# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nicplw
_database_code_depnum_ccdc_archive 'CCDC 1410033'
_audit_update_record             
;
2015-07-01 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_nottingham_internal_coll_name   NICPLW
_nottingham_internal_coll_number 13771
_nottingham_internal_coll_client CP/JM
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '15.0000, 60.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxcp1
_nottingham_internal_coll_date   03/07/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 04/07/2014
_nottingham_internal_process_user pczcp1
_nottingham_internal_solution_date 05/07/2014
_nottingham_internal_solution_user pczcp1
_nottingham_internal_refinement_date 08/07/2014
_nottingham_internal_refinement_user pczcp1
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 5/3/2015
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 5/3/2015
_refine_special_details          
;
Enhanced rigid bond restraints were applied to the thermal parameters of 
the CH3CN atoms and to the atoms of the tert-butyl group C17-C21. 
One of the two PF6 anions was disordered over two orientations hinging on the 
central P atom. The occpancies of the two conformations were refined competitively 
converging to a ratio of 0.29:0.71. 
Enhanced rigid bond restraints were applied to the thermal parameters of the 
disordered PF6.
;
_audit_creation_date             2015-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H60 Fe N6 Ni S2, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C33 H63 F12 Fe N7 Ni P2 S2'
_chemical_formula_weight         1026.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H63 F11 Fe1 N7 Ni1 P2 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.9779(2)
_cell_length_b                   15.33320(16)
_cell_length_c                   25.33735(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9704.00(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46493
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.2100
_cell_measurement_theta_min      2.8790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.000
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.6628
_exptl_crystal_size_mid          0.1498
_exptl_crystal_size_min          0.0708
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            89937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.334
_diffrn_reflns_theta_min         3.489
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
  2 omega   -7.00   19.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   19.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   26.00  105.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega   27.00  144.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -15.0000 -150.0000 117

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00   98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
  7 omega  -29.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573  -77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
  8 omega   13.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  9 omega  -26.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573  -57.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   57.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
 11 omega   84.00  178.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   73.00  174.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  125.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 13 omega   82.00  174.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
 15 omega  -92.00   -2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
 16 omega   18.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   57.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 17 omega   22.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   37.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 18 omega   13.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   77.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 19 omega   74.00  124.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000   90.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0607248000
_diffrn_orient_matrix_UB_12      0.0153715000
_diffrn_orient_matrix_UB_13      -0.0052706000
_diffrn_orient_matrix_UB_21      -0.0048186000
_diffrn_orient_matrix_UB_22      0.0064625000
_diffrn_orient_matrix_UB_23      0.0604874000
_diffrn_orient_matrix_UB_31      0.0097722000
_diffrn_orient_matrix_UB_32      0.0990576000
_diffrn_orient_matrix_UB_33      -0.0031338000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9206
_reflns_number_total             9779
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9779
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+7.7066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0958
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N7, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C18, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F1, F1A, F2, F2A, F3, F3A, F4, F4A, F5, F5A, F6, F6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.44511(2) 0.10783(2) 0.63156(2) 0.01744(8) Uani 1 1 d . . . . .
Fe1 Fe 0.56168(2) 0.15204(2) 0.63295(2) 0.01710(8) Uani 1 1 d . . . . .
S1 S 0.50545(2) 0.07446(3) 0.68980(2) 0.01917(10) Uani 1 1 d . . . . .
S2 S 0.50851(2) 0.06833(3) 0.57757(2) 0.02026(10) Uani 1 1 d . . . . .
N1 N 0.50293(7) 0.32511(11) 0.62725(6) 0.0250(3) Uani 1 1 d . . . . .
N2 N 0.62215(6) 0.22493(10) 0.72588(6) 0.0250(3) Uani 1 1 d . . . . .
N3 N 0.62556(6) 0.23577(11) 0.54532(6) 0.0277(3) Uani 1 1 d . . . . .
N4 N 0.63754(6) -0.00051(10) 0.64961(6) 0.0234(3) Uani 1 1 d . . . . .
N5 N 0.39806(6) 0.14709(9) 0.69009(6) 0.0199(3) Uani 1 1 d . . . . .
N6 N 0.39941(6) 0.13330(10) 0.56940(6) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.52080(7) 0.25564(13) 0.62960(7) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.59952(7) 0.20012(12) 0.68905(7) 0.0222(4) Uani 1 1 d . . . . .
