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

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

data_15c
_database_code_depnum_ccdc_archive 'CCDC 1427011'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H8 Cl N S'
_chemical_formula_sum            'C11 H8 Cl N S'
_chemical_formula_weight         221.69
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   9.0933(3)
_cell_length_b                   11.0308(4)
_cell_length_c                   10.0368(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.6760(10)
_cell_angle_gamma                90
_cell_volume                     1003.40(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4991
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.36
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             456
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.912

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0269
_diffrn_reflns_av_uneti/neti     0.0211
_diffrn_reflns_number            11266
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.445
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             2298
_reflns_number_gt                2067
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+0.4632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2298
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.045

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.47608(4) 0.03002(3) 0.74762(4) 0.03037(11) Uani 1 1 d . . .
C1 C 0.38505(14) 0.13227(12) 0.84550(13) 0.0217(3) Uani 1 1 d . . .
N2 N 0.31423(14) 0.08374(10) 0.94104(12) 0.0276(3) Uani 1 1 d . . .
C3 C 0.24192(19) 0.15964(13) 1.01697(15) 0.0308(3) Uani 1 1 d . . .
H3 H 0.1895 0.1265 1.0865 0.037 Uiso 1 1 calc R U .
C4 C 0.24008(17) 0.28360(13) 0.99891(14) 0.0261(3) Uani 1 1 d . . .
H4 H 0.1877 0.3346 1.0548 0.031 Uiso 1 1 calc R U .
C5 C 0.31622(15) 0.33198(12) 0.89755(14) 0.0232(3) Uani 1 1 d . . .
H5 H 0.3170 0.4172 0.8836 0.028 Uiso 1 1 calc R U .
C6 C 0.39169(14) 0.25596(12) 0.81611(13) 0.0205(3) Uani 1 1 d . . .
S1 S 0.49279(4) 0.30462(3) 0.68320(4) 0.02796(11) Uani 1 1 d . . .
C11 C 0.44026(15) 0.45981(12) 0.66754(14) 0.0231(3) Uani 1 1 d . . .
C12 C 0.53297(16) 0.54971(13) 0.72341(15) 0.0264(3) Uani 1 1 d . . .
H12 H 0.6226 0.5284 0.7731 0.032 Uiso 1 1 calc R U .
C13 C 0.49409(17) 0.67068(13) 0.70628(16) 0.0298(3) Uani 1 1 d . . .
H13 H 0.5574 0.7324 0.7440 0.036 Uiso 1 1 calc R U .
C14 C 0.36336(18) 0.70162(13) 0.63439(15) 0.0300(3) Uani 1 1 d . . .
H14 H 0.3369 0.7845 0.6233 0.036 Uiso 1 1 calc R U .
C15 C 0.27099(17) 0.61231(15) 0.57854(15) 0.0320(3) Uani 1 1 d . . .
H15 H 0.1813 0.6339 0.5291 0.038 Uiso 1 1 calc R U .
C16 C 0.30928(16) 0.49123(14) 0.59480(15) 0.0286(3) Uani 1 1 d . . .
H16 H 0.2460 0.4299 0.5562 0.034 Uiso 1 1 calc R U .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cl1 C1 1.7479(14) . ?
C1 N2 1.3120(18) . ?
C1 C6 1.3982(18) . ?
N2 C3 1.3401(19) . ?
C3 C4 1.379(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3907(19) . ?
C5 H5 0.9500 . ?
C6 S1 1.7643(14) . ?
S1 C11 1.7808(14) . ?
C11 C12 1.390(2) . ?
C11 C16 1.389(2) . ?
C12 C13 1.388(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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
N2 C1 C6 125.77(12) . . ?
N2 C1 Cl1 115.51(10) . . ?
C6 C1 Cl1 118.72(10) . . ?
C1 N2 C3 116.97(12) . . ?
N2 C3 C4 123.08(14) . . ?
N2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 118.53(13) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120.01(12) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 115.63(12) . . ?
C5 C6 S1 125.00(10) . . ?
C1 C6 S1 119.38(10) . . ?
C6 S1 C11 101.92(6) . . ?
C12 C11 C16 119.99(13) . . ?
C12 C11 S1 120.05(11) . . ?
C16 C11 S1 119.90(11) . . ?
C13 C12 C11 119.75(14) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.12(14) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.25(14) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.00(14) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 119.90(14) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?

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
C6 C1 N2 C3 0.0(2) . . . . ?
Cl1 C1 N2 C3 -179.29(11) . . . . ?
C1 N2 C3 C4 -0.3(2) . . . . ?
N2 C3 C4 C5 0.1(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C1 -0.57(19) . . . . ?
C4 C5 C6 S1 179.84(11) . . . . ?
N2 C1 C6 C5 0.4(2) . . . . ?
Cl1 C1 C6 C5 179.70(10) . . . . ?
N2 C1 C6 S1 -179.99(11) . . . . ?
Cl1 C1 C6 S1 -0.69(15) . . . . ?
C5 C6 S1 C11 -10.53(14) . . . . ?
C1 C6 S1 C11 169.89(11) . . . . ?
C6 S1 C11 C12 99.85(12) . . . . ?
C6 S1 C11 C16 -82.76(12) . . . . ?
C16 C11 C12 C13 0.1(2) . . . . ?
S1 C11 C12 C13 177.44(12) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C14 C15 C16 C11 0.2(2) . . . . ?
C12 C11 C16 C15 -0.3(2) . . . . ?
S1 C11 C16 C15 -177.67(11) . . . . ?
####################################################################### 
# 
# 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_16c
_database_code_depnum_ccdc_archive 'CCDC 1427012'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

_audit_creation_date             2015-07-15T17:17:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H7 Cl2 N S'
_chemical_formula_sum            'C11 H7 Cl2 N S'
_chemical_formula_weight         256.14
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.4916(7)
_cell_length_b                   8.4263(9)
_cell_length_c                   8.7496(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.708(4)
_cell_angle_gamma                90
_cell_volume                     551.18(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5298
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.53
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             260
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  0.862


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_number            5532
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.23
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.976
_reflns_number_total             2275
_reflns_number_gt                2187
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2015)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.0670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2275
_refine_ls_number_parameters     136
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.033

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.85888(6) 0.76403(7) 0.71809(7) 0.05598(17) Uani 1 1 d . . .
Cl2 Cl 0.79150(10) 0.98793(12) 0.43471(8) 0.0772(2) Uani 1 1 d . . .
S1 S 0.56728(7) 0.71676(7) 0.94782(7) 0.05423(17) Uani 1 1 d . . .
C1 C 0.6568(3) 0.8579(2) 0.6849(2) 0.0385(4) Uani 1 1 d . . .
C2 C 0.6237(3) 0.9555(3) 0.5585(2) 0.0456(5) Uani 1 1 d . . .
N3 N 0.4709(3) 1.0272(3) 0.5228(2) 0.0569(5) Uani 1 1 d . . .
C4 C 0.3411(3) 1.0044(3) 0.6185(3) 0.0528(5) Uani 1 1 d . . .
H4 H 0.2313 1.0531 0.5951 0.063 Uiso 1 1 calc R . .
C5 C 0.3594(3) 0.9133(3) 0.7495(2) 0.0439(4) Uani 1 1 d . . .
H5 H 0.265 0.9035 0.8129 0.053 Uiso 1 1 calc R . .
C6 C 0.5209(2) 0.8364(2) 0.7855(2) 0.0375(4) Uani 1 1 d . . .
C7 C 0.3609(3) 0.7154(3) 1.0368(2) 0.0424(4) Uani 1 1 d . . .
C8 C 0.3430(3) 0.8052(3) 1.1670(3) 0.0524(5) Uani 1 1 d . . .
H8 H 0.4372 0.868 1.2065 0.063 Uiso 1 1 calc R . .
C9 C 0.1813(4) 0.8006(4) 1.2387(3) 0.0637(6) Uani 1 1 d . . .
H9 H 0.1672 0.8614 1.3258 0.076 Uiso 1 1 calc R . .
C10 C 0.0444(3) 0.7072(4) 1.1812(3) 0.0618(6) Uani 1 1 d . . .
H10 H -0.0632 0.7059 1.2286 0.074 Uiso 1 1 calc R . .
C11 C 0.0640(3) 0.6152(3) 1.0541(3) 0.0557(6) Uani 1 1 d . . .
H11 H -0.0294 0.5504 1.0167 0.067 Uiso 1 1 calc R . .
C12 C 0.2214(3) 0.6185(3) 0.9819(2) 0.0499(5) Uani 1 1 d . . .
H12 H 0.2345 0.5555 0.8961 0.06 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cl1 C1 1.7161(19) . ?
Cl2 C2 1.733(2) . ?
S1 C6 1.758(2) . ?
S1 C7 1.776(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.400(3) . ?
C2 N3 1.314(3) . ?
N3 C4 1.337(3) . ?
C4 C5 1.379(3) . ?
C4 H4 0.93 . ?
C5 C6 1.391(3) . ?
C5 H5 0.93 . ?
C7 C8 1.382(3) . ?
C7 C12 1.387(3) . ?
C8 C9 1.401(4) . ?
C8 H8 0.93 . ?
C9 C10 1.362(4) . ?
C9 H9 0.93 . ?
C10 C11 1.372(4) . ?
C10 H10 0.93 . ?
C11 C12 1.373(3) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?


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
C6 S1 C7 103.05(9) . . ?
C2 C1 C6 118.58(17) . . ?
C2 C1 Cl1 121.19(16) . . ?
C6 C1 Cl1 120.22(15) . . ?
N3 C2 C1 124.70(19) . . ?
N3 C2 Cl2 115.81(16) . . ?
C1 C2 Cl2 119.49(16) . . ?
C2 N3 C4 116.3(2) . . ?
N3 C4 C5 124.3(2) . . ?
N3 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
C4 C5 C6 119.09(19) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 117.03(18) . . ?
C5 C6 S1 125.03(15) . . ?
C1 C6 S1 117.94(14) . . ?
C8 C7 C12 119.8(2) . . ?
C8 C7 S1 119.42(17) . . ?
C12 C7 S1 120.68(17) . . ?
C7 C8 C9 119.1(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120 . . ?
C12 C11 H11 120 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?


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
C6 C1 C2 N3 -1.9(3) . . . . ?
Cl1 C1 C2 N3 177.71(19) . . . . ?
C6 C1 C2 Cl2 178.44(15) . . . . ?
Cl1 C1 C2 Cl2 -1.9(3) . . . . ?
C1 C2 N3 C4 1.0(4) . . . . ?
Cl2 C2 N3 C4 -179.3(2) . . . . ?
C2 N3 C4 C5 0.6(4) . . . . ?
N3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 S1 179.75(19) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
Cl1 C1 C6 C5 -178.54(15) . . . . ?
C2 C1 C6 S1 -178.33(16) . . . . ?
Cl1 C1 C6 S1 2.0(2) . . . . ?
C7 S1 C6 C5 2.9(2) . . . . ?
C7 S1 C6 C1 -177.76(15) . . . . ?
C6 S1 C7 C8 -104.76(19) . . . . ?
C6 S1 C7 C12 78.86(18) . . . . ?
C12 C7 C8 C9 -2.0(3) . . . . ?
S1 C7 C8 C9 -178.5(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C8 C7 C12 C11 1.9(3) . . . . ?
S1 C7 C12 C11 178.25(18) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR 16c                                                #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_aw1416
_database_code_depnum_ccdc_archive 'CCDC 1429483'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H88 Cu2 Li4 N6 O2 S2'
_chemical_formula_sum            'C46 H88 Cu2 Li4 N6 O2 S2'
_chemical_formula_weight         976.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.1170(7)
_cell_length_b                   14.7117(7)
_cell_length_c                   25.3458(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.763(2)
_cell_angle_gamma                90
_cell_volume                     5450.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9578
_cell_measurement_theta_min      3.504
_cell_measurement_theta_max      66.40

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    1.962
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73948
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         66.831
_diffrn_reflns_theta_full        66.831
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9650
_reflns_number_gt                7800
_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 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0781P)²+3.9842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9650
_refine_ls_number_parameters     575
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.063

