 1 calc R U . . .
H17B H -0.1080 0.7970 1.0144 0.116 Uiso 1 1 calc R U . . .
H17C H -0.1169 0.6331 0.9843 0.116 Uiso 1 1 calc R U . . .
C19 C -0.0745(2) 0.7316(2) 0.66896(11) 0.0430(4) Uani 1 1 d . . . . .
C20 C -0.0052(3) 0.6880(3) 0.59617(12) 0.0540(5) Uani 1 1 d . . . . .
C21 C -0.0613(4) 0.7737(4) 0.53637(13) 0.0708(8) Uani 1 1 d . . . . .
H21 H -0.0160 0.7508 0.4866 0.085 Uiso 1 1 calc R U . . .
C22 C -0.1804(4) 0.8895(3) 0.54986(16) 0.0691(7) Uani 1 1 d . . . . .
C23 C -0.2486(3) 0.9223(3) 0.62228(16) 0.0637(7) Uani 1 1 d . . . . .
H23 H -0.3306 0.9992 0.6311 0.076 Uiso 1 1 calc R U . . .
C24 C -0.1997(3) 0.8444(2) 0.68334(13) 0.0498(5) Uani 1 1 d . . . . .
C25 C 0.1168(3) 0.5550(3) 0.58232(16) 0.0745(8) Uani 1 1 d . . . . .
H25A H 0.1857 0.5534 0.6199 0.112 Uiso 1 1 calc R U . . .
H25B H 0.1784 0.5634 0.5329 0.112 Uiso 1 1 calc R U . . .
H25C H 0.0645 0.4630 0.5853 0.112 Uiso 1 1 calc R U . . .
C26 C -0.2363(5) 0.9763(4) 0.4836(2) 0.1141(14) Uani 1 1 d . . . . .
H26A H -0.1551 0.9641 0.4398 0.171 Uiso 1 1 calc R U . . .
H26B H -0.2571 1.0819 0.4963 0.171 Uiso 1 1 calc R U . . .
H26C H -0.3318 0.9377 0.4727 0.171 Uiso 1 1 calc R U . . .
C27 C -0.2857(3) 0.8813(3) 0.76205(15) 0.0638(6) Uani 1 1 d . . . . .
H27A H -0.3929 0.8536 0.7667 0.096 Uiso 1 1 calc R U . . .
H27B H -0.2869 0.9880 0.7712 0.096 Uiso 1 1 calc R U . . .
H27C H -0.2320 0.8258 0.7984 0.096 Uiso 1 1 calc R U . . .
C28 C 0.4135(3) 0.7492(2) 0.62072(12) 0.0465(5) Uani 1 1 d . . . . .
C29 C 0.5157(3) 0.6601(3) 0.56123(15) 0.0689(7) Uani 1 1 d . . . . .
H29A H 0.4855 0.6875 0.5131 0.103 Uiso 1 1 calc R U . . .
H29B H 0.5044 0.5543 0.5704 0.103 Uiso 1 1 calc R U . . .
H29C H 0.6244 0.6800 0.5610 0.103 Uiso 1 1 calc R U . . .
O1 O 0.3293(3) 0.7397(2) 0.27750(11) 0.0806(6) Uani 1 1 d . . . . .
O2 O 0.2419(3) 0.6158(4) 0.37351(16) 0.1326(11) Uani 1 1 d . . . . .
O3 O 0.4623(3) 0.7091(3) 0.36897(14) 0.1012(7) Uani 1 1 d . . . . .
N4 N 0.3442(3) 0.6887(2) 0.34041(13) 0.0610(5) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 1.8693(17) . ?
Ni1 C1 2.002(2) . ?
Ni1 C2 2.138(2) . ?
Ni1 C3 2.174(2) . ?
Ni1 C4 2.152(2) . ?
Ni1 C5 2.125(2) . ?
Ni1 C6 1.9020(19) . ?
N1 C6 1.358(2) . ?
N1 C7 1.386(3) . ?
N1 C19 1.438(3) . ?
N2 C6 1.354(2) . ?
N2 C8 1.383(3) . ?
N2 C9 1.442(2) . ?
N3 C28 1.135(3) . ?
C1 C2 1.404(4) . ?
C1 C5 1.399(4) . ?
C2 C3 1.351(4) . ?
C3 C4 1.410(4) . ?
C4 C5 1.376(4) . ?
C7 C8 1.330(3) . ?
C9 C10 1.388(3) . ?
C9 C14 1.393(3) . ?
C10 C11 1.393(3) . ?
C10 C15 1.505(3) . ?
C11 C12 1.374(3) . ?
C12 C13 1.381(4) . ?
C12 C16 1.522(3) . ?
C13 C14 1.397(3) . ?
C14 C17 1.508(3) . ?
C19 C20 1.387(3) . ?
