# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2286322'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_ABSMU01_2                   
;
RESPONSE: 
Data collection was performed by synchrotron 
X-ray diffraction (wavelength 0.41329 A). 
;


_vrf_PLAT092_2                   
;
RESPONSE: 
Data collection was performed by synchrotron X-ray 
diffraction (wavelength 0.41329 A). 
;
# end Validation Reply Form 
#=====================================================================


_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H46, C24 H48 Cs O12, 2(C4 H8 O)'
_chemical_formula_sum            'C106 H110 Cs O14'
_chemical_formula_weight         1740.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
Cs Cs -1.4732 0.8076 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.3668(6)
_cell_length_b                   17.8645(5)
_cell_length_c                   26.8298(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.8420(10)
_cell_angle_gamma                90
_cell_volume                     8698.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.6715
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.9629.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3652
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            315713
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        14.358
_diffrn_reflns_theta_max         21.955
_diffrn_reflns_theta_min         0.893
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 30
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.820
_diffrn_detector                 
;
DECTRIS PILATUS3 X 1M(CdTe) pixel array detector
;
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measurement_device_type  'Huber 4-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41329
_diffrn_source                   synchrotron
_diffrn_source_type              
"Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab"
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                41966
_reflns_number_total             44246
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.1327(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         44246
_refine_ls_number_restraints     598
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+1.8914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O4-C80 \\sim O2X-C76X
 with sigma of 0.02
 O4-C81 \\sim O2X-C77X
 with sigma of 0.02
 O5-C82 \\sim O3X-C78X
 with sigma of 0.02
 O5-C83 \\sim O3X-C79X
 with sigma of 0.02
 O2-C76 \\sim O6X-C84X
 with sigma of 0.02
 O2-C77 \\sim O6X-C85X
 with sigma of 0.02
 O2-C78 \\sim O6X-C86X
 with sigma of 0.04
 O1-C75 \\sim O5X-C83X
 with sigma of 0.02
 O1-C86 \\sim O5X-C82X
 with sigma of 0.02
 O3-C79 \\sim O1X-C75X
 with sigma of 0.02
 O3-C78 \\sim O1X-C86X
 with sigma of 0.02
 O6-C85 \\sim O4X-C81X
 with sigma of 0.02
 O6-C84 \\sim O4X-C80X
 with sigma of 0.02
 C80-C79 \\sim C76X-C75X
 with sigma of 0.02
 O1-C85 \\sim O5X-C81X
 with sigma of 0.04
 O3-C80 \\sim O1X-C76X
 with sigma of 0.04
 C81-C82 \\sim C77X-C78X
 with sigma of 0.02
 O6-C83 \\sim O4X-C79X
 with sigma of 0.04
 C76-C77 \\sim C84X-C85X
 with sigma of 0.04
 C76-C75 \\sim C84X-C83X
 with sigma of 0.02
 C86-C85 \\sim C82X-C81X
 with sigma of 0.02
 O2-C75 \\sim O6X-C83X
 with sigma of 0.04
 O1-C76 \\sim O5X-C84X
 with sigma of 0.04
 C83-C84 \\sim C79X-C80X
 with sigma of 0.02
 O3-C77 \\sim O1X-C85X
 with sigma of 0.04
 O6-C86 \\sim O4X-C82X
 with sigma of 0.04
 C77-C78 \\sim C85X-C86X
 with sigma of 0.02
 C80-C81 \\sim C76X-C77X
 with sigma of 0.04
 C82-C83 \\sim C78X-C79X
 with sigma of 0.04
 O4-C82 \\sim O2X-C78X
 with sigma of 0.04
 C85-C84 \\sim C81X-C80X
 with sigma of 0.04
 O4-C79 \\sim O2X-C75X
 with sigma of 0.04
 O5-C81 \\sim O3X-C77X
 with sigma of 0.04
 O5-C84 \\sim O3X-C80X
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim O2 \\sim O1 \\sim O3 \\sim O6 \\sim C80 \\sim C81 \\sim C82
\\sim C76 \\sim C75 \\sim C86 \\sim C79 \\sim C83 \\sim C85 \\sim C84 \\sim C77
\\sim C78 \\sim O2X \\sim O3X \\sim O6X \\sim O5X \\sim O1X \\sim O4X \\sim
C76X \\sim C77X \\sim C78X \\sim C84X \\sim C83X \\sim C82X \\sim C75X \\sim
C79X \\sim C81X \\sim C80X \\sim C85X \\sim C86X: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(O2X)=Sof(O3X)=Sof(O6X)=Sof(O5X)=Sof(O1X)=Sof(O4X)=Sof(C76X)=Sof(H76C)=
 Sof(H76D)=Sof(C77X)=Sof(H77C)=Sof(H77D)=Sof(C78X)=Sof(H78C)=Sof(H78D)=
 Sof(C84X)=Sof(H84C)=Sof(H84D)=Sof(C83X)=Sof(H83C)=Sof(H83D)=Sof(C82X)=
 Sof(H82C)=Sof(H82D)=Sof(C75X)=Sof(H75C)=Sof(H75D)=Sof(C79X)=Sof(H79C)=
 Sof(H79D)=Sof(C81X)=Sof(H81C)=Sof(H81D)=Sof(C80X)=Sof(H80C)=Sof(H80D)=
 Sof(C85X)=Sof(H85C)=Sof(H85D)=Sof(C86X)=Sof(H86C)=Sof(H86D)=1-FVAR(1)
 Sof(O4)=Sof(O5)=Sof(O2)=Sof(O1)=Sof(O3)=Sof(O6)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C76)=Sof(H76A)=
 Sof(H76B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C79)=
 Sof(H79A)=Sof(H79B)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C85)=Sof(H85A)=Sof(H85B)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=
 Sof(H78B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C95(H95A,H95B), C94(H94A,H94B), C98(H98A,H98B), C91(H91A,H91B), C97(H97A,
 H97B), C92(H92A,H92B), C93(H93A,H93B), C88(H88A,H88B), C89(H89A,H89B),
 C80(H80A,H80B), C87(H87A,H87B), C81(H81A,H81B), C106(H10G,H10H), C82(H82A,
 H82B), C90(H90A,H90B), C76(H76A,H76B), C75(H75A,H75B), C86(H86A,H86B),
 C100(H10A,H10B), C105(H10I,H10J), C96(H96A,H96B), C79(H79A,H79B), C104(H10K,
 H10L), C83(H83A,H83B), C101(H10C,H10D), C85(H85A,H85B), C84(H84A,H84B),
 C77(H77A,H77B), C99(H99A,H99B), C78(H78A,H78B), C103(H10M,H10N), C102(H10E,
 H10F), C76X(H76C,H76D), C77X(H77C,H77D), C78X(H78C,H78D), C84X(H84C,H84D),
 C83X(H83C,H83D), C82X(H82C,H82D), C75X(H75C,H75D), C79X(H79C,H79D), C81X(H81C,
 H81D), C80X(H80C,H80D), C85X(H85C,H85D), C86X(H86C,H86D)
5.b Aromatic/amide H refined with riding coordinates:
 C58(H58), C40(H40), C68(H68), C44(H44), C21(H21), C20(H20), C62(H62),
 C23(H23), C52(H52), C56(H56), C41(H41), C10(H10), C59(H59), C50(H50), C55(H55),
  C64(H64), C42(H42), C4(H4), C74(H74), C43(H43), C53(H53), C46(H46), C29(H29),
 C9(H9), C26(H26), C1(H1), C70(H70), C28(H28), C22(H22), C67(H67), C49(H49),
 C54(H54), C7(H7), C61(H61), C73(H73), C60(H60), C2(H2), C27(H27), C8(H8),
 C3(H3), C65(H65), C47(H47), C66(H66), C71(H71), C72(H72), C48(H48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Cs1 Cs 0.57456(2) 0.70882(2) 0.68806(2) 0.01708(2) Uani 1 1 d . . . . .
O11 O 0.58988(3) 0.73292(3) 0.80968(2) 0.02041(8) Uani 1 1 d . . . . .
O10 O 0.69451(3) 0.81997(3) 0.77143(2) 0.02016(8) Uani 1 1 d . . . . .
O12 O 0.61090(3) 0.58032(3) 0.77291(2) 0.01949(8) Uani 1 1 d . . . . .
O8 O 0.71426(3) 0.69493(3) 0.62778(2) 0.01988(8) Uani 1 1 d . . . . .
O4 O 0.46077(8) 0.86454(11) 0.70648(8) 0.0224(2) Uani 0.9019(12) 1 d D U P A 1
O9 O 0.68734(3) 0.84060(3) 0.66678(2) 0.02037(8) Uani 1 1 d . . . . .
O7 O 0.70262(3) 0.57544(3) 0.69543(2) 0.01935(8) Uani 1 1 d . . . . .
O5 O 0.42465(12) 0.71961(9) 0.74330(7) 0.0223(2) Uani 0.9019(12) 1 d D U P A 1
O2 O 0.50119(4) 0.72249(4) 0.57219(2) 0.02360(12) Uani 0.9019(12) 1 d D U P A 1
O1 O 0.51628(4) 0.57456(4) 0.60692(2) 0.02302(11) Uani 0.9019(12) 1 d D U P A 1
O3 O 0.52742(4) 0.86825(4) 0.61517(3) 0.02502(12) Uani 0.9019(12) 1 d D U P A 1
O6 O 0.41202(6) 0.59963(7) 0.67412(4) 0.02644(17) Uani 0.9019(12) 1 d D U P A 1
O13 O 0.24602(4) 0.55732(4) 0.78305(3) 0.03282(13) Uani 1 1 d . . . . .
C13 C -0.08386(3) 0.74859(3) 0.41764(2) 0.01210(8) Uani 1 1 d . . . . .
O14 O 0.91020(5) 0.86703(5) 0.60807(2) 0.03831(16) Uani 1 1 d . . . . .
C38 C -0.17177(3) 0.62091(3) 0.49928(2) 0.01395(8) Uani 1 1 d . . . . .
C33 C 0.13695(3) 0.74949(3) 0.47051(2) 0.01174(8) Uani 1 1 d . . . . .
C57 C 0.20474(3) 0.84314(3) 0.53152(2) 0.01350(8) Uani 1 1 d . . . . .
C5 C -0.24643(3) 0.64382(3) 0.48815(2) 0.01530(9) Uani 1 1 d . . . . .
C12 C -0.13577(3) 0.72623(3) 0.44825(2) 0.01259(8) Uani 1 1 d . . . . .
C58 C 0.26423(3) 0.83770(4) 0.57067(2) 0.01766(9) Uani 1 1 d . . . . .
H58 H 0.300950 0.800716 0.569045 0.021 Uiso 1 1 calc R U . . .
C15 C 0.04444(3) 0.72443(3) 0.39714(2) 0.01146(7) Uani 1 1 d . . . . .
C14 C -0.00873(3) 0.72589(3) 0.43105(2) 0.01164(7) Uani 1 1 d . . . . .
C40 C -0.16216(3) 0.77951(3) 0.33479(2) 0.01426(8) Uani 1 1 d . . . . .
H40 H -0.187129 0.733211 0.336430 0.017 Uiso 1 1 calc R U . . .
C34 C 0.08865(3) 0.72400(3) 0.50382(2) 0.01205(8) Uani 1 1 d . . . . .
C68 C 0.08774(3) 0.75321(4) 0.59560(2) 0.01638(9) Uani 1 1 d . . . . .
H68 H 0.044083 0.781778 0.586549 0.020 Uiso 1 1 calc R U . . .
C24 C 0.38753(3) 0.76273(3) 0.41618(2) 0.01368(8) Uani 1 1 d . . . . .
C19 C 0.32487(3) 0.71543(3) 0.40580(2) 0.01256(8) Uani 1 1 d . . . . .
C45 C 0.01775(3) 0.71730(3) 0.34230(2) 0.01238(8) Uani 1 1 d . . . . .
C36 C -0.03854(3) 0.66725(3) 0.50814(2) 0.01244(8) Uani 1 1 d . . . . .
C44 C -0.06818(3) 0.86670(3) 0.36976(2) 0.01538(9) Uani 1 1 d . . . . .
H44 H -0.028702 0.880381 0.395308 0.018 Uiso 1 1 calc R U . . .
C11 C -0.20842(3) 0.76030(3) 0.44899(2) 0.01352(8) Uani 1 1 d . . . . .
C30 C 0.31388(3) 0.85427(3) 0.45641(2) 0.01315(8) Uani 1 1 d . . . . .
C25 C 0.37806(3) 0.83832(3) 0.43485(2) 0.01399(8) Uani 1 1 d . . . . .
C37 C -0.11347(3) 0.67132(3) 0.48697(2) 0.01268(8) Uani 1 1 d . . . . .
C21 C 0.40611(3) 0.61258(4) 0.38998(2) 0.01787(9) Uani 1 1 d . . . . .
H21 H 0.412523 0.561300 0.382330 0.021 Uiso 1 1 calc R U . . .
C20 C 0.33630(3) 0.63983(3) 0.39335(2) 0.01533(9) Uani 1 1 d . . . . .
H20 H 0.295232 0.606978 0.387149 0.018 Uiso 1 1 calc R U . . .
C32 C 0.20018(3) 0.79553(3) 0.48547(2) 0.01226(8) Uani 1 1 d . . . . .
C17 C 0.18379(3) 0.71333(3) 0.39348(2) 0.01167(8) Uani 1 1 d . . . . .
C62 C 0.15076(3) 0.89750(4) 0.53530(2) 0.01684(9) Uani 1 1 d . . . . .
H62 H 0.109083 0.901108 0.509627 0.020 Uiso 1 1 calc R U . . .
C16 C 0.12041(3) 0.72868(3) 0.41779(2) 0.01137(7) Uani 1 1 d . . . . .
C39 C -0.10470(3) 0.79851(3) 0.37331(2) 0.01216(8) Uani 1 1 d . . . . .
C18 C 0.25268(3) 0.74226(3) 0.41549(2) 0.01172(8) Uani 1 1 d . . . . .
C23 C 0.45754(3) 0.73437(4) 0.41120(2) 0.01697(9) Uani 1 1 d . . . . .
H23 H 0.499110 0.766601 0.417132 0.020 Uiso 1 1 calc R U . . .
C52 C 0.13575(3) 0.60241(3) 0.34033(2) 0.01408(8) Uani 1 1 d . . . . .
H52 H 0.114406 0.583499 0.367860 0.017 Uiso 1 1 calc R U . . .
C51 C 0.17671(3) 0.66895(3) 0.34616(2) 0.01186(8) Uani 1 1 d . . . . .
C56 C 0.20960(3) 0.69380(3) 0.30514(2) 0.01429(8) Uani 1 1 d . . . . .
H56 H 0.238752 0.737973 0.308503 0.017 Uiso 1 1 calc R U . . .
C63 C 0.11950(3) 0.71693(3) 0.55806(2) 0.01321(8) Uani 1 1 d . . . . .
C41 C -0.18332(3) 0.82727(4) 0.29415(2) 0.01733(9) Uani 1 1 d . . . . .
H41 H -0.222609 0.813613 0.268462 0.021 Uiso 1 1 calc R U . . .
C10 C -0.22350(3) 0.83605(3) 0.43552(2) 0.01541(9) Uani 1 1 d . . . . .
H10 H -0.188478 0.863737 0.420430 0.018 Uiso 1 1 calc R U . . .
C59 C 0.27052(4) 0.88576(4) 0.61212(3) 0.02298(12) Uani 1 1 d . . . . .
H59 H 0.311040 0.881006 0.638575 0.028 Uiso 1 1 calc R U . . .
C50 C 0.04186(4) 0.76544(4) 0.30706(2) 0.01736(9) Uani 1 1 d . . . . .
H50 H 0.076591 0.803523 0.318375 0.021 Uiso 1 1 calc R U . . .
C35 C 0.01509(3) 0.70504(3) 0.48326(2) 0.01183(8) Uani 1 1 d . . . . .
C69 C -0.01625(3) 0.62406(3) 0.55537(2) 0.01336(8) Uani 1 1 d . . . . .
C55 C 0.20017(3) 0.65473(4) 0.25963(2) 0.01641(9) Uani 1 1 d . . . . .
H55 H 0.222842 0.672385 0.232346 0.020 Uiso 1 1 calc R U . . .
C64 C 0.18336(3) 0.67433(4) 0.57237(2) 0.01808(10) Uani 1 1 d . . . . .
H64 H 0.205712 0.649493 0.547305 0.022 Uiso 1 1 calc R U . . .
C42 C -0.14683(4) 0.89516(4) 0.29118(2) 0.01899(10) Uani 1 1 d . . . . .
H42 H -0.161092 0.927915 0.263512 0.023 Uiso 1 1 calc R U . . .
C4 C -0.30302(3) 0.59281(4) 0.49427(3) 0.01994(10) Uani 1 1 d . . . . .
H4 H -0.352954 0.608199 0.486190 0.024 Uiso 1 1 calc R U . . .
C74 C -0.04869(3) 0.63896(3) 0.59837(2) 0.01580(9) Uani 1 1 d . . . . .
H74 H -0.083293 0.678611 0.597729 0.019 Uiso 1 1 calc R U . . .
C43 C -0.08918(3) 0.91469(4) 0.32913(3) 0.01839(10) Uani 1 1 d . . . . .
H43 H -0.064149 0.960897 0.327263 0.022 Uiso 1 1 calc R U . . .
C53 C 0.12591(3) 0.56360(3) 0.29467(2) 0.01734(9) Uani 1 1 d . . . . .
H53 H 0.097435 0.518984 0.291256 0.021 Uiso 1 1 calc R U . . .
C46 C -0.03334(3) 0.66159(4) 0.32427(2) 0.01711(9) Uani 1 1 d . . . . .
H46 H -0.051201 0.628681 0.347443 0.021 Uiso 1 1 calc R U . . .
C95 C 0.56722(4) 0.66519(4) 0.83064(3) 0.02298(12) Uani 1 1 d . . . . .
H95A H 0.516678 0.652841 0.814129 0.028 Uiso 1 1 calc R U . . .
H95B H 0.565625 0.673015 0.866982 0.028 Uiso 1 1 calc R U . . .
C94 C 0.64841(4) 0.76847(4) 0.84214(3) 0.02199(11) Uani 1 1 d . . . . .
H94A H 0.691215 0.734275 0.848810 0.026 Uiso 1 1 calc R U . . .
H94B H 0.632319 0.780738 0.874741 0.026 Uiso 1 1 calc R U . . .
C29 C 0.30508(4) 0.92807(3) 0.47383(2) 0.01753(9) Uani 1 1 d . . . . .
H29 H 0.261885 0.940470 0.487495 0.021 Uiso 1 1 calc R U . . .
C9 C -0.28819(3) 0.87084(4) 0.44382(2) 0.01786(10) Uani 1 1 d . . . . .
H9 H -0.296481 0.921961 0.434972 0.021 Uiso 1 1 calc R U . . .
C98 C 0.66423(4) 0.51260(4) 0.71092(3) 0.01981(10) Uani 1 1 d . . . . .
H98A H 0.690494 0.465856 0.704906 0.024 Uiso 1 1 calc R U . . .
H98B H 0.613982 0.510237 0.691352 0.024 Uiso 1 1 calc R U . . .
C26 C 0.43129(3) 0.89470(4) 0.43294(2) 0.01857(10) Uani 1 1 d . . . . .
H26 H 0.474274 0.883579 0.418656 0.022 Uiso 1 1 calc R U . . .
C1 C -0.15728(3) 0.54688(3) 0.51683(2) 0.01674(9) Uani 1 1 d . . . . .
H1 H -0.107658 0.530333 0.524431 0.020 Uiso 1 1 calc R U . . .
C91 C 0.75189(4) 0.85569(4) 0.70176(3) 0.02282(11) Uani 1 1 d . . . . .
H91A H 0.781431 0.895111 0.688339 0.027 Uiso 1 1 calc R U . . .
H91B H 0.782439 0.809942 0.707592 0.027 Uiso 1 1 calc R U . . .
C6 C -0.26238(3) 0.72037(4) 0.47094(2) 0.01491(8) Uani 1 1 d . . . . .
C70 C 0.03532(4) 0.56614(4) 0.55761(3) 0.01909(10) Uani 1 1 d . . . . .
H70 H 0.058751 0.556080 0.529123 0.023 Uiso 1 1 calc R U . . .
C28 C 0.35810(4) 0.98263(4) 0.47137(3) 0.02192(11) Uani 1 1 d . . . . .
H28 H 0.350815 1.031715 0.483315 0.026 Uiso 1 1 calc R U . . .
C22 C 0.46722(3) 0.66058(4) 0.39785(2) 0.01899(10) Uani 1 1 d . . . . .
H22 H 0.514762 0.642655 0.394054 0.023 Uiso 1 1 calc R U . . .
C67 C 0.11928(4) 0.74797(4) 0.64605(2) 0.02181(11) Uani 1 1 d . . . . .
H67 H 0.097728 0.773762 0.671097 0.026 Uiso 1 1 calc R U . . .
C97 C 0.66007(4) 0.52077(4) 0.76612(2) 0.01960(10) Uani 1 1 d . . . . .
H97A H 0.642246 0.473536 0.779314 0.024 Uiso 1 1 calc R U . . .
H97B H 0.709644 0.531636 0.784930 0.024 Uiso 1 1 calc R U . . .
C49 C 0.01584(4) 0.75852(5) 0.25569(2) 0.02534(13) Uani 1 1 d . . . . .
H49 H 0.032296 0.792345 0.232475 0.030 Uiso 1 1 calc R U . . .
C54 C 0.15758(4) 0.58986(4) 0.25403(2) 0.01825(10) Uani 1 1 d . . . . .
H54 H 0.150197 0.563775 0.222808 0.022 Uiso 1 1 calc R U . . .
C7 C -0.32807(3) 0.75654(4) 0.47855(2) 0.01829(10) Uani 1 1 d . . . . .
H7 H -0.363983 0.729399 0.493128 0.022 Uiso 1 1 calc R U . . .
C61 C 0.15756(4) 0.94628(4) 0.57629(3) 0.02129(11) Uani 1 1 d . . . . .
H61 H 0.121106 0.983533 0.577982 0.026 Uiso 1 1 calc R U . . .
C73 C -0.03075(4) 0.59631(4) 0.64198(2) 0.02066(11) Uani 1 1 d . . . . .
H73 H -0.052944 0.607146 0.670889 0.025 Uiso 1 1 calc R U . . .
C60 C 0.21741(4) 0.94073(4) 0.61473(3) 0.02417(12) Uani 1 1 d . . . . .
H60 H 0.222054 0.974168 0.642566 0.029 Uiso 1 1 calc R U . . .
C2 C -0.21380(4) 0.49776(4) 0.52324(3) 0.02018(10) Uani 1 1 d . . . . .
H2 H -0.202518 0.448507 0.535381 0.024 Uiso 1 1 calc R U . . .
C31 C 0.25569(3) 0.79752(3) 0.45465(2) 0.01203(8) Uani 1 1 d . . . . .
C27 C 0.42227(4) 0.96590(4) 0.45142(3) 0.02234(11) Uani 1 1 d . . . . .
H27 H 0.459177 1.002941 0.450574 0.027 Uiso 1 1 calc R U . . .
C8 C -0.34134(3) 0.83073(4) 0.46523(3) 0.01957(10) Uani 1 1 d . . . . .
H8 H -0.385923 0.854208 0.470535 0.023 Uiso 1 1 calc R U . . .
C3 C -0.28735(4) 0.52079(4) 0.51182(3) 0.02216(11) Uani 1 1 d . . . . .
H3 H -0.326131 0.487330 0.516057 0.027 Uiso 1 1 calc R U . . .
C92 C 0.72863(4) 0.88136(4) 0.75050(3) 0.02313(11) Uani 1 1 d . . . . .
H92A H 0.772112 0.898380 0.774261 0.028 Uiso 1 1 calc R U . . .
H92B H 0.693611 0.923648 0.744061 0.028 Uiso 1 1 calc R U . . .
C93 C 0.67007(4) 0.83883(4) 0.81747(3) 0.02119(11) Uani 1 1 d . . . . .
H93A H 0.627345 0.873142 0.810893 0.025 Uiso 1 1 calc R U . . .
H93B H 0.709999 0.864568 0.840074 0.025 Uiso 1 1 calc R U . . .
C65 C 0.21444(4) 0.66797(4) 0.62295(3) 0.02332(12) Uani 1 1 d . . . . .
H65 H 0.257411 0.638474 0.632289 0.028 Uiso 1 1 calc R U . . .
C47 C -0.05827(4) 0.65386(5) 0.27279(3) 0.02427(13) Uani 1 1 d . . . . .
H47 H -0.092102 0.615106 0.261213 0.029 Uiso 1 1 calc R U . . .
C88 C 0.76320(4) 0.63253(4) 0.63296(3) 0.02084(11) Uani 1 1 d . . . . .
H88A H 0.805760 0.643016 0.659442 0.025 Uiso 1 1 calc R U . . .
H88B H 0.781989 0.623712 0.600801 0.025 Uiso 1 1 calc R U . . .
C89 C 0.74948(4) 0.75976(4) 0.61184(3) 0.02101(11) Uani 1 1 d . . . . .
H89A H 0.757228 0.753773 0.576351 0.025 Uiso 1 1 calc R U . . .
H89B H 0.798149 0.766603 0.632991 0.025 Uiso 1 1 calc R U . . .
C66 C 0.18224(5) 0.70510(5) 0.65985(3) 0.02473(13) Uani 1 1 d . . . . .
H66 H 0.203373 0.701033 0.694353 0.030 Uiso 1 1 calc R U . . .
C71 C 0.05283(4) 0.52299(4) 0.60101(3) 0.02651(14) Uani 1 1 d . . . . .
H71 H 0.087464 0.483346 0.601797 0.032 Uiso 1 1 calc R U . . .
C80 C 0.52365(7) 0.90898(9) 0.70217(5) 0.0255(2) Uani 0.9019(12) 1 d D U P A 1
H80A H 0.568933 0.880538 0.714976 0.031 Uiso 0.9019(12) 1 calc R U P A 1
H80B H 0.522979 0.954733 0.722907 0.031 Uiso 0.9019(12) 1 calc R U P A 1
C87 C 0.72309(4) 0.56434(4) 0.64691(3) 0.02051(10) Uani 1 1 d . . . . .
H87A H 0.678580 0.555774 0.621673 0.025 Uiso 1 1 calc R U . . .
H87B H 0.755300 0.519824 0.647423 0.025 Uiso 1 1 calc R U . . .
C81 C 0.45596(15) 0.84715(14) 0.75800(8) 0.0235(3) Uani 0.9019(12) 1 d D U P A
1
H81A H 0.443246 0.892811 0.775724 0.028 Uiso 0.9019(12) 1 calc R U P A 1
H81B H 0.504120 0.828525 0.775177 0.028 Uiso 0.9019(12) 1 calc R U P A 1
C106 C 0.88254(5) 0.85518(5) 0.55578(3) 0.02880(14) Uani 1 1 d . . . . .
H10G H 0.829995 0.869770 0.548312 0.035 Uiso 1 1 calc R U . . .
H10H H 0.886926 0.801727 0.546952 0.035 Uiso 1 1 calc R U . . .
C72 C 0.01963(4) 0.53783(5) 0.64331(3) 0.02589(13) Uani 1 1 d . . . . .
H72 H 0.031303 0.508227 0.672875 0.031 Uiso 1 1 calc R U . . .
C48 C -0.03413(5) 0.70231(5) 0.23817(3) 0.02830(16) Uani 1 1 d . . . . .
H48 H -0.051478 0.697142 0.203117 0.034 Uiso 1 1 calc R U . . .
C82 C 0.39823(9) 0.78883(10) 0.75974(6) 0.0246(3) Uani 0.9019(12) 1 d D U P A 1
H82A H 0.387311 0.783752 0.794588 0.030 Uiso 0.9019(12) 1 calc R U P A 1
H82B H 0.352291 0.803393 0.737534 0.030 Uiso 0.9019(12) 1 calc R U P A 1
C90 C 0.70140(4) 0.82733(4) 0.61664(3) 0.02244(11) Uani 1 1 d . . . . .
H90A H 0.725523 0.872120 0.604830 0.027 Uiso 1 1 calc R U . . .
H90B H 0.653772 0.820433 0.594234 0.027 Uiso 1 1 calc R U . . .
C76 C 0.49702(5) 0.66370(5) 0.53635(3) 0.02456(15) Uani 0.9019(12) 1 d D U P A
1
H76A H 0.518588 0.680032 0.506526 0.029 Uiso 0.9019(12) 1 calc R U P A 1
H76B H 0.444933 0.649690 0.525094 0.029 Uiso 0.9019(12) 1 calc R U P A 1
C75 C 0.53918(5) 0.59762(5) 0.56102(3) 0.02606(15) Uani 0.9019(12) 1 d D U P A
1
H75A H 0.533459 0.555018 0.537137 0.031 Uiso 0.9019(12) 1 calc R U P A 1
H75B H 0.592181 0.610615 0.567823 0.031 Uiso 0.9019(12) 1 calc R U P A 1
C86 C 0.44390(6) 0.54460(5) 0.60006(4) 0.02771(16) Uani 0.9019(12) 1 d D U P A
1
H86A H 0.442117 0.497472 0.580503 0.033 Uiso 0.9019(12) 1 calc R U P A 1
H86B H 0.408898 0.580554 0.581284 0.033 Uiso 0.9019(12) 1 calc R U P A 1
C100 C 0.12796(4) 0.54299(4) 0.80328(3) 0.02663(13) Uani 1 1 d . . . . .
H10A H 0.117765 0.489238 0.796477 0.032 Uiso 1 1 calc R U . . .
H10B H 0.080807 0.569714 0.803590 0.032 Uiso 1 1 calc R U . . .
C105 C 0.92832(5) 0.90317(5) 0.52586(3) 0.03070(15) Uani 1 1 d . . . . .
H10I H 0.898633 0.921867 0.494398 0.037 Uiso 1 1 calc R U . . .
H10J H 0.971426 0.875328 0.517450 0.037 Uiso 1 1 calc R U . . .
C96 C 0.61722(4) 0.59972(4) 0.82470(2) 0.02183(11) Uani 1 1 d . . . . .
H96A H 0.668881 0.613225 0.837862 0.026 Uiso 1 1 calc R U . . .
H96B H 0.603298 0.556405 0.844232 0.026 Uiso 1 1 calc R U . . .
C79 C 0.52430(6) 0.93051(5) 0.64781(4) 0.02864(17) Uani 0.9019(12) 1 d D U P A
1
H79A H 0.479358 0.959887 0.635684 0.034 Uiso 0.9019(12) 1 calc R U P A 1
H79B H 0.567371 0.963166 0.646005 0.034 Uiso 0.9019(12) 1 calc R U P A 1
C104 C 0.95196(5) 0.96704(5) 0.56281(4) 0.03149(16) Uani 1 1 d . . . . .
H10K H 0.997657 0.991424 0.555678 0.038 Uiso 1 1 calc R U . . .
H10L H 0.912666 1.005113 0.562170 0.038 Uiso 1 1 calc R U . . .
C83 C 0.37026(11) 0.66319(11) 0.74225(6) 0.0334(3) Uani 0.9019(12) 1 d D U P A
1
H83A H 0.325246 0.678326 0.719262 0.040 Uiso 0.9019(12) 1 calc R U P A 1
H83B H 0.357221 0.656569 0.776435 0.040 Uiso 0.9019(12) 1 calc R U P A 1
C101 C 0.18043(5) 0.55422(5) 0.85306(3) 0.03016(15) Uani 1 1 d . . . . .
H10C H 0.165161 0.597610 0.871949 0.036 Uiso 1 1 calc R U . . .
H10D H 0.181979 0.509025 0.874554 0.036 Uiso 1 1 calc R U . . .
C85 C 0.42324(7) 0.52987(7) 0.65134(5) 0.0294(2) Uani 0.9019(12) 1 d D U P A 1
H85A H 0.377633 0.499549 0.648047 0.035 Uiso 0.9019(12) 1 calc R U P A 1
H85B H 0.463109 0.501819 0.672433 0.035 Uiso 0.9019(12) 1 calc R U P A 1
C84 C 0.39872(11) 0.59108(9) 0.72458(5) 0.0311(2) Uani 0.9019(12) 1 d D U P A 1
H84A H 0.444961 0.576996 0.746622 0.037 Uiso 0.9019(12) 1 calc R U P A 1
H84B H 0.362162 0.550793 0.726276 0.037 Uiso 0.9019(12) 1 calc R U P A 1
C77 C 0.46691(5) 0.78859(6) 0.55043(3) 0.02517(16) Uani 0.9019(12) 1 d D U P A
1
H77A H 0.418439 0.776051 0.530609 0.030 Uiso 0.9019(12) 1 calc R U P A 1
H77B H 0.497865 0.811368 0.527360 0.030 Uiso 0.9019(12) 1 calc R U P A 1
C99 C 0.17090(5) 0.57655(6) 0.76497(3) 0.03220(16) Uani 1 1 d . . . . .
H99A H 0.154699 0.555035 0.731071 0.039 Uiso 1 1 calc R U . . .
H99B H 0.164478 0.631560 0.763166 0.039 Uiso 1 1 calc R U . . .
C78 C 0.45680(4) 0.84319(5) 0.59136(3) 0.02490(15) Uani 0.9019(12) 1 d D U P A
1
H78A H 0.427086 0.886370 0.576798 0.030 Uiso 0.9019(12) 1 calc R U P A 1
H78B H 0.430398 0.818767 0.616479 0.030 Uiso 0.9019(12) 1 calc R U P A 1
C103 C 0.96464(5) 0.92500(5) 0.61260(3) 0.02880(14) Uani 1 1 d . . . . .
H10M H 1.014825 0.903320 0.618689 0.035 Uiso 1 1 calc R U . . .
H10N H 0.958792 0.958934 0.640888 0.035 Uiso 1 1 calc R U . . .
C102 C 0.25518(5) 0.56834(6) 0.83639(3) 0.03467(18) Uani 1 1 d . . . . .
H10E H 0.271880 0.620093 0.844965 0.042 Uiso 1 1 calc R U . . .
H10F H 0.292442 0.533130 0.853596 0.042 Uiso 1 1 calc R U . . .
O2X O 0.5336(4) 0.7140(4) 0.5671(3) 0.0274(11) Uani 0.0981(12) 1 d D U P A 2
O3X O 0.4990(3) 0.8397(3) 0.6189(2) 0.0225(10) Uani 0.0981(12) 1 d D U P A 2
O6X O 0.4014(7) 0.6007(6) 0.6858(4) 0.0304(16) Uani 0.0981(12) 1 d D U P A 2
O5X O 0.4240(13) 0.7281(9) 0.7495(9) 0.028(2) Uani 0.0981(12) 1 d D U P A 2
O1X O 0.4789(5) 0.5769(4) 0.6024(3) 0.0340(12) Uani 0.0981(12) 1 d D U P A 2
O4X O 0.4491(8) 0.8717(12) 0.7058(8) 0.026(2) Uani 0.0981(12) 1 d D U P A 2
C76X C 0.5355(4) 0.6428(5) 0.5437(3) 0.0304(14) Uani 0.0981(12) 1 d D U P A 2
H76C H 0.582660 0.618228 0.557199 0.036 Uiso 0.0981(12) 1 calc R U P A 2
H76D H 0.535049 0.650687 0.507090 0.036 Uiso 0.0981(12) 1 calc R U P A 2
C77X C 0.4664(5) 0.7522(6) 0.5542(3) 0.0277(13) Uani 0.0981(12) 1 d D U P A 2
H77C H 0.429196 0.731244 0.573429 0.033 Uiso 0.0981(12) 1 calc R U P A 2
H77D H 0.448047 0.745791 0.517807 0.033 Uiso 0.0981(12) 1 calc R U P A 2
C78X C 0.4772(4) 0.8320(4) 0.5659(2) 0.0239(12) Uani 0.0981(12) 1 d D U P A 2
H78C H 0.515712 0.852727 0.547785 0.029 Uiso 0.0981(12) 1 calc R U P A 2
H78D H 0.430831 0.859777 0.555066 0.029 Uiso 0.0981(12) 1 calc R U P A 2
C84X C 0.4005(10) 0.5949(8) 0.7379(4) 0.031(2) Uani 0.0981(12) 1 d D U P A 2
H84C H 0.450732 0.584731 0.755951 0.037 Uiso 0.0981(12) 1 calc R U P A 2
H84D H 0.367651 0.553672 0.745071 0.037 Uiso 0.0981(12) 1 calc R U P A 2
C83X C 0.3732(8) 0.6674(7) 0.7545(5) 0.0209(17) Uani 0.0981(12) 1 d D U P A 2
H83C H 0.324890 0.678764 0.734073 0.025 Uiso 0.0981(12) 1 calc R U P A 2
H83D H 0.365871 0.663308 0.790219 0.025 Uiso 0.0981(12) 1 calc R U P A 2
C82X C 0.4052(10) 0.7995(9) 0.7657(7) 0.030(2) Uani 0.0981(12) 1 d D U P A 2
H82C H 0.400953 0.797535 0.802017 0.036 Uiso 0.0981(12) 1 calc R U P A 2
H82D H 0.356706 0.814430 0.746940 0.036 Uiso 0.0981(12) 1 calc R U P A 2
C75X C 0.4753(5) 0.5917(6) 0.5501(3) 0.0343(14) Uani 0.0981(12) 1 d D U P A 2
H75C H 0.427288 0.614838 0.536606 0.041 Uiso 0.0981(12) 1 calc R U P A 2
H75D H 0.480179 0.544556 0.531545 0.041 Uiso 0.0981(12) 1 calc R U P A 2
C79X C 0.4989(6) 0.9137(5) 0.6372(3) 0.0304(14) Uani 0.0981(12) 1 d D U P A 2
H79C H 0.451480 0.938302 0.624328 0.037 Uiso 0.0981(12) 1 calc R U P A 2
H79D H 0.539079 0.942764 0.625605 0.037 Uiso 0.0981(12) 1 calc R U P A 2
C81X C 0.4603(13) 0.8552(13) 0.7576(8) 0.019(2) Uani 0.0981(12) 1 d D U P A 2
H81C H 0.454548 0.900863 0.777522 0.023 Uiso 0.0981(12) 1 calc R U P A 2
H81D H 0.510563 0.835021 0.768152 0.023 Uiso 0.0981(12) 1 calc R U P A 2
C80X C 0.5098(8) 0.9108(9) 0.6923(5) 0.032(2) Uani 0.0981(12) 1 d D U P A 2
H80C H 0.556284 0.884485 0.705313 0.038 Uiso 0.0981(12) 1 calc R U P A 2
H80D H 0.512155 0.962037 0.706546 0.038 Uiso 0.0981(12) 1 calc R U P A 2
C85X C 0.4109(9) 0.5296(8) 0.6638(5) 0.039(2) Uani 0.0981(12) 1 d D U P A 2
H85C H 0.368604 0.496822 0.667511 0.047 Uiso 0.0981(12) 1 calc R U P A 2
H85D H 0.456281 0.505580 0.681361 0.047 Uiso 0.0981(12) 1 calc R U P A 2
C86X C 0.4163(6) 0.5386(6) 0.6103(4) 0.0363(16) Uani 0.0981(12) 1 d D U P A 2
H86C H 0.416270 0.488549 0.594418 0.044 Uiso 0.0981(12) 1 calc R U P A 2
H86D H 0.372338 0.565984 0.593535 0.044 Uiso 0.0981(12) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O11 3.2604(5) . ?
Cs1 O12 3.2297(5) . ?
Cs1 O8 3.2458(5) . ?
Cs1 O9 3.2439(5) . ?
Cs1 O7 3.3324(5) . ?
Cs1 O5 3.327(2) . ?
Cs1 O2 3.2018(6) . ?
Cs1 O1 3.3048(7) . ?
Cs1 O3 3.4878(7) . ?
Cs1 O2X 3.219(7) . ?
Cs1 O3X 3.170(6) . ?
Cs1 O5X 3.45(2) . ?
O11 C95 1.4231(9) . ?
O11 C94 1.4245(9) . ?
O10 C92 1.4210(9) . ?
O10 C93 1.4182(8) . ?
O12 C97 1.4253(9) . ?
O12 C96 1.4192(8) . ?
O8 C88 1.4253(9) . ?
O8 C89 1.4241(9) . ?
O4 C80 1.4208(18) . ?
O4 C81 1.433(2) . ?
O9 C91 1.4201(9) . ?
O9 C90 1.4280(9) . ?
O7 C98 1.4213(8) . ?
O7 C87 1.4234(8) . ?
O5 C82 1.423(2) . ?
O5 C83 1.416(2) . ?
O2 C76 1.4180(11) . ?
O2 C77 1.4208(11) . ?
O1 C75 1.4221(11) . ?
O1 C86 1.4186(12) . ?
O3 C79 1.4224(13) . ?
O3 C78 1.4269(11) . ?
O6 C85 1.4168(17) . ?
O6 C84 1.4204(16) . ?
O13 C99 1.4323(12) . ?
O13 C102 1.4285(11) . ?
C13 C12 1.4084(7) . ?
C13 C14 1.4302(7) . ?
C13 C39 1.4888(8) . ?
O14 C106 1.4326(10) . ?
O14 C103 1.4316(11) . ?
C38 C5 1.4181(8) . ?
C38 C37 1.4748(8) . ?
C38 C1 1.4154(9) . ?
C33 C34 1.4272(7) . ?
C33 C32 1.4294(7) . ?
C33 C16 1.4488(7) . ?
C57 C58 1.3978(8) . ?
C57 C32 1.4917(8) . ?
C57 C62 1.4026(8) . ?
C5 C4 1.4108(8) . ?
C5 C6 1.4587(9) . ?
C12 C11 1.4694(8) . ?
C12 C37 1.4417(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.3956(9) . ?
C15 C14 1.4335(7) . ?
C15 C45 1.4832(8) . ?
C15 C16 1.4220(7) . ?
C14 C35 1.4504(8) . ?
C40 H40 0.9500 . ?
C40 C39 1.4007(8) . ?
C40 C41 1.3920(8) . ?
C34 C63 1.4836(8) . ?
C34 C35 1.4198(8) . ?
C68 H68 0.9500 . ?
C68 C63 1.3985(8) . ?
C68 C67 1.3910(9) . ?
C24 C19 1.4203(8) . ?
C24 C25 1.4599(8) . ?
C24 C23 1.4075(8) . ?
C19 C20 1.4147(8) . ?
C19 C18 1.4702(8) . ?
C45 C50 1.3992(8) . ?
C45 C46 1.4020(8) . ?
C36 C37 1.4076(8) . ?
C36 C35 1.4401(7) . ?
C36 C69 1.4864(8) . ?
C44 H44 0.9500 . ?
C44 C39 1.4009(8) . ?
C44 C43 1.3938(9) . ?
C11 C10 1.4170(9) . ?
C11 C6 1.4204(8) . ?
C30 C25 1.4193(8) . ?
C30 C29 1.4164(8) . ?
C30 C31 1.4686(8) . ?
C25 C26 1.4101(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.3874(8) . ?
C21 C22 1.4026(9) . ?
C20 H20 0.9500 . ?
C32 C31 1.4083(8) . ?
C17 C16 1.4453(7) . ?
C17 C18 1.4096(7) . ?
C17 C51 1.4855(7) . ?
C62 H62 0.9500 . ?
C62 C61 1.3937(9) . ?
C18 C31 1.4366(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.3847(9) . ?
C52 H52 0.9500 . ?
C52 C51 1.4027(8) . ?
C52 C53 1.3948(8) . ?
C51 C56 1.4063(8) . ?
C56 H56 0.9500 . ?
C56 C55 1.3940(8) . ?
C63 C64 1.4013(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.3938(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.3888(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.3934(11) . ?
C50 H50 0.9500 . ?
C50 C49 1.3931(9) . ?
C69 C74 1.4028(8) . ?
C69 C70 1.3979(8) . ?
C55 H55 0.9500 . ?
C55 C54 1.3933(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.3935(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.3957(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.3850(10) . ?
C74 H74 0.9500 . ?
C74 C73 1.3927(9) . ?
C43 H43 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.3936(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.3936(9) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.5106(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C93 1.5024(11) . ?
C29 H29 0.9500 . ?
C29 C28 1.3864(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.4032(10) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C97 1.5018(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.3844(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.3899(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.5083(10) . ?
C6 C7 1.4109(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.3923(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.3997(10) . ?
C22 H22 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.3891(11) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3924(13) . ?
C54 H54 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.3844(10) . ?
C61 H61 0.9500 . ?
C61 C60 1.3902(11) . ?
C73 H73 0.9500 . ?
C73 C72 1.3924(11) . ?
C60 H60 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.4003(10) . ?
C27 H27 0.9500 . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3964(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.3910(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.5003(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.5128(11) . ?
C66 H66 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.3939(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.5100(16) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.493(2) . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C106 C105 1.5144(12) . ?
C72 H72 0.9500 . ?
C48 H48 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.5078(13) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.5055(16) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.5352(12) . ?
C100 C99 1.5125(12) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C104 1.5299(13) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C104 C103 1.5190(13) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.495(2) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.5290(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.5015(14) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C103 H10M 0.9900 . ?
C103 H10N 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
O2X C76X 1.421(9) . ?
O2X C77X 1.406(9) . ?
O3X C78X 1.423(8) . ?
O3X C79X 1.409(10) . ?
O6X C84X 1.405(13) . ?
O6X C85X 1.424(14) . ?
O5X C83X 1.451(16) . ?
O5X C82X 1.408(16) . ?
O1X C75X 1.419(11) . ?
O1X C86X 1.382(12) . ?
O4X C81X 1.405(17) . ?
O4X C80X 1.409(16) . ?
C76X H76C 0.9900 . ?
C76X H76D 0.9900 . ?
C76X C75X 1.464(12) . ?
C77X H77C 0.9900 . ?
C77X H77D 0.9900 . ?
C77X C78X 1.466(12) . ?
C78X H78C 0.9900 . ?
C78X H78D 0.9900 . ?
C84X H84C 0.9900 . ?
C84X H84D 0.9900 . ?
C84X C83X 1.481(14) . ?
C83X H83C 0.9900 . ?
C83X H83D 0.9900 . ?
C82X H82C 0.9900 . ?
C82X H82D 0.9900 . ?
C82X C81X 1.459(16) . ?
C75X H75C 0.9900 . ?
C75X H75D 0.9900 . ?
C79X H79C 0.9900 . ?
C79X H79D 0.9900 . ?
C79X C80X 1.464(13) . ?
C81X H81C 0.9900 . ?
C81X H81D 0.9900 . ?
C80X H80C 0.9900 . ?
C80X H80D 0.9900 . ?
C85X H85C 0.9900 . ?
C85X H85D 0.9900 . ?
C85X C86X 1.463(13) . ?
C86X H86C 0.9900 . ?
C86X H86D 0.9900 . ?

