# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_aw1532
_database_code_depnum_ccdc_archive 'CCDC 1540286'
_audit_update_record             
;
2017-03-26 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H72 Cu2.70 Li1.30 N4'
_chemical_formula_sum            'C36 H72 Cu2.70 Li1.30 N4'
_chemical_formula_weight         741.41

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/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                   11.6661(3)
_cell_length_b                   22.7624(5)
_cell_length_c                   15.2664(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.6770(10)
_cell_angle_gamma                90
_cell_volume                     3840.48(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      3.621
_cell_measurement_theta_max      58.70

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1593
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.952
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_T_max  0.7516
_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            19840
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.621
_diffrn_reflns_theta_max         59.106
_diffrn_reflns_theta_full        59.106
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5479
_reflns_number_gt                4185
_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+7.8952P] 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         5479
_refine_ls_number_parameters     417
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
LI1 Li 0.12917(7) 0.37763(3) 0.72652(5) 0.0220(3) Uani 0.253(3) 1 d . . P A 1
LI2 Li 0.26248(5) 0.47773(3) 0.74732(4) 0.0195(2) Uani 0.056(3) 1 d . . P A 1
LI3 Li 0.45837(7) 0.41948(3) 0.73345(5) 0.0203(3) Uani 0.304(3) 1 d . . P A 1
LI4 Li 0.32890(14) 0.31696(7) 0.71233(11) 0.0252(7) Uani 0.690(3) 1 d . . P A 1
CU1 Cu 0.12917(7) 0.37763(3) 0.72652(5) 0.0220(3) Uani 0.747(3) 1 d . . P A 2
CU2 Cu 0.26248(5) 0.47773(3) 0.74732(4) 0.0195(2) Uani 0.944(3) 1 d . . P A 2
CU3 Cu 0.45837(7) 0.41948(3) 0.73345(5) 0.0203(3) Uani 0.696(3) 1 d . . P A 2
CU4 Cu 0.32890(14) 0.31696(7) 0.71233(11) 0.0252(7) Uani 0.310(3) 1 d . . P A 2
N3 N 0.4061(3) 0.50181(14) 0.7211(2) 0.0183(8) Uani 1 1 d . . . . .
N2 N 0.1161(3) 0.45727(15) 0.7735(2) 0.0236(8) Uani 1 1 d . . . . .
N1 N 0.1500(3) 0.30044(15) 0.6779(2) 0.0249(8) Uani 1 1 d . . . . .
N4 N 0.5050(3) 0.33665(15) 0.7476(3) 0.0307(9) Uani 1 1 d . . . . .
C19 C 0.3844(4) 0.52504(17) 0.6246(3) 0.0220(9) Uani 1 1 d . . . . .
C10 C 0.1288(4) 0.45625(19) 0.8749(3) 0.0253(10) Uani 1 1 d . . . . .
C25 C 0.3249(4) 0.4759(2) 0.5575(3) 0.0318(11) Uani 1 1 d . . . . .
H25A H 0.310022 0.489367 0.493871 0.048 Uiso 1 1 calc R U . . .
H25B H 0.247863 0.465031 0.566109 0.048 Uiso 1 1 calc R U . . .
H25C H 0.378498 0.441577 0.569401 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5048(4) 0.54039(19) 0.6101(3) 0.0289(11) Uani 1 1 d . . . . .
H20A H 0.550407 0.503644 0.610598 0.035 Uiso 1 1 calc R U . . .
H20B H 0.487924 0.558571 0.548317 0.035 Uiso 1 1 calc R U . . .
C14 C 0.0112(4) 0.4938(2) 0.7152(3) 0.0299(11) Uani 1 1 d . . . . .
C23 C 0.4850(4) 0.54036(18) 0.7964(3) 0.0270(10) Uani 1 1 d . . . . .
C1 C 0.1348(4) 0.24845(19) 0.7340(3) 0.0320(11) Uani 1 1 d . . . . .
C15 C 0.2234(4) 0.4096(2) 0.9210(3) 0.0350(12) Uani 1 1 d . . . . .
H15A H 0.235876 0.409022 0.987578 0.053 Uiso 1 1 calc R U . . .
H15B H 0.299847 0.419034 0.910381 0.053 Uiso 1 1 calc R U . . .
H15C H 0.194934 0.371021 0.894493 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1742(5) 0.5142(2) 0.9261(3) 0.0395(12) Uani 1 1 d . . . . .
H16A H 0.196096 0.507775 0.992924 0.059 Uiso 1 1 calc R U . . .
H16B H 0.110174 0.543891 0.906937 0.059 Uiso 1 1 calc R U . . .
H16C H 0.245403 0.527899 0.911106 0.059 Uiso 1 1 calc R U . . .
C24 C 0.2983(4) 0.5781(2) 0.5980(3) 0.0343(12) Uani 1 1 d . . . . .
H24A H 0.270019 0.582712 0.530601 0.051 Uiso 1 1 calc R U . . .
H24B H 0.341366 0.613721 0.626695 0.051 Uiso 1 1 calc R U . . .
H24C H 0.228807 0.571684 0.619653 0.051 Uiso 1 1 calc R U . . .
C17 C -0.0018(4) 0.4833(2) 0.6140(3) 0.0356(12) Uani 1 1 d . . . . .
H17A H -0.066964 0.508073 0.574903 0.053 Uiso 1 1 calc R U . . .
H17B H -0.021249 0.441900 0.598690 0.053 Uiso 1 1 calc R U . . .
H17C H 0.074288 0.493187 0.603151 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5158(4) 0.5067(2) 0.8871(3) 0.0386(12) Uani 1 1 d . . . . .
H27A H 0.564501 0.531613 0.937663 0.058 Uiso 1 1 calc R U . . .
H27B H 0.561800 0.471296 0.883178 0.058 Uiso 1 1 calc R U . . .
H27C H 0.440956 0.495399 0.898817 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5829(4) 0.5815(2) 0.6817(3) 0.0386(12) Uani 1 1 d . . . . .
H21A H 0.542576 0.620220 0.677387 0.046 Uiso 1 1 calc R U . . .
H21B H 0.661466 0.587383 0.671118 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0750(5) 0.2977(2) 0.5785(3) 0.0389(12) Uani 1 1 d . . . . .
C2 C 0.1491(5) 0.1901(2) 0.6870(4) 0.0429(13) Uani 1 1 d . . . . .
H2A H 0.233849 0.186409 0.687395 0.052 Uiso 1 1 calc R U . . .
H2B H 0.132222 0.156965 0.722928 0.052 Uiso 1 1 calc R U . . .
C13 C -0.1067(4) 0.4752(2) 0.7306(3) 0.0439(13) Uani 1 1 d . . . . .
H13A H -0.126803 0.434385 0.708337 0.053 Uiso 1 1 calc R U . . .
H13B H -0.173321 0.501060 0.694572 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6033(4) 0.5550(2) 0.7776(3) 0.0381(12) Uani 1 1 d . . . . .
H22A H 0.650460 0.583001 0.825099 0.046 Uiso 1 1 calc R U . . .
H22B H 0.651801 0.518631 0.783407 0.046 Uiso 1 1 calc R U . . .
C18 C 0.0303(4) 0.5606(2) 0.7302(3) 0.0445(13) Uani 1 1 d . . . . .
H18A H -0.030862 0.581690 0.681019 0.067 Uiso 1 1 calc R U . . .
H18B H 0.111176 0.571202 0.728862 0.067 Uiso 1 1 calc R U . . .
H18C H 0.022820 0.571376 0.790291 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0103(4) 0.4389(2) 0.8898(3) 0.0411(13) Uani 1 1 d . . . . .
H11A H 0.019617 0.441740 0.956387 0.049 Uiso 1 1 calc R U . . .
H11B H -0.008907 0.397615 0.870343 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4227(5) 0.5973(2) 0.8119(3) 0.0440(13) Uani 1 1 d . . . . .
H26A H 0.470824 0.615442 0.870267 0.066 Uiso 1 1 calc R U . . .
H26B H 0.341755 0.588054 0.814375 0.066 Uiso 1 1 calc R U . . .
H26C H 0.415888 0.624570 0.760793 0.066 Uiso 1 1 calc R U . . .
C33 C 0.5139(4) 0.3403(2) 0.9098(3) 0.0466(14) Uani 1 1 d . . . . .
H33A H 0.488293 0.381504 0.901018 0.070 Uiso 1 1 calc R U . . .
H33B H 0.565096 0.334234 0.973942 0.070 Uiso 1 1 calc R U . . .
H33C H 0.442445 0.314953 0.896193 0.070 Uiso 1 1 calc R U . . .
C9 C 0.1206(5) 0.3461(2) 0.5285(3) 0.0473(14) Uani 1 1 d . . . . .
H9A H 0.071788 0.346371 0.462957 0.071 Uiso 1 1 calc R U . . .
H9B H 0.205452 0.338682 0.534321 0.071 Uiso 1 1 calc R U . . .
H9C H 0.113695 0.384243 0.556157 0.071 Uiso 1 1 calc R U . . .
C32 C 0.5556(4) 0.3148(2) 0.6746(4) 0.0416(13) Uani 1 1 d . . . . .
C12 C -0.0946(4) 0.4788(3) 0.8345(4) 0.0525(15) Uani 1 1 d . . . . .
H12A H -0.078568 0.519832 0.856322 0.063 Uiso 1 1 calc R U . . .
H12B H -0.170911 0.465841 0.843812 0.063 Uiso 1 1 calc R U . . .
C28 C 0.5855(5) 0.3251(2) 0.8445(4) 0.0499(14) Uani 1 1 d . . . . .
C6 C 0.0177(5) 0.2477(2) 0.7581(4) 0.0536(15) Uani 1 1 d . . . . .
H6A H 0.020661 0.215676 0.801684 0.080 Uiso 1 1 calc R U . . .
H6B H -0.050922 0.241618 0.701661 0.080 Uiso 1 1 calc R U . . .
H6C H 0.008151 0.285233 0.786338 0.080 Uiso 1 1 calc R U . . .
C3 C 0.0646(6) 0.1862(2) 0.5875(4) 0.0575(16) Uani 1 1 d . . . . .
H3A H -0.020788 0.186973 0.586236 0.069 Uiso 1 1 calc R U . . .
H3B H 0.078772 0.149088 0.558802 0.069 Uiso 1 1 calc R U . . .
C8 C -0.0618(4) 0.3089(2) 0.5601(4) 0.0546(15) Uani 1 1 d . . . . .
H8A H -0.100703 0.317939 0.494454 0.082 Uiso 1 1 calc R U . . .
H8B H -0.072136 0.342118 0.597681 0.082 Uiso 1 1 calc R U . . .
H8C H -0.098910 0.273734 0.576397 0.082 Uiso 1 1 calc R U . . .
C4 C 0.0903(6) 0.2390(2) 0.5339(4) 0.0592(16) Uani 1 1 d . . . . .
H4A H 0.034413 0.237842 0.469588 0.071 Uiso 1 1 calc R U . . .
H4B H 0.173980 0.236050 0.531682 0.071 Uiso 1 1 calc R U . . .
C31 C 0.5980(6) 0.2514(2) 0.6884(5) 0.0671(19) Uani 1 1 d . . . . .
H31A H 0.635711 0.240397 0.641115 0.080 Uiso 1 1 calc R U . . .
H31B H 0.528237 0.225073 0.681733 0.080 Uiso 1 1 calc R U . . .
C7 C 0.2383(5) 0.2491(2) 0.8255(4) 0.0586(16) Uani 1 1 d . . . . .
H7A H 0.228967 0.216220 0.863973 0.088 Uiso 1 1 calc R U . A 1
H7B H 0.236964 0.286204 0.857755 0.088 Uiso 1 1 calc R U . A 1
H7C H 0.315617 0.245427 0.813361 0.088 Uiso 1 1 calc R U . A 1
C29 C 0.6286(6) 0.2629(3) 0.8593(5) 0.076(2) Uani 1 1 d . . . . .
H29A H 0.558688 0.236571 0.852369 0.091 Uiso 1 1 calc R U . . .
H29B H 0.685061 0.258417 0.923026 0.091 Uiso 1 1 calc R U . . .
C34 C 0.7018(5) 0.3650(3) 0.8744(5) 0.0735(19) Uani 1 1 d . . . . .
H34A H 0.679112 0.405689 0.855739 0.110 Uiso 1 1 calc R U . . .
H34B H 0.759453 0.351000 0.844464 0.110 Uiso 1 1 calc R U . . .
H34C H 0.739271 0.363198 0.941724 0.110 Uiso 1 1 calc R U . . .
C30 C 0.6938(6) 0.2446(3) 0.7889(5) 0.084(2) Uani 1 1 d . . . . .
H30A H 0.722064 0.203435 0.799817 0.100 Uiso 1 1 calc R U . . .
H30B H 0.764642 0.270250 0.795629 0.100 Uiso 1 1 calc R U . . .
C36 C 0.6532(6) 0.3528(3) 0.6559(6) 0.094(3) Uani 1 1 d . U . . .
H36A H 0.670168 0.338077 0.600915 0.140 Uiso 1 1 calc R U . . .
H36B H 0.727246 0.351119 0.709239 0.140 Uiso 1 1 calc R U . . .
H36C H 0.624915 0.393507 0.645383 0.140 Uiso 1 1 calc R U . . .
C35 C 0.4507(6) 0.3129(3) 0.5835(4) 0.088(2) Uani 1 1 d . . . . .
H35A H 0.478073 0.294672 0.535557 0.131 Uiso 1 1 calc R U . A 1
H35B H 0.422715 0.352949 0.564818 0.131 Uiso 1 1 calc R U . A 1
H35C H 0.384084 0.289795 0.591969 0.131 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
LI1a N1 1.953(3) . ?
LI1a N2 1.973(3) . ?
LI1a LI2 2.7194(10) . ?
LI1a LI4 2.7760(17) . ?
LI2a N3 1.922(3) . ?
LI2a N2 1.931(3) . ?
LI2a LI3 2.7084(9) . ?
LI3a N4 1.955(3) . ?
LI3a N3 1.961(3) . ?
LI3a LI4 2.7421(17) . ?
LI4a N4 2.001(4) . ?
LI4a N1 2.018(4) . ?
LI4a C7 2.766(6) . ?
LI4a C35 2.772(7) . ?
CU1b N1 1.953(3) . ?
CU1b N2 1.973(3) . ?
CU1b CU2 2.7194(10) . ?
CU1b CU4 2.7760(17) . ?
CU2b N3 1.922(3) . ?
CU2b N2 1.931(3) . ?
CU2b CU3 2.7084(9) . ?
CU3b N4 1.955(3) . ?
CU3b N3 1.961(3) . ?
CU3b CU4 2.7421(17) . ?
CU4b N4 2.001(4) . ?
CU4b N1 2.018(4) . ?
N3 C23 1.504(5) . ?
N3 C19 1.508(5) . ?
N2 C10 1.506(5) . ?
N2 C14 1.512(5) . ?
N1 C5 1.490(5) . ?
N1 C1 1.505(5) . ?
N4 C28 1.500(6) . ?
N4 C32 1.504(6) . ?
C19 C25 1.527(6) . ?
C19 C20 1.532(5) . ?
C19 C24 1.540(6) . ?
C10 C11 1.522(6) . ?
C10 C15 1.530(6) . ?
C10 C16 1.539(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 C21 1.505(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C14 C17 1.523(6) . ?
C14 C13 1.528(6) . ?
C14 C18 1.543(7) . ?
C23 C27 1.522(6) . ?
C23 C22 1.534(6) . ?
C23 C26 1.540(6) . ?
C1 C6 1.524(6) . ?
C1 C7 1.526(7) . ?
C1 C2 1.544(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 . ?
C21 C22 1.530(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C5 C9 1.528(6) . ?
C5 C4 1.537(6) . ?
C5 C8 1.550(7) . ?
C2 C3 1.526(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C13 C12 1.550(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 C12 1.540(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 C28 1.531(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 C31 1.518(7) . ?
C32 C36 1.528(7) . ?
C32 C35 1.531(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C28 C29 1.495(7) . ?
C28 C34 1.574(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 C4 1.535(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C31 C30 1.590(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C29 C30 1.559(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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 LI1a N2 176.68(14) . . ?
N1 LI1a LI2 131.47(10) . . ?
N2 LI1a LI2 45.22(9) . . ?
N1 LI1a LI4 46.61(10) . . ?
N2 LI1a LI4 130.52(10) . . ?
LI2a LI1a LI4 87.88(4) . . ?
N3 LI2a N2 177.39(14) . . ?
N3 LI2a LI3 46.37(9) . . ?
N2 LI2a LI3 136.24(10) . . ?
N3 LI2a LI1 135.92(10) . . ?
N2 LI2a LI1 46.50(10) . . ?
LI3a LI2a LI1 92.64(3) . . ?
N4 LI3a N3 177.66(14) . . ?
N4 LI3a LI2 132.49(11) . . ?
N3 LI3a LI2 45.20(9) . . ?
N4 LI3a LI4 46.81(11) . . ?
N3 LI3a LI4 131.24(10) . . ?
LI2a LI3a LI4 88.80(4) . . ?
N4 LI4a N1 177.72(16) . . ?
N4 LI4a LI3 45.43(10) . . ?
N1 LI4a LI3 132.38(12) . . ?
N4 LI4a C7 121.44(17) . . ?
N1 LI4a C7 59.25(15) . . ?
LI3a LI4a C7 135.05(13) . . ?
N4 LI4a C35 58.86(19) . . ?
N1 LI4a C35 122.09(19) . . ?
LI3a LI4a C35 73.96(16) . . ?
