#------------------------------------------------------------------------------
#$Date: 2019-11-26 10:42:14 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/34/4133482.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_4133482
loop_
_publ_author_name
'Dong, Shaoqiang'
'Gopalakrishna, Tullimilli Y.'
'Han, Yi'
'Phan, Hoa'
'Tao, Tao'
'Ni, Yong'
'Liu, Gang'
'Chi, Chunyan'
_publ_section_title
;
 Extended Bis(anthraoxa)quinodimethanes with Nine and Ten Consecutively
 Fused Six-Membered Rings: Neutral Diradicaloids and Charged Diradical
 Dianions/Dications.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              62
_journal_page_last               66
_journal_paper_doi               10.1021/jacs.8b10279
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C178 H234 Li2 O18'
_chemical_formula_weight         2675.52
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                116.776(3)
_cell_angle_beta                 100.802(4)
_cell_angle_gamma                99.945(3)
_cell_formula_units_Z            1
_cell_length_a                   14.0023(14)
_cell_length_b                   17.9457(18)
_cell_length_c                   18.3619(18)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.48
_cell_measurement_theta_min      2.83
_cell_volume                     3868.4(7)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56456
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.859
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Dark_Red
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         13497
_refine_ls_number_restraints     376
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1475P)²+3.3676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2366
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11867
_reflns_number_total             13497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b10279_si_005.cif
_cod_data_source_block           h693
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4133482
_shelx_shelxl_version_number     2014/7
_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. 
;
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
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
O1 O 0.57535(12) 0.37428(9) 0.79553(10) 0.0303(4) Uani 1 1 d . . . . .
C1 C 0.74185(16) 0.33022(13) 0.49972(14) 0.0261(4) Uani 1 1 d . . . . .
C2 C 0.74165(17) 0.27061(14) 0.41637(14) 0.0284(5) Uani 1 1 d . . . . .
H2 H 0.6972 0.2128 0.3876 0.034 Uiso 1 1 calc R U . . .
C3 C 0.80388(18) 0.29415(14) 0.37609(14) 0.0310(5) Uani 1 1 d . . . . .
H3 H 0.8023 0.2528 0.3203 0.037 Uiso 1 1 calc R U . . .
C4 C 0.87025(18) 0.37978(15) 0.41754(14) 0.0308(5) Uani 1 1 d . . . . .
H4 H 0.9139 0.3959 0.3899 0.037 Uiso 1 1 calc R U . . .
C5 C 0.87160(17) 0.43958(14) 0.49764(14) 0.0280(4) Uani 1 1 d . . . . .
H5 H 0.9161 0.4972 0.5244 0.034 Uiso 1 1 calc R U . . .
C6 C 0.80846(16) 0.41820(14) 0.54202(14) 0.0264(4) Uani 1 1 d . . . . .
C7 C 0.80880(17) 0.47930(13) 0.62385(14) 0.0273(4) Uani 1 1 d . . . . .
C8 C 0.74763(17) 0.45561(14) 0.66754(14) 0.0273(4) Uani 1 1 d . . . . .
C9 C 0.68522(17) 0.36583(14) 0.62642(14) 0.0268(4) Uani 1 1 d . . . . .
C10 C 0.68045(16) 0.30584(13) 0.54360(14) 0.0264(4) Uani 1 1 d . . . . .
C11 C 0.62842(17) 0.34292(14) 0.67484(14) 0.0277(4) Uani 1 1 d . . . . .
H11 H 0.5889 0.2841 0.6512 0.033 Uiso 1 1 calc R U . . .
C12 C 0.63032(17) 0.40393(14) 0.75381(14) 0.0282(5) Uani 1 1 d . . . . .
C13 C 0.68669(17) 0.49481(14) 0.79455(14) 0.0291(5) Uani 1 1 d . . . . .
C14 C 0.74517(17) 0.51636(14) 0.74883(14) 0.0299(5) Uani 1 1 d . . . . .
H14 H 0.7854 0.5752 0.7741 0.036 Uiso 1 1 calc R U . . .
C15 C 0.67875(18) 0.55408(14) 0.87372(14) 0.0304(5) Uani 1 1 d . . . . .
C16 C 0.61024(17) 0.52400(14) 0.91029(14) 0.0278(5) Uani 1 1 d . . . . .
C17 C 0.55983(17) 0.43260(14) 0.87057(13) 0.0277(5) Uani 1 1 d . . . . .
C18 C 0.58920(17) 0.57790(14) 0.98451(14) 0.0287(5) Uani 1 1 d . . . . .
H18 H 0.6206 0.6391 1.0124 0.034 Uiso 1 1 calc R U . . .
C19 C 0.52389(16) 0.54607(13) 1.01995(13) 0.0256(4) Uani 1 1 d . . . . .
C20 C 0.60829(17) 0.21554(13) 0.49746(13) 0.0271(4) Uani 1 1 d . . . . .
C21 C 0.63724(17) 0.14784(14) 0.50548(15) 0.0305(5) Uani 1 1 d . . . . .
C22 C 0.57028(19) 0.06330(15) 0.45724(16) 0.0349(5) Uani 1 1 d . . . . .
H22 H 0.5899 0.0175 0.4627 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4765(2) 0.04427(15) 0.40195(15) 0.0366(5) Uani 1 1 d . . . . .
C24 C 0.4477(2) 0.11255(16) 0.39659(16) 0.0387(5) Uani 1 1 d . . . . .
H24 H 0.3824 0.1009 0.3604 0.046 Uiso 1 1 calc R U . . .
C25 C 0.51279(18) 0.19783(15) 0.44334(15) 0.0329(5) Uani 1 1 d . . . . .
C26 C 0.73890(19) 0.16582(17) 0.56494(19) 0.0430(6) Uani 1 1 d . . . . .
H26A H 0.7506 0.1105 0.5561 0.065 Uiso 1 1 calc R U . . .
H26B H 0.7397 0.2011 0.6243 0.065 Uiso 1 1 calc R U . . .
H26C H 0.7926 0.1976 0.5532 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4079(2) -0.04837(17) 0.34677(18) 0.0513(7) Uani 1 1 d . . . . .
H27A H 0.3386 -0.0478 0.3252 0.077 Uiso 1 1 calc R U . . .
H27B H 0.4076 -0.0775 0.3808 0.077 Uiso 1 1 calc R U . . .
H27C H 0.4328 -0.0799 0.2985 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4798(2) 0.26932(18) 0.43307(19) 0.0465(6) Uani 1 1 d . . . . .
H28A H 0.4056 0.2509 0.4090 0.070 Uiso 1 1 calc R U . . .
H28B H 0.5116 0.2809 0.3945 0.070 Uiso 1 1 calc R U . . .
H28C H 0.5008 0.3226 0.4890 0.070 Uiso 1 1 calc R U . . .
C29 C 0.49778(16) 0.39711(13) 0.90347(13) 0.0267(4) Uani 1 1 d . . . . .
C30 C 0.45798(17) 0.30100(14) 0.86497(13) 0.0284(5) Uani 1 1 d . . . . .
C31 C 0.5187(2) 0.25538(19) 0.8819(3) 0.0625(9) Uani 1 1 d . . . . .
H31 H 0.5887 0.2846 0.9128 0.075 Uiso 1 1 calc R U . . .
C32 C 0.4812(2) 0.16743(19) 0.8553(3) 0.0663(10) Uani 1 1 d . . . . .
H32 H 0.5261 0.1386 0.8693 0.080 Uiso 1 1 calc R U . . .
C33 C 0.38155(19) 0.12092(14) 0.80937(14) 0.0328(5) Uani 1 1 d . . . . .
C34 C 0.3213(2) 0.16662(18) 0.7892(2) 0.0531(7) Uani 1 1 d . . . . .
H34 H 0.2523 0.1366 0.7555 0.064 Uiso 1 1 calc R U . . .
