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

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

data_pasc29
_database_code_depnum_ccdc_archive 'CCDC 1420980'
# end Validation Reply Form


_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT201_pasc29              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 4 Report
RESPONSE: Disordered atoms were refined isotropically
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 Cl Co F12 Li2 N O6'
_chemical_formula_weight         814.80

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'
Li Li -0.0003 0.0001 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   13.7122(14)
_cell_length_b                   14.9092(15)
_cell_length_c                   17.2336(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.473(2)
_cell_angle_gamma                90
_cell_volume                     3484.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4013
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plates
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.673
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9055
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48152
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8024
_reflns_number_gt                6014
_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 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

One dme ligand is disordered except for the coordinated oxygen atoms. Its carbon
 and hydrogen atoms were refined in two parts with their site occupation factors
 dependently refined.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+0.1460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8024
_refine_ls_number_parameters     465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.006
_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
Co1 Co 0.17410(2) 0.80107(2) 0.10870(2) 0.01558(8) Uani 1 1 d . . . . .
F1 F -0.08059(9) 0.68227(10) 0.23051(7) 0.0342(3) Uani 1 1 d . . . . .
F2 F 0.06426(9) 0.66866(10) 0.19846(7) 0.0353(3) Uani 1 1 d . . . . .
F3 F 0.04044(10) 0.76130(11) 0.28918(7) 0.0428(4) Uani 1 1 d . . . . .
F4 F -0.1241(1) 0.93275(9) 0.13148(9) 0.0400(3) Uani 1 1 d . . . . .
F5 F -0.16713(9) 0.84198(10) 0.21828(8) 0.0380(4) Uani 1 1 d . . . . .
F6 F -0.03806(9) 0.92393(11) 0.24550(8) 0.0469(4) Uani 1 1 d . . . . .
F7 F 0.14368(9) 0.86179(9) -0.07592(8) 0.0321(3) Uani 1 1 d . . . . .
F8 F 0.28515(10) 0.92324(9) -0.07582(8) 0.0369(3) Uani 1 1 d . . . . .
F9 F 0.23698(11) 0.81865(9) -0.15877(7) 0.0367(3) Uani 1 1 d . . . . .
F10 F 0.43486(8) 0.69503(9) 0.01087(7) 0.0313(3) Uani 1 1 d . . . . .
F11 F 0.41650(9) 0.75686(9) -0.10360(7) 0.0320(3) Uani 1 1 d . . . . .
F12 F 0.44409(9) 0.83825(9) -0.00052(7) 0.0324(3) Uani 1 1 d . . . . .
Cl1 Cl 0.28113(4) 0.84880(4) 0.22304(3) 0.02499(12) Uani 1 1 d . . . . .
O1 O 0.06490(9) 0.85035(10) 0.15359(8) 0.0210(3) Uani 1 1 d . . . . .
O2 O 0.28363(9) 0.80657(9) 0.05091(8) 0.0187(3) Uani 1 1 d . . . . .
O3 O 0.15335(12) 1.04031(10) 0.15312(9) 0.0329(4) Uani 1 1 d . . . . .
O4 O 0.14223(12) 1.02835(10) 0.30479(8) 0.0313(4) Uani 1 1 d . . . . .
O5 O 0.44677(16) 0.97411(14) 0.12985(12) 0.0583(6) Uani 1 1 d . . . . .
O6 O 0.51654(13) 0.81641(17) 0.17687(12) 0.0614(6) Uani 1 1 d . . . . .
N1 N 0.09418(11) 0.72400(11) 0.03648(9) 0.0163(3) Uani 1 1 d . . . . .
Li1 Li 0.1272(3) 0.9393(2) 0.2193(2) 0.0265(8) Uani 1 1 d . . . . .
Li2 Li 0.3864(3) 0.8556(3) 0.1237(2) 0.0283(8) Uani 1 1 d . . . . .
C1 C -0.02086(14) 0.80340(14) 0.15678(11) 0.0190(4) Uani 1 1 d . . . . .
C2 C -0.06703(14) 0.76109(13) 0.07890(11) 0.0156(4) Uani 1 1 d . . . . .
C3 C -0.00877(13) 0.72634(13) 0.02340(11) 0.0154(4) Uani 1 1 d . . . . .
C4 C -0.06165(14) 0.69848(13) -0.04901(11) 0.0189(4) Uani 1 1 d . . . . .
H4A H -0.0255 0.6805 -0.0894 0.023 Uiso 1 1 calc R U . . .
C5 C -0.16358(15) 0.69598(14) -0.06410(11) 0.0208(4) Uani 1 1 d . . . . .
H5A H -0.1953 0.6757 -0.1137 0.025 Uiso 1 1 calc R U . . .
C6 C -0.22047(14) 0.72285(14) -0.00748(12) 0.0200(4) Uani 1 1 d . . . . .
C7 C -0.17010(14) 0.75593(13) 0.06202(11) 0.0177(4) Uani 1 1 d . . . . .
H7A H -0.2076 0.7764 0.1007 0.021 Uiso 1 1 calc R U . . .
C8 C -0.00007(15) 0.72874(17) 0.21892(12) 0.0271(5) Uani 1 1 d . . . . .
C9 C -0.08920(15) 0.87505(17) 0.18736(14) 0.0311(5) Uani 1 1 d . . . . .
C10 C -0.33161(15) 0.71658(17) -0.02048(14) 0.0315(5) Uani 1 1 d . . . . .
H10A H -0.3590 0.7647 0.0085 0.047 Uiso 1 1 calc R U . . .
H10B H -0.3518 0.6583 -0.0018 0.047 Uiso 1 1 calc R U . . .
H10C H -0.3562 0.7226 -0.0766 0.047 Uiso 1 1 calc R U . . .
C11 C 0.28291(13) 0.77348(14) -0.02423(11) 0.0173(4) Uani 1 1 d . . . . .
C12 C 0.22869(13) 0.68304(13) -0.04036(11) 0.0160(4) Uani 1 1 d . . . . .
C13 C 0.14177(13) 0.66239(13) -0.00783(11) 0.0164(4) Uani 1 1 d . . . . .
C14 C 0.10624(14) 0.57406(13) -0.01756(12) 0.0201(4) Uani 1 1 d . . . . .
H14A H 0.0521 0.5570 0.0079 0.024 Uiso 1 1 calc R U . . .
C15 C 0.14614(14) 0.51086(14) -0.06224(11) 0.0206(4) Uani 1 1 d . . . . .
H15A H 0.1188 0.4523 -0.0676 0.025 Uiso 1 1 calc R U . . .
C16 C 0.22676(15) 0.53296(14) -0.09957(11) 0.0206(4) Uani 1 1 d . . . . .
C17 C 0.26627(14) 0.61758(14) -0.08689(11) 0.0189(4) Uani 1 1 d . . . . .
H17A H 0.3221 0.6327 -0.1109 0.023 Uiso 1 1 calc R U . . .
C18 C 0.23723(15) 0.84470(15) -0.08404(12) 0.0246(5) Uani 1 1 d . . . . .
C19 C 0.39473(15) 0.76495(16) -0.03102(12) 0.0245(5) Uani 1 1 d . . . . .
C20 C 0.27067(16) 0.46593(15) -0.15067(13) 0.0272(5) Uani 1 1 d . . . . .
H20A H 0.3425 0.4731 -0.1436 0.041 Uiso 1 1 calc R U . . .
H20B H 0.2436 0.4763 -0.2058 0.041 Uiso 1 1 calc R U . . .
H20C H 0.2543 0.4049 -0.1357 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1686(3) 1.12051(19) 0.19897(16) 0.0590(9) Uani 1 1 d . . . . .
H21A H 0.1057 1.1531 0.1984 0.071 Uiso 1 1 calc R U . . .
H21B H 0.2159 1.1604 0.1776 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2090(3) 1.09224(19) 0.28101(16) 0.0585(9) Uani 1 1 d . . . . .
H22A H 0.2752 1.0652 0.2824 0.070 Uiso 1 1 calc R U . . .
H22B H 0.2148 1.1447 0.3166 0.070 Uiso 1 1 calc R U . . .
C23 C 0.10741(19) 1.05639(18) 0.07444(13) 0.0379(6) Uani 1 1 d . . . . .
H23A H 0.1490 1.0964 0.0483 0.057 Uiso 1 1 calc R U . . .
H23B H 0.0429 1.0844 0.0751 0.057 Uiso 1 1 calc R U . . .
H23C H 0.0988 0.9994 0.0460 0.057 Uiso 1 1 calc R U . . .
C24 C 0.1636(2) 1.00799(19) 0.38618(14) 0.0497(7) Uani 1 1 d . . . . .
H24A H 0.1570 1.0624 0.4169 0.075 Uiso 1 1 calc R U . . .
H24B H 0.2311 0.9851 0.3982 0.075 Uiso 1 1 calc R U . . .
H24C H 0.1173 0.9624 0.3995 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5319(4) 0.9631(4) 0.1965(4) 0.0588(19) Uiso 0.555(8) 1 d . . P A 1
H25A H 0.5843 1.0062 0.1881 0.071 Uiso 0.555(8) 1 calc R U P A 1
H25B H 0.5083 0.9801 0.2461 0.071 Uiso 0.555(8) 1 calc R U P A 1
C26 C 0.5764(5) 0.8734(5) 0.2068(4) 0.0541(17) Uiso 0.555(8) 1 d . . P A 1
H26A H 0.6368 0.8710 0.1816 0.065 Uiso 0.555(8) 1 calc R U P A 1
H26B H 0.5953 0.8605 0.2634 0.065 Uiso 0.555(8) 1 calc R U P A 1
C27 C 0.4064(5) 1.0483(4) 0.1171(4) 0.0548(17) Uiso 0.555(8) 1 d . . P A 1
H27A H 0.3703 1.0635 0.1603 0.082 Uiso 0.555(8) 1 calc R U P A 1
H27B H 0.3604 1.0459 0.0679 0.082 Uiso 0.555(8) 1 calc R U P A 1
H27C H 0.4567 1.0941 0.1130 0.082 Uiso 0.555(8) 1 calc R U P A 1
C28 C 0.5501(5) 0.7182(5) 0.1940(4) 0.0599(18) Uiso 0.555(8) 1 d . . P A 1
H28A H 0.4981 0.6772 0.1706 0.090 Uiso 0.555(8) 1 calc R U P A 1
H28B H 0.5629 0.7086 0.2509 0.090 Uiso 0.555(8) 1 calc R U P A 1
H28C H 0.6104 0.7067 0.1714 0.090 Uiso 0.555(8) 1 calc R U P A 1
C25' C 0.5367(5) 0.9826(5) 0.1464(5) 0.054(2) Uiso 0.445(8) 1 d . . P A 2
H25C H 0.5524 1.0390 0.1760 0.065 Uiso 0.445(8) 1 calc R U P A 2
H25D H 0.5671 0.9854 0.0977 0.065 Uiso 0.445(8) 1 calc R U P A 2
C26' C 0.5733(5) 0.9109(6) 0.1909(5) 0.0492(19) Uiso 0.445(8) 1 d . . P A 2
H26C H 0.5752 0.9273 0.2467 0.059 Uiso 0.445(8) 1 calc R U P A 2
H26D H 0.6423 0.9015 0.1821 0.059 Uiso 0.445(8) 1 calc R U P A 2
C27' C 0.3897(6) 1.0535(5) 0.0773(6) 0.058(2) Uiso 0.445(8) 1 d . . P A 2
H27D H 0.3183 1.0447 0.0737 0.086 Uiso 0.445(8) 1 calc R U P A 2
H27E H 0.4083 1.0522 0.0245 0.086 Uiso 0.445(8) 1 calc R U P A 2
H27F H 0.4078 1.1116 0.1018 0.086 Uiso 0.445(8) 1 calc R U P A 2
C28' C 0.5567(8) 0.7549(8) 0.2120(6) 0.080(3) Uiso 0.445(8) 1 d . . P A 2
H28D H 0.5179 0.7002 0.1994 0.120 Uiso 0.445(8) 1 calc R U P A 2
H28E H 0.5628 0.7667 0.2685 0.120 Uiso 0.445(8) 1 calc R U P A 2
H28F H 0.6225 0.7472 0.1972 0.120 Uiso 0.445(8) 1 calc R U P A 2


_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
Co1 N1 1.9154(16) . ?
