#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:50:59 +0100 (vie 25 de mar de 2016) $
#$Revision: 179734 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/30/7003060.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_7003060
loop_
_publ_author_name
'Carmichael, Christopher D.'
'Fryzuk, Michael D.'
_publ_section_title
;
 Cubane and step-form structures of dilithium bis(aryloxy)phosphines
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              800
_journal_page_last               806
_journal_paper_doi               10.1039/b710506a
_journal_year                    2008
_chemical_formula_moiety         'C116 H154 Li6 O6 P2'
_chemical_formula_sum            'C116 H154 Li6 O6 P2'
_chemical_formula_weight         1747.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.686(2)
_cell_angle_beta                 101.950(1)
_cell_angle_gamma                111.550(2)
_cell_formula_units_Z            1
_cell_length_a                   12.9823(14)
_cell_length_b                   15.5897(17)
_cell_length_c                   16.1226(16)
_cell_measurement_reflns_used    3198
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.35
_cell_volume                     2788.4(5)
_computing_cell_refinement       'd*TREK (MSC, 1997)'
_computing_data_collection       'd*TREK (MSC, 1997)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomere et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25238
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Semi-empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.926
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1249P)²+2.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2363
_reflns_number_gt                8470
_reflns_number_total             11576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710506a.txt
_cod_data_source_block           "'[[OPO]Li2]2(ArOLi)2'"
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2788.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.2077(2) 0.19422(17) 0.63682(16) 0.0250(5) Uani 1 1 d . . .
C2 C 0.2146(2) 0.10753(16) 0.59156(16) 0.0235(5) Uani 1 1 d . . .
C3 C 0.3118(2) 0.09174(17) 0.63158(17) 0.0264(5) Uani 1 1 d . . .
C4 C 0.3901(2) 0.15927(19) 0.71563(18) 0.0305(5) Uani 1 1 d . . .
H4 H 0.4543 0.1481 0.7423 0.037 Uiso 1 1 calc R . .
C5 C 0.3812(2) 0.24199(18) 0.76351(17) 0.0303(5) Uani 1 1 d . A .
C6 C 0.2888(2) 0.25840(18) 0.72139(17) 0.0282(5) Uani 1 1 d . . .
H6 H 0.2805 0.3148 0.7509 0.034 Uiso 1 1 calc R . .
C7 C 0.0651(2) 0.29067(18) 0.67155(17) 0.0280(5) Uani 1 1 d . . .
C8 C 0.0044(2) 0.23289(18) 0.71654(17) 0.0286(5) Uani 1 1 d . . .
C9 C -0.0263(2) 0.2792(2) 0.78868(18) 0.0337(6) Uani 1 1 d . . .
C10 C 0.0083(3) 0.3798(2) 0.81143(18) 0.0397(7) Uani 1 1 d . . .
H10 H -0.0112 0.4110 0.8598 0.048 Uiso 1 1 calc R . .
C11 C 0.0696(3) 0.4378(2) 0.76824(19) 0.0400(7) Uani 1 1 d . B .
C12 C 0.0967(2) 0.39159(19) 0.69708(18) 0.0335(6) Uani 1 1 d . . .
H12 H 0.1371 0.4288 0.6653 0.040 Uiso 1 1 calc R . .
C13 C 0.1738(2) 0.31450(18) 0.53436(18) 0.0307(5) Uani 1 1 d . . .
C14 C 0.1086(3) 0.3200(2) 0.4572(2) 0.0427(7) Uani 1 1 d . . .
H14 H 0.0267 0.2792 0.4328 0.051 Uiso 1 1 calc R . .
C15 C 0.1609(4) 0.3838(3) 0.4154(3) 0.0571(9) Uani 1 1 d . . .
H15 H 0.1147 0.3864 0.3629 0.068 Uiso 1 1 calc R . .
C16 C 0.2791(3) 0.4434(2) 0.4497(3) 0.0548(9) Uani 1 1 d . . .
H16 H 0.3152 0.4878 0.4216 0.066 Uiso 1 1 calc R . .
C17 C 0.3446(3) 0.4378(3) 0.5252(3) 0.0577(9) Uani 1 1 d . . .
H17 H 0.4267 0.4783 0.5489 0.069 Uiso 1 1 calc R . .
C18 C 0.2927(3) 0.3740(2) 0.5674(2) 0.0476(8) Uani 1 1 d . . .
H18 H 0.3396 0.3713 0.6196 0.057 Uiso 1 1 calc R . .
C19 C 0.3358(2) 0.0075(2) 0.58159(19) 0.0342(6) Uani 1 1 d . . .
C20 C 0.2298(3) -0.0933(2) 0.5477(2) 0.0459(8) Uani 1 1 d . . .
H20A H 0.1988 -0.1027 0.5971 0.069 Uiso 1 1 calc R . .
H20B H 0.2539 -0.1449 0.5267 0.069 Uiso 1 1 calc R . .
H20C H 0.1690 -0.0966 0.4978 0.069 Uiso 1 1 calc R . .
C21 C 0.3693(3) 0.0280(2) 0.5001(2) 0.0450(7) Uani 1 1 d . . .
H21A H 0.3097 0.0409 0.4639 0.067 Uiso 1 1 calc R . .
H21B H 0.3742 -0.0291 0.4631 0.067 Uiso 1 1 calc R . .
H21C H 0.4454 0.0855 0.5212 0.067 Uiso 1 1 calc R . .
C22 C 0.4370(3) -0.0013(3) 0.6419(2) 0.0503(8) Uani 1 1 d . . .
H22A H 0.5085 0.0601 0.6619 0.075 Uiso 1 1 calc R . .
H22B H 0.4495 -0.0554 0.6076 0.075 Uiso 1 1 calc R . .
H22C H 0.4175 -0.0144 0.6946 0.075 Uiso 1 1 calc R . .
C23 C 0.4697(3) 0.3153(2) 0.8554(2) 0.0426(7) Uani 1 1 d . . .
C27 C -0.0963(3) 0.2189(3) 0.8380(2) 0.0477(8) Uani 1 1 d . . .
C28 C -0.0301(4) 0.1680(3) 0.8807(3) 0.0655(11) Uani 1 1 d . . .
H28A H 0.0506 0.2162 0.9164 0.098 Uiso 1 1 calc R . .
H28B H -0.0295 0.1161 0.8330 0.098 Uiso 1 1 calc R . .
H28C H -0.0692 0.1393 0.9200 0.098 Uiso 1 1 calc R . .
C29 C -0.2160(3) 0.1422(3) 0.7715(3) 0.0653(10) Uani 1 1 d . . .
H29A H -0.2593 0.1021 0.8024 0.098 Uiso 1 1 calc R . .
H29B H -0.2055 0.1000 0.7215 0.098 Uiso 1 1 calc R . .
H29C H -0.2602 0.1753 0.7477 0.098 Uiso 1 1 calc R . .
C30 C -0.1170(4) 0.2837(3) 0.9145(3) 0.0723(12) Uani 1 1 d . . .
