# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_jyy150
_database_code_depnum_ccdc_archive 'CCDC 1922171'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;UC Irvine
United States of America
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H56 Ba2 F12 N4 Ni2 O26 S4'
_chemical_formula_weight         1877.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ba Ba -0.3244 2.2819 '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                   10.0313(10)
_cell_length_b                   12.0323(12)
_cell_length_c                   14.3201(14)
_cell_angle_alpha                80.3583(10)
_cell_angle_beta                 74.2611(11)
_cell_angle_gamma                79.4090(11)
_cell_volume                     1622.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.02

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.204
_exptl_absorpt_coefficient_mu    2.016
_shelx_estimated_absorpt_T_min   0.525
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3734
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
20048 Corrected reflections written to file jyy150s.hkl 
Estimated minimum and maximum transmission:  0.3734  0.4318 
The ratio (0.8648) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.6000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20047
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         29.076
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7985
_reflns_number_gt                7701
_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       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A red crystal of approximate dimensions 0.204 x 0.366 x 0.367 mm was 
mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (15 sec/frame scan time 
for a sphere of diffraction data).  The raw frame data was processed 
using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  There were 
no systematic absences nor any diffraction symmetry other than the 
Friedel condition.  The centrosymmetric triclinic space group P-1 was 
assigned and later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral 
atoms were used throughout the analysis. Hydrogen atom H(13) was located 
from a difference-Fourier map and refined (x,y,z and Uiso).  The remaining 
hydrogen atoms were included using a riding model.  The molecule was a dimer 
located about an inversion center.  There were two non-coordinated triflate 
ions present per dimeric formula-unit.

Least-squares analysis yielded wR2 = 0.0594 and Goof = 1.054 for 456 variables 
refined against 7985 data (0.73 Å), R1 = 0.0219 for those 7701 data 
with I > 2.0sigma(I).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+2.0921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7985
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_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
Ba1 Ba 0.77934(2) 0.60104(2) 0.68789(2) 0.00937(4) Uani 1 1 d . . . . .
Ni1 Ni 0.72548(3) 0.31922(2) 0.83164(2) 0.01402(6) Uani 1 1 d . . . . .
S1 S 1.04651(5) 0.65738(4) 0.48624(3) 0.01272(9) Uani 1 1 d . . . . .
S2 S 0.75546(5) 0.07432(4) 1.17776(4) 0.01447(9) Uani 1 1 d . . . . .
F1 F 1.05374(16) 0.87227(11) 0.49591(11) 0.0292(3) Uani 1 1 d . . . . .
F2 F 1.25514(14) 0.77627(12) 0.43999(12) 0.0290(3) Uani 1 1 d . . . . .
F3 F 1.10942(15) 0.82717(12) 0.34966(10) 0.0254(3) Uani 1 1 d . . . . .
F4 F 0.83889(18) 0.06567(13) 1.33827(11) 0.0322(3) Uani 1 1 d . . . . .
F5 F 0.84605(15) -0.09835(11) 1.29425(11) 0.0259(3) Uani 1 1 d . . . . .
F6 F 0.64798(16) -0.00475(14) 1.36078(11) 0.0346(4) Uani 1 1 d . . . . .
O1 O 0.83510(15) 0.43085(11) 0.82679(10) 0.0136(3) Uani 1 1 d . . . . .
O2 O 0.62348(14) 0.42903(11) 0.75828(10) 0.0119(3) Uani 1 1 d . . . . .
O3 O 0.53950(15) 0.59541(12) 0.62871(11) 0.0148(3) Uani 1 1 d . . . . .
O4 O 0.61155(15) 0.80524(12) 0.62807(10) 0.0148(3) Uani 1 1 d . . . . .
O5 O 0.83420(15) 0.81555(11) 0.70957(11) 0.0147(3) Uani 1 1 d . . . . .
O6 O 0.93905(15) 0.61704(12) 0.81600(11) 0.0143(3) Uani 1 1 d . . . . .
O7 O 1.06780(15) 0.62728(13) 0.58393(11) 0.0186(3) Uani 1 1 d . . . . .
O8 O 0.90020(15) 0.68892(13) 0.48571(11) 0.0173(3) Uani 1 1 d . . . . .
O9 O 0.87202(19) 0.41749(13) 0.58397(13) 0.0276(4) Uani 1 1 d . . . . .
O10 O 0.89852(16) 0.06427(13) 1.12040(11) 0.0199(3) Uani 1 1 d . . . . .
O11 O 0.69159(17) 0.18969(13) 1.19475(12) 0.0230(3) Uani 1 1 d . . . . .
O12 O 0.66728(19) 0.00756(15) 1.15295(13) 0.0287(4) Uani 1 1 d . . . . .
O13 O 0.56513(17) 0.69431(13) 0.83470(11) 0.0185(3) Uani 1 1 d . . . . .