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
Cu1 Cu 0.70430(3) 0.68398(3) 0.53686(2) 0.03327(12) Uani 1 1 d . . . . .
S1 S 0.96052(8) 0.59779(9) 0.75674(4) 0.0774(3) Uani 1 1 d . . . . .
N1 N 0.76217(15) 0.58710(15) 0.50839(9) 0.0315(5) Uani 1 1 d . . . . .
C1 C 0.8982(2) 0.6235(2) 0.69623(13) 0.0484(8) Uani 1 1 d . . . . .
O1 O 0.7884(2) 0.82725(19) 0.70283(11) 0.0751(8) Uani 1 1 d . U . . .
C20 C 0.7764(5) 0.7977(5) 0.7534(2) 0.1227(19) Uani 1 1 d . U . . .
H20A H 0.7924 0.7326 0.7591 0.147 Uiso 1 1 calc R U . . .
H20B H 0.7120 0.8060 0.7547 0.147 Uiso 1 1 calc R U . . .
C21 C 0.8363(6) 0.8522(5) 0.7947(2) 0.141(2) Uani 1 1 d . U . . .
H21A H 0.8005 0.8855 0.8162 0.169 Uiso 1 1 calc R U . . .
H21B H 0.8814 0.8131 0.8198 0.169 Uiso 1 1 calc R U . . .
C22 C 0.8821(5) 0.9149(5) 0.7672(2) 0.124(2) Uani 1 1 d . U . . .
H22A H 0.9450 0.8941 0.7688 0.148 Uiso 1 1 calc R U . . .
H22B H 0.8850 0.9763 0.7837 0.148 Uiso 1 1 calc R U . . .
C23 C 0.8261(4) 0.9155(3) 0.7114(2) 0.0877(13) Uani 1 1 d . U . . .
H23A H 0.7772 0.9618 0.7066 0.105 Uiso 1 1 calc R U . . .
H23B H 0.8638 0.9285 0.6856 0.105 Uiso 1 1 calc R U . . .
C24 C 0.8834(2) 0.4023(2) 0.65841(12) 0.0424(7) Uani 1 1 d . . . . .
C25 C 0.5761(2) 0.3183(2) 0.70083(12) 0.0464(7) Uani 1 1 d . . . . .
C26 C 0.5188(2) 0.2555(3) 0.65681(15) 0.0614(10) Uani 1 1 d . . . . .
H26A H 0.4584 0.2838 0.6412 0.074 Uiso 1 1 calc R U . . .
H26B H 0.5498 0.2486 0.6270 0.074 Uiso 1 1 calc R U . . .
Li1 Li 0.8356(4) 0.5651(4) 0.5838(2) 0.0473(12) Uani 1 1 d . . . . .
Cu2 Cu 0.73871(3) 0.34743(3) 0.78585(2) 0.03379(12) Uani 1 1 d . . . . .
S2 S 0.92675(6) 0.42218(7) 0.60709(3) 0.0549(2) Uani 1 1 d . . . . .
O2 O 0.76723(16) 0.21208(17) 0.62687(8) 0.0533(6) Uani 1 1 d . . . . .
N2 N 0.65816(15) 0.77864(15) 0.57377(9) 0.0342(5) Uani 1 1 d . . . . .
C2 C 0.5745(2) 0.7535(2) 0.59167(13) 0.0437(7) Uani 1 1 d . . . . .
Li2 Li 0.7635(4) 0.7554(4) 0.6380(2) 0.0509(13) Uani 1 1 d . . . . .
N3 N 0.8527(2) 0.6431(2) 0.65367(11) 0.0513(7) Uani 1 1 d . . . . .
C3 C 0.5419(2) 0.8324(2) 0.62186(15) 0.0510(8) Uani 1 1 d . . . . .
H3A H 0.4826 0.8158 0.6292 0.061 Uiso 1 1 calc R U . . .
H3B H 0.5867 0.8418 0.6574 0.061 Uiso 1 1 calc R U . . .
Li3 Li 0.8675(4) 0.4585(4) 0.7664(2) 0.0504(13) Uani 1 1 d . . . . .
N4 N 0.82483(15) 0.42641(16) 0.83223(9) 0.0329(5) Uani 1 1 d . . . . .
C4 C 0.5305(2) 0.9201(2) 0.58996(15) 0.0528(8) Uani 1 1 d . . . . .
H4A H 0.5129 0.9696 0.6118 0.063 Uiso 1 1 calc R U . . .
H4B H 0.4814 0.9133 0.5559 0.063 Uiso 1 1 calc R U . . .
Li4 Li 0.7553(4) 0.2839(4) 0.6886(2) 0.0484(13) Uani 1 1 d . . . . .
N5 N 0.66187(16) 0.27299(17) 0.73184(9) 0.0374(5) Uani 1 1 d . . . . .
C5 C 0.6199(2) 0.9437(2) 0.57648(14) 0.0499(8) Uani 1 1 d . . . . .
H5A H 0.6667 0.9566 0.6108 0.060 Uiso 1 1 calc R U . . .
H5B H 0.6112 0.9997 0.5541 0.060 Uiso 1 1 calc R U . . .
N6 N 0.85209(19) 0.3880(2) 0.69503(11) 0.0539(7) Uani 1 1 d . . . . .
C6 C 0.6552(2) 0.8675(2) 0.54545(13) 0.0423(7) Uani 1 1 d . . . . .
C7 C 0.7531(3) 0.8906(2) 0.54471(17) 0.0597(10) Uani 1 1 d . . . . .
H7A H 0.7765 0.8439 0.5242 0.090 Uiso 1 1 calc R U . . .
H7B H 0.7916 0.8928 0.5822 0.090 Uiso 1 1 calc R U . . .
H7C H 0.7543 0.9498 0.5272 0.090 Uiso 1 1 calc R U . . .
C8 C 0.5979(3) 0.8667(3) 0.48538(14) 0.0628(10) Uani 1 1 d . . . . .
H8A H 0.6142 0.8132 0.4668 0.094 Uiso 1 1 calc R U . . .
H8B H 0.6106 0.9220 0.4670 0.094 Uiso 1 1 calc R U . . .
H8C H 0.5327 0.8644 0.4843 0.094 Uiso 1 1 calc R U . . .
C9 C 0.6012(3) 0.6746(2) 0.63266(17) 0.0605(10) Uani 1 1 d . . . . .
H9A H 0.6262 0.6244 0.6155 0.091 Uiso 1 1 calc R U . . .
H9B H 0.5470 0.6537 0.6436 0.091 Uiso 1 1 calc R U . . .
H9C H 0.6475 0.6956 0.6649 0.091 Uiso 1 1 calc R U . . .
C10 C 0.4951(2) 0.7196(3) 0.54581(18) 0.0655(10) Uani 1 1 d . . . . .
H10A H 0.5161 0.6696 0.5265 0.098 Uiso 1 1 calc R U . . .
H10B H 0.4725 0.7693 0.5202 0.098 Uiso 1 1 calc R U . . .
H10C H 0.4457 0.6980 0.5613 0.098 Uiso 1 1 calc R U . . .
C11 C 0.8252(2) 0.6176(2) 0.47542(12) 0.0417(7) Uani 1 1 d . . . . .
C12 C 0.8689(2) 0.5359(2) 0.45321(14) 0.0494(8) Uani 1 1 d . . . . .
H12A H 0.9037 0.5586 0.4276 0.059 Uiso 1 1 calc R U . . .
H12B H 0.9128 0.5058 0.4839 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7996(2) 0.4666(2) 0.42407(13) 0.0497(8) Uani 1 1 d . . . . .
H13A H 0.8313 0.4145 0.4122 0.060 Uiso 1 1 calc R U . . .
H13B H 0.7584 0.4944 0.3913 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7447(2) 0.4343(2) 0.46296(12) 0.0425(7) Uani 1 1 d . . . . .
H14A H 0.7860 0.4024 0.4940 0.051 Uiso 1 1 calc R U . . .
H14B H 0.6980 0.3902 0.4438 0.051 Uiso 1 1 calc R U . . .
C15 C 0.69681(18) 0.51259(19) 0.48495(11) 0.0348(6) Uani 1 1 d . . . . .
C16 C 0.6595(2) 0.4761(2) 0.53181(13) 0.0454(7) Uani 1 1 d . . . . .
H16A H 0.6268 0.5248 0.5454 0.068 Uiso 1 1 calc R U . . .
H16B H 0.7104 0.4548 0.5614 0.068 Uiso 1 1 calc R U . . .
H16C H 0.6175 0.4256 0.5186 0.068 Uiso 1 1 calc R U . . .
C17 C 0.6135(2) 0.5435(2) 0.43990(13) 0.0480(7) Uani 1 1 d . . . . .
H17A H 0.5854 0.5964 0.4526 0.072 Uiso 1 1 calc R U . . .
H17B H 0.5688 0.4939 0.4313 0.072 Uiso 1 1 calc R U . . .
H17C H 0.6332 0.5597 0.4072 0.072 Uiso 1 1 calc R U . . .
C18 C 0.9032(2) 0.6698(3) 0.51402(16) 0.0584(9) Uani 1 1 d . . . . .
H18A H 0.9345 0.6299 0.5439 0.088 Uiso 1 1 calc R U . . .
H18B H 0.8782 0.7225 0.5290 0.088 Uiso 1 1 calc R U . . .
H18C H 0.9468 0.6905 0.4939 0.088 Uiso 1 1 calc R U . . .
C19 C 0.7804(3) 0.6828(2) 0.42854(14) 0.0563(9) Uani 1 1 d . . . . .
H19A H 0.7497 0.7322 0.4428 0.085 Uiso 1 1 calc R U . . .
H19B H 0.7354 0.6494 0.4005 0.085 Uiso 1 1 calc R U . . .
H19C H 0.8275 0.7081 0.4125 0.085 Uiso 1 1 calc R U . . .
C27 C 0.5048(3) 0.1619(3) 0.67905(17) 0.0743(12) Uani 1 1 d . . . . .
H27A H 0.4683 0.1676 0.7062 0.089 Uiso 1 1 calc R U . . .
H27B H 0.4707 0.1227 0.6490 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5954(3) 0.1192(3) 0.70527(15) 0.0626(10) Uani 1 1 d . . . . .
H28A H 0.6294 0.1090 0.6772 0.075 Uiso 1 1 calc R U . . .
H28B H 0.5850 0.0593 0.7204 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6538(2) 0.1787(2) 0.75137(13) 0.0487(8) Uani 1 1 d . . . . .
C30 C 0.7503(3) 0.1389(2) 0.76825(15) 0.0562(9) Uani 1 1 d . . . . .
H30A H 0.7776 0.1403 0.7371 0.084 Uiso 1 1 calc R U . . .
H30B H 0.7473 0.0759 0.7803 0.084 Uiso 1 1 calc R U . . .
H30C H 0.7879 0.1749 0.7982 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6147(3) 0.1729(3) 0.80209(15) 0.0647(10) Uani 1 1 d . . . . .
H31A H 0.6494 0.2134 0.8306 0.097 Uiso 1 1 calc R U . . .
H31B H 0.6197 0.1103 0.8157 0.097 Uiso 1 1 calc R U . . .
H31C H 0.5503 0.1913 0.7921 0.097 Uiso 1 1 calc R U . . .
C32 C 0.6046(2) 0.4000(3) 0.67127(13) 0.0545(8) Uani 1 1 d . . . . .
H32A H 0.6396 0.3786 0.6460 0.082 Uiso 1 1 calc R U . . .
H32B H 0.6426 0.4412 0.6981 0.082 Uiso 1 1 calc R U . . .
H32C H 0.5498 0.4323 0.6508 0.082 Uiso 1 1 calc R U . . .
C33 C 0.5156(2) 0.3546(3) 0.73649(15) 0.0598(9) Uani 1 1 d . . . . .
H33A H 0.4883 0.3034 0.7514 0.090 Uiso 1 1 calc R U . . .
H33B H 0.4669 0.3927 0.7143 0.090 Uiso 1 1 calc R U . . .
H33C H 0.5529 0.3908 0.7665 0.090 Uiso 1 1 calc R U . . .
C34 C 0.9003(2) 0.3789(2) 0.87162(11) 0.0418(7) Uani 1 1 d . . . . .
C35 C 0.9673(2) 0.4478(3) 0.90656(13) 0.0548(9) Uani 1 1 d . . . . .
H35A H 1.0124 0.4145 0.9352 0.066 Uiso 1 1 calc R U . . .
H35B H 1.0011 0.4791 0.8832 0.066 Uiso 1 1 calc R U . . .
C36 C 0.9201(2) 0.5182(3) 0.93336(14) 0.0595(9) Uani 1 1 d . . . . .
H36A H 0.8903 0.4884 0.9593 0.071 Uiso 1 1 calc R U . . .
H36B H 0.9654 0.5624 0.9538 0.071 Uiso 1 1 calc R U . . .
C37 C 0.8492(3) 0.5666(2) 0.88951(15) 0.0563(9) Uani 1 1 d . . . . .
H37A H 0.8806 0.6006 0.8658 0.068 Uiso 1 1 calc R U . . .
H37B H 0.8167 0.6113 0.9069 0.068 Uiso 1 1 calc R U . . .
C38 C 0.7788(2) 0.5019(2) 0.85391(12) 0.0416(7) Uani 1 1 d . . . . .
C39 C 0.7239(2) 0.5556(2) 0.80493(15) 0.0555(9) Uani 1 1 d . . . . .
H39A H 0.7640 0.5730 0.7817 0.083 Uiso 1 1 calc R U . . .
H39B H 0.6988 0.6104 0.8177 0.083 Uiso 1 1 calc R U . . .
H39C H 0.6738 0.5178 0.7840 0.083 Uiso 1 1 calc R U . . .
C40 C 0.7102(2) 0.4708(3) 0.88585(15) 0.0547(8) Uani 1 1 d . . . . .
H40A H 0.6705 0.4235 0.8652 0.082 Uiso 1 1 calc R U . . .
H40B H 0.6729 0.5227 0.8914 0.082 Uiso 1 1 calc R U . . .
H40C H 0.7436 0.4465 0.9213 0.082 Uiso 1 1 calc R U . . .
C41 C 0.9533(2) 0.3249(3) 0.83831(14) 0.0547(9) Uani 1 1 d . . . . .
H41A H 0.9779 0.3665 0.8154 0.082 Uiso 1 1 calc R U . . .
H41B H 0.9122 0.2811 0.8151 0.082 Uiso 1 1 calc R U . . .
H41C H 1.0037 0.2923 0.8630 0.082 Uiso 1 1 calc R U . . .
C42 C 0.8678(3) 0.3110(3) 0.90907(14) 0.0566(9) Uani 1 1 d . . . . .
H42A H 0.8402 0.3443 0.9343 0.085 Uiso 1 1 calc R U . . .
H42B H 0.9201 0.2757 0.9299 0.085 Uiso 1 1 calc R U . . .
H42C H 0.8223 0.2698 0.8868 0.085 Uiso 1 1 calc R U . . .
C43 C 0.7060(3) 0.2143(3) 0.57450(13) 0.0645(10) Uani 1 1 d . . . . .
H43A H 0.6852 0.2774 0.5651 0.077 Uiso 1 1 calc R U . . .
H43B H 0.6517 0.1764 0.5741 0.077 Uiso 1 1 calc R U . . .
C44 C 0.7528(3) 0.1793(3) 0.53426(15) 0.0643(10) Uani 1 1 d . . . . .
H44A H 0.7238 0.1222 0.5177 0.077 Uiso 1 1 calc R U . . .
H44B H 0.7502 0.2243 0.5049 0.077 Uiso 1 1 calc R U . . .
C45 C 0.8469(3) 0.1630(4) 0.56459(18) 0.0834(14) Uani 1 1 d . . . . .
H45A H 0.8873 0.2124 0.5581 0.100 Uiso 1 1 calc R U . . .
H45B H 0.8693 0.1045 0.5536 0.100 Uiso 1 1 calc R U . . .
C46 C 0.8449(3) 0.1605(4) 0.62307(18) 0.0848(14) Uani 1 1 d . . . . .
H46A H 0.8396 0.0971 0.6350 0.102 Uiso 1 1 calc R U . . .
