# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_mo_b0242_0m
_database_code_depnum_ccdc_archive 'CCDC 2021306'
loop_
_audit_author_name
_audit_author_address
'Lena Knauer'
;TU Dortmund
Germany
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27.717 H73.15 Cl0.283 Li6 N6 O'
_chemical_formula_sum            'C27.72 H73.15 Cl0.28 Li6 N6 O'
_chemical_formula_weight         558.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.719(2)
_cell_length_b                   9.9975(6)
_cell_length_c                   27.5561(14)
_cell_angle_alpha                90
_cell_angle_beta                 129.9150(10)
_cell_angle_gamma                90
_cell_volume                     7970.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.8151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1321 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.9047.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2498
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS PHOTON100 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5376
_reflns_number_total             7819
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00099(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+6.7502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1571
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All Li(H,H,H) groups, All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(Cl1)
3. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(H14C)=Sof(H14D)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C15A)=
 Sof(H15C)=Sof(H15D)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(H14A)=Sof(H14B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C26(H26A,H26B), C12(H12A,H12B), C25(H25A,H25B), C14(H14A,
 H14B), C14(H14C,H14D), C23(H23A,H23B), C22(H22A,H22B), C3(H3A,H3B), C1(H1A,
 H1B), C15(H15A,H15B), C15A(H15C,H15D)
4.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C10(H10A,H10B,H10C), C9(H9A,H9B,
 H9C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C20(H20A,H20B,
 H20C), C24(H24A,H24B,H24C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C16(H16A,
 H16B,H16C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C19 C 0.3758(8) 0.197(3) 0.8307(9) 0.0292(10) Uani 0.717(5) 1 d . . P A 1
O1 O 0.09858(5) 0.88662(17) 0.41578(6) 0.0490(4) Uani 1 1 d . . . . .
N1 N 0.22777(5) 0.49486(19) 0.56880(7) 0.0359(4) Uani 1 1 d . . . . .
N6 N 0.53359(5) 0.15898(19) 0.93084(7) 0.0358(4) Uani 1 1 d . . . . .
N2 N 0.29868(5) 0.49214(19) 0.74679(7) 0.0372(4) Uani 1 1 d . . . . .
N4 N 0.32795(5) 0.02819(19) 0.68655(7) 0.0367(4) Uani 1 1 d . . . . .
N5 N 0.42887(5) 0.0471(2) 0.76820(7) 0.0390(5) Uani 1 1 d . . . . .
N3 N 0.39708(6) 0.5488(2) 0.84906(8) 0.0470(5) Uani 1 1 d . . . . .
C18 C 0.37897(7) 0.3783(3) 0.71883(10) 0.0348(5) Uani 1 1 d . . . . .
C5 C 0.16775(7) 0.7830(3) 0.57005(9) 0.0357(5) Uani 1 1 d . . . . .
C7 C 0.11164(7) 0.5591(3) 0.43287(9) 0.0363(5) Uani 1 1 d . . . . .
C8 C 0.13893(6) 0.4446(3) 0.57844(9) 0.0357(5) Uani 1 1 d . . . . .
C11 C 0.25777(6) 0.4428(2) 0.63419(8) 0.0363(5) Uani 1 1 d . . . . .
H11A H 0.2861 0.4045 0.6444 0.044 Uiso 1 1 calc R U . . .
H11B H 0.2414 0.3697 0.6369 0.044 Uiso 1 1 calc R U . . .
C26 C 0.49818(6) 0.1620(2) 0.86147(9) 0.0402(5) Uani 1 1 d . . . . .
H26A H 0.5133 0.1795 0.8431 0.048 Uiso 1 1 calc R U . . .
H26B H 0.4765 0.2364 0.8489 0.048 Uiso 1 1 calc R U . . .
C12 C 0.27145(6) 0.5482(2) 0.68262(8) 0.0376(5) Uani 1 1 d . . . . .
H12A H 0.2898 0.6182 0.6822 0.045 Uiso 1 1 calc R U . . .
H12B H 0.2432 0.5908 0.6710 0.045 Uiso 1 1 calc R U . . .
C25 C 0.47131(6) 0.0331(2) 0.83457(9) 0.0426(6) Uani 1 1 d . . . . .
H25A H 0.4912 -0.0366 0.8373 0.051 Uiso 1 1 calc R U . . .
H25B H 0.4630 0.0033 0.8604 0.051 Uiso 1 1 calc R U . . .
C28 C 0.56351(7) 0.2759(2) 0.95052(10) 0.0475(6) Uani 1 1 d . . . . .
H28A H 0.5785 0.2711 0.9318 0.071 Uiso 1 1 calc R U . . .
H28B H 0.5872 0.2771 0.9967 0.071 Uiso 1 1 calc R U . . .
H28C H 0.5449 0.3576 0.9362 0.071 Uiso 1 1 calc R U . . .
C27 C 0.51166(7) 0.1681(3) 0.95965(9) 0.0445(6) Uani 1 1 d . . . . .
H27A H 0.4933 0.2503 0.9454 0.067 Uiso 1 1 calc R U . . .
H27B H 0.5356 0.1695 1.0058 0.067 Uiso 1 1 calc R U . . .
H27C H 0.4915 0.0906 0.9469 0.067 Uiso 1 1 calc R U . . .
C10 C 0.25162(7) 0.5964(3) 0.56077(10) 0.0503(6) Uani 1 1 d . . . . .
H10A H 0.2575 0.6754 0.5861 0.076 Uiso 1 1 calc R U . . .
H10B H 0.2322 0.6215 0.5160 0.076 Uiso 1 1 calc R U . . .
H10C H 0.2810 0.5601 0.5748 0.076 Uiso 1 1 calc R U . . .
C14 C 0.31553(7) 0.6019(3) 0.79258(10) 0.0510(6) Uani 1 1 d . . . . .
H14A H 0.3192 0.5699 0.8296 0.061 Uiso 0.645(4) 1 calc R U P B 1
H14B H 0.2929 0.6762 0.7727 0.061 Uiso 0.645(4) 1 calc R U P B 1
H14C H 0.2914 0.6216 0.7958 0.061 Uiso 0.355(4) 1 calc R U P B 2
H14D H 0.3190 0.6826 0.7751 0.061 Uiso 0.355(4) 1 calc R U P B 2
C9 C 0.21519(7) 0.3825(3) 0.52652(10) 0.0499(6) Uani 1 1 d . . . . .
H9A H 0.2432 0.3431 0.5372 0.075 Uiso 1 1 calc R U . . .
H9B H 0.1951 0.4142 0.4827 0.075 Uiso 1 1 calc R U . . .
H9C H 0.1988 0.3148 0.5313 0.075 Uiso 1 1 calc R U . . .
C21 C 0.30877(7) -0.0306(3) 0.71394(10) 0.0461(6) Uani 1 1 d . . . . .
H21A H 0.2883 -0.1050 0.6874 0.069 Uiso 1 1 calc R U . . .
H21B H 0.2912 0.0375 0.7162 0.069 Uiso 1 1 calc R U . . .
H21C H 0.3340 -0.0636 0.7566 0.069 Uiso 1 1 calc R U . . .
C13 C 0.27022(7) 0.4001(3) 0.75044(10) 0.0550(7) Uani 1 1 d . . . . .
H13A H 0.2410 0.4438 0.7333 0.082 Uiso 1 1 calc R U . . .
H13B H 0.2868 0.3754 0.7947 0.082 Uiso 1 1 calc R U . . .
H13C H 0.2638 0.3194 0.7257 0.082 Uiso 1 1 calc R U . . .
C4 C 0.15664(8) 1.0585(3) 0.45542(11) 0.0544(7) Uani 1 1 d . . . . .
H4A H 0.1348 1.1192 0.4202 0.082 Uiso 1 1 calc R U . . .
H4B H 0.1878 1.0743 0.4702 0.082 Uiso 1 1 calc R U . . .
H4C H 0.1563 1.0750 0.4902 0.082 Uiso 1 1 calc R U . . .
C23 C 0.40407(7) -0.0811(3) 0.74751(10) 0.0517(6) Uani 1 1 d . . . . .
H23A H 0.4021 -0.1130 0.7798 0.062 Uiso 1 1 calc R U . . .
H23B H 0.4217 -0.1482 0.7441 0.062 Uiso 1 1 calc R U . . .
C22 C 0.35549(7) -0.0699(3) 0.68402(10) 0.0498(6) Uani 1 1 d . . . . .
H22A H 0.3574 -0.0431 0.6511 0.060 Uiso 1 1 calc R U . . .
H22B H 0.3401 -0.1583 0.6721 0.060 Uiso 1 1 calc R U . . .
C20 C 0.28951(7) 0.0750(3) 0.62255(10) 0.0570(7) Uani 1 1 d . . . . .
H20A H 0.2711 -0.0018 0.5956 0.085 Uiso 1 1 calc R U . . .
H20B H 0.3018 0.1225 0.6050 0.085 Uiso 1 1 calc R U . . .
H20C H 0.2699 0.1357 0.6243 0.085 Uiso 1 1 calc R U . . .
C3 C 0.14307(8) 0.9186(3) 0.43386(12) 0.0534(7) Uani 1 1 d . . . . .
H3A H 0.1418 0.9038 0.3973 0.064 Uiso 1 1 calc R U . . .
H3B H 0.1668 0.8578 0.4683 0.064 Uiso 1 1 calc R U . . .
C24 C 0.44019(7) 0.0861(3) 0.72830(10) 0.0618(8) Uani 1 1 d . . . . .
H24A H 0.4563 0.1723 0.7428 0.093 Uiso 1 1 calc R U . . .
H24B H 0.4117 0.0941 0.6843 0.093 Uiso 1 1 calc R U . . .
H24C H 0.4602 0.0180 0.7312 0.093 Uiso 1 1 calc R U . . .
C1 C 0.06203(9) 0.9148(4) 0.35214(11) 0.0858(11) Uani 1 1 d . . . . .
H1A H 0.0660 0.8633 0.3252 0.103 Uiso 1 1 calc R U . . .
H1B H 0.0623 1.0112 0.3441 0.103 Uiso 1 1 calc R U . . .
C2 C 0.01872(10) 0.8812(4) 0.33587(13) 0.0971(12) Uani 1 1 d . . . . .
H2A H -0.0065 0.9092 0.2923 0.146 Uiso 1 1 calc R U . . .
H2B H 0.0159 0.9271 0.3646 0.146 Uiso 1 1 calc R U . . .
H2C H 0.0171 0.7843 0.3395 0.146 Uiso 1 1 calc R U . . .
C17 C 0.41423(18) 0.5220(5) 0.90992(17) 0.0597(13) Uani 0.645(4) 1 d . . P B 1
H17A H 0.4266 0.6044 0.9350 0.090 Uiso 0.645(4) 1 calc R U P B 1
H17B H 0.4389 0.4552 0.9293 0.090 Uiso 0.645(4) 1 calc R U P B 1
H17C H 0.3893 0.4872 0.9086 0.090 Uiso 0.645(4) 1 calc R U P B 1
C15 C 0.36144(12) 0.6506(4) 0.81376(16) 0.0546(12) Uani 0.645(4) 1 d . . P B 1
H15A H 0.3579 0.6766 0.7762 0.066 Uiso 0.645(4) 1 calc R U P B 1
H15B H 0.3711 0.7309 0.8406 0.066 Uiso 0.645(4) 1 calc R U P B 1
Li3 Li 0.11921(10) 0.6555(4) 0.57355(14) 0.0383(8) Uani 1 1 d . . . . .