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
O11 Cs1 O7 94.787(13) . . ?
O11 Cs1 O5 59.77(4) . . ?
O11 Cs1 O1 136.427(16) . . ?
O11 Cs1 O3 115.413(15) . . ?
O11 Cs1 O5X 57.3(4) . . ?
O12 Cs1 O11 53.960(14) . . ?
O12 Cs1 O8 101.731(13) . . ?
O12 Cs1 O9 124.857(13) . . ?
O12 Cs1 O7 51.865(13) . . ?
O12 Cs1 O5 79.79(3) . . ?
O12 Cs1 O1 87.675(15) . . ?
O12 Cs1 O3 169.177(15) . . ?
O12 Cs1 O5X 80.1(4) . . ?
O8 Cs1 O11 123.745(13) . . ?
O8 Cs1 O7 50.961(13) . . ?
O8 Cs1 O5 176.42(4) . . ?
O8 Cs1 O1 79.462(16) . . ?
O8 Cs1 O3 86.000(15) . . ?
O8 Cs1 O5X 178.2(4) . . ?
O9 Cs1 O11 96.955(14) . . ?
O9 Cs1 O8 52.610(14) . . ?
O9 Cs1 O7 93.751(13) . . ?
O9 Cs1 O5 129.12(3) . . ?
O9 Cs1 O1 124.176(15) . . ?
O9 Cs1 O3 54.473(15) . . ?
O9 Cs1 O5X 126.3(3) . . ?
O7 Cs1 O3 136.824(14) . . ?
O7 Cs1 O5X 130.8(4) . . ?
O5 Cs1 O7 129.78(3) . . ?
O5 Cs1 O3 92.94(3) . . ?
O2 Cs1 O11 156.978(17) . . ?
O2 Cs1 O12 138.515(16) . . ?
O2 Cs1 O8 76.648(18) . . ?
O2 Cs1 O9 87.631(17) . . ?
O2 Cs1 O7 107.458(16) . . ?
O2 Cs1 O5 100.05(4) . . ?
O2 Cs1 O1 50.978(17) . . ?
O2 Cs1 O3 50.372(17) . . ?
O1 Cs1 O7 70.995(15) . . ?
O1 Cs1 O5 97.41(3) . . ?
O1 Cs1 O3 101.299(16) . . ?
O2X Cs1 O11 167.51(12) . . ?
O2X Cs1 O12 136.24(12) . . ?
O2X Cs1 O8 65.17(13) . . ?
O2X Cs1 O9 81.86(13) . . ?
O2X Cs1 O7 97.70(12) . . ?
O2X Cs1 O5X 113.5(4) . . ?
O3X Cs1 O11 116.82(9) . . ?
O3X Cs1 O12 164.05(11) . . ?
O3X Cs1 O8 94.21(11) . . ?
O3X Cs1 O9 66.15(12) . . ?
O3X Cs1 O7 143.50(10) . . ?
O3X Cs1 O2X 51.31(15) . . ?
O3X Cs1 O5X 84.0(4) . . ?
C95 O11 Cs1 107.32(4) . . ?
C95 O11 C94 112.12(5) . . ?
C94 O11 Cs1 127.70(4) . . ?
C92 O10 Cs1 117.20(4) . . ?
C93 O10 Cs1 116.01(4) . . ?
C93 O10 C92 112.25(5) . . ?
C97 O12 Cs1 120.45(4) . . ?
C96 O12 Cs1 119.57(4) . . ?
C96 O12 C97 110.45(5) . . ?
C88 O8 Cs1 123.11(4) . . ?
C89 O8 Cs1 121.18(4) . . ?
C89 O8 C88 110.89(5) . . ?
C80 O4 Cs1 85.60(9) . . ?
C80 O4 C81 111.79(17) . . ?
C81 O4 Cs1 95.12(13) . . ?
C91 O9 Cs1 120.81(4) . . ?
C91 O9 C90 113.62(5) . . ?
C90 O9 Cs1 104.95(4) . . ?
C98 O7 Cs1 101.82(4) . . ?
C98 O7 C87 111.72(5) . . ?
C87 O7 Cs1 109.19(4) . . ?
C82 O5 Cs1 122.24(11) . . ?
C83 O5 Cs1 125.41(11) . . ?
C83 O5 C82 110.57(17) . . ?
C76 O2 Cs1 124.94(5) . . ?
C76 O2 C77 111.26(7) . . ?
C77 O2 Cs1 123.78(5) . . ?
C75 O1 Cs1 104.55(5) . . ?
C86 O1 Cs1 124.15(5) . . ?
C86 O1 C75 113.15(7) . . ?
C79 O3 Cs1 108.87(5) . . ?
C79 O3 C78 113.65(7) . . ?
C78 O3 Cs1 97.18(5) . . ?
C85 O6 Cs1 110.75(7) . . ?
C85 O6 C84 111.97(11) . . ?
C84 O6 Cs1 102.97(9) . . ?
C102 O13 C99 105.38(7) . . ?
C12 C13 C14 119.11(5) . . ?
C12 C13 C39 121.45(5) . . ?
C14 C13 C39 119.36(5) . . ?
C103 O14 C106 109.14(6) . . ?
C5 C38 C37 119.24(5) . . ?
C1 C38 C5 117.77(5) . . ?
C1 C38 C37 122.64(5) . . ?
C34 C33 C32 124.34(5) . . ?
C34 C33 C16 118.19(5) . . ?
C32 C33 C16 117.46(5) . . ?
C58 C57 C32 121.38(5) . . ?
C58 C57 C62 118.25(5) . . ?
C62 C57 C32 120.29(5) . . ?
C38 C5 C6 118.55(5) . . ?
C4 C5 C38 119.68(6) . . ?
C4 C5 C6 121.78(5) . . ?
C13 C12 C11 126.01(5) . . ?
C13 C12 C37 118.05(5) . . ?
C37 C12 C11 115.47(5) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.03(6) . . ?
C59 C58 H58 119.5 . . ?
C14 C15 C45 118.53(5) . . ?
C16 C15 C14 118.37(5) . . ?
C16 C15 C45 123.09(5) . . ?
C13 C14 C15 124.79(5) . . ?
C13 C14 C35 116.86(4) . . ?
C15 C14 C35 118.33(5) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.15(5) . . ?
C33 C34 C63 117.46(5) . . ?
C35 C34 C33 118.60(5) . . ?
C35 C34 C63 123.92(5) . . ?
C63 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C63 120.81(6) . . ?
C19 C24 C25 118.81(5) . . ?
C23 C24 C19 119.45(5) . . ?
C23 C24 C25 121.62(5) . . ?
C24 C19 C18 119.80(5) . . ?
C20 C19 C24 117.98(5) . . ?
C20 C19 C18 121.57(5) . . ?
C50 C45 C15 121.79(5) . . ?
C50 C45 C46 117.88(5) . . ?
C46 C45 C15 120.32(5) . . ?
C37 C36 C35 118.99(5) . . ?
C37 C36 C69 119.67(5) . . ?
C35 C36 C69 121.34(5) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C39 120.68(5) . . ?
C10 C11 C12 122.30(5) . . ?
C10 C11 C6 117.63(5) . . ?
C6 C11 C12 119.38(5) . . ?
C25 C30 C31 119.62(5) . . ?
C29 C30 C25 117.73(5) . . ?
C29 C30 C31 122.26(5) . . ?
C30 C25 C24 118.40(5) . . ?
C26 C25 C24 121.89(5) . . ?
C26 C25 C30 119.69(5) . . ?
C12 C37 C38 116.18(5) . . ?
C36 C37 C38 125.20(5) . . ?
C36 C37 C12 118.54(5) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.12(6) . . ?
C22 C21 H21 119.9 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.51(5) . . ?
C21 C20 H20 119.2 . . ?
C33 C32 C57 120.02(5) . . ?
C31 C32 C33 118.68(5) . . ?
C31 C32 C57 121.22(5) . . ?
C16 C17 C51 121.07(5) . . ?
C18 C17 C16 118.34(5) . . ?
C18 C17 C51 120.58(5) . . ?
C57 C62 H62 119.6 . . ?
C61 C62 C57 120.76(6) . . ?
C61 C62 H62 119.6 . . ?
C15 C16 C33 116.09(4) . . ?
C15 C16 C17 128.63(5) . . ?
C17 C16 C33 115.26(5) . . ?
C40 C39 C13 121.08(5) . . ?
C40 C39 C44 118.35(5) . . ?
C44 C39 C13 120.55(5) . . ?
C17 C18 C19 125.61(5) . . ?
C17 C18 C31 119.31(5) . . ?
C31 C18 C19 114.77(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.53(6) . . ?
C22 C23 H23 119.2 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C53 C52 C51 120.93(5) . . ?
C52 C51 C17 121.51(5) . . ?
C52 C51 C56 117.90(5) . . ?
C56 C51 C17 120.57(5) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 C51 121.12(5) . . ?
C55 C56 H56 119.4 . . ?
C68 C63 C34 121.89(5) . . ?
C68 C63 C64 118.59(5) . . ?
C64 C63 C34 119.50(5) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.95(6) . . ?
C42 C41 H41 120.0 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.67(6) . . ?
C9 C10 H10 119.2 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.04(6) . . ?
C60 C59 H59 120.0 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.19(6) . . ?
C49 C50 H50 119.4 . . ?
C34 C35 C14 116.22(5) . . ?
C34 C35 C36 127.56(5) . . ?
C36 C35 C14 116.22(5) . . ?
C74 C69 C36 120.42(5) . . ?
C70 C69 C36 121.13(5) . . ?
C70 C69 C74 118.42(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 C56 120.20(5) . . ?
C54 C55 H55 119.9 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.76(6) . . ?
C65 C64 H64 119.6 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.56(6) . . ?
C43 C42 H42 120.2 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.41(6) . . ?
C3 C4 H4 119.3 . . ?
C69 C74 H74 119.6 . . ?
C73 C74 C69 120.76(6) . . ?
C73 C74 H74 119.6 . . ?
C44 C43 C42 120.30(6) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.9 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.43(5) . . ?
C54 C53 H53 119.8 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.85(6) . . ?
C47 C46 H46 119.6 . . ?
O11 C95 H95A 108.9 . . ?
O11 C95 H95B 108.9 . . ?
O11 C95 C96 113.40(6) . . ?
H95A C95 H95B 107.7 . . ?
C96 C95 H95A 108.9 . . ?
C96 C95 H95B 108.9 . . ?
O11 C94 H94A 109.8 . . ?
O11 C94 H94B 109.8 . . ?
O11 C94 C93 109.26(6) . . ?
H94A C94 H94B 108.3 . . ?
C93 C94 H94A 109.8 . . ?
C93 C94 H94B 109.8 . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.48(6) . . ?
C28 C29 H29 119.3 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.21(6) . . ?
C8 C9 H9 119.9 . . ?
O7 C98 H98A 110.0 . . ?
O7 C98 H98B 110.0 . . ?
O7 C98 C97 108.32(5) . . ?
H98A C98 H98B 108.4 . . ?
C97 C98 H98A 110.0 . . ?
C97 C98 H98B 110.0 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.42(6) . . ?
C27 C26 H26 119.3 . . ?
C38 C1 H1 119.2 . . ?
C2 C1 C38 121.69(6) . . ?
C2 C1 H1 119.2 . . ?
O9 C91 H91A 110.1 . . ?
O9 C91 H91B 110.1 . . ?
O9 C91 C92 108.16(6) . . ?
H91A C91 H91B 108.4 . . ?
C92 C91 H91A 110.1 . . ?
C92 C91 H91B 110.1 . . ?
C11 C6 C5 118.88(5) . . ?
C7 C6 C5 121.22(5) . . ?
C7 C6 C11 119.78(6) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 C69 120.90(6) . . ?
C71 C70 H70 119.6 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.46(6) . . ?
C27 C28 H28 119.8 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.30(5) . . ?
C23 C22 H22 120.4 . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.11(6) . . ?
C66 C67 H67 119.9 . . ?
O12 C97 C98 109.14(5) . . ?
O12 C97 H97A 109.9 . . ?
O12 C97 H97B 109.9 . . ?
C98 C97 H97A 109.9 . . ?
C98 C97 H97B 109.9 . . ?
H97A C97 H97B 108.3 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.40(7) . . ?
C48 C49 H49 119.8 . . ?
C55 C54 C53 119.38(5) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.44(6) . . ?
C8 C7 H7 119.3 . . ?
C62 C61 H61 119.8 . . ?
C60 C61 C62 120.36(6) . . ?
C60 C61 H61 119.8 . . ?
C74 C73 H73 119.9 . . ?
C72 C73 C74 120.17(6) . . ?
C72 C73 H73 119.9 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.53(6) . . ?
C61 C60 H60 120.2 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.08(6) . . ?
C3 C2 H2 120.0 . . ?
C32 C31 C30 125.98(5) . . ?
C32 C31 C18 117.52(5) . . ?
C18 C31 C30 116.35(5) . . ?
C26 C27 C28 119.17(6) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C9 C8 H8 120.4 . . ?
C7 C8 C9 119.25(6) . . ?
C7 C8 H8 120.4 . . ?
C4 C3 C2 119.37(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
O10 C92 C91 107.99(6) . . ?
O10 C92 H92A 110.1 . . ?
O10 C92 H92B 110.1 . . ?
C91 C92 H92A 110.1 . . ?
C91 C92 H92B 110.1 . . ?
H92A C92 H92B 108.4 . . ?
O10 C93 C94 108.99(6) . . ?
O10 C93 H93A 109.9 . . ?
O10 C93 H93B 109.9 . . ?
C94 C93 H93A 109.9 . . ?
C94 C93 H93B 109.9 . . ?
H93A C93 H93B 108.3 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.80(6) . . ?
C66 C65 H65 120.1 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.68(7) . . ?
C48 C47 H47 119.7 . . ?
O8 C88 H88A 109.8 . . ?
O8 C88 H88B 109.8 . . ?
O8 C88 C87 109.44(5) . . ?
H88A C88 H88B 108.2 . . ?
C87 C88 H88A 109.8 . . ?
C87 C88 H88B 109.8 . . ?
O8 C89 H89A 109.9 . . ?
O8 C89 H89B 109.9 . . ?
O8 C89 C90 108.99(5) . . ?
H89A C89 H89B 108.3 . . ?
C90 C89 H89A 109.9 . . ?
C90 C89 H89B 109.9 . . ?
C67 C66 C65 119.93(6) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.13(7) . . ?
C72 C71 H71 119.9 . . ?
Cs1 C80 H80A 48.2 . . ?
Cs1 C80 H80B 150.9 . . ?
O4 C80 Cs1 72.08(9) . . ?
O4 C80 H80A 109.6 . . ?
O4 C80 H80B 109.6 . . ?
O4 C80 C79 110.39(13) . . ?
H80A C80 H80B 108.1 . . ?
C79 C80 Cs1 96.14(8) . . ?
C79 C80 H80A 109.6 . . ?
C79 C80 H80B 109.6 . . ?
O7 C87 C88 108.89(5) . . ?
O7 C87 H87A 109.9 . . ?
O7 C87 H87B 109.9 . . ?
C88 C87 H87A 109.9 . . ?
C88 C87 H87B 109.9 . . ?
H87A C87 H87B 108.3 . . ?
O4 C81 H81A 109.8 . . ?
O4 C81 H81B 109.8 . . ?
O4 C81 C82 109.33(17) . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
O14 C106 H10G 110.3 . . ?
O14 C106 H10H 110.3 . . ?
O14 C106 C105 107.05(7) . . ?
H10G C106 H10H 108.6 . . ?
C105 C106 H10G 110.3 . . ?
C105 C106 H10H 110.3 . . ?
C73 C72 C71 119.60(6) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C49 C48 H48 120.5 . . ?
C47 C48 C49 118.98(6) . . ?
C47 C48 H48 120.5 . . ?
O5 C82 C81 108.61(16) . . ?
O5 C82 H82A 110.0 . . ?
O5 C82 H82B 110.0 . . ?
C81 C82 H82A 110.0 . . ?
C81 C82 H82B 110.0 . . ?
H82A C82 H82B 108.3 . . ?
Cs1 C90 H90A 159.1 . . ?
Cs1 C90 H90B 71.9 . . ?
O9 C90 Cs1 54.14(3) . . ?
O9 C90 C89 113.90(6) . . ?
O9 C90 H90A 108.8 . . ?
O9 C90 H90B 108.8 . . ?
C89 C90 Cs1 90.53(4) . . ?
C89 C90 H90A 108.8 . . ?
C89 C90 H90B 108.8 . . ?
H90A C90 H90B 107.7 . . ?
O2 C76 H76A 110.1 . . ?
O2 C76 H76B 110.1 . . ?
O2 C76 C75 108.16(7) . . ?
H76A C76 H76B 108.4 . . ?
C75 C76 H76A 110.1 . . ?
C75 C76 H76B 110.1 . . ?
O1 C75 C76 113.98(7) . . ?
O1 C75 H75A 108.8 . . ?
O1 C75 H75B 108.8 . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
O1 C86 H86A 110.1 . . ?
O1 C86 H86B 110.1 . . ?
O1 C86 C85 108.08(8) . . ?
H86A C86 H86B 108.4 . . ?
C85 C86 H86A 110.1 . . ?
C85 C86 H86B 110.1 . . ?
H10A C100 H10B 109.2 . . ?
C101 C100 H10A 111.3 . . ?
C101 C100 H10B 111.3 . . ?
C99 C100 H10A 111.3 . . ?
C99 C100 H10B 111.3 . . ?
C99 C100 C101 102.49(7) . . ?
C106 C105 H10I 111.4 . . ?
C106 C105 H10J 111.4 . . ?
C106 C105 C104 101.79(7) . . ?
H10I C105 H10J 109.3 . . ?
C104 C105 H10I 111.4 . . ?
C104 C105 H10J 111.4 . . ?
O12 C96 C95 109.43(6) . . ?
O12 C96 H96A 109.8 . . ?
O12 C96 H96B 109.8 . . ?
C95 C96 H96A 109.8 . . ?
C95 C96 H96B 109.8 . . ?
H96A C96 H96B 108.2 . . ?
O3 C79 C80 113.73(9) . . ?
O3 C79 H79A 108.8 . . ?
O3 C79 H79B 108.8 . . ?
C80 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C105 C104 H10K 111.6 . . ?
C105 C104 H10L 111.6 . . ?
H10K C104 H10L 109.4 . . ?
C103 C104 C105 101.01(7) . . ?
C103 C104 H10K 111.6 . . ?
C103 C104 H10L 111.6 . . ?
O5 C83 H83A 109.7 . . ?
O5 C83 H83B 109.7 . . ?
O5 C83 C84 109.85(15) . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
C100 C101 H10C 111.0 . . ?
C100 C101 H10D 111.0 . . ?
H10C C101 H10D 109.0 . . ?
C102 C101 C100 103.82(7) . . ?
C102 C101 H10C 111.0 . . ?
C102 C101 H10D 111.0 . . ?
O6 C85 C86 108.31(9) . . ?
O6 C85 H85A 110.0 . . ?
O6 C85 H85B 110.0 . . ?
C86 C85 H85A 110.0 . . ?
C86 C85 H85B 110.0 . . ?
H85A C85 H85B 108.4 . . ?
O6 C84 C83 109.24(12) . . ?
O6 C84 H84A 109.8 . . ?
O6 C84 H84B 109.8 . . ?
C83 C84 H84A 109.8 . . ?
C83 C84 H84B 109.8 . . ?
H84A C84 H84B 108.3 . . ?
O2 C77 H77A 109.7 . . ?
O2 C77 H77B 109.7 . . ?
O2 C77 C78 109.65(7) . . ?
H77A C77 H77B 108.2 . . ?
C78 C77 H77A 109.7 . . ?
C78 C77 H77B 109.7 . . ?
O13 C99 C100 104.51(7) . . ?
O13 C99 H99A 110.9 . . ?
O13 C99 H99B 110.9 . . ?
C100 C99 H99A 110.9 . . ?
C100 C99 H99B 110.9 . . ?
H99A C99 H99B 108.9 . . ?
O3 C78 C77 108.97(7) . . ?
O3 C78 H78A 109.9 . . ?
O3 C78 H78B 109.9 . . ?
C77 C78 H78A 109.9 . . ?
C77 C78 H78B 109.9 . . ?
H78A C78 H78B 108.3 . . ?
O14 C103 C104 105.81(7) . . ?
O14 C103 H10M 110.6 . . ?
O14 C103 H10N 110.6 . . ?
C104 C103 H10M 110.6 . . ?
C104 C103 H10N 110.6 . . ?
H10M C103 H10N 108.7 . . ?
O13 C102 C101 107.31(7) . . ?
O13 C102 H10E 110.3 . . ?
O13 C102 H10F 110.3 . . ?
C101 C102 H10E 110.3 . . ?
C101 C102 H10F 110.3 . . ?
H10E C102 H10F 108.5 . . ?
C76X O2X Cs1 113.7(5) . . ?
C77X O2X Cs1 108.8(5) . . ?
C77X O2X C76X 114.0(7) . . ?
C78X O3X Cs1 122.9(4) . . ?
C79X O3X Cs1 120.8(5) . . ?
C79X O3X C78X 115.1(6) . . ?
C84X O6X Cs1 99.4(9) . . ?
C84X O6X C85X 111.6(11) . . ?
C85X O6X Cs1 108.1(8) . . ?
C83X O5X Cs1 123.0(10) . . ?
C82X O5X Cs1 119.4(12) . . ?
C82X O5X C83X 117.2(16) . . ?
C75X O1X Cs1 117.2(5) . . ?
C86X O1X Cs1 124.6(5) . . ?
C86X O1X C75X 109.3(8) . . ?
C81X O4X Cs1 87.9(14) . . ?
C81X O4X C80X 110.9(15) . . ?
C80X O4X Cs1 80.1(10) . . ?
O2X C76X H76C 108.3 . . ?
O2X C76X H76D 108.3 . . ?
O2X C76X C75X 115.8(7) . . ?
H76C C76X H76D 107.4 . . ?
C75X C76X H76C 108.3 . . ?
C75X C76X H76D 108.3 . . ?
Cs1 C77X H77C 75.0 . . ?
Cs1 C77X H77D 158.8 . . ?
O2X C77X Cs1 51.3(4) . . ?
O2X C77X H77C 109.8 . . ?
O2X C77X H77D 109.8 . . ?
O2X C77X C78X 109.5(7) . . ?
H77C C77X H77D 108.2 . . ?
C78X C77X Cs1 87.9(4) . . ?
C78X C77X H77C 109.8 . . ?
C78X C77X H77D 109.8 . . ?
O3X C78X C77X 108.4(6) . . ?
O3X C78X H78C 110.0 . . ?
O3X C78X H78D 110.0 . . ?
C77X C78X H78C 110.0 . . ?
C77X C78X H78D 110.0 . . ?
H78C C78X H78D 108.4 . . ?
O6X C84X H84C 110.3 . . ?
O6X C84X H84D 110.3 . . ?
O6X C84X C83X 106.9(11) . . ?
H84C C84X H84D 108.6 . . ?
C83X C84X H84C 110.3 . . ?
C83X C84X H84D 110.3 . . ?
O5X C83X C84X 111.9(12) . . ?
O5X C83X H83C 109.2 . . ?
O5X C83X H83D 109.2 . . ?
C84X C83X H83C 109.2 . . ?
C84X C83X H83D 109.2 . . ?
H83C C83X H83D 107.9 . . ?
O5X C82X H82C 109.4 . . ?
O5X C82X H82D 109.4 . . ?
O5X C82X C81X 111.3(17) . . ?
H82C C82X H82D 108.0 . . ?
C81X C82X H82C 109.4 . . ?
C81X C82X H82D 109.4 . . ?
O1X C75X C76X 108.2(7) . . ?
O1X C75X H75C 110.1 . . ?
O1X C75X H75D 110.1 . . ?
C76X C75X H75C 110.1 . . ?
C76X C75X H75D 110.1 . . ?
H75C C75X H75D 108.4 . . ?
O3X C79X H79C 110.1 . . ?
O3X C79X H79D 110.1 . . ?
O3X C79X C80X 108.2(9) . . ?
H79C C79X H79D 108.4 . . ?
C80X C79X H79C 110.1 . . ?
C80X C79X H79D 110.1 . . ?
O4X C81X C82X 106.9(15) . . ?
O4X C81X H81C 110.3 . . ?
O4X C81X H81D 110.3 . . ?
C82X C81X H81C 110.3 . . ?
C82X C81X H81D 110.3 . . ?
H81C C81X H81D 108.6 . . ?
Cs1 C80X H80C 45.9 . . ?
Cs1 C80X H80D 153.2 . . ?
O4X C80X Cs1 78.6(10) . . ?
O4X C80X C79X 106.7(12) . . ?
O4X C80X H80C 110.4 . . ?
O4X C80X H80D 110.4 . . ?
C79X C80X Cs1 89.8(8) . . ?
C79X C80X H80C 110.4 . . ?
C79X C80X H80D 110.4 . . ?
H80C C80X H80D 108.6 . . ?
O6X C85X H85C 109.7 . . ?
O6X C85X H85D 109.7 . . ?
O6X C85X C86X 109.9(10) . . ?
H85C C85X H85D 108.2 . . ?
C86X C85X H85C 109.7 . . ?
C86X C85X H85D 109.7 . . ?
O1X C86X C85X 112.8(10) . . ?
O1X C86X H86C 109.0 . . ?
O1X C86X H86D 109.0 . . ?
C85X C86X H86C 109.0 . . ?
C85X C86X H86D 109.0 . . ?
H86C C86X H86D 107.8 . . ?