H46B H 0.9016 0.1874 0.6464 0.102 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
Cu1 N2 1.906(2) . ?
Cu1 N1 1.908(2) . ?
Cu1 Li1 2.686(5) . ?
Cu1 Li2 2.703(5) . ?
S1 C1 1.627(3) . ?
S1 Li3 2.532(6) . ?
N1 C11 1.487(3) . ?
N1 C15 1.494(3) . ?
N1 Li1 1.977(5) . ?
C1 N3 1.159(4) . ?
O1 C20 1.407(6) . ?
O1 C23 1.412(5) . ?
O1 Li2 1.909(6) . ?
C20 C21 1.439(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.436(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.452(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N6 1.163(4) . ?
C24 S2 1.625(3) . ?
C25 N5 1.492(4) . ?
C25 C32 1.535(5) . ?
C25 C26 1.535(4) . ?
C25 C33 1.536(5) . ?
C26 C27 1.523(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Li1 N3 2.071(6) . ?
Li1 S2 2.500(6) . ?
Li1 C18 2.733(7) . ?
Li1 Li2 3.417(8) . ?
Cu2 N5 1.901(2) . ?
Cu2 N4 1.910(2) . ?
Cu2 Li3 2.682(6) . ?
Cu2 Li4 2.706(5) . ?
O2 C43 1.412(4) . ?
O2 C46 1.422(5) . ?
O2 Li4 1.935(6) . ?
N2 C6 1.486(4) . ?
N2 C2 1.495(4) . ?
N2 Li2 1.995(6) . ?
C2 C10 1.527(5) . ?
C2 C3 1.540(4) . ?
C2 C9 1.541(5) . ?
Li2 N3 2.105(6) . ?
Li2 C9 2.698(7) . ?
C3 C4 1.509(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
Li3 N4 1.994(6) . ?
Li3 N6 2.046(6) . ?
Li3 C41 2.769(7) . ?
Li3 Li4 3.414(8) . ?
N4 C34 1.485(4) . ?
N4 C38 1.488(4) . ?
C4 C5 1.517(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
Li4 N5 2.002(6) . ?
Li4 N6 2.096(6) . ?
N5 C29 1.488(4) . ?
C5 C6 1.541(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.524(5) . ?
C6 C8 1.548(5) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C18 1.533(4) . ?
C11 C19 1.543(5) . ?
C11 C12 1.545(4) . ?
C12 C13 1.513(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.538(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.536(4) . ?
C15 C17 1.537(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C27 C28 1.499(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.545(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.529(5) . ?
C29 C31 1.548(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C41 1.526(4) . ?
C34 C35 1.542(5) . ?
C34 C42 1.543(5) . ?
C35 C36 1.514(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.511(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.538(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.525(4) . ?
C38 C40 1.538(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.474(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.455(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.491(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 172.70(10) . . ?
N2 Cu1 Li1 125.46(13) . . ?
N1 Cu1 Li1 47.35(13) . . ?
N2 Cu1 Li2 47.53(14) . . ?
N1 Cu1 Li2 125.18(14) . . ?
Li1 Cu1 Li2 78.72(16) . . ?
C1 S1 Li3 94.39(17) . . ?
C11 N1 C15 116.8(2) . . ?
C11 N1 Cu1 114.11(18) . . ?
C15 N1 Cu1 112.22(16) . . ?
C11 N1 Li1 108.1(2) . . ?
C15 N1 Li1 114.6(2) . . ?
Cu1 N1 Li1 87.45(18) . . ?
N3 C1 S1 178.5(3) . . ?
C20 O1 C23 106.5(4) . . ?
C20 O1 Li2 124.8(4) . . ?
C23 O1 Li2 128.7(3) . . ?
O1 C20 C21 106.7(5) . . ?
O1 C20 H20A 110.4 . . ?
C21 C20 H20A 110.4 . . ?
O1 C20 H20B 110.4 . . ?
C21 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C22 C21 C20 107.3(5) . . ?
C22 C21 H21A 110.3 . . ?
C20 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 C23 104.0(5) . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
C23 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
O1 C23 C22 104.9(5) . . ?
O1 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
O1 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
N6 C24 S2 179.8(3) . . ?
N5 C25 C32 107.0(2) . . ?
N5 C25 C26 111.5(3) . . ?
C32 C25 C26 107.0(3) . . ?
N5 C25 C33 114.4(3) . . ?
C32 C25 C33 107.4(3) . . ?
C26 C25 C33 109.1(3) . . ?
C27 C26 C25 112.4(3) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
N1 Li1 N3 130.7(3) . . ?
N1 Li1 S2 120.4(3) . . ?
N3 Li1 S2 108.8(2) . . ?
N1 Li1 Cu1 45.20(13) . . ?
N3 Li1 Cu1 86.2(2) . . ?
S2 Li1 Cu1 162.4(2) . . ?
N1 Li1 C18 59.50(17) . . ?
N3 Li1 C18 104.8(2) . . ?
S2 Li1 C18 110.6(2) . . ?
Cu1 Li1 C18 72.66(16) . . ?
N1 Li1 Li2 95.5(2) . . ?
N3 Li1 Li2 35.41(15) . . ?
S2 Li1 Li2 143.8(2) . . ?
Cu1 Li1 Li2 50.86(13) . . ?
C18 Li1 Li2 90.5(2) . . ?
N5 Cu2 N4 171.74(10) . . ?
N5 Cu2 Li3 123.88(13) . . ?
N4 Cu2 Li3 47.91(13) . . ?
N5 Cu2 Li4 47.67(13) . . ?
N4 Cu2 Li4 124.33(13) . . ?
Li3 Cu2 Li4 78.63(16) . . ?
C24 S2 Li1 91.72(17) . . ?
C43 O2 C46 107.7(3) . . ?
C43 O2 Li4 125.0(3) . . ?
C46 O2 Li4 126.5(3) . . ?
C6 N2 C2 116.1(2) . . ?
C6 N2 Cu1 112.06(17) . . ?
C2 N2 Cu1 114.30(17) . . ?
C6 N2 Li2 117.7(2) . . ?
C2 N2 Li2 105.7(2) . . ?
Cu1 N2 Li2 87.66(18) . . ?
N2 C2 C10 114.3(3) . . ?
N2 C2 C3 111.5(2) . . ?
C10 C2 C3 109.6(3) . . ?
N2 C2 C9 107.1(3) . . ?
C10 C2 C9 106.7(3) . . ?
C3 C2 C9 107.2(3) . . ?
O1 Li2 N2 123.2(3) . . ?
O1 Li2 N3 107.2(3) . . ?
N2 Li2 N3 128.9(3) . . ?
O1 Li2 C9 105.3(3) . . ?
N2 Li2 C9 60.55(19) . . ?
N3 Li2 C9 101.2(2) . . ?
O1 Li2 Cu1 167.6(3) . . ?
N2 Li2 Cu1 44.80(12) . . ?
N3 Li2 Cu1 85.15(19) . . ?
C9 Li2 Cu1 72.80(16) . . ?
O1 Li2 Li1 141.9(3) . . ?
N2 Li2 Li1 94.7(2) . . ?
N3 Li2 Li1 34.75(14) . . ?
C9 Li2 Li1 89.89(19) . . ?
Cu1 Li2 Li1 50.42(12) . . ?
C1 N3 Li1 125.0(3) . . ?
C1 N3 Li2 124.8(3) . . ?
Li1 N3 Li2 109.8(2) . . ?
C4 C3 C2 112.7(3) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N4 Li3 N6 129.2(3) . . ?
N4 Li3 S1 125.3(3) . . ?
N6 Li3 S1 105.4(2) . . ?
N4 Li3 Cu2 45.30(13) . . ?
N6 Li3 Cu2 85.9(2) . . ?
S1 Li3 Cu2 163.3(3) . . ?
N4 Li3 C41 58.50(17) . . ?
N6 Li3 C41 98.7(3) . . ?
S1 Li3 C41 117.4(2) . . ?
Cu2 Li3 C41 71.71(16) . . ?
N4 Li3 Li4 94.9(2) . . ?
N6 Li3 Li4 34.96(15) . . ?
S1 Li3 Li4 139.5(2) . . ?
Cu2 Li3 Li4 51.00(13) . . ?
C41 Li3 Li4 85.8(2) . . ?
C34 N4 C38 117.0(2) . . ?
C34 N4 Cu2 114.47(19) . . ?
C38 N4 Cu2 111.82(17) . . ?
C34 N4 Li3 108.5(2) . . ?
C38 N4 Li3 114.5(3) . . ?
Cu2 N4 Li3 86.78(18) . . ?
C3 C4 C5 109.3(3) . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
O2 Li4 N5 128.5(3) . . ?
O2 Li4 N6 104.7(2) . . ?
N5 Li4 N6 126.3(3) . . ?
O2 Li4 Cu2 167.1(3) . . ?
N5 Li4 Cu2 44.57(12) . . ?
N6 Li4 Cu2 84.38(19) . . ?
O2 Li4 Li3 138.0(3) . . ?
N5 Li4 Li3 93.5(2) . . ?
N6 Li4 Li3 34.01(14) . . ?
Cu2 Li4 Li3 50.38(12) . . ?
C29 N5 C25 117.2(2) . . ?
C29 N5 Cu2 112.61(18) . . ?
C25 N5 Cu2 114.32(19) . . ?
C29 N5 Li4 112.7(3) . . ?
C25 N5 Li4 108.4(2) . . ?
Cu2 N5 Li4 87.76(18) . . ?
C4 C5 C6 113.1(3) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C24 N6 Li3 129.4(3) . . ?
C24 N6 Li4 119.3(3) . . ?
Li3 N6 Li4 111.0(2) . . ?
N2 C6 C7 106.9(3) . . ?
N2 C6 C5 111.5(2) . . ?
C7 C6 C5 107.9(3) . . ?
N2 C6 C8 114.1(3) . . ?
C7 C6 C8 106.9(3) . . ?
C5 C6 C8 109.2(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 Li2 77.3(2) . . ?
C2 C9 H9A 109.5 . . ?
Li2 C9 H9A 84.6 . . ?
C2 C9 H9B 109.5 . . ?
Li2 C9 H9B 160.0 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
Li2 C9 H9C 51.2 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C18 106.9(2) . . ?
N1 C11 C19 113.7(3) . . ?
C18 C11 C19 107.2(3) . . ?
N1 C11 C12 111.4(2) . . ?
C18 C11 C12 106.9(3) . . ?
C19 C11 C12 110.3(3) . . ?
C13 C12 C11 113.2(3) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 108.6(2) . . ?
C12 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
C13 C14 C15 112.7(2) . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N1 C15 C16 106.5(2) . . ?
N1 C15 C17 114.3(2) . . ?
C16 C15 C17 106.6(2) . . ?
N1 C15 C14 111.7(2) . . ?
C16 C15 C14 108.5(2) . . ?
C17 C15 C14 108.9(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 Li1 77.1(2) . . ?
C11 C18 H18A 109.5 . . ?
Li1 C18 H18A 49.3 . . ?
C11 C18 H18B 109.5 . . ?
Li1 C18 H18B 87.2 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
Li1 C18 H18C 157.7 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C27 C26 110.2(3) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 112.3(3) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N5 C29 C30 107.3(3) . . ?
N5 C29 C28 110.9(3) . . ?
C30 C29 C28 108.4(3) . . ?
N5 C29 C31 114.1(3) . . ?
C30 C29 C31 106.6(3) . . ?
C28 C29 C31 109.4(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C25 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C41 107.1(2) . . ?
N4 C34 C35 110.9(3) . . ?
C41 C34 C35 107.5(3) . . ?
N4 C34 C42 114.0(3) . . ?
C41 C34 C42 107.3(3) . . ?
C35 C34 C42 109.7(3) . . ?
C36 C35 C34 113.1(3) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 108.6(3) . . ?
C37 C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.3 . . ?
C36 C37 C38 113.2(3) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
N4 C38 C39 107.1(2) . . ?
N4 C38 C37 111.1(2) . . ?
C39 C38 C37 108.0(3) . . ?
N4 C38 C40 114.4(3) . . ?
C39 C38 C40 106.4(3) . . ?
C37 C38 C40 109.5(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 Li3 76.8(2) . . ?
C34 C41 H41A 109.5 . . ?
Li3 C41 H41A 49.5 . . ?
C34 C41 H41B 109.5 . . ?
Li3 C41 H41B 87.2 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
Li3 C41 H41C 157.8 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C43 C44 109.1(3) . . ?
O2 C43 H43A 109.9 . . ?
C44 C43 H43A 109.9 . . ?
O2 C43 H43B 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C45 C44 C43 105.6(3) . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
C45 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
C44 C45 C46 105.3(4) . . ?
C44 C45 H45A 110.7 . . ?
C46 C45 H45A 110.7 . . ?
C44 C45 H45B 110.7 . . ?
C46 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
O2 C46 C45 106.3(3) . . ?
O2 C46 H46A 110.5 . . ?
C45 C46 H46A 110.5 . . ?
O2 C46 H46B 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?

