# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_XXVI_List1_74_Price_833
_database_code_depnum_ccdc_archive 'CCDC 1464098'
loop_
_citation_id
_citation_doi
_citation_year
1 10.5517/ccdc.6bt.s18.xxvi.l1 2016
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_database_code_CSD               UNKNWN
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   18.05
_cell_length_b                   12.9145
_cell_length_c                   24.4181
_cell_angle_alpha                90
_cell_angle_beta                 92.7618
_cell_angle_gamma                90
_cell_volume                     5685.41
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.433361 1.04476 0.298521
C2 C 0.37814 0.998825 0.264183
C3 C 0.374226 0.890316 0.264706
C4 C 0.42355 0.831371 0.297406
C5 C 0.478172 0.879407 0.330302
C6 C 0.482946 0.986922 0.330979
C7 C 0.331492 1.07674 0.231549
C8 C 0.258096 1.10247 0.143565
C9 C 0.224368 1.0498 0.0991136
C10 C 0.18789 1.10691 0.0556361
C11 C 0.183866 1.21702 0.0590193
C12 C 0.217422 1.26667 0.105512
C13 C 0.253675 1.21211 0.146706
C14 C 0.154934 1.05753 0.00860161
C15 C 0.119579 1.11428 -0.0324174
C16 C 0.115175 1.22318 -0.0287423
C17 C 0.146816 1.27327 0.0161219
C18 C 0.231032 0.935063 0.0943256
C19 C 0.175186 0.869958 0.111679
C20 C 0.182607 0.760768 0.107362
C21 C 0.245294 0.718915 0.0870056
C22 C 0.304191 0.781592 0.0700621
C23 C 0.297053 0.891325 0.0739598
C24 C 0.369474 0.738577 0.0496018
C25 C 0.425907 0.801072 0.0334229
C26 C 0.418911 0.909693 0.03694
C27 C 0.356212 0.953809 0.0565486
C28 C 0.0461939 0.86931 0.143315
C29 C -0.0138035 0.935846 0.166262
C30 C -0.0282972 1.04156 0.15839
C31 C -0.0879409 1.08944 0.182296
C32 C -0.134161 1.0328 0.21482
C33 C -0.12134 0.927534 0.22298
C34 C -0.0623185 0.880513 0.198611
O1 O 0.331001 1.16676 0.247122
O2 O 0.033377 0.777426 0.135322
CL1 Cl 0.306438 0.820317 0.227049
CL2 Cl 0.0246944 1.11961 0.117241
N1 N 0.296049 1.04339 0.184107
N2 N 0.112988 0.914903 0.134567
H1 H -0.0976338 1.17121 0.17481
H2 H -0.180277 1.07106 0.233388
H3 H -0.157333 0.882193 0.248048
H4 H -0.0519282 0.79822 0.203452
H5 H 0.118271 0.991183 0.143372
H6 H 0.137834 0.712358 0.120252
H7 H 0.250415 0.63526 0.0840284
H8 H 0.374009 0.6548 0.0469856
H9 H 0.475804 0.767343 0.017816
H10 H 0.46351 0.958944 0.0238402
H11 H 0.351143 1.03744 0.0587213
H12 H 0.158022 0.973824 0.00549308
H13 H 0.0946514 1.07498 -0.0680575
H14 H 0.0868771 1.26696 -0.0614505
H15 H 0.144062 1.35712 0.0194145
H16 H 0.214327 1.35055 0.10834
H17 H 0.279165 1.2505 0.182132
H18 H 0.299743 0.967089 0.175166
H19 H 0.43528 1.1287 0.29864
H20 H 0.525073 1.02564 0.356743
H21 H 0.516435 0.832607 0.355466
H22 H 0.418212 0.747729 0.296854
####################################################################### 
# 
# 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_LCydimer
_database_code_depnum_ccdc_archive 'CCDC 1864092'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[LCy.LiCl]2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H100 Cl2 Li2 N4 P4'
_chemical_formula_sum            'C74 H100 Cl2 Li2 N4 P4'
_chemical_formula_weight         1254.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.437(1)
_cell_length_b                   16.826(1)
_cell_length_c                   19.843(1)
_cell_angle_alpha                90
_cell_angle_beta                 90.720(1)
_cell_angle_gamma                90
_cell_volume                     3484.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5550
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.229
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.807348
_exptl_absorpt_correction_T_max  1.17351
_exptl_absorpt_process_details   DENZO/SCALEPACK

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13874
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             6090
_reflns_number_gt                3565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.9330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6090
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.0982
_refine_ls_wR_factor_ref         0.1912
_refine_ls_wR_factor_gt          0.1580
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.08094(14) 0.42961(9) 0.44421(7) 0.0346(4) Uani 1 1 d . . . . .
