#------------------------------------------------------------------------------
#$Date: 2021-03-18 06:32:14 +0100 (jue 18 de mar de 2021) $
#$Revision: 263110 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242424.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_7242424
loop_
_publ_author_name
'Santoro, Orlando'
'Elsegood, Mark R. J.'
'Teat, Simon J.'
'Yamato, Takehiko'
'Redshaw, Carl'
_publ_section_title
;
 Lithium calix[4]arenes: structural studies and use in the ring opening
 polymerization of cyclic esters
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11304
_journal_page_last               11317
_journal_paper_doi               10.1039/D1RA00175B
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety
'C80 H110 Li6 O14, 0.78(C4 H8 O), 1.22(C6 H14)'
_chemical_formula_sum            'C90.45 H133.36 Li6 O14.77'
_chemical_formula_weight         1498.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                114.022(7)
_cell_angle_beta                 95.245(6)
_cell_angle_gamma                111.486(6)
_cell_formula_units_Z            1
_cell_length_a                   13.350(8)
_cell_length_b                   13.868(9)
_cell_length_c                   14.564(9)
_cell_measurement_reflns_used    5206
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      2.7
_cell_volume                     2198(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29498
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.472
_diffrn_reflns_theta_min         2.822
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran/hexane'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         12781
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0712
_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)+(0.1043P)²+0.0278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8911
_reflns_number_total             12781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00175b2.cif
_cod_data_source_block           cr463
_cod_database_code               7242424
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.4603(2) 0.8753(2) 0.5395(2) 0.0314(6) Uani 1 1 d . . . . .
Li2 Li 0.3155(2) 0.8741(2) 0.3799(2) 0.0323(6) Uani 1 1 d . U . . .
Li3 Li 0.5446(3) 0.9201(2) 0.3788(2) 0.0326(6) Uani 1 1 d . . . . .
O1 O 0.52666(11) 0.81897(9) 0.43585(9) 0.0361(3) Uani 1 1 d . . . . .
C1 C 0.50273(15) 0.70664(13) 0.38116(13) 0.0324(3) Uani 1 1 d . . . . .
C2 C 0.52127(17) 0.66131(15) 0.28110(14) 0.0391(4) Uani 1 1 d D . . . .
C3 C 0.49211(17) 0.54152(15) 0.22330(14) 0.0384(4) Uani 1 1 d . . . . .
H3 H 0.505064 0.513724 0.156368 0.046 Uiso 1 1 calc R U . . .
C4 C 0.44492(14) 0.46078(14) 0.25906(13) 0.0313(3) Uani 1 1 d . . . . .
C5 C 0.42897(14) 0.50672(13) 0.35864(13) 0.0299(3) Uani 1 1 d . . . . .
H5 H 0.398281 0.454765 0.386439 0.036 Uiso 1 1 calc R U . . .
C6 C 0.45636(14) 0.62592(13) 0.41888(12) 0.0288(3) Uani 1 1 d . . . . .
C7 C 0.41138(16) 0.32950(14) 0.19109(14) 0.0365(4) Uani 1 1 d . . . . .
C8 C 0.3508(2) 0.28813(18) 0.07841(16) 0.0578(6) Uani 1 1 d . . . . .
H8A H 0.284739 0.303416 0.077376 0.087 Uiso 1 1 calc R U . . .
H8B H 0.327161 0.203475 0.036443 0.087 Uiso 1 1 calc R U . . .
H8C H 0.401624 0.330905 0.049016 0.087 Uiso 1 1 calc R U . . .
C9 C 0.5166(2) 0.3081(2) 0.19135(18) 0.0567(6) Uani 1 1 d . . . . .
H9A H 0.564961 0.350379 0.160132 0.085 Uiso 1 1 calc R U . . .
H9B H 0.494205 0.223601 0.150481 0.085 Uiso 1 1 calc R U . . .
H9C H 0.557665 0.336778 0.263609 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3335(2) 0.25358(17) 0.23126(18) 0.0560(6) Uani 1 1 d . . . . .
H10A H 0.373482 0.273351 0.301065 0.084 Uiso 1 1 calc R U . . .
H10B H 0.309773 0.170179 0.183138 0.084 Uiso 1 1 calc R U . . .
H10C H 0.267375 0.268612 0.235286 0.084 Uiso 1 1 calc R U . . .
C11 C 0.42901(14) 0.66901(13) 0.52142(12) 0.0292(3) Uani 1 1 d . . . . .
H11A H 0.399416 0.604455 0.539574 0.035 Uiso 1 1 calc R U . . .
H11B H 0.497265 0.734227 0.578048 0.035 Uiso 1 1 calc R U . . .