C19 C24 1.394(3) . ?
C20 C21 1.424(4) . ?
C20 C25 1.500(4) . ?
C21 C22 1.376(4) . ?
C22 C23 1.358(4) . ?
C22 C26 1.522(4) . ?
C23 C24 1.385(3) . ?
C24 C27 1.508(3) . ?
C28 C29 1.458(3) . ?
O1 N4 1.228(3) . ?
O2 N4 1.207(3) . ?
O3 N4 1.229(3) . ?

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
N3 Ni1 C1 167.85(10) . . ?
N3 Ni1 C2 133.36(11) . . ?
N3 Ni1 C3 104.89(9) . . ?
N3 Ni1 C4 104.01(9) . . ?
N3 Ni1 C5 132.69(12) . . ?
N3 Ni1 C6 94.61(7) . . ?
C1 Ni1 C2 39.47(12) . . ?
C1 Ni1 C3 63.92(11) . . ?
C1 Ni1 C4 64.42(12) . . ?
C1 Ni1 C5 39.49(13) . . ?
C2 Ni1 C3 36.50(11) . . ?
C2 Ni1 C4 63.10(12) . . ?
C4 Ni1 C3 38.03(10) . . ?
C5 Ni1 C2 64.74(12) . . ?
C5 Ni1 C3 63.46(10) . . ?
C5 Ni1 C4 37.53(11) . . ?
C6 Ni1 C1 97.54(10) . . ?
C6 Ni1 C2 114.88(11) . . ?
C6 Ni1 C3 150.60(11) . . ?
C6 Ni1 C4 154.81(10) . . ?
C6 Ni1 C5 117.48(10) . . ?
C6 N1 C7 110.97(17) . . ?
C6 N1 C19 123.24(16) . . ?
C7 N1 C19 125.71(16) . . ?
C6 N2 C8 110.68(17) . . ?
C6 N2 C9 123.64(16) . . ?
C8 N2 C9 125.56(17) . . ?
C28 N3 Ni1 174.23(17) . . ?
C2 C1 Ni1 75.48(15) . . ?
C5 C1 Ni1 75.02(15) . . ?
C5 C1 C2 109.0(3) . . ?
C1 C2 Ni1 65.04(13) . . ?
C3 C2 Ni1 73.21(15) . . ?
C3 C2 C1 107.1(3) . . ?
C2 C3 Ni1 70.29(14) . . ?
C2 C3 C4 108.8(2) . . ?
C4 C3 Ni1 70.16(13) . . ?
C3 C4 Ni1 71.81(14) . . ?
C5 C4 Ni1 70.18(14) . . ?
C5 C4 C3 108.5(3) . . ?
C1 C5 Ni1 65.49(13) . . ?
C4 C5 Ni1 72.29(14) . . ?
C4 C5 C1 106.1(2) . . ?
N1 C6 Ni1 126.72(14) . . ?
N2 C6 Ni1 128.77(14) . . ?
N2 C6 N1 104.28(16) . . ?
C8 C7 N1 106.61(19) . . ?
C7 C8 N2 107.45(19) . . ?
C10 C9 N2 119.37(18) . . ?
C10 C9 C14 122.36(19) . . ?
C14 C9 N2 118.25(19) . . ?
C9 C10 C11 117.5(2) . . ?
C9 C10 C15 121.5(2) . . ?
C11 C10 C15 121.1(2) . . ?
C12 C11 C10 122.4(2) . . ?
C11 C12 C13 118.2(2) . . ?
C11 C12 C16 121.3(3) . . ?
C13 C12 C16 120.5(3) . . ?
C12 C13 C14 122.3(2) . . ?
C9 C14 C13 117.1(2) . . ?
C9 C14 C17 122.0(2) . . ?
C13 C14 C17 120.9(2) . . ?
C20 C19 N1 119.29(19) . . ?
C20 C19 C24 122.6(2) . . ?
C24 C19 N1 118.14(18) . . ?
C19 C20 C21 115.9(2) . . ?
C19 C20 C25 121.4(2) . . ?
C21 C20 C25 122.7(2) . . ?
C22 C21 C20 122.1(2) . . ?
C21 C22 C26 119.7(3) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 C26 121.1(3) . . ?
C22 C23 C24 121.9(3) . . ?
C19 C24 C27 122.6(2) . . ?
C23 C24 C19 118.1(2) . . ?
C23 C24 C27 119.2(2) . . ?
N3 C28 C29 177.4(2) . . ?
O1 N4 O3 120.8(2) . . ?
O2 N4 O1 118.9(3) . . ?
O2 N4 O3 120.2(3) . . ?