####################################################################### 
# 
# 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_aw1419
_database_code_depnum_ccdc_archive 'CCDC 1429484'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H92 Cu2 Li4 N6 O2 S2'
_chemical_formula_sum            'C48 H92 Cu2 Li4 N6 O2 S2'
_chemical_formula_weight         1004.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.8974(7)
_cell_length_b                   8.1755(3)
_cell_length_c                   22.0201(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.199(2)
_cell_angle_gamma                90
_cell_volume                     2816.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9831
_cell_measurement_theta_min      2.824
_cell_measurement_theta_max      66.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.912
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41304
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.824
_diffrn_reflns_theta_max         66.556
_diffrn_reflns_theta_full        66.556
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4945
_reflns_number_gt                4174
_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 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0475P)²+2.0826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4945
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.055

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
Cu1 Cu 0.79473(2) 0.55175(4) 0.56196(2) 0.02134(11) Uani 1 1 d . . . . .
S1 S 0.46804(4) 0.48435(9) 0.61215(3) 0.04338(18) Uani 1 1 d . . . . .
N2 N 0.76722(11) 0.4875(2) 0.47715(8) 0.0203(4) Uani 1 1 d . . . . .
N1 N 0.80674(11) 0.6276(2) 0.64560(7) 0.0213(4) Uani 1 1 d . . . . .
O1 O 0.62536(11) 0.8939(3) 0.64828(9) 0.0494(5) Uani 1 1 d . . . . .
N3 N 0.59343(13) 0.6087(3) 0.55056(9) 0.0401(5) Uani 1 1 d . . . . .
C5 C 0.87485(13) 0.7548(3) 0.65993(10) 0.0247(5) Uani 1 1 d . . . . .
C19 C 0.54050(15) 0.5558(3) 0.57520(11) 0.0322(6) Uani 1 1 d . . . . .
C4 C 0.88541(14) 0.8120(3) 0.72693(10) 0.0294(5) Uani 1 1 d . . . . .
H4A H 0.9344 0.8883 0.7356 0.035 Uiso 1 1 calc R U . . .
H4B H 0.8335 0.8725 0.7328 0.035 Uiso 1 1 calc R U . . .
C14 C 0.78088(14) 0.3103(3) 0.46688(10) 0.0255(5) Uani 1 1 d . . . . .
C2 C 0.82417(16) 0.5565(3) 0.75840(10) 0.0338(5) Uani 1 1 d . . . . .
H2A H 0.7723 0.6142 0.7660 0.041 Uiso 1 1 calc R U . . .
H2B H 0.8339 0.4622 0.7870 0.041 Uiso 1 1 calc R U . . .
C10 C 0.79761(14) 0.6031(3) 0.43338(9) 0.0254(5) Uani 1 1 d . . . . .
C11 C 0.76962(16) 0.5480(3) 0.36601(10) 0.0306(5) Uani 1 1 d . . . . .
H11A H 0.7070 0.5618 0.3542 0.037 Uiso 1 1 calc R U . . .
H11B H 0.7971 0.6195 0.3389 0.037 Uiso 1 1 calc R U . . .
C7 C 0.84651(17) 0.9015(3) 0.61854(11) 0.0354(6) Uani 1 1 d . . . . .
H7A H 0.7902 0.9383 0.6252 0.053 Uiso 1 1 calc R U . . .
H7B H 0.8433 0.8700 0.5752 0.053 Uiso 1 1 calc R U . . .
H7C H 0.8879 0.9906 0.6286 0.053 Uiso 1 1 calc R U . . .
C3 C 0.90005(15) 0.6717(3) 0.77239(10) 0.0335(6) Uani 1 1 d . . . . .
H3A H 0.9057 0.7138 0.8151 0.040 Uiso 1 1 calc R U . . .
H3B H 0.9533 0.6131 0.7685 0.040 Uiso 1 1 calc R U . . .
C1 C 0.80869(15) 0.4928(3) 0.69159(10) 0.0285(5) Uani 1 1 d . . . . .
C16 C 0.72373(16) 0.2174(3) 0.50422(11) 0.0346(6) Uani 1 1 d . . . . .
H16A H 0.6642 0.2512 0.4909 0.052 Uiso 1 1 calc R U . . .
H16B H 0.7416 0.2420 0.5482 0.052 Uiso 1 1 calc R U . . .
H16C H 0.7289 0.0996 0.4975 0.052 Uiso 1 1 calc R U . . .
C6 C 0.96290(15) 0.7018(3) 0.64646(11) 0.0366(6) Uani 1 1 d . . . . .
H6A H 0.9561 0.6568 0.6046 0.055 Uiso 1 1 calc R U . . .
H6B H 0.9874 0.6182 0.6763 0.055 Uiso 1 1 calc R U . . .
H6C H 1.0011 0.7967 0.6499 0.055 Uiso 1 1 calc R U . . .
C15 C 0.87321(16) 0.2511(3) 0.48982(12) 0.0407(6) Uani 1 1 d . . . . .
H15A H 0.8918 0.2854 0.5327 0.061 Uiso 1 1 calc R U . . .
H15B H 0.9112 0.2987 0.4640 0.061 Uiso 1 1 calc R U . . .
H15C H 0.8753 0.1315 0.4873 0.061 Uiso 1 1 calc R U . . .
C9 C 0.71972(17) 0.4132(3) 0.67993(11) 0.0408(6) Uani 1 1 d . . . . .
H9A H 0.6768 0.4940 0.6867 0.061 Uiso 1 1 calc R U . . .
H9B H 0.7190 0.3211 0.7083 0.061 Uiso 1 1 calc R U . . .
H9C H 0.7066 0.3736 0.6373 0.061 Uiso 1 1 calc R U . . .
C13 C 0.75299(16) 0.2633(3) 0.39885(10) 0.0334(5) Uani 1 1 d . . . . .
H13A H 0.7696 0.1484 0.3930 0.040 Uiso 1 1 calc R U . . .
H13B H 0.6899 0.2703 0.3880 0.040 Uiso 1 1 calc R U . . .
C17 C 0.89484(16) 0.6339(4) 0.44689(11) 0.0407(6) Uani 1 1 d . . . . .
H17A H 0.9129 0.6598 0.4907 0.061 Uiso 1 1 calc R U . . .
H17B H 0.9087 0.7258 0.4218 0.061 Uiso 1 1 calc R U . . .
H17C H 0.9248 0.5356 0.4367 0.061 Uiso 1 1 calc R U . . .
C18 C 0.75398(18) 0.7671(3) 0.43983(11) 0.0381(6) Uani 1 1 d . . . . .
H18A H 0.6919 0.7537 0.4290 0.057 Uiso 1 1 calc R U . . .
H18B H 0.7731 0.8473 0.4121 0.057 Uiso 1 1 calc R U . . .
H18C H 0.7690 0.8056 0.4825 0.057 Uiso 1 1 calc R U . . .
C12 C 0.79240(17) 0.3723(3) 0.35539(11) 0.0382(6) Uani 1 1 d . . . . .
H12A H 0.8553 0.3589 0.3633 0.046 Uiso 1 1 calc R U . . .
H12B H 0.7704 0.3412 0.3121 0.046 Uiso 1 1 calc R U . . .
C8 C 0.87369(17) 0.3568(3) 0.68550(11) 0.0397(6) Uani 1 1 d . . . . .
H8A H 0.8633 0.3148 0.6432 0.060 Uiso 1 1 calc R U . . .
H8B H 0.8674 0.2678 0.7142 0.060 Uiso 1 1 calc R U . . .
H8C H 0.9318 0.4013 0.6953 0.060 Uiso 1 1 calc R U . . .
C23 C 0.48631(18) 0.9977(4) 0.60099(13) 0.0492(7) Uani 1 1 d . . . . .
H23A H 0.4664 0.8891 0.5845 0.059 Uiso 1 1 calc R U . . .
H23B H 0.4577 1.0820 0.5722 0.059 Uiso 1 1 calc R U . . .
C24 C 0.58080(19) 1.0099(4) 0.60479(14) 0.0506(7) Uani 1 1 d . . . . .
H24A H 0.5952 0.9892 0.5635 0.061 Uiso 1 1 calc R U . . .
H24B H 0.5998 1.1220 0.6175 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6064(2) 0.9220(4) 0.70880(14) 0.0675(10) Uani 1 1 d . . . . .
H20A H 0.6257 1.0330 0.7228 0.081 Uiso 1 1 calc R U . . .
H20B H 0.6380 0.8420 0.7380 0.081 Uiso 1 1 calc R U . . .
C22 C 0.4619(2) 1.0213(4) 0.66375(15) 0.0567(8) Uani 1 1 d . . . . .
H22A H 0.4735 1.1356 0.6776 0.068 Uiso 1 1 calc R U . . .
H22B H 0.4001 0.9999 0.6612 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5126(2) 0.9063(4) 0.70923(14) 0.0637(9) Uani 1 1 d . . . . .
H21A H 0.5013 0.9306 0.7511 0.076 Uiso 1 1 calc R U . . .
H21B H 0.4941 0.7925 0.6988 0.076 Uiso 1 1 calc R U . . .
Li1 Li 0.6889(3) 0.7162(5) 0.62158(19) 0.0377(10) Uani 1 1 d . . . . .
Li2 Li 0.6466(3) 0.5374(5) 0.47882(18) 0.0341(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9148(17) . ?
Cu1 N1 1.9204(17) . ?
Cu1 Li1 2.672(4) . ?
Cu1 Li2 2.718(4) . ?
S1 C19 1.632(3) . ?
S1 Li2 2.464(4) 3_666 ?
N2 C14 1.488(3) . ?
N2 C10 1.490(3) . ?
N2 Li2 1.968(4) . ?
N1 C1 1.493(3) . ?
N1 C5 1.494(3) . ?
N1 Li1 1.990(4) . ?
O1 C20 1.436(4) . ?
O1 C24 1.441(3) . ?
O1 Li1 1.920(5) . ?
N3 C19 1.162(3) . ?
N3 Li2 2.005(4) . ?
N3 Li1 2.164(5) . ?
C5 C7 1.525(3) . ?
C5 C4 1.528(3) . ?
C5 C6 1.544(3) . ?
C19 Li1 2.735(5) . ?
C4 C3 1.513(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C14 C16 1.531(3) . ?
C14 C13 1.534(3) . ?
C14 C15 1.543(3) . ?
C2 C3 1.519(3) . ?
C2 C1 1.539(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C10 C18 1.528(3) . ?
C10 C11 1.539(3) . ?
C10 C17 1.542(3) . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 C9 1.537(3) . ?
C1 C8 1.540(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 C12 1.522(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Li2 2.775(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C23 C24 1.493(4) . ?
C23 C22 1.512(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C20 C21 1.498(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C21 1.500(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Li1 Li2 3.424(6) . ?
Li2 S1 2.464(4) 3_666 ?