H13 H 0.505(4) 0.733(3) 0.819(2) 0.036(9) Uiso 1 1 d . . . . .
N1 N 0.83961(19) 0.20539(14) 0.89061(12) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.60653(19) 0.21303(14) 0.84947(13) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.9477(2) 0.41976(16) 0.86100(14) 0.0123(3) Uani 1 1 d . . . . .
C2 C 1.0107(2) 0.51839(17) 0.85404(14) 0.0135(4) Uani 1 1 d . . . . .
C3 C 1.1320(2) 0.51252(19) 0.88418(15) 0.0173(4) Uani 1 1 d . . . . .
H3 H 1.1742 0.5791 0.8766 0.021 Uiso 1 1 calc R U . . .
C4 C 1.1927(2) 0.4078(2) 0.92606(16) 0.0201(4) Uani 1 1 d . . . . .
H4 H 1.2752 0.4038 0.9476 0.024 Uiso 1 1 calc R U . . .
C5 C 1.1331(2) 0.31203(19) 0.93566(15) 0.0184(4) Uani 1 1 d . . . . .
H5 H 1.1744 0.2417 0.9643 0.022 Uiso 1 1 calc R U . . .
C6 C 1.0102(2) 0.31588(17) 0.90352(14) 0.0150(4) Uani 1 1 d . . . . .
C7 C 0.9527(2) 0.21259(17) 0.91395(14) 0.0165(4) Uani 1 1 d . . . . .
H7 H 1.0017 0.1444 0.9400 0.020 Uiso 1 1 calc R U . . .
C8 C 0.7965(2) 0.09228(17) 0.90058(16) 0.0196(4) Uani 1 1 d . . . . .
H8A H 0.8253 0.0419 0.9561 0.024 Uiso 1 1 calc R U . . .
H8B H 0.8398 0.0561 0.8401 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6392(2) 0.11263(18) 0.91860(16) 0.0208(4) Uani 1 1 d . . . . .
H9A H 0.6050 0.0455 0.9065 0.025 Uiso 1 1 calc R U . . .
H9B H 0.5948 0.1276 0.9869 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5044(2) 0.21830(17) 0.80969(15) 0.0163(4) Uani 1 1 d . . . . .
H10 H 0.4551 0.1547 0.8249 0.020 Uiso 1 1 calc R U . . .
C11 C 0.4591(2) 0.31249(17) 0.74440(15) 0.0151(4) Uani 1 1 d . . . . .
C12 C 0.3444(2) 0.30415(19) 0.70779(16) 0.0194(4) Uani 1 1 d . . . . .
H12 H 0.3035 0.2360 0.7242 0.023 Uiso 1 1 calc R U . . .
C13 C 0.2916(2) 0.3933(2) 0.64883(17) 0.0212(4) Uani 1 1 d . . . . .
H13A H 0.2123 0.3882 0.6265 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3553(2) 0.49236(19) 0.62164(16) 0.0189(4) Uani 1 1 d . . . . .
H14 H 0.3199 0.5537 0.5797 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4694(2) 0.50147(17) 0.65557(15) 0.0145(4) Uani 1 1 d . . . . .
C16 C 0.5218(2) 0.41284(17) 0.72130(14) 0.0129(4) Uani 1 1 d . . . . .
C17 C 0.4708(2) 0.69525(17) 0.57983(16) 0.0171(4) Uani 1 1 d . . . . .
H17A H 0.3835 0.7261 0.6252 0.021 Uiso 1 1 calc R U . . .
H17B H 0.4463 0.6750 0.5230 0.021 Uiso 1 1 calc R U . . .
C18 C 0.5682(2) 0.78346(18) 0.54621(15) 0.0169(4) Uani 1 1 d . . . . .
H18A H 0.6510 0.7557 0.4956 0.020 Uiso 1 1 calc R U . . .
H18B H 0.5197 0.8547 0.5172 0.020 Uiso 1 1 calc R U . . .
C19 C 0.6846(2) 0.90161(17) 0.60556(16) 0.0178(4) Uani 1 1 d . . . . .
H19A H 0.6222 0.9715 0.5885 0.021 Uiso 1 1 calc R U . . .
H19B H 0.7666 0.8909 0.5492 0.021 Uiso 1 1 calc R U . . .
C20 C 0.7312(2) 0.91202(16) 0.69441(16) 0.0176(4) Uani 1 1 d . . . . .
H20A H 0.7718 0.9834 0.6847 0.021 Uiso 1 1 calc R U . . .
H20B H 0.6503 0.9141 0.7522 0.021 Uiso 1 1 calc R U . . .
C21 C 0.8810(2) 0.81849(17) 0.79476(16) 0.0176(4) Uani 1 1 d . . . . .
H21A H 0.8018 0.8130 0.8535 0.021 Uiso 1 1 calc R U . . .
