# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 1584758'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H18 Li2 Mg N6 O10'
_chemical_formula_sum            'C16 H18 Li2 Mg N6 O10'
_chemical_formula_weight         492.55

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   14.7520(5)
_cell_length_b                   8.8836(4)
_cell_length_c                   16.4760(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2159.19(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1619
_cell_measurement_theta_min      2.5996
_cell_measurement_theta_max      29.1618

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            5478
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2339
_reflns_number_gt                1820
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_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)+(0.0430P)²+0.8000P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2339
_refine_ls_number_parameters     164
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.0000 0.49275(9) 0.2500 0.0159(2) Uani 1 2 d S T P . .
Li1 Li 0.1004(2) 0.5081(4) 0.56775(17) 0.0240(7) Uani 1 1 d . . . . .
O1 O 0.01570(8) 0.52871(14) 0.37228(7) 0.0194(3) Uani 1 1 d . . . . .
O2 O 0.11132(9) 0.61263(16) 0.46690(7) 0.0305(3) Uani 1 1 d . . . . .
O3 O 0.31750(9) 0.88903(17) 0.14118(7) 0.0348(4) Uani 1 1 d . . . . .
O4 O 0.39949(8) 0.83886(15) 0.25179(8) 0.0278(3) Uani 1 1 d . . . . .
O5 O 0.12434(10) 0.29148(16) 0.54208(8) 0.0337(4) Uani 1 1 d . . . . .
N1 N 0.10873(9) 0.66803(17) 0.25505(8) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.17243(10) 0.73142(18) 0.20851(9) 0.0212(3) Uani 1 1 d D . . . .
H2A H 0.1638(13) 0.738(2) 0.1550(6) 0.025 Uiso 1 1 d D U . . .
N3 N 0.10030(12) 0.0902(2) 0.45946(10) 0.0331(4) Uani 1 1 d . . . . .
C1 C 0.08677(11) 0.59858(19) 0.39569(10) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.14333(11) 0.6668(2) 0.33000(10) 0.0176(4) Uani 1 1 d . . . . .
C3 C 0.23029(11) 0.7287(2) 0.33027(11) 0.0224(4) Uani 1 1 d . . . . .
H3A H 0.2686 0.7407 0.3746 0.027 Uiso 1 1 calc R U . . .
C4 C 0.24727(12) 0.7682(2) 0.25116(10) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.32798(12) 0.8381(2) 0.21055(11) 0.0212(4) Uani 1 1 d . . . . .
C6 C 0.08945(14) 0.2315(2) 0.48182(12) 0.0295(5) Uani 1 1 d . . . . .
H6A H 0.0524 0.2914 0.4495 0.035 Uiso 1 1 calc R U . . .
C7 C 0.05974(18) 0.0348(3) 0.38436(14) 0.0499(6) Uani 1 1 d . . . . .
H7A H 0.0228 0.1123 0.3608 0.075 Uiso 1 1 calc R U . . .
H7B H 0.0229 -0.0517 0.3959 0.075 Uiso 1 1 calc R U . . .
H7C H 0.1068 0.0073 0.3470 0.075 Uiso 1 1 calc R U . . .
C8 C 0.15972(18) -0.0102(3) 0.50457(17) 0.0515(7) Uani 1 1 d . . . . .
H8A H 0.1717 0.0318 0.5572 0.077 Uiso 1 1 calc R U . . .
H8B H 0.2157 -0.0223 0.4756 0.077 Uiso 1 1 calc R U . . .
H8C H 0.1309 -0.1065 0.5107 0.077 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
Mg1 O4 2.0171(13) 6_556 ?
Mg1 O4 2.0171(13) 7_655 ?
Mg1 O1 2.0529(11) 4 ?
Mg1 O1 2.0529(11) . ?
Mg1 N1 2.2370(15) . ?
Mg1 N1 2.2371(15) 4 ?
Mg1 Li1 3.348(3) 8_565 ?
Mg1 Li1 3.348(3) 5_566 ?
Li1 O2 1.910(3) . ?
Li1 O3 1.941(3) 2_565 ?
Li1 O5 2.002(4) . ?
Li1 O1 2.004(3) 5_566 ?
Li1 Mg1 3.348(3) 5_566 ?
O1 C1 1.278(2) . ?
O1 Li1 2.004(3) 5_566 ?
O2 C1 1.234(2) . ?
O3 C5 1.239(2) . ?
O3 Li1 1.941(3) 2_564 ?
O4 C5 1.255(2) . ?
O4 Mg1 2.0171(13) 6_666 ?
O5 C6 1.239(2) . ?
N1 C2 1.336(2) . ?
N1 N2 1.3372(19) . ?
N2 C4 1.349(2) . ?
N2 H2A 0.892(9) . ?
N3 C6 1.318(3) . ?
N3 C8 1.455(3) . ?