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
N2 Cu1 N1 172.21(7) . . ?
N2 Cu1 Li1 124.22(10) . . ?
N1 Cu1 Li1 48.00(10) . . ?
N2 Cu1 Li2 46.38(10) . . ?
N1 Cu1 Li2 125.95(10) . . ?
Li1 Cu1 Li2 78.87(12) . . ?
C19 S1 Li2 96.09(12) . 3_666 ?
C14 N2 C10 116.53(16) . . ?
C14 N2 Cu1 113.65(13) . . ?
C10 N2 Cu1 114.35(13) . . ?
C14 N2 Li2 111.95(18) . . ?
C10 N2 Li2 108.00(18) . . ?
Cu1 N2 Li2 88.84(13) . . ?
C1 N1 C5 116.30(16) . . ?
C1 N1 Cu1 113.51(13) . . ?
C5 N1 Cu1 111.88(13) . . ?
C1 N1 Li1 110.75(19) . . ?
C5 N1 Li1 114.54(18) . . ?
Cu1 N1 Li1 86.19(13) . . ?
C20 O1 C24 110.6(2) . . ?
C20 O1 Li1 127.9(2) . . ?
C24 O1 Li1 121.2(2) . . ?
C19 N3 Li2 134.5(2) . . ?
C19 N3 Li1 106.7(2) . . ?
Li2 N3 Li1 110.35(19) . . ?
N1 C5 C7 107.15(17) . . ?
N1 C5 C4 111.62(17) . . ?
C7 C5 C4 107.85(18) . . ?
N1 C5 C6 114.31(18) . . ?
C7 C5 C6 106.74(19) . . ?
C4 C5 C6 108.85(18) . . ?
N3 C19 S1 177.9(2) . . ?
N3 C19 Li1 49.30(16) . . ?
S1 C19 Li1 128.62(14) . . ?
C3 C4 C5 112.62(19) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N2 C14 C16 106.54(17) . . ?
N2 C14 C13 111.56(17) . . ?
C16 C14 C13 107.70(19) . . ?
N2 C14 C15 114.29(18) . . ?
C16 C14 C15 106.82(19) . . ?
C13 C14 C15 109.57(19) . . ?
C3 C2 C1 112.99(19) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C10 C18 106.99(17) . . ?
N2 C10 C11 111.48(17) . . ?
C18 C10 C11 106.74(18) . . ?
N2 C10 C17 114.03(18) . . ?
C18 C10 C17 107.2(2) . . ?
C11 C10 C17 110.03(18) . . ?
C12 C11 C10 113.05(19) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
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 . . ?
C4 C3 C2 108.22(18) . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N1 C1 C9 106.94(18) . . ?
N1 C1 C2 112.31(19) . . ?
C9 C1 C2 106.84(19) . . ?
N1 C1 C8 114.04(19) . . ?
C9 C1 C8 106.9(2) . . ?
C2 C1 C8 109.34(19) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 C14 112.8(2) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 Li2 75.48(15) . . ?
C10 C18 H18A 109.5 . . ?
Li2 C18 H18A 49.5 . . ?
C10 C18 H18B 109.5 . . ?
Li2 C18 H18B 157.1 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
Li2 C18 H18C 88.8 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C12 C13 108.87(19) . . ?
C11 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C24 C23 C22 111.0(3) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
O1 C24 C23 111.4(2) . . ?
O1 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
O1 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
O1 C20 C21 111.4(2) . . ?
O1 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
O1 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C22 C23 109.6(2) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C20 C21 C22 111.1(3) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O1 Li1 N1 135.7(2) . . ?
O1 Li1 N3 100.86(19) . . ?
N1 Li1 N3 123.4(2) . . ?
O1 Li1 Cu1 160.4(2) . . ?
N1 Li1 Cu1 45.81(10) . . ?
N3 Li1 Cu1 82.11(14) . . ?
O1 Li1 C19 90.62(17) . . ?
N1 Li1 C19 129.3(2) . . ?
N3 Li1 C19 24.03(9) . . ?
Cu1 Li1 C19 98.73(14) . . ?
O1 Li1 Li2 125.12(19) . . ?
N1 Li1 Li2 96.40(16) . . ?
N3 Li1 Li2 33.31(11) . . ?
Cu1 Li1 Li2 51.15(10) . . ?
C19 Li1 Li2 55.66(11) . . ?
N2 Li2 N3 128.5(2) . . ?
N2 Li2 S1 123.55(18) . 3_666 ?
N3 Li2 S1 107.90(18) . 3_666 ?
N2 Li2 Cu1 44.78(9) . . ?
N3 Li2 Cu1 83.83(14) . . ?
S1 Li2 Cu1 168.13(17) 3_666 . ?
N2 Li2 C18 58.63(13) . . ?
N3 Li2 C18 114.54(19) . . ?
S1 Li2 C18 101.79(15) 3_666 . ?
Cu1 Li2 C18 70.84(11) . . ?
N2 Li2 Li1 94.12(16) . . ?
N3 Li2 Li1 36.34(12) . . ?
S1 Li2 Li1 140.74(16) 3_666 . ?
Cu1 Li2 Li1 49.98(9) . . ?
C18 Li2 Li1 87.90(14) . . ?

####################################################################### 
# 
# 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_aw1511
_database_code_depnum_ccdc_archive 'CCDC 1429485'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H92 Cu2 Li4 N6 O2 S2'
_chemical_formula_sum            'C46 H92 Cu2 Li4 N6 O2 S2'
_chemical_formula_weight         980.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.1549(5)
_cell_length_b                   11.4981(3)
_cell_length_c                   15.2650(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.687(2)
_cell_angle_gamma                90
_cell_volume                     2802.96(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.767
_cell_measurement_theta_max      66.55

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.908
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 The diethyl ether molecules are modelled as disordered.
 Both ethyl groups are included in two positions, with restrained
 bond distances and anisoptropic displacement parameters restrained
 to approximate isotropic behaviour. The site occupancy factors of
 each corresponding pair were refined, constrained to sum to unity.
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29571
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.767
_diffrn_reflns_theta_max         66.719
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             4914
_reflns_number_gt                3989
_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 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0591P)²+1.7817P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4914
_refine_ls_number_parameters     326
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.061