Co1 O2 1.9223(12) . ?
Co1 O1 1.9291(13) . ?
Co1 Cl1 2.3855(6) . ?
Co1 Li1 2.942(4) . ?
Co1 Li2 2.996(3) . ?
F1 C8 1.343(2) . ?
F2 C8 1.340(3) . ?
F3 C8 1.346(2) . ?
F4 C9 1.327(3) . ?
F5 C9 1.355(2) . ?
F6 C9 1.349(2) . ?
F6 Li1 2.385(4) . ?
F7 C18 1.335(2) . ?
F8 C18 1.340(2) . ?
F9 C18 1.345(2) . ?
F10 C19 1.339(3) . ?
F11 C19 1.333(2) . ?
F12 C19 1.351(2) . ?
F12 Li2 2.404(4) . ?
Cl1 Li2 2.398(4) . ?
Cl1 Li1 2.498(4) . ?
O1 C1 1.377(2) . ?
O1 Li1 1.867(4) . ?
O2 C11 1.384(2) . ?
O2 Li2 1.890(4) . ?
O3 C23 1.429(3) . ?
O3 C21 1.432(3) . ?
O3 Li1 1.955(4) . ?
O4 C22 1.423(3) . ?
O4 C24 1.423(3) . ?
O4 Li1 1.971(4) . ?
O5 C25' 1.230(7) . ?
O5 C27 1.242(6) . ?
O5 C25 1.522(7) . ?
O5 C27' 1.620(9) . ?
O5 Li2 1.948(4) . ?
O6 C28' 1.188(11) . ?
O6 C26 1.240(7) . ?
O6 C28 1.550(8) . ?
O6 C26' 1.610(8) . ?
O6 Li2 1.971(4) . ?
N1 C3 1.397(2) . ?
N1 C13 1.414(2) . ?
Li1 C22 2.690(4) . ?
Li2 C25 2.719(7) . ?
Li2 C26' 2.777(8) . ?
Li2 C25' 2.784(8) . ?
C1 C2 1.533(3) . ?
C1 C8 1.542(3) . ?
C1 C9 1.563(3) . ?
C2 C7 1.402(3) . ?
C2 C3 1.431(3) . ?
C3 C4 1.410(3) . ?
C4 C5 1.384(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.382(3) . ?
C6 C10 1.510(3) . ?
C7 H7A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.545(3) . ?
C11 C18 1.547(3) . ?
C11 C19 1.560(3) . ?
C12 C17 1.408(3) . ?
C12 C13 1.423(2) . ?
C13 C14 1.406(3) . ?
C14 C15 1.380(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.398(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.378(3) . ?
C16 C20 1.514(3) . ?
C17 H17A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.501(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.470(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25' C26' 1.368(10) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?

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
N1 Co1 O2 96.01(6) . . ?
N1 Co1 O1 94.90(6) . . ?
O2 Co1 O1 154.61(6) . . ?
N1 Co1 Cl1 159.91(5) . . ?
O2 Co1 Cl1 89.01(4) . . ?
O1 Co1 Cl1 88.55(4) . . ?
N1 Co1 Li1 133.03(9) . . ?
O2 Co1 Li1 124.62(8) . . ?
O1 Co1 Li1 38.43(8) . . ?
Cl1 Co1 Li1 54.73(8) . . ?
N1 Co1 Li2 132.41(8) . . ?
O2 Co1 Li2 37.82(8) . . ?
O1 Co1 Li2 131.57(8) . . ?
Cl1 Co1 Li2 51.40(7) . . ?
Li1 Co1 Li2 93.24(10) . . ?
C9 F6 Li1 108.40(14) . . ?
C19 F12 Li2 102.82(14) . . ?
Co1 Cl1 Li2 77.57(9) . . ?
Co1 Cl1 Li1 74.05(8) . . ?
Li2 Cl1 Li1 123.65(13) . . ?
C1 O1 Li1 130.83(16) . . ?
C1 O1 Co1 122.72(12) . . ?
Li1 O1 Co1 101.61(13) . . ?
C11 O2 Li2 131.35(16) . . ?
C11 O2 Co1 124.82(11) . . ?
Li2 O2 Co1 103.61(12) . . ?
C23 O3 C21 113.1(2) . . ?
C23 O3 Li1 126.17(18) . . ?
C21 O3 Li1 110.24(17) . . ?
C22 O4 C24 112.3(2) . . ?
C22 O4 Li1 103.70(18) . . ?
C24 O4 Li1 125.20(18) . . ?
C27 O5 C25 120.1(4) . . ?
C25' O5 C27' 116.1(5) . . ?
C25' O5 Li2 120.6(4) . . ?
C27 O5 Li2 128.6(3) . . ?
C25 O5 Li2 102.5(3) . . ?
C27' O5 Li2 117.8(3) . . ?
C26 O6 C28 114.1(4) . . ?
C28' O6 C26' 114.9(6) . . ?
C28' O6 Li2 141.8(6) . . ?
C26 O6 Li2 119.3(4) . . ?
C28 O6 Li2 126.3(3) . . ?
C26' O6 Li2 101.3(3) . . ?
C3 N1 C13 117.70(16) . . ?
C3 N1 Co1 123.90(12) . . ?
C13 N1 Co1 118.38(12) . . ?
O1 Li1 O3 107.45(18) . . ?
O1 Li1 O4 156.9(2) . . ?
O3 Li1 O4 84.78(16) . . ?
O1 Li1 F6 71.61(13) . . ?
O3 Li1 F6 116.46(19) . . ?
O4 Li1 F6 85.48(14) . . ?
O1 Li1 Cl1 86.63(14) . . ?
O3 Li1 Cl1 101.76(15) . . ?
O4 Li1 Cl1 110.46(17) . . ?
F6 Li1 Cl1 139.99(17) . . ?
O1 Li1 C22 165.6(2) . . ?
O3 Li1 C22 58.38(12) . . ?
O4 Li1 C22 30.91(9) . . ?
F6 Li1 C22 111.04(16) . . ?
Cl1 Li1 C22 98.39(15) . . ?
O1 Li1 Co1 39.96(8) . . ?
O3 Li1 Co1 94.87(13) . . ?
O4 Li1 Co1 161.28(19) . . ?
F6 Li1 Co1 111.09(13) . . ?
Cl1 Li1 Co1 51.22(7) . . ?
C22 Li1 Co1 137.00(15) . . ?
O2 Li2 O5 131.0(2) . . ?
O2 Li2 O6 136.8(2) . . ?
O5 Li2 O6 83.98(17) . . ?
O2 Li2 Cl1 89.39(14) . . ?
O5 Li2 Cl1 107.19(17) . . ?
O6 Li2 Cl1 104.77(18) . . ?
O2 Li2 F12 71.21(13) . . ?
O5 Li2 F12 87.29(15) . . ?
O6 Li2 F12 89.29(15) . . ?
Cl1 Li2 F12 160.56(17) . . ?
O2 Li2 C25 163.6(3) . . ?
O5 Li2 C25 33.13(17) . . ?
O6 Li2 C25 53.65(17) . . ?
Cl1 Li2 C25 100.0(2) . . ?
F12 Li2 C25 99.15(19) . . ?
O2 Li2 C26' 160.6(2) . . ?
O5 Li2 C26' 49.4(2) . . ?
O6 Li2 C26' 34.6(2) . . ?
Cl1 Li2 C26' 109.3(2) . . ?
F12 Li2 C26' 89.90(19) . . ?
O2 Li2 C25' 145.1(3) . . ?
O5 Li2 C25' 22.35(17) . . ?
O6 Li2 C25' 62.3(2) . . ?
Cl1 Li2 C25' 116.1(2) . . ?
F12 Li2 C25' 82.2(2) . . ?
C26' Li2 C25' 28.5(2) . . ?
O2 Li2 Co1 38.57(8) . . ?
O5 Li2 Co1 130.59(18) . . ?
O6 Li2 Co1 139.6(2) . . ?
Cl1 Li2 Co1 51.03(7) . . ?
F12 Li2 Co1 109.69(13) . . ?
C25 Li2 Co1 146.9(2) . . ?
C26' Li2 Co1 160.3(2) . . ?
C25' Li2 Co1 152.4(2) . . ?
O1 C1 C2 114.79(15) . . ?
O1 C1 C8 108.86(16) . . ?
C2 C1 C8 108.74(17) . . ?
O1 C1 C9 102.95(16) . . ?
C2 C1 C9 112.69(16) . . ?
C8 C1 C9 108.53(17) . . ?
C7 C2 C3 119.10(17) . . ?
C7 C2 C1 118.54(16) . . ?
C3 C2 C1 122.36(16) . . ?
N1 C3 C4 120.73(16) . . ?
N1 C3 C2 123.49(17) . . ?
C4 C3 C2 115.68(17) . . ?
C5 C4 C3 123.20(17) . . ?
C5 C4 H4A 118.4 . . ?
C3 C4 H4A 118.4 . . ?
C4 C5 C6 120.95(18) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C5 116.68(17) . . ?
C7 C6 C10 121.01(18) . . ?
C5 C6 C10 122.32(19) . . ?
C6 C7 C2 123.99(17) . . ?
C6 C7 H7A 118.0 . . ?
C2 C7 H7A 118.0 . . ?
F2 C8 F1 106.36(19) . . ?
F2 C8 F3 106.10(17) . . ?
F1 C8 F3 106.95(15) . . ?
F2 C8 C1 111.17(15) . . ?
F1 C8 C1 113.81(17) . . ?
F3 C8 C1 111.97(19) . . ?
F4 C9 F6 106.3(2) . . ?
F4 C9 F5 107.47(17) . . ?
F6 C9 F5 104.97(17) . . ?
F4 C9 C1 111.61(17) . . ?
F6 C9 C1 110.36(17) . . ?
F5 C9 C1 115.5(2) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C12 114.59(15) . . ?
O2 C11 C18 108.98(16) . . ?
C12 C11 C18 110.02(16) . . ?
O2 C11 C19 103.15(15) . . ?
C12 C11 C19 111.56(16) . . ?
C18 C11 C19 108.18(16) . . ?
C17 C12 C13 118.18(17) . . ?
C17 C12 C11 120.03(16) . . ?
C13 C12 C11 121.77(16) . . ?
C14 C13 N1 119.58(16) . . ?
C14 C13 C12 116.82(17) . . ?
N1 C13 C12 123.50(17) . . ?
C15 C14 C13 123.19(17) . . ?
C15 C14 H14A 118.4 . . ?
C13 C14 H14A 118.4 . . ?
C14 C15 C16 120.08(19) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 117.52(18) . . ?
C17 C16 C20 121.05(17) . . ?
C15 C16 C20 121.41(19) . . ?
C16 C17 C12 123.82(17) . . ?
C16 C17 H17A 118.1 . . ?
C12 C17 H17A 118.1 . . ?
F7 C18 F8 106.62(18) . . ?
F7 C18 F9 106.77(17) . . ?
F8 C18 F9 106.60(16) . . ?
F7 C18 C11 111.23(15) . . ?
F8 C18 C11 112.66(17) . . ?
F9 C18 C11 112.55(18) . . ?
F11 C19 F10 107.72(17) . . ?
F11 C19 F12 105.64(16) . . ?
F10 C19 F12 106.11(17) . . ?
F11 C19 C11 115.85(17) . . ?
F10 C19 C11 110.69(16) . . ?
F12 C19 C11 110.27(17) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 106.8(2) . . ?