H21B H 0.9156 0.8917 0.7900 0.021 Uiso 1 1 calc R U . . .
C22 C 0.9962(2) 0.72133(17) 0.80439(16) 0.0162(4) Uani 1 1 d . . . . .
H22A H 1.0750 0.7252 0.7453 0.019 Uiso 1 1 calc R U . . .
H22B H 1.0314 0.7251 0.8619 0.019 Uiso 1 1 calc R U . . .
C23 C 1.1197(2) 0.79050(17) 0.44091(15) 0.0155(4) Uani 1 1 d . . . . .
C24 C 0.7730(2) 0.00587(18) 1.29886(16) 0.0184(4) Uani 1 1 d . . . . .
C25 C 0.5064(3) 0.6198(2) 0.91787(16) 0.0235(5) Uani 1 1 d . . . . .
H25A H 0.4366 0.5832 0.9027 0.035 Uiso 1 1 calc R U . . .
H25B H 0.4616 0.6635 0.9729 0.035 Uiso 1 1 calc R U . . .
H25C H 0.5807 0.5614 0.9353 0.035 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
Ba1 O1 2.6983(14) . ?
Ba1 O2 2.7166(13) . ?
Ba1 O9 2.7482(16) . ?
Ba1 O3 2.7742(14) . ?
Ba1 O13 2.7838(16) . ?
Ba1 O6 2.7920(14) . ?
Ba1 O5 2.8185(14) . ?
Ba1 O4 2.8567(14) . ?
Ba1 O8 2.9175(15) . ?
Ba1 O7 2.9207(15) . ?
Ba1 S1 3.4343(5) . ?
Ba1 Ni1 3.7095(4) . ?
Ni1 N2 1.8459(17) . ?
Ni1 N1 1.8602(17) . ?
Ni1 O1 1.8678(14) . ?
Ni1 O2 1.8756(14) . ?
S1 O9 1.4412(16) 2_766 ?
S1 O7 1.4484(15) . ?
S1 O8 1.4486(15) . ?
S1 C23 1.831(2) . ?
S2 O10 1.4418(16) . ?
S2 O12 1.4426(16) . ?
S2 O11 1.4487(16) . ?
S2 C24 1.830(2) . ?
F1 C23 1.328(2) . ?
F2 C23 1.334(2) . ?
F3 C23 1.333(2) . ?
F4 C24 1.336(3) . ?
F5 C24 1.333(2) . ?
F6 C24 1.339(3) . ?
O1 C1 1.325(2) . ?
O2 C16 1.327(2) . ?
O3 C15 1.386(2) . ?
O3 C17 1.443(2) . ?
O4 C19 1.430(2) . ?
O4 C18 1.433(2) . ?
O5 C21 1.429(2) . ?
O5 C20 1.435(2) . ?
O6 C2 1.380(2) . ?
O6 C22 1.440(2) . ?
O9 S1 1.4412(16) 2_766 ?
O13 C25 1.423(3) . ?
N1 C7 1.288(3) . ?
N1 C8 1.475(3) . ?
N2 C10 1.288(3) . ?
N2 C9 1.475(3) . ?
C1 C6 1.411(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.364(3) . ?
C5 C6 1.418(3) . ?
C6 C7 1.433(3) . ?
C8 C9 1.509(3) . ?
C10 C11 1.432(3) . ?
C11 C16 1.412(3) . ?
C11 C12 1.413(3) . ?
C12 C13 1.369(3) . ?
C13 C14 1.404(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.423(3) . ?
C17 C18 1.505(3) . ?
C19 C20 1.500(3) . ?
C21 C22 1.503(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ba1 O2 56.76(4) . . ?
O1 Ba1 O9 77.89(5) . . ?
O2 Ba1 O9 66.92(5) . . ?
O1 Ba1 O3 114.91(4) . . ?
O2 Ba1 O3 58.25(4) . . ?
O9 Ba1 O3 80.74(5) . . ?
O1 Ba1 O13 86.81(4) . . ?
O2 Ba1 O13 77.53(4) . . ?
O9 Ba1 O13 144.15(5) . . ?
O3 Ba1 O13 76.67(5) . . ?
O1 Ba1 O6 56.61(4) . . ?
O2 Ba1 O6 110.55(4) . . ?
O9 Ba1 O6 114.60(5) . . ?
O3 Ba1 O6 157.21(4) . . ?
O13 Ba1 O6 81.55(5) . . ?
O1 Ba1 O5 114.92(4) . . ?
O2 Ba1 O5 148.00(4) . . ?
O9 Ba1 O5 144.87(5) . . ?
O3 Ba1 O5 117.49(4) . . ?
O13 Ba1 O5 70.95(4) . . ?
O6 Ba1 O5 59.96(4) . . ?
O1 Ba1 O4 150.61(4) . . ?
O2 Ba1 O4 110.90(4) . . ?