C35 C 0.3582(2) 0.25488(17) 0.8166(2) 0.0519(7) Uani 1 1 d . . . . .
H35 H 0.3140 0.2838 0.8017 0.062 Uiso 1 1 calc R U . . .
C36 C 0.3369(2) 0.02619(15) 0.78674(16) 0.0383(6) Uani 1 1 d . . . . .
C37 C 0.4182(2) -0.02128(16) 0.78346(19) 0.0460(6) Uani 1 1 d . . . . .
H37A H 0.3865 -0.0817 0.7680 0.069 Uiso 1 1 calc R U . . .
H37B H 0.4695 0.0085 0.8397 0.069 Uiso 1 1 calc R U . . .
H37C H 0.4506 -0.0211 0.7406 0.069 Uiso 1 1 calc R U . . .
C38 C 0.2546(2) -0.02546(16) 0.70061(19) 0.0514(7) Uani 1 1 d . . . . .
H38A H 0.2292 -0.0860 0.6872 0.077 Uiso 1 1 calc R U . . .
H38B H 0.2831 -0.0244 0.6561 0.077 Uiso 1 1 calc R U . . .
H38C H 0.1985 0.0007 0.7030 0.077 Uiso 1 1 calc R U . . .
C39 C 0.2909(3) 0.02877(18) 0.8574(2) 0.0527(7) Uani 1 1 d . . . . .
H39A H 0.2615 -0.0310 0.8449 0.079 Uiso 1 1 calc R U . . .
H39B H 0.2376 0.0580 0.8597 0.079 Uiso 1 1 calc R U . . .
H39C H 0.3442 0.0609 0.9127 0.079 Uiso 1 1 calc R U . . .
C40 C 0.87451(18) 0.57207(14) 0.66891(14) 0.0311(5) Uani 1 1 d . . . . .
C41 C 0.97369(19) 0.59553(16) 0.72059(15) 0.0373(5) Uani 1 1 d . . . . .
C42 C 1.0309(2) 0.68352(17) 0.76821(17) 0.0448(6) Uani 1 1 d . . . . .
H42 H 1.0982 0.6991 0.8035 0.054 Uiso 1 1 calc R U . . .
C43 C 0.9927(2) 0.74767(17) 0.76551(17) 0.0467(7) Uani 1 1 d . . . . .
C44 C 0.8949(2) 0.72426(16) 0.71432(19) 0.0473(7) Uani 1 1 d . . . . .
H44 H 0.8678 0.7685 0.7121 0.057 Uiso 1 1 calc R U . . .
C45 C 0.8340(2) 0.63681(15) 0.66529(16) 0.0384(6) Uani 1 1 d . . . . .
C46 C 1.0186(2) 0.52734(18) 0.72642(19) 0.0478(6) Uani 1 1 d . . . . .
H46A H 1.0848 0.5559 0.7707 0.072 Uiso 1 1 calc R U . . .
H46B H 1.0275 0.4895 0.6712 0.072 Uiso 1 1 calc R U . . .
H46C H 0.9728 0.4922 0.7411 0.072 Uiso 1 1 calc R U . . .
C47 C 1.0551(3) 0.84286(19) 0.8192(2) 0.0673(10) Uani 1 1 d . . . . .
H47A H 1.0196 0.8782 0.8029 0.101 Uiso 1 1 calc R U . . .
H47B H 1.1217 0.8498 0.8095 0.101 Uiso 1 1 calc R U . . .
H47C H 1.0641 0.8622 0.8798 0.101 Uiso 1 1 calc R U . . .
C48 C 0.7263(2) 0.61472(19) 0.6139(2) 0.0524(7) Uani 1 1 d . . . . .
H48A H 0.7096 0.6686 0.6235 0.079 Uiso 1 1 calc R U . . .
H48B H 0.6805 0.5830 0.6316 0.079 Uiso 1 1 calc R U . . .
H48C H 0.7184 0.5781 0.5530 0.079 Uiso 1 1 calc R U . . .
C49 C 0.74040(18) 0.64814(14) 0.91663(14) 0.0310(5) Uani 1 1 d . . . . .
C50 C 0.84783(19) 0.67205(16) 0.94832(15) 0.0370(5) Uani 1 1 d . . . . .
C51 C 0.9048(2) 0.75858(17) 0.98219(17) 0.0434(6) Uani 1 1 d . . . . .
H51 H 0.9768 0.7741 1.0030 0.052 Uiso 1 1 calc R U . . .
C52 C 0.8591(2) 0.82270(16) 0.98631(16) 0.0436(6) Uani 1 1 d . . . . .
C53 C 0.7546(2) 0.79863(16) 0.95609(16) 0.0425(6) Uani 1 1 d . . . . .
H53 H 0.7224 0.8420 0.9593 0.051 Uiso 1 1 calc R U . . .
C54 C 0.6941(2) 0.71267(15) 0.92082(15) 0.0366(5) Uani 1 1 d . . . . .
C55 C 0.9031(2) 0.60650(18) 0.94477(18) 0.0447(6) Uani 1 1 d . . . . .
H55A H 0.9690 0.6363 0.9894 0.067 Uiso 1 1 calc R U . . .
H55B H 0.9137 0.5772 0.8885 0.067 Uiso 1 1 calc R U . . .
H55C H 0.8625 0.5632 0.9541 0.067 Uiso 1 1 calc R U . . .
C56 C 0.9222(3) 0.91545(18) 1.0202(2) 0.0604(8) Uani 1 1 d . . . . .
H56A H 0.9945 0.9204 1.0388 0.091 Uiso 1 1 calc R U . . .
H56B H 0.9098 0.9306 0.9749 0.091 Uiso 1 1 calc R U . . .
H56C H 0.9033 0.9554 1.0689 0.091 Uiso 1 1 calc R U . . .
C57 C 0.5810(2) 0.69204(18) 0.88702(19) 0.0465(6) Uani 1 1 d . . . . .
H57A H 0.5655 0.7368 0.8742 0.070 Uiso 1 1 calc R U . . .
H57B H 0.5496 0.6910 0.9301 0.070 Uiso 1 1 calc R U . . .
H57C H 0.5542 0.6349 0.8347 0.070 Uiso 1 1 calc R U . . .
Li1 Li 0.2308(3) 0.3509(3) 0.6461(3) 0.0396(9) Uani 1 1 d . . . . .
O2 O 0.32272(13) 0.43693(11) 0.63543(12) 0.0426(4) Uani 1 1 d . . . . .
O3 O 0.26926(14) 0.24430(11) 0.60626(13) 0.0466(5) Uani 1 1 d . . . . .
O4 O 0.09826(13) 0.31878(12) 0.56708(12) 0.0444(4) Uani 1 1 d . . . . .
O5 O 0.22660(15) 0.40864(13) 0.76205(12) 0.0490(5) Uani 1 1 d . . . . .
C58 C 0.4329(2) 0.46672(18) 0.6608(2) 0.0502(7) Uani 1 1 d . . . . .
H58A H 0.4602 0.4183 0.6294 0.060 Uiso 1 1 calc R U . . .
H58B H 0.4621 0.4903 0.7229 0.060 Uiso 1 1 calc R U . . .
C59 C 0.4574(2) 0.5370(2) 0.6381(2) 0.0609(8) Uani 1 1 d . . . . .
H59A H 0.4552 0.5121 0.5773 0.073 Uiso 1 1 calc R U . . .
H59B H 0.5251 0.5793 0.6748 0.073 Uiso 1 1 calc R U . . .
C60 C 0.3725(2) 0.5793(2) 0.6556(3) 0.0634(9) Uani 1 1 d . . . . .
H60A H 0.3897 0.6234 0.7168 0.076 Uiso 1 1 calc R U . . .
H60B H 0.3592 0.6075 0.6208 0.076 Uiso 1 1 calc R U . . .
C61 C 0.2828(2) 0.50400(18) 0.6300(2) 0.0470(6) Uani 1 1 d . . . . .