C16 C 0.43675(13) 0.5905(5) 0.8499(2) 0.0644(13) Uani 0.645(4) 1 d . . P B 1
H16A H 0.4499 0.6754 0.8727 0.097 Uiso 0.645(4) 1 calc R U P B 1
H16B H 0.4249 0.6013 0.8064 0.097 Uiso 0.645(4) 1 calc R U P B 1
H16C H 0.4608 0.5213 0.8713 0.097 Uiso 0.645(4) 1 calc R U P B 1
Li2 Li 0.16386(10) 0.5706(4) 0.53930(13) 0.0369(8) Uani 1 1 d . . . . .
Li5 Li 0.36378(10) 0.3918(4) 0.78311(14) 0.0372(8) Uani 1 1 d . . . . .
Li1 Li 0.10311(10) 0.7430(4) 0.47167(14) 0.0383(8) Uani 1 1 d . . . . .
Li6 Li 0.37767(10) 0.1810(4) 0.75260(14) 0.0356(8) Uani 1 1 d . . . . .
C6 C 0.04951(7) 0.6976(3) 0.47929(10) 0.0366(5) Uani 1 1 d . . . . .
Li4 Li 0.07999(10) 0.5083(4) 0.47641(14) 0.0361(8) Uani 1 1 d . . . . .
H19A H 0.3473(13) 0.185(3) 0.8220(15) 0.054 Uiso 0.717(5) 1 d . U P A 1
H19B H 0.3898(12) 0.254(4) 0.8645(19) 0.054 Uiso 0.717(5) 1 d . U P A 1
H19C H 0.3857(12) 0.116(4) 0.8451(17) 0.054 Uiso 0.717(5) 1 d . U P A 1
Cl1 Cl 0.3776(5) 0.1962(18) 0.8373(5) 0.0292(10) Uani 0.283(5) 1 d . . P A 2
H18A H 0.3676(8) 0.339(2) 0.6830(12) 0.056(7) Uiso 1 1 d . . . . .
H18B H 0.3677(9) 0.467(3) 0.7083(12) 0.066(8) Uiso 1 1 d . . . . .
H18C H 0.4097(10) 0.389(3) 0.7382(13) 0.075(8) Uiso 1 1 d . . . . .
H7A H 0.1120(8) 0.464(3) 0.4284(10) 0.046(7) Uiso 1 1 d . . . . .
H8A H 0.1144(9) 0.406(2) 0.5762(12) 0.064(7) Uiso 1 1 d . . . . .
H8B H 0.1501(9) 0.369(3) 0.5701(12) 0.064(8) Uiso 1 1 d . . . . .
H5A H 0.1547(9) 0.871(3) 0.5538(12) 0.062(8) Uiso 1 1 d . . . . .
H7B H 0.1341(9) 0.594(3) 0.4301(12) 0.064(7) Uiso 1 1 d . . . . .
H7C H 0.0860(9) 0.589(2) 0.3961(13) 0.061(7) Uiso 1 1 d . . . . .
H5B H 0.1778(9) 0.781(3) 0.6116(14) 0.078(8) Uiso 1 1 d . . . . .
H8C H 0.1615(9) 0.471(2) 0.6228(13) 0.063(7) Uiso 1 1 d . . . . .
H6A H 0.0456(9) 0.703(3) 0.5081(14) 0.079(9) Uiso 1 1 d . . . . .
H5C H 0.1959(10) 0.784(3) 0.5760(13) 0.080(8) Uiso 1 1 d . . . . .
H6B H 0.0429(12) 0.788(4) 0.4646(17) 0.118(13) Uiso 1 1 d . . . . .
H6C H 0.0229(11) 0.651(3) 0.4459(15) 0.089(10) Uiso 1 1 d . . . . .
C16A C 0.4063(2) 0.6662(8) 0.8329(3) 0.053(2) Uani 0.355(4) 1 d . . P B 2
H16D H 0.4119 0.7378 0.8614 0.080 Uiso 0.355(4) 1 calc R U P B 2
H16E H 0.3798 0.6900 0.7893 0.080 Uiso 0.355(4) 1 calc R U P B 2
H16F H 0.4338 0.6545 0.8366 0.080 Uiso 0.355(4) 1 calc R U P B 2
C15A C 0.35957(18) 0.5800(6) 0.8571(2) 0.0368(17) Uani 0.355(4) 1 d . . P B 2
H15C H 0.3568 0.5037 0.8775 0.044 Uiso 0.355(4) 1 calc R U P B 2
H15D H 0.3684 0.6607 0.8835 0.044 Uiso 0.355(4) 1 calc R U P B 2
C17A C 0.4395(2) 0.5126(9) 0.9179(3) 0.049(2) Uani 0.355(4) 1 d . . P B 2
H17D H 0.4487 0.5906 0.9452 0.074 Uiso 0.355(4) 1 calc R U P B 2
H17E H 0.4652 0.4858 0.9194 0.074 Uiso 0.355(4) 1 calc R U P B 2
H17F H 0.4316 0.4386 0.9326 0.074 Uiso 0.355(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C19 Li3 2.56(2) 4_546 ?
C19 Li5 2.22(3) . ?
C19 Li6 2.20(2) . ?
C19 H19A 0.95(4) . ?
C19 H19B 0.91(5) . ?
C19 H19C 0.88(5) . ?
O1 C3 1.447(2) . ?
O1 C1 1.398(3) . ?
O1 Li1 2.031(4) . ?
N1 C11 1.477(2) . ?
N1 C10 1.464(3) . ?
N1 C9 1.461(3) . ?
N1 Li2 2.128(3) . ?
N6 C26 1.471(2) . ?
N6 C28 1.465(3) . ?
N6 C27 1.472(2) . ?
N6 Li4 2.149(4) 8_556 ?
N2 C12 1.471(2) . ?
N2 C14 1.474(3) . ?
N2 C13 1.466(3) . ?
N2 Li5 2.210(3) . ?
N4 C21 1.463(3) . ?
N4 C22 1.463(3) . ?
N4 C20 1.466(3) . ?
N4 Li6 2.187(4) . ?
N5 C25 1.473(2) . ?
N5 C23 1.469(3) . ?
N5 C24 1.465(3) . ?
N5 Li6 2.155(4) . ?
N3 C17 1.382(4) . ?
N3 C15 1.453(4) . ?
N3 C16 1.538(4) . ?
N3 Li5 2.101(4) . ?
N3 C16A 1.377(7) . ?
N3 C15A 1.598(5) . ?
N3 C17A 1.547(7) . ?
C18 Li5 2.188(4) . ?
C18 Li6 2.195(4) . ?
C18 H18A 0.88(3) . ?
C18 H18B 0.95(3) . ?
C18 H18C 0.92(3) . ?
C5 Li3 2.283(4) . ?
C5 Li2 2.255(5) . ?
C5 Li1 2.230(4) . ?
C5 H5A 0.97(3) . ?
C5 H5B 0.95(3) . ?
C5 H5C 0.97(3) . ?
C7 Li2 2.254(3) . ?
C7 Li1 2.251(5) . ?
C7 Li4 2.227(3) . ?
C7 H7A 0.96(3) . ?
C7 H7B 0.96(3) . ?
C7 H7C 0.89(3) . ?
C8 Li3 2.212(5) . ?
C8 Li2 2.222(4) . ?
C8 Li4 2.287(4) . ?
C8 H8A 0.97(3) . ?
C8 H8B 0.96(3) . ?
C8 H8C 0.98(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.508(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.507(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.510(5) . ?
C14 C15A 1.476(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.477(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.522(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.429(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
Li3 C19 2.56(2) 4_556 ?
Li3 Li2 2.547(4) . ?
Li3 Li1 2.613(4) . ?
Li3 C6 2.252(4) . ?
Li3 Li4 2.537(5) . ?
Li3 Cl1 2.415(14) 4_556 ?
Li3 H5B 2.14(3) . ?
Li3 H8C 2.24(2) . ?
Li3 H6A 2.18(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Li2 Li1 2.493(5) . ?
Li2 Li4 2.523(4) . ?
Li2 H5C 2.34(3) . ?
Li5 Li6 2.447(5) . ?
Li5 H19B 2.25(4) . ?
Li5 Cl1 2.309(17) . ?
Li5 H18B 2.29(3) . ?
Li1 C6 2.210(3) . ?
Li1 Li4 2.535(5) . ?
Li1 H5A 2.21(3) . ?
Li1 H7C 2.32(2) . ?
Li1 H6B 2.20(3) . ?
Li6 Cl1 2.342(14) . ?
Li6 H18A 2.32(2) . ?
C6 Li4 2.242(4) . ?
C6 H6A 0.90(3) . ?
C6 H6B 0.95(4) . ?
C6 H6C 0.94(3) . ?
Li4 N6 2.149(4) 8_455 ?
Li4 H7A 2.33(2) . ?
Li4 H6C 2.25(3) . ?
Cl1 Li3 2.415(14) 4_546 ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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
Li3 C19 H19A 64(2) 4_546 . ?
Li3 C19 H19B 56(3) 4_546 . ?
Li3 C19 H19C 70(3) 4_546 . ?
Li5 C19 Li3 127.2(12) . 4_546 ?
Li5 C19 H19A 101(3) . . ?
Li5 C19 H19B 80(3) . . ?
Li5 C19 H19C 161(4) . . ?
Li6 C19 Li3 165.6(15) . 4_546 ?
Li6 C19 Li5 67.1(7) . . ?
Li6 C19 H19A 119(3) . . ?
Li6 C19 H19B 133(4) . . ?
Li6 C19 H19C 96(3) . . ?
H19A C19 H19B 99(4) . . ?
H19A C19 H19C 95(5) . . ?
H19B C19 H19C 108(5) . . ?
C3 O1 Li1 112.36(16) . . ?
C1 O1 C3 112.33(18) . . ?
C1 O1 Li1 129.02(18) . . ?
C11 N1 Li2 112.64(13) . . ?
C10 N1 C11 111.37(15) . . ?
C10 N1 Li2 110.53(17) . . ?
C9 N1 C11 107.72(17) . . ?
C9 N1 C10 109.20(16) . . ?
C9 N1 Li2 105.10(15) . . ?
C26 N6 C27 110.12(14) . . ?
C26 N6 Li4 119.69(16) . 8_556 ?
C28 N6 C26 107.84(17) . . ?
C28 N6 C27 108.47(17) . . ?
C28 N6 Li4 105.04(15) . 8_556 ?
C27 N6 Li4 105.19(15) . 8_556 ?
C12 N2 C14 109.30(18) . . ?
C12 N2 Li5 115.66(13) . . ?
C14 N2 Li5 101.94(14) . . ?
C13 N2 C12 110.14(15) . . ?
C13 N2 C14 109.96(17) . . ?
C13 N2 Li5 109.50(17) . . ?
C21 N4 C22 110.92(19) . . ?
C21 N4 C20 108.31(16) . . ?
C21 N4 Li6 107.16(14) . . ?
C22 N4 C20 109.95(17) . . ?
C22 N4 Li6 104.60(14) . . ?
C20 N4 Li6 115.83(18) . . ?
C25 N5 Li6 115.30(14) . . ?
C23 N5 C25 108.26(18) . . ?
C23 N5 Li6 101.47(14) . . ?
C24 N5 C25 110.43(15) . . ?
C24 N5 C23 111.16(18) . . ?
C24 N5 Li6 109.89(17) . . ?
C17 N3 C15 117.4(3) . . ?
C17 N3 C16 109.9(3) . . ?
C17 N3 Li5 117.3(3) . . ?
C15 N3 C16 107.1(3) . . ?
C15 N3 Li5 99.28(19) . . ?
C16 N3 Li5 104.6(2) . . ?
C16A N3 Li5 119.5(3) . . ?
C16A N3 C15A 108.0(4) . . ?
C16A N3 C17A 108.5(4) . . ?
C15A N3 Li5 100.1(2) . . ?
C17A N3 Li5 117.4(4) . . ?