N3 C7 1.460(3) . ?
C1 C2 1.495(2) . ?
C2 C3 1.396(2) . ?
C3 C4 1.373(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.500(2) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
O4 Mg1 O4 94.66(8) 6_556 7_655 ?
O4 Mg1 O1 90.47(5) 6_556 4 ?
O4 Mg1 O1 101.70(5) 7_655 4 ?
O4 Mg1 O1 101.70(5) 6_556 . ?
O4 Mg1 O1 90.47(5) 7_655 . ?
O1 Mg1 O1 162.10(8) 4 . ?
O4 Mg1 N1 178.04(6) 6_556 . ?
O4 Mg1 N1 86.80(6) 7_655 . ?
O1 Mg1 N1 90.52(5) 4 . ?
O1 Mg1 N1 76.96(5) . . ?
O4 Mg1 N1 86.79(6) 6_556 4 ?
O4 Mg1 N1 178.04(6) 7_655 4 ?
O1 Mg1 N1 76.95(5) 4 4 ?
O1 Mg1 N1 90.52(5) . 4 ?
N1 Mg1 N1 91.78(8) . 4 ?
O4 Mg1 Li1 108.10(7) 6_556 8_565 ?
O4 Mg1 Li1 71.73(6) 7_655 8_565 ?
O1 Mg1 Li1 33.92(6) 4 8_565 ?
O1 Mg1 Li1 146.15(6) . 8_565 ?
N1 Mg1 Li1 73.60(7) . 8_565 ?
N1 Mg1 Li1 106.58(6) 4 8_565 ?
O4 Mg1 Li1 71.73(6) 6_556 5_566 ?
O4 Mg1 Li1 108.10(7) 7_655 5_566 ?
O1 Mg1 Li1 146.15(6) 4 5_566 ?
O1 Mg1 Li1 33.92(6) . 5_566 ?
N1 Mg1 Li1 106.58(6) . 5_566 ?
N1 Mg1 Li1 73.60(7) 4 5_566 ?
Li1 Mg1 Li1 179.75(12) 8_565 5_566 ?
O2 Li1 O3 105.11(16) . 2_565 ?
O2 Li1 O5 105.59(15) . . ?
O3 Li1 O5 118.33(17) 2_565 . ?
O2 Li1 O1 125.46(17) . 5_566 ?
O3 Li1 O1 107.63(14) 2_565 5_566 ?
O5 Li1 O1 95.63(14) . 5_566 ?
O2 Li1 Mg1 144.93(15) . 5_566 ?
O3 Li1 Mg1 73.62(9) 2_565 5_566 ?
O5 Li1 Mg1 105.39(12) . 5_566 ?
O1 Li1 Mg1 34.86(6) 5_566 5_566 ?
C1 O1 Li1 129.16(14) . 5_566 ?
C1 O1 Mg1 117.67(10) . . ?
Li1 O1 Mg1 111.22(10) 5_566 . ?
C1 O2 Li1 138.84(16) . . ?
C5 O3 Li1 132.01(15) . 2_564 ?
C5 O4 Mg1 127.85(12) . 6_666 ?
C6 O5 Li1 120.64(16) . . ?
C2 N1 N2 105.37(13) . . ?
C2 N1 Mg1 107.61(10) . . ?
N2 N1 Mg1 140.86(11) . . ?
N1 N2 C4 112.24(14) . . ?
N1 N2 H2A 119.6(13) . . ?
C4 N2 H2A 128.0(13) . . ?
C6 N3 C8 120.96(19) . . ?
C6 N3 C7 120.53(19) . . ?
C8 N3 C7 118.26(19) . . ?
O2 C1 O1 125.23(16) . . ?
O2 C1 C2 118.91(15) . . ?
O1 C1 C2 115.86(14) . . ?
N1 C2 C3 110.54(15) . . ?
N1 C2 C1 117.33(14) . . ?
C3 C2 C1 132.10(15) . . ?
C4 C3 C2 105.38(15) . . ?
C4 C3 H3A 127.3 . . ?
C2 C3 H3A 127.3 . . ?
N2 C4 C3 106.47(15) . . ?
N2 C4 C5 121.16(15) . . ?
C3 C4 C5 132.37(16) . . ?
O3 C5 O4 127.06(17) . . ?
O3 C5 C4 117.62(16) . . ?
O4 C5 C4 115.32(15) . . ?
O5 C6 N3 125.68(19) . . ?
O5 C6 H6A 117.2 . . ?
N3 C6 H6A 117.2 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 C4 1.1(2) . . . . ?
Mg1 N1 N2 C4 -145.48(15) . . . . ?
Li1 O2 C1 O1 27.5(3) . . . . ?
Li1 O2 C1 C2 -152.3(2) . . . . ?
Li1 O1 C1 O2 26.8(3) 5_566 . . . ?
Mg1 O1 C1 O2 -170.67(15) . . . . ?
Li1 O1 C1 C2 -153.52(17) 5_566 . . . ?
Mg1 O1 C1 C2 9.1(2) . . . . ?
N2 N1 C2 C3 -0.7(2) . . . . ?
Mg1 N1 C2 C3 157.95(13) . . . . ?
N2 N1 C2 C1 -178.86(15) . . . . ?
Mg1 N1 C2 C1 -20.24(18) . . . . ?
O2 C1 C2 N1 -170.87(17) . . . . ?
O1 C1 C2 N1 9.4(2) . . . . ?
O2 C1 C2 C3 11.4(3) . . . . ?
O1 C1 C2 C3 -168.33(19) . . . . ?
N1 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C4 177.85(18) . . . . ?
N1 N2 C4 C3 -1.1(2) . . . . ?
N1 N2 C4 C5 178.82(16) . . . . ?
C2 C3 C4 N2 0.6(2) . . . . ?
C2 C3 C4 C5 -179.30(19) . . . . ?
Li1 O3 C5 O4 -1.5(3) 2_564 . . . ?
Li1 O3 C5 C4 178.12(18) 2_564 . . . ?
Mg1 O4 C5 O3 31.2(3) 6_666 . . . ?
Mg1 O4 C5 C4 -148.42(13) 6_666 . . . ?
N2 C4 C5 O3 14.5(3) . . . . ?
C3 C4 C5 O3 -165.6(2) . . . . ?
N2 C4 C5 O4 -165.87(17) . . . . ?
C3 C4 C5 O4 14.1(3) . . . . ?
Li1 O5 C6 N3 -179.76(18) . . . . ?
C8 N3 C6 O5 -2.3(3) . . . . ?
C7 N3 C6 O5 -176.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O5 0.892(9) 1.967(11) 2.8396(19) 165.4(18) 8_565