C7 LI4a C35 144.0(2) . . ?
N4 LI4a LI1 133.06(12) . . ?
N1 LI4a LI1 44.68(10) . . ?
LI3a LI4a LI1 90.69(5) . . ?
C7 LI4a LI1 74.39(13) . . ?
C35 LI4a LI1 134.89(15) . . ?
N1 CU1b N2 176.68(14) . . ?
N1 CU1b CU2 131.47(10) . . ?
N2 CU1b CU2 45.22(9) . . ?
N1 CU1b CU4 46.61(10) . . ?
N2 CU1b CU4 130.52(10) . . ?
CU2b CU1b CU4 87.88(4) . . ?
N3 CU2b N2 177.39(14) . . ?
N3 CU2b CU3 46.37(9) . . ?
N2 CU2b CU3 136.24(10) . . ?
N3 CU2b CU1 135.92(10) . . ?
N2 CU2b CU1 46.50(10) . . ?
CU3b CU2b CU1 92.64(3) . . ?
N4 CU3b N3 177.66(14) . . ?
N4 CU3b CU2 132.49(11) . . ?
N3 CU3b CU2 45.20(9) . . ?
N4 CU3b CU4 46.81(11) . . ?
N3 CU3b CU4 131.24(10) . . ?
CU2b CU3b CU4 88.80(4) . . ?
N4 CU4b N1 177.72(16) . . ?
N4 CU4b CU3 45.43(10) . . ?
N1 CU4b CU3 132.38(12) . . ?
N4 CU4b CU1 133.06(12) . . ?
N1 CU4b CU1 44.68(10) . . ?
CU3b CU4b CU1 90.69(5) . . ?
C23 N3 C19 114.3(3) . . ?
C23 N3 LI2 111.6(2) . . ?
C19 N3 LI2 114.7(2) . . ?
C23 N3 CU2 111.6(2) . . ?
C19 N3 CU2 114.7(2) . . ?
C23 N3 CU3 112.9(2) . . ?
C19 N3 CU3 112.3(2) . . ?
CU2b N3 CU3 88.43(13) . . ?
C23 N3 LI3 112.9(2) . . ?
C19 N3 LI3 112.3(2) . . ?
LI2a N3 LI3 88.43(13) . . ?
C10 N2 C14 114.1(3) . . ?
C10 N2 LI2 114.5(2) . . ?
C14 N2 LI2 110.3(2) . . ?
C10 N2 CU2 114.5(2) . . ?
C14 N2 CU2 110.3(2) . . ?
C10 N2 CU1 111.5(2) . . ?
C14 N2 CU1 115.7(3) . . ?
CU2b N2 CU1 88.28(13) . . ?
C10 N2 LI1 111.5(2) . . ?
C14 N2 LI1 115.7(3) . . ?
LI2a N2 LI1 88.28(13) . . ?
C5 N1 C1 114.2(3) . . ?
C5 N1 LI1 108.7(3) . . ?
C1 N1 LI1 116.1(2) . . ?
C5 N1 CU1 108.7(3) . . ?
C1 N1 CU1 116.1(2) . . ?
C5 N1 CU4 119.6(3) . . ?
C1 N1 CU4 107.4(3) . . ?
CU1b N1 CU4 88.70(14) . . ?
C5 N1 LI4 119.6(3) . . ?
C1 N1 LI4 107.4(3) . . ?
LI1a N1 LI4 88.70(14) . . ?
C28 N4 C32 113.8(4) . . ?
C28 N4 LI3 110.0(3) . . ?
C32 N4 LI3 113.5(3) . . ?
C28 N4 CU3 110.0(3) . . ?
C32 N4 CU3 113.5(3) . . ?
C28 N4 CU4 119.4(3) . . ?
C32 N4 CU4 109.9(3) . . ?
CU3b N4 CU4 87.75(14) . . ?
C28 N4 LI4 119.4(3) . . ?
C32 N4 LI4 109.9(3) . . ?
LI3a N4 LI4 87.75(14) . . ?
N3 C19 C25 107.3(3) . . ?
N3 C19 C20 110.3(3) . . ?
C25 C19 C20 108.1(3) . . ?
N3 C19 C24 115.1(3) . . ?
C25 C19 C24 106.3(3) . . ?
C20 C19 C24 109.5(3) . . ?
N2 C10 C11 111.2(3) . . ?
N2 C10 C15 107.6(3) . . ?
C11 C10 C15 107.9(4) . . ?
N2 C10 C16 114.4(3) . . ?
C11 C10 C16 109.1(4) . . ?
C15 C10 C16 106.3(4) . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C20 C19 114.0(4) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N2 C14 C17 108.1(3) . . ?
N2 C14 C13 110.8(4) . . ?
C17 C14 C13 108.0(4) . . ?
N2 C14 C18 113.8(4) . . ?
C17 C14 C18 105.6(4) . . ?
C13 C14 C18 110.2(4) . . ?
N3 C23 C27 108.0(3) . . ?
N3 C23 C22 110.5(3) . . ?
C27 C23 C22 108.3(4) . . ?
N3 C23 C26 113.9(3) . . ?
C27 C23 C26 105.7(4) . . ?
C22 C23 C26 110.1(4) . . ?
N1 C1 C6 115.1(4) . . ?
N1 C1 C7 108.1(4) . . ?
C6 C1 C7 106.7(4) . . ?
N1 C1 C2 111.2(3) . . ?
C6 C1 C2 109.9(4) . . ?
C7 C1 C2 105.2(4) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C21 C22 108.8(4) . . ?
C20 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N1 C5 C9 107.1(4) . . ?
N1 C5 C4 111.9(4) . . ?
C9 C5 C4 107.3(4) . . ?
N1 C5 C8 114.3(4) . . ?
C9 C5 C8 107.1(4) . . ?
C4 C5 C8 108.7(4) . . ?
C3 C2 C1 112.4(4) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C14 C13 C12 110.6(4) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C21 C22 C23 113.0(4) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C11 C12 111.5(4) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C32 C31 113.6(4) . . ?
N4 C32 C36 116.4(4) . . ?
C31 C32 C36 109.6(4) . . ?
N4 C32 C35 107.0(4) . . ?
C31 C32 C35 103.3(5) . . ?
C36 C32 C35 105.9(5) . . ?
C11 C12 C13 109.0(4) . . ?
C11 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C29 C28 N4 112.9(4) . . ?
C29 C28 C33 110.1(5) . . ?
N4 C28 C33 107.6(4) . . ?
C29 C28 C34 106.6(5) . . ?
N4 C28 C34 113.2(5) . . ?
C33 C28 C34 106.3(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C3 C4 108.1(4) . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 C5 112.0(4) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C32 C31 C30 108.9(5) . . ?
C32 C31 H31A 109.9 . . ?
C30 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C1 C7 LI4 77.5(3) . . ?
C1 C7 H7A 109.5 . . ?
LI4a C7 H7A 160.0 . . ?
C1 C7 H7B 109.5 . . ?
LI4a C7 H7B 84.5 . . ?
H7Aa C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
LI4a C7 H7C 51.1 . . ?
H7Aa C7 H7C 109.5 . . ?
H7Ba C7 H7C 109.5 . . ?
C28 C29 C30 111.3(5) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 C31 107.0(5) . . ?
C29 C30 H30A 110.3 . . ?
C31 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C35 LI4 78.3(3) . . ?
C32 C35 H35A 109.5 . . ?
LI4a C35 H35A 155.3 . . ?
C32 C35 H35B 109.5 . . ?
LI4a C35 H35B 88.7 . . ?
H35Aa C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
LI4a C35 H35C 46.9 . . ?
H35Aa C35 H35C 109.5 . . ?
H35Ba C35 H35C 109.5 . . ?

_refine_diff_density_max         0.787
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_aw1524
_database_code_depnum_ccdc_archive 'CCDC 1540282'
_audit_update_record             
;
2017-03-26 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H104 Li6 N6 O6'
_chemical_formula_sum            'C54 H104 Li6 N6 O6'
_chemical_formula_weight         975.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.8638(3)
_cell_length_b                   12.0430(3)
_cell_length_c                   12.2033(3)
_cell_angle_alpha                82.4990(10)
_cell_angle_beta                 66.9060(10)
_cell_angle_gamma                72.4890(10)
_cell_volume                     1529.35(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8775
_cell_measurement_theta_min      3.849
_cell_measurement_theta_max      66.65

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.511
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 'SADABS (Bruker, 2014)' 
;
_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            16485
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.849
_diffrn_reflns_theta_max         66.691
_diffrn_reflns_theta_full        66.691
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5374
_reflns_number_gt                4361
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+0.6291P] 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         5374
_refine_ls_number_parameters     343
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1308
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.47879(12) 0.39936(10) 0.76372(12) 0.0399(3) Uani 1 1 d . . . . .
N1 N 0.40083(12) 0.72037(11) 0.76842(11) 0.0247(3) Uani 1 1 d . . . . .
C1 C 0.46479(16) 0.80718(15) 0.69343(15) 0.0309(4) Uani 1 1 d . . . . .
Li1 Li 0.2354(3) 0.7285(2) 0.7509(2) 0.0288(6) Uani 1 1 d . . . . .
N2 N 0.04370(12) 0.77067(11) 0.77310(11) 0.0242(3) Uani 1 1 d . . . . .
O2 O 0.03375(12) 0.49946(12) 0.68480(14) 0.0487(4) Uani 1 1 d . U . . .
C23 C 0.1026(3) 0.3804(2) 0.6595(3) 0.0656(6) Uani 0.355(11) 1 d D U P A 1
H23A H 0.1113 0.3390 0.7326 0.079 Uiso 0.355(11) 1 calc R U P A 1
H23B H 0.1889 0.3748 0.5987 0.079 Uiso 0.355(11) 1 calc R U P A 1
C24 C 0.0310(8) 0.3265(9) 0.6145(13) 0.078(2) Uani 0.355(11) 1 d D U P A 1
H24A H 0.0307 0.2472 0.6483 0.094 Uiso 0.355(11) 1 calc R U P A 1
H24B H 0.0675 0.3228 0.5264 0.094 Uiso 0.355(11) 1 calc R U P A 1
C25 C -0.1060(3) 0.4127(3) 0.6604(3) 0.0896(9) Uani 0.355(11) 1 d D U P A 1
H25A H -0.1359 0.4388 0.5938 0.107 Uiso 0.355(11) 1 calc R U P A 1
H25B H -0.1664 0.3738 0.7215 0.107 Uiso 0.355(11) 1 calc R U P A 1
C23' C 0.1026(3) 0.3804(2) 0.6595(3) 0.0656(6) Uani 0.645(11) 1 d D U P A 2
H23C H 0.1485 0.3478 0.7140 0.079 Uiso 0.645(11) 1 calc R U P A 2
H23D H 0.1644 0.3711 0.5762 0.079 Uiso 0.645(11) 1 calc R U P A 2
C24' C -0.0034(6) 0.3221(4) 0.6806(8) 0.0826(15) Uani 0.645(11) 1 d D U P A 2
H24C H 0.0276 0.2574 0.6245 0.099 Uiso 0.645(11) 1 calc R U P A 2
H24D H -0.0325 0.2909 0.7631 0.099 Uiso 0.645(11) 1 calc R U P A 2
C25' C -0.1060(3) 0.4127(3) 0.6604(3) 0.0896(9) Uani 0.645(11) 1 d D U P A 2
H25C H -0.1892 0.3954 0.7026 0.107 Uiso 0.645(11) 1 calc R U P A 2
H25D H -0.0904 0.4250 0.5745 0.107 Uiso 0.645(11) 1 calc R U P A 2
C26 C -0.0989(2) 0.5130(3) 0.7122(3) 0.0814(9) Uani 1 1 d . U . . .
H26A H -0.1365 0.5867 0.6773 0.098 Uiso 1 1 calc R U . A 1
H26B H -0.1460 0.5143 0.7995 0.098 Uiso 1 1 calc R U . A 1
C2 C 0.61233(18) 0.76991(18) 0.65049(19) 0.0446(5) Uani 1 1 d . . . . .
H2A H 0.6471 0.8227 0.5865 0.067 Uiso 1 1 calc R U . . .
H2B H 0.6454 0.6902 0.6207 0.067 Uiso 1 1 calc R U . . .
H2C H 0.6376 0.7733 0.7172 0.067 Uiso 1 1 calc R U . . .
Li2 Li 0.4611(3) 0.5625(2) 0.6919(3) 0.0310(6) Uani 1 1 d . . . . .
O3 O 0.39338(12) 0.47385(12) 0.46058(11) 0.0428(3) Uani 1 1 d . . . . .
N3 N 0.29434(13) 0.57171(12) 0.64587(12) 0.0294(3) Uani 1 1 d . . . . .
Li3 Li 0.1005(3) 0.6167(3) 0.7087(3) 0.0350(7) Uani 1 1 d . . . . .
C3 C 0.4338(2) 0.82554(17) 0.58113(17) 0.0424(5) Uani 1 1 d . . . . .
H3A H 0.4785 0.8793 0.5267 0.064 Uiso 1 1 calc R U . . .
H3B H 0.3418 0.8584 0.6026 0.064 Uiso 1 1 calc R U . . .
H3C H 0.4613 0.7507 0.5419 0.064 Uiso 1 1 calc R U . . .
C4 C 0.41424(19) 0.92557(15) 0.75532(17) 0.0406(5) Uani 1 1 d . . . . .
H4A H 0.4659 0.9779 0.7060 0.049 Uiso 1 1 calc R U . . .
H4B H 0.3252 0.9615 0.7613 0.049 Uiso 1 1 calc R U . . .
C5 C 0.41850(19) 0.91422(16) 0.87921(18) 0.0419(5) Uani 1 1 d . . . . .
H5A H 0.5081 0.8874 0.8734 0.050 Uiso 1 1 calc R U . . .
H5B H 0.3789 0.9910 0.9183 0.050 Uiso 1 1 calc R U . . .
C6 C 0.34750(17) 0.82778(15) 0.95246(16) 0.0349(4) Uani 1 1 d . . . . .
H6A H 0.2559 0.8601 0.9664 0.042 Uiso 1 1 calc R U . . .
H6B H 0.3560 0.8164 1.0310 0.042 Uiso 1 1 calc R U . . .
C7 C 0.39694(15) 0.70874(14) 0.89164(15) 0.0277(4) Uani 1 1 d . . . . .
C8 C 0.52457(18) 0.64136(17) 0.90513(18) 0.0415(5) Uani 1 1 d . . . . .
H8A H 0.5093 0.6224 0.9894 0.062 Uiso 1 1 calc R U . . .
H8B H 0.5840 0.6898 0.8749 0.062 Uiso 1 1 calc R U . . .
H8C H 0.5611 0.5693 0.8596 0.062 Uiso 1 1 calc R U . . .
C9 C 0.30267(17) 0.63870(15) 0.96206(16) 0.0346(4) Uani 1 1 d . . . . .
H9A H 0.2987 0.6280 1.0444 0.052 Uiso 1 1 calc R U . . .
H9B H 0.3306 0.5625 0.9254 0.052 Uiso 1 1 calc R U . . .
H9C H 0.2181 0.6806 0.9616 0.052 Uiso 1 1 calc R U . . .
C10 C 0.01685(16) 0.86540(14) 0.68965(16) 0.0314(4) Uani 1 1 d . . . . .
C11 C 0.04414(19) 0.97950(16) 0.7045(2) 0.0443(5) Uani 1 1 d . . . . .
H11A H 0.0433 1.0309 0.6355 0.066 Uiso 1 1 calc R U . . .
H11B H 0.1279 0.9611 0.7104 0.066 Uiso 1 1 calc R U . . .
H11C H -0.0215 1.0186 0.7771 0.066 Uiso 1 1 calc R U . . .
C12 C 0.10511(19) 0.82178(18) 0.56348(17) 0.0432(5) Uani 1 1 d . . . . .
H12A H 0.0908 0.8829 0.5051 0.065 Uiso 1 1 calc R U . . .
H12B H 0.0868 0.7524 0.5484 0.065 Uiso 1 1 calc R U . . .
H12C H 0.1941 0.8022 0.5564 0.065 Uiso 1 1 calc R U . . .
C13 C -0.12091(18) 0.89567(17) 0.69495(18) 0.0403(4) Uani 1 1 d . . . . .
H13A H -0.1366 0.9659 0.6451 0.048 Uiso 1 1 calc R U . . .
H13B H -0.1316 0.8307 0.6614 0.048 Uiso 1 1 calc R U . . .
C14 C -0.21794(17) 0.91766(16) 0.82063(19) 0.0426(5) Uani 1 1 d . . . . .
H14A H -0.2132 0.9868 0.8527 0.051 Uiso 1 1 calc R U . . .
H14B H -0.3048 0.9328 0.8209 0.051 Uiso 1 1 calc R U . . .
C15 C -0.19037(16) 0.81188(16) 0.89728(17) 0.0364(4) Uani 1 1 d . . . . .
H15A H -0.2033 0.7451 0.8689 0.044 Uiso 1 1 calc R U . . .
H15B H -0.2515 0.8273 0.9804 0.044 Uiso 1 1 calc R U . . .
C16 C -0.05311(15) 0.77925(14) 0.89526(15) 0.0285(4) Uani 1 1 d . . . . .
C17 C -0.04645(18) 0.86432(17) 0.97579(17) 0.0410(5) Uani 1 1 d . . . . .
H17A H -0.1015 0.8539 1.0585 0.061 Uiso 1 1 calc R U . . .
H17B H -0.0752 0.9446 0.9495 0.061 Uiso 1 1 calc R U . . .