H30A H -0.1603 0.3168 0.8895 0.108 Uiso 1 1 calc R . .
H30B H -0.0415 0.3330 0.9590 0.108 Uiso 1 1 calc R . .
H30C H -0.1625 0.2427 0.9438 0.108 Uiso 1 1 calc R . .
C31 C 0.1071(4) 0.5487(2) 0.8003(2) 0.0598(10) Uani 1 1 d . . .
C35 C 0.0519(2) 0.09015(18) 0.29938(17) 0.0285(5) Uani 1 1 d . . .
C36 C 0.1730(2) 0.1407(2) 0.34331(19) 0.0358(6) Uani 1 1 d . . .
H36 H 0.2043 0.1357 0.3997 0.043 Uiso 1 1 calc R . .
C37 C 0.2486(3) 0.1975(2) 0.3081(2) 0.0442(7) Uani 1 1 d . . .
H37 H 0.3303 0.2294 0.3399 0.053 Uiso 1 1 calc R . .
C38 C 0.2068(3) 0.2085(2) 0.2269(2) 0.0470(8) Uani 1 1 d . C .
C39 C 0.0857(3) 0.1588(2) 0.18418(19) 0.0396(7) Uani 1 1 d . . .
H39 H 0.0553 0.1650 0.1281 0.047 Uiso 1 1 calc R . .
C40 C 0.0065(2) 0.10138(18) 0.21722(17) 0.0307(6) Uani 1 1 d . . .
C41 C -0.1258(3) 0.0597(2) 0.1681(2) 0.0391(7) Uani 1 1 d . . .
C42 C -0.1521(3) 0.0650(3) 0.0723(3) 0.0697(12) Uani 1 1 d . . .
H42A H -0.1221 0.0261 0.0361 0.105 Uiso 1 1 calc R . .
H42B H -0.1141 0.1335 0.0758 0.105 Uiso 1 1 calc R . .
H42C H -0.2370 0.0387 0.0441 0.105 Uiso 1 1 calc R . .
C43 C -0.1728(4) 0.1223(3) 0.2230(3) 0.0713(12) Uani 1 1 d . . .
H43A H -0.2579 0.0949 0.1954 0.107 Uiso 1 1 calc R . .
H43B H -0.1361 0.1898 0.2237 0.107 Uiso 1 1 calc R . .
H43C H -0.1544 0.1220 0.2850 0.107 Uiso 1 1 calc R . .
C44 C -0.1951(3) -0.0475(2) 0.1578(2) 0.0495(8) Uani 1 1 d . . .
H44A H -0.2078 -0.0511 0.2150 0.074 Uiso 1 1 calc R . .
H44B H -0.1511 -0.0845 0.1416 0.074 Uiso 1 1 calc R . .
H44C H -0.2709 -0.0756 0.1102 0.074 Uiso 1 1 calc R . .
C45 C 0.2853(4) 0.2708(3) 0.1842(3) 0.0729(13) Uani 1 1 d . . .
C99 C 0.8229(7) 0.3486(5) 0.4703(6) 0.134(3) Uani 1 1 d . . .
H99A H 0.8575 0.4183 0.4768 0.201 Uiso 1 1 calc R . .
H99B H 0.7869 0.3085 0.4061 0.201 Uiso 1 1 calc R . .
H99C H 0.8842 0.3320 0.4982 0.201 Uiso 1 1 calc R . .
C100 C 0.7321(4) 0.3289(3) 0.5156(3) 0.0659(11) Uani 1 1 d . . .
C101 C 0.6162(5) 0.3061(3) 0.4730(3) 0.0791(13) Uani 1 1 d . . .
H101 H 0.5914 0.2981 0.4108 0.095 Uiso 1 1 calc R . .
C102 C 0.5369(4) 0.2948(3) 0.5187(4) 0.0799(13) Uani 1 1 d . . .
H102 H 0.4582 0.2799 0.4881 0.096 Uiso 1 1 calc R . .
C103 C 0.5691(4) 0.3045(3) 0.6056(4) 0.0778(13) Uani 1 1 d . . .
H103 H 0.5144 0.2981 0.6375 0.093 Uiso 1 1 calc R . .
C104 C 0.6810(5) 0.3237(4) 0.6480(3) 0.0871(15) Uani 1 1 d . . .
H104 H 0.7040 0.3294 0.7097 0.105 Uiso 1 1 calc R . .
C105 C 0.7615(4) 0.3350(3) 0.6035(3) 0.0774(13) Uani 1 1 d . . .
H105 H 0.8390 0.3473 0.6344 0.093 Uiso 1 1 calc R . .
C201 C 0.5006(10) 0.0683(12) 0.0969(13) 0.305(11) Uani 1 1 d . . .
H201 H 0.5066 0.1163 0.1489 0.366 Uiso 1 1 calc R . .
C202 C 0.5406(7) 0.0869(9) 0.0149(10) 0.184(6) Uani 1 1 d . . .
H202 H 0.5735 0.1555 0.0254 0.221 Uiso 1 1 calc R . .
C203 C 0.4544(8) -0.0328(13) 0.0780(13) 0.241(9) Uani 1 1 d . . .
H203 H 0.4237 -0.0648 0.1167 0.289 Uiso 1 1 calc R . .
O1 O 0.12970(14) 0.04354(11) 0.51425(11) 0.0243(4) Uani 1 1 d . . .
O2 O 0.01805(16) -0.13857(12) 0.30784(12) 0.0314(4) Uani 1 1 d . . .
O3 O 0.01485(16) -0.03359(12) 0.66197(12) 0.0293(4) Uani 1 1 d . . .
P1 P 0.09394(6) 0.22221(4) 0.57870(4) 0.02552(17) Uani 1 1 d . . .
Li1 Li 0.0180(4) -0.0606(3) 0.5426(3) 0.0299(9) Uani 1 1 d . . .
Li2 Li -0.1014(4) -0.1020(3) 0.2792(3) 0.0357(10) Uani 1 1 d . . .
Li3 Li 0.1035(4) -0.0141(3) 0.3896(3) 0.0338(10) Uani 1 1 d . . .