_database_code_depnum_ccdc_archive 'CCDC 972869'
data_global
_publ_contact_author             
;
   Dr. Włodzimierz Buchowicz,
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:wbuch@ch.pw.edu.pl
;

_publ_contact_author_fax         '048 22 234 5150'
_publ_contact_author_email       wbuch@ch.pw.edu.pl
_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Anion Exchange in [Ni(iη⁵-C₅H₄R)(Cl)(NHC)]. Counterion Effect on the Structure and Catalytic Activity
;
loop_
_publ_author_name
_publ_author_address
'Włodzimierz Buchowicz'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:wbuch@ch.pw.edu.pl
;
'Łukasz Banach'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
;
'Joanna Conder'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
;
"Piotr A. Guńka"
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Inorganic Chemistry and Solid State Technology
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
   e-mail: piogun@ch.pw.edu.pl
;
'Dominik Kubicki'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
;
'Piotr Buchalski'
;
   Warsaw University of Technology   
   Faculty of Chemistry
   Department of Catalysis and Organometallic Chemistry
   Noakowskiego 3
   PL-00-664 Warszawa
   Poland
   e-mail:pjb@ch.pw.edu.pl
;

#3c: NiNHC NO3(-) data_pg43
data_3c
_audit_creation_date             2013-05-24
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H29 N3 Ni O3'
_chemical_formula_sum            'C26 H29 N3 Ni O3'
_chemical_formula_weight         490.23
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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 0.0000 0.0000 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   17.6218(3)
_cell_length_b                   12.2104(3)
_cell_length_c                   22.7534(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4895.80(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20918
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.1610
_cell_measurement_theta_min      3.8390
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53880
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         3.337
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.8762
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00  -41.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4060  -57.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega   56.00   81.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7185  179.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -70.00  -33.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7185  179.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega  -65.00  -32.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7185  179.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  -70.00  -12.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7185  -19.0000  150.0000 116

#__ type_ start__ end____ width___ exp.time_
  6 omega -100.00  -32.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4060  179.0000  -30.0000 136

#__ type_ start__ end____ width___ exp.time_
  7 omega  -45.00    7.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4060   77.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
  8 omega  -22.00   90.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7185   77.0000 -120.0000 224

#__ type_ start__ end____ width___ exp.time_
  9 omega   56.00  101.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7185  179.0000   30.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0120719000
_diffrn_orient_matrix_UB_12      -0.0013172000
_diffrn_orient_matrix_UB_13      0.0297278000
_diffrn_orient_matrix_UB_21      -0.0051745000
_diffrn_orient_matrix_UB_22      -0.0575176000
_diffrn_orient_matrix_UB_23      -0.0019827000
_diffrn_orient_matrix_UB_31      0.0380360000
_diffrn_orient_matrix_UB_32      -0.0082289000
_diffrn_orient_matrix_UB_33      0.0091494000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.948
_reflns_number_gt                8723
_reflns_number_total             9968
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9968
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0975P)²+1.2997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C41(H41), C43(H43), C51(H51), C53(H53), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5),
  C7(H7), C8(H8), C11(H11), C13(H13), C21(H21), C23(H23)
2.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.44001(4) 0.01249(6) 0.71159(3) 0.0443(2) Uani 1 1 d . . . . .
O31 O 0.4645(3) -0.1382(4) 0.7011(2) 0.0687(11) Uani 1 1 d . . . . .
O32 O 0.5382(4) -0.2649(5) 0.6691(3) 0.1023(18) Uani 1 1 d . . . . .
O33 O 0.5679(3) -0.0952(6) 0.6560(3) 0.0897(16) Uani 1 1 d . . . . .
N31 N 0.2795(3) 0.0054(3) 0.6790(2) 0.0400(12) Uani 1 1 d . . . . .
N32 N 0.3509(3) -0.0047(3) 0.6048(2) 0.0347(9) Uani 1 1 d . . . . .
N33 N 0.5251(3) -0.1654(5) 0.6755(3) 0.0677(14) Uani 1 1 d . . . . .
C31 C 0.4358(5) 0.1721(7) 0.7367(5) 0.094(3) Uani 1 1 d . . . . .
H31 H 0.4006 0.2166 0.7178 0.112 Uiso 1 1 calc R U . . .
C32 C 0.4225(5) 0.1143(9) 0.7874(4) 0.097(3) Uani 1 1 d . . . . .
H32 H 0.3787 0.1184 0.8102 0.116 Uiso 1 1 calc R U . . .
C33 C 0.4834(6) 0.0505(9) 0.7988(4) 0.097(3) Uani 1 1 d . . . . .
H33 H 0.4882 0.0010 0.8296 0.116 Uiso 1 1 calc R U . . .
C34 C 0.5388(4) 0.0731(8) 0.7552(4) 0.092(3) Uani 1 1 d . . . . .
H34 H 0.5860 0.0397 0.7521 0.111 Uiso 1 1 calc R U . . .