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
Cu1 Cu 0.20840(2) 0.49650(3) 0.35156(2) 0.02688(13) Uani 1 1 d . . . . .
N1 N 0.19268(11) 0.34749(15) 0.29508(11) 0.0265(4) Uani 1 1 d . . . . .
C1 C 0.13905(13) 0.35681(19) 0.20696(14) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.12526(15) 0.2377(2) 0.16143(15) 0.0336(5) Uani 1 1 d . . . . .
H2A H 0.0840 0.2462 0.1068 0.040 Uiso 1 1 calc R U . . .
H2B H 0.1787 0.2110 0.1439 0.040 Uiso 1 1 calc R U . . .
C3 C 0.09415(17) 0.1462(2) 0.22020(17) 0.0406(6) Uani 1 1 d . . . . .
H3A H 0.0382 0.1682 0.2336 0.049 Uiso 1 1 calc R U . . .
H3B H 0.0893 0.0702 0.1894 0.049 Uiso 1 1 calc R U . . .
C4 C 0.15559(18) 0.1371(2) 0.30528(17) 0.0436(6) Uani 1 1 d . . . . .
H4A H 0.2097 0.1079 0.2913 0.052 Uiso 1 1 calc R U . . .
H4B H 0.1342 0.0798 0.3448 0.052 Uiso 1 1 calc R U . . .
C5 C 0.17026(16) 0.2539(2) 0.35457(15) 0.0358(5) Uani 1 1 d . . . . .
C6 C 0.09371(18) 0.2803(3) 0.40032(18) 0.0483(7) Uani 1 1 d . . . . .
H6A H 0.1002 0.3572 0.4281 0.072 Uiso 1 1 calc R U . . .
H6B H 0.0893 0.2213 0.4457 0.072 Uiso 1 1 calc R U . . .
H6C H 0.0429 0.2792 0.3562 0.072 Uiso 1 1 calc R U . . .
C7 C 0.24497(19) 0.2387(3) 0.42803(18) 0.0514(7) Uani 1 1 d . . . . .
H7A H 0.2944 0.2161 0.4019 0.077 Uiso 1 1 calc R U . . .
H7B H 0.2323 0.1779 0.4691 0.077 Uiso 1 1 calc R U . . .
H7C H 0.2561 0.3121 0.4602 0.077 Uiso 1 1 calc R U . . .
C8 C 0.05334(14) 0.4154(2) 0.20963(17) 0.0381(6) Uani 1 1 d . . . . .
H8A H 0.0617 0.4889 0.2422 0.057 Uiso 1 1 calc R U . . .
H8B H 0.0181 0.3637 0.2394 0.057 Uiso 1 1 calc R U . . .
H8C H 0.0258 0.4306 0.1490 0.057 Uiso 1 1 calc R U . . .
C9 C 0.18506(15) 0.4330(2) 0.14843(15) 0.0358(5) Uani 1 1 d . . . . .
H9A H 0.2391 0.3975 0.1427 0.054 Uiso 1 1 calc R U . . .
H9B H 0.1943 0.5102 0.1752 0.054 Uiso 1 1 calc R U . . .
H9C H 0.1514 0.4403 0.0897 0.054 Uiso 1 1 calc R U . . .
Li1 Li 0.3172(3) 0.3562(4) 0.2948(3) 0.0458(11) Uani 1 1 d . . . . .
N2 N 0.23905(11) 0.64071(15) 0.40923(11) 0.0260(4) Uani 1 1 d . . . . .
C10 C 0.24567(14) 0.73878(19) 0.34715(15) 0.0295(5) Uani 1 1 d . . . . .
C11 C 0.27236(16) 0.8516(2) 0.39771(16) 0.0392(6) Uani 1 1 d . . . . .
H11A H 0.3311 0.8438 0.4270 0.047 Uiso 1 1 calc R U . . .
H11B H 0.2699 0.9167 0.3549 0.047 Uiso 1 1 calc R U . . .
C12 C 0.21760(18) 0.8803(2) 0.46692(18) 0.0454(6) Uani 1 1 d . . . . .
H12A H 0.1596 0.8953 0.4379 0.054 Uiso 1 1 calc R U . . .
H12B H 0.2387 0.9512 0.4997 0.054 Uiso 1 1 calc R U . . .
C13 C 0.21859(17) 0.7789(2) 0.53063(16) 0.0403(6) Uani 1 1 d . . . . .
H13A H 0.1806 0.7966 0.5740 0.048 Uiso 1 1 calc R U . . .
H13B H 0.2758 0.7702 0.5638 0.048 Uiso 1 1 calc R U . . .
C14 C 0.19167(14) 0.6630(2) 0.48437(14) 0.0315(5) Uani 1 1 d . . . . .
C15 C 0.09601(15) 0.6609(3) 0.45861(18) 0.0472(7) Uani 1 1 d . . . . .
H15A H 0.0794 0.5907 0.4240 0.071 Uiso 1 1 calc R U . . .
H15B H 0.0779 0.7299 0.4231 0.071 Uiso 1 1 calc R U . . .
H15C H 0.0696 0.6608 0.5124 0.071 Uiso 1 1 calc R U . . .
C16 C 0.21491(18) 0.5656(2) 0.55133(16) 0.0430(6) Uani 1 1 d . . . . .
H16A H 0.1979 0.4906 0.5238 0.064 Uiso 1 1 calc R U . . .
H16B H 0.1862 0.5778 0.6027 0.064 Uiso 1 1 calc R U . . .
H16C H 0.2756 0.5657 0.5705 0.064 Uiso 1 1 calc R U . . .
C17 C 0.16547(16) 0.7618(2) 0.28099(16) 0.0399(6) Uani 1 1 d . . . . .
H17A H 0.1473 0.6896 0.2497 0.060 Uiso 1 1 calc R U . . .
H17B H 0.1769 0.8208 0.2380 0.060 Uiso 1 1 calc R U . . .
H17C H 0.1212 0.7897 0.3131 0.060 Uiso 1 1 calc R U . . .
C18 C 0.31436(15) 0.7076(2) 0.29217(17) 0.0372(6) Uani 1 1 d . . . . .
H18A H 0.3677 0.6976 0.3316 0.056 Uiso 1 1 calc R U . . .
H18B H 0.3197 0.7702 0.2498 0.056 Uiso 1 1 calc R U . . .
H18C H 0.2996 0.6350 0.2599 0.056 Uiso 1 1 calc R U . . .
Li2 Li 0.3524(3) 0.5790(4) 0.4480(3) 0.0453(10) Uani 1 1 d . . . . .
N3 N 0.40734(14) 0.4400(2) 0.40327(17) 0.0552(6) Uani 1 1 d . . . . .
S1 S 0.55007(5) 0.30312(7) 0.44197(6) 0.0714(3) Uani 1 1 d . . . . .
O1 O 0.39236(12) 0.31699(18) 0.21078(14) 0.0576(5) Uani 1 1 d D . . . .
C19 C 0.46679(15) 0.3845(2) 0.42023(18) 0.0428(6) Uani 1 1 d . . . . .
C20 C 0.4187(6) 0.2111(5) 0.1801(6) 0.107(3) Uani 0.727(11) 1 d D U P A 1
H20A H 0.4805 0.2060 0.1932 0.128 Uiso 0.727(11) 1 calc R U P A 1
H20B H 0.4023 0.2066 0.1150 0.128 Uiso 0.727(11) 1 calc R U P A 1
C21 C 0.3819(4) 0.1150(5) 0.2216(6) 0.094(3) Uani 0.727(11) 1 d D U P A 1
H21A H 0.4014 0.0415 0.1994 0.141 Uiso 0.727(11) 1 calc R U P A 1
H21B H 0.3208 0.1193 0.2075 0.141 Uiso 0.727(11) 1 calc R U P A 1
H21C H 0.3987 0.1191 0.2859 0.141 Uiso 0.727(11) 1 calc R U P A 1
C20' C 0.4215(10) 0.2005(9) 0.2285(11) 0.074(5) Uani 0.273(11) 1 d D U P A 2
H20C H 0.4015 0.1706 0.2824 0.088 Uiso 0.273(11) 1 calc R U P A 2
H20D H 0.4835 0.1990 0.2386 0.088 Uiso 0.273(11) 1 calc R U P A 2
C21' C 0.3898(13) 0.1281(16) 0.1527(13) 0.114(7) Uani 0.273(11) 1 d D U P A 2
H21D H 0.4118 0.0490 0.1625 0.171 Uiso 0.273(11) 1 calc R U P A 2
H21E H 0.4076 0.1604 0.0992 0.171 Uiso 0.273(11) 1 calc R U P A 2
H21F H 0.3285 0.1261 0.1454 0.171 Uiso 0.273(11) 1 calc R U P A 2
C22 C 0.4439(4) 0.4117(7) 0.1889(4) 0.0744(19) Uani 0.775(13) 1 d D U P A 1
H22A H 0.5034 0.3903 0.2073 0.089 Uiso 0.775(13) 1 calc R U P A 1
H22B H 0.4324 0.4806 0.2240 0.089 Uiso 0.775(13) 1 calc R U P A 1
C23 C 0.4321(4) 0.4445(8) 0.0946(5) 0.101(3) Uani 0.775(13) 1 d D U P A 1
H23A H 0.4691 0.5098 0.0862 0.151 Uiso 0.775(13) 1 calc R U P A 1
H23B H 0.3738 0.4675 0.0757 0.151 Uiso 0.775(13) 1 calc R U P A 1
H23C H 0.4457 0.3781 0.0592 0.151 Uiso 0.775(13) 1 calc R U P A 1
C22' C 0.4542(11) 0.3628(14) 0.1669(17) 0.072(6) Uani 0.225(13) 1 d D U P A 2
H22C H 0.4588 0.3188 0.1121 0.086 Uiso 0.225(13) 1 calc R U P A 2
H22D H 0.5093 0.3634 0.2054 0.086 Uiso 0.225(13) 1 calc R U P A 2
C23' C 0.4230(10) 0.4824(12) 0.1466(17) 0.066(6) Uani 0.225(13) 1 d D U P A 2
H23D H 0.4651 0.5268 0.1206 0.099 Uiso 0.225(13) 1 calc R U P A 2
H23E H 0.4125 0.5204 0.2013 0.099 Uiso 0.225(13) 1 calc R U P A 2
H23F H 0.3709 0.4792 0.1044 0.099 Uiso 0.225(13) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9074(18) . ?
Cu1 N1 1.9175(18) . ?
Cu1 Li1 2.628(4) . ?
Cu1 Li2 2.729(4) . ?
N1 C5 1.487(3) . ?
N1 C1 1.490(3) . ?
N1 Li1 2.015(4) . ?
C1 C9 1.523(3) . ?
C1 C2 1.537(3) . ?
C1 C8 1.546(3) . ?
C2 C3 1.516(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.514(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.540(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.529(3) . ?
C5 C6 1.539(4) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Li1 O1 1.947(5) . ?
Li1 N3 2.250(5) . ?
Li1 C20' 2.754(15) . ?
Li1 Li2 3.458(6) . ?
N2 C10 1.487(3) . ?
N2 C14 1.494(3) . ?
N2 Li2 1.970(4) . ?
C10 C18 1.532(3) . ?
C10 C11 1.538(3) . ?
C10 C17 1.541(3) . ?
C11 C12 1.513(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.517(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.540(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.524(3) . ?
C14 C15 1.536(3) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Li2 2.789(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Li2 N3 1.998(5) . ?
Li2 S1 2.518(4) 3_666 ?
N3 C19 1.149(3) . ?
S1 C19 1.631(3) . ?
S1 Li2 2.518(4) 3_666 ?
O1 C22' 1.388(9) . ?
O1 C20 1.394(6) . ?
O1 C20' 1.432(9) . ?
O1 C22 1.441(5) . ?
C20 C21 1.446(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20' C21' 1.454(10) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 C23 1.473(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22' C23' 1.481(10) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 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
N2 Cu1 N1 172.64(7) . . ?
N2 Cu1 Li1 123.09(11) . . ?
N1 Cu1 Li1 49.67(11) . . ?
N2 Cu1 Li2 46.20(11) . . ?
N1 Cu1 Li2 126.69(11) . . ?
Li1 Cu1 Li2 80.40(13) . . ?
C5 N1 C1 116.18(17) . . ?
C5 N1 Cu1 113.55(13) . . ?
C1 N1 Cu1 111.17(13) . . ?
C5 N1 Li1 111.9(2) . . ?
C1 N1 Li1 116.04(19) . . ?
Cu1 N1 Li1 83.82(15) . . ?
N1 C1 C9 107.60(17) . . ?
N1 C1 C2 111.66(17) . . ?
C9 C1 C2 107.31(18) . . ?
N1 C1 C8 114.12(18) . . ?
C9 C1 C8 106.47(19) . . ?
C2 C1 C8 109.32(18) . . ?
C3 C2 C1 112.88(19) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 108.8(2) . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 C5 113.0(2) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C7 107.0(2) . . ?
N1 C5 C6 114.9(2) . . ?
C7 C5 C6 106.8(2) . . ?
N1 C5 C4 111.48(19) . . ?
C7 C5 C4 107.7(2) . . ?
C6 C5 C4 108.6(2) . . ?
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 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 Li1 N1 135.4(3) . . ?
O1 Li1 N3 100.68(19) . . ?
N1 Li1 N3 123.7(2) . . ?
O1 Li1 Cu1 150.9(3) . . ?
N1 Li1 Cu1 46.51(10) . . ?
N3 Li1 Cu1 83.40(15) . . ?
O1 Li1 C20' 29.6(4) . . ?
N1 Li1 C20' 129.4(4) . . ?
N3 Li1 C20' 100.7(3) . . ?
Cu1 Li1 C20' 175.8(3) . . ?
O1 Li1 Li2 124.2(2) . . ?
N1 Li1 Li2 95.60(18) . . ?
N3 Li1 Li2 33.15(11) . . ?
Cu1 Li1 Li2 51.09(10) . . ?
C20' Li1 Li2 133.1(3) . . ?
C10 N2 C14 116.97(17) . . ?
C10 N2 Cu1 113.81(13) . . ?
C14 N2 Cu1 112.09(14) . . ?
C10 N2 Li2 108.15(19) . . ?
C14 N2 Li2 113.07(19) . . ?
Cu1 N2 Li2 89.46(15) . . ?
N2 C10 C18 107.41(18) . . ?
N2 C10 C11 111.21(18) . . ?
C18 C10 C11 107.53(19) . . ?
N2 C10 C17 114.44(19) . . ?
C18 C10 C17 106.75(19) . . ?
C11 C10 C17 109.16(19) . . ?
C12 C11 C10 112.6(2) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 109.3(2) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 C14 113.3(2) . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N2 C14 C16 106.61(18) . . ?
N2 C14 C15 114.39(18) . . ?
C16 C14 C15 107.2(2) . . ?
N2 C14 C13 111.01(19) . . ?
C16 C14 C13 107.74(18) . . ?
C15 C14 C13 109.5(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 Li2 75.02(15) . . ?
C10 C18 H18A 109.5 . . ?
Li2 C18 H18A 49.8 . . ?
C10 C18 H18B 109.5 . . ?
Li2 C18 H18B 157.2 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
Li2 C18 H18C 89.0 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 Li2 N3 128.7(2) . . ?
N2 Li2 S1 117.8(2) . 3_666 ?
N3 Li2 S1 113.17(19) . 3_666 ?
N2 Li2 Cu1 44.33(10) . . ?
N3 Li2 Cu1 85.62(17) . . ?
S1 Li2 Cu1 160.66(19) 3_666 . ?
N2 Li2 C18 58.51(13) . . ?
N3 Li2 C18 100.6(2) . . ?
S1 Li2 C18 108.60(18) 3_666 . ?
Cu1 Li2 C18 70.36(11) . . ?
N2 Li2 Li1 90.73(17) . . ?
N3 Li2 Li1 38.01(12) . . ?
S1 Li2 Li1 150.75(17) 3_666 . ?
Cu1 Li2 Li1 48.52(10) . . ?
C18 Li2 Li1 79.81(14) . . ?
C19 N3 Li2 140.0(2) . . ?
C19 N3 Li1 110.7(2) . . ?
Li2 N3 Li1 108.84(19) . . ?
C19 S1 Li2 103.92(13) . 3_666 ?
C22' O1 C20' 101.9(10) . . ?
C20 O1 C22 111.4(5) . . ?
C22' O1 Li1 142.7(9) . . ?
C20 O1 Li1 132.5(4) . . ?
C20' O1 Li1 108.2(9) . . ?
C22 O1 Li1 114.7(4) . . ?
N3 C19 S1 178.3(3) . . ?
O1 C20 C21 110.7(5) . . ?
O1 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C20' C21' 108.6(11) . . ?
C21' C20' Li1 120.2(11) . . ?
O1 C20' H20C 110.0 . . ?
C21' C20' H20C 110.0 . . ?
Li1 C20' H20C 68.0 . . ?
O1 C20' H20D 110.0 . . ?
C21' C20' H20D 110.0 . . ?
Li1 C20' H20D 127.9 . . ?
H20C C20' H20D 108.4 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O1 C22 C23 115.2(5) . . ?
O1 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
O1 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C22' C23' 101.9(11) . . ?
O1 C22' H22C 111.4 . . ?
C23' C22' H22C 111.4 . . ?
O1 C22' H22D 111.4 . . ?
C23' C22' H22D 111.4 . . ?
H22C C22' H22D 109.3 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_aw1515
_database_code_depnum_ccdc_archive 'CCDC 1429486'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H92 Cu2 Li4 N6 O2'
_chemical_formula_sum            'C48 H92 Cu2 Li4 N6 O2'
_chemical_formula_weight         940.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   9.0869(4)
_cell_length_b                   11.3341(5)
_cell_length_c                   13.6040(6)
_cell_angle_alpha                86.210(2)
_cell_angle_beta                 76.776(2)
_cell_angle_gamma                82.219(2)
_cell_volume                     1350.49(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8601
_cell_measurement_theta_min      3.339
_cell_measurement_theta_max      66.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.258
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           ?

