#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:55:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178630 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/41/4074184.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4074184
loop_
_publ_author_name
'Cantat, Thibault'
'Ricard, Louis'
'Le Floch, Pascal'
'Mézailles, Nicolas'
_publ_section_title
;
 Phosphorus-Stabilized Geminal Dianions
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4965
_journal_paper_doi               10.1021/om060450l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C82 H70 Li4 N6 P4 S8'
_chemical_formula_weight         1547.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1560(10)
_cell_length_b                   19.2100(10)
_cell_length_c                   24.0370(10)
_cell_measurement_reflns_used    10269
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     7953.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19119
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_correction_T_min  0.9328
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         .536
_refine_diff_density_min         -.586
_refine_diff_density_rms         .055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         11618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0689P)²+8.1025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                9088
_reflns_number_total             11618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060450lsi20060523_093211.cif
_cod_data_source_block           cs2carb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C2/c     '
_cod_database_code               4074184
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.10245(2) -0.01635(3) 0.358135(19) 0.03627(11) Uani 1 1 d . . .
S2 S 0.11002(3) -0.03500(3) 0.238667(19) 0.03534(11) Uani 1 1 d . . .
S3 S 0.30071(3) 0.00446(3) 0.47224(2) 0.04651(13) Uani 1 1 d . B .
S4 S 0.29148(5) -0.13154(4) 0.24176(3) 0.0681(2) Uani 1 1 d . A .
P1 P 0.27896(3) -0.06938(3) 0.41146(2) 0.03312(11) Uani 1 1 d . . .
P2 P 0.29462(3) -0.04623(3) 0.28682(2) 0.03780(12) Uani 1 1 d . . .
N1 N 0.0000 -0.20001(15) 0.2500 0.0634(8) Uani 1 2 d S . .
N2 N 0.11227(12) 0.06809(11) 0.48984(9) 0.0551(5) Uani 1 1 d . B .
C1 C 0.15903(10) -0.03277(9) 0.31332(7) 0.0307(3) Uani 1 1 d . A .
C2 C 0.23903(10) -0.04523(9) 0.33612(8) 0.0326(3) Uani 1 1 d . A .
C3 C 0.21666(10) -0.13753(9) 0.42523(8) 0.0320(3) Uani 1 1 d . . .
C4 C 0.17666(11) -0.18339(11) 0.38162(8) 0.0393(4) Uani 1 1 d . . .
H4 H 0.1787 -0.1780 0.3429 0.047 Uiso 1 1 calc R . .
C5 C 0.13345(13) -0.23732(11) 0.39447(10) 0.0468(5) Uani 1 1 d . . .
H5 H 0.1060 -0.2686 0.3645 0.056 Uiso 1 1 calc R . .
C6 C 0.13056(12) -0.24531(12) 0.45097(10) 0.0479(5) Uani 1 1 d . . .
H6 H 0.1010 -0.2821 0.4598 0.058 Uiso 1 1 calc R . .
C7 C 0.17022(12) -0.20029(12) 0.49419(9) 0.0461(5) Uani 1 1 d . . .
H7 H 0.1683 -0.2061 0.5330 0.055 Uiso 1 1 calc R . .
C8 C 0.21317(11) -0.14616(11) 0.48181(8) 0.0384(4) Uani 1 1 d . . .
H8 H 0.2402 -0.1149 0.5120 0.046 Uiso 1 1 calc R . .
C9 C 0.36970(11) -0.11719(12) 0.42213(10) 0.0451(5) Uani 1 1 d . . .
C10 C 0.36881(14) -0.18174(12) 0.39659(13) 0.0575(6) Uani 1 1 d . . .
H10 H 0.3219 -0.1996 0.3703 0.069 Uiso 1 1 calc R . .
C11 C 0.43730(18) -0.22067(16) 0.40954(18) 0.0848(11) Uani 1 1 d . . .
H11 H 0.4365 -0.2656 0.3928 0.102 Uiso 1 1 calc R . .
C12 C 0.50499(17) -0.1944(2) 0.44600(19) 0.0975(14) Uani 1 1 d . . .
H12 H 0.5513 -0.2211 0.4545 0.117 Uiso 1 1 calc R . .
C13 C 0.50677(15) -0.1300(2) 0.47049(16) 0.0851(11) Uani 1 1 d . . .