C3 C 0.60267(7) 0.20181(12) 0.57904(7) 0.0236(4) Uani 1 1 d . . . . .
C4 C 0.60856(7) 0.05610(12) 0.63986(7) 0.0211(4) Uani 1 1 d . . . . .
C5 C 0.49350(8) 0.41958(13) 0.62518(8) 0.0284(4) Uani 1 1 d . . . . .
C6 C 0.45761(9) 0.44438(14) 0.67116(9) 0.0373(5) Uani 1 1 d . . . . .
H6A H 0.4229 0.4154 0.6673 0.056 Uiso 1 1 calc GR . . . .
H6B H 0.4524 0.5077 0.6715 0.056 Uiso 1 1 calc GR . . . .
H6C H 0.4744 0.4260 0.7043 0.056 Uiso 1 1 calc GR . . . .
C7 C 0.46715(12) 0.43997(17) 0.57272(10) 0.0515(7) Uani 1 1 d . . . . .
H7A H 0.4889 0.4160 0.5440 0.077 Uiso 1 1 calc GR . . . .
H7B H 0.4641 0.5033 0.5685 0.077 Uiso 1 1 calc GR . . . .
H7C H 0.4314 0.4138 0.5718 0.077 Uiso 1 1 calc GR . . . .
C8 C 0.54872(10) 0.46225(17) 0.63029(12) 0.0494(7) Uani 1 1 d . . . . .
H8A H 0.5650 0.4451 0.6639 0.074 Uiso 1 1 calc GR . . . .
H8B H 0.5448 0.5258 0.6292 0.074 Uiso 1 1 calc GR . . . .
H8C H 0.5716 0.4431 0.6011 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.65361(8) 0.28381(16) 0.50391(8) 0.0350(5) Uani 1 1 d . . . . .
C10 C 0.61464(10) 0.34852(16) 0.48018(10) 0.0437(6) Uani 1 1 d . . . . .
H10A H 0.5840 0.3171 0.4653 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.6326 0.3817 0.4522 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.6022 0.3886 0.5077 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.70000(13) 0.3307(3) 0.53050(14) 0.0850(13) Uani 1 1 d . . . . .
H11A H 0.6861 0.3695 0.5581 0.127 Uiso 1 1 calc GR . . . .
H11B H 0.7195 0.3652 0.5042 0.127 Uiso 1 1 calc GR . . . .
H11C H 0.7242 0.2878 0.5463 0.127 Uiso 1 1 calc GR . . . .
C12 C 0.67158(15) 0.2181(2) 0.46322(12) 0.0777(11) Uani 1 1 d . . . . .
H12A H 0.6950 0.1749 0.4799 0.117 Uiso 1 1 calc GR . . . .
H12B H 0.6912 0.2481 0.4350 0.117 Uiso 1 1 calc GR . . . .
H12C H 0.6402 0.1887 0.4483 0.117 Uiso 1 1 calc GR . . . .
C13 C 0.65266(8) 0.25500(14) 0.77126(8) 0.0291(4) Uani 1 1 d . . . . .
C14 C 0.62751(14) 0.33840(19) 0.79010(14) 0.0696(10) Uani 1 1 d . . . . .
H14A H 0.6304 0.3828 0.7624 0.104 Uiso 1 1 calc GR . . . .
H14B H 0.6460 0.3586 0.8219 0.104 Uiso 1 1 calc GR . . . .
H14C H 0.5897 0.3281 0.7982 0.104 Uiso 1 1 calc GR . . . .
C15 C 0.71006(11) 0.2638(3) 0.75348(14) 0.0794(12) Uani 1 1 d . . . . .
H15A H 0.7231 0.2073 0.7408 0.119 Uiso 1 1 calc GR . . . .
H15B H 0.7322 0.2832 0.7832 0.119 Uiso 1 1 calc GR . . . .
H15C H 0.7122 0.3068 0.7249 0.119 Uiso 1 1 calc GR . . . .
C16 C 0.64867(15) 0.1858(2) 0.81359(11) 0.0687(9) Uani 1 1 d . . . . .
H16A H 0.6112 0.1790 0.8243 0.103 Uiso 1 1 calc GR . . . .
H16B H 0.6701 0.2033 0.8442 0.103 Uiso 1 1 calc GR . . . .