C24 C 0.4066(5) 0.3241(4) 0.9241(3) 0.084(2) Uani 0.868(7) 1 d P A 1
H24A H 0.3644 0.2592 0.9276 0.126 Uiso 0.868(7) 1 calc PR A 1
H24B H 0.3509 0.3501 0.9056 0.126 Uiso 0.868(7) 1 calc PR A 1
H24C H 0.4638 0.3687 0.9834 0.126 Uiso 0.868(7) 1 calc PR A 1
C25 C 0.5641(7) 0.2845(5) 0.8868(4) 0.138(4) Uani 0.868(7) 1 d P A 1
H25A H 0.6219 0.3343 0.9438 0.207 Uiso 0.868(7) 1 calc PR A 1
H25B H 0.6028 0.2777 0.8411 0.207 Uiso 0.868(7) 1 calc PR A 1
H25C H 0.5290 0.2214 0.8958 0.207 Uiso 0.868(7) 1 calc PR A 1
C26 C 0.5283(4) 0.4159(3) 0.8476(3) 0.0737(17) Uani 0.868(7) 1 d P A 1
H26A H 0.4696 0.4400 0.8322 0.111 Uiso 0.868(7) 1 calc PR A 1
H26B H 0.5648 0.4109 0.8003 0.111 Uiso 0.868(7) 1 calc PR A 1
H26C H 0.5884 0.4617 0.9053 0.111 Uiso 0.868(7) 1 calc PR A 1
C32 C -0.0008(5) 0.5691(3) 0.8123(3) 0.0654(15) Uani 0.835(7) 1 d P B 1
H32A H 0.0215 0.6396 0.8281 0.098 Uiso 0.835(7) 1 calc PR B 1
H32B H -0.0241 0.5471 0.8605 0.098 Uiso 0.835(7) 1 calc PR B 1
H32C H -0.0666 0.5332 0.7557 0.098 Uiso 0.835(7) 1 calc PR B 1
C33 C 0.1490(7) 0.5949(3) 0.7349(4) 0.079(2) Uani 0.835(7) 1 d P B 1
H33A H 0.1671 0.6647 0.7566 0.119 Uiso 0.835(7) 1 calc PR B 1
H33B H 0.0877 0.5623 0.6757 0.119 Uiso 0.835(7) 1 calc PR B 1
H33C H 0.2196 0.5880 0.7295 0.119 Uiso 0.835(7) 1 calc PR B 1
C34 C 0.1993(5) 0.5945(3) 0.8933(4) 0.0801(19) Uani 0.835(7) 1 d P B 1
H34A H 0.2682 0.5839 0.8890 0.120 Uiso 0.835(7) 1 calc PR B 1
H34B H 0.1672 0.5640 0.9345 0.120 Uiso 0.835(7) 1 calc PR B 1
H34C H 0.2221 0.6652 0.9163 0.120 Uiso 0.835(7) 1 calc PR B 1
C46 C 0.2398(6) 0.3502(5) 0.1697(5) 0.101(3) Uani 0.831(8) 1 d P C 1
H46A H 0.2881 0.3912 0.1419 0.152 Uiso 0.831(8) 1 calc PR C 1
H46B H 0.2452 0.3916 0.2281 0.152 Uiso 0.831(8) 1 calc PR C 1
H46C H 0.1580 0.3165 0.1301 0.152 Uiso 0.831(8) 1 calc PR C 1
C47 C 0.2715(5) 0.2082(5) 0.0928(4) 0.095(3) Uani 0.831(8) 1 d P C 1
H47A H 0.3280 0.2469 0.0685 0.142 Uiso 0.831(8) 1 calc PR C 1
H47B H 0.1918 0.1849 0.0523 0.142 Uiso 0.831(8) 1 calc PR C 1
H47C H 0.2858 0.1518 0.0977 0.142 Uiso 0.831(8) 1 calc PR C 1
C48 C 0.4088(6) 0.3298(7) 0.2457(5) 0.116(4) Uani 0.831(8) 1 d P C 1
H48A H 0.4404 0.2857 0.2624 0.174 Uiso 0.831(8) 1 calc PR C 1
H48B H 0.4110 0.3756 0.3002 0.174 Uiso 0.831(8) 1 calc PR C 1
H48C H 0.4562 0.3668 0.2148 0.174 Uiso 0.831(8) 1 calc PR C 1
C24A C 0.469(4) 0.260(3) 0.924(3) 0.078(10) Uiso 0.132(7) 1 d P A 2
H24D H 0.3987 0.2480 0.9418 0.117 Uiso 0.132(7) 1 calc PR A 2
H24E H 0.5388 0.2990 0.9772 0.117 Uiso 0.132(7) 1 calc PR A 2
H24F H 0.4686 0.1964 0.8954 0.117 Uiso 0.132(7) 1 calc PR A 2
C25A C 0.589(3) 0.358(2) 0.847(2) 0.059(8) Uiso 0.132(7) 1 d P A 2
H25D H 0.5937 0.4045 0.8148 0.089 Uiso 0.132(7) 1 calc PR A 2
H25E H 0.6046 0.3053 0.8138 0.089 Uiso 0.132(7) 1 calc PR A 2
H25F H 0.6479 0.3925 0.9076 0.089 Uiso 0.132(7) 1 calc PR A 2
C26A C 0.454(3) 0.408(3) 0.894(3) 0.085(12) Uiso 0.132(7) 1 d P A 2
H26D H 0.5180 0.4515 0.9501 0.127 Uiso 0.132(7) 1 calc PR A 2
H26E H 0.3790 0.3891 0.9058 0.127 Uiso 0.132(7) 1 calc PR A 2
H26F H 0.4539 0.4419 0.8499 0.127 Uiso 0.132(7) 1 calc PR A 2
C32A C 0.064(4) 0.577(3) 0.724(3) 0.116(14) Uiso 0.165(7) 1 d P B 2
H32D H -0.0211 0.5406 0.6984 0.173 Uiso 0.165(7) 1 calc PR B 2
H32E H 0.0990 0.5608 0.6770 0.173 Uiso 0.165(7) 1 calc PR B 2
H32F H 0.0870 0.6474 0.7445 0.173 Uiso 0.165(7) 1 calc PR B 2
C33A C 0.268(3) 0.600(2) 0.813(2) 0.086(9) Uiso 0.165(7) 1 d P B 2
H33D H 0.3049 0.6713 0.8423 0.128 Uiso 0.165(7) 1 calc PR B 2
H33E H 0.2774 0.5835 0.7533 0.128 Uiso 0.165(7) 1 calc PR B 2
H33F H 0.3058 0.5711 0.8500 0.128 Uiso 0.165(7) 1 calc PR B 2
C34A C 0.119(3) 0.600(3) 0.890(2) 0.095(11) Uiso 0.165(7) 1 d P B 2
H34D H 0.1692 0.6702 0.9053 0.142 Uiso 0.165(7) 1 calc PR B 2
H34E H 0.1550 0.5746 0.9316 0.142 Uiso 0.165(7) 1 calc PR B 2
H34F H 0.0419 0.5908 0.8940 0.142 Uiso 0.165(7) 1 calc PR B 2
C46A C 0.241(2) 0.274(2) 0.1003(18) 0.065(7) Uiso 0.169(8) 1 d P C 2
H46D H 0.1925 0.3101 0.1042 0.097 Uiso 0.169(8) 1 calc PR C 2
H46E H 0.1924 0.2074 0.0573 0.097 Uiso 0.169(8) 1 calc PR C 2
H46F H 0.3052 0.3081 0.0799 0.097 Uiso 0.169(8) 1 calc PR C 2
C47A C 0.376(2) 0.2095(19) 0.1600(19) 0.069(8) Uiso 0.169(8) 1 d P C 2
H47D H 0.3262 0.1403 0.1230 0.104 Uiso 0.169(8) 1 calc PR C 2
H47E H 0.4266 0.2137 0.2167 0.104 Uiso 0.169(8) 1 calc PR C 2
H47F H 0.4250 0.2413 0.1271 0.104 Uiso 0.169(8) 1 calc PR C 2
C48A C 0.389(8) 0.357(7) 0.229(7) 0.25(5) Uiso 0.169(8) 1 d P C 2
H48D H 0.4108 0.3890 0.1852 0.375 Uiso 0.169(8) 1 calc PR C 2
H48E H 0.4513 0.3418 0.2561 0.375 Uiso 0.169(8) 1 calc PR C 2
H48F H 0.3766 0.4017 0.2757 0.375 Uiso 0.169(8) 1 calc PR C 2
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'
O O 0.0106 0.0060 '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'
Li Li -0.0003 0.0001 '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
_geom_angle_publ_flag
C6 C1 C2 121.0(2) . . ?