H13 H 0.5545 -0.1116 0.4951 0.102 Uiso 1 1 calc R . .
C14 C 0.43907(12) -0.09117(16) 0.45957(11) 0.0585(7) Uani 1 1 d . . .
H14 H 0.4402 -0.0470 0.4776 0.070 Uiso 1 1 calc R . .
C15 C 0.3914(8) -0.0316(9) 0.3203(7) 0.035(2) Uani 0.52(4) 1 d P A 1
C16 C 0.4525(10) -0.0690(11) 0.3115(8) 0.055(3) Uani 0.52(4) 1 d P A 1
H16 H 0.4414 -0.1100 0.2881 0.065 Uiso 0.52(4) 1 calc PR A 1
C17 C 0.5288(9) -0.0484(12) 0.3356(9) 0.068(4) Uani 0.52(4) 1 d P A 1
H17 H 0.5688 -0.0743 0.3274 0.082 Uiso 0.52(4) 1 calc PR A 1
C18 C 0.5480(9) 0.0093(13) 0.3715(7) 0.070(6) Uani 0.52(4) 1 d P A 1
H18 H 0.6009 0.0214 0.3895 0.084 Uiso 0.52(4) 1 calc PR A 1
C19 C 0.4906(10) 0.0493(11) 0.3812(8) 0.059(3) Uani 0.52(4) 1 d P A 1
H19 H 0.5029 0.0901 0.4047 0.071 Uiso 0.52(4) 1 calc PR A 1
C20 C 0.4143(7) 0.0285(10) 0.3559(8) 0.051(3) Uani 0.52(4) 1 d P A 1
H20 H 0.3747 0.0562 0.3628 0.061 Uiso 0.52(4) 1 calc PR A 1
C15A C 0.3974(6) -0.0139(8) 0.3327(6) 0.0268(18) Uani 0.48(4) 1 d P A 2
C16A C 0.4578(10) -0.0496(10) 0.3247(8) 0.050(3) Uani 0.48(4) 1 d P A 2
H16A H 0.4491 -0.0905 0.3013 0.060 Uiso 0.48(4) 1 calc PR A 2
C17A C 0.5341(6) -0.0247(12) 0.3521(8) 0.066(5) Uani 0.48(4) 1 d P A 2
H17A H 0.5772 -0.0489 0.3472 0.079 Uiso 0.48(4) 1 calc PR A 2
C18A C 0.5456(10) 0.0339(15) 0.3856(10) 0.075(6) Uani 0.48(4) 1 d P A 2
H18A H 0.5969 0.0505 0.4039 0.090 Uiso 0.48(4) 1 calc PR A 2
C19A C 0.4834(11) 0.0695(11) 0.3932(7) 0.057(3) Uani 0.48(4) 1 d P A 2
H19A H 0.4918 0.1107 0.4164 0.068 Uiso 0.48(4) 1 calc PR A 2
C20A C 0.4064(7) 0.0442(8) 0.3661(6) 0.037(2) Uani 0.48(4) 1 d P A 2
H20A H 0.3629 0.0674 0.3714 0.044 Uiso 0.48(4) 1 calc PR A 2
C21 C 0.26878(11) 0.03212(12) 0.24132(9) 0.0454(5) Uani 1 1 d . A .
C22 C 0.27820(14) 0.03055(19) 0.18614(12) 0.0711(9) Uani 1 1 d . . .
H22 H 0.2914 -0.0116 0.1709 0.085 Uiso 1 1 calc R A .
C23 C 0.26798(19) 0.0917(3) 0.15353(17) 0.1078(17) Uani 1 1 d . A .
H23 H 0.2742 0.0909 0.1157 0.129 Uiso 1 1 calc R . .
C24 C 0.24953(17) 0.1518(2) 0.1744(2) 0.1140(18) Uani 1 1 d . . .
H24 H 0.2429 0.1929 0.1514 0.137 Uiso 1 1 calc R A .
C25 C 0.24026(14) 0.15415(15) 0.22891(18) 0.0860(12) Uani 1 1 d . A .
H25 H 0.2275 0.1969 0.2435 0.103 Uiso 1 1 calc R . .