P1 P 0.13847(15) 0.58140(9) 0.29689(7) 0.0280(4) Uani 1 1 d . . . . .
P2 P 0.25160(18) 0.23071(10) 0.43792(9) 0.0406(4) Uani 1 1 d . . . . .
N1 N 0.1707(4) 0.5788(3) 0.3748(2) 0.0272(11) Uani 1 1 d . . . . .
N2 N 0.2932(5) 0.4569(3) 0.4427(2) 0.0311(12) Uani 1 1 d . . . . .
C1 C 0.3683(5) 0.5159(3) 0.4191(3) 0.0279(13) Uani 1 1 d . . . . .
C2 C 0.4998(6) 0.5064(4) 0.4110(3) 0.0365(16) Uani 1 1 d . . . . .
H2 H 0.5507 0.5487 0.3943 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5546(6) 0.4342(4) 0.4279(3) 0.0386(16) Uani 1 1 d . . . . .
H3 H 0.6443 0.4266 0.4238 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4783(6) 0.3737(4) 0.4505(3) 0.0358(15) Uani 1 1 d . . . . .
H4 H 0.5147 0.3232 0.4606 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3465(6) 0.3864(3) 0.4585(3) 0.0293(14) Uani 1 1 d . . . . .
C6 C 0.3001(5) 0.5922(3) 0.4018(3) 0.0320(14) Uani 1 1 d . . . . .
H6A H 0.2949 0.6256 0.4427 0.038 Uiso 1 1 calc R U . . .
H6B H 0.3506 0.6217 0.3680 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2580(6) 0.3248(3) 0.4860(3) 0.0372(15) Uani 1 1 d . . . . .
H7A H 0.1706 0.3475 0.4874 0.045 Uiso 1 1 calc R U . . .
H7B H 0.2847 0.3127 0.5329 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2052(6) 0.6707(3) 0.2574(3) 0.0309(14) Uani 1 1 d . . . . .
H8 H 0.3000 0.6622 0.2582 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1847(6) 0.7456(3) 0.2986(3) 0.0390(16) Uani 1 1 d . . . . .
H9A H 0.2057 0.7349 0.3465 0.047 Uiso 1 1 calc R U . . .
H9B H 0.0936 0.7618 0.2955 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2694(6) 0.8128(4) 0.2727(3) 0.0391(16) Uani 1 1 d . . . . .
H10A H 0.3607 0.7980 0.2786 0.047 Uiso 1 1 calc R U . . .
H10B H 0.2538 0.8616 0.2993 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2404(7) 0.8288(4) 0.1982(3) 0.0441(17) Uani 1 1 d . . . . .
H11A H 0.1519 0.8494 0.1933 0.053 Uiso 1 1 calc R U . . .
H11B H 0.2998 0.8701 0.1815 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2542(7) 0.7546(4) 0.1562(3) 0.0516(19) Uani 1 1 d . . . . .
H12A H 0.3451 0.7378 0.1565 0.062 Uiso 1 1 calc R U . . .
H12B H 0.2287 0.7663 0.1091 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1715(7) 0.6868(4) 0.1830(3) 0.0397(16) Uani 1 1 d . . . . .
H13A H 0.1863 0.6381 0.1561 0.048 Uiso 1 1 calc R U . . .