O3 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O3 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
O4 C22 C21 107.2(2) . . ?
O4 C22 Li1 45.39(12) . . ?
C21 C22 Li1 77.96(17) . . ?
O4 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
Li1 C22 H22A 89.5 . . ?
O4 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
Li1 C22 H22B 154.8 . . ?
H22A C22 H22B 108.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 O5 116.6(5) . . ?
C26 C25 Li2 77.4(4) . . ?
O5 C25 Li2 44.4(2) . . ?
C26 C25 H25A 108.1 . . ?
O5 C25 H25A 108.1 . . ?
Li2 C25 H25A 144.5 . . ?
C26 C25 H25B 108.1 . . ?
O5 C25 H25B 108.1 . . ?
Li2 C25 H25B 103.7 . . ?
H25A C25 H25B 107.3 . . ?
O6 C26 C25 109.6(5) . . ?
O6 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
O6 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C25' C26' 108.8(6) . . ?
O5 C25' Li2 37.0(3) . . ?
C26' C25' Li2 75.5(4) . . ?
O5 C25' H25C 109.9 . . ?
C26' C25' H25C 109.9 . . ?
Li2 C25' H25C 138.6 . . ?
O5 C25' H25D 109.9 . . ?
C26' C25' H25D 109.9 . . ?
Li2 C25' H25D 107.7 . . ?
H25C C25' H25D 108.3 . . ?
C25' C26' O6 118.1(6) . . ?
C25' C26' Li2 76.0(4) . . ?
O6 C26' Li2 44.1(2) . . ?
C25' C26' H26C 107.8 . . ?
O6 C26' H26C 107.8 . . ?
Li2 C26' H26C 111.6 . . ?
C25' C26' H26D 107.8 . . ?
O6 C26' H26D 107.8 . . ?
Li2 C26' H26D 137.6 . . ?
H26C C26' H26D 107.1 . . ?
O5 C27' H27D 109.5 . . ?
O5 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
O5 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
O6 C28' H28D 109.5 . . ?
O6 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
O6 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_pasc30
_database_code_depnum_ccdc_archive 'CCDC 1420981'
# end Validation Reply Form 

_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_pasc30              
;
PROBLEM: Hirshfeld Test Diff for O7 -- C30 .. 7.3 su
RESPONSE: O7-C30 is part of the bridging dme ligand
located on an inversion center and may have a low 
level of disorder.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H74 Cl2 F24 Li4 Mn2 N2 O14'
_chemical_formula_weight         1711.75

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'
Li Li -0.0003 0.0001 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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                   11.7492(6)
_cell_length_b                   12.6849(7)
_cell_length_c                   15.5600(8)
_cell_angle_alpha                66.5970(11)
_cell_angle_beta                 72.1457(11)
_cell_angle_gamma                63.4597(10)
_cell_volume                     1880.28(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9658
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    0.525
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9425
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30339
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.444
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8637
_reflns_number_gt                6608
_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 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The dimers are located in inversion centers with the linking ligand being a dme
 where C30 connects to its symmetry equivalent. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8637
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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
Mn1 Mn -0.02683(2) 0.01768(2) -0.22231(2) 0.01241(7) Uani 1 1 d . . . . .
Li1 Li 0.1683(3) -0.1657(3) -0.3288(2) 0.0206(6) Uani 1 1 d . . . . .
Li2 Li 0.0766(3) 0.2293(3) -0.3075(2) 0.0223(7) Uani 1 1 d . . . . .
Cl1 Cl 0.17053(4) 0.03225(4) -0.34274(3) 0.01918(10) Uani 1 1 d . . . . .
F1 F -0.09879(11) -0.20922(10) -0.05466(7) 0.0303(3) Uani 1 1 d . . . . .
F2 F -0.13216(11) -0.3526(1) -0.07122(8) 0.0364(3) Uani 1 1 d . . . . .
F3 F 0.0608(1) -0.36079(10) -0.09350(8) 0.0360(3) Uani 1 1 d . . . . .
F4 F -0.02559(10) -0.24639(10) -0.36158(8) 0.0290(3) Uani 1 1 d . . . . .
F5 F -0.04797(10) -0.39766(9) -0.23753(9) 0.0335(3) Uani 1 1 d . . . . .
F6 F 0.12166(10) -0.35583(10) -0.27402(9) 0.0311(3) Uani 1 1 d . . . . .
F7 F -0.24452(10) 0.24765(9) -0.34836(7) 0.0252(2) Uani 1 1 d . . . . .
F8 F -0.3705(1) 0.41906(10) -0.32097(8) 0.0324(3) Uani 1 1 d . . . . .
F9 F -0.17824(11) 0.39648(10) -0.39587(7) 0.0279(3) Uani 1 1 d . . . . .
F10 F -0.27653(9) 0.50633(8) -0.23489(7) 0.0213(2) Uani 1 1 d . . . . .
F11 F -0.15568(9) 0.36842(9) -0.12966(7) 0.0207(2) Uani 1 1 d . . . . .
F12 F -0.07426(9) 0.41554(9) -0.27678(7) 0.0199(2) Uani 1 1 d . . . . .
O1 O 0.01093(10) -0.14237(10) -0.24762(8) 0.0138(2) Uani 1 1 d . . . . .
O2 O -0.07442(10) 0.20056(10) -0.23609(8) 0.0141(2) Uani 1 1 d . . . . .
O3 O 0.23684(11) -0.16787(11) -0.46257(8) 0.0222(3) Uani 1 1 d . . . . .
O4 O 0.33955(11) -0.29143(11) -0.30312(9) 0.0209(3) Uani 1 1 d . . . . .
O5 O 0.20884(12) 0.24788(11) -0.26312(8) 0.0218(3) Uani 1 1 d . . . . .
O6 O 0.13540(12) 0.33472(11) -0.43287(8) 0.0214(3) Uani 1 1 d . . . . .
O7 O 0.07392(12) -0.05902(12) -0.10161(8) 0.0241(3) Uani 1 1 d . . . . .
N1 N -0.21824(12) 0.04036(12) -0.17718(9) 0.0126(3) Uani 1 1 d . . . . .
C1 C -0.06898(15) -0.20803(14) -0.21376(12) 0.0147(3) Uani 1 1 d . . . . .
C2 C -0.21165(15) -0.12829(14) -0.22493(11) 0.0130(3) Uani 1 1 d . . . . .
C3 C -0.27657(15) -0.01173(14) -0.20579(11) 0.0125(3) Uani 1 1 d . . . . .
C4 C -0.40495(15) 0.05505(15) -0.22466(11) 0.0153(3) Uani 1 1 d . . . . .
H4A H -0.4501 0.1336 -0.2144 0.018 Uiso 1 1 calc R U . . .
C5 C -0.46787(16) 0.01218(16) -0.25711(12) 0.0185(4) Uani 1 1 d . . . . .
H5A H -0.5541 0.0611 -0.2683 0.022 Uiso 1 1 calc R U . . .
C6 C -0.40603(16) -0.10214(17) -0.27350(12) 0.0196(4) Uani 1 1 d . . . . .
C7 C -0.28007(16) -0.16901(15) -0.25625(12) 0.0170(4) Uani 1 1 d . . . . .
H7A H -0.2373 -0.2477 -0.2664 0.020 Uiso 1 1 calc R U . . .
C8 C -0.00785(17) -0.30289(16) -0.27114(15) 0.0232(4) Uani 1 1 d . . . . .
C9 C -0.05994(17) -0.28335(16) -0.10789(13) 0.0215(4) Uani 1 1 d . . . . .
C10 C -0.47100(19) -0.1517(2) -0.31005(17) 0.0335(5) Uani 1 1 d . . . . .
H10A H -0.4506 -0.2401 -0.2762 0.050 Uiso 1 1 calc R U . . .
H10B H -0.4401 -0.1399 -0.3780 0.050 Uiso 1 1 calc R U . . .
H10C H -0.5645 -0.1072 -0.2997 0.050 Uiso 1 1 calc R U . . .
C11 C -0.19691(15) 0.28797(14) -0.22830(11) 0.0128(3) Uani 1 1 d . . . . .
C12 C -0.29578(15) 0.24268(14) -0.14648(11) 0.0123(3) Uani 1 1 d . . . . .
C13 C -0.30015(15) 0.12496(15) -0.12671(11) 0.0131(3) Uani 1 1 d . . . . .
C14 C -0.39052(15) 0.09056(15) -0.04821(12) 0.0156(3) Uani 1 1 d . . . . .
H14A H -0.3908 0.0098 -0.0302 0.019 Uiso 1 1 calc R U . . .
C15 C -0.47800(16) 0.16872(16) 0.00314(12) 0.0173(4) Uani 1 1 d . . . . .
H15A H -0.5381 0.1419 0.0543 0.021 Uiso 1 1 calc R U . . .
C16 C -0.47905(16) 0.28724(16) -0.01942(12) 0.0172(4) Uani 1 1 d . . . . .
C17 C -0.38660(15) 0.32012(15) -0.09309(11) 0.0140(3) Uani 1 1 d . . . . .
H17A H -0.3849 0.3997 -0.1081 0.017 Uiso 1 1 calc R U . . .
C18 C -0.24848(16) 0.33792(15) -0.32316(12) 0.0175(4) Uani 1 1 d . . . . .
C19 C -0.17834(16) 0.39558(15) -0.21652(12) 0.0162(4) Uani 1 1 d . . . . .
C20 C -0.57478(18) 0.37435(17) 0.03583(14) 0.0258(4) Uani 1 1 d . . . . .
H20A H -0.6003 0.4594 -0.0070 0.039 Uiso 1 1 calc R U . . .
H20B H -0.5353 0.3680 0.0856 0.039 Uiso 1 1 calc R U . . .
H20C H -0.6510 0.3522 0.0648 0.039 Uiso 1 1 calc R U . . .
C21 C 0.37135(17) -0.20173(18) -0.46950(13) 0.0262(4) Uani 1 1 d . . . . .
H21A H 0.3887 -0.1345 -0.4653 0.031 Uiso 1 1 calc R U . . .
H21B H 0.4173 -0.2175 -0.5308 0.031 Uiso 1 1 calc R U . . .
C22 C 0.41576(18) -0.31726(18) -0.38845(13) 0.0266(4) Uani 1 1 d . . . . .
H22A H 0.4049 -0.3862 -0.3956 0.032 Uiso 1 1 calc R U . . .
H22B H 0.5080 -0.3413 -0.3872 0.032 Uiso 1 1 calc R U . . .
C23 C 0.1856(2) -0.06199(18) -0.53979(13) 0.0302(5) Uani 1 1 d . . . . .
H23A H 0.0988 -0.0527 -0.5413 0.045 Uiso 1 1 calc R U . . .
H23B H 0.2412 -0.0730 -0.5996 0.045 Uiso 1 1 calc R U . . .
H23C H 0.1816 0.0122 -0.5314 0.045 Uiso 1 1 calc R U . . .
C24 C 0.37167(18) -0.39600(18) -0.22110(13) 0.0275(4) Uani 1 1 d . . . . .
H24A H 0.3117 -0.3761 -0.1650 0.041 Uiso 1 1 calc R U . . .
H24B H 0.4598 -0.4175 -0.2132 0.041 Uiso 1 1 calc R U . . .
H24C H 0.3656 -0.4663 -0.2287 0.041 Uiso 1 1 calc R U . . .
C25 C 0.26121(18) 0.31956(18) -0.42881(13) 0.0267(4) Uani 1 1 d . . . . .
H25A H 0.2894 0.3820 -0.4830 0.032 Uiso 1 1 calc R U . . .
H25B H 0.3232 0.2361 -0.4315 0.032 Uiso 1 1 calc R U . . .
C26 C 0.25554(18) 0.33589(18) -0.33711(14) 0.0267(4) Uani 1 1 d . . . . .
H26A H 0.3423 0.3220 -0.3297 0.032 Uiso 1 1 calc R U . . .