C26 C 0.24946(12) 0.09385(12) 0.26312(13) 0.0565(6) Uani 1 1 d . . .
H26 H 0.2426 0.0952 0.3007 0.068 Uiso 1 1 calc R A .
C27 C -0.05165(14) -0.23584(14) 0.26722(13) 0.0595(6) Uani 1 1 d . . .
H27 H -0.0892 -0.2110 0.2794 0.071 Uiso 1 1 calc R . .
C28 C -0.05290(16) -0.30808(15) 0.26813(12) 0.0656(7) Uani 1 1 d . . .
H28 H -0.0901 -0.3321 0.2812 0.079 Uiso 1 1 calc R . .
C29 C 0.0000 -0.34390(19) 0.2500 0.0708(12) Uani 1 2 d S . .
H29 H 0.0000 -0.3934 0.2500 0.085 Uiso 1 2 calc SR . .
C30 C 0.0387(2) 0.08857(17) 0.46928(18) 0.0838(10) Uani 1 1 d . . .
H30 H 0.0167 0.0964 0.4283 0.101 Uiso 1 1 calc R . .
C31 C -0.0071(3) 0.0989(2) 0.5042(3) 0.128(2) Uani 1 1 d . . .
H31 H -0.0595 0.1134 0.4880 0.154 Uiso 1 1 calc R . .
C32 C 0.0254(4) 0.0877(2) 0.5640(3) 0.142(3) Uani 1 1 d . . .
H32 H -0.0045 0.0951 0.5896 0.171 Uiso 1 1 calc R . .
C33 C 0.0999(4) 0.0660(3) 0.58548(19) 0.1265(19) Uani 1 1 d . . .
H33 H 0.1231 0.0580 0.6263 0.152 Uiso 1 1 calc R . .
C34 C 0.1419(2) 0.0555(2) 0.54679(13) 0.0808(9) Uani 1 1 d . . .
H34 H 0.1937 0.0388 0.5617 0.097 Uiso 1 1 calc R . .
N3 N 0.2031(3) 0.1606(3) 0.4172(3) 0.038(3) Uani 0.360(11) 1 d PG B 1
C35 C 0.2746(4) 0.1727(4) 0.4091(4) 0.061(3) Uani 0.360(11) 1 d PG B 1
H35 H 0.3075 0.1346 0.4080 0.073 Uiso 0.360(11) 1 calc PR B 1
C36 C 0.2978(4) 0.2403(4) 0.4027(4) 0.082(4) Uani 0.360(11) 1 d PG B 1
H36 H 0.3467 0.2485 0.3972 0.098 Uiso 0.360(11) 1 calc PR B 1
C37 C 0.2496(6) 0.2960(3) 0.4044(6) 0.105(7) Uani 0.360(11) 1 d PG B 1
H37 H 0.2655 0.3422 0.4000 0.126 Uiso 0.360(11) 1 calc PR B 1
C38 C 0.1782(7) 0.2839(3) 0.4124(9) 0.141(8) Uani 0.360(11) 1 d PG B 1
H38 H 0.1453 0.3220 0.4136 0.169 Uiso 0.360(11) 1 calc PR B 1
C39 C 0.1549(5) 0.2163(4) 0.4188(8) 0.128(7) Uani 0.360(11) 1 d PG B 1
H39 H 0.1061 0.2081 0.4243 0.154 Uiso 0.360(11) 1 calc PR B 1
N3A N 0.2051(2) 0.15746(17) 0.4161(2) 0.063(3) Uani 0.640(11) 1 d PG B 2
C35A C 0.2799(3) 0.1830(3) 0.4414(4) 0.117(3) Uani 0.640(11) 1 d PG B 2
H35A H 0.3185 0.1544 0.4671 0.141 Uiso 0.640(11) 1 calc PR B 2
C36A C 0.2981(3) 0.2503(3) 0.4289(4) 0.167(6) Uani 0.640(11) 1 d PG B 2
H36A H 0.3492 0.2677 0.4462 0.200 Uiso 0.640(11) 1 calc PR B 2
C37A C 0.2415(3) 0.2921(2) 0.3912(3) 0.114(5) Uani 0.640(11) 1 d PG B 2
H37A H 0.2539 0.3380 0.3827 0.137 Uiso 0.640(11) 1 calc PR B 2