H61A H 0.2407 0.5223 0.6690 0.056 Uiso 1 1 calc R U . . .
H61B H 0.2401 0.4820 0.5709 0.056 Uiso 1 1 calc R U . . .
C62 C 0.2074(2) 0.15694(19) 0.5735(3) 0.0635(9) Uani 1 1 d . . . . .
H62A H 0.1453 0.1421 0.5277 0.076 Uiso 1 1 calc R U . . .
H62B H 0.1870 0.1504 0.6196 0.076 Uiso 1 1 calc R U . . .
C63 C 0.2724(2) 0.09875(19) 0.5388(3) 0.0681(10) Uani 1 1 d . . . . .
H63A H 0.2651 0.0814 0.4782 0.082 Uiso 1 1 calc R U . . .
H63B H 0.2544 0.0456 0.5436 0.082 Uiso 1 1 calc R U . . .
C64 C 0.3795(2) 0.15626(18) 0.5959(2) 0.0502(7) Uani 1 1 d . . . . .
H64A H 0.3961 0.1544 0.6498 0.060 Uiso 1 1 calc R U . . .
H64B H 0.4308 0.1389 0.5663 0.060 Uiso 1 1 calc R U . . .
C65 C 0.3729(2) 0.24595(18) 0.6123(2) 0.0476(6) Uani 1 1 d . . . . .
H65A H 0.4180 0.2918 0.6699 0.057 Uiso 1 1 calc R U . . .
H65B H 0.3938 0.2582 0.5693 0.057 Uiso 1 1 calc R U . . .
C66 C -0.0022(2) 0.28013(19) 0.56348(19) 0.0488(7) Uani 1 1 d . . . . .
H66A H -0.0454 0.3188 0.5656 0.059 Uiso 1 1 calc R U . . .
H66B H -0.0001 0.2693 0.6120 0.059 Uiso 1 1 calc R U . . .
C67 C -0.0430(2) 0.19447(18) 0.47860(18) 0.0454(6) Uani 1 1 d . . . . .
H67A H -0.0311 0.1453 0.4863 0.055 Uiso 1 1 calc R U . . .
H67B H -0.1168 0.1817 0.4530 0.055 Uiso 1 1 calc R U . . .
C68 C 0.0170(3) 0.2098(2) 0.4231(2) 0.0551(7) Uani 1 1 d . . . . .
H68A H 0.0530 0.1652 0.4017 0.066 Uiso 1 1 calc R U . . .
H68B H -0.0285 0.2079 0.3736 0.066 Uiso 1 1 calc R U . . .
C69 C 0.0920(2) 0.3001(2) 0.4818(2) 0.0571(8) Uani 1 1 d . . . . .
H69A H 0.1595 0.3009 0.4725 0.068 Uiso 1 1 calc R U . . .
H69B H 0.0679 0.3438 0.4709 0.068 Uiso 1 1 calc R U . . .
C70 C 0.1445(2) 0.3814(2) 0.79063(19) 0.0511(7) Uani 1 1 d . . . . .
H70A H 0.1261 0.3176 0.7680 0.061 Uiso 1 1 calc R U . . .
H70B H 0.0836 0.3964 0.7710 0.061 Uiso 1 1 calc R U . . .
C71 C 0.1840(3) 0.4299(3) 0.8867(2) 0.0659(9) Uani 1 1 d . . . . .
H71A H 0.2215 0.3980 0.9078 0.079 Uiso 1 1 calc R U . . .
H71B H 0.1281 0.4399 0.9125 0.079 Uiso 1 1 calc R U . . .
C72 C 0.2545(3) 0.5152(2) 0.90574(19) 0.0593(8) Uani 1 1 d . . . . .
H72A H 0.2163 0.5570 0.9066 0.071 Uiso 1 1 calc R U . . .
H72B H 0.3080 0.5423 0.9613 0.071 Uiso 1 1 calc R U . . .
C73 C 0.2995(2) 0.48717(18) 0.83227(17) 0.0482(6) Uani 1 1 d . . . . .
H73A H 0.3118 0.5332 0.8165 0.058 Uiso 1 1 calc R U . . .
H73B H 0.3649 0.4760 0.8483 0.058 Uiso 1 1 calc R U . . .
O1S O 0.9228(3) 0.8435(2) 0.28521(19) 0.0971(10) Uani 1 1 d D . . . .
C1S C 0.9297(4) 0.8318(3) 0.2056(3) 0.1007(15) Uani 1 1 d D . . . .
H1SA H 0.8616 0.8164 0.1662 0.121 Uiso 1 1 calc R U . . .
H1SB H 0.9615 0.7850 0.1790 0.121 Uiso 1 1 calc R U . . .
C2S C 0.9943(4) 0.9171(3) 0.2256(3) 0.0823(11) Uani 1 1 d D . . . .
H2SA H 0.9519 0.9541 0.2197 0.099 Uiso 1 1 calc R U . . .
H2SB H 1.0368 0.9091 0.1867 0.099 Uiso 1 1 calc R U . . .
C3S C 1.0614(4) 0.9592(3) 0.3188(3) 0.0949(14) Uani 1 1 d D . . . .
H3SA H 1.1330 0.9602 0.3218 0.114 Uiso 1 1 calc R U . . .
H3SB H 1.0587 1.0195 0.3536 0.114 Uiso 1 1 calc R U . . .
C4S C 1.0150(3) 0.9009(4) 0.3475(3) 0.0927(14) Uani 1 1 d D . . . .
H4SA H 1.0613 0.8675 0.3557 0.111 Uiso 1 1 calc R U . . .
H4SB H 1.0028 0.9357 0.4028 0.111 Uiso 1 1 calc R U . . .
