# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_aw1304
_database_code_depnum_ccdc_archive 'CCDC 1869336'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_aw1304              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note
RESPONSE: These reflections are missing due to overexposure of the associated frames.
;
_vrf_PLAT934_aw1304              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....          2 Check
RESPONSE: There is no clear trend in the disagreeable reflections and these do not appear to result from a systematic problem.
;
# Added during the CSD deposition process: Monday 24 September 2018 11:28 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H72 Cu2.01 Li1.99 N4'
_chemical_formula_sum            'C36 H72 Cu2.01 Li1.99 N4'
_chemical_formula_weight         702.64

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'
Cu Cu 0.3201 1.2651 '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'

_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                   11.679(2)
_cell_length_b                   22.808(5)
_cell_length_c                   15.234(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.90(3)
_cell_angle_gamma                90
_cell_volume                     3839.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    30027
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1521
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.143
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32751
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.778
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7474
_reflns_number_gt                6245
_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       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;

_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+4.9670P] 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         7474
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.242
_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 0.76115(3) 0.02144(2) 0.74741(3) 0.03001(14) Uani 0.924(2) 1 d . . P A 1
Cu2 Cu 0.62737(6) 0.12254(3) 0.72608(4) 0.0323(3) Uani 0.515(2) 1 d . . P A 1
Cu3 Cu 0.8287(2) 0.18418(12) 0.7122(2) 0.0399(11) Uani 0.0745(18) 1 d . . P A 1
Cu4 Cu 0.95939(6) 0.07998(3) 0.73411(5) 0.0323(3) Uani 0.498(2) 1 d . . P A 1
Li1 Li 0.76115(3) 0.02144(2) 0.74741(3) 0.03001(14) Uani 0.076(2) 1 d . . P A 2
Li2 Li 0.62737(6) 0.12254(3) 0.72608(4) 0.0323(3) Uani 0.485(2) 1 d . . P A 2
Li3 Li 0.8287(2) 0.18418(12) 0.7122(2) 0.0399(11) Uani 0.9255(18) 1 d . . P A 2
Li4 Li 0.95939(6) 0.07998(3) 0.73411(5) 0.0323(3) Uani 0.502(2) 1 d . . P A 2
N4 N 0.9053(2) -0.00270(10) 0.72230(17) 0.0330(6) Uani 1 1 d . . . . .
N1 N 0.6147(2) 0.04162(11) 0.77222(17) 0.0347(6) Uani 1 1 d . . . . .
C34 C 0.8844(3) -0.02439(13) 0.6253(2) 0.0355(7) Uani 1 1 d . . . . .
N2 N 0.6500(2) 0.20033(11) 0.67969(18) 0.0368(6) Uani 1 1 d . . . . .
C28 C 0.9817(3) -0.04242(14) 0.7973(2) 0.0408(8) Uani 1 1 d . . . . .
N3 N 1.0059(2) 0.16293(11) 0.7463(2) 0.0451(7) Uani 1 1 d . . . . .
C7 C 0.5114(3) 0.00398(15) 0.7143(2) 0.0422(8) Uani 1 1 d . . . . .
C1 C 0.6269(3) 0.04415(14) 0.8736(2) 0.0384(7) Uani 1 1 d . . . . .
C10 C 0.6369(3) 0.25274(14) 0.7352(2) 0.0419(8) Uani 1 1 d . . . . .
C6 C 0.3926(3) 0.0207(2) 0.7299(3) 0.0587(10) Uani 1 1 d . . . . .
H6A H 0.328007 -0.006589 0.694872 0.070 Uiso 1 1 calc R U . . .
H6B H 0.368936 0.060768 0.705781 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5069(3) 0.06023(17) 0.8870(3) 0.0525(9) Uani 1 1 d . . . . .
H4A H 0.485071 0.100912 0.865373 0.063 Uiso 1 1 calc R U . . .
H4B H 0.516254 0.058621 0.953899 0.063 Uiso 1 1 calc R U . . .
C35 C 0.8290(3) 0.02641(15) 0.5596(2) 0.0451(8) Uani 1 1 d . . . . .
H35A H 0.884732 0.059812 0.573857 0.068 Uiso 1 1 calc R U . . .
H35B H 0.752053 0.037963 0.567457 0.068 Uiso 1 1 calc R U . . .
H35C H 0.814596 0.013965 0.495315 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5704(3) 0.20165(15) 0.5810(2) 0.0463(8) Uani 1 1 d . . . . .
C33 C 1.0051(3) -0.04074(15) 0.6113(2) 0.0449(8) Uani 1 1 d . . . . .
H33A H 0.988197 -0.058130 0.548843 0.054 Uiso 1 1 calc R U . . .
H33B H 1.052917 -0.004578 0.613760 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4973(3) 0.01470(17) 0.6131(2) 0.0492(9) Uani 1 1 d . . . . .
H8A H 0.474366 0.055665 0.597350 0.074 Uiso 1 1 calc R U . . .
H8B H 0.434189 -0.011152 0.574012 0.074 Uiso 1 1 calc R U . . .
H8C H 0.574092 0.006510 0.602435 0.074 Uiso 1 1 calc R U . . .
C25 C 1.0542(3) 0.18586(15) 0.6730(3) 0.0545(10) Uani 1 1 d . . . . .
C31 C 1.0998(3) -0.05819(17) 0.7793(3) 0.0543(10) Uani 1 1 d . . . . .
H31A H 1.150517 -0.022544 0.786972 0.065 Uiso 1 1 calc R U . . .
H31B H 1.144840 -0.087103 0.826312 0.065 Uiso 1 1 calc R U . . .
C2 C 0.7176(3) 0.09264(16) 0.9172(2) 0.0500(9) Uani 1 1 d . . . . .
H2A H 0.686321 0.130282 0.888295 0.075 Uiso 1 1 calc R U . . .
H2B H 0.794861 0.084122 0.907399 0.075 Uiso 1 1 calc R U . . .
H2C H 0.730017 0.094637 0.983900 0.075 Uiso 1 1 calc R U . . .
C13 C 0.6452(3) 0.31027(15) 0.6853(3) 0.0524(9) Uani 1 1 d . . . . .
H13A H 0.629001 0.343524 0.721363 0.063 Uiso 1 1 calc R U . . .
H13B H 0.728489 0.314782 0.683062 0.063 Uiso 1 1 calc R U . . .
C36 C 0.7960(3) -0.07608(15) 0.5945(2) 0.0484(9) Uani 1 1 d . . . . .
H36A H 0.726198 -0.069672 0.615711 0.073 Uiso 1 1 calc R U . . .
H36B H 0.836995 -0.112478 0.621539 0.073 Uiso 1 1 calc R U . . .
H36C H 0.768422 -0.079038 0.526693 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4042(3) 0.01855(19) 0.8334(3) 0.0607(10) Uani 1 1 d . . . . .
H5A H 0.422715 -0.021938 0.857235 0.073 Uiso 1 1 calc R U . . .
H5B H 0.327152 0.030791 0.841865 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5221(4) 0.25273(18) 0.7639(3) 0.0603(11) Uani 1 1 d . . . . .
H12A H 0.514296 0.214786 0.791638 0.090 Uiso 1 1 calc R U . . .
H12B H 0.450971 0.259430 0.709141 0.090 Uiso 1 1 calc R U . . .
H12C H 0.527862 0.283984 0.809317 0.090 Uiso 1 1 calc R U . . .
C20 C 1.0158(4) 0.15786(17) 0.9084(3) 0.0616(11) Uani 1 1 d . . . . .
H20A H 0.946998 0.184806 0.895938 0.092 Uiso 1 1 calc R U . . .
H20B H 1.068135 0.162465 0.972899 0.092 Uiso 1 1 calc R U . . .
H20C H 0.986044 0.117419 0.898272 0.092 Uiso 1 1 calc R U . . .
C19 C 1.0877(3) 0.17168(16) 0.8433(3) 0.0562(10) Uani 1 1 d . . . . .
C30 C 0.9158(4) -0.09862(15) 0.8100(3) 0.0582(10) Uani 1 1 d . . . . .
H30A H 0.902902 -0.124007 0.755694 0.087 Uiso 1 1 calc R U . . .
H30B H 0.837538 -0.088298 0.816466 0.087 Uiso 1 1 calc R U . . .
H30C H 0.965139 -0.119345 0.865752 0.087 Uiso 1 1 calc R U . . .
C32 C 1.0798(3) -0.08352(17) 0.6829(3) 0.0548(10) Uani 1 1 d . . . . .
H32A H 1.158728 -0.090217 0.673359 0.066 Uiso 1 1 calc R U . . .
H32B H 1.037127 -0.121565 0.676621 0.066 Uiso 1 1 calc R U . . .
C24 C 1.1040(4) 0.24806(17) 0.6937(3) 0.0699(13) Uani 1 1 d . . . . .
H24A H 1.036035 0.275455 0.687454 0.084 Uiso 1 1 calc R U . . .
H24B H 1.142882 0.259368 0.647292 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7449(4) 0.25324(18) 0.8252(3) 0.0604(10) Uani 1 1 d . . . . .
H11A H 0.820218 0.256419 0.810245 0.091 Uiso 1 1 calc R U . A 2
H11B H 0.745638 0.216826 0.859514 0.091 Uiso 1 1 calc R U . A 2
H11C H 0.737898 0.286786 0.863310 0.091 Uiso 1 1 calc R U . A 2
C23 C 1.1967(4) 0.25399(18) 0.7917(4) 0.0798(15) Uani 1 1 d . . . . .
H23A H 1.268298 0.229096 0.797608 0.096 Uiso 1 1 calc R U . . .
H23B H 1.223912 0.295203 0.803745 0.096 Uiso 1 1 calc R U . . .
C3 C 0.6760(4) -0.01213(16) 0.9285(2) 0.0530(9) Uani 1 1 d . . . . .
H3A H 0.614438 -0.042969 0.910101 0.080 Uiso 1 1 calc R U . . .
H3B H 0.696098 -0.004329 0.995042 0.080 Uiso 1 1 calc R U . . .
H3C H 0.748916 -0.024935 0.915335 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5785(4) 0.26038(16) 0.5340(3) 0.0613(11) Uani 1 1 d . . . . .
H15A H 0.659731 0.263902 0.527206 0.074 Uiso 1 1 calc R U . . .
H15B H 0.518070 0.260654 0.470964 0.074 Uiso 1 1 calc R U . . .
C29 C 1.0130(3) -0.00953(16) 0.8890(2) 0.0525(9) Uani 1 1 d . . . . .
H29A H 1.061675 0.025083 0.886672 0.079 Uiso 1 1 calc R U . . .
H29B H 1.059264 -0.035287 0.939578 0.079 Uiso 1 1 calc R U . . .
H29C H 0.938339 0.002783 0.899843 0.079 Uiso 1 1 calc R U . . .
C18 C 0.4349(3) 0.18856(19) 0.5659(3) 0.0636(11) Uani 1 1 d . . . . .
H18A H 0.428515 0.155830 0.605729 0.095 Uiso 1 1 calc R U . . .
H18B H 0.394178 0.178179 0.500787 0.095 Uiso 1 1 calc R U . . .
H18C H 0.396486 0.223405 0.581658 0.095 Uiso 1 1 calc R U . . .
C17 C 0.6153(4) 0.15374(17) 0.5300(3) 0.0594(10) Uani 1 1 d . . . . .
H17A H 0.698283 0.162618 0.532180 0.089 Uiso 1 1 calc R U . . .
H17B H 0.562657 0.152043 0.465201 0.089 Uiso 1 1 calc R U . . .
H17C H 0.613754 0.115844 0.559896 0.089 Uiso 1 1 calc R U . . .
C27 C 1.1482(4) 0.14664(19) 0.6508(4) 0.0832(15) Uani 1 1 d . . . . .
H27A H 1.222907 0.146107 0.704010 0.125 Uiso 1 1 calc R U . . .
H27B H 1.165360 0.162116 0.596342 0.125 Uiso 1 1 calc R U . . .
