# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_anilinium_trans-syn-trans-dicyclohexano18crown-6_Ni_dmit_2
_database_code_depnum_ccdc_archive 'CCDC 1473486'
_audit_update_record             
;
2016-04-16 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

#==============================================================================
_chemical_name_systematic        
' (anilinium)(trasn-syn-trans-dicyclohexano[18]crown-6)[Ni(dmit)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H44 N Ni O6 S10'
_chemical_formula_weight         917.99

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'
S S 0.1246 0.1234 '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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0251(4)
_cell_length_b                   10.0806(6)
_cell_length_c                   12.6959(7)
_cell_angle_alpha                89.8210(17)
_cell_angle_beta                 81.4586(15)
_cell_angle_gamma                79.9673(16)
_cell_volume                     999.88(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173

_cell_measurement_reflns_used    8670

_cell_measurement_theta_min      3.02

_cell_measurement_theta_max      27.41


_exptl_crystal_description       platelet

_exptl_crystal_colour            black

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             479
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.050
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.7195

_exptl_absorpt_correction_T_max  1.0000

_exptl_absorpt_process_details   
;Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation,
Tokyo, Japan.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'

_diffrn_measurement_method       ω

_diffrn_detector_area_resol_mean 10.000

_diffrn_reflns_number            9776
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4494
_reflns_number_gt                4083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SIR 2004'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+0.2132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4494
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S1 S -0.07736(7) 0.05144(6) -0.15344(4) 0.04169(14) Uani 1 1 d . . . . .
C1 C -0.0317(2) 0.2115(2) -0.17069(16) 0.0379(4) Uani 1 1 d . . . . .
S2 S -0.05339(7) 0.30042(6) -0.28825(4) 0.04605(15) Uani 1 1 d . . . . .
C2 C 0.0213(3) 0.4435(2) -0.25234(18) 0.0429(5) Uani 1 1 d . . . . .
S3 S 0.03645(8) 0.57312(7) -0.32966(6) 0.05543(18) Uani 1 1 d . . . . .
S4 S 0.07974(7) 0.43392(6) -0.12545(5) 0.04307(15) Uani 1 1 d . . . . .
C3 C 0.0321(2) 0.2739(2) -0.09472(16) 0.0365(4) Uani 1 1 d . . . . .
S5 S 0.06833(6) 0.19600(5) 0.02278(4) 0.03861(14) Uani 1 1 d . . . . .
Ni1 Ni 0.0000 0.0000 0.0000 0.03373(12) Uani 1 2 d S . P . .
C4 C 0.3659(2) 0.34084(17) 0.46831(13) 0.0307(4) Uani 1 1 d . . . . .
H1 H 0.2525 0.3129 0.4823 0.037 Uiso 1 1 calc R U . . .
H2 H 0.3507 0.4329 0.4397 0.037 Uiso 1 1 calc R U . . .
O1 O 0.47928(17) 0.24953(12) 0.39291(9) 0.0301(3) Uani 1 1 d . . . . .
C5 C 0.4401(2) 0.26424(16) 0.28604(12) 0.0246(3) Uani 1 1 d . . . . .
H3 H 0.3155 0.2630 0.2874 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4811(3) 0.39584(18) 0.23726(14) 0.0337(4) Uani 1 1 d . . . . .
H4 H 0.4097 0.4731 0.2796 0.040 Uiso 1 1 calc R U . . .
H5 H 0.6027 0.4004 0.2396 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4474(3) 0.40541(19) 0.12223(15) 0.0412(5) Uani 1 1 d . . . . .
H6 H 0.3243 0.4064 0.1201 0.049 Uiso 1 1 calc R U . . .
H7 H 0.4767 0.4904 0.0918 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5540(3) 0.2861(2) 0.05606(14) 0.0381(4) Uani 1 1 d . . . . .
H8 H 0.5270 0.2912 -0.0176 0.046 Uiso 1 1 calc R U . . .
H9 H 0.6771 0.2899 0.0529 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5180(2) 0.15348(17) 0.10396(13) 0.0287(3) Uani 1 1 d . . . . .
H10 H 0.5952 0.0779 0.0626 0.034 Uiso 1 1 calc R U . . .
H11 H 0.3988 0.1447 0.0981 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5433(2) 0.14320(16) 0.22089(12) 0.0234(3) Uani 1 1 d . . . . .
H12 H 0.6674 0.1386 0.2257 0.028 Uiso 1 1 calc R U . . .
O2 O 0.48672(16) 0.02663(11) 0.27024(9) 0.0277(3) Uani 1 1 d . . . . .
C11 C 0.5624(3) -0.09632(17) 0.21431(14) 0.0320(4) Uani 1 1 d . . . . .
H13 H 0.6887 -0.1055 0.2034 0.038 Uiso 1 1 calc R U . . .
H14 H 0.5245 -0.0970 0.1436 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5087(2) -0.21111(17) 0.27859(14) 0.0307(4) Uani 1 1 d . . . . .
H15 H 0.3823 -0.1969 0.2955 0.037 Uiso 1 1 calc R U . . .
H16 H 0.5478 -0.2966 0.2369 0.037 Uiso 1 1 calc R U . . .
O3 O 0.58134(16) -0.21919(11) 0.37465(9) 0.0285(3) Uani 1 1 d . . . . .
C13 C 0.5580(2) -0.33938(17) 0.43030(14) 0.0305(4) Uani 1 1 d . . . . .
H17 H 0.6144 -0.4192 0.3851 0.037 Uiso 1 1 calc R U . . .
H18 H 0.4344 -0.3430 0.4470 0.037 Uiso 1 1 calc R U . . .
N1 N 0.3654(3) -0.0005(3) 0.5030(2) 0.0226(5) Uani 0.5 1 d . . P . .
H1A H 0.4215 0.0087 0.4363 0.034 Uiso 0.5 1 calc R U P . .
H1B H 0.4138 -0.0786 0.5308 0.034 Uiso 0.5 1 calc R U P . .
H1C H 0.3731 0.0704 0.5451 0.034 Uiso 0.5 1 calc R U P . .
C14 C 0.0898(3) 0.0675(2) 0.42250(18) 0.0474(5) Uani 1 1 d . . . . .
H19 H 0.1515 0.1134 0.3688 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1741(2) -0.0039(2) 0.49728(17) 0.0386(4) Uani 1 1 d . . . . .
C16 C 0.0861(3) -0.0729(2) 0.57505(19) 0.0467(5) Uani 1 1 d . . . . .
H20 H 0.1444 -0.1233 0.6261 0.056 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
S1 C1 1.722(2) . ?
S1 Ni1 2.1657(5) . ?
C1 C3 1.360(3) . ?
C1 S2 1.754(2) . ?
S2 C2 1.742(3) . ?
C2 S3 1.642(2) . ?
C2 S4 1.741(2) . ?
S4 C3 1.751(2) . ?
C3 S5 1.723(2) . ?
S5 Ni1 2.1717(5) . ?
Ni1 S1 2.1657(5) 2 ?
Ni1 S5 2.1716(5) 2 ?
C4 O1 1.430(2) . ?
C4 C13 1.504(2) 2_656 ?
C4 H1 0.9900 . ?
C4 H2 0.9900 . ?
O1 C5 1.4390(19) . ?
C5 C10 1.520(2) . ?
C5 C6 1.529(2) . ?
C5 H3 1.0000 . ?
C6 C7 1.524(3) . ?
C6 H4 0.9900 . ?
C6 H5 0.9900 . ?
C7 C8 1.523(3) . ?
C7 H6 0.9900 . ?
C7 H7 0.9900 . ?
C8 C9 1.522(2) . ?
C8 H8 0.9900 . ?
C8 H9 0.9900 . ?
C9 C10 1.529(2) . ?
C9 H10 0.9900 . ?
C9 H11 0.9900 . ?
C10 O2 1.4411(18) . ?
C10 H12 1.0000 . ?
O2 C11 1.423(2) . ?
C11 C12 1.501(2) . ?
C11 H13 0.9900 . ?
C11 H14 0.9900 . ?
C12 O3 1.424(2) . ?
C12 H15 0.9900 . ?
C12 H16 0.9900 . ?
O3 C13 1.4272(19) . ?
C13 C4 1.504(2) 2_656 ?
C13 H17 0.9900 . ?
C13 H18 0.9900 . ?
N1 C15 1.554(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C14 C15 1.376(3) . ?
C14 C16 1.398(3) 2_556 ?
C14 H19 0.9500 . ?
C15 C16 1.385(3) . ?
C16 C14 1.398(3) 2_556 ?
C16 H20 0.9500 . ?