C17A N3 C15A 100.8(4) . . ?
Li5 C18 Li6 67.88(14) . . ?
Li5 C18 H18A 138.2(16) . . ?
Li5 C18 H18B 83.7(15) . . ?
Li5 C18 H18C 114.2(16) . . ?
Li6 C18 H18A 86.7(16) . . ?
Li6 C18 H18B 147.7(15) . . ?
Li6 C18 H18C 102.7(17) . . ?
H18A C18 H18B 106(2) . . ?
H18A C18 H18C 103(2) . . ?
H18B C18 H18C 103(2) . . ?
Li3 C5 H5A 110.1(15) . . ?
Li3 C5 H5B 69.3(16) . . ?
Li3 C5 H5C 145.4(17) . . ?
Li2 C5 Li3 68.28(14) . . ?
Li2 C5 H5A 142.4(15) . . ?
Li2 C5 H5B 108.1(17) . . ?
Li2 C5 H5C 82.6(17) . . ?
Li1 C5 Li3 70.75(12) . . ?
Li1 C5 Li2 67.53(14) . . ?
Li1 C5 H5A 76.5(15) . . ?
Li1 C5 H5B 138.0(16) . . ?
Li1 C5 H5C 115.7(16) . . ?
H5A C5 H5B 106(2) . . ?
H5A C5 H5C 104(2) . . ?
H5B C5 H5C 105(2) . . ?
Li2 C7 H7A 98.3(13) . . ?
Li2 C7 H7B 90.3(15) . . ?
Li2 C7 H7C 150.1(16) . . ?
Li1 C7 Li2 67.19(14) . . ?
Li1 C7 H7A 152.5(13) . . ?
Li1 C7 H7B 98.3(15) . . ?
Li1 C7 H7C 83.3(16) . . ?
Li4 C7 Li2 68.51(12) . . ?
Li4 C7 Li1 68.96(14) . . ?
Li4 C7 H7A 84.2(13) . . ?
Li4 C7 H7B 158.1(15) . . ?
Li4 C7 H7C 97.1(15) . . ?
H7A C7 H7B 105(2) . . ?
H7A C7 H7C 106(2) . . ?
H7B C7 H7C 99(2) . . ?
Li3 C8 Li2 70.13(14) . . ?
Li3 C8 Li4 68.63(14) . . ?
Li3 C8 H8A 95.8(15) . . ?
Li3 C8 H8B 156.5(15) . . ?
Li3 C8 H8C 78.8(15) . . ?
Li2 C8 Li4 68.00(12) . . ?
Li2 C8 H8A 151.6(15) . . ?
Li2 C8 H8B 86.8(15) . . ?
Li2 C8 H8C 98.8(14) . . ?
Li4 C8 H8A 84.0(15) . . ?
Li4 C8 H8B 98.9(15) . . ?
Li4 C8 H8C 147.3(15) . . ?
H8A C8 H8B 103(2) . . ?
H8A C8 H8C 103(2) . . ?
H8B C8 H8C 110(2) . . ?
N1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
N1 C11 C12 113.12(18) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
N6 C26 H26A 109.1 . . ?
N6 C26 H26B 109.1 . . ?
N6 C26 C25 112.66(18) . . ?
H26A C26 H26B 107.8 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
N2 C12 C11 112.10(18) . . ?
N2 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N5 C25 C26 112.45(19) . . ?
N5 C25 H25A 109.1 . . ?
N5 C25 H25B 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C14 H14A 109.8 . . ?
N2 C14 H14B 109.8 . . ?
N2 C14 H14C 108.0 . . ?
N2 C14 H14D 108.0 . . ?
N2 C14 C15 109.2(2) . . ?
N2 C14 C15A 117.0(3) . . ?
H14A C14 H14B 108.3 . . ?
H14C C14 H14D 107.3 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C15A C14 H14C 108.0 . . ?
C15A C14 H14D 108.0 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
N5 C23 H23A 109.2 . . ?
N5 C23 H23B 109.2 . . ?
N5 C23 C22 112.3(2) . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
N4 C22 C23 111.26(17) . . ?
N4 C22 H22A 109.4 . . ?
N4 C22 H22B 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C3 C4 111.9(2) . . ?
O1 C3 H3A 109.2 . . ?
O1 C3 H3B 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 C2 110.8(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C15 C14 111.8(3) . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C19 Li3 Li1 150.1(7) 4_556 . ?
C19 Li3 H5B 91.7(10) 4_556 . ?
C19 Li3 H8C 87.5(9) 4_556 . ?
C19 Li3 H6A 91.6(10) 4_556 . ?
C5 Li3 C19 115.0(7) . 4_556 ?
C5 Li3 Li2 55.35(12) . . ?
C5 Li3 Li1 53.67(11) . . ?
C5 Li3 Li4 102.68(14) . . ?
C5 Li3 Cl1 115.5(4) . 4_556 ?
C5 Li3 H5B 24.5(8) . . ?
C5 Li3 H8C 101.9(6) . . ?
C5 Li3 H6A 118.2(8) . . ?
C8 Li3 C19 107.1(7) . 4_556 ?
C8 Li3 C5 106.70(15) . . ?
C8 Li3 Li2 55.13(13) . . ?
C8 Li3 Li1 102.82(15) . . ?
C8 Li3 C6 110.28(17) . . ?
C8 Li3 Li4 57.10(13) . . ?
C8 Li3 Cl1 107.6(4) . 4_556 ?
C8 Li3 H5B 109.1(7) . . ?
C8 Li3 H8C 25.3(7) . . ?
C8 Li3 H6A 117.3(8) . . ?
Li2 Li3 C19 144.0(6) . 4_556 ?
Li2 Li3 Li1 57.75(12) . . ?
Li2 Li3 H5B 69.8(8) . . ?
Li2 Li3 H8C 64.3(6) . . ?
Li2 Li3 H6A 124.1(8) . . ?
Li1 Li3 H5B 77.6(8) . . ?
Li1 Li3 H8C 120.7(6) . . ?
Li1 Li3 H6A 75.2(8) . . ?
C6 Li3 C19 114.7(6) . 4_556 ?
C6 Li3 C5 102.79(15) . . ?
C6 Li3 Li2 101.25(14) . . ?
C6 Li3 Li1 53.40(10) . . ?
C6 Li3 Li4 55.44(12) . . ?
C6 Li3 Cl1 113.6(4) . 4_556 ?
C6 Li3 H5B 122.0(8) . . ?
C6 Li3 H8C 134.7(7) . . ?
C6 Li3 H6A 23.3(8) . . ?
Li4 Li3 C19 142.3(7) . 4_556 ?
Li4 Li3 Li2 59.49(12) . . ?
Li4 Li3 Li1 58.96(13) . . ?
Li4 Li3 H5B 125.1(8) . . ?
Li4 Li3 H8C 82.4(7) . . ?
Li4 Li3 H6A 71.6(8) . . ?
Cl1 Li3 Li2 145.0(4) 4_556 . ?
Cl1 Li3 Li1 149.5(5) 4_556 . ?
Cl1 Li3 Li4 141.8(4) 4_556 . ?
Cl1 Li3 H5B 92.4(9) 4_556 . ?
Cl1 Li3 H8C 88.3(8) 4_556 . ?
Cl1 Li3 H6A 90.6(9) 4_556 . ?
H5B Li3 H8C 94.3(10) . . ?
H5B Li3 H6A 130.0(11) . . ?
H8C Li3 H6A 135.7(10) . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 Li2 C5 114.00(15) . . ?
N1 Li2 C7 107.99(14) . . ?
N1 Li2 C8 109.94(17) . . ?
N1 Li2 Li3 146.42(16) . . ?
N1 Li2 Li1 143.53(17) . . ?
N1 Li2 Li4 142.0(2) . . ?
N1 Li2 H5C 90.8(7) . . ?
C5 Li2 Li3 56.37(12) . . ?
C5 Li2 Li1 55.74(13) . . ?
C5 Li2 Li4 103.95(15) . . ?
C5 Li2 H5C 24.2(7) . . ?
C7 Li2 C5 109.19(17) . . ?
C7 Li2 Li3 105.40(14) . . ?
C7 Li2 Li1 56.35(13) . . ?
C7 Li2 Li4 55.24(10) . . ?
C7 Li2 H5C 112.8(7) . . ?
C8 Li2 C5 107.29(14) . . ?
C8 Li2 C7 108.30(15) . . ?
C8 Li2 Li3 54.74(12) . . ?
C8 Li2 Li1 106.42(14) . . ?
C8 Li2 Li4 57.23(11) . . ?
C8 Li2 H5C 124.8(7) . . ?
Li3 Li2 H5C 79.5(7) . . ?
Li1 Li2 Li3 62.45(13) . . ?
Li1 Li2 Li4 60.73(13) . . ?
Li1 Li2 H5C 70.4(7) . . ?
Li4 Li2 Li3 60.06(12) . . ?
Li4 Li2 H5C 126.5(7) . . ?
C19 Li5 Li6 56.1(7) . . ?
C19 Li5 H19B 23.5(12) . . ?
C19 Li5 H18B 135.5(10) . . ?
N2 Li5 C19 114.3(7) . . ?
N2 Li5 Li6 130.99(16) . . ?
N2 Li5 H19B 112.1(9) . . ?
N2 Li5 Cl1 113.7(4) . . ?
N2 Li5 H18B 97.9(7) . . ?
N3 Li5 C19 111.1(6) . . ?
N3 Li5 N2 85.79(14) . . ?
N3 Li5 C18 115.12(17) . . ?
N3 Li5 Li6 143.08(16) . . ?
N3 Li5 H19B 87.7(11) . . ?
N3 Li5 Cl1 108.2(4) . . ?
N3 Li5 H18B 100.6(7) . . ?
C18 Li5 C19 111.3(7) . . ?
C18 Li5 N2 116.97(16) . . ?
C18 Li5 Li6 56.19(13) . . ?
C18 Li5 H19B 126.6(9) . . ?
C18 Li5 Cl1 113.8(4) . . ?
C18 Li5 H18B 24.3(7) . . ?
Li6 Li5 H19B 76.2(10) . . ?
Li6 Li5 H18B 79.8(7) . . ?
H19B Li5 H18B 149.4(12) . . ?
Cl1 Li5 Li6 58.9(4) . . ?
Cl1 Li5 H18B 138.1(8) . . ?
O1 Li1 C5 106.83(16) . . ?
O1 Li1 C7 100.66(14) . . ?
O1 Li1 Li3 154.1(2) . . ?
O1 Li1 Li2 130.19(16) . . ?
O1 Li1 C6 125.48(18) . . ?
O1 Li1 Li4 145.98(17) . . ?
O1 Li1 H5A 87.6(7) . . ?
O1 Li1 H7C 87.0(6) . . ?
O1 Li1 H6B 102.1(11) . . ?
C5 Li1 C7 110.23(16) . . ?
C5 Li1 Li3 55.58(11) . . ?
C5 Li1 Li2 56.73(13) . . ?
C5 Li1 Li4 104.31(16) . . ?
C5 Li1 H5A 25.2(7) . . ?
C5 Li1 H7C 131.8(7) . . ?
C5 Li1 H6B 109.4(9) . . ?
C7 Li1 Li3 103.39(17) . . ?
C7 Li1 Li2 56.46(12) . . ?
C7 Li1 Li4 55.08(13) . . ?
C7 Li1 H5A 131.2(7) . . ?
C7 Li1 H7C 22.4(7) . . ?
C7 Li1 H6B 125.4(10) . . ?
Li3 Li1 H5A 69.5(7) . . ?
Li3 Li1 H7C 118.8(7) . . ?
Li3 Li1 H6B 71.2(10) . . ?
Li2 Li1 Li3 59.80(12) . . ?