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.050

_shelxl_version_number           2013-2

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1584759'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H9 Co0.14 Li Mg0.36 N3 O5'
_chemical_formula_sum            'C8 H9 Co0.14 Li Mg0.36 N3 O5'
_chemical_formula_weight         251.21

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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   14.7495(19)
_cell_length_b                   8.8810(10)
_cell_length_c                   16.4433(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2153.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1312
_cell_measurement_theta_min      2.4723
_cell_measurement_theta_max      29.2348

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1033
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.353
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            9996
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.477
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2368
_reflns_number_gt                1528
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_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)+(0.0500P)²+1.5000P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2368
_refine_ls_number_parameters     165
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.49790(11) 0.2500 0.0194(3) Uani 0.285(5) 2 d S T P . .
Mg1 Mg 0.0000 0.49790(11) 0.2500 0.0194(3) Uani 0.715(5) 2 d S T P . .
Li1 Li 0.1004(4) 0.5088(6) 0.5681(3) 0.0312(12) Uani 1 1 d . . . . .
O1 O 0.01532(14) 0.5301(2) 0.37283(13) 0.0272(5) Uani 1 1 d . . . . .
O2 O 0.11150(16) 0.6128(3) 0.46746(14) 0.0384(6) Uani 1 1 d . . . . .
O3 O 0.31841(16) 0.8885(3) 0.14175(14) 0.0422(6) Uani 1 1 d . . . . .
O4 O 0.39949(14) 0.8395(2) 0.25279(14) 0.0340(6) Uani 1 1 d . . . . .
O5 O 0.12494(18) 0.2918(3) 0.54232(15) 0.0420(6) Uani 1 1 d . . . . .
N1 N 0.10918(17) 0.6670(3) 0.25561(15) 0.0247(6) Uani 1 1 d . . . . .
N2 N 0.17269(18) 0.7305(3) 0.20899(16) 0.0273(6) Uani 1 1 d D . . . .
H2A H 0.163(2) 0.739(3) 0.1556(7) 0.033 Uiso 1 1 d D U . . .
N3 N 0.1006(2) 0.0907(3) 0.45977(18) 0.0399(7) Uani 1 1 d . . . . .
C1 C 0.0867(2) 0.5985(3) 0.39619(19) 0.0250(7) Uani 1 1 d . . . . .
C2 C 0.1437(2) 0.6674(3) 0.33054(19) 0.0257(7) Uani 1 1 d . . . . .
C3 C 0.2301(2) 0.7282(3) 0.3304(2) 0.0305(8) Uani 1 1 d . . . . .
H3A H 0.2685 0.7396 0.3749 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2476(2) 0.7682(3) 0.25150(19) 0.0261(7) Uani 1 1 d . . . . .
C5 C 0.3285(2) 0.8377(3) 0.2113(2) 0.0276(7) Uani 1 1 d . . . . .
C6 C 0.0902(2) 0.2318(4) 0.4820(2) 0.0371(9) Uani 1 1 d . . . . .
H6A H 0.0533 0.2919 0.4495 0.045 Uiso 1 1 calc R U . . .
C7 C 0.0602(3) 0.0347(4) 0.3846(3) 0.0578(12) Uani 1 1 d . . . . .
H7A H 0.0216 0.1109 0.3618 0.087 Uiso 1 1 calc R U . . .
H7B H 0.0250 -0.0538 0.3961 0.087 Uiso 1 1 calc R U . . .
H7C H 0.1073 0.0102 0.3466 0.087 Uiso 1 1 calc R U . . .
C8 C 0.1602(3) -0.0100(4) 0.5049(3) 0.0590(12) Uani 1 1 d . . . . .
H8A H 0.1737 0.0335 0.5570 0.088 Uiso 1 1 calc R U . . .
H8B H 0.2154 -0.0245 0.4751 0.088 Uiso 1 1 calc R U . . .
H8C H 0.1306 -0.1052 0.5125 0.088 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
Co1 O4 2.044(2) 6_556 ?
Co1 O4 2.044(2) 7_655 ?
Co1 O1 2.052(2) 4 ?
Co1 O1 2.052(2) . ?
Co1 N1 2.204(2) 4 ?
Co1 N1 2.204(2) . ?
Li1 O2 1.902(6) . ?
Li1 O3 1.932(6) 2_565 ?
Li1 O1 1.994(6) 5_566 ?
Li1 O5 2.007(6) . ?