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
C1 S1 Ni1 102.35(7) . . ?
C3 C1 S1 121.28(17) . . ?
C3 C1 S2 115.91(17) . . ?
S1 C1 S2 122.73(12) . . ?
C2 S2 C1 97.66(10) . . ?
S3 C2 S4 123.52(15) . . ?
S3 C2 S2 123.88(14) . . ?
S4 C2 S2 112.60(13) . . ?
C2 S4 C3 97.68(11) . . ?
C1 C3 S5 121.09(17) . . ?
C1 C3 S4 116.14(17) . . ?
S5 C3 S4 122.75(12) . . ?
C3 S5 Ni1 102.25(7) . . ?
S1 Ni1 S1 180.0 2 . ?
S1 Ni1 S5 92.929(19) 2 2 ?
S1 Ni1 S5 87.070(19) . 2 ?
S1 Ni1 S5 87.071(19) 2 . ?
S1 Ni1 S5 92.930(19) . . ?
S5 Ni1 S5 180.0 2 . ?
O1 C4 C13 108.43(15) . 2_656 ?
O1 C4 H1 110.0 . . ?
C13 C4 H1 110.0 2_656 . ?
O1 C4 H2 110.0 . . ?
C13 C4 H2 110.0 2_656 . ?
H1 C4 H2 108.4 . . ?
C4 O1 C5 113.33(13) . . ?
O1 C5 C10 107.17(13) . . ?
O1 C5 C6 112.06(14) . . ?
C10 C5 C6 110.93(13) . . ?
O1 C5 H3 108.9 . . ?
C10 C5 H3 108.9 . . ?
C6 C5 H3 108.9 . . ?
C7 C6 C5 110.96(15) . . ?
C7 C6 H4 109.4 . . ?
C5 C6 H4 109.4 . . ?
C7 C6 H5 109.4 . . ?
C5 C6 H5 109.4 . . ?
H4 C6 H5 108.0 . . ?
C8 C7 C6 110.25(16) . . ?
C8 C7 H6 109.6 . . ?
C6 C7 H6 109.6 . . ?
C8 C7 H7 109.6 . . ?
C6 C7 H7 109.6 . . ?
H6 C7 H7 108.1 . . ?
C9 C8 C7 110.86(15) . . ?
C9 C8 H8 109.5 . . ?
C7 C8 H8 109.5 . . ?
C9 C8 H9 109.5 . . ?
C7 C8 H9 109.5 . . ?
H8 C8 H9 108.1 . . ?
C8 C9 C10 112.45(14) . . ?
C8 C9 H10 109.1 . . ?
C10 C9 H10 109.1 . . ?
C8 C9 H11 109.1 . . ?
C10 C9 H11 109.1 . . ?
H10 C9 H11 107.8 . . ?
O2 C10 C5 105.90(12) . . ?
O2 C10 C9 112.40(13) . . ?
C5 C10 C9 111.17(14) . . ?
O2 C10 H12 109.1 . . ?
C5 C10 H12 109.1 . . ?
C9 C10 H12 109.1 . . ?
C11 O2 C10 113.39(12) . . ?
O2 C11 C12 108.61(14) . . ?
O2 C11 H13 110.0 . . ?
C12 C11 H13 110.0 . . ?
O2 C11 H14 110.0 . . ?
C12 C11 H14 110.0 . . ?
H13 C11 H14 108.3 . . ?
O3 C12 C11 109.54(14) . . ?
O3 C12 H15 109.8 . . ?
C11 C12 H15 109.8 . . ?
O3 C12 H16 109.8 . . ?
C11 C12 H16 109.8 . . ?
H15 C12 H16 108.2 . . ?
C12 O3 C13 111.75(13) . . ?
O3 C13 C4 109.25(14) . 2_656 ?
O3 C13 H17 109.8 . . ?
C4 C13 H17 109.8 2_656 . ?
O3 C13 H18 109.8 . . ?
C4 C13 H18 109.8 2_656 . ?
H17 C13 H18 108.3 . . ?
C15 N1 H1A 109.5 . . ?
C15 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C15 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C15 C14 C16 120.52(18) . 2_556 ?
C15 C14 H19 119.7 . . ?
C16 C14 H19 119.7 2_556 . ?
C14 C15 C16 120.32(19) . . ?
C14 C15 N1 121.54(18) . . ?
C16 C15 N1 118.0(2) . . ?
C15 C16 C14 119.2(2) . 2_556 ?
C15 C16 H20 120.4 . . ?
C14 C16 H20 120.4 2_556 . ?

_refine_diff_density_max         0.850
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.136


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_m-fluoroanilinium_trans-syn-trans-dicyclohexano-18-crown-6_Ni_dmit2
_database_code_depnum_ccdc_archive 'CCDC 1473487'
_audit_update_record             
;
2016-04-16 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H43 F N Ni O6 S10'
_chemical_formula_moiety         'C32 H43 F N Ni O6 S10'
_chemical_formula_weight         935.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.4658(6)
_cell_length_b                   19.0314(10)
_cell_length_c                   24.7402(10)
_cell_angle_alpha                77.941(6)
_cell_angle_beta                 77.593(6)
_cell_angle_gamma                81.569(6)
_cell_volume                     6021.1(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    37363
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.56
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            deep
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.185
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2922.00
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.823

