# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

####################################################################### 
# 
# 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_140228d
_database_code_depnum_ccdc_archive 'CCDC 1427034'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C16 H36 F12 N2 Ni O14 S10'
_chemical_formula_moiety         'C16 H36 F12 N2 Ni O14 S10'
_chemical_formula_weight         1087.75
_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                   8.102(2)
_cell_length_b                   10.826(4)
_cell_length_c                   12.605(4)
_cell_angle_alpha                108.151(5)
_cell_angle_beta                 91.018(3)
_cell_angle_gamma                101.503(5)
_cell_volume                     1025.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3828
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             554.00
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.795

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

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            18659
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_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             4687
_reflns_number_gt                4028
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0629
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4687
_refine_ls_number_parameters     256
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0368P)²+0.0000P] 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          0.001
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.41
_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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
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)
;
S S 0.1246 0.1234
;
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_site_symmetry_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0 0.5 0.5 0.01202(7) Uani 1 1 2 d . . .
S1 S 0.22525(4) 0.78470(4) 0.58958(3) 0.01642(8) Uani 1 2 0 d . . .
S2 S 0.26530(4) 0.34564(4) 0.37825(3) 0.01653(8) Uani 1 2 0 d . . .
S3 S -0.01858(5) 0.45485(4) 0.72912(3) 0.01752(9) Uani 1 2 0 d . . .
S4 S 0.26249(5) 0.92556(4) 0.21529(3) 0.01787(9) Uani 1 2 0 d . . .
S5 S 0.44453(5) 0.72403(4) 0.17288(3) 0.01965(9) Uani 1 2 0 d . . .
F1 F 0.14353(14) 1.06562(10) 0.11207(8) 0.0344(2) Uani 1 2 0 d . . .
F2 F 0.00427(13) 0.86211(11) 0.06694(8) 0.0378(3) Uani 1 2 0 d . . .
F3 F 0.24520(14) 0.90780(10) 0.00257(7) 0.0337(2) Uani 1 2 0 d . . .
F4 F 0.58245(14) 0.85933(10) 0.04529(9) 0.0390(3) Uani 1 2 0 d . . .
F5 F 0.42806(13) 0.66759(11) -0.04485(8) 0.0364(2) Uani 1 2 0 d . . .
F6 F 0.67381(12) 0.68172(11) 0.03184(8) 0.0368(2) Uani 1 2 0 d . . .
O1 O 0.06085(12) 0.69901(9) 0.52162(8) 0.0164(2) Uani 1 2 0 d . . .
O2 O 0.24247(12) 0.48115(10) 0.45330(8) 0.0172(2) Uani 1 2 0 d . . .
O3 O 0.08402(13) 0.53633(10) 0.66386(8) 0.0185(2) Uani 1 2 0 d . . .
O4 O 0.13900(15) 0.94408(12) 0.29523(9) 0.0273(3) Uani 1 2 0 d . . .
O5 O 0.41787(14) 1.02267(11) 0.23881(10) 0.0283(3) Uani 1 2 0 d . . .
O6 O 0.40172(15) 0.58496(11) 0.15564(10) 0.0307(3) Uani 1 2 0 d . . .
O7 O 0.57036(15) 0.80653(12) 0.26085(9) 0.0310(3) Uani 1 2 0 d . . .
N1 N 0.27563(16) 0.77506(12) 0.17013(10) 0.0194(3) Uani 1 2 0 d . . .
C1 C 0.1649(2) 0.87760(17) 0.71970(13) 0.0292(4) Uani 1 2 0 d . . .
C2 C 0.2818(3) 0.9115(2) 0.52947(16) 0.0492(6) Uani 1 2 0 d . . .
C3 C 0.45641(19) 0.38046(16) 0.31490(12) 0.0218(3) Uani 1 2 0 d . . .
C4 C 0.3375(2) 0.26824(16) 0.47057(13) 0.0239(3) Uani 1 2 0 d . . .
C5 C 0.1242(2) 0.36656(18) 0.76614(16) 0.0330(4) Uani 1 2 0 d . . .
C6 C -0.0190(2) 0.57326(18) 0.86408(13) 0.0302(4) Uani 1 2 0 d . . .
C7 C 0.1588(2) 0.94043(16) 0.09126(13) 0.0233(3) Uani 1 2 0 d . . .
C8 C 0.5371(2) 0.73427(16) 0.04394(13) 0.0240(3) Uani 1 2 0 d . . .
H1 H 0.26374 0.94293 0.76338 0.0350 Uiso 1 2 0 calc R . .
H2 H 0.11928 0.81732 0.76126 0.0350 Uiso 1 2 0 calc R . .
H3 H 0.07829 0.92395 0.70647 0.0350 Uiso 1 2 0 calc R . .
H4 H 0.18494 0.95189 0.52517 0.0591 Uiso 1 2 0 calc R . .
H5 H 0.31575 0.87387 0.45394 0.0591 Uiso 1 2 0 calc R . .
H6 H 0.37633 0.9795 0.57573 0.0591 Uiso 1 2 0 calc R . .
H7 H 0.54925 0.42682 0.37339 0.0262 Uiso 1 2 0 calc R . .
H8 H 0.44345 0.43686 0.26909 0.0262 Uiso 1 2 0 calc R . .
H9 H 0.48163 0.29683 0.26738 0.0262 Uiso 1 2 0 calc R . .
H10 H 0.24794 0.24988 0.5183 0.0287 Uiso 1 2 0 calc R . .
H11 H 0.43762 0.32774 0.51754 0.0287 Uiso 1 2 0 calc R . .
H12 H 0.36659 0.18456 0.42663 0.0287 Uiso 1 2 0 calc R . .
H13 H 0.13694 0.29293 0.70017 0.0396 Uiso 1 2 0 calc R . .
H14 H 0.07975 0.33114 0.82507 0.0396 Uiso 1 2 0 calc R . .
H15 H 0.23442 0.427 0.79355 0.0396 Uiso 1 2 0 calc R . .
H16 H -0.0686 0.52712 0.91541 0.0362 Uiso 1 2 0 calc R . .
H17 H -0.08587 0.63732 0.85823 0.0362 Uiso 1 2 0 calc R . .
H18 H 0.09734 0.62042 0.89276 0.0362 Uiso 1 2 0 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_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 O1 2.0408(12) yes . .
Ni1 O1 2.0408(12) yes . 2_566
Ni1 O2 2.0912(11) yes . .
Ni1 O2 2.0912(11) yes . 2_566
Ni1 O3 2.0546(12) yes . .
Ni1 O3 2.0546(12) yes . 2_566
S1 O1 1.5297(9) yes . .
S1 C1 1.7713(16) yes . .
S1 C2 1.754(2) yes . .
S2 O2 1.5268(11) yes . .
S2 C3 1.7821(16) yes . .
S2 C4 1.782(2) yes . .
S3 O3 1.5263(12) yes . .
S3 C5 1.780(2) yes . .
S3 C6 1.7834(16) yes . .
S4 O4 1.4306(13) yes . .
S4 O5 1.4292(11) yes . .
S4 N1 1.5759(14) yes . .
S4 C7 1.8275(19) yes . .
S5 O6 1.4211(13) yes . .
S5 O7 1.4305(11) yes . .
S5 N1 1.5782(15) yes . .
S5 C8 1.8272(18) yes . .
F1 C7 1.330(2) yes . .
F2 C7 1.3348(18) yes . .
F3 C7 1.3209(19) yes . .
F4 C8 1.325(2) yes . .
F5 C8 1.3271(17) yes . .
F6 C8 1.333(2) yes . .
C1 H1 0.980 no . .
C1 H2 0.980 no . .
C1 H3 0.980 no . .
C2 H4 0.980 no . .
C2 H5 0.980 no . .
C2 H6 0.980 no . .
C3 H7 0.980 no . .
C3 H8 0.980 no . .
C3 H9 0.980 no . .
C4 H10 0.980 no . .
C4 H11 0.980 no . .
C4 H12 0.980 no . .
C5 H13 0.980 no . .
C5 H14 0.980 no . .
C5 H15 0.980 no . .
C6 H16 0.980 no . .
C6 H17 0.980 no . .
C6 H18 0.980 no . .