H26B H 0.1972 0.4208 -0.3358 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1279(2) 0.32414(19) -0.51907(13) 0.0299(5) Uani 1 1 d . . . . .
H27A H 0.0402 0.3331 -0.5178 0.045 Uiso 1 1 calc R U . . .
H27B H 0.1886 0.2429 -0.5253 0.045 Uiso 1 1 calc R U . . .
H27C H 0.1499 0.3892 -0.5731 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2027(2) 0.2526(2) -0.17126(14) 0.0365(5) Uani 1 1 d . . . . .
H28A H 0.1759 0.1867 -0.1223 0.055 Uiso 1 1 calc R U . . .
H28B H 0.1401 0.3331 -0.1646 0.055 Uiso 1 1 calc R U . . .
H28C H 0.2877 0.2413 -0.1640 0.055 Uiso 1 1 calc R U . . .
C29 C 0.20471(17) -0.14242(19) -0.09572(14) 0.0300(5) Uani 1 1 d . . . . .
H29A H 0.2441 -0.1168 -0.0642 0.045 Uiso 1 1 calc R U . . .
H29B H 0.2526 -0.1412 -0.1597 0.045 Uiso 1 1 calc R U . . .
H29C H 0.2070 -0.2264 -0.0592 0.045 Uiso 1 1 calc R U . . .
C30 C -0.00398(19) -0.05047(18) -0.01094(13) 0.0270(4) Uani 1 1 d . . . . .
H30A H 0.0276 -0.1301 0.0390 0.032 Uiso 1 1 calc R U . . .
H30B H -0.0946 -0.0320 -0.0129 0.032 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
Mn1 O1 2.0485(11) . ?
Mn1 N1 2.0610(13) . ?
Mn1 O2 2.0639(11) . ?
Mn1 O7 2.1812(12) . ?
Mn1 Cl1 2.5231(5) . ?
Mn1 Li1 3.062(3) . ?
Mn1 Li2 3.089(3) . ?
Li1 O1 1.865(3) . ?
Li1 O4 1.967(3) . ?
Li1 O3 1.995(3) . ?
Li1 Cl1 2.444(3) . ?
Li1 F6 2.471(3) . ?
Li1 C21 2.704(3) . ?
Li1 C22 2.789(3) . ?
Li2 O2 1.888(3) . ?
Li2 O6 2.000(3) . ?
Li2 O5 2.014(3) . ?
Li2 F12 2.364(3) . ?
Li2 Cl1 2.453(3) . ?
Li2 C25 2.751(3) . ?
F1 C9 1.335(2) . ?
F2 C9 1.337(2) . ?
F3 C9 1.342(2) . ?
F4 C8 1.335(2) . ?
F5 C8 1.340(2) . ?
F6 C8 1.3555(19) . ?
F7 C18 1.3286(19) . ?
F8 C18 1.3398(19) . ?
F9 C18 1.3493(19) . ?
F10 C19 1.3495(18) . ?
F11 C19 1.3360(19) . ?
F12 C19 1.3505(18) . ?
O1 C1 1.3783(19) . ?
O2 C11 1.3744(18) . ?
O3 C21 1.421(2) . ?
O3 C23 1.431(2) . ?
O4 C22 1.424(2) . ?
O4 C24 1.426(2) . ?
O5 C26 1.418(2) . ?
O5 C28 1.433(2) . ?
O6 C25 1.421(2) . ?
O6 C27 1.432(2) . ?
O7 C29 1.430(2) . ?
O7 C30 1.443(2) . ?
N1 C3 1.389(2) . ?
N1 C13 1.406(2) . ?
C1 C2 1.545(2) . ?
C1 C9 1.551(2) . ?
C1 C8 1.565(2) . ?
C2 C7 1.401(2) . ?
C2 C3 1.435(2) . ?
C3 C4 1.418(2) . ?
C4 C5 1.380(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.387(2) . ?
C6 C10 1.510(2) . ?
C7 H7A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.552(2) . ?
C11 C18 1.552(2) . ?
C11 C19 1.560(2) . ?
C12 C17 1.401(2) . ?
C12 C13 1.422(2) . ?
C13 C14 1.416(2) . ?
C14 C15 1.376(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.397(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(2) . ?
C16 C20 1.509(2) . ?
C17 H17A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.504(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.499(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C30 1.496(4) 2 ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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 Mn1 N1 90.08(5) . . ?
O1 Mn1 O2 163.69(5) . . ?
N1 Mn1 O2 89.71(5) . . ?
O1 Mn1 O7 99.74(5) . . ?
N1 Mn1 O7 110.72(5) . . ?
O2 Mn1 O7 95.58(5) . . ?
O1 Mn1 Cl1 86.99(3) . . ?
N1 Mn1 Cl1 155.63(4) . . ?
O2 Mn1 Cl1 86.50(3) . . ?
O7 Mn1 Cl1 93.62(4) . . ?
O1 Mn1 Li1 36.42(6) . . ?
N1 Mn1 Li1 124.33(7) . . ?
O2 Mn1 Li1 136.18(6) . . ?
O7 Mn1 Li1 96.34(7) . . ?
Cl1 Mn1 Li1 50.79(6) . . ?
O1 Mn1 Li2 137.13(6) . . ?
N1 Mn1 Li2 125.10(7) . . ?
O2 Mn1 Li2 36.59(6) . . ?
O7 Mn1 Li2 90.30(7) . . ?
Cl1 Mn1 Li2 50.63(6) . . ?
Li1 Mn1 Li2 101.38(8) . . ?
O1 Li1 O4 128.92(17) . . ?
O1 Li1 O3 137.95(17) . . ?
O4 Li1 O3 84.69(12) . . ?
O1 Li1 Cl1 93.57(12) . . ?
O4 Li1 Cl1 106.87(13) . . ?
O3 Li1 Cl1 99.89(12) . . ?
O1 Li1 F6 71.12(10) . . ?
O4 Li1 F6 80.01(11) . . ?
O3 Li1 F6 95.39(12) . . ?
Cl1 Li1 F6 163.71(14) . . ?
O1 Li1 C21 168.42(17) . . ?
O4 Li1 C21 58.24(9) . . ?
O3 Li1 C21 30.75(7) . . ?
Cl1 Li1 C21 92.25(10) . . ?
F6 Li1 C21 103.81(11) . . ?
O1 Li1 C22 151.38(15) . . ?
O4 Li1 C22 28.73(7) . . ?
O3 Li1 C22 55.96(9) . . ?
Cl1 Li1 C22 109.47(11) . . ?
F6 Li1 C22 83.79(10) . . ?
C21 Li1 C22 31.73(6) . . ?
O1 Li1 Mn1 40.70(7) . . ?
O4 Li1 Mn1 130.05(14) . . ?
O3 Li1 Mn1 138.32(13) . . ?
Cl1 Li1 Mn1 53.11(6) . . ?
F6 Li1 Mn1 111.05(10) . . ?
C21 Li1 Mn1 145.03(12) . . ?
C22 Li1 Mn1 154.03(12) . . ?
O2 Li2 O6 139.80(18) . . ?
O2 Li2 O5 128.34(17) . . ?
O6 Li2 O5 83.68(12) . . ?
O2 Li2 F12 72.52(10) . . ?
O6 Li2 F12 86.87(12) . . ?
O5 Li2 F12 88.44(12) . . ?
O2 Li2 Cl1 92.51(12) . . ?
O6 Li2 Cl1 98.82(12) . . ?
O5 Li2 Cl1 109.35(13) . . ?
F12 Li2 Cl1 161.75(14) . . ?
O2 Li2 C25 167.96(17) . . ?
O6 Li2 C25 29.79(7) . . ?
O5 Li2 C25 56.54(9) . . ?
F12 Li2 C25 97.68(11) . . ?
Cl1 Li2 C25 95.69(11) . . ?
O2 Li2 Mn1 40.67(7) . . ?
O6 Li2 Mn1 140.65(14) . . ?
O5 Li2 Mn1 128.06(14) . . ?
F12 Li2 Mn1 113.19(11) . . ?
Cl1 Li2 Mn1 52.65(6) . . ?
C25 Li2 Mn1 148.34(12) . . ?
Li1 Cl1 Li2 152.69(10) . . ?
Li1 Cl1 Mn1 76.10(7) . . ?
Li2 Cl1 Mn1 76.72(7) . . ?
C8 F6 Li1 98.71(11) . . ?
C19 F12 Li2 109.59(11) . . ?
C1 O1 Li1 131.44(13) . . ?
C1 O1 Mn1 125.61(9) . . ?
Li1 O1 Mn1 102.88(10) . . ?
C11 O2 Li2 126.83(13) . . ?
C11 O2 Mn1 126.14(9) . . ?
Li2 O2 Mn1 102.74(10) . . ?
C21 O3 C23 111.63(14) . . ?
C21 O3 Li1 103.37(13) . . ?
C23 O3 Li1 120.75(14) . . ?
C22 O4 C24 112.53(14) . . ?
C22 O4 Li1 109.64(14) . . ?
C24 O4 Li1 128.27(14) . . ?
C26 O5 C28 112.18(14) . . ?
C26 O5 Li2 108.78(13) . . ?
C28 O5 Li2 127.01(14) . . ?
C25 O6 C27 112.54(14) . . ?
C25 O6 Li2 105.84(13) . . ?
C27 O6 Li2 120.27(14) . . ?
C29 O7 C30 113.87(14) . . ?
C29 O7 Mn1 127.20(11) . . ?
C30 O7 Mn1 117.17(10) . . ?
C3 N1 C13 116.55(13) . . ?
C3 N1 Mn1 122.51(10) . . ?
C13 N1 Mn1 120.31(10) . . ?
O1 C1 C2 114.64(13) . . ?
O1 C1 C9 109.78(13) . . ?
C2 C1 C9 109.30(13) . . ?
O1 C1 C8 103.72(13) . . ?
C2 C1 C8 111.72(13) . . ?
C9 C1 C8 107.35(14) . . ?
C7 C2 C3 118.44(14) . . ?
C7 C2 C1 119.53(14) . . ?
C3 C2 C1 122.02(14) . . ?
N1 C3 C4 120.01(14) . . ?
N1 C3 C2 123.92(14) . . ?
C4 C3 C2 115.91(14) . . ?
C5 C4 C3 123.61(15) . . ?
C5 C4 H4A 118.2 . . ?
C3 C4 H4A 118.2 . . ?
C4 C5 C6 120.50(15) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 117.08(15) . . ?
C7 C6 C10 120.80(16) . . ?
C5 C6 C10 122.11(16) . . ?
C6 C7 C2 124.41(16) . . ?
C6 C7 H7A 117.8 . . ?
C2 C7 H7A 117.8 . . ?
F4 C8 F5 107.82(14) . . ?
F4 C8 F6 105.27(15) . . ?
F5 C8 F6 105.22(14) . . ?
F4 C8 C1 111.10(14) . . ?
F5 C8 C1 116.30(15) . . ?
F6 C8 C1 110.42(14) . . ?
F1 C9 F2 106.76(15) . . ?
F1 C9 F3 106.21(14) . . ?
F2 C9 F3 106.44(14) . . ?
F1 C9 C1 111.37(14) . . ?
F2 C9 C1 112.95(14) . . ?
F3 C9 C1 112.66(14) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C12 115.29(13) . . ?
O2 C11 C18 109.08(13) . . ?
C12 C11 C18 108.55(13) . . ?
O2 C11 C19 104.19(12) . . ?
C12 C11 C19 111.83(13) . . ?
C18 C11 C19 107.61(13) . . ?
C17 C12 C13 118.61(14) . . ?
C17 C12 C11 120.14(14) . . ?
C13 C12 C11 121.19(14) . . ?
N1 C13 C14 118.81(14) . . ?
N1 C13 C12 124.48(14) . . ?
C14 C13 C12 116.66(14) . . ?