H27C H 1.116296 0.106693 0.637856 0.125 Uiso 1 1 calc R U . . .
C14 C 0.5568(4) 0.31279(16) 0.5873(3) 0.0607(11) Uani 1 1 d . . . . .
H14A H 0.472660 0.312157 0.588828 0.073 Uiso 1 1 calc R U . . .
H14B H 0.568646 0.349501 0.556703 0.073 Uiso 1 1 calc R U . . .
C21 C 1.2005(4) 0.13044(19) 0.8722(4) 0.0805(14) Uani 1 1 d . . . . .
H21A H 1.174785 0.090057 0.854190 0.121 Uiso 1 1 calc R U . . .
H21B H 1.239761 0.132418 0.939552 0.121 Uiso 1 1 calc R U . . .
H21C H 1.257700 0.142968 0.840969 0.121 Uiso 1 1 calc R U . . .
C26 C 0.9457(4) 0.1911(2) 0.5824(3) 0.0748(13) Uani 1 1 d . . . . .
H26A H 0.886727 0.219005 0.591596 0.112 Uiso 1 1 calc R U . A 2
H26B H 0.907277 0.152651 0.565979 0.112 Uiso 1 1 calc R U . A 2
H26C H 0.974186 0.205010 0.532244 0.112 Uiso 1 1 calc R U . A 2
C22 C 1.1346(4) 0.23444(18) 0.8606(3) 0.0717(13) Uani 1 1 d . . . . .
H22A H 1.066092 0.261119 0.856083 0.086 Uiso 1 1 calc R U . . .
H22B H 1.192668 0.237443 0.924278 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5332(3) -0.06262(16) 0.7305(3) 0.0528(9) Uani 1 1 d . . . . .
H9A H 0.611768 -0.073007 0.724589 0.079 Uiso 1 1 calc R U . . .
H9B H 0.468973 -0.084294 0.684255 0.079 Uiso 1 1 calc R U . . .
H9C H 0.532524 -0.072746 0.792840 0.079 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 N1 1.923(2) . ?
Cu1 N4 1.924(2) . ?
Cu1 Cu4 2.7364(9) . ?
Cu1 Cu2 2.7450(9) . ?
Cu2 N2 1.959(3) . ?
Cu2 N1 1.997(3) . ?
Cu2 Cu3 2.806(3) . ?
Cu3 N2 2.016(4) . ?
Cu3 N3 2.023(4) . ?
Cu3 Cu4 2.786(3) . ?
Cu4 N3 1.960(3) . ?
Cu4 N4 1.978(3) . ?
Li1 N1 1.923(2) . ?
Li1 N4 1.924(2) . ?
Li1 Li4 2.7364(9) . ?
Li1 Li2 2.7450(9) . ?
Li2 N2 1.959(3) . ?
Li2 N1 1.997(3) . ?
Li2 C16 2.763(3) . ?
Li2 Li3 2.806(3) . ?
Li3 N2 2.016(4) . ?
Li3 N3 2.023(4) . ?
Li3 C11 2.737(5) . ?
Li3 C26 2.748(5) . ?
Li3 Li4 2.786(3) . ?
Li4 N3 1.960(3) . ?
Li4 N4 1.978(3) . ?
Li4 C19 2.788(4) . ?
N4 C34 1.501(4) . ?
N4 C28 1.504(4) . ?
N1 C1 1.505(4) . ?
N1 C7 1.510(4) . ?
C34 C35 1.531(4) . ?
C34 C36 1.537(4) . ?
C34 C33 1.539(4) . ?
N2 C16 1.490(4) . ?
N2 C10 1.500(4) . ?
C28 C29 1.522(4) . ?
C28 C31 1.534(5) . ?
C28 C30 1.539(5) . ?
N3 C19 1.490(5) . ?
N3 C25 1.500(5) . ?
C7 C8 1.517(4) . ?
C7 C6 1.530(5) . ?
C7 C9 1.547(5) . ?
C1 C4 1.525(4) . ?
C1 C2 1.527(4) . ?
C1 C3 1.538(5) . ?
C10 C11 1.533(5) . ?
C10 C13 1.535(5) . ?
C10 C12 1.540(5) . ?
C6 C5 1.540(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 C5 1.541(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C16 C17 1.529(5) . ?
C16 C15 1.536(5) . ?
C16 C18 1.552(5) . ?
C33 C32 1.512(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C25 C24 1.527(5) . ?
C25 C27 1.536(5) . ?
C25 C26 1.547(6) . ?
C31 C32 1.524(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C13 C14 1.516(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 C19 1.526(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 C22 1.525(5) . ?
C19 C21 1.561(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C24 C23 1.541(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 C22 1.523(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C15 C14 1.513(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N4 177.22(11) . . ?
N1 Cu1 Cu4 136.49(8) . . ?
N4 Cu1 Cu4 46.28(7) . . ?
N1 Cu1 Cu2 46.67(8) . . ?
N4 Cu1 Cu2 135.89(8) . . ?
Cu4 Cu1 Cu2 92.53(3) . . ?
N2 Cu2 N1 176.16(11) . . ?
N2 Cu2 Cu1 131.71(8) . . ?
N1 Cu2 Cu1 44.45(7) . . ?
N2 Cu2 Cu3 45.94(9) . . ?
N1 Cu2 Cu3 130.46(9) . . ?
Cu1 Cu2 Cu3 88.35(6) . . ?
N2 Cu3 N3 176.55(19) . . ?
N2 Cu3 Cu4 131.96(14) . . ?
N3 Cu3 Cu4 44.71(9) . . ?
N2 Cu3 Cu2 44.29(9) . . ?
N3 Cu3 Cu2 132.29(14) . . ?
Cu4 Cu3 Cu2 90.19(8) . . ?
N3 Cu4 N4 177.41(11) . . ?
N3 Cu4 Cu1 132.75(9) . . ?
N4 Cu4 Cu1 44.68(7) . . ?
N3 Cu4 Cu3 46.54(10) . . ?
N4 Cu4 Cu3 131.00(10) . . ?
Cu1 Cu4 Cu3 88.93(6) . . ?
N1 Li1 N4 177.22(11) . . ?
N1 Li1 Li4 136.49(8) . . ?
N4 Li1 Li4 46.28(7) . . ?
N1 Li1 Li2 46.67(8) . . ?
N4 Li1 Li2 135.89(8) . . ?
Li4 Li1 Li2 92.53(3) . . ?
N2 Li2 N1 176.16(11) . . ?
N2 Li2 Li1 131.71(8) . . ?
N1 Li2 Li1 44.45(7) . . ?
N2 Li2 C16 31.30(10) . . ?
N1 Li2 C16 149.21(11) . . ?
Li1 Li2 C16 128.59(8) . . ?
N2 Li2 Li3 45.94(9) . . ?
N1 Li2 Li3 130.46(9) . . ?
Li1 Li2 Li3 88.35(6) . . ?
C16 Li2 Li3 66.59(10) . . ?
N2 Li3 N3 176.55(19) . . ?
N2 Li3 C11 59.80(13) . . ?
N3 Li3 C11 121.36(17) . . ?
N2 Li3 C26 121.96(17) . . ?
N3 Li3 C26 59.54(15) . . ?
C11 Li3 C26 141.42(17) . . ?
N2 Li3 Li4 131.96(14) . . ?
N3 Li3 Li4 44.71(9) . . ?
C11 Li3 Li4 135.15(14) . . ?
C26 Li3 Li4 75.79(12) . . ?
N2 Li3 Li2 44.29(9) . . ?
N3 Li3 Li2 132.29(14) . . ?
C11 Li3 Li2 76.23(11) . . ?
C26 Li3 Li2 135.02(14) . . ?
Li4 Li3 Li2 90.19(8) . . ?
N3 Li4 N4 177.41(11) . . ?
N3 Li4 Li1 132.75(9) . . ?
N4 Li4 Li1 44.68(7) . . ?
N3 Li4 Li3 46.54(10) . . ?
N4 Li4 Li3 131.00(10) . . ?
Li1 Li4 Li3 88.93(6) . . ?
N3 Li4 C19 30.75(12) . . ?
N4 Li4 C19 149.70(11) . . ?
Li1 Li4 C19 128.75(9) . . ?
Li3 Li4 C19 66.38(10) . . ?
C34 N4 C28 114.6(2) . . ?
C34 N4 Cu1 114.56(18) . . ?
C28 N4 Cu1 111.29(19) . . ?
C34 N4 Li1 114.56(18) . . ?
C28 N4 Li1 111.29(19) . . ?
C34 N4 Cu4 110.44(18) . . ?
C28 N4 Cu4 114.33(19) . . ?
Cu1 N4 Cu4 89.04(10) . . ?
C34 N4 Li4 110.44(18) . . ?
C28 N4 Li4 114.33(19) . . ?
Li1 N4 Li4 89.04(10) . . ?
C1 N1 C7 114.4(2) . . ?
C1 N1 Cu1 114.62(19) . . ?
C7 N1 Cu1 110.01(19) . . ?
C1 N1 Li1 114.62(19) . . ?
C7 N1 Li1 110.01(19) . . ?
C1 N1 Li2 109.41(19) . . ?
C7 N1 Li2 117.12(19) . . ?
Li1 N1 Li2 88.87(10) . . ?
C1 N1 Cu2 109.41(19) . . ?
C7 N1 Cu2 117.12(19) . . ?
Cu1 N1 Cu2 88.87(10) . . ?
N4 C34 C35 107.1(2) . . ?
N4 C34 C36 115.6(3) . . ?
C35 C34 C36 106.3(3) . . ?
N4 C34 C33 110.6(3) . . ?
C35 C34 C33 107.8(3) . . ?
C36 C34 C33 109.1(3) . . ?
C16 N2 C10 114.1(2) . . ?
C16 N2 Cu2 105.63(19) . . ?
C10 N2 Cu2 117.91(19) . . ?
C16 N2 Li2 105.63(19) . . ?
C10 N2 Li2 117.91(19) . . ?
C16 N2 Li3 120.6(2) . . ?
C10 N2 Li3 107.1(2) . . ?
Li2 N2 Li3 89.77(13) . . ?
C16 N2 Cu3 120.6(2) . . ?
C10 N2 Cu3 107.1(2) . . ?
Cu2 N2 Cu3 89.77(13) . . ?
N4 C28 C29 107.9(2) . . ?
N4 C28 C31 110.6(3) . . ?
C29 C28 C31 108.5(3) . . ?
N4 C28 C30 113.5(3) . . ?
C29 C28 C30 106.1(3) . . ?
C31 C28 C30 110.0(3) . . ?
C19 N3 C25 114.6(3) . . ?
C19 N3 Cu4 107.0(2) . . ?
C25 N3 Cu4 115.2(2) . . ?
C19 N3 Li4 107.0(2) . . ?
C25 N3 Li4 115.2(2) . . ?
C19 N3 Cu3 119.8(2) . . ?
C25 N3 Cu3 109.0(2) . . ?
Cu4 N3 Cu3 88.75(13) . . ?
C19 N3 Li3 119.8(2) . . ?
C25 N3 Li3 109.0(2) . . ?
Li4 N3 Li3 88.75(13) . . ?
N1 C7 C8 107.8(3) . . ?
N1 C7 C6 111.2(3) . . ?
C8 C7 C6 108.2(3) . . ?
N1 C7 C9 114.0(3) . . ?
C8 C7 C9 106.2(3) . . ?
C6 C7 C9 109.3(3) . . ?
N1 C1 C4 111.2(3) . . ?
N1 C1 C2 107.2(3) . . ?
C4 C1 C2 107.8(3) . . ?
N1 C1 C3 114.9(3) . . ?
C4 C1 C3 109.0(3) . . ?
C2 C1 C3 106.5(3) . . ?
N2 C10 C11 107.8(3) . . ?
N2 C10 C13 111.6(3) . . ?
C11 C10 C13 105.7(3) . . ?
N2 C10 C12 114.7(3) . . ?