H17C H 0.0416 0.8484 0.9704 0.061 Uiso 1 1 calc R U . . .
C18 C -0.02887(17) 0.65774(16) 0.95258(16) 0.0362(4) Uani 1 1 d . . . . .
H18A H -0.0882 0.6606 1.0357 0.054 Uiso 1 1 calc R U . . .
H18B H 0.0588 0.6322 0.9497 0.054 Uiso 1 1 calc R U . . .
H18C H -0.0417 0.6028 0.9089 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5913(2) 0.30275(18) 0.7269(2) 0.0507(5) Uani 1 1 d . . . . .
H19A H 0.6417 0.2964 0.7768 0.061 Uiso 1 1 calc R U . . .
H19B H 0.6452 0.3126 0.6426 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5442(3) 0.19455(18) 0.7428(3) 0.0626(7) Uani 1 1 d . . . . .
H20A H 0.5928 0.1444 0.6720 0.075 Uiso 1 1 calc R U . . .
H20B H 0.5528 0.1488 0.8140 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4047(2) 0.24228(18) 0.75797(19) 0.0488(5) Uani 1 1 d . . . . .
H21A H 0.3945 0.2569 0.6802 0.059 Uiso 1 1 calc R U . . .
H21B H 0.3536 0.1894 0.8070 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3704(2) 0.35272(17) 0.82067(18) 0.0425(5) Uani 1 1 d . . . . .
H22A H 0.2930 0.4078 0.8125 0.051 Uiso 1 1 calc R U . . .
H22B H 0.3543 0.3375 0.9064 0.051 Uiso 1 1 calc R U . . .
C27 C 0.34373(14) 0.52376(13) 0.55447(14) 0.0255(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C19 1.438(2) . ?
O1 C22 1.444(2) . ?
O1 Li2 2.030(3) . ?
N1 C7 1.475(2) . ?
N1 C1 1.480(2) . ?
N1 Li1 2.029(3) . ?
N1 Li2 2.030(3) . ?
C1 C3 1.526(3) . ?
C1 C4 1.541(2) . ?
C1 C2 1.552(2) . ?
Li1 N2 2.088(3) . ?
Li1 N3 2.198(3) . ?
Li1 Li3 2.601(4) . ?
Li1 Li2 2.706(4) . ?
N2 C10 1.474(2) . ?
N2 C16 1.476(2) . ?
N2 Li3 1.930(3) . ?
O2 C23' 1.425(3) . ?
O2 C23 1.425(3) . ?
O2 C26 1.436(3) . ?
O2 Li3 1.915(3) . ?
C23 C24 1.495(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.567(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.472(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C23' C24' 1.539(5) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.449(5) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26 1.472(4) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Li2 O3 1.968(3) 2_666 ?
Li2 N3 2.228(3) . ?
Li2 C27 2.719(3) . ?
O3 C27 1.208(2) . ?
O3 Li2 1.968(3) 2_666 ?
N3 C27 1.172(2) . ?
N3 Li3 2.036(3) . ?
Li3 C27 2.733(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.520(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.512(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.543(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.525(2) . ?
C7 C8 1.549(2) . ?
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 1.536(3) . ?
C10 C13 1.540(2) . ?
C10 C11 1.551(2) . ?
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 1.512(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.511(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.547(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.533(2) . ?
C16 C17 1.547(2) . ?
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 1.528(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.523(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.488(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 O1 C22 107.74(15) . . ?
C19 O1 Li2 125.97(14) . . ?
C22 O1 Li2 121.69(14) . . ?
C7 N1 C1 114.87(12) . . ?
C7 N1 Li1 115.62(12) . . ?
C1 N1 Li1 113.27(13) . . ?
C7 N1 Li2 111.40(13) . . ?
C1 N1 Li2 114.27(13) . . ?
Li1 N1 Li2 83.65(12) . . ?
N1 C1 C3 106.79(13) . . ?
N1 C1 C4 112.00(13) . . ?
C3 C1 C4 107.75(15) . . ?
N1 C1 C2 115.38(15) . . ?
C3 C1 C2 106.13(15) . . ?
C4 C1 C2 108.37(14) . . ?
N1 Li1 N2 163.39(16) . . ?
N1 Li1 N3 100.56(12) . . ?
N2 Li1 N3 95.39(12) . . ?
N1 Li1 Li3 147.09(15) . . ?
N2 Li1 Li3 47.04(9) . . ?
N3 Li1 Li3 49.34(9) . . ?
N1 Li1 Li2 48.19(9) . . ?
N2 Li1 Li2 146.50(14) . . ?
N3 Li1 Li2 52.80(9) . . ?
Li3 Li1 Li2 99.59(12) . . ?
C10 N2 C16 116.12(12) . . ?
C10 N2 Li3 114.10(14) . . ?
C16 N2 Li3 112.70(13) . . ?
C10 N2 Li1 109.86(12) . . ?
C16 N2 Li1 118.56(13) . . ?
Li3 N2 Li1 80.59(12) . . ?
C23' O2 C26 109.24(18) . . ?
C23 O2 C26 109.24(18) . . ?
C23' O2 Li3 125.30(16) . . ?
C23 O2 Li3 125.30(16) . . ?
C26 O2 Li3 124.47(16) . . ?
O2 C23 C24 108.3(4) . . ?
O2 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O2 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C23 C24 C25 102.1(5) . . ?
C23 C24 H24A 111.3 . . ?
C25 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
C25 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C26 C25 C24 107.6(3) . . ?
C26 C25 H25A 110.2 . . ?
C24 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
C24 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
O2 C23' C24' 102.8(3) . . ?
O2 C23' H23C 111.2 . . ?
C24' C23' H23C 111.2 . . ?
O2 C23' H23D 111.2 . . ?
C24' C23' H23D 111.2 . . ?
H23C C23' H23D 109.1 . . ?
C25' C24' C23' 105.7(3) . . ?
C25' C24' H24C 110.6 . . ?
C23' C24' H24C 110.6 . . ?
C25' C24' H24D 110.6 . . ?
C23' C24' H24D 110.6 . . ?
H24C C24' H24D 108.7 . . ?
C24' C25' C26 100.5(3) . . ?
C24' C25' H25C 111.7 . . ?
C26 C25' H25C 111.7 . . ?
C24' C25' H25D 111.7 . . ?
C26 C25' H25D 111.7 . . ?
H25C C25' H25D 109.5 . . ?
O2 C26 C25' 106.6(2) . . ?
O2 C26 C25 106.6(2) . . ?
O2 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
O2 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
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 . . ?
O3 Li2 N1 121.44(15) 2_666 . ?
O3 Li2 O1 98.47(13) 2_666 . ?
N1 Li2 O1 131.22(16) . . ?
O3 Li2 N3 103.63(13) 2_666 . ?
N1 Li2 N3 99.54(12) . . ?
O1 Li2 N3 96.59(12) . . ?
O3 Li2 Li1 131.54(16) 2_666 . ?
N1 Li2 Li1 48.16(9) . . ?
O1 Li2 Li1 122.70(14) . . ?
N3 Li2 Li1 51.80(9) . . ?
O3 Li2 C27 79.77(10) 2_666 . ?
N1 Li2 C27 118.91(13) . . ?
O1 Li2 C27 93.04(11) . . ?
N3 Li2 C27 24.96(6) . . ?
Li1 Li2 C27 74.14(10) . . ?
C27 O3 Li2 148.56(14) . 2_666 ?
C27 N3 Li3 114.11(14) . . ?
C27 N3 Li1 150.71(15) . . ?
Li3 N3 Li1 75.70(11) . . ?
C27 N3 Li2 101.69(13) . . ?
Li3 N3 Li2 143.85(13) . . ?
Li1 N3 Li2 75.39(11) . . ?
O2 Li3 N2 140.54(17) . . ?
O2 Li3 N3 113.31(15) . . ?
N2 Li3 N3 106.15(14) . . ?
O2 Li3 Li1 164.88(17) . . ?
N2 Li3 Li1 52.38(10) . . ?
N3 Li3 Li1 54.96(10) . . ?
O2 Li3 C27 95.17(12) . . ?
N2 Li3 C27 122.65(14) . . ?
N3 Li3 C27 23.03(6) . . ?
Li1 Li3 C27 75.58(10) . . ?
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 112.35(16) . . ?
C5 C4 H4A 109.1 . . ?
C1 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 109.49(15) . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 C7 112.67(14) . . ?
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 107.18(13) . . ?
N1 C7 C6 112.07(13) . . ?
C9 C7 C6 107.14(14) . . ?
N1 C7 C8 115.01(14) . . ?
C9 C7 C8 105.97(14) . . ?
C6 C7 C8 108.98(14) . . ?
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 106.94(14) . . ?
N2 C10 C13 112.82(14) . . ?
C12 C10 C13 107.04(15) . . ?
N2 C10 C11 114.60(15) . . ?
C12 C10 C11 106.85(15) . . ?
C13 C10 C11 108.16(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 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 112.30(16) . . ?
C14 C13 H13A 109.1 . . ?
C10 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C10 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 108.90(15) . . ?
C15 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 C16 112.59(14) . . ?
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 C18 106.79(13) . . ?
N2 C16 C15 112.53(14) . . ?
C18 C16 C15 106.86(14) . . ?
N2 C16 C17 114.44(14) . . ?
C18 C16 C17 107.09(15) . . ?
C15 C16 C17 108.71(14) . . ?
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 . . ?
O1 C19 C20 105.94(18) . . ?
O1 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
O1 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C21 C20 C19 104.44(16) . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 100.43(17) . . ?
C22 C21 H21A 111.7 . . ?
C20 C21 H21A 111.7 . . ?
C22 C21 H21B 111.7 . . ?
C20 C21 H21B 111.7 . . ?
H21A C21 H21B 109.5 . . ?
O1 C22 C21 105.39(16) . . ?
O1 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
N3 C27 O3 179.20(17) . . ?
N3 C27 Li2 53.36(11) . . ?
O3 C27 Li2 127.32(13) . . ?
N3 C27 Li3 42.85(11) . . ?
O3 C27 Li3 136.44(13) . . ?
Li2 C27 Li3 96.08(10) . . ?

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_aw1530
_database_code_depnum_ccdc_archive 'CCDC 1540281'
_audit_update_record             
;
2017-03-26 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H88 Cu0.21 Li5.79 N6 O4'
_chemical_formula_sum            'C46 H88 Cu0.21 Li5.79 N6 O4'
_chemical_formula_weight         842.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.9156(3)
_cell_length_b                   13.4775(5)
_cell_length_c                   13.8111(6)
_cell_angle_alpha                110.986(2)
_cell_angle_beta                 94.546(2)
_cell_angle_gamma                104.331(2)
_cell_volume                     1309.70(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7728
_cell_measurement_theta_min      3.488
_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    1.068
_exptl_crystal_F_000             461
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 'SADABS (Bruker, 2014)' 
;

_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            17570
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.488
_diffrn_reflns_theta_max         66.840
_diffrn_reflns_theta_full        66.840
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4631
_reflns_number_gt                3622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+0.5639P] 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         4631
_refine_ls_number_parameters     298
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.46605(19) 0.86733(11) 0.71614(12) 0.0441(4) Uani 1 1 d . . . . .
N2 N 0.21157(17) 0.70749(11) 0.84277(10) 0.0227(3) Uani 1 1 d . . . . .
O2 O 0.5361(2) 0.62991(13) 0.49717(13) 0.0599(5) Uani 1 1 d . . . . .
N3 N 0.3900(2) 0.60006(13) 0.63273(14) 0.0417(4) Uani 1 1 d . . . . .
C16 C 0.3171(2) 0.76479(14) 0.95085(14) 0.0279(4) Uani 1 1 d . . . . .
C10 C 0.0283(2) 0.71440(14) 0.82974(14) 0.0285(4) Uani 1 1 d . . . . .
C19 C 0.4612(3) 0.61436(15) 0.56588(17) 0.0398(5) Uani 1 1 d . . . . .
C13 C 0.0149(2) 0.83213(15) 0.88895(16) 0.0357(4) Uani 1 1 d . . . . .
H13A H 0.0697 0.8810 0.8537 0.043 Uiso 1 1 calc R U . . .
H13B H -0.1117 0.8292 0.8854 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2986(3) 0.88183(16) 1.00690(16) 0.0412(5) Uani 1 1 d . . . . .
H15A H 0.3600 0.9130 1.0813 0.049 Uiso 1 1 calc R U . . .
H15B H 0.3576 0.9308 0.9728 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3823(3) 0.94298(17) 0.69656(17) 0.0421(5) Uani 1 1 d . . . . .
H20A H 0.3736 0.9997 0.7639 0.050 Uiso 1 1 calc R U . . .
H20B H 0.2613 0.9025 0.6543 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6455(3) 0.89471(17) 0.69894(18) 0.0446(5) Uani 1 1 d . . . . .
H23A H 0.6838 0.8270 0.6701 0.053 Uiso 1 1 calc R U . . .
H23B H 0.7278 0.9470 0.7655 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5118(2) 0.77896(18) 0.94089(17) 0.0435(5) Uani 1 1 d . . . . .
H18A H 0.5274 0.7060 0.9024 0.065 Uiso 1 1 calc R U . . .
H18B H 0.5860 0.8129 1.0114 0.065 Uiso 1 1 calc R U . . .
H18C H 0.5468 0.8271 0.9024 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1063(3) 0.88164(17) 1.00395(16) 0.0436(5) Uani 1 1 d . . . . .
H14A H 0.1000 0.9585 1.0388 0.052 Uiso 1 1 calc R U . . .
H14B H 0.0471 0.8367 1.0416 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2775(3) 0.69928(19) 1.02185(17) 0.0475(5) Uani 1 1 d . . . . .
H17A H 0.2903 0.6249 0.9868 0.071 Uiso 1 1 calc R U . . .
H17B H 0.1560 0.6926 1.0346 0.071 Uiso 1 1 calc R U . . .
H17C H 0.3610 0.7386 1.0893 0.071 Uiso 1 1 calc R U . . .
C12 C -0.0305(3) 0.6851(2) 0.71173(17) 0.0522(6) Uani 1 1 d . . . . .
H12A H 0.0431 0.7418 0.6914 0.078 Uiso 1 1 calc R U . . .
H12B H -0.1552 0.6826 0.6979 0.078 Uiso 1 1 calc R U . . .
H12C H -0.0169 0.6123 0.6705 0.078 Uiso 1 1 calc R U . . .
C11 C -0.1054(3) 0.63241(18) 0.8604(2) 0.0539(6) Uani 1 1 d . . . . .
H11A H -0.0798 0.6539 0.9369 0.081 Uiso 1 1 calc R U . . .
H11B H -0.0963 0.5572 0.8244 0.081 Uiso 1 1 calc R U . . .
H11C H -0.2258 0.6337 0.8394 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4958(4) 0.9965(3) 0.6374(3) 0.0791(9) Uani 1 1 d . . . . .
H21A H 0.4264 0.9830 0.5687 0.095 Uiso 1 1 calc R U . . .
H21B H 0.5429 1.0778 0.6783 0.095 Uiso 1 1 calc R U . . .
C22 C 0.6394(4) 0.9473(3) 0.6215(3) 0.0842(10) Uani 1 1 d . . . . .
H22A H 0.7531 1.0051 0.6336 0.101 Uiso 1 1 calc R U . . .
H22B H 0.6174 0.8910 0.5486 0.101 Uiso 1 1 calc R U . . .
Li3 Li 0.3511(5) 0.7376(3) 0.7421(3) 0.0394(8) Uani 1 1 d . . . . .
N1 N 0.18756(17) 0.38935(11) 0.70102(11) 0.0233(3) Uani 1 1 d . . . . .
Cu1 Cu 0.1852(13) 0.5421(9) 0.7828(6) 0.0165(13) Uani 0.1041(14) 1 d . U P A 1
Li1 Li 0.2065(19) 0.5488(13) 0.7649(9) 0.028(2) Uani 0.8959(14) 1 d . U P A 2
C7 C 0.2889(2) 0.35088(14) 0.76717(14) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.0157(2) 0.30875(14) 0.63756(14) 0.0299(4) Uani 1 1 d . . . . .
C6 C 0.3082(3) 0.23541(15) 0.70372(17) 0.0396(5) Uani 1 1 d . . . . .
H6A H 0.3873 0.2419 0.6528 0.048 Uiso 1 1 calc R U . . .
H6B H 0.3644 0.2091 0.7525 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4759(2) 0.43411(16) 0.80511(16) 0.0385(5) Uani 1 1 d . . . . .
H9A H 0.4685 0.5083 0.8475 0.058 Uiso 1 1 calc R U . . .
H9B H 0.5291 0.4364 0.7439 0.058 Uiso 1 1 calc R U . . .
H9C H 0.5496 0.4108 0.8481 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1299(3) 0.15018(15) 0.64400(19) 0.0460(5) Uani 1 1 d . . . . .
H5A H 0.1487 0.0791 0.5996 0.055 Uiso 1 1 calc R U . . .
H5B H 0.0555 0.1361 0.6948 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2182(3) 0.34988(18) 0.86755(16) 0.0442(5) Uani 1 1 d . . . . .
H8A H 0.1894 0.4192 0.9027 0.066 Uiso 1 1 calc R U . . .
H8B H 0.3091 0.3432 0.9154 0.066 Uiso 1 1 calc R U . . .
H8C H 0.1113 0.2866 0.8485 0.066 Uiso 1 1 calc R U . . .
C3 C -0.1347(3) 0.29428(17) 0.70035(19) 0.0468(5) Uani 1 1 d . . . . .
H3A H -0.1408 0.3676 0.7462 0.070 Uiso 1 1 calc R U . . .
