# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_LiCoNi-synchrotron
_database_code_depnum_ccdc_archive 'CCDC 1823874'
_audit_update_record             
;
2018-02-13 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form
_vrf_PLAT029_LiCoNi-synchrotron  
;
RESPONSE: 
Geometric constraints of the beamline station 
require using phi-rotations for data 
collections, and it is usually problematic 
to get as close as 100% completeness. Besides, the data 
redundancy is higher than 6, which ensures 
the structure model is still reliable.
;
# end Validation Reply Form 
#===================================================================== 

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H78 Co Li2 Ni O18'
_chemical_formula_sum            'C48 H78 Co Li2 Ni O18'
_chemical_formula_weight         1074.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0005 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0040 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.1862 0.4106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.1525 0.3559 '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                   11.4322(11)
_cell_length_b                   12.2773(11)
_cell_length_c                   12.5149(12)
_cell_angle_alpha                103.535(2)
_cell_angle_beta                 107.265(2)
_cell_angle_gamma                110.653(2)
_cell_volume                     1452.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      14.55

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             571
_exptl_transmission_factor_min   0.9242
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.017
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   0.997
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           Synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              
"Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab"
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_detector                 'Pilatus1M(CdTe) pixel array detector'
_diffrn_detector_area_resol_mean 30
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_reflns_number            62588
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.218
_diffrn_reflns_theta_max         20.366
_diffrn_reflns_theta_full        14.357
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             13227
_reflns_number_gt                11504
_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       'APEX2 v.2014.9-0 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX2 v.2014.9-0 (Bruker AXS Inc., 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+0.2793P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.251(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13227
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.005
_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
Li1 Li 0.14753(17) 0.93608(15) -0.06794(14) 0.0177(3) Uani 1 1 d . . . . .
Ni1 Ni -0.09381(2) 0.85521(2) -0.02013(2) 0.01223(3) Uani 0.5 1 d . . P A 1
Co1 Co -0.09381(2) 0.85521(2) -0.02013(2) 0.01223(3) Uani 0.5 1 d . . P A 2
O7 O -0.10858(7) 0.64615(7) 0.20118(6) 0.01981(12) Uani 1 1 d . . . . .
O1 O -0.12680(7) 0.77052(6) 0.09693(6) 0.01747(11) Uani 1 1 d . . . . .
O2 O 0.06800(6) 0.81895(6) -0.00540(6) 0.01561(10) Uani 1 1 d . . . . .
O4 O -0.01843(6) 0.95925(6) -0.12045(5) 0.01417(10) Uani 1 1 d . . . . .
O3 O 0.16520(7) 0.89499(7) -0.21231(6) 0.02074(12) Uani 1 1 d . . . . .
O8 O 0.10302(8) 0.86744(7) -0.40909(6) 0.02298(13) Uani 1 1 d . . . . .
O6 O 0.25433(6) 1.10695(6) 0.03589(5) 0.01517(10) Uani 1 1 d . . . . .
O5 O 0.22168(6) 1.30783(6) 0.16822(6) 0.01715(11) Uani 1 1 d . . . . .
O9 O 0.42475(7) 1.46986(6) 0.30710(6) 0.01851(11) Uani 1 1 d . . . . .
C1 C 0.18540(12) 0.69411(11) -0.00651(11) 0.02737(19) Uani 1 1 d . . . . .
H1A H 0.159574 0.672399 -0.093464 0.041 Uiso 1 1 calc R U . . .
H1B H 0.184096 0.621308 0.013578 0.041 Uiso 1 1 calc R U . . .
H1C H 0.278044 0.764737 0.038550 0.041 Uiso 1 1 calc R U . . .
C2 C 0.08447(9) 0.73091(8) 0.02707(8) 0.01730(13) Uani 1 1 d . . . . .
C3 C 0.01992(9) 0.67230(9) 0.08959(8) 0.01954(14) Uani 1 1 d . . . . .
H3 H 0.040073 0.608816 0.109102 0.023 Uiso 1 1 calc R U . . .
C4 C -0.07586(8) 0.70220(8) 0.12660(7) 0.01636(13) Uani 1 1 d . . . . .
C5 C -0.21647(9) 0.65239(9) 0.24066(8) 0.02065(15) Uani 1 1 d . . . . .
C6 C -0.18393(11) 0.78775(10) 0.30818(9) 0.02663(18) Uani 1 1 d . . . . .
H6A H -0.087999 0.833590 0.368044 0.040 Uiso 1 1 calc R U . . .
H6B H -0.244794 0.787620 0.349264 0.040 Uiso 1 1 calc R U . . .
H6C H -0.198143 0.828872 0.250537 0.040 Uiso 1 1 calc R U . . .
C7 C -0.35459(10) 0.58248(11) 0.13109(9) 0.02642(18) Uani 1 1 d . . . . .
H7A H -0.355401 0.628293 0.076625 0.040 Uiso 1 1 calc R U . . .
H7B H -0.428306 0.576338 0.157704 0.040 Uiso 1 1 calc R U . . .
H7C H -0.368967 0.497808 0.088407 0.040 Uiso 1 1 calc R U . . .
C8 C -0.20983(11) 0.58320(11) 0.32715(9) 0.02705(19) Uani 1 1 d . . . . .
H8A H -0.221838 0.499239 0.285331 0.041 Uiso 1 1 calc R U . . .
H8B H -0.283085 0.575358 0.354752 0.041 Uiso 1 1 calc R U . . .
H8C H -0.120296 0.630558 0.396938 0.041 Uiso 1 1 calc R U . . .
C9 C -0.21592(9) 0.94709(9) -0.27142(8) 0.01983(15) Uani 1 1 d . . . . .
H9A H -0.280593 0.889323 -0.249875 0.030 Uiso 1 1 calc R U . . .
H9B H -0.256681 0.926278 -0.358774 0.030 Uiso 1 1 calc R U . . .
H9C H -0.195920 1.033672 -0.228267 0.030 Uiso 1 1 calc R U . . .
C10 C -0.08478(8) 0.93482(8) -0.23666(7) 0.01499(12) Uani 1 1 d . . . . .
C11 C -0.04105(9) 0.90178(8) -0.32437(7) 0.01826(14) Uani 1 1 d . . . . .
H11 H -0.097983 0.885950 -0.404675 0.022 Uiso 1 1 calc R U . . .
C12 C 0.08360(9) 0.88873(8) -0.30621(7) 0.01852(14) Uani 1 1 d . . . . .
C13 C 0.22462(10) 0.85200(10) -0.41154(8) 0.02440(17) Uani 1 1 d . . . . .
C14 C 0.20430(13) 0.83118(14) -0.54207(10) 0.0334(2) Uani 1 1 d . . . . .
H14A H 0.283316 0.824632 -0.552973 0.050 Uiso 1 1 calc R U . . .
H14B H 0.196270 0.902203 -0.560528 0.050 Uiso 1 1 calc R U . . .
H14C H 0.120239 0.753306 -0.596592 0.050 Uiso 1 1 calc R U . . .
C15 C 0.35680(12) 0.97227(12) -0.32549(11) 0.0328(2) Uani 1 1 d . . . . .
H15A H 0.368470 0.985713 -0.241895 0.049 Uiso 1 1 calc R U . . .
H15B H 0.351057 1.043996 -0.343973 0.049 Uiso 1 1 calc R U . . .
H15C H 0.435554 0.964156 -0.335476 0.049 Uiso 1 1 calc R U . . .
C16 C 0.22175(13) 0.73641(12) -0.38482(10) 0.0305(2) Uani 1 1 d . . . . .
H16A H 0.230068 0.749431 -0.302071 0.046 Uiso 1 1 calc R U . . .
H16B H 0.298578 0.722901 -0.393341 0.046 Uiso 1 1 calc R U . . .
H16C H 0.134745 0.662557 -0.441870 0.046 Uiso 1 1 calc R U . . .
C17 C 0.48042(10) 1.14277(10) 0.06587(10) 0.02668(19) Uani 1 1 d . . . . .
H17A H 0.471283 1.068097 0.085135 0.040 Uiso 1 1 calc R U . . .
H17B H 0.574986 1.209666 0.113425 0.040 Uiso 1 1 calc R U . . .
H17C H 0.458579 1.121668 -0.020479 0.040 Uiso 1 1 calc R U . . .
C18 C 0.38268(8) 1.18717(8) 0.09589(7) 0.01590(13) Uani 1 1 d . . . . .
C19 C 0.43395(8) 1.30454(8) 0.18293(8) 0.01801(14) Uani 1 1 d . . . . .
H19 H 0.530934 1.353895 0.223764 0.022 Uiso 1 1 calc R U . . .
C20 C 0.34950(8) 1.35638(7) 0.21536(7) 0.01524(12) Uani 1 1 d . . . . .
C21 C 0.35943(10) 1.54611(8) 0.34649(8) 0.02027(15) Uani 1 1 d . . . . .