C11 C10 C12 106.6(3) . . ?
C13 C10 C12 110.0(3) . . ?
C7 C6 C5 111.5(3) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C1 C4 C5 111.8(3) . . ?
C1 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C1 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C16 C17 107.1(3) . . ?
N2 C16 C15 112.1(3) . . ?
C17 C16 C15 107.7(3) . . ?
N2 C16 C18 114.7(3) . . ?
C17 C16 C18 106.8(3) . . ?
C15 C16 C18 108.2(3) . . ?
N2 C16 Li2 43.07(14) . . ?
C17 C16 Li2 84.6(2) . . ?
C15 C16 Li2 155.1(3) . . ?
C18 C16 Li2 87.8(2) . . ?
C32 C33 C34 113.4(3) . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C25 C24 112.4(3) . . ?
N3 C25 C27 115.4(3) . . ?
C24 C25 C27 109.6(3) . . ?
N3 C25 C26 107.1(3) . . ?
C24 C25 C26 105.0(3) . . ?
C27 C25 C26 106.6(4) . . ?
C32 C31 C28 113.3(3) . . ?
C32 C31 H31A 108.9 . . ?
C28 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C28 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C14 C13 C10 112.8(3) . . ?
C14 C13 H13A 109.0 . . ?
C10 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C10 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C6 C5 C4 108.6(3) . . ?
C6 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C19 C22 112.1(3) . . ?
N3 C19 C20 107.8(3) . . ?
C22 C19 C20 109.0(4) . . ?
N3 C19 C21 114.2(3) . . ?
C22 C19 C21 107.1(3) . . ?
C20 C19 C21 106.5(3) . . ?
N3 C19 Li4 42.26(14) . . ?
C22 C19 Li4 154.3(3) . . ?
C20 C19 Li4 86.0(2) . . ?
C21 C19 Li4 87.6(2) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C32 C31 108.8(3) . . ?
C33 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C25 C24 C23 112.5(4) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C10 C11 Li3 78.0(2) . . ?
C10 C11 H11A 109.5 . . ?
Li3 C11 H11A 50.7 . . ?
C10 C11 H11B 109.5 . . ?
Li3 C11 H11B 84.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
Li3 C11 H11C 159.6 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C23 C24 107.4(3) . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C14 C15 C16 113.1(3) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C14 C13 108.7(3) . . ?
C15 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C26 Li3 79.0(2) . . ?
C25 C26 H26A 109.5 . . ?
Li3 C26 H26A 53.0 . . ?
C25 C26 H26B 109.5 . . ?
Li3 C26 H26B 80.8 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
Li3 C26 H26C 162.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C22 C19 112.4(4) . . ?
C23 C22 H22A 109.1 . . ?
C19 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C19 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_aw1801
_database_code_depnum_ccdc_archive 'CCDC 1869338'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_aw1801              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....          2 Check
RESPONSE: There is no clear trend in the disagreeable reflections. Inspection of the frames did not reveal any obvious problems, nor was there any evidence for twinning.
;
# Added during the CSD deposition process: Monday 24 September 2018 11:28 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H59 Cu3.12 Li0.88 N3'
_chemical_formula_sum            'C33 H59 Cu3.12 Li0.88 N3'
_chemical_formula_weight         702.39

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.3883(2)
_cell_length_b                   18.8747(4)
_cell_length_c                   31.9081(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6858.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9156
_cell_measurement_theta_min      2.770
_cell_measurement_theta_max      66.60

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             2970
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.405
_shelx_estimated_absorpt_T_min   0.645
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5908
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 'SADABS (Bruker, 2016)' 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38994
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.770
_diffrn_reflns_theta_max         66.634
_diffrn_reflns_theta_full        66.634
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6044
_reflns_number_gt                5273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;
Substitutional disorder of Li4/Cu4 was identified. Li4/Cu4 were
constrained to have the same ADPs and atomic positions. The occupancies
refined to Li4:Cu4 0.88:0.12.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0122P)²+21.9181P] 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         6044
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_restrained_S_all      1.280
_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 0.41293(5) 0.56877(3) 0.38915(2) 0.02497(15) Uani 1 1 d . . . . .
N1 N 0.5116(3) 0.57961(16) 0.34023(10) 0.0194(7) Uani 1 1 d . . . . .
C1 C 0.4628(4) 0.5427(2) 0.30219(12) 0.0232(9) Uani 1 1 d . . . . .
C2 C 0.3287(4) 0.5515(2) 0.30263(13) 0.0280(10) Uani 1 1 d . . . . .
H2A H 0.297054 0.532572 0.328895 0.042 Uiso 1 1 calc R U . . .
H2B H 0.294534 0.525782 0.278910 0.042 Uiso 1 1 calc R U . . .
H2C H 0.308908 0.601931 0.300360 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5053(4) 0.5734(2) 0.26005(12) 0.0323(10) Uani 1 1 d . . . . .
H3A H 0.455869 0.555266 0.237321 0.049 Uiso 1 1 calc R U . . .
H3B H 0.586986 0.559349 0.255201 0.049 Uiso 1 1 calc R U . . .
H3C H 0.499988 0.625243 0.260860 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4880(4) 0.4629(2) 0.30429(14) 0.0310(10) Uani 1 1 d . . . . .
H4A H 0.441256 0.441877 0.327286 0.037 Uiso 1 1 calc R U . . .
H4B H 0.462549 0.440594 0.277735 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6175(4) 0.4464(2) 0.31153(15) 0.0342(11) Uani 1 1 d . . . . .
H5A H 0.628720 0.394558 0.314063 0.041 Uiso 1 1 calc R U . . .
H5B H 0.664572 0.463418 0.287476 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6574(4) 0.4827(2) 0.35126(14) 0.0343(11) Uani 1 1 d . . . . .
H6A H 0.742044 0.473118 0.355499 0.041 Uiso 1 1 calc R U . . .
H6B H 0.614325 0.462205 0.375339 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6376(4) 0.5630(2) 0.35048(13) 0.0247(9) Uani 1 1 d . . . . .
C8 C 0.6650(4) 0.5918(2) 0.39441(13) 0.0308(10) Uani 1 1 d . . . . .
H8A H 0.612905 0.569290 0.414918 0.046 Uiso 1 1 calc R U . . .
H8B H 0.652574 0.643185 0.394811 0.046 Uiso 1 1 calc R U . . .
H8C H 0.746845 0.581341 0.401525 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7268(4) 0.5980(2) 0.32040(14) 0.0324(10) Uani 1 1 d . . . . .
H9A H 0.721303 0.575627 0.292747 0.049 Uiso 1 1 calc R U . . .
H9B H 0.806390 0.591868 0.331489 0.049 Uiso 1 1 calc R U . . .
H9C H 0.709212 0.648632 0.317886 0.049 Uiso 1 1 calc R U . . .
Cu2 Cu 0.47602(5) 0.67960(3) 0.34356(2) 0.01993(14) Uani 1 1 d . . . . .
N2 N 0.4458(3) 0.77925(16) 0.34723(9) 0.0189(7) Uani 1 1 d . . . . .
C10 C 0.5325(4) 0.8180(2) 0.37492(12) 0.0233(8) Uani 1 1 d . . . . .
C11 C 0.5275(4) 0.7843(2) 0.41870(13) 0.0317(10) Uani 1 1 d . . . . .
H11A H 0.448124 0.789537 0.430187 0.048 Uiso 1 1 calc R U . . .
H11B H 0.583829 0.808126 0.437161 0.048 Uiso 1 1 calc R U . . .
H11C H 0.547246 0.733930 0.416698 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6611(4) 0.8122(2) 0.36084(14) 0.0323(10) Uani 1 1 d . . . . .
H12A H 0.672427 0.839665 0.335105 0.049 Uiso 1 1 calc R U . . .
H12B H 0.680414 0.762375 0.355527 0.049 Uiso 1 1 calc R U . . .
H12C H 0.712404 0.830753 0.382897 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4969(4) 0.8960(2) 0.37904(14) 0.0324(10) Uani 1 1 d . . . . .
H13A H 0.422035 0.898999 0.394700 0.039 Uiso 1 1 calc R U . . .
H13B H 0.557506 0.921359 0.395473 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4822(5) 0.9326(2) 0.33694(15) 0.0385(12) Uani 1 1 d . . . . .
H14A H 0.454418 0.981732 0.341299 0.046 Uiso 1 1 calc R U . . .
H14B H 0.558822 0.934593 0.322325 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3946(4) 0.8925(2) 0.31042(14) 0.0317(10) Uani 1 1 d . . . . .
H15A H 0.389870 0.915046 0.282470 0.038 Uiso 1 1 calc R U . . .
H15B H 0.316154 0.895904 0.323610 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4268(4) 0.8133(2) 0.30487(12) 0.0233(9) Uani 1 1 d . . . . .
C17 C 0.3246(4) 0.7763(2) 0.28334(13) 0.0323(10) Uani 1 1 d . . . . .
H17A H 0.253457 0.781925 0.300268 0.048 Uiso 1 1 calc R U . . .
H17B H 0.342534 0.725743 0.280262 0.048 Uiso 1 1 calc R U . . .
H17C H 0.312111 0.797257 0.255603 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5326(4) 0.8061(2) 0.27492(13) 0.0302(10) Uani 1 1 d . . . . .
H18A H 0.563703 0.757702 0.276453 0.045 Uiso 1 1 calc R U . . .
H18B H 0.593966 0.839728 0.283126 0.045 Uiso 1 1 calc R U . . .
H18C H 0.507409 0.816125 0.246164 0.045 Uiso 1 1 calc R U . . .
Cu3 Cu 0.29756(5) 0.76229(3) 0.37546(2) 0.02068(14) Uani 1 1 d . . . . .
N3 N 0.1560(3) 0.73595(17) 0.40404(9) 0.0207(7) Uani 1 1 d . . . . .
C19 C 0.1220(4) 0.7808(2) 0.44066(13) 0.0298(10) Uani 1 1 d . . . . .
C20 C 0.2249(5) 0.7853(4) 0.47053(15) 0.0569(17) Uani 1 1 d . . . . .
H20A H 0.251860 0.737420 0.477462 0.085 Uiso 1 1 calc R U . . .
H20B H 0.200442 0.809682 0.496211 0.085 Uiso 1 1 calc R U . . .
H20C H 0.288941 0.811738 0.457272 0.085 Uiso 1 1 calc R U . . .
C21 C 0.0910(6) 0.8586(3) 0.42907(17) 0.0523(15) Uani 1 1 d . . . . .
H21A H 0.152211 0.878060 0.410802 0.078 Uiso 1 1 calc R U . . .
H21B H 0.085815 0.887115 0.454680 0.078 Uiso 1 1 calc R U . . .
H21C H 0.015375 0.859752 0.414413 0.078 Uiso 1 1 calc R U . . .
C22 C 0.0188(4) 0.7477(3) 0.46474(13) 0.0365(11) Uani 1 1 d . . . . .
H22A H 0.046461 0.704382 0.479169 0.044 Uiso 1 1 calc R U . . .
H22B H -0.008086 0.781483 0.486463 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0840(5) 0.7288(4) 0.43688(15) 0.0553(16) Uani 1 1 d . . . . .
H23A H -0.118883 0.772419 0.425001 0.066 Uiso 1 1 calc R U . . .
H23B H -0.145058 0.704216 0.453520 0.066 Uiso 1 1 calc R U . . .
C24 C -0.0421(4) 0.6809(3) 0.40175(15) 0.0491(15) Uani 1 1 d . . . . .
H24A H -0.108808 0.670475 0.382861 0.059 Uiso 1 1 calc R U . . .
H24B H -0.014678 0.635532 0.413828 0.059 Uiso 1 1 calc R U . . .
C25 C 0.0582(4) 0.7143(2) 0.37609(13) 0.0270(9) Uani 1 1 d . . . . .
C26 C 0.1049(4) 0.6564(3) 0.34690(14) 0.0375(11) Uani 1 1 d . . . . .