C38A C 0.1667(3) 0.2665(3) 0.3659(3) 0.101(3) Uani 0.640(11) 1 d PG B 2
H38A H 0.1280 0.2951 0.3402 0.122 Uiso 0.640(11) 1 calc PR B 2
C39A C 0.1485(2) 0.1992(3) 0.3784(2) 0.0703(16) Uani 0.640(11) 1 d PG B 2
H39A H 0.0974 0.1818 0.3611 0.084 Uiso 0.640(11) 1 calc PR B 2
N4 N 0.0000 0.12897(9) 0.2500 0.0664(9) Uani 1 2 d SG . 1
C40 C -0.05208(7) 0.16879(12) 0.26819(4) 0.087(4) Uani 0.50 1 d PG . 1
H40 H -0.0877 0.1468 0.2842 0.105 Uiso 0.50 1 calc PR . 1
C41 C -0.05206(15) 0.24085(12) 0.26296(8) 0.196(9) Uani 0.50 1 d PG . 1
H41 H -0.0877 0.2681 0.2754 0.235 Uiso 0.50 1 calc PR . 1
C42 C 0.00005(17) 0.27309(10) 0.23955(10) 0.185(6) Uani 0.50 1 d PG . 1
H42 H 0.0001 0.3223 0.2360 0.222 Uiso 0.50 1 calc PR . 1
C43 C 0.05213(12) 0.23327(13) 0.22136(9) 0.105(3) Uani 0.50 1 d PG . 1
H43 H 0.0877 0.2553 0.2054 0.126 Uiso 0.50 1 calc PR . 1
C44 C 0.05211(5) 0.16121(12) 0.22658(5) 0.101(4) Uani 0.50 1 d PG . 1
H44 H 0.0877 0.1340 0.2142 0.121 Uiso 0.50 1 calc PR . 1
Li1 Li -0.0112(3) -0.09612(10) 0.22622(16) 0.0456(16) Uani 0.50 1 d PG . 1
Li2 Li -0.00392(13) 0.02821(10) 0.23371(7) 0.0416(17) Uani 0.50 1 d PG . 1
Li3 Li 0.17575(16) 0.06014(17) 0.43440(7) 0.0443(8) Uani 1 1 d G . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -.0003 .0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 S1 Li3 106.95(10) . .
C1 S1 Li2 85.03(8) . 2
Li3 S1 Li2 122.14(7) . 2
C1 S1 Li1 76.73(13) . 2
Li3 S1 Li1 175.54(12) . 2
Li2 S1 Li1 55.09(6) 2 2
C1 S2 Li2 101.16(7) . .
C1 S2 Li1 106.74(11) . .
Li2 S2 Li1 59.90(9) . .
C1 S2 Li1 81.40(9) . 2
Li2 S2 Li1 63.25(5) . 2
Li1 S2 Li1 25.37(16) . 2
C1 S2 Li2 84.31(7) . 2
Li2 S2 Li2 17.16(7) . 2
Li1 S2 Li2 61.96(5) . 2
Li1 S2 Li2 56.76(9) 2 2
P1 S3 Li3 95.45(7) . .
C2 P1 C3 107.07(8) . .
C2 P1 C9 109.32(9) . .
C3 P1 C9 101.31(9) . .
C2 P1 S3 118.91(7) . .
C3 P1 S3 111.67(6) . .
C9 P1 S3 107.13(8) . .
C15 P2 C2 113.5(5) . .
C15 P2 C21 100.2(4) . .
C2 P2 C21 107.21(9) . .
C15 P2 C15A 11.8(5) . .
C2 P2 C15A 105.3(4) . .
C21 P2 C15A 95.4(4) . .
C15 P2 S4 104.1(6) . .
C2 P2 S4 116.98(7) . .
C21 P2 S4 113.63(9) . .
C15A P2 S4 115.9(5) . .
C27 N1 C27 117.7(3) . 2
C27 N1 Li1 124.6(2) . .
C27 N1 Li1 115.5(2) 2 .
C27 N1 Li1 115.5(2) . 2
C27 N1 Li1 124.6(2) 2 2
Li1 N1 Li1 30.43(19) . 2
C34 N2 C30 118.0(3) . .
C34 N2 Li3 122.4(2) . .
C30 N2 Li3 119.5(2) . .