C35 C 0.5104(5) 0.1541(7) 0.7175(5) 0.100(3) Uani 1 1 d . . . . .
H35 H 0.5355 0.1884 0.6867 0.120 Uiso 1 1 calc R U . . .
C36 C 0.3531(4) 0.0068(4) 0.6628(3) 0.0387(12) Uani 1 1 d . . . . .
C37 C 0.2764(4) -0.0139(5) 0.5837(3) 0.0540(17) Uani 1 1 d . . . . .
H37 H 0.2605 -0.0222 0.5450 0.065 Uiso 1 1 calc R U . . .
C38 C 0.2339(4) -0.0081(5) 0.6318(3) 0.0525(17) Uani 1 1 d . . . . .
H38 H 0.1813 -0.0126 0.6328 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4156(3) -0.0046(4) 0.5666(2) 0.0359(11) Uani 1 1 d . . . . .
C40 C 0.4481(3) -0.1037(4) 0.5491(2) 0.0406(11) Uani 1 1 d . . . . .
C41 C 0.5114(3) -0.0994(6) 0.5132(3) 0.0575(15) Uani 1 1 d . . . . .
H41 H 0.5324 -0.1651 0.5004 0.069 Uiso 1 1 calc R U . . .
C42 C 0.5450(4) -0.0030(5) 0.4954(3) 0.0554(17) Uani 1 1 d . . . . .
C43 C 0.5088(3) 0.0923(6) 0.5117(3) 0.0556(15) Uani 1 1 d . . . . .
H43 H 0.5279 0.1582 0.4975 0.067 Uiso 1 1 calc R U . . .
C44 C 0.4465(3) 0.0958(4) 0.5476(2) 0.0408(11) Uani 1 1 d . . . . .
C45 C 0.4135(4) -0.2110(5) 0.5663(3) 0.0641(16) Uani 1 1 d . . . . .
H45A H 0.4486 -0.2692 0.5580 0.096 Uiso 1 1 calc R U . . .
H45B H 0.3676 -0.2224 0.5444 0.096 Uiso 1 1 calc R U . . .
H45C H 0.4020 -0.2103 0.6076 0.096 Uiso 1 1 calc R U . . .
C46 C 0.6136(5) -0.0032(8) 0.4578(5) 0.100(3) Uani 1 1 d . . . . .
H46A H 0.5987 -0.0003 0.4172 0.150 Uiso 1 1 calc R U . . .
H46B H 0.6422 -0.0688 0.4648 0.150 Uiso 1 1 calc R U . . .
H46C H 0.6443 0.0595 0.4669 0.150 Uiso 1 1 calc R U . . .
C47 C 0.4090(5) 0.2024(5) 0.5643(3) 0.0699(17) Uani 1 1 d . . . . .
H47A H 0.4144 0.2141 0.6058 0.105 Uiso 1 1 calc R U . . .
H47B H 0.3561 0.1994 0.5544 0.105 Uiso 1 1 calc R U . . .
H47C H 0.4326 0.2616 0.5434 0.105 Uiso 1 1 calc R U . . .
C49 C 0.2507(3) 0.0153(4) 0.7384(3) 0.0399(12) Uani 1 1 d . . . . .
C50 C 0.2510(3) -0.0749(5) 0.7744(3) 0.0513(12) Uani 1 1 d . . . . .
C51 C 0.2229(4) -0.0618(6) 0.8320(3) 0.0624(16) Uani 1 1 d . . . . .
H51 H 0.2234 -0.1211 0.8577 0.075 Uiso 1 1 calc R U . . .
C52 C 0.1948(3) 0.0369(7) 0.8509(3) 0.0610(16) Uani 1 1 d . . . . .
C53 C 0.1945(3) 0.1254(5) 0.8136(3) 0.0574(15) Uani 1 1 d . . . . .
H53 H 0.1747 0.1918 0.8265 0.069 Uiso 1 1 calc R U . . .
C54 C 0.2236(3) 0.1174(5) 0.7565(2) 0.0484(12) Uani 1 1 d . . . . .
C55 C 0.2813(5) -0.1847(6) 0.7542(3) 0.083(2) Uani 1 1 d . . . . .
H55A H 0.3320 -0.1758 0.7394 0.124 Uiso 1 1 calc R U . . .
H55B H 0.2493 -0.2131 0.7236 0.124 Uiso 1 1 calc R U . . .
H55C H 0.2817 -0.2348 0.7867 0.124 Uiso 1 1 calc R U . . .
C56 C 0.1626(5) 0.0453(9) 0.9124(3) 0.093(2) Uani 1 1 d . . . . .
H56A H 0.2017 0.0686 0.9390 0.139 Uiso 1 1 calc R U . . .