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13834
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.339
_diffrn_reflns_theta_max         66.540
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             4736
_reflns_number_gt                4070
_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 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.1151P)²+2.4031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4736
_refine_ls_number_parameters     393
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1991
_refine_ls_wR_factor_gt          0.1896
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.098

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
Cu1 Cu 0.27727(6) 0.62825(4) 0.77795(4) 0.0294(2) Uani 1 1 d . U . . .
Li1 Li 0.5092(8) 0.7749(6) 0.7187(5) 0.0396(16) Uani 1 1 d . U . . .
Li2 Li 0.3818(10) 0.5017(7) 0.5907(6) 0.055(2) Uani 1 1 d . U . . .
N1 N 0.3334(3) 0.7649(2) 0.83463(19) 0.0187(6) Uani 1 1 d . U . . .
C1 C 0.3886(4) 0.7332(3) 0.9287(3) 0.0255(7) Uani 1 1 d . U . . .
C2 C 0.4259(5) 0.8417(3) 0.9750(3) 0.0347(9) Uani 1 1 d . U . . .
H2A H 0.4499 0.8176 1.0414 0.042 Uiso 1 1 calc R U . . .
H2B H 0.5175 0.8705 0.9307 0.042 Uiso 1 1 calc R U . . .
C3 C 0.2960(5) 0.9422(3) 0.9888(3) 0.0384(9) Uani 1 1 d . U . . .
H3A H 0.2057 0.9166 1.0371 0.046 Uiso 1 1 calc R U . . .
H3B H 0.3260 1.0120 1.0161 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2584(5) 0.9750(3) 0.8873(3) 0.0410(10) Uani 1 1 d . U . . .
H4A H 0.3474 1.0058 0.8415 0.049 Uiso 1 1 calc R U . . .
H4B H 0.1723 1.0398 0.8956 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2164(4) 0.8706(3) 0.8384(3) 0.0298(8) Uani 1 1 d . U . . .
C6 C 0.0545(5) 0.8467(4) 0.8904(4) 0.0469(11) Uani 1 1 d . U . . .
H6A H 0.0475 0.8330 0.9631 0.070 Uiso 1 1 calc R U . . .
H6B H 0.0304 0.7760 0.8624 0.070 Uiso 1 1 calc R U . . .
H6C H -0.0180 0.9156 0.8789 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2170(6) 0.9091(4) 0.7275(4) 0.0504(12) Uani 1 1 d . U . . .
H7A H 0.3165 0.9335 0.6945 0.076 Uiso 1 1 calc R U . . .
H7B H 0.1373 0.9761 0.7253 0.076 Uiso 1 1 calc R U . . .
H7C H 0.1977 0.8421 0.6922 0.076 Uiso 1 1 calc R U . . .
C8 C 0.2789(6) 0.6666(4) 1.0117(3) 0.0424(10) Uani 1 1 d . U . . .
H8A H 0.1890 0.7219 1.0404 0.064 Uiso 1 1 calc R U . . .
H8B H 0.3313 0.6354 1.0653 0.064 Uiso 1 1 calc R U . . .
H8C H 0.2472 0.6004 0.9820 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5357(5) 0.6466(4) 0.9005(4) 0.0446(10) Uani 1 1 d . U . . .
H9A H 0.6100 0.6843 0.8485 0.067 Uiso 1 1 calc R U . . .
H9B H 0.5131 0.5740 0.8745 0.067 Uiso 1 1 calc R U . . .
H9C H 0.5777 0.6260 0.9605 0.067 Uiso 1 1 calc R U . . .
N3 N 0.587(2) 0.5878(19) 0.5398(14) 0.051(4) Uani 0.62(6) 1 d . U P A 1
C19 C 0.568(2) 0.6500(19) 0.6034(14) 0.042(4) Uani 0.62(6) 1 d . U P A 1
N3' N 0.540(3) 0.618(2) 0.5168(16) 0.038(5) Uani 0.38(6) 1 d . U P A 2
C19' C 0.526(3) 0.678(2) 0.5837(16) 0.030(5) Uani 0.38(6) 1 d . U P A 2
N2 N 0.2280(3) 0.4948(2) 0.7165(2) 0.0214(6) Uani 0.384(19) 1 d D U P A 1
C15 C 0.143(2) 0.3881(18) 0.8854(8) 0.050(5) Uani 0.384(19) 1 d D U P A 1
H15A H 0.1750 0.4498 0.9200 0.075 Uiso 0.384(19) 1 calc R U P A 1
H15B H 0.1598 0.3107 0.9203 0.075 Uiso 0.384(19) 1 calc R U P A 1
H15C H 0.0340 0.4072 0.8858 0.075 Uiso 0.384(19) 1 calc R U P A 1
C16 C 0.401(2) 0.3579(14) 0.7829(14) 0.046(4) Uani 0.384(19) 1 d D U P A 1
H16A H 0.4258 0.4203 0.8208 0.069 Uiso 0.384(19) 1 calc R U P A 1
H16B H 0.4656 0.3573 0.7145 0.069 Uiso 0.384(19) 1 calc R U P A 1
H16C H 0.4190 0.2803 0.8172 0.069 Uiso 0.384(19) 1 calc R U P A 1
C14 C 0.234(2) 0.3827(11) 0.7770(9) 0.026(4) Uani 0.384(19) 1 d D U P A 1
C13 C 0.187(2) 0.2844(13) 0.7236(12) 0.041(4) Uani 0.384(19) 1 d D U P A 1
H13A H 0.2691 0.2636 0.6634 0.049 Uiso 0.384(19) 1 calc R U P A 1
H13B H 0.1811 0.2128 0.7696 0.049 Uiso 0.384(19) 1 calc R U P A 1
C12 C 0.042(2) 0.3111(16) 0.6911(12) 0.033(4) Uani 0.384(19) 1 d D U P A 1
H12A H -0.0431 0.3220 0.7510 0.039 Uiso 0.384(19) 1 calc R U P A 1
H12B H 0.0270 0.2439 0.6532 0.039 Uiso 0.384(19) 1 calc R U P A 1
C11 C 0.045(2) 0.4235(14) 0.6247(13) 0.032(4) Uani 0.384(19) 1 d D U P A 1
H11A H -0.0563 0.4457 0.6092 0.038 Uiso 0.384(19) 1 calc R U P A 1
H11B H 0.1198 0.4071 0.5600 0.038 Uiso 0.384(19) 1 calc R U P A 1
C10 C 0.0884(15) 0.5308(13) 0.6734(12) 0.029(4) Uani 0.384(19) 1 d D U P A 1
C17 C -0.0582(16) 0.580(2) 0.7505(16) 0.059(5) Uani 0.384(19) 1 d D U P A 1
H17A H -0.1385 0.6091 0.7145 0.088 Uiso 0.384(19) 1 calc R U P A 1
H17B H -0.0362 0.6450 0.7865 0.088 Uiso 0.384(19) 1 calc R U P A 1
H17C H -0.0921 0.5158 0.7990 0.088 Uiso 0.384(19) 1 calc R U P A 1
C18 C 0.120(3) 0.6267(13) 0.5921(14) 0.048(4) Uani 0.384(19) 1 d D U P A 1
H18A H 0.1913 0.5923 0.5326 0.072 Uiso 0.384(19) 1 calc R U P A 1
H18B H 0.1651 0.6893 0.6172 0.072 Uiso 0.384(19) 1 calc R U P A 1
H18C H 0.0247 0.6609 0.5738 0.072 Uiso 0.384(19) 1 calc R U P A 1
N2' N 0.2280(3) 0.4948(2) 0.7165(2) 0.0214(6) Uani 0.616(19) 1 d D U P A 2
C15' C 0.226(2) 0.3558(10) 0.8749(8) 0.066(4) Uani 0.616(19) 1 d D U P A 2
H15D H 0.2787 0.2814 0.8981 0.099 Uiso 0.616(19) 1 calc R U P A 2
H15E H 0.1166 0.3509 0.8890 0.099 Uiso 0.616(19) 1 calc R U P A 2
H15F H 0.2454 0.4226 0.9105 0.099 Uiso 0.616(19) 1 calc R U P A 2
C16' C 0.4580(15) 0.3655(11) 0.7423(12) 0.061(3) Uani 0.616(19) 1 d D U P A 2
H16D H 0.5025 0.3671 0.6696 0.091 Uiso 0.616(19) 1 calc R U P A 2
H16E H 0.4963 0.2904 0.7732 0.091 Uiso 0.616(19) 1 calc R U P A 2
H16F H 0.4864 0.4325 0.7729 0.091 Uiso 0.616(19) 1 calc R U P A 2
C14' C 0.2870(16) 0.3753(7) 0.7598(8) 0.037(3) Uani 0.616(19) 1 d D U P A 2
C13' C 0.2499(16) 0.2702(7) 0.7079(8) 0.037(2) Uani 0.616(19) 1 d D U P A 2
H13C H 0.3134 0.2663 0.6383 0.045 Uiso 0.616(19) 1 calc R U P A 2
H13D H 0.2773 0.1953 0.7449 0.045 Uiso 0.616(19) 1 calc R U P A 2
C12' C 0.0876(15) 0.2788(11) 0.7034(10) 0.045(3) Uani 0.616(19) 1 d D U P A 2
H12C H 0.0234 0.2744 0.7726 0.054 Uiso 0.616(19) 1 calc R U P A 2
H12D H 0.0716 0.2115 0.6658 0.054 Uiso 0.616(19) 1 calc R U P A 2
C11' C 0.0427(15) 0.3947(11) 0.6515(11) 0.046(4) Uani 0.616(19) 1 d D U P A 2
H11C H -0.0669 0.4007 0.6512 0.056 Uiso 0.616(19) 1 calc R U P A 2
H11D H 0.1003 0.3941 0.5803 0.056 Uiso 0.616(19) 1 calc R U P A 2
C10' C 0.0709(9) 0.5054(10) 0.7006(9) 0.032(3) Uani 0.616(19) 1 d D U P A 2
C17' C -0.0534(12) 0.5299(12) 0.7980(11) 0.066(4) Uani 0.616(19) 1 d D U P A 2
H17D H -0.0608 0.4568 0.8406 0.099 Uiso 0.616(19) 1 calc R U P A 2
H17E H -0.1516 0.5562 0.7802 0.099 Uiso 0.616(19) 1 calc R U P A 2
H17F H -0.0267 0.5922 0.8350 0.099 Uiso 0.616(19) 1 calc R U P A 2
C18' C 0.0579(14) 0.6155(9) 0.6311(10) 0.050(3) Uani 0.616(19) 1 d D U P A 2
H18D H 0.1354 0.6043 0.5681 0.074 Uiso 0.616(19) 1 calc R U P A 2
H18E H 0.0734 0.6853 0.6645 0.074 Uiso 0.616(19) 1 calc R U P A 2
H18F H -0.0436 0.6276 0.6159 0.074 Uiso 0.616(19) 1 calc R U P A 2
O1 O 0.6581(4) 0.8873(3) 0.6750(2) 0.0516(8) Uani 1 1 d . U . B 1
C20 C 0.7616(6) 0.9247(5) 0.7278(4) 0.0559(12) Uani 1 1 d . U . . .
H20A H 0.8670 0.8912 0.6962 0.067 Uiso 1 1 calc R U . B 1
H20B H 0.7381 0.8942 0.7988 0.067 Uiso 1 1 calc R U . B 1
C21 C 0.7500(7) 1.0580(5) 0.7250(4) 0.0629(14) Uani 1 1 d . U . . .
H21A H 0.6472 1.0910 0.7619 0.075 Uiso 1 1 calc R U . . .
H21B H 0.8255 1.0825 0.7593 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7781(10) 1.1072(6) 0.6185(6) 0.089(2) Uani 1 1 d . U . . .
H22A H 0.8844 1.0810 0.5833 0.107 Uiso 1 1 calc R U . . .
H22B H 0.7633 1.1954 0.6183 0.107 Uiso 1 1 calc R U . . .
C24 C 0.6935(10) 0.9255(7) 0.5704(4) 0.089(2) Uani 1 1 d . U . . .
H24A H 0.6261 0.8936 0.5336 0.106 Uiso 1 1 calc R U . B 1