O9 Ba1 O4 124.49(5) . . ?
O3 Ba1 O4 58.42(4) . . ?
O13 Ba1 O4 63.90(4) . . ?
O6 Ba1 O4 116.94(4) . . ?
O5 Ba1 O4 59.49(4) . . ?
O1 Ba1 O8 140.03(4) . . ?
O2 Ba1 O8 129.35(4) . . ?
O9 Ba1 O8 72.75(5) . . ?
O3 Ba1 O8 86.63(4) . . ?
O13 Ba1 O8 132.30(4) . . ?
O6 Ba1 O8 113.40(4) . . ?
O5 Ba1 O8 78.41(4) . . ?
O4 Ba1 O8 69.24(4) . . ?
O1 Ba1 O7 97.98(4) . . ?
O2 Ba1 O7 137.80(4) . . ?
O9 Ba1 O7 75.45(5) . . ?
O3 Ba1 O7 133.90(4) . . ?
O13 Ba1 O7 139.38(5) . . ?
O6 Ba1 O7 68.39(4) . . ?
O5 Ba1 O7 70.53(4) . . ?
O4 Ba1 O7 105.72(4) . . ?
O8 Ba1 O7 48.86(4) . . ?
O1 Ba1 S1 117.98(3) . . ?
O2 Ba1 S1 135.42(3) . . ?
O9 Ba1 S1 68.83(4) . . ?
O3 Ba1 S1 109.47(3) . . ?
O13 Ba1 S1 145.47(3) . . ?
O6 Ba1 S1 92.30(3) . . ?
O5 Ba1 S1 76.56(3) . . ?
O4 Ba1 S1 89.77(3) . . ?
O8 Ba1 S1 24.69(3) . . ?
O7 Ba1 S1 24.69(3) . . ?
O1 Ba1 Ni1 28.74(3) . . ?
O2 Ba1 Ni1 29.03(3) . . ?
O9 Ba1 Ni1 64.53(4) . . ?
O3 Ba1 Ni1 87.05(3) . . ?
O13 Ba1 Ni1 86.69(3) . . ?
O6 Ba1 Ni1 85.07(3) . . ?
O5 Ba1 Ni1 140.21(3) . . ?
O4 Ba1 Ni1 137.89(3) . . ?
O8 Ba1 Ni1 137.28(3) . . ?
O7 Ba1 Ni1 115.97(3) . . ?
S1 Ba1 Ni1 126.822(9) . . ?
N2 Ni1 N1 86.70(8) . . ?
N2 Ni1 O1 173.86(7) . . ?
N1 Ni1 O1 93.26(7) . . ?
N2 Ni1 O2 93.88(7) . . ?
N1 Ni1 O2 173.35(7) . . ?
O1 Ni1 O2 86.87(6) . . ?
N2 Ni1 Ba1 137.95(6) . . ?
N1 Ni1 Ba1 133.51(6) . . ?
O1 Ni1 Ba1 44.00(4) . . ?
O2 Ni1 Ba1 44.66(4) . . ?
O9 S1 O7 115.35(10) 2_766 . ?
O9 S1 O8 115.47(10) 2_766 . ?
O7 S1 O8 112.91(9) . . ?
O9 S1 C23 102.86(10) 2_766 . ?
O7 S1 C23 104.45(9) . . ?
O8 S1 C23 103.80(9) . . ?
O9 S1 Ba1 128.65(7) 2_766 . ?
O7 S1 Ba1 57.38(6) . . ?
O8 S1 Ba1 57.26(6) . . ?
C23 S1 Ba1 128.49(7) . . ?
O10 S2 O12 115.52(11) . . ?
O10 S2 O11 114.48(10) . . ?
O12 S2 O11 114.83(11) . . ?
O10 S2 C24 102.68(10) . . ?
O12 S2 C24 103.57(10) . . ?
O11 S2 C24 103.36(10) . . ?
C1 O1 Ni1 127.80(12) . . ?
C1 O1 Ba1 122.32(12) . . ?
Ni1 O1 Ba1 107.26(6) . . ?
C16 O2 Ni1 126.69(12) . . ?
C16 O2 Ba1 123.80(12) . . ?
Ni1 O2 Ba1 106.31(6) . . ?
C15 O3 C17 116.21(15) . . ?
C15 O3 Ba1 121.66(11) . . ?
C17 O3 Ba1 121.61(11) . . ?
C19 O4 C18 112.41(15) . . ?
C19 O4 Ba1 112.18(11) . . ?
C18 O4 Ba1 106.59(11) . . ?
C21 O5 C20 111.43(15) . . ?
C21 O5 Ba1 115.06(11) . . ?
C20 O5 Ba1 116.98(11) . . ?
C2 O6 C22 117.80(15) . . ?
C2 O6 Ba1 118.62(11) . . ?
C22 O6 Ba1 117.21(11) . . ?
