# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H58 Cu2 Li2 N2'
_chemical_formula_sum            'C36 H58 Cu2 Li2 N2'
_chemical_formula_weight         659.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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                   8.3840(3)
_cell_length_b                   9.5243(4)
_cell_length_c                   11.9220(3)
_cell_angle_alpha                110.603(3)
_cell_angle_beta                 98.264(3)
_cell_angle_gamma                93.229(3)
_cell_volume                     875.96(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173
_cell_measurement_reflns_used    9324
_cell_measurement_theta_min      4.0150
_cell_measurement_theta_max      71.2216

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.664
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.2556
_diffrn_reflns_number            11403
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_av_R_equivalents  0.0116
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.023
_diffrn_reflns_theta_max         71.442
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3350
_reflns_number_gt                3174
_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       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0400P)²+0.3776P] 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         3350
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.05249(2) 0.31135(2) 0.53300(2) 0.02407(9) Uani 1 1 d . . . . .
Li1 Li 0.1340(3) 0.5771(3) 0.7288(2) 0.0316(5) Uani 1 1 d . . . . .
N1 N 0.15007(14) 0.36291(13) 0.70105(10) 0.0225(2) Uani 1 1 d . . . . .
C2 C 0.03988(18) 0.30727(16) 0.76797(13) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.1195(2) 0.34449(19) 0.90107(14) 0.0348(3) Uani 1 1 d . . . . .
H3A H 0.1291 0.4551 0.9451 0.042 Uiso 1 1 calc R U . . .
H3B H 0.0485 0.2962 0.9400 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2868(2) 0.2914(2) 0.91303(16) 0.0430(4) Uani 1 1 d . . . . .
H4A H 0.3354 0.3217 1.0000 0.052 Uiso 1 1 calc R U . . .
H4B H 0.2779 0.1800 0.8752 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3930(2) 0.3626(2) 0.84973(15) 0.0378(4) Uani 1 1 d . . . . .
H5A H 0.5011 0.3262 0.8550 0.045 Uiso 1 1 calc R U . . .
H5B H 0.4080 0.4735 0.8927 0.045 Uiso 1 1 calc R U . . .
C6 C 0.32072(18) 0.32585(17) 0.71500(13) 0.0276(3) Uani 1 1 d . . . . .
C7 C -0.10972(18) 0.39311(18) 0.76954(14) 0.0318(3) Uani 1 1 d . . . . .
H7A H -0.0756 0.5020 0.8074 0.048 Uiso 1 1 calc R U . . .
H7B H -0.1831 0.3632 0.8162 0.048 Uiso 1 1 calc R U . . .
H7C H -0.1660 0.3690 0.6859 0.048 Uiso 1 1 calc R U . . .
C8 C -0.0216(2) 0.13749(18) 0.70811(16) 0.0391(4) Uani 1 1 d . . . . .
H8A H -0.0716 0.1141 0.6231 0.059 Uiso 1 1 calc R U . . .
H8B H -0.1020 0.1120 0.7521 0.059 Uiso 1 1 calc R U . . .
H8C H 0.0698 0.0784 0.7111 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3423(2) 0.16128(19) 0.63973(17) 0.0408(4) Uani 1 1 d . . . . .
H9A H 0.2958 0.1380 0.5541 0.061 Uiso 1 1 calc R U . . .
H9B H 0.2867 0.0926 0.6703 0.061 Uiso 1 1 calc R U . . .
H9C H 0.4581 0.1488 0.6470 0.061 Uiso 1 1 calc R U . . .
C10 C 0.42025(18) 0.42680(19) 0.66874(15) 0.0333(3) Uani 1 1 d . . . . .
H10A H 0.4101 0.5329 0.7143 0.050 Uiso 1 1 calc R U . . .
H10B H 0.3799 0.4028 0.5820 0.050 Uiso 1 1 calc R U . . .
H10C H 0.5345 0.4093 0.6803 0.050 Uiso 1 1 calc R U . . .
C11 C -0.04995(17) 0.25471(15) 0.36689(13) 0.0232(3) Uani 1 1 d . . . . .
C12 C 0.03854(17) 0.23196(15) 0.27032(13) 0.0247(3) Uani 1 1 d . . . . .
C13 C -0.03859(18) 0.18643(16) 0.14900(13) 0.0269(3) Uani 1 1 d . . . . .
H13A H 0.0255 0.1728 0.0872 0.032 Uiso 1 1 calc R U . . .
C14 C -0.20731(18) 0.16054(16) 0.11652(13) 0.0284(3) Uani 1 1 d . . . . .
C15 C -0.29652(18) 0.18005(16) 0.20984(14) 0.0280(3) Uani 1 1 d . . . . .
H15A H -0.4115 0.1620 0.1902 0.034 Uiso 1 1 calc R U . . .
C16 C -0.22145(17) 0.22551(16) 0.33184(13) 0.0252(3) Uani 1 1 d . . . . .
C17 C 0.22166(18) 0.25623(19) 0.29762(14) 0.0327(3) Uani 1 1 d . . . . .
H17A H 0.2628 0.1759 0.3232 0.049 Uiso 1 1 calc R U . . .
H17B H 0.2578 0.3543 0.3630 0.049 Uiso 1 1 calc R U . . .
H17C H 0.2632 0.2542 0.2244 0.049 Uiso 1 1 calc R U . . .
C18 C -0.2896(2) 0.1120(2) -0.01450(15) 0.0432(4) Uani 1 1 d . . . . .
H18A H -0.3110 0.0016 -0.0498 0.065 Uiso 1 1 calc R U . . .
H18B H -0.2189 0.1470 -0.0604 0.065 Uiso 1 1 calc R U . . .
H18C H -0.3922 0.1559 -0.0185 0.065 Uiso 1 1 calc R U . . .
C19 C -0.32741(19) 0.24637(19) 0.42741(14) 0.0333(3) Uani 1 1 d . . . . .
H19A H -0.4412 0.2159 0.3878 0.050 Uiso 1 1 calc R U . . .
H19B H -0.3138 0.3528 0.4813 0.050 Uiso 1 1 calc R U . . .
H19C H -0.2960 0.1840 0.4752 0.050 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 C11 1.9124(14) . ?
Cu1 N1 1.9277(11) . ?
Cu1 Li1 2.740(3) . ?
Li1 N1 1.964(3) . ?
Li1 C11 2.355(3) 2_566 ?
Li1 C16 2.356(3) 2_566 ?
Li1 C12 2.385(3) 2_566 ?
Li1 C15 2.431(3) 2_566 ?
Li1 C13 2.463(3) 2_566 ?
Li1 C14 2.506(3) 2_566 ?
N1 C2 1.4916(18) . ?
N1 C6 1.4930(18) . ?
C2 C7 1.534(2) . ?
C2 C3 1.537(2) . ?
C2 C8 1.542(2) . ?
C3 C4 1.522(2) . ?
C4 C5 1.519(2) . ?
C5 C6 1.540(2) . ?
C6 C10 1.530(2) . ?
C6 C9 1.544(2) . ?
C11 C12 1.418(2) . ?
C11 C16 1.421(2) . ?
C11 Li1 2.355(3) 2_566 ?
C12 C13 1.399(2) . ?
C12 C17 1.510(2) . ?
C12 Li1 2.385(3) 2_566 ?
C13 C14 1.396(2) . ?
C13 Li1 2.462(3) 2_566 ?
C14 C15 1.393(2) . ?
C14 C18 1.508(2) . ?
C14 Li1 2.506(3) 2_566 ?
C15 C16 1.401(2) . ?
C15 Li1 2.431(3) 2_566 ?
C16 C19 1.509(2) . ?