O2S O 0.2260(3) -0.0012(2) 0.2179(3) 0.0848(11) Uani 0.790(5) 1 d D U P A 1
C5S C 0.2667(6) -0.0309(4) 0.1496(5) 0.0924(15) Uani 0.790(5) 1 d D U P A 1
H5SA H 0.2170 -0.0841 0.0997 0.111 Uiso 0.790(5) 1 calc R U P A 1
H5SB H 0.3291 -0.0459 0.1659 0.111 Uiso 0.790(5) 1 calc R U P A 1
C6S C 0.2914(7) 0.0384(5) 0.1268(5) 0.1121(17) Uani 0.790(5) 1 d D U P A 1
H6SA H 0.2465 0.0207 0.0696 0.134 Uiso 0.790(5) 1 calc R U P A 1
H6SB H 0.3631 0.0514 0.1268 0.134 Uiso 0.790(5) 1 calc R U P A 1
C7S C 0.2728(7) 0.1175(5) 0.1967(7) 0.0944(17) Uani 0.790(5) 1 d D U P A 1
H7SA H 0.3372 0.1581 0.2420 0.113 Uiso 0.790(5) 1 calc R U P A 1
H7SB H 0.2396 0.1495 0.1728 0.113 Uiso 0.790(5) 1 calc R U P A 1
C8S C 0.2035(4) 0.0760(4) 0.2302(4) 0.0796(13) Uani 0.790(5) 1 d D U P A 1
H8SA H 0.2150 0.1160 0.2918 0.095 Uiso 0.790(5) 1 calc R U P A 1
H8SB H 0.1316 0.0629 0.1990 0.095 Uiso 0.790(5) 1 calc R U P A 1
O2X O 0.1746(13) 0.0463(12) 0.1529(13) 0.121(3) Uani 0.210(5) 1 d D U P A 2
C5X C 0.2115(17) -0.0211(14) 0.1077(16) 0.110(4) Uani 0.210(5) 1 d D U P A 2
H5X1 H 0.2131 -0.0260 0.0521 0.132 Uiso 0.210(5) 1 calc R U P A 2
H5X2 H 0.1698 -0.0773 0.0976 0.132 Uiso 0.210(5) 1 calc R U P A 2
C6X C 0.3190(17) 0.0057(14) 0.1670(18) 0.105(3) Uani 0.210(5) 1 d D U P A 2
H6X1 H 0.3609 -0.0301 0.1380 0.126 Uiso 0.210(5) 1 calc R U P A 2
H6X2 H 0.3186 0.0041 0.2201 0.126 Uiso 0.210(5) 1 calc R U P A 2
C7X C 0.3530(15) 0.0996(14) 0.1833(15) 0.091(3) Uani 0.210(5) 1 d D U P A 2
H7X1 H 0.4151 0.1365 0.2326 0.109 Uiso 0.210(5) 1 calc R U P A 2
H7X2 H 0.3625 0.1016 0.1321 0.109 Uiso 0.210(5) 1 calc R U P A 2
C8X C 0.2577(19) 0.1227(15) 0.203(3) 0.104(4) Uani 0.210(5) 1 d D U P A 2
H8X1 H 0.2653 0.1451 0.2646 0.124 Uiso 0.210(5) 1 calc R U P A 2
H8X2 H 0.2465 0.1685 0.1892 0.124 Uiso 0.210(5) 1 calc R U P A 2
O3S O 0.9070(3) 0.2926(2) 0.7963(3) 0.0735(11) Uani 0.705(5) 1 d . U P B 1
C9S C 0.8421(4) 0.2314(3) 0.8072(4) 0.0662(12) Uani 0.705(5) 1 d . U P B 1
H9SA H 0.8804 0.2207 0.8509 0.079 Uiso 0.705(5) 1 calc R U P B 1
H9SB H 0.8126 0.1753 0.7527 0.079 Uiso 0.705(5) 1 calc R U P B 1
C10S C 0.7609(4) 0.2691(3) 0.8351(4) 0.0647(12) Uani 0.705(5) 1 d . U P B 1
H10A H 0.7352 0.2483 0.8715 0.078 Uiso 0.705(5) 1 calc R U P B 1
H10B H 0.7035 0.2540 0.7854 0.078 Uiso 0.705(5) 1 calc R U P B 1
C11S C 0.8143(5) 0.3675(5) 0.8863(4) 0.0631(14) Uani 0.705(5) 1 d . U P B 1
H11A H 0.8552 0.3864 0.9451 0.076 Uiso 0.705(5) 1 calc R U P B 1
H11B H 0.7656 0.4019 0.8886 0.076 Uiso 0.705(5) 1 calc R U P B 1
C12S C 0.8818(4) 0.3733(4) 0.8307(5) 0.0664(14) Uani 0.705(5) 1 d . U P B 1
H12A H 0.8446 0.3807 0.7841 0.080 Uiso 0.705(5) 1 calc R U P B 1
H12B H 0.9441 0.4234 0.8657 0.080 Uiso 0.705(5) 1 calc R U P B 1
O3X O 0.8114(7) 0.3196(6) 0.9401(6) 0.075(2) Uani 0.295(5) 1 d . U P B 2
C9X C 0.7942(10) 0.2385(8) 0.8690(9) 0.069(2) Uani 0.295(5) 1 d . U P B 2
H9XA H 0.7290 0.1980 0.8588 0.083 Uiso 0.295(5) 1 calc R U P B 2
H9XB H 0.8497 0.2130 0.8776 0.083 Uiso 0.295(5) 1 calc R U P B 2
C10X C 0.7906(12) 0.2541(9) 0.7925(10) 0.069(2) Uani 0.295(5) 1 d . U P B 2
H10C H 0.8204 0.2146 0.7516 0.083 Uiso 0.295(5) 1 calc R U P B 2
H10D H 0.7203 0.2465 0.7622 0.083 Uiso 0.295(5) 1 calc R U P B 2
C11X C 0.8557(13) 0.3489(11) 0.8374(12) 0.068(2) Uani 0.295(5) 1 d . U P B 2
H11C H 0.9285 0.3531 0.8434 0.082 Uiso 0.295(5) 1 calc R U P B 2
H11D H 0.8334 0.3787 0.8061 0.082 Uiso 0.295(5) 1 calc R U P B 2
C12X C 0.8383(15) 0.3836(13) 0.9166(12) 0.070(3) Uani 0.295(5) 1 d . U P B 2
H12C H 0.7829 0.4110 0.9149 0.084 Uiso 0.295(5) 1 calc R U P B 2
H12D H 0.9004 0.4297 0.9606 0.084 Uiso 0.295(5) 1 calc R U P B 2
O4S O 0.3592(4) 0.8722(3) 0.9981(3) 0.1311(14) Uani 1 1 d . . . . .
C13S C 0.2930(5) 0.7855(4) 0.9587(3) 0.1123(18) Uani 1 1 d . . . . .
H13A H 0.2210 0.7847 0.9431 0.135 Uiso 1 1 calc R U . . .
H13B H 0.3025 0.7615 0.9977 0.135 Uiso 1 1 calc R U . . .
C14S C 0.3236(3) 0.7312(3) 0.8762(4) 0.0980(16) Uani 1 1 d . . . . .
H14A H 0.3759 0.7040 0.8879 0.118 Uiso 1 1 calc R U . . .
H14B H 0.2639 0.6855 0.8285 0.118 Uiso 1 1 calc R U . . .
C15S C 0.3651(4) 0.8017(3) 0.8583(3) 0.0836(12) Uani 1 1 d . . . . .
H15A H 0.4128 0.7855 0.8244 0.100 Uiso 1 1 calc R U . . .
H15B H 0.3095 0.8132 0.8266 0.100 Uiso 1 1 calc R U . . .
C16S C 0.4171(5) 0.8772(3) 0.9421(4) 0.1081(17) Uani 1 1 d . . . . .
H16A H 0.4873 0.8765 0.9629 0.130 Uiso 1 1 calc R U . . .
H16B H 0.4204 0.9316 0.9398 0.130 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C12 O1 C17 120.82(17) . .
C2 C1 C10 122.40(19) . .
C2 C1 C6 118.53(19) . .
C10 C1 C6 119.06(18) . .
C3 C2 C1 121.8(2) . .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C2 C3 C4 120.04(19) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 119.9(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 122.1(2) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C7 C6 C5 122.45(19) . .
C7 C6 C1 119.88(19) . .
C5 C6 C1 117.66(19) . .
C6 C7 C8 121.27(19) . .
C6 C7 C40 121.57(19) . .
C8 C7 C40 117.16(18) . .
C14 C8 C7 122.1(2) . .
C14 C8 C9 119.49(19) . .
C7 C8 C9 118.37(19) . .
C10 C9 C11 122.4(2) . .
C10 C9 C8 120.75(19) . .
C11 C9 C8 116.81(19) . .
C9 C10 C1 120.49(19) . .
C9 C10 C20 121.02(19) . .
C1 C10 C20 118.45(18) . .
C12 C11 C9 121.1(2) . .
C12 C11 H11 119.4 . .
C9 C11 H11 119.4 . .
C11 C12 O1 116.27(19) . .
C11 C12 C13 123.53(19) . .
O1 C12 C13 120.20(18) . .
C15 C13 C14 125.3(2) . .
C15 C13 C12 119.49(19) . .
C14 C13 C12 115.24(19) . .
C13 C14 C8 123.6(2) . .
C13 C14 H14 118.2 . .
C8 C14 H14 118.2 . .
C13 C15 C16 119.3(2) . .
C13 C15 C49 118.86(19) . .
C16 C15 C49 121.85(19) . .
C18 C16 C17 115.96(19) . .
C18 C16 C15 124.5(2) . .
C17 C16 C15 119.56(19) . .
C29 C17 O1 116.40(19) . .
C29 C17 C16 123.82(19) . .
O1 C17 C16 119.75(18) . .
C16 C18 C19 123.03(19) . .
C16 C18 H18 118.5 . .
C19 C18 H18 118.5 . .