H26A H 0.040756 0.638501 0.329391 0.056 Uiso 1 1 calc R U . . .
H26B H 0.137310 0.617506 0.363650 0.056 Uiso 1 1 calc R U . . .
H26C H 0.166668 0.676141 0.328971 0.056 Uiso 1 1 calc R U . . .
C27 C 0.0088(5) 0.7731(3) 0.34825(15) 0.0484(14) Uani 1 1 d . . . . .
H27A H -0.043065 0.752348 0.327030 0.073 Uiso 1 1 calc R U . . .
H27B H 0.073566 0.797973 0.334401 0.073 Uiso 1 1 calc R U . . .
H27C H -0.035772 0.806589 0.365491 0.073 Uiso 1 1 calc R U . . .
Li4 Li 0.2430(3) 0.65492(17) 0.41953(10) 0.0331(12) Uani 0.876(3) 1 d . . P A 1
Cu4 Cu 0.2430(3) 0.65492(17) 0.41953(10) 0.0331(12) Uani 0.124(3) 1 d . . P A 2
C28 C 0.3219(4) 0.5534(2) 0.43879(13) 0.0277(10) Uani 1 1 d . . . . .
C29 C 0.3660(5) 0.5689(3) 0.47850(14) 0.0402(12) Uani 1 1 d . . . . .
H29A H 0.438237 0.593881 0.480620 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3086(6) 0.5493(4) 0.51496(16) 0.0646(18) Uani 1 1 d . . . . .
H30A H 0.343122 0.559261 0.541427 0.078 Uiso 1 1 calc R U . . .
C31 C 0.2026(6) 0.5159(4) 0.51295(17) 0.0656(18) Uani 1 1 d . . . . .
H31A H 0.161892 0.503976 0.537956 0.079 Uiso 1 1 calc R U . . .
C32 C 0.1550(5) 0.4994(3) 0.47459(16) 0.0487(14) Uani 1 1 d . . . . .
H32A H 0.082621 0.474536 0.472943 0.058 Uiso 1 1 calc R U . . .
C33 C 0.2130(4) 0.5191(2) 0.43854(13) 0.0313(10) Uani 1 1 d . . . . .
H33B H 0.177297 0.509047 0.412292 0.038 Uiso 1 1 calc R U . A 1


_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 C28 1.915(4) . ?
Cu1 N1 1.934(3) . ?
Cu1 Cu2 2.6474(8) . ?
Cu1 Li4 2.707(3) . ?
Cu1 Cu4 2.707(3) . ?
N1 C7 1.505(5) . ?
N1 C1 1.506(5) . ?
N1 Cu2 1.933(3) . ?
C1 C4 1.534(6) . ?
C1 C2 1.537(6) . ?
C1 C3 1.542(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.524(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.511(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.533(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.535(6) . ?
C7 C9 1.546(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Cu2 N2 1.916(3) . ?
Cu2 Cu3 2.7574(8) . ?
N2 C16 1.512(5) . ?
N2 C10 1.513(5) . ?
N2 Cu3 1.940(3) . ?
C10 C13 1.534(6) . ?
C10 C11 1.535(5) . ?
C10 C12 1.536(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.519(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.511(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.549(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.521(6) . ?
C16 C18 1.545(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cu3 N3 1.918(3) . ?
Cu3 Cu4 2.544(3) . ?
Cu3 Li4 2.544(3) . ?
N3 C25 1.485(5) . ?
N3 C19 1.494(5) . ?
N3 Cu4 1.888(5) . ?
N3 Li4 1.888(5) . ?
C19 C20 1.513(6) . ?
C19 C22 1.537(6) . ?
C19 C21 1.555(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.513(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.539(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.529(6) . ?
C25 C26 1.531(6) . ?
C25 Li4 2.757(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Li4 C28 2.204(5) . ?
Li4 C33 2.656(6) . ?
Cu4 C28 2.204(5) . ?
C28 C29 1.394(6) . ?
C28 C33 1.399(6) . ?
C29 C30 1.385(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.364(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.374(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.378(6) . ?
C32 H32A 0.9500 . ?
C33 H33B 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
C28 Cu1 N1 176.35(17) . . ?
C28 Cu1 Cu2 136.16(13) . . ?
N1 Cu1 Cu2 46.78(9) . . ?
C28 Cu1 Li4 53.70(15) . . ?
N1 Cu1 Li4 129.84(12) . . ?
Cu2 Cu1 Li4 85.19(7) . . ?
C28 Cu1 Cu4 53.70(15) . . ?
N1 Cu1 Cu4 129.84(12) . . ?
Cu2 Cu1 Cu4 85.19(7) . . ?
C7 N1 C1 115.5(3) . . ?
C7 N1 Cu2 113.0(2) . . ?
C1 N1 Cu2 114.8(2) . . ?
C7 N1 Cu1 110.9(2) . . ?
C1 N1 Cu1 112.8(2) . . ?
Cu2 N1 Cu1 86.40(13) . . ?
N1 C1 C4 110.5(3) . . ?
N1 C1 C2 108.0(3) . . ?
C4 C1 C2 107.0(4) . . ?
N1 C1 C3 114.4(3) . . ?
C4 C1 C3 110.4(3) . . ?
C2 C1 C3 106.2(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 112.9(4) . . ?
C5 C4 H4A 109.0 . . ?
C1 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C1 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 109.0(4) . . ?
C6 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 C7 113.0(4) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C6 110.5(3) . . ?
N1 C7 C8 108.6(3) . . ?
C6 C7 C8 107.8(3) . . ?
N1 C7 C9 113.7(3) . . ?
C6 C7 C9 109.6(4) . . ?
C8 C7 C9 106.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 Cu2 N1 178.23(14) . . ?
N2 Cu2 Cu1 133.89(10) . . ?
N1 Cu2 Cu1 46.82(10) . . ?
N2 Cu2 Cu3 44.69(10) . . ?
N1 Cu2 Cu3 136.66(10) . . ?
Cu1 Cu2 Cu3 92.54(2) . . ?
C16 N2 C10 114.2(3) . . ?
C16 N2 Cu2 112.9(2) . . ?
C10 N2 Cu2 113.1(2) . . ?
C16 N2 Cu3 111.2(2) . . ?
C10 N2 Cu3 112.1(2) . . ?
Cu2 N2 Cu3 91.31(13) . . ?
N2 C10 C13 110.0(3) . . ?
N2 C10 C11 107.9(3) . . ?
C13 C10 C11 108.0(3) . . ?
N2 C10 C12 114.7(3) . . ?
C13 C10 C12 110.2(4) . . ?
C11 C10 C12 105.8(4) . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 112.9(4) . . ?
C14 C13 H13A 109.0 . . ?
C10 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C10 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 109.9(4) . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 113.0(4) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N2 C16 C17 108.5(3) . . ?
N2 C16 C18 113.8(3) . . ?
C17 C16 C18 106.1(3) . . ?
N2 C16 C15 110.0(3) . . ?
C17 C16 C15 108.3(4) . . ?
C18 C16 C15 109.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 Cu3 N2 174.31(14) . . ?
N3 Cu3 Cu4 47.56(13) . . ?
N2 Cu3 Cu4 126.93(12) . . ?
N3 Cu3 Li4 47.56(13) . . ?
N2 Cu3 Li4 126.93(12) . . ?
N3 Cu3 Cu2 130.42(10) . . ?
N2 Cu3 Cu2 44.00(9) . . ?
Cu4 Cu3 Cu2 86.17(8) . . ?
Li4 Cu3 Cu2 86.17(8) . . ?
C25 N3 C19 115.6(3) . . ?
C25 N3 Cu4 109.1(3) . . ?
C19 N3 Cu4 113.0(3) . . ?
C25 N3 Li4 109.1(3) . . ?
C19 N3 Li4 113.0(3) . . ?
C25 N3 Cu3 114.6(2) . . ?
C19 N3 Cu3 116.3(3) . . ?
Cu4 N3 Cu3 83.89(17) . . ?
Li4 N3 Cu3 83.89(17) . . ?
N3 C19 C20 108.9(4) . . ?
N3 C19 C22 111.0(4) . . ?
C20 C19 C22 107.5(4) . . ?
N3 C19 C21 114.1(4) . . ?
C20 C19 C21 105.8(4) . . ?
C22 C19 C21 109.2(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 113.2(4) . . ?
C23 C22 H22A 108.9 . . ?
C19 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C19 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 109.4(4) . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 C25 112.6(4) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N3 C25 C27 115.1(4) . . ?
N3 C25 C26 107.5(3) . . ?
C27 C25 C26 107.0(4) . . ?
N3 C25 C24 110.5(3) . . ?
C27 C25 C24 109.4(4) . . ?
C26 C25 C24 106.9(4) . . ?
N3 C25 Li4 40.31(19) . . ?
C27 C25 Li4 150.2(3) . . ?
C26 C25 Li4 75.6(3) . . ?
C24 C25 Li4 97.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 Li4 C28 172.4(3) . . ?
N3 Li4 Cu3 48.55(12) . . ?
C28 Li4 Cu3 138.3(2) . . ?
N3 Li4 C33 140.7(2) . . ?
C28 Li4 C33 31.75(16) . . ?
Cu3 Li4 C33 157.90(17) . . ?
N3 Li4 Cu1 140.16(18) . . ?
C28 Li4 Cu1 44.44(13) . . ?
Cu3 Li4 Cu1 96.08(11) . . ?
C33 Li4 Cu1 66.05(12) . . ?
N3 Li4 C25 30.58(14) . . ?
C28 Li4 C25 143.6(2) . . ?
Cu3 Li4 C25 65.49(12) . . ?
C33 Li4 C25 114.12(18) . . ?
Cu1 Li4 C25 127.56(15) . . ?
N3 Cu4 C28 172.4(3) . . ?
N3 Cu4 Cu3 48.55(12) . . ?
C28 Cu4 Cu3 138.3(2) . . ?
N3 Cu4 Cu1 140.16(18) . . ?
C28 Cu4 Cu1 44.44(13) . . ?
Cu3 Cu4 Cu1 96.08(11) . . ?
C29 C28 C33 115.0(4) . . ?
C29 C28 Cu1 121.6(4) . . ?
C33 C28 Cu1 123.1(3) . . ?
C29 C28 Li4 102.6(3) . . ?
C33 C28 Li4 92.2(3) . . ?
Cu1 C28 Li4 81.85(17) . . ?
C29 C28 Cu4 102.6(3) . . ?
C33 C28 Cu4 92.2(3) . . ?
Cu1 C28 Cu4 81.85(17) . . ?
C30 C29 C28 122.5(5) . . ?
C30 C29 H29A 118.8 . . ?
C28 C29 H29A 118.8 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 119.7(5) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C31 C32 C33 119.6(5) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C32 C33 C28 123.0(4) . . ?
C32 C33 Li4 120.9(4) . . ?
C28 C33 Li4 56.0(2) . . ?
C32 C33 H33B 118.5 . . ?
C28 C33 H33B 118.5 . . ?
Li4 C33 H33B 92.7 . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_aw1809
_database_code_depnum_ccdc_archive 'CCDC 1869340'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_aw1809              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....          7 Check
RESPONSE: There is no clear trend in the most disagreeable reflections. This is most likely due to splitting/streaking in some high-angle reflections that is visible in the diffraction frames. Unfortunately, a better quality crystal was not available at the time. 
;
# Added during the CSD deposition process: Monday 24 September 2018 11:28 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H59 Cu4 N3'
_chemical_formula_sum            'C33 H59 Cu4 N3'
_chemical_formula_weight         751.99

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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   11.2175(4)
_cell_length_b                   15.9250(6)
_cell_length_c                   18.9824(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3391.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9800
_cell_measurement_theta_min      2.775
_cell_measurement_theta_max      66.6

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.997
_shelx_estimated_absorpt_T_min   0.572
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 'SADABS (Bruker, 2016)' 
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23738
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         66.611
_diffrn_reflns_theta_full        66.611
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.933
_reflns_number_total             5601
_reflns_number_gt                5484
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_max     0.869
_reflns_Friedel_fraction_full    0.869

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0412P)²+1.9401P] 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_abs_structure_details 
;
 Flack x determined using 2408 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5601
_refine_ls_number_parameters     373
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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 0.60447(6) 0.71963(3) 0.38685(3) 0.01660(14) Uani 1 1 d . . . . .