C16 Li1 2.356(3) 2_566 ?

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
C11 Cu1 N1 177.85(5) . . ?
C11 Cu1 Li1 135.57(7) . . ?
N1 Cu1 Li1 45.78(6) . . ?
N1 Li1 C11 143.59(14) . 2_566 ?
N1 Li1 C16 142.65(14) . 2_566 ?
C11 Li1 C16 35.11(6) 2_566 2_566 ?
N1 Li1 C12 147.23(14) . 2_566 ?
C11 Li1 C12 34.81(6) 2_566 2_566 ?
C16 Li1 C12 60.88(8) 2_566 2_566 ?
N1 Li1 C15 142.58(14) . 2_566 ?
C11 Li1 C15 61.93(8) 2_566 2_566 ?
C16 Li1 C15 33.98(6) 2_566 2_566 ?
C12 Li1 C15 70.18(8) 2_566 2_566 ?
N1 Li1 C13 146.91(14) . 2_566 ?
C11 Li1 C13 61.46(8) 2_566 2_566 ?
C16 Li1 C13 70.26(8) 2_566 2_566 ?
C12 Li1 C13 33.49(6) 2_566 2_566 ?
C15 Li1 C13 58.25(8) 2_566 2_566 ?
N1 Li1 C14 143.66(14) . 2_566 ?
C11 Li1 C14 72.63(8) 2_566 2_566 ?
C16 Li1 C14 60.21(8) 2_566 2_566 ?
C12 Li1 C14 59.77(8) 2_566 2_566 ?
C15 Li1 C14 32.73(6) 2_566 2_566 ?
C13 Li1 C14 32.61(6) 2_566 2_566 ?
N1 Li1 Cu1 44.70(6) . . ?
C11 Li1 Cu1 98.89(10) 2_566 . ?
C16 Li1 Cu1 111.05(11) 2_566 . ?
C12 Li1 Cu1 114.95(11) 2_566 . ?
C15 Li1 Cu1 140.33(12) 2_566 . ?
C13 Li1 Cu1 145.48(12) 2_566 . ?
C14 Li1 Cu1 170.96(12) 2_566 . ?
C2 N1 C6 116.38(11) . . ?
C2 N1 Cu1 111.21(9) . . ?
C6 N1 Cu1 112.38(9) . . ?
C2 N1 Li1 110.82(12) . . ?
C6 N1 Li1 113.48(12) . . ?
Cu1 N1 Li1 89.52(9) . . ?
N1 C2 C7 106.92(11) . . ?
N1 C2 C3 111.24(12) . . ?
C7 C2 C3 107.21(12) . . ?
N1 C2 C8 114.37(12) . . ?
C7 C2 C8 106.98(13) . . ?
C3 C2 C8 109.74(13) . . ?
C4 C3 C2 112.76(13) . . ?
C5 C4 C3 108.57(13) . . ?
C4 C5 C6 112.81(14) . . ?
N1 C6 C10 107.08(11) . . ?
N1 C6 C5 111.12(12) . . ?
C10 C6 C5 107.64(13) . . ?
N1 C6 C9 114.43(13) . . ?
C10 C6 C9 106.63(13) . . ?
C5 C6 C9 109.60(13) . . ?
C12 C11 C16 115.55(12) . . ?
C12 C11 Cu1 122.85(10) . . ?
C16 C11 Cu1 121.53(10) . . ?
C12 C11 Li1 73.74(10) . 2_566 ?
C16 C11 Li1 72.47(10) . 2_566 ?
Cu1 C11 Li1 125.48(9) . 2_566 ?
C13 C12 C11 121.99(13) . . ?
C13 C12 C17 118.29(13) . . ?
C11 C12 C17 119.71(13) . . ?
C13 C12 Li1 76.30(10) . 2_566 ?
C11 C12 Li1 71.46(10) . 2_566 ?
C17 C12 Li1 125.26(12) . 2_566 ?
C14 C13 C12 121.62(13) . . ?
C14 C13 Li1 75.42(10) . 2_566 ?
C12 C13 Li1 70.20(10) . 2_566 ?
C15 C14 C13 117.32(13) . . ?
C15 C14 C18 121.39(14) . . ?
C13 C14 C18 121.29(14) . . ?
C15 C14 Li1 70.67(10) . 2_566 ?
C13 C14 Li1 71.97(10) . 2_566 ?
C18 C14 Li1 128.47(12) . 2_566 ?
C14 C15 C16 121.88(13) . . ?
C14 C15 Li1 76.60(11) . 2_566 ?
C16 C15 Li1 70.06(10) . 2_566 ?
C15 C16 C11 121.62(13) . . ?
C15 C16 C19 118.42(13) . . ?
C11 C16 C19 119.95(13) . . ?
C15 C16 Li1 75.96(11) . 2_566 ?
C11 C16 Li1 72.42(10) . 2_566 ?
C19 C16 Li1 122.90(12) . 2_566 ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-4
_database_code_depnum_ccdc_archive 'CCDC 994559'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H68 Cu2 Li2 N8'
_chemical_formula_sum            'C44 H68 Cu2 Li2 N8'
_chemical_formula_weight         850.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   11.8596(3)
_cell_length_b                   17.2486(3)
_cell_length_c                   22.5140(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.228(2)
_cell_angle_gamma                90
_cell_volume                     4517.36(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    7932
_cell_measurement_theta_min      4.2420
_cell_measurement_theta_max      29.9250

_exptl_crystal_description       'prismatic needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.980
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9863
_diffrn_reflns_number            55169
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         4.178
_diffrn_reflns_theta_max         32.054
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14615
_reflns_number_gt                8259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       CrysAlisPro,
_computing_cell_refinement       CrysAlisPro,
_computing_data_reduction        CrysAlisPro,
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'

_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)+(0.1130P)²+0.4712P] 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         14615
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42153(3) 0.66332(2) 0.05516(2) 0.02389(11) Uani 1 1 d . . . . .
Cu2 Cu 0.41795(3) 0.82558(2) 0.05550(2) 0.02238(10) Uani 1 1 d . . . . .
Li1 Li 0.2953(5) 0.7408(3) 0.1388(2) 0.0280(11) Uani 1 1 d . . . . .
Li2 Li 0.5430(5) 0.7459(3) -0.0295(3) 0.0268(11) Uani 1 1 d . . . . .
N1 N 0.3000(3) 0.64406(15) 0.20444(13) 0.0360(6) Uani 1 1 d . . . . .
C2 C 0.3938(4) 0.6403(2) 0.25774(17) 0.0537(11) Uani 1 1 d . . . . .
H2A H 0.3866 0.6835 0.2850 0.081 Uiso 1 1 calc R U . . .
H2B H 0.4679 0.6437 0.2447 0.081 Uiso 1 1 calc R U . . .
H2C H 0.3895 0.5911 0.2790 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1900(4) 0.6389(2) 0.2233(2) 0.0588(12) Uani 1 1 d . . . . .
H3A H 0.1278 0.6415 0.1876 0.088 Uiso 1 1 calc R U . . .
H3B H 0.1825 0.6820 0.2506 0.088 Uiso 1 1 calc R U . . .
H3C H 0.1855 0.5896 0.2444 0.088 Uiso 1 1 calc R U . . .
C4 C 0.3147(3) 0.57818(18) 0.16486(16) 0.0352(7) Uani 1 1 d . . . . .
H4A H 0.2930 0.5297 0.1833 0.042 Uiso 1 1 calc R U . . .
H4B H 0.3967 0.5741 0.1620 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2434(3) 0.58626(17) 0.10235(15) 0.0320(7) Uani 1 1 d . . . . .