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
Cs1 O11 C95 C96 65.33(6) . . . . ?
Cs1 O11 C94 C93 43.24(7) . . . . ?
Cs1 O10 C92 C91 -41.57(7) . . . . ?
Cs1 O10 C93 C94 52.38(6) . . . . ?
Cs1 O12 C97 C98 -21.84(7) . . . . ?
Cs1 O12 C96 C95 30.97(7) . . . . ?
Cs1 O8 C88 C87 27.61(7) . . . . ?
Cs1 O8 C89 C90 -12.95(7) . . . . ?
Cs1 O4 C80 C79 89.98(10) . . . . ?
Cs1 O4 C81 C82 -81.70(18) . . . . ?
Cs1 O9 C91 C92 -63.42(7) . . . . ?
Cs1 O9 C90 C89 -72.08(6) . . . . ?
Cs1 O7 C98 C97 -76.45(5) . . . . ?
Cs1 O7 C87 C88 68.14(5) . . . . ?
Cs1 O5 C82 C81 -11.9(2) . . . . ?
Cs1 O5 C83 C84 14.61(19) . . . . ?
Cs1 O2 C76 C75 -5.46(9) . . . . ?
Cs1 O2 C77 C78 -11.65(10) . . . . ?
Cs1 O1 C75 C76 -70.95(8) . . . . ?
Cs1 O1 C86 C85 -45.88(10) . . . . ?
Cs1 O3 C79 C80 -13.72(10) . . . . ?
Cs1 O3 C78 C77 -77.13(6) . . . . ?
Cs1 O6 C85 C86 -60.43(10) . . . . ?
Cs1 O6 C84 C83 74.09(13) . . . . ?
Cs1 C80 C79 O3 12.19(9) . . . . ?
Cs1 O2X C76X C75X 72.5(8) . . . . ?
Cs1 O2X C77X C78X 70.5(7) . . . . ?
Cs1 O3X C78X C77X 23.4(8) . . . . ?
Cs1 O3X C79X C80X -22.1(11) . . . . ?
Cs1 O6X C84X C83X 79.2(12) . . . . ?
Cs1 O6X C85X C86X -68.1(12) . . . . ?
Cs1 O5X C83X C84X 9.4(19) . . . . ?
Cs1 O5X C82X C81X -6(2) . . . . ?
Cs1 O1X C75X C76X 21.6(9) . . . . ?
Cs1 O1X C86X C85X -26.3(13) . . . . ?
Cs1 O4X C81X C82X -87.3(17) . . . . ?
Cs1 O4X C80X C79X 86.4(10) . . . . ?
Cs1 C77X C78X O3X -15.7(5) . . . . ?
O11 C95 C96 O12 -67.85(8) . . . . ?
O11 C94 C93 O10 -60.79(7) . . . . ?
O8 C88 C87 O7 -64.87(7) . . . . ?
O8 C89 C90 Cs1 9.26(5) . . . . ?
O8 C89 C90 O9 59.72(8) . . . . ?
O4 C80 C79 O3 -60.94(15) . . . . ?
O4 C81 C82 O5 71.0(2) . . . . ?
O9 C91 C92 O10 66.82(8) . . . . ?
O7 C98 C97 O12 70.27(7) . . . . ?
O5 C83 C84 O6 -63.69(18) . . . . ?
O2 C76 C75 O1 54.28(10) . . . . ?
O2 C77 C78 O3 67.05(10) . . . . ?
O1 C86 C85 O6 71.28(11) . . . . ?
C13 C12 C11 C10 -26.78(9) . . . . ?
C13 C12 C11 C6 162.93(5) . . . . ?
C13 C12 C37 C38 -148.61(5) . . . . ?
C13 C12 C37 C36 28.37(8) . . . . ?
C13 C14 C35 C34 -144.84(5) . . . . ?
C13 C14 C35 C36 35.40(7) . . . . ?
O14 C106 C105 C104 -27.88(10) . . . . ?
C38 C5 C4 C3 1.11(10) . . . . ?
C38 C5 C6 C11 22.14(8) . . . . ?
C38 C5 C6 C7 -153.92(6) . . . . ?
C38 C1 C2 C3 0.59(10) . . . . ?
C33 C34 C63 C68 124.61(6) . . . . ?
C33 C34 C63 C64 -53.75(8) . . . . ?
C33 C34 C35 C14 -10.66(8) . . . . ?
C33 C34 C35 C36 169.06(5) . . . . ?
C33 C32 C31 C30 163.35(5) . . . . ?
C33 C32 C31 C18 -12.07(8) . . . . ?
C57 C58 C59 C60 -0.63(11) . . . . ?
C57 C32 C31 C30 -13.59(9) . . . . ?
C57 C32 C31 C18 170.99(5) . . . . ?
C57 C62 C61 C60 -1.37(10) . . . . ?
C5 C38 C37 C12 -22.79(7) . . . . ?
C5 C38 C37 C36 160.47(5) . . . . ?
C5 C38 C1 C2 -0.15(9) . . . . ?
C5 C4 C3 C2 -0.68(10) . . . . ?
C5 C6 C7 C8 175.77(6) . . . . ?
C12 C13 C14 C15 160.30(5) . . . . ?
C12 C13 C14 C35 -21.55(8) . . . . ?
C12 C13 C39 C40 -55.98(8) . . . . ?
C12 C13 C39 C44 122.53(6) . . . . ?
C12 C11 C10 C9 -169.76(5) . . . . ?
C12 C11 C6 C5 -5.38(8) . . . . ?
C12 C11 C6 C7 170.73(5) . . . . ?
C58 C57 C32 C33 124.44(6) . . . . ?
C58 C57 C32 C31 -58.66(8) . . . . ?
C58 C57 C62 C61 1.96(9) . . . . ?
C58 C59 C60 C61 1.25(11) . . . . ?
C15 C14 C35 C34 33.42(7) . . . . ?
C15 C14 C35 C36 -146.33(5) . . . . ?
C15 C45 C50 C49 -179.43(6) . . . . ?
C15 C45 C46 C47 -179.36(6) . . . . ?
C14 C13 C12 C11 161.71(5) . . . . ?
C14 C13 C12 C37 -10.07(8) . . . . ?
C14 C13 C39 C40 127.28(6) . . . . ?
C14 C13 C39 C44 -54.20(7) . . . . ?
C14 C15 C45 C50 130.31(6) . . . . ?
C14 C15 C45 C46 -49.31(8) . . . . ?
C14 C15 C16 C33 -12.23(8) . . . . ?
C14 C15 C16 C17 166.23(5) . . . . ?
C40 C41 C42 C43 -0.01(10) . . . . ?
C34 C33 C32 C57 -23.02(8) . . . . ?
C34 C33 C32 C31 160.00(5) . . . . ?
C34 C33 C16 C15 35.05(7) . . . . ?
C34 C33 C16 C17 -143.62(5) . . . . ?
C34 C63 C64 C65 178.65(6) . . . . ?
C68 C63 C64 C65 0.24(10) . . . . ?
C68 C67 C66 C65 0.82(11) . . . . ?
C24 C19 C20 C21 -1.66(9) . . . . ?
C24 C19 C18 C17 159.07(5) . . . . ?
C24 C19 C18 C31 -27.40(7) . . . . ?
C24 C25 C26 C27 -179.04(6) . . . . ?
C24 C23 C22 C21 -1.16(10) . . . . ?
C19 C24 C25 C30 19.08(8) . . . . ?
C19 C24 C25 C26 -162.26(6) . . . . ?
C19 C24 C23 C22 -1.99(9) . . . . ?
C19 C18 C31 C30 39.58(7) . . . . ?
C19 C18 C31 C32 -144.55(5) . . . . ?
C45 C15 C14 C13 -24.47(8) . . . . ?
C45 C15 C14 C35 157.41(5) . . . . ?
C45 C15 C16 C33 168.82(5) . . . . ?
C45 C15 C16 C17 -12.72(9) . . . . ?
C45 C50 C49 C48 -1.09(10) . . . . ?
C45 C46 C47 C48 -1.34(10) . . . . ?
C36 C69 C74 C73 176.83(6) . . . . ?
C36 C69 C70 C71 -176.22(6) . . . . ?
C11 C12 C37 C38 38.75(7) . . . . ?
C11 C12 C37 C36 -144.28(5) . . . . ?
C11 C10 C9 C8 -1.13(9) . . . . ?
C11 C6 C7 C8 -0.25(9) . . . . ?
C30 C25 C26 C27 -0.39(10) . . . . ?
C30 C29 C28 C27 -0.01(11) . . . . ?
C25 C24 C19 C20 -172.86(5) . . . . ?
C25 C24 C19 C18 -1.98(8) . . . . ?
C25 C24 C23 C22 174.10(6) . . . . ?
C25 C30 C29 C28 -1.82(9) . . . . ?
C25 C30 C31 C32 161.02(6) . . . . ?
C25 C30 C31 C18 -23.51(8) . . . . ?
C25 C26 C27 C28 -1.48(11) . . . . ?
C37 C38 C5 C4 172.64(5) . . . . ?
C37 C38 C5 C6 -7.84(8) . . . . ?
C37 C38 C1 C2 -173.23(6) . . . . ?
C37 C12 C11 C10 145.19(6) . . . . ?
C37 C12 C11 C6 -25.10(7) . . . . ?
C37 C36 C35 C14 -17.56(8) . . . . ?
C37 C36 C35 C34 162.71(5) . . . . ?
C37 C36 C69 C74 -53.95(8) . . . . ?
C37 C36 C69 C70 123.79(6) . . . . ?
C20 C19 C18 C17 -30.39(9) . . . . ?
C20 C19 C18 C31 143.15(5) . . . . ?
C20 C21 C22 C23 2.89(10) . . . . ?
C32 C33 C34 C63 -26.13(8) . . . . ?
C32 C33 C34 C35 155.57(5) . . . . ?
C32 C33 C16 C15 -143.86(5) . . . . ?
C32 C33 C16 C17 37.46(7) . . . . ?
C32 C57 C58 C59 175.78(6) . . . . ?
C32 C57 C62 C61 -174.83(6) . . . . ?
C17 C18 C31 C30 -146.45(5) . . . . ?
C17 C18 C31 C32 29.42(8) . . . . ?
C17 C51 C56 C55 -176.62(5) . . . . ?
C62 C57 C58 C59 -0.97(9) . . . . ?
C62 C57 C32 C33 -58.87(8) . . . . ?
C62 C57 C32 C31 118.03(6) . . . . ?
C62 C61 C60 C59 -0.27(11) . . . . ?
C16 C33 C34 C63 155.03(5) . . . . ?
C16 C33 C34 C35 -23.27(8) . . . . ?
C16 C33 C32 C57 155.83(5) . . . . ?
C16 C33 C32 C31 -21.15(8) . . . . ?
C16 C15 C14 C13 156.53(5) . . . . ?
C16 C15 C14 C35 -21.59(8) . . . . ?
C16 C15 C45 C50 -50.74(8) . . . . ?
C16 C15 C45 C46 129.64(6) . . . . ?
C16 C17 C18 C19 160.88(5) . . . . ?
C16 C17 C18 C31 -12.38(8) . . . . ?
C16 C17 C51 C52 -45.25(8) . . . . ?
C16 C17 C51 C56 133.05(6) . . . . ?
C39 C13 C12 C11 -15.03(9) . . . . ?
C39 C13 C12 C37 173.19(5) . . . . ?
C39 C13 C14 C15 -22.89(8) . . . . ?
C39 C13 C14 C35 155.25(5) . . . . ?
C39 C40 C41 C42 0.37(9) . . . . ?
C39 C44 C43 C42 -0.34(9) . . . . ?
C18 C19 C20 C21 -172.37(6) . . . . ?
C18 C17 C16 C33 -20.48(7) . . . . ?
C18 C17 C16 C15 161.04(6) . . . . ?
C18 C17 C51 C52 135.45(6) . . . . ?
C18 C17 C51 C56 -46.25(8) . . . . ?
C23 C24 C19 C20 3.34(8) . . . . ?
C23 C24 C19 C18 174.22(5) . . . . ?
C23 C24 C25 C30 -157.04(6) . . . . ?
C23 C24 C25 C26 21.63(9) . . . . ?
C52 C51 C56 C55 1.74(9) . . . . ?
C52 C53 C54 C55 0.96(10) . . . . ?
C51 C17 C16 C33 160.20(5) . . . . ?
C51 C17 C16 C15 -18.28(9) . . . . ?
C51 C17 C18 C19 -19.79(8) . . . . ?
C51 C17 C18 C31 166.94(5) . . . . ?
C51 C52 C53 C54 0.85(9) . . . . ?
C51 C56 C55 C54 0.02(9) . . . . ?
C56 C55 C54 C53 -1.39(10) . . . . ?
C63 C34 C35 C14 171.16(5) . . . . ?
C63 C34 C35 C36 -9.12(9) . . . . ?
C63 C68 C67 C66 -1.33(10) . . . . ?
C63 C64 C65 C66 -0.74(11) . . . . ?
C41 C40 C39 C13 177.85(5) . . . . ?
C41 C40 C39 C44 -0.70(9) . . . . ?
C41 C42 C43 C44 -0.01(10) . . . . ?
C10 C11 C6 C5 -176.13(5) . . . . ?
C10 C11 C6 C7 -0.01(8) . . . . ?
C10 C9 C8 C7 0.84(10) . . . . ?
C50 C45 C46 C47 1.00(9) . . . . ?
C50 C49 C48 C47 0.76(11) . . . . ?
C35 C34 C63 C68 -57.19(8) . . . . ?
C35 C34 C63 C64 124.45(6) . . . . ?
C35 C36 C37 C38 162.72(5) . . . . ?
C35 C36 C37 C12 -13.95(8) . . . . ?
C35 C36 C69 C74 126.31(6) . . . . ?
C35 C36 C69 C70 -55.96(8) . . . . ?
C69 C36 C37 C38 -17.03(8) . . . . ?
C69 C36 C37 C12 166.30(5) . . . . ?
C69 C36 C35 C14 162.19(5) . . . . ?
C69 C36 C35 C34 -17.54(9) . . . . ?
C69 C74 C73 C72 -0.30(10) . . . . ?
C69 C70 C71 C72 -0.90(12) . . . . ?
C64 C65 C66 C67 0.21(12) . . . . ?
C4 C5 C6 C11 -158.35(6) . . . . ?
C4 C5 C6 C7 25.59(9) . . . . ?
C74 C69 C70 C71 1.56(10) . . . . ?
C74 C73 C72 C71 0.98(11) . . . . ?
C43 C44 C39 C13 -177.87(5) . . . . ?
C43 C44 C39 C40 0.69(9) . . . . ?
C53 C52 C51 C17 176.17(5) . . . . ?
C53 C52 C51 C56 -2.17(8) . . . . ?
C46 C45 C50 C49 0.20(9) . . . . ?
C46 C47 C48 C49 0.44(11) . . . . ?
C95 O11 C94 C93 179.33(5) . . . . ?
C94 O11 C95 C96 -79.58(7) . . . . ?
C29 C30 C25 C24 -179.30(5) . . . . ?
C29 C30 C25 C26 2.01(8) . . . . ?
C29 C30 C31 C32 -26.31(9) . . . . ?
C29 C30 C31 C18 149.16(6) . . . . ?
C29 C28 C27 C26 1.68(11) . . . . ?
C98 O7 C87 C88 179.99(5) . . . . ?
C1 C38 C5 C4 -0.68(8) . . . . ?
C1 C38 C5 C6 178.84(5) . . . . ?
C1 C38 C37 C12 150.19(5) . . . . ?
C1 C38 C37 C36 -26.55(9) . . . . ?
C1 C2 C3 C4 -0.17(10) . . . . ?
C91 O9 C90 Cs1 134.06(6) . . . . ?
C91 O9 C90 C89 61.98(8) . . . . ?
C6 C5 C4 C3 -178.39(6) . . . . ?
C6 C11 C10 C9 0.70(9) . . . . ?
C6 C7 C8 C9 -0.16(10) . . . . ?
C70 C69 C74 C73 -0.96(9) . . . . ?
C70 C71 C72 C73 -0.39(12) . . . . ?
C22 C21 C20 C19 -1.47(9) . . . . ?
C67 C68 C63 C34 -177.57(6) . . . . ?
C67 C68 C63 C64 0.80(9) . . . . ?
C97 O12 C96 C95 177.42(6) . . . . ?
C31 C30 C25 C24 -6.30(8) . . . . ?
C31 C30 C25 C26 175.01(5) . . . . ?
C31 C30 C29 C28 -174.63(6) . . . . ?
C92 O10 C93 C94 -169.09(6) . . . . ?
C93 O10 C92 C91 -179.56(6) . . . . ?
C88 O8 C89 C90 -169.07(6) . . . . ?
C89 O8 C88 C87 -176.81(6) . . . . ?
C80 O4 C81 C82 -169.00(17) . . . . ?
C87 O7 C98 C97 167.14(5) . . . . ?
C81 O4 C80 Cs1 93.76(16) . . . . ?
C81 O4 C80 C79 -176.26(16) . . . . ?
C106 O14 C103 C104 18.71(10) . . . . ?
C106 C105 C104 C103 37.49(9) . . . . ?
C82 O5 C83 C84 179.62(14) . . . . ?
C90 O9 C91 C92 170.52(6) . . . . ?
C76 O2 C77 C78 167.02(7) . . . . ?
C75 O1 C86 C85 -174.20(8) . . . . ?
C86 O1 C75 C76 66.93(10) . . . . ?
C100 C101 C102 O13 -5.99(10) . . . . ?
C105 C104 C103 O14 -35.23(9) . . . . ?
C96 O12 C97 C98 -167.94(6) . . . . ?
C79 O3 C78 C77 168.60(7) . . . . ?
C83 O5 C82 C81 -177.47(16) . . . . ?
C101 C100 C99 O13 36.40(9) . . . . ?
C85 O6 C84 C83 -166.90(12) . . . . ?
C84 O6 C85 C86 -174.74(12) . . . . ?
C77 O2 C76 C75 175.89(7) . . . . ?
C99 O13 C102 C101 29.41(10) . . . . ?
C99 C100 C101 C102 -18.03(9) . . . . ?
C78 O3 C79 C80 93.37(10) . . . . ?
C103 O14 C106 C105 6.12(11) . . . . ?
C102 O13 C99 C100 -41.48(9) . . . . ?
O2X C76X C75X O1X -61.8(10) . . . . ?
O2X C77X C78X O3X -63.1(8) . . . . ?
O3X C79X C80X Cs1 15.6(8) . . . . ?
O3X C79X C80X O4X -62.4(15) . . . . ?
O6X C84X C83X O5X -66.0(18) . . . . ?
O6X C85X C86X O1X 66.1(15) . . . . ?
O5X C82X C81X O4X 76(2) . . . . ?
C76X O2X C77X Cs1 128.0(8) . . . . ?
C76X O2X C77X C78X -161.5(7) . . . . ?
C77X O2X C76X C75X -53.0(10) . . . . ?
C78X O3X C79X C80X 170.3(9) . . . . ?
C84X O6X C85X C86X -176.3(13) . . . . ?
C83X O5X C82X C81X -179.0(18) . . . . ?
C82X O5X C83X C84X -178.0(17) . . . . ?
C75X O1X C86X C85X -172.5(10) . . . . ?
C79X O3X C78X C77X -169.3(7) . . . . ?
C81X O4X C80X Cs1 83.8(17) . . . . ?
C81X O4X C80X C79X 170.2(17) . . . . ?
C80X O4X C81X C82X -165.8(18) . . . . ?
C85X O6X C84X C83X -167.0(13) . . . . ?
C86X O1X C75X C76X 170.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2286323'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_PLAT910_3                   
;
RESPONSE: 
Data completeness is 99.6%, the redundancy 
is as high as ~25, and the date-to-parameter ratio is almost 14, 
which are enough to guarantee a very good data refinement.
;