C22 C 0.26001(14) 1.47936(12) 0.39454(12) 0.0363(3) Uani 1 1 d . . . . .
H22A H 0.181098 1.404790 0.327968 0.054 Uiso 1 1 calc R U . . .
H22B H 0.228073 1.536435 0.430818 0.054 Uiso 1 1 calc R U . . .
H22C H 0.306679 1.453764 0.455860 0.054 Uiso 1 1 calc R U . . .
C23 C 0.29274(13) 1.57974(11) 0.24311(10) 0.0321(2) Uani 1 1 d . . . . .
H23A H 0.359106 1.614443 0.210519 0.048 Uiso 1 1 calc R U . . .
H23B H 0.263729 1.642410 0.272935 0.048 Uiso 1 1 calc R U . . .
H23C H 0.212418 1.504049 0.179239 0.048 Uiso 1 1 calc R U . . .
C24 C 0.48259(11) 1.66337(10) 0.44883(10) 0.0294(2) Uani 1 1 d . . . . .
H24A H 0.526014 1.639820 0.513662 0.044 Uiso 1 1 calc R U . . .
H24B H 0.451517 1.723530 0.480503 0.044 Uiso 1 1 calc R U . . .
H24C H 0.549275 1.702026 0.417997 0.044 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
Li1 O3 1.8497(17) . ?
Li1 O2 1.8800(17) . ?
Li1 O6 1.8857(17) . ?
Li1 O4 1.9598(17) . ?
Li1 Ni1 2.8893(16) 2_575 ?
Ni1 O6 2.0128(6) 2_575 ?
Ni1 O2 2.0177(6) . ?
Ni1 O1 2.0333(6) . ?
Ni1 O5 2.0420(6) 2_575 ?
Ni1 O4 2.1370(6) . ?
Ni1 O4 2.1571(6) 2_575 ?
Co1 O6 2.0128(6) 2_575 ?
Co1 O2 2.0177(6) . ?
Co1 O1 2.0333(6) . ?
Co1 O5 2.0420(6) 2_575 ?
Co1 O4 2.1370(6) . ?
Co1 O4 2.1571(6) 2_575 ?
O7 C4 1.3457(10) . ?
O7 C5 1.4771(11) . ?
O1 C4 1.2420(11) . ?
O2 C2 1.2933(10) . ?
O4 C10 1.3270(9) . ?
O3 C12 1.2303(11) . ?
O8 C12 1.3522(10) . ?
O8 C13 1.4758(12) . ?
O6 C18 1.2912(10) . ?
O5 C20 1.2442(10) . ?
O9 C20 1.3486(10) . ?
O9 C21 1.4740(11) . ?
C1 C2 1.5095(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3807(12) . ?
C3 C4 1.4330(12) . ?
C3 H3 0.9500 . ?
C5 C7 1.5226(13) . ?
C5 C8 1.5251(13) . ?
C5 C6 1.5279(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5041(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3711(11) . ?
C11 C12 1.4470(13) . ?
C11 H11 0.9500 . ?
C13 C16 1.5241(16) . ?
C13 C14 1.5248(14) . ?
C13 C15 1.5294(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5066(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.3773(12) . ?
C19 C20 1.4307(12) . ?
C19 H19 0.9500 . ?
C21 C22 1.5180(15) . ?
C21 C23 1.5207(14) . ?
C21 C24 1.5271(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
O3 Li1 O2 124.74(9) . . ?
O3 Li1 O6 115.01(9) . . ?
O2 Li1 O6 118.61(9) . . ?
O3 Li1 O4 100.05(8) . . ?
O2 Li1 O4 91.23(7) . . ?
O6 Li1 O4 91.34(7) . . ?
O3 Li1 Ni1 122.63(8) . 2_575 ?
O2 Li1 Ni1 105.06(7) . 2_575 ?
O6 Li1 Ni1 43.90(4) . 2_575 ?
O4 Li1 Ni1 48.29(4) . 2_575 ?
O6 Ni1 O2 179.21(2) 2_575 . ?
O6 Ni1 O1 91.72(3) 2_575 . ?
O2 Ni1 O1 89.04(3) . . ?
O6 Ni1 O5 88.94(3) 2_575 2_575 ?
O2 Ni1 O5 91.22(3) . 2_575 ?
O1 Ni1 O5 93.06(3) . 2_575 ?
O6 Ni1 O4 96.58(2) 2_575 . ?
O2 Ni1 O4 82.64(2) . . ?
O1 Ni1 O4 169.00(2) . . ?
O5 Ni1 O4 94.30(3) 2_575 . ?
O6 Ni1 O4 82.49(2) 2_575 2_575 ?
O2 Ni1 O4 97.28(2) . 2_575 ?
O1 Ni1 O4 92.81(3) . 2_575 ?
O5 Ni1 O4 169.75(2) 2_575 2_575 ?
O4 Ni1 O4 81.17(2) . 2_575 ?
O6 Ni1 Li1 40.51(4) 2_575 2_575 ?
O2 Ni1 Li1 139.14(4) . 2_575 ?
O1 Ni1 Li1 99.03(4) . 2_575 ?
O5 Ni1 Li1 127.83(4) 2_575 2_575 ?
O4 Ni1 Li1 82.84(4) . 2_575 ?
O4 Ni1 Li1 42.71(4) 2_575 2_575 ?
O6 Co1 O2 179.21(2) 2_575 . ?
O6 Co1 O1 91.72(3) 2_575 . ?
O2 Co1 O1 89.04(3) . . ?
O6 Co1 O5 88.94(3) 2_575 2_575 ?
O2 Co1 O5 91.22(3) . 2_575 ?
O1 Co1 O5 93.06(3) . 2_575 ?
O6 Co1 O4 96.58(2) 2_575 . ?
O2 Co1 O4 82.64(2) . . ?
O1 Co1 O4 169.00(2) . . ?
O5 Co1 O4 94.30(3) 2_575 . ?
O6 Co1 O4 82.49(2) 2_575 2_575 ?
O2 Co1 O4 97.28(2) . 2_575 ?
O1 Co1 O4 92.81(3) . 2_575 ?
O5 Co1 O4 169.75(2) 2_575 2_575 ?
O4 Co1 O4 81.17(2) . 2_575 ?
O6 Co1 Li1 40.51(4) 2_575 2_575 ?
O2 Co1 Li1 139.14(4) . 2_575 ?
O1 Co1 Li1 99.03(4) . 2_575 ?
O5 Co1 Li1 127.83(4) 2_575 2_575 ?
O4 Co1 Li1 82.84(4) . 2_575 ?
O4 Co1 Li1 42.71(4) 2_575 2_575 ?
C4 O7 C5 121.54(7) . . ?
C4 O1 Ni1 125.46(6) . . ?
C4 O1 Co1 125.46(6) . . ?
C2 O2 Li1 139.57(7) . . ?
C2 O2 Ni1 124.95(5) . . ?
Li1 O2 Ni1 95.12(6) . . ?
C2 O2 Co1 124.95(5) . . ?
Li1 O2 Co1 95.12(6) . . ?
C10 O4 Li1 119.20(7) . . ?
C10 O4 Ni1 125.78(5) . . ?
Li1 O4 Ni1 89.14(5) . . ?
C10 O4 Co1 125.78(5) . . ?
Li1 O4 Co1 89.14(5) . . ?
C10 O4 Ni1 124.50(5) . 2_575 ?
Li1 O4 Ni1 89.01(5) . 2_575 ?
Ni1 O4 Ni1 98.83(2) . 2_575 ?
C12 O3 Li1 122.18(8) . . ?
C12 O8 C13 120.58(7) . . ?
C18 O6 Li1 138.28(7) . . ?
C18 O6 Ni1 126.00(5) . 2_575 ?
Li1 O6 Ni1 95.60(6) . 2_575 ?
C20 O5 Ni1 125.88(5) . 2_575 ?
C20 O9 C21 121.11(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C3 125.42(8) . . ?
O2 C2 C1 115.02(7) . . ?
C3 C2 C1 119.55(8) . . ?
C2 C3 C4 123.45(8) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
O1 C4 O7 120.95(8) . . ?
O1 C4 C3 127.09(8) . . ?
O7 C4 C3 111.96(7) . . ?
O7 C5 C7 108.86(7) . . ?
O7 C5 C8 102.00(8) . . ?
C7 C5 C8 111.27(8) . . ?
O7 C5 C6 112.03(7) . . ?
C7 C5 C6 112.33(9) . . ?
C8 C5 C6 109.91(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C11 124.74(8) . . ?
O4 C10 C9 116.23(7) . . ?
C11 C10 C9 119.02(7) . . ?
C10 C11 C12 126.18(8) . . ?
C10 C11 H11 116.9 . . ?
C12 C11 H11 116.9 . . ?
O3 C12 O8 121.61(8) . . ?