H5A H 0.2561 0.5407 0.0777 0.038 Uiso 1 1 calc R U . . .
H5B H 0.1609 0.5875 0.1048 0.038 Uiso 1 1 calc R U . . .
N6 N 0.2727(2) 0.65712(13) 0.07277(11) 0.0253(5) Uani 1 1 d . . . . .
C7 C 0.1720(3) 0.68480(17) 0.03036(14) 0.0276(6) Uani 1 1 d . . . . .
H7A H 0.1909 0.7363 0.0155 0.033 Uiso 1 1 calc R U . . .
H7B H 0.1095 0.6926 0.0532 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1246(3) 0.63450(18) -0.02493(15) 0.0288(6) Uani 1 1 d . . . . .
C9 C 0.0101(3) 0.6405(3) -0.05299(19) 0.0507(10) Uani 1 1 d . . . . .
H9A H -0.0389 0.6746 -0.0367 0.061 Uiso 1 1 calc R U . . .
C10 C -0.0343(3) 0.5977(3) -0.1044(2) 0.0610(13) Uani 1 1 d . . . . .
H10A H -0.1130 0.6028 -0.1230 0.073 Uiso 1 1 calc R U . . .
C11 C 0.0352(3) 0.5480(3) -0.1282(2) 0.0538(11) Uani 1 1 d . . . . .
H11A H 0.0051 0.5189 -0.1636 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1482(3) 0.5406(2) -0.10092(18) 0.0488(10) Uani 1 1 d . . . . .
H12A H 0.1967 0.5062 -0.1173 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1926(3) 0.5833(2) -0.04918(16) 0.0369(8) Uani 1 1 d . . . . .
H13A H 0.2710 0.5771 -0.0303 0.044 Uiso 1 1 calc R U . . .
N21 N 0.1702(2) 0.83570(15) 0.14823(14) 0.0361(6) Uani 1 1 d . . . . .
C22 C 0.0568(3) 0.8385(2) 0.1082(2) 0.0490(10) Uani 1 1 d . . . . .
H22A H 0.0658 0.8354 0.0660 0.073 Uiso 1 1 calc R U . . .
H22B H 0.0185 0.8873 0.1147 0.073 Uiso 1 1 calc R U . . .
H22C H 0.0102 0.7948 0.1173 0.073 Uiso 1 1 calc R U . . .
C23 C 0.1562(4) 0.8408(2) 0.21150(19) 0.0502(10) Uani 1 1 d . . . . .
H23A H 0.2318 0.8388 0.2384 0.075 Uiso 1 1 calc R U . . .
H23B H 0.1091 0.7973 0.2206 0.075 Uiso 1 1 calc R U . . .
H23C H 0.1182 0.8898 0.2178 0.075 Uiso 1 1 calc R U . . .
C24 C 0.2392(3) 0.90154(18) 0.13355(16) 0.0335(7) Uani 1 1 d . . . . .
H24A H 0.2081 0.9501 0.1474 0.040 Uiso 1 1 calc R U . . .
H24B H 0.2314 0.9048 0.0890 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3649(3) 0.89542(18) 0.16201(15) 0.0318(7) Uani 1 1 d . . . . .
H25A H 0.4057 0.9426 0.1526 0.038 Uiso 1 1 calc R U . . .
H25B H 0.3737 0.8916 0.2066 0.038 Uiso 1 1 calc R U . . .
N26 N 0.4157(2) 0.82697(13) 0.13898(11) 0.0245(5) Uani 1 1 d . . . . .
C27 C 0.5183(3) 0.80129(18) 0.18097(14) 0.0285(6) Uani 1 1 d . . . . .
H27A H 0.5362 0.7482 0.1689 0.034 Uiso 1 1 calc R U . . .
H27B H 0.4983 0.7974 0.2216 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6277(3) 0.84877(18) 0.18752(14) 0.0298(7) Uani 1 1 d . . . . .
C29 C 0.7247(3) 0.8245(2) 0.22843(16) 0.0414(8) Uani 1 1 d . . . . .
H29A H 0.7203 0.7796 0.2523 0.050 Uiso 1 1 calc R U . . .
C30 C 0.8282(3) 0.8648(3) 0.23507(19) 0.0502(10) Uani 1 1 d . . . . .
H30A H 0.8935 0.8471 0.2631 0.060 Uiso 1 1 calc R U . . .
C31 C 0.8361(3) 0.9301(2) 0.20125(19) 0.0481(10) Uani 1 1 d . . . . .
H31A H 0.9065 0.9577 0.2060 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7411(3) 0.9554(2) 0.16032(18) 0.0425(9) Uani 1 1 d . . . . .
H32A H 0.7462 1.0004 0.1367 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6376(3) 0.91481(19) 0.15359(15) 0.0328(7) Uani 1 1 d . . . . .
H33A H 0.5727 0.9327 0.1253 0.039 Uiso 1 1 calc R U . . .
N41 N 0.6596(2) 0.84315(15) -0.04327(13) 0.0309(6) Uani 1 1 d . . . . .
C42 C 0.7746(3) 0.8479(2) -0.0052(2) 0.0484(10) Uani 1 1 d . . . . .
H42A H 0.7686 0.8439 0.0375 0.073 Uiso 1 1 calc R U . . .
H42B H 0.8100 0.8976 -0.0121 0.073 Uiso 1 1 calc R U . . .
H42C H 0.8222 0.8054 -0.0154 0.073 Uiso 1 1 calc R U . . .
C43 C 0.6694(3) 0.8502(2) -0.10710(17) 0.0408(8) Uani 1 1 d . . . . .
H43A H 0.5927 0.8475 -0.1328 0.061 Uiso 1 1 calc R U . . .
H43B H 0.7169 0.8078 -0.1176 0.061 Uiso 1 1 calc R U . . .
H43C H 0.7052 0.9000 -0.1134 0.061 Uiso 1 1 calc R U . . .
C44 C 0.5885(3) 0.90732(17) -0.02685(16) 0.0313(7) Uani 1 1 d . . . . .
H44A H 0.6150 0.9569 -0.0416 0.038 Uiso 1 1 calc R U . . .
H44B H 0.5991 0.9105 0.0178 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4623(3) 0.89643(16) -0.05344(15) 0.0281(6) Uani 1 1 d . . . . .
H45A H 0.4187 0.9424 -0.0443 0.034 Uiso 1 1 calc R U . . .
H45B H 0.4514 0.8914 -0.0980 0.034 Uiso 1 1 calc R U . . .
N46 N 0.4183(2) 0.82689(13) -0.02820(11) 0.0228(5) Uani 1 1 d . . . . .
C47 C 0.3197(3) 0.79522(17) -0.06890(14) 0.0277(6) Uani 1 1 d . . . . .
H47A H 0.3079 0.7418 -0.0552 0.033 Uiso 1 1 calc R U . . .
H47B H 0.3399 0.7910 -0.1094 0.033 Uiso 1 1 calc R U . . .
C48 C 0.2049(3) 0.83720(18) -0.07669(14) 0.0296(7) Uani 1 1 d . . . . .
C49 C 0.1099(3) 0.8062(2) -0.11600(17) 0.0430(9) Uani 1 1 d . . . . .
H49A H 0.1176 0.7597 -0.1374 0.052 Uiso 1 1 calc R U . . .
C50 C 0.0038(3) 0.8436(3) -0.1238(2) 0.0573(12) Uani 1 1 d . . . . .
H50A H -0.0606 0.8222 -0.1506 0.069 Uiso 1 1 calc R U . . .
C51 C -0.0087(3) 0.9111(3) -0.0933(2) 0.0561(12) Uani 1 1 d . . . . .
H51A H -0.0810 0.9367 -0.0993 0.067 Uiso 1 1 calc R U . . .