H16C H 0.6621 0.1303 0.7998 0.103 Uiso 1 1 calc GR . . . .
C17 C 0.67371(8) -0.06435(13) 0.67284(7) 0.0262(4) Uani 1 1 d . U . . .
C18 C 0.71385(11) -0.01422(18) 0.70501(13) 0.0588(8) Uani 1 1 d . U . . .
H18A H 0.7328 0.0271 0.6822 0.088 Uiso 1 1 calc GR . . . .
H18B H 0.7396 -0.0548 0.7208 0.088 Uiso 1 1 calc GR . . . .
H18C H 0.6953 0.0178 0.7331 0.088 Uiso 1 1 calc GR . . . .
C19 C 0.69927(18) -0.1147(3) 0.62840(12) 0.0903(15) Uani 1 1 d . U . . .
H19A H 0.6717 -0.1478 0.6095 0.136 Uiso 1 1 calc GR . . . .
H19B H 0.7260 -0.1549 0.6428 0.136 Uiso 1 1 calc GR . . . .
H19C H 0.7167 -0.0740 0.6040 0.136 Uiso 1 1 calc GR . . . .
C20 C 0.64089(12) -0.1234(2) 0.70770(13) 0.0667(9) Uani 1 1 d . U . . .
H20A H 0.6233 -0.0886 0.7352 0.100 Uiso 1 1 calc GR . . . .
H20B H 0.6643 -0.1668 0.7242 0.100 Uiso 1 1 calc GR . . . .
H20C H 0.6137 -0.1531 0.6864 0.100 Uiso 1 1 calc GR . . . .
C21 C 0.48032(7) 0.13770(13) 0.74550(7) 0.0240(4) Uani 1 1 d . . . . .
H21A H 0.4685 0.0978 0.7739 0.029 Uiso 1 1 calc R . . . .
H21B H 0.5093 0.1750 0.7597 0.029 Uiso 1 1 calc R . . . .
C22 C 0.43391(7) 0.19410(12) 0.72817(7) 0.0221(4) Uani 1 1 d . . . . .
H22A H 0.4129 0.2117 0.7595 0.027 Uiso 1 1 calc R . . . .
H22B H 0.4479 0.2477 0.7112 0.027 Uiso 1 1 calc R . . . .
C23 C 0.37476(8) 0.06637(12) 0.71474(8) 0.0265(4) Uani 1 1 d . . . . .
H23A H 0.4042 0.0245 0.7211 0.032 Uiso 1 1 calc R . . . .
H23B H 0.3501 0.0392 0.6889 0.032 Uiso 1 1 calc R . . . .
C24 C 0.34448(10) 0.07936(16) 0.76644(9) 0.0426(6) Uani 1 1 d . . . . .
H24A H 0.3685 0.1051 0.7927 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.3315 0.0229 0.7793 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.3140 0.1184 0.7605 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.35463(7) 0.20921(13) 0.67530(7) 0.0256(4) Uani 1 1 d . . . . .
H25A H 0.3708 0.2670 0.6681 0.031 Uiso 1 1 calc R . . . .
H25B H 0.3301 0.2159 0.7057 0.031 Uiso 1 1 calc R . . . .
C26 C 0.32249(8) 0.18119(15) 0.62761(8) 0.0288(4) Uani 1 1 d . . . . .
H26A H 0.3128 0.1188 0.6312 0.035 Uiso 1 1 calc R . . . .
H26B H 0.2889 0.2154 0.6261 0.035 Uiso 1 1 calc R . . . .
C27 C 0.35359(8) 0.19437(14) 0.57699(8) 0.0285(4) Uani 1 1 d . . . . .
H27A H 0.3287 0.1878 0.5468 0.034 Uiso 1 1 calc R . . . .
H27B H 0.3674 0.2549 0.5763 0.034 Uiso 1 1 calc R . . . .
C28 C 0.37948(8) 0.04528(13) 0.55085(8) 0.0303(4) Uani 1 1 d . . . . .
H28A H 0.3529 0.0237 0.5767 0.036 Uiso 1 1 calc R . . . .
H28B H 0.4100 0.0041 0.5512 0.036 Uiso 1 1 calc R . . . .
C29 C 0.35403(10) 0.04306(17) 0.49612(9) 0.0414(5) Uani 1 1 d . . . . .
H29A H 0.3224 0.0808 0.4957 0.062 Uiso 1 1 calc GR . . . .