O3 C12 C11 127.28(7) . . ?
O8 C12 C11 111.12(7) . . ?
O8 C13 C16 110.10(8) . . ?
O8 C13 C14 102.39(8) . . ?
C16 C13 C14 110.41(9) . . ?
O8 C13 C15 110.56(8) . . ?
C16 C13 C15 112.95(9) . . ?
C14 C13 C15 109.92(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 C19 125.72(7) . . ?
O6 C18 C17 114.66(7) . . ?
C19 C18 C17 119.61(8) . . ?
C18 C19 C20 123.75(8) . . ?
C18 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
O5 C20 O9 121.03(7) . . ?
O5 C20 C19 126.89(7) . . ?
O9 C20 C19 112.08(7) . . ?
O9 C21 C22 110.94(8) . . ?
O9 C21 C23 109.25(8) . . ?
C22 C21 C23 113.26(10) . . ?
O9 C21 C24 102.13(7) . . ?
C22 C21 C24 110.24(9) . . ?
C23 C21 C24 110.45(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_Li2Ni2
_database_code_depnum_ccdc_archive 'CCDC 1823875'
_audit_update_record             
;
2018-02-13 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H78 Li2 Ni2 O18'
_chemical_formula_sum            'C48 H78 Li2 Ni2 O18'
_chemical_formula_weight         1074.40

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.408(2)
_cell_length_b                   12.249(2)
_cell_length_c                   12.519(2)
_cell_angle_alpha                103.4770(18)
_cell_angle_beta                 107.0880(17)
_cell_angle_gamma                110.7970(17)
_cell_volume                     1447.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.61

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   0.9638
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.714
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16490
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6513
_reflns_number_gt                6080
_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       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+0.5953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6513
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_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 -0.09355(2) 0.85585(2) -0.01918(2) 0.01244(5) Uani 1 1 d . . . . .
Li1 Li 0.1459(2) 0.9358(2) -0.06882(19) 0.0168(4) Uani 1 1 d . . . . .
O7 O -0.11079(10) 0.64821(9) 0.20152(8) 0.01907(19) Uani 1 1 d . . . . .
O1 O -0.12847(9) 0.77245(8) 0.09688(8) 0.01668(18) Uani 1 1 d . . . . .
O2 O 0.06744(9) 0.81960(8) -0.00530(8) 0.01534(18) Uani 1 1 d . . . . .
O4 O -0.01960(9) 0.95979(8) -0.11951(8) 0.01330(17) Uani 1 1 d . . . . .
O3 O 0.16217(10) 0.89282(9) -0.21285(8) 0.0211(2) Uani 1 1 d . . . . .
O8 O 0.10008(10) 0.86654(10) -0.40868(8) 0.0226(2) Uani 1 1 d . . . . .
O6 O 0.25332(9) 1.10646(8) 0.03363(8) 0.01433(17) Uani 1 1 d . . . . .
O5 O 0.21783(9) 1.30594(8) 0.16529(8) 0.01648(18) Uani 1 1 d . . . . .
O9 O 0.41985(9) 1.46696(8) 0.30539(8) 0.01900(19) Uani 1 1 d . . . . .
C1 C 0.18469(17) 0.69505(15) -0.00509(15) 0.0288(3) Uani 1 1 d . . . . .
H1A H 0.157320 0.670212 -0.092345 0.043 Uiso 1 1 calc R U . . .
H1B H 0.185615 0.624085 0.017947 0.043 Uiso 1 1 calc R U . . .
H1C H 0.276945 0.766914 0.037598 0.043 Uiso 1 1 calc R U . . .
C2 C 0.08346(13) 0.73188(12) 0.02802(12) 0.0173(3) Uani 1 1 d . . . . .
C3 C 0.01830(14) 0.67399(13) 0.09030(12) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.038124 0.610401 0.110228 0.023 Uiso 1 1 calc R U . . .
C4 C -0.07759(13) 0.70400(12) 0.12681(11) 0.0163(2) Uani 1 1 d . . . . .
C5 C -0.21931(14) 0.65442(13) 0.24066(12) 0.0207(3) Uani 1 1 d . . . . .
C6 C -0.18653(16) 0.78954(14) 0.30774(14) 0.0267(3) Uani 1 1 d . . . . .
H6A H -0.090982 0.834922 0.368403 0.040 Uiso 1 1 calc R U . . .
H6B H -0.248691 0.789432 0.347657 0.040 Uiso 1 1 calc R U . . .
H6C H -0.198803 0.831355 0.250403 0.040 Uiso 1 1 calc R U . . .
C7 C -0.35697(15) 0.58484(15) 0.13168(13) 0.0271(3) Uani 1 1 d . . . . .
H7A H -0.357937 0.631715 0.078054 0.041 Uiso 1 1 calc R U . . .
H7B H -0.431089 0.577389 0.158375 0.041 Uiso 1 1 calc R U . . .
H7C H -0.370798 0.500472 0.088242 0.041 Uiso 1 1 calc R U . . .
C8 C -0.21330(15) 0.58467(15) 0.32655(13) 0.0271(3) Uani 1 1 d . . . . .
H8A H -0.223669 0.501157 0.285071 0.041 Uiso 1 1 calc R U . . .
H8B H -0.287928 0.575220 0.352930 0.041 Uiso 1 1 calc R U . . .
H8C H -0.124426 0.632732 0.396948 0.041 Uiso 1 1 calc R U . . .
C9 C -0.21672(14) 0.94849(13) -0.26921(12) 0.0196(3) Uani 1 1 d . . . . .
H9A H -0.281177 0.891706 -0.246303 0.029 Uiso 1 1 calc R U . . .
H9B H -0.258384 0.926572 -0.356534 0.029 Uiso 1 1 calc R U . . .
H9C H -0.195816 1.035740 -0.226906 0.029 Uiso 1 1 calc R U . . .
C10 C -0.08615(13) 0.93540(11) -0.23531(11) 0.0146(2) Uani 1 1 d . . . . .
C11 C -0.04288(14) 0.90206(12) -0.32254(12) 0.0180(3) Uani 1 1 d . . . . .
H11 H -0.099772 0.886763 -0.402482 0.022 Uiso 1 1 calc R U . . .
C12 C 0.08079(14) 0.88763(12) -0.30573(12) 0.0182(3) Uani 1 1 d . . . . .
C13 C 0.22097(15) 0.84971(15) -0.41196(13) 0.0245(3) Uani 1 1 d . . . . .
C14 C 0.20070(18) 0.83027(18) -0.54184(14) 0.0343(4) Uani 1 1 d . . . . .
H14A H 0.279802 0.824036 -0.553282 0.051 Uiso 1 1 calc R U . . .
H14B H 0.192804 0.901870 -0.559448 0.051 Uiso 1 1 calc R U . . .
H14C H 0.116437 0.752372 -0.596486 0.051 Uiso 1 1 calc R U . . .
C15 C 0.35339(16) 0.96844(16) -0.32619(15) 0.0333(4) Uani 1 1 d . . . . .
H15A H 0.364800 0.981202 -0.242822 0.050 Uiso 1 1 calc R U . . .
H15B H 0.348987 1.041132 -0.343774 0.050 Uiso 1 1 calc R U . . .
H15C H 0.431795 0.959557 -0.336666 0.050 Uiso 1 1 calc R U . . .
C16 C 0.21629(17) 0.73330(16) -0.38657(14) 0.0316(3) Uani 1 1 d . . . . .
H16A H 0.224256 0.745687 -0.304053 0.047 Uiso 1 1 calc R U . . .
H16B H 0.292831 0.719170 -0.395483 0.047 Uiso 1 1 calc R U . . .
H16C H 0.128773 0.659891 -0.443773 0.047 Uiso 1 1 calc R U . . .
C17 C 0.48067(15) 1.14385(14) 0.06559(14) 0.0275(3) Uani 1 1 d . . . . .
H17A H 0.469742 1.067434 0.082405 0.041 Uiso 1 1 calc R U . . .
H17B H 0.575190 1.210470 0.115424 0.041 Uiso 1 1 calc R U . . .
H17C H 0.461696 1.125677 -0.019902 0.041 Uiso 1 1 calc R U . . .
C18 C 0.38125(13) 1.18688(12) 0.09456(11) 0.0157(2) Uani 1 1 d . . . . .
C19 C 0.43103(13) 1.30354(12) 0.18134(12) 0.0183(3) Uani 1 1 d . . . . .
H19 H 0.528065 1.353506 0.222719 0.022 Uiso 1 1 calc R U . . .
C20 C 0.34563(13) 1.35416(11) 0.21303(11) 0.0153(2) Uani 1 1 d . . . . .
C21 C 0.35383(14) 1.54256(13) 0.34526(12) 0.0208(3) Uani 1 1 d . . . . .
C22 C 0.25227(19) 1.47320(16) 0.39042(17) 0.0374(4) Uani 1 1 d . . . . .