Li1 Mg1 3.338(5) 5_566 ?
O1 C1 1.275(3) . ?
O1 Li1 1.994(6) 5_566 ?
O2 C1 1.234(4) . ?
O3 C5 1.239(4) . ?
O3 Li1 1.932(6) 2_564 ?
O4 C5 1.249(4) . ?
O4 Mg1 2.044(2) 6_666 ?
O4 Co1 2.044(2) 6_666 ?
O5 C6 1.237(4) . ?
N1 C2 1.333(4) . ?
N1 N2 1.336(3) . ?
N2 C4 1.350(4) . ?
N2 H2A 0.892(10) . ?
N3 C6 1.314(4) . ?
N3 C8 1.456(5) . ?
N3 C7 1.459(5) . ?
C1 C2 1.499(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.370(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.498(4) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
O4 Co1 O4 93.02(13) 6_556 7_655 ?
O4 Co1 O1 89.65(9) 6_556 4 ?
O4 Co1 O1 101.40(9) 7_655 4 ?
O4 Co1 O1 101.40(9) 6_556 . ?
O4 Co1 O1 89.65(9) 7_655 . ?
O1 Co1 O1 164.00(12) 4 . ?
O4 Co1 N1 86.45(9) 6_556 4 ?
O4 Co1 N1 178.78(9) 7_655 4 ?
O1 Co1 N1 77.50(9) 4 4 ?
O1 Co1 N1 91.54(9) . 4 ?
O4 Co1 N1 178.78(9) 6_556 . ?
O4 Co1 N1 86.45(9) 7_655 . ?
O1 Co1 N1 91.54(9) 4 . ?
O1 Co1 N1 77.50(9) . . ?
N1 Co1 N1 94.09(14) 4 . ?
O2 Li1 O3 105.2(3) . 2_565 ?
O2 Li1 O1 125.6(3) . 5_566 ?
O3 Li1 O1 107.9(3) 2_565 5_566 ?
O2 Li1 O5 105.5(3) . . ?
O3 Li1 O5 118.3(3) 2_565 . ?
O1 Li1 O5 95.2(2) 5_566 . ?
O2 Li1 Mg1 145.7(3) . 5_566 ?
O3 Li1 Mg1 73.83(17) 2_565 5_566 ?
O1 Li1 Mg1 34.97(11) 5_566 5_566 ?
O5 Li1 Mg1 104.6(2) . 5_566 ?
C1 O1 Li1 130.0(2) . 5_566 ?
C1 O1 Co1 116.99(19) . . ?
Li1 O1 Co1 111.18(18) 5_566 . ?
C1 O2 Li1 138.6(3) . . ?
C5 O3 Li1 132.5(3) . 2_564 ?
C5 O4 Mg1 127.1(2) . 6_666 ?
C5 O4 Co1 127.1(2) . 6_666 ?
Mg1 O4 Co1 0.00(4) 6_666 6_666 ?
C6 O5 Li1 120.5(3) . . ?
C2 N1 N2 105.1(2) . . ?
C2 N1 Co1 108.64(19) . . ?
N2 N1 Co1 140.94(19) . . ?
N1 N2 C4 112.4(3) . . ?
N1 N2 H2A 119(2) . . ?
C4 N2 H2A 128(2) . . ?
C6 N3 C8 120.9(3) . . ?
C6 N3 C7 120.8(3) . . ?
C8 N3 C7 118.0(3) . . ?
O2 C1 O1 125.5(3) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 C2 116.2(3) . . ?
N1 C2 C3 110.6(3) . . ?
N1 C2 C1 116.7(3) . . ?
C3 C2 C1 132.6(3) . . ?
C4 C3 C2 106.0(3) . . ?
C4 C3 H3A 127.0 . . ?
C2 C3 H3A 127.0 . . ?
N2 C4 C3 105.8(3) . . ?
N2 C4 C5 121.8(3) . . ?
C3 C4 C5 132.4(3) . . ?
O3 C5 O4 126.9(3) . . ?
O3 C5 C4 117.5(3) . . ?
O4 C5 C4 115.6(3) . . ?
O5 C6 N3 125.8(3) . . ?
O5 C6 H6A 117.1 . . ?
N3 C6 H6A 117.1 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 C4 1.5(3) . . . . ?
Co1 N1 N2 C4 -147.7(3) . . . . ?
Li1 O2 C1 O1 27.9(6) . . . . ?
Li1 O2 C1 C2 -152.6(3) . . . . ?
Li1 O1 C1 O2 25.4(5) 5_566 . . . ?
Co1 O1 C1 O2 -171.6(2) . . . . ?
Li1 O1 C1 C2 -154.1(3) 5_566 . . . ?
Co1 O1 C1 C2 8.9(3) . . . . ?
N2 N1 C2 C3 -1.4(3) . . . . ?
Co1 N1 C2 C3 158.7(2) . . . . ?
N2 N1 C2 C1 -178.7(2) . . . . ?
Co1 N1 C2 C1 -18.6(3) . . . . ?
O2 C1 C2 N1 -171.5(3) . . . . ?
O1 C1 C2 N1 8.0(4) . . . . ?
O2 C1 C2 C3 11.9(5) . . . . ?
O1 C1 C2 C3 -168.5(3) . . . . ?
N1 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C3 C4 177.6(3) . . . . ?
N1 N2 C4 C3 -0.9(4) . . . . ?
N1 N2 C4 C5 178.5(3) . . . . ?
C2 C3 C4 N2 0.0(3) . . . . ?
C2 C3 C4 C5 -179.3(3) . . . . ?
Li1 O3 C5 O4 -1.1(6) 2_564 . . . ?
Li1 O3 C5 C4 178.0(3) 2_564 . . . ?
Mg1 O4 C5 O3 30.9(5) 6_666 . . . ?
Co1 O4 C5 O3 30.9(5) 6_666 . . . ?
Mg1 O4 C5 C4 -148.2(2) 6_666 . . . ?
Co1 O4 C5 C4 -148.2(2) 6_666 . . . ?
N2 C4 C5 O3 14.7(4) . . . . ?
C3 C4 C5 O3 -166.0(3) . . . . ?
N2 C4 C5 O4 -166.1(3) . . . . ?
C3 C4 C5 O4 13.2(5) . . . . ?
Li1 O5 C6 N3 -179.2(3) . . . . ?
C8 N3 C6 O5 -2.7(6) . . . . ?
C7 N3 C6 O5 -176.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O5 0.892(10) 1.966(13) 2.837(4) 165(3) 8_565