C18 C19 C19 120.0(2) . 2_667
C18 C19 C29 122.34(19) . 2_667
C19 C19 C29 117.7(2) 2_667 2_667
C25 C20 C21 119.7(2) . .
C25 C20 C10 119.57(19) . .
C21 C20 C10 120.7(2) . .
C22 C21 C20 119.0(2) . .
C22 C21 C26 120.4(2) . .
C20 C21 C26 120.6(2) . .
C23 C22 C21 122.0(2) . .
C23 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C22 C23 C24 118.3(2) . .
C22 C23 C27 121.1(2) . .
C24 C23 C27 120.6(2) . .
C23 C24 C25 121.3(2) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C20 C25 C24 119.6(2) . .
C20 C25 C28 120.9(2) . .
C24 C25 C28 119.5(2) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C17 C29 C19 119.45(19) . 2_667
C17 C29 C30 121.05(19) . .
C19 C29 C30 119.38(18) 2_667 .
C31 C30 C35 116.9(2) . .
C31 C30 C29 120.2(2) . .
C35 C30 C29 122.7(2) . .
C30 C31 C32 121.9(3) . .
C30 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
C33 C32 C31 122.2(3) . .
C33 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C32 C33 C34 115.7(2) . .
C32 C33 C36 122.6(2) . .
C34 C33 C36 121.5(2) . .
C33 C34 C35 122.3(3) . .
C33 C34 H34 118.8 . .
C35 C34 H34 118.8 . .
C30 C35 C34 120.9(3) . .
C30 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
C38 C36 C37 108.1(2) . .
C38 C36 C33 111.5(2) . .
C37 C36 C33 112.0(2) . .
C38 C36 C39 109.5(2) . .
C37 C36 C39 108.3(2) . .
C33 C36 C39 107.38(19) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C45 119.6(2) . .
C41 C40 C7 120.1(2) . .
C45 C40 C7 120.1(2) . .
C40 C41 C42 119.4(2) . .
C40 C41 C46 120.6(2) . .
C42 C41 C46 120.0(2) . .
C43 C42 C41 121.9(3) . .
C43 C42 H42 119.0 . .
C41 C42 H42 119.0 . .
C42 C43 C44 118.5(2) . .
C42 C43 C47 121.1(3) . .
C44 C43 C47 120.3(3) . .
C43 C44 C45 121.9(3) . .
C43 C44 H44 119.0 . .
C45 C44 H44 119.0 . .
C40 C45 C44 118.7(3) . .
C40 C45 C48 121.1(2) . .
C44 C45 C48 120.1(2) . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 H47A 109.5 . .
C43 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C43 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C54 C49 C50 118.7(2) . .
C54 C49 C15 121.0(2) . .
C50 C49 C15 120.1(2) . .
C51 C50 C49 119.5(2) . .
C51 C50 C55 118.6(2) . .
C49 C50 C55 121.9(2) . .
C52 C51 C50 121.9(3) . .
C52 C51 H51 119.1 . .
C50 C51 H51 119.1 . .
C53 C52 C51 117.9(2) . .
C53 C52 C56 120.9(3) . .
C51 C52 C56 121.1(3) . .
C52 C53 C54 122.5(3) . .
C52 C53 H53 118.8 . .
C54 C53 H53 118.8 . .
C53 C54 C49 119.5(2) . .
C53 C54 C57 118.7(2) . .
C49 C54 C57 121.8(2) . .
C50 C55 H55A 109.5 . .
C50 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C50 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C52 C56 H56A 109.5 . .
C52 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C52 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O5 Li1 O3 117.8(2) . .
O5 Li1 O4 110.4(2) . .
O3 Li1 O4 104.6(2) . .
O5 Li1 O2 105.8(2) . .
O3 Li1 O2 110.4(2) . .
O4 Li1 O2 107.6(2) . .
C61 O2 C58 109.08(19) . .
C61 O2 Li1 115.77(19) . .
C58 O2 Li1 131.3(2) . .
C65 O3 C62 110.1(2) . .
C65 O3 Li1 120.8(2) . .
C62 O3 Li1 128.9(2) . .
C69 O4 C66 105.5(2) . .
C69 O4 Li1 118.4(2) . .
C66 O4 Li1 132.4(2) . .
C73 O5 C70 109.4(2) . .
C73 O5 Li1 126.2(2) . .
C70 O5 Li1 124.3(2) . .
O2 C58 C59 105.1(2) . .
O2 C58 H58A 110.7 . .
C59 C58 H58A 110.7 . .
O2 C58 H58B 110.7 . .
C59 C58 H58B 110.7 . .
H58A C58 H58B 108.8 . .
C58 C59 C60 102.0(2) . .
C58 C59 H59A 111.4 . .
C60 C59 H59A 111.4 . .
C58 C59 H59B 111.4 . .
C60 C59 H59B 111.4 . .
H59A C59 H59B 109.2 . .
C61 C60 C59 103.4(3) . .
C61 C60 H60A 111.1 . .
C59 C60 H60A 111.1 . .
C61 C60 H60B 111.1 . .
C59 C60 H60B 111.1 . .
H60A C60 H60B 109.0 . .
O2 C61 C60 106.7(2) . .
O2 C61 H61A 110.4 . .
C60 C61 H61A 110.4 . .
O2 C61 H61B 110.4 . .
C60 C61 H61B 110.4 . .
H61A C61 H61B 108.6 . .
O3 C62 C63 105.8(2) . .
O3 C62 H62A 110.6 . .
C63 C62 H62A 110.6 . .
O3 C62 H62B 110.6 . .
C63 C62 H62B 110.6 . .
H62A C62 H62B 108.7 . .
C62 C63 C64 103.1(3) . .
C62 C63 H63A 111.2 . .
C64 C63 H63A 111.2 . .
C62 C63 H63B 111.2 . .
C64 C63 H63B 111.2 . .
H63A C63 H63B 109.1 . .
C65 C64 C63 101.7(2) . .
C65 C64 H64A 111.4 . .
C63 C64 H64A 111.4 . .
C65 C64 H64B 111.4 . .
C63 C64 H64B 111.4 . .
H64A C64 H64B 109.3 . .
O3 C65 C64 106.6(2) . .
O3 C65 H65A 110.4 . .
C64 C65 H65A 110.4 . .
O3 C65 H65B 110.4 . .
C64 C65 H65B 110.4 . .
H65A C65 H65B 108.6 . .
O4 C66 C67 105.5(2) . .
O4 C66 H66A 110.7 . .
C67 C66 H66A 110.7 . .
O4 C66 H66B 110.7 . .
C67 C66 H66B 110.7 . .
H66A C66 H66B 108.8 . .
C68 C67 C66 103.9(2) . .
C68 C67 H67A 111.0 . .
C66 C67 H67A 111.0 . .
C68 C67 H67B 111.0 . .
C66 C67 H67B 111.0 . .
H67A C67 H67B 109.0 . .
C69 C68 C67 104.7(2) . .
C69 C68 H68A 110.8 . .
C67 C68 H68A 110.8 . .
C69 C68 H68B 110.8 . .
C67 C68 H68B 110.8 . .
H68A C68 H68B 108.9 . .
O4 C69 C68 106.3(2) . .
O4 C69 H69A 110.5 . .
C68 C69 H69A 110.5 . .
O4 C69 H69B 110.5 . .
C68 C69 H69B 110.5 . .
H69A C69 H69B 108.7 . .
O5 C70 C71 105.8(2) . .
O5 C70 H70A 110.6 . .
C71 C70 H70A 110.6 . .
O5 C70 H70B 110.6 . .
C71 C70 H70B 110.6 . .
H70A C70 H70B 108.7 . .
C70 C71 C72 102.2(3) . .
C70 C71 H71A 111.3 . .
C72 C71 H71A 111.3 . .
C70 C71 H71B 111.3 . .
C72 C71 H71B 111.3 . .
H71A C71 H71B 109.2 . .
C73 C72 C71 103.0(3) . .