Li2 Li1 Li4 60.22(13) . . ?
Li2 Li1 H5A 81.5(8) . . ?
Li2 Li1 H7C 78.8(7) . . ?
Li2 Li1 H6B 127.5(11) . . ?
C6 Li1 C5 105.95(14) . . ?
C6 Li1 C7 107.21(18) . . ?
C6 Li1 Li3 54.91(11) . . ?
C6 Li1 Li2 104.20(16) . . ?
C6 Li1 Li4 55.89(13) . . ?
C6 Li1 H5A 106.2(6) . . ?
C6 Li1 H7C 101.8(6) . . ?
C6 Li1 H6B 25.0(10) . . ?
Li4 Li1 Li3 59.03(13) . . ?
Li4 Li1 H5A 126.1(7) . . ?
Li4 Li1 H7C 61.8(6) . . ?
Li4 Li1 H6B 79.8(11) . . ?
H5A Li1 H7C 148.9(9) . . ?
H5A Li1 H6B 98.8(11) . . ?
H7C Li1 H6B 112.3(11) . . ?
C19 Li6 Li5 56.8(8) . . ?
C19 Li6 H18A 131.9(11) . . ?
N4 Li6 C19 108.5(7) . . ?
N4 Li6 C18 121.03(15) . . ?
N4 Li6 Li5 128.99(15) . . ?
N4 Li6 Cl1 109.0(4) . . ?
N4 Li6 H18A 100.9(7) . . ?
N5 Li6 C19 115.9(7) . . ?
N5 Li6 N4 84.94(14) . . ?
N5 Li6 C18 112.47(15) . . ?
N5 Li6 Li5 145.99(17) . . ?
N5 Li6 Cl1 114.6(4) . . ?
N5 Li6 H18A 103.7(6) . . ?
C18 Li6 C19 111.8(8) . . ?
C18 Li6 Li5 55.93(13) . . ?
C18 Li6 Cl1 112.3(5) . . ?
C18 Li6 H18A 22.3(6) . . ?
Li5 Li6 H18A 75.0(7) . . ?
Cl1 Li6 Li5 57.6(5) . . ?
Cl1 Li6 H18A 132.6(8) . . ?
Li3 C6 H6A 74.0(18) . . ?
Li3 C6 H6B 117(2) . . ?
Li3 C6 H6C 139.3(19) . . ?
Li1 C6 Li3 71.69(12) . . ?
Li1 C6 Li4 69.43(14) . . ?
Li1 C6 H6A 138.7(18) . . ?
Li1 C6 H6B 77(2) . . ?
Li1 C6 H6C 118.4(17) . . ?
Li4 C6 Li3 68.74(14) . . ?
Li4 C6 H6A 117.7(18) . . ?
Li4 C6 H6B 142(2) . . ?
Li4 C6 H6C 78.3(18) . . ?
H6A C6 H6B 100(3) . . ?
H6A C6 H6C 103(2) . . ?
H6B C6 H6C 103(3) . . ?
N6 Li4 C7 112.32(16) 8_455 . ?
N6 Li4 C8 106.62(17) 8_455 . ?
N6 Li4 Li3 140.61(16) 8_455 . ?
N6 Li4 Li2 141.79(19) 8_455 . ?
N6 Li4 Li1 150.27(16) 8_455 . ?
N6 Li4 C6 115.71(14) 8_455 . ?
N6 Li4 H7A 92.5(6) 8_455 . ?
N6 Li4 H6C 92.8(9) 8_455 . ?
C7 Li4 C8 106.96(14) . . ?
C7 Li4 Li3 106.56(16) . . ?
C7 Li4 Li2 56.25(10) . . ?
C7 Li4 Li1 55.97(13) . . ?
C7 Li4 C6 106.92(18) . . ?
C7 Li4 H7A 24.2(6) . . ?
C7 Li4 H6C 111.7(8) . . ?
C8 Li4 Li3 54.27(12) . . ?
C8 Li4 Li2 54.77(11) . . ?
C8 Li4 Li1 103.07(15) . . ?
C8 Li4 H7A 101.3(6) . . ?
C8 Li4 H6C 125.3(8) . . ?
Li3 Li4 H7A 123.0(6) . . ?
Li3 Li4 H6C 78.3(9) . . ?
Li2 Li4 Li3 60.45(12) . . ?
Li2 Li4 Li1 59.05(13) . . ?
Li2 Li4 H7A 63.9(6) . . ?
Li2 Li4 H6C 125.3(9) . . ?
Li1 Li4 Li3 62.01(13) . . ?
Li1 Li4 H7A 80.1(7) . . ?
Li1 Li4 H6C 70.9(8) . . ?
C6 Li4 C8 107.92(15) . . ?
C6 Li4 Li3 55.82(12) . . ?
C6 Li4 Li2 102.29(17) . . ?
C6 Li4 Li1 54.69(13) . . ?
C6 Li4 H7A 130.1(7) . . ?
C6 Li4 H6C 24.2(8) . . ?
H7A Li4 H6C 128.9(10) . . ?
Li5 Cl1 Li3 130.1(8) . 4_546 ?
Li5 Cl1 Li6 63.5(4) . . ?
Li6 Cl1 Li3 166.4(9) . 4_546 ?
N3 C16A H16D 109.5 . . ?
N3 C16A H16E 109.5 . . ?
N3 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N3 C15A H15C 110.6 . . ?
N3 C15A H15D 110.6 . . ?
C14 C15A N3 105.9(3) . . ?
C14 C15A H15C 110.6 . . ?
C14 C15A H15D 110.6 . . ?
H15C C15A H15D 108.7 . . ?
N3 C17A H17D 109.5 . . ?
N3 C17A H17E 109.5 . . ?
N3 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C11 C12 N2 176.13(14) . . . . ?
N6 C26 C25 N5 165.53(15) . . . . ?
N2 C14 C15 N3 -65.4(3) . . . . ?
N2 C14 C15A N3 57.9(4) . . . . ?
N5 C23 C22 N4 -58.9(3) . . . . ?
C12 N2 C14 C15 -88.5(2) . . . . ?
C12 N2 C14 C15A -150.6(3) . . . . ?
C25 N5 C23 C22 169.12(17) . . . . ?
C28 N6 C26 C25 168.43(16) . . . . ?
C27 N6 C26 C25 -73.4(2) . . . . ?
C10 N1 C11 C12 63.1(2) . . . . ?
C14 N2 C12 C11 173.35(16) . . . . ?
C9 N1 C11 C12 -177.23(16) . . . . ?
C21 N4 C22 C23 -81.9(2) . . . . ?
C13 N2 C12 C11 -65.7(2) . . . . ?
C13 N2 C14 C15 150.5(2) . . . . ?
C13 N2 C14 C15A 88.4(3) . . . . ?
C23 N5 C25 C26 -177.10(16) . . . . ?
C20 N4 C22 C23 158.3(2) . . . . ?
C3 O1 C1 C2 179.6(3) . . . . ?
C24 N5 C25 C26 61.0(2) . . . . ?
C24 N5 C23 C22 -69.4(2) . . . . ?
C1 O1 C3 C4 88.6(3) . . . . ?
C17 N3 C15 C14 -73.3(4) . . . . ?
C16 N3 C15 C14 162.7(3) . . . . ?
Li2 N1 C11 C12 -61.8(2) . . . . ?
Li5 N2 C12 C11 59.1(2) . . . . ?
Li5 N2 C14 C15 34.4(2) . . . . ?
Li5 N2 C14 C15A -27.7(3) . . . . ?
Li5 N3 C15 C14 54.2(3) . . . . ?
Li5 N3 C15A C14 -53.4(4) . . . . ?
Li1 O1 C3 C4 -116.6(2) . . . . ?
Li1 O1 C1 C2 30.1(4) . . . . ?
Li6 N4 C22 C23 33.3(2) . . . . ?
Li6 N5 C25 C26 -64.3(2) . . . . ?
Li6 N5 C23 C22 47.4(2) . . . . ?
Li4 N6 C26 C25 48.6(2) 8_556 . . . ?
C16A N3 C15A C14 72.3(5) . . . . ?
C17A N3 C15A C14 -174.0(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/diethylether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_b0171_0m
_database_code_depnum_ccdc_archive 'CCDC 2021308'
loop_
_audit_author_name
_audit_author_address
'Lena Knauer'
;TU Dortmund
Germany
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11.889 H31.668 Cl0.111 Li3 N3'
_chemical_formula_sum            'C11.89 H31.67 Cl0.11 Li3 N3'
_chemical_formula_weight         241.50
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.9942(6)
_cell_length_b                   11.0399(3)
_cell_length_c                   17.1245(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.5060(10)
_cell_angle_gamma                90
_cell_volume                     3540.44(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7208
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.30
_cell_measurement_theta_min      4.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1380 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.8337.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.906
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1079
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13246
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.230
_diffrn_reflns_theta_min         4.649
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS PHOTON100 area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3115
_reflns_number_total             3667
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+1.4128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(Cl1)
3. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.8389(13) 0.808(3) 0.5786(17) 0.0205(12) Uani 0.111(3) 1 d . . P A 2
N1 N 0.82554(5) 0.48966(8) 0.52153(6) 0.0254(2) Uani 1 1 d . . . . .
N2 N 0.74649(5) 0.54725(9) 0.63265(6) 0.0278(2) Uani 1 1 d . . . . .
N3 N 0.57441(5) 0.68805(8) 0.63584(6) 0.0238(2) Uani 1 1 d . . . . .
C1 C 0.89850(7) 0.51228(13) 0.52404(10) 0.0399(3) Uani 1 1 d . . . . .
H1A H 0.9261 0.5511 0.5770 0.060 Uiso 1 1 calc R U . . .
H1B H 0.8971 0.5656 0.4778 0.060 Uiso 1 1 calc R U . . .
H1C H 0.9210 0.4353 0.5190 0.060 Uiso 1 1 calc R U . . .
C2 C 0.78548(8) 0.43305(15) 0.44202(10) 0.0501(4) Uani 1 1 d . . . . .
H2A H 0.8102 0.3595 0.4351 0.075 Uiso 1 1 calc R U . . .
H2B H 0.7817 0.4896 0.3966 0.075 Uiso 1 1 calc R U . . .
H2C H 0.7376 0.4120 0.4409 0.075 Uiso 1 1 calc R U . . .
C3 C 0.82801(7) 0.41151(12) 0.59168(9) 0.0372(3) Uani 1 1 d . . . . .
H3A H 0.8697 0.4341 0.6412 0.045 Uiso 1 1 calc R U . . .
H3B H 0.8342 0.3263 0.5776 0.045 Uiso 1 1 calc R U . . .
C4 C 0.76062(8) 0.42245(12) 0.61231(10) 0.0407(3) Uani 1 1 d . . . . .
H4A H 0.7196 0.3937 0.5641 0.049 Uiso 1 1 calc R U . . .
H4B H 0.7647 0.3693 0.6603 0.049 Uiso 1 1 calc R U . . .
C5 C 0.79885(7) 0.58500(16) 0.71312(8) 0.0444(4) Uani 1 1 d . . . . .
H5A H 0.7891 0.6687 0.7250 0.067 Uiso 1 1 calc R U . . .
H5B H 0.8471 0.5799 0.7108 0.067 Uiso 1 1 calc R U . . .
H5C H 0.7954 0.5317 0.7573 0.067 Uiso 1 1 calc R U . . .
C6 C 0.67359(6) 0.55275(11) 0.63545(8) 0.0292(3) Uani 1 1 d . . . . .
H6A H 0.6713 0.5012 0.6817 0.035 Uiso 1 1 calc R U . . .
H6B H 0.6396 0.5195 0.5828 0.035 Uiso 1 1 calc R U . . .