C52 C 0.0842(3) 0.9413(2) -0.05391(18) 0.0455(9) Uani 1 1 d . . . . .
H52A H 0.0759 0.9878 -0.0326 0.055 Uiso 1 1 calc R U . . .
C53 C 0.1904(3) 0.90420(19) -0.04509(16) 0.0352(7) Uani 1 1 d . . . . .
H53A H 0.2535 0.9250 -0.0171 0.042 Uiso 1 1 calc R U . . .
N61 N 0.5401(3) 0.64913(15) -0.09426(12) 0.0327(6) Uani 1 1 d . . . . .
C62 C 0.4464(4) 0.6416(2) -0.14640(17) 0.0569(12) Uani 1 1 d . . . . .
H62A H 0.4494 0.6846 -0.1744 0.085 Uiso 1 1 calc R U . . .
H62B H 0.3728 0.6426 -0.1328 0.085 Uiso 1 1 calc R U . . .
H62C H 0.4541 0.5923 -0.1670 0.085 Uiso 1 1 calc R U . . .
C63 C 0.6500(4) 0.6473(2) -0.1144(2) 0.0554(12) Uani 1 1 d . . . . .
H63A H 0.7129 0.6524 -0.0793 0.083 Uiso 1 1 calc R U . . .
H63B H 0.6532 0.6902 -0.1425 0.083 Uiso 1 1 calc R U . . .
H63C H 0.6574 0.5980 -0.1349 0.083 Uiso 1 1 calc R U . . .
C64 C 0.5341(3) 0.58369(17) -0.05241(14) 0.0301(7) Uani 1 1 d . . . . .
H64A H 0.5587 0.5356 -0.0702 0.036 Uiso 1 1 calc R U . . .
H64B H 0.4534 0.5766 -0.0478 0.036 Uiso 1 1 calc R U . . .
C65 C 0.6085(3) 0.59642(17) 0.00909(14) 0.0303(7) Uani 1 1 d . . . . .
H65A H 0.6038 0.5506 0.0349 0.036 Uiso 1 1 calc R U . . .
H65B H 0.6896 0.6026 0.0048 0.036 Uiso 1 1 calc R U . . .
N66 N 0.5719(2) 0.66550(13) 0.03803(11) 0.0247(5) Uani 1 1 d . . . . .
C67 C 0.6672(3) 0.69718(17) 0.08139(14) 0.0280(6) Uani 1 1 d . . . . .
H67A H 0.6428 0.7482 0.0946 0.034 Uiso 1 1 calc R U . . .
H67B H 0.7310 0.7069 0.0598 0.034 Uiso 1 1 calc R U . . .
C68 C 0.7156(3) 0.65025(17) 0.13825(14) 0.0278(6) Uani 1 1 d . . . . .
C69 C 0.8281(3) 0.6616(2) 0.16741(17) 0.0404(8) Uani 1 1 d . . . . .
H69A H 0.8756 0.6963 0.1506 0.048 Uiso 1 1 calc R U . . .
C70 C 0.8729(3) 0.6230(2) 0.22093(17) 0.0456(9) Uani 1 1 d . . . . .
H70A H 0.9505 0.6313 0.2404 0.055 Uiso 1 1 calc R U . . .
C71 C 0.8053(4) 0.5731(2) 0.24557(17) 0.0465(9) Uani 1 1 d . . . . .
H71A H 0.8351 0.5475 0.2827 0.056 Uiso 1 1 calc R U . . .
C72 C 0.6941(3) 0.5601(2) 0.21659(16) 0.0421(8) Uani 1 1 d . . . . .
H72A H 0.6475 0.5249 0.2335 0.050 Uiso 1 1 calc R U . . .
C73 C 0.6492(3) 0.59803(18) 0.16275(15) 0.0335(7) Uani 1 1 d . . . . .
H73A H 0.5724 0.5880 0.1427 0.040 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 N6 1.886(3) . ?
Cu1 N66 1.897(3) . ?
Cu1 Cu2 2.7991(5) . ?
Cu2 N26 1.885(2) . ?
Cu2 N46 1.885(2) . ?
Li1 N6 2.052(6) . ?
Li1 N26 2.061(6) . ?
Li1 N1 2.223(6) . ?
Li1 N21 2.246(6) . ?
Li2 N66 2.037(6) . ?
Li2 N46 2.039(5) . ?
Li2 N61 2.211(6) . ?
Li2 N41 2.234(6) . ?
N1 C3 1.451(5) . ?
N1 C2 1.471(5) . ?
N1 C4 1.475(4) . ?
C4 C5 1.501(5) . ?
C5 N6 1.466(4) . ?
N6 C7 1.457(4) . ?
C7 C8 1.532(4) . ?
C8 C13 1.378(4) . ?
C8 C9 1.385(5) . ?
C9 C10 1.387(6) . ?
C10 C11 1.369(6) . ?
C11 C12 1.367(5) . ?
C12 C13 1.392(5) . ?
N21 C22 1.467(5) . ?
N21 C23 1.469(5) . ?
N21 C24 1.474(4) . ?
C24 C25 1.508(5) . ?
C25 N26 1.466(4) . ?
N26 C27 1.456(4) . ?
C27 C28 1.517(4) . ?
C28 C33 1.389(5) . ?
C28 C29 1.391(5) . ?
C29 C30 1.393(5) . ?
C30 C31 1.373(6) . ?
C31 C32 1.379(5) . ?
C32 C33 1.396(5) . ?
N41 C42 1.465(4) . ?
N41 C43 1.469(4) . ?
N41 C44 1.481(4) . ?
C44 C45 1.512(4) . ?
C45 N46 1.466(4) . ?
N46 C47 1.445(4) . ?
C47 C48 1.521(4) . ?
C48 C53 1.385(5) . ?
C48 C49 1.396(5) . ?
C49 C50 1.395(6) . ?
C50 C51 1.375(7) . ?
C51 C52 1.375(6) . ?
C52 C53 1.391(5) . ?
N61 C62 1.456(5) . ?
N61 C63 1.461(5) . ?
N61 C64 1.481(4) . ?
C64 C65 1.506(4) . ?
C65 N66 1.464(4) . ?
N66 C67 1.449(4) . ?
C67 C68 1.529(4) . ?
C68 C73 1.380(4) . ?
C68 C69 1.382(5) . ?
C69 C70 1.388(5) . ?
C70 C71 1.365(5) . ?
C71 C72 1.370(5) . ?
C72 C73 1.389(5) . ?

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
N6 Cu1 N66 177.85(10) . . ?
N6 Cu1 Cu2 92.34(7) . . ?
N66 Cu1 Cu2 89.77(7) . . ?
N26 Cu2 N46 178.43(10) . . ?
N26 Cu2 Cu1 91.07(7) . . ?
N46 Cu2 Cu1 90.36(7) . . ?
N6 Li1 N26 120.1(3) . . ?
N6 Li1 N1 86.3(2) . . ?
N26 Li1 N1 127.8(3) . . ?
N6 Li1 N21 125.9(3) . . ?
N26 Li1 N21 86.8(2) . . ?
N1 Li1 N21 114.6(3) . . ?
N66 Li2 N46 118.2(3) . . ?
N66 Li2 N61 87.55(19) . . ?
N46 Li2 N61 127.5(3) . . ?
N66 Li2 N41 126.6(3) . . ?
N46 Li2 N41 87.59(19) . . ?
N61 Li2 N41 114.0(3) . . ?
C3 N1 C2 109.8(3) . . ?
C3 N1 C4 110.4(3) . . ?
C2 N1 C4 107.4(3) . . ?
C3 N1 Li1 109.5(3) . . ?