S1 O7 Ba1 97.93(7) . . ?
S1 O8 Ba1 98.06(7) . . ?
S1 O9 Ba1 162.28(10) 2_766 . ?
C25 O13 Ba1 118.22(13) . . ?
C7 N1 C8 118.99(17) . . ?
C7 N1 Ni1 128.60(14) . . ?
C8 N1 Ni1 112.09(13) . . ?
C10 N2 C9 119.81(17) . . ?
C10 N2 Ni1 127.91(15) . . ?
C9 N2 Ni1 112.28(14) . . ?
O1 C1 C6 124.25(18) . . ?
O1 C1 C2 118.22(17) . . ?
C6 C1 C2 117.53(18) . . ?
O6 C2 C3 124.82(18) . . ?
O6 C2 C1 113.68(16) . . ?
C3 C2 C1 121.50(18) . . ?
C2 C3 C4 119.9(2) . . ?
C5 C4 C3 120.02(19) . . ?
C4 C5 C6 120.94(19) . . ?
C1 C6 C5 120.09(19) . . ?
C1 C6 C7 121.09(18) . . ?
C5 C6 C7 118.81(18) . . ?
N1 C7 C6 124.83(18) . . ?
N1 C8 C9 106.09(17) . . ?
N2 C9 C8 105.76(17) . . ?
N2 C10 C11 125.19(18) . . ?
C16 C11 C12 120.89(19) . . ?
C16 C11 C10 121.33(18) . . ?
C12 C11 C10 117.69(18) . . ?
C13 C12 C11 120.7(2) . . ?
C12 C13 C14 119.62(19) . . ?
C15 C14 C13 120.6(2) . . ?
O3 C15 C14 123.19(19) . . ?
O3 C15 C16 115.70(16) . . ?
C14 C15 C16 121.11(19) . . ?
O2 C16 C11 123.91(18) . . ?
O2 C16 C15 119.08(17) . . ?
C11 C16 C15 117.01(17) . . ?
O3 C17 C18 108.92(16) . . ?
O4 C18 C17 109.26(16) . . ?
O4 C19 C20 107.55(16) . . ?
O5 C20 C19 108.40(16) . . ?
O5 C21 C22 110.12(16) . . ?
O6 C22 C21 107.54(16) . . ?
F1 C23 F3 107.89(17) . . ?
F1 C23 F2 107.87(17) . . ?
F3 C23 F2 107.34(17) . . ?
F1 C23 S1 111.57(14) . . ?
F3 C23 S1 110.82(14) . . ?
F2 C23 S1 111.17(14) . . ?
F5 C24 F4 107.54(17) . . ?
F5 C24 F6 107.32(17) . . ?
F4 C24 F6 107.56(19) . . ?
F5 C24 S2 111.20(15) . . ?
F4 C24 S2 111.45(14) . . ?
F6 C24 S2 111.56(15) . . ?

_refine_diff_density_max         0.676
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_jyy166
_database_code_depnum_ccdc_archive 'CCDC 1922172'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;UC Irvine
United States of America
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H24 F3 N2 Na Ni O9 S'
_chemical_formula_weight         643.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.1543(8)
_cell_length_b                   16.514(2)
_cell_length_c                   16.9255(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.501(2)
_cell_angle_gamma                90
_cell_volume                     2507.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.98

_exptl_crystal_description       Prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.759
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.208
_exptl_absorpt_coefficient_mu    0.955
_shelx_estimated_absorpt_T_min   0.531
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
31155 Corrected reflections written to file jyy166s.hkl 
Estimated minimum and maximum transmission:  0.6594  0.7458 
The ratio (0.8851) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30534
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.740
_diffrn_reflns_theta_max         29.108
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6354
_reflns_number_gt                5947
_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       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A violet crystal of approximate dimensions 0.759 x 0.342 x 0.208 mm was 
mounted on a glass fiber and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (15 sec/frame scan time 
for a sphere of diffraction data).  The raw frame data was processed 
using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  The diffraction 
symmetry was 2/m and the systematic absences were consistent with the 
monoclinic space group P21/n that was later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral 
atoms were used throughout the analysis.  Hydrogen atoms were located from 
a difference-Fourier map and refined (x,y,z and Uiso). 

Least-squares analysis yielded wR2 = 0.0599 and Goof = 1.046 for 361 variables 
refined against 6354 data (0.73 Å), R1 = 0.0233 for those 5947 data 
with I > 2.0sigma(I).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+1.6009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6354
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_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
Ni1 Ni 0.25038(2) 0.33820(2) 0.55527(2) 0.00930(5) Uani 1 1 d . . . . .
S1 S 0.24108(3) 0.38870(2) 0.88815(2) 0.01411(7) Uani 1 1 d . . . . .
Na1 Na 0.23980(5) 0.48870(3) 0.69432(3) 0.01352(10) Uani 1 1 d . . . . .