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-2

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1584760'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H9 Co0.29 Li Mg0.21 N3 O5'
_chemical_formula_sum            'C8 H9 Co0.29 Li Mg0.21 N3 O5'
_chemical_formula_weight         256.23

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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   14.7194(7)
_cell_length_b                   8.8624(4)
_cell_length_c                   16.4634(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2147.64(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1979
_cell_measurement_theta_min      2.7630
_cell_measurement_theta_max      24.8120

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1050
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.562
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            17451
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.474
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2374
_reflns_number_gt                1535
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_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)+(0.0260P)²+0.9000P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2374
_refine_ls_number_parameters     165
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.49988(7) 0.2500 0.0136(2) Uani 0.575(4) 2 d S T P . .
Mg1 Mg 0.0000 0.49988(7) 0.2500 0.0136(2) Uani 0.425(4) 2 d S T P . .
Li1 Li 0.1014(3) 0.5091(5) 0.5686(3) 0.0241(10) Uani 1 1 d . . . . .
O1 O 0.01487(12) 0.53092(18) 0.37326(10) 0.0208(5) Uani 1 1 d . . . . .
O2 O 0.11161(14) 0.6122(2) 0.46782(11) 0.0309(5) Uani 1 1 d . . . . .
O3 O 0.31845(14) 0.8891(2) 0.14236(12) 0.0350(5) Uani 1 1 d . . . . .
O4 O 0.39948(12) 0.83988(19) 0.25401(12) 0.0280(5) Uani 1 1 d . . . . .
O5 O 0.12589(15) 0.2922(2) 0.54275(12) 0.0347(6) Uani 1 1 d . . . . .
N1 N 0.10920(15) 0.6659(2) 0.25589(13) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.17318(17) 0.7299(2) 0.20937(13) 0.0223(5) Uani 1 1 d D . . . .
H2A H 0.160(2) 0.744(3) 0.1572(7) 0.027 Uiso 1 1 d D U . . .
N3 N 0.10046(18) 0.0909(3) 0.46012(15) 0.0337(7) Uani 1 1 d . . . . .
C1 C 0.08702(19) 0.5986(3) 0.39639(16) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.14348(18) 0.6669(3) 0.33095(15) 0.0174(6) Uani 1 1 d . . . . .
C3 C 0.23040(19) 0.7287(3) 0.33117(17) 0.0234(7) Uani 1 1 d . . . . .
H3A H 0.2687 0.7409 0.3756 0.028 Uiso 1 1 calc R U . . .
C4 C 0.24776(19) 0.7677(3) 0.25199(16) 0.0199(6) Uani 1 1 d . . . . .
C5 C 0.3287(2) 0.8380(3) 0.21191(17) 0.0223(6) Uani 1 1 d . . . . .
C6 C 0.0906(2) 0.2325(3) 0.48248(18) 0.0301(7) Uani 1 1 d . . . . .
H6A H 0.0538 0.2931 0.4502 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0604(3) 0.0355(4) 0.3851(2) 0.0517(10) Uani 1 1 d . . . . .
H7A H 0.0241 0.1135 0.3610 0.077 Uiso 1 1 calc R U . . .
H7B H 0.0229 -0.0505 0.3966 0.077 Uiso 1 1 calc R U . . .
H7C H 0.1078 0.0068 0.3481 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1598(2) -0.0100(3) 0.5056(2) 0.0510(9) Uani 1 1 d . . . . .
H8A H 0.1689 0.0295 0.5593 0.077 Uiso 1 1 calc R U . . .
H8B H 0.2173 -0.0179 0.4784 0.077 Uiso 1 1 calc R U . . .
H8C H 0.1323 -0.1080 0.5091 0.077 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
Co1 O4 2.0504(18) 6_556 ?
Co1 O4 2.0504(18) 7_655 ?
Co1 O1 2.0595(17) 4 ?
Co1 O1 2.0596(17) . ?
Co1 N1 2.182(2) 4 ?
Co1 N1 2.182(2) . ?
Li1 O2 1.901(5) . ?
Li1 O3 1.918(5) 2_565 ?
Li1 O1 1.993(5) 5_566 ?