H22A H 0.174856 1.398256 0.322969 0.056 Uiso 1 1 calc R U . . .
H22B H 0.218054 1.528901 0.425451 0.056 Uiso 1 1 calc R U . . .
H22C H 0.298179 1.447575 0.452052 0.056 Uiso 1 1 calc R U . . .
C23 C 0.28917(19) 1.57823(15) 0.24355(15) 0.0345(4) Uani 1 1 d . . . . .
H23A H 0.357882 1.617558 0.214478 0.052 Uiso 1 1 calc R U . . .
H23B H 0.256281 1.637853 0.273008 0.052 Uiso 1 1 calc R U . . .
H23C H 0.211480 1.502364 0.177350 0.052 Uiso 1 1 calc R U . . .
C24 C 0.47611(16) 1.65847(14) 0.44842(14) 0.0309(3) Uani 1 1 d . . . . .
H24A H 0.517918 1.633528 0.512677 0.046 Uiso 1 1 calc R U . . .
H24B H 0.444938 1.718651 0.480157 0.046 Uiso 1 1 calc R U . . .
H24C H 0.544329 1.697967 0.418952 0.046 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
Ni1 O6 2.0026(9) 2_575 ?
Ni1 O2 2.0071(9) . ?
Ni1 O1 2.0142(9) . ?
Ni1 O5 2.0185(9) 2_575 ?
Ni1 O4 2.1249(9) . ?
Ni1 O4 2.1368(9) 2_575 ?
Ni1 Li1 2.871(2) 2_575 ?
Li1 O3 1.840(2) . ?
Li1 O2 1.871(2) . ?
Li1 O6 1.877(2) . ?
Li1 O4 1.957(2) . ?
O7 C4 1.3443(15) . ?
O7 C5 1.4781(16) . ?
O1 C4 1.2428(16) . ?
O2 C2 1.2905(16) . ?
O4 C10 1.3257(15) . ?
O3 C12 1.2276(17) . ?
O8 C12 1.3521(15) . ?
O8 C13 1.4757(17) . ?
O6 C18 1.2872(15) . ?
O5 C20 1.2424(16) . ?
O9 C20 1.3461(15) . ?
O9 C21 1.4745(15) . ?
C1 C2 1.5077(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3737(18) . ?
C3 C4 1.4289(18) . ?
C3 H3 0.9500 . ?
C5 C7 1.5174(19) . ?
C5 C6 1.521(2) . ?
C5 C8 1.5223(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5015(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3619(18) . ?
C11 C12 1.4444(19) . ?
C11 H11 0.9500 . ?
C13 C16 1.518(2) . ?
C13 C15 1.519(2) . ?
C13 C14 1.521(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5077(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.3719(18) . ?
C19 C20 1.4257(18) . ?
C19 H19 0.9500 . ?
C21 C23 1.514(2) . ?
C21 C22 1.514(2) . ?
C21 C24 1.5198(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
O6 Ni1 O2 179.38(4) 2_575 . ?
O6 Ni1 O1 90.66(4) 2_575 . ?
O2 Ni1 O1 89.92(4) . . ?
O6 Ni1 O5 89.88(4) 2_575 2_575 ?
O2 Ni1 O5 90.32(4) . 2_575 ?
O1 Ni1 O5 93.33(4) . 2_575 ?
O6 Ni1 O4 96.43(4) 2_575 . ?
O2 Ni1 O4 82.97(4) . . ?
O1 Ni1 O4 169.85(4) . . ?
O5 Ni1 O4 93.94(4) 2_575 . ?
O6 Ni1 O4 82.86(4) 2_575 2_575 ?
O2 Ni1 O4 96.88(4) . 2_575 ?
O1 Ni1 O4 92.79(4) . 2_575 ?
O5 Ni1 O4 170.55(4) 2_575 2_575 ?
O4 Ni1 O4 80.94(4) . 2_575 ?
O6 Ni1 Li1 40.62(5) 2_575 2_575 ?
O2 Ni1 Li1 139.03(5) . 2_575 ?
O1 Ni1 Li1 98.37(5) . 2_575 ?
O5 Ni1 Li1 128.75(5) 2_575 2_575 ?
O4 Ni1 Li1 82.53(5) . 2_575 ?
O4 Ni1 Li1 42.97(5) 2_575 2_575 ?
O3 Li1 O2 124.34(12) . . ?
O3 Li1 O6 115.35(12) . . ?
O2 Li1 O6 118.57(12) . . ?
O3 Li1 O4 100.45(11) . . ?
O2 Li1 O4 91.33(10) . . ?
O6 Li1 O4 91.23(10) . . ?
O3 Li1 Ni1 123.16(11) . 2_575 ?
O2 Li1 Ni1 105.01(9) . 2_575 ?
O6 Li1 Ni1 43.99(5) . 2_575 ?
O4 Li1 Ni1 48.09(5) . 2_575 ?
C4 O7 C5 121.61(10) . . ?
C4 O1 Ni1 124.86(8) . . ?
C2 O2 Li1 140.12(11) . . ?
C2 O2 Ni1 124.50(8) . . ?
Li1 O2 Ni1 95.04(8) . . ?
C10 O4 Li1 118.90(10) . . ?
C10 O4 Ni1 125.97(7) . . ?
Li1 O4 Ni1 88.92(7) . . ?
C10 O4 Ni1 124.51(8) . 2_575 ?
Li1 O4 Ni1 88.94(7) . 2_575 ?
Ni1 O4 Ni1 99.06(4) . 2_575 ?
C12 O3 Li1 121.80(11) . . ?
C12 O8 C13 120.51(11) . . ?
C18 O6 Li1 139.00(11) . . ?
C18 O6 Ni1 125.57(8) . 2_575 ?
Li1 O6 Ni1 95.39(8) . 2_575 ?
C20 O5 Ni1 125.25(8) . 2_575 ?
C20 O9 C21 121.30(10) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C3 125.40(12) . . ?
O2 C2 C1 114.71(11) . . ?
C3 C2 C1 119.88(12) . . ?
C2 C3 C4 123.72(12) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
O1 C4 O7 120.82(12) . . ?
O1 C4 C3 127.20(12) . . ?
O7 C4 C3 111.98(11) . . ?
O7 C5 C7 109.00(11) . . ?
O7 C5 C6 111.94(11) . . ?
C7 C5 C6 112.34(13) . . ?
O7 C5 C8 101.78(11) . . ?
C7 C5 C8 111.23(12) . . ?
C6 C5 C8 110.08(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C11 124.60(12) . . ?
O4 C10 C9 116.20(11) . . ?
C11 C10 C9 119.19(12) . . ?
C10 C11 C12 126.56(12) . . ?
C10 C11 H11 116.7 . . ?
C12 C11 H11 116.7 . . ?
O3 C12 O8 121.41(12) . . ?
O3 C12 C11 127.32(12) . . ?
O8 C12 C11 111.27(11) . . ?
O8 C13 C16 110.21(12) . . ?
O8 C13 C15 110.53(12) . . ?
C16 C13 C15 112.85(13) . . ?
O8 C13 C14 102.15(11) . . ?
C16 C13 C14 110.63(13) . . ?
C15 C13 C14 109.96(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 C19 125.66(12) . . ?
O6 C18 C17 114.81(11) . . ?
C19 C18 C17 119.53(12) . . ?
C18 C19 C20 123.82(12) . . ?
C18 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
O5 C20 O9 120.67(11) . . ?
O5 C20 C19 127.31(12) . . ?
O9 C20 C19 112.02(11) . . ?
O9 C21 C23 109.21(11) . . ?
O9 C21 C22 110.82(12) . . ?
C23 C21 C22 113.10(14) . . ?
O9 C21 C24 102.02(11) . . ?
C23 C21 C24 110.51(13) . . ?
C22 C21 C24 110.63(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_Li2NiMg
_database_code_depnum_ccdc_archive 'CCDC 1823876'
_audit_update_record             
;
2018-02-13 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H78 Li2 Mg1.07 Ni0.93 O18'
_chemical_formula_sum            'C48 H78 Li2 Mg1.07 Ni0.93 O18'
_chemical_formula_weight         1037.59

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'
O O 0.0106 0.0060 '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'
Mg Mg 0.0486 0.0363 '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                   11.5228(8)
_cell_length_b                   12.2661(8)
_cell_length_c                   12.5357(8)
_cell_angle_alpha                103.595(2)
_cell_angle_beta                 106.954(2)
_cell_angle_gamma                111.073(2)
_cell_volume                     1462.28(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.91

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             555
_exptl_transmission_factor_min   0.9305
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.384
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55082
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.126
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6944
_reflns_number_gt                6057
_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       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+0.5849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6944
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_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
Li1 Li 0.1467(2) 0.93516(18) -0.06810(18) 0.0159(4) Uani 1 1 d . . . . .