H3B H -0.1109 0.2536 0.7436 0.070 Uiso 1 1 calc R U . . .
H3C H -0.2478 0.2525 0.6512 0.070 Uiso 1 1 calc R U . . .
C4 C 0.0363(3) 0.19354(15) 0.57510(16) 0.0403(5) Uani 1 1 d . . . . .
H4A H -0.0827 0.1401 0.5406 0.048 Uiso 1 1 calc R U . . .
H4B H 0.1044 0.1983 0.5190 0.048 Uiso 1 1 calc R U . . .
C2 C -0.0459(3) 0.35384(19) 0.55897(19) 0.0566(6) Uani 1 1 d . . . . .
H2A H 0.0453 0.3642 0.5165 0.085 Uiso 1 1 calc R U . . .
H2B H -0.0662 0.4254 0.5973 0.085 Uiso 1 1 calc R U . . .
H2C H -0.1565 0.3010 0.5126 0.085 Uiso 1 1 calc R U . . .
Li2 Li 0.3419(5) 0.4356(3) 0.6103(3) 0.0413(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C20 1.434(2) . ?
O1 C23 1.438(2) . ?
O1 Li3 1.931(3) . ?
N2 C16 1.476(2) . ?
N2 C10 1.478(2) . ?
N2 Li3 1.935(3) . ?
N2 Li1 2.009(16) . ?
N2 Cu1 2.029(11) . ?
O2 C19 1.211(3) . ?
O2 Li2 1.904(3) 2_666 ?
N3 C19 1.168(3) . ?
N3 Li3 2.040(4) . ?
N3 Li2 2.056(4) . ?
N3 Li1 2.597(11) . ?
C16 C18 1.529(2) . ?
C16 C15 1.538(2) . ?
C16 C17 1.540(3) . ?
C10 C11 1.532(3) . ?
C10 C12 1.535(3) . ?
C10 C13 1.538(2) . ?
C19 Li2 2.664(4) . ?
C19 Li3 2.756(4) . ?
C13 C14 1.520(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C14 1.519(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C20 C21 1.487(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 C22 1.484(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C18 Li3 2.733(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C22 1.444(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
Li3 Li1 2.659(15) . ?
Li3 Cu1 2.906(10) . ?
N1 C7 1.475(2) . ?
N1 C1 1.482(2) . ?
N1 Cu1 1.968(11) . ?
N1 Li2 1.969(3) . ?
N1 Li1 1.970(16) . ?
Cu1 Li2 2.859(10) . ?
Li1 Li2 2.623(14) . ?
C7 C9 1.536(2) . ?
C7 C8 1.539(3) . ?
C7 C6 1.541(2) . ?
C1 C2 1.523(3) . ?
C1 C4 1.539(2) . ?
C1 C3 1.542(3) . ?
C6 C5 1.525(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 C4 1.515(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Li2 O2 1.904(3) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 O1 C23 108.64(14) . . ?
C20 O1 Li3 126.18(16) . . ?
C23 O1 Li3 124.67(15) . . ?
C16 N2 C10 116.30(13) . . ?
C16 N2 Li3 110.63(15) . . ?
C10 N2 Li3 116.27(15) . . ?
C16 N2 Li1 116.5(4) . . ?
C10 N2 Li1 108.5(4) . . ?
Li3 N2 Li1 84.8(3) . . ?
C16 N2 Cu1 112.2(3) . . ?
C10 N2 Cu1 104.8(3) . . ?
Li3 N2 Cu1 94.3(2) . . ?
C19 O2 Li2 142.51(17) . 2_666 ?
C19 N3 Li3 115.78(16) . . ?
C19 N3 Li2 108.28(16) . . ?
Li3 N3 Li2 135.90(15) . . ?
C19 N3 Li1 173.6(3) . . ?
Li3 N3 Li1 68.8(4) . . ?
Li2 N3 Li1 67.5(4) . . ?
N2 C16 C18 106.94(14) . . ?
N2 C16 C15 112.32(14) . . ?
C18 C16 C15 107.24(15) . . ?
N2 C16 C17 114.30(15) . . ?
C18 C16 C17 106.48(16) . . ?
C15 C16 C17 109.13(16) . . ?
N2 C10 C11 114.32(16) . . ?
N2 C10 C12 106.27(14) . . ?
C11 C10 C12 107.27(17) . . ?
N2 C10 C13 113.16(14) . . ?
C11 C10 C13 108.65(15) . . ?
C12 C10 C13 106.71(16) . . ?
N3 C19 O2 179.5(3) . . ?
N3 C19 Li2 47.12(13) . . ?
O2 C19 Li2 133.21(15) . . ?
N3 C19 Li3 41.79(12) . . ?
O2 C19 Li3 137.86(15) . . ?
Li2 C19 Li3 88.90(11) . . ?
C14 C13 C10 112.19(16) . . ?
C14 C13 H13A 109.2 . . ?
C10 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C10 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C15 C16 112.60(16) . . ?
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 . . ?
O1 C20 C21 106.20(17) . . ?
O1 C20 H20A 110.5 . . ?
C21 C20 H20A 110.5 . . ?
O1 C20 H20B 110.5 . . ?
C21 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
O1 C23 C22 104.22(18) . . ?
O1 C23 H23A 110.9 . . ?
C22 C23 H23A 110.9 . . ?
O1 C23 H23B 110.9 . . ?
C22 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C16 C18 Li3 77.06(12) . . ?
C16 C18 H18A 109.5 . . ?
Li3 C18 H18A 80.2 . . ?
C16 C18 H18B 109.5 . . ?
Li3 C18 H18B 164.6 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
Li3 C18 H18C 55.3 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C14 C13 107.92(16) . . ?
C15 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
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 . . ?
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 . . ?
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 . . ?
C22 C21 C20 106.8(2) . . ?
C22 C21 H21A 110.4 . . ?
C20 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C20 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C23 106.2(2) . . ?
C21 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
C21 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
O1 Li3 N2 136.24(18) . . ?
O1 Li3 N3 109.43(15) . . ?
N2 Li3 N3 114.33(16) . . ?
O1 Li3 Li1 174.9(3) . . ?
N2 Li3 Li1 48.8(3) . . ?
N3 Li3 Li1 65.6(3) . . ?
O1 Li3 C18 104.67(16) . . ?
N2 Li3 C18 59.43(11) . . ?
N3 Li3 C18 111.44(15) . . ?
Li1 Li3 C18 77.2(3) . . ?
O1 Li3 C19 87.10(12) . . ?
N2 Li3 C19 136.60(16) . . ?
N3 Li3 C19 22.43(7) . . ?
Li1 Li3 C19 87.9(3) . . ?
C18 Li3 C19 121.37(14) . . ?
O1 Li3 Cu1 178.8(3) . . ?
N2 Li3 Cu1 44.1(2) . . ?
N3 Li3 Cu1 70.2(2) . . ?
C18 Li3 Cu1 74.5(2) . . ?
C19 Li3 Cu1 92.6(2) . . ?
C7 N1 C1 115.48(13) . . ?
C7 N1 Cu1 110.1(3) . . ?
C1 N1 Cu1 116.6(3) . . ?
C7 N1 Li2 108.04(15) . . ?
C1 N1 Li2 110.97(15) . . ?
Cu1 N1 Li2 93.2(3) . . ?
C7 N1 Li1 114.4(4) . . ?
C1 N1 Li1 119.2(5) . . ?
Li2 N1 Li1 83.5(3) . . ?
N1 Cu1 N2 167.3(4) . . ?
N1 Cu1 Li2 43.43(19) . . ?
N2 Cu1 Li2 124.0(4) . . ?
N1 Cu1 Li3 125.7(3) . . ?
N2 Cu1 Li3 41.61(19) . . ?
Li2 Cu1 Li3 82.4(2) . . ?
N1 Li1 N2 173.4(6) . . ?
N1 Li1 N3 94.5(5) . . ?
N2 Li1 N3 92.1(5) . . ?
N1 Li1 Li2 48.2(3) . . ?
N2 Li1 Li2 138.3(6) . . ?
N3 Li1 Li2 46.4(2) . . ?
N1 Li1 Li3 140.1(5) . . ?
N2 Li1 Li3 46.4(3) . . ?
N3 Li1 Li3 45.7(2) . . ?
Li2 Li1 Li3 91.9(4) . . ?
N1 C7 C9 106.46(13) . . ?
N1 C7 C8 115.29(15) . . ?
C9 C7 C8 105.98(15) . . ?
N1 C7 C6 111.92(14) . . ?
C9 C7 C6 107.46(15) . . ?
C8 C7 C6 109.24(15) . . ?
N1 C1 C2 106.62(15) . . ?
N1 C1 C4 111.55(14) . . ?
C2 C1 C4 108.24(16) . . ?
N1 C1 C3 115.18(15) . . ?
C2 C1 C3 106.23(17) . . ?
C4 C1 C3 108.66(15) . . ?
C5 C6 C7 112.14(15) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 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 . . ?
C4 C5 C6 109.69(16) . . ?
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 . . ?
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 . . ?
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 112.76(16) . . ?
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 . . ?
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 . . ?
O2 Li2 N1 137.94(19) 2_666 . ?
O2 Li2 N3 107.84(16) 2_666 . ?
N1 Li2 N3 114.22(17) . . ?
O2 Li2 Li1 172.8(3) 2_666 . ?
N1 Li2 Li1 48.3(3) . . ?
N3 Li2 Li1 66.2(3) . . ?
O2 Li2 C19 83.54(12) 2_666 . ?
N1 Li2 C19 138.36(17) . . ?
N3 Li2 C19 24.60(7) . . ?
Li1 Li2 C19 90.7(3) . . ?
O2 Li2 Cu1 175.5(3) 2_666 . ?
N1 Li2 Cu1 43.4(2) . . ?
N3 Li2 Cu1 71.1(2) . . ?
C19 Li2 Cu1 95.6(2) . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_aw1601
_database_code_depnum_ccdc_archive 'CCDC 1540283'
_audit_update_record             
;
2017-03-26 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H88 Cu Li4 N9 O'
_chemical_formula_sum            'C37 H88 Cu Li4 N9 O'
_chemical_formula_weight         766.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.9447(8)
_cell_length_b                   13.7635(9)
_cell_length_c                   16.4214(11)
_cell_angle_alpha                80.989(3)
_cell_angle_beta                 78.164(3)
_cell_angle_gamma                67.824(3)
_cell_volume                     2437.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.760
_cell_measurement_theta_max      66.90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.881
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 'SADABS (Bruker, 2014)' 
;
_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            35010
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.760
_diffrn_reflns_theta_max         66.920
_diffrn_reflns_theta_full        66.920
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8630
_reflns_number_gt                7008
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0936P)²+3.7492P] 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         8630
_refine_ls_number_parameters     513
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1881
_refine_ls_wR_factor_gt          0.1730
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.86205(4) 0.77527(3) 0.74128(3) 0.03101(16) Uani 1 1 d . . . . .
O1 O 0.6693(2) 0.63204(17) 0.75776(15) 0.0342(7) Uani 0.53(3) 1 d . . P A 1
N9 N 0.5447(2) 0.81639(18) 0.75222(15) 0.0335(7) Uani 0.53(3) 1 d . . P A 1
N9' N 0.6693(2) 0.63204(17) 0.75776(15) 0.0342(7) Uani 0.47(3) 1 d . . P A 2
O1' O 0.5447(2) 0.81639(18) 0.75222(15) 0.0335(7) Uani 0.47(3) 1 d . . P A 2
N4 N 0.4731(2) 1.05681(17) 0.73688(14) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.9191(2) 0.66471(18) 0.82573(14) 0.0224(5) Uani 1 1 d . . . . .
N1 N 0.8800(2) 0.41962(18) 0.76487(16) 0.0270(5) Uani 1 1 d . . . . .
N3 N 0.8073(2) 0.88471(18) 0.65567(15) 0.0236(5) Uani 1 1 d . . . . .
N5 N 0.5332(3) 0.4477(2) 0.82221(18) 0.0378(6) Uani 1 1 d . . . . .
N6 N 0.6210(3) 0.4771(2) 0.63842(17) 0.0356(6) Uani 1 1 d . . . . .
C1 C 0.8862(4) 0.2412(3) 0.8329(3) 0.0527(10) Uani 1 1 d . . . . .
H1A H 0.9085 0.1935 0.8828 0.079 Uiso 1 1 calc R U . . .
H1B H 0.9370 0.2074 0.7830 0.079 Uiso 1 1 calc R U . . .
H1C H 0.7997 0.2573 0.8304 0.079 Uiso 1 1 calc R U . . .
C2 C 0.9072(3) 0.3436(3) 0.8371(2) 0.0370(8) Uani 1 1 d . . . . .
H2A H 0.9955 0.3246 0.8410 0.044 Uiso 1 1 calc R U . . .
C3 C 0.8315(4) 0.3969(3) 0.9151(2) 0.0480(9) Uani 1 1 d . . . . .
H3A H 0.8449 0.3457 0.9641 0.072 Uiso 1 1 calc R U . . .
H3B H 0.7445 0.4243 0.9098 0.072 Uiso 1 1 calc R U . . .
H3C H 0.8562 0.4552 0.9216 0.072 Uiso 1 1 calc R U . . .
C4 C 1.0940(3) 0.3282(3) 0.6871(3) 0.0487(9) Uani 1 1 d . . . . .
H4A H 1.1360 0.3052 0.6318 0.073 Uiso 1 1 calc R U . . .
H4B H 1.1105 0.2673 0.7288 0.073 Uiso 1 1 calc R U . . .
H4C H 1.1240 0.3797 0.7013 0.073 Uiso 1 1 calc R U . . .
C5 C 0.9554(3) 0.3792(3) 0.6864(2) 0.0352(7) Uani 1 1 d . . . . .
H5A H 0.9273 0.3251 0.6720 0.042 Uiso 1 1 calc R U . . .
C6 C 0.9336(3) 0.4678(3) 0.6178(2) 0.0430(8) Uani 1 1 d . . . . .
H6A H 0.9706 0.4391 0.5636 0.064 Uiso 1 1 calc R U . . .
H6B H 0.9706 0.5173 0.6262 0.064 Uiso 1 1 calc R U . . .
H6C H 0.8453 0.5046 0.6190 0.064 Uiso 1 1 calc R U . . .
C7 C 0.8874(4) 0.7773(4) 0.9421(2) 0.0585(12) Uani 1 1 d . . . . .
H7A H 0.8562 0.7821 1.0020 0.088 Uiso 1 1 calc R U . . .
H7B H 0.8464 0.8442 0.9112 0.088 Uiso 1 1 calc R U . . .
H7C H 0.9758 0.7623 0.9322 0.088 Uiso 1 1 calc R U . . .
C8 C 0.8621(3) 0.6889(3) 0.91249(18) 0.0306(7) Uani 1 1 d . . . . .
H8A H 0.8955 0.6237 0.9500 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7242(3) 0.7173(3) 0.9233(2) 0.0426(9) Uani 1 1 d . . . . .
H9A H 0.6878 0.7341 0.9808 0.064 Uiso 1 1 calc R U . . .
H9B H 0.7065 0.6576 0.9112 0.064 Uiso 1 1 calc R U . . .
H9C H 0.6896 0.7786 0.8847 0.064 Uiso 1 1 calc R U . . .
C10 C 1.1148(3) 0.6168(3) 0.7283(2) 0.0439(9) Uani 1 1 d . . . . .
H10A H 1.2038 0.5837 0.7251 0.066 Uiso 1 1 calc R U . . .
H10B H 1.0942 0.6890 0.7019 0.066 Uiso 1 1 calc R U . . .
H10C H 1.0854 0.5764 0.6991 0.066 Uiso 1 1 calc R U . . .
C11 C 1.0545(3) 0.6188(3) 0.8188(2) 0.0318(7) Uani 1 1 d . . . . .
H11A H 1.0807 0.6653 0.8457 0.038 Uiso 1 1 calc R U . . .
C12 C 1.0992(3) 0.5082(3) 0.8640(2) 0.0456(9) Uani 1 1 d . . . . .
H12A H 1.1888 0.4812 0.8574 0.068 Uiso 1 1 calc R U . . .
H12B H 1.0725 0.4613 0.8400 0.068 Uiso 1 1 calc R U . . .
H12C H 1.0649 0.5114 0.9235 0.068 Uiso 1 1 calc R U . . .
C13 C 0.8342(4) 1.0532(3) 0.5841(3) 0.0551(11) Uani 1 1 d . . . . .
H13A H 0.8629 1.1083 0.5925 0.083 Uiso 1 1 calc R U . . .
H13B H 0.7454 1.0830 0.5848 0.083 Uiso 1 1 calc R U . . .
H13C H 0.8751 1.0250 0.5302 0.083 Uiso 1 1 calc R U . . .
C14 C 0.8642(3) 0.9638(3) 0.6549(2) 0.0353(7) Uani 1 1 d . . . . .
H14A H 0.9551 0.9268 0.6473 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8242(4) 1.0106(3) 0.7375(3) 0.0530(10) Uani 1 1 d . . . . .
H15A H 0.8673 1.0584 0.7385 0.080 Uiso 1 1 calc R U . . .
H15B H 0.8436 0.9541 0.7826 0.080 Uiso 1 1 calc R U . . .
H15C H 0.7357 1.0497 0.7452 0.080 Uiso 1 1 calc R U . . .
C16 C 0.9634(3) 0.7893(3) 0.5372(2) 0.0461(9) Uani 1 1 d . . . . .
H16A H 0.9705 0.7773 0.4788 0.069 Uiso 1 1 calc R U . . .