O2 O 0.34536(10) 0.70958(9) 0.50959(8) 0.0296(2) Uani 1 1 d . . . . .
C12 C 0.30492(14) 0.75126(14) 0.59994(12) 0.0296(3) Uani 1 1 d . . . . .
H12A H 0.366846 0.821759 0.659680 0.036 Uiso 1 1 calc R U . . .
H12B H 0.274417 0.689347 0.621090 0.036 Uiso 1 1 calc R U . . .
O3 O 0.34310(9) 0.92249(9) 0.52851(8) 0.0284(2) Uani 1 1 d . . . . .
C13 C 0.23974(14) 0.86679(13) 0.53386(11) 0.0271(3) Uani 1 1 d . . . . .
C14 C 0.21424(14) 0.78135(13) 0.56883(12) 0.0290(3) Uani 1 1 d . . . . .
C15 C 0.10418(14) 0.72092(13) 0.56817(12) 0.0304(3) Uani 1 1 d . . . . .
H15 H 0.088620 0.663718 0.591650 0.036 Uiso 1 1 calc R U . . .
C16 C 0.01604(14) 0.74102(14) 0.53444(13) 0.0304(3) Uani 1 1 d . . . . .
C17 C 0.04358(14) 0.82651(14) 0.50064(13) 0.0307(3) Uani 1 1 d . . . . .
H17 H -0.014442 0.842198 0.476914 0.037 Uiso 1 1 calc R U . . .
C18 C 0.15200(14) 0.88921(13) 0.50035(12) 0.0280(3) Uani 1 1 d . . . . .
C19 C -0.10612(15) 0.66806(15) 0.52632(15) 0.0364(4) Uani 1 1 d . . . . .
C20 C -0.1682(2) 0.5788(2) 0.4097(2) 0.0675(7) Uani 1 1 d . . . . .
H20A H -0.247266 0.533196 0.402396 0.101 Uiso 1 1 calc R U . . .
H20B H -0.133659 0.525300 0.383530 0.101 Uiso 1 1 calc R U . . .
H20C H -0.163187 0.621086 0.369041 0.101 Uiso 1 1 calc R U . . .
C21 C -0.11596(18) 0.59742(18) 0.58568(17) 0.0490(5) Uani 1 1 d . . . . .
H21A H -0.075357 0.651365 0.659952 0.073 Uiso 1 1 calc R U . . .
H21B H -0.083594 0.542423 0.556435 0.073 Uiso 1 1 calc R U . . .
H21C H -0.195237 0.553217 0.578685 0.073 Uiso 1 1 calc R U . . .
C22 C -0.1653(2) 0.7453(2) 0.5649(3) 0.0804(10) Uani 1 1 d . . . . .
H22A H -0.128809 0.801365 0.639480 0.121 Uiso 1 1 calc R U . . .
H22B H -0.244082 0.695920 0.554984 0.121 Uiso 1 1 calc R U . . .
H22C H -0.161195 0.788396 0.525113 0.121 Uiso 1 1 calc R U . . .
C23 C 0.17800(14) 0.97708(13) 0.45927(12) 0.0290(3) Uani 1 1 d . . . . .
H23A H 0.112718 0.993284 0.448838 0.035 Uiso 1 1 calc R U . . .
H23B H 0.243030 1.052065 0.510461 0.035 Uiso 1 1 calc R U . . .
O4 O 0.20322(10) 0.92870(9) 0.36076(8) 0.0283(2) Uani 1 1 d . . . . .
C24 C 0.24669(15) 1.01320(13) 0.32250(12) 0.0294(3) Uani 1 1 d . . . . .
H24A H 0.307672 1.087683 0.379397 0.035 Uiso 1 1 calc R U . . .
H24B H 0.186276 1.030530 0.299353 0.035 Uiso 1 1 calc R U . . .
O5 O 0.43688(10) 0.97240(9) 0.34767(8) 0.0285(2) Uani 1 1 d . . . . .
C25 C 0.38655(14) 0.94537(12) 0.25074(11) 0.0275(3) Uani 1 1 d . . . . .
C26 C 0.29099(14) 0.96240(13) 0.23181(12) 0.0287(3) Uani 1 1 d . . . . .
C27 C 0.23708(15) 0.93088(13) 0.13021(12) 0.0310(3) Uani 1 1 d . . . . .
H27 H 0.172041 0.942384 0.119069 0.037 Uiso 1 1 calc R U . . .
C28 C 0.27502(15) 0.88313(14) 0.04440(12) 0.0327(3) Uani 1 1 d . . . . .
C29 C 0.37000(15) 0.86585(14) 0.06445(13) 0.0329(4) Uani 1 1 d . . . . .