Ni1 Ni -0.09359(2) 0.85564(2) -0.01954(2) 0.00890(7) Uani 0.4672(15) 1 d . . P
A 1
Mg1 Mg -0.09359(2) 0.85564(2) -0.01954(2) 0.00890(7) Uani 0.5328(15) 1 d . . P
A 2
O7 O -0.10835(9) 0.64602(8) 0.20158(8) 0.01871(18) Uani 1 1 d . . . . .
O1 O -0.12443(8) 0.77053(7) 0.09725(7) 0.01667(17) Uani 1 1 d . . . . .
O2 O 0.06618(8) 0.81755(7) -0.00626(7) 0.01485(17) Uani 1 1 d . . . . .
O4 O -0.01796(8) 0.95964(7) -0.11932(7) 0.01226(16) Uani 1 1 d . . . . .
O3 O 0.16386(9) 0.89325(8) -0.21239(7) 0.01993(19) Uani 1 1 d . . . . .
O8 O 0.10216(9) 0.86568(9) -0.40848(8) 0.0221(2) Uani 1 1 d . . . . .
O6 O 0.25358(8) 1.10729(7) 0.03478(7) 0.01385(17) Uani 1 1 d . . . . .
O5 O 0.22325(8) 1.30650(7) 0.16738(7) 0.01614(17) Uani 1 1 d . . . . .
O9 O 0.42454(8) 1.46893(7) 0.30713(7) 0.01851(18) Uani 1 1 d . . . . .
C1 C 0.18562(15) 0.69556(14) -0.00571(14) 0.0281(3) Uani 1 1 d . . . . .
H1A H 0.158337 0.670843 -0.092893 0.042 Uiso 1 1 calc R U . . .
H1B H 0.187172 0.624712 0.016944 0.042 Uiso 1 1 calc R U . . .
H1C H 0.276899 0.768208 0.037078 0.042 Uiso 1 1 calc R U . . .
C2 C 0.08457(12) 0.73086(11) 0.02777(11) 0.0165(2) Uani 1 1 d . . . . .
C3 C 0.02153(13) 0.67333(11) 0.09124(11) 0.0189(2) Uani 1 1 d . . . . .
H3 H 0.042733 0.611083 0.112185 0.023 Uiso 1 1 calc R U . . .
C4 C -0.07450(12) 0.70224(11) 0.12750(10) 0.0158(2) Uani 1 1 d . . . . .
C5 C -0.21664(13) 0.65171(12) 0.24030(11) 0.0202(3) Uani 1 1 d . . . . .
C6 C -0.18366(15) 0.78742(13) 0.30743(12) 0.0265(3) Uani 1 1 d . . . . .
H6A H -0.088961 0.833097 0.368268 0.040 Uiso 1 1 calc R U . . .
H6B H -0.245489 0.787345 0.347061 0.040 Uiso 1 1 calc R U . . .
H6C H -0.195337 0.829059 0.250139 0.040 Uiso 1 1 calc R U . . .
C7 C -0.35308(13) 0.58124(13) 0.13082(12) 0.0273(3) Uani 1 1 d . . . . .
H7A H -0.353251 0.627459 0.076801 0.041 Uiso 1 1 calc R U . . .
H7B H -0.426804 0.574338 0.156991 0.041 Uiso 1 1 calc R U . . .
H7C H -0.367168 0.496487 0.088059 0.041 Uiso 1 1 calc R U . . .
C8 C -0.21117(14) 0.58194(13) 0.32627(12) 0.0265(3) Uani 1 1 d . . . . .
H8A H -0.222276 0.498105 0.284636 0.040 Uiso 1 1 calc R U . . .
H8B H -0.284908 0.572864 0.352894 0.040 Uiso 1 1 calc R U . . .
H8C H -0.122830 0.630065 0.396476 0.040 Uiso 1 1 calc R U . . .
C9 C -0.21258(12) 0.94777(12) -0.27020(11) 0.0185(2) Uani 1 1 d . . . . .
H9A H -0.277841 0.889531 -0.249338 0.028 Uiso 1 1 calc R U . . .
H9B H -0.252315 0.927469 -0.357211 0.028 Uiso 1 1 calc R U . . .
H9C H -0.191937 1.034708 -0.226568 0.028 Uiso 1 1 calc R U . . .
C10 C -0.08284(11) 0.93486(10) -0.23557(10) 0.0134(2) Uani 1 1 d . . . . .
C11 C -0.03995(12) 0.90102(11) -0.32261(10) 0.0170(2) Uani 1 1 d . . . . .
H11 H -0.096535 0.884796 -0.402637 0.020 Uiso 1 1 calc R U . . .
C12 C 0.08305(13) 0.88726(11) -0.30557(11) 0.0177(2) Uani 1 1 d . . . . .
C13 C 0.22278(14) 0.85024(13) -0.41175(12) 0.0248(3) Uani 1 1 d . . . . .
C14 C 0.20231(16) 0.82950(16) -0.54202(13) 0.0352(4) Uani 1 1 d . . . . .
H14A H 0.280513 0.823044 -0.553470 0.053 Uiso 1 1 calc R U . . .
H14B H 0.194797 0.900867 -0.559997 0.053 Uiso 1 1 calc R U . . .
H14C H 0.118456 0.751270 -0.596327 0.053 Uiso 1 1 calc R U . . .
C15 C 0.35396(15) 0.97037(15) -0.32631(14) 0.0347(3) Uani 1 1 d . . . . .
H15A H 0.365659 0.983593 -0.242892 0.052 Uiso 1 1 calc R U . . .
H15B H 0.348793 1.042536 -0.344171 0.052 Uiso 1 1 calc R U . . .
H15C H 0.431905 0.962364 -0.336856 0.052 Uiso 1 1 calc R U . . .
C16 C 0.21904(16) 0.73406(14) -0.38571(13) 0.0319(3) Uani 1 1 d . . . . .
H16A H 0.227205 0.746949 -0.303158 0.048 Uiso 1 1 calc R U . . .
H16B H 0.295138 0.720646 -0.394575 0.048 Uiso 1 1 calc R U . . .
H16C H 0.132360 0.659876 -0.442656 0.048 Uiso 1 1 calc R U . . .
C17 C 0.47781(13) 1.13958(13) 0.06622(13) 0.0270(3) Uani 1 1 d . . . . .
H17A H 0.465425 1.063323 0.083581 0.041 Uiso 1 1 calc R U . . .
H17B H 0.572328 1.205500 0.115228 0.041 Uiso 1 1 calc R U . . .
H17C H 0.458138 1.120061 -0.019455 0.041 Uiso 1 1 calc R U . . .
C18 C 0.38157(12) 1.18557(11) 0.09599(10) 0.0153(2) Uani 1 1 d . . . . .
C19 C 0.43364(12) 1.30274(11) 0.18396(11) 0.0183(2) Uani 1 1 d . . . . .
H19 H 0.530089 1.351362 0.225996 0.022 Uiso 1 1 calc R U . . .
C20 C 0.34996(12) 1.35514(10) 0.21541(10) 0.0150(2) Uani 1 1 d . . . . .
C21 C 0.35958(13) 1.54563(11) 0.34605(11) 0.0203(3) Uani 1 1 d . . . . .
C22 C 0.25881(17) 1.47780(14) 0.39262(15) 0.0373(4) Uani 1 1 d . . . . .
H22A H 0.181582 1.402059 0.325932 0.056 Uiso 1 1 calc R U . . .
H22B H 0.225469 1.534243 0.427014 0.056 Uiso 1 1 calc R U . . .
H22C H 0.304414 1.453358 0.454951 0.056 Uiso 1 1 calc R U . . .
C23 C 0.29537(16) 1.57965(13) 0.24312(13) 0.0341(3) Uani 1 1 d . . . . .
H23A H 0.363006 1.616700 0.212649 0.051 Uiso 1 1 calc R U . . .
H23B H 0.264633 1.640898 0.272181 0.051 Uiso 1 1 calc R U . . .
H23C H 0.217014 1.503319 0.178089 0.051 Uiso 1 1 calc R U . . .
C24 C 0.48158(15) 1.66283(13) 0.44821(13) 0.0305(3) Uani 1 1 d . . . . .
H24A H 0.523785 1.638975 0.512725 0.046 Uiso 1 1 calc R U . . .
H24B H 0.451004 1.723173 0.479861 0.046 Uiso 1 1 calc R U . . .
H24C H 0.548536 1.701838 0.417854 0.046 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
Li1 O3 1.849(2) . ?
Li1 O2 1.878(2) . ?
Li1 O6 1.887(2) . ?
Li1 O4 1.973(2) . ?
Li1 C12 2.709(2) . ?
Li1 Ni1 2.8915(19) 2_575 ?
Ni1 O6 2.0199(8) 2_575 ?
Ni1 O2 2.0278(8) . ?
Ni1 O1 2.0285(8) . ?