_vrf_CHEMW03_3                   
;
RESPONSE: 
In each unit cell, 24 severely disordered 
THF molecules were removed by Olex2's Solvent Mask 
subroutine so they are not included 
in the structure model and _atom_site_* section 
of cif file. But the reported formula includes
 the solvents, which causes the discrepancy 
between calculated molecular weight and 
reported molecular weight.
;

_vrf_FORMU01_3                   
;
RESPONSE: 
In each unit cell, 24 severely disordered 
THF molecules were removed by Olex2's Solvent Mask 
subroutine so they are not included 
in the structure model and _atom_site_* 
section of cif file. But the reported formula
 includes the solvents, which causes the 
atom counts discrepancy.
;

_vrf_CELLZ01_3                   
;
RESPONSE: 
In each unit cell, 24 severely disordered 
THF molecules were removed by Olex2's Solvent Mask 
subroutine so they are not included
in the structure model and _atom_site_* 
section of cif file. But the reported 
formula includes the solvents, which 
causes the formula discrepancy between 
the one calculated from atom_site data 
and the reported one.
;

_vrf_PLAT041_3                   
;
RESPONSE: 
In each unit cell, 24 severely disordered 
THF molecules were removed by Olex2's Solvent Mask
 subroutine so they are not included 
in the structure model and _atom_site_* 
section of cif file. But the reported formula
 includes the solvents, which causes the 
discrepancy between the calculated SumFormula 
and the reported SumFormula.
;

_vrf_PLAT042_3                   
;
RESPONSE: 
In each unit cell, 24 severely disordered 
THF molecules were removed by Olex2's Solvent Mask
 subroutine so they are not included 
in the structure model and _atom_site_* 
section of cif file. But the reported formula
 includes the solvents, which causes the 
discrepancy between the calculated 
MoietyFormula and the reported MoietyFormula.
;

_vrf_PLAT068_3                   
;
RESPONSE: 
In each unit cell, 24 severely disordered 
THF molecules were removed by Olex2's Solvent Mask
 subroutine so they are not included 
in the structure model and _atom_site_* 
section of cif file. The reported F000 
counts the solvent molecules while 
the calculated F000 does not, which causes
 the discrepancy between these two.
;

_vrf_PLAT606_3                   
;
RESPONSE: 
In each unit cell, 24 severely disordered 
THF molecules were removed by Olex2's Solvent Mask
 subroutine, which left solvent accessible
 voids. 
;

_vrf_PLAT933_3                   
;
RESPONSE: 
These deflections are omitted during 
refinement since they are truncated
 by the beam stop.
;

_vrf_PLAT905_3                   
;
RESPONSE:  The K value is large only for 
weak reflections with Fc/Fcmax 
lower than 0.019.
;
# end Validation Reply Form 
#=====================================================================