C2 N1 Li1 119.5(3) . . ?
C4 N1 Li1 99.6(2) . . ?
N1 C4 C5 112.6(3) . . ?
N6 C5 C4 111.3(3) . . ?
C7 N6 C5 109.5(2) . . ?
C7 N6 Cu1 121.67(19) . . ?
C5 N6 Cu1 117.2(2) . . ?
C7 N6 Li1 102.6(2) . . ?
C5 N6 Li1 105.5(2) . . ?
Cu1 N6 Li1 96.73(19) . . ?
N6 C7 C8 118.1(2) . . ?
C13 C8 C9 117.7(3) . . ?
C13 C8 C7 122.3(3) . . ?
C9 C8 C7 120.0(3) . . ?
C8 C9 C10 121.3(3) . . ?
C11 C10 C9 120.0(4) . . ?
C12 C11 C10 119.6(4) . . ?
C11 C12 C13 120.3(4) . . ?
C8 C13 C12 121.0(3) . . ?
C22 N21 C23 109.2(3) . . ?
C22 N21 C24 108.6(3) . . ?
C23 N21 C24 110.1(3) . . ?
C22 N21 Li1 120.6(3) . . ?
C23 N21 Li1 109.7(3) . . ?
C24 N21 Li1 97.7(2) . . ?
N21 C24 C25 113.4(3) . . ?
N26 C25 C24 110.3(3) . . ?
C27 N26 C25 111.4(2) . . ?
C27 N26 Cu2 118.13(19) . . ?
C25 N26 Cu2 116.72(19) . . ?
C27 N26 Li1 105.8(2) . . ?
C25 N26 Li1 104.4(2) . . ?
Cu2 N26 Li1 97.64(18) . . ?
N26 C27 C28 119.3(3) . . ?
C33 C28 C29 117.6(3) . . ?
C33 C28 C27 123.5(3) . . ?
C29 C28 C27 118.9(3) . . ?
C28 C29 C30 121.2(4) . . ?
C31 C30 C29 120.2(4) . . ?
C30 C31 C32 119.7(4) . . ?
C31 C32 C33 120.0(4) . . ?
C28 C33 C32 121.2(3) . . ?
C42 N41 C43 109.1(3) . . ?
C42 N41 C44 108.8(3) . . ?
C43 N41 C44 109.8(3) . . ?
C42 N41 Li2 119.4(3) . . ?
C43 N41 Li2 111.5(3) . . ?
C44 N41 Li2 97.4(2) . . ?
N41 C44 C45 112.1(2) . . ?
N46 C45 C44 110.4(2) . . ?
C47 N46 C45 111.6(2) . . ?
C47 N46 Cu2 118.08(19) . . ?
C45 N46 Cu2 117.87(19) . . ?
C47 N46 Li2 103.4(2) . . ?
C45 N46 Li2 103.9(2) . . ?
Cu2 N46 Li2 98.57(19) . . ?
N46 C47 C48 119.2(3) . . ?
C53 C48 C49 118.6(3) . . ?
C53 C48 C47 122.4(3) . . ?
C49 C48 C47 119.0(3) . . ?
C50 C49 C48 120.0(4) . . ?
C51 C50 C49 120.7(4) . . ?
C52 C51 C50 119.4(4) . . ?
C51 C52 C53 120.5(4) . . ?
C48 C53 C52 120.6(4) . . ?
C62 N61 C63 109.5(3) . . ?
C62 N61 C64 108.7(3) . . ?
C63 N61 C64 109.7(3) . . ?
C62 N61 Li2 120.7(3) . . ?
C63 N61 Li2 108.7(3) . . ?
C64 N61 Li2 98.8(2) . . ?
N61 C64 C65 112.4(3) . . ?
N66 C65 C64 110.9(2) . . ?
C67 N66 C65 110.3(2) . . ?
C67 N66 Cu1 120.74(19) . . ?
C65 N66 Cu1 116.5(2) . . ?
C67 N66 Li2 104.0(2) . . ?
C65 N66 Li2 104.1(2) . . ?
Cu1 N66 Li2 97.87(18) . . ?
N66 C67 C68 118.7(2) . . ?
C73 C68 C69 118.4(3) . . ?
C73 C68 C67 122.0(3) . . ?
C69 C68 C67 119.6(3) . . ?
C68 C69 C70 121.0(3) . . ?
C71 C70 C69 120.0(4) . . ?
C70 C71 C72 119.7(3) . . ?
C71 C72 C73 120.6(3) . . ?
C68 C73 C72 120.3(3) . . ?

_refine_diff_density_max         4.131
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.114

_shelxl_version_number           2013-4

#===END

_database_code_depnum_ccdc_archive 'CCDC 994560'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_date             2005-07-02T09:36:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H44 Cu2 F6 Li2 N2'
_chemical_formula_sum            'C38 H44 Cu2 F6 Li2 N2'
_chemical_formula_weight         783.71
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_Int_Tables_number      18
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.0141(6)
_cell_length_b                   21.6688(8)
_cell_length_c                   8.1686(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3719.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9275
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      26.022
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_T_max  0.8218

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.320196E-1
_diffrn_orient_matrix_ub_12      0.371289E-1
_diffrn_orient_matrix_ub_13      0.262212E-1
_diffrn_orient_matrix_ub_21      0.400991E-1
_diffrn_orient_matrix_ub_22      0.297654E-1
_diffrn_orient_matrix_ub_23      -0.326803E-1
_diffrn_orient_matrix_ub_31      -0.111146
_diffrn_orient_matrix_ub_32      0.424E-4
_diffrn_orient_matrix_ub_33      -0.193443E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_number            15440
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             7000
_reflns_number_gt                5500
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   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)+(0.0576P)²+6.7970P] 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         7000
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Cu1 Cu 0.77847(3) 0.70358(3) 0.59675(10) 0.0300(2) Uani 1 1 d . . .
Cu2 Cu 0.66715(3) 0.81018(3) 0.83921(10) 0.02873(19) Uani 1 1 d . . .
Li1 Li 0.6507(4) 0.6913(5) 0.6823(14) 0.038(3) Uani 1 1 d . . .
Li2 Li 0.8336(6) 0.8627(5) 0.7469(14) 0.040(3) Uani 1 1 d . . .