H16B H 0.9942 0.7215 0.5700 0.069 Uiso 1 1 calc R U . . .
H16C H 1.0116 0.8321 0.5406 0.069 Uiso 1 1 calc R U . . .
C17 C 0.8286(3) 0.8472(2) 0.57221(18) 0.0309(7) Uani 1 1 d . . . . .
H17A H 0.7967 0.9105 0.5326 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7576(3) 0.7765(3) 0.5722(2) 0.0347(7) Uani 1 1 d . . . . .
H18A H 0.7730 0.7530 0.5162 0.052 Uiso 1 1 calc R U . . .
H18B H 0.6698 0.8156 0.5877 0.052 Uiso 1 1 calc R U . . .
H18C H 0.7839 0.7151 0.6125 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5098(4) 1.0442(3) 0.8782(2) 0.0416(8) Uani 1 1 d . . . . .
H19A H 0.5032 1.0852 0.9239 0.062 Uiso 1 1 calc R U . . .
H19B H 0.5958 1.0012 0.8612 0.062 Uiso 1 1 calc R U . . .
H19C H 0.4619 0.9983 0.8972 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4607(3) 1.1187(2) 0.80453(18) 0.0288(7) Uani 1 1 d . . . . .
H20A H 0.5129 1.1626 0.7850 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3296(3) 1.1927(3) 0.8324(2) 0.0416(8) Uani 1 1 d . . . . .
H21A H 0.3276 1.2273 0.8808 0.062 Uiso 1 1 calc R U . . .
H21B H 0.2753 1.1521 0.8477 0.062 Uiso 1 1 calc R U . . .
H21C H 0.3022 1.2461 0.7865 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4668(3) 1.2180(2) 0.6339(2) 0.0375(8) Uani 1 1 d . . . . .
H22A H 0.4410 1.2499 0.5800 0.056 Uiso 1 1 calc R U . . .
H22B H 0.5561 1.1957 0.6282 0.056 Uiso 1 1 calc R U . . .
H22C H 0.4281 1.2697 0.6755 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4282(3) 1.1222(2) 0.66215(17) 0.0243(6) Uani 1 1 d . . . . .
H23A H 0.3366 1.1479 0.6732 0.029 Uiso 1 1 calc R U . . .
C24 C 0.4718(3) 1.0523(2) 0.59040(18) 0.0315(7) Uani 1 1 d . . . . .
H24A H 0.4307 1.0905 0.5429 0.047 Uiso 1 1 calc R U . . .
H24B H 0.4524 0.9884 0.6082 0.047 Uiso 1 1 calc R U . . .
H24C H 0.5606 1.0331 0.5738 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4530(4) 0.5467(4) 0.8545(3) 0.0653(13) Uani 1 1 d . . . . .
H25A H 0.4474 0.6038 0.8098 0.098 Uiso 1 1 calc R U . . .
H25B H 0.4858 0.5597 0.9000 0.098 Uiso 1 1 calc R U . . .
H25C H 0.3713 0.5437 0.8756 0.098 Uiso 1 1 calc R U . . .
C26 C 0.5380(4) 0.3632(4) 0.8908(3) 0.0619(12) Uani 1 1 d . . . . .
H26A H 0.5869 0.2946 0.8692 0.093 Uiso 1 1 calc R U . . .
H26B H 0.4547 0.3652 0.9137 0.093 Uiso 1 1 calc R U . . .
H26C H 0.5754 0.3738 0.9349 0.093 Uiso 1 1 calc R U . . .
C27 C 0.4838(4) 0.4211(3) 0.7556(3) 0.0484(9) Uani 1 1 d . . . . .
H27A H 0.5281 0.3458 0.7461 0.058 Uiso 1 1 calc R U . . .
H27B H 0.3963 0.4313 0.7751 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4953(3) 0.4855(3) 0.6759(2) 0.0469(9) Uani 1 1 d . . . . .
H28A H 0.4590 0.4649 0.6355 0.056 Uiso 1 1 calc R U . . .
H28B H 0.4465 0.5602 0.6852 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6870(4) 0.3762(3) 0.6020(3) 0.0573(11) Uani 1 1 d . . . . .
H29A H 0.7695 0.3728 0.5755 0.086 Uiso 1 1 calc R U . . .
H29B H 0.6429 0.3698 0.5602 0.086 Uiso 1 1 calc R U . . .
H29C H 0.6927 0.3184 0.6461 0.086 Uiso 1 1 calc R U . . .
C30 C 0.6135(4) 0.5641(3) 0.5727(3) 0.0559(11) Uani 1 1 d . . . . .
H30A H 0.5779 0.6313 0.5981 0.084 Uiso 1 1 calc R U . . .
H30B H 0.5618 0.5632 0.5338 0.084 Uiso 1 1 calc R U . . .
H30C H 0.6958 0.5560 0.5424 0.084 Uiso 1 1 calc R U . . .
C31 C 0.3553(5) 0.8201(4) 0.9373(3) 0.0718(14) Uani 1 1 d . U . . .
H31A H 0.4076 0.7648 0.9007 0.108 Uiso 1 1 calc R U . . .
H31B H 0.3053 0.7915 0.9822 0.108 Uiso 1 1 calc R U . . .
H31C H 0.4065 0.8455 0.9614 0.108 Uiso 1 1 calc R U . . .
C32 C 0.2007(4) 0.9868(4) 0.9456(3) 0.0696(13) Uani 1 1 d . U . . .
H32A H 0.1470 1.0475 0.9148 0.104 Uiso 1 1 calc R U . . .
H32B H 0.2539 1.0093 0.9704 0.104 Uiso 1 1 calc R U . . .
H32C H 0.1508 0.9574 0.9899 0.104 Uiso 1 1 calc R U . . .
N7 N 0.2753(3) 0.9071(2) 0.88879(18) 0.0411(7) Uani 1 1 d . U . . .
C33 C 0.2231(6) 0.8443(6) 0.8545(4) 0.0454(15) Uani 0.588(8) 1 d D U P B 1
H33A H 0.1640 0.8236 0.8985 0.054 Uiso 0.588(8) 1 calc R U P B 1
H33B H 0.2889 0.7795 0.8344 0.054 Uiso 0.588(8) 1 calc R U P B 1
C34 C 0.1588(7) 0.9096(7) 0.7827(5) 0.0461(16) Uani 0.588(8) 1 d D U P B 1
H34A H 0.1024 0.9794 0.8006 0.055 Uiso 0.588(8) 1 calc R U P B 1
H34B H 0.1100 0.8739 0.7660 0.055 Uiso 0.588(8) 1 calc R U P B 1
N8 N 0.2542(3) 0.9236(2) 0.70886(18) 0.0395(7) Uani 1 1 d . U . . .
C35 C 0.3088(5) 0.8441(3) 0.6504(3) 0.0643(12) Uani 1 1 d . U . . .
H35A H 0.3622 0.7795 0.6776 0.096 Uiso 1 1 calc R U . . .
H35B H 0.3571 0.8692 0.6021 0.096 Uiso 1 1 calc R U . . .
H35C H 0.2442 0.8294 0.6320 0.096 Uiso 1 1 calc R U . . .
C36 C 0.1786(4) 1.0211(3) 0.6669(3) 0.0537(10) Uani 1 1 d . U . . .
H36A H 0.1433 1.0760 0.7059 0.081 Uiso 1 1 calc R U . . .
H36B H 0.1126 1.0089 0.6482 0.081 Uiso 1 1 calc R U . . .
H36C H 0.2294 1.0436 0.6186 0.081 Uiso 1 1 calc R U . . .
C33' C 0.1620(9) 0.9106(8) 0.8552(6) 0.0468(18) Uani 0.412(8) 1 d D U P B 2
H33C H 0.1164 0.8730 0.8967 0.056 Uiso 0.412(8) 1 calc R U P B 2
H33D H 0.1070 0.9847 0.8462 0.056 Uiso 0.412(8) 1 calc R U P B 2
C34' C 0.2018(11) 0.8592(9) 0.7731(6) 0.0429(18) Uani 0.412(8) 1 d D U P B 2
H34C H 0.2634 0.7876 0.7805 0.052 Uiso 0.412(8) 1 calc R U P B 2
H34D H 0.1303 0.8529 0.7557 0.052 Uiso 0.412(8) 1 calc R U P B 2
C37 C 0.6052(3) 0.7239(2) 0.75488(17) 0.0231(6) Uani 1 1 d . . . . .
Li1 Li 0.7004(5) 0.4798(4) 0.7488(3) 0.0276(10) Uani 1 1 d . . . . .
Li2 Li 0.8521(5) 0.5665(4) 0.7849(3) 0.0288(11) Uani 1 1 d . . . . .
Li3 Li 0.6260(4) 0.9350(4) 0.7089(3) 0.0259(10) Uani 1 1 d . . . . .
Li4 Li 0.3918(4) 0.9463(4) 0.7709(3) 0.0236(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.909(2) . ?
Cu1 N2 1.910(2) . ?
Cu1 Li2 2.891(5) . ?
Cu1 Li3 2.939(5) . ?
O1 C37 1.205(4) . ?
O1 Li1 2.009(5) . ?
O1 Li2 2.137(6) . ?
N9 C37 1.202(4) . ?
N9 Li4 2.026(5) . ?
N9 Li3 2.159(6) . ?
N9' C37 1.205(4) . ?
N9' Li1 2.009(5) . ?
N9' Li2 2.137(6) . ?
O1' C37 1.202(4) . ?
O1' Li4 2.026(5) . ?
O1' Li3 2.159(6) . ?
N4 C20 1.454(3) . ?
N4 C23 1.471(3) . ?
N4 Li3 1.985(5) . ?
N4 Li4 2.048(5) . ?
N2 C8 1.478(4) . ?
N2 C11 1.485(4) . ?
N2 Li2 2.058(5) . ?
N1 C2 1.456(4) . ?
N1 C5 1.467(4) . ?
N1 Li2 1.991(5) . ?
N1 Li1 2.044(5) . ?
N3 C17 1.479(4) . ?
N3 C14 1.482(4) . ?
N3 Li3 2.053(5) . ?
N5 C25 1.445(5) . ?
N5 C26 1.481(5) . ?
N5 C27 1.494(5) . ?
N5 Li1 2.269(6) . ?
N6 C29 1.466(5) . ?
N6 C28 1.470(5) . ?
N6 C30 1.470(5) . ?
N6 Li1 2.222(6) . ?
C1 C2 1.535(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.522(5) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.537(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.508(5) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.527(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.520(5) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.513(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.532(4) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.544(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.503(5) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.534(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.513(5) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.519(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.532(5) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.533(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(4) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.474(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N7 1.459(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N7 1.452(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N7 C33 1.469(7) . ?
N7 C33' 1.545(10) . ?
N7 Li4 2.261(6) . ?
C33 C34 1.518(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N8 1.527(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
N8 C35 1.441(5) . ?
N8 C36 1.463(5) . ?
N8 C34' 1.465(10) . ?
N8 Li4 2.239(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33' C34' 1.525(9) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
Li1 Li2 2.712(7) . ?
Li3 Li4 2.727(7) . ?

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
N3 Cu1 N2 179.09(11) . . ?
N3 Cu1 Li2 134.62(13) . . ?
N2 Cu1 Li2 45.28(12) . . ?
N3 Cu1 Li3 44.04(12) . . ?
N2 Cu1 Li3 136.81(12) . . ?
Li2 Cu1 Li3 112.99(14) . . ?
C37 O1 Li1 152.0(3) . . ?
C37 O1 Li2 126.3(2) . . ?
Li1 O1 Li2 81.6(2) . . ?
C37 N9 Li4 156.7(3) . . ?
C37 N9 Li3 121.9(2) . . ?
Li4 N9 Li3 81.3(2) . . ?
C37 N9' Li1 152.0(3) . . ?
C37 N9' Li2 126.3(2) . . ?
Li1 N9' Li2 81.6(2) . . ?
C37 O1' Li4 156.7(3) . . ?
C37 O1' Li3 121.9(2) . . ?
Li4 O1' Li3 81.3(2) . . ?
C20 N4 C23 112.9(2) . . ?
C20 N4 Li3 120.2(2) . . ?
C23 N4 Li3 112.5(2) . . ?
C20 N4 Li4 113.5(2) . . ?
C23 N4 Li4 109.4(2) . . ?
Li3 N4 Li4 85.1(2) . . ?
C8 N2 C11 110.4(2) . . ?
C8 N2 Cu1 115.62(19) . . ?
C11 N2 Cu1 113.91(18) . . ?
C8 N2 Li2 111.0(2) . . ?
C11 N2 Li2 111.3(2) . . ?
Cu1 N2 Li2 93.48(17) . . ?
C2 N1 C5 113.1(2) . . ?
C2 N1 Li2 114.3(2) . . ?
C5 N1 Li2 118.2(2) . . ?
C2 N1 Li1 115.2(2) . . ?
C5 N1 Li1 108.4(2) . . ?
Li2 N1 Li1 84.4(2) . . ?
C17 N3 C14 112.1(2) . . ?
C17 N3 Cu1 114.17(18) . . ?
C14 N3 Cu1 108.43(19) . . ?
C17 N3 Li3 112.9(2) . . ?
C14 N3 Li3 112.5(2) . . ?
Cu1 N3 Li3 95.70(17) . . ?
C25 N5 C26 108.1(3) . . ?
C25 N5 C27 111.7(3) . . ?
C26 N5 C27 105.8(3) . . ?
C25 N5 Li1 105.1(3) . . ?
C26 N5 Li1 124.0(3) . . ?
C27 N5 Li1 102.0(2) . . ?
C29 N6 C28 110.4(3) . . ?
C29 N6 C30 109.7(3) . . ?
C28 N6 C30 107.7(3) . . ?
C29 N6 Li1 109.6(3) . . ?
C28 N6 Li1 102.1(2) . . ?
C30 N6 Li1 116.9(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 108.3(3) . . ?
N1 C2 C1 114.4(3) . . ?
C3 C2 C1 110.8(3) . . ?
N1 C2 H2A 107.7 . . ?
C3 C2 H2A 107.7 . . ?
C1 C2 H2A 107.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 109.0(3) . . ?
N1 C5 C4 115.9(3) . . ?
C6 C5 C4 108.3(3) . . ?
N1 C5 H5A 107.8 . . ?
C6 C5 H5A 107.8 . . ?
C4 C5 H5A 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 110.5(2) . . ?
N2 C8 C7 114.5(3) . . ?
C9 C8 C7 108.5(3) . . ?
N2 C8 H8A 107.7 . . ?
C9 C8 H8A 107.7 . . ?
C7 C8 H8A 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C10 110.9(2) . . ?
N2 C11 C12 112.5(3) . . ?
C10 C11 C12 110.1(3) . . ?
N2 C11 H11A 107.7 . . ?
C10 C11 H11A 107.7 . . ?
C12 C11 H11A 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 109.6(3) . . ?
N3 C14 C13 113.6(3) . . ?
C15 C14 C13 109.2(3) . . ?
N3 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14A 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 111.1(2) . . ?
N3 C17 C16 114.8(3) . . ?
C18 C17 C16 108.5(3) . . ?
N3 C17 H17A 107.3 . . ?
C18 C17 H17A 107.3 . . ?
C16 C17 H17A 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C19 108.8(2) . . ?
N4 C20 C21 114.3(3) . . ?
C19 C20 C21 109.9(3) . . ?
N4 C20 H20A 107.9 . . ?
C19 C20 H20A 107.9 . . ?
C21 C20 H20A 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C24 108.0(2) . . ?
N4 C23 C22 116.7(2) . . ?
C24 C23 C22 108.1(3) . . ?
N4 C23 H23A 107.9 . . ?
C24 C23 H23A 107.9 . . ?
C22 C23 H23A 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N5 112.9(3) . . ?
C28 C27 H27A 109.0 . . ?
N5 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
N5 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
N6 C28 C27 115.2(3) . . ?
N6 C28 H28A 108.5 . . ?
C27 C28 H28A 108.5 . . ?
N6 C28 H28B 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 N7 C31 107.2(4) . . ?
C32 N7 C33 121.8(4) . . ?
C31 N7 C33 96.8(4) . . ?
C32 N7 C33' 92.0(5) . . ?
C31 N7 C33' 127.7(5) . . ?
C32 N7 Li4 121.1(3) . . ?
C31 N7 Li4 107.9(3) . . ?
C33 N7 Li4 99.0(3) . . ?
C33' N7 Li4 101.9(4) . . ?
N7 C33 C34 109.0(6) . . ?
N7 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
N7 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 N8 109.3(5) . . ?
C33 C34 H34A 109.8 . . ?
N8 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
N8 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C35 N8 C36 109.2(3) . . ?
C35 N8 C34' 95.3(5) . . ?
C36 N8 C34' 122.6(6) . . ?
C35 N8 C34 119.0(4) . . ?
C36 N8 C34 99.4(4) . . ?
C35 N8 Li4 112.9(3) . . ?
C36 N8 Li4 113.0(2) . . ?
C34' N8 Li4 102.7(4) . . ?
C34 N8 Li4 102.7(3) . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34' C33' N7 110.1(7) . . ?
C34' C33' H33C 109.6 . . ?
N7 C33' H33C 109.6 . . ?
C34' C33' H33D 109.6 . . ?
N7 C33' H33D 109.6 . . ?
H33C C33' H33D 108.2 . . ?
N8 C34' C33' 109.3(7) . . ?
N8 C34' H34C 109.8 . . ?
C33' C34' H34C 109.8 . . ?
N8 C34' H34D 109.8 . . ?
C33' C34' H34D 109.8 . . ?
H34C C34' H34D 108.3 . . ?