C73 C72 H72A 111.2 . .
C71 C72 H72A 111.2 . .
C73 C72 H72B 111.2 . .
C71 C72 H72B 111.2 . .
H72A C72 H72B 109.1 . .
O5 C73 C72 106.5(2) . .
O5 C73 H73A 110.4 . .
C72 C73 H73A 110.4 . .
O5 C73 H73B 110.4 . .
C72 C73 H73B 110.4 . .
H73A C73 H73B 108.6 . .
C4S O1S C1S 108.2(4) . .
O1S C1S C2S 104.5(4) . .
O1S C1S H1SA 110.8 . .
C2S C1S H1SA 110.8 . .
O1S C1S H1SB 110.8 . .
C2S C1S H1SB 110.8 . .
H1SA C1S H1SB 108.9 . .
C1S C2S C3S 105.4(4) . .
C1S C2S H2SA 110.7 . .
C3S C2S H2SA 110.7 . .
C1S C2S H2SB 110.7 . .
C3S C2S H2SB 110.7 . .
H2SA C2S H2SB 108.8 . .
C4S C3S C2S 102.7(4) . .
C4S C3S H3SA 111.2 . .
C2S C3S H3SA 111.2 . .
C4S C3S H3SB 111.2 . .
C2S C3S H3SB 111.2 . .
H3SA C3S H3SB 109.1 . .
O1S C4S C3S 108.5(4) . .
O1S C4S H4SA 110.0 . .
C3S C4S H4SA 110.0 . .
O1S C4S H4SB 110.0 . .
C3S C4S H4SB 110.0 . .
H4SA C4S H4SB 108.4 . .
C5S O2S C8S 108.7(4) . .
O2S C5S C6S 109.6(5) . .
O2S C5S H5SA 109.7 . .
C6S C5S H5SA 109.7 . .
O2S C5S H5SB 109.7 . .
C6S C5S H5SB 109.7 . .
H5SA C5S H5SB 108.2 . .
C5S C6S C7S 104.0(6) . .
C5S C6S H6SA 111.0 . .
C7S C6S H6SA 111.0 . .
C5S C6S H6SB 111.0 . .
C7S C6S H6SB 111.0 . .
H6SA C6S H6SB 109.0 . .
C8S C7S C6S 102.3(6) . .
C8S C7S H7SA 111.3 . .
C6S C7S H7SA 111.3 . .
C8S C7S H7SB 111.3 . .
C6S C7S H7SB 111.3 . .
H7SA C7S H7SB 109.2 . .
O2S C8S C7S 107.3(5) . .
O2S C8S H8SA 110.3 . .
C7S C8S H8SA 110.3 . .
O2S C8S H8SB 110.3 . .
C7S C8S H8SB 110.3 . .
H8SA C8S H8SB 108.5 . .
C5X O2X C8X 107.8(15) . .
O2X C5X C6X 102.8(15) . .
O2X C5X H5X1 111.2 . .
C6X C5X H5X1 111.2 . .
O2X C5X H5X2 111.2 . .
C6X C5X H5X2 111.2 . .
H5X1 C5X H5X2 109.1 . .
C5X C6X C7X 97.4(15) . .
C5X C6X H6X1 112.3 . .
C7X C6X H6X1 112.3 . .
C5X C6X H6X2 112.3 . .
C7X C6X H6X2 112.3 . .
H6X1 C6X H6X2 109.9 . .
C8X C7X C6X 95.8(17) . .
C8X C7X H7X1 112.6 . .
C6X C7X H7X1 112.6 . .
C8X C7X H7X2 112.6 . .
C6X C7X H7X2 112.6 . .
H7X1 C7X H7X2 110.1 . .
O2X C8X C7X 108.0(16) . .
O2X C8X H8X1 110.1 . .
C7X C8X H8X1 110.1 . .
O2X C8X H8X2 110.1 . .
C7X C8X H8X2 110.1 . .
H8X1 C8X H8X2 108.4 . .
C9S O3S C12S 109.6(4) . .
O3S C9S C10S 106.9(4) . .
O3S C9S H9SA 110.3 . .
C10S C9S H9SA 110.3 . .
O3S C9S H9SB 110.3 . .
C10S C9S H9SB 110.3 . .
H9SA C9S H9SB 108.6 . .
C9S C10S C11S 103.2(5) . .
C9S C10S H10A 111.1 . .
C11S C10S H10A 111.1 . .
C9S C10S H10B 111.1 . .
C11S C10S H10B 111.1 . .
H10A C10S H10B 109.1 . .
C10S C11S C12S 99.2(5) . .
C10S C11S H11A 111.9 . .
C12S C11S H11A 111.9 . .
C10S C11S H11B 111.9 . .
C12S C11S H11B 111.9 . .
H11A C11S H11B 109.6 . .
O3S C12S C11S 105.8(5) . .
O3S C12S H12A 110.6 . .
C11S C12S H12A 110.6 . .
O3S C12S H12B 110.6 . .
C11S C12S H12B 110.6 . .
H12A C12S H12B 108.7 . .
C9X O3X C12X 107.4(12) . .
O3X C9X C10X 106.4(11) . .
O3X C9X H9XA 110.4 . .
C10X C9X H9XA 110.4 . .
O3X C9X H9XB 110.4 . .
C10X C9X H9XB 110.4 . .
H9XA C9X H9XB 108.6 . .
C11X C10X C9X 101.4(12) . .
C11X C10X H10C 111.5 . .
C9X C10X H10C 111.5 . .
C11X C10X H10D 111.5 . .
C9X C10X H10D 111.5 . .
H10C C10X H10D 109.3 . .
C12X C11X C10X 102.3(16) . .
C12X C11X H11C 111.3 . .
C10X C11X H11C 111.3 . .
C12X C11X H11D 111.3 . .
C10X C11X H11D 111.3 . .
H11C C11X H11D 109.2 . .
C11X C12X O3X 112.5(16) . .
C11X C12X H12C 109.1 . .
O3X C12X H12C 109.1 . .
C11X C12X H12D 109.1 . .
O3X C12X H12D 109.1 . .
H12C C12X H12D 107.8 . .
C13S O4S C16S 109.1(4) . .
O4S C13S C14S 105.2(5) . .
O4S C13S H13A 110.7 . .
C14S C13S H13A 110.7 . .
O4S C13S H13B 110.7 . .
C14S C13S H13B 110.7 . .
H13A C13S H13B 108.8 . .
C15S C14S C13S 100.4(4) . .
C15S C14S H14A 111.7 . .
C13S C14S H14A 111.7 . .
C15S C14S H14B 111.7 . .
C13S C14S H14B 111.7 . .
H14A C14S H14B 109.5 . .
C16S C15S C14S 104.3(4) . .
C16S C15S H15A 110.9 . .
C14S C15S H15A 110.9 . .
C16S C15S H15B 110.9 . .
C14S C15S H15B 110.9 . .
H15A C15S H15B 108.9 . .
O4S C16S C15S 106.6(5) . .
O4S C16S H16A 110.4 . .
C15S C16S H16A 110.4 . .
O4S C16S H16B 110.4 . .
C15S C16S H16B 110.4 . .
H16A C16S H16B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C12 1.382(3) .
O1 C17 1.390(2) .
C1 C2 1.417(3) .
C1 C10 1.424(3) .
C1 C6 1.443(3) .
C2 C3 1.371(3) .
C2 H2 0.9500 .
C3 C4 1.411(3) .
C3 H3 0.9500 .
C4 C5 1.370(3) .
C4 H4 0.9500 .
C5 C6 1.424(3) .
C5 H5 0.9500 .
C6 C7 1.404(3) .
C7 C8 1.413(3) .
C7 C40 1.499(3) .
C8 C14 1.408(3) .
C8 C9 1.449(3) .
C9 C10 1.392(3) .
C9 C11 1.440(3) .
C10 C20 1.497(3) .