F1 F 0.6891(4) 0.6833(3) 0.2849(9) 0.126(3) Uani 1 1 d . A 1
F2 F 0.6119(2) 0.6615(2) 0.4480(6) 0.0637(14) Uani 1 1 d . A 1
F3 F 0.6327(2) 0.6019(2) 0.2437(6) 0.0626(13) Uani 1 1 d . A 1
F4 F 0.5856(2) 0.62788(16) 0.8162(7) 0.0598(13) Uani 1 1 d . A 1
F5 F 0.53049(18) 0.63265(19) 1.0373(6) 0.0528(12) Uani 1 1 d . A 1
F6 F 0.49132(18) 0.66377(18) 0.8108(6) 0.0521(11) Uani 1 1 d . A 1
N1 N 0.7229(2) 0.6340(2) 0.6106(7) 0.0293(11) Uani 1 1 d . A 1
N2 N 0.5974(2) 0.7569(2) 0.7886(7) 0.0273(12) Uani 1 1 d . A 1
C1 C 0.8321(3) 0.7737(3) 0.5719(8) 0.0299(14) Uani 1 1 d . A 1
C2 C 0.8944(3) 0.7768(3) 0.6381(9) 0.0372(16) Uani 1 1 d . A 1
C3 C 0.9319(3) 0.8297(4) 0.6190(9) 0.0463(19) Uani 1 1 d . A 1
H3 H 0.973 0.8308 0.6675 0.056 Uiso 1 1 calc R A 1
C4 C 0.9106(4) 0.8807(3) 0.5311(10) 0.048(2) Uani 1 1 d . A 1
C5 C 0.8503(3) 0.8791(3) 0.4672(9) 0.0414(18) Uani 1 1 d . A 1
H5 H 0.8349 0.9139 0.4088 0.05 Uiso 1 1 calc R A 1
C6 C 0.8104(3) 0.8271(3) 0.4858(8) 0.0323(15) Uani 1 1 d . A 1
C7 C 0.9209(3) 0.7227(4) 0.7326(11) 0.053(2) Uani 1 1 d . A 1
H7A H 0.9674 0.7227 0.7247 0.08 Uiso 1 1 calc R A 1
H7B H 0.9042 0.6842 0.6867 0.08 Uiso 1 1 calc R A 1
H7C H 0.9083 0.726 0.8477 0.08 Uiso 1 1 calc R A 1
C8 C 0.9529(5) 0.9372(4) 0.5138(13) 0.084(3) Uani 1 1 d . A 1
H8A H 0.9938 0.9295 0.5674 0.126 Uiso 0.5 1 calc PR A 1
H8B H 0.9321 0.9728 0.5653 0.126 Uiso 0.5 1 calc PR A 1
H8C H 0.9599 0.9459 0.3975 0.126 Uiso 0.5 1 calc PR A 1
H8D H 0.9301 0.9693 0.4527 0.126 Uiso 0.5 1 calc PR A 1
H8E H 0.9918 0.926 0.4548 0.126 Uiso 0.5 1 calc PR A 1
H8F H 0.964 0.9529 0.6227 0.126 Uiso 0.5 1 calc PR A 1
C9 C 0.7442(3) 0.8306(3) 0.4224(8) 0.0350(15) Uani 1 1 d . A 1
H9A H 0.7417 0.8623 0.3374 0.052 Uiso 1 1 calc R A 1
H9B H 0.7152 0.841 0.5121 0.052 Uiso 1 1 calc R A 1
H9C H 0.7321 0.7905 0.376 0.052 Uiso 1 1 calc R A 1
C10 C 0.7399(3) 0.5859(3) 0.7338(9) 0.0309(15) Uani 1 1 d . A 1
H10 H 0.7032 0.5567 0.7417 0.037 Uiso 1 1 calc R A 1
C11 C 0.7483(3) 0.6159(3) 0.9011(9) 0.0351(15) Uani 1 1 d . A 1
H11A H 0.7101 0.6396 0.9285 0.053 Uiso 1 1 calc R A 1
H11B H 0.7853 0.6434 0.8986 0.053 Uiso 1 1 calc R A 1
H11C H 0.755 0.5838 0.9838 0.053 Uiso 1 1 calc R A 1
C12 C 0.7988(3) 0.5483(3) 0.6893(9) 0.0315(15) Uani 1 1 d . A 1
C13 C 0.8068(3) 0.4902(3) 0.7658(9) 0.0388(17) Uani 1 1 d . A 1
H13 H 0.7742 0.4742 0.8341 0.047 Uiso 1 1 calc R A 1
C14 C 0.8626(3) 0.4564(3) 0.7413(11) 0.049(2) Uani 1 1 d . A 1
H14 H 0.8677 0.4176 0.7941 0.059 Uiso 1 1 calc R A 1
C15 C 0.9099(3) 0.4784(3) 0.6421(10) 0.0453(19) Uani 1 1 d . A 1
H15 H 0.9476 0.4551 0.626 0.054 Uiso 1 1 calc R A 1
C16 C 0.9024(3) 0.5350(3) 0.5653(9) 0.0361(16) Uani 1 1 d . A 1
H16 H 0.9353 0.5506 0.497 0.043 Uiso 1 1 calc R A 1
C17 C 0.8479(3) 0.5688(3) 0.5872(9) 0.0333(15) Uani 1 1 d . A 1
H17 H 0.8434 0.607 0.5317 0.04 Uiso 1 1 calc R A 1
C18 C 0.7046(4) 0.6028(4) 0.4609(10) 0.058(2) Uani 1 1 d . A 1
H18A H 0.743 0.5985 0.3914 0.069 Uiso 1 1 calc R A 1
H18B H 0.6902 0.5606 0.4896 0.069 Uiso 1 1 calc R A 1
C19 C 0.6569(4) 0.6310(4) 0.3676(11) 0.070(3) Uani 1 1 d . A 1
C20 C 0.7381(3) 0.8604(2) 0.8961(8) 0.0269(13) Uani 1 1 d . A 1
C21 C 0.7883(3) 0.8377(2) 0.9941(8) 0.0253(13) Uani 1 1 d . A 1
C22 C 0.8421(3) 0.8735(3) 1.0323(8) 0.0303(14) Uani 1 1 d . A 1
H22 H 0.8746 0.8563 1.0989 0.036 Uiso 1 1 calc R A 1
C23 C 0.8487(3) 0.9343(3) 0.9736(8) 0.0316(15) Uani 1 1 d . A 1
C24 C 0.7999(3) 0.9571(3) 0.8786(8) 0.0306(15) Uani 1 1 d . A 1
H24 H 0.8035 0.9978 0.8362 0.037 Uiso 1 1 calc R A 1
C25 C 0.7448(3) 0.9227(3) 0.8414(8) 0.0289(14) Uani 1 1 d . A 1
C26 C 0.7877(3) 0.7716(3) 1.0491(9) 0.0362(16) Uani 1 1 d . A 1
H26A H 0.7443 0.7599 1.0799 0.054 Uiso 1 1 calc R A 1
H26B H 0.8159 0.7668 1.1436 0.054 Uiso 1 1 calc R A 1
H26C H 0.8024 0.7451 0.9596 0.054 Uiso 1 1 calc R A 1
C27 C 0.9061(3) 0.9722(3) 1.0168(10) 0.0436(18) Uani 1 1 d . A 1
H27A H 0.9348 0.9477 1.0857 0.065 Uiso 0.5 1 calc PR A 1
H27B H 0.8927 1.0092 1.0766 0.065 Uiso 0.5 1 calc PR A 1
H27C H 0.9283 0.9843 0.9164 0.065 Uiso 0.5 1 calc PR A 1
H27D H 0.9025 1.0131 0.9668 0.065 Uiso 0.5 1 calc PR A 1
H27E H 0.9445 0.9516 0.9759 0.065 Uiso 0.5 1 calc PR A 1
H27F H 0.9089 0.9764 1.1361 0.065 Uiso 0.5 1 calc PR A 1
C28 C 0.6933(3) 0.9532(3) 0.7430(10) 0.0413(18) Uani 1 1 d . A 1
H28A H 0.7118 0.9861 0.676 0.062 Uiso 1 1 calc R A 1
H28B H 0.6614 0.9707 0.8171 0.062 Uiso 1 1 calc R A 1
H28C H 0.6731 0.9225 0.6717 0.062 Uiso 1 1 calc R A 1
C29 C 0.5456(3) 0.7832(3) 0.6855(9) 0.0324(15) Uani 1 1 d . A 1
H29 H 0.5197 0.748 0.6425 0.039 Uiso 1 1 calc R A 1
C30 C 0.5750(3) 0.8168(3) 0.5390(8) 0.0357(15) Uani 1 1 d . A 1
H30A H 0.6034 0.7886 0.48 0.053 Uiso 1 1 calc R A 1
H30B H 0.5994 0.8525 0.5778 0.053 Uiso 1 1 calc R A 1
H30C H 0.5412 0.8308 0.4653 0.053 Uiso 1 1 calc R A 1
C31 C 0.5008(3) 0.8270(3) 0.7753(9) 0.0340(16) Uani 1 1 d . A 1
C32 C 0.4352(3) 0.8236(3) 0.7517(9) 0.0347(16) Uani 1 1 d . A 1
H32 H 0.4184 0.7924 0.6823 0.042 Uiso 1 1 calc R A 1
C33 C 0.3942(3) 0.8642(3) 0.8264(11) 0.0472(19) Uani 1 1 d . A 1
H33 H 0.3499 0.862 0.8038 0.057 Uiso 1 1 calc R A 1
C34 C 0.4169(4) 0.9080(3) 0.9337(11) 0.052(2) Uani 1 1 d . A 1
H34 H 0.3883 0.9357 0.9861 0.063 Uiso 1 1 calc R A 1
C35 C 0.4815(4) 0.9114(3) 0.9647(12) 0.056(2) Uani 1 1 d . A 1
H35 H 0.4978 0.9407 1.0401 0.067 Uiso 1 1 calc R A 1
C36 C 0.5224(3) 0.8708(3) 0.8832(11) 0.053(2) Uani 1 1 d . A 1
H36 H 0.5669 0.8737 0.9033 0.063 Uiso 1 1 calc R A 1
C37 C 0.5713(3) 0.7270(3) 0.9329(9) 0.0327(15) Uani 1 1 d . A 1
H37A H 0.5374 0.7536 0.9793 0.039 Uiso 1 1 calc R A 1
H37B H 0.6053 0.7232 1.0163 0.039 Uiso 1 1 calc R A 1
C38 C 0.5437(3) 0.6636(3) 0.9006(9) 0.0348(15) Uani 1 1 d . A 1



#----------------------------------------------------------------------------#
#                   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
Cu1 C1 1.903(6) . ?