H29 H 0.397430 0.832700 0.007464 0.039 Uiso 1 1 calc R U . . .
C30 C 0.42562(15) 0.89511(13) 0.16402(12) 0.0299(3) Uani 1 1 d . . . . .
C31 C 0.21673(17) 0.84661(16) -0.06857(13) 0.0391(4) Uani 1 1 d . . . . .
C32 C 0.1129(2) 0.8686(2) -0.07540(16) 0.0554(6) Uani 1 1 d . . . . .
H32A H 0.057420 0.820310 -0.053107 0.083 Uiso 1 1 calc R U . . .
H32B H 0.080432 0.847642 -0.147873 0.083 Uiso 1 1 calc R U . . .
H32C H 0.134209 0.952066 -0.029598 0.083 Uiso 1 1 calc R U . . .
C33 C 0.2994(2) 0.91811(18) -0.11112(15) 0.0485(5) Uani 1 1 d . . . . .
H33A H 0.261508 0.895988 -0.182457 0.073 Uiso 1 1 calc R U . . .
H33B H 0.364440 0.901003 -0.111964 0.073 Uiso 1 1 calc R U . . .
H33C H 0.324505 1.002467 -0.065790 0.073 Uiso 1 1 calc R U . . .
C34 C 0.1800(2) 0.71470(18) -0.13803(16) 0.0578(6) Uani 1 1 d . . . . .
H34A H 0.130417 0.669641 -0.109454 0.087 Uiso 1 1 calc R U . . .
H34B H 0.246272 0.699815 -0.139665 0.087 Uiso 1 1 calc R U . . .
H34C H 0.139739 0.690410 -0.209305 0.087 Uiso 1 1 calc R U . . .
C35 C 0.52334(17) 0.86942(16) 0.18094(14) 0.0372(4) Uani 1 1 d D U . . .
H35A H 0.539070 0.831679 0.113598 0.045 Uiso 0.852(4) 1 calc R U P A 1
H35B H 0.591269 0.943029 0.229280 0.045 Uiso 0.852(4) 1 calc R U P A 1
H35C H 0.515242 0.809439 0.110245 0.045 Uiso 0.148(4) 1 calc R U P A 2
H35D H 0.588744 0.942191 0.194545 0.045 Uiso 0.148(4) 1 calc R U P A 2
O6 O 0.49133(15) 0.78923(13) 0.22667(11) 0.0304(4) Uani 0.852(4) 1 d D U P A 1
C36 C 0.57077(17) 0.74388(16) 0.23743(15) 0.0311(5) Uani 0.852(4) 1 d D U P A 1
H36A H 0.644329 0.808826 0.285694 0.037 Uiso 0.852(4) 1 calc R U P A 1
H36B H 0.581383 0.701340 0.168534 0.037 Uiso 0.852(4) 1 calc R U P A 1
O6X O 0.5617(8) 0.8357(7) 0.2445(6) 0.0284(18) Uani 0.148(4) 1 d D U P A 2
C36X C 0.4785(10) 0.7125(9) 0.1970(9) 0.036(3) Uiso 0.148(4) 1 d D U P A 2
H36C H 0.480002 0.667219 0.124625 0.043 Uiso 0.148(4) 1 calc R U P A 2
H36D H 0.401964 0.706018 0.195653 0.043 Uiso 0.148(4) 1 calc R U P A 2
O7 O 0.2601(3) 0.7052(2) 0.3156(4) 0.0316(9) Uani 0.549(12) 1 d D U P B 1
H7 H 0.273(3) 0.682(3) 0.362(2) 0.038 Uiso 0.549(12) 1 d D U P B 1
O7X O 0.2798(4) 0.7156(3) 0.2772(5) 0.0325(11) Uani 0.451(12) 1 d D U P B 2
H7X H 0.330(3) 0.723(4) 0.247(3) 0.039 Uiso 0.451(12) 1 d D U P B 2
C37 C 0.16809(18) 0.60762(16) 0.22357(18) 0.0514(5) Uani 1 1 d . U . . .
C38 C 0.1426(3) 0.6335(3) 0.1358(3) 0.0849(9) Uani 1 1 d . . . . .
H38A H 0.128724 0.703275 0.162683 0.127 Uiso 1 1 calc R U . . .
H38B H 0.075839 0.565902 0.080796 0.127 Uiso 1 1 calc R U . . .
H38C H 0.206596 0.648114 0.106664 0.127 Uiso 1 1 calc R U . . .
C39 C 0.1914(2) 0.50098(17) 0.18934(18) 0.0538(5) Uani 1 1 d . . . . .
H39A H 0.253719 0.512272 0.157784 0.081 Uiso 1 1 calc R U . . .