H56B H 0.1437 -0.0250 0.9245 0.139 Uiso 1 1 calc R U . . .
H56C H 0.1219 0.0976 0.9128 0.139 Uiso 1 1 calc R U . . .
C57 C 0.2241(4) 0.2169(5) 0.7171(3) 0.0636(15) Uani 1 1 d . . . . .
H57A H 0.1764 0.2223 0.6970 0.095 Uiso 1 1 calc R U . . .
H57B H 0.2644 0.2104 0.6890 0.095 Uiso 1 1 calc R U . . .
H57C H 0.2318 0.2814 0.7405 0.095 Uiso 1 1 calc R U . . .
Ni1 Ni 0.68217(3) 0.49717(5) 0.41008(3) 0.03736(19) Uani 1 1 d . . . . .
O1 O 0.7021(2) 0.3462(4) 0.4255(2) 0.0681(11) Uani 1 1 d . . . . .
O2 O 0.7721(3) 0.2184(4) 0.4607(3) 0.0900(16) Uani 1 1 d . . . . .
O3 O 0.8091(3) 0.3873(5) 0.4668(3) 0.0822(14) Uani 1 1 d . . . . .
N1 N 0.5955(3) 0.4995(3) 0.5203(2) 0.0400(11) Uani 1 1 d . . . . .
N2 N 0.5216(3) 0.5056(3) 0.4452(2) 0.0346(11) Uani 1 1 d . . . . .
N3 N 0.7631(3) 0.3169(4) 0.4510(2) 0.0611(12) Uani 1 1 d . . . . .
C1 C 0.6795(5) 0.6533(6) 0.3792(4) 0.091(3) Uani 1 1 d . . . . .
H1 H 0.6450 0.7016 0.3961 0.109 Uiso 1 1 calc R U . . .
C2 C 0.7536(5) 0.6359(6) 0.3994(4) 0.084(2) Uani 1 1 d . . . . .
H2 H 0.7784 0.6732 0.4294 0.101 Uiso 1 1 calc R U . . .
C3 C 0.7820(4) 0.5518(8) 0.3654(4) 0.079(2) Uani 1 1 d . . . . .
H3 H 0.8295 0.5198 0.3700 0.095 Uiso 1 1 calc R U . . .
C4 C 0.7274(5) 0.5210(7) 0.3218(3) 0.078(2) Uani 1 1 d . . . . .
H4 H 0.7333 0.4666 0.2936 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6643(4) 0.5867(8) 0.3292(3) 0.086(3) Uani 1 1 d . . . . .
H5 H 0.6207 0.5873 0.3062 0.103 Uiso 1 1 calc R U . . .
C6 C 0.5968(3) 0.5014(3) 0.4592(2) 0.0293(10) Uani 1 1 d . . . . .
C7 C 0.4762(3) 0.5061(5) 0.4951(3) 0.0471(15) Uani 1 1 d . . . . .
H7 H 0.4235 0.5082 0.4968 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5250(4) 0.5030(5) 0.5403(3) 0.0510(16) Uani 1 1 d . . . . .
H8 H 0.5114 0.5033 0.5798 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6632(3) 0.4949(4) 0.5560(2) 0.0326(10) Uani 1 1 d . . . . .
C10 C 0.6860(3) 0.3920(5) 0.5775(2) 0.0411(12) Uani 1 1 d . . . . .
C11 C 0.7513(3) 0.3894(5) 0.6117(2) 0.0513(13) Uani 1 1 d . . . . .
H11 H 0.7686 0.3221 0.6253 0.062 Uiso 1 1 calc R U . . .
C12 C 0.7913(4) 0.4816(5) 0.6261(3) 0.0522(14) Uani 1 1 d . . . . .
C13 C 0.7666(3) 0.5812(5) 0.6041(3) 0.0528(14) Uani 1 1 d . . . . .
H13 H 0.7945 0.6440 0.6124 0.063 Uiso 1 1 calc R U . . .
C14 C 0.7015(3) 0.5905(5) 0.5701(3) 0.0460(12) Uani 1 1 d . . . . .
C15 C 0.6407(4) 0.2902(5) 0.5643(3) 0.0638(16) Uani 1 1 d . . . . .
H15A H 0.6435 0.2744 0.5230 0.096 Uiso 1 1 calc R U . . .
H15B H 0.5888 0.3015 0.5753 0.096 Uiso 1 1 calc R U . . .
H15C H 0.6612 0.2297 0.5861 0.096 Uiso 1 1 calc R U . . .
C16 C 0.8623(4) 0.4723(8) 0.6637(3) 0.083(2) Uani 1 1 d . . . . .
H16A H 0.8798 0.5442 0.6740 0.125 Uiso 1 1 calc R U . . .
H16B H 0.9012 0.4348 0.6420 0.125 Uiso 1 1 calc R U . . .