N9 C37 O1 177.7(3) . . ?
O1' C37 N9' 177.7(3) . . ?
N9' Li1 N1 98.0(2) . . ?
O1 Li1 N1 98.0(2) . . ?
N9' Li1 N6 105.9(2) . . ?
O1 Li1 N6 105.9(2) . . ?
N1 Li1 N6 128.6(3) . . ?
N9' Li1 N5 106.4(2) . . ?
O1 Li1 N5 106.4(2) . . ?
N1 Li1 N5 131.7(3) . . ?
N6 Li1 N5 83.9(2) . . ?
N9' Li1 Li2 51.24(17) . . ?
O1 Li1 Li2 51.24(17) . . ?
N1 Li1 Li2 46.94(16) . . ?
N6 Li1 Li2 137.2(3) . . ?
N5 Li1 Li2 133.6(3) . . ?
N1 Li2 N2 146.5(3) . . ?
N1 Li2 O1 95.6(2) . . ?
N2 Li2 O1 117.7(2) . . ?
N1 Li2 N9' 95.6(2) . . ?
N2 Li2 N9' 117.7(2) . . ?
N1 Li2 Li1 48.61(16) . . ?
N2 Li2 Li1 163.2(3) . . ?
O1 Li2 Li1 47.14(15) . . ?
N9' Li2 Li1 47.14(15) . . ?
N1 Li2 Cu1 155.6(3) . . ?
N2 Li2 Cu1 41.24(11) . . ?
O1 Li2 Cu1 86.93(17) . . ?
N9' Li2 Cu1 86.93(17) . . ?
Li1 Li2 Cu1 130.8(2) . . ?
N4 Li3 N3 147.0(3) . . ?
N4 Li3 N9 95.6(2) . . ?
N3 Li3 N9 117.4(2) . . ?
N4 Li3 O1' 95.6(2) . . ?
N3 Li3 O1' 117.4(2) . . ?
N4 Li3 Li4 48.44(16) . . ?
N3 Li3 Li4 163.7(3) . . ?
N9 Li3 Li4 47.23(15) . . ?
O1' Li3 Li4 47.23(15) . . ?
N4 Li3 Cu1 154.0(2) . . ?
N3 Li3 Cu1 40.26(11) . . ?
N9 Li3 Cu1 87.97(16) . . ?
O1' Li3 Cu1 87.97(16) . . ?
Li4 Li3 Cu1 131.0(2) . . ?
O1' Li4 N4 97.9(2) . . ?
N9 Li4 N4 97.9(2) . . ?
O1' Li4 N8 105.6(2) . . ?
N9 Li4 N8 105.6(2) . . ?
N4 Li4 N8 127.5(2) . . ?
O1' Li4 N7 106.6(2) . . ?
N9 Li4 N7 106.6(2) . . ?
N4 Li4 N7 133.6(2) . . ?
N8 Li4 N7 83.06(19) . . ?
O1' Li4 Li3 51.50(16) . . ?
N9 Li4 Li3 51.50(16) . . ?
N4 Li4 Li3 46.49(15) . . ?
N8 Li4 Li3 129.9(2) . . ?
N7 Li4 Li3 141.5(2) . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_aw1611
_database_code_depnum_ccdc_archive 'CCDC 1540280'
_audit_update_record             
;
2017-03-26 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H88 Cu2 Li4 N6 O4'
_chemical_formula_sum            'C46 H88 Cu2 Li4 N6 O4'
_chemical_formula_weight         944.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.4118(4)
_cell_length_b                   11.5807(5)
_cell_length_c                   13.5645(6)
_cell_angle_alpha                98.376(2)
_cell_angle_beta                 95.058(2)
_cell_angle_gamma                94.955(2)
_cell_volume                     1295.58(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      3.311
_cell_measurement_theta_max      66.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.344
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.599542
_exptl_absorpt_correction_T_max  0.752819
_exptl_absorpt_process_details   
;
Multi-scan from symmetry-related measurements 'TWINABS (Bruker, 2016)
;
_exptl_special_details           
;
The crystal was twinned (twofold roation about c*). The program 
cell_now wasused to determine two orientation matrices; 
both components were integrated. For refinement, only refelctions 
for the larger domain and overlaps were included. 
;
_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            4430
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.311
_diffrn_reflns_theta_max         66.793
_diffrn_reflns_theta_full        66.793
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4430
_reflns_number_gt                4183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 (Sheldrick, 2106)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+0.6445P] 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         4430
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.17305(3) 0.51038(3) 0.76772(2) 0.01943(11) Uani 1 1 d . . . . .
O1 O 0.4685(3) 0.84914(16) 0.71439(14) 0.0449(5) Uani 1 1 d . . . . .
N1 N 0.1629(2) 0.35735(15) 0.69080(12) 0.0182(4) Uani 1 1 d . . . . .
O2 O 0.6638(2) 0.63747(17) 0.53591(14) 0.0452(5) Uani 1 1 d . . . . .
N2 N 0.2053(2) 0.67077(15) 0.83151(12) 0.0199(4) Uani 1 1 d . . . . .
N3 N 0.4432(3) 0.58529(19) 0.62475(16) 0.0374(5) Uani 1 1 d . . . . .
C1 C 0.2592(3) 0.2744(2) 0.73853(17) 0.0250(5) Uani 1 1 d . . . . .
C2 C 0.4351(3) 0.3267(2) 0.7513(2) 0.0408(6) Uani 1 1 d . . . . .
H2A H 0.470788 0.333743 0.685420 0.061 Uiso 1 1 calc R U . . .
H2B H 0.501655 0.275296 0.784381 0.061 Uiso 1 1 calc R U . . .
H2C H 0.445099 0.404481 0.792344 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2150(3) 0.2546(2) 0.84332(18) 0.0370(6) Uani 1 1 d . . . . .
H3A H 0.105848 0.215368 0.837499 0.055 Uiso 1 1 calc R U . . .
H3B H 0.220770 0.330314 0.887082 0.055 Uiso 1 1 calc R U . . .
H3C H 0.290443 0.205355 0.871865 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2513(3) 0.1549(2) 0.6712(2) 0.0342(6) Uani 1 1 d . . . . .
H4A H 0.310896 0.164243 0.612604 0.041 Uiso 1 1 calc R U . . .
H4B H 0.305229 0.099806 0.708974 0.041 Uiso 1 1 calc R U . . .
C5 C 0.0815(3) 0.1020(2) 0.6342(2) 0.0348(6) Uani 1 1 d . . . . .
H5A H 0.023028 0.084896 0.691509 0.042 Uiso 1 1 calc R U . . .
H5B H 0.083418 0.027723 0.588053 0.042 Uiso 1 1 calc R U . . .
C6 C -0.0020(3) 0.1898(2) 0.58006(18) 0.0308(5) Uani 1 1 d . . . . .
H6A H -0.114245 0.157405 0.557640 0.037 Uiso 1 1 calc R U . . .
H6B H 0.052305 0.200670 0.519727 0.037 Uiso 1 1 calc R U . . .
C7 C -0.0017(3) 0.30944(19) 0.64574(16) 0.0219(4) Uani 1 1 d . . . . .
C8 C -0.1251(3) 0.3013(2) 0.7224(2) 0.0336(6) Uani 1 1 d . . . . .
H8A H -0.122585 0.377400 0.765138 0.050 Uiso 1 1 calc R U . . .
H8B H -0.098653 0.241603 0.763808 0.050 Uiso 1 1 calc R U . . .
H8C H -0.232544 0.279542 0.686921 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0594(3) 0.3943(2) 0.57730(19) 0.0333(6) Uani 1 1 d . . . . .
H9A H -0.065692 0.471053 0.617285 0.050 Uiso 1 1 calc R U . . .
H9B H -0.165777 0.363795 0.543544 0.050 Uiso 1 1 calc R U . . .
H9C H 0.016105 0.402386 0.527124 0.050 Uiso 1 1 calc R U . . .
C10 C 0.0652(3) 0.7381(2) 0.81415(17) 0.0277(5) Uani 1 1 d . . . . .
C11 C -0.0940(3) 0.6811(3) 0.8424(2) 0.0461(7) Uani 1 1 d . . . . .
H11A H -0.089744 0.686920 0.915423 0.069 Uiso 1 1 calc R U . . .
H11B H -0.109894 0.598301 0.811927 0.069 Uiso 1 1 calc R U . . .
H11C H -0.183182 0.721843 0.817833 0.069 Uiso 1 1 calc R U . . .
C12 C 0.0426(3) 0.7422(2) 0.70136(19) 0.0382(6) Uani 1 1 d . . . . .
H12A H 0.139174 0.782265 0.681222 0.057 Uiso 1 1 calc R U . . .
H12B H -0.049879 0.784899 0.686178 0.057 Uiso 1 1 calc R U . . .
H12C H 0.024198 0.662078 0.664595 0.057 Uiso 1 1 calc R U . . .
C13 C 0.0975(3) 0.8655(2) 0.8681(2) 0.0395(6) Uani 1 1 d . . . . .
H13A H 0.179852 0.907838 0.835047 0.047 Uiso 1 1 calc R U . . .
H13B H -0.002099 0.904573 0.861122 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1547(4) 0.8745(3) 0.9792(2) 0.0455(7) Uani 1 1 d . . . . .
H14A H 0.178496 0.957848 1.009905 0.055 Uiso 1 1 calc R U . . .
H14B H 0.070295 0.837860 1.014488 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3051(3) 0.8114(2) 0.98810(18) 0.0358(6) Uani 1 1 d . . . . .
H15A H 0.341278 0.814015 1.059920 0.043 Uiso 1 1 calc R U . . .
H15B H 0.391089 0.853499 0.957802 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2805(3) 0.6827(2) 0.93700(15) 0.0259(5) Uani 1 1 d . . . . .
C17 C 0.1886(4) 0.6090(3) 1.00319(19) 0.0445(7) Uani 1 1 d . . . . .
H17A H 0.171634 0.527009 0.970724 0.067 Uiso 1 1 calc R U . . .
H17B H 0.084651 0.638956 1.012578 0.067 Uiso 1 1 calc R U . . .
H17C H 0.251015 0.614200 1.068480 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4457(3) 0.6395(2) 0.93174(19) 0.0365(6) Uani 1 1 d . . . . .
H18A H 0.434344 0.556671 0.901569 0.055 Uiso 1 1 calc R U . . .
H18B H 0.501089 0.648371 0.999467 0.055 Uiso 1 1 calc R U . . .
H18C H 0.508138 0.685765 0.890792 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5656(3) 0.9314(2) 0.7879(2) 0.0427(7) Uani 1 1 d . . . . .
H20A H 0.625944 0.890155 0.835717 0.051 Uiso 1 1 calc R U . . .
H20B H 0.498036 0.984242 0.825674 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6786(4) 1.0000(3) 0.7342(3) 0.0589(9) Uani 1 1 d . . . . .
H21A H 0.670991 1.085095 0.752437 0.071 Uiso 1 1 calc R U . . .
H21B H 0.790403 0.983780 0.751668 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6304(5) 0.9620(4) 0.6263(3) 0.0736(12) Uani 1 1 d . . . . .
H22A H 0.712170 0.916098 0.595405 0.088 Uiso 1 1 calc R U . . .
H22B H 0.618139 1.030824 0.591816 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4748(4) 0.8883(2) 0.6185(2) 0.0411(6) Uani 1 1 d . . . . .
H23A H 0.384173 0.934666 0.604633 0.049 Uiso 1 1 calc R U . . .
H23B H 0.469969 0.820533 0.564257 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5520(3) 0.6096(2) 0.58079(17) 0.0304(5) Uani 1 1 d . . . . .
LI1 Li 0.3637(5) 0.6983(4) 0.7330(3) 0.0338(9) Uani 1 1 d . . . . .
LI2 Li 0.2964(5) 0.4323(4) 0.5966(3) 0.0331(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU1 N1 1.9120(17) . ?
CU1 N2 1.9173(17) . ?
CU1 LI2 2.693(4) . ?
CU1 LI1 2.712(4) . ?
O1 C20 1.419(3) . ?
O1 C23 1.441(3) . ?
O1 LI1 1.949(4) . ?
N1 C7 1.489(3) . ?
N1 C1 1.490(3) . ?
N1 LI2 2.013(4) . ?
O2 C19 1.210(3) . ?
O2 LI2 1.931(4) 2_666 ?
N2 C10 1.489(3) . ?
N2 C16 1.495(3) . ?
N2 LI1 2.006(4) . ?
N3 C19 1.172(3) . ?
N3 LI1 2.020(5) . ?
N3 LI2 2.037(5) . ?
C1 C2 1.535(3) . ?
C1 C4 1.537(3) . ?
C1 C3 1.544(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 1.516(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.534(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.527(3) . ?
C7 C8 1.539(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 1.533(3) . ?
C10 C13 1.539(3) . ?
C10 C11 1.545(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 1.528(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.519(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.538(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.521(3) . ?
C16 C17 1.537(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 . ?
C20 C21 1.492(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.475(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.487(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
LI1 LI2 3.329(6) . ?
LI2 O2 1.931(4) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 CU1 N2 171.47(7) . . ?
N1 CU1 LI2 48.26(10) . . ?
N2 CU1 LI2 123.27(10) . . ?
N1 CU1 LI1 123.84(10) . . ?
N2 CU1 LI1 47.64(10) . . ?
LI2 CU1 LI1 76.04(12) . . ?
C20 O1 C23 108.68(19) . . ?
C20 O1 LI1 126.8(2) . . ?
C23 O1 LI1 124.1(2) . . ?
C7 N1 C1 115.96(16) . . ?
C7 N1 CU1 113.80(13) . . ?
C1 N1 CU1 114.34(13) . . ?
C7 N1 LI2 114.00(18) . . ?
C1 N1 LI2 108.50(18) . . ?
CU1 N1 LI2 86.61(14) . . ?
C19 O2 LI2 126.4(2) . 2_666 ?
C10 N2 C16 116.70(17) . . ?
C10 N2 CU1 113.89(13) . . ?
C16 N2 CU1 112.01(14) . . ?
C10 N2 LI1 109.84(19) . . ?
C16 N2 LI1 113.41(19) . . ?
CU1 N2 LI1 87.43(14) . . ?
C19 N3 LI1 123.5(2) . . ?
C19 N3 LI2 126.0(2) . . ?
LI1 N3 LI2 110.28(18) . . ?
N1 C1 C2 107.31(19) . . ?
N1 C1 C4 111.71(18) . . ?
C2 C1 C4 106.74(19) . . ?
N1 C1 C3 114.82(18) . . ?
C2 C1 C3 107.0(2) . . ?
C4 C1 C3 108.8(2) . . ?
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 113.4(2) . . ?
C5 C4 H4A 108.9 . . ?
C1 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C1 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 108.2(2) . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 C7 112.89(19) . . ?
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 106.92(17) . . ?
N1 C7 C6 111.73(18) . . ?
C9 C7 C6 107.12(18) . . ?
N1 C7 C8 114.20(18) . . ?
C9 C7 C8 106.6(2) . . ?
C6 C7 C8 109.82(19) . . ?
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 106.57(19) . . ?
N2 C10 C13 111.46(19) . . ?
C12 C10 C13 107.4(2) . . ?
N2 C10 C11 114.2(2) . . ?
C12 C10 C11 107.0(2) . . ?
C13 C10 C11 109.9(2) . . ?
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 113.1(2) . . ?
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 108.0(2) . . ?
C15 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C14 C15 C16 113.4(2) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N2 C16 C18 106.69(18) . . ?
N2 C16 C17 114.17(19) . . ?
C18 C16 C17 107.5(2) . . ?
N2 C16 C15 111.83(19) . . ?
C18 C16 C15 107.28(19) . . ?
C17 C16 C15 109.05(19) . . ?
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 . . ?
O1 C20 C21 107.2(2) . . ?
O1 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
O1 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C22 C21 C20 106.2(3) . . ?
C22 C21 H21A 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C23 106.4(3) . . ?
C21 C22 H22A 110.4 . . ?
C23 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
O1 C23 C22 105.3(3) . . ?
O1 C23 H23A 110.7 . . ?
C22 C23 H23A 110.7 . . ?
O1 C23 H23B 110.7 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
N3 C19 O2 178.5(3) . . ?
O1 LI1 N2 126.6(2) . . ?
O1 LI1 N3 102.8(2) . . ?
N2 LI1 N3 130.5(2) . . ?
O1 LI1 CU1 169.7(2) . . ?
N2 LI1 CU1 44.93(9) . . ?
N3 LI1 CU1 85.64(15) . . ?
O1 LI1 LI2 135.2(2) . . ?
N2 LI1 LI2 96.39(16) . . ?
N3 LI1 LI2 35.03(11) . . ?
CU1 LI1 LI2 51.73(10) . . ?
O2 LI2 N1 126.6(2) 2_666 . ?
O2 LI2 N3 104.35(19) 2_666 . ?
N1 LI2 N3 128.5(2) . . ?
O2 LI2 CU1 167.3(2) 2_666 . ?
N1 LI2 CU1 45.13(9) . . ?
N3 LI2 CU1 85.80(15) . . ?
O2 LI2 LI1 135.89(19) 2_666 . ?
N1 LI2 LI1 97.07(16) . . ?
N3 LI2 LI1 34.69(11) . . ?