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            59294
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             27358
_reflns_number_gt                15115
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.2437
_refine_ls_number_restraints     346
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         27358
_refine_ls_number_parameters     1452
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0965P)²+14.0081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.055
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.46258(5) 0.50008(3) 0.77751(3) 0.03299(16) Uani 1 2 d . . .
Ni2 Ni 0.84574(5) 0.16796(3) 0.40712(3) 0.03919(17) Uani 1 2 d . . .
Ni3 Ni 1.22071(6) 0.82676(4) 0.04368(3) 0.03252(18) Uani 0.85 2 d . . .
Ni4 Ni 1.1004(4) 0.8461(3) 0.13254(19) 0.0298(9) Uani 0.15 2 d . . .
S5 S 0.50885(10) 0.40190(6) 0.74353(5) 0.0384(3) Uani 1 2 d . . .
S6 S 0.56848(10) 0.56130(7) 0.71274(5) 0.0387(3) Uani 1 2 d . . .
S7 S 0.79719(11) 0.26804(6) 0.43815(6) 0.0405(3) Uani 1 2 d . . .
S8 S 0.41502(10) 0.59811(7) 0.81139(6) 0.0390(3) Uani 1 2 d . . .
S9 S 0.66836(11) 0.36998(7) 0.64269(6) 0.0432(3) Uani 1 2 d . . .
S10 S 0.35061(10) 0.44056(6) 0.83894(6) 0.0380(3) Uani 1 2 d . . .
S11 S 0.73360(12) 0.10979(7) 0.46923(6) 0.0459(3) Uani 1 2 d . . .
S12 S 0.63318(11) 0.30271(7) 0.53638(6) 0.0444(3) Uani 1 2 d . . .
S13 S 0.96029(11) 0.22519(7) 0.34606(6) 0.0436(3) Uani 1 2 d . . .
S14 S 0.89379(11) 0.06761(7) 0.37649(7) 0.0481(3) Uani 1 2 d . . .
S15 S 0.23645(11) 0.63416(7) 0.90332(6) 0.0434(3) Uani 1 2 d . . .
S16 S 1.26759(19) 0.72908(11) 0.00922(10) 0.0357(5) Uani 0.85 2 d . . .
S16B S 1.1408(14) 0.7490(7) 0.0982(6) 0.042(3) Uani 0.15 2 d . . .
S17 S 1.06382(12) 0.03012(8) 0.28185(7) 0.0510(4) Uani 1 2 d . . .
S18 S 0.72135(11) 0.51672(7) 0.61293(6) 0.0442(3) Uani 1 2 d . . .
S19 S 1.1178(2) 0.76518(13) 0.11056(13) 0.0391(5) Uani 0.85 2 d . . .
S20 S 1.1790(2) 0.92438(12) 0.07839(11) 0.0418(5) Uani 0.85 2 d . . .
S21 S 0.57818(12) 0.15654(8) 0.56683(6) 0.0492(3) Uani 1 2 d . . .
S22 S 0.18081(10) 0.48828(7) 0.93015(6) 0.0413(3) Uani 1 2 d . . .
S23 S 1.12154(12) 0.17584(8) 0.25200(6) 0.0495(3) Uani 1 2 d . . .
S24 S 1.0243(2) 0.95696(14) 0.18058(13) 0.0469(6) Uani 0.85 2 d . . .
S24B S 1.0543(9) 0.9432(6) 0.1675(5) 0.033(2) Uani 0.15 2 d . . .
S25 S 1.32947(15) 0.88723(9) -0.01929(9) 0.0389(4) Uani 0.85 2 d . . .
S25B S 1.2019(12) 0.9071(7) 0.0643(5) 0.041(3) Uani 0.15 2 d . . .
S26 S 0.46946(13) 0.26416(9) 0.63627(7) 0.0578(4) Uani 1 2 d . . .
S27 S 1.44736(13) 0.69302(8) -0.08215(7) 0.0373(3) Uani 0.85 2 d . . .
S27B S 1.2915(12) 0.7160(8) -0.0054(5) 0.049(4) Uani 0.15 2 d . . .
S28 S 0.83071(12) 0.40939(9) 0.54268(6) 0.0549(4) Uani 1 2 d . . .
S29 S 0.96891(15) 0.81137(11) 0.21134(8) 0.0467(4) Uani 0.85 2 d . . .
S30 S 0.05958(13) 0.59780(9) 0.99501(6) 0.0555(4) Uani 1 2 d . . .
S31 S 1.50169(12) 0.83975(8) -0.10974(6) 0.0403(3) Uani 0.85 2 d . . .
S31B S 1.3517(10) 0.8611(8) -0.0374(4) 0.057(3) Uani 0.15 2 d . . .
S32 S 1.23208(15) 0.06582(9) 0.18484(7) 0.0643(5) Uani 1 2 d . . .
S33 S 1.62921(13) 0.72945(10) -0.17126(7) 0.0504(4) Uani 0.85 2 d . . .
S33B S 1.4546(12) 0.7460(14) -0.1043(6) 0.132(9) Uani 0.15 2 d . . .
S34 S 0.86128(16) 0.92049(12) 0.28088(8) 0.0642(5) Uani 0.85 2 d . . .
S35 S 0.8727(6) 0.9796(4) 0.2585(3) 0.0303(15) Uani 0.15 2 d . . .
S36 S 0.8207(6) 0.8325(4) 0.2864(3) 0.0317(15) Uani 0.15 2 d . . .
S37 S 0.9921(8) 0.7840(5) 0.1971(4) 0.0368(19) Uani 0.15 2 d . . .
S38 S 0.6899(7) 0.9433(5) 0.3457(3) 0.0415(19) Uani 0.15 2 d . . .
F1A F 0.9719(11) 0.6013(8) 0.1369(6) 0.081(4) Uiso 0.3 2 d . . .
F1B F 0.6994(7) 0.7408(5) 0.2248(4) 0.063(2) Uiso 0.4 2 d . . .
F2A F 1.0633(7) 0.3306(5) 0.4551(3) 0.099(3) Uiso 0.56 2 d . . .
F2B F 1.0228(7) 0.3996(5) 0.4015(4) 0.083(3) Uiso 0.44 2 d . . .
F3 F 0.3633(6) 1.0701(5) 0.0424(4) 0.087(3) Uiso 0.5 2 d . . .
O39 O 0.7468(2) 0.91782(17) 0.13288(13) 0.0345(7) Uani 1 2 d . . .
O40 O 1.1307(2) 0.44499(17) 0.15548(13) 0.0347(7) Uani 1 2 d . . .
O41 O 0.9243(2) 0.41449(16) 0.20373(13) 0.0322(7) Uani 1 2 d . . .
O42 O 1.1825(2) 0.56001(18) 0.19011(14) 0.0350(7) Uani 1 2 d . . .
O43 O 0.5905(2) 0.74888(17) 0.03593(14) 0.0349(7) Uani 1 2 d . . .
O44 O 0.4790(2) 0.78121(18) 0.14499(13) 0.0345(7) Uani 1 2 d . . .
O45 O 0.7977(3) 0.77476(18) -0.01166(13) 0.0366(7) Uani 1 2 d . . .
O46 O 1.2566(2) 0.07894(16) 0.37058(13) 0.0322(7) Uani 1 2 d . . .
O47 O 0.8794(3) 0.55161(18) 0.35072(13) 0.0376(8) Uani 1 2 d . . .
O48 O 1.4086(2) 0.25500(16) 0.46566(14) 0.0343(7) Uani 1 2 d . . .
O49 O 0.8135(2) 0.44340(17) 0.31406(13) 0.0341(7) Uani 1 2 d . . .
O50 O 0.5427(3) 0.89025(19) 0.18188(14) 0.0415(8) Uani 1 2 d . . .
O51 O 1.5107(2) 0.23099(18) 0.35443(15) 0.0383(8) Uani 1 2 d . . .
O52 O 1.4585(3) 0.11609(19) 0.32046(14) 0.0393(8) Uani 1 2 d . . .
O53 O 1.2110(3) 0.21463(18) 0.51716(14) 0.0381(8) Uani 1 2 d . . .
O54 O 1.1505(3) 0.10393(17) 0.48221(14) 0.0374(8) Uani 1 2 d . . .
O55 O 1.0791(2) 0.58729(16) 0.29992(14) 0.0337(7) Uani 1 2 d . . .
O56 O 0.8549(2) 0.88711(18) 0.02364(13) 0.0345(7) Uani 1 2 d . . .
N1A N 0.7125(12) 0.7915(8) 0.1006(5) 0.028(4) Uiso 0.3 2 d . . .
N1B N 0.9660(5) 0.5427(3) 0.2290(3) 0.0129(14) Uiso 0.4 2 d . . .
N2A N 1.0385(5) 0.4598(3) 0.2723(3) 0.0379(16) Uiso 0.56 2 d . . .
N2B N 1.2970(5) 0.2084(3) 0.3951(3) 0.0244(16) Uiso 0.44 2 d . . .
N3 N 0.6313(4) 0.8775(3) 0.0615(2) 0.0305(16) Uiso 0.5 2 d . . .
C13B C 1.372(5) 0.7741(17) -0.052(2) 0.131(9) Uani 0.15 2 d . . .
C15B C 0.9262(16) 0.8494(10) 0.2327(8) 0.026(4) Uani 0.15 2 d . . .
C15C C 1.257(3) 0.8437(11) 0.0231(12) 0.054(7) Uani 0.15 2 d . . .
C16C C 1.233(2) 0.7753(11) 0.0388(10) 0.053(7) Uani 0.15 2 d . . .
C57 C 0.6267(4) 0.4976(3) 0.67169(19) 0.0354(10) Uani 1 2 d . . .
C58 C 1.2590(3) 0.5190(2) 0.15466(19) 0.0294(9) Uani 1 2 d . . .
C59 C 0.7409(4) 0.4914(2) 0.3451(2) 0.0331(10) Uani 1 2 d . . .
C60 C 1.2018(3) 0.4918(2) 0.11810(18) 0.0303(9) Uani 1 2 d . . .
C61 C 1.5891(3) 0.1863(2) 0.3231(2) 0.0318(10) Uani 1 2 d . . .
C62 C 0.9287(3) 0.8464(3) -0.01262(19) 0.0312(10) Uani 1 2 d . . .
C63 C 0.7951(3) 0.5143(2) 0.38510(19) 0.0312(9) Uani 1 2 d . . .
C64 C 0.4641(4) 0.8489(3) 0.21741(19) 0.0318(10) Uani 1 2 d . . .
C65 C 0.6755(4) 0.1747(3) 0.5078(2) 0.0433(12) Uani 1 2 d . . .
C66 C 1.1257(4) 0.1785(3) 0.5510(2) 0.0345(10) Uani 1 2 d . . .
C67 C 0.4067(3) 0.8261(3) 0.1791(2) 0.0332(10) Uani 1 2 d . . .
C68 C 1.0121(4) 0.6244(3) 0.3403(2) 0.0344(10) Uani 1 2 d . . .
C70 C 0.3121(4) 0.5739(3) 0.8635(2) 0.0373(11) Uani 1 2 d . . .
C71 C 1.5367(4) 0.1575(3) 0.2849(2) 0.0374(11) Uani 1 2 d . . .
C72 C 0.7013(4) 0.2421(3) 0.4942(2) 0.0374(11) Uani 1 2 d . . .
C73 C 0.4351(4) 0.7616(3) 0.1038(2) 0.0385(11) Uani 1 2 d . . .
C74 C 0.1536(4) 0.5744(3) 0.9456(2) 0.0433(12) Uani 1 2 d . . .
C75 C 0.9925(4) 0.0912(3) 0.3231(2) 0.0414(12) Uani 1 2 d . . .
C76 C 0.7707(4) 0.4194(3) 0.2739(2) 0.0430(12) Uani 1 2 d . . .
C77 C 0.8998(4) 0.9100(3) 0.0631(2) 0.0472(13) Uani 1 2 d . . .
C78 C 1.3408(4) 0.2895(3) 0.5072(2) 0.0382(11) Uani 1 2 d . . .
C79 C 0.8509(4) 0.3724(3) 0.2417(2) 0.0385(11) Uani 1 2 d . . .
C80 C 1.1440(5) 0.0890(3) 0.2369(2) 0.0500(14) Uani 1 2 d . . .
C81 C 0.5102(4) 0.7113(3) 0.0722(2) 0.0358(10) Uani 1 2 d . . .
C82 C 0.6004(4) 0.4289(3) 0.6862(2) 0.0378(11) Uani 1 2 d . . .
C83 C 1.0129(4) 0.8902(3) -0.0477(2) 0.0414(11) Uani 1 2 d . . .
C84 C 0.3147(4) 0.7875(3) 0.2121(2) 0.0419(12) Uani 1 2 d . . .
C85 C 0.8225(4) 0.9581(3) 0.0956(2) 0.0390(11) Uani 1 2 d . . .
C86 C 0.7235(4) 0.5615(3) 0.4231(2) 0.0410(11) Uani 1 2 d . . .
C87 C 0.7461(4) 0.4307(3) 0.5963(2) 0.0440(12) Uani 1 2 d . . .
C88 C 0.949(3) 0.9198(12) 0.2178(17) 0.027(5) Uani 0.15 2 d . . .
C89 C 1.3434(4) 0.5639(3) 0.1200(2) 0.0371(10) Uani 1 2 d . . .