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
O1 Ni1 O1 180.00(6) yes . . 2_566
O1 Ni1 O2 90.64(4) yes . . .
O1 Ni1 O2 89.36(4) yes . . 2_566
O1 Ni1 O3 90.36(4) yes . . .
O1 Ni1 O3 89.64(4) yes . . 2_566
O1 Ni1 O2 89.36(4) yes 2_566 . .
O1 Ni1 O2 90.64(4) yes 2_566 . 2_566
O1 Ni1 O3 89.64(4) yes 2_566 . .
O1 Ni1 O3 90.36(4) yes 2_566 . 2_566
O2 Ni1 O2 180.00(6) yes . . 2_566
O2 Ni1 O3 89.29(4) yes . . .
O2 Ni1 O3 90.71(4) yes . . 2_566
O2 Ni1 O3 90.71(4) yes 2_566 . .
O2 Ni1 O3 89.29(4) yes 2_566 . 2_566
O3 Ni1 O3 180.00(6) yes . . 2_566
O1 S1 C1 105.77(7) yes . . .
O1 S1 C2 103.99(8) yes . . .
C1 S1 C2 99.79(9) yes . . .
O2 S2 C3 104.97(7) yes . . .
O2 S2 C4 105.55(7) yes . . .
C3 S2 C4 98.94(8) yes . . .
O3 S3 C5 104.36(8) yes . . .
O3 S3 C6 103.76(8) yes . . .
C5 S3 C6 98.08(9) yes . . .
O4 S4 O5 117.89(7) yes . . .
O4 S4 N1 110.82(8) yes . . .
O4 S4 C7 103.33(8) yes . . .
O5 S4 N1 116.70(7) yes . . .
O5 S4 C7 105.08(8) yes . . .
N1 S4 C7 100.17(7) yes . . .
O6 S5 O7 118.82(8) yes . . .
O6 S5 N1 108.36(7) yes . . .
O6 S5 C8 103.43(7) yes . . .
O7 S5 N1 115.23(7) yes . . .
O7 S5 C8 104.77(7) yes . . .
N1 S5 C8 104.44(8) yes . . .
Ni1 O1 S1 119.93(7) yes . . .
Ni1 O2 S2 118.18(5) yes . . .
Ni1 O3 S3 117.72(5) yes . . .
S4 N1 S5 124.70(7) yes . . .
S4 C7 F1 108.99(9) yes . . .
S4 C7 F2 110.54(13) yes . . .
S4 C7 F3 112.10(13) yes . . .
F1 C7 F2 108.16(15) yes . . .
F1 C7 F3 108.64(15) yes . . .
F2 C7 F3 108.31(11) yes . . .
S5 C8 F4 111.38(10) yes . . .
S5 C8 F5 110.94(11) yes . . .
S5 C8 F6 109.86(13) yes . . .
F4 C8 F5 108.09(15) yes . . .
F4 C8 F6 108.32(13) yes . . .
F5 C8 F6 108.14(12) yes . . .
S1 C1 H1 109.475 no . . .
S1 C1 H2 109.473 no . . .
S1 C1 H3 109.475 no . . .
H1 C1 H2 109.465 no . . .
H1 C1 H3 109.468 no . . .
H2 C1 H3 109.471 no . . .
S1 C2 H4 109.470 no . . .
S1 C2 H5 109.468 no . . .
S1 C2 H6 109.468 no . . .
H4 C2 H5 109.474 no . . .
H4 C2 H6 109.474 no . . .
H5 C2 H6 109.474 no . . .
S2 C3 H7 109.474 no . . .
S2 C3 H8 109.472 no . . .
S2 C3 H9 109.468 no . . .
H7 C3 H8 109.476 no . . .
H7 C3 H9 109.465 no . . .
H8 C3 H9 109.472 no . . .
S2 C4 H10 109.468 no . . .
S2 C4 H11 109.470 no . . .
S2 C4 H12 109.471 no . . .
H10 C4 H11 109.472 no . . .
H10 C4 H12 109.471 no . . .
H11 C4 H12 109.476 no . . .
S3 C5 H13 109.473 no . . .
S3 C5 H14 109.471 no . . .
S3 C5 H15 109.470 no . . .
H13 C5 H14 109.471 no . . .
H13 C5 H15 109.468 no . . .
H14 C5 H15 109.474 no . . .
S3 C6 H16 109.475 no . . .
S3 C6 H17 109.469 no . . .
S3 C6 H18 109.471 no . . .
H16 C6 H17 109.470 no . . .
H16 C6 H18 109.471 no . . .
H17 C6 H18 109.471 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ni1 O2 S2 -154.52(7) no . . . .
O2 Ni1 O1 S1 -48.41(7) no . . . .
O1 Ni1 O2 S2 -25.48(7) no . . 2_566 2_566
O2 Ni1 O1 S1 131.59(7) no 2_566 . . .
O1 Ni1 O3 S3 140.04(7) no . . . .
O3 Ni1 O1 S1 40.88(7) no . . . .
O1 Ni1 O3 S3 39.96(7) no . . 2_566 2_566
O3 Ni1 O1 S1 -139.12(7) no 2_566 . . .
O1 Ni1 O2 S2 25.48(7) no 2_566 . . .
O2 Ni1 O1 S1 -131.59(7) no . . 2_566 2_566
O1 Ni1 O2 S2 154.52(7) no 2_566 . 2_566 2_566
O2 Ni1 O1 S1 48.41(7) no 2_566 . 2_566 2_566
O1 Ni1 O3 S3 -39.96(7) no 2_566 . . .
O3 Ni1 O1 S1 139.12(7) no . . 2_566 2_566
O1 Ni1 O3 S3 -140.04(7) no 2_566 . 2_566 2_566
O3 Ni1 O1 S1 -40.88(7) no 2_566 . 2_566 2_566
O2 Ni1 O3 S3 -129.33(7) no . . . .
O3 Ni1 O2 S2 115.13(7) no . . . .
O2 Ni1 O3 S3 -50.67(7) no . . 2_566 2_566
O3 Ni1 O2 S2 -64.87(7) no 2_566 . . .
O2 Ni1 O3 S3 50.67(7) no 2_566 . . .
O3 Ni1 O2 S2 64.87(7) no . . 2_566 2_566
O2 Ni1 O3 S3 129.33(7) no 2_566 . 2_566 2_566
O3 Ni1 O2 S2 -115.13(7) no 2_566 . 2_566 2_566
C1 S1 O1 Ni1 -105.30(9) no . . . .
C2 S1 O1 Ni1 150.08(9) no . . . .
C3 S2 O2 Ni1 158.76(8) no . . . .
C4 S2 O2 Ni1 -97.28(8) no . . . .
C5 S3 O3 Ni1 118.62(8) no . . . .
C6 S3 O3 Ni1 -139.14(8) no . . . .
O4 S4 N1 S5 -125.43(10) no . . . .
O4 S4 C7 F1 68.44(11) no . . . .
O4 S4 C7 F2 -50.30(12) no . . . .
O4 S4 C7 F3 -171.25(10) no . . . .
O5 S4 N1 S5 13.28(14) no . . . .
O5 S4 C7 F1 -55.73(12) no . . . .
O5 S4 C7 F2 -174.47(10) no . . . .
O5 S4 C7 F3 64.58(11) no . . . .
N1 S4 C7 F1 -177.13(10) no . . . .
N1 S4 C7 F2 64.13(11) no . . . .
N1 S4 C7 F3 -56.82(11) no . . . .
C7 S4 N1 S5 125.98(10) no . . . .
O6 S5 N1 S4 163.68(10) no . . . .
O6 S5 C8 F4 179.02(10) no . . . .
O6 S5 C8 F5 58.56(13) no . . . .
O6 S5 C8 F6 -60.95(10) no . . . .
O7 S5 N1 S4 27.79(13) no . . . .
O7 S5 C8 F4 -55.84(13) no . . . .
O7 S5 C8 F5 -176.30(11) no . . . .
O7 S5 C8 F6 64.18(11) no . . . .
N1 S5 C8 F4 65.70(11) no . . . .
N1 S5 C8 F5 -54.76(13) no . . . .
N1 S5 C8 F6 -174.28(8) no . . . .
C8 S5 N1 S4 -86.56(11) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ni1 S1 3.1016(9) no . 2_566
Ni1 S2 3.1176(7) no . 2_566
Ni1 S3 3.0770(10) no . 2_566
S1 O2 3.2317(14) no . .
S1 O3 3.1297(15) no . .
S2 O1 2.9662(12) no . 2_566
S2 O3 3.4257(15) no . 2_566
S3 O1 3.0553(13) no . 2_566
S3 O2 3.2254(14) no . 2_566
S4 F4 3.4361(14) no . .
S4 O7 3.1471(16) no . .
S5 O5 3.1306(16) no . .
F1 O4 2.9899(19) no . .
F1 O5 2.9082(19) no . .
F2 O4 2.8584(17) no . .
F2 N1 2.984(2) no . .
F3 F4 2.9541(19) no . .
F3 F5 3.1487(19) no . .
F3 O5 3.0368(16) no . .
F3 N1 2.933(2) no . .
F3 C8 3.425(2) no . .
F4 O5 3.0370(17) no . .
F4 O7 2.9452(19) no . .
F4 N1 3.1011(18) no . .
F5 O6 2.930(2) no . .
F5 N1 2.9916(17) no . .
F6 O6 2.9346(17) no . .
F6 O7 2.9948(16) no . .
O1 C4 3.316(2) no . 2_566
O3 C1 3.460(2) no . .
O5 O7 2.937(2) no . .
S1 O5 3.4570(13) no . 2_676
S3 O6 3.4566(15) no . 2_566
S3 N1 3.4844(16) no . 2_566
F1 F1 3.3701(16) no . 2_575
F1 F2 2.9181(18) no . 2_575
F1 F3 3.5424(18) no . 2_575
F1 F4 3.1566(17) no . 2_675
F1 C1 3.333(2) no . 2_576
F1 C7 3.490(2) no . 2_575
F2 F1 2.9181(18) no . 2_575
F2 F4 3.4169(19) no . 1_455
F2 F6 2.9175(15) no . 1_455
F2 C6 3.334(2) no . 1_554
F3 F1 3.5424(18) no . 2_575
F3 F4 2.8710(17) no . 2_675
F3 C1 3.514(2) no . 1_554
F4 F1 3.1566(17) no . 2_675
F4 F2 3.4169(19) no . 1_655
F4 F3 2.8710(17) no . 2_675
F4 C7 3.563(2) no . 2_675
F5 O6 3.2435(18) no . 2_665
F5 C3 3.455(2) no . 2_665
F6 F2 2.9175(15) no . 1_655
F6 O6 3.0475(15) no . 2_665
F6 C5 3.234(3) no . 2_666
F6 C6 3.443(2) no . 1_654
O2 C3 3.5065(18) no . 2_666
O4 C1 3.454(3) no . 2_576
O4 C2 3.297(3) no . .
O4 C4 3.5464(19) no . 1_565
O4 C5 3.452(2) no . 2_566
O5 S1 3.4570(13) no . 2_676
O5 C1 3.316(2) no . 2_676
O5 C2 3.566(3) no . 2_676
O5 C4 3.456(2) no . 1_565
O6 S3 3.4566(15) no . 2_566
O6 F5 3.2435(18) no . 2_665
O6 F6 3.0475(15) no . 2_665
O6 C3 3.501(2) no . .
O6 C6 3.194(2) no . 2_566
O7 C1 3.590(2) no . 2_676
O7 C2 3.338(2) no . 2_676
O7 C5 3.352(3) no . 2_666
N1 S3 3.4844(16) no . 2_566
N1 C5 3.517(2) no . 2_566
C1 F1 3.333(2) no . 2_576