H13B H 0.0797 0.7011 0.1786 0.048 Uiso 1 1 calc R U . . .
C14 C -0.0341(5) 0.5747(3) 0.2914(3) 0.0306(14) Uani 1 1 d . . . . .
H14 H -0.0573 0.5277 0.3195 0.037 Uiso 1 1 calc R U . . .
C15 C -0.0940(6) 0.5584(4) 0.2212(3) 0.0384(16) Uani 1 1 d . . . . .
H15A H -0.0780 0.6043 0.1912 0.046 Uiso 1 1 calc R U . . .
H15B H -0.0535 0.5109 0.2012 0.046 Uiso 1 1 calc R U . . .
C16 C -0.2381(6) 0.5448(4) 0.2268(3) 0.0429(17) Uani 1 1 d . . . . .
H16A H -0.2751 0.5361 0.1812 0.052 Uiso 1 1 calc R U . . .
H16B H -0.2534 0.4963 0.2538 0.052 Uiso 1 1 calc R U . . .
C17 C -0.3051(6) 0.6141(4) 0.2593(3) 0.0401(16) Uani 1 1 d . . . . .
H17A H -0.3971 0.6015 0.2645 0.048 Uiso 1 1 calc R U . . .
H17B H -0.2981 0.6615 0.2301 0.048 Uiso 1 1 calc R U . . .
C18 C -0.2454(6) 0.6319(4) 0.3283(3) 0.0439(17) Uani 1 1 d . . . . .
H18A H -0.2865 0.6798 0.3474 0.053 Uiso 1 1 calc R U . . .
H18B H -0.2617 0.5868 0.3590 0.053 Uiso 1 1 calc R U . . .
C19 C -0.1023(6) 0.6457(4) 0.3239(3) 0.0368(15) Uani 1 1 d . . . . .
H19A H -0.0665 0.6545 0.3697 0.044 Uiso 1 1 calc R U . . .
H19B H -0.0863 0.6941 0.2969 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1988(6) 0.4982(3) 0.2463(3) 0.0336(14) Uani 1 1 d . . . . .
H20 H 0.1609 0.5024 0.1999 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1537(6) 0.4192(3) 0.2778(3) 0.0354(15) Uani 1 1 d . . . . .
H21A H 0.1800 0.4179 0.3259 0.043 Uiso 1 1 calc R U . . .
H21B H 0.0590 0.4168 0.2756 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2086(6) 0.3469(4) 0.2422(3) 0.0423(17) Uani 1 1 d . . . . .
H22A H 0.1823 0.2982 0.2664 0.051 Uiso 1 1 calc R U . . .
H22B H 0.1726 0.3441 0.1959 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3536(7) 0.3495(4) 0.2389(3) 0.0454(17) Uani 1 1 d . . . . .
H23A H 0.3848 0.3032 0.2131 0.055 Uiso 1 1 calc R U . . .
H23B H 0.3905 0.3465 0.2850 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3973(6) 0.4258(4) 0.2051(3) 0.0416(16) Uani 1 1 d . . . . .
H24A H 0.3675 0.4259 0.1576 0.050 Uiso 1 1 calc R U . . .
H24B H 0.4922 0.4276 0.2054 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3459(5) 0.4995(4) 0.2406(3) 0.0348(15) Uani 1 1 d . . . . .
H25A H 0.3719 0.5474 0.2153 0.042 Uiso 1 1 calc R U . . .
H25B H 0.3845 0.5029 0.2864 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1310(6) 0.1797(4) 0.4898(3) 0.0426(17) Uani 1 1 d . . . . .
C27 C 0.0114(7) 0.2153(4) 0.4970(4) 0.0513(18) Uani 1 1 d . . . . .
H27 H -0.0053 0.2651 0.4761 0.062 Uiso 1 1 calc R U . . .
C28 C -0.0827(7) 0.1791(5) 0.5340(4) 0.060(2) Uani 1 1 d . . . . .
H28 H -0.1639 0.2040 0.5383 0.072 Uiso 1 1 calc R U . . .