Li1 O5 2.001(5) . ?
Li1 Mg1 3.339(4) 5_566 ?
O1 C1 1.278(3) . ?
O1 Li1 1.993(5) 5_566 ?
O2 C1 1.236(3) . ?
O3 C5 1.241(3) . ?
O3 Li1 1.918(5) 2_564 ?
O4 C5 1.251(3) . ?
O4 Mg1 2.0504(17) 6_666 ?
O4 Co1 2.0504(17) 6_666 ?
O5 C6 1.239(3) . ?
N1 C2 1.335(3) . ?
N1 N2 1.340(3) . ?
N2 C4 1.345(3) . ?
N2 H2A 0.888(10) . ?
N3 C6 1.316(3) . ?
N3 C7 1.454(4) . ?
N3 C8 1.457(4) . ?
C1 C2 1.489(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.373(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.498(4) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
O4 Co1 O4 92.49(10) 6_556 7_655 ?
O4 Co1 O1 89.08(7) 6_556 4 ?
O4 Co1 O1 101.58(7) 7_655 4 ?
O4 Co1 O1 101.58(7) 6_556 . ?
O4 Co1 O1 89.08(7) 7_655 . ?
O1 Co1 O1 164.65(9) 4 . ?
O4 Co1 N1 86.19(7) 6_556 4 ?
O4 Co1 N1 178.52(8) 7_655 4 ?
O1 Co1 N1 77.75(7) 4 4 ?
O1 Co1 N1 91.83(7) . 4 ?
O4 Co1 N1 178.52(8) 6_556 . ?
O4 Co1 N1 86.19(7) 7_655 . ?
O1 Co1 N1 91.83(8) 4 . ?
O1 Co1 N1 77.75(7) . . ?
N1 Co1 N1 95.14(11) 4 . ?
O2 Li1 O3 106.1(2) . 2_565 ?
O2 Li1 O1 124.9(3) . 5_566 ?
O3 Li1 O1 107.9(2) 2_565 5_566 ?
O2 Li1 O5 105.2(2) . . ?
O3 Li1 O5 118.4(3) 2_565 . ?
O1 Li1 O5 94.9(2) 5_566 . ?
O2 Li1 Mg1 145.8(2) . 5_566 ?
O3 Li1 Mg1 73.75(14) 2_565 5_566 ?
O1 Li1 Mg1 35.16(9) 5_566 5_566 ?
O5 Li1 Mg1 104.36(17) . 5_566 ?
C1 O1 Li1 130.9(2) . 5_566 ?
C1 O1 Co1 116.40(16) . . ?
Li1 O1 Co1 110.97(15) 5_566 . ?
C1 O2 Li1 139.5(2) . . ?
C5 O3 Li1 132.9(2) . 2_564 ?
C5 O4 Mg1 126.30(17) . 6_666 ?
C5 O4 Co1 126.30(17) . 6_666 ?
Mg1 O4 Co1 0.00(2) 6_666 6_666 ?
C6 O5 Li1 120.4(2) . . ?
C2 N1 N2 105.1(2) . . ?
C2 N1 Co1 108.91(16) . . ?
N2 N1 Co1 141.07(17) . . ?
N1 N2 C4 112.4(2) . . ?
N1 N2 H2A 117.4(19) . . ?
C4 N2 H2A 130.2(19) . . ?
C6 N3 C7 121.0(3) . . ?
C6 N3 C8 120.5(3) . . ?
C7 N3 C8 118.2(2) . . ?
O2 C1 O1 124.9(3) . . ?
O2 C1 C2 119.0(2) . . ?
O1 C1 C2 116.0(2) . . ?
N1 C2 C3 110.7(2) . . ?
N1 C2 C1 117.1(2) . . ?
C3 C2 C1 132.1(3) . . ?
C4 C3 C2 105.5(2) . . ?
C4 C3 H3A 127.2 . . ?
C2 C3 H3A 127.2 . . ?
N2 C4 C3 106.3(2) . . ?
N2 C4 C5 121.5(2) . . ?
C3 C4 C5 132.2(3) . . ?
O3 C5 O4 127.4(3) . . ?
O3 C5 C4 117.5(3) . . ?
O4 C5 C4 115.1(2) . . ?
O5 C6 N3 125.8(3) . . ?
O5 C6 H6A 117.1 . . ?
N3 C6 H6A 117.1 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 C4 1.7(3) . . . . ?
Co1 N1 N2 C4 -148.7(2) . . . . ?
Li1 O2 C1 O1 28.7(5) . . . . ?
Li1 O2 C1 C2 -152.2(3) . . . . ?
Li1 O1 C1 O2 24.9(4) 5_566 . . . ?
Co1 O1 C1 O2 -171.7(2) . . . . ?
Li1 O1 C1 C2 -154.2(2) 5_566 . . . ?
Co1 O1 C1 C2 9.2(3) . . . . ?
N2 N1 C2 C3 -1.4(3) . . . . ?
Co1 N1 C2 C3 159.37(17) . . . . ?
N2 N1 C2 C1 -178.7(2) . . . . ?
Co1 N1 C2 C1 -17.9(3) . . . . ?
O2 C1 C2 N1 -172.0(2) . . . . ?
O1 C1 C2 N1 7.1(3) . . . . ?
O2 C1 C2 C3 11.4(4) . . . . ?
O1 C1 C2 C3 -169.5(3) . . . . ?
N1 C2 C3 C4 0.7(3) . . . . ?
C1 C2 C3 C4 177.4(3) . . . . ?
N1 N2 C4 C3 -1.2(3) . . . . ?
N1 N2 C4 C5 178.7(2) . . . . ?
C2 C3 C4 N2 0.3(3) . . . . ?
C2 C3 C4 C5 -179.7(3) . . . . ?
Li1 O3 C5 O4 -0.4(5) 2_564 . . . ?
Li1 O3 C5 C4 178.4(3) 2_564 . . . ?
Mg1 O4 C5 O3 30.0(4) 6_666 . . . ?
Co1 O4 C5 O3 30.0(4) 6_666 . . . ?
Mg1 O4 C5 C4 -148.89(17) 6_666 . . . ?
Co1 O4 C5 C4 -148.89(17) 6_666 . . . ?
N2 C4 C5 O3 14.7(4) . . . . ?
C3 C4 C5 O3 -165.3(3) . . . . ?
N2 C4 C5 O4 -166.3(2) . . . . ?
C3 C4 C5 O4 13.7(4) . . . . ?
Li1 O5 C6 N3 -178.9(3) . . . . ?
C7 N3 C6 O5 -176.0(3) . . . . ?
C8 N3 C6 O5 -2.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O5 0.888(10) 1.978(12) 2.837(3) 162(2) 8_565