Ni1 O5 2.0342(8) 2_575 ?
Ni1 O4 2.1302(8) . ?
Ni1 O4 2.1360(8) 2_575 ?
Mg1 O6 2.0199(8) 2_575 ?
Mg1 O2 2.0278(8) . ?
Mg1 O1 2.0285(8) . ?
Mg1 O5 2.0342(8) 2_575 ?
Mg1 O4 2.1302(8) . ?
Mg1 O4 2.1360(8) 2_575 ?
O7 C4 1.3451(14) . ?
O7 C5 1.4824(14) . ?
O1 C4 1.2430(14) . ?
O2 C2 1.2962(14) . ?
O4 C10 1.3296(13) . ?
O3 C12 1.2300(15) . ?
O8 C12 1.3527(14) . ?
O8 C13 1.4792(15) . ?
O6 C18 1.2888(14) . ?
O5 C20 1.2419(14) . ?
O9 C20 1.3474(14) . ?
O9 C21 1.4789(14) . ?
C1 C2 1.5105(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3751(17) . ?
C3 C4 1.4341(16) . ?
C3 H3 0.9500 . ?
C5 C7 1.5195(18) . ?
C5 C6 1.5243(18) . ?
C5 C8 1.5267(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5075(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3624(16) . ?
C11 C12 1.4474(16) . ?
C11 H11 0.9500 . ?
C13 C15 1.522(2) . ?
C13 C16 1.524(2) . ?
C13 C14 1.5244(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5098(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.3750(16) . ?
C19 C20 1.4306(16) . ?
C19 H19 0.9500 . ?
C21 C23 1.5182(19) . ?
C21 C22 1.520(2) . ?
C21 C24 1.5212(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
O3 Li1 O2 124.50(11) . . ?
O3 Li1 O6 114.87(11) . . ?
O2 Li1 O6 119.09(11) . . ?
O3 Li1 O4 100.33(10) . . ?
O2 Li1 O4 91.13(9) . . ?
O6 Li1 O4 90.80(8) . . ?
O3 Li1 C12 22.66(5) . . ?
O2 Li1 C12 124.73(10) . . ?
O6 Li1 C12 115.06(9) . . ?
O4 Li1 C12 77.66(7) . . ?
O3 Li1 Ni1 122.66(9) . 2_575 ?
O2 Li1 Ni1 104.99(8) . 2_575 ?
O6 Li1 Ni1 44.06(5) . 2_575 ?
O4 Li1 Ni1 47.62(5) . 2_575 ?
C12 Li1 Ni1 105.79(7) . 2_575 ?
O6 Ni1 O2 179.37(3) 2_575 . ?
O6 Ni1 O1 92.37(3) 2_575 . ?
O2 Ni1 O1 88.03(3) . . ?
O6 Ni1 O5 87.78(3) 2_575 2_575 ?
O2 Ni1 O5 91.70(3) . 2_575 ?
O1 Ni1 O5 93.41(3) . 2_575 ?
O6 Ni1 O4 96.91(3) 2_575 . ?
O2 Ni1 O4 82.77(3) . . ?
O1 Ni1 O4 168.23(3) . . ?
O5 Ni1 O4 94.18(3) 2_575 . ?
O6 Ni1 O4 82.77(3) 2_575 2_575 ?
O2 Ni1 O4 97.71(3) . 2_575 ?
O1 Ni1 O4 92.94(3) . 2_575 ?
O5 Ni1 O4 168.82(3) 2_575 2_575 ?
O4 Ni1 O4 81.10(3) . 2_575 ?
O6 Ni1 Li1 40.52(4) 2_575 2_575 ?
O2 Ni1 Li1 139.88(5) . 2_575 ?
O1 Ni1 Li1 99.75(5) . 2_575 ?
O5 Ni1 Li1 126.58(5) 2_575 2_575 ?
O4 Ni1 Li1 82.86(4) . 2_575 ?
O4 Ni1 Li1 43.01(4) 2_575 2_575 ?
O6 Mg1 O2 179.37(3) 2_575 . ?
O6 Mg1 O1 92.37(3) 2_575 . ?
O2 Mg1 O1 88.03(3) . . ?
O6 Mg1 O5 87.78(3) 2_575 2_575 ?
O2 Mg1 O5 91.70(3) . 2_575 ?
O1 Mg1 O5 93.41(3) . 2_575 ?
O6 Mg1 O4 96.91(3) 2_575 . ?
O2 Mg1 O4 82.77(3) . . ?
O1 Mg1 O4 168.23(3) . . ?
O5 Mg1 O4 94.18(3) 2_575 . ?
O6 Mg1 O4 82.77(3) 2_575 2_575 ?
O2 Mg1 O4 97.71(3) . 2_575 ?
O1 Mg1 O4 92.94(3) . 2_575 ?
O5 Mg1 O4 168.82(3) 2_575 2_575 ?
O4 Mg1 O4 81.10(3) . 2_575 ?
O6 Mg1 Li1 40.52(4) 2_575 2_575 ?
O2 Mg1 Li1 139.88(5) . 2_575 ?
O1 Mg1 Li1 99.75(5) . 2_575 ?
O5 Mg1 Li1 126.58(5) 2_575 2_575 ?
O4 Mg1 Li1 82.86(4) . 2_575 ?
O4 Mg1 Li1 43.01(4) 2_575 2_575 ?
C4 O7 C5 121.65(9) . . ?
C4 O1 Ni1 126.76(8) . . ?
C4 O1 Mg1 126.76(8) . . ?
C2 O2 Li1 138.74(9) . . ?
C2 O2 Ni1 126.05(7) . . ?
Li1 O2 Ni1 95.04(7) . . ?
C2 O2 Mg1 126.05(7) . . ?
Li1 O2 Mg1 95.04(7) . . ?
C10 O4 Li1 118.39(9) . . ?
C10 O4 Ni1 126.05(7) . . ?
Li1 O4 Ni1 89.17(6) . . ?
C10 O4 Mg1 126.05(7) . . ?
Li1 O4 Mg1 89.17(6) . . ?
C10 O4 Ni1 124.55(7) . 2_575 ?
Li1 O4 Ni1 89.37(6) . 2_575 ?
Ni1 O4 Ni1 98.90(3) . 2_575 ?
C12 O3 Li1 121.93(10) . . ?
C12 O8 C13 120.71(9) . . ?
C18 O6 Li1 137.27(9) . . ?
C18 O6 Ni1 127.30(7) . 2_575 ?
Li1 O6 Ni1 95.41(7) . 2_575 ?
C20 O5 Ni1 127.17(7) . 2_575 ?
C20 O9 C21 121.13(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C3 125.02(11) . . ?
O2 C2 C1 114.95(10) . . ?
C3 C2 C1 120.03(11) . . ?
C2 C3 C4 123.52(11) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
O1 C4 O7 121.04(10) . . ?
O1 C4 C3 126.65(11) . . ?
O7 C4 C3 112.30(10) . . ?
O7 C5 C7 108.94(10) . . ?
O7 C5 C6 111.73(10) . . ?
C7 C5 C6 112.50(11) . . ?
O7 C5 C8 101.79(10) . . ?
C7 C5 C8 111.24(10) . . ?
C6 C5 C8 110.15(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C11 125.08(10) . . ?
O4 C10 C9 115.88(9) . . ?
C11 C10 C9 119.04(10) . . ?
C10 C11 C12 126.63(11) . . ?
C10 C11 H11 116.7 . . ?
C12 C11 H11 116.7 . . ?
O3 C12 O8 121.45(11) . . ?
O3 C12 C11 127.26(11) . . ?
O8 C12 C11 111.30(10) . . ?
O3 C12 Li1 35.41(7) . . ?
O8 C12 Li1 156.59(9) . . ?
C11 C12 Li1 91.95(8) . . ?
O8 C13 C15 110.55(10) . . ?
O8 C13 C16 110.08(11) . . ?
C15 C13 C16 112.92(12) . . ?
O8 C13 C14 102.35(10) . . ?
C15 C13 C14 110.01(12) . . ?
C16 C13 C14 110.43(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 C19 125.35(10) . . ?
O6 C18 C17 114.99(10) . . ?
C19 C18 C17 119.66(11) . . ?
C18 C19 C20 123.33(11) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
O5 C20 O9 121.06(10) . . ?
O5 C20 C19 126.73(10) . . ?
O9 C20 C19 112.21(10) . . ?
O9 C21 C23 109.26(10) . . ?
O9 C21 C22 110.82(10) . . ?
C23 C21 C22 113.20(13) . . ?
O9 C21 C24 102.00(10) . . ?
C23 C21 C24 110.41(11) . . ?