N1 N 0.4990(3) 0.81672(19) 0.39107(19) 0.0146(7) Uani 1 1 d . . . . .
C1 C 0.3464(4) 0.7064(3) 0.4017(2) 0.0225(9) Uani 1 1 d . . . . .
H1A H 0.400369 0.665907 0.379448 0.034 Uiso 1 1 calc R U . . .
H1B H 0.263714 0.691274 0.390988 0.034 Uiso 1 1 calc R U . . .
H1C H 0.358554 0.705792 0.452779 0.034 Uiso 1 1 calc R U . . .
Cu2 Cu 0.52980(5) 0.81369(3) 0.49131(3) 0.01436(14) Uani 1 1 d . . . . .
N2 N 0.5578(3) 0.8085(2) 0.59146(17) 0.0136(7) Uani 1 1 d . . . . .
C2 C 0.2799(4) 0.8539(3) 0.4072(3) 0.0243(10) Uani 1 1 d . . . . .
H2A H 0.294661 0.857514 0.457978 0.036 Uiso 1 1 calc R U . . .
H2B H 0.199464 0.831927 0.398969 0.036 Uiso 1 1 calc R U . . .
H2C H 0.286761 0.909940 0.386205 0.036 Uiso 1 1 calc R U . . .
Cu3 Cu 0.70653(5) 0.75041(3) 0.57330(3) 0.01452(14) Uani 1 1 d . . . . .
N3 N 0.8486(3) 0.6913(2) 0.54622(19) 0.0150(7) Uani 1 1 d . . . . .
C3 C 0.3725(4) 0.7946(3) 0.3731(2) 0.0177(9) Uani 1 1 d . . . . .
Cu4 Cu 0.75675(6) 0.66091(3) 0.46296(3) 0.01740(14) Uani 1 1 d . . . . .
C4 C 0.3531(5) 0.7925(3) 0.2927(2) 0.0250(10) Uani 1 1 d . . . . .
H4A H 0.398202 0.744788 0.272490 0.030 Uiso 1 1 calc R U . . .
H4B H 0.267510 0.783216 0.282784 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3931(4) 0.8735(3) 0.2573(2) 0.0267(10) Uani 1 1 d . . . . .
H5A H 0.344338 0.921042 0.274439 0.032 Uiso 1 1 calc R U . . .
H5B H 0.382310 0.868935 0.205641 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5239(4) 0.8888(3) 0.2743(2) 0.0238(10) Uani 1 1 d . . . . .
H6A H 0.549481 0.942143 0.252186 0.029 Uiso 1 1 calc R U . . .
H6B H 0.572355 0.842987 0.253692 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5480(4) 0.8933(3) 0.3540(2) 0.0169(9) Uani 1 1 d . . . . .
C8 C 0.6837(4) 0.8929(3) 0.3635(2) 0.0239(10) Uani 1 1 d . . . . .
H8A H 0.703054 0.896816 0.413717 0.036 Uiso 1 1 calc R U . . .
H8B H 0.718265 0.940991 0.338529 0.036 Uiso 1 1 calc R U . . .
H8C H 0.716617 0.840735 0.344221 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5038(4) 0.9771(3) 0.3841(3) 0.0247(10) Uani 1 1 d . . . . .
H9A H 0.512987 0.976935 0.435482 0.037 Uiso 1 1 calc R U . . .
H9B H 0.419537 0.984831 0.372126 0.037 Uiso 1 1 calc R U . . .
H9C H 0.550668 1.023223 0.364042 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5775(4) 0.8938(3) 0.6244(2) 0.0178(9) Uani 1 1 d . . . . .
C11 C 0.6825(5) 0.9352(3) 0.5872(3) 0.0283(11) Uani 1 1 d . . . . .
H11A H 0.754474 0.901440 0.594624 0.042 Uiso 1 1 calc R U . . .
H11B H 0.694768 0.991624 0.606391 0.042 Uiso 1 1 calc R U . . .
H11C H 0.665739 0.939032 0.536630 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4709(4) 0.9545(3) 0.6162(3) 0.0249(10) Uani 1 1 d . . . . .
H12A H 0.441536 0.952380 0.567627 0.037 Uiso 1 1 calc R U . . .
H12B H 0.496624 1.011809 0.627310 0.037 Uiso 1 1 calc R U . . .
H12C H 0.407030 0.937800 0.648510 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6087(5) 0.8837(3) 0.7027(2) 0.0274(11) Uani 1 1 d . . . . .
H13A H 0.688231 0.857057 0.706557 0.033 Uiso 1 1 calc R U . . .
H13B H 0.613966 0.940033 0.724446 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5195(5) 0.8315(3) 0.7436(2) 0.0328(12) Uani 1 1 d . . . . .
H14A H 0.442113 0.861273 0.745656 0.039 Uiso 1 1 calc R U . . .
H14B H 0.548279 0.823269 0.792409 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5031(5) 0.7462(3) 0.7078(3) 0.0271(10) Uani 1 1 d . . . . .
H15A H 0.440078 0.714518 0.732799 0.033 Uiso 1 1 calc R U . . .
H15B H 0.578182 0.713895 0.711731 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4692(4) 0.7541(3) 0.6300(2) 0.0178(9) Uani 1 1 d . . . . .
C17 C 0.4719(4) 0.6657(3) 0.5977(3) 0.0238(10) Uani 1 1 d . . . . .
H17A H 0.553041 0.643181 0.600359 0.036 Uiso 1 1 calc R U . . .
H17B H 0.446755 0.668556 0.548307 0.036 Uiso 1 1 calc R U . . .
H17C H 0.417519 0.628958 0.623842 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3380(4) 0.7827(3) 0.6234(3) 0.0244(10) Uani 1 1 d . . . . .
H18A H 0.325346 0.833085 0.652009 0.037 Uiso 1 1 calc R U . . .
H18B H 0.285287 0.737719 0.639917 0.037 Uiso 1 1 calc R U . . .
H18C H 0.320039 0.795308 0.573950 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9526(4) 0.7465(3) 0.5254(2) 0.0183(9) Uani 1 1 d . . . . .
C20 C 0.9091(4) 0.8096(3) 0.4705(3) 0.0260(10) Uani 1 1 d . . . . .
H20A H 0.876096 0.779440 0.430007 0.039 Uiso 1 1 calc R U . . .
H20B H 0.976095 0.844577 0.455094 0.039 Uiso 1 1 calc R U . . .
H20C H 0.847302 0.845324 0.491350 0.039 Uiso 1 1 calc R U . . .
C21 C 1.0047(5) 0.7980(3) 0.5866(3) 0.0271(10) Uani 1 1 d . . . . .
H21A H 0.939716 0.823927 0.613315 0.041 Uiso 1 1 calc R U . . .
H21B H 1.057001 0.841917 0.567751 0.041 Uiso 1 1 calc R U . . .
H21C H 1.050691 0.760983 0.617585 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0513(4) 0.6944(3) 0.4908(3) 0.0283(10) Uani 1 1 d . . . . .
H22A H 1.022882 0.674312 0.444429 0.034 Uiso 1 1 calc R U . . .
H22B H 1.121303 0.730958 0.482527 0.034 Uiso 1 1 calc R U . . .
C23 C 1.0903(5) 0.6192(3) 0.5344(3) 0.0313(11) Uani 1 1 d . . . . .
H23A H 1.129745 0.638621 0.578102 0.038 Uiso 1 1 calc R U . . .
H23B H 1.148282 0.585154 0.507333 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9820(4) 0.5658(3) 0.5529(3) 0.0288(11) Uani 1 1 d . . . . .
H24A H 1.007605 0.519340 0.584119 0.035 Uiso 1 1 calc R U . . .
H24B H 0.949899 0.540515 0.509170 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8821(4) 0.6155(3) 0.5897(2) 0.0185(9) Uani 1 1 d . . . . .
C26 C 0.7733(4) 0.5583(3) 0.5942(3) 0.0277(11) Uani 1 1 d . . . . .
H26A H 0.743681 0.546589 0.546629 0.042 Uiso 1 1 calc R U . . .
H26B H 0.710790 0.586070 0.621680 0.042 Uiso 1 1 calc R U . . .
H26C H 0.795673 0.505481 0.617157 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9179(5) 0.6364(3) 0.6660(3) 0.0309(11) Uani 1 1 d . . . . .
H27A H 0.867838 0.682216 0.683689 0.046 Uiso 1 1 calc R U . . .
H27B H 1.001738 0.653585 0.667272 0.046 Uiso 1 1 calc R U . . .
H27C H 0.906863 0.586624 0.695706 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6955(4) 0.6152(3) 0.3722(2) 0.0197(9) Uani 1 1 d . . . . .
C29 C 0.7948(4) 0.6127(3) 0.3261(2) 0.0234(10) Uani 1 1 d . . . . .
H29A H 0.845003 0.660577 0.322962 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8216(5) 0.5429(3) 0.2853(3) 0.0349(12) Uani 1 1 d . . . . .
H30A H 0.889187 0.543352 0.255197 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7495(6) 0.4728(3) 0.2888(3) 0.0416(15) Uani 1 1 d . . . . .
H31B H 0.767321 0.424931 0.260949 0.050 Uiso 1 1 calc R U . . .
C32 C 0.6516(6) 0.4723(3) 0.3327(3) 0.0351(12) Uani 1 1 d . . . . .
H32A H 0.601575 0.424179 0.334433 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6257(5) 0.5419(3) 0.3745(3) 0.0261(10) Uani 1 1 d . . . . .
H33A H 0.559124 0.539756 0.405300 0.031 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 N1 1.948(3) . ?
Cu1 C28 1.971(4) . ?
Cu1 Cu4 2.4248(9) . ?
Cu1 Cu2 2.6224(8) . ?
N1 C3 1.502(5) . ?
N1 C7 1.511(5) . ?
N1 Cu2 1.934(4) . ?
C1 C3 1.532(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cu2 N2 1.929(3) . ?
Cu2 Cu3 2.7144(8) . ?
N2 C16 1.508(5) . ?
N2 C10 1.511(5) . ?
N2 Cu3 1.939(4) . ?
C2 C3 1.547(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Cu3 N3 1.921(4) . ?
Cu3 Cu4 2.5953(9) . ?
N3 C25 1.510(5) . ?
N3 C19 1.513(6) . ?
N3 Cu4 1.948(4) . ?
C3 C4 1.542(6) . ?
Cu4 C28 1.992(4) . ?
C4 C5 1.522(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.522(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.539(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.533(7) . ?
C7 C9 1.535(6) . ?
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 C11 1.523(7) . ?
C10 C13 1.535(6) . ?
C10 C12 1.546(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.515(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.529(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.536(6) . ?
C16 C18 1.546(6) . ?
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 C20 1.527(6) . ?
C19 C22 1.532(6) . ?
C19 C21 1.537(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.520(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.524(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.540(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.524(6) . ?
C25 C27 1.541(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.406(6) . ?
C28 C29 1.418(7) . ?
C29 C30 1.386(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.380(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.377(9) . ?
C31 H31B 0.9500 . ?
C32 C33 1.394(7) . ?
C32 H32A 0.9500 . ?
C33 H33A 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
N1 Cu1 C28 171.81(17) . . ?
N1 Cu1 Cu4 135.17(11) . . ?
C28 Cu1 Cu4 52.68(13) . . ?
N1 Cu1 Cu2 47.29(11) . . ?
C28 Cu1 Cu2 138.93(13) . . ?
Cu4 Cu1 Cu2 89.70(3) . . ?
C3 N1 C7 115.3(3) . . ?