C2 C1 S2 122.00(13) . .
C2 C1 S1 122.13(14) . .
S2 C1 S1 115.86(9) . .
C1 C2 P2 118.45(13) . .
C1 C2 P1 118.63(12) . .
P2 C2 P1 122.51(10) . .
C4 C3 C8 119.26(17) . .
C4 C3 P1 121.65(13) . .
C8 C3 P1 118.98(15) . .
C3 C4 C5 120.17(18) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 119.9(2) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C7 C6 C5 120.05(19) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 120.49(18) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C3 120.1(2) . .
C7 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
C10 C9 C14 119.5(2) . .
C10 C9 P1 120.27(17) . .
C14 C9 P1 120.1(2) . .
C9 C10 C11 119.7(3) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 120.2(3) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 120.4(3) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C14 120.4(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C9 C14 C13 119.7(3) . .
C9 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C16 C15 C20 114.6(11) . .
C16 C15 P2 126.4(9) . .
C20 C15 P2 118.7(9) . .
C17 C16 C15 122.0(10) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C18 C17 C16 121.0(13) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C19 C18 C17 120.1(15) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 118.1(11) . .
C18 C19 H19 120.9 . .
C20 C19 H19 120.9 . .
C19 C20 C15 124.2(9) . .
C19 C20 H20 117.9 . .
C15 C20 H20 117.9 . .
C20A C15A C16A 123.2(10) . .
C20A C15A P2 121.0(8) . .
C16A C15A P2 115.6(8) . .
C15A C16A C17A 118.6(9) . .
C15A C16A H16A 120.7 . .
C17A C16A H16A 120.7 . .
C18A C17A C16A 119.9(12) . .
C18A C17A H17A 120.0 . .
C16A C17A H17A 120.0 . .
C17A C18A C19A 120.6(14) . .
C17A C18A H18A 119.7 . .
C19A C18A H18A 119.7 . .
C18A C19A C20A 119.6(12) . .
C18A C19A H19A 120.2 . .
C20A C19A H19A 120.2 . .
C15A C20A C19A 118.0(9) . .
C15A C20A H20A 121.0 . .
C19A C20A H20A 121.0 . .
C26 C21 C22 120.1(2) . .
C26 C21 P2 121.67(17) . .
C22 C21 P2 117.8(2) . .
C21 C22 C23 119.0(3) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 121.3(3) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C25 120.3(3) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C24 C25 C26 120.4(4) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C21 C26 C25 118.9(3) . .
C21 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
N1 C27 C28 122.6(3) . .
N1 C27 H27 118.7 . .
C28 C27 H27 118.7 . .
C29 C28 C27 118.9(3) . .
C29 C28 H28 120.5 . .
C27 C28 H28 120.5 . .
C28 C29 C28 119.2(3) . 2
C28 C29 H29 120.4 . .
C28 C29 H29 120.4 2 .
N2 C30 C31 123.2(4) . .
N2 C30 H30 118.4 . .
C31 C30 H30 118.4 . .
C30 C31 C32 118.1(4) . .
C30 C31 H31 120.9 . .
C32 C31 H31 120.9 . .
C33 C32 C31 119.3(3) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C32 C33 C34 118.9(4) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
N2 C34 C33 122.3(4) . .
N2 C34 H34 118.8 . .
C33 C34 H34 118.8 . .
C35 N3 C39 120.0 . .
C35 N3 Li3 118.5(4) . .
C39 N3 Li3 121.2(4) . .
C36 C35 N3 120.0 . .
C36 C35 H35 120.0 . .
N3 C35 H35 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 N3 120.0 . .
C38 C39 H39 120.0 . .
N3 C39 H39 120.0 . .
C35A N3A C39A 120.0 . .
C35A N3A Li3 121.1(2) . .
C39A N3A Li3 118.9(2) . .
N3A C35A C36A 120.0 . .
N3A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C37A C36A C35A 120.0 . .
C37A C36A H36A 120.0 . .
C35A C36A H36A 120.0 . .
C38A C37A C36A 120.0 . .
C38A C37A H37A 120.0 . .
C36A C37A H37A 120.0 . .
C39A C38A C37A 120.0 . .
C39A C38A H38A 120.0 . .
C37A C38A H38A 120.0 . .