H29B H 0.3434 -0.0169 0.4876 0.062 Uiso 1 1 calc GR . . . .
H29C H 0.3799 0.0638 0.4699 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.43557(7) 0.17580(13) 0.52977(7) 0.0249(4) Uani 1 1 d . . . . .
H30A H 0.4471 0.2333 0.5434 0.030 Uiso 1 1 calc R . . . .
H30B H 0.4154 0.1858 0.4967 0.030 Uiso 1 1 calc R . . . .
C31 C 0.48440(8) 0.12150(14) 0.51780(7) 0.0267(4) Uani 1 1 d . . . . .
H31A H 0.5129 0.1592 0.5031 0.032 Uiso 1 1 calc R . . . .
H31B H 0.4754 0.0768 0.4910 0.032 Uiso 1 1 calc R . . . .
P1 P 0.72000(2) 0.54749(4) 0.38157(2) 0.03243(13) Uani 1 1 d . U . . .
F1 F 0.66637(16) 0.4962(3) 0.37970(19) 0.0991(14) Uani 0.711(9) 1 d . U P A 1
F1A F 0.6603(3) 0.5358(9) 0.4070(6) 0.097(4) Uani 0.289(9) 1 d . U P A 2
F2 F 0.7446(2) 0.4931(4) 0.4294(2) 0.0890(19) Uani 0.711(9) 1 d . U P A 1
F2A F 0.7313(5) 0.4714(7) 0.4201(4) 0.064(3) Uani 0.289(9) 1 d . U P A 2
F3 F 0.74396(17) 0.4852(3) 0.33521(11) 0.0649(11) Uani 0.711(9) 1 d . U P A 1
F3A F 0.7213(6) 0.4673(6) 0.3504(6) 0.090(3) Uani 0.289(9) 1 d . U P A 2
F4 F 0.7731(3) 0.5992(6) 0.3793(2) 0.136(2) Uani 0.711(9) 1 d . U P A 1
F4A F 0.7808(3) 0.5650(6) 0.3741(4) 0.052(2) Uani 0.289(9) 1 d . U P A 2
F5 F 0.6940(3) 0.6030(5) 0.3362(3) 0.0740(18) Uani 0.711(9) 1 d . U P A 1
F5A F 0.7107(7) 0.6172(8) 0.3368(7) 0.059(3) Uani 0.289(9) 1 d . U P A 2
F6 F 0.6962(3) 0.6096(3) 0.42357(18) 0.0848(16) Uani 0.711(9) 1 d . U P A 1
F6A F 0.7195(4) 0.6311(8) 0.4227(5) 0.065(3) Uani 0.289(9) 1 d . U P A 2
P2 P 0.51910(2) 0.74412(3) 0.61507(2) 0.02940(12) Uani 1 1 d . . . . .
F7 F 0.56967(5) 0.69039(10) 0.63728(5) 0.0409(3) Uani 1 1 d . . . . .
F8 F 0.51235(5) 0.78925(9) 0.67150(5) 0.0384(3) Uani 1 1 d . . . . .
F9 F 0.48052(6) 0.66583(9) 0.63323(5) 0.0403(3) Uani 1 1 d . . . . .
F10 F 0.52624(6) 0.69770(9) 0.55859(5) 0.0423(3) Uani 1 1 d . . . . .
F11 F 0.55817(6) 0.82092(10) 0.59668(5) 0.0445(3) Uani 1 1 d . . . . .
F12 F 0.46873(6) 0.79640(9) 0.59297(5) 0.0455(3) Uani 1 1 d . . . . .
N7 N 0.7337(3) 0.6457(5) 0.6107(3) 0.204(3) Uani 1 1 d . U . . .
C32 C 0.65530(18) 0.6197(3) 0.54400(17) 0.1042(15) Uani 1 1 d . U . . .
H32A H 0.6379 0.5634 0.5503 0.156 Uiso 1 1 calc GR . . . .
H32B H 0.6690 0.6215 0.5078 0.156 Uiso 1 1 calc GR . . . .
H32C H 0.6293 0.6668 0.5491 0.156 Uiso 1 1 calc GR . . . .
C33 C 0.6988(2) 0.6305(4) 0.5803(3) 0.132(2) Uani 1 1 d . 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
Ni1 Fe1 2.9896(4) . ?
Ni1 S1 2.1704(5) . ?