C90 C 0.3935(4) 0.8922(3) 0.2587(2) 0.0387(11) Uani 1 2 d . . .
C91 C 0.6800(4) 0.9599(3) 0.1697(2) 0.0375(11) Uani 1 2 d . . .
C92 C 0.9445(4) 0.5740(3) 0.3808(2) 0.0382(11) Uani 1 2 d . . .
C93 C 1.0202(4) 0.1594(3) 0.3087(2) 0.0415(12) Uani 1 2 d . . .
C94 C 1.0671(4) 0.4186(3) 0.1268(2) 0.0391(11) Uani 1 2 d . . .
C95 C 0.7344(4) 0.7475(3) -0.0399(2) 0.0403(11) Uani 1 2 d . . .
C96 C 1.3270(4) 0.0412(3) 0.3315(2) 0.0391(11) Uani 1 2 d . . .
C97 C 1.2752(4) 0.4531(3) 0.0747(2) 0.0393(11) Uani 1 2 d . . .
C98 C 1.3934(4) 0.0931(3) 0.2908(2) 0.0404(11) Uani 1 2 d . . .
C99 C 0.5556(4) 0.2425(3) 0.5826(2) 0.0451(13) Uani 1 2 d . . .
C100 C 1.0516(4) 0.2278(3) 0.5861(2) 0.0446(12) Uani 1 2 d . . .
C101 C 0.9403(4) 0.7813(3) -0.0928(2) 0.0382(11) Uani 1 2 d . . .
C102 C 1.1415(4) 0.6343(3) 0.2597(2) 0.0422(12) Uani 1 2 d . . .
C103 C 0.6440(4) 0.4572(3) 0.3768(2) 0.0392(11) Uani 1 2 d . . .
C104 C 1.1941(4) 0.0312(3) 0.4109(2) 0.0423(12) Uani 1 2 d . . .
C105 C 0.2855(4) 0.5050(3) 0.87630(19) 0.0341(10) Uani 1 2 d . . .
C106 C 1.2759(4) 0.2361(3) 0.5476(2) 0.0396(11) Uani 1 2 d . . .
C107 C 1.4649(4) 0.3053(3) 0.4239(2) 0.0390(11) Uani 1 2 d . . .
C108 C 0.9964(4) 0.3716(3) 0.1693(2) 0.0389(11) Uani 1 2 d . . .
C109 C 0.6076(4) 0.9137(3) 0.2117(2) 0.0415(12) Uani 1 2 d . . .
C110 C 1.2251(4) 0.5927(3) 0.2251(2) 0.0478(14) Uani 1 2 d . . .
C111 C 1.1097(4) 0.0729(3) 0.4455(2) 0.0454(13) Uani 1 2 d . . .
C112 C 0.6607(4) 0.7034(3) 0.0029(2) 0.0375(11) Uani 1 2 d . . .
C113 C 1.1785(4) 0.3633(3) 0.28699(17) 0.0334(18) Uiso 0.56 2 d . . .
C114 C 1.6144(4) 0.1122(3) 0.2475(2) 0.0517(14) Uani 1 2 d . . .
C115 C 1.6789(4) 0.2264(3) 0.2897(2) 0.0440(12) Uani 1 2 d . . .
C116 C 0.3010(4) 0.8540(3) 0.2904(2) 0.0459(13) Uani 1 2 d . . .
C117 C 0.8963(9) 0.6441(7) 0.1589(5) 0.047(5) Uiso 0.3 2 d . . .
C118 C 0.6264(4) 0.5277(3) 0.4535(2) 0.0462(13) Uani 1 2 d . . .
C119 C 1.0252(4) 0.8256(3) -0.1274(2) 0.0491(13) Uani 1 2 d . . .
C121 C 1.5509(4) 0.2667(3) 0.3881(2) 0.0410(12) Uani 1 2 d . . .
C122 C 0.9780(4) 0.1180(3) 0.5430(2) 0.0431(12) Uani 1 2 d . . .
C123 C 0.5729(4) 0.5076(3) 0.4121(3) 0.0475(13) Uani 1 2 d . . .
C125 C 1.4149(4) 0.5244(3) 0.0780(2) 0.0486(13) Uani 1 2 d . . .
C126 C 0.9034(4) 0.1703(3) 0.5752(2) 0.0470(13) Uani 1 2 d . . .
C128 C 0.2434(4) 0.8344(3) 0.2505(3) 0.0508(14) Uani 1 2 d . . .
C129 C 1.0844(4) 0.8499(4) -0.0896(3) 0.0570(15) Uani 1 2 d . . .
C130 C 0.9531(4) 0.1943(3) 0.6163(2) 0.0479(13) Uani 1 2 d . . .
C131 C 0.7594(9) 0.7365(7) 0.1395(4) 0.029(4) Uiso 0.3 2 d . . .
C132 C 1.5311(5) 0.7527(3) -0.1238(2) 0.0350(12) Uani 0.85 2 d . . .
C133 C 0.8540(9) 0.6349(6) 0.2160(5) 0.034(4) Uiso 0.3 2 d . . .
C134 C 1.7552(4) 0.1798(4) 0.2535(3) 0.0621(18) Uani 1 2 d . . .
C135 C 0.7171(8) 0.7273(6) 0.1966(4) 0.023(3) Uiso 0.3 2 d . . .
C136 C 1.0894(4) 0.4034(3) 0.30855(19) 0.0343(17) Uiso 0.56 2 d . . .
C138 C 1.2286(4) 0.3109(3) 0.3230(2) 0.043(2) Uiso 0.56 2 d . . .
C145 C 1.0504(4) 0.3910(3) 0.3661(2) 0.042(2) Uiso 0.56 2 d . . .
C147 C 0.8698(3) 0.8202(3) -0.04889(18) 0.0308(9) Uani 1 2 d . . .
C148 C 1.1005(5) 0.3386(3) 0.40205(17) 0.047(2) Uiso 0.56 2 d . . .
C151 C 0.7858(18) 0.9210(10) 0.2981(10) 0.038(5) Uani 0.15 2 d . . .
C152 C 1.0743(3) 0.1520(2) 0.5113(2) 0.0325(10) Uani 1 2 d . . .
C153 C 1.7031(6) 0.1529(5) 0.2140(3) 0.080(2) Uani 1 2 d . . .
C154 C 1.3560(5) 0.5008(3) 0.0396(2) 0.0522(14) Uani 1 2 d . . .
C155 C 1.3954(5) 0.8228(3) -0.0566(3) 0.0348(12) Uani 0.85 2 d . . .
C156 C 1.0896(5) 0.8977(3) 0.1368(3) 0.0382(12) Uani 0.85 2 d . . .
C157 C 1.0646(6) 0.8279(4) 0.1510(3) 0.0368(14) Uani 0.85 2 d . . .
C158 C 0.9468(7) 0.8977(4) 0.2277(3) 0.0453(19) Uani 0.85 2 d . . .
C159 C 0.8490(10) 0.6949(8) 0.1207(4) 0.031(5) Uani 0.3 2 d . . .
C160 C 0.7644(9) 0.6765(6) 0.2349(3) 0.025(3) Uiso 0.3 2 d . . .
C161 C 1.1896(5) 0.2985(3) 0.3805(2) 0.047(2) Uiso 0.56 2 d . . .
C163 C 1.3696(5) 0.7545(3) -0.0439(3) 0.0324(12) Uani 0.85 2 d . . .
C170 C 0.6056(4) 0.9457(3) -0.03019(18) 0.048(3) Uiso 0.5 2 d . . .
C171 C 0.5762(3) 0.9341(2) 0.02809(17) 0.0280(17) Uiso 0.5 2 d . . .
C172 C 0.4934(4) 0.9766(3) 0.05323(18) 0.0307(18) Uiso 0.5 2 d . . .
C173 C 0.4400(4) 1.0307(3) 0.0201(3) 0.039(2) Uiso 0.5 2 d . . .
C174 C 0.4694(4) 1.0423(3) -0.0382(2) 0.041(2) Uiso 0.5 2 d . . .
C175 C 0.5523(5) 0.9998(3) -0.06333(17) 0.042(2) Uiso 0.5 2 d . . .
C213 C 1.2625(5) 0.2885(4) 0.3085(2) 0.047(3) Uiso 0.44 2 d . . .
C217 C 0.7770(6) 0.7016(4) 0.1977(3) 0.039(3) Uiso 0.4 2 d . . .
C231 C 0.9093(5) 0.6017(4) 0.1987(3) 0.0208(19) Uiso 0.4 2 d . . .
C233 C 0.8011(6) 0.7169(4) 0.1392(3) 0.035(2) Uiso 0.4 2 d . . .
C235 C 0.9334(6) 0.6170(4) 0.1402(3) 0.035(3) Uiso 0.4 2 d . . .
C236 C 1.2390(5) 0.2691(3) 0.3668(2) 0.0275(19) Uiso 0.44 2 d . . .
C238 C 1.2053(7) 0.3463(5) 0.2809(2) 0.060(3) Uiso 0.44 2 d . . .
C245 C 1.1585(5) 0.3074(4) 0.3975(2) 0.032(2) Uiso 0.44 2 d . . .
C248 C 1.1013(5) 0.3652(4) 0.3699(3) 0.048(3) Uiso 0.44 2 d . . .
C259 C 0.8311(6) 0.6441(4) 0.2274(2) 0.031(3) Uiso 0.4 2 d . . .
C260 C 0.8793(7) 0.6746(4) 0.1105(2) 0.039(3) Uiso 0.4 2 d . . .
C261 C 1.1247(6) 0.3847(4) 0.3116(3) 0.056(3) Uani 0.44 2 d . . .
H10A H 1.03387 0.27384 0.56117 0.0563 Uani 1 2 calc R . .
H10B H 1.08596 0.23902 0.61437 0.0563 Uani 1 2 calc R . .
H10C H 0.97116 0.73481 -0.07368 0.0483 Uani 1 2 calc R . .
H10D H 0.89957 0.77034 -0.11833 0.0471 Uani 1 2 calc R . .
H10E H 1.17166 0.66404 0.27904 0.0524 Uani 1 2 calc R . .
H10F H 1.09935 0.6672 0.23472 0.0524 Uani 1 2 calc R . .
H10G H 0.60769 0.44566 0.34947 0.0479 Uani 1 2 calc R . .
H10H H 0.66296 0.41145 0.40167 0.0479 Uani 1 2 calc R . .
H10I H 1.23625 -0.00164 0.4359 0.0532 Uani 1 2 calc R . .
H10J H 1.16434 0.00133 0.3914 0.0532 Uani 1 2 calc R . .
H10K H 1.31962 0.19358 0.56336 0.0484 Uani 1 2 calc R . .
H10L H 1.23462 0.25851 0.57903 0.0484 Uani 1 2 calc R . .
H10M H 1.4927 0.33748 0.44236 0.0477 Uani 1 2 calc R . .
H10N H 1.41883 0.33563 0.3999 0.0477 Uani 1 2 calc R . .
H10O H 0.95983 0.3462 0.14976 0.0481 Uani 1 2 calc R . .
H10P H 1.03631 0.33483 0.19313 0.0481 Uani 1 2 calc R . .
H10Q H 0.64611 0.87144 0.23163 0.0520 Uani 1 2 calc R . .
H10R H 0.56629 0.94166 0.23984 0.0520 Uani 1 2 calc R . .
H11A H 1.27489 0.62549 0.20171 0.0598 Uani 1 2 calc R . .
H11B H 1.26158 0.555 0.25015 0.0598 Uani 1 2 calc R . .
H11C H 1.0748 0.11144 0.42034 0.0550 Uani 1 2 calc R . .
H11D H 1.0587 0.0402 0.46773 0.0550 Uani 1 2 calc R . .
H11E H 0.62281 0.67853 -0.01633 0.0439 Uani 1 2 calc R . .
H11F H 0.69846 0.66624 0.02758 0.0439 Uani 1 2 calc R . .
H11G H 1.64102 0.06806 0.27145 0.0620 Uiso 1 2 calc R . .
H11H H 1.57945 0.09696 0.22118 0.0620 Uiso 1 2 calc R . .
H11I H 1.71391 0.24158 0.31603 0.0528 Uiso 1 2 calc R . .
H11J H 1.65338 0.27046 0.26527 0.0528 Uiso 1 2 calc R . .
H11K H 0.32362 0.80957 0.31556 0.0551 Uiso 1 2 calc R . .
H11L H 0.25491 0.8859 0.31417 0.0551 Uiso 1 2 calc R . .
H11M H 0.64379 0.48398 0.48081 0.0554 Uiso 1 2 calc R . .
H11N H 0.58008 0.56233 0.47461 0.0554 Uiso 1 2 calc R . .
H11O H 0.99523 0.86854 -0.15116 0.0589 Uiso 1 2 calc R . .
H11P H 1.07265 0.79623 -0.15269 0.0589 Uiso 1 2 calc R . .
H12A H 1.59656 0.30188 0.36386 0.0506 Uani 1 2 calc R . .
H12B H 1.59147 0.23121 0.41243 0.0506 Uani 1 2 calc R . .
H12C H 0.9968 0.07404 0.56972 0.0528 Uani 1 2 calc R . .
H12D H 0.94428 0.10328 0.51586 0.0528 Uani 1 2 calc R . .
H12E H 0.54978 0.55188 0.38701 0.0570 Uiso 1 2 calc R . .
H12F H 0.51182 0.48348 0.43275 0.0570 Uiso 1 2 calc R . .
H12G H 1.45159 0.48138 0.0982 0.0583 Uiso 1 2 calc R . .
H12H H 1.46627 0.55628 0.05501 0.0583 Uiso 1 2 calc R . .
H12I H 0.8812 0.21302 0.54828 0.0597 Uani 1 2 calc R . .
H12J H 0.84208 0.14641 0.59568 0.0564 Uiso 1 2 calc R . .