C7 C 0.65104(6) 0.68045(11) 0.64748(7) 0.0276(3) Uani 1 1 d . . . . .
H7A H 0.6796 0.7085 0.7043 0.033 Uiso 1 1 calc R U . . .
H7B H 0.6612 0.7351 0.6072 0.033 Uiso 1 1 calc R U . . .
C8 C 0.52999(7) 0.67721(12) 0.54699(7) 0.0284(3) Uani 1 1 d . . . . .
H8A H 0.4809(9) 0.6851(14) 0.5430(10) 0.038(4) Uiso 1 1 d . . . . .
H8B H 0.5366(8) 0.5979(14) 0.5265(9) 0.034(4) Uiso 1 1 d . . . . .
H8C H 0.5423(8) 0.7394(15) 0.5134(9) 0.038(4) Uiso 1 1 d . . . . .
C9 C 0.56088(7) 0.80614(11) 0.66677(8) 0.0300(3) Uani 1 1 d . . . . .
H9A H 0.5883(8) 0.8123(14) 0.7262(10) 0.039(4) Uiso 1 1 d . . . . .
H9B H 0.5752(8) 0.8749(15) 0.6373(10) 0.039(4) Uiso 1 1 d . . . . .
H9C H 0.5098(9) 0.8130(13) 0.6595(9) 0.037(4) Uiso 1 1 d . . . . .
C10 C 0.8297(6) 0.8104(14) 0.5784(9) 0.0205(12) Uani 0.889(3) 1 d . . P A 1
H10A H 0.8672(9) 0.7477(15) 0.6028(10) 0.031 Uiso 0.889(3) 1 d . U P A 1
H10B H 0.8565(9) 0.8682(16) 0.5575(10) 0.031 Uiso 0.889(3) 1 d . U P A 1
H10C H 0.8217(9) 0.8466(15) 0.6263(10) 0.031 Uiso 0.889(3) 1 d . U P A 1
C11 C 0.58405(6) 0.59479(10) 0.83464(7) 0.0219(2) Uani 1 1 d . . . . .
H11A H 0.6001(8) 0.5768(14) 0.8925(10) 0.039(4) Uiso 1 1 d . . . . .
H11B H 0.5698(9) 0.6799(16) 0.8311(10) 0.044(4) Uiso 1 1 d . . . . .
H11C H 0.6261(9) 0.5949(14) 0.8205(10) 0.044(4) Uiso 1 1 d . . . . .
C12 C 0.45430(6) 0.35357(11) 0.82144(7) 0.0243(2) Uani 1 1 d . . . . .
H12A H 0.4830(8) 0.2782(15) 0.8383(10) 0.042(4) Uiso 1 1 d . . . . .
H12B H 0.4470(9) 0.3800(15) 0.8727(11) 0.046(4) Uiso 1 1 d . . . . .
H12C H 0.4073(10) 0.3166(16) 0.7899(11) 0.054(5) Uiso 1 1 d . . . . .
Li1 Li 0.76463(9) 0.64901(17) 0.53280(11) 0.0235(4) Uani 1 1 d . . . . .
Li2 Li 0.53317(9) 0.55332(17) 0.69909(11) 0.0243(4) Uani 1 1 d . . . . .
Li3 Li 0.56134(10) 0.39482(17) 0.81278(11) 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
Cl1 Li1 2.26(3) . ?
Cl1 Li1 2.32(2) 7_666 ?
Cl1 Li3 2.40(3) 4_656 ?
N1 C1 1.4658(16) . ?
N1 C2 1.4566(17) . ?
N1 C3 1.4657(15) . ?
N1 Li1 2.186(2) . ?
N2 C4 1.4725(17) . ?
N2 C5 1.4691(16) . ?
N2 C6 1.4763(14) . ?
N2 Li1 2.180(2) . ?
N3 C7 1.4765(14) . ?
N3 C8 1.4736(14) . ?
N3 C9 1.4675(15) . ?
N3 Li2 2.166(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5129(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5161(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.963(16) . ?
C8 H8B 0.969(15) . ?
C8 H8C 0.981(16) . ?
C9 H9A 0.975(16) . ?
C9 H9B 1.007(16) . ?
C9 H9C 0.987(16) . ?
C10 H10A 1.00(2) . ?
C10 H10B 0.98(2) . ?
C10 H10C 0.97(2) . ?
C10 Li1 2.183(14) . ?
C10 Li1 2.207(12) 7_666 ?
C10 Li3 2.498(13) 4_656 ?
C11 H11A 0.950(17) . ?
C11 H11B 0.978(17) . ?
C11 H11C 0.954(17) . ?
C11 Li2 2.256(2) 2_656 ?
C11 Li2 2.231(2) . ?
C11 Li3 2.259(2) . ?
C12 H12A 0.995(17) . ?
C12 H12B 0.983(17) . ?
C12 H12C 0.993(19) . ?
C12 Li2 2.261(2) 2_656 ?
C12 Li3 2.255(2) 2_656 ?
C12 Li3 2.243(2) . ?
Li1 Cl1 2.32(2) 7_666 ?
Li1 C10 2.207(12) 7_666 ?
Li1 H10A 2.260(16) . ?
Li1 Li1 2.473(4) 7_666 ?
Li2 C11 2.256(2) 2_656 ?
Li2 H11C 2.298(17) . ?
Li2 C12 2.261(2) 2_656 ?
Li2 Li2 2.534(4) 2_656 ?
Li2 Li3 2.530(3) . ?
Li2 Li3 2.531(3) 2_656 ?
Li3 Cl1 2.40(3) 4_646 ?
Li3 C10 2.498(13) 4_646 ?
Li3 C12 2.255(2) 2_656 ?
Li3 H12A 2.187(16) . ?
Li3 Li2 2.531(3) 2_656 ?
Li3 Li3 2.635(4) 2_656 ?

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 Cl1 Li1 65.4(7) . 7_666 ?
Li1 Cl1 Li3 147.9(13) . 4_656 ?
Li1 Cl1 Li3 144.7(13) 7_666 4_656 ?
C1 N1 C3 109.19(9) . . ?
C1 N1 Li1 116.08(9) . . ?
C2 N1 C1 108.43(11) . . ?
C2 N1 C3 111.30(11) . . ?
C2 N1 Li1 106.67(9) . . ?
C3 N1 Li1 105.14(9) . . ?
C4 N2 C6 108.63(9) . . ?
C4 N2 Li1 101.43(9) . . ?
C5 N2 C4 110.77(11) . . ?
C5 N2 C6 110.19(10) . . ?
C5 N2 Li1 109.26(9) . . ?
C6 N2 Li1 116.22(8) . . ?
C7 N3 Li2 116.89(8) . . ?
C8 N3 C7 110.88(9) . . ?
C8 N3 Li2 105.26(8) . . ?
C9 N3 C7 108.39(9) . . ?
C9 N3 C8 108.91(9) . . ?
C9 N3 Li2 106.20(8) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.55(10) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N2 C4 C3 112.97(11) . . ?
N2 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
N2 C6 C7 112.75(9) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
N3 C7 C6 112.24(9) . . ?
N3 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 H8A 107.2(9) . . ?
N3 C8 H8B 109.7(9) . . ?
N3 C8 H8C 111.3(9) . . ?
H8A C8 H8B 108.7(13) . . ?
H8A C8 H8C 110.7(13) . . ?
H8B C8 H8C 109.0(12) . . ?
N3 C9 H9A 109.4(9) . . ?
N3 C9 H9B 111.6(9) . . ?
N3 C9 H9C 109.6(9) . . ?
H9A C9 H9B 108.4(13) . . ?
H9A C9 H9C 107.8(12) . . ?
H9B C9 H9C 110.0(12) . . ?
H10A C10 H10B 100.3(17) . . ?
H10A C10 H10C 105(2) . . ?
H10B C10 H10C 108(2) . . ?
Li1 C10 H10A 142.4(16) 7_666 . ?
Li1 C10 H10A 81.4(14) . . ?
Li1 C10 H10B 137.4(16) . . ?
Li1 C10 H10B 87.9(14) 7_666 . ?
Li1 C10 H10C 107.4(13) 7_666 . ?
Li1 C10 H10C 112.5(14) . . ?
Li1 C10 Li1 68.6(4) . 7_666 ?
Li1 C10 Li3 145.7(7) . 4_656 ?
Li1 C10 Li3 145.7(7) 7_666 4_656 ?
Li3 C10 H10A 67.4(12) 4_656 . ?
Li3 C10 H10B 65.4(12) 4_656 . ?
Li3 C10 H10C 65.0(13) 4_656 . ?
H11A C11 H11B 104.5(13) . . ?
H11A C11 H11C 105.1(13) . . ?
H11B C11 H11C 104.3(14) . . ?
Li2 C11 H11A 99.5(9) 2_656 . ?
Li2 C11 H11A 155.1(9) . . ?
Li2 C11 H11B 96.7(10) . . ?
Li2 C11 H11B 85.7(10) 2_656 . ?
Li2 C11 H11C 81.8(10) . . ?
Li2 C11 H11C 149.9(10) 2_656 . ?
Li2 C11 Li2 68.76(8) . 2_656 ?
Li2 C11 Li3 68.20(7) 2_656 . ?
Li2 C11 Li3 68.60(7) . . ?
Li3 C11 H11A 86.8(9) . . ?
Li3 C11 H11B 153.1(10) . . ?
Li3 C11 H11C 95.9(10) . . ?
H12A C12 H12B 103.8(13) . . ?
H12A C12 H12C 98.9(14) . . ?
H12B C12 H12C 101.6(14) . . ?
Li2 C12 H12A 141.0(9) 2_656 . ?
Li2 C12 H12B 84.8(10) 2_656 . ?
Li2 C12 H12C 116.9(10) 2_656 . ?
Li3 C12 H12A 73.9(9) . . ?
Li3 C12 H12A 109.0(9) 2_656 . ?
Li3 C12 H12B 147.1(10) 2_656 . ?
Li3 C12 H12B 116.2(10) . . ?
Li3 C12 H12C 142.2(10) . . ?
Li3 C12 H12C 76.2(10) 2_656 . ?
Li3 C12 Li2 68.15(7) 2_656 2_656 ?
Li3 C12 Li2 68.37(7) . 2_656 ?
Li3 C12 Li3 71.73(8) . 2_656 ?
Cl1 Li1 Cl1 114.6(7) . 7_666 ?
Cl1 Li1 Li1 58.5(7) . 7_666 ?
Cl1 Li1 Li1 56.1(7) 7_666 7_666 ?
N1 Li1 Cl1 117.1(7) . 7_666 ?
N1 Li1 Cl1 109.8(7) . . ?
N1 Li1 C10 114.9(4) . 7_666 ?
N1 Li1 H10A 90.3(4) . . ?
N1 Li1 Li1 137.39(13) . 7_666 ?
N2 Li1 Cl1 113.5(7) . . ?
N2 Li1 Cl1 113.8(7) . 7_666 ?
N2 Li1 N1 84.57(7) . . ?
N2 Li1 C10 117.0(4) . 7_666 ?
N2 Li1 C10 112.5(4) . . ?
N2 Li1 H10A 101.6(4) . . ?
N2 Li1 Li1 137.99(13) . 7_666 ?
C10 Li1 N1 114.0(3) . . ?
C10 Li1 C10 111.4(4) . 7_666 ?
C10 Li1 H10A 134.6(6) 7_666 . ?
C10 Li1 H10A 25.9(5) . . ?
C10 Li1 Li1 56.2(4) . 7_666 ?
C10 Li1 Li1 55.3(4) 7_666 7_666 ?
Li1 Li1 H10A 80.4(5) 7_666 . ?
N3 Li2 C11 105.34(8) . . ?
N3 Li2 C11 106.03(8) . 2_656 ?