C6 C1 P1 121.03(19) . . ?
C2 C1 P1 117.91(18) . . ?
C6 C1 Li2 85.72(18) . 2_556 ?
C2 C1 Li2 87.63(18) . 2_556 ?
P1 C1 Li2 99.31(15) . 2_556 ?
O1 C2 C1 119.2(2) . . ?
O1 C2 C3 122.7(2) . . ?
C1 C2 C3 118.0(2) . . ?
O1 C2 Li2 103.95(17) . 2_556 ?
C1 C2 Li2 61.79(16) . 2_556 ?
C3 C2 Li2 101.54(18) . 2_556 ?
C4 C3 C2 117.8(2) . . ?
C4 C3 C19 120.3(2) . . ?
C2 C3 C19 121.7(2) . . ?
C5 C4 C3 124.9(2) . . ?
C5 C4 H4 117.5 . . ?
C3 C4 H4 117.5 . . ?
C6 C5 C4 116.3(2) . . ?
C6 C5 C23 120.2(2) . . ?
C4 C5 C23 123.5(2) . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 Li2 100.89(19) . 2_556 ?
C1 C6 Li2 63.65(16) . 2_556 ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
Li2 C6 H6 105.2 2_556 . ?
C12 C7 C8 121.4(2) . . ?
C12 C7 P1 124.6(2) . . ?
C8 C7 P1 114.05(18) . . ?
O2 C8 C7 118.6(2) 2_556 . ?
O2 C8 C9 122.9(2) 2_556 . ?
C7 C8 C9 118.5(2) . . ?
O2 C8 Li2 35.15(14) 2_556 2_556 ?
C7 C8 Li2 103.48(19) . 2_556 ?
C9 C8 Li2 125.1(2) . 2_556 ?
C10 C9 C8 117.5(3) . . ?
C10 C9 C27 121.9(2) . . ?
C8 C9 C27 120.7(2) . . ?
C11 C10 C9 124.5(3) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C12 C11 C10 117.4(3) . . ?
C12 C11 C31 122.0(3) . . ?
C10 C11 C31 120.6(3) . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 117.8(3) . . ?
C18 C13 P1 125.8(2) . . ?
C14 C13 P1 116.3(2) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 120.6(3) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C22 106.4(2) . . ?
C20 C19 C21 108.4(3) . . ?
C22 C19 C21 108.0(2) . . ?
C20 C19 C3 113.1(2) . . ?
C22 C19 C3 112.0(2) . . ?
C21 C19 C3 108.7(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25A C23 C26 55.3(12) . . ?
C25A C23 C24 140.6(12) . . ?
C26 C23 C24 108.1(4) . . ?
C25A C23 C25 55.9(12) . . ?
C26 C23 C25 107.9(5) . . ?
C24 C23 C25 110.5(5) . . ?
C25A C23 C26A 102(2) . . ?
C26 C23 C26A 51.5(15) . . ?
C24 C23 C26A 57.5(15) . . ?
C25 C23 C26A 132.3(15) . . ?
C25A C23 C5 109.7(12) . . ?
C26 C23 C5 109.6(3) . . ?
C24 C23 C5 109.7(3) . . ?
C25 C23 C5 111.0(3) . . ?
C26A C23 C5 116.5(15) . . ?
C25A C23 C24A 110.1(19) . . ?
C26 C23 C24A 142.2(15) . . ?
C24 C23 C24A 58.6(15) . . ?
C25 C23 C24A 56.3(15) . . ?
C26A C23 C24A 110(2) . . ?
C5 C23 C24A 108.2(15) . . ?
C29 C27 C28 109.8(3) . . ?
C29 C27 C30 107.6(3) . . ?
C28 C27 C30 107.1(3) . . ?
C29 C27 C9 109.6(3) . . ?
C28 C27 C9 110.7(3) . . ?
C30 C27 C9 111.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34A C31 C33 125.6(15) . . ?
C34A C31 C32A 121(2) . . ?
C33 C31 C32A 39.0(19) . . ?
C34A C31 C34 42.3(16) . . ?
C33 C31 C34 112.2(5) . . ?
C32A C31 C34 140.0(19) . . ?
C34A C31 C11 120.8(15) . . ?
C33 C31 C11 112.7(3) . . ?
C32A C31 C11 109.6(18) . . ?
C34 C31 C11 108.1(3) . . ?
C34A C31 C32 64.3(16) . . ?
C33 C31 C32 107.5(4) . . ?
C32A C31 C32 73(2) . . ?
C34 C31 C32 106.7(4) . . ?
C11 C31 C32 109.5(3) . . ?
C34A C31 C33A 97.3(19) . . ?
C33 C31 C33A 60.8(11) . . ?
C32A C31 C33A 100(2) . . ?
C34 C31 C33A 59.4(11) . . ?
C11 C31 C33A 102.1(10) . . ?
C32 C31 C33A 148.3(10) . . ?
O3 C35 C36 118.3(2) 2_556 . ?
O3 C35 C40 123.9(2) 2_556 . ?
C36 C35 C40 117.8(2) . . ?
C37 C36 C35 122.7(3) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 116.1(3) . . ?
C37 C38 C45 123.7(3) . . ?
C39 C38 C45 120.2(3) . . ?
C40 C39 C38 125.0(3) . . ?
C40 C39 H39 117.5 . . ?
C38 C39 H39 117.5 . . ?
C39 C40 C35 117.5(2) . . ?
C39 C40 C41 119.5(2) . . ?
C35 C40 C41 122.8(2) . . ?
C44 C41 C43 108.6(3) . . ?
C44 C41 C40 113.8(2) . . ?
C43 C41 C40 107.6(3) . . ?
C44 C41 C42 106.4(3) . . ?
C43 C41 C42 108.0(3) . . ?
C40 C41 C42 112.3(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48A C45 C46A 106(4) . . ?
C48A C45 C48 26(4) . . ?
C46A C45 C48 125.9(11) . . ?
C48A C45 C47 118(4) . . ?
C46A C45 C47 50.3(11) . . ?
C48 C45 C47 114.7(5) . . ?
C48A C45 C38 127(4) . . ?
C46A C45 C38 121.6(11) . . ?