C3 N1 Cu2 112.7(3) . . ?
C7 N1 Cu2 114.4(3) . . ?
C3 N1 Cu1 112.2(2) . . ?
C7 N1 Cu1 113.6(3) . . ?
Cu2 N1 Cu1 84.97(14) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 Cu2 N1 178.64(15) . . ?
N2 Cu2 Cu1 131.99(10) . . ?
N1 Cu2 Cu1 47.74(10) . . ?
N2 Cu2 Cu3 45.58(11) . . ?
N1 Cu2 Cu3 134.72(11) . . ?
Cu1 Cu2 Cu3 89.33(3) . . ?
C16 N2 C10 114.4(3) . . ?
C16 N2 Cu2 113.3(3) . . ?
C10 N2 Cu2 113.2(3) . . ?
C16 N2 Cu3 112.3(2) . . ?
C10 N2 Cu3 112.1(3) . . ?
Cu2 N2 Cu3 89.16(14) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 Cu3 N2 174.52(15) . . ?
N3 Cu3 Cu4 48.32(11) . . ?
N2 Cu3 Cu4 126.33(10) . . ?
N3 Cu3 Cu2 129.38(11) . . ?
N2 Cu3 Cu2 45.27(10) . . ?
Cu4 Cu3 Cu2 84.24(3) . . ?
C25 N3 C19 114.6(3) . . ?
C25 N3 Cu3 116.9(3) . . ?
C19 N3 Cu3 115.2(2) . . ?
C25 N3 Cu4 112.0(3) . . ?
C19 N3 Cu4 109.9(3) . . ?
Cu3 N3 Cu4 84.25(15) . . ?
N1 C3 C1 108.4(3) . . ?
N1 C3 C4 111.3(4) . . ?
C1 C3 C4 107.7(4) . . ?
N1 C3 C2 113.4(3) . . ?
C1 C3 C2 106.5(4) . . ?
C4 C3 C2 109.4(4) . . ?
N3 Cu4 C28 167.12(17) . . ?
N3 Cu4 Cu1 139.48(10) . . ?
C28 Cu4 Cu1 51.88(12) . . ?
N3 Cu4 Cu3 47.43(10) . . ?
C28 Cu4 Cu3 145.44(14) . . ?
Cu1 Cu4 Cu3 96.67(3) . . ?
C5 C4 C3 112.2(4) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 109.0(4) . . ?
C4 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 C7 112.7(4) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C8 107.7(3) . . ?
N1 C7 C9 114.3(3) . . ?
C8 C7 C9 106.3(4) . . ?
N1 C7 C6 110.9(3) . . ?
C8 C7 C6 106.8(4) . . ?
C9 C7 C6 110.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 108.1(3) . . ?
N2 C10 C13 109.8(3) . . ?
C11 C10 C13 108.6(4) . . ?
N2 C10 C12 114.0(4) . . ?
C11 C10 C12 106.3(4) . . ?
C13 C10 C12 109.8(4) . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 113.8(4) . . ?
C14 C13 H13A 108.8 . . ?
C10 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C10 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 109.8(4) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 112.7(4) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N2 C16 C15 110.5(4) . . ?
N2 C16 C17 108.7(3) . . ?
C15 C16 C17 107.7(4) . . ?
N2 C16 C18 114.8(3) . . ?
C15 C16 C18 109.8(4) . . ?
C17 C16 C18 104.8(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 108.3(4) . . ?
N3 C19 C22 110.8(3) . . ?
C20 C19 C22 107.2(4) . . ?
N3 C19 C21 113.9(4) . . ?
C20 C19 C21 106.6(4) . . ?
C22 C19 C21 109.7(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 113.7(4) . . ?
C23 C22 H22A 108.8 . . ?
C19 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C19 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 109.6(4) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 C25 113.4(4) . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N3 C25 C26 108.1(3) . . ?
N3 C25 C24 110.2(4) . . ?
C26 C25 C24 107.5(4) . . ?
N3 C25 C27 113.9(4) . . ?
C26 C25 C27 106.5(4) . . ?
C24 C25 C27 110.3(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 115.6(4) . . ?
C33 C28 Cu1 114.1(3) . . ?
C29 C28 Cu1 121.2(3) . . ?
C33 C28 Cu4 118.0(3) . . ?
C29 C28 Cu4 105.9(3) . . ?
Cu1 C28 Cu4 75.45(15) . . ?
C30 C29 C28 122.5(5) . . ?
C30 C29 H29A 118.7 . . ?
C28 C29 H29A 118.7 . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31B 119.9 . . ?
C30 C31 H31B 119.9 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C32 C33 C28 121.8(5) . . ?
C32 C33 H33A 119.1 . . ?
C28 C33 H33A 119.1 . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.066

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

data_aw1718
_database_code_depnum_ccdc_archive 'CCDC 1869337'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 Cu2 Li2 N2'
_chemical_formula_sum            'C30 H46 Cu2 Li2 N2'
_chemical_formula_weight         575.65

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.6647(2)
_cell_length_b                   16.1964(4)
_cell_length_c                   21.7364(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3050.42(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8514
_cell_measurement_theta_min      4.068
_cell_measurement_theta_max      66.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.839
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 'SADABS (Bruker, 2016)' 
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20457
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.068
_diffrn_reflns_theta_max         66.424
_diffrn_reflns_theta_full        66.424
_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             2678
_reflns_number_gt                2186
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0355P)²+1.5251P] 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         2678
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.36601(3) 0.60269(2) 0.49613(2) 0.02751(12) Uani 1 1 d . . . . .
Li1 Li 0.5356(4) 0.5131(2) 0.58061(19) 0.0388(9) Uani 1 1 d . . . . .
N1 N 0.39668(18) 0.60633(10) 0.58228(8) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.2580(2) 0.58158(12) 0.61874(10) 0.0319(5) Uani 1 1 d . . . . .
C2 C 0.1150(3) 0.63598(16) 0.60862(13) 0.0517(7) Uani 1 1 d . . . . .
H2A H 0.025351 0.610324 0.628390 0.078 Uiso 1 1 calc R U . . .
H2B H 0.095487 0.641671 0.564411 0.078 Uiso 1 1 calc R U . . .
H2C H 0.132846 0.690637 0.626601 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2138(3) 0.49446(14) 0.59764(11) 0.0414(6) Uani 1 1 d . . . . .
H3A H 0.126732 0.474464 0.622278 0.062 Uiso 1 1 calc R U . . .
H3B H 0.302096 0.457364 0.603004 0.062 Uiso 1 1 calc R U . . .
H3C H 0.184146 0.495843 0.554139 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2978(3) 0.57774(17) 0.68729(11) 0.0493(7) Uani 1 1 d . . . . .
H4A H 0.202016 0.567960 0.711043 0.059 Uiso 1 1 calc R U . . .
H4B H 0.367727 0.530414 0.694611 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3742(4) 0.6559(2) 0.71058(12) 0.0641(8) Uani 1 1 d . . . . .
H5A H 0.402604 0.649129 0.754406 0.077 Uiso 1 1 calc R U . . .
H5B H 0.301280 0.702751 0.707316 0.077 Uiso 1 1 calc R U . . .
C6 C 0.5175(3) 0.67375(17) 0.67287(11) 0.0519(7) Uani 1 1 d . . . . .
H6A H 0.594103 0.629453 0.680103 0.062 Uiso 1 1 calc R U . . .
H6B H 0.563392 0.726390 0.687045 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4847(2) 0.67972(13) 0.60348(10) 0.0323(5) Uani 1 1 d . . . . .
C8 C 0.4075(3) 0.76301(14) 0.58847(14) 0.0548(7) Uani 1 1 d . . . . .
H8A H 0.480501 0.807980 0.596446 0.082 Uiso 1 1 calc R U . . .
H8B H 0.315895 0.770160 0.614360 0.082 Uiso 1 1 calc R U . . .
H8C H 0.377085 0.763881 0.545051 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6390(3) 0.67808(15) 0.56965(13) 0.0482(6) Uani 1 1 d . . . . .
H9A H 0.701559 0.725408 0.582559 0.072 Uiso 1 1 calc R U . . .
H9B H 0.620776 0.681015 0.525205 0.072 Uiso 1 1 calc R U . . .
H9C H 0.693631 0.626778 0.579463 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3387(2) 0.60082(12) 0.40924(10) 0.0276(4) Uani 1 1 d . . . . .
C11 C 0.2178(2) 0.55989(14) 0.37901(10) 0.0326(5) Uani 1 1 d . . . . .
H11A H 0.150162 0.526436 0.402714 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1923(3) 0.56592(16) 0.31637(11) 0.0438(6) Uani 1 1 d . . . . .
H12A H 0.107946 0.537514 0.298186 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2885(3) 0.61282(16) 0.28038(11) 0.0484(7) Uani 1 1 d . . . . .
H13A H 0.271643 0.616914 0.237304 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4100(3) 0.65387(15) 0.30755(11) 0.0440(6) Uani 1 1 d . . . . .
H14A H 0.477036 0.686653 0.283097 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4347(3) 0.64763(13) 0.37018(10) 0.0351(5) Uani 1 1 d . . . . .
H15A H 0.520019 0.676076 0.387643 0.042 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 N1 1.8923(17) . ?
Cu1 C10 1.904(2) . ?
Cu1 Li1 2.650(4) 5_666 ?
Cu1 Li1 2.764(4) . ?
Li1 N1 1.932(4) . ?
Li1 C10 2.153(4) 5_666 ?
Li1 C11 2.594(4) 5_666 ?
Li1 C1 2.776(4) . ?
Li1 C7 2.780(4) . ?
N1 C7 1.485(3) . ?
N1 C1 1.494(3) . ?
C1 C4 1.531(3) . ?
C1 C3 1.533(3) . ?
C1 C2 1.537(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.515(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.516(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.538(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.526(3) . ?
C7 C8 1.540(3) . ?
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 C11 1.403(3) . ?
C10 C15 1.410(3) . ?
C11 C12 1.383(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 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
N1 Cu1 C10 178.71(8) . . ?
N1 Cu1 Li1 126.86(10) . 5_666 ?
C10 Cu1 Li1 53.43(10) . 5_666 ?
N1 Cu1 Li1 44.30(9) . . ?
C10 Cu1 Li1 135.79(10) . . ?
Li1 Cu1 Li1 82.86(13) 5_666 . ?
N1 Li1 C10 169.4(2) . 5_666 ?
N1 Li1 C11 149.6(2) . 5_666 ?
C10 Li1 C11 32.74(9) 5_666 5_666 ?
N1 Li1 Cu1 139.9(2) . 5_666 ?
C10 Li1 Cu1 45.24(9) 5_666 5_666 ?
C11 Li1 Cu1 68.04(10) 5_666 5_666 ?
N1 Li1 Cu1 43.15(9) . . ?
C10 Li1 Cu1 141.89(19) 5_666 . ?
C11 Li1 Cu1 154.40(18) 5_666 . ?
Cu1 Li1 Cu1 97.14(13) 5_666 . ?
N1 Li1 C1 30.88(9) . . ?
C10 Li1 C1 138.6(2) 5_666 . ?
C11 Li1 C1 142.63(18) 5_666 . ?
Cu1 Li1 C1 138.54(16) 5_666 . ?
Cu1 Li1 C1 61.81(9) . . ?
N1 Li1 C7 30.51(9) . . ?
C10 Li1 C7 153.36(19) 5_666 . ?
C11 Li1 C7 120.83(16) 5_666 . ?
Cu1 Li1 C7 148.27(17) 5_666 . ?
Cu1 Li1 C7 61.60(9) . . ?
C1 Li1 C7 54.60(9) . . ?
C7 N1 C1 117.57(16) . . ?
C7 N1 Cu1 113.83(13) . . ?
C1 N1 Cu1 113.81(13) . . ?
C7 N1 Li1 108.16(17) . . ?
C1 N1 Li1 107.53(17) . . ?
Cu1 N1 Li1 92.55(14) . . ?