C15 C14 C13 123.04(15) . . ?
C15 C14 H14A 118.5 . . ?
C13 C14 H14A 118.5 . . ?
C14 C15 C16 120.44(15) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C17 C16 C15 117.24(15) . . ?
C17 C16 C20 121.62(15) . . ?
C15 C16 C20 121.11(15) . . ?
C16 C17 C12 123.78(15) . . ?
C16 C17 H17A 118.1 . . ?
C12 C17 H17A 118.1 . . ?
F7 C18 F8 106.53(14) . . ?
F7 C18 F9 105.92(13) . . ?
F8 C18 F9 106.05(13) . . ?
F7 C18 C11 112.00(13) . . ?
F8 C18 C11 113.63(13) . . ?
F9 C18 C11 112.16(13) . . ?
F11 C19 F10 107.46(13) . . ?
F11 C19 F12 105.85(13) . . ?
F10 C19 F12 105.18(12) . . ?
F11 C19 C11 111.90(13) . . ?
F10 C19 C11 115.62(13) . . ?
F12 C19 C11 110.19(13) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 106.99(15) . . ?
O3 C21 Li1 45.88(10) . . ?
C22 C21 Li1 77.25(12) . . ?
O3 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
Li1 C21 H21A 89.5 . . ?
O3 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
Li1 C21 H21B 155.3 . . ?
H21A C21 H21B 108.6 . . ?
O4 C22 C21 107.60(14) . . ?
O4 C22 Li1 41.63(9) . . ?
C21 C22 Li1 71.02(11) . . ?
O4 C22 H22A 110.2 . . ?
C21 C22 H22A 110.2 . . ?
Li1 C22 H22A 105.4 . . ?
O4 C22 H22B 110.2 . . ?
C21 C22 H22B 110.2 . . ?
Li1 C22 H22B 142.8 . . ?
H22A C22 H22B 108.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 C26 107.37(14) . . ?
O6 C25 Li2 44.37(10) . . ?
C26 C25 Li2 76.63(11) . . ?
O6 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
Li2 C25 H25A 152.8 . . ?
O6 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
Li2 C25 H25B 92.5 . . ?
H25A C25 H25B 108.5 . . ?
O5 C26 C25 107.20(14) . . ?
O5 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
O5 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O7 C30 C30 108.70(19) . 2 ?
O7 C30 H30A 109.9 . . ?
C30 C30 H30A 109.9 2 . ?
O7 C30 H30B 109.9 . . ?
C30 C30 H30B 109.9 2 . ?
H30A C30 H30B 108.3 . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_pasc31
_database_code_depnum_ccdc_archive 'CCDC 1420982'

_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 Cl F12 Li2 N Ni O6'
_chemical_formula_weight         814.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   10.0895(7)
_cell_length_b                   11.9761(8)
_cell_length_c                   30.403(2)
_cell_angle_alpha                84.244(1)
_cell_angle_beta                 87.334(1)
_cell_angle_gamma                70.942(1)
_cell_volume                     3454.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plates
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.744
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9163
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'


_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58080
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.346
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15869
_reflns_number_gt                10712
_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 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

There are two chemically equivalent but crystallographically independent Fe
 complexes in the asymmetric unit.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15869
_refine_ls_number_parameters     931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.006
_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 -0.14705(3) -0.43789(2) -0.12270(2) 0.01227(7) Uani 1 1 d . . . . .
Cl1 Cl 0.08493(5) -0.45948(5) -0.12250(2) 0.01863(12) Uani 1 1 d . . . . .
F1 F -0.02101(15) -0.81970(11) -0.07526(5) 0.0295(3) Uani 1 1 d . . . . .
F2 F -0.16088(17) -0.86971(12) -0.11390(5) 0.0409(4) Uani 1 1 d . . . . .
F3 F -0.24348(15) -0.74551(13) -0.06531(5) 0.0317(4) Uani 1 1 d . . . . .
F4 F 0.09222(13) -0.74795(13) -0.15179(5) 0.0302(3) Uani 1 1 d . . . . .
F5 F -0.04951(15) -0.79911(14) -0.18930(5) 0.0418(4) Uani 1 1 d . . . . .
F6 F -0.04696(14) -0.61940(14) -0.19758(4) 0.0345(4) Uani 1 1 d . . . . .
F7 F -0.30210(14) -0.12786(12) -0.21454(4) 0.0267(3) Uani 1 1 d . . . . .
F8 F -0.39930(15) -0.26054(12) -0.19605(4) 0.0290(3) Uani 1 1 d . . . . .
F9 F -0.50625(14) -0.08010(13) -0.18331(4) 0.0297(3) Uani 1 1 d . . . . .
F10 F -0.15976(13) -0.07231(11) -0.15295(4) 0.0194(3) Uani 1 1 d . . . . .
F11 F -0.23347(14) -0.08514(11) -0.08593(4) 0.0210(3) Uani 1 1 d . . . . .
F12 F -0.37271(13) 0.02552(10) -0.13640(4) 0.0214(3) Uani 1 1 d . . . . .
N1 N -0.33310(18) -0.42395(15) -0.11901(6) 0.0147(4) Uani 1 1 d . . . . .
O1 O -0.10215(15) -0.59873(12) -0.10654(5) 0.0141(3) Uani 1 1 d . . . . .
O2 O -0.18142(15) -0.27796(12) -0.13865(5) 0.0153(3) Uani 1 1 d . . . . .
O3 O 0.03915(16) -0.62845(14) -0.01825(5) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.26997(16) -0.73532(14) -0.06246(5) 0.0230(4) Uani 1 1 d . . . . .
O5 O 0.14545(16) -0.19294(14) -0.15920(5) 0.0217(4) Uani 1 1 d . . . . .
O6 O 0.02604(17) -0.25925(15) -0.22210(5) 0.0239(4) Uani 1 1 d . . . . .
C1 C -0.1493(2) -0.67052(18) -0.13005(7) 0.0145(5) Uani 1 1 d . . . . .
C2 C -0.2981(2) -0.61600(19) -0.14825(7) 0.0139(5) Uani 1 1 d . . . . .
C3 C -0.3539(2) -0.68356(19) -0.17254(7) 0.0163(5) Uani 1 1 d . . . . .
H3A H -0.2963 -0.7587 -0.1787 0.020 Uiso 1 1 calc R U . . .
C4 C -0.4896(2) -0.6443(2) -0.18772(7) 0.0181(5) Uani 1 1 d . . . . .
C5 C -0.5737(2) -0.5322(2) -0.17731(7) 0.0183(5) Uani 1 1 d . . . . .
H5A H -0.6663 -0.5036 -0.1865 0.022 Uiso 1 1 calc R U . . .
C6 C -0.5234(2) -0.4628(2) -0.15385(7) 0.0170(5) Uani 1 1 d . . . . .
H6A H -0.5831 -0.3884 -0.1476 0.020 Uiso 1 1 calc R U . . .
C7 C -0.3839(2) -0.50083(19) -0.13898(7) 0.0134(5) Uani 1 1 d . . . . .
C8 C -0.1446(3) -0.7772(2) -0.09617(8) 0.0232(6) Uani 1 1 d . . . . .
C9 C -0.0394(2) -0.7112(2) -0.16741(8) 0.0231(5) Uani 1 1 d . . . . .
C10 C -0.5455(3) -0.7191(2) -0.21430(8) 0.0267(6) Uani 1 1 d . . . . .
H10A H -0.4907 -0.8012 -0.2085 0.040 Uiso 1 1 calc R U . . .
H10B H -0.5398 -0.6952 -0.2452 0.040 Uiso 1 1 calc R U . . .
H10C H -0.6415 -0.7084 -0.2060 0.040 Uiso 1 1 calc R U . . .
C11 C -0.3105(2) -0.18941(18) -0.13693(7) 0.0131(5) Uani 1 1 d . . . . .
C12 C -0.4130(2) -0.21626(19) -0.10194(7) 0.0130(5) Uani 1 1 d . . . . .
C13 C -0.5018(2) -0.12890(19) -0.07693(7) 0.0160(5) Uani 1 1 d . . . . .
H13A H -0.4965 -0.0525 -0.0814 0.019 Uiso 1 1 calc R U . . .
C14 C -0.5973(2) -0.1510(2) -0.04585(7) 0.0172(5) Uani 1 1 d . . . . .
C15 C -0.6033(2) -0.2662(2) -0.04013(7) 0.0194(5) Uani 1 1 d . . . . .
H15A H -0.6656 -0.2840 -0.0194 0.023 Uiso 1 1 calc R U . . .
C16 C -0.5192(2) -0.3539(2) -0.06444(7) 0.0173(5) Uani 1 1 d . . . . .
H16A H -0.5264 -0.4297 -0.0598 0.021 Uiso 1 1 calc R U . . .
C17 C -0.4221(2) -0.33176(19) -0.09627(7) 0.0135(5) Uani 1 1 d . . . . .
C18 C -0.3797(2) -0.1643(2) -0.18292(8) 0.0187(5) Uani 1 1 d . . . . .
C19 C -0.2713(2) -0.07912(19) -0.12788(7) 0.0166(5) Uani 1 1 d . . . . .
C20 C -0.6901(3) -0.0534(2) -0.01957(8) 0.0268(6) Uani 1 1 d . . . . .
H20A H -0.7844 -0.0557 -0.0189 0.040 Uiso 1 1 calc R U . . .
H20B H -0.6886 0.0221 -0.0332 0.040 Uiso 1 1 calc R U . . .
H20C H -0.6562 -0.0646 0.0101 0.040 Uiso 1 1 calc R U . . .
C21 C -0.0887(3) -0.6303(3) 0.00325(8) 0.0317(6) Uani 1 1 d . . . . .
H21A H -0.1662 -0.5858 -0.0153 0.048 Uiso 1 1 calc R U . . .
H21B H -0.0979 -0.5955 0.0308 0.048 Uiso 1 1 calc R U . . .
H21C H -0.0882 -0.7108 0.0087 0.048 Uiso 1 1 calc R U . . .
C22 C 0.1590(3) -0.6979(3) 0.00678(8) 0.0333(7) Uani 1 1 d . . . . .
H22A H 0.1577 -0.7785 0.0133 0.040 Uiso 1 1 calc R U . . .
H22B H 0.1597 -0.6644 0.0345 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2852(3) -0.6968(3) -0.02061(8) 0.0326(6) Uani 1 1 d . . . . .
H23A H 0.2918 -0.6174 -0.0244 0.039 Uiso 1 1 calc R U . . .
H23B H 0.3696 -0.7496 -0.0063 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3911(3) -0.7471(2) -0.08974(9) 0.0349(7) Uani 1 1 d . . . . .
H24A H 0.3773 -0.7727 -0.1176 0.052 Uiso 1 1 calc R U . . .
H24B H 0.4710 -0.8047 -0.0755 0.052 Uiso 1 1 calc R U . . .
H24C H 0.4070 -0.6720 -0.0946 0.052 Uiso 1 1 calc R U . . .
C25 C 0.1639(3) -0.1202(2) -0.12752(9) 0.0330(6) Uani 1 1 d . . . . .
H25A H 0.1482 -0.1529 -0.0984 0.049 Uiso 1 1 calc R U . . .
H25B H 0.0983 -0.0417 -0.1329 0.049 Uiso 1 1 calc R U . . .
H25C H 0.2577 -0.1168 -0.1299 0.049 Uiso 1 1 calc R U . . .
C26 C 0.1640(3) -0.1474(2) -0.20347(8) 0.0245(6) Uani 1 1 d . . . . .
H26A H 0.2550 -0.1362 -0.2070 0.029 Uiso 1 1 calc R U . . .
H26B H 0.0922 -0.0715 -0.2103 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1536(2) -0.2351(2) -0.23367(8) 0.0245(6) Uani 1 1 d . . . . .
H27A H 0.1518 -0.2025 -0.2642 0.029 Uiso 1 1 calc R U . . .