N3 Li2 H11C 89.2(4) . . ?
N3 Li2 C12 120.65(9) . 2_656 ?
N3 Li2 Li2 136.63(5) . 2_656 ?
N3 Li2 Li3 147.04(9) . 2_656 ?
N3 Li2 Li3 146.99(10) . . ?
C11 Li2 C11 106.20(8) . 2_656 ?
C11 Li2 H11C 24.3(4) . . ?
C11 Li2 H11C 129.0(4) 2_656 . ?
C11 Li2 C12 108.66(8) 2_656 2_656 ?
C11 Li2 C12 109.08(9) . 2_656 ?
C11 Li2 Li2 56.08(7) . 2_656 ?
C11 Li2 Li2 55.16(7) 2_656 2_656 ?
C11 Li2 Li3 105.58(9) 2_656 . ?
C11 Li2 Li3 106.32(9) . 2_656 ?
C11 Li2 Li3 56.21(7) . . ?
C11 Li2 Li3 55.95(6) 2_656 2_656 ?
C12 Li2 H11C 103.7(4) 2_656 . ?
C12 Li2 Li2 102.73(5) 2_656 2_656 ?
C12 Li2 Li3 55.49(7) 2_656 2_656 ?
C12 Li2 Li3 55.82(7) 2_656 . ?
Li2 Li2 H11C 80.2(4) 2_656 . ?
Li3 Li2 H11C 63.3(4) . . ?
Li3 Li2 H11C 123.7(4) 2_656 . ?
Li3 Li2 Li2 59.97(7) . 2_656 ?
Li3 Li2 Li2 59.94(7) 2_656 2_656 ?
Li3 Li2 Li3 62.76(9) . 2_656 ?
Cl1 Li3 H12A 94.0(8) 4_646 . ?
Cl1 Li3 Li2 137.1(7) 4_646 2_656 ?
Cl1 Li3 Li2 140.6(7) 4_646 . ?
Cl1 Li3 Li3 156.4(7) 4_646 2_656 ?
C10 Li3 H12A 97.4(6) 4_646 . ?
C10 Li3 Li2 137.1(3) 4_646 . ?
C10 Li3 Li2 138.5(4) 4_646 2_656 ?
C10 Li3 Li3 158.1(3) 4_646 2_656 ?
C11 Li3 Cl1 101.4(7) . 4_646 ?
C11 Li3 C10 99.7(3) . 4_646 ?
C11 Li3 H12A 131.2(4) . . ?
C11 Li3 Li2 55.19(7) . . ?
C11 Li3 Li2 55.85(7) . 2_656 ?
C11 Li3 Li3 102.17(5) . 2_656 ?
C12 Li3 Cl1 119.4(7) 2_656 4_646 ?
C12 Li3 Cl1 114.9(7) . 4_646 ?
C12 Li3 C10 117.3(4) 2_656 4_646 ?
C12 Li3 C10 118.5(3) . 4_646 ?
C12 Li3 C11 109.18(9) . . ?
C12 Li3 C11 108.32(9) 2_656 . ?
C12 Li3 C12 103.39(8) . 2_656 ?
C12 Li3 H12A 103.4(4) 2_656 . ?
C12 Li3 H12A 25.9(4) . . ?
C12 Li3 Li2 103.35(8) . . ?
C12 Li3 Li2 56.14(7) . 2_656 ?
C12 Li3 Li2 102.99(8) 2_656 2_656 ?
C12 Li3 Li2 56.03(7) 2_656 . ?
C12 Li3 Li3 53.93(7) 2_656 2_656 ?
C12 Li3 Li3 54.34(7) . 2_656 ?
Li2 Li3 H12A 125.4(4) . . ?
Li2 Li3 H12A 81.7(4) 2_656 . ?
Li2 Li3 Li2 60.09(9) . 2_656 ?
Li2 Li3 Li3 58.63(7) . 2_656 ?
Li2 Li3 Li3 58.61(7) 2_656 2_656 ?
Li3 Li3 H12A 68.7(4) 2_656 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 N2 -57.95(16) . . . . ?
N2 C6 C7 N3 170.21(9) . . . . ?
C1 N1 C3 C4 158.55(12) . . . . ?
C2 N1 C3 C4 -81.78(14) . . . . ?
C4 N2 C6 C7 -174.28(10) . . . . ?
C5 N2 C4 C3 -69.81(14) . . . . ?
C5 N2 C6 C7 64.20(13) . . . . ?
C6 N2 C4 C3 169.03(11) . . . . ?
C8 N3 C7 C6 -73.17(12) . . . . ?
C9 N3 C7 C6 167.33(9) . . . . ?
Li1 N1 C3 C4 33.34(14) . . . . ?
Li1 N2 C4 C3 46.08(13) . . . . ?
Li1 N2 C6 C7 -60.75(13) . . . . ?
Li2 N3 C7 C6 47.44(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/diethylether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_b0363_0m
_database_code_depnum_ccdc_archive 'CCDC 2021310'
loop_
_audit_author_name
_audit_author_address
'Lena Knauer'
;TU Dortmund
Germany
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H32 Cl2 Li2 O4'
_chemical_formula_sum            'C16 H32 Cl2 Li2 O4'
_chemical_formula_weight         373.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4887(17)
_cell_length_b                   11.075(3)
_cell_length_c                   9.7615(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.203(10)
_cell_angle_gamma                90
_cell_volume                     1021.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0926 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8480.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.874
_exptl_crystal_size_mid          0.703
_exptl_crystal_size_min          0.508
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9271
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS PHOTON100 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2117
_reflns_number_total             2470
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+0.5418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H5BC)=Sof(H5BD)=Sof(H8BC)=Sof(H8BD)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=1-FVAR(1)
 Sof(H5AA)=Sof(H5AB)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H8AA)=Sof(H8AB)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,
 H5BD), C6(H6A,H6B), C7(H7A,H7B), C8(H8AA,H8AB), C8(H8BC,H8BD), C9(H9A,H9B),
 C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.51975(4) 0.65156(3) 0.57137(4) 0.02870(12) Uani 1 1 d . . . . .
O1 O 0.19422(11) 0.55198(10) 0.40190(10) 0.0274(2) Uani 1 1 d . . . . .
O2 O 0.27433(12) 0.43919(9) 0.69380(10) 0.0268(2) Uani 1 1 d . . . . .
C1 C 0.10347(18) 0.45850(17) 0.33828(17) 0.0358(4) Uani 1 1 d . . . . .
H1A H 0.0112 0.4579 0.3781 0.043 Uiso 1 1 calc R U . . .
H1B H 0.1482 0.3782 0.3532 0.043 Uiso 1 1 calc R U . . .
C2 C 0.0831(2) 0.48765(19) 0.18497(17) 0.0412(5) Uani 1 1 d . . . . .
H2A H 0.0839 0.4133 0.1287 0.049 Uiso 1 1 calc R U . . .
H2B H -0.0069 0.5313 0.1614 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2093(2) 0.56703(17) 0.16389(17) 0.0385(4) Uani 1 1 d . . . . .
H3A H 0.2946 0.5182 0.1515 0.046 Uiso 1 1 calc R U . . .
H3B H 0.1897 0.6211 0.0836 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2257(2) 0.63760(16) 0.29714(16) 0.0345(4) Uani 1 1 d . . . . .
H4A H 0.3234 0.6689 0.3151 0.041 Uiso 1 1 calc R U . . .
H4B H 0.1589 0.7064 0.2939 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3456(2) 0.46910(15) 0.82661(16) 0.0381(4) Uani 1 1 d . . . . .
H5AA H 0.2900 0.5282 0.8755 0.046 Uiso 0.740(8) 1 calc R U P A 1
H5AB H 0.4407 0.5031 0.8168 0.046 Uiso 0.740(8) 1 calc R U P A 1
H5BC H 0.2759 0.5031 0.8856 0.046 Uiso 0.260(8) 1 calc R U P A 2
H5BD H 0.4174 0.5322 0.8144 0.046 Uiso 0.260(8) 1 calc R U P A 2
C6 C 0.3567(6) 0.3482(3) 0.9033(3) 0.0404(9) Uani 0.740(8) 1 d . . P A 1
H6A H 0.4496 0.3401 0.9574 0.048 Uiso 0.740(8) 1 calc R U P A 1
H6B H 0.2808 0.3404 0.9660 0.048 Uiso 0.740(8) 1 calc R U P A 1
C7 C 0.3398(3) 0.2542(2) 0.7896(3) 0.0309(7) Uani 0.740(8) 1 d . . P A 1
H7A H 0.4296 0.2406 0.7475 0.037 Uiso 0.740(8) 1 calc R U P A 1
H7B H 0.3047 0.1765 0.8232 0.037 Uiso 0.740(8) 1 calc R U P A 1
C8 C 0.23481(19) 0.31296(14) 0.69446(18) 0.0325(4) Uani 1 1 d . . . . .
H8AA H 0.2354 0.2779 0.6012 0.039 Uiso 0.740(8) 1 calc R U P A 1
H8AB H 0.1390 0.3033 0.7255 0.039 Uiso 0.740(8) 1 calc R U P A 1
H8BC H 0.2826 0.2657 0.6260 0.039 Uiso 0.260(8) 1 calc R U P A 2
H8BD H 0.1311 0.3019 0.6782 0.039 Uiso 0.260(8) 1 calc R U P A 2
C9 C 0.4188(9) 0.3598(10) 0.9000(11) 0.031(2) Uani 0.260(8) 1 d . . P A 2
H9A H 0.5076 0.3360 0.8613 0.037 Uiso 0.260(8) 1 calc R U P A 2
H9B H 0.4347 0.3701 1.0010 0.037 Uiso 0.260(8) 1 calc R U P A 2
C10 C 0.2954(9) 0.2777(7) 0.8562(10) 0.034(2) Uani 0.260(8) 1 d . . P A 2
H10A H 0.2195 0.2884 0.9183 0.041 Uiso 0.260(8) 1 calc R U P A 2
H10B H 0.3264 0.1923 0.8610 0.041 Uiso 0.260(8) 1 calc R U P A 2
Li1 Li 0.3526(3) 0.5011(2) 0.5286(3) 0.0245(5) 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
Cl1 Li1 2.313(3) . ?
Cl1 Li1 2.344(3) 3_666 ?
O1 C1 1.4498(19) . ?
O1 C4 1.4456(19) . ?
O1 Li1 1.941(3) . ?
O2 C5 1.445(2) . ?
O2 C8 1.4477(19) . ?
O2 Li1 1.959(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.514(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6 1.533(4) . ?
C5 C9 1.539(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.520(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.453(3) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C10 1.677(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.513(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
Li1 Cl1 2.344(3) 3_666 ?
Li1 Li1 2.903(5) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li1 Cl1 Li1 77.13(10) . 3_666 ?
C1 O1 Li1 117.44(12) . . ?
C4 O1 C1 108.56(12) . . ?
C4 O1 Li1 116.34(12) . . ?
C5 O2 C8 108.53(12) . . ?
C5 O2 Li1 118.46(13) . . ?
C8 O2 Li1 117.34(12) . . ?
O1 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
O1 C1 C2 106.66(14) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
C1 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 C1 102.97(14) . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C4 C3 C2 101.79(14) . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
O1 C4 C3 104.91(14) . . ?
O1 C4 H4A 110.8 . . ?
O1 C4 H4B 110.8 . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.8 . . ?
O2 C5 H5AA 110.9 . . ?
O2 C5 H5AB 110.9 . . ?
O2 C5 H5BC 109.0 . . ?
O2 C5 H5BD 109.0 . . ?
O2 C5 C6 104.09(18) . . ?
O2 C5 C9 113.1(4) . . ?
H5AA C5 H5AB 109.0 . . ?