C38A C39A N3A 120.0 . .
C38A C39A H39A 120.0 . .
N3A C39A H39A 120.0 . .
C40 N4 C40 113.2 2 .
C40 N4 C44 7.94(7) 2 .
C40 N4 C44 120.0 . .
C40 N4 C44 120.0 2 2
C40 N4 C44 7.9 . 2
C44 N4 C44 127.1 . 2
C40 N4 Li2 128.13(10) 2 2
C40 N4 Li2 117.60(14) . 2
C44 N4 Li2 122.10(14) . 2
C44 N4 Li2 110.08(11) 2 2
C40 N4 Li2 117.60(5) 2 .
C40 N4 Li2 128.1 . .
C44 N4 Li2 110.1 . .
C44 N4 Li2 122.1 2 .
Li2 N4 Li2 21.94(10) 2 .
N4 C40 C41 120.0 . .
N4 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 N4 120.0 . .
C43 C44 Li2 158.9 . .
N4 C44 Li2 41.9 . .
C43 C44 H44 120.0 . .
N4 C44 H44 120.0 . .
Li2 C44 H44 79.2 . .
Li1 Li1 N1 74.79(14) 2 .
Li1 Li1 Li2 85.8 2 .
N1 Li1 Li2 160.56(13) . .
Li1 Li1 S2 81.2(5) 2 .
N1 Li1 S2 115.2(2) . .
Li2 Li1 S2 58.8 . .
Li1 Li1 S2 73.4(5) 2 2
N1 Li1 S2 112.2(2) . 2
Li2 Li1 S2 62.3 . 2
S2 Li1 S2 116.75(7) . 2
Li1 Li1 Li2 69.11(7) 2 2
N1 Li1 Li2 143.9(2) . 2
Li2 Li1 Li2 17.02(7) . 2
S2 Li1 Li2 61.11(11) . 2
S2 Li1 Li2 55.81(12) 2 2
Li1 Li1 S1 137.6(3) 2 2
N1 Li1 S1 138.54(13) . 2
Li2 Li1 S1 59.3 . 2
S2 Li1 S1 97.88(13) . 2
S2 Li1 S1 69.33(10) 2 2
Li2 Li1 S1 73.50(9) 2 2
Li2 Li2 N4 79.0 2 .
Li2 Li2 S2 94.2(3) 2 .
N4 Li2 S2 121.14(10) . .
Li2 Li2 Li1 93.8 2 .
N4 Li2 Li1 172.4 . .
S2 Li2 Li1 61.28(11) . .
Li2 Li2 S1 139.9(4) 2 2
N4 Li2 S1 118.69(8) . 2
S2 Li2 S1 103.73(6) . 2
Li1 Li2 S1 65.61(8) . 2
Li2 Li2 S2 68.6(3) 2 2
N4 Li2 S2 113.62(11) . 2
S2 Li2 S2 117.69(8) . 2
Li1 Li2 S2 60.91(11) . 2
S1 Li2 S2 71.22(5) 2 2
Li2 Li2 Li1 69.18(16) 2 2
N4 Li2 Li1 148.13(16) . 2
S2 Li2 Li1 60.94(15) . 2
Li1 Li2 Li1 25.05(15) . 2
S1 Li2 Li1 88.54(8) 2 2
S2 Li2 Li1 56.94(15) 2 2
Li2 Li2 C44 96.44(13) 2 .
N4 Li2 C44 28.1 . .
S2 Li2 C44 98.26(11) . .
Li1 Li2 C44 157.8 . .
S1 Li2 C44 115.63(9) 2 .
S2 Li2 C44 141.29(11) 2 .
Li1 Li2 C44 152.28(18) 2 .
N2 Li3 N3A 108.4(2) . .
N2 Li3 N3 106.5(3) . .
N3A Li3 N3 1.9(3) . .
N2 Li3 S1 104.81(15) . .
N3A Li3 S1 121.25(14) . .
N3 Li3 S1 122.0(2) . .
N2 Li3 S3 116.67(8) . .
N3A Li3 S3 102.14(18) . .
N3 Li3 S3 103.4(2) . .
S1 Li3 S3 104.19(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.7362(17) .
S1 Li3 2.398(3) .