C1 F3 3.514(2) no . 1_556
C1 O4 3.454(3) no . 2_576
C1 O5 3.316(2) no . 2_676
C1 O7 3.590(2) no . 2_676
C2 O4 3.297(3) no . .
C2 O5 3.566(3) no . 2_676
C2 O7 3.338(2) no . 2_676
C3 F5 3.455(2) no . 2_665
C3 O2 3.5065(18) no . 2_666
C3 O6 3.501(2) no . .
C4 O4 3.5464(19) no . 1_545
C4 O5 3.456(2) no . 1_545
C5 F6 3.234(3) no . 2_666
C5 O4 3.452(2) no . 2_566
C5 O7 3.352(3) no . 2_666
C5 N1 3.517(2) no . 2_566
C6 F2 3.334(2) no . 1_556
C6 F6 3.443(2) no . 1_456
C6 O6 3.194(2) no . 2_566
C7 F1 3.490(2) no . 2_575
C7 F4 3.563(2) no . 2_675
S2 H2 3.4049 no . 2_566
S2 H3 3.4813 no . 2_566
S2 H17 3.3658 no . 2_566
O1 H1 3.4697 no . .
O1 H2 2.8785 no . .
O1 H3 2.7740 no . .
O1 H4 2.7077 no . .
O1 H5 2.8436 no . .
O1 H6 3.4309 no . .
O1 H10 2.7384 no . 2_566
O1 H13 3.2311 no . 2_566
O2 H7 2.8002 no . .
O2 H8 2.8328 no . .
O2 H9 3.4667 no . .
O2 H10 2.8745 no . .
O2 H11 2.7845 no . .
O2 H12 3.4729 no . .
O3 H2 2.8560 no . .
O3 H10 3.5959 no . .
O3 H13 2.9209 no . .
O3 H14 3.4423 no . .
O3 H15 2.6959 no . .
O3 H16 3.4467 no . .
O3 H17 2.8537 no . .
O3 H18 2.7347 no . .
C1 H4 2.8065 no . .
C1 H5 3.5775 no . .
C1 H6 2.8370 no . .
C2 H1 2.8706 no . .
C2 H2 3.5730 no . .
C2 H3 2.7833 no . .
C3 H10 3.5895 no . .
C3 H11 2.7858 no . .
C3 H12 2.8797 no . .
C4 H7 2.7571 no . .
C4 H8 3.5861 no . .
C4 H9 2.9113 no . .
C4 H13 3.3084 no . .
C5 H10 3.2432 no . .
C5 H16 2.8548 no . .
C5 H17 3.5742 no . .
C5 H18 2.7686 no . .
C6 H2 3.3046 no . .
C6 H13 3.5762 no . .
C6 H14 2.7927 no . .
C6 H15 2.8277 no . .
H1 H4 3.0937 no . .
H1 H6 2.6645 no . .
H2 H17 2.8842 no . .
H2 H18 3.0633 no . .
H3 H4 2.5411 no . .
H3 H6 3.0146 no . .
H7 H11 2.4811 no . .
H7 H12 3.0171 no . .
H8 H17 3.1173 no . 2_566
H9 H11 3.1004 no . .
H9 H12 2.7405 no . .
H10 H13 2.4199 no . .
H10 H15 3.4174 no . .
H11 H13 3.4277 no . .
H14 H16 2.6083 no . .
H14 H18 2.9511 no . .
H15 H16 3.1176 no . .
H15 H18 2.5548 no . .
S1 H7 3.3322 no . 2_666
S1 H9 3.3682 no . 2_666
S1 H11 3.3464 no . 2_666
S1 H12 3.2734 no . 2_666
S2 H7 3.4173 no . 2_666
S4 H3 3.4841 no . 2_576
S4 H5 3.2631 no . .
S4 H12 3.1612 no . 1_565
S4 H14 3.4155 no . 2_566
S5 H15 3.4214 no . 2_666
S5 H16 3.5495 no . 2_566
F1 H2 2.9369 no . 2_576
F1 H3 2.9224 no . 2_576
F1 H9 3.4093 no . 1_565
F1 H17 3.2490 no . 2_576
F2 H1 3.5950 no . 2_576
F2 H3 3.2455 no . 2_576
F2 H14 2.8165 no . 2_566
F2 H16 3.4553 no . 1_554
F2 H17 2.9344 no . 1_554
F2 H18 3.0825 no . 1_554
F3 H1 3.1568 no . 1_554
F3 H2 2.9812 no . 1_554
F3 H17 3.5290 no . 1_554
F3 H18 2.9668 no . 1_554
F4 H1 2.7504 no . 2_676
F5 H8 2.9890 no . 2_665
F5 H9 3.0308 no . 2_665
F5 H15 2.8889 no . 1_554
F5 H18 2.6810 no . 1_554
F6 H13 3.5928 no . 2_666
F6 H14 2.7200 no . 2_666
F6 H15 2.9474 no . 2_666
F6 H16 3.0466 no . 1_654
F6 H17 2.9462 no . 1_654
O2 H7 2.5407 no . 2_666
O2 H11 2.9132 no . 2_666
O3 H7 2.9835 no . 2_666
O3 H9 3.5747 no . 2_666
O4 H3 2.4823 no . 2_576
O4 H4 2.8884 no . .
O4 H5 2.8125 no . .
O4 H10 3.5485 no . 1_565
O4 H12 2.8655 no . 1_565
O4 H13 3.0650 no . 2_566
O4 H14 3.0498 no . 2_566
O5 H1 2.5336 no . 2_676
O5 H5 3.5921 no . .
O5 H6 2.8561 no . 2_676
O5 H9 2.8145 no . 1_565
O5 H12 2.5670 no . 1_565
O6 H8 2.5214 no . .
O6 H15 3.0420 no . 2_666
O6 H16 2.7367 no . 2_566
O6 H17 3.1041 no . 2_566
O7 H1 2.8867 no . 2_676
O7 H3 3.5613 no . 2_676
O7 H4 3.3753 no . 2_676
O7 H5 3.2223 no . .
O7 H6 2.5282 no . 2_676
O7 H10 3.4003 no . 2_666
O7 H11 3.5241 no . 2_666
O7 H13 2.8863 no . 2_666
O7 H14 3.4955 no . 2_666
O7 H15 3.1491 no . 2_666
N1 H5 3.3888 no . .
N1 H14 2.8887 no . 2_566
N1 H16 3.1980 no . 2_566
N1 H18 3.5103 no . 1_554
C2 H5 3.5673 no . 2_676
C2 H6 3.2595 no . 2_676
C2 H12 3.5358 no . 1_565
C2 H12 3.3144 no . 2_666
C3 H11 3.1423 no . 2_666
C3 H15 3.5075 no . 2_666
C4 H7 3.2080 no . 2_666
C6 H16 3.3955 no . 2_567
C7 H3 3.3635 no . 2_576
C7 H18 3.5181 no . 1_554
H1 F2 3.5950 no . 2_576
H1 F3 3.1568 no . 1_556
H1 F4 2.7504 no . 2_676
H1 O5 2.5336 no . 2_676
H1 O7 2.8867 no . 2_676
H1 H9 3.5609 no . 2_666
H2 F1 2.9369 no . 2_576
H2 F3 2.9812 no . 1_556
H3 S4 3.4841 no . 2_576
H3 F1 2.9224 no . 2_576
H3 F2 3.2455 no . 2_576
H3 O4 2.4823 no . 2_576
H3 O7 3.5613 no . 2_676
H3 C7 3.3635 no . 2_576
H4 O4 2.8884 no . .
H4 O7 3.3753 no . 2_676
H4 H4 3.4723 no . 2_576
H4 H10 3.1928 no . 1_565
H4 H12 3.2541 no . 1_565
H5 S4 3.2631 no . .
H5 O4 2.8125 no . .
H5 O5 3.5921 no . .
H5 O7 3.2223 no . .
H5 N1 3.3888 no . .
H5 C2 3.5673 no . 2_676
H5 H5 3.5170 no . 2_676
H5 H6 2.7761 no . 2_676
H5 H11 3.3299 no . 2_666
H5 H12 3.4315 no . 1_565
H5 H12 3.2241 no . 2_666
H6 O5 2.8561 no . 2_676
H6 O7 2.5282 no . 2_676
H6 C2 3.2595 no . 2_676
H6 H5 2.7761 no . 2_676
H6 H6 2.8577 no . 2_676
H6 H10 3.5612 no . 1_565
H6 H12 3.3363 no . 1_565
H6 H12 2.9897 no . 2_666
H7 S1 3.3322 no . 2_666
H7 S2 3.4173 no . 2_666
H7 O2 2.5407 no . 2_666
H7 O3 2.9835 no . 2_666
H7 C4 3.2080 no . 2_666
H7 H7 3.2832 no . 2_666
H7 H10 3.3858 no . 2_666
H7 H11 2.5628 no . 2_666
H7 H15 3.3323 no . 2_666
H8 F5 2.9890 no . 2_665
H8 O6 2.5214 no . .
H8 H11 3.0520 no . 2_666
H8 H15 2.9784 no . 2_666
H9 S1 3.3682 no . 2_666
H9 F1 3.4093 no . 1_545
H9 F5 3.0308 no . 2_665
H9 O3 3.5747 no . 2_666
H9 O5 2.8145 no . 1_545
H9 H1 3.5609 no . 2_666
H10 O4 3.5485 no . 1_545
H10 O7 3.4003 no . 2_666
H10 H4 3.1928 no . 1_545
H10 H6 3.5612 no . 1_545
H10 H7 3.3858 no . 2_666
H11 S1 3.3464 no . 2_666
H11 O2 2.9132 no . 2_666
H11 O7 3.5241 no . 2_666
H11 C3 3.1423 no . 2_666
H11 H5 3.3299 no . 2_666
H11 H7 2.5628 no . 2_666
H11 H8 3.0520 no . 2_666
H12 S1 3.2734 no . 2_666
H12 S4 3.1612 no . 1_545
H12 O4 2.8655 no . 1_545
H12 O5 2.5670 no . 1_545
H12 C2 3.5358 no . 1_545
H12 C2 3.3144 no . 2_666
H12 H4 3.2541 no . 1_545
H12 H5 3.4315 no . 1_545
H12 H5 3.2241 no . 2_666
H12 H6 3.3363 no . 1_545
H12 H6 2.9897 no . 2_666
H13 F6 3.5928 no . 2_666
H13 O4 3.0650 no . 2_566
H13 O7 2.8863 no . 2_666
H14 S4 3.4155 no . 2_566
H14 F2 2.8165 no . 2_566
H14 F6 2.7200 no . 2_666
H14 O4 3.0498 no . 2_566
H14 O7 3.4955 no . 2_666
H14 N1 2.8887 no . 2_566
H14 H16 3.1626 no . 2_567
H15 S5 3.4214 no . 2_666
H15 F5 2.8889 no . 1_556
H15 F6 2.9474 no . 2_666
H15 O6 3.0420 no . 2_666
H15 O7 3.1491 no . 2_666
H15 C3 3.5075 no . 2_666
H15 H7 3.3323 no . 2_666
H15 H8 2.9784 no . 2_666
H16 S5 3.5495 no . 2_566
H16 F2 3.4553 no . 1_556
H16 F6 3.0466 no . 1_456
H16 O6 2.7367 no . 2_566
H16 N1 3.1980 no . 2_566
H16 C6 3.3955 no . 2_567
H16 H14 3.1626 no . 2_567
H16 H16 2.6617 no . 2_567
H16 H18 3.2757 no . 2_567
H17 F1 3.2490 no . 2_576
H17 F2 2.9344 no . 1_556
H17 F3 3.5290 no . 1_556
H17 F6 2.9462 no . 1_456
H17 O6 3.1041 no . 2_566
H18 F2 3.0825 no . 1_556
H18 F3 2.9668 no . 1_556
H18 F5 2.6810 no . 1_556
H18 N1 3.5103 no . 1_556
H18 C7 3.5181 no . 1_556
H18 H16 3.2757 no . 2_567