H39B H 0.124239 0.430547 0.137758 0.081 Uiso 1 1 calc R U . . .
H39C H 0.211390 0.491170 0.250334 0.081 Uiso 1 1 calc R U . . .
C40 C 0.0753(3) 0.5957(2) 0.2769(2) 0.0745(8) Uani 1 1 d . . . . .
H40A H 0.092468 0.576728 0.332484 0.112 Uiso 1 1 calc R U . . .
H40B H 0.003933 0.532589 0.225361 0.112 Uiso 1 1 calc R U . . .
H40C H 0.069375 0.670090 0.307429 0.112 Uiso 1 1 calc R U . . .
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'
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'
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
O1 Li1 O5 111.90(16) . 2_676 ?
O1 Li1 O3 127.32(17) . . ?
O5 Li1 O3 92.96(13) 2_676 . ?
O1 Li1 O2 94.87(13) . . ?
O5 Li1 O2 141.92(16) 2_676 . ?
O3 Li1 O2 91.43(14) . . ?
O7X Li2 O5 104.2(3) . . ?
O7 Li2 O5 122.6(2) . . ?
O7X Li2 O3 122.0(3) . . ?
O7 Li2 O3 103.5(2) . . ?
O5 Li2 O3 112.94(15) . . ?
O5 Li2 H7X 83.7(8) . . ?
O3 Li2 H7X 130.5(11) . . ?
O1 Li3 O6X 103.0(2) . . ?
O1 Li3 O3 112.97(16) . 2_676 ?
O1 Li3 O5 126.48(16) . . ?
O6X Li3 O5 103.4(3) . . ?
O3 Li3 O5 92.96(13) 2_676 . ?
C1 O1 Li3 124.18(14) . . ?
C1 O1 Li1 123.62(13) . . ?
Li3 O1 Li1 101.36(13) . . ?
O1 C1 C6 121.59(14) . . ?
O1 C1 C2 121.40(14) . . ?
C6 C1 C2 117.00(14) . . ?
C3 C2 C1 120.38(15) . . ?
C3 C2 C36 120.55(16) . . ?
C1 C2 C36 119.06(15) . . ?
C3 C2 C36X 109.7(4) . . ?
C1 C2 C36X 114.7(4) . . ?
C4 C3 C2 123.14(15) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 116.03(14) . . ?
C3 C4 C7 121.03(15) . . ?
C5 C4 C7 122.93(14) . . ?
C6 C5 C4 122.69(14) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 120.74(14) . . ?
C5 C6 C11 120.55(13) . . ?
C1 C6 C11 118.55(13) . . ?
C8 C7 C10 108.09(18) . . ?
C8 C7 C4 110.27(14) . . ?
C10 C7 C4 111.94(15) . . ?
C8 C7 C9 108.66(17) . . ?
C10 C7 C9 107.80(17) . . ?
C4 C7 C9 109.98(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C6 107.47(13) . . ?
C6 C11 Li1 95.65(11) . . ?
O2 C11 H11A 110.2 . . ?
C6 C11 H11A 110.2 . . ?
Li1 C11 H11A 152.9 . . ?
O2 C11 H11B 110.2 . . ?
C6 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C12 O2 C11 115.84(12) . . ?
C12 O2 Li1 95.64(11) . . ?
C11 O2 Li1 94.92(13) . . ?
O2 C12 C14 107.17(13) . . ?
C14 C12 Li1 97.13(12) . . ?
O2 C12 H12A 110.3 . . ?
C14 C12 H12A 110.3 . . ?
O2 C12 H12B 110.3 . . ?
C14 C12 H12B 110.3 . . ?
Li1 C12 H12B 151.4 . . ?
H12A C12 H12B 108.5 . . ?
C13 O3 Li3 128.79(12) . 2_676 ?
C13 O3 Li1 124.27(13) . . ?
Li3 O3 Li1 86.19(14) 2_676 . ?
C13 O3 Li2 101.43(13) . . ?
Li3 O3 Li2 116.25(13) 2_676 . ?
Li1 O3 Li2 96.22(13) . . ?
O3 C13 C18 120.07(14) . . ?
O3 C13 C14 121.58(14) . . ?
C18 C13 C14 118.30(15) . . ?
C18 C13 Li2 90.35(12) . . ?
C14 C13 Li2 130.77(12) . . ?
C15 C14 C13 119.81(15) . . ?
C15 C14 C12 120.62(14) . . ?
C13 C14 C12 119.46(14) . . ?
C16 C15 C14 122.77(15) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C17 116.33(15) . . ?
C15 C16 C19 122.47(14) . . ?
C17 C16 C19 121.04(15) . . ?