Ni1 S2 2.1784(5) . ?
Ni1 N5 1.9857(15) . ?
Ni1 N6 1.9840(15) . ?
Fe1 S1 2.3371(5) . ?
Fe1 S2 2.3195(5) . ?
Fe1 C1 1.8904(19) . ?
Fe1 C2 1.8594(19) . ?
Fe1 C3 1.8698(19) . ?
Fe1 C4 1.8884(19) . ?
S1 C21 1.8238(18) . ?
S2 C31 1.8224(19) . ?
N1 C1 1.156(3) . ?
N1 C5 1.468(3) . ?
N2 C2 1.155(2) . ?
N2 C13 1.455(2) . ?
N3 C3 1.152(2) . ?
N3 C9 1.461(2) . ?
N4 C4 1.157(2) . ?
N4 C17 1.456(2) . ?
N5 C22 1.501(2) . ?
N5 C23 1.503(2) . ?
N5 C25 1.492(2) . ?
N6 C27 1.491(2) . ?
N6 C28 1.513(2) . ?
N6 C30 1.500(2) . ?
C5 C6 1.518(3) . ?
C5 C7 1.516(3) . ?
C5 C8 1.532(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.514(3) . ?
C9 C11 1.521(4) . ?
C9 C12 1.510(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.503(3) . ?
C13 C15 1.509(3) . ?
C13 C16 1.512(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.504(3) . ?
C17 C19 1.507(3) . ?
C17 C20 1.507(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.512(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.526(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.513(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.526(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.508(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
P1 F1 1.554(3) . ?
P1 F1A 1.634(8) . ?
P1 F2 1.594(5) . ?
P1 F2A 1.548(9) . ?
P1 F3 1.628(3) . ?
P1 F3A 1.461(9) . ?
P1 F4 1.546(5) . ?
P1 F4A 1.553(8) . ?
P1 F5 1.571(6) . ?
P1 F5A 1.576(13) . ?
P1 F6 1.547(4) . ?
P1 F6A 1.652(11) . ?
P2 F7 1.6098(14) . ?
P2 F8 1.5976(13) . ?
P2 F9 1.6068(13) . ?
P2 F10 1.6082(13) . ?
P2 F11 1.5988(13) . ?
P2 F12 1.5933(14) . ?
N7 C33 1.188(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.433(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
S1 Ni1 Fe1 50.889(13) . . ?
S1 Ni1 S2 81.758(19) . . ?
S2 Ni1 Fe1 50.397(13) . . ?
N5 Ni1 Fe1 119.92(4) . . ?
N5 Ni1 S1 88.55(5) . . ?
N5 Ni1 S2 169.58(5) . . ?
N6 Ni1 Fe1 121.67(5) . . ?
N6 Ni1 S1 170.29(5) . . ?
N6 Ni1 S2 88.54(5) . . ?
N6 Ni1 N5 101.11(7) . . ?
S1 Fe1 Ni1 46.101(12) . . ?
S2 Fe1 Ni1 46.353(13) . . ?
S2 Fe1 S1 75.351(17) . . ?
C1 Fe1 Ni1 70.37(6) . . ?
C1 Fe1 S1 97.52(6) . . ?
C1 Fe1 S2 97.39(6) . . ?
C2 Fe1 Ni1 126.44(6) . . ?
C2 Fe1 S1 92.08(6) . . ?
C2 Fe1 S2 166.64(6) . . ?
C2 Fe1 C1 88.61(8) . . ?
C2 Fe1 C3 96.79(8) . . ?
C2 Fe1 C4 85.57(8) . . ?
C3 Fe1 Ni1 128.11(6) . . ?
C3 Fe1 S1 170.74(6) . . ?
C3 Fe1 S2 95.59(6) . . ?
C3 Fe1 C1 85.41(8) . . ?
C3 Fe1 C4 92.65(8) . . ?
C4 Fe1 Ni1 115.36(6) . . ?
C4 Fe1 S1 85.35(6) . . ?
C4 Fe1 S2 88.86(6) . . ?
C4 Fe1 C1 173.60(8) . . ?
Ni1 S1 Fe1 83.010(17) . . ?
C21 S1 Ni1 99.31(6) . . ?
C21 S1 Fe1 114.40(7) . . ?
Ni1 S2 Fe1 83.250(17) . . ?