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

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_140228c
_database_code_depnum_ccdc_archive 'CCDC 1427035'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C16 H18 F12 N8 Ni O8 S4'
_chemical_formula_moiety         'C16 H18 F12 N8 Ni O8 S4'
_chemical_formula_weight         865.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.866(3)
_cell_length_b                   15.203(5)
_cell_length_c                   12.895(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.443(6)
_cell_angle_gamma                90.0000
_cell_volume                     1675.3(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5519
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.87
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.240
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868.00
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.797

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

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            28887
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_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             3986
_reflns_number_gt                3600
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1140
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3986
_refine_ls_number_parameters     223
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0456P)²+0.8820P] 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          0.000
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.430
_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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
Ni Ni 0.3393 1.1124
;
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)
;

#==============================================================================
# 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 0.5000 1.0000 0.5000 0.02322(14) Uani 1.0 2 d . . .
S1 S -0.08953(8) 0.97123(5) 0.23322(6) 0.03165(18) Uani 1.0 4 d . . .
S2 S 0.00682(8) 0.82333(4) 0.13775(6) 0.03220(18) Uani 1.0 4 d . . .
F1 F -0.3119(3) 1.02677(14) 0.06882(16) 0.0590(6) Uani 1.0 4 d . . .
F2 F -0.3722(3) 1.0228(2) 0.21804(19) 0.0815(8) Uani 1.0 4 d . . .
F3 F -0.3590(3) 0.90321(16) 0.1335(2) 0.0756(7) Uani 1.0 4 d . . .
F4 F 0.2661(2) 0.73624(11) 0.16256(16) 0.0465(5) Uani 1.0 4 d . . .
F5 F 0.2717(3) 0.83251(15) 0.28499(17) 0.0664(7) Uani 1.0 4 d . . .
F6 F 0.2857(3) 0.87277(13) 0.1288(2) 0.0660(7) Uani 1.0 4 d . . .
O1 O -0.0927(3) 0.92174(14) 0.32624(17) 0.0434(6) Uani 1.0 4 d . . .
O2 O -0.0368(3) 1.05993(13) 0.24703(19) 0.0458(6) Uani 1.0 4 d . . .
O3 O -0.0306(3) 0.79977(17) 0.02728(18) 0.0586(7) Uani 1.0 4 d . . .
O4 O -0.0448(3) 0.76717(14) 0.2095(3) 0.0519(7) Uani 1.0 4 d . . .
N1 N 0.3123(3) 0.92589(15) 0.51423(18) 0.0292(5) Uani 1.0 4 d . . .
N2 N 0.5898(3) 0.89234(15) 0.43812(17) 0.0288(5) Uani 1.0 4 d . . .
N3 N 0.3803(3) 1.03785(15) 0.34623(17) 0.0280(5) Uani 1.0 4 d . . .
N4 N -0.0177(3) 0.92524(15) 0.1486(2) 0.0380(6) Uani 1.0 4 d . . .
C1 C 0.0901(4) 0.8250(3) 0.5389(3) 0.0465(8) Uani 1.0 4 d . . .
C2 C 0.2145(4) 0.88218(18) 0.5249(2) 0.0304(6) Uani 1.0 4 d . . .
C3 C 0.6817(4) 0.75164(18) 0.3604(3) 0.0394(7) Uani 1.0 4 d . . .
C4 C 0.6304(4) 0.83088(17) 0.4040(2) 0.0279(6) Uani 1.0 4 d . . .
C5 C 0.2616(4) 1.0936(2) 0.1523(3) 0.0383(7) Uani 1.0 4 d . . .
C6 C 0.3275(3) 1.06217(17) 0.2616(2) 0.0271(6) Uani 1.0 4 d . . .
C7 C -0.2949(4) 0.9817(3) 0.1594(3) 0.0437(8) Uani 1.0 4 d . . .
C8 C 0.2195(4) 0.81653(18) 0.1812(3) 0.0360(7) Uani 1.0 4 d . . .
H1 H -0.0076 0.8586 0.5258 0.0557 Uiso 1.0 4 calc R . .
H2 H 0.1177 0.8020 0.6125 0.0557 Uiso 1.0 4 calc R . .
H3 H 0.0764 0.7761 0.4878 0.0557 Uiso 1.0 4 calc R . .
H4 H 0.7535 0.7675 0.3172 0.0472 Uiso 1.0 4 calc R . .
H5 H 0.5907 0.7209 0.3149 0.0472 Uiso 1.0 4 calc R . .
H6 H 0.7356 0.7130 0.4195 0.0472 Uiso 1.0 4 calc R . .
H7 H 0.1669 1.1279 0.1491 0.0460 Uiso 1.0 4 calc R . .
H8 H 0.2350 1.0432 0.1033 0.0460 Uiso 1.0 4 calc R . .
H9 H 0.3384 1.1307 0.1307 0.0460 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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 N1 2.058(3) yes . .
Ni1 N1 2.058(3) yes . 3_676
Ni1 N2 2.071(3) yes . .
Ni1 N2 2.071(3) yes . 3_676
Ni1 N3 2.066(2) yes . .
Ni1 N3 2.066(2) yes . 3_676
S1 O1 1.423(3) yes . .
S1 O2 1.423(3) yes . .
S1 N4 1.567(3) yes . .
S1 C7 1.823(4) yes . .
S2 O3 1.420(3) yes . .
S2 O4 1.422(3) yes . .
S2 N4 1.576(3) yes . .
S2 C8 1.821(3) yes . .
F1 C7 1.327(4) yes . .
F2 C7 1.307(5) yes . .
F3 C7 1.326(5) yes . .
F4 C8 1.331(4) yes . .
F5 C8 1.317(4) yes . .
F6 C8 1.321(4) yes . .
N1 C2 1.130(4) yes . .
N2 C4 1.132(4) yes . .
N3 C6 1.129(4) yes . .
C1 C2 1.452(5) yes . .
C3 C4 1.453(5) yes . .
C5 C6 1.456(4) yes . .
C1 H1 0.980 no . .
C1 H2 0.980 no . .
C1 H3 0.980 no . .
C3 H4 0.980 no . .
C3 H5 0.980 no . .
C3 H6 0.980 no . .
C5 H7 0.980 no . .
C5 H8 0.980 no . .
C5 H9 0.980 no . .