CU1 LI2 LI1 52.24(10) . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_aw1607
_database_code_depnum_ccdc_archive 'CCDC 1540285'
_audit_update_record             
;
2017-03-26 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H60 Br Li3 N6'
_chemical_formula_sum            'C24 H60 Br Li3 N6'
_chemical_formula_weight         533.51

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'
Br Br -0.6763 1.2805 '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                   17.7718(4)
_cell_length_b                   12.1985(3)
_cell_length_c                   17.2945(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.2370(10)
_cell_angle_gamma                90
_cell_volume                     3303.09(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8970
_cell_measurement_theta_min      2.822
_cell_measurement_theta_max      66.65

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.823
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 'SADABS (Bruker, 2014)' 
;
_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            26193
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.822
_diffrn_reflns_theta_max         66.687
_diffrn_reflns_theta_full        66.687
_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             5811
_reflns_number_gt                4179
_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 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+1.9687P] 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         5811
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Br1 Br 0.31178(2) 0.67005(3) 0.70683(2) 0.03839(10) Uani 1 1 d . . . . .
N1 N 0.16173(13) 0.58575(19) 0.78113(14) 0.0268(5) Uani 1 1 d . . . . .
N2 N 0.27894(13) 0.37288(19) 0.70945(15) 0.0302(5) Uani 1 1 d . . . . .
N3 N 0.08659(14) 0.7901(2) 0.58228(14) 0.0327(6) Uani 1 1 d . . . . .
N4 N 0.18581(13) 0.88981(19) 0.76132(15) 0.0303(5) Uani 1 1 d . . . . .
N5 N 0.50687(13) 0.4946(2) 0.80626(14) 0.0327(6) Uani 1 1 d . . . . .
N6 N 0.42638(14) 0.4856(2) 0.61019(14) 0.0338(6) Uani 1 1 d . . . . .
C1 C 0.19641(18) 0.6105(3) 0.87497(17) 0.0340(7) Uani 1 1 d . . . . .
H1A H 0.1621 0.6718 0.8808 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1941(2) 0.5144(3) 0.9309(2) 0.0507(9) Uani 1 1 d . . . . .
H2A H 0.2183 0.5377 0.9923 0.076 Uiso 1 1 calc R U . . .
H2B H 0.1349 0.4907 0.9097 0.076 Uiso 1 1 calc R U . . .
H2C H 0.2278 0.4533 0.9265 0.076 Uiso 1 1 calc R U . . .
C3 C 0.28831(18) 0.6491(3) 0.91254(19) 0.0443(8) Uani 1 1 d . . . . .
H3A H 0.3110 0.6654 0.9751 0.066 Uiso 1 1 calc R U . . .
H3B H 0.3228 0.5913 0.9052 0.066 Uiso 1 1 calc R U . . .
H3C H 0.2904 0.7153 0.8816 0.066 Uiso 1 1 calc R U . . .
C4 C 0.07294(16) 0.5483(2) 0.74169(18) 0.0311(7) Uani 1 1 d . . . . .
H4A H 0.0704 0.4844 0.7766 0.037 Uiso 1 1 calc R U . . .
C5 C 0.01120(18) 0.6362(3) 0.7418(2) 0.0436(8) Uani 1 1 d . . . . .
H5A H -0.0469 0.6064 0.7147 0.065 Uiso 1 1 calc R U . . .
H5B H 0.0281 0.6581 0.8023 0.065 Uiso 1 1 calc R U . . .
H5C H 0.0130 0.7002 0.7084 0.065 Uiso 1 1 calc R U . . .
C6 C 0.04595(17) 0.5090(3) 0.64921(18) 0.0380(7) Uani 1 1 d . . . . .
H6A H -0.0134 0.4837 0.6223 0.057 Uiso 1 1 calc R U . . .
H6B H 0.0509 0.5693 0.6145 0.057 Uiso 1 1 calc R U . . .
H6C H 0.0829 0.4483 0.6510 0.057 Uiso 1 1 calc R U . . .
C7 C 0.29493(19) 0.2916(3) 0.7778(2) 0.0404(8) Uani 1 1 d . . . . .
H7A H 0.3186 0.2242 0.7644 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3615(2) 0.3357(3) 0.8659(2) 0.0575(10) Uani 1 1 d . . . . .
H8A H 0.3723 0.2814 0.9117 0.086 Uiso 1 1 calc R U . . .
H8B H 0.4146 0.3505 0.8636 0.086 Uiso 1 1 calc R U . . .
H8C H 0.3406 0.4038 0.8792 0.086 Uiso 1 1 calc R U . . .
C9 C 0.2151(2) 0.2588(3) 0.7853(2) 0.0526(9) Uani 1 1 d . . . . .
H9A H 0.2307 0.2045 0.8322 0.079 Uiso 1 1 calc R U . . .
H9B H 0.1911 0.3238 0.7989 0.079 Uiso 1 1 calc R U . . .
H9C H 0.1725 0.2273 0.7295 0.079 Uiso 1 1 calc R U . . .
C10 C 0.21844(16) 0.3318(2) 0.62222(19) 0.0345(7) Uani 1 1 d . . . . .
H10A H 0.1640 0.3133 0.6230 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2485(2) 0.2288(3) 0.5937(2) 0.0530(9) Uani 1 1 d . . . . .
H11A H 0.2048 0.2066 0.5350 0.079 Uiso 1 1 calc R U . . .
H11B H 0.3019 0.2447 0.5924 0.079 Uiso 1 1 calc R U . . .
H11C H 0.2579 0.1693 0.6354 0.079 Uiso 1 1 calc R U . . .
C12 C 0.19918(18) 0.4222(3) 0.55481(19) 0.0421(8) Uani 1 1 d . . . . .
H12A H 0.1587 0.3950 0.4964 0.063 Uiso 1 1 calc R U . . .
H12B H 0.1742 0.4852 0.5696 0.063 Uiso 1 1 calc R U . . .
H12C H 0.2522 0.4447 0.5550 0.063 Uiso 1 1 calc R U . . .
C13 C -0.00628(19) 0.7956(3) 0.5488(2) 0.0526(9) Uani 1 1 d . . . . .
H13A H -0.0185 0.8292 0.5931 0.079 Uiso 1 1 calc R U . . .
H13B H -0.0321 0.8398 0.4951 0.079 Uiso 1 1 calc R U . . .
H13C H -0.0302 0.7213 0.5358 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1031(2) 0.7394(3) 0.5146(2) 0.0543(9) Uani 1 1 d . . . . .
H14A H 0.1649 0.7351 0.5359 0.081 Uiso 1 1 calc R U . . .
H14B H 0.0787 0.6655 0.5018 0.081 Uiso 1 1 calc R U . . .
H14C H 0.0768 0.7839 0.4611 0.081 Uiso 1 1 calc R U . . .
C15 C 0.12276(19) 0.9018(3) 0.60053(19) 0.0395(8) Uani 1 1 d . . . . .
H15A H 0.0879 0.9496 0.5498 0.047 Uiso 1 1 calc R U . . .
H15B H 0.1814 0.8996 0.6077 0.047 Uiso 1 1 calc R U . . .
C16 C 0.12537(19) 0.9500(2) 0.68210(19) 0.0398(8) Uani 1 1 d . . . . .
H16A H 0.1428 1.0279 0.6875 0.048 Uiso 1 1 calc R U . . .
H16B H 0.0676 0.9470 0.6771 0.048 Uiso 1 1 calc R U . . .
C17 C 0.16441(19) 0.9076(3) 0.8325(2) 0.0430(8) Uani 1 1 d . . . . .
H17A H 0.1060 0.8822 0.8140 0.065 Uiso 1 1 calc R U . . .
H17B H 0.2043 0.8666 0.8846 0.065 Uiso 1 1 calc R U . . .
H17C H 0.1686 0.9859 0.8465 0.065 Uiso 1 1 calc R U . . .
C18 C 0.27309(17) 0.9280(3) 0.7896(2) 0.0420(8) Uani 1 1 d . . . . .
H18A H 0.2878 0.9163 0.7423 0.063 Uiso 1 1 calc R U . . .
H18B H 0.2771 1.0063 0.8037 0.063 Uiso 1 1 calc R U . . .
H18C H 0.3128 0.8870 0.8417 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5200(2) 0.5611(3) 0.8820(2) 0.0542(9) Uani 1 1 d . . . . .
H19A H 0.4869 0.6290 0.8616 0.081 Uiso 1 1 calc R U . . .
H19B H 0.5012 0.5200 0.9184 0.081 Uiso 1 1 calc R U . . .
H19C H 0.5808 0.5790 0.9166 0.081 Uiso 1 1 calc R U . . .
C20 C 0.5570(2) 0.3933(3) 0.8380(2) 0.0576(10) Uani 1 1 d . . . . .
H20A H 0.5487 0.3479 0.7878 0.086 Uiso 1 1 calc R U . . .
H20B H 0.6176 0.4117 0.8728 0.086 Uiso 1 1 calc R U . . .
H20C H 0.5380 0.3527 0.8746 0.086 Uiso 1 1 calc R U . . .
C21 C 0.53616(18) 0.5567(3) 0.75264(19) 0.0418(8) Uani 1 1 d . . . . .
H21A H 0.5984 0.5694 0.7873 0.050 Uiso 1 1 calc R U . . .
H21B H 0.5076 0.6292 0.7383 0.050 Uiso 1 1 calc R U . . .
C22 C 0.51800(17) 0.4990(3) 0.66882(19) 0.0441(8) Uani 1 1 d . . . . .
H22A H 0.5434 0.5415 0.6382 0.053 Uiso 1 1 calc R U . . .
H22B H 0.5455 0.4259 0.6830 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4127(2) 0.3957(3) 0.5486(2) 0.0605(10) Uani 1 1 d . . . . .
H23A H 0.3514 0.3867 0.5094 0.091 Uiso 1 1 calc R U . . .
H23B H 0.4416 0.4126 0.5139 0.091 Uiso 1 1 calc R U . . .
H23C H 0.4360 0.3276 0.5815 0.091 Uiso 1 1 calc R U . . .
C24 C 0.39147(19) 0.5868(3) 0.5595(2) 0.0470(9) Uani 1 1 d . . . . .
H24A H 0.3302 0.5775 0.5204 0.070 Uiso 1 1 calc R U . . .
H24B H 0.4005 0.6478 0.5998 0.070 Uiso 1 1 calc R U . . .
H24C H 0.4205 0.6024 0.5247 0.070 Uiso 1 1 calc R U . . .
Li1 Li 0.2363(3) 0.5100(4) 0.7421(3) 0.0357(12) Uani 1 1 d . . . . .
Li2 Li 0.1715(3) 0.7204(4) 0.7167(3) 0.0292(10) Uani 1 1 d . . . . .
Li3 Li 0.3725(3) 0.4659(4) 0.7086(3) 0.0307(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Li1 2.601(5) . ?
Br1 Li2 2.650(4) . ?
Br1 Li3 2.708(5) . ?
N1 C4 1.465(3) . ?
N1 C1 1.469(3) . ?
N1 Li1 1.977(5) . ?
N1 Li2 2.038(5) . ?
N2 C7 1.464(4) . ?
N2 C10 1.466(3) . ?
N2 Li3 2.019(5) . ?
N2 Li1 2.024(5) . ?
N3 C13 1.469(4) . ?
N3 C14 1.470(4) . ?
N3 C15 1.475(4) . ?
N3 Li2 2.255(5) . ?
N4 C18 1.464(3) . ?
N4 C17 1.466(3) . ?
N4 C16 1.476(4) . ?
N4 Li2 2.179(5) . ?
N5 C19 1.463(4) . ?
N5 C20 1.469(4) . ?
N5 C21 1.471(4) . ?
N5 Li3 2.205(5) . ?
N6 C22 1.464(3) . ?
N6 C23 1.466(4) . ?
N6 C24 1.470(4) . ?
N6 Li3 2.326(5) . ?
C1 C3 1.519(4) . ?
C1 C2 1.533(4) . ?
C1 H1A 1.0000 . ?
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 C6 1.514(4) . ?
C4 C5 1.534(4) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.518(4) . ?
C7 C9 1.537(4) . ?
C7 H7A 1.0000 . ?
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 1.521(4) . ?
C10 C11 1.536(4) . ?
C10 H10A 1.0000 . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.509(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.503(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Li1 Li2 2.761(7) . ?
Li1 Li3 2.796(6) . ?

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
Li1 Br1 Li2 63.45(15) . . ?
Li1 Br1 Li3 63.53(14) . . ?
Li2 Br1 Li3 126.46(14) . . ?
C4 N1 C1 112.0(2) . . ?
C4 N1 Li1 116.3(2) . . ?
C1 N1 Li1 118.3(2) . . ?
C4 N1 Li2 110.4(2) . . ?
C1 N1 Li2 109.8(2) . . ?
Li1 N1 Li2 86.9(2) . . ?
C7 N2 C10 111.5(2) . . ?
C7 N2 Li3 122.7(2) . . ?
C10 N2 Li3 113.0(2) . . ?
C7 N2 Li1 106.8(2) . . ?
C10 N2 Li1 112.4(2) . . ?
Li3 N2 Li1 87.5(2) . . ?
C13 N3 C14 108.4(2) . . ?
C13 N3 C15 109.7(2) . . ?
C14 N3 C15 109.1(2) . . ?
C13 N3 Li2 120.2(2) . . ?
C14 N3 Li2 111.9(2) . . ?
C15 N3 Li2 96.7(2) . . ?
C18 N4 C17 109.1(2) . . ?
C18 N4 C16 110.0(2) . . ?
C17 N4 C16 110.0(2) . . ?
C18 N4 Li2 110.3(2) . . ?
C17 N4 Li2 113.9(2) . . ?
C16 N4 Li2 103.4(2) . . ?
C19 N5 C20 108.7(3) . . ?
C19 N5 C21 108.9(2) . . ?
C20 N5 C21 109.7(2) . . ?
C19 N5 Li3 115.5(2) . . ?
C20 N5 Li3 113.5(2) . . ?
C21 N5 Li3 100.2(2) . . ?
C22 N6 C23 109.5(2) . . ?
C22 N6 C24 109.6(2) . . ?
C23 N6 C24 108.5(2) . . ?
C22 N6 Li3 102.27(19) . . ?
C23 N6 Li3 118.0(2) . . ?
C24 N6 Li3 108.6(2) . . ?
N1 C1 C3 109.9(2) . . ?
N1 C1 C2 114.7(2) . . ?
C3 C1 C2 108.1(2) . . ?
N1 C1 H1A 108.0 . . ?
C3 C1 H1A 108.0 . . ?
C2 C1 H1A 108.0 . . ?
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 . . ?
N1 C4 C6 108.9(2) . . ?
N1 C4 C5 113.3(2) . . ?
C6 C4 C5 110.7(2) . . ?
N1 C4 H4A 107.9 . . ?
C6 C4 H4A 107.9 . . ?
C5 C4 H4A 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 109.4(3) . . ?
N2 C7 C9 114.2(3) . . ?
C8 C7 C9 108.7(3) . . ?
N2 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
C9 C7 H7A 108.1 . . ?
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 109.3(2) . . ?
N2 C10 C11 114.4(2) . . ?
C12 C10 C11 109.5(2) . . ?
N2 C10 H10A 107.8 . . ?
C12 C10 H10A 107.8 . . ?
C11 C10 H10A 107.8 . . ?
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 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 112.2(2) . . ?
N3 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N4 C16 C15 111.2(2) . . ?
N4 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 112.8(3) . . ?
N5 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N5 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N6 C22 C21 112.4(2) . . ?
N6 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
N6 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 Li1 N2 151.8(3) . . ?
N1 Li1 Br1 103.4(2) . . ?
N2 Li1 Br1 104.56(19) . . ?
N1 Li1 Li2 47.47(15) . . ?
N2 Li1 Li2 155.0(3) . . ?
Br1 Li1 Li2 59.14(14) . . ?
N1 Li1 Li3 161.1(3) . . ?
N2 Li1 Li3 46.17(15) . . ?
Br1 Li1 Li3 60.11(14) . . ?
Li2 Li1 Li3 118.8(2) . . ?
N1 Li2 N4 126.6(2) . . ?
N1 Li2 N3 132.8(2) . . ?
N4 Li2 N3 85.20(19) . . ?
N1 Li2 Br1 100.07(19) . . ?
N4 Li2 Br1 106.68(18) . . ?
N3 Li2 Br1 102.26(17) . . ?
N1 Li2 Li1 45.63(15) . . ?
N4 Li2 Li1 148.8(2) . . ?
N3 Li2 Li1 122.7(2) . . ?
Br1 Li2 Li1 57.41(13) . . ?
N2 Li3 N5 132.9(2) . . ?
N2 Li3 N6 133.5(2) . . ?
N5 Li3 N6 82.69(17) . . ?
N2 Li3 Br1 101.05(18) . . ?
N5 Li3 Br1 98.30(18) . . ?
N6 Li3 Br1 101.35(18) . . ?
N2 Li3 Li1 46.32(15) . . ?
N5 Li3 Li1 122.7(2) . . ?
N6 Li3 Li1 145.9(2) . . ?
Br1 Li3 Li1 56.36(14) . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_aw1604
_database_code_depnum_ccdc_archive 'CCDC 1540284'
_audit_update_record             
;
2017-03-26 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H60 Br Cu0.09 Li2.91 N6'
_chemical_formula_sum            'C24 H60 Br Cu0.09 Li2.91 N6'
_chemical_formula_weight         538.60

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'
Br Br -0.6763 1.2805 '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                   17.7591(8)
_cell_length_b                   12.2389(6)
_cell_length_c                   17.2889(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.227(2)
_cell_angle_gamma                90
_cell_volume                     3310.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7628
_cell_measurement_theta_min      4.587
_cell_measurement_theta_max      66.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_F_000             1169
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.878
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 'SADABS (Bruker, 2014)' 
;
_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            25251
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.824
_diffrn_reflns_theta_max         66.842
_diffrn_reflns_theta_full        66.842
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5837
_reflns_number_gt                3931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+10.3937P] 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         5837
_refine_ls_number_parameters     317
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2202(7) 0.5122(11) 0.7509(8) 0.022(3) Uani 0.094(3) 1 d . U P A 1
Li1 Li 0.2377(9) 0.4919(13) 0.7430(10) 0.023(4) Uani 0.906(3) 1 d . U P A 2
N1 N 0.1610(3) 0.4148(3) 0.7813(3) 0.0218(10) Uani 1 1 d . . . . .