Cu1 N1 1.910(5) . ?
Cu2 C20 1.903(5) . ?
Cu2 N2 1.910(5) . ?
Li1 N2 2.008(10) . ?
Li1 N1 2.045(10) . ?
Li2 C21 2.297(13) . ?
Li2 C6 2.319(13) . ?
Li2 C5 2.339(13) . ?
Li2 C20 2.348(13) . ?
Li2 C22 2.350(13) . ?
Li2 C1 2.400(12) . ?
Li2 C25 2.402(13) . ?
Li2 C24 2.418(12) . ?
Li2 C3 2.423(13) . ?
Li2 C4 2.425(13) . ?
Li2 C2 2.427(13) . ?
Li2 C23 2.437(12) . ?
F1 C19 1.483(12) . ?
F2 C19 1.329(9) . ?
F3 C19 1.296(9) . ?
F4 C38 1.359(7) . ?
F5 C38 1.331(8) . ?
F6 C38 1.324(8) . ?
N1 C18 1.450(9) . ?
N1 C10 1.491(8) . ?
N2 C37 1.454(8) . ?
N2 C29 1.489(8) . ?
C1 C2 1.418(9) . ?
C1 C6 1.429(9) . ?
C2 C3 1.400(9) . ?
C2 C7 1.509(10) . ?
C3 C4 1.391(11) . ?
C3 H3 0.95 . ?
C4 C5 1.373(11) . ?
C4 C8 1.520(10) . ?
C5 C6 1.411(9) . ?
C5 H5 0.95 . ?
C6 C9 1.486(9) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C8 H8D 0.98 . ?
C8 H8E 0.98 . ?
C8 H8F 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.523(9) . ?
C10 C12 1.526(8) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C17 1.400(9) . ?
C12 C13 1.414(9) . ?
C13 C14 1.397(9) . ?
C13 H13 0.95 . ?
C14 C15 1.368(11) . ?
C14 H14 0.95 . ?
C15 C16 1.387(10) . ?
C15 H15 0.95 . ?
C16 C17 1.370(8) . ?
C16 H16 0.95 . ?
C17 H17 0.95 . ?
C18 C19 1.400(11) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C20 C21 1.412(9) . ?
C20 C25 1.431(8) . ?
C21 C22 1.404(8) . ?
C21 C26 1.501(8) . ?
C22 C23 1.410(9) . ?
C22 H22 0.95 . ?
C23 C24 1.378(9) . ?
C23 C27 1.501(9) . ?
C24 C25 1.409(8) . ?
C24 H24 0.95 . ?
C25 C28 1.500(9) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C27 H27D 0.98 . ?
C27 H27E 0.98 . ?
C27 H27F 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C31 1.526(9) . ?
C29 C30 1.532(9) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C36 1.373(9) . ?
C31 C32 1.393(8) . ?
C32 C33 1.374(9) . ?
C32 H32 0.95 . ?
C33 C34 1.377(11) . ?
C33 H33 0.95 . ?
C34 C35 1.383(11) . ?
C34 H34 0.95 . ?
C35 C36 1.398(10) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 C38 1.514(8) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?

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
C1 Cu1 N1 177.0(3) . . ?
C20 Cu2 N2 177.4(2) . . ?
N2 Li1 N1 165.3(6) . . ?
C21 Li2 C6 130.1(6) . . ?
C21 Li2 C5 163.1(6) . . ?
C6 Li2 C5 35.3(3) . . ?
C21 Li2 C20 35.4(3) . . ?
C6 Li2 C20 106.9(5) . . ?
C5 Li2 C20 129.7(6) . . ?
C21 Li2 C22 35.2(3) . . ?
C6 Li2 C22 164.0(6) . . ?
C5 Li2 C22 160.5(6) . . ?
C20 Li2 C22 63.4(4) . . ?
C21 Li2 C1 109.2(5) . . ?
C6 Li2 C1 35.2(3) . . ?
C5 Li2 C1 62.8(4) . . ?
C20 Li2 C1 106.3(5) . . ?
C22 Li2 C1 132.2(6) . . ?
C21 Li2 C25 61.5(4) . . ?
C6 Li2 C25 108.2(5) . . ?
C5 Li2 C25 110.4(5) . . ?
C20 Li2 C25 35.0(3) . . ?
C22 Li2 C25 71.7(4) . . ?
C1 Li2 C25 128.1(6) . . ?
C21 Li2 C24 71.7(4) . . ?
C6 Li2 C24 129.0(6) . . ?
C5 Li2 C24 110.5(5) . . ?
C20 Li2 C24 62.4(3) . . ?
C22 Li2 C24 59.8(3) . . ?
C1 Li2 C24 160.2(6) . . ?
C25 Li2 C24 34.0(2) . . ?
C21 Li2 C3 131.5(6) . . ?
C6 Li2 C3 71.6(4) . . ?
C5 Li2 C3 59.7(4) . . ?
C20 Li2 C3 161.1(6) . . ?
C22 Li2 C3 113.1(6) . . ?
C1 Li2 C3 61.1(3) . . ?
C25 Li2 C3 163.8(6) . . ?
C24 Li2 C3 133.7(5) . . ?
C21 Li2 C4 162.4(7) . . ?
C6 Li2 C4 61.7(4) . . ?
C5 Li2 C4 33.4(3) . . ?
C20 Li2 C4 162.0(6) . . ?
C22 Li2 C4 130.9(6) . . ?
C1 Li2 C4 72.8(4) . . ?
C25 Li2 C4 131.7(6) . . ?
C24 Li2 C4 112.5(5) . . ?
C3 Li2 C4 33.3(3) . . ?
C21 Li2 C2 111.1(5) . . ?
C6 Li2 C2 61.3(3) . . ?
C5 Li2 C2 71.3(4) . . ?
C20 Li2 C2 128.6(5) . . ?
C22 Li2 C2 113.6(5) . . ?
C1 Li2 C2 34.2(3) . . ?