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
N1 Ni1 N1 180.00(13) yes . . 3_676
N1 Ni1 N2 90.27(10) yes . . .
N1 Ni1 N2 89.73(10) yes . . 3_676
N1 Ni1 N3 90.99(9) yes . . .
N1 Ni1 N3 89.01(9) yes . . 3_676
N1 Ni1 N2 89.73(10) yes 3_676 . .
N1 Ni1 N2 90.27(10) yes 3_676 . 3_676
N1 Ni1 N3 89.01(9) yes 3_676 . .
N1 Ni1 N3 90.99(9) yes 3_676 . 3_676
N2 Ni1 N2 180.00(13) yes . . 3_676
N2 Ni1 N3 90.13(9) yes . . .
N2 Ni1 N3 89.87(9) yes . . 3_676
N2 Ni1 N3 89.87(9) yes 3_676 . .
N2 Ni1 N3 90.13(9) yes 3_676 . 3_676
N3 Ni1 N3 180.00(14) yes . . 3_676
O1 S1 O2 118.39(14) yes . . .
O1 S1 N4 117.03(14) yes . . .
O1 S1 C7 104.20(16) yes . . .
O2 S1 N4 109.21(15) yes . . .
O2 S1 C7 103.39(15) yes . . .
N4 S1 C7 102.10(15) yes . . .
O3 S2 O4 118.18(16) yes . . .
O3 S2 N4 109.63(15) yes . . .
O3 S2 C8 103.90(16) yes . . .
O4 S2 N4 117.19(16) yes . . .
O4 S2 C8 104.60(14) yes . . .
N4 S2 C8 100.63(13) yes . . .
Ni1 N1 C2 176.5(3) yes . . .
Ni1 N2 C4 175.7(3) yes . . .
Ni1 N3 C6 173.6(3) yes . . .
S1 N4 S2 126.26(19) yes . . .
N1 C2 C1 179.3(3) yes . . .
N2 C4 C3 179.6(4) yes . . .
N3 C6 C5 179.2(4) yes . . .
S1 C7 F1 111.6(3) yes . . .
S1 C7 F2 110.1(3) yes . . .
S1 C7 F3 110.7(3) yes . . .
F1 C7 F2 108.0(3) yes . . .
F1 C7 F3 107.6(3) yes . . .
F2 C7 F3 108.7(4) yes . . .
S2 C8 F4 109.99(19) yes . . .
S2 C8 F5 110.9(3) yes . . .
S2 C8 F6 111.73(19) yes . . .
F4 C8 F5 108.1(3) yes . . .
F4 C8 F6 107.5(3) yes . . .
F5 C8 F6 108.5(3) yes . . .
C2 C1 H1 109.471 no . . .
C2 C1 H2 109.465 no . . .
C2 C1 H3 109.475 no . . .
H1 C1 H2 109.473 no . . .
H1 C1 H3 109.471 no . . .
H2 C1 H3 109.472 no . . .
C4 C3 H4 109.473 no . . .
C4 C3 H5 109.474 no . . .
C4 C3 H6 109.469 no . . .
H4 C3 H5 109.469 no . . .
H4 C3 H6 109.466 no . . .
H5 C3 H6 109.477 no . . .
C6 C5 H7 109.467 no . . .
C6 C5 H8 109.470 no . . .
C6 C5 H9 109.475 no . . .
H7 C5 H8 109.474 no . . .
H7 C5 H9 109.473 no . . .
H8 C5 H9 109.469 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 S1 N4 S2 18.8(3) no . . . .
O1 S1 C7 F1 -179.8(2) no . . . .
O1 S1 C7 F2 60.3(3) no . . . .
O1 S1 C7 F3 -59.9(3) no . . . .
O2 S1 N4 S2 156.78(17) no . . . .
O2 S1 C7 F1 55.8(3) no . . . .
O2 S1 C7 F2 -64.0(3) no . . . .
O2 S1 C7 F3 175.7(3) no . . . .
N4 S1 C7 F1 -57.6(3) no . . . .
N4 S1 C7 F2 -177.4(2) no . . . .
N4 S1 C7 F3 62.3(3) no . . . .
C7 S1 N4 S2 -94.2(2) no . . . .
O3 S2 N4 S1 140.16(19) no . . . .
O3 S2 C8 F4 -57.2(3) no . . . .
O3 S2 C8 F5 -176.75(18) no . . . .
O3 S2 C8 F6 62.0(3) no . . . .
O4 S2 N4 S1 1.8(3) no . . . .
O4 S2 C8 F4 67.3(3) no . . . .
O4 S2 C8 F5 -52.2(2) no . . . .
O4 S2 C8 F6 -173.40(19) no . . . .
N4 S2 C8 F4 -170.7(2) no . . . .
N4 S2 C8 F5 69.8(2) no . . . .
N4 S2 C8 F6 -51.4(3) no . . . .
C8 S2 N4 S1 -110.8(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ni1 C2 3.186(3) no . 3_676
Ni1 C4 3.200(3) no . 3_676
Ni1 C6 3.190(3) no . 3_676
S1 O4 3.153(3) no . .
S2 F3 3.450(3) no . .
S2 O1 3.173(3) no . .
F1 O2 2.915(3) no . .
F1 N4 2.969(4) no . .
F2 O1 2.933(4) no . .
F2 O2 2.951(4) no . .
F3 O1 2.950(3) no . .
F3 O4 3.397(4) no . .
F3 N4 2.999(4) no . .
F4 O3 2.907(3) no . .
F4 O4 3.012(4) no . .
F5 O4 2.890(4) no . .
F5 N4 3.043(4) no . .
F6 O3 2.975(4) no . .
F6 N4 2.881(4) no . .
O1 O4 2.882(4) no . .
F1 F1 3.433(3) no . 3_475
F1 F3 3.521(3) no . 3_475
F1 F6 3.032(4) no . 3_575
F1 C5 3.514(4) no . 3_575
F2 N1 3.440(4) no . 3_576
F2 N2 3.551(4) no . 1_455
F2 N3 3.088(4) no . 1_455
F2 C2 3.544(4) no . 3_576
F2 C5 3.310(5) no . 1_455
F2 C6 2.926(4) no . 1_455
F3 F1 3.521(3) no . 3_475
F3 F6 3.168(4) no . 1_455
F4 O2 3.580(3) no . 2_545
F4 N2 3.497(3) no . 4_464
F4 N3 3.273(3) no . 2_545
F4 C4 3.387(4) no . 4_464
F4 C5 3.283(4) no . 2_545
F4 C6 3.013(4) no . 2_545
F5 N1 3.212(4) no . .
F5 N2 3.117(3) no . .
F5 N3 3.300(4) no . .
F5 C2 3.351(4) no . .
F5 C4 3.142(4) no . .
F5 C6 3.551(4) no . .
F6 F1 3.032(4) no . 3_575
F6 F3 3.168(4) no . 1_655
F6 C5 3.382(4) no . .
F6 C6 3.320(4) no . .
O1 N2 3.516(4) no . 1_455
O1 C1 3.153(4) no . .
O1 C2 3.260(4) no . .
O1 C3 3.369(4) no . 1_455
O1 C4 3.201(4) no . 1_455
O2 F4 3.580(3) no . 2_555
O2 N3 3.592(4) no . .
O2 C1 3.405(5) no . 3_576
O2 C3 3.334(4) no . 2_555
O2 C5 3.236(5) no . .
O2 C6 3.185(4) no . .
O3 N2 3.413(4) no . 4_464
O3 C2 3.567(4) no . 4_464
O3 C3 3.308(5) no . 4_464
O3 C4 3.117(4) no . 4_464
O3 C5 3.108(4) no . 3_575
O4 C2 3.560(4) no . 4_464
O4 C3 3.497(5) no . 1_455
N1 F2 3.440(4) no . 3_576
N1 F5 3.212(4) no . .
N2 F2 3.551(4) no . 1_655
N2 F4 3.497(3) no . 4_565
N2 F5 3.117(3) no . .
N2 O1 3.516(4) no . 1_655
N2 O3 3.413(4) no . 4_565
N3 F2 3.088(4) no . 1_655
N3 F4 3.273(3) no . 2_555
N3 F5 3.300(4) no . .
N3 O2 3.592(4) no . .
N4 C5 3.552(5) no . .
C1 O1 3.153(4) no . .
C1 O2 3.405(5) no . 3_576
C2 F2 3.544(4) no . 3_576
C2 F5 3.351(4) no . .
C2 O1 3.260(4) no . .
C2 O3 3.567(4) no . 4_565
C2 O4 3.560(4) no . 4_565
C3 O1 3.369(4) no . 1_655
C3 O2 3.334(4) no . 2_545
C3 O3 3.308(5) no . 4_565
C3 O4 3.497(5) no . 1_655
C4 F4 3.387(4) no . 4_565
C4 F5 3.142(4) no . .
C4 O1 3.201(4) no . 1_655
C4 O3 3.117(4) no . 4_565
C5 F1 3.514(4) no . 3_575
C5 F2 3.310(5) no . 1_655
C5 F4 3.283(4) no . 2_555
C5 F6 3.382(4) no . .
C5 O2 3.236(5) no . .
C5 O3 3.108(4) no . 3_575
C5 N4 3.552(5) no . .
C6 F2 2.926(4) no . 1_655
C6 F4 3.013(4) no . 2_555
C6 F5 3.551(4) no . .
C6 F6 3.320(4) no . .
C6 O2 3.185(4) no . .
N1 H1 3.0562 no . .
N1 H2 3.0495 no . .
N1 H3 3.0496 no . .
N2 H4 3.0566 no . .
N2 H5 3.0530 no . .
N2 H6 3.0535 no . .
N3 H7 3.0581 no . .
N3 H8 3.0541 no . .
N3 H9 3.0502 no . .
F1 H6 2.9062 no . 2_555
F1 H8 2.7075 no . 3_575
F1 H9 3.4765 no . 3_575
F2 H8 3.4160 no . 1_455
F2 H9 3.0009 no . 1_455
F3 H2 3.1333 no . 4_464
F3 H3 3.2729 no . 4_464
F3 H4 3.0995 no . 1_455
F3 H9 3.4984 no . 3_575
F4 H1 3.3313 no . 4_564
F4 H2 3.3972 no . 4_564
F4 H5 3.0311 no . .
F4 H6 3.1686 no . 4_464
F4 H7 2.8624 no . 2_545
F4 H9 3.4426 no . 2_545
F5 H5 3.2320 no . .
F5 H7 3.2324 no . 2_545
F5 H9 3.4801 no . 2_545
F6 H6 2.9227 no . 4_464
F6 H8 2.6354 no . .
O1 H1 2.6612 no . .
O1 H3 3.1355 no . .
O1 H4 2.6995 no . 1_455
O2 H1 3.1074 no . 3_576
O2 H2 2.9820 no . 3_576
O2 H5 2.5799 no . 2_555
O2 H6 3.3351 no . 2_555
O2 H7 2.6714 no . .
O2 H8 3.4180 no . .
O3 H3 3.5758 no . 4_464
O3 H5 3.2127 no . 4_464
O3 H6 3.0472 no . 4_464
O3 H7 2.5261 no . 3_575
O3 H8 3.1930 no . 3_575
O3 H9 3.1231 no . 3_575
O4 H2 3.1035 no . 4_464
O4 H3 3.4637 no . .
O4 H4 2.5393 no . 1_455
O4 H9 3.1448 no . 2_545
N2 H1 3.4830 no . 1_655
N4 H7 3.4879 no . .
N4 H8 3.0451 no . .
N4 H8 3.3405 no . 3_575
C1 H6 3.5454 no . 1_455
C3 H1 3.4134 no . 1_655
C3 H2 3.1990 no . 4_564
C3 H3 3.4669 no . 1_655
C3 H7 3.5924 no . 2_545
C4 H1 3.2034 no . 1_655
C7 H8 3.5858 no . 3_575
C8 H5 3.5907 no . .
C8 H6 3.4449 no . 4_464
C8 H7 3.5848 no . 2_545
H1 F4 3.3313 no . 4_465
H1 O1 2.6612 no . .
H1 O2 3.1074 no . 3_576
H1 N2 3.4830 no . 1_455
H1 C3 3.4134 no . 1_455
H1 C4 3.2034 no . 1_455
H1 H4 3.2566 no . 1_455
H1 H6 3.2083 no . 1_455
H2 F3 3.1333 no . 4_565
H2 F4 3.3972 no . 4_465
H2 O2 2.9820 no . 3_576
H2 O4 3.1035 no . 4_565
H2 C3 3.1990 no . 4_465
H2 H4 2.7999 no . 4_465
H2 H5 2.7059 no . 4_465
H3 F3 3.2729 no . 4_565
H3 O1 3.1355 no . .
H3 O3 3.5758 no . 4_565
H3 O4 3.4637 no . .
H3 C3 3.4669 no . 1_455
H3 H4 3.1143 no . 1_455
H3 H6 3.0665 no . 1_455
H3 H9 2.8997 no . 2_545
H4 F3 3.0995 no . 1_655
H4 O1 2.6995 no . 1_655
H4 O4 2.5393 no . 1_655
H4 H1 3.2566 no . 1_655
H4 H2 2.7999 no . 4_564
H4 H3 3.1143 no . 1_655
H5 F4 3.0311 no . .
H5 F5 3.2320 no . .
H5 O2 2.5799 no . 2_545
H5 O3 3.2127 no . 4_565
H5 C8 3.5907 no . .
H5 H2 2.7059 no . 4_564
H5 H7 2.8276 no . 2_545
H6 F1 2.9062 no . 2_545
H6 F4 3.1686 no . 4_565
H6 F6 2.9227 no . 4_565
H6 O2 3.3351 no . 2_545
H6 O3 3.0472 no . 4_565
H6 C1 3.5454 no . 1_655
H6 C8 3.4449 no . 4_565
H6 H1 3.2083 no . 1_655
H6 H3 3.0665 no . 1_655
H7 F4 2.8624 no . 2_555
H7 F5 3.2324 no . 2_555
H7 O2 2.6714 no . .
H7 O3 2.5261 no . 3_575
H7 N4 3.4879 no . .
H7 C3 3.5924 no . 2_555
H7 C8 3.5848 no . 2_555
H7 H5 2.8276 no . 2_555
H8 F1 2.7075 no . 3_575
H8 F2 3.4160 no . 1_655
H8 F6 2.6354 no . .
H8 O2 3.4180 no . .
H8 O3 3.1930 no . 3_575
H8 N4 3.0451 no . .
H8 N4 3.3405 no . 3_575
H8 C7 3.5858 no . 3_575
H9 F1 3.4765 no . 3_575
H9 F2 3.0009 no . 1_655
H9 F3 3.4984 no . 3_575
H9 F4 3.4426 no . 2_555
H9 F5 3.4801 no . 2_555
H9 O3 3.1231 no . 3_575
H9 O4 3.1448 no . 2_555
H9 H3 2.8997 no . 2_555