H12K H 0.21571 0.87896 0.22739 0.0610 Uiso 1 2 calc R . .
H12L H 0.18527 0.80778 0.27219 0.0610 Uiso 1 2 calc R . .
H12M H 1.12136 0.80714 -0.0693 0.0684 Uiso 1 2 calc R . .
H12N H 1.13559 0.88163 -0.11308 0.0684 Uiso 1 2 calc R . .
H12O H 0.96912 0.15224 0.64544 0.0575 Uiso 1 2 calc R . .
H12P H 0.9051 0.23018 0.63535 0.0575 Uiso 1 2 calc R . .
H13A H 1.81089 0.20835 0.23112 0.0745 Uiso 1 2 calc R . .
H13B H 1.78571 0.13798 0.278 0.0745 Uiso 1 2 calc R . .
H15A H 1.67792 0.19446 0.18719 0.0957 Uiso 1 2 calc R . .
H15B H 1.75293 0.1207 0.1922 0.0957 Uiso 1 2 calc R . .
H15C H 1.32284 0.54394 0.01753 0.0627 Uiso 1 2 calc R . .
H15D H 1.40398 0.4738 0.01282 0.0627 Uiso 1 2 calc R . .
H58 H 1.29022 0.47657 0.1791 0.0341 Uani 1 2 calc R . .
H59 H 0.72091 0.53531 0.31792 0.0400 Uani 1 2 calc R . .
H60 H 1.16225 0.53391 0.09784 0.0365 Uani 1 2 calc R . .
H61 H 1.61504 0.14455 0.35021 0.0373 Uani 1 2 calc R . .
H62 H 0.96017 0.80341 0.01123 0.0390 Uani 1 2 calc R . .
H63 H 0.82297 0.47003 0.40923 0.0393 Uani 1 2 calc R . .
H64 H 0.49712 0.80471 0.23925 0.0384 Uani 1 2 calc R . .
H66 H 1.15223 0.13565 0.57703 0.0417 Uani 1 2 calc R . .
H67 H 0.38184 0.87022 0.15368 0.0390 Uani 1 2 calc R . .
H68A H 0.96991 0.66477 0.32081 0.0423 Uani 1 2 calc R . .
H68B H 1.0528 0.64497 0.36095 0.0423 Uani 1 2 calc R . .
H71 H 1.50411 0.19912 0.26037 0.0449 Uiso 1 2 calc R . .
H73A H 0.41537 0.80551 0.07721 0.0481 Uani 1 2 calc R . .
H73B H 0.37269 0.73782 0.12219 0.0481 Uani 1 2 calc R . .
H76A H 0.74527 0.46155 0.24771 0.0529 Uani 1 2 calc R . .
H76B H 0.71234 0.39177 0.29356 0.0529 Uani 1 2 calc R . .
H77A H 0.95903 0.93644 0.04302 0.0585 Uani 1 2 calc R . .
H77B H 0.92448 0.86735 0.08916 0.0585 Uani 1 2 calc R . .
H78A H 1.2964 0.32934 0.48878 0.0469 Uani 1 2 calc R . .
H78B H 1.38073 0.31041 0.52804 0.0469 Uani 1 2 calc R . .
H79A H 0.88555 0.33586 0.26833 0.0487 Uani 1 2 calc R . .
H79B H 0.81829 0.34666 0.22048 0.0487 Uani 1 2 calc R . .
H81A H 0.53925 0.67186 0.09927 0.0442 Uani 1 2 calc R . .
H81B H 0.47482 0.68941 0.04971 0.0442 Uani 1 2 calc R . .
H83A H 0.98188 0.93563 -0.06812 0.0507 Uani 1 2 calc R . .
H83B H 1.05249 0.90305 -0.02245 0.0507 Uani 1 2 calc R . .
H84A H 0.33856 0.7416 0.23511 0.0503 Uiso 1 2 calc R . .
H84B H 0.27681 0.77587 0.18553 0.0503 Uiso 1 2 calc R . .
H85A H 0.85706 0.98173 0.11741 0.0478 Uani 1 2 calc R . .
H85B H 0.78979 0.99628 0.06926 0.0478 Uani 1 2 calc R . .
H86A H 0.76009 0.57042 0.45127 0.0502 Uani 1 2 calc R . .
H86B H 0.70474 0.60883 0.39997 0.0531 Uani 1 2 calc R . .
H89A H 1.31224 0.60952 0.09979 0.0456 Uani 1 2 calc R . .
H89B H 1.38266 0.57651 0.14551 0.0456 Uani 1 2 calc R . .
H90A H 0.43231 0.90073 0.28598 0.0464 Uiso 1 2 calc R . .
H90B H 0.36998 0.93978 0.2377 0.0464 Uiso 1 2 calc R . .
H91A H 0.64092 0.99959 0.14761 0.0462 Uani 1 2 calc R . .
H91B H 0.72056 0.98172 0.18963 0.0462 Uani 1 2 calc R . .
H92A H 0.9862 0.53147 0.39816 0.0471 Uani 1 2 calc R . .
H92B H 0.90309 0.5985 0.41103 0.0471 Uani 1 2 calc R . .
H94A H 1.10961 0.39039 0.09912 0.0466 Uani 1 2 calc R . .
H94B H 1.02724 0.45949 0.1064 0.0466 Uani 1 2 calc R . .
H95A H 0.77695 0.71729 -0.06611 0.0489 Uani 1 2 calc R . .
H95B H 0.69672 0.78808 -0.06195 0.0489 Uani 1 2 calc R . .
H96A H 1.28898 0.01854 0.31084 0.0494 Uani 1 2 calc R . .
H96B H 1.36999 0.00255 0.35206 0.0494 Uani 1 2 calc R . .
H97A H 1.30918 0.4083 0.09434 0.0472 Uiso 1 2 calc R . .
H97B H 1.23608 0.43937 0.04964 0.0472 Uiso 1 2 calc R . .
H98A H 1.43481 0.06926 0.26018 0.0492 Uani 1 2 calc R . .
H98B H 1.35046 0.13527 0.27392 0.0492 Uani 1 2 calc R . .
H113 H 1.20514 0.37174 0.24767 0.0519 Uani 0.56 2 calc R . .
H133 H 0.88629 0.60021 0.24221 0.0605 Uani 0.3 2 calc R . .
H135 H 0.65587 0.75571 0.20949 0.0488 Uani 0.3 2 calc R . .
H145 H 0.98953 0.41839 0.38082 0.0519 Uani 0.56 2 calc R . .
H147 H 0.83086 0.86298 -0.06882 0.0373 Uani 1 2 calc R . .
H152 H 1.0544 0.19455 0.48296 0.0411 Uani 1 2 calc R . .
H159 H 0.87798 0.70115 0.08162 0.0527 Uani 0.3 2 calc R . .
H161 H 1.22382 0.26264 0.40506 0.0699 Uani 0.56 2 calc R . .
H213 H 1.31751 0.26229 0.28751 0.0620 Uani 0.44 2 calc R . .
H233 H 0.7641 0.75623 0.11888 0.0622 Uani 0.4 2 calc R . .
H235 H 0.98688 0.58806 0.12058 0.0501 Uani 0.4 2 calc R . .
H238 H 1.2213 0.35961 0.24107 0.0783 Uani 0.44 2 calc R . .
H245 H 1.14249 0.29411 0.43734 0.0567 Uani 0.44 2 calc R . .
H259 H 0.81461 0.63365 0.26736 0.0482 Uani 0.4 2 calc R . .
H260 H 0.89578 0.68498 0.07052 0.0599 Uani 0.4 2 calc R . .
H261 H 1.08568 0.42418 0.29276 0.0888 Uani 0.44 2 calc R . .
H172 H 0.47321 0.96865 0.09307 0.0368 Uiso 0.5 2 calc R . .
H174 H 0.43295 1.07928 -0.06084 0.0492 Uiso 0.5 2 calc R . .
H3A H 0.68246 0.85497 0.0385 0.0418 Uani 0.5 2 calc R . .
H3B H 0.588 0.84496 0.08196 0.0418 Uani 0.5 2 calc R . .
H3C H 0.65845 0.89657 0.08512 0.0418 Uani 0.5 2 calc R . .
H1A1 H 0.65613 0.81465 0.11964 0.0667 Uani 0.3 2 calc R . .
H1A2 H 0.694 0.77085 0.07473 0.0667 Uani 0.3 2 calc R . .
H1A3 H 0.75783 0.82393 0.08268 0.0667 Uani 0.3 2 calc R . .
H1B1 H 1.015 0.5212 0.20432 0.0339 Uani 0.4 2 calc R . .
H1B2 H 0.92298 0.50989 0.24936 0.0339 Uani 0.4 2 calc R . .
H1B3 H 0.99617 0.55944 0.25273 0.0339 Uani 0.4 2 calc R . .
H2A1 H 0.98122 0.47992 0.293 0.0481 Uani 0.56 2 calc R . .
H2A2 H 1.0207 0.44091 0.24529 0.0481 Uani 0.56 2 calc R . .
H2A3 H 1.08124 0.49433 0.25573 0.0481 Uani 0.56 2 calc R . .
H2B1 H 1.27284 0.2026 0.43283 0.0341 Uani 0.44 2 calc R . .
H2B2 H 1.36401 0.21645 0.38764 0.0341 Uani 0.44 2 calc R . .
H2B3 H 1.29098 0.16779 0.38261 0.0341 Uani 0.44 2 calc R . .
C331 C 0.7607(13) 0.7321(10) 0.1439(5) 0.052(7) Uiso 0.3 2 d . . .
C359 C 0.7364(13) 0.7178(10) 0.2024(6) 0.063(7) Uani 0.3 2 d . . .
C317 C 0.7960(14) 0.6648(10) 0.2328(5) 0.057(5) Uiso 0.3 2 d . . .
C333 C 0.8799(13) 0.6261(9) 0.2047(6) 0.047(5) Uiso 0.3 2 d . . .
C360 C 0.9041(12) 0.6404(9) 0.1463(6) 0.044(5) Uiso 0.3 2 d . . .
C335 C 0.8446(14) 0.6934(10) 0.1158(5) 0.063(6) Uani 0.3 2 d . . .
N1C N 0.7003(15) 0.7883(10) 0.1126(7) 0.048(5) Uiso 0.3 2 d . . .
F1C F 0.7469(10) 0.6676(7) 0.2868(6) 0.076(4) Uiso 0.3 2 d . . .
H160 H 0.73545 0.67023 0.27393 0.0989 Uani 0.3 2 calc R . .
H335 H 0.86117 0.7032 0.07589 0.0391 Uani 0.3 2 calc R . .
H360 H 0.96145 0.61398 0.12709 0.0459 Uani 0.3 2 calc R . .
H333 H 0.92057 0.5899 0.22553 0.0423 Uani 0.3 2 calc R . .
H359 H 0.67913 0.74427 0.22156 0.0359 Uani 0.3 2 calc R . .
H1C1 H 0.647 0.80692 0.1368 0.0279 Uani 0.3 2 calc R . .
H1C2 H 0.67588 0.76955 0.08773 0.0279 Uani 0.3 2 calc R . .
H1C3 H 0.73981 0.82386 0.09361 0.0279 Uani 0.3 2 calc R . .
C180 C 0.3825(4) 1.0546(3) 0.5344(2) 0.040(2) Uiso 0.5 2 d . . .
C181 C 0.4187(4) 1.0679(3) 0.4767(2) 0.0332(18) Uiso 0.5 2 d . . .
C182 C 0.5063(5) 1.0277(4) 0.4535(2) 0.046(2) Uiso 0.5 2 d . . .
C183 C 0.5576(5) 0.9742(4) 0.4882(3) 0.057(3) Uiso 0.5 2 d . . .
C184 C 0.5214(6) 0.9609(4) 0.5460(3) 0.073(4) Uiso 0.5 2 d . . .
C185 C 0.4338(6) 1.0012(4) 0.5691(2) 0.070(3) Uiso 0.5 2 d . . .
N4 N 0.3682(5) 1.1256(3) 0.4410(3) 0.0287(15) Uiso 0.5 2 d . . .
F4 F 0.3844(13) 0.9985(10) 0.6219(5) 0.214(7) Uiso 0.5 2 d . . .
H180 H 0.32261 1.08208 0.55026 0.0482 Uiso 0.5 2 calc R . .
H182 H 0.53104 1.03671 0.41401 0.0552 Uiso 0.5 2 calc R . .
H183 H 0.61746 0.94672 0.47236 0.0689 Uiso 0.5 2 calc R . .
H184 H 0.55646 0.92442 0.56966 0.0871 Uiso 0.5 2 calc R . .
H4A H 0.40071 1.12746 0.40456 0.0430 Uiso 0.5 2 calc R . .
H4B H 0.36992 1.16837 0.45159 0.0430 Uiso 0.5 2 calc R . .
H4C H 0.30199 1.11746 0.44442 0.0430 Uiso 0.5 2 calc R . .
H138 H 1.28946 0.28346 0.30821 0.0516 Uiso 0.56 2 calc R . .
H170 H 0.66224 0.9167 -0.04738 0.0573 Uiso 0.5 2 calc R . .
H175 H 0.57239 1.00777 -0.10317 0.0509 Uiso 0.5 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 S5 2.1624(14) yes . .