C18 C17 C16 122.91(15) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C17 C18 C13 119.87(14) . . ?
C17 C18 C23 121.59(14) . . ?
C13 C18 C23 118.46(14) . . ?
C22 C19 C21 109.53(17) . . ?
C22 C19 C16 111.26(16) . . ?
C21 C19 C16 112.69(16) . . ?
C22 C19 C20 107.8(2) . . ?
C21 C19 C20 107.24(18) . . ?
C16 C19 C20 108.13(15) . . ?
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 . . ?
O4 C23 C18 108.81(12) . . ?
C18 C23 Li2 80.59(10) . . ?
O4 C23 H23A 109.9 . . ?
C18 C23 H23A 109.9 . . ?
Li2 C23 H23A 150.9 . . ?
O4 C23 H23B 109.9 . . ?
C18 C23 H23B 109.9 . . ?
Li2 C23 H23B 92.3 . . ?
H23A C23 H23B 108.3 . . ?
C23 O4 C24 113.32(11) . . ?
C23 O4 Li2 108.50(12) . . ?
C24 O4 Li2 108.42(13) . . ?
O4 C24 C26 109.14(12) . . ?
C26 C24 Li2 80.10(11) . . ?
O4 C24 H24A 109.9 . . ?
C26 C24 H24A 109.9 . . ?
Li2 C24 H24A 93.3 . . ?
O4 C24 H24B 109.9 . . ?
C26 C24 H24B 109.9 . . ?
Li2 C24 H24B 150.4 . . ?
H24A C24 H24B 108.3 . . ?
C25 O5 Li1 128.00(13) . 2_676 ?
C25 O5 Li3 124.16(12) . . ?
Li1 O5 Li3 85.94(14) 2_676 . ?
C25 O5 Li2 101.39(13) . . ?
Li1 O5 Li2 117.23(13) 2_676 . ?
Li3 O5 Li2 96.87(14) . . ?
O5 C25 C26 120.46(13) . . ?
O5 C25 C30 121.29(15) . . ?
C26 C25 C30 118.21(14) . . ?
O5 C25 Li2 47.77(10) . . ?
C26 C25 Li2 90.29(12) . . ?
C30 C25 Li2 131.35(12) . . ?
C27 C26 C25 120.16(14) . . ?
C27 C26 C24 120.81(15) . . ?
C25 C26 C24 119.02(14) . . ?
C28 C27 C26 122.51(16) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 116.65(15) . . ?
C27 C28 C31 123.64(16) . . ?
C29 C28 C31 119.69(15) . . ?
C30 C29 C28 122.72(15) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C29 C30 C25 119.74(16) . . ?
C29 C30 C35 120.84(14) . . ?
C25 C30 C35 119.36(15) . . ?
C32 C31 C34 108.21(18) . . ?
C32 C31 C28 112.14(15) . . ?
C34 C31 C28 109.30(14) . . ?
C32 C31 C33 108.12(16) . . ?
C34 C31 C33 109.36(17) . . ?
C28 C31 C33 109.67(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6X C35 C30 135.0(4) . . ?
O6 C35 C30 106.24(14) . . ?
C30 C35 Li3 97.70(11) . . ?
O6 C35 H35A 110.5 . . ?
C30 C35 H35A 110.5 . . ?
Li3 C35 H35A 150.5 . . ?
O6 C35 H35B 110.5 . . ?
C30 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
O6X C35 H35C 103.4 . . ?
C30 C35 H35C 103.4 . . ?
Li3 C35 H35C 145.3 . . ?
O6X C35 H35D 103.4 . . ?
C30 C35 H35D 103.4 . . ?
Li3 C35 H35D 96.1 . . ?
H35C C35 H35D 105.2 . . ?
C36 O6 C35 114.07(15) . . ?
C36 O6 Li3 96.89(14) . . ?
C35 O6 Li3 95.33(14) . . ?
O6 C36 C2 105.89(15) . . ?
C2 C36 Li3 94.92(13) . . ?
O6 C36 H36A 110.6 . . ?
C2 C36 H36A 110.6 . . ?
O6 C36 H36B 110.6 . . ?
C2 C36 H36B 110.6 . . ?
Li3 C36 H36B 152.6 . . ?
H36A C36 H36B 108.7 . . ?
C35 O6X C36X 100.6(7) . . ?
C35 O6X Li3 107.0(4) . . ?
C36X O6X Li3 108.6(6) . . ?
O6X C36X C2 103.5(7) . . ?
C2 C36X Li3 85.1(4) . . ?
O6X C36X H36C 111.1 . . ?
C2 C36X H36C 111.1 . . ?
Li3 C36X H36C 151.9 . . ?