H16C H 0.8509 0.4320 0.6988 0.125 Uiso 1 1 calc R U . . .
C17 C 0.6733(5) 0.6998(5) 0.5502(4) 0.0740(19) Uani 1 1 d . . . . .
H17A H 0.6264 0.7163 0.5697 0.111 Uiso 1 1 calc R U . . .
H17B H 0.6652 0.6984 0.5085 0.111 Uiso 1 1 calc R U . . .
H17C H 0.7102 0.7549 0.5595 0.111 Uiso 1 1 calc R U . . .
C19 C 0.4940(3) 0.5088(4) 0.3850(2) 0.0376(12) Uani 1 1 d . . . . .
C20 C 0.4915(3) 0.4140(4) 0.3528(2) 0.0464(11) Uani 1 1 d . . . . .
C21 C 0.4658(3) 0.4214(5) 0.2953(3) 0.0558(14) Uani 1 1 d . . . . .
H21 H 0.4661 0.3586 0.2722 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4403(3) 0.5164(6) 0.2714(3) 0.0519(16) Uani 1 1 d . . . . .
C23 C 0.4415(3) 0.6104(5) 0.3061(2) 0.0505(14) Uani 1 1 d . . . . .
H23 H 0.4244 0.6761 0.2902 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4677(3) 0.6088(4) 0.3641(2) 0.0433(11) Uani 1 1 d . . . . .
C25 C 0.5173(4) 0.3056(5) 0.3770(3) 0.0742(19) Uani 1 1 d . . . . .
H25A H 0.4815 0.2805 0.4058 0.111 Uiso 1 1 calc R U . . .
H25B H 0.5662 0.3140 0.3950 0.111 Uiso 1 1 calc R U . . .
H25C H 0.5206 0.2532 0.3456 0.111 Uiso 1 1 calc R U . . .
C26 C 0.4110(5) 0.5216(8) 0.2088(4) 0.084(2) Uani 1 1 d . . . . .
H26A H 0.4314 0.5851 0.1896 0.126 Uiso 1 1 calc R U . . .
H26B H 0.3566 0.5260 0.2092 0.126 Uiso 1 1 calc R U . . .
H26C H 0.4264 0.4569 0.1880 0.126 Uiso 1 1 calc R U . . .
C27 C 0.4671(4) 0.7124(5) 0.3997(3) 0.0598(14) Uani 1 1 d . . . . .
H27A H 0.5180 0.7395 0.4035 0.090 Uiso 1 1 calc R U . . .
H27B H 0.4465 0.6978 0.4379 0.090 Uiso 1 1 calc R U . . .
H27C H 0.4364 0.7663 0.3802 0.090 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 O31 1.904(4) . ?
Ni2 C31 2.033(8) . ?
Ni2 C32 2.150(7) . ?
Ni2 C33 2.178(7) . ?
Ni2 C34 2.136(7) . ?
Ni2 C35 2.132(7) . ?
Ni2 C36 1.893(6) . ?
O31 N33 1.263(7) . ?
O32 N33 1.245(7) . ?
O33 N33 1.224(8) . ?
N31 C36 1.349(9) . ?
N31 C38 1.352(8) . ?
N31 C49 1.448(8) . ?
N32 C36 1.328(7) . ?
N32 C37 1.401(8) . ?
N32 C39 1.434(7) . ?
C31 C32 1.374(14) . ?
C31 C35 1.402(13) . ?
C32 C33 1.352(12) . ?
C33 C34 1.418(14) . ?
C34 C35 1.401(13) . ?
C37 C38 1.326(9) . ?
C39 C40 1.397(7) . ?
C39 C44 1.409(7) . ?
C40 C41 1.384(9) . ?
C40 C45 1.497(8) . ?
C41 C42 1.378(10) . ?
C42 C43 1.377(9) . ?
C42 C46 1.482(10) . ?
C43 C44 1.368(8) . ?
C44 C47 1.509(8) . ?
C49 C50 1.373(8) . ?
C49 C54 1.396(8) . ?
C50 C51 1.412(9) . ?
C50 C55 1.514(9) . ?
C51 C52 1.371(10) . ?
C52 C53 1.374(10) . ?
C52 C56 1.515(10) . ?
C53 C54 1.401(8) . ?
C54 C57 1.510(8) . ?
Ni1 O1 1.910(4) . ?
Ni1 C1 2.032(7) . ?
Ni1 C2 2.124(7) . ?
Ni1 C3 2.139(6) . ?
Ni1 C4 2.181(7) . ?
Ni1 C5 2.163(7) . ?
Ni1 C6 1.874(5) . ?
O1 N3 1.273(7) . ?
O2 N3 1.232(6) . ?
O3 N3 1.236(7) . ?
N1 C6 1.390(7) . ?