C31 S2 Ni1 99.05(6) . . ?
C31 S2 Fe1 116.38(7) . . ?
C1 N1 C5 166.5(2) . . ?
C2 N2 C13 177.67(19) . . ?
C3 N3 C9 176.6(2) . . ?
C4 N4 C17 168.18(18) . . ?
C22 N5 Ni1 105.82(10) . . ?
C22 N5 C23 111.07(14) . . ?
C23 N5 Ni1 106.85(11) . . ?
C25 N5 Ni1 115.88(11) . . ?
C25 N5 C22 106.78(14) . . ?
C25 N5 C23 110.40(14) . . ?
C27 N6 Ni1 117.58(11) . . ?
C27 N6 C28 110.34(15) . . ?
C27 N6 C30 106.01(14) . . ?
C28 N6 Ni1 105.08(11) . . ?
C30 N6 Ni1 105.70(11) . . ?
C30 N6 C28 112.19(15) . . ?
N1 C1 Fe1 170.01(17) . . ?
N2 C2 Fe1 175.29(17) . . ?
N3 C3 Fe1 176.08(17) . . ?
N4 C4 Fe1 172.87(16) . . ?
N1 C5 C6 108.32(17) . . ?
N1 C5 C7 107.72(18) . . ?
N1 C5 C8 105.90(18) . . ?
C6 C5 C8 111.09(19) . . ?
C7 C5 C6 111.4(2) . . ?
C7 C5 C8 112.1(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 107.90(17) . . ?
N3 C9 C11 106.60(19) . . ?
N3 C9 C12 107.3(2) . . ?
C10 C9 C11 110.8(2) . . ?
C12 C9 C10 110.9(2) . . ?
C12 C9 C11 113.0(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 107.57(18) . . ?
N2 C13 C15 106.88(18) . . ?
N2 C13 C16 107.68(19) . . ?
C14 C13 C15 114.6(3) . . ?
C14 C13 C16 110.1(2) . . ?
C15 C13 C16 109.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 106.80(17) . . ?
N4 C17 C19 107.77(17) . . ?
N4 C17 C20 107.64(18) . . ?
C18 C17 C19 112.6(3) . . ?
C18 C17 C20 110.6(2) . . ?
C19 C17 C20 111.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C21 H21A 109.6 . . ?
S1 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 S1 110.08(12) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
N5 C22 C21 111.69(15) . . ?
N5 C22 H22A 109.3 . . ?
N5 C22 H22B 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N5 C23 H23A 108.2 . . ?
N5 C23 H23B 108.2 . . ?
N5 C23 C24 116.17(17) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 108.8 . . ?
N5 C25 H25B 108.8 . . ?
N5 C25 C26 113.90(16) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.51(17) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
N6 C27 C26 114.80(16) . . ?
N6 C27 H27A 108.6 . . ?
N6 C27 H27B 108.6 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
N6 C28 H28A 108.3 . . ?
N6 C28 H28B 108.3 . . ?
N6 C28 C29 116.05(18) . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.1 . . ?
N6 C30 H30B 109.1 . . ?
N6 C30 C31 112.46(16) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
S2 C31 H31A 109.6 . . ?
S2 C31 H31B 109.6 . . ?
C30 C31 S2 110.32(13) . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
F1 P1 F2 95.2(3) . . ?
F1 P1 F3 89.9(2) . . ?
F1 P1 F5 84.0(3) . . ?
F1A P1 F6A 80.2(6) . . ?
F2 P1 F3 95.7(3) . . ?
F2A P1 F1A 80.5(5) . . ?
F2A P1 F4A 91.6(5) . . ?
F2A P1 F5A 173.0(7) . . ?
F2A P1 F6A 100.8(7) . . ?
F3A P1 F1A 98.1(6) . . ?
F3A P1 F2A 72.7(8) . . ?
F3A P1 F4A 93.4(6) . . ?
F3A P1 F5A 100.7(8) . . ?
F3A P1 F6A 173.5(6) . . ?
F4 P1 F1 176.1(3) . . ?
F4 P1 F2 88.0(3) . . ?
F4 P1 F3 87.7(3) . . ?
F4 P1 F5 92.9(4) . . ?
F4 P1 F6 92.3(3) . . ?
F4A P1 F1A 163.5(6) . . ?
F4A P1 F5A 86.5(7) . . ?
F4A P1 F6A 87.1(5) . . ?