O6X C36X H36D 111.1 . . ?
C2 C36X H36D 111.1 . . ?
Li3 C36X H36D 84.5 . . ?
H36C C36X H36D 109.0 . . ?
C37 O7 Li2 132.9(3) . . ?
C37 O7 H7 110(2) . . ?
Li2 O7 H7 112(2) . . ?
C37 O7X Li2 129.7(4) . . ?
C37 O7X H7X 121(3) . . ?
Li2 O7X H7X 105(3) . . ?
O7 C37 C38 115.4(3) . . ?
C38 C37 O7X 92.9(3) . . ?
O7 C37 C40 97.5(3) . . ?
C38 C37 C40 110.8(2) . . ?
O7X C37 C40 120.4(3) . . ?
O7 C37 C39 107.78(19) . . ?
C38 C37 C39 113.3(2) . . ?
O7X C37 C39 107.4(2) . . ?
C40 C37 C39 111.06(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Li1 O1 1.861(3) . ?
Li1 O5 1.919(3) 2_676 ?
Li1 O3 1.922(3) . ?
Li1 O2 2.075(3) . ?
Li2 O7X 1.928(4) . ?
Li2 O7 1.931(4) . ?
Li2 O5 1.935(3) . ?
Li2 O3 1.940(3) . ?
Li2 H7X 2.28(4) . ?
Li3 O1 1.859(3) . ?
Li3 O6X 1.914(8) . ?
Li3 O3 1.915(3) 2_676 ?
Li3 O5 1.926(3) . ?
O1 C1 1.3199(19) . ?
C1 C6 1.412(2) . ?
C1 C2 1.419(2) . ?
C2 C3 1.396(2) . ?
C2 C36 1.506(2) . ?
C2 C36X 1.790(10) . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(2) . ?
C4 C7 1.533(2) . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.501(2) . ?
C7 C8 1.525(3) . ?
C7 C10 1.530(3) . ?
C7 C9 1.538(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.4483(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O2 C12 1.4480(18) . ?
C12 C14 1.506(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O3 C13 1.340(2) . ?
C13 C18 1.411(2) . ?
C13 C14 1.417(2) . ?
C14 C15 1.396(2) . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(2) . ?
C16 C19 1.535(2) . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C23 1.512(2) . ?
C19 C22 1.515(3) . ?
C19 C21 1.530(3) . ?
C19 C20 1.544(3) . ?
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 O4 1.4463(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O4 C24 1.4537(18) . ?
C24 C26 1.510(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O5 C25 1.340(2) . ?
C25 C26 1.403(2) . ?
C25 C30 1.422(2) . ?
C26 C27 1.395(2) . ?
C27 C28 1.394(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(3) . ?
C28 C31 1.539(3) . ?
C29 C30 1.386(2) . ?
C29 H29 0.9500 . ?
C30 C35 1.497(2) . ?
C31 C32 1.528(3) . ?
C31 C34 1.535(3) . ?
C31 C33 1.552(3) . ?
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 . ?
C35 O6X 1.335(7) . ?
C35 O6 1.473(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
O6 C36 1.443(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O6X C36X 1.463(12) . ?
C36X H36C 0.9900 . ?
C36X H36D 0.9900 . ?
O7 C37 1.463(3) . ?
O7 H7 0.888(18) . ?
O7X C37 1.509(4) . ?
O7X H7X 0.832(19) . ?
C37 C38 1.504(3) . ?
C37 C40 1.516(4) . ?
C37 C39 1.516(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7 O2 0.888(18) 2.09(2) 2.916(6) 154(3) . yes
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
O6X Li3 O1 C1 -15.4(4) . . . . ?
O3 Li3 O1 C1 -144.99(15) 2_676 . . . ?
O5 Li3 O1 C1 102.5(2) . . . . ?
O6X Li3 O1 Li1 -160.4(3) . . . . ?
O3 Li3 O1 Li1 70.00(18) 2_676 . . . ?
O5 Li3 O1 Li1 -42.5(2) . . . . ?
O5 Li1 O1 C1 145.33(15) 2_676 . . . ?
O3 Li1 O1 C1 -102.6(2) . . . . ?
O2 Li1 O1 C1 -7.0(2) . . . . ?
O5 Li1 O1 Li3 -69.40(18) 2_676 . . . ?
O3 Li1 O1 Li3 42.7(2) . . . . ?
O2 Li1 O1 Li3 138.25(14) . . . . ?
Li3 O1 C1 C6 -160.01(17) . . . . ?
Li1 O1 C1 C6 -22.5(3) . . . . ?
Li3 O1 C1 C2 19.2(3) . . . . ?
Li1 O1 C1 C2 156.75(18) . . . . ?