C48 C45 C38 112.4(4) . . ?
C47 C45 C38 110.0(4) . . ?
C48A C45 C46 79(4) . . ?
C46A C45 C46 56.7(12) . . ?
C48 C45 C46 104.8(6) . . ?
C47 C45 C46 107.0(5) . . ?
C38 C45 C46 107.4(4) . . ?
C48A C45 C47A 87(5) . . ?
C46A C45 C47A 100.5(15) . . ?
C48 C45 C47A 68.6(10) . . ?
C47 C45 C47A 54.5(9) . . ?
C38 C45 C47A 103.8(9) . . ?
C46 C45 C47A 148.0(9) . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C105 C100 C101 116.8(4) . . ?
C105 C100 C99 120.1(5) . . ?
C101 C100 C99 123.1(5) . . ?
C100 C101 C102 121.4(4) . . ?
C100 C101 H101 119.3 . . ?
C102 C101 H101 119.3 . . ?
C103 C102 C101 120.5(5) . . ?
C103 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
C102 C103 C104 119.2(5) . . ?
C102 C103 H103 120.4 . . ?
C104 C103 H103 120.4 . . ?
C103 C104 C105 121.2(4) . . ?
C103 C104 H104 119.4 . . ?
C105 C104 H104 119.4 . . ?
C100 C105 C104 120.9(4) . . ?
C100 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C203 C201 C202 106.1(17) . . ?
C203 C201 H201 127.0 . . ?
C202 C201 H201 127.0 . . ?
C201 C202 C203 142.4(11) . 2_655 ?
C201 C202 H202 108.8 . . ?
C203 C202 H202 108.8 2_655 . ?
C201 C203 C202 111.5(14) . 2_655 ?
C201 C203 H203 124.2 . . ?
C202 C203 H203 124.2 2_655 . ?
C2 O1 Li3 141.9(2) . . ?
C2 O1 Li1 108.16(19) . . ?
Li3 O1 Li1 103.9(2) . . ?
C2 O1 Li1 123.75(18) . 2_556 ?
Li3 O1 Li1 79.46(19) . 2_556 ?
Li1 O1 Li1 83.62(19) . 2_556 ?
C8 O2 Li3 148.9(2) 2_556 . ?
C8 O2 Li2 120.4(2) 2_556 . ?
Li3 O2 Li2 86.4(2) . . ?
C35 O3 Li2 120.8(2) 2_556 2_556 ?
C35 O3 Li1 131.0(2) 2_556 . ?
Li2 O3 Li1 107.0(2) 2_556 . ?
C35 O3 Li3 96.98(19) 2_556 2_556 ?
Li2 O3 Li3 79.7(2) 2_556 2_556 ?
Li1 O3 Li3 80.65(19) . 2_556 ?
C7 P1 C1 102.60(11) . . ?
C7 P1 C13 104.60(12) . . ?
C1 P1 C13 103.03(12) . . ?
C7 P1 Li1 135.00(14) . 2_556 ?
C1 P1 Li1 96.46(13) . 2_556 ?
C13 P1 Li1 110.23(13) . 2_556 ?
O3 Li1 O1 117.9(2) . . ?
O3 Li1 O1 98.0(2) . 2_556 ?
O1 Li1 O1 96.38(19) . 2_556 ?
O3 Li1 P1 125.1(2) . 2_556 ?
O1 Li1 P1 116.6(2) . 2_556 ?
O1 Li1 P1 81.06(15) 2_556 2_556 ?
O3 Li1 Li3 52.56(16) . 2_556 ?
O1 Li1 Li3 105.6(2) . 2_556 ?
O1 Li1 Li3 47.02(14) 2_556 2_556 ?
P1 Li1 Li3 115.8(2) 2_556 2_556 ?
O3 Li1 Li1 116.6(3) . 2_556 ?
O1 Li1 Li1 50.16(15) . 2_556 ?
O1 Li1 Li1 46.22(14) 2_556 2_556 ?
P1 Li1 Li1 101.9(2) 2_556 2_556 ?
Li3 Li1 Li1 70.7(2) 2_556 2_556 ?
O3 Li1 Li2 36.33(13) . 2_556 ?
O1 Li1 Li2 82.35(17) . 2_556 ?
O1 Li1 Li2 95.84(18) 2_556 2_556 ?
P1 Li1 Li2 160.9(2) 2_556 2_556 ?
Li3 Li1 Li2 52.92(16) 2_556 2_556 ?
Li1 Li1 Li2 89.0(2) 2_556 2_556 ?
O2 Li2 O3 98.5(2) . 2_556 ?
O2 Li2 C1 91.63(19) . 2_556 ?
O3 Li2 C1 116.3(2) 2_556 2_556 ?
O2 Li2 Li3 46.44(16) . . ?
O3 Li2 Li3 53.35(16) 2_556 . ?
C1 Li2 Li3 101.2(2) 2_556 . ?
O2 Li2 C6 101.5(2) . 2_556 ?
O3 Li2 C6 140.9(3) 2_556 2_556 ?
C1 Li2 C6 30.63(9) 2_556 2_556 ?
Li3 Li2 C6 128.5(2) . 2_556 ?
O2 Li2 C8 24.44(10) . 2_556 ?
O3 Li2 C8 122.9(2) 2_556 2_556 ?
C1 Li2 C8 79.32(15) 2_556 2_556 ?
Li3 Li2 C8 70.11(16) . 2_556 ?
C6 Li2 C8 80.21(14) 2_556 2_556 ?
O2 Li2 C2 110.0(2) . 2_556 ?
O3 Li2 C2 88.90(19) 2_556 2_556 ?
C1 Li2 C2 30.59(9) 2_556 2_556 ?
Li3 Li2 C2 96.05(19) . 2_556 ?
C6 Li2 C2 52.70(11) 2_556 2_556 ?
C8 Li2 C2 105.85(17) 2_556 2_556 ?
O2 Li2 Li1 95.9(2) . 2_556 ?
O3 Li2 Li1 36.64(13) 2_556 2_556 ?
C1 Li2 Li1 79.97(16) 2_556 2_556 ?
Li3 Li2 Li1 53.96(16) . 2_556 ?
C6 Li2 Li1 107.59(18) 2_556 2_556 ?
C8 Li2 Li1 113.94(18) 2_556 2_556 ?
C2 Li2 Li1 55.23(13) 2_556 2_556 ?
O2 Li3 O1 134.0(3) . . ?
O2 Li3 O3 93.0(2) . 2_556 ?
O1 Li3 O3 98.7(2) . 2_556 ?
O2 Li3 Li2 47.20(16) . . ?
O1 Li3 Li2 120.2(2) . . ?
O3 Li3 Li2 46.98(15) 2_556 . ?
O2 Li3 Li1 114.3(2) . 2_556 ?
O1 Li3 Li1 53.52(15) . 2_556 ?
O3 Li3 Li1 46.79(14) 2_556 2_556 ?
Li2 Li3 Li1 73.12(19) . 2_556 ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C31 C32A H32D 109.5 . . ?