H24B H 0.8004 0.8958 0.5390 0.106 Uiso 1 1 calc R U . B 1
C23 C 0.6696(11) 1.0640(8) 0.5644(6) 0.106(3) Uani 1 1 d . U . . .
H23A H 0.6902 1.0933 0.4930 0.127 Uiso 1 1 calc R U . . .
H23B H 0.5632 1.0939 0.5969 0.127 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
Cu1 N2 1.926(3) . ?
Cu1 N1 1.950(3) . ?
Cu1 Li1 2.801(6) . ?
Cu1 Li2 2.908(7) . ?
Li1 O1 1.951(7) . ?
Li1 N1 1.981(7) . ?
Li1 C19 2.111(13) . ?
Li1 C19' 2.17(2) . ?
Li2 N2 1.951(7) . ?
Li2 N3' 2.003(16) 2_666 ?
Li2 N3 2.047(14) 2_666 ?
Li2 N3' 2.118(16) . ?
Li2 N3 2.171(13) . ?
Li2 C19' 2.522(19) . ?
Li2 C19 2.579(15) . ?
Li2 C18 2.59(2) . ?
Li2 C10 2.631(16) . ?
Li2 C16' 2.658(17) . ?
Li2 C14' 2.661(13) . ?
N1 C1 1.484(4) . ?
N1 C5 1.486(4) . ?
C1 C2 1.529(5) . ?
C1 C9 1.535(5) . ?
C1 C8 1.554(5) . ?
C2 C3 1.514(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.509(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.527(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.531(6) . ?
C5 C7 1.541(6) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N3 C19 1.120(15) . ?
N3 Li2 2.047(14) 2_666 ?
N3' C19' 1.15(2) . ?
N3' Li2 2.003(16) 2_666 ?
N2 C14 1.468(11) . ?
N2 C10 1.513(12) . ?
C15 C14 1.519(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C14 1.525(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 C13 1.526(13) . ?
C13 C12 1.470(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 C11 1.512(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 C10 1.557(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 C18 1.505(16) . ?
C10 C17 1.555(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15' C14' 1.548(13) . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' C14' 1.507(14) . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C14' C13' 1.536(9) . ?
C13' C12' 1.480(13) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C12' C11' 1.501(14) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C11' C10' 1.537(10) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C10' C18' 1.523(13) . ?
C10' C17' 1.546(11) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
O1 C20 1.427(6) . ?
O1 C24 1.437(7) . ?
C20 C21 1.499(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.496(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.505(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C23 1.554(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 177.49(11) . . ?
N2 Cu1 Li1 132.54(15) . . ?
N1 Cu1 Li1 45.00(15) . . ?
N2 Cu1 Li2 41.74(16) . . ?
N1 Cu1 Li2 135.78(16) . . ?
Li1 Cu1 Li2 90.92(19) . . ?
O1 Li1 N1 134.3(4) . . ?
O1 Li1 C19 103.4(4) . . ?
N1 Li1 C19 122.3(5) . . ?
N1 Li1 C19' 120.2(6) . . ?
O1 Li1 Cu1 175.3(4) . . ?
N1 Li1 Cu1 44.11(15) . . ?
C19 Li1 Cu1 78.3(4) . . ?
C19' Li1 Cu1 77.2(5) . . ?
N2 Li2 N3 130.5(5) . 2_666 ?
N3' Li2 N3' 91.5(6) 2_666 . ?
N2 Li2 N3 135.2(5) . . ?
N3 Li2 N3 94.1(5) 2_666 . ?
N3' Li2 C19' 117.4(6) 2_666 . ?
N3' Li2 C19' 26.9(5) . . ?
N2 Li2 C19 110.2(4) . . ?
N3 Li2 C19 119.3(5) 2_666 . ?
N3 Li2 C19 25.5(4) . . ?
N2 Li2 C18 63.9(5) . . ?
N3 Li2 C18 100.5(10) 2_666 . ?
N3 Li2 C18 118.6(9) . . ?
C19 Li2 C18 106.7(8) . . ?
N2 Li2 C10 34.7(4) . . ?
N3 Li2 C10 108.1(7) 2_666 . ?
N3 Li2 C10 146.0(7) . . ?
C19 Li2 C10 124.4(6) . . ?
C18 Li2 C10 33.5(4) . . ?
N3' Li2 C16' 96.8(11) 2_666 . ?
N3' Li2 C16' 116.3(12) . . ?
C19' Li2 C16' 103.6(9) . . ?
N3' Li2 C14' 105.4(8) 2_666 . ?
N3' Li2 C14' 145.1(10) . . ?
C19' Li2 C14' 123.2(7) . . ?
C16' Li2 C14' 32.9(3) . . ?
C1 N1 C5 116.1(2) . . ?
C1 N1 Cu1 112.7(2) . . ?
C5 N1 Cu1 112.3(2) . . ?
C1 N1 Li1 109.8(3) . . ?
C5 N1 Li1 112.4(3) . . ?
Cu1 N1 Li1 90.9(2) . . ?
N1 C1 C2 112.3(3) . . ?
N1 C1 C9 107.2(3) . . ?
C2 C1 C9 108.1(3) . . ?
N1 C1 C8 114.6(3) . . ?
C2 C1 C8 108.4(3) . . ?
C9 C1 C8 105.8(3) . . ?
C3 C2 C1 112.4(3) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 C5 113.3(3) . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N1 C5 C4 111.7(3) . . ?
N1 C5 C6 114.4(3) . . ?
C4 C5 C6 109.5(3) . . ?
N1 C5 C7 105.9(3) . . ?
C4 C5 C7 107.1(3) . . ?
C6 C5 C7 107.9(4) . . ?
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 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 N3 Li2 170.9(14) . 2_666 ?
C19 N3 Li2 98.1(8) . . ?
Li2 N3 Li2 85.9(5) 2_666 . ?
N3 C19 Li1 173.7(13) . . ?
N3 C19 Li2 56.5(7) . . ?
Li1 C19 Li2 120.1(6) . . ?
C19' N3' Li2 164(2) . 2_666 ?
C19' N3' Li2 96.6(12) . . ?
Li2 N3' Li2 88.5(6) 2_666 . ?
N3' C19' Li1 174.0(15) . . ?
N3' C19' Li2 56.5(10) . . ?
Li1 C19' Li2 120.3(8) . . ?
C14 N2 C10 117.4(8) . . ?
C14 N2 Cu1 114.4(5) . . ?
C10 N2 Cu1 110.4(5) . . ?
C14 N2 Li2 116.6(7) . . ?
C10 N2 Li2 98.0(7) . . ?
Cu1 N2 Li2 97.2(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C14 C15 116.0(11) . . ?
N2 C14 C16 103.1(9) . . ?
C15 C14 C16 106.2(11) . . ?
N2 C14 C13 110.1(10) . . ?
C15 C14 C13 109.7(11) . . ?
C16 C14 C13 111.6(12) . . ?
C12 C13 C14 116.6(12) . . ?
C12 C13 H13A 108.1 . . ?
C14 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C13 C12 C11 109.4(12) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C12 C11 C10 113.5(12) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C18 C10 N2 109.6(10) . . ?
C18 C10 C17 106.7(12) . . ?
N2 C10 C17 115.5(11) . . ?
C18 C10 C11 107.7(11) . . ?
N2 C10 C11 111.1(10) . . ?
C17 C10 C11 105.8(11) . . ?
C18 C10 Li2 71.9(9) . . ?
N2 C10 Li2 47.3(5) . . ?
C17 C10 Li2 155.9(9) . . ?
C11 C10 Li2 97.2(9) . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 Li2 74.6(7) . . ?
C10 C18 H18A 109.5 . . ?
Li2 C18 H18A 54.2 . . ?
C10 C18 H18B 109.5 . . ?
Li2 C18 H18B 84.1 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
Li2 C18 H18C 162.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14' C16' Li2 73.6(5) . . ?
C14' C16' H16D 109.5 . . ?
Li2 C16' H16D 48.2 . . ?
C14' C16' H16E 109.5 . . ?
Li2 C16' H16E 153.9 . . ?
H16D C16' H16E 109.5 . . ?
C14' C16' H16F 109.5 . . ?
Li2 C16' H16F 92.9 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C16' C14' C13' 107.0(9) . . ?
C16' C14' C15' 106.5(9) . . ?
C13' C14' C15' 107.2(8) . . ?
C16' C14' Li2 73.4(7) . . ?
C13' C14' Li2 95.9(6) . . ?
C15' C14' Li2 155.4(6) . . ?
C12' C13' C14' 113.3(8) . . ?
C12' C13' H13C 108.9 . . ?
C14' C13' H13C 108.9 . . ?
C12' C13' H13D 108.9 . . ?
C14' C13' H13D 108.9 . . ?
H13C C13' H13D 107.7 . . ?
C13' C12' C11' 109.5(8) . . ?
C13' C12' H12C 109.8 . . ?
C11' C12' H12C 109.8 . . ?
C13' C12' H12D 109.8 . . ?
C11' C12' H12D 109.8 . . ?
H12C C12' H12D 108.2 . . ?
C12' C11' C10' 114.1(9) . . ?
C12' C11' H11C 108.7 . . ?
C10' C11' H11C 108.7 . . ?
C12' C11' H11D 108.7 . . ?
C10' C11' H11D 108.7 . . ?
H11C C11' H11D 107.6 . . ?
C18' C10' C11' 110.8(8) . . ?
C18' C10' C17' 106.5(8) . . ?
C11' C10' C17' 109.4(8) . . ?
C10' C17' H17D 109.5 . . ?
C10' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C10' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C10' C18' H18D 109.5 . . ?
C10' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C10' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C20 O1 C24 111.0(4) . . ?
C20 O1 Li1 129.3(4) . . ?
C24 O1 Li1 118.7(4) . . ?
O1 C20 C21 110.4(4) . . ?
O1 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
O1 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 110.9(5) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 109.5(5) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
O1 C24 C23 108.2(5) . . ?
O1 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O1 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C22 C23 C24 107.6(6) . . ?
C22 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
C22 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?

_shelxl_version_number           2013-4