F5 P1 F2 177.5(4) . . ?
F5 P1 F3 86.7(3) . . ?
F5A P1 F1A 103.0(7) . . ?
F5A P1 F6A 85.8(7) . . ?
F6 P1 F1 90.0(2) . . ?
F6 P1 F2 87.0(3) . . ?
F6 P1 F3 177.3(2) . . ?
F6 P1 F5 90.6(4) . . ?
F8 P2 F7 89.52(7) . . ?
F8 P2 F9 90.22(7) . . ?
F8 P2 F10 179.31(8) . . ?
F8 P2 F11 90.36(7) . . ?
F9 P2 F7 89.31(8) . . ?
F9 P2 F10 89.47(7) . . ?
F10 P2 F7 89.86(7) . . ?
F11 P2 F7 89.99(8) . . ?
F11 P2 F9 179.09(9) . . ?
F11 P2 F10 89.94(7) . . ?
F12 P2 F7 179.42(9) . . ?
F12 P2 F8 90.76(8) . . ?
F12 P2 F9 90.17(8) . . ?
F12 P2 F10 89.86(8) . . ?
F12 P2 F11 90.52(8) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
N7 C33 C32 175.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C21 C22 -6.68(14) . . . . ?
Ni1 S2 C31 C30 5.01(14) . . . . ?
Ni1 N5 C22 C21 -55.13(16) . . . . ?
Ni1 N5 C23 C24 170.19(15) . . . . ?
Ni1 N5 C25 C26 48.47(19) . . . . ?
Ni1 N6 C27 C26 -42.0(2) . . . . ?
Ni1 N6 C28 C29 -166.22(16) . . . . ?
Ni1 N6 C30 C31 54.40(17) . . . . ?
Fe1 S1 C21 C22 79.82(13) . . . . ?
Fe1 S2 C31 C30 -81.90(14) . . . . ?
S1 C21 C22 N5 39.39(18) . . . . ?
N5 C25 C26 C27 -74.8(2) . . . . ?
N6 C30 C31 S2 -37.82(19) . . . . ?
C1 N1 C5 C6 -120.8(8) . . . . ?
C1 N1 C5 C7 118.6(8) . . . . ?
C1 N1 C5 C8 -1.5(9) . . . . ?
C4 N4 C17 C18 -47.1(9) . . . . ?
C4 N4 C17 C19 -168.3(9) . . . . ?
C4 N4 C17 C20 71.7(9) . . . . ?
C22 N5 C23 C24 55.2(2) . . . . ?
C22 N5 C25 C26 166.03(15) . . . . ?
C23 N5 C22 C21 60.46(19) . . . . ?
C23 N5 C25 C26 -73.1(2) . . . . ?
C25 N5 C22 C21 -179.13(15) . . . . ?
C25 N5 C23 C24 -63.0(2) . . . . ?
C25 C26 C27 N6 70.7(2) . . . . ?
C27 N6 C28 C29 66.1(2) . . . . ?
C27 N6 C30 C31 179.91(15) . . . . ?
C28 N6 C27 C26 78.4(2) . . . . ?
C28 N6 C30 C31 -59.6(2) . . . . ?
C30 N6 C27 C26 -159.86(16) . . . . ?
C30 N6 C28 C29 -51.9(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
16 0 -2 0.0649 16.0000 -0.0001 -2.0001 -0.9611 -0.1981 0.1626
-16 0 2 0.0849 -16.0000 0.0001 2.0001 0.9611 0.1981 -0.1626
-10 8 1 0.2144 -9.9996 8.0000 1.0002 0.7249 0.1604 0.6916
9 8 -1 0.2150 9.0004 8.0000 -1.0000 -0.4183 -0.0522 0.8835
1 10 -1 0.2456 1.0005 10.0000 -0.9999 0.0982 -0.0007 1.0035
2 9 -8 0.2096 2.0004 9.0000 -7.9999 0.0590 -0.4354 0.9361
-2 0 -16 0.0393 -2.0000 -0.0000 -16.0000 0.2058 -0.9582 0.0306
-2 -10 1 0.3988 -2.0005 -10.0000 0.9999 -0.0375 0.0055 -1.0133
2 0 16 0.0315 2.0000 0.0000 16.0000 -0.2058 0.9582 -0.0306

_olex2_submission_special_instructions 'No special instructions were received'