C31 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31 C33A H33D 109.5 . . ?
C31 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31 C34A H34D 109.5 . . ?
C31 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45 C48A H48D 109.5 . . ?
C45 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C45 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
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
C1 C6 1.398(3) . ?
C1 C2 1.420(3) . ?
C1 P1 1.829(2) . ?
C2 O1 1.341(3) . ?
C2 C3 1.427(3) . ?
C3 C4 1.395(4) . ?
C3 C19 1.541(3) . ?
C4 C5 1.396(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 C23 1.534(4) . ?
C6 H6 0.9500 . ?
C7 C12 1.401(4) . ?
C7 C8 1.408(4) . ?
C7 P1 1.814(3) . ?
C8 O2 1.329(3) . ?
C8 C9 1.428(4) . ?
C9 C10 1.392(4) . ?
C9 C27 1.538(4) . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 C31 1.533(4) . ?
C12 H12 0.9500 . ?
C13 C18 1.379(4) . ?
C13 C14 1.393(4) . ?
C13 P1 1.832(3) . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.535(4) . ?
C19 C22 1.535(4) . ?
C19 C21 1.533(4) . ?
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 . ?
C23 C25A 1.50(3) . ?
C23 C26 1.520(5) . ?
C23 C24 1.517(6) . ?
C23 C25 1.511(6) . ?
C23 C26A 1.53(4) . ?
C23 C24A 1.56(4) . ?
C27 C29 1.528(5) . ?
C27 C28 1.535(5) . ?
C27 C30 1.537(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34A 1.42(4) . ?
C31 C33 1.495(7) . ?
C31 C32A 1.48(4) . ?
C31 C34 1.521(6) . ?
C31 C32 1.584(6) . ?
C31 C33A 1.89(3) . ?
C35 O3 1.356(3) 2_556 ?
C35 C36 1.399(4) . ?
C35 C40 1.413(4) . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(4) . ?
C38 C45 1.529(4) . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.540(4) . ?
C41 C44 1.527(4) . ?
C41 C43 1.536(5) . ?
C41 C42 1.539(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48A 1.40(9) . ?
C45 C46A 1.38(3) . ?
C45 C48 1.493(7) . ?
C45 C47 1.495(7) . ?
C45 C46 1.598(8) . ?
C45 C47A 1.82(3) . ?
C99 C100 1.489(7) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C105 1.358(6) . ?
C100 C101 1.387(7) . ?
C101 C102 1.371(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.330(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.357(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.369(7) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C201 C203 1.393(17) . ?
C201 C202 1.567(19) . ?
C201 H201 0.9500 . ?
C202 C203 1.56(2) 2_655 ?
C202 H202 0.9500 . ?
C203 C202 1.56(2) 2_655 ?
C203 H203 0.9500 . ?
O1 Li3 1.897(5) . ?
O1 Li1 1.960(5) . ?
O1 Li1 2.085(5) 2_556 ?
O2 C8 1.329(3) 2_556 ?
O2 Li3 1.826(5) . ?
O2 Li2 1.849(5) . ?
O3 C35 1.356(3) 2_556 ?
O3 Li2 1.869(5) 2_556 ?
O3 Li1 1.883(5) . ?
O3 Li3 2.051(5) 2_556 ?
P1 Li1 2.467(4) 2_556 ?
Li1 O1 2.085(5) 2_556 ?
Li1 P1 2.467(4) 2_556 ?
Li1 Li3 2.549(6) 2_556 ?
Li1 Li1 2.699(8) 2_556 ?
Li2 O3 1.869(5) 2_556 ?
Li2 Li3 2.515(7) . ?
Li2 Li1 3.017(6) 2_556 ?
Li3 O3 2.051(5) 2_556 ?
Li3 Li1 2.549(6) 2_556 ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
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
C6 C1 C2 O1 174.3(2) . . . . ?
P1 C1 C2 O1 -8.5(3) . . . . ?
Li2 C1 C2 O1 90.7(2) 2_556 . . . ?
C6 C1 C2 C3 -4.8(3) . . . . ?
P1 C1 C2 C3 172.35(17) . . . . ?
Li2 C1 C2 C3 -88.4(2) 2_556 . . . ?
C6 C1 C2 Li2 83.6(2) . . . 2_556 ?
P1 C1 C2 Li2 -99.28(19) . . . 2_556 ?
O1 C2 C3 C4 -175.0(2) . . . . ?
C1 C2 C3 C4 4.1(3) . . . . ?
Li2 C2 C3 C4 -60.0(2) 2_556 . . . ?
O1 C2 C3 C19 9.3(4) . . . . ?
C1 C2 C3 C19 -171.6(2) . . . . ?
Li2 C2 C3 C19 124.3(2) 2_556 . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C19 C3 C4 C5 175.2(2) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C3 C4 C5 C23 -179.3(3) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C23 C5 C6 C1 178.7(2) . . . . ?
C4 C5 C6 Li2 67.2(3) . . . 2_556 ?
C23 C5 C6 Li2 -115.7(2) . . . 2_556 ?
C2 C1 C6 C5 2.0(4) . . . . ?
P1 C1 C6 C5 -175.08(19) . . . . ?
Li2 C1 C6 C5 86.6(3) 2_556 . . . ?
C2 C1 C6 Li2 -84.6(2) . . . 2_556 ?
P1 C1 C6 Li2 98.3(2) . . . 2_556 ?
C12 C7 C8 O2 -176.7(2) . . . 2_556 ?
P1 C7 C8 O2 4.6(3) . . . 2_556 ?
C12 C7 C8 C9 0.9(4) . . . . ?
P1 C7 C8 C9 -177.82(19) . . . . ?
C12 C7 C8 Li2 -142.5(2) . . . 2_556 ?
P1 C7 C8 Li2 38.8(2) . . . 2_556 ?
O2 C8 C9 C10 176.1(2) 2_556 . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
Li2 C8 C9 C10 133.4(2) 2_556 . . . ?
O2 C8 C9 C27 -4.6(4) 2_556 . . . ?
C7 C8 C9 C27 177.9(2) . . . . ?
Li2 C8 C9 C27 -47.2(4) 2_556 . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C27 C9 C10 C11 -178.7(3) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C9 C10 C11 C31 -178.1(3) . . . . ?
C10 C11 C12 C7 -1.3(4) . . . . ?
C31 C11 C12 C7 177.5(3) . . . . ?
C8 C7 C12 C11 0.5(4) . . . . ?
P1 C7 C12 C11 179.1(2) . . . . ?
C18 C13 C14 C15 -0.7(5) . . . . ?
P1 C13 C14 C15 -177.0(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C14 C13 C18 C17 0.7(5) . . . . ?
P1 C13 C18 C17 176.5(3) . . . . ?
C16 C17 C18 C13 0.0(6) . . . . ?
C4 C3 C19 C20 130.7(3) . . . . ?
C2 C3 C19 C20 -53.7(3) . . . . ?
C4 C3 C19 C22 10.5(4) . . . . ?