C25 Li2 C2 160.5(6) . . ?
C24 Li2 C2 165.1(6) . . ?
C3 Li2 C2 33.6(3) . . ?
C4 Li2 C2 60.4(4) . . ?
C21 Li2 C23 62.3(3) . . ?
C6 Li2 C23 159.6(6) . . ?
C5 Li2 C23 128.7(5) . . ?
C20 Li2 C23 74.4(4) . . ?
C22 Li2 C23 34.2(3) . . ?
C1 Li2 C23 165.0(6) . . ?
C25 Li2 C23 60.8(3) . . ?
C24 Li2 C23 33.0(3) . . ?
C3 Li2 C23 113.8(5) . . ?
C4 Li2 C23 111.3(5) . . ?
C2 Li2 C23 134.3(6) . . ?
C18 N1 C10 107.8(5) . . ?
C18 N1 Cu1 118.7(5) . . ?
C10 N1 Cu1 116.4(4) . . ?
C18 N1 Li1 109.2(5) . . ?
C10 N1 Li1 114.1(5) . . ?
Cu1 N1 Li1 89.5(4) . . ?
C37 N2 C29 110.6(5) . . ?
C37 N2 Cu2 112.6(4) . . ?
C29 N2 Cu2 116.9(4) . . ?
C37 N2 Li1 104.2(5) . . ?
C29 N2 Li1 115.7(5) . . ?
Cu2 N2 Li1 95.4(4) . . ?
C2 C1 C6 116.4(6) . . ?
C2 C1 Cu1 122.9(5) . . ?
C6 C1 Cu1 120.7(5) . . ?
C2 C1 Li2 73.9(5) . . ?
C6 C1 Li2 69.3(4) . . ?
Cu1 C1 Li2 125.8(4) . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 C7 119.1(6) . . ?
C1 C2 C7 119.9(6) . . ?
C3 C2 Li2 73.1(5) . . ?
C1 C2 Li2 71.9(4) . . ?
C7 C2 Li2 127.0(6) . . ?
C4 C3 C2 121.8(6) . . ?
C4 C3 Li2 73.4(5) . . ?
C2 C3 Li2 73.4(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
Li2 C3 H3 126 . . ?
C5 C4 C3 118.2(6) . . ?
C5 C4 C8 121.7(8) . . ?
C3 C4 C8 120.0(8) . . ?
C5 C4 Li2 69.8(5) . . ?
C3 C4 Li2 73.2(5) . . ?
C8 C4 Li2 126.0(6) . . ?
C4 C5 C6 121.8(7) . . ?
C4 C5 Li2 76.7(5) . . ?
C6 C5 Li2 71.6(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
Li2 C5 H5 124.1 . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 C9 118.6(6) . . ?
C1 C6 C9 120.7(6) . . ?
C5 C6 Li2 73.1(5) . . ?
C1 C6 Li2 75.5(5) . . ?
C9 C6 Li2 120.0(5) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C8 H8D 109.5 . . ?
H8A C8 H8D 141.1 . . ?
H8B C8 H8D 56.3 . . ?
H8C C8 H8D 56.3 . . ?
C4 C8 H8E 109.5 . . ?
H8A C8 H8E 56.3 . . ?
H8B C8 H8E 141.1 . . ?
H8C C8 H8E 56.3 . . ?
H8D C8 H8E 109.5 . . ?
C4 C8 H8F 109.5 . . ?
H8A C8 H8F 56.3 . . ?
H8B C8 H8F 56.3 . . ?
H8C C8 H8F 141.1 . . ?
H8D C8 H8F 109.5 . . ?
H8E C8 H8F 109.5 . . ?
N1 C10 C11 109.6(5) . . ?
N1 C10 C12 114.0(5) . . ?
C11 C10 C12 110.3(5) . . ?
N1 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 117.2(5) . . ?
C17 C12 C10 124.8(5) . . ?
C13 C12 C10 117.8(6) . . ?
C14 C13 C12 120.3(7) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.6(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.5(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 121.7(6) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
C19 C18 N1 116.4(6) . . ?
C19 C18 H18A 108.2 . . ?
N1 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
N1 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
F3 C19 F2 110.5(7) . . ?
F3 C19 C18 119.6(7) . . ?
F2 C19 C18 117.3(7) . . ?
F3 C19 F1 101.2(7) . . ?
F2 C19 F1 99.7(7) . . ?
C18 C19 F1 104.7(8) . . ?
C21 C20 C25 115.6(5) . . ?
C21 C20 Cu2 121.7(4) . . ?
C25 C20 Cu2 122.7(5) . . ?
C21 C20 Li2 70.3(4) . . ?
C25 C20 Li2 74.6(4) . . ?
Cu2 C20 Li2 123.7(4) . . ?
C22 C21 C20 122.4(5) . . ?
C22 C21 C26 117.8(6) . . ?
C20 C21 C26 119.6(5) . . ?
C22 C21 Li2 74.5(5) . . ?
C20 C21 Li2 74.3(5) . . ?
C26 C21 Li2 119.4(5) . . ?
C21 C22 C23 121.3(6) . . ?
C21 C22 Li2 70.4(5) . . ?
C23 C22 Li2 76.3(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
Li2 C22 H22 125.8 . . ?
C24 C23 C22 116.9(6) . . ?
C24 C23 C27 122.4(6) . . ?
C22 C23 C27 120.7(6) . . ?
C24 C23 Li2 72.7(5) . . ?
C22 C23 Li2 69.5(4) . . ?
C27 C23 Li2 129.2(5) . . ?
C23 C24 C25 123.0(5) . . ?
C23 C24 Li2 74.3(4) . . ?
C25 C24 Li2 72.4(4) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
Li2 C24 H24 126.8 . . ?
C24 C25 C20 120.8(6) . . ?
C24 C25 C28 118.4(5) . . ?
C20 C25 C28 120.8(5) . . ?
C24 C25 Li2 73.6(4) . . ?
C20 C25 Li2 70.4(4) . . ?
C28 C25 Li2 128.8(6) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C27 H27D 109.5 . . ?
H27A C27 H27D 141.1 . . ?
H27B C27 H27D 56.3 . . ?
H27C C27 H27D 56.3 . . ?
C23 C27 H27E 109.5 . . ?
H27A C27 H27E 56.3 . . ?
H27B C27 H27E 141.1 . . ?
H27C C27 H27E 56.3 . . ?
H27D C27 H27E 109.5 . . ?
C23 C27 H27F 109.5 . . ?
H27A C27 H27F 56.3 . . ?
H27B C27 H27F 56.3 . . ?
H27C C27 H27F 141.1 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
N2 C29 C31 114.7(5) . . ?
N2 C29 C30 109.1(5) . . ?
C31 C29 C30 109.2(5) . . ?
N2 C29 H29 107.9 . . ?
C31 C29 H29 107.9 . . ?
C30 C29 H29 107.9 . . ?
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 . . ?
C36 C31 C32 116.9(6) . . ?
C36 C31 C29 122.3(5) . . ?
C32 C31 C29 120.8(6) . . ?
C33 C32 C31 121.7(7) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 120.5(6) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 119.5(7) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 119.0(7) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 122.4(6) . . ?
C31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
N2 C37 C38 114.1(6) . . ?
N2 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
N2 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
F6 C38 F5 107.0(5) . . ?
F6 C38 F4 105.0(6) . . ?
F5 C38 F4 105.9(5) . . ?
F6 C38 C37 114.3(5) . . ?
F5 C38 C37 113.0(6) . . ?
F4 C38 C37 111.0(5) . . ?

#===END




_database_code_depnum_ccdc_archive 'CCDC 994561'