_audit_creation_date             2022-10-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H74 Li2 O4, 3(C4 H8 O)'
_chemical_formula_sum            'C102 H98 Li2 O7'
_chemical_formula_weight         1449.68
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   26.022(3)
_cell_length_b                   26.022(3)
_cell_length_c                   30.925(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20941(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.6659
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.0856 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.9225.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    0.920
_exptl_crystal_description       plate
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_F_000             6176
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            468904
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.105
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11103
_reflns_number_total             18583
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1367
_refine_ls_number_reflns         18583
_refine_ls_number_restraints     3378
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.1043
_refine_ls_restrained_S_all      0.975
_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)+(0.1511P)²+32.5686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2893
_refine_ls_wR_factor_ref         0.3268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C17-C18 \\sim C17-C18A
 with sigma of 0.02
 C18-C23 \\sim C18A-C23A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C19-C23 \\sim C19A-C23A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C17-C19 \\sim C17-C19A
 with sigma of 0.04
 C17-C23 \\sim C17-C23A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C18-C22 \\sim C18A-C22A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13
\\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21
\\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29
\\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37
\\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C74 \\sim C26X \\sim
C27X \\sim C28X \\sim C29X \\sim C30X \\sim C31X \\sim C32X \\sim C33X \\sim
C34X \\sim C35X \\sim C36X \\sim C37X \\sim C38X \\sim C39X \\sim C40X \\sim
C41X \\sim C42X \\sim C74X \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47
\\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55
\\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C66 \\sim C67
\\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C68 \\sim C69 \\sim C70 \\sim C3X \\sim C4X \\sim C5X \\sim C6X \\sim
C62X \\sim C63X \\sim C64X \\sim C65X \\sim C68X \\sim C69X \\sim C70X \\sim
C71 \\sim C72 \\sim C73 \\sim O1 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim
O1X \\sim C75X \\sim C76X \\sim C77X \\sim C78X \\sim O2 \\sim C79 \\sim C80
\\sim C81 \\sim C82 \\sim O2X \\sim C79X \\sim C80X \\sim C81X \\sim C82X \\sim
O3 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim O3X \\sim C83X \\sim C84X
\\sim C85X \\sim C86X \\sim O4 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim
O4X \\sim C87X \\sim C88X \\sim C89X \\sim C90X: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C18A \\sim C19A
\\sim C20A \\sim C21A \\sim C22A \\sim C23A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C2 \\sim C7 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C3X \\sim C4X \\sim C5X
\\sim C6X: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 C1, C2, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20,
 C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36,
  C37, C38, C39, C40, C41, C42, C74, C26X, C27X, C28X, C29X, C30X, C31X, C32X,
 C33X, C34X, C35X, C36X, C37X, C38X, C39X, C40X, C41X, C42X, C74X, C43, C44,
 C45, C46, C47, C48, C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60,
  C61, C66, C67, C3, C4, C5, C6, C62, C63, C64, C65, C68, C69, C70, C3X, C4X,
 C5X, C6X, C62X, C63X, C64X, C65X, C68X, C69X, C70X, C71, C72, C73, O1, C75,
 C76, C77, C78, O1X, C75X, C76X, C77X, C78X, O2, C79, C80, C81, C82, O2X, C79X,
 C80X, C81X, C82X, O3, C83, C84, C85, C86, O3X, C83X, C84X, C85X, C86X, O4, C87,
  C88, C89, C90, O4X, C87X, C88X, C89X, C90X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40,
C41, C42, C74} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C26X, C27X, C28X, C29X, C30X, C31X, C32X, C33X, C34X, C35X, C36X, C37X, C38X,
C39X, C40X, C41X, C42X, C74X}
{C3, C4, C5, C6, C62, C63, C64, C65, C68, C69, C70} sigma for 1-2: 0.02, 1-3:
0.04
as in
{C3X, C4X, C5X, C6X, C62X, C63X, C64X, C65X, C68X, C69X, C70X}
{O1, C75, C76, C77, C78} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1X, C75X, C76X, C77X, C78X}
{O2, C79, C80, C81, C82} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2X, C79X, C80X, C81X, C82X}
{O3, C83, C84, C85, C86} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3X, C83X, C84X, C85X, C86X}
{O4, C87, C88, C89, C90} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4X, C87X, C88X, C89X, C90X}
6. Others
 Sof(O1X)=Sof(C75X)=Sof(H75C)=Sof(H75D)=Sof(C76X)=Sof(H76C)=Sof(H76D)=
 Sof(C77X)=Sof(H77C)=Sof(H77D)=Sof(C78X)=Sof(H78C)=Sof(H78D)=1-FVAR(1)
 Sof(O1)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=
 Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=FVAR(1)
 Sof(O2X)=Sof(C79X)=Sof(H79C)=Sof(H79D)=Sof(C80X)=Sof(H80C)=Sof(H80D)=
 Sof(C81X)=Sof(H81C)=Sof(H81D)=Sof(C82X)=Sof(H82C)=Sof(H82D)=1-FVAR(2)
 Sof(O2)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=FVAR(2)
 Sof(O3X)=Sof(C83X)=Sof(H83C)=Sof(H83D)=Sof(C84X)=Sof(H84C)=Sof(H84D)=
 Sof(C85X)=Sof(H85C)=Sof(H85D)=Sof(C86X)=Sof(H86C)=Sof(H86D)=1-FVAR(3)
 Sof(O3)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=
 Sof(H85A)=Sof(H85B)=Sof(C86)=Sof(H86A)=Sof(H86B)=FVAR(3)
 Sof(O4X)=Sof(C87X)=Sof(H87C)=Sof(H87D)=Sof(C88X)=Sof(H88C)=Sof(H88D)=
 Sof(C89X)=Sof(H89C)=Sof(H89D)=Sof(C90X)=Sof(H90C)=Sof(H90D)=1-FVAR(4)
 Sof(O4)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(C89)=
 Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=FVAR(4)
 Sof(C3X)=Sof(H3X)=Sof(C4X)=Sof(H4X)=Sof(C5X)=Sof(H5X)=Sof(C6X)=Sof(H6X)=
 Sof(C62X)=Sof(H62X)=Sof(C63X)=Sof(H63X)=Sof(C64X)=Sof(H64X)=Sof(C65X)=
 Sof(H65X)=Sof(C68X)=Sof(H68X)=Sof(C69X)=Sof(H69X)=Sof(C70X)=Sof(H70X)=1-FVAR(5)
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C62)=
 Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65)=Sof(C68)=
 Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=FVAR(5)
 Sof(C26X)=Sof(C27X)=Sof(H27X)=Sof(C28X)=Sof(H28X)=Sof(C29X)=Sof(H29X)=
 Sof(C30X)=Sof(H30X)=Sof(C31X)=Sof(C32X)=Sof(C33X)=Sof(H33X)=Sof(C34X)=
 Sof(H34X)=Sof(C35X)=Sof(H35X)=Sof(C36X)=Sof(C37X)=Sof(C38X)=Sof(H38X)=
 Sof(C39X)=Sof(H39X)=Sof(C40X)=Sof(H40X)=Sof(C41X)=Sof(H41X)=Sof(C42X)=
 Sof(C74X)=1-FVAR(6)
 Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30)=Sof(C31)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(C74)=FVAR(6)
 Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=1-FVAR(7)
 Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=
 Sof(H22)=Sof(C23)=Sof(H23)=FVAR(7)
7.a Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C75X(H75C,
 H75D), C76X(H76C,H76D), C77X(H77C,H77D), C78X(H78C,H78D), C79(H79A,H79B),
 C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C79X(H79C,H79D), C80X(H80C,
 H80D), C81X(H81C,H81D), C82X(H82C,H82D), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C86(H86A,H86B), C83X(H83C,H83D), C84X(H84C,H84D), C85X(H85C,
 H85D), C86X(H86C,H86D), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B),
 C90(H90A,H90B), C87X(H87C,H87D), C88X(H88C,H88D), C89X(H89C,H89D), C90X(H90C,
 H90D)
7.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33),
  C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C27X(H27X),
 C28X(H28X), C29X(H29X), C30X(H30X), C33X(H33X), C34X(H34X), C35X(H35X),
 C38X(H38X), C39X(H39X), C40X(H40X), C41X(H41X), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C3(H3),
 C4(H4), C5(H5), C6(H6), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68),
 C69(H69), C70(H70), C3X(H3X), C4X(H4X), C5X(H5X), C6X(H6X), C62X(H62X),
 C63X(H63X), C64X(H64X), C65X(H65X), C68X(H68X), C69X(H69X), C70X(H70X),
 C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.5175(3) 0.5426(3) 0.8244(3) 0.064(2) Uani 1 1 d . . . . .
Li2 Li 0.4092(3) 0.4837(3) 0.6154(2) 0.0582(19) Uani 1 1 d . . . . .
C1 C 0.4448(2) 0.65607(19) 0.90885(14) 0.0623(12) Uani 1 1 d . U . . .
C2 C 0.47209(19) 0.69433(17) 0.88384(14) 0.0554(11) Uani 1 1 d . U . . .
C7 C 0.48927(17) 0.68144(16) 0.84184(12) 0.0477(9) Uani 1 1 d . U . . .
C8 C 0.47816(14) 0.63335(15) 0.82303(11) 0.0378(8) Uani 1 1 d . U . . .
C9 C 0.49683(13) 0.61449(14) 0.78130(11) 0.0348(8) Uani 1 1 d . U . . .
C10 C 0.55005(15) 0.60437(16) 0.77329(13) 0.0437(9) Uani 1 1 d . U . . .
C11 C 0.59044(17) 0.61827(19) 0.80234(14) 0.0583(12) Uani 1 1 d . U . . .
H11 H 0.582299 0.637304 0.827641 0.070 Uiso 1 1 calc R U . . .
C12 C 0.64111(18) 0.6048(2) 0.79466(18) 0.0755(15) Uani 1 1 d . U . . .
H12 H 0.666543 0.613892 0.815332 0.091 Uiso 1 1 calc R U . . .
C13 C 0.6556(2) 0.5789(3) 0.7583(2) 0.093(2) Uani 1 1 d . U . . .
H13 H 0.690659 0.570710 0.753239 0.112 Uiso 1 1 calc R U . . .
C14 C 0.61759(17) 0.5647(3) 0.72891(19) 0.0828(17) Uani 1 1 d . U . . .
H14 H 0.626935 0.546685 0.703375 0.099 Uiso 1 1 calc R U . . .
C15 C 0.56696(16) 0.57633(18) 0.73619(15) 0.0556(11) Uani 1 1 d . U . . .
H15 H 0.542068 0.565284 0.715730 0.067 Uiso 1 1 calc R U . . .
C16 C 0.45685(12) 0.59199(12) 0.75341(11) 0.0288(7) Uani 1 1 d . U . . .
C17 C 0.44819(12) 0.60519(13) 0.71009(10) 0.0281(7) Uani 1 1 d D U . . .
C18 C 0.4649(4) 0.6573(4) 0.6955(7) 0.0303(16) Uani 0.643(18) 1 d D U P A 1
C19 C 0.5147(4) 0.6765(3) 0.6992(3) 0.0321(16) Uani 0.643(18) 1 d D U P A 1
H19 H 0.541929 0.654543 0.707880 0.039 Uiso 0.643(18) 1 calc R U P A 1
C20 C 0.5244(4) 0.7285(3) 0.6900(3) 0.0400(18) Uani 0.643(18) 1 d D U P A 1
H20 H 0.558270 0.741818 0.692653 0.048 Uiso 0.643(18) 1 calc R U P A 1
C21 C 0.4848(5) 0.7603(3) 0.6771(3) 0.045(2) Uani 0.643(18) 1 d D U P A 1
H21 H 0.491167 0.795562 0.671393 0.054 Uiso 0.643(18) 1 calc R U P A 1
C22 C 0.4366(5) 0.7407(3) 0.6726(3) 0.0465(19) Uani 0.643(18) 1 d D U P A 1
H22 H 0.409385 0.762397 0.663366 0.056 Uiso 0.643(18) 1 calc R U P A 1
C23 C 0.4269(5) 0.6895(3) 0.6814(5) 0.0386(18) Uani 0.643(18) 1 d D U P A 1
H23 H 0.393131 0.676415 0.677580 0.046 Uiso 0.643(18) 1 calc R U P A 1
C24 C 0.41737(13) 0.57217(12) 0.68373(11) 0.0289(7) Uani 1 1 d . U . . .
C25 C 0.41136(14) 0.57800(13) 0.63676(11) 0.0352(8) Uani 1 1 d . U . . .
C26 C 0.4451(4) 0.6000(8) 0.6070(4) 0.034(2) Uani 0.591(16) 1 d D U P B 1
C27 C 0.4988(4) 0.6014(8) 0.6159(4) 0.037(3) Uani 0.591(16) 1 d D U P B 1
H27 H 0.510198 0.591006 0.643701 0.044 Uiso 0.591(16) 1 calc R U P B 1
C28 C 0.5353(4) 0.6171(6) 0.5862(4) 0.046(3) Uani 0.591(16) 1 d D U P B 1
H28 H 0.570875 0.618100 0.593182 0.056 Uiso 0.591(16) 1 calc R U P B 1
C29 C 0.5167(5) 0.6319(5) 0.5443(4) 0.066(3) Uani 0.591(16) 1 d D U P B 1
H29 H 0.540589 0.643236 0.523143 0.079 Uiso 0.591(16) 1 calc R U P B 1
C30 C 0.4668(5) 0.6302(5) 0.5342(3) 0.057(3) Uani 0.591(16) 1 d D U P B 1
H30 H 0.456498 0.639108 0.505678 0.069 Uiso 0.591(16) 1 calc R U P B 1
C31 C 0.4287(4) 0.6155(5) 0.5645(3) 0.045(2) Uani 0.591(16) 1 d D U P B 1
C32 C 0.3754(4) 0.6142(4) 0.5525(3) 0.042(2) Uani 0.591(16) 1 d D U P B 1
C33 C 0.3574(5) 0.6356(4) 0.5144(3) 0.054(2) Uani 0.591(16) 1 d D U P B 1
H33 H 0.379612 0.654729 0.496085 0.065 Uiso 0.591(16) 1 calc R U P B 1
C34 C 0.3039(5) 0.6282(5) 0.5030(3) 0.063(3) Uani 0.591(16) 1 d D U P B 1
H34 H 0.291582 0.640482 0.475977 0.075 Uiso 0.591(16) 1 calc R U P B 1
C35 C 0.2705(5) 0.6032(4) 0.5310(4) 0.052(2) Uani 0.591(16) 1 d D U P B 1
H35 H 0.234939 0.601635 0.524172 0.063 Uiso 0.591(16) 1 calc R U P B 1
C36 C 0.2878(4) 0.5808(4) 0.5682(3) 0.037(2) Uani 0.591(16) 1 d D U P B 1
C37 C 0.2535(4) 0.5518(4) 0.5963(4) 0.044(2) Uani 0.591(16) 1 d D U P B 1
C38 C 0.1999(4) 0.5452(5) 0.5881(5) 0.060(3) Uani 0.591(16) 1 d D U P B 1
H38 H 0.185289 0.560511 0.563053 0.072 Uiso 0.591(16) 1 calc R U P B 1
C39 C 0.1695(4) 0.5176(5) 0.6148(5) 0.065(3) Uani 0.591(16) 1 d D U P B 1
H39 H 0.133347 0.517266 0.610611 0.079 Uiso 0.591(16) 1 calc R U P B 1
C40 C 0.1909(4) 0.4904(5) 0.6479(5) 0.058(3) Uani 0.591(16) 1 d D U P B 1
H40 H 0.169809 0.468195 0.664649 0.070 Uiso 0.591(16) 1 calc R U P B 1
C41 C 0.2424(4) 0.4943(6) 0.6575(5) 0.042(3) Uani 0.591(16) 1 d D U P B 1
H41 H 0.256111 0.475451 0.681175 0.051 Uiso 0.591(16) 1 calc R U P B 1
C42 C 0.2750(4) 0.5257(6) 0.6328(4) 0.038(3) Uani 0.591(16) 1 d D U P B 1
C74 C 0.3392(4) 0.5875(5) 0.5807(3) 0.040(2) Uani 0.591(16) 1 d D U P B 1
C26X C 0.4566(7) 0.5951(11) 0.6084(5) 0.037(3) Uani 0.409(16) 1 d D U P B 2
C27X C 0.5086(7) 0.5962(12) 0.6226(6) 0.040(4) Uani 0.409(16) 1 d D U P B 2
H27X H 0.516080 0.587310 0.651696 0.048 Uiso 0.409(16) 1 calc R U P B 2
C28X C 0.5490(7) 0.6100(9) 0.5955(6) 0.056(4) Uani 0.409(16) 1 d D U P B 2
H28X H 0.583556 0.609634 0.605344 0.068 Uiso 0.409(16) 1 calc R U P B 2
C29X C 0.5364(7) 0.6247(6) 0.5519(5) 0.050(3) Uani 0.409(16) 1 d D U P B 2
H29X H 0.563447 0.635439 0.533352 0.060 Uiso 0.409(16) 1 calc R U P B 2
C30X C 0.4879(7) 0.6238(6) 0.5361(4) 0.045(3) Uani 0.409(16) 1 d D U P B 2
H30X H 0.481567 0.631526 0.506554 0.054 Uiso 0.409(16) 1 calc R U P B 2
C31X C 0.4462(6) 0.6112(6) 0.5645(4) 0.039(3) Uani 0.409(16) 1 d D U P B 2
C32X C 0.3946(6) 0.6086(6) 0.5477(4) 0.043(3) Uani 0.409(16) 1 d D U P B 2
C33X C 0.3814(7) 0.6274(6) 0.5071(4) 0.054(3) Uani 0.409(16) 1 d D U P B 2
H33X H 0.406936 0.641347 0.488585 0.065 Uiso 0.409(16) 1 calc R U P B 2
C34X C 0.3291(8) 0.6255(6) 0.4937(5) 0.060(4) Uani 0.409(16) 1 d D U P B 2
H34X H 0.319544 0.642884 0.467932 0.071 Uiso 0.409(16) 1 calc R U P B 2
C35X C 0.2913(7) 0.5992(6) 0.5169(5) 0.049(3) Uani 0.409(16) 1 d D U P B 2
H35X H 0.257628 0.595024 0.505522 0.059 Uiso 0.409(16) 1 calc R U P B 2
C36X C 0.3041(6) 0.5794(6) 0.5566(5) 0.041(3) Uani 0.409(16) 1 d D U P B 2
C37X C 0.2658(5) 0.5527(6) 0.5830(5) 0.038(3) Uani 0.409(16) 1 d D U P B 2
C38X C 0.2129(5) 0.5506(6) 0.5732(5) 0.043(3) Uani 0.409(16) 1 d D U P B 2
H38X H 0.201149 0.569419 0.548843 0.051 Uiso 0.409(16) 1 calc R U P B 2
C39X C 0.1778(6) 0.5235(7) 0.5962(6) 0.049(3) Uani 0.409(16) 1 d D U P B 2
H39X H 0.142753 0.522635 0.587650 0.058 Uiso 0.409(16) 1 calc R U P B 2
C40X C 0.1942(6) 0.4976(8) 0.6318(6) 0.054(4) Uani 0.409(16) 1 d D U P B 2
H40X H 0.169704 0.479853 0.648997 0.065 Uiso 0.409(16) 1 calc R U P B 2
C41X C 0.2451(6) 0.4962(9) 0.6438(6) 0.039(3) Uani 0.409(16) 1 d D U P B 2
H41X H 0.255480 0.474731 0.667040 0.046 Uiso 0.409(16) 1 calc R U P B 2
C42X C 0.2819(6) 0.5262(8) 0.6222(5) 0.028(3) Uani 0.409(16) 1 d D U P B 2
C74X C 0.3538(5) 0.5861(8) 0.5740(5) 0.040(3) Uani 0.409(16) 1 d D U P B 2
C43 C 0.33046(14) 0.53067(13) 0.64039(12) 0.0354(8) Uani 1 1 d . U . . .
C44 C 0.35514(13) 0.50184(13) 0.67585(11) 0.0302(7) Uani 1 1 d . U . . .
C45 C 0.36242(13) 0.44842(13) 0.67392(11) 0.0321(8) Uani 1 1 d . U . . .
C46 C 0.34096(14) 0.41604(14) 0.64095(12) 0.0387(9) Uani 1 1 d . U . . .
H46 H 0.317874 0.430767 0.620635 0.046 Uiso 1 1 calc R U . . .
C47 C 0.35242(16) 0.36463(14) 0.63752(14) 0.0466(10) Uani 1 1 d . U . . .
H47 H 0.338129 0.345344 0.614374 0.056 Uiso 1 1 calc R U . . .
C48 C 0.38403(16) 0.34043(15) 0.66675(15) 0.0510(10) Uani 1 1 d . U . . .
H48 H 0.391528 0.304827 0.664269 0.061 Uiso 1 1 calc R U . . .
C49 C 0.40468(15) 0.36984(14) 0.70010(13) 0.0433(9) Uani 1 1 d . U . . .
H49 H 0.426452 0.353751 0.720709 0.052 Uiso 1 1 calc R U . . .
C50 C 0.39465(13) 0.42084(13) 0.70405(12) 0.0346(8) Uani 1 1 d . U . . .
H50 H 0.409420 0.439103 0.727566 0.042 Uiso 1 1 calc R U . . .
C51 C 0.38588(12) 0.53540(12) 0.70472(11) 0.0285(7) Uani 1 1 d . U . . .
C52 C 0.38222(13) 0.53495(12) 0.75034(11) 0.0311(7) Uani 1 1 d . U . . .
C53 C 0.33294(14) 0.52037(14) 0.77136(11) 0.0346(8) Uani 1 1 d . U . . .
C54 C 0.30450(15) 0.47571(15) 0.76206(13) 0.0434(9) Uani 1 1 d . U . . .
H54 H 0.318634 0.450226 0.743560 0.052 Uiso 1 1 calc R U . . .
C55 C 0.25597(17) 0.46860(18) 0.77970(16) 0.0589(12) Uani 1 1 d . U . . .
H55 H 0.237034 0.438517 0.772704 0.071 Uiso 1 1 calc R U . . .
C56 C 0.23455(19) 0.5050(2) 0.80759(18) 0.0717(15) Uani 1 1 d . U . . .
H56 H 0.201079 0.500405 0.819232 0.086 Uiso 1 1 calc R U . . .
C57 C 0.26353(18) 0.54806(18) 0.81781(17) 0.0663(14) Uani 1 1 d . U . . .
H57 H 0.250205 0.572827 0.837398 0.080 Uiso 1 1 calc R U . . .
C58 C 0.31099(16) 0.55524(15) 0.80003(13) 0.0455(9) Uani 1 1 d . U . . .
H58 H 0.329788 0.585239 0.807526 0.055 Uiso 1 1 calc R U . . .
C59 C 0.42177(12) 0.55824(13) 0.77497(11) 0.0299(7) Uani 1 1 d . U . . .
C60 C 0.42604(14) 0.55468(14) 0.82286(11) 0.0369(8) Uani 1 1 d . U . . .
C61 C 0.40979(16) 0.51200(15) 0.84852(12) 0.0430(9) Uani 1 1 d . U . . .
C66 C 0.40351(19) 0.51721(18) 0.89408(13) 0.0583(12) Uani 1 1 d . U . . .
C67 C 0.4095(2) 0.56812(19) 0.91410(13) 0.0639(13) Uani 1 1 d . U . . .
C3 C 0.4854(5) 0.7453(4) 0.8991(3) 0.060(2) Uani 0.69(2) 1 d D U P C 1
H3 H 0.474404 0.755015 0.927227 0.072 Uiso 0.69(2) 1 calc R U P C 1
C4 C 0.5124(5) 0.7797(3) 0.8759(3) 0.0597(19) Uani 0.69(2) 1 d D U P C 1
H4 H 0.518319 0.813289 0.886863 0.072 Uiso 0.69(2) 1 calc R U P C 1
C5 C 0.5321(5) 0.7650(4) 0.8346(4) 0.0620(19) Uani 0.69(2) 1 d D U P C 1
H5 H 0.554630 0.787196 0.819196 0.074 Uiso 0.69(2) 1 calc R U P C 1
C6 C 0.5182(8) 0.7189(5) 0.8175(5) 0.0513(19) Uani 0.69(2) 1 d D U P C 1
H6 H 0.527852 0.711033 0.788660 0.062 Uiso 0.69(2) 1 calc R U P C 1
C62 C 0.4035(10) 0.4625(5) 0.8288(5) 0.043(3) Uani 0.69(2) 1 d D U P C 1
H62 H 0.405367 0.459287 0.798201 0.051 Uiso 0.69(2) 1 calc R U P C 1
C63 C 0.3946(7) 0.4195(4) 0.8540(4) 0.051(3) Uani 0.69(2) 1 d D U P C 1