C2 C3 C19 C22 -173.9(2) . . . . ?
C4 C3 C19 C21 -108.8(3) . . . . ?
C2 C3 C19 C21 66.8(3) . . . . ?
C6 C5 C23 C25A -118.2(13) . . . . ?
C4 C5 C23 C25A 58.8(14) . . . . ?
C6 C5 C23 C26 -59.1(4) . . . . ?
C4 C5 C23 C26 117.8(4) . . . . ?
C6 C5 C23 C24 59.4(4) . . . . ?
C4 C5 C23 C24 -123.7(4) . . . . ?
C6 C5 C23 C25 -178.2(5) . . . . ?
C4 C5 C23 C25 -1.3(6) . . . . ?
C6 C5 C23 C26A -3.3(18) . . . . ?
C4 C5 C23 C26A 173.7(17) . . . . ?
C6 C5 C23 C24A 121.7(17) . . . . ?
C4 C5 C23 C24A -61.3(17) . . . . ?
C10 C9 C27 C29 117.3(3) . . . . ?
C8 C9 C27 C29 -62.1(4) . . . . ?
C10 C9 C27 C28 -121.5(3) . . . . ?
C8 C9 C27 C28 59.2(4) . . . . ?
C10 C9 C27 C30 -2.0(4) . . . . ?
C8 C9 C27 C30 178.7(3) . . . . ?
C12 C11 C31 C34A -156.0(19) . . . . ?
C10 C11 C31 C34A 23(2) . . . . ?
C12 C11 C31 C33 13.3(6) . . . . ?
C10 C11 C31 C33 -168.0(4) . . . . ?
C12 C11 C31 C32A 55(2) . . . . ?
C10 C11 C31 C32A -126(2) . . . . ?
C12 C11 C31 C34 -111.3(4) . . . . ?
C10 C11 C31 C34 67.4(5) . . . . ?
C12 C11 C31 C32 132.8(3) . . . . ?
C10 C11 C31 C32 -48.4(4) . . . . ?
C12 C11 C31 C33A -49.8(11) . . . . ?
C10 C11 C31 C33A 128.9(11) . . . . ?
O3 C35 C36 C37 177.9(3) 2_556 . . . ?
C40 C35 C36 C37 -2.3(4) . . . . ?
C35 C36 C37 C38 1.2(5) . . . . ?
C36 C37 C38 C39 -0.3(5) . . . . ?
C36 C37 C38 C45 179.6(3) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C45 C38 C39 C40 -179.3(3) . . . . ?
C38 C39 C40 C35 -1.6(5) . . . . ?
C38 C39 C40 C41 173.6(3) . . . . ?
O3 C35 C40 C39 -177.8(2) 2_556 . . . ?
C36 C35 C40 C39 2.4(4) . . . . ?
O3 C35 C40 C41 7.2(4) 2_556 . . . ?
C36 C35 C40 C41 -172.7(2) . . . . ?
C39 C40 C41 C44 136.7(3) . . . . ?
C35 C40 C41 C44 -48.4(4) . . . . ?
C39 C40 C41 C43 -103.0(3) . . . . ?
C35 C40 C41 C43 71.9(3) . . . . ?
C39 C40 C41 C42 15.8(4) . . . . ?
C35 C40 C41 C42 -169.3(3) . . . . ?
C37 C38 C45 C48A -33(6) . . . . ?
C39 C38 C45 C48A 146(6) . . . . ?
C37 C38 C45 C46A 175.6(15) . . . . ?
C39 C38 C45 C46A -4.6(15) . . . . ?
C37 C38 C45 C48 -8.4(8) . . . . ?
C39 C38 C45 C48 171.4(6) . . . . ?
C37 C38 C45 C47 120.7(5) . . . . ?
C39 C38 C45 C47 -59.5(6) . . . . ?
C37 C38 C45 C46 -123.2(4) . . . . ?
C39 C38 C45 C46 56.6(5) . . . . ?
C37 C38 C45 C47A 63.8(10) . . . . ?
C39 C38 C45 C47A -116.3(10) . . . . ?
C105 C100 C101 C102 2.9(6) . . . . ?
C99 C100 C101 C102 -175.7(4) . . . . ?
C100 C101 C102 C103 -0.7(7) . . . . ?
C101 C102 C103 C104 -1.4(7) . . . . ?
C102 C103 C104 C105 1.2(8) . . . . ?
C101 C100 C105 C104 -3.1(7) . . . . ?
C99 C100 C105 C104 175.6(5) . . . . ?
C103 C104 C105 C100 1.1(8) . . . . ?
C203 C201 C202 C203 0.5(16) . . . 2_655 ?
C202 C201 C203 C202 -0.3(11) . . . 2_655 ?
C1 C2 O1 Li3 117.2(3) . . . . ?
C3 C2 O1 Li3 -63.7(4) . . . . ?
Li2 C2 O1 Li3 -177.5(3) 2_556 . . . ?
C1 C2 O1 Li1 -96.9(2) . . . . ?
C3 C2 O1 Li1 82.1(3) . . . . ?
Li2 C2 O1 Li1 -31.7(2) 2_556 . . . ?
C1 C2 O1 Li1 -2.4(3) . . . 2_556 ?
C3 C2 O1 Li1 176.6(2) . . . 2_556 ?
Li2 C2 O1 Li1 62.8(2) 2_556 . . 2_556 ?
C12 C7 P1 C1 109.2(2) . . . . ?
C8 C7 P1 C1 -72.1(2) . . . . ?
C12 C7 P1 C13 1.9(3) . . . . ?
C8 C7 P1 C13 -179.37(19) . . . . ?
C12 C7 P1 Li1 -138.0(2) . . . 2_556 ?
C8 C7 P1 Li1 40.6(3) . . . 2_556 ?
C6 C1 P1 C7 -31.6(2) . . . . ?
C2 C1 P1 C7 151.28(19) . . . . ?
Li2 C1 P1 C7 59.03(16) 2_556 . . . ?
C6 C1 P1 C13 76.9(2) . . . . ?
C2 C1 P1 C13 -100.2(2) . . . . ?
Li2 C1 P1 C13 167.50(14) 2_556 . . . ?
C6 C1 P1 Li1 -170.5(2) . . . 2_556 ?
C2 C1 P1 Li1 12.3(2) . . . 2_556 ?
Li2 C1 P1 Li1 -79.95(16) 2_556 . . 2_556 ?
C18 C13 P1 C7 84.1(3) . . . . ?
C14 C13 P1 C7 -99.9(2) . . . . ?
C18 C13 P1 C1 -22.8(3) . . . . ?
C14 C13 P1 C1 153.1(2) . . . . ?
C18 C13 P1 Li1 -124.8(3) . . . 2_556 ?
C14 C13 P1 Li1 51.1(3) . . . 2_556 ?
C35 O3 Li1 O1 179.9(2) 2_556 . . . ?
Li2 O3 Li1 O1 12.7(3) 2_556 . . . ?
Li3 O3 Li1 O1 88.7(3) 2_556 . . . ?