N1 C8 1.323(9) . ?
N1 C9 1.445(7) . ?
N2 C6 1.365(7) . ?
N2 C7 1.388(7) . ?
N2 C19 1.454(7) . ?
C1 C2 1.399(12) . ?
C1 C5 1.423(14) . ?
C2 C3 1.381(12) . ?
C3 C4 1.431(12) . ?
C4 C5 1.381(11) . ?
C7 C8 1.342(9) . ?
C9 C10 1.407(7) . ?
C9 C14 1.387(7) . ?
C10 C11 1.390(8) . ?
C10 C15 1.507(8) . ?
C11 C12 1.368(9) . ?
C12 C13 1.386(9) . ?
C12 C16 1.520(9) . ?
C13 C14 1.388(8) . ?
C14 C17 1.494(9) . ?
C19 C20 1.371(7) . ?
C19 C24 1.389(7) . ?
C20 C21 1.387(8) . ?
C20 C25 1.503(8) . ?
C21 C22 1.358(9) . ?
C22 C23 1.393(9) . ?
C22 C26 1.516(10) . ?
C23 C24 1.400(7) . ?
C24 C27 1.502(8) . ?

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
O31 Ni2 C31 165.9(3) . . ?
O31 Ni2 C32 133.8(4) . . ?
O31 Ni2 C33 103.9(3) . . ?
O31 Ni2 C34 102.0(3) . . ?
O31 Ni2 C35 131.3(3) . . ?
C31 Ni2 C32 38.2(4) . . ?
C31 Ni2 C33 63.4(4) . . ?
C31 Ni2 C34 64.3(3) . . ?
C31 Ni2 C35 39.2(4) . . ?
C32 Ni2 C33 36.4(3) . . ?
C34 Ni2 C32 62.8(3) . . ?
C34 Ni2 C33 38.4(4) . . ?
C35 Ni2 C32 64.1(4) . . ?
C35 Ni2 C33 64.2(5) . . ?
C35 Ni2 C34 38.3(4) . . ?
C36 Ni2 O31 94.2(2) . . ?
C36 Ni2 C31 99.8(3) . . ?
C36 Ni2 C32 112.1(3) . . ?
C36 Ni2 C33 145.8(3) . . ?
C36 Ni2 C34 160.8(3) . . ?
C36 Ni2 C35 122.5(3) . . ?
N33 O31 Ni2 120.3(4) . . ?
C36 N31 C38 110.8(5) . . ?
C36 N31 C49 126.2(5) . . ?
C38 N31 C49 123.0(5) . . ?
C36 N32 C37 112.1(6) . . ?
C36 N32 C39 125.4(5) . . ?
C37 N32 C39 122.6(5) . . ?
O32 N33 O31 117.9(6) . . ?
O33 N33 O31 120.2(6) . . ?
O33 N33 O32 121.9(7) . . ?
C32 C31 Ni2 75.5(5) . . ?
C32 C31 C35 109.9(8) . . ?
C35 C31 Ni2 74.2(5) . . ?
C31 C32 Ni2 66.3(5) . . ?
C33 C32 Ni2 72.9(4) . . ?
C33 C32 C31 108.7(9) . . ?
C32 C33 Ni2 70.7(4) . . ?
C32 C33 C34 107.5(10) . . ?
C34 C33 Ni2 69.2(4) . . ?
C33 C34 Ni2 72.4(4) . . ?
C35 C34 Ni2 70.7(4) . . ?
C35 C34 C33 108.7(8) . . ?
C31 C35 Ni2 66.5(4) . . ?
C34 C35 Ni2 71.0(5) . . ?
C34 C35 C31 104.8(9) . . ?
N31 C36 Ni2 128.2(4) . . ?
N32 C36 Ni2 127.7(5) . . ?
N32 C36 N31 104.0(5) . . ?
C38 C37 N32 104.1(6) . . ?
C37 C38 N31 109.1(5) . . ?
C40 C39 N32 119.8(4) . . ?
C40 C39 C44 120.5(6) . . ?
C44 C39 N32 119.6(4) . . ?
C39 C40 C45 121.2(5) . . ?
C41 C40 C39 117.7(5) . . ?
C41 C40 C45 121.1(5) . . ?
C42 C41 C40 123.5(6) . . ?
C41 C42 C46 121.2(6) . . ?
C43 C42 C41 116.4(6) . . ?
C43 C42 C46 122.3(7) . . ?
C44 C43 C42 123.9(6) . . ?
C39 C44 C47 120.2(5) . . ?
C43 C44 C39 117.8(5) . . ?
C43 C44 C47 122.0(6) . . ?
C50 C49 N31 119.2(5) . . ?
C50 C49 C54 122.8(6) . . ?
C54 C49 N31 118.0(5) . . ?