O1 C1 C2 C3 -178.02(18) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
O1 C1 C2 C36 0.8(3) . . . . ?
C6 C1 C2 C36 -179.90(17) . . . . ?
O1 C1 C2 C36X -43.6(5) . . . . ?
C6 C1 C2 C36X 135.7(4) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C36 C2 C3 C4 -179.27(18) . . . . ?
C36X C2 C3 C4 -136.9(4) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C2 C3 C4 C7 178.26(18) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C7 C4 C5 C6 -177.86(16) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C11 175.03(15) . . . . ?
O1 C1 C6 C5 178.38(16) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
O1 C1 C6 C11 2.9(3) . . . . ?
C2 C1 C6 C11 -176.34(16) . . . . ?
C3 C4 C7 C8 -44.0(2) . . . . ?
C5 C4 C7 C8 134.97(19) . . . . ?
C3 C4 C7 C10 -164.37(18) . . . . ?
C5 C4 C7 C10 14.6(3) . . . . ?
C3 C4 C7 C9 75.8(2) . . . . ?
C5 C4 C7 C9 -105.22(19) . . . . ?
C5 C6 C11 O2 -113.87(16) . . . . ?
C1 C6 C11 O2 61.59(19) . . . . ?
C5 C6 C11 Li1 -165.54(15) . . . . ?
C1 C6 C11 Li1 9.92(18) . . . . ?
C6 C11 O2 C12 177.98(12) . . . . ?
Li1 C11 O2 C12 -98.70(14) . . . . ?
C6 C11 O2 Li1 -83.32(13) . . . . ?
C11 O2 C12 C14 -176.38(12) . . . . ?
Li1 O2 C12 C14 85.36(15) . . . . ?
C11 O2 C12 Li1 98.25(15) . . . . ?
Li3 O3 C13 C18 78.9(2) 2_676 . . . ?
Li1 O3 C13 C18 -164.73(14) . . . . ?
Li2 O3 C13 C18 -58.97(16) . . . . ?
Li3 O3 C13 C14 -103.64(19) 2_676 . . . ?
Li1 O3 C13 C14 12.8(2) . . . . ?
Li2 O3 C13 C14 118.51(16) . . . . ?
Li3 O3 C13 Li2 137.85(19) 2_676 . . . ?
Li1 O3 C13 Li2 -105.76(16) . . . . ?
O3 C13 C14 C15 -176.72(13) . . . . ?
C18 C13 C14 C15 0.8(2) . . . . ?
Li2 C13 C14 C15 -117.45(17) . . . . ?
O3 C13 C14 C12 -0.6(2) . . . . ?
C18 C13 C14 C12 176.97(13) . . . . ?
Li2 C13 C14 C12 58.7(2) . . . . ?
O2 C12 C14 C15 117.39(15) . . . . ?
Li1 C12 C14 C15 169.06(13) . . . . ?
O2 C12 C14 C13 -58.73(18) . . . . ?
Li1 C12 C14 C13 -7.06(16) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C12 C14 C15 C16 -176.36(14) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C14 C15 C16 C19 175.42(15) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C19 C16 C17 C18 -175.78(15) . . . . ?
C16 C17 C18 C13 0.8(2) . . . . ?
C16 C17 C18 C23 177.43(14) . . . . ?
O3 C13 C18 C17 176.48(13) . . . . ?
C14 C13 C18 C17 -1.1(2) . . . . ?
Li2 C13 C18 C17 137.07(14) . . . . ?
O3 C13 C18 C23 -0.2(2) . . . . ?
C14 C13 C18 C23 -177.81(12) . . . . ?
Li2 C13 C18 C23 -39.65(14) . . . . ?
C15 C16 C19 C22 139.1(2) . . . . ?
C17 C16 C19 C22 -45.6(2) . . . . ?
C15 C16 C19 C21 15.6(2) . . . . ?
C17 C16 C19 C21 -169.10(15) . . . . ?
C15 C16 C19 C20 -102.7(2) . . . . ?
C17 C16 C19 C20 72.5(2) . . . . ?
C17 C18 C23 O4 -108.53(16) . . . . ?
C13 C18 C23 O4 68.12(17) . . . . ?
C17 C18 C23 Li2 -139.95(15) . . . . ?
C13 C18 C23 Li2 36.71(14) . . . . ?
C18 C23 O4 C24 -170.80(13) . . . . ?
Li2 C23 O4 C24 -120.46(16) . . . . ?
C18 C23 O4 Li2 -50.34(16) . . . . ?
C23 O4 C24 C26 169.18(13) . . . . ?
Li2 O4 C24 C26 48.68(16) . . . . ?