C35 O3 Li1 O1 78.2(3) 2_556 . . 2_556 ?
Li2 O3 Li1 O1 -89.0(2) 2_556 . . 2_556 ?
Li3 O3 Li1 O1 -12.90(18) 2_556 . . 2_556 ?
C35 O3 Li1 P1 -6.4(4) 2_556 . . 2_556 ?
Li2 O3 Li1 P1 -173.7(2) 2_556 . . 2_556 ?
Li3 O3 Li1 P1 -97.6(3) 2_556 . . 2_556 ?
C35 O3 Li1 Li3 91.1(3) 2_556 . . 2_556 ?
Li2 O3 Li1 Li3 -76.1(2) 2_556 . . 2_556 ?
C35 O3 Li1 Li1 122.9(3) 2_556 . . 2_556 ?
Li2 O3 Li1 Li1 -44.3(3) 2_556 . . 2_556 ?
Li3 O3 Li1 Li1 31.8(3) 2_556 . . 2_556 ?
C35 O3 Li1 Li2 167.2(3) 2_556 . . 2_556 ?
Li3 O3 Li1 Li2 76.1(2) 2_556 . . 2_556 ?
C2 O1 Li1 O3 20.9(3) . . . . ?
Li3 O1 Li1 O3 180.0(2) . . . . ?
Li1 O1 Li1 O3 -102.6(3) 2_556 . . . ?
C2 O1 Li1 O1 123.48(19) . . . 2_556 ?
Li3 O1 Li1 O1 -77.5(2) . . . 2_556 ?
Li1 O1 Li1 O1 0.0 2_556 . . 2_556 ?
C2 O1 Li1 P1 -153.34(19) . . . 2_556 ?
Li3 O1 Li1 P1 5.7(3) . . . 2_556 ?
Li1 O1 Li1 P1 83.2(2) 2_556 . . 2_556 ?
C2 O1 Li1 Li3 76.4(2) . . . 2_556 ?
Li3 O1 Li1 Li3 -124.53(17) . . . 2_556 ?
Li1 O1 Li1 Li3 -47.07(16) 2_556 . . 2_556 ?
C2 O1 Li1 Li1 123.48(19) . . . 2_556 ?
Li3 O1 Li1 Li1 -77.5(2) . . . 2_556 ?
C2 O1 Li1 Li2 28.41(19) . . . 2_556 ?
Li3 O1 Li1 Li2 -172.52(18) . . . 2_556 ?
Li1 O1 Li1 Li2 -95.06(18) 2_556 . . 2_556 ?
C8 O2 Li2 O3 176.2(2) 2_556 . . 2_556 ?
Li3 O2 Li2 O3 13.0(2) . . . 2_556 ?
C8 O2 Li2 C1 59.3(3) 2_556 . . 2_556 ?
Li3 O2 Li2 C1 -104.0(2) . . . 2_556 ?
C8 O2 Li2 Li3 163.3(3) 2_556 . . . ?
C8 O2 Li2 C6 30.0(3) 2_556 . . 2_556 ?
Li3 O2 Li2 C6 -133.2(2) . . . 2_556 ?
Li3 O2 Li2 C8 -163.3(3) . . . 2_556 ?
C8 O2 Li2 C2 84.3(3) 2_556 . . 2_556 ?
Li3 O2 Li2 C2 -79.0(2) . . . 2_556 ?
C8 O2 Li2 Li1 139.4(2) 2_556 . . 2_556 ?
Li3 O2 Li2 Li1 -23.9(2) . . . 2_556 ?
C8 O2 Li3 O1 -57.8(6) 2_556 . . . ?
Li2 O2 Li3 O1 93.4(4) . . . . ?
C8 O2 Li3 O3 -162.9(3) 2_556 . . 2_556 ?
Li2 O2 Li3 O3 -11.7(2) . . . 2_556 ?
C8 O2 Li3 Li2 -151.2(5) 2_556 . . . ?
C8 O2 Li3 Li1 -119.7(4) 2_556 . . 2_556 ?
Li2 O2 Li3 Li1 31.5(3) . . . 2_556 ?
C2 O1 Li3 O2 137.4(3) . . . . ?
Li1 O1 Li3 O2 -9.2(4) . . . . ?
Li1 O1 Li3 O2 -89.9(4) 2_556 . . . ?
C2 O1 Li3 O3 -119.8(3) . . . 2_556 ?
Li1 O1 Li3 O3 93.5(2) . . . 2_556 ?
Li1 O1 Li3 O3 12.87(18) 2_556 . . 2_556 ?
C2 O1 Li3 Li2 -164.6(3) . . . . ?
Li1 O1 Li3 Li2 48.7(3) . . . . ?
Li1 O1 Li3 Li2 -31.9(2) 2_556 . . . ?
C2 O1 Li3 Li1 -132.7(3) . . . 2_556 ?
Li1 O1 Li3 Li1 80.7(2) . . . 2_556 ?
O3 Li2 Li3 O2 -163.9(3) 2_556 . . . ?
C1 Li2 Li3 O2 81.5(2) 2_556 . . . ?
C6 Li2 Li3 O2 66.0(3) 2_556 . . . ?
C8 Li2 Li3 O2 7.28(12) 2_556 . . . ?
C2 Li2 Li3 O2 112.0(2) 2_556 . . . ?
Li1 Li2 Li3 O2 150.1(2) 2_556 . . . ?
O2 Li2 Li3 O1 -123.7(3) . . . . ?
O3 Li2 Li3 O1 72.3(3) 2_556 . . . ?
C1 Li2 Li3 O1 -42.3(3) 2_556 . . . ?
C6 Li2 Li3 O1 -57.8(4) 2_556 . . . ?
C8 Li2 Li3 O1 -116.5(3) 2_556 . . . ?
C2 Li2 Li3 O1 -11.8(3) 2_556 . . . ?
Li1 Li2 Li3 O1 26.4(2) 2_556 . . . ?
O2 Li2 Li3 O3 163.9(3) . . . 2_556 ?
C1 Li2 Li3 O3 -114.6(2) 2_556 . . 2_556 ?
C6 Li2 Li3 O3 -130.1(3) 2_556 . . 2_556 ?
C8 Li2 Li3 O3 171.2(2) 2_556 . . 2_556 ?
C2 Li2 Li3 O3 -84.09(18) 2_556 . . 2_556 ?
Li1 Li2 Li3 O3 -45.94(16) 2_556 . . 2_556 ?
O2 Li2 Li3 Li1 -150.1(2) . . . 2_556 ?
O3 Li2 Li3 Li1 45.94(16) 2_556 . . 2_556 ?
C1 Li2 Li3 Li1 -68.67(19) 2_556 . . 2_556 ?
C6 Li2 Li3 Li1 -84.2(3) 2_556 . . 2_556 ?
C8 Li2 Li3 Li1 -142.85(18) 2_556 . . 2_556 ?
C2 Li2 Li3 Li1 -38.15(16) 2_556 . . 2_556 ?