H5BC C5 H5BD 107.8 . . ?
C6 C5 H5AA 110.9 . . ?
C6 C5 H5AB 110.9 . . ?
C9 C5 H5BC 109.0 . . ?
C9 C5 H5BD 109.0 . . ?
C5 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 109.0 . . ?
C7 C6 C5 104.1(2) . . ?
C7 C6 H6A 110.9 . . ?
C7 C6 H6B 110.9 . . ?
C6 C7 H7A 111.7 . . ?
C6 C7 H7B 111.7 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 C6 100.4(3) . . ?
C8 C7 H7A 111.7 . . ?
C8 C7 H7B 111.7 . . ?
O2 C8 C7 105.81(15) . . ?
O2 C8 H8AA 110.6 . . ?
O2 C8 H8AB 110.6 . . ?
O2 C8 H8BC 111.9 . . ?
O2 C8 H8BD 111.9 . . ?
O2 C8 C10 99.3(3) . . ?
C7 C8 H8AA 110.6 . . ?
C7 C8 H8AB 110.6 . . ?
H8AA C8 H8AB 108.7 . . ?
H8BC C8 H8BD 109.6 . . ?
C10 C8 H8BC 111.9 . . ?
C10 C8 H8BD 111.9 . . ?
C5 C9 H9A 113.3 . . ?
C5 C9 H9B 113.3 . . ?
H9A C9 H9B 110.6 . . ?
C10 C9 C5 92.1(6) . . ?
C10 C9 H9A 113.3 . . ?
C10 C9 H9B 113.3 . . ?
C8 C10 H10A 110.0 . . ?
C8 C10 H10B 110.0 . . ?
C9 C10 C8 108.5(6) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
Cl1 Li1 Cl1 102.87(10) . 3_666 ?
Cl1 Li1 Li1 51.92(8) . 3_666 ?
Cl1 Li1 Li1 50.96(8) 3_666 3_666 ?
O1 Li1 Cl1 110.09(11) . 3_666 ?
O1 Li1 Cl1 112.60(12) . . ?
O1 Li1 O2 107.28(13) . . ?
O1 Li1 Li1 125.69(15) . 3_666 ?
O2 Li1 Cl1 114.12(12) . . ?
O2 Li1 Cl1 109.83(12) . 3_666 ?
O2 Li1 Li1 126.83(16) . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 21.80(18) . . . . ?
O2 C5 C6 C7 20.5(4) . . . . ?
O2 C5 C9 C10 -41.1(8) . . . . ?
O2 C8 C10 C9 -28.2(8) . . . . ?
C1 O1 C4 C3 -25.06(17) . . . . ?
C1 C2 C3 C4 -35.82(17) . . . . ?
C2 C3 C4 O1 37.92(17) . . . . ?
C4 O1 C1 C2 1.88(17) . . . . ?
C5 O2 C8 C7 -29.3(2) . . . . ?
C5 O2 C8 C10 1.1(4) . . . . ?
C5 C6 C7 C8 -37.2(4) . . . . ?
C5 C9 C10 C8 39.2(8) . . . . ?
C6 C7 C8 O2 40.7(3) . . . . ?
C8 O2 C5 C6 4.5(3) . . . . ?
C8 O2 C5 C9 26.6(4) . . . . ?
Li1 O1 C1 C2 -132.68(14) . . . . ?
Li1 O1 C4 C3 110.07(15) . . . . ?
Li1 O2 C5 C6 -132.6(2) . . . . ?
Li1 O2 C5 C9 -110.5(4) . . . . ?
Li1 O2 C8 C7 108.3(2) . . . . ?
Li1 O2 C8 C10 138.7(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_monoklin
_database_code_depnum_ccdc_archive 'CCDC 2033358'
loop_
_audit_author_name
_audit_author_address
'Lena Knauer'
;TU Dortmund
Germany
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21.817 H49.451 Cl0.183 Li2 N4'
_chemical_formula_sum            'C21.81 H49.45 Cl0.19 Li2 N4'
_chemical_formula_weight         388.32
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3118(6)
_cell_length_b                   14.2665(9)
_cell_length_c                   11.2840(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.848(2)
_cell_angle_gamma                90
_cell_volume                     1280.63(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.8550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1260 before and 0.0418 after correction. The Ratio of minimum to maximum transmission is 0.9629. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             435
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26849
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5939
_reflns_number_total             6141
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2724 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6141
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+0.3103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Cl(H,H,H,H,H,H) groups
2. Restrained distances
 C12-H12C = C12-H12A = C12-H12B = C11-H11C = C11-H11A = C11-H11B
 0.98 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim C12: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.002 within 2A
Cl2 \\sim C11: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.002 within 2A
4. Others
 Sof(Cl2)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C11)=FVAR(1)
 Sof(Cl1)=1-FVAR(2)
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C12)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C13(H13), C14(H14)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.803(5) 0.532(2) 0.927(3) 0.024(2) Uani 0.087(5) 1 d . U P A 2
H11A H 0.506(3) 0.512(2) 0.556(3) 0.036 Uiso 0.904(5) 1 d D U P B 1
H11B H 0.611(4) 0.4306(19) 0.545(3) 0.036 Uiso 0.904(5) 1 d D U P B 1
H11C H 0.668(4) 0.531(2) 0.529(3) 0.036 Uiso 0.904(5) 1 d D U P B 1
H12A H 0.874(4) 0.5792(18) 0.934(3) 0.036 Uiso 0.913(5) 1 d D U P A 1
H12B H 0.748(4) 0.556(2) 0.950(3) 0.036 Uiso 0.913(5) 1 d D U P A 1
H12C H 0.801(4) 0.472(2) 0.976(3) 0.036 Uiso 0.913(5) 1 d D U P A 1
Cl2 Cl 0.625(5) 0.479(2) 0.568(3) 0.018(2) Uani 0.096(5) 1 d . U P A 2
N1 N 0.70650(18) 0.72576(11) 0.72365(14) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.9936(2) 0.63520(11) 0.68632(15) 0.0179(3) Uani 1 1 d . . . . .
N3 N 0.4751(2) 0.35061(12) 0.78858(16) 0.0190(3) Uani 1 1 d . . . . .
N4 N 0.80143(18) 0.28617(11) 0.79405(14) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.8602(2) 0.78175(12) 0.73245(16) 0.0150(3) Uani 1 1 d . . . . .
H1 H 0.9292 0.7803 0.8212 0.018 Uiso 1 1 calc R U . . .
C2 C 0.9672(2) 0.73633(12) 0.65715(16) 0.0152(3) Uani 1 1 d . . . . .
H2 H 0.9004 0.7407 0.5680 0.018 Uiso 1 1 calc R U . . .
C3 C 1.1292(2) 0.79260(14) 0.67159(19) 0.0223(4) Uani 1 1 d . . . . .
H3A H 1.1986 0.7908 0.7592 0.027 Uiso 1 1 calc R U . . .
H3B H 1.1947 0.7634 0.6208 0.027 Uiso 1 1 calc R U . . .
C4 C 1.0912(3) 0.89387(15) 0.6318(2) 0.0276(4) Uani 1 1 d . . . . .
H4A H 1.0265 0.8962 0.5431 0.033 Uiso 1 1 calc R U . . .
H4B H 1.1978 0.9285 0.6426 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9905(3) 0.93981(14) 0.7090(2) 0.0289(5) Uani 1 1 d . . . . .
H5A H 0.9635 1.0052 0.6810 0.035 Uiso 1 1 calc R U . . .
H5B H 1.0585 0.9413 0.7970 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8272(3) 0.88552(14) 0.6968(2) 0.0236(4) Uani 1 1 d . . . . .
H6A H 0.7545 0.8898 0.6103 0.028 Uiso 1 1 calc R U . . .
H6B H 0.7664 0.9147 0.7509 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5773(2) 0.73378(15) 0.60341(19) 0.0238(4) Uani 1 1 d . . . . .
H7A H 0.5286 0.7968 0.5948 0.036 Uiso 1 1 calc R U . . .
H7B H 0.4889 0.6873 0.5987 0.036 Uiso 1 1 calc R U . . .
H7C H 0.6285 0.7225 0.5366 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6321(3) 0.74980(16) 0.8229(2) 0.0263(4) Uani 1 1 d . . . . .
H8A H 0.5855 0.8133 0.8095 0.039 Uiso 1 1 calc R U . . .
H8B H 0.7189 0.7469 0.9030 0.039 Uiso 1 1 calc R U . . .
H8C H 0.5423 0.7052 0.8225 0.039 Uiso 1 1 calc R U . . .
C9 C 1.0278(3) 0.58399(16) 0.5840(2) 0.0277(4) Uani 1 1 d . . . . .
H9A H 0.9399 0.5979 0.5070 0.042 Uiso 1 1 calc R U . . .
H9B H 1.0292 0.5165 0.6006 0.042 Uiso 1 1 calc R U . . .
H9C H 1.1373 0.6032 0.5758 0.042 Uiso 1 1 calc R U . . .
C10 C 1.1276(3) 0.61639(16) 0.8011(2) 0.0267(4) Uani 1 1 d . . . . .
H10A H 1.2365 0.6330 0.7897 0.040 Uiso 1 1 calc R U . . .
H10B H 1.1272 0.5497 0.8218 0.040 Uiso 1 1 calc R U . . .
H10C H 1.1086 0.6539 0.8685 0.040 Uiso 1 1 calc R U . . .
C11 C 0.622(2) 0.4929(9) 0.5821(14) 0.021(2) Uani 0.904(5) 1 d D U P A 1
C12 C 0.8244(18) 0.5182(8) 0.9163(13) 0.0297(19) Uani 0.913(5) 1 d D U P A 1
C13 C 0.5033(2) 0.24923(13) 0.77552(16) 0.0157(3) Uani 1 1 d . . . . .
H13 H 0.4818 0.2368 0.6850 0.019 Uiso 1 1 calc R U . . .
C14 C 0.6877(2) 0.22364(13) 0.83814(16) 0.0153(3) Uani 1 1 d . . . . .
H14 H 0.7094 0.2366 0.9285 0.018 Uiso 1 1 calc R U . . .
C15 C 0.7190(3) 0.11892(14) 0.8260(2) 0.0266(4) Uani 1 1 d . . . . .
H15A H 0.8368 0.1039 0.8720 0.032 Uiso 1 1 calc R U . . .
H15B H 0.7019 0.1032 0.7378 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6000(4) 0.06006(15) 0.8769(2) 0.0350(5) Uani 1 1 d . . . . .
H16A H 0.6225 -0.0074 0.8684 0.042 Uiso 1 1 calc R U . . .
H16B H 0.6199 0.0739 0.9660 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4188(3) 0.08192(17) 0.8070(2) 0.0363(6) Uani 1 1 d . . . . .
H17A H 0.3426 0.0435 0.8402 0.044 Uiso 1 1 calc R U . . .
H17B H 0.3977 0.0662 0.7183 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3834(3) 0.18526(16) 0.8202(2) 0.0257(4) Uani 1 1 d . . . . .
H18A H 0.3947 0.1991 0.9082 0.031 Uiso 1 1 calc R U . . .
H18B H 0.2661 0.1991 0.7717 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3245(3) 0.3831(2) 0.6937(2) 0.0355(5) Uani 1 1 d . . . . .
H19A H 0.3307 0.3640 0.6117 0.053 Uiso 1 1 calc R U . . .
H19B H 0.3178 0.4516 0.6970 0.053 Uiso 1 1 calc R U . . .
H19C H 0.2243 0.3555 0.7089 0.053 Uiso 1 1 calc R U . . .
C20 C 0.4636(3) 0.37801(15) 0.9107(2) 0.0276(4) Uani 1 1 d . . . . .