Ni1 S6 2.1642(13) yes . .
Ni1 S8 2.1600(16) yes . .
Ni1 S10 2.1594(14) yes . .
Ni2 S7 2.1621(14) yes . .
Ni2 S11 2.1562(15) yes . .
Ni2 S13 2.1567(14) yes . .
Ni2 S14 2.1615(16) yes . .
Ni3 S16 2.161(2) yes . .
Ni3 S19 2.171(3) yes . .
Ni3 S20 2.158(3) yes . .
Ni3 S25 2.1589(19) yes . .
Ni4 S16B 2.145(16) yes . .
Ni4 S24B 2.155(14) yes . .
Ni4 S25B 2.173(14) yes . .
Ni4 S37 2.188(10) yes . .
S5 C82 1.711(5) yes . .
S6 C57 1.734(5) yes . .
S7 C72 1.722(5) yes . .
S8 C70 1.722(5) yes . .
S9 C82 1.742(5) yes . .
S9 C87 1.741(5) yes . .
S10 C105 1.714(5) yes . .
S11 C65 1.714(6) yes . .
S12 C72 1.744(5) yes . .
S12 C99 1.733(5) yes . .
S13 C93 1.715(6) yes . .
S14 C75 1.700(5) yes . .
S15 C70 1.739(5) yes . .
S15 C74 1.734(5) yes . .
S16 C163 1.732(7) yes . .
S16B C16C 1.75(3) yes . .
S17 C75 1.749(5) yes . .
S17 C80 1.726(6) yes . .
S18 C57 1.729(4) yes . .
S18 C87 1.739(6) yes . .
S19 C157 1.698(8) yes . .
S20 C156 1.710(6) yes . .
S21 C65 1.752(5) yes . .
S21 C99 1.729(6) yes . .
S22 C74 1.730(6) yes . .
S22 C105 1.735(4) yes . .
S23 C80 1.738(6) yes . .
S23 C93 1.745(5) yes . .
S24 C156 1.739(7) yes . .
S24 C158 1.729(8) yes . .
S24B C88 1.72(4) yes . .
S25 C155 1.716(7) yes . .
S25B C15C 1.72(3) yes . .
S26 C99 1.645(5) yes . .
S27 C132 1.735(6) yes . .
S27 C163 1.743(7) yes . .
S27B C13B 1.73(5) yes . .
S27B C16C 1.72(3) yes . .
S28 C87 1.632(5) yes . .
S29 C157 1.755(7) yes . .
S29 C158 1.742(9) yes . .
S30 C74 1.640(5) yes . .
S31 C132 1.735(6) yes . .
S31 C155 1.741(6) yes . .
S31B C13B 1.74(4) yes . .
S31B C15C 1.75(3) yes . .
S32 C80 1.640(6) yes . .
S33 C132 1.643(6) yes . .
S33B C13B 1.64(5) yes . .
S34 C158 1.640(8) yes . .
S35 C88 1.75(3) yes . .
S35 C151 1.73(2) yes . .
S36 C15B 1.74(2) yes . .
S36 C151 1.75(2) yes . .
S37 C15B 1.71(2) yes . .
S38 C151 1.62(2) yes . .
F1A C117 1.305(18) yes . .
F1B C217 1.332(11) yes . .
F2A C148 1.285(9) yes . .
F2B C248 1.346(11) yes . .
F3 C173 1.278(9) yes . .
O39 C85 1.416(5) yes . .
O39 C91 1.423(6) yes . .
O40 C60 1.445(5) yes . .
O40 C94 1.423(7) yes . .
O41 C79 1.420(5) yes . .
O41 C108 1.428(6) yes . .
O42 C58 1.449(5) yes . .
O42 C110 1.417(8) yes . .
O43 C81 1.425(5) yes . .
O43 C112 1.426(6) yes . .
O44 C67 1.446(6) yes . .
O44 C73 1.418(7) yes . .
O45 C95 1.421(7) yes . .
O45 C147 1.437(5) yes . .
O46 C96 1.430(6) yes . .
O46 C104 1.420(6) yes . .
O47 C63 1.445(5) yes . .
O47 C92 1.422(7) yes . .
O48 C78 1.423(6) yes . .
O48 C107 1.422(5) yes . .
O49 C59 1.445(5) yes . .
O49 C76 1.428(7) yes . .
O50 C64 1.438(5) yes . .
O50 C109 1.426(7) yes . .
O51 C61 1.449(5) yes . .
O51 C121 1.411(7) yes . .
O52 C71 1.435(6) yes . .
O52 C98 1.421(7) yes . .
O53 C66 1.439(5) yes . .
O53 C106 1.419(7) yes . .
O54 C111 1.418(8) yes . .
O54 C152 1.446(5) yes . .
O55 C68 1.425(6) yes . .
O55 C102 1.409(6) yes . .
O56 C62 1.441(5) yes . .
O56 C77 1.419(8) yes . .
N1A C131 1.439(17) yes . .
N1B C231 1.433(9) yes . .
N2A C136 1.441(8) yes . .
N2B C236 1.437(8) yes . .
N3 C171 1.432(6) yes . .
C15B C88 1.38(3) yes . .
C15C C16C 1.34(3) yes . .
C57 C82 1.360(7) yes . .
C58 C60 1.514(8) yes . .
C58 C89 1.523(6) yes . .
C59 C63 1.511(8) yes . .
C59 C103 1.529(6) yes . .
C60 C97 1.526(6) yes . .
C61 C71 1.520(8) yes . .
C61 C115 1.519(7) yes . .
C62 C83 1.511(7) yes . .
C62 C147 1.515(8) yes . .
C63 C86 1.527(7) yes . .
C64 C67 1.508(8) yes . .
C64 C90 1.526(7) yes . .
C65 C72 1.334(7) yes . .
C66 C100 1.524(7) yes . .
C66 C152 1.514(8) yes . .
C67 C84 1.523(7) yes . .
C68 C92 1.489(6) yes . .
C70 C105 1.365(7) yes . .
C71 C114 1.531(8) yes . .
C73 C81 1.496(7) yes . .
C75 C93 1.357(7) yes . .
C76 C79 1.499(7) yes . .
C77 C85 1.496(7) yes . .
C78 C106 1.503(7) yes . .
C83 C129 1.510(8) yes . .
C84 C128 1.526(8) yes . .
C86 C118 1.520(7) yes . .
C89 C125 1.501(7) yes . .
C90 C116 1.517(7) yes . .
C91 C109 1.496(7) yes . .
C94 C108 1.495(7) yes . .
C95 C112 1.493(7) yes . .
C96 C98 1.498(7) yes . .
C97 C154 1.523(7) yes . .
C100 C130 1.533(7) yes . .
C101 C119 1.520(7) yes . .
C101 C147 1.522(6) yes . .
C102 C110 1.494(7) yes . .
C103 C123 1.522(7) yes . .
C104 C111 1.501(7) yes . .
C107 C121 1.499(7) yes . .
C113 C136 1.390(7) yes . .
C113 C138 1.390(7) yes . .
C114 C153 1.514(9) yes . .
C115 C134 1.521(8) yes . .
C116 C128 1.513(10) yes . .
C117 C133 1.390(16) yes . .
C117 C159 1.390(17) yes . .
C118 C123 1.510(9) yes . .
C119 C129 1.528(10) yes . .
C122 C126 1.527(8) yes . .
C122 C152 1.521(7) yes . .
C125 C154 1.531(10) yes . .
C126 C130 1.507(9) yes . .
C131 C135 1.390(13) yes . .
C131 C159 1.390(17) yes . .
C133 C160 1.390(16) yes . .
C134 C153 1.521(12) yes . .
C135 C160 1.390(14) yes . .
C136 C145 1.390(7) yes . .
C138 C161 1.390(7) yes . .
C145 C148 1.390(7) yes . .
C148 C161 1.390(8) yes . .
C155 C163 1.351(9) yes . .
C156 C157 1.374(10) yes . .
C170 C171 1.390(6) yes . .
C170 C175 1.390(7) yes . .
C171 C172 1.390(6) yes . .
C172 C173 1.390(7) yes . .
C173 C174 1.390(8) yes . .
C174 C175 1.390(8) yes . .
C213 C236 1.390(8) yes . .
C213 C238 1.390(10) yes . .
C217 C233 1.390(10) yes . .
C217 C259 1.390(10) yes . .
C231 C235 1.390(8) yes . .
C231 C259 1.390(9) yes . .
C233 C260 1.390(10) yes . .
C235 C260 1.390(10) yes . .
C236 C245 1.390(8) yes . .
C238 C261 1.390(10) yes . .
C245 C248 1.390(9) yes . .
C248 C261 1.390(10) yes . .
C331 C359 1.390(18) yes . .
C331 C335 1.39(2) yes . .
C331 N1C 1.44(2) yes . .
C359 C317 1.39(2) yes . .
C317 C333 1.39(2) yes . .
C317 F1C 1.366(18) yes . .
C333 C360 1.39(2) yes . .
C360 C335 1.39(2) yes . .
C180 C181 1.390(7) yes . .
C180 C185 1.390(9) yes . .
C181 C182 1.390(8) yes . .
C181 N4 1.443(8) yes . .
C182 C183 1.390(10) yes . .
C183 C184 1.390(11) yes . .
C184 C185 1.390(10) yes . .
C185 F4 1.327(13) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S5 Ni1 S6 93.39(5) yes . . .
S5 Ni1 S8 179.51(7) yes . . .
S5 Ni1 S10 86.43(5) yes . . .
S6 Ni1 S8 86.88(5) yes . . .
S6 Ni1 S10 176.70(7) yes . . .
S8 Ni1 S10 93.28(5) yes . . .
S7 Ni2 S11 93.55(6) yes . . .
S7 Ni2 S13 86.65(6) yes . . .
S7 Ni2 S14 179.70(6) yes . . .
S11 Ni2 S13 178.80(7) yes . . .
S11 Ni2 S14 86.16(6) yes . . .
S13 Ni2 S14 93.65(6) yes . . .
S16 Ni3 S19 87.47(10) yes . . .
S16 Ni3 S20 178.10(12) yes . . .
S16 Ni3 S25 93.18(8) yes . . .
S19 Ni3 S20 93.47(10) yes . . .
S19 Ni3 S25 176.46(12) yes . . .
S20 Ni3 S25 85.78(9) yes . . .
S16B Ni4 S24B 178.0(7) yes . . .
S16B Ni4 S25B 93.0(6) yes . . .
S16B Ni4 S37 85.3(5) yes . . .
S24B Ni4 S25B 88.3(5) yes . . .
S24B Ni4 S37 93.2(4) yes . . .
S25B Ni4 S37 176.1(6) yes . . .
Ni1 S5 C82 101.85(18) yes . . .
Ni1 S6 C57 102.16(17) yes . . .
Ni2 S7 C72 101.17(18) yes . . .
Ni1 S8 C70 101.89(19) yes . . .
C82 S9 C87 98.0(3) yes . . .
Ni1 S10 C105 102.44(16) yes . . .
Ni2 S11 C65 101.56(18) yes . . .
C72 S12 C99 97.1(2) yes . . .
Ni2 S13 C93 101.54(18) yes . . .
Ni2 S14 C75 101.49(19) yes . . .
C70 S15 C74 97.6(3) yes . . .
Ni3 S16 C163 101.6(2) yes . . .
Ni4 S16B C16C 102.1(10) yes . . .
C75 S17 C80 97.7(3) yes . . .
C57 S18 C87 97.4(2) yes . . .
Ni3 S19 C157 101.7(3) yes . . .
Ni3 S20 C156 101.9(2) yes . . .
C65 S21 C99 97.0(3) yes . . .
C74 S22 C105 97.5(2) yes . . .
C80 S23 C93 96.8(3) yes . . .
C156 S24 C158 98.3(4) yes . . .
Ni4 S24B C88 101.9(11) yes . . .
Ni3 S25 C155 102.5(2) yes . . .
Ni4 S25B C15C 102.8(11) yes . . .
C132 S27 C163 97.1(3) yes . . .
C13B S27B C16C 97.3(19) yes . . .
C157 S29 C158 98.5(4) yes . . .
C132 S31 C155 97.1(3) yes . . .
C13B S31B C15C 97(2) yes . . .
C88 S35 C151 97.9(13) yes . . .
C15B S36 C151 97.6(10) yes . . .
Ni4 S37 C15B 101.4(8) yes . . .
C85 O39 C91 112.0(4) yes . . .
C60 O40 C94 113.0(3) yes . . .
C79 O41 C108 111.5(3) yes . . .
C58 O42 C110 112.9(4) yes . . .
C81 O43 C112 112.2(4) yes . . .
C67 O44 C73 111.9(4) yes . . .