N2 N 0.2791(3) 0.6270(3) 0.7102(3) 0.0262(10) Uani 1 1 d . . . . .
N4 N 0.0865(3) 0.2102(3) 0.5818(3) 0.0268(11) Uani 1 1 d . . . . .
N5 N 0.5066(3) 0.5049(4) 0.8066(3) 0.0290(11) Uani 1 1 d . . . . .
N3 N 0.1858(3) 0.1118(3) 0.7613(3) 0.0263(11) Uani 1 1 d . . . . .
N6 N 0.4261(3) 0.5143(4) 0.6100(3) 0.0312(11) Uani 1 1 d . . . . .
C4 C 0.0718(3) 0.4517(4) 0.7414(4) 0.0278(13) Uani 1 1 d . . . . .
H4A H 0.0688 0.5152 0.7763 0.033 Uiso 1 1 calc R U . . .
Br1 Br 0.31212(4) 0.32918(5) 0.70674(5) 0.03773(19) Uani 1 1 d . . . . .
C15 C 0.1256(4) 0.0519(4) 0.6820(4) 0.0349(15) Uani 1 1 d . . . . .
H15A H 0.0677 0.0549 0.6767 0.042 Uiso 1 1 calc R U . . .
H15B H 0.1431 -0.0258 0.6876 0.042 Uiso 1 1 calc R U . . .
C6 C 0.0443(3) 0.4910(5) 0.6488(4) 0.0336(14) Uani 1 1 d . . . . .
H6A H -0.0152 0.5157 0.6220 0.050 Uiso 1 1 calc R U . . .
H6B H 0.0810 0.5518 0.6504 0.050 Uiso 1 1 calc R U . . .
H6C H 0.0495 0.4310 0.6140 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5176(4) 0.5008(5) 0.6690(4) 0.0405(16) Uani 1 1 d . . . . .
H22A H 0.5451 0.5736 0.6833 0.049 Uiso 1 1 calc R U . . .
H22B H 0.5432 0.4585 0.6385 0.049 Uiso 1 1 calc R U . . .
C1 C 0.1955(4) 0.3907(5) 0.8742(3) 0.0307(13) Uani 1 1 d . . . . .
H1A H 0.1613 0.3294 0.8801 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5357(4) 0.4436(5) 0.7525(4) 0.0382(15) Uani 1 1 d . . . . .
H21A H 0.5073 0.3713 0.7382 0.046 Uiso 1 1 calc R U . . .
H21B H 0.5981 0.4310 0.7871 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2957(4) 0.7081(4) 0.7784(4) 0.0357(15) Uani 1 1 d . . . . .
H7A H 0.3202 0.7745 0.7650 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1233(4) 0.0991(4) 0.6010(4) 0.0363(15) Uani 1 1 d . . . . .
H16A H 0.1821 0.1015 0.6085 0.044 Uiso 1 1 calc R U . . .
H16B H 0.0888 0.0508 0.5505 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2732(3) 0.0729(5) 0.7895(4) 0.0419(16) Uani 1 1 d . . . . .
H14A H 0.2879 0.0847 0.7422 0.063 Uiso 1 1 calc R U . . .
H14B H 0.3132 0.1133 0.8419 0.063 Uiso 1 1 calc R U . . .
H14C H 0.2768 -0.0052 0.8032 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2192(3) 0.6671(5) 0.6230(4) 0.0328(13) Uani 1 1 d . . . . .
H10A H 0.1647 0.6860 0.6238 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1644(4) 0.0936(5) 0.8328(4) 0.0390(15) Uani 1 1 d . . . . .
H13A H 0.1062 0.1193 0.8145 0.059 Uiso 1 1 calc R U . . .
H13B H 0.1682 0.0154 0.8464 0.059 Uiso 1 1 calc R U . . .
H13C H 0.2047 0.1340 0.8850 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5197(4) 0.4382(5) 0.8821(4) 0.0511(18) Uani 1 1 d . . . . .
H20A H 0.4867 0.3704 0.8616 0.077 Uiso 1 1 calc R U . . .
H20B H 0.5806 0.4207 0.9168 0.077 Uiso 1 1 calc R U . . .
H20C H 0.5006 0.4788 0.9186 0.077 Uiso 1 1 calc R U . . .
C5 C 0.0104(4) 0.3635(5) 0.7412(4) 0.0412(16) Uani 1 1 d . . . . .
H5A H -0.0479 0.3927 0.7139 0.062 Uiso 1 1 calc R U . . .
H5B H 0.0127 0.3000 0.7079 0.062 Uiso 1 1 calc R U . . .
H5C H 0.0273 0.3416 0.8017 0.062 Uiso 1 1 calc R U . . .
C18 C -0.0070(4) 0.2059(5) 0.5479(4) 0.0482(18) Uani 1 1 d . . . . .
H18A H -0.0196 0.1714 0.5917 0.072 Uiso 1 1 calc R U . . .
H18B H -0.0303 0.2802 0.5361 0.072 Uiso 1 1 calc R U . . .
H18C H -0.0332 0.1632 0.4935 0.072 Uiso 1 1 calc R U . . .
C24 C 0.3913(4) 0.4131(5) 0.5601(4) 0.0434(16) Uani 1 1 d . . . . .
H24A H 0.4001 0.3528 0.6008 0.065 Uiso 1 1 calc R U . . .
H24B H 0.3300 0.4222 0.5206 0.065 Uiso 1 1 calc R U . . .
H24C H 0.4205 0.3968 0.5255 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2878(4) 0.3522(5) 0.9123(4) 0.0407(16) Uani 1 1 d . . . . .
H3A H 0.3103 0.3363 0.9750 0.061 Uiso 1 1 calc R U . . .
H3B H 0.2901 0.2860 0.8816 0.061 Uiso 1 1 calc R U . . .
H3C H 0.3223 0.4097 0.9049 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1991(4) 0.5776(5) 0.5552(4) 0.0379(15) Uani 1 1 d . . . . .
H11A H 0.1589 0.6054 0.4970 0.057 Uiso 1 1 calc R U . . .
H11B H 0.2520 0.5545 0.5552 0.057 Uiso 1 1 calc R U . . .
H11C H 0.1737 0.5151 0.5698 0.057 Uiso 1 1 calc R U . . .
C9 C 0.2158(4) 0.7433(5) 0.7856(5) 0.0536(19) Uani 1 1 d . . . . .
H9A H 0.2321 0.7975 0.8325 0.080 Uiso 1 1 calc R U . . .
H9B H 0.1739 0.7754 0.7298 0.080 Uiso 1 1 calc R U . . .
H9C H 0.1908 0.6794 0.7990 0.080 Uiso 1 1 calc R U . . .
C2 C 0.1936(4) 0.4858(5) 0.9312(4) 0.0483(18) Uani 1 1 d . . . . .
H2A H 0.2181 0.4618 0.9925 0.072 Uiso 1 1 calc R U . . .
H2B H 0.2272 0.5470 0.9271 0.072 Uiso 1 1 calc R U . . .
H2C H 0.1344 0.5093 0.9105 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1034(5) 0.2622(5) 0.5150(4) 0.0513(19) Uani 1 1 d . . . . .
H17A H 0.0788 0.3358 0.5027 0.077 Uiso 1 1 calc R U . . .
H17B H 0.1652 0.2669 0.5366 0.077 Uiso 1 1 calc R U . . .
H17C H 0.0774 0.2186 0.4610 0.077 Uiso 1 1 calc R U . . .
C12 C 0.2494(4) 0.7698(5) 0.5945(5) 0.0509(18) Uani 1 1 d . . . . .
H12A H 0.2060 0.7916 0.5356 0.076 Uiso 1 1 calc R U . . .
H12B H 0.2584 0.8292 0.6360 0.076 Uiso 1 1 calc R U . . .
H12C H 0.3032 0.7540 0.5938 0.076 Uiso 1 1 calc R U . . .
C8 C 0.3610(4) 0.6647(6) 0.8661(4) 0.0527(18) Uani 1 1 d . . . . .
H8A H 0.3719 0.7193 0.9116 0.079 Uiso 1 1 calc R U . . .
H8B H 0.3395 0.5975 0.8796 0.079 Uiso 1 1 calc R U . . .
H8C H 0.4143 0.6489 0.8643 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5560(4) 0.6062(6) 0.8377(4) 0.057(2) Uani 1 1 d . . . . .
H19A H 0.5473 0.6512 0.7872 0.086 Uiso 1 1 calc R U . . .
H19B H 0.5369 0.6467 0.8742 0.086 Uiso 1 1 calc R U . . .
H19C H 0.6168 0.5885 0.8725 0.086 Uiso 1 1 calc R U . . .
C23 C 0.4125(5) 0.6035(6) 0.5487(5) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.3512 0.6122 0.5093 0.093 Uiso 1 1 calc R U . . .
H23B H 0.4356 0.6714 0.5816 0.093 Uiso 1 1 calc R U . . .
H23C H 0.4417 0.5868 0.5141 0.093 Uiso 1 1 calc R U . . .
Li3 Li 0.3713(6) 0.5318(8) 0.7082(6) 0.031(2) Uani 1 1 d . . . . .
Li2 Li 0.1717(5) 0.2811(7) 0.7161(6) 0.024(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.823(13) . ?
Cu1 N2 2.064(13) . ?
Cu1 Li2 2.935(15) . ?
Cu1 Li3 3.109(14) . ?
Li1 N2 1.997(16) . ?
Li1 N1 2.009(16) . ?
Li1 Br1 2.624(14) . ?
Li1 Li3 2.751(17) . ?
Li1 Li2 2.781(18) . ?
N1 C1 1.454(6) . ?
N1 C4 1.469(6) . ?
N1 Li2 2.047(9) . ?
N2 C10 1.458(7) . ?
N2 C7 1.461(6) . ?
N2 Li3 2.022(10) . ?
N4 C17 1.469(7) . ?
N4 C16 1.477(6) . ?
N4 C18 1.478(7) . ?
N4 Li2 2.260(10) . ?
N5 C20 1.462(7) . ?
N5 C19 1.466(7) . ?
N5 C21 1.471(7) . ?
N5 Li3 2.215(11) . ?
N3 C14 1.469(6) . ?
N3 C13 1.470(6) . ?
N3 C15 1.474(7) . ?
N3 Li2 2.187(10) . ?
N6 C23 1.460(7) . ?
N6 C22 1.463(7) . ?
N6 C24 1.469(7) . ?
N6 Li3 2.333(10) . ?
C4 C6 1.515(7) . ?
C4 C5 1.533(7) . ?
C4 H4A 1.0000 . ?
Br1 Li2 2.640(8) . ?
Br1 Li3 2.688(9) . ?
C15 C16 1.497(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C22 C21 1.496(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C1 C3 1.523(7) . ?
C1 C2 1.535(7) . ?
C1 H1A 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C7 C8 1.504(8) . ?
C7 C9 1.542(8) . ?
C7 H7A 1.0000 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 C11 1.519(8) . ?
C10 C12 1.536(7) . ?
C10 H10A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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 N2 176.0(7) . . ?
N1 Cu1 Li2 43.6(3) . . ?
N2 Cu1 Li2 137.2(6) . . ?
N1 Cu1 Li3 143.0(6) . . ?
N2 Cu1 Li3 40.0(3) . . ?
Li2 Cu1 Li3 103.2(4) . . ?
N2 Li1 N1 151.6(8) . . ?
N2 Li1 Br1 105.4(6) . . ?
N1 Li1 Br1 102.6(6) . . ?
N2 Li1 Li3 47.2(4) . . ?
N1 Li1 Li3 160.7(8) . . ?
Br1 Li1 Li3 60.0(4) . . ?
N2 Li1 Li2 154.6(7) . . ?
N1 Li1 Li2 47.3(4) . . ?
Br1 Li1 Li2 58.4(4) . . ?
Li3 Li1 Li2 117.8(6) . . ?
C1 N1 C4 112.3(4) . . ?
C1 N1 Cu1 116.9(5) . . ?
C4 N1 Cu1 107.8(5) . . ?
C1 N1 Li1 117.6(6) . . ?
C4 N1 Li1 116.7(5) . . ?
C1 N1 Li2 110.2(4) . . ?
C4 N1 Li2 110.4(4) . . ?
Cu1 N1 Li2 98.5(5) . . ?
Li1 N1 Li2 86.5(5) . . ?
C10 N2 C7 112.0(4) . . ?
C10 N2 Li1 112.7(5) . . ?
C7 N2 Li1 107.1(5) . . ?
C10 N2 Li3 112.2(4) . . ?
C7 N2 Li3 123.3(5) . . ?
Li1 N2 Li3 86.4(5) . . ?
C10 N2 Cu1 110.0(5) . . ?
C7 N2 Cu1 97.4(5) . . ?
Li3 N2 Cu1 99.1(5) . . ?
C17 N4 C16 110.0(4) . . ?
C17 N4 C18 108.2(5) . . ?
C16 N4 C18 110.5(4) . . ?
C17 N4 Li2 110.8(4) . . ?
C16 N4 Li2 96.5(4) . . ?
C18 N4 Li2 120.1(4) . . ?
C20 N5 C19 109.2(5) . . ?
C20 N5 C21 109.1(4) . . ?
C19 N5 C21 109.6(5) . . ?
C20 N5 Li3 115.2(4) . . ?
C19 N5 Li3 113.6(4) . . ?
C21 N5 Li3 99.7(4) . . ?
C14 N3 C13 108.9(4) . . ?
C14 N3 C15 109.5(4) . . ?
C13 N3 C15 110.2(4) . . ?
C14 N3 Li2 110.4(4) . . ?
C13 N3 Li2 114.4(4) . . ?
C15 N3 Li2 103.2(4) . . ?
C23 N6 C22 109.8(5) . . ?
C23 N6 C24 109.0(5) . . ?
C22 N6 C24 109.5(5) . . ?
C23 N6 Li3 118.5(4) . . ?
C22 N6 Li3 102.1(4) . . ?
C24 N6 Li3 107.5(4) . . ?
N1 C4 C6 109.3(4) . . ?
N1 C4 C5 113.1(4) . . ?
C6 C4 C5 110.4(5) . . ?
N1 C4 H4A 108.0 . . ?
C6 C4 H4A 108.0 . . ?
C5 C4 H4A 108.0 . . ?
Li1 Br1 Li2 63.8(4) . . ?
Li1 Br1 Li3 62.4(4) . . ?
Li2 Br1 Li3 125.5(3) . . ?
N3 C15 C16 111.5(4) . . ?
N3 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N3 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C22 C21 112.8(5) . . ?
N6 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
N6 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N1 C1 C3 110.2(4) . . ?
N1 C1 C2 115.5(5) . . ?
C3 C1 C2 107.6(5) . . ?
N1 C1 H1A 107.7 . . ?
C3 C1 H1A 107.7 . . ?
C2 C1 H1A 107.7 . . ?
N5 C21 C22 113.2(5) . . ?
N5 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N5 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N2 C7 C8 109.8(5) . . ?
N2 C7 C9 114.4(5) . . ?
C8 C7 C9 108.5(5) . . ?
N2 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
C9 C7 H7A 108.0 . . ?
N4 C16 C15 112.3(4) . . ?
N4 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
N4 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C10 C11 110.1(5) . . ?
N2 C10 C12 114.3(5) . . ?
C11 C10 C12 109.4(5) . . ?
N2 C10 H10A 107.6 . . ?
C11 C10 H10A 107.6 . . ?
C12 C10 H10A 107.6 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 . . ?
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 . . ?
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 . . ?
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 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
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 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 Li3 N5 131.7(5) . . ?
N2 Li3 N6 133.2(5) . . ?
N5 Li3 N6 82.6(3) . . ?
N2 Li3 Br1 102.5(4) . . ?
N5 Li3 Br1 98.5(4) . . ?
N6 Li3 Br1 101.8(3) . . ?
N2 Li3 Li1 46.4(4) . . ?
N5 Li3 Li1 122.7(5) . . ?
N6 Li3 Li1 147.4(5) . . ?
Br1 Li3 Li1 57.7(4) . . ?
N2 Li3 Cu1 41.0(3) . . ?
N5 Li3 Cu1 123.4(4) . . ?
N6 Li3 Cu1 150.4(5) . . ?
Br1 Li3 Cu1 63.5(3) . . ?
N1 Li2 N3 125.8(4) . . ?
N1 Li2 N4 132.9(4) . . ?
N3 Li2 N4 84.9(3) . . ?
N1 Li2 Br1 101.1(4) . . ?
N3 Li2 Br1 106.4(3) . . ?
N4 Li2 Br1 102.4(3) . . ?
N1 Li2 Li1 46.2(4) . . ?
N3 Li2 Li1 148.4(5) . . ?
N4 Li2 Li1 123.5(5) . . ?
Br1 Li2 Li1 57.8(3) . . ?
N1 Li2 Cu1 37.9(3) . . ?
N3 Li2 Cu1 150.1(5) . . ?
N4 Li2 Cu1 124.7(4) . . ?
Br1 Li2 Cu1 66.6(3) . . ?

_refine_diff_density_max         0.510
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.079