C49 C50 C51 117.5(6) . . ?
C49 C50 C55 122.1(5) . . ?
C51 C50 C55 120.4(6) . . ?
C52 C51 C50 121.1(6) . . ?
C51 C52 C53 120.0(6) . . ?
C51 C52 C56 119.0(8) . . ?
C53 C52 C56 121.1(7) . . ?
C52 C53 C54 121.1(6) . . ?
C49 C54 C53 117.5(6) . . ?
C49 C54 C57 122.8(5) . . ?
C53 C54 C57 119.7(5) . . ?
O1 Ni1 C1 166.8(3) . . ?
O1 Ni1 C2 133.0(3) . . ?
O1 Ni1 C3 103.7(3) . . ?
O1 Ni1 C4 103.4(3) . . ?
O1 Ni1 C5 132.2(3) . . ?
C1 Ni1 C2 39.3(3) . . ?
C1 Ni1 C3 64.0(3) . . ?
C1 Ni1 C4 64.2(3) . . ?
C1 Ni1 C5 39.5(4) . . ?
C2 Ni1 C3 37.8(3) . . ?
C2 Ni1 C4 64.6(4) . . ?
C2 Ni1 C5 65.5(3) . . ?
C3 Ni1 C4 38.7(3) . . ?
C3 Ni1 C5 63.7(3) . . ?
C5 Ni1 C4 37.1(3) . . ?
C6 Ni1 O1 93.72(19) . . ?
C6 Ni1 C1 99.3(2) . . ?
C6 Ni1 C2 121.4(3) . . ?
C6 Ni1 C3 159.2(3) . . ?
C6 Ni1 C4 147.0(3) . . ?
C6 Ni1 C5 112.1(2) . . ?
N3 O1 Ni1 120.7(4) . . ?
C6 N1 C9 123.3(5) . . ?
C8 N1 C6 111.1(5) . . ?
C8 N1 C9 125.6(5) . . ?
C6 N2 C7 111.7(5) . . ?
C6 N2 C19 123.1(4) . . ?
C7 N2 C19 125.2(4) . . ?
O2 N3 O1 117.7(6) . . ?
O2 N3 O3 122.8(6) . . ?
O3 N3 O1 119.4(5) . . ?
C2 C1 Ni1 73.9(4) . . ?
C2 C1 C5 110.6(7) . . ?
C5 C1 Ni1 75.2(5) . . ?
C1 C2 Ni1 66.8(4) . . ?
C3 C2 Ni1 71.7(4) . . ?
C3 C2 C1 105.5(8) . . ?
C2 C3 Ni1 70.5(4) . . ?
C2 C3 C4 109.9(7) . . ?
C4 C3 Ni1 72.2(4) . . ?
C3 C4 Ni1 69.1(4) . . ?
C5 C4 Ni1 70.8(4) . . ?
C5 C4 C3 107.7(8) . . ?
C1 C5 Ni1 65.3(4) . . ?
C4 C5 Ni1 72.2(4) . . ?
C4 C5 C1 106.1(7) . . ?
N1 C6 Ni1 127.6(4) . . ?
N2 C6 Ni1 129.9(4) . . ?
N2 C6 N1 102.5(4) . . ?
C8 C7 N2 104.9(5) . . ?
N1 C8 C7 109.8(6) . . ?
C10 C9 N1 117.8(4) . . ?
C14 C9 N1 120.0(4) . . ?
C14 C9 C10 122.2(5) . . ?
C9 C10 C15 121.1(5) . . ?
C11 C10 C9 116.8(5) . . ?
C11 C10 C15 122.1(5) . . ?
C12 C11 C10 122.9(5) . . ?
C11 C12 C13 118.2(6) . . ?
C11 C12 C16 119.9(6) . . ?
C13 C12 C16 121.9(7) . . ?
C12 C13 C14 122.2(6) . . ?
C9 C14 C13 117.5(5) . . ?
C9 C14 C17 121.3(5) . . ?
C13 C14 C17 121.2(6) . . ?
C20 C19 N2 119.4(5) . . ?
C20 C19 C24 123.3(5) . . ?
C24 C19 N2 117.2(5) . . ?
C19 C20 C21 117.4(5) . . ?
C19 C20 C25 122.6(5) . . ?
C21 C20 C25 120.0(5) . . ?
C22 C21 C20 122.8(6) . . ?
C21 C22 C23 118.1(6) . . ?
C21 C22 C26 121.7(7) . . ?
C23 C22 C26 120.2(6) . . ?
C22 C23 C24 121.9(6) . . ?
C19 C24 C23 116.4(5) . . ?
C19 C24 C27 124.0(5) . . ?
C23 C24 C27 119.6(5) . . ?


_database_code_depnum_ccdc_archive 'CCDC 972870'