C11 C12 1.359(3) .
C11 H11 0.9500 .
C12 C13 1.441(3) .
C13 C15 1.402(3) .
C13 C14 1.402(3) .
C14 H14 0.9500 .
C15 C16 1.432(3) .
C15 C49 1.503(3) .
C16 C18 1.393(3) .
C16 C17 1.432(3) .
C17 C29 1.370(3) .
C18 C19 1.401(3) .
C18 H18 0.9500 .
C19 C19 1.436(4) 2_667
C19 C29 1.444(3) 2_667
C20 C25 1.395(3) .
C20 C21 1.404(3) .
C21 C22 1.397(3) .
C21 C26 1.505(4) .
C22 C23 1.380(4) .
C22 H22 0.9500 .
C23 C24 1.392(4) .
C23 C27 1.510(3) .
C24 C25 1.397(3) .
C24 H24 0.9500 .
C25 C28 1.512(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C19 1.444(3) 2_667
C29 C30 1.486(3) .
C30 C31 1.364(4) .
C30 C35 1.378(4) .
C31 C32 1.389(4) .
C31 H31 0.9500 .
C32 C33 1.370(4) .
C32 H32 0.9500 .
C33 C34 1.384(4) .
C33 C36 1.534(3) .
C34 C35 1.390(4) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C38 1.521(4) .
C36 C37 1.530(4) .
C36 C39 1.540(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
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 C41 1.397(4) .
C40 C45 1.400(3) .
C41 C42 1.398(3) .
C41 C46 1.504(4) .
C42 C43 1.366(4) .
C42 H42 0.9500 .
C43 C44 1.378(4) .
C43 C47 1.516(4) .
C44 C45 1.406(4) .
C44 H44 0.9500 .
C45 C48 1.498(4) .
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 .
C49 C54 1.402(4) .
C49 C50 1.418(4) .
C50 C51 1.396(3) .
C50 C55 1.500(4) .
C51 C52 1.390(4) .
C51 H51 0.9500 .
C52 C53 1.377(4) .
C52 C56 1.514(3) .
C53 C54 1.400(3) .
C53 H53 0.9500 .
C54 C57 1.501(4) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
Li1 O5 1.922(5) .
Li1 O3 1.930(5) .
Li1 O4 1.936(5) .
Li1 O2 1.938(5) .
O2 C61 1.446(3) .
O2 C58 1.451(3) .
O3 C65 1.429(3) .
O3 C62 1.434(3) .
O4 C69 1.427(4) .
O4 C66 1.432(3) .
O5 C73 1.436(3) .
O5 C70 1.449(4) .
C58 C59 1.502(4) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.525(5) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.498(4) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.507(5) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.522(4) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.521(4) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.524(4) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.521(4) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.518(4) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.503(4) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.519(5) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.512(4) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
O1S C4S 1.400(5) .
O1S C1S 1.404(5) .
C1S C2S 1.480(6) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.540(6) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.479(6) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
O2S C5S 1.397(7) .
O2S C8S 1.403(6) .
C5S C6S 1.490(8) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S C7S 1.530(9) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S C8S 1.504(11) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
O2X C5X 1.375(16) .
O2X C8X 1.411(17) .
C5X C6X 1.532(16) .
C5X H5X1 0.9900 .
C5X H5X2 0.9900 .
C6X C7X 1.540(17) .
C6X H6X1 0.9900 .
C6X H6X2 0.9900 .
C7X C8X 1.522(18) .
C7X H7X1 0.9900 .
C7X H7X2 0.9900 .
C8X H8X1 0.9900 .
C8X H8X2 0.9900 .
O3S C9S 1.411(6) .
O3S C12S 1.436(7) .
C9S C10S 1.479(7) .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C10S C11S 1.532(9) .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
C11S C12S 1.538(10) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
C12S H12A 0.9900 .
C12S H12B 0.9900 .
O3X C9X 1.389(16) .
O3X C12X 1.42(2) .
C9X C10X 1.54(2) .
C9X H9XA 0.9900 .
C9X H9XB 0.9900 .
C10X C11X 1.52(2) .
C10X H10C 0.9900 .
C10X H10D 0.9900 .
C11X C12X 1.39(3) .
C11X H11C 0.9900 .
C11X H11D 0.9900 .
C12X H12C 0.9900 .
C12X H12D 0.9900 .
O4S C13S 1.427(7) .
O4S C16S 1.447(8) .
C13S C14S 1.577(8) .
C13S H13A 0.9900 .
C13S H13B 0.9900 .
C14S C15S 1.496(7) .
C14S H14A 0.9900 .
C14S H14B 0.9900 .
C15S C16S 1.448(7) .
C15S H15A 0.9900 .
C15S H15B 0.9900 .
C16S H16A 0.9900 .
C16S H16B 0.9900 .
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_4
C10 C1 C2 C3 -177.6(2) . .
C6 C1 C2 C3 1.0(3) . .
C1 C2 C3 C4 -0.2(4) . .
C2 C3 C4 C5 -0.7(4) . .
C3 C4 C5 C6 0.8(4) . .
C4 C5 C6 C7 -179.5(2) . .
C4 C5 C6 C1 0.1(3) . .
C2 C1 C6 C7 178.6(2) . .
C10 C1 C6 C7 -2.7(3) . .
C2 C1 C6 C5 -1.0(3) . .
C10 C1 C6 C5 177.73(19) . .
C5 C6 C7 C8 -178.0(2) . .
C1 C6 C7 C8 2.4(3) . .
C5 C6 C7 C40 1.5(3) . .
C1 C6 C7 C40 -178.1(2) . .
C6 C7 C8 C14 -178.6(2) . .
C40 C7 C8 C14 1.9(3) . .
C6 C7 C8 C9 1.0(3) . .
C40 C7 C8 C9 -178.50(19) . .
C14 C8 C9 C10 175.3(2) . .
C7 C8 C9 C10 -4.2(3) . .
C14 C8 C9 C11 -3.9(3) . .
C7 C8 C9 C11 176.5(2) . .
C11 C9 C10 C1 -176.8(2) . .
C8 C9 C10 C1 4.0(3) . .
C11 C9 C10 C20 5.4(3) . .
C8 C9 C10 C20 -173.76(19) . .
C2 C1 C10 C9 178.1(2) . .
C6 C1 C10 C9 -0.5(3) . .
C2 C1 C10 C20 -4.1(3) . .
C6 C1 C10 C20 177.29(19) . .
C10 C9 C11 C12 -176.4(2) . .
C8 C9 C11 C12 2.8(3) . .
C9 C11 C12 O1 -178.23(19) . .
C9 C11 C12 C13 0.9(4) . .
C17 O1 C12 C11 -170.46(19) . .
C17 O1 C12 C13 10.4(3) . .
C11 C12 C13 C15 175.8(2) . .
O1 C12 C13 C15 -5.1(3) . .
C11 C12 C13 C14 -3.3(3) . .
O1 C12 C13 C14 175.8(2) . .
C15 C13 C14 C8 -177.0(2) . .
C12 C13 C14 C8 2.0(3) . .
C7 C8 C14 C13 -178.9(2) . .
C9 C8 C14 C13 1.5(3) . .
C14 C13 C15 C16 175.4(2) . .
C12 C13 C15 C16 -3.5(3) . .
C14 C13 C15 C49 -2.8(4) . .
C12 C13 C15 C49 178.2(2) . .
C13 C15 C16 C18 -174.1(2) . .
C49 C15 C16 C18 4.1(4) . .
C13 C15 C16 C17 7.0(3) . .
C49 C15 C16 C17 -174.7(2) . .
C12 O1 C17 C29 175.06(19) . .
C12 O1 C17 C16 -6.8(3) . .
C18 C16 C17 C29 -2.9(3) . .
C15 C16 C17 C29 176.0(2) . .
C18 C16 C17 O1 179.1(2) . .
C15 C16 C17 O1 -2.0(3) . .