N1 C1 C4 110.27(18) . . ?
N1 C1 C3 106.83(17) . . ?
C4 C1 C3 108.08(19) . . ?
N1 C1 C2 114.76(18) . . ?
C4 C1 C2 110.1(2) . . ?
C3 C1 C2 106.44(19) . . ?
N1 C1 Li1 41.59(11) . . ?
C4 C1 Li1 94.56(16) . . ?
C3 C1 Li1 76.08(14) . . ?
C2 C1 Li1 152.32(19) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 112.9(2) . . ?
C5 C4 H4A 109.0 . . ?
C1 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C1 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 109.7(2) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 C7 113.0(2) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C9 106.63(17) . . ?
N1 C7 C6 110.41(18) . . ?
C9 C7 C6 108.03(19) . . ?
N1 C7 C8 114.35(17) . . ?
C9 C7 C8 107.1(2) . . ?
C6 C7 C8 110.1(2) . . ?
N1 C7 Li1 41.33(12) . . ?
C9 C7 Li1 75.98(15) . . ?
C6 C7 Li1 94.87(16) . . ?
C8 C7 Li1 151.81(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 114.4(2) . . ?
C11 C10 Cu1 124.39(16) . . ?
C15 C10 Cu1 121.05(16) . . ?
C11 C10 Li1 91.19(17) . 5_666 ?
C15 C10 Li1 102.95(17) . 5_666 ?
Cu1 C10 Li1 81.33(13) . 5_666 ?
C12 C11 C10 123.2(2) . . ?
C12 C11 Li1 119.78(18) . 5_666 ?
C10 C11 Li1 56.07(14) . 5_666 ?
C12 C11 H11A 118.4 . . ?
C10 C11 H11A 118.4 . . ?
Li1 C11 H11A 93.7 5_666 . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 119.1(2) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C14 C15 C10 122.8(2) . . ?
C14 C15 H15A 118.6 . . ?
C10 C15 H15A 118.6 . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_aw1806
_database_code_depnum_ccdc_archive 'CCDC 1869339'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H59 Cu2 Li2 N3'
_chemical_formula_sum            'C33 H59 Cu2 Li2 N3'
_chemical_formula_weight         638.79

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.4346(5)
_cell_length_b                   12.0863(4)
_cell_length_c                   19.5308(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.2960(10)
_cell_angle_gamma                90
_cell_volume                     3417.21(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      3.0525
_cell_measurement_theta_max      55.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.694
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 'SADABS (Bruker, 2016)' 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28978
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.167
_diffrn_reflns_theta_max         66.751
_diffrn_reflns_theta_full        66.751
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6023
_reflns_number_gt                5195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0449P)²+1.7903P] 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         6023
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.60820(2) 0.45386(2) 0.36848(2) 0.03008(10) Uani 1 1 d . . . . .
N1 N 0.67135(11) 0.59077(13) 0.37294(8) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.61827(16) 0.69424(19) 0.37202(12) 0.0377(5) Uani 1 1 d . . . . .
Li2 Li 0.7347(2) 0.5419(2) 0.47898(15) 0.0207(6) Uani 1 1 d . . . . .
N2 N 0.79015(10) 0.49668(13) 0.58499(8) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.5287(2) 0.7061(3) 0.30608(16) 0.0769(10) Uani 1 1 d . . . . .
H2A H 0.490473 0.764565 0.315727 0.115 Uiso 1 1 calc R U . . .
H2B H 0.494774 0.635953 0.297687 0.115 Uiso 1 1 calc R U . . .
H2C H 0.543702 0.725333 0.262731 0.115 Uiso 1 1 calc R U . . .
Cu3 Cu 0.79941(2) 0.34381(2) 0.56315(2) 0.02212(9) Uani 1 1 d . . . . .
N3 N 0.80207(11) 0.19063(13) 0.53880(8) 0.0242(3) Uani 1 1 d . . . . .
C3 C 0.58893(17) 0.6910(2) 0.43852(14) 0.0457(6) Uani 1 1 d . . . . .
H3A H 0.550932 0.756010 0.438401 0.069 Uiso 1 1 calc R U . . .
H3B H 0.643869 0.691230 0.482896 0.069 Uiso 1 1 calc R U . . .
H3C H 0.553026 0.623656 0.437221 0.069 Uiso 1 1 calc R U . . .
C4 C 0.6803(2) 0.7960(2) 0.37987(17) 0.0603(8) Uani 1 1 d . . . . .
H4A H 0.642350 0.863627 0.374494 0.072 Uiso 1 1 calc R U . . .
H4B H 0.727509 0.796564 0.429491 0.072 Uiso 1 1 calc R U . . .
Li4 Li 0.6793(3) 0.2017(3) 0.4620(2) 0.0380(8) Uani 1 1 d . . . . .
C5 C 0.7285(3) 0.7987(2) 0.3240(2) 0.0791(10) Uani 1 1 d . . . . .
H5A H 0.770095 0.863521 0.332855 0.095 Uiso 1 1 calc R U . . .
H5B H 0.682233 0.804759 0.274219 0.095 Uiso 1 1 calc R U . . .
C6 C 0.7839(2) 0.6925(2) 0.33098(16) 0.0586(7) Uani 1 1 d . . . . .
H6A H 0.833391 0.690749 0.379499 0.070 Uiso 1 1 calc R U . . .
H6B H 0.813589 0.692271 0.293475 0.070 Uiso 1 1 calc R U . . .
C7 C 0.72417(16) 0.58855(18) 0.32192(11) 0.0346(5) Uani 1 1 d . . . . .
C8 C 0.6634(2) 0.5726(3) 0.24066(12) 0.0620(8) Uani 1 1 d . . . . .
H8A H 0.703211 0.561601 0.211528 0.093 Uiso 1 1 calc R U . . .
H8B H 0.624992 0.638357 0.223202 0.093 Uiso 1 1 calc R U . . .
H8C H 0.623738 0.507641 0.235886 0.093 Uiso 1 1 calc R U . . .
C9 C 0.78865(16) 0.4888(2) 0.34190(12) 0.0401(5) Uani 1 1 d . . . . .
H9A H 0.825565 0.486360 0.309987 0.060 Uiso 1 1 calc R U . . .
H9B H 0.752054 0.420918 0.335717 0.060 Uiso 1 1 calc R U . . .
H9C H 0.829775 0.495192 0.392838 0.060 Uiso 1 1 calc R U . . .
C10 C 0.88027(13) 0.55673(16) 0.61135(10) 0.0250(4) Uani 1 1 d . . . . .
C11 C 0.95425(14) 0.5040(2) 0.67797(11) 0.0374(5) Uani 1 1 d . . . . .
H11A H 1.013211 0.542442 0.687626 0.056 Uiso 1 1 calc R U . . .
H11B H 0.961481 0.425757 0.667985 0.056 Uiso 1 1 calc R U . . .
H11C H 0.935121 0.510323 0.720706 0.056 Uiso 1 1 calc R U . . .
C12 C 0.91945(15) 0.55570(19) 0.54937(12) 0.0352(5) Uani 1 1 d . . . . .
H12A H 0.979985 0.591991 0.565670 0.053 Uiso 1 1 calc R U . . .
H12B H 0.877362 0.595374 0.507144 0.053 Uiso 1 1 calc R U . . .
H12C H 0.926110 0.479054 0.535573 0.053 Uiso 1 1 calc R U . . .
C13 C 0.86587(15) 0.67846(17) 0.62807(11) 0.0324(5) Uani 1 1 d . . . . .
H13A H 0.926877 0.714778 0.649257 0.039 Uiso 1 1 calc R U . . .
H13B H 0.831394 0.716861 0.581860 0.039 Uiso 1 1 calc R U . . .
C14 C 0.81351(16) 0.69087(17) 0.68059(11) 0.0354(5) Uani 1 1 d . . . . .
H14A H 0.803553 0.770241 0.687988 0.043 Uiso 1 1 calc R U . . .
H14B H 0.849718 0.658189 0.728467 0.043 Uiso 1 1 calc R U . . .
C15 C 0.72118(15) 0.63221(16) 0.64898(11) 0.0313(4) Uani 1 1 d . . . . .
H15A H 0.683055 0.670879 0.603915 0.038 Uiso 1 1 calc R U . . .
H15B H 0.688404 0.636645 0.684403 0.038 Uiso 1 1 calc R U . . .
C16 C 0.73096(13) 0.50998(16) 0.63102(10) 0.0253(4) Uani 1 1 d . . . . .
C17 C 0.76358(16) 0.44338(18) 0.70337(11) 0.0359(5) Uani 1 1 d . . . . .
H17A H 0.712914 0.438009 0.722584 0.054 Uiso 1 1 calc R U . . .
H17B H 0.816209 0.481107 0.739034 0.054 Uiso 1 1 calc R U . . .
H17C H 0.782250 0.368934 0.694202 0.054 Uiso 1 1 calc R U . . .
C18 C 0.63457(14) 0.46627(18) 0.58657(12) 0.0336(5) Uani 1 1 d . . . . .
H18A H 0.592423 0.479858 0.613365 0.050 Uiso 1 1 calc R U . . .
H18B H 0.638025 0.386603 0.578525 0.050 Uiso 1 1 calc R U . . .
H18C H 0.611654 0.504399 0.539389 0.050 Uiso 1 1 calc R U . . .
C19 C 0.79681(16) 0.11258(17) 0.59720(11) 0.0335(5) Uani 1 1 d . . . . .
C20 C 0.87484(18) 0.1270(2) 0.67150(12) 0.0476(6) Uani 1 1 d . . . . .
H20A H 0.860231 0.084211 0.708728 0.071 Uiso 1 1 calc R U . . .
H20B H 0.880768 0.205411 0.685086 0.071 Uiso 1 1 calc R U . . .
H20C H 0.933140 0.100492 0.667952 0.071 Uiso 1 1 calc R U . . .
C21 C 0.70574(18) 0.1353(2) 0.60916(14) 0.0438(6) Uani 1 1 d . . . . .
H21A H 0.698542 0.083022 0.645171 0.066 Uiso 1 1 calc R U . . .
H21B H 0.654311 0.126356 0.562903 0.066 Uiso 1 1 calc R U . . .
H21C H 0.705946 0.211066 0.627070 0.066 Uiso 1 1 calc R U . . .
C22 C 0.79437(18) -0.00831(18) 0.57148(14) 0.0450(6) Uani 1 1 d . . . . .
H22A H 0.798067 -0.058158 0.612621 0.054 Uiso 1 1 calc R U . . .
H22B H 0.734576 -0.022128 0.532025 0.054 Uiso 1 1 calc R U . . .
C23 C 0.87237(19) -0.03634(18) 0.54369(15) 0.0462(6) Uani 1 1 d . . . . .
H23A H 0.932538 -0.030352 0.583988 0.055 Uiso 1 1 calc R U . . .
H23B H 0.865306 -0.113213 0.525056 0.055 Uiso 1 1 calc R U . . .
C24 C 0.86941(16) 0.04350(16) 0.48302(12) 0.0344(5) Uani 1 1 d . . . . .
H24A H 0.811355 0.031956 0.441290 0.041 Uiso 1 1 calc R U . . .
H24B H 0.921581 0.027271 0.466122 0.041 Uiso 1 1 calc R U . . .
C25 C 0.87504(13) 0.16513(15) 0.50731(11) 0.0260(4) Uani 1 1 d . . . . .
C26 C 0.97461(14) 0.19303(19) 0.55709(12) 0.0372(5) Uani 1 1 d . . . . .
H26A H 1.015495 0.191604 0.528314 0.056 Uiso 1 1 calc R U . . .
H26B H 0.995675 0.138301 0.596435 0.056 Uiso 1 1 calc R U . . .
H26C H 0.975856 0.266889 0.578113 0.056 Uiso 1 1 calc R U . . .
C27 C 0.85565(15) 0.23671(17) 0.43908(11) 0.0324(5) Uani 1 1 d . . . . .