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

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_141205a
_database_code_depnum_ccdc_archive 'CCDC 1427036'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C16 H36 Co F12 N2 O14 S10'
_chemical_formula_moiety         'C16 H36 Co F12 N2 O14 S10'
_chemical_formula_weight         1087.98
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.3510(16)
_cell_length_b                   11.615(2)
_cell_length_c                   12.237(3)
_cell_angle_alpha                111.339(2)
_cell_angle_beta                 98.4886(16)
_cell_angle_gamma                100.274(2)
_cell_volume                     1058.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3685
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             553.00
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.834

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

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            25843
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.235
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_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             4822
_reflns_number_gt                4159
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0672
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4822
_refine_ls_number_parameters     250
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0376P)²+0.0832P] 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          0.000
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.39
_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
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5 0.0 0.5 0.01312(7) Uani 1 1 d . . .
S1 S 0.58667(4) -0.01470(3) 0.25772(3) 0.01521(8) Uani 1 2 d . . .
S2 S 0.19079(4) 0.06617(3) 0.38572(3) 0.01735(9) Uani 1 2 d . . .
S3 S 0.27679(5) -0.28469(4) 0.41046(3) 0.02329(10) Uani 1 2 d . . .
S4 S -0.08610(4) 0.23365(3) 0.12160(3) 0.01842(9) Uani 1 2 d . . .
S5 S -0.22131(5) 0.43871(3) 0.21423(3) 0.02153(9) Uani 1 2 d . . .
F1 F 0.15038(12) 0.12680(9) 0.06354(10) 0.0348(2) Uani 1 2 d . . .
F2 F 0.22665(12) 0.28672(10) 0.23614(9) 0.0349(2) Uani 1 2 d . . .
F3 F 0.19554(13) 0.31883(10) 0.07291(10) 0.0371(2) Uani 1 2 d . . .
F4 F -0.23668(17) 0.43611(11) -0.00214(10) 0.0483(3) Uani 1 2 d . . .
F5 F -0.06756(17) 0.60177(12) 0.13899(13) 0.0591(4) Uani 1 2 d . . .
F6 F -0.33188(18) 0.58036(12) 0.11485(13) 0.0630(4) Uani 1 2 d . . .
O1 O 0.46174(12) -0.07602(9) 0.31297(9) 0.0165(2) Uani 1 2 d . . .
O2 O 0.42235(13) -0.18044(9) 0.50314(9) 0.0192(2) Uani 1 2 d . . .
O3 O 0.25367(12) 0.01751(10) 0.48025(9) 0.0191(2) Uani 1 2 d . . .
O4 O -0.13008(15) 0.14718(11) 0.17735(12) 0.0325(3) Uani 1 2 d . . .
O5 O -0.16577(15) 0.19427(11) -0.00225(10) 0.0313(3) Uani 1 2 d . . .
O6 O -0.18735(17) 0.54242(12) 0.32935(11) 0.0380(3) Uani 1 2 d . . .
O7 O -0.38073(14) 0.34867(11) 0.16893(12) 0.0314(3) Uani 1 2 d . . .
N1 N -0.06703(16) 0.37807(12) 0.20562(12) 0.0243(3) Uani 1 2 d . . .
C1 C 0.5834(2) -0.14217(15) 0.12095(14) 0.0241(3) Uani 1 2 d . . .
C2 C 0.47746(19) 0.07304(14) 0.19402(14) 0.0211(3) Uani 1 2 d . . .
C3 C 0.0378(2) -0.06695(15) 0.27134(14) 0.0277(4) Uani 1 2 d . . .
C4 C 0.0557(2) 0.16046(15) 0.44986(14) 0.0244(3) Uani 1 2 d . . .
C5 C 0.2288(2) -0.39452(16) 0.47810(17) 0.0328(4) Uani 1 2 d . . .
C6 C 0.3660(3) -0.37666(18) 0.29686(18) 0.0533(6) Uani 1 2 d . . .
C7 C 0.13515(19) 0.24397(15) 0.12430(14) 0.0226(3) Uani 1 2 d . . .
C8 C -0.2127(2) 0.51839(16) 0.11014(17) 0.0334(4) Uani 1 2 d . . .
H1 H 0.6608 -0.11118 0.07902 0.0289 Uiso 1 2 calc R . .
H2 H 0.6176 -0.21097 0.13901 0.0289 Uiso 1 2 calc R . .
H3 H 0.46991 -0.17462 0.06946 0.0289 Uiso 1 2 calc R . .
H4 H 0.55071 0.11518 0.15672 0.0253 Uiso 1 2 calc R . .
H5 H 0.37773 0.0146 0.13273 0.0253 Uiso 1 2 calc R . .
H6 H 0.44391 0.13756 0.2576 0.0253 Uiso 1 2 calc R . .
H7 H -0.0082 -0.04223 0.2072 0.0332 Uiso 1 2 calc R . .
H8 H 0.08983 -0.13729 0.23773 0.0332 Uiso 1 2 calc R . .
H9 H -0.05242 -0.09456 0.30619 0.0332 Uiso 1 2 calc R . .
H10 H 0.00997 0.19539 0.39387 0.0293 Uiso 1 2 calc R . .
H11 H -0.03606 0.10726 0.46503 0.0293 Uiso 1 2 calc R . .
H12 H 0.11886 0.23069 0.52603 0.0293 Uiso 1 2 calc R . .
H13 H 0.1348 -0.46598 0.4236 0.0394 Uiso 1 2 calc R . .
H14 H 0.32671 -0.42679 0.49367 0.0394 Uiso 1 2 calc R . .
H15 H 0.1985 -0.35135 0.55434 0.0394 Uiso 1 2 calc R . .
H16 H 0.27757 -0.44627 0.23369 0.0639 Uiso 1 2 calc R . .
H17 H 0.42294 -0.32218 0.26183 0.0639 Uiso 1 2 calc R . .
H18 H 0.44691 -0.41241 0.3322 0.0639 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_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
Co1 O1 2.0816(11) yes . .
Co1 O1 2.0816(11) yes . 2_656
Co1 O2 2.0966(12) yes . .
Co1 O2 2.0966(12) yes . 2_656
Co1 O3 2.0904(11) yes . .
Co1 O3 2.0904(11) yes . 2_656
S1 O1 1.5318(12) yes . .
S1 C1 1.7784(15) yes . .
S1 C2 1.7827(19) yes . .
S2 O3 1.5283(14) yes . .
S2 C3 1.7818(13) yes . .
S2 C4 1.7788(18) yes . .
S3 O2 1.5161(9) yes . .
S3 C5 1.777(2) yes . .
S3 C6 1.771(2) yes . .
S4 O4 1.4318(16) yes . .
S4 O5 1.4276(12) yes . .
S4 N1 1.5804(13) yes . .
S4 C7 1.8247(17) yes . .
S5 O6 1.4287(11) yes . .
S5 O7 1.4272(11) yes . .
S5 N1 1.5738(15) yes . .
S5 C8 1.829(2) yes . .
F1 C7 1.3321(19) yes . .
F2 C7 1.3285(18) yes . .
F3 C7 1.319(2) yes . .
F4 C8 1.318(2) yes . .
F5 C8 1.318(2) yes . .
F6 C8 1.324(3) yes . .
C1 H1 0.980 no . .
C1 H2 0.980 no . .
C1 H3 0.980 no . .
C2 H4 0.980 no . .
C2 H5 0.980 no . .
C2 H6 0.980 no . .
C3 H7 0.980 no . .
C3 H8 0.980 no . .
C3 H9 0.980 no . .
C4 H10 0.980 no . .
C4 H11 0.980 no . .
C4 H12 0.980 no . .
C5 H13 0.980 no . .
C5 H14 0.980 no . .
C5 H15 0.980 no . .
C6 H16 0.980 no . .
C6 H17 0.980 no . .
C6 H18 0.980 no . .