H63 H 0.391431 0.386760 0.840598 0.061 Uiso 0.69(2) 1 calc R U P C 1
C64 C 0.3905(7) 0.4234(4) 0.8982(4) 0.070(3) Uani 0.69(2) 1 d D U P C 1
H64 H 0.383304 0.393741 0.915035 0.084 Uiso 0.69(2) 1 calc R U P C 1
C65 C 0.3965(7) 0.4692(5) 0.9176(4) 0.074(4) Uani 0.69(2) 1 d D U P C 1
H65 H 0.396207 0.470328 0.948282 0.089 Uiso 0.69(2) 1 calc R U P C 1
C68 C 0.4017(5) 0.5715(5) 0.9582(3) 0.070(3) Uani 0.69(2) 1 d D U P C 1
H68 H 0.389567 0.543165 0.974620 0.083 Uiso 0.69(2) 1 calc R U P C 1
C69 C 0.4126(5) 0.6196(5) 0.9776(3) 0.078(3) Uani 0.69(2) 1 d D U P C 1
H69 H 0.404357 0.624888 1.007181 0.094 Uiso 0.69(2) 1 calc R U P C 1
C70 C 0.4349(5) 0.6586(4) 0.9547(3) 0.067(3) Uani 0.69(2) 1 d D U P C 1
H70 H 0.444330 0.688933 0.969739 0.080 Uiso 0.69(2) 1 calc R U P C 1
C3X C 0.4678(10) 0.7439(9) 0.9022(8) 0.060(3) Uani 0.31(2) 1 d D U P C 2
H3X H 0.449646 0.750440 0.928282 0.073 Uiso 0.31(2) 1 calc R U P C 2
C4X C 0.4914(11) 0.7805(8) 0.8796(7) 0.062(3) Uani 0.31(2) 1 d D U P C 2
H4X H 0.491306 0.814782 0.890077 0.075 Uiso 0.31(2) 1 calc R U P C 2
C5X C 0.5168(10) 0.7689(9) 0.8399(8) 0.058(2) Uani 0.31(2) 1 d D U P C 2
H5X H 0.531883 0.796407 0.824180 0.070 Uiso 0.31(2) 1 calc R U P C 2
C6X C 0.521(2) 0.7210(12) 0.8233(12) 0.054(3) Uani 0.31(2) 1 d D U P C 2
H6X H 0.543647 0.713718 0.800112 0.065 Uiso 0.31(2) 1 calc R U P C 2
C62X C 0.402(2) 0.4619(14) 0.8374(10) 0.041(5) Uani 0.31(2) 1 d D U P C 2
H62X H 0.406295 0.453441 0.807657 0.049 Uiso 0.31(2) 1 calc R U P C 2
C63X C 0.3900(15) 0.4217(11) 0.8653(9) 0.046(5) Uani 0.31(2) 1 d D U P C 2
H63X H 0.386434 0.387500 0.854979 0.055 Uiso 0.31(2) 1 calc R U P C 2
C64X C 0.3828(14) 0.4333(9) 0.9086(9) 0.058(5) Uani 0.31(2) 1 d D U P C 2
H64X H 0.375675 0.406432 0.928521 0.069 Uiso 0.31(2) 1 calc R U P C 2
C65X C 0.3858(11) 0.4814(9) 0.9225(8) 0.045(4) Uani 0.31(2) 1 d D U P C 2
H65X H 0.376094 0.490462 0.951082 0.054 Uiso 0.31(2) 1 calc R U P C 2
C68X C 0.3871(10) 0.5906(9) 0.9559(6) 0.058(5) Uani 0.31(2) 1 d D U P C 2
H68X H 0.364451 0.569569 0.972211 0.070 Uiso 0.31(2) 1 calc R U P C 2
C69X C 0.3978(10) 0.6405(10) 0.9721(6) 0.064(5) Uani 0.31(2) 1 d D U P C 2
H69X H 0.386584 0.650027 1.000175 0.076 Uiso 0.31(2) 1 calc R U P C 2
C70X C 0.4241(11) 0.6746(10) 0.9471(7) 0.062(5) Uani 0.31(2) 1 d D U P C 2
H70X H 0.428098 0.709497 0.955531 0.075 Uiso 0.31(2) 1 calc R U P C 2
C71 C 0.43216(17) 0.60798(17) 0.88931(12) 0.0502(10) Uani 1 1 d . U . . .
C72 C 0.44495(15) 0.59949(15) 0.84466(11) 0.0393(8) Uani 1 1 d . U . . .
C73 C 0.36192(15) 0.56587(14) 0.61882(12) 0.0399(8) Uani 1 1 d . U . . .
O1 O 0.5399(11) 0.5310(5) 0.8839(4) 0.087(3) Uani 0.652(14) 1 d D U P D 1
C75 C 0.5581(13) 0.5673(5) 0.9132(5) 0.099(4) Uani 0.652(14) 1 d D U P D 1
H75A H 0.544145 0.601821 0.906659 0.119 Uiso 0.652(14) 1 calc R U P D 1
H75B H 0.596129 0.568950 0.912615 0.119 Uiso 0.652(14) 1 calc R U P D 1
C76 C 0.5391(7) 0.5484(5) 0.9570(4) 0.132(4) Uani 0.652(14) 1 d D U P D 1
H76A H 0.567018 0.550395 0.978640 0.158 Uiso 0.652(14) 1 calc R U P D 1
H76B H 0.510100 0.569928 0.967072 0.158 Uiso 0.652(14) 1 calc R U P D 1
C77 C 0.5224(6) 0.4955(5) 0.9519(4) 0.135(4) Uani 0.652(14) 1 d D U P D 1
H77A H 0.485300 0.492117 0.958544 0.162 Uiso 0.652(14) 1 calc R U P D 1
H77B H 0.541922 0.472499 0.971423 0.162 Uiso 0.652(14) 1 calc R U P D 1
C78 C 0.5325(11) 0.4824(5) 0.9063(5) 0.112(4) Uani 0.652(14) 1 d D U P D 1
H78A H 0.563637 0.460712 0.903844 0.135 Uiso 0.652(14) 1 calc R U P D 1
H78B H 0.503047 0.463393 0.893781 0.135 Uiso 0.652(14) 1 calc R U P D 1
O1X O 0.542(2) 0.5398(13) 0.8851(8) 0.096(6) Uani 0.348(14) 1 d D U P D 2
C75X C 0.557(3) 0.5789(11) 0.9131(9) 0.103(6) Uani 0.348(14) 1 d D U P D 2
H75C H 0.528491 0.602467 0.919263 0.124 Uiso 0.348(14) 1 calc R U P D 2
H75D H 0.586010 0.598884 0.900381 0.124 Uiso 0.348(14) 1 calc R U P D 2
C76X C 0.5749(12) 0.5518(9) 0.9545(7) 0.120(6) Uani 0.348(14) 1 d D U P D 2
H76C H 0.610297 0.562420 0.962160 0.144 Uiso 0.348(14) 1 calc R U P D 2
H76D H 0.551795 0.560580 0.978823 0.144 Uiso 0.348(14) 1 calc R U P D 2
C77X C 0.5731(11) 0.4972(9) 0.9458(7) 0.126(6) Uani 0.348(14) 1 d D U P D 2
H77C H 0.561698 0.477777 0.971629 0.152 Uiso 0.348(14) 1 calc R U P D 2
H77D H 0.607185 0.484156 0.936618 0.152 Uiso 0.348(14) 1 calc R U P D 2
C78X C 0.535(2) 0.4932(12) 0.9106(10) 0.118(7) Uani 0.348(14) 1 d D U P D 2
H78C H 0.542052 0.462299 0.892735 0.141 Uiso 0.348(14) 1 calc R U P D 2
H78D H 0.500047 0.491089 0.922292 0.141 Uiso 0.348(14) 1 calc R U P D 2
O2 O 0.5410(6) 0.4764(7) 0.8108(6) 0.065(3) Uani 0.507(12) 1 d D U P D 1
C79 C 0.5949(5) 0.4633(6) 0.8158(6) 0.082(4) Uani 0.507(12) 1 d D U P D 1
H79A H 0.600476 0.441803 0.841763 0.099 Uiso 0.507(12) 1 calc R U P D 1
H79B H 0.616416 0.494552 0.817885 0.099 Uiso 0.507(12) 1 calc R U P D 1
C80 C 0.6075(4) 0.4311(6) 0.7713(6) 0.107(5) Uani 0.507(12) 1 d D U P D 1
H80A H 0.616839 0.454099 0.747085 0.128 Uiso 0.507(12) 1 calc R U P D 1
H80B H 0.635184 0.405452 0.775776 0.128 Uiso 0.507(12) 1 calc R U P D 1
C81 C 0.5554(6) 0.4055(6) 0.7643(7) 0.091(5) Uani 0.507(12) 1 d D U P D 1
H81A H 0.550578 0.395510 0.733671 0.110 Uiso 0.507(12) 1 calc R U P D 1
H81B H 0.551338 0.374808 0.782863 0.110 Uiso 0.507(12) 1 calc R U P D 1
C82 C 0.5188(5) 0.4472(6) 0.7771(6) 0.063(3) Uani 0.507(12) 1 d D U P D 1
H82A H 0.511577 0.469573 0.751955 0.076 Uiso 0.507(12) 1 calc R U P D 1
H82B H 0.486019 0.431917 0.786980 0.076 Uiso 0.507(12) 1 calc R U P D 1
O2X O 0.5419(6) 0.4740(8) 0.7975(7) 0.075(5) Uani 0.493(12) 1 d D U P D 2
C79X C 0.5973(6) 0.4686(6) 0.7964(7) 0.088(5) Uani 0.493(12) 1 d D U P D 2
H79C H 0.614325 0.489649 0.818889 0.106 Uiso 0.493(12) 1 calc R U P D 2
H79D H 0.611716 0.477059 0.767660 0.106 Uiso 0.493(12) 1 calc R U P D 2
C80X C 0.6009(4) 0.4071(5) 0.8070(5) 0.093(4) Uani 0.493(12) 1 d D U P D 2
H80C H 0.635636 0.392996 0.801620 0.112 Uiso 0.493(12) 1 calc R U P D 2
H80D H 0.589791 0.398859 0.836801 0.112 Uiso 0.493(12) 1 calc R U P D 2
C81X C 0.5618(6) 0.3897(6) 0.7730(8) 0.090(5) Uani 0.493(12) 1 d D U P D 2
H81C H 0.575156 0.393881 0.743206 0.108 Uiso 0.493(12) 1 calc R U P D 2
H81D H 0.550933 0.353651 0.777503 0.108 Uiso 0.493(12) 1 calc R U P D 2
C82X C 0.5193(6) 0.4269(6) 0.7827(8) 0.079(4) Uani 0.493(12) 1 d D U P D 2
H82C H 0.498725 0.433291 0.756304 0.094 Uiso 0.493(12) 1 calc R U P D 2
H82D H 0.496400 0.412667 0.805203 0.094 Uiso 0.493(12) 1 calc R U P D 2
O3 O 0.4790(6) 0.4571(6) 0.6213(8) 0.061(4) Uani 0.553(14) 1 d D U P E 1
C83 C 0.5068(4) 0.4710(4) 0.6599(4) 0.065(3) Uani 0.553(14) 1 d D U P E 1
H83A H 0.497166 0.449180 0.684834 0.078 Uiso 0.553(14) 1 calc R U P E 1
H83B H 0.502053 0.507636 0.667438 0.078 Uiso 0.553(14) 1 calc R U P E 1
C84 C 0.5612(4) 0.4598(6) 0.6442(4) 0.085(3) Uani 0.553(14) 1 d D U P E 1
H84A H 0.573804 0.488028 0.625484 0.103 Uiso 0.553(14) 1 calc R U P E 1
H84B H 0.584952 0.455937 0.668975 0.103 Uiso 0.553(14) 1 calc R U P E 1
C85 C 0.5579(5) 0.4146(7) 0.6211(5) 0.090(3) Uani 0.553(14) 1 d D U P E 1
H85A H 0.570395 0.385367 0.638744 0.108 Uiso 0.553(14) 1 calc R U P E 1
H85B H 0.578714 0.416623 0.594412 0.108 Uiso 0.553(14) 1 calc R U P E 1
C86 C 0.4996(6) 0.4074(6) 0.6098(7) 0.075(4) Uani 0.553(14) 1 d D U P E 1
H86A H 0.494687 0.399959 0.578702 0.090 Uiso 0.553(14) 1 calc R U P E 1
H86B H 0.483888 0.379592 0.627192 0.090 Uiso 0.553(14) 1 calc R U P E 1
O3X O 0.4781(9) 0.4570(9) 0.6216(11) 0.072(5) Uani 0.447(14) 1 d D U P E 2
C83X C 0.5228(8) 0.4732(6) 0.6444(7) 0.093(5) Uani 0.447(14) 1 d D U P E 2
H83C H 0.513844 0.490541 0.671849 0.112 Uiso 0.447(14) 1 calc R U P E 2
H83D H 0.544251 0.496489 0.626587 0.112 Uiso 0.447(14) 1 calc R U P E 2
C84X C 0.5496(8) 0.4221(8) 0.6524(6) 0.120(5) Uani 0.447(14) 1 d D U P E 2
H84C H 0.586834 0.427247 0.657384 0.144 Uiso 0.447(14) 1 calc R U P E 2
H84D H 0.534629 0.404363 0.677708 0.144 Uiso 0.447(14) 1 calc R U P E 2
C85X C 0.5410(5) 0.3935(5) 0.6140(5) 0.072(4) Uani 0.447(14) 1 d D U P E 2
H85C H 0.545989 0.356271 0.618894 0.086 Uiso 0.447(14) 1 calc R U P E 2
H85D H 0.564035 0.404982 0.590357 0.086 Uiso 0.447(14) 1 calc R U P E 2
C86X C 0.4847(6) 0.4061(7) 0.6039(7) 0.059(4) Uani 0.447(14) 1 d D U P E 2
H86C H 0.478235 0.405833 0.572377 0.071 Uiso 0.447(14) 1 calc R U P E 2
H86D H 0.461261 0.381258 0.618057 0.071 Uiso 0.447(14) 1 calc R U P E 2
O4 O 0.4071(7) 0.4793(7) 0.5546(4) 0.050(3) Uani 0.48(2) 1 d D U P E 1
C87 C 0.4495(6) 0.4882(7) 0.5259(4) 0.059(3) Uani 0.48(2) 1 d D U P E 1
H87A H 0.469090 0.456044 0.521193 0.071 Uiso 0.48(2) 1 calc R U P E 1
H87B H 0.473012 0.514355 0.538153 0.071 Uiso 0.48(2) 1 calc R U P E 1
C88 C 0.4267(7) 0.5069(6) 0.4842(4) 0.074(4) Uani 0.48(2) 1 d D U P E 1
H88A H 0.445891 0.493143 0.459066 0.088 Uiso 0.48(2) 1 calc R U P E 1
H88B H 0.426935 0.544890 0.482815 0.088 Uiso 0.48(2) 1 calc R U P E 1
C89 C 0.3724(6) 0.4866(10) 0.4848(4) 0.084(4) Uani 0.48(2) 1 d D U P E 1
H89A H 0.347757 0.514767 0.479022 0.100 Uiso 0.48(2) 1 calc R U P E 1
H89B H 0.367979 0.459931 0.462250 0.100 Uiso 0.48(2) 1 calc R U P E 1
C90 C 0.3631(7) 0.4643(8) 0.5284(4) 0.061(4) Uani 0.48(2) 1 d D U P E 1
H90A H 0.330895 0.478063 0.540970 0.073 Uiso 0.48(2) 1 calc R U P E 1
H90B H 0.360403 0.426409 0.526751 0.073 Uiso 0.48(2) 1 calc R U P E 1
O4X O 0.3975(7) 0.4663(8) 0.5518(4) 0.069(4) Uani 0.52(2) 1 d D U P E 2
C87X C 0.4322(7) 0.4836(8) 0.5191(5) 0.076(4) Uani 0.52(2) 1 d D U P E 2
H87C H 0.457792 0.456427 0.512698 0.091 Uiso 0.52(2) 1 calc R U P E 2
H87D H 0.450816 0.514543 0.529099 0.091 Uiso 0.52(2) 1 calc R U P E 2
C88X C 0.4026(8) 0.4956(6) 0.4800(4) 0.081(4) Uani 0.52(2) 1 d D U P E 2
H88C H 0.422708 0.489128 0.453333 0.097 Uiso 0.52(2) 1 calc R U P E 2
H88D H 0.390213 0.531567 0.480013 0.097 Uiso 0.52(2) 1 calc R U P E 2
C89X C 0.3587(6) 0.4575(7) 0.4850(4) 0.084(4) Uani 0.52(2) 1 d D U P E 2
H89C H 0.368810 0.423119 0.474256 0.101 Uiso 0.52(2) 1 calc R U P E 2
H89D H 0.327991 0.469177 0.468797 0.101 Uiso 0.52(2) 1 calc R U P E 2
C90X C 0.3478(7) 0.4559(8) 0.5335(4) 0.071(4) Uani 0.52(2) 1 d D U P E 2
H90C H 0.322455 0.482543 0.541861 0.086 Uiso 0.52(2) 1 calc R U P E 2
H90D H 0.334846 0.421784 0.542450 0.086 Uiso 0.52(2) 1 calc R U P E 2
C18A C 0.4569(8) 0.6592(7) 0.6947(14) 0.034(2) Uani 0.357(18) 1 d D U P A 2
C19A C 0.5013(7) 0.6882(6) 0.7005(7) 0.040(2) Uani 0.357(18) 1 d D U P A 2
H19A H 0.530260 0.672100 0.713321 0.048 Uiso 0.357(18) 1 calc R U P A 2
C20A C 0.5056(7) 0.7400(6) 0.6882(5) 0.040(2) Uani 0.357(18) 1 d D U P A 2
H20A H 0.537185 0.757895 0.691231 0.048 Uiso 0.357(18) 1 calc R U P A 2
C21A C 0.4635(8) 0.7638(6) 0.6720(5) 0.046(2) Uani 0.357(18) 1 d D U P A 2
H21A H 0.464964 0.799204 0.664594 0.055 Uiso 0.357(18) 1 calc R U P A 2
C22A C 0.4184(7) 0.7367(6) 0.6663(6) 0.046(2) Uani 0.357(18) 1 d D U P A 2
H22A H 0.388702 0.753427 0.655295 0.055 Uiso 0.357(18) 1 calc R U P A 2
C23A C 0.4166(8) 0.6847(7) 0.6767(9) 0.040(2) Uani 0.357(18) 1 d D U P A 2
H23A H 0.385933 0.666190 0.670951 0.048 Uiso 0.357(18) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 C8 2.575(8) . ?
Li1 C9 2.360(8) . ?
Li1 C10 2.408(9) . ?
Li1 C60 2.402(9) . ?
Li1 C72 2.481(8) . ?
Li1 O1 1.952(14) . ?
Li1 O1X 1.98(2) . ?
Li1 O2 1.875(17) . ?
Li1 O2X 2.069(17) . ?
Li2 C25 2.542(8) . ?
Li2 C43 2.508(8) . ?
Li2 C44 2.386(8) . ?
Li2 C45 2.366(8) . ?
Li2 C46 2.622(9) . ?
Li2 C73 2.469(8) . ?
Li2 O3 1.951(14) . ?
Li2 O3X 1.932(19) . ?
Li2 O4 1.887(14) . ?
Li2 O4X 2.041(16) . ?
C1 C2 1.447(6) . ?
C1 C70 1.442(11) . ?
C1 C70X 1.39(2) . ?
C1 C71 1.428(6) . ?
C2 C7 1.414(6) . ?
C2 C3 1.450(11) . ?
C2 C3X 1.41(3) . ?
C7 C8 1.410(5) . ?
C7 C6 1.442(18) . ?
C7 C6X 1.44(4) . ?
C8 C9 1.464(5) . ?
C8 C72 1.404(5) . ?
C9 C10 1.431(5) . ?
C9 C16 1.473(5) . ?
C10 C11 1.429(6) . ?
C10 C15 1.429(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(5) . ?
C16 C59 1.431(5) . ?
C17 C18 1.494(8) . ?
C17 C24 1.430(5) . ?
C17 C18A 1.502(12) . ?
C18 C19 1.393(8) . ?
C18 C23 1.367(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.469(5) . ?
C24 C51 1.417(5) . ?
C25 C26 1.394(11) . ?
C25 C26X 1.534(17) . ?
C25 C73 1.436(5) . ?
C26 C27 1.426(10) . ?
C26 C31 1.441(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.435(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.337(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.415(11) . ?
C31 C32 1.435(10) . ?
C32 C33 1.385(9) . ?
C32 C74 1.459(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.447(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.366(9) . ?
C36 C37 1.455(11) . ?
C36 C74 1.405(10) . ?
C37 C38 1.427(10) . ?
C37 C42 1.432(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.351(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.364(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.404(10) . ?
C42 C43 1.468(11) . ?
C74 C73 1.434(10) . ?
C26X C27X 1.425(13) . ?
C26X C31X 1.445(12) . ?
C27X H27X 0.9500 . ?
C27X C28X 1.390(13) . ?
C28X H28X 0.9500 . ?
C28X C29X 1.438(14) . ?
C29X H29X 0.9500 . ?
C29X C30X 1.354(15) . ?
C30X H30X 0.9500 . ?
C30X C31X 1.435(14) . ?
C31X C32X 1.441(13) . ?
C32X C33X 1.389(12) . ?
C32X C74X 1.462(13) . ?
C33X H33X 0.9500 . ?
C33X C34X 1.423(16) . ?
C34X H34X 0.9500 . ?
C34X C35X 1.398(15) . ?
C35X H35X 0.9500 . ?
C35X C36X 1.372(12) . ?
C36X C37X 1.466(13) . ?
C36X C74X 1.411(13) . ?
C37X C38X 1.410(13) . ?
C37X C42X 1.455(12) . ?
C38X H38X 0.9500 . ?
C38X C39X 1.355(15) . ?
C39X H39X 0.9500 . ?
C39X C40X 1.361(15) . ?
C40X H40X 0.9500 . ?
C40X C41X 1.375(13) . ?
C41X H41X 0.9500 . ?
C41X C42X 1.404(13) . ?
C42X C43 1.389(15) . ?
C74X C73 1.497(15) . ?
C43 C44 1.476(5) . ?
C43 C73 1.398(5) . ?
C44 C45 1.404(5) . ?
C44 C51 1.483(5) . ?
C45 C46 1.436(5) . ?
C45 C50 1.445(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.358(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.414(5) . ?
C52 C53 1.487(5) . ?
C52 C59 1.416(5) . ?
C53 C54 1.407(5) . ?
C53 C58 1.391(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.397(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.365(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.488(5) . ?
C60 C61 1.429(5) . ?
C60 C72 1.434(5) . ?
C61 C66 1.425(6) . ?
C61 C62 1.435(16) . ?
C61 C62X 1.36(4) . ?
C66 C67 1.471(6) . ?
C66 C65 1.457(13) . ?
C66 C65X 1.36(3) . ?
C67 C68 1.381(10) . ?
C67 C68X 1.53(2) . ?
C67 C71 1.419(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.345(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.429(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(10) . ?
C6 H6 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.385(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.375(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.343(11) . ?
C65 H65 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.417(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.365(10) . ?
C70 H70 0.9500 . ?
C3X H3X 0.9500 . ?
C3X C4X 1.332(16) . ?
C4X H4X 0.9500 . ?
C4X C5X 1.429(15) . ?
C5X H5X 0.9500 . ?
C5X C6X 1.351(16) . ?
C6X H6X 0.9500 . ?
C62X H62X 0.9500 . ?
C62X C63X 1.395(16) . ?
C63X H63X 0.9500 . ?
C63X C64X 1.383(16) . ?
C64X H64X 0.9500 . ?
C64X C65X 1.327(17) . ?
C65X H65X 0.9500 . ?
C68X H68X 0.9500 . ?
C68X C69X 1.417(17) . ?
C69X H69X 0.9500 . ?
C69X C70X 1.361(16) . ?
C70X H70X 0.9500 . ?
C71 C72 1.438(5) . ?
O1 C75 1.395(11) . ?
O1 C78 1.455(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.52(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.452(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.48(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O1X C75X 1.396(16) . ?
O1X C78X 1.457(16) . ?
C75X H75C 0.9900 . ?
C75X H75D 0.9900 . ?
C75X C76X 1.53(2) . ?
C76X H76C 0.9900 . ?
C76X H76D 0.9900 . ?
C76X C77X 1.448(19) . ?
C77X H77C 0.9900 . ?
C77X H77D 0.9900 . ?
C77X C78X 1.47(3) . ?
C78X H78C 0.9900 . ?
C78X H78D 0.9900 . ?
O2 C79 1.450(11) . ?
O2 C82 1.414(14) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.644(16) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.526(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.495(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O2X C79X 1.450(12) . ?
O2X C82X 1.432(15) . ?
C79X H79C 0.9900 . ?
C79X H79D 0.9900 . ?
C79X C80X 1.635(16) . ?
C80X H80C 0.9900 . ?
C80X H80D 0.9900 . ?
C80X C81X 1.531(15) . ?
C81X H81C 0.9900 . ?
C81X H81D 0.9900 . ?
C81X C82X 1.500(14) . ?
C82X H82C 0.9900 . ?
C82X H82D 0.9900 . ?
O3 C83 1.440(15) . ?
O3 C86 1.446(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.525(12) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.379(16) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.566(14) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O3X C83X 1.425(16) . ?
O3X C86X 1.442(13) . ?
C83X H83C 0.9900 . ?
C83X H83D 0.9900 . ?
C83X C84X 1.522(16) . ?
C84X H84C 0.9900 . ?
C84X H84D 0.9900 . ?
C84X C85X 1.419(17) . ?
C85X H85C 0.9900 . ?
C85X H85D 0.9900 . ?
C85X C86X 1.535(14) . ?
C86X H86C 0.9900 . ?
C86X H86D 0.9900 . ?
O4 C87 1.435(12) . ?
O4 C90 1.454(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.503(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.508(16) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.490(14) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O4X C87X 1.430(11) . ?
O4X C90X 1.440(12) . ?
C87X H87C 0.9900 . ?
C87X H87D 0.9900 . ?
C87X C88X 1.468(14) . ?
C88X H88C 0.9900 . ?
C88X H88D 0.9900 . ?
C88X C89X 1.521(16) . ?
C89X H89C 0.9900 . ?
C89X H89D 0.9900 . ?
C89X C90X 1.526(13) . ?
C90X H90C 0.9900 . ?
C90X H90D 0.9900 . ?
C18A C19A 1.391(13) . ?
C18A C23A 1.359(13) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.404(14) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.355(15) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.381(14) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.391(13) . ?
C23A H23A 0.9500 . ?