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-2

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1584761'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H18 Co Li2 N6 O10'
_chemical_formula_sum            'C16 H18 Co Li2 N6 O10'
_chemical_formula_weight         527.17

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   14.7458(4)
_cell_length_b                   8.8756(3)
_cell_length_c                   16.4841(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2157.40(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2167
_cell_measurement_theta_min      2.8290
_cell_measurement_theta_max      28.5150

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.863
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.;
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            6760
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.471
_diffrn_reflns_theta_max         27.095
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2349
_reflns_number_gt                1882
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_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)+(0.0430P)²+0.7560P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2349
_refine_ls_number_parameters     164
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.50149(4) 0.2500 0.01496(12) Uani 1 2 d S T P . .
Li1 Li 0.1012(2) 0.5089(4) 0.5690(2) 0.0244(7) Uani 1 1 d . . . . .
O1 O 0.01493(9) 0.53182(15) 0.37383(8) 0.0211(3) Uani 1 1 d . . . . .
O2 O 0.11182(10) 0.61254(17) 0.46809(8) 0.0312(4) Uani 1 1 d . . . . .
O3 O 0.31922(10) 0.88885(18) 0.14317(9) 0.0344(4) Uani 1 1 d . . . . .
O4 O 0.39967(9) 0.84048(16) 0.25530(9) 0.0272(3) Uani 1 1 d . . . . .
O5 O 0.12638(11) 0.29206(17) 0.54294(9) 0.0341(4) Uani 1 1 d . . . . .
N1 N 0.10960(10) 0.66548(18) 0.25641(9) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.17358(10) 0.72878(19) 0.20973(10) 0.0218(4) Uani 1 1 d D . . . .
H2A H 0.1659(14) 0.737(2) 0.1570(6) 0.026 Uiso 1 1 d D U . . .
N3 N 0.10075(13) 0.0913(2) 0.46084(12) 0.0332(4) Uani 1 1 d . . . . .
C1 C 0.08706(12) 0.5993(2) 0.39702(11) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.14378(12) 0.6667(2) 0.33129(11) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.23052(13) 0.7296(2) 0.33177(12) 0.0230(4) Uani 1 1 d . . . . .
H3A H 0.2684 0.7431 0.3763 0.028 Uiso 1 1 calc R U . . .
C4 C 0.24797(12) 0.7673(2) 0.25242(11) 0.0199(4) Uani 1 1 d . . . . .
C5 C 0.32913(13) 0.8382(2) 0.21280(12) 0.0223(4) Uani 1 1 d . . . . .
C6 C 0.09136(15) 0.2328(3) 0.48285(13) 0.0305(5) Uani 1 1 d . . . . .
H6A H 0.0551 0.2936 0.4503 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0611(2) 0.0361(3) 0.38529(17) 0.0493(7) Uani 1 1 d . . . . .
H7A H 0.0250 0.1141 0.3612 0.074 Uiso 1 1 calc R U . . .
H7B H 0.0237 -0.0499 0.3965 0.074 Uiso 1 1 calc R U . . .
H7C H 0.1087 0.0078 0.3486 0.074 Uiso 1 1 calc R U . . .
C8 C 0.1602(2) -0.0095(3) 0.50575(18) 0.0520(8) Uani 1 1 d . . . . .
H8A H 0.1681 0.0280 0.5599 0.078 Uiso 1 1 calc R U . . .
H8B H 0.2180 -0.0148 0.4792 0.078 Uiso 1 1 calc R U . . .
H8C H 0.1337 -0.1082 0.5078 0.078 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
Co1 O4 2.0588(13) 6_556 ?
Co1 O4 2.0588(13) 7_655 ?
Co1 O1 2.0707(14) . ?
Co1 O1 2.0707(14) 4 ?
Co1 N1 2.1776(15) . ?
Co1 N1 2.1776(15) 4 ?
Li1 O2 1.907(4) . ?
Li1 O3 1.922(4) 2_565 ?