H27B H 0.2332 -0.3073 -0.2299 0.029 Uiso 1 1 calc R U . . .
C28 C 0.0009(3) -0.3416(2) -0.24853(9) 0.0379(7) Uani 1 1 d . . . . .
H28A H -0.0867 -0.3530 -0.2398 0.057 Uiso 1 1 calc R U . . .
H28B H 0.0753 -0.4160 -0.2446 0.057 Uiso 1 1 calc R U . . .
H28C H -0.0027 -0.3114 -0.2791 0.057 Uiso 1 1 calc R U . . .
Li1 Li 0.0771(4) -0.6407(3) -0.08140(12) 0.0201(9) Uani 1 1 d . . . . .
Li2 Li -0.0056(4) -0.2646(4) -0.15859(13) 0.0237(9) Uani 1 1 d . . . . .
Ni2 Ni -0.59265(3) -0.15234(2) -0.37843(2) 0.01642(7) Uani 1 1 d . . . . .
F13 F -0.37681(13) -0.51878(11) -0.40456(5) 0.0274(3) Uani 1 1 d . . . . .
F14 F -0.53801(14) -0.56449(12) -0.43450(5) 0.0308(4) Uani 1 1 d . . . . .
F15 F -0.46554(14) -0.42437(12) -0.46545(4) 0.0286(3) Uani 1 1 d . . . . .
F16 F -0.55334(15) -0.52266(13) -0.33735(5) 0.0349(4) Uani 1 1 d . . . . .
F17 F -0.73507(16) -0.36934(13) -0.33202(5) 0.0372(4) Uani 1 1 d . . . . .
F18 F -0.74001(15) -0.50424(13) -0.37248(5) 0.0351(4) Uani 1 1 d . . . . .
F19 F -0.66865(16) 0.22191(12) -0.36195(5) 0.0374(4) Uani 1 1 d . . . . .
F20 F -0.87339(16) 0.22363(12) -0.37923(5) 0.0349(4) Uani 1 1 d . . . . .
F21 F -0.83336(15) 0.25238(12) -0.31237(5) 0.0313(3) Uani 1 1 d . . . . .
F22 F -0.53113(15) 0.05112(14) -0.29767(5) 0.0357(4) Uani 1 1 d . . . . .
F23 F -0.71445(14) 0.06364(12) -0.25685(4) 0.0282(3) Uani 1 1 d . . . . .
F24 F -0.60168(14) -0.10056(12) -0.28406(5) 0.0298(3) Uani 1 1 d . . . . .
Cl2 Cl -0.36554(6) -0.15499(5) -0.38238(2) 0.02689(14) Uani 1 1 d . . . . .
N2 N -0.77678(19) -0.14205(16) -0.38147(6) 0.0171(4) Uani 1 1 d . . . . .
O7 O -0.52904(15) -0.31371(13) -0.38534(5) 0.0172(3) Uani 1 1 d . . . . .
O8 O -0.64619(16) 0.00722(13) -0.37010(5) 0.0199(4) Uani 1 1 d . . . . .
O9 O -0.15082(16) -0.44373(14) -0.38383(5) 0.0247(4) Uani 1 1 d . . . . .
O10 O -0.28242(18) -0.43693(15) -0.30619(5) 0.0298(4) Uani 1 1 d . . . . .
O11 O -0.54972(18) 0.08696(15) -0.46076(6) 0.0294(4) Uani 1 1 d . . . . .
O12 O -0.39420(18) 0.16200(15) -0.41176(6) 0.0327(4) Uani 1 1 d . . . . .
C31 C -0.6068(2) -0.37781(19) -0.40029(7) 0.0161(5) Uani 1 1 d . . . . .
C32 C -0.7324(2) -0.30459(19) -0.42875(7) 0.0148(5) Uani 1 1 d . . . . .
C33 C -0.8127(2) -0.19092(19) -0.41687(7) 0.0157(5) Uani 1 1 d . . . . .
C34 C -0.9272(2) -0.1254(2) -0.44377(7) 0.0191(5) Uani 1 1 d . . . . .
H34A H -0.9797 -0.0491 -0.4373 0.023 Uiso 1 1 calc R U . . .
C35 C -0.9634(2) -0.1711(2) -0.47945(7) 0.0207(5) Uani 1 1 d . . . . .
H35A H -1.0393 -0.1250 -0.4966 0.025 Uiso 1 1 calc R U . . .
C36 C -0.8886(2) -0.2849(2) -0.49031(8) 0.0217(5) Uani 1 1 d . . . . .
C37 C -0.7733(2) -0.3491(2) -0.46481(7) 0.0192(5) Uani 1 1 d . . . . .
H37A H -0.7211 -0.4249 -0.4720 0.023 Uiso 1 1 calc R U . . .
C38 C -0.4984(2) -0.4721(2) -0.42669(8) 0.0216(5) Uani 1 1 d . . . . .
C39 C -0.6595(3) -0.4437(2) -0.36033(8) 0.0254(6) Uani 1 1 d . . . . .
C40 C -0.9291(3) -0.3368(2) -0.52894(8) 0.0331(7) Uani 1 1 d . . . . .
H40A H -0.8522 -0.4041 -0.5367 0.050 Uiso 1 1 calc R U . . .
H40B H -0.9516 -0.2780 -0.5538 0.050 Uiso 1 1 calc R U . . .
H40C H -1.0093 -0.3611 -0.5208 0.050 Uiso 1 1 calc R U . . .
C41 C -0.7352(2) 0.05250(19) -0.33571(7) 0.0185(5) Uani 1 1 d . . . . .
C42 C -0.8649(2) 0.01235(19) -0.32934(7) 0.0158(5) Uani 1 1 d . . . . .
C43 C -0.8804(2) -0.07758(19) -0.35357(7) 0.0161(5) Uani 1 1 d . . . . .
C44 C -1.0038(2) -0.1080(2) -0.34551(7) 0.0178(5) Uani 1 1 d . . . . .
H44A H -1.0162 -0.1676 -0.3606 0.021 Uiso 1 1 calc R U . . .
C45 C -1.1067(2) -0.0526(2) -0.31607(7) 0.0191(5) Uani 1 1 d . . . . .
H45A H -1.1866 -0.0751 -0.3119 0.023 Uiso 1 1 calc R U . . .
C46 C -1.0926(2) 0.0362(2) -0.29266(7) 0.0198(5) Uani 1 1 d . . . . .
C47 C -0.9714(2) 0.0663(2) -0.29968(7) 0.0188(5) Uani 1 1 d . . . . .
H47A H -0.9602 0.1252 -0.2839 0.023 Uiso 1 1 calc R U . . .
C48 C -0.7784(3) 0.1880(2) -0.34697(8) 0.0262(6) Uani 1 1 d . . . . .
C49 C -0.6469(2) 0.0181(2) -0.29300(8) 0.0225(5) Uani 1 1 d . . . . .
C50 C -1.2055(2) 0.0984(2) -0.26066(8) 0.0263(6) Uani 1 1 d . . . . .
H50A H -1.2135 0.1808 -0.2623 0.039 Uiso 1 1 calc R U . . .
H50B H -1.1813 0.0628 -0.2312 0.039 Uiso 1 1 calc R U . . .
H50C H -1.2934 0.0910 -0.2682 0.039 Uiso 1 1 calc R U . . .
C51 C -0.0794(3) -0.3957(3) -0.41859(9) 0.0359(7) Uani 1 1 d . . . . .
H51A H -0.1398 -0.3662 -0.4436 0.054 Uiso 1 1 calc R U . . .
H51B H 0.0039 -0.4566 -0.4271 0.054 Uiso 1 1 calc R U . . .
H51C H -0.0542 -0.3320 -0.4084 0.054 Uiso 1 1 calc R U . . .
C52 C -0.0680(3) -0.4851(2) -0.34561(9) 0.0342(7) Uani 1 1 d . . . . .
H52A H -0.0425 -0.4211 -0.3351 0.041 Uiso 1 1 calc R U . . .
H52B H 0.0173 -0.5480 -0.3523 0.041 Uiso 1 1 calc R U . . .
C53 C -0.1529(3) -0.5306(2) -0.31109(9) 0.0364(7) Uani 1 1 d . . . . .
H53A H -0.1702 -0.5999 -0.3202 0.044 Uiso 1 1 calc R U . . .
H53B H -0.1035 -0.5526 -0.2833 0.044 Uiso 1 1 calc R U . . .
C54 C -0.3636(3) -0.4606(3) -0.26897(9) 0.0456(8) Uani 1 1 d . . . . .
H54A H -0.4531 -0.3992 -0.2689 0.068 Uiso 1 1 calc R U . . .
H54B H -0.3153 -0.4626 -0.2423 0.068 Uiso 1 1 calc R U . . .
H54C H -0.3771 -0.5357 -0.2707 0.068 Uiso 1 1 calc R U . . .
C55 C -0.6863(3) 0.0982(3) -0.47609(9) 0.0362(7) Uani 1 1 d . . . . .
H55A H -0.7156 0.0343 -0.4622 0.054 Uiso 1 1 calc R U . . .
H55B H -0.6828 0.0952 -0.5076 0.054 Uiso 1 1 calc R U . . .
H55C H -0.7519 0.1725 -0.4687 0.054 Uiso 1 1 calc R U . . .
C56 C -0.5015(3) 0.1794(2) -0.48026(9) 0.0363(7) Uani 1 1 d . . . . .
H56A H -0.5703 0.2561 -0.4760 0.044 Uiso 1 1 calc R U . . .
H56B H -0.4856 0.1729 -0.5118 0.044 Uiso 1 1 calc R U . . .
C57 C -0.3677(3) 0.1670(3) -0.45821(9) 0.0363(7) Uani 1 1 d . . . . .
H57A H -0.2952 0.0952 -0.4658 0.044 Uiso 1 1 calc R U . . .
H57B H -0.3365 0.2342 -0.4677 0.044 Uiso 1 1 calc R U . . .
C58 C -0.2853(3) 0.1768(3) -0.38726(11) 0.0453(8) Uani 1 1 d . . . . .
H58A H -0.3092 0.1738 -0.3563 0.068 Uiso 1 1 calc R U . . .
H58B H -0.2738 0.2521 -0.3967 0.068 Uiso 1 1 calc R U . . .
H58C H -0.1992 0.1144 -0.3923 0.068 Uiso 1 1 calc R U . . .
Li3 Li -0.3447(4) -0.3582(4) -0.36478(14) 0.0260(9) Uani 1 1 d . . . . .
Li4 Li -0.4999(4) 0.0517(4) -0.39759(14) 0.0285(10) 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 N1 1.8285(17) . ?
Ni1 O1 1.8487(14) . ?
Ni1 O2 1.8493(14) . ?
Ni1 Cl1 2.2696(6) . ?
Ni1 Li1 2.942(4) . ?
Ni1 Li2 2.978(4) . ?
Cl1 Li2 2.382(4) . ?
Cl1 Li1 2.416(4) . ?
F1 C8 1.346(3) . ?
F1 Li1 2.627(4) . ?
F2 C8 1.338(3) . ?
F3 C8 1.325(3) . ?
F4 C9 1.348(3) . ?
F4 Li1 2.578(4) . ?
F5 C9 1.334(3) . ?
F6 C9 1.343(3) . ?
F7 C18 1.340(2) . ?
F8 C18 1.332(3) . ?
F9 C18 1.344(3) . ?
F10 C19 1.350(2) . ?
F10 Li2 2.338(4) . ?
F11 C19 1.337(3) . ?
F12 C19 1.344(2) . ?
N1 C7 1.389(3) . ?
N1 C17 1.397(3) . ?
O1 C1 1.378(2) . ?
O1 Li1 1.888(4) . ?
O2 C11 1.388(2) . ?
O2 Li2 1.899(4) . ?
O3 C21 1.424(3) . ?
O3 C22 1.426(3) . ?