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
C9 Li1 C8 34.15(15) . . ?
C9 Li1 C10 34.92(17) . . ?
C9 Li1 C60 70.0(2) . . ?
C9 Li1 C72 59.7(2) . . ?
C10 Li1 C8 61.1(2) . . ?
C10 Li1 C72 92.0(3) . . ?
C60 Li1 C8 59.0(2) . . ?
C60 Li1 C10 104.3(3) . . ?
C60 Li1 C72 34.11(16) . . ?
C72 Li1 C8 32.17(15) . . ?
O1 Li1 C8 106.0(6) . . ?
O1 Li1 C9 136.3(6) . . ?
O1 Li1 C10 128.1(8) . . ?
O1 Li1 C60 109.5(9) . . ?
O1 Li1 C72 94.7(8) . . ?
O1X Li1 C8 100.2(12) . . ?
O1X Li1 C9 129.6(11) . . ?
O1X Li1 C10 122.2(13) . . ?
O1X Li1 C60 110.0(17) . . ?
O1X Li1 C72 91.6(15) . . ?
O1X Li1 O2X 104.5(13) . . ?
O2 Li1 C8 165.6(7) . . ?
O2 Li1 C9 132.5(8) . . ?
O2 Li1 C10 110.6(8) . . ?
O2 Li1 C60 116.0(7) . . ?
O2 Li1 C72 148.5(7) . . ?
O2 Li1 O1 88.4(8) . . ?
O2X Li1 C8 155.0(7) . . ?
O2X Li1 C9 121.8(8) . . ?
O2X Li1 C10 101.8(8) . . ?
O2X Li1 C60 114.1(6) . . ?
O2X Li1 C72 148.2(6) . . ?
C25 Li2 C46 125.8(3) . . ?
C43 Li2 C25 57.83(19) . . ?
C43 Li2 C46 71.4(2) . . ?
C44 Li2 C25 67.6(2) . . ?
C44 Li2 C43 34.99(15) . . ?
C44 Li2 C46 59.9(2) . . ?
C44 Li2 C73 60.1(2) . . ?
C45 Li2 C25 100.8(3) . . ?
C45 Li2 C43 62.2(2) . . ?
C45 Li2 C44 34.37(15) . . ?
C45 Li2 C46 32.95(16) . . ?
C45 Li2 C73 92.7(3) . . ?
C73 Li2 C25 33.27(15) . . ?
C73 Li2 C43 32.61(15) . . ?
C73 Li2 C46 103.4(3) . . ?
O3 Li2 C25 107.3(6) . . ?
O3 Li2 C43 154.7(7) . . ?
O3 Li2 C44 123.0(9) . . ?
O3 Li2 C45 105.6(9) . . ?
O3 Li2 C46 111.3(8) . . ?
O3 Li2 C73 140.1(6) . . ?
O3X Li2 C25 107.5(7) . . ?
O3X Li2 C43 154.6(9) . . ?
O3X Li2 C44 122.8(11) . . ?
O3X Li2 C45 105.2(13) . . ?
O3X Li2 C46 110.9(11) . . ?
O3X Li2 C73 140.3(8) . . ?
O3X Li2 O4X 98.8(11) . . ?
O4 Li2 C25 108.6(6) . . ?
O4 Li2 C43 108.2(7) . . ?
O4 Li2 C44 140.9(7) . . ?
O4 Li2 C45 136.4(6) . . ?
O4 Li2 C46 103.9(6) . . ?
O4 Li2 C73 94.6(7) . . ?
O4 Li2 O3 95.7(10) . . ?
O4X Li2 C25 117.9(6) . . ?
O4X Li2 C43 106.4(7) . . ?
O4X Li2 C44 135.3(7) . . ?
O4X Li2 C45 125.0(6) . . ?
O4X Li2 C46 92.3(6) . . ?
O4X Li2 C73 99.1(7) . . ?
C70 C1 C2 125.6(6) . . ?
C70X C1 C2 114.0(10) . . ?
C70X C1 C71 125.2(10) . . ?
C71 C1 C2 119.3(4) . . ?
C71 C1 C70 114.4(6) . . ?
C1 C2 C3 124.9(5) . . ?
C7 C2 C1 118.9(4) . . ?
C7 C2 C3 116.1(5) . . ?
C3X C2 C1 111.9(10) . . ?
C3X C2 C7 127.6(10) . . ?
C2 C7 C6 118.9(5) . . ?
C2 C7 C6X 112.2(12) . . ?
C8 C7 C2 121.7(4) . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 C6X 126.0(12) . . ?
C7 C8 Li1 136.5(3) . . ?
C7 C8 C9 126.4(3) . . ?
C9 C8 Li1 64.8(3) . . ?
C72 C8 Li1 70.2(3) . . ?
C72 C8 C7 119.1(3) . . ?
C72 C8 C9 114.5(3) . . ?
C8 C9 Li1 81.0(3) . . ?
C8 C9 C16 114.5(3) . . ?
C10 C9 Li1 74.4(3) . . ?
C10 C9 C8 122.4(3) . . ?
C10 C9 C16 120.6(3) . . ?
C16 C9 Li1 100.2(3) . . ?
C9 C10 Li1 70.7(3) . . ?
C11 C10 Li1 90.8(3) . . ?
C11 C10 C9 123.8(4) . . ?
C15 C10 Li1 107.1(4) . . ?
C15 C10 C9 122.1(3) . . ?
C15 C10 C11 114.0(4) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(5) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.2(5) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 H15 118.6 . . ?
C14 C15 C10 122.7(4) . . ?
C14 C15 H15 118.6 . . ?
C17 C16 C9 125.2(3) . . ?
C17 C16 C59 119.5(3) . . ?
C59 C16 C9 114.9(3) . . ?
C16 C17 C18 117.7(8) . . ?
C16 C17 C24 119.2(3) . . ?
C16 C17 C18A 120.5(16) . . ?
C24 C17 C18 122.4(8) . . ?
C24 C17 C18A 117.8(13) . . ?
C19 C18 C17 124.8(7) . . ?
C23 C18 C17 116.2(7) . . ?
C23 C18 C19 118.6(6) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(7) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(7) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 121.4(7) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C17 C24 C25 124.1(3) . . ?
C51 C24 C17 118.0(3) . . ?
C51 C24 C25 117.5(3) . . ?
C24 C25 Li2 99.2(3) . . ?
C24 C25 C26X 121.0(7) . . ?
C26 C25 Li2 103.8(9) . . ?
C26 C25 C24 128.9(6) . . ?
C26 C25 C73 113.5(6) . . ?
C26X C25 Li2 98.5(11) . . ?
C73 C25 Li2 70.6(3) . . ?
C73 C25 C24 117.0(3) . . ?
C73 C25 C26X 122.0(7) . . ?
C25 C26 C27 120.1(8) . . ?
C25 C26 C31 122.2(8) . . ?
C27 C26 C31 117.2(8) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 C26 123.7(8) . . ?
C28 C27 H27 118.1 . . ?
C27 C28 H28 121.8 . . ?
C27 C28 C29 116.5(8) . . ?
C29 C28 H28 121.8 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.1(8) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.3(8) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C26 118.2(8) . . ?
C30 C31 C32 120.8(7) . . ?
C32 C31 C26 120.9(7) . . ?
C31 C32 C74 118.7(7) . . ?
C33 C32 C31 122.5(8) . . ?
C33 C32 C74 118.7(8) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.7(8) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(7) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.3(8) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C37 121.4(7) . . ?
C35 C36 C74 119.4(8) . . ?
C74 C36 C37 119.1(7) . . ?
C38 C37 C36 123.7(8) . . ?
C38 C37 C42 117.7(8) . . ?
C42 C37 C36 118.4(7) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(9) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.7(8) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(9) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(9) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C43 118.0(8) . . ?
C41 C42 C37 118.0(8) . . ?
C41 C42 C43 123.9(8) . . ?
C36 C74 C32 120.8(7) . . ?
C36 C74 C73 124.6(7) . . ?
C73 C74 C32 114.4(7) . . ?
C27X C26X C25 124.0(11) . . ?
C27X C26X C31X 117.5(12) . . ?
C31X C26X C25 118.6(12) . . ?
C26X C27X H27X 118.7 . . ?
C28X C27X C26X 122.5(13) . . ?
C28X C27X H27X 118.7 . . ?
C27X C28X H28X 121.3 . . ?
C27X C28X C29X 117.5(13) . . ?
C29X C28X H28X 121.3 . . ?
C28X C29X H29X 118.5 . . ?
C30X C29X C28X 123.1(12) . . ?
C30X C29X H29X 118.5 . . ?
C29X C30X H30X 120.4 . . ?
C29X C30X C31X 119.2(11) . . ?
C31X C30X H30X 120.4 . . ?
C30X C31X C26X 120.0(11) . . ?
C30X C31X C32X 119.6(10) . . ?
C32X C31X C26X 120.0(11) . . ?
C31X C32X C74X 119.6(9) . . ?
C33X C32X C31X 122.7(11) . . ?
C33X C32X C74X 117.7(11) . . ?
C32X C33X H33X 120.4 . . ?
C32X C33X C34X 119.2(12) . . ?
C34X C33X H33X 120.4 . . ?
C33X C34X H34X 118.6 . . ?
C35X C34X C33X 122.7(11) . . ?
C35X C34X H34X 118.6 . . ?
C34X C35X H35X 121.0 . . ?
C36X C35X C34X 118.1(11) . . ?
C36X C35X H35X 121.0 . . ?
C35X C36X C37X 120.7(10) . . ?
C35X C36X C74X 121.3(11) . . ?
C74X C36X C37X 118.0(9) . . ?
C38X C37X C36X 124.2(10) . . ?
C38X C37X C42X 116.2(11) . . ?
C42X C37X C36X 119.5(10) . . ?
C37X C38X H38X 117.8 . . ?
C39X C38X C37X 124.4(11) . . ?
C39X C38X H38X 117.8 . . ?
C38X C39X H39X 121.0 . . ?
C38X C39X C40X 118.1(11) . . ?
C40X C39X H39X 121.0 . . ?
C39X C40X H40X 118.9 . . ?
C39X C40X C41X 122.2(13) . . ?
C41X C40X H40X 118.9 . . ?
C40X C41X H41X 119.5 . . ?
C40X C41X C42X 120.9(12) . . ?
C42X C41X H41X 119.5 . . ?
C41X C42X C37X 117.6(11) . . ?
C43 C42X C37X 124.0(11) . . ?
C43 C42X C41X 118.3(10) . . ?
C32X C74X C73 123.7(9) . . ?
C36X C74X C32X 120.1(11) . . ?
C36X C74X C73 116.1(10) . . ?
C42 C43 Li2 135.3(8) . . ?
C42 C43 C44 120.1(5) . . ?
C42X C43 Li2 125.3(10) . . ?
C42X C43 C44 130.9(7) . . ?
C42X C43 C73 113.3(7) . . ?
C44 C43 Li2 68.0(2) . . ?
C73 C43 Li2 72.2(3) . . ?
C73 C43 C42 123.9(5) . . ?
C73 C43 C44 115.7(3) . . ?
C43 C44 Li2 77.0(3) . . ?
C43 C44 C51 112.5(3) . . ?
C45 C44 Li2 72.0(3) . . ?
C45 C44 C43 122.0(3) . . ?
C45 C44 C51 122.4(3) . . ?
C51 C44 Li2 105.7(3) . . ?
C44 C45 Li2 73.6(3) . . ?
C44 C45 C46 124.0(3) . . ?
C44 C45 C50 122.9(3) . . ?
C46 C45 Li2 83.4(3) . . ?
C46 C45 C50 113.1(3) . . ?
C50 C45 Li2 112.8(3) . . ?
Li2 C46 H46 87.6 . . ?
C45 C46 Li2 63.7(3) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 Li2 118.9(3) . . ?
C47 C46 C45 122.8(3) . . ?
C47 C46 H46 118.6 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.7(4) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 121.1 . . ?
C47 C48 C49 117.8(4) . . ?
C49 C48 H48 121.1 . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 122.0(4) . . ?
C50 C49 H49 119.0 . . ?
C45 C50 H50 118.7 . . ?
C49 C50 C45 122.6(3) . . ?
C49 C50 H50 118.7 . . ?
C24 C51 C44 115.7(3) . . ?
C52 C51 C24 120.1(3) . . ?
C52 C51 C44 124.0(3) . . ?
C51 C52 C53 119.8(3) . . ?
C51 C52 C59 118.9(3) . . ?
C59 C52 C53 120.1(3) . . ?
C54 C53 C52 125.1(3) . . ?
C58 C53 C52 117.8(3) . . ?
C58 C53 C54 116.9(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.0(4) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 120.9 . . ?
C57 C56 C55 118.1(4) . . ?
C57 C56 H56 120.9 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.7(4) . . ?
C58 C57 H57 119.6 . . ?
C53 C58 H58 118.7 . . ?
C57 C58 C53 122.6(4) . . ?
C57 C58 H58 118.7 . . ?
C16 C59 C60 117.0(3) . . ?
C52 C59 C16 118.4(3) . . ?
C52 C59 C60 124.2(3) . . ?
C59 C60 Li1 95.9(3) . . ?
C61 C60 Li1 100.4(3) . . ?
C61 C60 C59 125.4(3) . . ?
C61 C60 C72 118.2(3) . . ?
C72 C60 Li1 75.9(3) . . ?
C72 C60 C59 116.3(3) . . ?
C60 C61 C62 119.7(6) . . ?
C66 C61 C60 120.6(4) . . ?
C66 C61 C62 119.6(6) . . ?
C62X C61 C60 130.2(13) . . ?
C62X C61 C66 109.0(12) . . ?
C61 C66 C67 119.3(4) . . ?
C61 C66 C65 115.2(6) . . ?
C65 C66 C67 125.1(6) . . ?
C65X C66 C61 127.7(10) . . ?
C65X C66 C67 112.4(10) . . ?
C66 C67 C68X 131.2(9) . . ?
C68 C67 C66 117.3(6) . . ?
C68 C67 C71 123.2(6) . . ?
C71 C67 C66 118.4(4) . . ?
C71 C67 C68X 109.5(9) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 124.1(7) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(7) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(9) . . ?
C6 C5 H5 120.4 . . ?
C7 C6 H6 118.9 . . ?
C5 C6 C7 122.2(10) . . ?
C5 C6 H6 118.9 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(10) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(9) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.1(9) . . ?
C65 C64 H64 120.0 . . ?
C66 C65 H65 118.2 . . ?
C64 C65 C66 123.6(10) . . ?
C64 C65 H65 118.2 . . ?
C67 C68 H68 121.8 . . ?
C67 C68 C69 116.4(8) . . ?
C69 C68 H68 121.8 . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.4(8) . . ?
C70 C69 H69 119.3 . . ?
C1 C70 H70 118.2 . . ?
C69 C70 C1 123.6(8) . . ?
C69 C70 H70 118.2 . . ?
C2 C3X H3X 123.1 . . ?
C4X C3X C2 113.9(18) . . ?
C4X C3X H3X 123.1 . . ?
C3X C4X H4X 119.5 . . ?
C3X C4X C5X 120.9(17) . . ?
C5X C4X H4X 119.5 . . ?
C4X C5X H5X 118.1 . . ?
C6X C5X C4X 124(2) . . ?
C6X C5X H5X 118.1 . . ?
C7 C6X H6X 121.1 . . ?
C5X C6X C7 118(3) . . ?
C5X C6X H6X 121.1 . . ?
C61 C62X H62X 116.8 . . ?
C61 C62X C63X 126(2) . . ?
C63X C62X H62X 116.8 . . ?
C62X C63X H63X 121.1 . . ?
C64X C63X C62X 117.9(19) . . ?
C64X C63X H63X 121.1 . . ?
C63X C64X H64X 119.6 . . ?
C65X C64X C63X 120.7(18) . . ?
C65X C64X H64X 119.6 . . ?
C66 C65X H65X 121.4 . . ?
C64X C65X C66 117.2(19) . . ?
C64X C65X H65X 121.4 . . ?
C67 C68X H68X 117.5 . . ?
C69X C68X C67 124.9(15) . . ?
C69X C68X H68X 117.5 . . ?
C68X C69X H69X 120.1 . . ?
C70X C69X C68X 119.7(17) . . ?
C70X C69X H69X 120.1 . . ?
C1 C70X H70X 121.6 . . ?
C69X C70X C1 116.9(18) . . ?
C69X C70X H70X 121.6 . . ?
C1 C71 C72 119.2(4) . . ?
C67 C71 C1 120.5(4) . . ?
C67 C71 C72 120.2(4) . . ?
C8 C72 Li1 77.6(3) . . ?
C8 C72 C60 119.8(3) . . ?
C8 C72 C71 120.3(3) . . ?
C60 C72 Li1 70.0(3) . . ?
C60 C72 C71 119.8(3) . . ?
C71 C72 Li1 120.7(3) . . ?
C25 C73 Li2 76.1(3) . . ?
C25 C73 C74X 114.0(6) . . ?
C74 C73 Li2 120.7(6) . . ?
C74 C73 C25 126.9(5) . . ?
C74X C73 Li2 109.7(8) . . ?
C43 C73 Li2 75.2(3) . . ?
C43 C73 C25 119.0(3) . . ?
C43 C73 C74 114.1(5) . . ?
C43 C73 C74X 126.1(7) . . ?
C75 O1 Li1 127.6(9) . . ?
C75 O1 C78 108.9(8) . . ?
C78 O1 Li1 123.0(10) . . ?
O1 C75 H75A 110.9 . . ?
O1 C75 H75B 110.9 . . ?
O1 C75 C76 104.4(13) . . ?
H75A C75 H75B 108.9 . . ?
C76 C75 H75A 110.9 . . ?
C76 C75 H75B 110.9 . . ?
C75 C76 H76A 110.1 . . ?
C75 C76 H76B 110.1 . . ?
H76A C76 H76B 108.4 . . ?
C77 C76 C75 107.9(10) . . ?
C77 C76 H76A 110.1 . . ?
C77 C76 H76B 110.1 . . ?
C76 C77 H77A 110.6 . . ?
C76 C77 H77B 110.6 . . ?
C76 C77 C78 105.6(10) . . ?
H77A C77 H77B 108.7 . . ?
C78 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
O1 C78 C77 106.2(11) . . ?
O1 C78 H78A 110.5 . . ?
O1 C78 H78B 110.5 . . ?
C77 C78 H78A 110.5 . . ?
C77 C78 H78B 110.5 . . ?
H78A C78 H78B 108.7 . . ?
C75X O1X Li1 130.8(19) . . ?
C75X O1X C78X 107.7(14) . . ?
C78X O1X Li1 120(2) . . ?
O1X C75X H75C 110.6 . . ?
O1X C75X H75D 110.6 . . ?
O1X C75X C76X 105.7(16) . . ?
H75C C75X H75D 108.7 . . ?
C76X C75X H75C 110.6 . . ?
C76X C75X H75D 110.6 . . ?
C75X C76X H76C 110.4 . . ?
C75X C76X H76D 110.4 . . ?
H76C C76X H76D 108.6 . . ?
C77X C76X C75X 106.7(15) . . ?
C77X C76X H76C 110.4 . . ?
C77X C76X H76D 110.4 . . ?
C76X C77X H77C 111.1 . . ?
C76X C77X H77D 111.1 . . ?
C76X C77X C78X 103.2(16) . . ?
H77C C77X H77D 109.1 . . ?
C78X C77X H77C 111.1 . . ?
C78X C77X H77D 111.1 . . ?
O1X C78X C77X 105(2) . . ?
O1X C78X H78C 110.7 . . ?
O1X C78X H78D 110.7 . . ?
C77X C78X H78C 110.7 . . ?
C77X C78X H78D 110.7 . . ?
H78C C78X H78D 108.8 . . ?
C79 O2 Li1 120.5(11) . . ?
C82 O2 Li1 121.7(11) . . ?
C82 O2 C79 110.2(9) . . ?
O2 C79 H79A 111.2 . . ?
O2 C79 H79B 111.2 . . ?
O2 C79 C80 103.0(10) . . ?
H79A C79 H79B 109.1 . . ?
C80 C79 H79A 111.2 . . ?
C80 C79 H79B 111.2 . . ?
C79 C80 H80A 111.9 . . ?
C79 C80 H80B 111.9 . . ?
H80A C80 H80B 109.6 . . ?
C81 C80 C79 99.4(11) . . ?
C81 C80 H80A 111.9 . . ?
C81 C80 H80B 111.9 . . ?
C80 C81 H81A 111.3 . . ?
C80 C81 H81B 111.3 . . ?
H81A C81 H81B 109.2 . . ?
C82 C81 C80 102.3(10) . . ?
C82 C81 H81A 111.3 . . ?
C82 C81 H81B 111.3 . . ?
O2 C82 C81 109.0(9) . . ?
O2 C82 H82A 109.9 . . ?
O2 C82 H82B 109.9 . . ?
C81 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
C79X O2X Li1 113.4(11) . . ?
C82X O2X Li1 137.8(12) . . ?
C82X O2X C79X 108.5(11) . . ?
O2X C79X H79C 112.1 . . ?
O2X C79X H79D 112.1 . . ?
O2X C79X C80X 98.5(12) . . ?
H79C C79X H79D 109.7 . . ?
C80X C79X H79C 112.1 . . ?
C80X C79X H79D 112.1 . . ?
C79X C80X H80C 112.4 . . ?
C79X C80X H80D 112.4 . . ?
H80C C80X H80D 110.0 . . ?
C81X C80X C79X 96.6(11) . . ?
C81X C80X H80C 112.4 . . ?
C81X C80X H80D 112.4 . . ?
C80X C81X H81C 111.9 . . ?
C80X C81X H81D 111.9 . . ?
H81C C81X H81D 109.6 . . ?
C82X C81X C80X 99.3(10) . . ?
C82X C81X H81C 111.9 . . ?
C82X C81X H81D 111.9 . . ?
O2X C82X C81X 108.3(10) . . ?
O2X C82X H82C 110.0 . . ?
O2X C82X H82D 110.0 . . ?
C81X C82X H82C 110.0 . . ?
C81X C82X H82D 110.0 . . ?
H82C C82X H82D 108.4 . . ?
C83 O3 Li2 117.2(12) . . ?
C83 O3 C86 103.9(11) . . ?
C86 O3 Li2 129.8(10) . . ?
O3 C83 H83A 112.0 . . ?
O3 C83 H83B 112.0 . . ?
O3 C83 C84 99.0(11) . . ?
H83A C83 H83B 109.7 . . ?
C84 C83 H83A 112.0 . . ?
C84 C83 H83B 112.0 . . ?
C83 C84 H84A 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.8 . . ?
C85 C84 C83 105.6(9) . . ?
C85 C84 H84A 110.6 . . ?
C85 C84 H84B 110.6 . . ?
C84 C85 H85A 110.5 . . ?
C84 C85 H85B 110.5 . . ?
C84 C85 C86 106.1(9) . . ?
H85A C85 H85B 108.7 . . ?
C86 C85 H85A 110.5 . . ?
C86 C85 H85B 110.5 . . ?
O3 C86 C85 101.4(10) . . ?
O3 C86 H86A 111.5 . . ?
O3 C86 H86B 111.5 . . ?
C85 C86 H86A 111.5 . . ?
C85 C86 H86B 111.5 . . ?
H86A C86 H86B 109.3 . . ?
C83X O3X Li2 134.4(13) . . ?
C83X O3X C86X 111.2(12) . . ?
C86X O3X Li2 113.8(13) . . ?
O3X C83X H83C 111.5 . . ?
O3X C83X H83D 111.5 . . ?
O3X C83X C84X 101.3(14) . . ?
H83C C83X H83D 109.3 . . ?
C84X C83X H83C 111.5 . . ?
C84X C83X H83D 111.5 . . ?
C83X C84X H84C 110.9 . . ?
C83X C84X H84D 110.9 . . ?
H84C C84X H84D 108.9 . . ?
C85X C84X C83X 104.5(12) . . ?
C85X C84X H84C 110.9 . . ?
C85X C84X H84D 110.9 . . ?
C84X C85X H85C 111.4 . . ?
C84X C85X H85D 111.4 . . ?
C84X C85X C86X 102.0(11) . . ?
H85C C85X H85D 109.2 . . ?
C86X C85X H85C 111.4 . . ?
C86X C85X H85D 111.4 . . ?
O3X C86X C85X 103.5(11) . . ?
O3X C86X H86C 111.1 . . ?
O3X C86X H86D 111.1 . . ?
C85X C86X H86C 111.1 . . ?
C85X C86X H86D 111.1 . . ?
H86C C86X H86D 109.0 . . ?
C87 O4 Li2 125.7(10) . . ?
C87 O4 C90 107.9(9) . . ?
C90 O4 Li2 126.4(10) . . ?
O4 C87 H87A 110.5 . . ?
O4 C87 H87B 110.5 . . ?
O4 C87 C88 106.1(10) . . ?
H87A C87 H87B 108.7 . . ?
C88 C87 H87A 110.5 . . ?
C88 C87 H87B 110.5 . . ?
C87 C88 H88A 110.9 . . ?
C87 C88 H88B 110.9 . . ?
C87 C88 C89 104.3(9) . . ?
H88A C88 H88B 108.9 . . ?
C89 C88 H88A 110.9 . . ?
C89 C88 H88B 110.9 . . ?
C88 C89 H89A 110.2 . . ?
C88 C89 H89B 110.2 . . ?
H89A C89 H89B 108.5 . . ?
C90 C89 C88 107.5(10) . . ?
C90 C89 H89A 110.2 . . ?
C90 C89 H89B 110.2 . . ?
O4 C90 C89 105.7(10) . . ?
O4 C90 H90A 110.6 . . ?
O4 C90 H90B 110.6 . . ?
C89 C90 H90A 110.6 . . ?
C89 C90 H90B 110.6 . . ?
H90A C90 H90B 108.7 . . ?
C87X O4X Li2 121.3(10) . . ?
C87X O4X C90X 110.3(10) . . ?
C90X O4X Li2 123.8(11) . . ?
O4X C87X H87C 110.0 . . ?
O4X C87X H87D 110.0 . . ?
O4X C87X C88X 108.6(11) . . ?
H87C C87X H87D 108.4 . . ?
C88X C87X H87C 110.0 . . ?
C88X C87X H87D 110.0 . . ?
C87X C88X H88C 111.8 . . ?
C87X C88X H88D 111.8 . . ?
C87X C88X C89X 99.9(10) . . ?
H88C C88X H88D 109.5 . . ?
C89X C88X H88C 111.8 . . ?
C89X C88X H88D 111.8 . . ?
C88X C89X H89C 110.8 . . ?
C88X C89X H89D 110.8 . . ?
C88X C89X C90X 104.9(10) . . ?
H89C C89X H89D 108.8 . . ?
C90X C89X H89C 110.8 . . ?
C90X C89X H89D 110.8 . . ?
O4X C90X C89X 102.4(10) . . ?
O4X C90X H90C 111.3 . . ?
O4X C90X H90D 111.3 . . ?
C89X C90X H90C 111.3 . . ?
C89X C90X H90D 111.3 . . ?
H90C C90X H90D 109.2 . . ?
C19A C18A C17 126.3(14) . . ?
C23A C18A C17 118.1(12) . . ?
C23A C18A C19A 115.3(11) . . ?
C18A C19A H19A 118.3 . . ?
C18A C19A C20A 123.5(12) . . ?
C20A C19A H19A 118.3 . . ?
C19A C20A H20A 120.8 . . ?
C21A C20A C19A 118.3(12) . . ?
C21A C20A H20A 120.8 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0(12) . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.2 . . ?
C21A C22A C23A 119.7(12) . . ?
C23A C22A H22A 120.2 . . ?
C18A C23A C22A 123.0(13) . . ?
C18A C23A H23A 118.5 . . ?
C22A C23A H23A 118.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.675 -0.803 -0.357 9161.9 932.0 '24 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2286324'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form
_vrf_FORMU01_4                   
;
RESPONSE: 
In each unit cell, 2 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the atom counts discrepancy.
;
_vrf_PLAT041_4                   
;
RESPONSE: 
In each unit cell, 2 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the discrepancy between the
calculated SumFormula and the reported SumFormula.
;
_vrf_PLAT068_4                   
;
RESPONSE: 
In each unit cell, 2 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. The reported F000
counts these solvent molecules while the calculated F000 does not,
which causes the discrepancy between these two.
;
_vrf_PLAT092_4                   
;
RESPONSE: 
Data collection was performed by synchrotron X-ray 
diffraction (wavelength 0.41328 A). 
;
_vrf_PLAT605_4                   
;
RESPONSE: 
Olex2's Solvent Mask subroutine was applied to remove 2 severely disordered 
THF molecules in the unit cell, thus leaving large voids.
;
_vrf_PLAT868_4                   
;
RESPONSE: 
In each unit cell, there are 2 severely disordered THF molecules
that can not be modeled by disorders. So Olex2's Solvent Mask 
subroutine was applied to remove them.
;