C22 C21 C24 110.57(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_Li2CoMg
_database_code_depnum_ccdc_archive 'CCDC 1823877'
_audit_update_record             
;
2018-02-13 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H78 Co1.06 Li2 Mg0.94 O18'
_chemical_formula_sum            'C48 H78 Co1.06 Li2 Mg0.94 O18'
_chemical_formula_weight         1042.30

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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      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                   11.5502(8)
_cell_length_b                   12.2971(9)
_cell_length_c                   12.5192(9)
_cell_angle_alpha                103.554(2)
_cell_angle_beta                 107.079(2)
_cell_angle_gamma                110.959(2)
_cell_volume                     1468.06(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      33.14

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   0.9291
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.381
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60514
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.866
_diffrn_reflns_theta_max         33.185
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11144
_reflns_number_gt                9426
_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       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+0.6541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         11144
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_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
Li1 Li 0.14793(18) 0.93557(16) -0.06763(15) 0.0151(3) Uani 1 1 d . . . . .
Co1 Co -0.09373(2) 0.85481(2) -0.02047(2) 0.00864(5) Uani 0.5323(15) 1 d . . P
A 1
Mg1 Mg -0.09373(2) 0.85481(2) -0.02047(2) 0.00864(5) Uani 0.4677(15) 1 d . . P
A 2
O7 O -0.10650(7) 0.64316(7) 0.20087(7) 0.01689(14) Uani 1 1 d . . . . .
O1 O -0.12292(7) 0.76834(7) 0.09741(6) 0.01537(13) Uani 1 1 d . . . . .
O2 O 0.06658(7) 0.81711(6) -0.00619(6) 0.01347(13) Uani 1 1 d . . . . .
O4 O -0.01651(7) 0.95891(6) -0.12057(6) 0.01164(12) Uani 1 1 d . . . . .
O3 O 0.16654(8) 0.89523(7) -0.21179(6) 0.01848(14) Uani 1 1 d . . . . .
O8 O 0.10522(8) 0.86621(8) -0.40872(7) 0.02048(15) Uani 1 1 d . . . . .
O6 O 0.25375(7) 1.10767(6) 0.03655(6) 0.01306(13) Uani 1 1 d . . . . .
O5 O 0.22679(7) 1.30886(6) 0.16984(6) 0.01516(13) Uani 1 1 d . . . . .
O9 O 0.42857(7) 1.47124(7) 0.30775(6) 0.01674(14) Uani 1 1 d . . . . .
C1 C 0.18602(13) 0.69555(12) -0.00686(12) 0.0265(2) Uani 1 1 d . . . . .
H1A H 0.158362 0.671076 -0.094214 0.040 Uiso 1 1 calc R U . . .
H1B H 0.188169 0.624936 0.015692 0.040 Uiso 1 1 calc R U . . .
H1C H 0.276926 0.768059 0.035868 0.040 Uiso 1 1 calc R U . . .
C2 C 0.08534(10) 0.73029(9) 0.02715(9) 0.01474(17) Uani 1 1 d . . . . .
C3 C 0.02295(10) 0.67194(9) 0.09056(9) 0.01689(18) Uani 1 1 d . . . . .
H3 H 0.044633 0.609850 0.111074 0.020 Uiso 1 1 calc R U . . .
C4 C -0.07305(10) 0.70002(9) 0.12725(8) 0.01400(16) Uani 1 1 d . . . . .
C5 C -0.21382(10) 0.64880(10) 0.24011(9) 0.01770(18) Uani 1 1 d . . . . .
C6 C -0.18113(13) 0.78410(11) 0.30804(11) 0.0248(2) Uani 1 1 d . . . . .
H6A H -0.086596 0.829537 0.368912 0.037 Uiso 1 1 calc R U . . .
H6B H -0.242668 0.783632 0.347874 0.037 Uiso 1 1 calc R U . . .
H6C H -0.193167 0.825938 0.250936 0.037 Uiso 1 1 calc R U . . .
C7 C -0.35061(11) 0.57861(12) 0.13054(10) 0.0246(2) Uani 1 1 d . . . . .
H7A H -0.351222 0.624686 0.076406 0.037 Uiso 1 1 calc R U . . .
H7B H -0.423809 0.571874 0.157110 0.037 Uiso 1 1 calc R U . . .
H7C H -0.364821 0.494091 0.087583 0.037 Uiso 1 1 calc R U . . .
C8 C -0.20837(12) 0.57895(11) 0.32581(10) 0.0246(2) Uani 1 1 d . . . . .
H8A H -0.219704 0.495336 0.283848 0.037 Uiso 1 1 calc R U . . .
H8B H -0.281760 0.570053 0.352574 0.037 Uiso 1 1 calc R U . . .
H8C H -0.120157 0.626543 0.396098 0.037 Uiso 1 1 calc R U . . .
C9 C -0.21031(10) 0.94657(10) -0.27179(9) 0.01697(18) Uani 1 1 d . . . . .
H9A H -0.275288 0.888261 -0.251121 0.025 Uiso 1 1 calc R U . . .
H9B H -0.249813 0.926426 -0.358961 0.025 Uiso 1 1 calc R U . . .
H9C H -0.190245 1.033065 -0.228148 0.025 Uiso 1 1 calc R U . . .
C10 C -0.08091(9) 0.93424(8) -0.23675(8) 0.01213(16) Uani 1 1 d . . . . .
C11 C -0.03727(10) 0.90087(9) -0.32392(8) 0.01560(17) Uani 1 1 d . . . . .
H11 H -0.093555 0.884512 -0.404278 0.019 Uiso 1 1 calc R U . . .
C12 C 0.08583(10) 0.88808(9) -0.30582(9) 0.01599(17) Uani 1 1 d . . . . .
C13 C 0.22582(12) 0.85191(11) -0.41144(10) 0.0222(2) Uani 1 1 d . . . . .
C14 C 0.20497(14) 0.82971(15) -0.54222(11) 0.0326(3) Uani 1 1 d . . . . .
H14A H 0.283648 0.824280 -0.553080 0.049 Uiso 1 1 calc R U . . .
H14B H 0.195683 0.899712 -0.561620 0.049 Uiso 1 1 calc R U . . .
H14C H 0.122190 0.750853 -0.596012 0.049 Uiso 1 1 calc R U . . .
C15 C 0.35568(13) 0.97312(13) -0.32629(12) 0.0322(3) Uani 1 1 d . . . . .
H15A H 0.367974 0.986509 -0.242589 0.048 Uiso 1 1 calc R U . . .
H15B H 0.348524 1.044245 -0.344743 0.048 Uiso 1 1 calc R U . . .
H15C H 0.434030 0.966516 -0.336818 0.048 Uiso 1 1 calc R U . . .
C16 C 0.22449(14) 0.73748(12) -0.38358(11) 0.0291(2) Uani 1 1 d . . . . .
H16A H 0.232725 0.751014 -0.300808 0.044 Uiso 1 1 calc R U . . .
H16B H 0.301174 0.725101 -0.391731 0.044 Uiso 1 1 calc R U . . .
H16C H 0.138702 0.662683 -0.440272 0.044 Uiso 1 1 calc R U . . .
C17 C 0.47617(11) 1.13802(11) 0.06600(11) 0.0255(2) Uani 1 1 d . . . . .
H17A H 0.464735 1.062938 0.084976 0.038 Uiso 1 1 calc R U . . .
H17B H 0.570727 1.203662 0.113280 0.038 Uiso 1 1 calc R U . . .
H17C H 0.454359 1.116660 -0.020335 0.038 Uiso 1 1 calc R U . . .
C18 C 0.38182(9) 1.18542(9) 0.09690(8) 0.01350(16) Uani 1 1 d . . . . .
C19 C 0.43505(10) 1.30299(9) 0.18449(9) 0.01607(17) Uani 1 1 d . . . . .
H19 H 0.531374 1.350897 0.225754 0.019 Uiso 1 1 calc R U . . .
C20 C 0.35296(10) 1.35687(8) 0.21668(8) 0.01308(16) Uani 1 1 d . . . . .
C21 C 0.36496(11) 1.54891(9) 0.34658(9) 0.01835(18) Uani 1 1 d . . . . .
C22 C 0.26627(15) 1.48340(13) 0.39559(13) 0.0357(3) Uani 1 1 d . . . . .
H22A H 0.189221 1.406834 0.330148 0.053 Uiso 1 1 calc R U . . .
H22B H 0.232764 1.540035 0.428925 0.053 Uiso 1 1 calc R U . . .
H22C H 0.313189 1.461080 0.459312 0.053 Uiso 1 1 calc R U . . .
C23 C 0.29926(15) 1.58110(12) 0.24258(12) 0.0329(3) Uani 1 1 d . . . . .
H23A H 0.365550 1.616391 0.210506 0.049 Uiso 1 1 calc R U . . .
H23B H 0.269438 1.643013 0.271410 0.049 Uiso 1 1 calc R U . . .
H23C H 0.220360 1.504672 0.178672 0.049 Uiso 1 1 calc R U . . .
C24 C 0.48746(13) 1.66678(11) 0.44747(11) 0.0294(3) Uani 1 1 d . . . . .