O1 O 0.38238(9) 0.38887(5) 0.63715(5) 0.01223(16) Uani 1 1 d . . . . .
O2 O 0.10684(9) 0.39843(5) 0.59187(5) 0.01193(16) Uani 1 1 d . . . . .
O3 O -0.04228(10) 0.50798(5) 0.65222(5) 0.01338(17) Uani 1 1 d . . . . .
O4 O 0.11448(10) 0.62858(6) 0.74169(5) 0.01645(18) Uani 1 1 d . . . . .
O5 O 0.43446(10) 0.62511(6) 0.77540(5) 0.01742(18) Uani 1 1 d . . . . .
O6 O 0.51745(10) 0.46844(6) 0.76215(5) 0.01553(18) Uani 1 1 d . . . . .
O7 O 0.19770(11) 0.43482(6) 0.81467(6) 0.0206(2) Uani 1 1 d . . . . .
O8 O 0.39787(10) 0.39100(6) 0.92446(6) 0.0225(2) Uani 1 1 d . . . . .
O9 O 0.17008(11) 0.31038(6) 0.88802(6) 0.01927(19) Uani 1 1 d . . . . .
N1 N 0.39682(11) 0.28091(6) 0.51807(6) 0.01206(19) Uani 1 1 d . . . . .
N2 N 0.11595(11) 0.28596(6) 0.47552(6) 0.01259(19) Uani 1 1 d . . . . .
F1 F 0.00710(8) 0.45317(5) 0.93110(5) 0.02081(17) Uani 1 1 d . . . . .
F2 F 0.21023(9) 0.52209(5) 0.96907(5) 0.02203(17) Uani 1 1 d . . . . .
F3 F 0.17532(9) 0.41149(5) 1.03114(4) 0.02052(16) Uani 1 1 d . . . . .
C1 C 0.52296(13) 0.36930(7) 0.66368(7) 0.0109(2) Uani 1 1 d . . . . .
C2 C 0.60138(13) 0.41050(7) 0.73353(7) 0.0124(2) Uani 1 1 d . . . . .
C3 C 0.74806(13) 0.39207(8) 0.76620(7) 0.0147(2) Uani 1 1 d . . . . .
H3A H 0.7977 0.4196 0.8132 0.018 Uiso 1 1 calc R U . . .
C4 C 0.82507(14) 0.33280(8) 0.73049(8) 0.0167(2) Uani 1 1 d . . . . .
H4A H 0.9255 0.3198 0.7539 0.020 Uiso 1 1 calc R U . . .
C5 C 0.75416(13) 0.29411(8) 0.66178(8) 0.0153(2) Uani 1 1 d . . . . .
H5A H 0.8068 0.2552 0.6369 0.018 Uiso 1 1 calc R U . . .
C6 C 0.60291(13) 0.31161(7) 0.62734(7) 0.0122(2) Uani 1 1 d . . . . .
C7 C 0.53585(13) 0.27364(7) 0.55259(7) 0.0128(2) Uani 1 1 d . . . . .
H7A H 0.5976 0.2410 0.5267 0.015 Uiso 1 1 calc R U . . .
C8 C 0.34292(14) 0.24268(8) 0.43877(7) 0.0163(2) Uani 1 1 d . . . . .
H8A H 0.4039 0.1946 0.4322 0.020 Uiso 1 1 calc R U . . .
H8B H 0.3481 0.2814 0.3947 0.020 Uiso 1 1 calc R U . . .
C9 C 0.18240(14) 0.21830(8) 0.43741(8) 0.0167(2) Uani 1 1 d . . . . .
H9A H 0.1280 0.2100 0.3813 0.020 Uiso 1 1 calc R U . . .
H9B H 0.1786 0.1675 0.4680 0.020 Uiso 1 1 calc R U . . .
C10 C -0.02365(13) 0.30341(7) 0.45076(7) 0.0127(2) Uani 1 1 d . . . . .
H10A H -0.0788 0.2723 0.4077 0.015 Uiso 1 1 calc R U . . .
C11 C -0.10079(13) 0.36673(7) 0.48399(7) 0.0121(2) Uani 1 1 d . . . . .
C12 C -0.24981(13) 0.38478(8) 0.44540(7) 0.0144(2) Uani 1 1 d . . . . .
H12A H -0.2961 0.3548 0.3993 0.017 Uiso 1 1 calc R U . . .
C13 C -0.32695(13) 0.44531(8) 0.47458(8) 0.0163(2) Uani 1 1 d . . . . .
H13A H -0.4255 0.4582 0.4478 0.020 Uiso 1 1 calc R U . . .
C14 C -0.25994(13) 0.48838(8) 0.54440(8) 0.0148(2) Uani 1 1 d . . . . .
H14A H -0.3141 0.5300 0.5647 0.018 Uiso 1 1 calc R U . . .