C17 C16 C18 C19 0.7(3) . .
C15 C16 C18 C19 -178.1(2) . .
C16 C18 C19 C19 0.7(4) . 2_667
C16 C18 C19 C29 -179.5(2) . 2_667
C9 C10 C20 C25 94.1(3) . .
C1 C10 C20 C25 -83.7(3) . .
C9 C10 C20 C21 -88.4(3) . .
C1 C10 C20 C21 93.8(2) . .
C25 C20 C21 C22 1.5(3) . .
C10 C20 C21 C22 -175.97(19) . .
C25 C20 C21 C26 -178.6(2) . .
C10 C20 C21 C26 3.9(3) . .
C20 C21 C22 C23 0.0(3) . .
C26 C21 C22 C23 -179.9(2) . .
C21 C22 C23 C24 -1.8(4) . .
C21 C22 C23 C27 176.5(2) . .
C22 C23 C24 C25 2.3(4) . .
C27 C23 C24 C25 -176.1(2) . .
C21 C20 C25 C24 -1.1(3) . .
C10 C20 C25 C24 176.4(2) . .
C21 C20 C25 C28 -179.7(2) . .
C10 C20 C25 C28 -2.2(3) . .
C23 C24 C25 C20 -0.8(4) . .
C23 C24 C25 C28 177.8(2) . .
O1 C17 C29 C19 -178.39(19) . 2_667
C16 C17 C29 C19 3.5(3) . 2_667
O1 C17 C29 C30 5.7(3) . .
C16 C17 C29 C30 -172.4(2) . .
C17 C29 C30 C31 78.5(3) . .
C19 C29 C30 C31 -97.5(3) 2_667 .
C17 C29 C30 C35 -106.4(3) . .
C19 C29 C30 C35 77.7(3) 2_667 .
C35 C30 C31 C32 -2.9(5) . .
C29 C30 C31 C32 172.5(3) . .
C30 C31 C32 C33 1.0(6) . .
C31 C32 C33 C34 1.7(5) . .
C31 C32 C33 C36 -174.2(3) . .
C32 C33 C34 C35 -2.4(5) . .
C36 C33 C34 C35 173.5(3) . .
C31 C30 C35 C34 2.2(5) . .
C29 C30 C35 C34 -173.2(3) . .
C33 C34 C35 C30 0.5(5) . .
C32 C33 C36 C38 -147.0(3) . .
C34 C33 C36 C38 37.3(3) . .
C32 C33 C36 C37 -25.8(4) . .
C34 C33 C36 C37 158.6(3) . .
C32 C33 C36 C39 93.0(3) . .
C34 C33 C36 C39 -82.7(3) . .
C6 C7 C40 C41 -88.8(3) . .
C8 C7 C40 C41 90.7(3) . .
C6 C7 C40 C45 96.7(3) . .
C8 C7 C40 C45 -83.8(3) . .
C45 C40 C41 C42 0.2(3) . .
C7 C40 C41 C42 -174.3(2) . .
C45 C40 C41 C46 179.3(2) . .
C7 C40 C41 C46 4.7(3) . .
C40 C41 C42 C43 -0.3(4) . .
C46 C41 C42 C43 -179.3(2) . .
C41 C42 C43 C44 0.2(4) . .
C41 C42 C43 C47 178.6(2) . .
C42 C43 C44 C45 0.0(4) . .
C47 C43 C44 C45 -178.4(2) . .
C41 C40 C45 C44 -0.1(3) . .
C7 C40 C45 C44 174.5(2) . .
C41 C40 C45 C48 -177.0(2) . .
C7 C40 C45 C48 -2.5(3) . .
C43 C44 C45 C40 0.0(4) . .
C43 C44 C45 C48 177.0(2) . .
C13 C15 C49 C54 107.8(3) . .
C16 C15 C49 C54 -70.4(3) . .
C13 C15 C49 C50 -67.7(3) . .
C16 C15 C49 C50 114.1(3) . .
C54 C49 C50 C51 -0.4(3) . .
C15 C49 C50 C51 175.2(2) . .
C54 C49 C50 C55 -179.0(2) . .
C15 C49 C50 C55 -3.4(3) . .
C49 C50 C51 C52 0.4(4) . .
C55 C50 C51 C52 178.9(2) . .
C50 C51 C52 C53 0.3(4) . .
C50 C51 C52 C56 -177.7(2) . .
C51 C52 C53 C54 -0.9(4) . .
C56 C52 C53 C54 177.1(2) . .
C52 C53 C54 C49 0.8(4) . .
C52 C53 C54 C57 -178.1(2) . .
C50 C49 C54 C53 -0.1(3) . .
C15 C49 C54 C53 -175.7(2) . .
C50 C49 C54 C57 178.8(2) . .
C15 C49 C54 C57 3.2(3) . .
C61 O2 C58 C59 -21.2(3) . .
Li1 O2 C58 C59 -177.7(3) . .
O2 C58 C59 C60 34.7(3) . .
C58 C59 C60 C61 -35.3(4) . .
C58 O2 C61 C60 -1.7(3) . .
Li1 O2 C61 C60 158.9(3) . .
C59 C60 C61 O2 23.3(4) . .
C65 O3 C62 C63 -13.3(4) . .
Li1 O3 C62 C63 170.7(3) . .
O3 C62 C63 C64 30.5(4) . .
C62 C63 C64 C65 -35.0(4) . .
C62 O3 C65 C64 -9.6(3) . .
Li1 O3 C65 C64 166.8(2) . .
C63 C64 C65 O3 27.9(3) . .
C69 O4 C66 C67 38.0(3) . .
Li1 O4 C66 C67 -119.1(3) . .
O4 C66 C67 C68 -25.1(3) . .
C66 C67 C68 C69 3.7(3) . .
C66 O4 C69 C68 -35.6(3) . .
Li1 O4 C69 C68 125.3(3) . .
C67 C68 C69 O4 18.9(3) . .
C73 O5 C70 C71 -16.8(3) . .
Li1 O5 C70 C71 166.5(3) . .
O5 C70 C71 C72 32.5(3) . .
C70 C71 C72 C73 -35.4(3) . .
C70 O5 C73 C72 -6.2(3) . .
Li1 O5 C73 C72 170.4(2) . .
C71 C72 C73 O5 26.2(3) . .
C4S O1S C1S C2S -33.9(6) . .
O1S C1S C2S C3S 26.4(6) . .
C1S C2S C3S C4S -10.1(6) . .
C1S O1S C4S C3S 27.9(6) . .
C2S C3S C4S O1S -9.9(6) . .
C8S O2S C5S C6S 11.6(7) . .
O2S C5S C6S C7S 6.8(9) . .
C5S C6S C7S C8S -20.8(9) . .
C5S O2S C8S C7S -25.8(7) . .
C6S C7S C8S O2S 28.7(8) . .
C8X O2X C5X C6X 30(4) . .
O2X C5X C6X C7X -50(3) . .
C5X C6X C7X C8X 47(3) . .
C5X O2X C8X C7X 3(5) . .
C6X C7X C8X O2X -33(4) . .
C12S O3S C9S C10S 10.5(7) . .
O3S C9S C10S C11S -31.4(7) . .
C9S C10S C11S C12S 38.1(6) . .
C9S O3S C12S C11S 14.9(6) . .
C10S C11S C12S O3S -32.5(6) . .
C12X O3X C9X C10X -11.4(15) . .
O3X C9X C10X C11X 26.1(15) . .
C9X C10X C11X C12X -30.6(17) . .
C10X C11X C12X O3X 26(2) . .
C9X O3X C12X C11X -10(2) . .
C16S O4S C13S C14S 7.0(6) . .
O4S C13S C14S C15S -27.0(5) . .
C13S C14S C15S C16S 37.1(5) . .
C13S O4S C16S C15S 16.9(6) . .
C14S C15S C16S O4S -34.8(5) . .