H24A H 0.531101 1.644102 0.512497 0.044 Uiso 1 1 calc R U . . .
H24B H 0.457145 1.727141 0.479149 0.044 Uiso 1 1 calc R U . . .
H24C H 0.552892 1.704866 0.415649 0.044 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
Li1 O3 1.8531(18) . ?
Li1 O2 1.8887(18) . ?
Li1 O6 1.8956(18) . ?
Li1 O4 1.9670(18) . ?
Li1 Co1 2.9121(17) 2_575 ?
Co1 O6 2.0259(7) 2_575 ?
Co1 O2 2.0331(7) . ?
Co1 O1 2.0478(7) . ?
Co1 O5 2.0603(7) 2_575 ?
Co1 O4 2.1440(7) . ?
Co1 O4 2.1640(7) 2_575 ?
Mg1 O6 2.0259(7) 2_575 ?
Mg1 O2 2.0331(7) . ?
Mg1 O1 2.0478(7) . ?
Mg1 O5 2.0603(7) 2_575 ?
Mg1 O4 2.1440(7) . ?
Mg1 O4 2.1640(7) 2_575 ?
O7 C4 1.3438(11) . ?
O7 C5 1.4784(12) . ?
O1 C4 1.2425(12) . ?
O2 C2 1.2970(11) . ?
O4 C10 1.3255(11) . ?
O3 C12 1.2292(12) . ?
O8 C12 1.3536(11) . ?
O8 C13 1.4739(13) . ?
O6 C18 1.2909(11) . ?
O5 C20 1.2395(12) . ?
O9 C20 1.3511(11) . ?
O9 C21 1.4773(12) . ?
C1 C2 1.5091(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3775(13) . ?
C3 C4 1.4348(14) . ?
C3 H3 0.9500 . ?
C5 C7 1.5229(15) . ?
C5 C8 1.5245(14) . ?
C5 C6 1.5273(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5025(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3691(13) . ?
C11 C12 1.4440(14) . ?
C11 H11 0.9500 . ?
C13 C16 1.5231(17) . ?
C13 C15 1.5246(17) . ?
C13 C14 1.5248(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5077(14) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.3768(13) . ?
C19 C20 1.4316(13) . ?
C19 H19 0.9500 . ?
C21 C23 1.5178(16) . ?
C21 C22 1.5201(17) . ?
C21 C24 1.5242(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
O3 Li1 O2 124.76(10) . . ?
O3 Li1 O6 114.82(9) . . ?
O2 Li1 O6 118.94(9) . . ?
O3 Li1 O4 100.02(8) . . ?
O2 Li1 O4 91.05(8) . . ?
O6 Li1 O4 90.92(8) . . ?
O3 Li1 Co1 122.46(8) . 2_575 ?
O2 Li1 Co1 104.97(7) . 2_575 ?
O6 Li1 Co1 43.79(4) . 2_575 ?
O4 Li1 Co1 48.00(4) . 2_575 ?
O6 Co1 O2 179.37(3) 2_575 . ?
O6 Co1 O1 93.32(3) 2_575 . ?
O2 Co1 O1 87.23(3) . . ?
O6 Co1 O5 87.08(3) 2_575 2_575 ?
O2 Co1 O5 92.60(3) . 2_575 ?
O1 Co1 O5 92.95(3) . 2_575 ?
O6 Co1 O4 97.11(3) 2_575 . ?
O2 Co1 O4 82.37(3) . . ?
O1 Co1 O4 167.33(3) . . ?
O5 Co1 O4 94.72(3) 2_575 . ?
O6 Co1 O4 82.09(3) 2_575 2_575 ?
O2 Co1 O4 98.18(3) . 2_575 ?
O1 Co1 O4 92.95(3) . 2_575 ?
O5 Co1 O4 167.94(3) 2_575 2_575 ?
O4 Co1 O4 81.44(3) . 2_575 ?
O6 Co1 Li1 40.36(4) 2_575 2_575 ?
O2 Co1 Li1 139.81(4) . 2_575 ?
O1 Co1 Li1 100.29(4) . 2_575 ?
O5 Co1 Li1 125.90(4) 2_575 2_575 ?
O4 Co1 Li1 83.28(4) . 2_575 ?
O4 Co1 Li1 42.49(4) 2_575 2_575 ?
O6 Mg1 O2 179.37(3) 2_575 . ?
O6 Mg1 O1 93.32(3) 2_575 . ?
O2 Mg1 O1 87.23(3) . . ?
O6 Mg1 O5 87.08(3) 2_575 2_575 ?
O2 Mg1 O5 92.60(3) . 2_575 ?
O1 Mg1 O5 92.95(3) . 2_575 ?
O6 Mg1 O4 97.11(3) 2_575 . ?
O2 Mg1 O4 82.37(3) . . ?
O1 Mg1 O4 167.33(3) . . ?
O5 Mg1 O4 94.72(3) 2_575 . ?
O6 Mg1 O4 82.09(3) 2_575 2_575 ?
O2 Mg1 O4 98.18(3) . 2_575 ?
O1 Mg1 O4 92.95(3) . 2_575 ?
O5 Mg1 O4 167.94(3) 2_575 2_575 ?
O4 Mg1 O4 81.44(3) . 2_575 ?
O6 Mg1 Li1 40.36(4) 2_575 2_575 ?
O2 Mg1 Li1 139.81(4) . 2_575 ?
O1 Mg1 Li1 100.29(4) . 2_575 ?
O5 Mg1 Li1 125.90(4) 2_575 2_575 ?
O4 Mg1 Li1 83.28(4) . 2_575 ?
O4 Mg1 Li1 42.49(4) 2_575 2_575 ?
C4 O7 C5 121.55(8) . . ?
C4 O1 Co1 127.22(6) . . ?
C4 O1 Mg1 127.22(6) . . ?
C2 O2 Li1 138.26(8) . . ?
C2 O2 Co1 126.42(6) . . ?
Li1 O2 Co1 95.12(6) . . ?
C2 O2 Mg1 126.42(6) . . ?
Li1 O2 Mg1 95.12(6) . . ?
C10 O4 Li1 118.76(8) . . ?
C10 O4 Co1 125.82(6) . . ?
Li1 O4 Co1 89.46(6) . . ?
C10 O4 Mg1 125.82(6) . . ?
Li1 O4 Mg1 89.46(6) . . ?
C10 O4 Co1 124.54(6) . 2_575 ?
Li1 O4 Co1 89.52(6) . 2_575 ?
Co1 O4 Co1 98.56(3) . 2_575 ?
C12 O3 Li1 122.24(9) . . ?
C12 O8 C13 120.92(8) . . ?
C18 O6 Li1 136.47(8) . . ?
C18 O6 Co1 127.62(6) . 2_575 ?
Li1 O6 Co1 95.85(6) . 2_575 ?
C20 O5 Co1 127.38(6) . 2_575 ?
C20 O9 C21 121.17(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C3 125.14(9) . . ?
O2 C2 C1 115.01(8) . . ?
C3 C2 C1 119.84(9) . . ?
C2 C3 C4 123.43(9) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
O1 C4 O7 121.26(9) . . ?
O1 C4 C3 126.38(9) . . ?
O7 C4 C3 112.37(8) . . ?
O7 C5 C7 108.96(8) . . ?
O7 C5 C8 102.03(8) . . ?
C7 C5 C8 110.99(9) . . ?
O7 C5 C6 111.93(8) . . ?
C7 C5 C6 112.46(10) . . ?
C8 C5 C6 110.00(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C11 125.04(9) . . ?
O4 C10 C9 115.84(8) . . ?
C11 C10 C9 119.12(8) . . ?
C10 C11 C12 126.45(9) . . ?
C10 C11 H11 116.8 . . ?
C12 C11 H11 116.8 . . ?
O3 C12 O8 121.63(9) . . ?
O3 C12 C11 127.13(9) . . ?
O8 C12 C11 111.24(8) . . ?
O8 C13 C16 110.19(9) . . ?
O8 C13 C15 110.24(9) . . ?
C16 C13 C15 112.93(10) . . ?
O8 C13 C14 102.52(9) . . ?
C16 C13 C14 110.31(10) . . ?
C15 C13 C14 110.17(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 C19 125.44(8) . . ?
O6 C18 C17 114.73(8) . . ?
C19 C18 C17 119.83(9) . . ?
C18 C19 C20 123.48(9) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
O5 C20 O9 121.09(8) . . ?
O5 C20 C19 126.50(9) . . ?
O9 C20 C19 112.41(8) . . ?
O9 C21 C23 109.27(9) . . ?
O9 C21 C22 110.69(9) . . ?
C23 C21 C22 113.28(11) . . ?
O9 C21 C24 102.28(8) . . ?
C23 C21 C24 110.34(10) . . ?
C22 C21 C24 110.43(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.056