C15 C -0.11666(13) 0.47061(7) 0.58347(7) 0.0119(2) Uani 1 1 d . . . . .
C16 C -0.03076(13) 0.40991(7) 0.55319(7) 0.0108(2) Uani 1 1 d . . . . .
C17 C -0.12122(14) 0.57105(7) 0.68393(8) 0.0144(2) Uani 1 1 d . . . . .
H17A H -0.2159 0.5499 0.6956 0.017 Uiso 1 1 calc R U . . .
H17B H -0.1448 0.6156 0.6443 0.017 Uiso 1 1 calc R U . . .
C18 C -0.02293(14) 0.60151(8) 0.76016(8) 0.0164(2) Uani 1 1 d . . . . .
H18A H -0.0726 0.6467 0.7828 0.020 Uiso 1 1 calc R U . . .
H18B H -0.0040 0.5576 0.8007 0.020 Uiso 1 1 calc R U . . .
C19 C 0.19831(15) 0.67488(8) 0.80654(8) 0.0173(2) Uani 1 1 d . . . . .
H19A H 0.2115 0.6435 0.8573 0.021 Uiso 1 1 calc R U . . .
H19B H 0.1444 0.7255 0.8136 0.021 Uiso 1 1 calc R U . . .
C20 C 0.34889(15) 0.69477(8) 0.78745(8) 0.0183(3) Uani 1 1 d . . . . .
H20A H 0.3338 0.7286 0.7382 0.022 Uiso 1 1 calc R U . . .
H20B H 0.4064 0.7272 0.8323 0.022 Uiso 1 1 calc R U . . .
C21 C 0.48058(14) 0.57783(8) 0.84657(7) 0.0153(2) Uani 1 1 d . . . . .
H21A H 0.3935 0.5506 0.8614 0.018 Uiso 1 1 calc R U . . .
H21B H 0.5275 0.6130 0.8920 0.018 Uiso 1 1 calc R U . . .
C22 C 0.59087(14) 0.51572(8) 0.82955(7) 0.0154(2) Uani 1 1 d . . . . .
H22A H 0.6798 0.5428 0.8167 0.019 Uiso 1 1 calc R U . . .
H22B H 0.6233 0.4806 0.8772 0.019 Uiso 1 1 calc R U . . .
C23 C 0.15473(14) 0.44693(8) 0.95851(7) 0.0148(2) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.8475(8) . ?
Ni1 N2 1.8488(10) . ?
Ni1 O2 1.8506(8) . ?
Ni1 N1 1.8506(10) . ?
Ni1 Na1 3.4374(6) . ?
S1 O8 1.4448(10) . ?
S1 O7 1.4448(10) . ?
S1 O9 1.4474(10) . ?
S1 C23 1.8283(13) . ?
Na1 O7 2.3243(11) . ?
Na1 O1 2.4209(10) . ?
Na1 O2 2.4225(10) . ?
Na1 O3 2.5580(10) . ?
Na1 O6 2.5936(10) . ?
Na1 O4 2.7680(11) . ?
O1 C1 1.3159(14) . ?
O2 C16 1.3124(14) . ?
O3 C15 1.3720(14) . ?
O3 C17 1.4317(14) . ?
O4 C18 1.4271(15) . ?
O4 C19 1.4290(15) . ?
O5 C21 1.4269(15) . ?
O5 C20 1.4291(16) . ?
O6 C2 1.3745(15) . ?
O6 C22 1.4341(14) . ?
N1 C7 1.2958(16) . ?
N1 C8 1.4763(15) . ?
N2 C10 1.2955(16) . ?
N2 C9 1.4801(15) . ?
F1 C23 1.3425(14) . ?
F2 C23 1.3397(14) . ?
F3 C23 1.3404(14) . ?
C1 C6 1.4147(16) . ?
C1 C2 1.4274(16) . ?
C2 C3 1.3803(16) . ?
C3 C4 1.4107(18) . ?
C4 C5 1.3715(18) . ?
C5 C6 1.4207(16) . ?
C6 C7 1.4356(17) . ?
C8 C9 1.5194(17) . ?
C10 C11 1.4376(17) . ?
C11 C16 1.4112(16) . ?
C11 C12 1.4217(16) . ?
C12 C13 1.3715(18) . ?
C13 C14 1.4105(18) . ?
C14 C15 1.3777(16) . ?
C15 C16 1.4307(16) . ?
C17 C18 1.5048(18) . ?
C19 C20 1.5133(19) . ?
C21 C22 1.5067(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2 178.36(4) . . ?
O1 Ni1 O2 84.68(4) . . ?
N2 Ni1 O2 94.67(4) . . ?
O1 Ni1 N1 94.42(4) . . ?
N2 Ni1 N1 86.27(5) . . ?
O2 Ni1 N1 178.23(4) . . ?
O1 Ni1 Na1 42.47(3) . . ?