H20A H 0.3584 0.3542 0.9219 0.041 Uiso 1 1 calc R U . . .
H20B H 0.4658 0.4465 0.9173 0.041 Uiso 1 1 calc R U . . .
H20C H 0.5590 0.3517 0.9748 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8222(3) 0.25853(15) 0.67336(19) 0.0232(4) Uani 1 1 d . . . . .
H21A H 0.8818 0.3082 0.6432 0.035 Uiso 1 1 calc R U . . .
H21B H 0.7115 0.2488 0.6138 0.035 Uiso 1 1 calc R U . . .
H21C H 0.8873 0.2003 0.6829 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9676(2) 0.29245(18) 0.8859(2) 0.0281(4) Uani 1 1 d . . . . .
H22A H 0.9549 0.3155 0.9645 0.042 Uiso 1 1 calc R U . . .
H22B H 1.0387 0.3358 0.8560 0.042 Uiso 1 1 calc R U . . .
H22C H 1.0199 0.2303 0.8983 0.042 Uiso 1 1 calc R U . . .
Li1 Li 0.7744(4) 0.5811(2) 0.7303(3) 0.0223(7) Uani 1 1 d . . . . .
Li2 Li 0.6884(4) 0.4243(2) 0.7660(3) 0.0217(7) 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
Cl1 Li1 2.27(4) . ?
Cl1 Li2 2.35(3) . ?
Cl2 Li1 2.38(3) . ?
Cl2 Li2 2.28(4) . ?
N1 C1 1.485(2) . ?
N1 C7 1.470(2) . ?
N1 C8 1.468(2) . ?
N1 Li1 2.135(4) . ?
N2 C2 1.482(2) . ?
N2 C9 1.462(3) . ?
N2 C10 1.468(2) . ?
N2 Li1 2.164(4) . ?
N3 C13 1.479(2) . ?
N3 C19 1.467(3) . ?
N3 C20 1.462(3) . ?
N3 Li2 2.138(4) . ?
N4 C14 1.487(2) . ?
N4 C21 1.475(2) . ?
N4 C22 1.469(2) . ?
N4 Li2 2.167(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.540(2) . ?
C1 C6 1.538(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.535(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.521(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.534(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.97(2) . ?
C11 H11B 0.98(2) . ?
C11 H11C 0.97(2) . ?
C11 Li1 2.181(14) . ?
C11 Li2 2.215(18) . ?
C12 H12A 0.96(2) . ?
C12 H12B 0.99(2) . ?
C12 H12C 0.99(2) . ?
C12 Li1 2.209(15) . ?
C12 Li2 2.199(13) . ?
C13 H13 1.0000 . ?
C13 C14 1.534(2) . ?
C13 C18 1.540(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.529(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.531(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.519(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Li1 H11C 2.30(3) . ?
Li1 H12A 2.20(3) . ?
Li1 Li2 2.418(4) . ?

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 Cl1 Li2 63.0(9) . . ?
Li2 Cl2 Li1 62.4(9) . . ?
C1 N1 Li1 107.70(14) . . ?
C7 N1 C1 113.80(14) . . ?
C7 N1 Li1 102.86(15) . . ?
C8 N1 C1 111.55(15) . . ?
C8 N1 C7 109.25(15) . . ?
C8 N1 Li1 111.36(16) . . ?
C2 N2 Li1 108.52(14) . . ?
C9 N2 C2 111.17(15) . . ?
C9 N2 C10 109.50(16) . . ?
C9 N2 Li1 111.87(15) . . ?
C10 N2 C2 113.55(15) . . ?
C10 N2 Li1 101.91(15) . . ?
C13 N3 Li2 107.94(14) . . ?
C19 N3 C13 111.28(18) . . ?
C19 N3 Li2 108.60(16) . . ?
C20 N3 C13 114.26(16) . . ?
C20 N3 C19 109.17(17) . . ?
C20 N3 Li2 105.29(16) . . ?
C14 N4 Li2 107.68(14) . . ?
C21 N4 C14 113.87(15) . . ?
C21 N4 Li2 105.68(14) . . ?
C22 N4 C14 111.07(15) . . ?
C22 N4 C21 109.23(15) . . ?
C22 N4 Li2 109.06(16) . . ?
N1 C1 H1 106.8 . . ?
N1 C1 C2 111.09(14) . . ?
N1 C1 C6 114.56(15) . . ?
C2 C1 H1 106.8 . . ?
C6 C1 H1 106.8 . . ?
C6 C1 C2 110.40(14) . . ?
N2 C2 C1 111.05(14) . . ?
N2 C2 H2 106.7 . . ?
N2 C2 C3 114.62(15) . . ?
C1 C2 H2 106.7 . . ?
C3 C2 C1 110.52(14) . . ?
C3 C2 H2 106.7 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.42(16) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C3 C4 C5 110.03(17) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.53(17) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 C1 112.12(17) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 100(3) . . ?
H11A C11 H11C 101(3) . . ?
H11B C11 H11C 104(3) . . ?
Li1 C11 H11A 112(2) . . ?
Li1 C11 H11B 145(3) . . ?
Li1 C11 H11C 85(2) . . ?
Li1 C11 Li2 66.7(5) . . ?
Li2 C11 H11A 112(2) . . ?
Li2 C11 H11B 88(2) . . ?
Li2 C11 H11C 143(3) . . ?
H12A C12 H12B 73(3) . . ?
H12A C12 H12C 128(3) . . ?
H12B C12 H12C 81(3) . . ?
Li1 C12 H12A 77(2) . . ?
Li1 C12 H12B 100(2) . . ?
Li1 C12 H12C 152(2) . . ?
Li2 C12 H12A 144(2) . . ?
Li2 C12 H12B 113(3) . . ?
Li2 C12 H12C 88(2) . . ?
Li2 C12 Li1 66.5(4) . . ?
N3 C13 H13 106.7 . . ?
N3 C13 C14 110.66(14) . . ?
N3 C13 C18 114.22(15) . . ?
C14 C13 H13 106.7 . . ?
C14 C13 C18 111.29(15) . . ?
C18 C13 H13 106.7 . . ?
N4 C14 C13 110.50(14) . . ?
N4 C14 H14 106.6 . . ?
N4 C14 C15 114.52(15) . . ?
C13 C14 H14 106.6 . . ?
C15 C14 C13 111.38(16) . . ?
C15 C14 H14 106.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.92(16) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.14(19) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 109.86(18) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C13 C18 H18A 109.1 . . ?
C13 C18 H18B 109.1 . . ?
C17 C18 C13 112.38(17) . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl1 Li1 Cl2 116.3(13) . . ?
Cl1 Li1 Li2 60.2(9) . . ?
H11C Li1 H12A 161.1(10) . . ?
Cl2 Li1 Li2 56.6(10) . . ?
N1 Li1 Cl1 106.6(7) . . ?
N1 Li1 H11C 104.1(8) . . ?
N1 Li1 H12A 93.7(8) . . ?
N1 Li1 Cl2 119.3(9) . . ?
N1 Li1 N2 83.05(13) . . ?
N1 Li1 C11 116.2(5) . . ?
N1 Li1 C12 113.7(3) . . ?
N1 Li1 Li2 144.33(19) . . ?
N2 Li1 Cl1 118.6(10) . . ?
N2 Li1 H11C 89.6(7) . . ?
N2 Li1 H12A 98.9(8) . . ?
N2 Li1 Cl2 109.1(10) . . ?
N2 Li1 C11 111.7(5) . . ?
N2 Li1 C12 115.1(4) . . ?
N2 Li1 Li2 132.62(18) . . ?
C11 Li1 H11C 24.7(6) . . ?
C11 Li1 H12A 138.7(8) . . ?
C11 Li1 C12 113.7(6) . . ?
C11 Li1 Li2 57.3(5) . . ?
C12 Li1 H11C 136.5(8) . . ?
C12 Li1 H12A 25.1(6) . . ?
C12 Li1 Li2 56.5(4) . . ?
Li2 Li1 H11C 80.2(7) . . ?
Li2 Li1 H12A 81.7(7) . . ?
Cl1 Li2 Li1 56.9(9) . . ?
Cl2 Li2 Cl1 117.3(12) . . ?
Cl2 Li2 Li1 60.9(8) . . ?
N3 Li2 Cl1 113.1(8) . . ?
N3 Li2 Cl2 108.8(11) . . ?
N3 Li2 N4 82.81(13) . . ?
N3 Li2 C11 109.8(5) . . ?
N3 Li2 C12 117.8(4) . . ?
N3 Li2 Li1 140.36(19) . . ?
N4 Li2 Cl1 114.7(9) . . ?
N4 Li2 Cl2 115.0(8) . . ?
N4 Li2 C11 121.2(4) . . ?
N4 Li2 C12 109.7(4) . . ?
N4 Li2 Li1 136.83(18) . . ?
C11 Li2 Li1 56.0(4) . . ?
C12 Li2 C11 112.7(5) . . ?
C12 Li2 Li1 56.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -49.20(18) . . . . ?
N1 C1 C2 C3 -177.57(14) . . . . ?
N1 C1 C6 C5 179.41(16) . . . . ?
N2 C2 C3 C4 176.16(16) . . . . ?
N3 C13 C14 N4 -51.76(18) . . . . ?
N3 C13 C14 C15 179.76(14) . . . . ?
N3 C13 C18 C17 -179.07(18) . . . . ?
N4 C14 C15 C16 178.35(18) . . . . ?
C1 C2 C3 C4 -57.4(2) . . . . ?
C2 C1 C6 C5 -54.3(2) . . . . ?
C2 C3 C4 C5 59.0(2) . . . . ?
C3 C4 C5 C6 -57.6(3) . . . . ?
C4 C5 C6 C1 56.1(3) . . . . ?
C6 C1 C2 N2 -177.43(15) . . . . ?
C6 C1 C2 C3 54.2(2) . . . . ?
C7 N1 C1 C2 -73.84(19) . . . . ?
C7 N1 C1 C6 52.1(2) . . . . ?
C8 N1 C1 C2 162.00(15) . . . . ?
C8 N1 C1 C6 -72.1(2) . . . . ?
C9 N2 C2 C1 155.51(15) . . . . ?
C9 N2 C2 C3 -78.37(19) . . . . ?
C10 N2 C2 C1 -80.48(18) . . . . ?
C10 N2 C2 C3 45.6(2) . . . . ?
C13 C14 C15 C16 -55.3(2) . . . . ?
C14 C13 C18 C17 -52.9(2) . . . . ?
C14 C15 C16 C17 59.4(2) . . . . ?
C15 C16 C17 C18 -59.5(2) . . . . ?
C16 C17 C18 C13 56.8(2) . . . . ?
C18 C13 C14 N4 -179.91(15) . . . . ?
C18 C13 C14 C15 51.61(19) . . . . ?
C19 N3 C13 C14 158.40(15) . . . . ?
C19 N3 C13 C18 -75.1(2) . . . . ?
C20 N3 C13 C14 -77.41(19) . . . . ?
C20 N3 C13 C18 49.1(2) . . . . ?
C21 N4 C14 C13 -80.96(18) . . . . ?
C21 N4 C14 C15 45.8(2) . . . . ?
C22 N4 C14 C13 155.22(16) . . . . ?
C22 N4 C14 C15 -78.0(2) . . . . ?
Li1 N1 C1 C2 39.51(18) . . . . ?
Li1 N1 C1 C6 165.45(16) . . . . ?
Li1 N2 C2 C1 32.07(18) . . . . ?
Li1 N2 C2 C3 158.19(15) . . . . ?
Li2 N3 C13 C14 39.33(18) . . . . ?
Li2 N3 C13 C18 165.86(16) . . . . ?
Li2 N4 C14 C13 35.87(18) . . . . ?
Li2 N4 C14 C15 162.62(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