C95 O45 C147 113.6(3) yes . . .
C96 O46 C104 111.2(3) yes . . .
C63 O47 C92 115.5(3) yes . . .
C78 O48 C107 111.6(3) yes . . .
C59 O49 C76 112.1(4) yes . . .
C64 O50 C109 114.2(4) yes . . .
C61 O51 C121 112.3(4) yes . . .
C71 O52 C98 114.0(4) yes . . .
C66 O53 C106 115.4(4) yes . . .
C111 O54 C152 111.9(4) yes . . .
C68 O55 C102 111.6(4) yes . . .
C62 O56 C77 111.9(4) yes . . .
S27B C13B S31B 113(3) yes . . .
S27B C13B S33B 121(2) yes . . .
S31B C13B S33B 126(3) yes . . .
S36 C15B S37 122.1(12) yes . . .
S36 C15B C88 116.1(19) yes . . .
S37 C15B C88 121.7(19) yes . . .
S25B C15C S31B 123.6(16) yes . . .
S25B C15C C16C 120(2) yes . . .
S31B C15C C16C 116(2) yes . . .
S16B C16C S27B 121.3(15) yes . . .
S16B C16C C15C 122(2) yes . . .
S27B C16C C15C 117(2) yes . . .
S6 C57 S18 122.7(3) yes . . .
S6 C57 C82 120.0(3) yes . . .
S18 C57 C82 117.3(4) yes . . .
O42 C58 C60 105.9(3) yes . . .
O42 C58 C89 112.2(4) yes . . .
C60 C58 C89 112.2(4) yes . . .
O49 C59 C63 107.3(4) yes . . .
O49 C59 C103 113.1(4) yes . . .
C63 C59 C103 111.0(4) yes . . .
O40 C60 C58 106.9(3) yes . . .
O40 C60 C97 112.2(4) yes . . .
C58 C60 C97 111.3(4) yes . . .
O51 C61 C71 106.3(4) yes . . .
O51 C61 C115 113.3(4) yes . . .
C71 C61 C115 111.5(4) yes . . .
O56 C62 C83 112.5(4) yes . . .
O56 C62 C147 106.5(4) yes . . .
C83 C62 C147 111.9(4) yes . . .
O47 C63 C59 106.6(4) yes . . .
O47 C63 C86 111.8(4) yes . . .
C59 C63 C86 112.1(4) yes . . .
O50 C64 C67 106.9(4) yes . . .
O50 C64 C90 111.6(4) yes . . .
C67 C64 C90 111.8(4) yes . . .
S11 C65 S21 121.9(3) yes . . .
S11 C65 C72 121.8(4) yes . . .
S21 C65 C72 116.3(4) yes . . .
O53 C66 C100 111.8(4) yes . . .
O53 C66 C152 107.2(4) yes . . .
C100 C66 C152 111.8(4) yes . . .
O44 C67 C64 107.1(4) yes . . .
O44 C67 C84 112.4(4) yes . . .
C64 C67 C84 111.8(4) yes . . .
O55 C68 C92 110.2(4) yes . . .
S8 C70 S15 122.9(3) yes . . .
S8 C70 C105 121.4(4) yes . . .
S15 C70 C105 115.7(3) yes . . .
O52 C71 C61 107.2(4) yes . . .
O52 C71 C114 112.0(4) yes . . .
C61 C71 C114 110.6(4) yes . . .
S7 C72 S12 121.6(3) yes . . .
S7 C72 C65 121.8(4) yes . . .
S12 C72 C65 116.5(4) yes . . .
O44 C73 C81 110.0(4) yes . . .
S15 C74 S22 112.9(3) yes . . .
S15 C74 S30 123.1(4) yes . . .
S22 C74 S30 124.0(3) yes . . .
S14 C75 S17 122.6(3) yes . . .
S14 C75 C93 122.1(4) yes . . .
S17 C75 C93 115.3(4) yes . . .
O49 C76 C79 109.4(4) yes . . .
O56 C77 C85 109.7(4) yes . . .
O48 C78 C106 110.2(4) yes . . .
O41 C79 C76 110.7(4) yes . . .
S17 C80 S23 113.3(3) yes . . .
S17 C80 S32 123.5(4) yes . . .
S23 C80 S32 123.3(3) yes . . .
O43 C81 C73 110.6(4) yes . . .
S5 C82 S9 122.4(3) yes . . .
S5 C82 C57 122.5(4) yes . . .
S9 C82 C57 115.0(3) yes . . .
C62 C83 C129 112.4(5) yes . . .
C67 C84 C128 111.1(5) yes . . .
O39 C85 C77 110.6(4) yes . . .
C63 C86 C118 112.8(5) yes . . .
S9 C87 S18 112.3(3) yes . . .
S9 C87 S28 123.7(4) yes . . .
S18 C87 S28 124.1(3) yes . . .
S24B C88 S35 123.4(16) yes . . .
S24B C88 C15B 121(2) yes . . .
S35 C88 C15B 115(2) yes . . .
C58 C89 C125 112.0(4) yes . . .
C64 C90 C116 112.5(5) yes . . .
O39 C91 C109 110.2(4) yes . . .
O47 C92 C68 108.2(4) yes . . .
S13 C93 S23 122.0(3) yes . . .
S13 C93 C75 121.2(4) yes . . .
S23 C93 C75 116.9(4) yes . . .
O40 C94 C108 108.6(4) yes . . .
O45 C95 C112 108.9(4) yes . . .
O46 C96 C98 109.5(4) yes . . .
C60 C97 C154 111.5(4) yes . . .
O52 C98 C96 108.4(4) yes . . .
S12 C99 S21 113.1(3) yes . . .
S12 C99 S26 123.8(4) yes . . .
S21 C99 S26 123.1(3) yes . . .
C66 C100 C130 112.8(5) yes . . .
C119 C101 C147 112.5(4) yes . . .
O55 C102 C110 110.8(4) yes . . .
C59 C103 C123 111.4(4) yes . . .
O46 C104 C111 110.5(4) yes . . .
S10 C105 S22 122.9(3) yes . . .
S10 C105 C70 120.8(3) yes . . .
S22 C105 C70 116.3(4) yes . . .
O53 C106 C78 107.4(4) yes . . .
O48 C107 C121 110.6(4) yes . . .
O41 C108 C94 110.0(4) yes . . .
O50 C109 C91 107.8(4) yes . . .
O42 C110 C102 109.3(4) yes . . .
O54 C111 C104 109.8(5) yes . . .
O43 C112 C95 109.9(4) yes . . .
C136 C113 C138 120.0(4) yes . . .
C71 C114 C153 112.6(6) yes . . .
C61 C115 C134 111.8(5) yes . . .
C90 C116 C128 111.2(4) yes . . .
F1A C117 C133 123.9(12) yes . . .
F1A C117 C159 115.4(12) yes . . .
C133 C117 C159 120.0(11) yes . . .
C86 C118 C123 110.6(5) yes . . .
C101 C119 C129 111.2(4) yes . . .
O51 C121 C107 109.4(4) yes . . .
C126 C122 C152 111.5(5) yes . . .
C103 C123 C118 110.9(4) yes . . .
C89 C125 C154 110.7(5) yes . . .
C122 C126 C130 110.5(4) yes . . .
C84 C128 C116 110.0(4) yes . . .
C83 C129 C119 110.7(5) yes . . .
C100 C130 C126 110.6(4) yes . . .
N1A C131 C135 119.5(10) yes . . .
N1A C131 C159 120.4(9) yes . . .
C135 C131 C159 120.0(10) yes . . .
S27 C132 S31 113.1(3) yes . . .
S27 C132 S33 123.7(4) yes . . .
S31 C132 S33 123.1(3) yes . . .
C117 C133 C160 120.0(10) yes . . .
C115 C134 C153 110.7(5) yes . . .
C131 C135 C160 120.0(9) yes . . .
N2A C136 C113 120.9(4) yes . . .
N2A C136 C145 119.1(5) yes . . .
C113 C136 C145 120.0(4) yes . . .
C113 C138 C161 120.0(5) yes . . .
C136 C145 C148 120.0(5) yes . . .
O45 C147 C62 107.2(3) yes . . .
O45 C147 C101 112.3(4) yes . . .
C62 C147 C101 111.9(4) yes . . .
F2A C148 C145 117.7(6) yes . . .
F2A C148 C161 122.2(6) yes . . .
C145 C148 C161 120.0(4) yes . . .
S35 C151 S36 112.4(12) yes . . .
S35 C151 S38 124.0(13) yes . . .
S36 C151 S38 123.3(12) yes . . .
O54 C152 C66 106.7(4) yes . . .
O54 C152 C122 114.2(4) yes . . .
C66 C152 C122 111.0(4) yes . . .
C114 C153 C134 110.1(5) yes . . .
C97 C154 C125 109.9(4) yes . . .
S25 C155 S31 122.7(4) yes . . .
S25 C155 C163 120.8(5) yes . . .
S31 C155 C163 116.4(5) yes . . .
S20 C156 S24 122.4(4) yes . . .
S20 C156 C157 121.1(5) yes . . .
S24 C156 C157 116.6(5) yes . . .
S19 C157 S29 123.6(5) yes . . .
S19 C157 C156 121.8(5) yes . . .
S29 C157 C156 114.5(5) yes . . .
S24 C158 S29 112.1(5) yes . . .
S24 C158 S34 123.9(5) yes . . .
S29 C158 S34 123.9(5) yes . . .
C117 C159 C131 120.0(9) yes . . .
C133 C160 C135 120.0(8) yes . . .
C138 C161 C148 120.0(5) yes . . .
S16 C163 S27 122.1(4) yes . . .
S16 C163 C155 121.6(5) yes . . .
S27 C163 C155 116.2(5) yes . . .
C171 C170 C175 120.0(4) yes . . .
N3 C171 C170 119.2(4) yes . . .
N3 C171 C172 120.8(4) yes . . .
C170 C171 C172 120.0(4) yes . . .
C171 C172 C173 120.0(4) yes . . .
F3 C173 C172 121.0(6) yes . . .
F3 C173 C174 119.0(6) yes . . .
C172 C173 C174 120.0(5) yes . . .
C173 C174 C175 120.0(5) yes . . .
C170 C175 C174 120.0(4) yes . . .
C236 C213 C238 120.0(6) yes . . .
F1B C217 C233 119.6(7) yes . . .
F1B C217 C259 120.3(7) yes . . .
C233 C217 C259 120.0(6) yes . . .
N1B C231 C235 119.7(6) yes . . .
N1B C231 C259 120.4(5) yes . . .
C235 C231 C259 120.0(6) yes . . .
C217 C233 C260 120.0(6) yes . . .
C231 C235 C260 120.0(6) yes . . .
N2B C236 C213 119.8(6) yes . . .
N2B C236 C245 120.1(5) yes . . .
C213 C236 C245 120.0(5) yes . . .
C213 C238 C261 120.0(5) yes . . .
C236 C245 C248 120.0(5) yes . . .
F2B C248 C245 117.7(7) yes . . .
F2B C248 C261 122.3(7) yes . . .
C245 C248 C261 120.0(6) yes . . .
C217 C259 C231 120.0(5) yes . . .
C233 C260 C235 120.0(5) yes . . .
C238 C261 C248 120.0(6) yes . . .
C359 C331 C335 120.0(14) yes . . .
C359 C331 N1C 119.8(15) yes . . .
C335 C331 N1C 120.2(12) yes . . .
C331 C359 C317 120.0(14) yes . . .
C359 C317 C333 120.0(12) yes . . .
C359 C317 F1C 101.4(13) yes . . .
C333 C317 F1C 138.6(14) yes . . .
C317 C333 C360 120.0(14) yes . . .
C333 C360 C335 120.0(14) yes . . .
C331 C335 C360 120.0(12) yes . . .
C181 C180 C185 120.0(5) yes . . .
C180 C181 C182 120.0(5) yes . . .
C180 C181 N4 119.9(5) yes . . .
C182 C181 N4 120.0(5) yes . . .
C181 C182 C183 120.0(5) yes . . .
C182 C183 C184 120.0(6) yes . . .
C183 C184 C185 120.0(7) yes . . .
C180 C185 C184 120.0(5) yes . . .
C180 C185 F4 108.7(9) yes . . .
C184 C185 F4 131.3(9) yes . . .