N2 Ni1 Na1 137.03(3) . . ?
O2 Ni1 Na1 42.55(3) . . ?
N1 Ni1 Na1 136.36(3) . . ?
O8 S1 O7 115.56(6) . . ?
O8 S1 O9 115.58(6) . . ?
O7 S1 O9 115.06(6) . . ?
O8 S1 C23 103.36(6) . . ?
O7 S1 C23 101.72(6) . . ?
O9 S1 C23 102.63(6) . . ?
O7 Na1 O1 106.65(4) . . ?
O7 Na1 O2 104.14(4) . . ?
O1 Na1 O2 61.90(3) . . ?
O7 Na1 O3 87.55(4) . . ?
O1 Na1 O3 124.62(3) . . ?
O2 Na1 O3 62.74(3) . . ?
O7 Na1 O6 83.21(4) . . ?
O1 Na1 O6 61.98(3) . . ?
O2 Na1 O6 123.07(3) . . ?
O3 Na1 O6 170.10(4) . . ?
O7 Na1 O4 85.11(4) . . ?
O1 Na1 O4 166.32(4) . . ?
O2 Na1 O4 122.87(3) . . ?
O3 Na1 O4 61.52(3) . . ?
O6 Na1 O4 113.93(3) . . ?
O7 Na1 Ni1 110.83(3) . . ?
O1 Na1 Ni1 31.02(2) . . ?
O2 Na1 Ni1 31.10(2) . . ?
O3 Na1 Ni1 93.67(2) . . ?
O6 Na1 Ni1 92.92(2) . . ?
O4 Na1 Ni1 150.65(3) . . ?
C1 O1 Ni1 126.41(8) . . ?
C1 O1 Na1 126.82(7) . . ?
Ni1 O1 Na1 106.51(4) . . ?
C16 O2 Ni1 125.84(8) . . ?
C16 O2 Na1 124.30(7) . . ?
Ni1 O2 Na1 106.34(4) . . ?
C15 O3 C17 116.29(9) . . ?
C15 O3 Na1 118.88(7) . . ?
C17 O3 Na1 122.90(7) . . ?
C18 O4 C19 111.18(9) . . ?
C18 O4 Na1 103.67(7) . . ?
C19 O4 Na1 118.61(7) . . ?
C21 O5 C20 113.48(10) . . ?
C2 O6 C22 116.94(9) . . ?
C2 O6 Na1 120.07(7) . . ?
C22 O6 Na1 122.99(7) . . ?
S1 O7 Na1 153.00(6) . . ?
C7 N1 C8 119.37(10) . . ?
C7 N1 Ni1 127.37(9) . . ?
C8 N1 Ni1 113.23(8) . . ?
C10 N2 C9 119.44(10) . . ?
C10 N2 Ni1 127.05(9) . . ?
C9 N2 Ni1 113.50(8) . . ?
O1 C1 C6 124.93(11) . . ?
O1 C1 C2 117.50(11) . . ?
C6 C1 C2 117.56(10) . . ?
O6 C2 C3 125.43(11) . . ?
O6 C2 C1 113.55(10) . . ?
C3 C2 C1 121.01(11) . . ?
C2 C3 C4 120.71(11) . . ?
C5 C4 C3 119.60(11) . . ?
C4 C5 C6 120.73(12) . . ?
C1 C6 C5 120.33(11) . . ?
C1 C6 C7 120.66(10) . . ?
C5 C6 C7 118.90(11) . . ?
N1 C7 C6 124.46(11) . . ?
N1 C8 C9 105.90(10) . . ?
N2 C9 C8 105.88(10) . . ?
N2 C10 C11 124.40(11) . . ?
C16 C11 C12 120.72(11) . . ?
C16 C11 C10 121.00(11) . . ?
C12 C11 C10 118.29(11) . . ?
C13 C12 C11 120.21(11) . . ?
C12 C13 C14 120.01(11) . . ?
C15 C14 C13 120.54(11) . . ?
O3 C15 C14 125.12(11) . . ?
O3 C15 C16 113.81(10) . . ?
C14 C15 C16 121.06(11) . . ?
O2 C16 C11 124.96(11) . . ?
O2 C16 C15 117.63(10) . . ?
C11 C16 C15 117.40(10) . . ?
O3 C17 C18 107.72(10) . . ?
O4 C18 C17 108.63(10) . . ?
O4 C19 C20 108.96(10) . . ?
O5 C20 C19 113.84(11) . . ?
O5 C21 C22 107.93(10) . . ?
O6 C22 C21 107.28(10) . . ?
F2 C23 F3 107.57(10) . . ?
F2 C23 F1 107.69(10) . . ?
F3 C23 F1 107.35(10) . . ?
F2 C23 S1 111.87(9) . . ?
F3 C23 S1 111.58(9) . . ?
F1 C23 S1 110.58(8) . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.053