Li1 O1 1.988(4) 5_566 ?
Li1 O5 2.007(4) . ?
O1 C1 1.279(2) . ?
O1 Li1 1.988(4) 5_566 ?
O2 C1 1.233(2) . ?
O3 C5 1.241(2) . ?
O3 Li1 1.922(4) 2_564 ?
O4 C5 1.254(2) . ?
O4 Co1 2.0587(13) 6_666 ?
O5 C6 1.235(3) . ?
N1 C2 1.333(2) . ?
N1 N2 1.341(2) . ?
N2 C4 1.347(2) . ?
N2 H2A 0.880(9) . ?
N3 C6 1.314(3) . ?
N3 C8 1.455(3) . ?
N3 C7 1.460(3) . ?
C1 C2 1.494(2) . ?
C2 C3 1.396(3) . ?
C3 C4 1.375(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.501(2) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
O4 Co1 O4 92.08(8) 6_556 7_655 ?
O4 Co1 O1 102.04(5) 6_556 . ?
O4 Co1 O1 88.40(5) 7_655 . ?
O4 Co1 O1 88.40(5) 6_556 4 ?
O4 Co1 O1 102.04(5) 7_655 4 ?
O1 Co1 O1 165.06(8) . 4 ?
O4 Co1 N1 177.97(5) 6_556 . ?
O4 Co1 N1 85.90(7) 7_655 . ?
O1 Co1 N1 77.66(5) . . ?
O1 Co1 N1 92.28(5) 4 . ?
O4 Co1 N1 85.90(7) 6_556 4 ?
O4 Co1 N1 177.97(5) 7_655 4 ?
O1 Co1 N1 92.28(5) . 4 ?
O1 Co1 N1 77.66(5) 4 4 ?
N1 Co1 N1 96.11(9) . 4 ?
O2 Li1 O3 106.10(17) . 2_565 ?
O2 Li1 O1 124.88(19) . 5_566 ?
O3 Li1 O1 108.07(17) 2_565 5_566 ?
O2 Li1 O5 105.11(17) . . ?
O3 Li1 O5 118.43(19) 2_565 . ?
O1 Li1 O5 94.94(15) 5_566 . ?
C1 O1 Li1 131.29(16) . 5_566 ?
C1 O1 Co1 116.35(12) . . ?
Li1 O1 Co1 110.61(11) 5_566 . ?
C1 O2 Li1 139.35(17) . . ?
C5 O3 Li1 133.42(17) . 2_564 ?
C5 O4 Co1 125.69(13) . 6_666 ?
C6 O5 Li1 120.22(18) . . ?
C2 N1 N2 105.19(14) . . ?
C2 N1 Co1 109.32(12) . . ?
N2 N1 Co1 140.76(12) . . ?
N1 N2 C4 112.30(15) . . ?
N1 N2 H2A 120.7(14) . . ?
C4 N2 H2A 126.9(14) . . ?
C6 N3 C8 120.7(2) . . ?
C6 N3 C7 120.9(2) . . ?
C8 N3 C7 117.9(2) . . ?
O2 C1 O1 125.10(18) . . ?
O2 C1 C2 119.03(16) . . ?
O1 C1 C2 115.87(16) . . ?
N1 C2 C3 110.78(16) . . ?
N1 C2 C1 117.17(16) . . ?
C3 C2 C1 132.01(17) . . ?
C4 C3 C2 105.29(17) . . ?
C4 C3 H3A 127.4 . . ?
C2 C3 H3A 127.4 . . ?
N2 C4 C3 106.42(15) . . ?
N2 C4 C5 121.87(16) . . ?
C3 C4 C5 131.70(17) . . ?
O3 C5 O4 127.46(18) . . ?
O3 C5 C4 117.40(17) . . ?
O4 C5 C4 115.14(17) . . ?
O5 C6 N3 125.8(2) . . ?
O5 C6 H6A 117.1 . . ?
N3 C6 H6A 117.1 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 C4 1.2(2) . . . . ?
Co1 N1 N2 C4 -149.71(16) . . . . ?
Li1 O2 C1 O1 28.3(4) . . . . ?
Li1 O2 C1 C2 -152.1(2) . . . . ?
Li1 O1 C1 O2 24.9(3) 5_566 . . . ?
Co1 O1 C1 O2 -171.72(16) . . . . ?
Li1 O1 C1 C2 -154.69(18) 5_566 . . . ?
Co1 O1 C1 C2 8.6(2) . . . . ?
N2 N1 C2 C3 -0.7(2) . . . . ?
Co1 N1 C2 C3 160.27(13) . . . . ?
N2 N1 C2 C1 -178.86(16) . . . . ?
Co1 N1 C2 C1 -17.8(2) . . . . ?
O2 C1 C2 N1 -172.35(18) . . . . ?
O1 C1 C2 N1 7.3(3) . . . . ?
O2 C1 C2 C3 10.0(3) . . . . ?
O1 C1 C2 C3 -170.33(19) . . . . ?
N1 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C4 177.75(19) . . . . ?
N1 N2 C4 C3 -1.3(2) . . . . ?
N1 N2 C4 C5 179.15(17) . . . . ?
C2 C3 C4 N2 0.7(2) . . . . ?
C2 C3 C4 C5 -179.74(19) . . . . ?
Li1 O3 C5 O4 -0.6(4) 2_564 . . . ?
Li1 O3 C5 C4 178.51(19) 2_564 . . . ?
Co1 O4 C5 O3 29.5(3) 6_666 . . . ?
Co1 O4 C5 C4 -149.60(13) 6_666 . . . ?
N2 C4 C5 O3 14.6(3) . . . . ?
C3 C4 C5 O3 -164.9(2) . . . . ?
N2 C4 C5 O4 -166.21(18) . . . . ?
C3 C4 C5 O4 14.3(3) . . . . ?
Li1 O5 C6 N3 -178.1(2) . . . . ?
C8 N3 C6 O5 -3.4(4) . . . . ?
C7 N3 C6 O5 -175.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O5 0.880(9) 1.984(11) 2.842(2) 164(2) 8_565

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 'solvothermal methods'
_exptl_crystal_preparation       'Magnetic properties'