O3 Li1 1.951(4) . ?
O4 C24 1.421(3) . ?
O4 C23 1.428(3) . ?
O4 Li1 1.984(4) . ?
O5 C25 1.419(3) . ?
O5 C26 1.428(3) . ?
O5 Li2 1.977(4) . ?
O6 C28 1.423(3) . ?
O6 C27 1.430(3) . ?
O6 Li2 1.940(4) . ?
C1 C2 1.533(3) . ?
C1 C8 1.548(3) . ?
C1 C9 1.548(3) . ?
C2 C3 1.405(3) . ?
C2 C7 1.417(3) . ?
C3 C4 1.380(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.393(3) . ?
C4 C10 1.514(3) . ?
C5 C6 1.373(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.411(3) . ?
C6 H6A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.534(3) . ?
C11 C19 1.549(3) . ?
C11 C18 1.550(3) . ?
C12 C13 1.400(3) . ?
C12 C17 1.409(3) . ?
C13 C14 1.387(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.394(3) . ?
C14 C20 1.511(3) . ?
C15 C16 1.373(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.413(3) . ?
C16 H16A 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.492(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 Li1 2.733(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.494(3) . ?
C26 Li2 2.779(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 Li2 2.790(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Ni2 N2 1.8273(18) . ?
Ni2 O8 1.8487(15) . ?
Ni2 O7 1.8573(15) . ?
Ni2 Cl2 2.2790(7) . ?
Ni2 Li4 2.889(4) . ?
Ni2 Li3 2.894(4) . ?
F13 C38 1.351(3) . ?
F13 Li3 2.485(5) . ?
F14 C38 1.338(3) . ?
F15 C38 1.333(3) . ?
F16 C39 1.344(3) . ?
F17 C39 1.328(3) . ?
F18 C39 1.338(3) . ?
F19 C48 1.344(3) . ?
F19 Li4 2.496(5) . ?
F20 C48 1.342(3) . ?
F21 C48 1.356(3) . ?
F22 C49 1.347(3) . ?
F23 C49 1.333(3) . ?
F24 C49 1.346(3) . ?
Cl2 Li3 2.381(4) . ?
Cl2 Li4 2.412(4) . ?
N2 C43 1.389(3) . ?
N2 C33 1.391(3) . ?
O7 C31 1.381(3) . ?
O7 Li3 1.879(4) . ?
O8 C41 1.380(3) . ?
O8 Li4 1.863(4) . ?
O9 C52 1.414(3) . ?
O9 C51 1.430(3) . ?
O9 Li3 1.979(4) . ?
O10 C54 1.426(3) . ?
O10 C53 1.431(3) . ?
O10 Li3 1.959(4) . ?
O11 C56 1.417(3) . ?
O11 C55 1.436(3) . ?
O11 Li4 1.977(5) . ?
O12 C58 1.423(3) . ?
O12 C57 1.424(3) . ?
O12 Li4 1.957(5) . ?
C31 C32 1.532(3) . ?
C31 C39 1.550(3) . ?
C31 C38 1.551(3) . ?
C32 C37 1.400(3) . ?
C32 C33 1.411(3) . ?
C33 C34 1.409(3) . ?
C34 C35 1.377(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.390(3) . ?
C35 H35A 0.9300 . ?
C36 C37 1.387(3) . ?
C36 C40 1.513(3) . ?
C37 H37A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.533(3) . ?
C41 C48 1.543(3) . ?
C41 C49 1.553(3) . ?
C42 C47 1.399(3) . ?
C42 C43 1.417(3) . ?
C43 C44 1.412(3) . ?
C44 C45 1.379(3) . ?
C44 H44A 0.9300 . ?
C45 C46 1.385(3) . ?
C45 H45A 0.9300 . ?
C46 C47 1.385(3) . ?
C46 C50 1.513(3) . ?
C47 H47A 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.497(4) . ?
C52 Li3 2.765(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 Li3 2.771(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.492(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 Li4 2.747(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
N1 Ni1 O1 89.42(7) . . ?
N1 Ni1 O2 93.77(7) . . ?
O1 Ni1 O2 176.79(7) . . ?
N1 Ni1 Cl1 176.26(6) . . ?
O1 Ni1 Cl1 88.76(5) . . ?
O2 Ni1 Cl1 88.03(5) . . ?
N1 Ni1 Li1 123.93(9) . . ?
O1 Ni1 Li1 38.55(9) . . ?
O2 Ni1 Li1 138.38(9) . . ?
Cl1 Ni1 Li1 53.36(8) . . ?
N1 Ni1 Li2 130.56(10) . . ?
O1 Ni1 Li2 138.99(9) . . ?
O2 Ni1 Li2 37.97(9) . . ?
Cl1 Ni1 Li2 51.86(8) . . ?
Li1 Ni1 Li2 105.12(11) . . ?
Ni1 Cl1 Li2 79.6(1) . . ?
Ni1 Cl1 Li1 77.71(9) . . ?
Li2 Cl1 Li1 156.95(13) . . ?
C8 F1 Li1 104.71(15) . . ?
C9 F4 Li1 105.38(15) . . ?
C19 F10 Li2 108.46(15) . . ?
C7 N1 C17 121.47(17) . . ?
C7 N1 Ni1 120.98(14) . . ?
C17 N1 Ni1 117.54(14) . . ?
C1 O1 Ni1 121.51(13) . . ?
C1 O1 Li1 125.53(17) . . ?
Ni1 O1 Li1 103.84(14) . . ?
C11 O2 Ni1 126.03(13) . . ?
C11 O2 Li2 128.72(18) . . ?
Ni1 O2 Li2 105.23(14) . . ?
C21 O3 C22 112.18(19) . . ?
C21 O3 Li1 124.29(18) . . ?
C22 O3 Li1 110.72(17) . . ?
C24 O4 C23 111.58(19) . . ?
C24 O4 Li1 123.67(18) . . ?
C23 O4 Li1 105.27(17) . . ?
C25 O5 C26 112.28(18) . . ?
C25 O5 Li2 126.00(19) . . ?
C26 O5 Li2 108.37(18) . . ?
C28 O6 C27 113.15(19) . . ?
C28 O6 Li2 122.82(19) . . ?
C27 O6 Li2 110.82(18) . . ?
O1 C1 C2 116.16(17) . . ?
O1 C1 C8 103.64(17) . . ?
C2 C1 C8 109.02(18) . . ?
O1 C1 C9 106.00(17) . . ?
C2 C1 C9 111.64(18) . . ?
C8 C1 C9 110.00(18) . . ?
C3 C2 C7 119.0(2) . . ?
C3 C2 C1 119.63(19) . . ?
C7 C2 C1 121.31(19) . . ?
C4 C3 C2 123.5(2) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C3 C4 C5 116.8(2) . . ?
C3 C4 C10 122.0(2) . . ?
C5 C4 C10 121.2(2) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C7 122.0(2) . . ?
C5 C6 H6A 119.0 . . ?
C7 C6 H6A 119.0 . . ?
N1 C7 C6 120.27(19) . . ?
N1 C7 C2 122.59(19) . . ?
C6 C7 C2 117.0(2) . . ?
F3 C8 F2 107.4(2) . . ?
F3 C8 F1 106.91(19) . . ?
F2 C8 F1 105.67(18) . . ?
F3 C8 C1 110.82(18) . . ?
F2 C8 C1 114.2(2) . . ?
F1 C8 C1 111.47(19) . . ?
F5 C9 F6 106.8(2) . . ?
F5 C9 F4 105.92(18) . . ?
F6 C9 F4 105.99(19) . . ?
F5 C9 C1 116.3(2) . . ?
F6 C9 C1 109.93(18) . . ?
F4 C9 C1 111.30(18) . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C12 114.57(17) . . ?
O2 C11 C19 103.33(16) . . ?
C12 C11 C19 112.00(17) . . ?
O2 C11 C18 109.60(17) . . ?
C12 C11 C18 109.16(17) . . ?
C19 C11 C18 107.89(17) . . ?
C13 C12 C17 119.1(2) . . ?
C13 C12 C11 122.26(19) . . ?
C17 C12 C11 118.59(18) . . ?
C14 C13 C12 123.0(2) . . ?
C14 C13 H13A 118.5 . . ?
C12 C13 H13A 118.5 . . ?
C13 C14 C15 117.1(2) . . ?
C13 C14 C20 120.8(2) . . ?
C15 C14 C20 122.1(2) . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
N1 C17 C12 121.89(19) . . ?
N1 C17 C16 120.36(19) . . ?
C12 C17 C16 117.63(19) . . ?
F8 C18 F7 106.56(18) . . ?
F8 C18 F9 106.39(18) . . ?
F7 C18 F9 106.56(18) . . ?
F8 C18 C11 111.84(18) . . ?
F7 C18 C11 112.52(18) . . ?
F9 C18 C11 112.52(18) . . ?
F11 C19 F12 107.29(17) . . ?
F11 C19 F10 105.94(17) . . ?
F12 C19 F10 105.80(16) . . ?
F11 C19 C11 111.45(17) . . ?
F12 C19 C11 115.07(18) . . ?
F10 C19 C11 110.74(17) . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 C23 107.0(2) . . ?
O3 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
O3 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
O4 C23 C22 107.3(2) . . ?
O4 C23 Li1 44.47(12) . . ?
C22 C23 Li1 76.64(16) . . ?
O4 C23 H23A 110.3 . . ?
C22 C23 H23A 110.3 . . ?
Li1 C23 H23A 92.3 . . ?
O4 C23 H23B 110.3 . . ?
C22 C23 H23B 110.3 . . ?
Li1 C23 H23B 153.0 . . ?
H23A C23 H23B 108.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 107.77(19) . . ?
O5 C26 Li2 42.45(13) . . ?
C27 C26 Li2 74.82(15) . . ?
O5 C26 H26A 110.2 . . ?
C27 C26 H26A 110.2 . . ?
Li2 C26 H26A 148.5 . . ?
O5 C26 H26B 110.2 . . ?
C27 C26 H26B 110.2 . . ?
Li2 C26 H26B 98.0 . . ?
H26A C26 H26B 108.5 . . ?
O6 C27 C26 106.60(19) . . ?
O6 C27 Li2 40.55(13) . . ?
C26 C27 Li2 74.07(15) . . ?
O6 C27 H27A 110.4 . . ?
C26 C27 H27A 110.4 . . ?
Li2 C27 H27A 146.0 . . ?
O6 C27 H27B 110.4 . . ?
C26 C27 H27B 110.4 . . ?
Li2 C27 H27B 100.4 . . ?
H27A C27 H27B 108.6 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 Li1 O3 104.36(19) . . ?
O1 Li1 O4 161.0(2) . . ?
O3 Li1 O4 84.31(16) . . ?
O1 Li1 Cl1 83.63(14) . . ?
O3 Li1 Cl1 114.46(18) . . ?
O4 Li1 Cl1 108.48(17) . . ?
O1 Li1 F4 70.02(13) . . ?
O3 Li1 F4 151.4(2) . . ?
O4 Li1 F4 94.17(15) . . ?
Cl1 Li1 F4 93.21(13) . . ?
O1 Li1 F1 67.88(13) . . ?
O3 Li1 F1 88.41(15) . . ?
O4 Li1 F1 95.93(16) . . ?
Cl1 Li1 F1 147.53(17) . . ?
F4 Li1 F1 63.24(10) . . ?
O1 Li1 C23 161.5(2) . . ?
O3 Li1 C23 57.25(12) . . ?
O4 Li1 C23 30.26(9) . . ?
Cl1 Li1 C23 105.46(16) . . ?
F4 Li1 C23 124.35(16) . . ?
F1 Li1 C23 106.36(15) . . ?
O1 Li1 Ni1 37.61(8) . . ?
O3 Li1 Ni1 103.42(15) . . ?
O4 Li1 Ni1 157.39(19) . . ?
Cl1 Li1 Ni1 48.93(7) . . ?