C23 O4 C24 Li2 120.50(16) . . . . ?
Li1 O5 C25 C26 -80.3(2) 2_676 . . . ?
Li3 O5 C25 C26 164.79(15) . . . . ?
Li2 O5 C25 C26 58.28(17) . . . . ?
Li1 O5 C25 C30 101.95(18) 2_676 . . . ?
Li3 O5 C25 C30 -13.0(2) . . . . ?
Li2 O5 C25 C30 -119.49(16) . . . . ?
Li1 O5 C25 Li2 -138.55(19) 2_676 . . . ?
Li3 O5 C25 Li2 106.51(17) . . . . ?
O5 C25 C26 C27 -178.13(13) . . . . ?
C30 C25 C26 C27 -0.3(2) . . . . ?
Li2 C25 C26 C27 -139.09(15) . . . . ?
O5 C25 C26 C24 0.8(2) . . . . ?
C30 C25 C26 C24 178.69(13) . . . . ?
Li2 C25 C26 C24 39.88(15) . . . . ?
O4 C24 C26 C27 111.54(16) . . . . ?
Li2 C24 C26 C27 142.12(15) . . . . ?
O4 C24 C26 C25 -67.43(18) . . . . ?
Li2 C24 C26 C25 -36.85(14) . . . . ?
C25 C26 C27 C28 -0.7(2) . . . . ?
C24 C26 C27 C28 -179.64(14) . . . . ?
C26 C27 C28 C29 1.1(2) . . . . ?
C26 C27 C28 C31 179.47(15) . . . . ?
C27 C28 C29 C30 -0.6(2) . . . . ?
C31 C28 C29 C30 -179.05(15) . . . . ?
C28 C29 C30 C25 -0.3(2) . . . . ?
C28 C29 C30 C35 176.88(15) . . . . ?
O5 C25 C30 C29 178.58(14) . . . . ?
C26 C25 C30 C29 0.8(2) . . . . ?
Li2 C25 C30 C29 119.43(18) . . . . ?
O5 C25 C30 C35 1.4(2) . . . . ?
C26 C25 C30 C35 -176.45(14) . . . . ?
Li2 C25 C30 C35 -57.8(2) . . . . ?
C27 C28 C31 C32 -0.1(2) . . . . ?
C29 C28 C31 C32 178.21(16) . . . . ?
C27 C28 C31 C34 -120.08(19) . . . . ?
C29 C28 C31 C34 58.2(2) . . . . ?
C27 C28 C31 C33 120.04(19) . . . . ?
C29 C28 C31 C33 -61.7(2) . . . . ?
C29 C30 C35 O6X -143.8(5) . . . . ?
C25 C30 C35 O6X 33.4(6) . . . . ?
C29 C30 C35 O6 -119.47(16) . . . . ?
C25 C30 C35 O6 57.71(19) . . . . ?
C29 C30 C35 Li3 -170.81(14) . . . . ?
C25 C30 C35 Li3 6.37(17) . . . . ?
C30 C35 O6 C36 173.28(14) . . . . ?
Li3 C35 O6 C36 -100.00(18) . . . . ?
C30 C35 O6 Li3 -86.71(15) . . . . ?
C35 O6 C36 C2 -177.91(14) . . . . ?
Li3 O6 C36 C2 83.09(17) . . . . ?
C35 O6 C36 Li3 99.01(17) . . . . ?
C3 C2 C36 O6 116.8(2) . . . . ?
C1 C2 C36 O6 -62.0(2) . . . . ?
C3 C2 C36 Li3 166.88(18) . . . . ?
C1 C2 C36 Li3 -12.0(2) . . . . ?
C30 C35 O6X C36X 73.0(7) . . . . ?
Li3 C35 O6X C36X 113.3(8) . . . . ?
C30 C35 O6X Li3 -40.4(8) . . . . ?
C35 O6X C36X C2 -178.0(5) . . . . ?
Li3 O6X C36X C2 -65.9(7) . . . . ?
C35 O6X C36X Li3 -112.1(7) . . . . ?
C3 C2 C36X O6X -149.5(6) . . . . ?
C1 C2 C36X O6X 71.4(7) . . . . ?
C3 C2 C36X Li3 173.41(17) . . . . ?
C1 C2 C36X Li3 34.3(4) . . . . ?
Li2 O7 C37 C38 31.7(7) . . . . ?
Li2 O7 C37 C40 -85.6(6) . . . . ?
Li2 O7 C37 C39 159.4(5) . . . . ?
Li2 O7X C37 C38 88.7(6) . . . . ?
Li2 O7X C37 C40 -27.5(7) . . . . ?
Li2 O7X C37 C39 -155.8(5) . . . . ?