C29 C -0.0598(8) 0.1066(5) 0.5651(4) 0.060(2) Uani 1 1 d . . . . .
H29 H -0.1240 0.0822 0.5916 0.073 Uiso 1 1 calc R U . . .
C30 C 0.0582(8) 0.0704(5) 0.5569(4) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.0738 0.0199 0.5768 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1527(7) 0.1063(4) 0.5204(3) 0.0481(18) Uani 1 1 d . . . . .
H31 H 0.2335 0.0810 0.5160 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3968(6) 0.1780(4) 0.4660(3) 0.0384(16) Uani 1 1 d . . . . .
C33 C 0.4476(7) 0.1803(4) 0.5308(3) 0.0464(18) Uani 1 1 d . . . . .
H33 H 0.4070 0.2121 0.5639 0.056 Uiso 1 1 calc R U . . .
C34 C 0.5555(7) 0.1377(4) 0.5483(3) 0.0517(19) Uani 1 1 d . . . . .
H34 H 0.5896 0.1411 0.5929 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6136(7) 0.0905(4) 0.5016(4) 0.0503(18) Uani 1 1 d . . . . .
H35 H 0.6870 0.0600 0.5137 0.060 Uiso 1 1 calc R U . . .
C36 C 0.5656(7) 0.0877(4) 0.4378(4) 0.0534(19) Uani 1 1 d . . . . .
H36 H 0.6061 0.0551 0.4052 0.064 Uiso 1 1 calc R U . . .
C37 C 0.4587(6) 0.1313(4) 0.4193(3) 0.0442(17) Uani 1 1 d . . . . .
H37 H 0.4276 0.1292 0.3742 0.053 Uiso 1 1 calc R U . . .
Li1 Li 0.1018(10) 0.5063(6) 0.4493(5) 0.034(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Li1 2.305(10) . ?
Cl1 Li1 2.385(10) 3_566 ?
P1 N1 1.579(4) . ?
P1 C14 1.806(6) . ?
P1 C8 1.836(6) . ?
P1 C20 1.838(6) . ?
P2 C32 1.836(6) . ?
P2 C26 1.848(7) . ?
P2 C7 1.849(6) . ?
N1 C6 1.464(7) . ?
N1 Li1 2.052(11) . ?
N2 C5 1.346(7) . ?
N2 C1 1.352(7) . ?
N2 Li1 2.169(11) . ?
C1 C2 1.393(8) . ?
C1 C6 1.506(8) . ?
C2 C3 1.382(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(8) . ?
C4 H4 0.9500 . ?
C5 C7 1.495(8) . ?
C6 Li1 2.703(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.519(8) . ?
C8 C13 1.537(8) . ?
C8 H8 1.0000 . ?
C9 C10 1.528(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.510(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.530(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.536(8) . ?
C14 C15 1.544(8) . ?
C14 H14 1.0000 . ?
C15 C16 1.527(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.507(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.515(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.540(8) . ?
C20 C21 1.544(8) . ?
C20 H20 1.0000 . ?
C21 C22 1.522(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.516(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.393(9) . ?
C26 C27 1.394(9) . ?
C27 C28 1.377(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.382(8) . ?
C32 C33 1.384(8) . ?
C33 C34 1.376(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.357(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
Li1 Cl1 2.385(10) 3_566 ?
Li1 Li1 2.95(2) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li1 Cl1 Li1 78.1(4) . 3_566 ?
N1 P1 C14 104.9(3) . . ?
N1 P1 C8 111.3(3) . . ?
C14 P1 C8 114.1(3) . . ?
N1 P1 C20 116.3(3) . . ?
C14 P1 C20 105.6(3) . . ?
C8 P1 C20 104.8(3) . . ?
C32 P2 C26 99.9(3) . . ?
C32 P2 C7 103.4(3) . . ?
C26 P2 C7 97.6(3) . . ?
C6 N1 P1 122.5(4) . . ?
C6 N1 Li1 99.1(4) . . ?
P1 N1 Li1 130.5(4) . . ?