F4 Li1 Ni1 88.89(12) . . ?
F1 Li1 Ni1 105.39(13) . . ?
C23 Li1 Ni1 141.85(16) . . ?
O2 Li2 O6 115.7(2) . . ?
O2 Li2 O5 152.6(2) . . ?
O6 Li2 O5 84.09(16) . . ?
O2 Li2 F10 72.69(14) . . ?
O6 Li2 F10 99.84(18) . . ?
O5 Li2 F10 85.83(16) . . ?
O2 Li2 Cl1 83.67(15) . . ?
O6 Li2 Cl1 113.01(19) . . ?
O5 Li2 Cl1 106.81(18) . . ?
F10 Li2 Cl1 145.58(19) . . ?
O2 Li2 C26 153.5(2) . . ?
O6 Li2 C26 56.24(12) . . ?
O5 Li2 C26 29.18(9) . . ?
F10 Li2 C26 83.55(13) . . ?
Cl1 Li2 C26 122.85(17) . . ?
O2 Li2 C27 144.0(2) . . ?
O6 Li2 C27 28.63(9) . . ?
O5 Li2 C27 56.31(12) . . ?
F10 Li2 C27 102.31(15) . . ?
Cl1 Li2 C27 111.38(16) . . ?
C26 Li2 C27 31.11(8) . . ?
O2 Li2 Ni1 36.80(8) . . ?
O6 Li2 Ni1 114.40(17) . . ?
O5 Li2 Ni1 152.7(2) . . ?
F10 Li2 Ni1 108.98(14) . . ?
Cl1 Li2 Ni1 48.54(7) . . ?
C26 Li2 Ni1 166.27(17) . . ?
C27 Li2 Ni1 136.46(16) . . ?
N2 Ni2 O8 89.99(7) . . ?
N2 Ni2 O7 93.08(7) . . ?
O8 Ni2 O7 176.70(7) . . ?
N2 Ni2 Cl2 173.66(6) . . ?
O8 Ni2 Cl2 88.47(5) . . ?
O7 Ni2 Cl2 88.61(5) . . ?
N2 Ni2 Li4 122.18(10) . . ?
O8 Ni2 Li4 39.07(10) . . ?
O7 Ni2 Li4 138.9(1) . . ?
Cl2 Ni2 Li4 54.10(9) . . ?
N2 Ni2 Li3 130.19(10) . . ?
O8 Ni2 Li3 137.21(10) . . ?
O7 Ni2 Li3 39.5(1) . . ?
Cl2 Ni2 Li3 53.21(9) . . ?
Li4 Ni2 Li3 107.31(12) . . ?
C38 F13 Li3 107.11(15) . . ?
C48 F19 Li4 107.28(16) . . ?
Ni2 Cl2 Li3 76.74(10) . . ?
Ni2 Cl2 Li4 75.96(10) . . ?
Li3 Cl2 Li4 152.70(14) . . ?
C43 N2 C33 120.22(18) . . ?
C43 N2 Ni2 123.01(15) . . ?
C33 N2 Ni2 116.36(14) . . ?
C31 O7 Ni2 126.01(13) . . ?
C31 O7 Li3 132.40(18) . . ?
Ni2 O7 Li3 101.54(15) . . ?
C41 O8 Ni2 120.84(13) . . ?
C41 O8 Li4 131.08(19) . . ?
Ni2 O8 Li4 102.21(15) . . ?
C52 O9 C51 111.87(19) . . ?
C52 O9 Li3 108.03(18) . . ?
C51 O9 Li3 122.45(19) . . ?
C54 O10 C53 112.8(2) . . ?
C54 O10 Li3 129.3(2) . . ?
C53 O10 Li3 108.70(19) . . ?
C56 O11 C55 111.8(2) . . ?
C56 O11 Li4 110.5(2) . . ?
C55 O11 Li4 122.4(2) . . ?
C58 O12 C57 113.1(2) . . ?
C58 O12 Li4 128.3(2) . . ?
C57 O12 Li4 107.6(2) . . ?
O7 C31 C32 114.93(18) . . ?
O7 C31 C39 109.52(18) . . ?
C32 C31 C39 108.89(18) . . ?
O7 C31 C38 103.73(17) . . ?
C32 C31 C38 111.47(18) . . ?
C39 C31 C38 108.03(18) . . ?
C37 C32 C33 119.2(2) . . ?
C37 C32 C31 122.03(19) . . ?
C33 C32 C31 118.70(19) . . ?
N2 C33 C34 120.8(2) . . ?
N2 C33 C32 121.71(19) . . ?
C34 C33 C32 117.4(2) . . ?
C35 C34 C33 121.9(2) . . ?
C35 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C34 C35 C36 121.1(2) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C37 C36 C35 117.6(2) . . ?
C37 C36 C40 120.9(2) . . ?
C35 C36 C40 121.5(2) . . ?
C36 C37 C32 122.7(2) . . ?
C36 C37 H37A 118.6 . . ?
C32 C37 H37A 118.6 . . ?
F15 C38 F14 107.75(19) . . ?
F15 C38 F13 105.76(18) . . ?
F14 C38 F13 105.66(18) . . ?
F15 C38 C31 111.58(18) . . ?
F14 C38 C31 114.90(19) . . ?
F13 C38 C31 110.63(19) . . ?
F17 C39 F18 106.8(2) . . ?
F17 C39 F16 106.7(2) . . ?
F18 C39 F16 106.32(19) . . ?
F17 C39 C31 111.88(19) . . ?
F18 C39 C31 112.5(2) . . ?
F16 C39 C31 112.18(19) . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O8 C41 C42 115.64(18) . . ?
O8 C41 C48 103.71(18) . . ?
C42 C41 C48 110.74(19) . . ?
O8 C41 C49 107.08(18) . . ?
C42 C41 C49 110.22(18) . . ?
C48 C41 C49 109.11(19) . . ?
C47 C42 C43 119.0(2) . . ?
C47 C42 C41 119.8(2) . . ?
C43 C42 C41 121.13(19) . . ?
N2 C43 C44 119.5(2) . . ?
N2 C43 C42 123.4(2) . . ?
C44 C43 C42 116.9(2) . . ?
C45 C44 C43 122.4(2) . . ?
C45 C44 H44A 118.8 . . ?
C43 C44 H44A 118.8 . . ?
C44 C45 C46 120.9(2) . . ?
C44 C45 H45A 119.6 . . ?
C46 C45 H45A 119.6 . . ?
C45 C46 C47 117.6(2) . . ?
C45 C46 C50 121.2(2) . . ?
C47 C46 C50 121.2(2) . . ?
C46 C47 C42 123.2(2) . . ?
C46 C47 H47A 118.4 . . ?
C42 C47 H47A 118.4 . . ?
F20 C48 F19 106.2(2) . . ?
F20 C48 F21 107.34(19) . . ?
F19 C48 F21 106.0(2) . . ?
F20 C48 C41 110.9(2) . . ?
F19 C48 C41 111.7(2) . . ?
F21 C48 C41 114.3(2) . . ?
F23 C49 F24 106.74(18) . . ?
F23 C49 F22 106.73(19) . . ?
F24 C49 F22 106.26(19) . . ?
F23 C49 C41 115.01(19) . . ?
F24 C49 C41 109.91(19) . . ?
F22 C49 C41 111.71(19) . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 H51A 109.5 . . ?
O9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O9 C52 C53 107.7(2) . . ?
O9 C52 Li3 42.88(13) . . ?
C53 C52 Li3 74.55(16) . . ?
O9 C52 H52A 110.2 . . ?
C53 C52 H52A 110.2 . . ?
Li3 C52 H52A 97.6 . . ?
O9 C52 H52B 110.2 . . ?
C53 C52 H52B 110.2 . . ?
Li3 C52 H52B 149.0 . . ?
H52A C52 H52B 108.5 . . ?
O10 C53 C52 106.9(2) . . ?
O10 C53 Li3 42.03(13) . . ?
C52 C53 Li3 74.08(16) . . ?
O10 C53 H53A 110.3 . . ?
C52 C53 H53A 110.3 . . ?
Li3 C53 H53A 98.6 . . ?
O10 C53 H53B 110.3 . . ?
C52 C53 H53B 110.3 . . ?
Li3 C53 H53B 148.0 . . ?
H53A C53 H53B 108.6 . . ?
O10 C54 H54A 109.5 . . ?
O10 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O10 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O11 C55 H55A 109.5 . . ?
O11 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O11 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 C57 107.1(2) . . ?
O11 C56 H56A 110.3 . . ?
C57 C56 H56A 110.3 . . ?
O11 C56 H56B 110.3 . . ?
C57 C56 H56B 110.3 . . ?
H56A C56 H56B 108.6 . . ?
O12 C57 C56 107.4(2) . . ?
O12 C57 Li4 42.77(14) . . ?
C56 C57 Li4 76.60(17) . . ?
O12 C57 H57A 110.2 . . ?
C56 C57 H57A 110.2 . . ?
Li4 C57 H57A 94.7 . . ?
O12 C57 H57B 110.2 . . ?
C56 C57 H57B 110.2 . . ?
Li4 C57 H57B 150.7 . . ?
H57A C57 H57B 108.5 . . ?
O12 C58 H58A 109.5 . . ?
O12 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O12 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O7 Li3 O10 125.2(2) . . ?
O7 Li3 O9 139.7(2) . . ?
O10 Li3 O9 84.57(17) . . ?
O7 Li3 Cl2 85.13(16) . . ?
O10 Li3 Cl2 120.4(2) . . ?
O9 Li3 Cl2 103.49(18) . . ?
O7 Li3 F13 69.75(14) . . ?
O10 Li3 F13 103.44(18) . . ?
O9 Li3 F13 77.66(15) . . ?
Cl2 Li3 F13 136.08(18) . . ?
O7 Li3 C52 162.9(2) . . ?
O10 Li3 C52 56.68(12) . . ?
O9 Li3 C52 29.09(9) . . ?
Cl2 Li3 C52 108.85(17) . . ?
F13 Li3 C52 93.12(15) . . ?
O7 Li3 C53 142.1(2) . . ?
O10 Li3 C53 29.27(10) . . ?
O9 Li3 C53 56.38(12) . . ?
Cl2 Li3 C53 129.33(18) . . ?
F13 Li3 C53 88.54(14) . . ?
C52 Li3 C53 31.37(9) . . ?
O7 Li3 Ni2 38.97(9) . . ?
O10 Li3 Ni2 123.14(19) . . ?
O9 Li3 Ni2 147.7(2) . . ?
Cl2 Li3 Ni2 50.05(8) . . ?
F13 Li3 Ni2 107.73(15) . . ?
C52 Li3 Ni2 157.62(18) . . ?
C53 Li3 Ni2 152.33(18) . . ?
O8 Li4 O12 153.2(3) . . ?
O8 Li4 O11 105.0(2) . . ?
O12 Li4 O11 83.75(18) . . ?
O8 Li4 Cl2 84.25(16) . . ?
O12 Li4 Cl2 116.9(2) . . ?
O11 Li4 Cl2 110.3(2) . . ?
O8 Li4 F19 69.64(14) . . ?
O12 Li4 F19 83.79(16) . . ?
O11 Li4 F19 103.52(18) . . ?
Cl2 Li4 F19 141.58(19) . . ?
O8 Li4 C57 158.2(2) . . ?
O12 Li4 C57 29.61(10) . . ?
O11 Li4 C57 56.60(13) . . ?
Cl2 Li4 C57 112.11(17) . . ?
F19 Li4 C57 101.33(16) . . ?
O8 Li4 Ni2 38.72(10) . . ?
O12 Li4 Ni2 166.6(2) . . ?
O11 Li4 Ni2 98.49(17) . . ?
Cl2 Li4 Ni2 49.94(8) . . ?
F19 Li4 Ni2 108.28(15) . . ?
C57 Li4 Ni2 145.42(18) . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-3