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
O1 Co1 O1 180.00(6) yes . . 2_656
O1 Co1 O2 92.65(4) yes . . .
O1 Co1 O2 87.35(4) yes . . 2_656
O1 Co1 O3 88.63(4) yes . . .
O1 Co1 O3 91.37(4) yes . . 2_656
O1 Co1 O2 87.35(4) yes 2_656 . .
O1 Co1 O2 92.65(4) yes 2_656 . 2_656
O1 Co1 O3 91.37(4) yes 2_656 . .
O1 Co1 O3 88.63(4) yes 2_656 . 2_656
O2 Co1 O2 180.00(6) yes . . 2_656
O2 Co1 O3 90.60(5) yes . . .
O2 Co1 O3 89.40(5) yes . . 2_656
O2 Co1 O3 89.40(5) yes 2_656 . .
O2 Co1 O3 90.60(5) yes 2_656 . 2_656
O3 Co1 O3 180.00(6) yes . . 2_656
O1 S1 C1 103.85(7) yes . . .
O1 S1 C2 105.06(7) yes . . .
C1 S1 C2 98.03(8) yes . . .
O3 S2 C3 105.12(8) yes . . .
O3 S2 C4 104.65(8) yes . . .
C3 S2 C4 99.04(8) yes . . .
O2 S3 C5 103.95(7) yes . . .
O2 S3 C6 105.45(9) yes . . .
C5 S3 C6 98.96(10) yes . . .
O4 S4 O5 117.22(7) yes . . .
O4 S4 N1 113.56(8) yes . . .
O4 S4 C7 104.17(8) yes . . .
O5 S4 N1 115.93(8) yes . . .
O5 S4 C7 105.16(8) yes . . .
N1 S4 C7 97.43(7) yes . . .
O6 S5 O7 119.37(8) yes . . .
O6 S5 N1 108.92(8) yes . . .
O6 S5 C8 103.25(8) yes . . .
O7 S5 N1 114.87(7) yes . . .
O7 S5 C8 104.80(9) yes . . .
N1 S5 C8 103.59(9) yes . . .
Co1 O1 S1 117.79(5) yes . . .
Co1 O2 S3 123.15(7) yes . . .
Co1 O3 S2 117.32(7) yes . . .
S4 N1 S5 121.93(7) yes . . .
S4 C7 F1 107.83(9) yes . . .
S4 C7 F2 111.64(12) yes . . .
S4 C7 F3 112.05(13) yes . . .
F1 C7 F2 108.17(15) yes . . .
F1 C7 F3 108.51(14) yes . . .
F2 C7 F3 108.53(12) yes . . .
S5 C8 F4 111.76(13) yes . . .
S5 C8 F5 111.29(14) yes . . .
S5 C8 F6 109.35(16) yes . . .
F4 C8 F5 108.42(18) yes . . .
F4 C8 F6 107.75(16) yes . . .
F5 C8 F6 108.15(16) yes . . .
S1 C1 H1 109.476 no . . .
S1 C1 H2 109.468 no . . .
S1 C1 H3 109.469 no . . .
H1 C1 H2 109.470 no . . .
H1 C1 H3 109.476 no . . .
H2 C1 H3 109.469 no . . .
S1 C2 H4 109.469 no . . .
S1 C2 H5 109.468 no . . .
S1 C2 H6 109.465 no . . .
H4 C2 H5 109.473 no . . .
H4 C2 H6 109.480 no . . .
H5 C2 H6 109.474 no . . .
S2 C3 H7 109.474 no . . .
S2 C3 H8 109.471 no . . .
S2 C3 H9 109.470 no . . .
H7 C3 H8 109.478 no . . .
H7 C3 H9 109.471 no . . .
H8 C3 H9 109.462 no . . .
S2 C4 H10 109.476 no . . .
S2 C4 H11 109.475 no . . .
S2 C4 H12 109.475 no . . .
H10 C4 H11 109.472 no . . .
H10 C4 H12 109.466 no . . .
H11 C4 H12 109.463 no . . .
S3 C5 H13 109.468 no . . .
S3 C5 H14 109.469 no . . .
S3 C5 H15 109.469 no . . .
H13 C5 H14 109.473 no . . .
H13 C5 H15 109.476 no . . .
H14 C5 H15 109.473 no . . .
S3 C6 H16 109.470 no . . .
S3 C6 H17 109.475 no . . .
S3 C6 H18 109.475 no . . .
H16 C6 H17 109.467 no . . .
H16 C6 H18 109.474 no . . .
H17 C6 H18 109.467 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Co1 O2 S3 -39.52(8) no . . . .
O2 Co1 O1 S1 -142.44(7) no . . . .
O1 Co1 O2 S3 -140.48(8) no . . 2_656 2_656
O2 Co1 O1 S1 37.56(7) no 2_656 . . .
O1 Co1 O3 S2 -42.05(6) no . . . .
O3 Co1 O1 S1 127.03(7) no . . . .
O1 Co1 O3 S2 -137.95(6) no . . 2_656 2_656
O3 Co1 O1 S1 -52.97(7) no 2_656 . . .
O1 Co1 O2 S3 140.48(8) no 2_656 . . .
O2 Co1 O1 S1 -37.56(7) no . . 2_656 2_656
O1 Co1 O2 S3 39.52(8) no 2_656 . 2_656 2_656
O2 Co1 O1 S1 142.44(7) no 2_656 . 2_656 2_656
O1 Co1 O3 S2 137.95(6) no 2_656 . . .
O3 Co1 O1 S1 52.97(7) no . . 2_656 2_656
O1 Co1 O3 S2 42.05(6) no 2_656 . 2_656 2_656
O3 Co1 O1 S1 -127.03(7) no 2_656 . 2_656 2_656
O2 Co1 O3 S2 -134.69(6) no . . . .
O3 Co1 O2 S3 49.13(8) no . . . .
O2 Co1 O3 S2 -45.31(6) no . . 2_656 2_656
O3 Co1 O2 S3 -130.87(8) no 2_656 . . .
O2 Co1 O3 S2 45.31(6) no 2_656 . . .
O3 Co1 O2 S3 130.87(8) no . . 2_656 2_656
O2 Co1 O3 S2 134.69(6) no 2_656 . 2_656 2_656
O3 Co1 O2 S3 -49.13(8) no 2_656 . 2_656 2_656
C1 S1 O1 Co1 151.19(8) no . . . .
C2 S1 O1 Co1 -106.38(7) no . . . .
C3 S2 O3 Co1 111.72(8) no . . . .
C4 S2 O3 Co1 -144.46(6) no . . . .
C5 S3 O2 Co1 -163.85(9) no . . . .
C6 S3 O2 Co1 92.55(11) no . . . .
O4 S4 N1 S5 -85.80(13) no . . . .
O4 S4 C7 F1 59.16(12) no . . . .
O4 S4 C7 F2 -59.52(12) no . . . .
O4 S4 C7 F3 178.50(8) no . . . .
O5 S4 N1 S5 54.27(14) no . . . .
O5 S4 C7 F1 -64.69(13) no . . . .
O5 S4 C7 F2 176.63(11) no . . . .
O5 S4 C7 F3 54.65(10) no . . . .
N1 S4 C7 F1 175.82(12) no . . . .
N1 S4 C7 F2 57.14(13) no . . . .
N1 S4 C7 F3 -64.84(11) no . . . .
C7 S4 N1 S5 165.16(12) no . . . .
O6 S5 N1 S4 153.43(11) no . . . .
O6 S5 C8 F4 178.10(12) no . . . .
O6 S5 C8 F5 56.73(14) no . . . .
O6 S5 C8 F6 -62.68(11) no . . . .
O7 S5 N1 S4 16.51(15) no . . . .
O7 S5 C8 F4 -56.20(14) no . . . .
O7 S5 C8 F5 -177.57(11) no . . . .
O7 S5 C8 F6 63.01(10) no . . . .
N1 S5 C8 F4 64.55(13) no . . . .
N1 S5 C8 F5 -56.82(12) no . . . .
N1 S5 C8 F6 -176.23(8) no . . . .
C8 S5 N1 S4 -97.17(12) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Co1 S1 3.1069(7) no . 2_656
Co1 S2 3.1046(6) no . 2_656
Co1 S3 3.1892(7) no . 2_656
S1 O2 3.0010(11) no . 2_656
S1 O3 3.3001(14) no . 2_656
S2 O1 3.0819(12) no . .
S2 O2 3.1477(12) no . 2_656
S3 O1 3.3161(13) no . .
S3 O3 3.3461(14) no . .
S4 F4 3.5339(16) no . .
S4 O7 3.0339(14) no . .
S5 O4 3.4871(16) no . .
S5 O5 3.2639(13) no . .
F1 O4 2.8986(19) no . .
F1 O5 2.9669(18) no . .
F2 O4 2.9691(16) no . .
F2 N1 2.8682(19) no . .
F3 O5 2.9493(16) no . .
F3 N1 2.9488(19) no . .
F4 O5 2.972(2) no . .
F4 O7 2.952(2) no . .
F4 N1 3.074(2) no . .
F5 O6 2.918(2) no . .
F5 N1 2.994(2) no . .
F6 O6 2.939(2) no . .
F6 O7 2.972(2) no . .
O1 C3 3.528(2) no . .
O1 C6 3.366(3) no . .
O2 C2 3.367(2) no . 2_656
O4 O7 3.425(2) no . .
O5 O7 3.2174(18) no . .
S1 O4 3.2472(15) no . 1_655
F1 F1 3.2058(13) no . 2_555
F1 O4 3.4174(16) no . 2_555
F1 O5 3.5568(19) no . 2_555
F1 C1 3.421(2) no . 2_655
F1 C2 3.232(2) no . .
F2 O7 3.5114(18) no . 1_655
F2 C2 3.472(2) no . .
F3 F4 3.241(2) no . 2_565
F3 F5 3.161(2) no . 2_565
F3 F6 3.194(2) no . 2_565
F3 O7 3.4729(17) no . 1_655
F3 C1 3.514(2) no . 2_655
F3 C6 3.4706(19) no . 1_565
F3 C8 3.420(3) no . 2_565
F4 F3 3.241(2) no . 2_565
F4 F5 3.251(2) no . 2_565
F4 C6 3.380(3) no . 2_555
F5 F3 3.161(2) no . 2_565
F5 F4 3.251(2) no . 2_565
F5 C3 3.470(2) no . 1_565
F6 F3 3.194(2) no . 2_565
F6 F6 3.3544(18) no . 2_465
F6 C1 3.398(3) no . 1_465
F6 C6 3.588(3) no . 1_465
O3 C4 3.423(2) no . 2_556
O4 S1 3.2472(15) no . 1_455
O4 F1 3.4174(16) no . 2_555
O4 C1 3.529(2) no . 1_455
O4 C2 3.293(2) no . 1_455
O4 C3 3.511(3) no . .
O4 C4 3.401(2) no . .
O5 F1 3.5568(19) no . 2_555
O5 C1 3.428(2) no . 2_555
O5 C2 3.4545(16) no . 2_555
O5 C3 3.497(2) no . 2_555
O6 C4 3.3768(18) no . 2_566
O6 C5 3.490(2) no . 1_565
O6 C5 3.406(3) no . 2_556
O7 F2 3.5114(18) no . 1_455
O7 F3 3.4729(17) no . 1_455
O7 C1 3.4334(18) no . 2_555
O7 C2 3.349(2) no . 1_455
C1 F1 3.421(2) no . 2_655
C1 F3 3.514(2) no . 2_655
C1 F6 3.398(3) no . 1_645