C5 N2 C1 119.3(5) . . ?
C5 N2 Li1 134.6(5) . . ?
C1 N2 Li1 106.1(5) . . ?
N2 C1 C2 122.1(6) . . ?
N2 C1 C6 115.6(5) . . ?
C2 C1 C6 122.4(5) . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N2 C5 C4 120.7(6) . . ?
N2 C5 C7 116.1(5) . . ?
C4 C5 C7 123.2(5) . . ?
N1 C6 C1 112.5(5) . . ?
N1 C6 Li1 48.6(3) . . ?
C1 C6 Li1 80.0(4) . . ?
N1 C6 H6A 109.1 . . ?
C1 C6 H6A 109.1 . . ?
Li1 C6 H6A 88.1 . . ?
N1 C6 H6B 109.1 . . ?
C1 C6 H6B 109.1 . . ?
Li1 C6 H6B 156.9 . . ?
H6A C6 H6B 107.8 . . ?
C5 C7 P2 115.1(4) . . ?
C5 C7 H7A 108.5 . . ?
P2 C7 H7A 108.5 . . ?
C5 C7 H7B 108.5 . . ?
P2 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C13 109.8(5) . . ?
C9 C8 P1 113.1(4) . . ?
C13 C8 P1 118.1(4) . . ?
C9 C8 H8 104.8 . . ?
C13 C8 H8 104.8 . . ?
P1 C8 H8 104.8 . . ?
C8 C9 C10 110.3(5) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 110.3(5) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 111.6(5) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.6(5) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C8 109.9(5) . . ?
C12 C13 H13A 109.7 . . ?
C8 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C8 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C19 C14 C15 109.4(5) . . ?
C19 C14 P1 113.2(4) . . ?
C15 C14 P1 117.2(4) . . ?
C19 C14 H14 105.3 . . ?
C15 C14 H14 105.3 . . ?
P1 C14 H14 105.3 . . ?
C16 C15 C14 110.4(5) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 112.2(5) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 110.4(5) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 111.7(5) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C14 111.6(5) . . ?
C18 C19 H19A 109.3 . . ?
C14 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C14 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C25 C20 C21 110.5(5) . . ?
C25 C20 P1 112.2(4) . . ?
C21 C20 P1 109.0(4) . . ?
C25 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
P1 C20 H20 108.3 . . ?
C22 C21 C20 112.5(5) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 112.3(5) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 110.4(5) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 111.9(5) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C20 112.3(5) . . ?
C24 C25 H25A 109.1 . . ?
C20 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C20 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C31 C26 C27 118.5(7) . . ?
C31 C26 P2 123.2(5) . . ?
C27 C26 P2 118.3(5) . . ?
C28 C27 C26 120.7(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.4(8) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 118.9(7) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 C29 121.0(7) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C26 120.5(7) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C37 C32 C33 117.5(6) . . ?
C37 C32 P2 117.5(5) . . ?
C33 C32 P2 125.0(5) . . ?
C34 C33 C32 121.5(6) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 119.4(7) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 121.1(7) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C32 120.5(6) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?
N1 Li1 N2 81.6(4) . . ?
N1 Li1 Cl1 126.8(5) . . ?
N2 Li1 Cl1 123.0(5) . . ?
N1 Li1 Cl1 114.0(5) . 3_566 ?
N2 Li1 Cl1 108.8(4) . 3_566 ?
Cl1 Li1 Cl1 101.9(4) . 3_566 ?
N1 Li1 C6 32.3(2) . . ?
N2 Li1 C6 58.3(3) . . ?
Cl1 Li1 C6 157.1(4) . . ?
Cl1 Li1 C6 98.4(4) 3_566 . ?
N1 Li1 Li1 142.6(7) . 3_566 ?
N2 Li1 Li1 133.2(6) . 3_566 ?
Cl1 Li1 Li1 52.2(3) . 3_566 ?
Cl1 Li1 Li1 49.8(3) 3_566 3_566 ?
C6 Li1 Li1 146.8(6) . 3_566 ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4