H27A H 0.901832 0.221157 0.416338 0.049 Uiso 1 1 calc R U . . .
H27B H 0.858800 0.315030 0.452730 0.049 Uiso 1 1 calc R U . . .
H27C H 0.793898 0.219838 0.404448 0.049 Uiso 1 1 calc R U . . .
C28 C 0.56856(13) 0.30633(18) 0.37236(11) 0.0313(4) Uani 1 1 d . . . . .
C29 C 0.59715(15) 0.22175(19) 0.33467(11) 0.0371(5) Uani 1 1 d . . . . .
H29A H 0.632372 0.243147 0.302320 0.045 Uiso 1 1 calc R U . . .
C30 C 0.58086(16) 0.1101(2) 0.34232(13) 0.0449(6) Uani 1 1 d . . . . .
H30A H 0.609259 0.053411 0.319330 0.054 Uiso 1 1 calc R U . . .
C31 C 0.53428(18) 0.0768(2) 0.38696(15) 0.0494(6) Uani 1 1 d . . . . .
H31A H 0.532667 -0.003324 0.399259 0.059 Uiso 1 1 calc R U . . .
C32 C 0.50196(16) 0.15585(19) 0.42356(15) 0.0452(6) Uani 1 1 d . . . . .
H32A H 0.475932 0.132119 0.461523 0.054 Uiso 1 1 calc R U . . .
C33 C 0.52051(14) 0.26711(18) 0.41704(12) 0.0353(5) Uani 1 1 d . . . . .
H33A H 0.501093 0.321891 0.447290 0.042 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 C28 1.895(2) . ?
Cu1 N1 1.9071(16) . ?
Cu1 Li2 2.584(3) . ?
N1 C7 1.491(2) . ?
N1 C1 1.492(3) . ?
N1 Li2 2.047(3) . ?
C1 C3 1.517(3) . ?
C1 C4 1.533(4) . ?
C1 C2 1.534(3) . ?
Li2 N2 2.022(3) . ?
Li2 C12 2.708(4) . ?
Li2 C3 2.775(4) . ?
Li2 C10 2.781(3) . ?
Li2 Cu3 2.880(3) . ?
N2 C10 1.493(2) . ?
N2 C16 1.496(2) . ?
N2 Cu3 1.9128(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Cu3 N3 1.9154(16) . ?
Cu3 Li4 2.784(4) . ?
N3 C25 1.491(2) . ?
N3 C19 1.504(2) . ?
N3 Li4 1.971(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.518(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
Li4 C28 2.348(4) . ?
Li4 C29 2.380(4) . ?
Li4 C33 2.431(4) . ?
Li4 C30 2.556(4) . ?
Li4 C32 2.634(4) . ?
Li4 C31 2.676(4) . ?
C5 C6 1.521(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.532(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.525(3) . ?
C7 C8 1.550(3) . ?
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 C12 1.529(3) . ?
C10 C13 1.540(3) . ?
C10 C11 1.540(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.518(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.518(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.538(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.533(3) . ?
C16 C17 1.551(3) . ?
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 C21 1.528(3) . ?
C19 C20 1.541(3) . ?
C19 C22 1.541(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.520(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.538(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.529(3) . ?
C25 C26 1.544(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.409(3) . ?
C28 C29 1.417(3) . ?
C29 C30 1.390(3) . ?
C29 H29A 1.0000 . ?
C30 C31 1.369(4) . ?
C30 H30A 1.0000 . ?
C31 C32 1.386(3) . ?
C31 H31A 1.0000 . ?
C32 C33 1.390(3) . ?
C32 H32A 1.0000 . ?
C33 H33A 1.0000 . ?

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
C28 Cu1 N1 168.97(8) . . ?
C28 Cu1 Li2 120.98(9) . . ?
N1 Cu1 Li2 51.58(8) . . ?
C7 N1 C1 115.63(15) . . ?
C7 N1 Cu1 110.07(12) . . ?
C1 N1 Cu1 117.20(13) . . ?
C7 N1 Li2 119.43(15) . . ?
C1 N1 Li2 108.77(14) . . ?
Cu1 N1 Li2 81.53(10) . . ?
N1 C1 C3 107.08(17) . . ?
N1 C1 C4 110.48(19) . . ?
C3 C1 C4 107.3(2) . . ?
N1 C1 C2 114.8(2) . . ?
C3 C1 C2 105.7(2) . . ?
C4 C1 C2 111.0(2) . . ?
N2 Li2 N1 176.45(18) . . ?
N2 Li2 Cu1 132.29(14) . . ?
N1 Li2 Cu1 46.89(8) . . ?
N2 Li2 C12 59.96(10) . . ?
N1 Li2 C12 123.02(14) . . ?
Cu1 Li2 C12 143.79(13) . . ?
N2 Li2 C3 118.73(14) . . ?
N1 Li2 C3 57.92(10) . . ?
Cu1 Li2 C3 74.14(9) . . ?
C12 Li2 C3 135.36(14) . . ?
N2 Li2 C10 31.46(7) . . ?
N1 Li2 C10 150.47(15) . . ?
Cu1 Li2 C10 159.33(13) . . ?
C12 Li2 C10 32.32(6) . . ?
C3 Li2 C10 122.46(12) . . ?
N2 Li2 Cu3 41.50(7) . . ?
N1 Li2 Cu3 140.08(14) . . ?
Cu1 Li2 Cu3 98.43(9) . . ?
C12 Li2 Cu3 70.46(8) . . ?
C3 Li2 Cu3 142.10(12) . . ?
C10 Li2 Cu3 60.96(7) . . ?
C10 N2 C16 115.50(14) . . ?
C10 N2 Cu3 114.43(11) . . ?
C16 N2 Cu3 110.26(11) . . ?
C10 N2 Li2 103.57(14) . . ?
C16 N2 Li2 117.15(14) . . ?
Cu3 N2 Li2 94.04(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 Cu3 N3 177.11(7) . . ?
N2 Cu3 Li4 132.18(9) . . ?
N3 Cu3 Li4 45.06(9) . . ?
N2 Cu3 Li2 44.46(7) . . ?
N3 Cu3 Li2 134.02(7) . . ?
Li4 Cu3 Li2 95.41(10) . . ?
C25 N3 C19 115.50(15) . . ?
C25 N3 Cu3 112.75(11) . . ?
C19 N3 Cu3 113.99(12) . . ?
C25 N3 Li4 111.38(16) . . ?
C19 N3 Li4 109.20(17) . . ?
Cu3 N3 Li4 91.48(13) . . ?
C1 C3 Li2 78.89(13) . . ?
C1 C3 H3A 109.5 . . ?
Li2 C3 H3A 161.2 . . ?
C1 C3 H3B 109.5 . . ?
Li2 C3 H3B 51.9 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
Li2 C3 H3C 82.1 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 112.9(2) . . ?
C5 C4 H4A 109.0 . . ?
C1 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C1 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 Li4 C28 149.6(2) . . ?
N3 Li4 C29 145.6(2) . . ?
C28 Li4 C29 34.86(9) . . ?
N3 Li4 C33 151.6(2) . . ?
C28 Li4 C33 34.24(9) . . ?
C29 Li4 C33 58.96(11) . . ?
N3 Li4 C30 140.90(19) . . ?
C28 Li4 C30 60.20(11) . . ?
C29 Li4 C30 32.46(9) . . ?
C33 Li4 C30 66.76(12) . . ?
N3 Li4 C32 146.3(2) . . ?
C28 Li4 C32 58.99(11) . . ?
C29 Li4 C32 66.36(12) . . ?
C33 Li4 C32 31.53(9) . . ?
C30 Li4 C32 54.47(11) . . ?
N3 Li4 C31 141.2(2) . . ?
C28 Li4 C31 68.96(12) . . ?
C29 Li4 C31 56.20(11) . . ?
C33 Li4 C31 55.85(11) . . ?
C30 Li4 C31 30.22(9) . . ?
C32 Li4 C31 30.24(9) . . ?
N3 Li4 Cu3 43.46(9) . . ?
C28 Li4 Cu3 109.27(15) . . ?
C29 Li4 Cu3 131.36(17) . . ?
C33 Li4 Cu3 113.29(15) . . ?
C30 Li4 Cu3 162.62(18) . . ?
C32 Li4 Cu3 134.63(15) . . ?
C31 Li4 Cu3 164.03(16) . . ?
C4 C5 C6 108.5(2) . . ?
C4 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 C7 112.6(2) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C9 107.64(16) . . ?
N1 C7 C6 110.77(18) . . ?
C9 C7 C6 107.8(2) . . ?
N1 C7 C8 114.21(19) . . ?
C9 C7 C8 105.82(19) . . ?
C6 C7 C8 110.3(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 107.46(15) . . ?
N2 C10 C13 110.60(15) . . ?
C12 C10 C13 107.55(16) . . ?
N2 C10 C11 114.78(16) . . ?
C12 C10 C11 106.53(17) . . ?
C13 C10 C11 109.59(16) . . ?
N2 C10 Li2 44.97(10) . . ?
C12 C10 Li2 71.20(12) . . ?
C13 C10 Li2 97.43(13) . . ?
C11 C10 Li2 151.86(15) . . ?
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 . . ?
C10 C12 Li2 76.48(12) . . ?
C10 C12 H12A 109.5 . . ?
Li2 C12 H12A 155.5 . . ?
C10 C12 H12B 109.5 . . ?
Li2 C12 H12B 47.9 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
Li2 C12 H12C 89.7 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 112.81(17) . . ?
C14 C13 H13A 109.0 . . ?
C10 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C10 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 108.90(16) . . ?
C13 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 C16 112.88(17) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N2 C16 C18 107.31(15) . . ?
N2 C16 C15 111.65(15) . . ?
C18 C16 C15 107.91(16) . . ?
N2 C16 C17 114.76(15) . . ?
C18 C16 C17 106.37(17) . . ?
C15 C16 C17 108.50(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C21 107.33(17) . . ?
N3 C19 C20 114.41(18) . . ?
C21 C19 C20 107.20(18) . . ?
N3 C19 C22 110.43(17) . . ?
C21 C19 C22 107.49(18) . . ?
C20 C19 C22 109.68(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 113.25(19) . . ?
C23 C22 H22A 108.9 . . ?
C19 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C19 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 108.92(18) . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 C25 112.58(18) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N3 C25 C27 107.16(15) . . ?
N3 C25 C24 110.80(16) . . ?
C27 C25 C24 107.40(16) . . ?
N3 C25 C26 115.12(16) . . ?
C27 C25 C26 106.04(17) . . ?
C24 C25 C26 109.90(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 113.9(2) . . ?
C33 C28 Cu1 126.01(16) . . ?
C29 C28 Cu1 119.68(17) . . ?
C33 C28 Li4 76.13(15) . . ?
C29 C28 Li4 73.82(15) . . ?
Cu1 C28 Li4 112.03(13) . . ?
C30 C29 C28 123.0(2) . . ?
C30 C29 Li4 80.76(17) . . ?
C28 C29 Li4 71.32(15) . . ?
C30 C29 H29A 118.5 . . ?
C28 C29 H29A 118.5 . . ?
Li4 C29 H29A 118.5 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 Li4 79.74(17) . . ?
C29 C30 Li4 66.78(15) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
Li4 C30 H30A 119.5 . . ?
C30 C31 C32 119.2(2) . . ?
C30 C31 Li4 70.04(16) . . ?
C32 C31 Li4 73.20(16) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
Li4 C31 H31A 120.0 . . ?
C31 C32 C33 119.8(2) . . ?
C31 C32 Li4 76.56(16) . . ?
C33 C32 Li4 66.17(15) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
Li4 C32 H32A 119.6 . . ?
C32 C33 C28 123.5(2) . . ?
C32 C33 Li4 82.30(17) . . ?
C28 C33 Li4 69.64(14) . . ?
C32 C33 H33A 118.2 . . ?
C28 C33 H33A 118.2 . . ?
Li4 C33 H33A 118.2 . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.050