#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1A H1A1 O39 . . . 2.811(17) 0.910 2.567 95.9 no
N1A H1A2 O43 . . . 2.825(18) 0.910 1.988 152.1 no
N1A H1A2 O45 . . . 2.832(14) 0.910 2.280 118.8 no
N1A H1A3 O39 . . . 2.811(17) 0.910 2.347 111.5 no
N1A H1A3 O56 . . . 2.933(15) 0.910 2.047 164.2 no
N1B H1B1 O41 . . . 2.802(8) 0.910 2.521 98.4 no
N1B H1B1 O42 . . . 2.915(7) 0.910 2.410 115.1 no
N1B H1B2 O41 . . . 2.802(8) 0.910 2.328 112.2 no
N1B H1B3 O47 . . . 3.016(7) 0.910 2.575 110.4 no
N1B H1B3 O55 . . . 2.875(9) 0.910 1.972 171.5 no
N2A H2A1 O49 . . . 3.027(8) 0.910 2.382 127.9 no
N2A H2A2 O40 . . . 2.944(7) 0.910 2.383 119.8 no
N2A H2A2 O41 . . . 2.847(9) 0.910 1.995 155.3 no
N2A H2A3 O42 . . . 3.052(7) 0.910 2.182 159.5 no
N2A H2A3 O55 . . . 2.814(8) 0.910 2.266 118.3 no
N2B H2B1 O48 . . . 2.877(9) 0.910 2.555 101.4 no
N2B H2B1 O53 . . . 3.017(8) 0.910 2.122 167.2 no
N2B H2B2 O48 . . . 2.877(9) 0.910 2.419 111.3 no
N2B H2B2 O51 . . . 2.905(8) 0.910 2.010 167.6 no
N2B H2B3 O46 . . . 2.811(9) 0.910 1.914 167.9 no
N3 H3A O43 . . . 2.810(8) 0.910 2.534 98.0 no
N3 H3B O43 . . . 2.810(8) 0.910 2.347 111.4 no
N3 H3C O39 . . . 2.867(9) 0.910 1.979 164.8 no
N1C H1C1 F1B . . . 2.74(2) 0.910 2.464 97.8 no
N1C H1C1 O44 . . . 2.94(2) 0.910 2.344 122.7 no
N1C H1C2 O43 . . . 2.90(2) 0.910 2.018 163.6 no
N1C H1C3 O39 . . . 2.82(2) 0.910 2.251 119.8 no
N4 H4A O52 . . 1_465 2.997(8) 0.910 2.099 168.9 no
N4 H4B O48 . . 1_465 2.810(8) 0.910 1.919 166.0 no
N4 H4C O46 . . 1_465 2.872(9) 0.910 2.327 118.3 no
N4 H4C O54 . . 1_465 2.959(8) 0.910 2.092 158.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
(m-fluoroanilinium)(trasn-syn-trans-dicyclohexano[18]crown-6)[Ni(dmit)2]