S1 Li2 2.5119(14) 2
S1 Li1 2.661(3) 2
S2 C1 1.7332(18) .
S2 Li2 2.369(2) .
S2 Li1 2.428(5) .
S2 Li1 2.503(5) 2
S2 Li2 2.537(2) 2
S3 P1 1.9843(8) .
S3 Li3 2.411(2) .
S4 P2 1.9552(9) .
P1 C2 1.7860(17) .
P1 C3 1.8276(18) .
P1 C9 1.8320(19) .
P2 C15 1.709(15) .
P2 C2 1.7833(17) .
P2 C21 1.832(2) .
P2 C15A 1.944(11) .
N1 C27 1.330(3) .
N1 C27 1.330(3) 2
N1 Li1 2.068(4) .
N1 Li1 2.068(3) 2
N2 C34 1.325(4) .
N2 C30 1.330(4) .
N2 Li3 2.025(4) .
C1 C2 1.401(2) .
C3 C4 1.386(3) .
C3 C8 1.391(2) .
C4 C5 1.392(3) .
C4 H4 0.9500 .
C5 C6 1.384(3) .
C5 H5 0.9500 .
C6 C7 1.368(3) .
C6 H6 0.9500 .
C7 C8 1.387(3) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.381(4) .
C9 C14 1.389(3) .
C10 C11 1.399(3) .
C10 H10 0.9500 .
C11 C12 1.361(5) .
C11 H11 0.9500 .
C12 C13 1.367(6) .
C12 H12 0.9500 .
C13 C14 1.390(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.394(17) .
C15 C20 1.419(13) .
C16 C17 1.38(2) .
C16 H16 0.9500 .
C17 C18 1.379(17) .
C17 H17 0.9500 .
C18 C19 1.373(18) .
C18 H18 0.9500 .
C19 C20 1.38(2) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C15A C20A 1.354(11) .
C15A C16A 1.358(17) .
C16A C17A 1.416(19) .
C16A H16A 0.9500 .
C17A C18A 1.36(2) .
C17A H17A 0.9500 .
C18A C19A 1.38(2) .
C18A H18A 0.9500 .
C19A C20A 1.428(18) .
C19A H19A 0.9500 .
C20A H20A 0.9500 .
C21 C26 1.386(4) .
C21 C22 1.390(3) .
C22 C23 1.391(4) .
C22 H22 0.9500 .
C23 C24 1.343(7) .
C23 H23 0.9500 .
C24 C25 1.373(6) .
C24 H24 0.9500 .
C25 C26 1.400(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.388(4) .
C27 H27 0.9500 .
C28 C29 1.360(4) .
C28 H28 0.9500 .
C29 C28 1.360(4) 2
C29 H29 0.9500 .
C30 C31 1.369(5) .
C30 H30 0.9500 .
C31 C32 1.386(8) .
C31 H31 0.9500 .
C32 C33 1.352(8) .
C32 H32 0.9500 .
C33 C34 1.392(5) .
C33 H33 0.9500 .
C34 H34 0.9500 .
N3 C35 1.3900 .
N3 C39 1.3900 .
N3 Li3 2.068(6) .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 C37 1.3900 .
C36 H36 0.9500 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 H39 0.9500 .
N3A C35A 1.3900 .
N3A C39A 1.3900 .
N3A Li3 2.030(5) .
C35A C36A 1.3900 .
C35A H35A 0.9500 .
C36A C37A 1.3900 .
C36A H36A 0.9500 .
C37A C38A 1.3900 .
C37A H37A 0.9500 .
C38A C39A 1.3900 .
C38A H38A 0.9500 .
C39A H39A 0.9500 .
N4 C40 1.3900(17) 2
N4 C40 1.3900 .
N4 C44 1.3900 .
N4 C44 1.3900(14) 2
N4 Li2 1.9715 2
N4 Li2 1.9715 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 Li2 2.7751 .
C44 H44 0.9500 .
Li1 Li1 1.085(7) 2
Li1 Li2 2.3957 .
Li1 S2 2.503(5) 2
Li1 Li2 2.5574(12) 2
Li1 S1 2.661(3) 2
Li2 Li2 0.750(4) 2
Li2 S1 2.5120(13) 2
Li2 S2 2.537(3) 2
Li2 Li1 2.557(3) 2