C1 O4 3.529(2) no . 1_655
C1 O5 3.428(2) no . 2_555
C1 O7 3.4334(18) no . 2_555
C2 F1 3.232(2) no . .
C2 F2 3.472(2) no . .
C2 O4 3.293(2) no . 1_655
C2 O5 3.4545(16) no . 2_555
C2 O7 3.349(2) no . 1_655
C3 F5 3.470(2) no . 1_545
C3 O4 3.511(3) no . .
C3 O5 3.497(2) no . 2_555
C4 O3 3.423(2) no . 2_556
C4 O4 3.401(2) no . .
C4 O6 3.3768(18) no . 2_566
C5 O6 3.490(2) no . 1_545
C5 O6 3.406(3) no . 2_556
C6 F3 3.4706(19) no . 1_545
C6 F4 3.380(3) no . 2_555
C6 F6 3.588(3) no . 1_645
C8 F3 3.420(3) no . 2_565
S2 H5 3.5765 no . .
S2 H6 2.9855 no . .
S3 H8 3.5285 no . .
O1 H1 3.4530 no . .
O1 H2 2.7929 no . .
O1 H3 2.7929 no . .
O1 H4 3.4730 no . .
O1 H5 2.8216 no . .
O1 H6 2.8215 no . .
O1 H8 2.9817 no . .
O1 H17 2.6418 no . .
O2 H6 2.8005 no . 2_656
O2 H13 3.4400 no . .
O2 H14 2.7848 no . .
O2 H15 2.7848 no . .
O2 H16 3.4569 no . .
O2 H17 2.8106 no . .
O2 H18 2.8106 no . .
O3 H7 3.4703 no . .
O3 H8 2.8201 no . .
O3 H9 2.8201 no . .
O3 H10 3.4616 no . .
O3 H11 2.8078 no . .
O3 H12 2.8078 no . .
C1 H4 2.9284 no . .
C1 H5 2.6988 no . .
C1 H6 3.5610 no . .
C1 H17 3.3831 no . .
C2 H1 2.9183 no . .
C2 H2 3.5636 no . .
C2 H3 2.7052 no . .
C3 H10 2.9356 no . .
C3 H11 2.7348 no . .
C3 H12 3.5812 no . .
C4 H7 2.9396 no . .
C4 H8 3.5800 no . .
C4 H9 2.7327 no . .
C5 H16 2.9345 no . .
C5 H17 3.5690 no . .
C5 H18 2.7153 no . .
C6 H13 2.9242 no . .
C6 H14 2.7264 no . .
C6 H15 3.5701 no . .
H1 H4 2.8219 no . .
H1 H5 3.0243 no . .
H2 H5 3.5856 no . .
H2 H17 2.8205 no . .
H3 H4 3.0475 no . .
H3 H5 2.3587 no . .
H3 H6 3.5845 no . .
H3 H17 3.4063 no . .
H5 H7 3.4928 no . .
H5 H8 3.4048 no . .
H6 H14 3.5723 no . 2_656
H6 H15 3.3981 no . 2_656
H7 H10 2.8317 no . .
H7 H11 3.0656 no . .
H9 H10 3.0568 no . .
H9 H11 2.4049 no . .
H13 H16 2.8254 no . .
H13 H18 3.0365 no . .
H14 H16 3.0658 no . .
H14 H18 2.3887 no . .
S1 H7 3.5764 no . 1_655
S1 H9 3.3416 no . 1_655
S1 H11 3.4354 no . 1_655
S2 H11 3.3925 no . 2_556
S3 H11 3.2722 no . 2_556
S4 H3 3.4709 no . 2_555
S4 H4 3.2563 no . 1_455
S4 H5 3.5578 no . 2_555
S4 H10 3.5154 no . .
S5 H13 3.3385 no . 1_565
S5 H15 3.3298 no . 2_556
F1 H1 2.4993 no . 2_655
F1 H4 3.4121 no . .
F1 H5 2.6891 no . .
F1 H6 3.1016 no . .
F1 H7 3.3122 no . .
F1 H7 3.0669 no . 2_555
F2 H5 3.4881 no . .
F2 H6 2.7702 no . .
F2 H10 3.1562 no . .
F2 H13 3.2576 no . 1_565
F2 H14 3.5074 no . 1_565
F2 H16 3.0662 no . 1_565
F2 H18 3.3252 no . 1_565
F3 H1 3.0233 no . 2_655
F3 H2 3.2028 no . 2_655
F3 H16 2.6102 no . 1_565
F3 H18 3.5647 no . 1_565
F4 H2 3.4691 no . 2_555
F4 H3 3.0483 no . 2_555
F4 H16 2.8516 no . 2_555
F4 H17 3.0026 no . 2_555
F5 H8 2.7962 no . 1_565
F5 H9 3.3401 no . 1_565
F5 H16 3.1654 no . 1_565
F6 H2 2.4536 no . 1_465
F6 H17 3.0234 no . 1_465
F6 H18 3.4406 no . 1_465
O2 H11 3.5198 no . 2_556
O3 H9 3.2537 no . 2_556
O3 H11 2.4448 no . 2_556
O4 H1 2.8958 no . 1_455
O4 H4 2.5860 no . 1_455
O4 H7 2.6988 no . .
O4 H10 2.5443 no . .
O4 H15 3.4787 no . 2_556
O5 H3 2.4939 no . 2_555
O5 H4 3.4812 no . 1_455
O5 H5 2.5265 no . 2_555
O5 H7 3.2074 no . 2_555
O5 H8 2.9061 no . 2_555
O6 H10 3.5133 no . 2_566
O6 H12 2.4847 no . 2_566
O6 H13 2.7994 no . 1_565
O6 H13 3.4383 no . 2_556
O6 H14 3.1863 no . 2_556
O6 H15 3.0372 no . 2_556
O6 H18 3.1930 no . 1_465
O7 H1 3.4349 no . 2_555
O7 H2 3.5994 no . 2_555
O7 H3 2.7716 no . 2_555
O7 H4 2.6137 no . 1_455
O7 H6 3.2341 no . 1_455
O7 H15 3.4885 no . 2_556
O7 H18 3.4647 no . 1_465
N1 H13 2.7027 no . 1_565
N1 H15 3.3800 no . 2_556
N1 H16 3.1090 no . 1_565
C1 H4 3.5603 no . 2_655
C1 H7 3.2753 no . 1_655
C1 H9 3.3387 no . 1_655
C2 H1 3.5797 no . 2_655
C3 H1 3.4742 no . 1_455
C3 H2 3.4628 no . 1_455
C3 H11 3.4261 no . 2_556
C4 H9 3.3434 no . 2_556
C4 H15 3.3401 no . 2_556
C5 H10 3.4222 no . 2_556
C7 H1 3.2969 no . 2_655
C7 H6 3.4928 no . .
C7 H16 3.2634 no . 1_565
C8 H2 3.5977 no . 1_465
H1 F1 2.4993 no . 2_655
H1 F3 3.0233 no . 2_655
H1 O4 2.8958 no . 1_655
H1 O7 3.4349 no . 2_555
H1 C2 3.5797 no . 2_655
H1 C3 3.4742 no . 1_655
H1 C7 3.2969 no . 2_655
H1 H4 3.1326 no . 2_655
H1 H5 3.1741 no . 2_655
H1 H7 2.7854 no . 1_655
H1 H9 3.3136 no . 1_655
H2 F3 3.2028 no . 2_655
H2 F4 3.4691 no . 2_555
H2 F6 2.4536 no . 1_645
H2 O7 3.5994 no . 2_555
H2 C3 3.4628 no . 1_655
H2 C8 3.5977 no . 1_645
H2 H7 3.1872 no . 1_655
H2 H9 2.9327 no . 1_655
H3 S4 3.4709 no . 2_555
H3 F4 3.0483 no . 2_555
H3 O5 2.4939 no . 2_555
H3 O7 2.7716 no . 2_555
H3 H4 3.0757 no . 2_655
H4 S4 3.2563 no . 1_655
H4 F1 3.4121 no . .
H4 O4 2.5860 no . 1_655
H4 O5 3.4812 no . 1_655
H4 O7 2.6137 no . 1_655
H4 C1 3.5603 no . 2_655
H4 H1 3.1326 no . 2_655
H4 H3 3.0757 no . 2_655
H4 H5 3.4981 no . 2_655
H5 S4 3.5578 no . 2_555
H5 F1 2.6891 no . .
H5 F2 3.4881 no . .
H5 O5 2.5265 no . 2_555
H5 H1 3.1741 no . 2_655
H5 H4 3.4981 no . 2_655
H6 F1 3.1016 no . .
H6 F2 2.7702 no . .
H6 O7 3.2341 no . 1_655
H6 C7 3.4928 no . .
H7 S1 3.5764 no . 1_455
H7 F1 3.3122 no . .
H7 F1 3.0669 no . 2_555
H7 O4 2.6988 no . .
H7 O5 3.2074 no . 2_555
H7 C1 3.2753 no . 1_455
H7 H1 2.7854 no . 1_455
H7 H2 3.1872 no . 1_455
H8 F5 2.7962 no . 1_545
H8 O5 2.9061 no . 2_555
H9 S1 3.3416 no . 1_455
H9 F5 3.3401 no . 1_545
H9 O3 3.2537 no . 2_556
H9 C1 3.3387 no . 1_455
H9 C4 3.3434 no . 2_556
H9 H1 3.3136 no . 1_455
H9 H2 2.9327 no . 1_455
H9 H11 2.8521 no . 2_556
H9 H12 3.0675 no . 2_556
H10 S4 3.5154 no . .
H10 F2 3.1562 no . .
H10 O4 2.5443 no . .
H10 O6 3.5133 no . 2_566
H10 C5 3.4222 no . 2_556
H10 H15 2.7073 no . 2_556
H11 S1 3.4354 no . 1_455
H11 S2 3.3925 no . 2_556
H11 S3 3.2722 no . 2_556
H11 O2 3.5198 no . 2_556
H11 O3 2.4448 no . 2_556
H11 C3 3.4261 no . 2_556
H11 H9 2.8521 no . 2_556
H11 H11 3.0396 no . 2_556
H11 H15 3.4206 no . 2_556
H12 O6 2.4847 no . 2_566
H12 H9 3.0675 no . 2_556
H12 H15 3.3932 no . 2_556
H13 S5 3.3385 no . 1_545
H13 F2 3.2576 no . 1_545
H13 O6 2.7994 no . 1_545
H13 O6 3.4383 no . 2_556
H13 N1 2.7027 no . 1_545
H13 H13 3.2975 no . 2_546
H13 H15 3.2945 no . 2_546
H14 F2 3.5074 no . 1_545
H14 O6 3.1863 no . 2_556
H15 S5 3.3298 no . 2_556
H15 O4 3.4787 no . 2_556
H15 O6 3.0372 no . 2_556
H15 O7 3.4885 no . 2_556
H15 N1 3.3800 no . 2_556
H15 C4 3.3401 no . 2_556
H15 H10 2.7073 no . 2_556
H15 H11 3.4206 no . 2_556
H15 H12 3.3932 no . 2_556
H15 H13 3.2945 no . 2_546
H16 F2 3.0662 no . 1_545
H16 F3 2.6102 no . 1_545
H16 F4 2.8516 no . 2_555
H16 F5 3.1654 no . 1_545
H16 N1 3.1090 no . 1_545
H16 C7 3.2634 no . 1_545
H17 F4 3.0026 no . 2_555
H17 F6 3.0234 no . 1_645
H18 F2 3.3252 no . 1_545
H18 F3 3.5647 no . 1_545
H18 F6 3.4406 no . 1_645
H18 O6 3.1930 no . 1_645
H18 O7 3.4647 no . 1_645

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

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