_vrf_ABSMU01_4                   
;
RESPONSE: 
Data collection was performed by synchrotron 
X-ray diffraction (wavelength 0.41328 A). 
;
_vrf_CELLZ01_4                   
;
RESPONSE: 
In each unit cell, 2 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the formula discrepancy
between the one calculated from atom_site data and the reported one.
;
# end Validation Reply Form 
#=====================================================================


_audit_creation_date             2023-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H74 Li2 O4, 2(C16 H32 Li O4), 0.5(C4 H8 O)'
_chemical_formula_sum            'C124 H142 Li4 O12.50'
_chemical_formula_weight         1860.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0001 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.3967(10)
_cell_length_b                   32.0271(18)
_cell_length_c                   18.3476(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.3510(10)
_cell_angle_gamma                90
_cell_volume                     10214.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.25
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.033
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1795 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.7840.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            113482
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         15.287
_diffrn_reflns_theta_min         0.991
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 
;
DECTRIS PILATUS3 X 1M(CdTe) pixel array detector
;
_diffrn_detector_area_resol_mean 30
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Huber 4-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_type              
"Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab"
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15649
_reflns_number_total             22121
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1607
_refine_ls_number_reflns         22121
_refine_ls_number_restraints     1282
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.143
_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)+(0.1015P)²+0.5329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O12-C120 \\sim O12X-C19Y
 with sigma of 0.02
 O12-C117 \\sim O12X-C22Y
 with sigma of 0.02
 C120-C117 \\sim C19Y-C22Y
 with sigma of 0.04
 O12-Li4 \\sim O12X-Li4
 with sigma of 0.02
 C119-C120 \\sim C20Y-C19Y
 with sigma of 0.02
 C119-C117 \\sim C20Y-C22Y
 with sigma of 0.04
 C119-C118 \\sim C20Y-C21Y
 with sigma of 0.02
 C120-Li4 \\sim C19Y-Li4
 with sigma of 0.04
 C117-C118 \\sim C22Y-C21Y
 with sigma of 0.02
 C120-C118 \\sim C19Y-C21Y
 with sigma of 0.04
 C117-Li4 \\sim C22Y-Li4
 with sigma of 0.04
 O12-C119 \\sim O12X-C20Y
 with sigma of 0.04
 O12-C118 \\sim O12X-C21Y
 with sigma of 0.04
 O10-C112 \\sim O10X-C14Y
 with sigma of 0.02
 C109-C112 \\sim C11Y-C14Y
 with sigma of 0.04
 C112-Li4 \\sim C14Y-Li4
 with sigma of 0.04
 O10-Li4 \\sim O10X-Li4
 with sigma of 0.02
 O10-C109 \\sim O10X-C11Y
 with sigma of 0.02
 C109-C110 \\sim C11Y-C12Y
 with sigma of 0.02
 C110-C111 \\sim C12Y-C13Y
 with sigma of 0.02
 C109-C111 \\sim C11Y-C13Y
 with sigma of 0.04
 C109-Li4 \\sim C11Y-Li4
 with sigma of 0.04
 C111-C112 \\sim C13Y-C14Y
 with sigma of 0.02
 C110-C112 \\sim C12Y-C14Y
 with sigma of 0.04
 O10-C110 \\sim O10X-C12Y
 with sigma of 0.04
 O10-C111 \\sim O10X-C13Y
 with sigma of 0.04
 O7-Li3 \\sim O7X-Li3
 with sigma of 0.02
 C97-C99 \\sim C97X-C99X
 with sigma of 0.04
 C97-C98 \\sim C97X-C98X
 with sigma of 0.02
 O7-C97 \\sim O7X-C97X
 with sigma of 0.02
 O7-C100 \\sim O7X-C100
 with sigma of 0.02
 C100-C99 \\sim C100-C99X
 with sigma of 0.02
 C97-C100 \\sim C97X-C100
 with sigma of 0.04
 C99-C98 \\sim C99X-C98X
 with sigma of 0.02
 C97-Li3 \\sim C97X-Li3
 with sigma of 0.04
 C100-C98 \\sim C100-C98X
 with sigma of 0.04
 O7-C98 \\sim O7X-C98X
 with sigma of 0.04
 C76-C74 \\sim C76X-C74X
 with sigma of 0.04
 O1-C76 \\sim O1X-C76X
 with sigma of 0.02
 O1-C73 \\sim O1X-C73X
 with sigma of 0.02
 O1-C74 \\sim O1X-C74X
 with sigma of 0.04
 O1-Li1 \\sim O1X-Li1
 with sigma of 0.02
 O1-C75 \\sim O1X-C75X
 with sigma of 0.04
 C75-C73 \\sim C75X-C73X
 with sigma of 0.04
 C76-C73 \\sim C76X-C73X
 with sigma of 0.04
 C73-Li1 \\sim C73X-Li1
 with sigma of 0.04
 C76-Li1 \\sim C76X-Li1
 with sigma of 0.04
 C76-C75 \\sim C76X-C75X
 with sigma of 0.02
 C75-C74 \\sim C75X-C74X
 with sigma of 0.02
 C73-C74 \\sim C73X-C74X
 with sigma of 0.02
 O4-C88 \\sim O4X-C88X
 with sigma of 0.02
 C85-C86 \\sim C85X-C86X
 with sigma of 0.02
 C88-C86 \\sim C88X-C86X
 with sigma of 0.04
 C85-Li2 \\sim C85X-Li2
 with sigma of 0.04
 C88-C87 \\sim C88X-C87X
 with sigma of 0.02
 O4-C85 \\sim O4X-C85X
 with sigma of 0.02
 C86-C87 \\sim C86X-C87X
 with sigma of 0.02
 C88-Li2 \\sim C88X-Li2
 with sigma of 0.04
 O4-C86 \\sim O4X-C86X
 with sigma of 0.04
 O4-C87 \\sim O4X-C87X
 with sigma of 0.04
 O4-Li2 \\sim O4X-Li2
 with sigma of 0.02
 C85-C88 \\sim C85X-C88X
 with sigma of 0.04
 C85-C87 \\sim C85X-C87X
 with sigma of 0.04
 O11-C116 \\sim O11X-C15Y
 with sigma of 0.02
 O11-C113 \\sim O11X-C18Y
 with sigma of 0.02
 O11-Li4 \\sim O11X-Li4
 with sigma of 0.02
 C116-C115 \\sim C15Y-C16Y
 with sigma of 0.02
 C113-C114 \\sim C18Y-C17Y
 with sigma of 0.02
 C114-C115 \\sim C17Y-C16Y
 with sigma of 0.02
 O11-C114 \\sim O11X-C17Y
 with sigma of 0.04
 O11-C115 \\sim O11X-C16Y
 with sigma of 0.04
 C116-C113 \\sim C15Y-C18Y
 with sigma of 0.04
 C116-C114 \\sim C15Y-C17Y
 with sigma of 0.04
 C116-Li4 \\sim C15Y-Li4
 with sigma of 0.04
 C113-C115 \\sim C18Y-C16Y
 with sigma of 0.04
 C113-Li4 \\sim C18Y-Li4
 with sigma of 0.04
 O3-C81 \\sim O3X-C81X
 with sigma of 0.02
 O3-C84 \\sim O3X-C84X
 with sigma of 0.02
 O3-Li2 \\sim O3X-Li2
 with sigma of 0.02
 C81-C82 \\sim C81X-C82X
 with sigma of 0.02
 C82-C83 \\sim C82X-C83X
 with sigma of 0.02
 C83-C84 \\sim C83X-C84X
 with sigma of 0.02
 O3-C82 \\sim O3X-C82X
 with sigma of 0.04
 O3-C83 \\sim O3X-C83X
 with sigma of 0.04
 C81-C83 \\sim C81X-C83X
 with sigma of 0.04
 C81-C84 \\sim C81X-C84X
 with sigma of 0.04
 C81-Li2 \\sim C81X-Li2
 with sigma of 0.04
 C82-C84 \\sim C82X-C84X
 with sigma of 0.04
 C84-Li2 \\sim C84X-Li2
 with sigma of 0.04
 O9-Li4 \\sim O9-Li4X
 with sigma of 0.02
 O11-Li4 \\sim O11-Li4X
 with sigma of 0.02
 O10-Li4 \\sim O10-Li4X
 with sigma of 0.02
 O12-Li4 \\sim O12-Li4X
 with sigma of 0.02
 Li4-O12X \\sim Li4X-O12X
 with sigma of 0.02
 Li4-O10X \\sim Li4X-O10X
 with sigma of 0.02
 Li4-O11X \\sim Li4X-O11X
 with sigma of 0.02
 O6-C93 \\sim O6X-C93X
 with sigma of 0.02
 O6-C96 \\sim O6X-C96X
 with sigma of 0.02
 O6-Li3 \\sim O6X-Li3
 with sigma of 0.02
 C93-C94 \\sim C93X-C94X
 with sigma of 0.02
 C96-C95 \\sim C96X-C95X
 with sigma of 0.02
 C94-C95 \\sim C94X-C95X
 with sigma of 0.02
 O6-C94 \\sim O6X-C94X
 with sigma of 0.04
 O6-C95 \\sim O6X-C95X
 with sigma of 0.04
 C93-C96 \\sim C93X-C96X
 with sigma of 0.04
 C93-C95 \\sim C93X-C95X
 with sigma of 0.04
 C93-Li3 \\sim C93X-Li3
 with sigma of 0.04
 C96-C94 \\sim C96X-C94X
 with sigma of 0.04
 C96-Li3 \\sim C96X-Li3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O12 \\sim C119 \\sim C120 \\sim C117 \\sim C118 \\sim O12X \\sim C19Y \\sim
C22Y \\sim C20Y \\sim C21Y: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O10 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim O10X \\sim C11Y \\sim
C12Y \\sim C13Y \\sim C14Y: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O7 \\sim C97 \\sim C100 \\sim C99 \\sim C98 \\sim O7X \\sim C97X \\sim C99X
\\sim C98X: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O1 \\sim C76 \\sim C75 \\sim C73 \\sim C74 \\sim O1X \\sim C76X \\sim C75X
\\sim C73X \\sim C74X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O4 \\sim C85 \\sim C88 \\sim C86 \\sim C87 \\sim O4X \\sim C85X \\sim C88X
\\sim C86X \\sim C87X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O11 \\sim C116 \\sim C113 \\sim C114 \\sim C115 \\sim O11X \\sim C15Y \\sim
C18Y \\sim C17Y \\sim C16Y: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O3 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C84X \\sim O3X \\sim C81X
\\sim C82X \\sim C83X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O6 \\sim C93 \\sim C96 \\sim C94 \\sim C95 \\sim O6X \\sim C93X \\sim C96X
\\sim C94X \\sim C95X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(Li4) = Uanis(Li4X)
4. Others
 Sof(O12X)=Sof(C19Y)=Sof(H19A)=Sof(H19B)=Sof(C22Y)=Sof(H22A)=Sof(H22B)=
 Sof(C20Y)=Sof(H20A)=Sof(H20B)=Sof(C21Y)=Sof(H21A)=Sof(H21B)=1-FVAR(1)
 Sof(O12)=Sof(C119)=Sof(H11G)=Sof(H11H)=Sof(C120)=Sof(H12A)=Sof(H12B)=
 Sof(C117)=Sof(H11O)=Sof(H11P)=Sof(C118)=Sof(H11Q)=Sof(H11R)=FVAR(1)
 Sof(O10X)=Sof(C11Y)=Sof(H11U)=Sof(H11V)=Sof(C12Y)=Sof(H12C)=Sof(H12D)=
 Sof(C13Y)=Sof(H13A)=Sof(H13B)=Sof(C14Y)=Sof(H14A)=Sof(H14B)=1-FVAR(2)
 Sof(O10)=Sof(C109)=Sof(H10I)=Sof(H10J)=Sof(C110)=Sof(H11C)=Sof(H11D)=
 Sof(C111)=Sof(H11M)=Sof(H11N)=Sof(C112)=Sof(H11S)=Sof(H11T)=FVAR(2)
 Sof(H10U)=Sof(H10V)=Sof(O7X)=Sof(C97X)=Sof(H97C)=Sof(H97D)=Sof(C99X)=
 Sof(H99C)=Sof(H99D)=Sof(C98X)=Sof(H98C)=Sof(H98D)=1-FVAR(3)
 Sof(O7)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H10S)=Sof(H10T)=Sof(C99)=Sof(H99A)=
 Sof(H99B)=Sof(C98)=Sof(H98A)=Sof(H98B)=FVAR(3)
 Sof(O1X)=Sof(C76X)=Sof(H76C)=Sof(H76D)=Sof(C75X)=Sof(H75C)=Sof(H75D)=
 Sof(C73X)=Sof(H73C)=Sof(H73D)=Sof(C74X)=Sof(H74C)=Sof(H74D)=1-FVAR(4)
 Sof(O1)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=FVAR(4)
 Sof(O4X)=Sof(C85X)=Sof(H85C)=Sof(H85D)=Sof(C88X)=Sof(H88C)=Sof(H88D)=
 Sof(C86X)=Sof(H86C)=Sof(H86D)=Sof(C87X)=Sof(H87C)=Sof(H87D)=1-FVAR(5)
 Sof(O4)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87A)=Sof(H87B)=FVAR(5)
 Sof(O11X)=Sof(C15Y)=Sof(H15A)=Sof(H15B)=Sof(C18Y)=Sof(H18A)=Sof(H18B)=
 Sof(C17Y)=Sof(H17A)=Sof(H17B)=Sof(C16Y)=Sof(H16A)=Sof(H16B)=1-FVAR(6)
 Sof(O11)=Sof(C116)=Sof(H11A)=Sof(H11B)=Sof(C113)=Sof(H11E)=Sof(H11F)=
 Sof(C114)=Sof(H11I)=Sof(H11J)=Sof(C115)=Sof(H11K)=Sof(H11L)=FVAR(6)
 Sof(C84X)=Sof(H84C)=Sof(H84D)=Sof(O3X)=Sof(C81X)=Sof(H81C)=Sof(H81D)=
 Sof(C82X)=Sof(H82C)=Sof(H82D)=Sof(C83X)=Sof(H83C)=Sof(H83D)=1-FVAR(7)
 Sof(O3)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=
 Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=FVAR(7)
 Sof(Li4X)=1-FVAR(8)
 Sof(Li4)=FVAR(8)
 Sof(O6X)=Sof(C93X)=Sof(H93C)=Sof(H93D)=Sof(C96X)=Sof(H96C)=Sof(H96D)=
 Sof(C94X)=Sof(H94C)=Sof(H94D)=Sof(C95X)=Sof(H95C)=Sof(H95D)=1-FVAR(9)
 Sof(O6)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C94)=
 Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=FVAR(9)
5.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C106(H10A,H10B), C107(H10C,H10D), C105(H10E,H10F), C80(H80A,
 H80B), C108(H10G,H10H), C82(H82A,H82B), C85(H85A,H85B), C77(H77A,H77B),
 C101(H10K,H10L), C83(H83A,H83B), C102(H10M,H10N), C79(H79A,H79B), C104(H10O,
 H10P), C92(H92A,H92B), C78(H78A,H78B), C88(H88A,H88B), C103(H10Q,H10R),
 C89(H89A,H89B), C97(H97A,H97B), C76(H76A,H76B), C91(H91A,H91B), C93(H93A,H93B),
  C100(H10S,H10T), C100(H10U,H10V), C116(H11A,H11B), C75(H75A,H75B), C96(H96A,
 H96B), C73(H73A,H73B), C109(H10I,H10J), C94(H94A,H94B), C84(H84A,H84B),
 C99(H99A,H99B), C110(H11C,H11D), C95(H95A,H95B), C90(H90A,H90B), C113(H11E,
 H11F), C86(H86A,H86B), C87(H87A,H87B), C119(H11G,H11H), C114(H11I,H11J),
 C120(H12A,H12B), C115(H11K,H11L), C74(H74A,H74B), C111(H11M,H11N), C117(H11O,
 H11P), C118(H11Q,H11R), C112(H11S,H11T), C98(H98A,H98B), C19Y(H19A,H19B),
 C22Y(H22A,H22B), C20Y(H20A,H20B), C21Y(H21A,H21B), C11Y(H11U,H11V), C12Y(H12C,
 H12D), C13Y(H13A,H13B), C14Y(H14A,H14B), C97X(H97C,H97D), C99X(H99C,H99D),
 C98X(H98C,H98D), C76X(H76C,H76D), C75X(H75C,H75D), C73X(H73C,H73D), C74X(H74C,
 H74D), C85X(H85C,H85D), C88X(H88C,H88D), C86X(H86C,H86D), C87X(H87C,H87D),
 C15Y(H15A,H15B), C18Y(H18A,H18B), C17Y(H17A,H17B), C16Y(H16A,H16B), C84X(H84C,
 H84D), C81X(H81C,H81D), C82X(H82C,H82D), C83X(H83C,H83D), C93X(H93C,H93D),
 C96X(H96C,H96D), C94X(H94C,H94D), C95X(H95C,H95D)
5.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C58(H58), C62(H62), C46(H46), C54(H54), C63(H63), C57(H57),
 C41(H41), C27(H27), C47(H47), C55(H55), C23(H23), C65(H65), C49(H49), C64(H64),
  C56(H56), C35(H35), C15(H15), C68(H68), C38(H38), C33(H33), C48(H48),
 C34(H34), C6(H6), C40(H40), C19(H19), C30(H30), C11(H11), C70(H70), C22(H22),
 C69(H69), C28(H28), C39(H39), C3(H3), C5(H5), C20(H20), C29(H29), C14(H14),
 C12(H12), C21(H21), C4(H4), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O9 O 0.67422(8) 0.65902(4) 0.20991(7) 0.0389(3) Uani 1 1 d D . . . .
O2 O 0.68613(8) 0.66557(4) 0.84974(7) 0.0399(3) Uani 1 1 d . . . . .
O4 O 0.6277(4) 0.89609(11) 0.5657(2) 0.0360(8) Uani 0.811(6) 1 d D U P A 1
O3 O 0.6896(2) 0.81404(12) 0.61783(18) 0.0324(7) Uani 0.732(5) 1 d D U P A 1
O5 O 0.55033(9) 0.95044(4) 0.19751(7) 0.0461(3) Uani 1 1 d . . . . .
O8 O 0.67951(9) 0.87364(4) 0.21405(8) 0.0491(4) Uani 1 1 d . . . . .
O1 O 0.6178(3) 0.58240(12) 0.8807(2) 0.0370(9) Uani 0.669(5) 1 d D U P B 1
O6 O 0.6198(16) 0.9104(7) 0.0638(7) 0.057(2) Uani 0.32(2) 1 d D U P C 1
O7 O 0.5157(2) 0.85977(13) 0.1769(2) 0.0445(8) Uani 0.657(6) 1 d D U P C 1
C51 C 0.49922(9) 0.78303(5) 0.72365(8) 0.0234(3) Uani 1 1 d . . . . .
O11 O 0.66255(19) 0.61633(9) 0.36096(16) 0.0505(7) Uani 0.743(5) 1 d D U P D 1
C53 C 0.43938(9) 0.77977(5) 0.84648(8) 0.0246(3) Uani 1 1 d . . . . .
C43 C 0.46926(9) 0.84966(5) 0.65985(8) 0.0251(3) Uani 1 1 d . . . . .
C50 C 0.62559(10) 0.82597(5) 0.80973(9) 0.0285(3) Uani 1 1 d . . . . .
H50 H 0.612440 0.798290 0.823060 0.034 Uiso 1 1 calc R U . . .
C45 C 0.57440(9) 0.84805(5) 0.75911(8) 0.0255(3) Uani 1 1 d . . . . .
C52 C 0.48327(9) 0.76009(4) 0.78774(8) 0.0232(3) Uani 1 1 d . . . . .
C58 C 0.37372(9) 0.75849(5) 0.86848(9) 0.0272(3) Uani 1 1 d . . . . .
H58 H 0.363464 0.731358 0.849528 0.033 Uiso 1 1 calc R U . . .
C59 C 0.49556(9) 0.71598(5) 0.78821(9) 0.0246(3) Uani 1 1 d . . . . .
C61 C 0.51588(9) 0.70287(5) 0.92707(9) 0.0257(3) Uani 1 1 d . . . . .
C62 C 0.56224(9) 0.73881(5) 0.94191(9) 0.0270(3) Uani 1 1 d . . . . .
H62 H 0.574282 0.756654 0.902623 0.032 Uiso 1 1 calc R U . . .
C73 C 0.47200(9) 0.82915(5) 0.59180(8) 0.0262(3) Uani 1 1 d . . . . .
C17 C 0.48685(9) 0.71767(5) 0.65472(9) 0.0256(3) Uani 1 1 d . . . . .
C24 C 0.49734(9) 0.76186(5) 0.65523(8) 0.0251(3) Uani 1 1 d . . . . .
C44 C 0.51157(9) 0.82885(5) 0.72150(8) 0.0243(3) Uani 1 1 d . . . . .
C16 C 0.50063(9) 0.69492(5) 0.72033(9) 0.0255(3) Uani 1 1 d . . . . .
C25 C 0.50033(9) 0.78738(5) 0.58837(9) 0.0263(3) Uani 1 1 d . . . . .
C46 C 0.59783(10) 0.89062(5) 0.74716(9) 0.0293(3) Uani 1 1 d . . . . .
H46 H 0.565031 0.908300 0.718260 0.035 Uiso 1 1 calc R U . . .
C74 C 0.44897(9) 0.85130(5) 0.52574(9) 0.0285(3) Uani 1 1 d . . . . .
C36 C 0.40894(10) 0.89008(5) 0.53005(9) 0.0302(4) Uani 1 1 d . . . . .
C60 C 0.49377(9) 0.68980(5) 0.85454(9) 0.0258(3) Uani 1 1 d . . . . .
C26 C 0.52988(10) 0.77357(5) 0.52059(9) 0.0296(3) Uani 1 1 d . . . . .
C54 C 0.45243(10) 0.81945(5) 0.87692(9) 0.0284(3) Uani 1 1 d . . . . .
H54 H 0.496848 0.834716 0.864483 0.034 Uiso 1 1 calc R U . . .
C72 C 0.46072(9) 0.64894(5) 0.84588(9) 0.0274(3) Uani 1 1 d . . . . .
C42 C 0.42665(9) 0.88722(5) 0.66509(9) 0.0274(3) Uani 1 1 d . . . . .
C63 C 0.59006(10) 0.74857(5) 1.01070(9) 0.0308(4) Uani 1 1 d . . . . .
H63 H 0.620632 0.772887 1.018259 0.037 Uiso 1 1 calc R U . . .
C66 C 0.49561(10) 0.67847(5) 0.98871(9) 0.0289(3) Uani 1 1 d . . . . .
C37 C 0.39402(10) 0.90738(5) 0.60099(10) 0.0309(4) Uani 1 1 d . . . . .
C9 C 0.51099(10) 0.64897(5) 0.72376(9) 0.0286(3) Uani 1 1 d . . . . .
C71 C 0.42904(9) 0.62762(5) 0.90661(9) 0.0291(3) Uani 1 1 d . . . . .
C32 C 0.46878(10) 0.83482(6) 0.45686(9) 0.0320(4) Uani 1 1 d . . . . .
C57 C 0.32343(10) 0.77555(6) 0.91673(9) 0.0335(4) Uani 1 1 d . . . . .
H57 H 0.279688 0.760127 0.930480 0.040 Uiso 1 1 calc R U . . .
C67 C 0.44434(10) 0.64280(5) 0.97874(10) 0.0308(4) Uani 1 1 d . . . . .
C18 C 0.44396(10) 0.69667(5) 0.59265(9) 0.0297(3) Uani 1 1 d . . . . .
C41 C 0.41316(10) 0.90570(5) 0.73421(10) 0.0319(4) Uani 1 1 d . . . . .
H41 H 0.435043 0.893233 0.777223 0.038 Uiso 1 1 calc R U . . .
C31 C 0.51793(10) 0.79823(6) 0.45599(9) 0.0326(4) Uani 1 1 d . . . . .
C27 C 0.57719(10) 0.73763(6) 0.51478(10) 0.0338(4) Uani 1 1 d . . . . .
H27 H 0.583251 0.719498 0.555591 0.041 Uiso 1 1 calc R U . . .
C10 C 0.57433(10) 0.62812(5) 0.69355(10) 0.0333(4) Uani 1 1 d . . . . .
C47 C 0.66624(11) 0.90666(5) 0.77618(10) 0.0358(4) Uani 1 1 d . . . . .
H47 H 0.680358 0.934365 0.763956 0.043 Uiso 1 1 calc R U . . .
C1 C 0.38398(10) 0.59052(5) 0.89494(10) 0.0332(4) Uani 1 1 d . . . . .
C55 C 0.40140(11) 0.83693(5) 0.92512(9) 0.0343(4) Uani 1 1 d . . . . .
H55 H 0.411119 0.864028 0.944436 0.041 Uiso 1 1 calc R U . . .
C23 C 0.37425(11) 0.71497(5) 0.56856(10) 0.0346(4) Uani 1 1 d . . . . .
H23 H 0.362385 0.742404 0.584240 0.041 Uiso 1 1 calc R U . . .
C8 C 0.46176(10) 0.62909(5) 0.77712(9) 0.0288(3) Uani 1 1 d . . . . .
C65 C 0.52736(11) 0.68884(5) 1.05814(10) 0.0358(4) Uani 1 1 d . . . . .
H65 H 0.516213 0.671538 1.098415 0.043 Uiso 1 1 calc R U . . .
C2 C 0.37282(10) 0.57466(5) 0.82143(11) 0.0352(4) Uani 1 1 d . . . . .
C49 C 0.69196(11) 0.84280(6) 0.83945(10) 0.0359(4) Uani 1 1 d . . . . .
H49 H 0.723187 0.826513 0.872245 0.043 Uiso 1 1 calc R U . . .
C7 C 0.41439(10) 0.59325(5) 0.76395(10) 0.0326(4) Uani 1 1 d . . . . .
C64 C 0.57381(11) 0.72303(6) 1.06985(10) 0.0363(4) Uani 1 1 d . . . . .
H64 H 0.594545 0.729215 1.117332 0.044 Uiso 1 1 calc R U . . .
C56 C 0.33676(11) 0.81520(6) 0.94510(10) 0.0369(4) Uani 1 1 d . . . . .
H56 H 0.302040 0.827246 0.977760 0.044 Uiso 1 1 calc R U . . .
C35 C 0.38618(10) 0.91004(6) 0.46398(10) 0.0357(4) Uani 1 1 d . . . . .
H35 H 0.359855 0.936002 0.465342 0.043 Uiso 1 1 calc R U . . .
C81 C 0.6999(5) 0.7775(2) 0.6631(6) 0.0345(11) Uani 0.732(5) 1 d D U P A 1
H81A H 0.651164 0.761608 0.664740 0.041 Uiso 0.732(5) 1 calc R U P A 1
H81B H 0.716324 0.785559 0.713398 0.041 Uiso 0.732(5) 1 calc R U P A 1
C15 C 0.63083(11) 0.64889(6) 0.65208(10) 0.0369(4) Uani 1 1 d . . . . .
H15 H 0.623988 0.677715 0.641453 0.044 Uiso 1 1 calc R U . . .
C68 C 0.41147(11) 0.62212(5) 1.03719(10) 0.0362(4) Uani 1 1 d . . . . .
H68 H 0.420223 0.632348 1.085421 0.043 Uiso 1 1 calc R U . . .
C106 C 0.79193(11) 0.69536(6) 0.20642(10) 0.0356(4) Uani 1 1 d . . . . .
H10A H 0.830243 0.676162 0.229599 0.043 Uiso 1 1 calc R U . . .
H10B H 0.813068 0.724066 0.206744 0.043 Uiso 1 1 calc R U . . .
C107 C 0.76824(11) 0.68128(6) 0.12931(10) 0.0358(4) Uani 1 1 d . . . . .
H10C H 0.743776 0.704285 0.100758 0.043 Uiso 1 1 calc R U . . .
H10D H 0.812826 0.670571 0.103163 0.043 Uiso 1 1 calc R U . . .
C38 C 0.34955(11) 0.94358(5) 0.60966(11) 0.0381(4) Uani 1 1 d . . . . .
H38 H 0.327489 0.956918 0.567541 0.046 Uiso 1 1 calc R U . . .
C33 C 0.44215(11) 0.85564(6) 0.39329(10) 0.0377(4) Uani 1 1 d . . . . .
H33 H 0.452221 0.844217 0.346861 0.045 Uiso 1 1 calc R U . . .
C48 C 0.71514(12) 0.88360(6) 0.82267(11) 0.0412(4) Uani 1 1 d . . . . .
H48 H 0.762063 0.894939 0.842193 0.049 Uiso 1 1 calc R U . . .
C34 C 0.40152(11) 0.89249(6) 0.39763(10) 0.0395(4) Uani 1 1 d . . . . .
H34 H 0.383798 0.906003 0.354023 0.047 Uiso 1 1 calc R U . . .
C6 C 0.40423(11) 0.57614(5) 0.69265(11) 0.0380(4) Uani 1 1 d . . . . .
H6 H 0.433217 0.587172 0.654331 0.046 Uiso 1 1 calc R U . . .
C40 C 0.36944(12) 0.94095(6) 0.73989(11) 0.0397(4) Uani 1 1 d . . . . .
H40 H 0.360961 0.952469 0.786595 0.048 Uiso 1 1 calc R U . . .
C19 C 0.46126(12) 0.65743(5) 0.56405(10) 0.0382(4) Uani 1 1 d . . . . .
H19 H 0.509327 0.644721 0.576661 0.046 Uiso 1 1 calc R U . . .
C30 C 0.55796(12) 0.78762(7) 0.39296(10) 0.0415(4) Uani 1 1 d . . . . .
H30 H 0.551300 0.804537 0.350644 0.050 Uiso 1 1 calc R U . . .
C11 C 0.58993(12) 0.58433(6) 0.70474(11) 0.0428(5) Uani 1 1 d . . . . .
H11 H 0.554461 0.567973 0.730502 0.051 Uiso 1 1 calc R U . . .
C105 C 0.71622(11) 0.69345(6) 0.24345(10) 0.0382(4) Uani 1 1 d . . . . .
H10E H 0.724729 0.688592 0.296460 0.046 Uiso 1 1 calc R U . . .
H10F H 0.687439 0.719887 0.236206 0.046 Uiso 1 1 calc R U . . .
C70 C 0.35341(11) 0.57088(5) 0.95594(11) 0.0382(4) Uani 1 1 d . . . . .
H70 H 0.323472 0.546259 0.949297 0.046 Uiso 1 1 calc R U . . .
C80 C 0.70601(12) 0.70123(6) 0.80687(11) 0.0416(4) Uani 1 1 d . . . . .
H80A H 0.664050 0.722133 0.805825 0.050 Uiso 1 1 calc R U . . .
H80B H 0.716003 0.692858 0.756186 0.050 Uiso 1 1 calc R U . . .
C108 C 0.71144(11) 0.64697(6) 0.14377(10) 0.0385(4) Uani 1 1 d . . . . .
H10G H 0.673169 0.644373 0.102572 0.046 Uiso 1 1 calc R U . . .
H10H H 0.738236 0.619892 0.150569 0.046 Uiso 1 1 calc R U . . .
O10 O 0.5688(4) 0.5748(2) 0.2212(5) 0.0766(16) Uani 0.547(9) 1 d D U P D 1
O12 O 0.52086(13) 0.66566(9) 0.30087(13) 0.0443(6) Uani 0.630(3) 1 d D U P D 1
C22 C 0.32229(12) 0.69411(6) 0.52255(11) 0.0444(5) Uani 1 1 d . . . . .
H22 H 0.275003 0.707037 0.507851 0.053 Uiso 1 1 calc R U . . .
C69 C 0.36622(12) 0.58681(6) 1.02527(11) 0.0407(4) Uani 1 1 d . . . . .
H69 H 0.343774 0.573454 1.065444 0.049 Uiso 1 1 calc R U . . .
C28 C 0.61441(12) 0.72818(7) 0.45243(11) 0.0423(4) Uani 1 1 d . . . . .
H28 H 0.646171 0.704091 0.450952 0.051 Uiso 1 1 calc R U . . .
C39 C 0.33701(12) 0.96025(6) 0.67715(12) 0.0443(5) Uani 1 1 d . . . . .
H39 H 0.306561 0.984686 0.681347 0.053 Uiso 1 1 calc R U . . .
C3 C 0.32208(12) 0.54141(6) 0.80408(12) 0.0451(5) Uani 1 1 d . . . . .
H3 H 0.294072 0.529000 0.841819 0.054 Uiso 1 1 calc R U . . .
C82 C 0.7617(4) 0.75130(16) 0.6285(3) 0.0362(10) Uani 0.732(5) 1 d D U P A 1
H82A H 0.738740 0.730414 0.594299 0.043 Uiso 0.732(5) 1 calc R U P A 1
H82B H 0.794230 0.736762 0.666070 0.043 Uiso 0.732(5) 1 calc R U P A 1
C85 C 0.6435(7) 0.89137(14) 0.4895(3) 0.0473(9) Uani 0.811(6) 1 d D U P A 1
H85A H 0.621125 0.865079 0.469787 0.057 Uiso 0.811(6) 1 calc R U P A 1
H85B H 0.699570 0.891314 0.482366 0.057 Uiso 0.811(6) 1 calc R U P A 1
C5 C 0.35367(12) 0.54416(6) 0.67789(12) 0.0459(5) Uani 1 1 d . . . . .
H5 H 0.346795 0.533942 0.629456 0.055 Uiso 1 1 calc R U . . .
C20 C 0.40882(14) 0.63677(6) 0.51732(11) 0.0496(5) Uani 1 1 d . . . . .
H20 H 0.421580 0.610092 0.498667 0.060 Uiso 1 1 calc R U . . .
C77 C 0.71917(12) 0.67018(7) 0.92339(11) 0.0466(5) Uani 1 1 d . . . . .
H77A H 0.753377 0.646332 0.936010 0.056 Uiso 1 1 calc R U . . .
H77B H 0.678049 0.671421 0.959064 0.056 Uiso 1 1 calc R U . . .
C29 C 0.60580(13) 0.75390(7) 0.39091(11) 0.0490(5) Uani 1 1 d . . . . .
H29 H 0.632949 0.747953 0.348246 0.059 Uiso 1 1 calc R U . . .
C14 C 0.69458(13) 0.62898(7) 0.62695(12) 0.0486(5) Uani 1 1 d . . . . .
H14 H 0.730043 0.644443 0.599640 0.058 Uiso 1 1 calc R U . . .
C12 C 0.65509(14) 0.56538(7) 0.67905(13) 0.0535(6) Uani 1 1 d . . . . .
H12 H 0.663077 0.536507 0.688484 0.064 Uiso 1 1 calc R U . . .
C101 C 0.69004(13) 0.86859(7) 0.29205(12) 0.0480(5) Uani 1 1 d . . . . .
H10K H 0.640650 0.861264 0.313761 0.058 Uiso 1 1 calc R U . . .
H10L H 0.709467 0.894801 0.314702 0.058 Uiso 1 1 calc R U . . .
C83 C 0.8079(3) 0.78389(13) 0.5882(3) 0.0376(9) Uani 0.732(5) 1 d D U P A 1
H83A H 0.845261 0.798442 0.621487 0.045 Uiso 0.732(5) 1 calc R U P A 1
H83B H 0.835523 0.771282 0.547475 0.045 Uiso 0.732(5) 1 calc R U P A 1
C21 C 0.33917(14) 0.65431(6) 0.49783(12) 0.0516(6) Uani 1 1 d . . . . .
H21 H 0.302846 0.639417 0.467764 0.062 Uiso 1 1 calc R U . . .
C102 C 0.74798(13) 0.83374(7) 0.30440(13) 0.0536(6) Uani 1 1 d . . . . .
H10M H 0.797003 0.844705 0.326012 0.064 Uiso 1 1 calc R U . . .
H10N H 0.727873 0.812173 0.337248 0.064 Uiso 1 1 calc R U . . .
C4 C 0.31202(13) 0.52645(6) 0.73394(13) 0.0502(5) Uani 1 1 d . . . . .
H4 H 0.277035 0.504250 0.723608 0.060 Uiso 1 1 calc R U . . .
C79 C 0.77787(13) 0.71871(7) 0.84436(12) 0.0513(5) Uani 1 1 d . . . . .
H79A H 0.783112 0.748980 0.834859 0.062 Uiso 1 1 calc R U . . .
H79B H 0.824460 0.704093 0.828482 0.062 Uiso 1 1 calc R U . . .
C104 C 0.74091(13) 0.85236(7) 0.17988(13) 0.0531(5) Uani 1 1 d . . . . .
H10O H 0.786165 0.870851 0.176024 0.064 Uiso 1 1 calc R U . . .
H10P H 0.724376 0.842680 0.130442 0.064 Uiso 1 1 calc R U . . .
C92 C 0.53730(16) 0.95406(6) 0.27447(12) 0.0557(6) Uani 1 1 d . . . . .
H92A H 0.585034 0.962976 0.301323 0.067 Uiso 1 1 calc R U . . .
H92B H 0.520953 0.926870 0.294299 0.067 Uiso 1 1 calc R U . . .
C13 C 0.70874(15) 0.58672(8) 0.64038(14) 0.0599(6) Uani 1 1 d . . . . .
H13 H 0.753376 0.573293 0.623596 0.072 Uiso 1 1 calc R U . . .
C78 C 0.76411(13) 0.71028(9) 0.92409(12) 0.0578(6) Uani 1 1 d . . . . .
H78A H 0.813435 0.707135 0.952410 0.069 Uiso 1 1 calc R U . . .
H78B H 0.734286 0.733230 0.945489 0.069 Uiso 1 1 calc R U . . .
C88 C 0.5991(2) 0.93795(10) 0.57615(18) 0.0454(8) Uani 0.811(6) 1 d D U P A 1
H88A H 0.629522 0.952270 0.615468 0.054 Uiso 0.811(6) 1 calc R U P A 1
H88B H 0.544555 0.937170 0.589628 0.054 Uiso 0.811(6) 1 calc R U P A 1
C103 C 0.75938(15) 0.81598(7) 0.22919(15) 0.0601(6) Uani 1 1 d . . . . .
H10Q H 0.813040 0.806473 0.224104 0.072 Uiso 1 1 calc R U . . .
H10R H 0.724007 0.792319 0.218727 0.072 Uiso 1 1 calc R U . . .
C89 C 0.49972(16) 0.97866(7) 0.15795(14) 0.0611(7) Uani 1 1 d . . . . .
H89A H 0.480136 0.965837 0.111737 0.073 Uiso 1 1 calc R U . . .
H89B H 0.526768 1.004925 0.146616 0.073 Uiso 1 1 calc R U . . .
C97 C 0.5279(2) 0.81580(13) 0.1658(2) 0.0406(9) Uani 0.657(6) 1 d D U P C 1
H97A H 0.537498 0.801451 0.213116 0.049 Uiso 0.657(6) 1 calc R U P C 1
H97B H 0.572591 0.811147 0.135112 0.049 Uiso 0.657(6) 1 calc R U P C 1
C76 C 0.6870(2) 0.55882(13) 0.8664(2) 0.0409(9) Uani 0.669(5) 1 d D U P B 1
H76A H 0.732831 0.577202 0.868916 0.049 Uiso 0.669(5) 1 calc R U P B 1
H76B H 0.682951 0.545685 0.817571 0.049 Uiso 0.669(5) 1 calc R U P B 1
C91 C 0.47514(18) 0.98614(7) 0.28226(16) 0.0704(8) Uani 1 1 d . . . . .
H91A H 0.497263 1.013806 0.294941 0.084 Uiso 1 1 calc R U . . .
H91B H 0.439228 0.977814 0.320139 0.084 Uiso 1 1 calc R U . . .
C93 C 0.5941(13) 0.8946(6) -0.0062(9) 0.064(2) Uani 0.32(2) 1 d D U P C 1
H93A H 0.546231 0.878206 -0.002067 0.077 Uiso 0.32(2) 1 calc R U P C 1
H93B H 0.633866 0.876544 -0.026793 0.077 Uiso 0.32(2) 1 calc R U P C 1
C100 C 0.43396(14) 0.86923(7) 0.16600(17) 0.0642(7) Uani 1 1 d D U . . .
H10S H 0.423307 0.883093 0.118432 0.077 Uiso 0.657(6) 1 calc R U P C 1
H10T H 0.415861 0.887418 0.205412 0.077 Uiso 0.657(6) 1 calc R U P C 1
H10U H 0.411075 0.892604 0.137252 0.077 Uiso 0.343(6) 1 calc R U P C 2
H10V H 0.432480 0.876315 0.218446 0.077 Uiso 0.343(6) 1 calc R U P C 2
C116 C 0.7342(2) 0.59594(13) 0.3465(2) 0.0504(8) Uani 0.743(5) 1 d D U P D 1
H11A H 0.774914 0.616875 0.338577 0.061 Uiso 0.743(5) 1 calc R U P D 1
H11B H 0.728331 0.578225 0.302359 0.061 Uiso 0.743(5) 1 calc R U P D 1
C75 C 0.6926(3) 0.52597(12) 0.9255(2) 0.0432(9) Uani 0.669(5) 1 d D U P B 1
H75A H 0.746493 0.517106 0.935440 0.052 Uiso 0.669(5) 1 calc R U P B 1
H75B H 0.660908 0.501205 0.912263 0.052 Uiso 0.669(5) 1 calc R U P B 1
C96 C 0.6698(12) 0.9447(6) 0.0483(8) 0.064(2) Uani 0.32(2) 1 d D U P C 1
H96A H 0.724330 0.936046 0.054458 0.077 Uiso 0.32(2) 1 calc R U P C 1
H96B H 0.660794 0.968350 0.081630 0.077 Uiso 0.32(2) 1 calc R U P C 1
C121 C 0.5957(2) 0.57393(12) 0.9554(2) 0.0403(8) Uani 0.669(5) 1 d D U P B 1
H73A H 0.547153 0.557806 0.955200 0.048 Uiso 0.669(5) 1 calc R U P B 1
H73B H 0.588343 0.600381 0.982132 0.048 Uiso 0.669(5) 1 calc R U P B 1
C109 C 0.5782(13) 0.5625(7) 0.1477(8) 0.0720(18) Uani 0.547(9) 1 d D U P D 1
H10I H 0.631980 0.553741 0.140674 0.086 Uiso 0.547(9) 1 calc R U P D 1
H10J H 0.565758 0.585986 0.114131 0.086 Uiso 0.547(9) 1 calc R U P D 1
C94 C 0.5802(10) 0.9312(6) -0.0520(9) 0.063(2) Uani 0.32(2) 1 d D U P C 1
H94A H 0.531950 0.945602 -0.040150 0.076 Uiso 0.32(2) 1 calc R U P C 1
H94B H 0.578677 0.923930 -0.104464 0.076 Uiso 0.32(2) 1 calc R U P C 1
C84 C 0.74415(15) 0.81309(8) 0.56043(14) 0.0370(7) Uani 0.732(5) 1 d D U P A 1
H84A H 0.764725 0.841371 0.551485 0.044 Uiso 0.732(5) 1 calc R U P A 1
H84B H 0.719619 0.802364 0.514528 0.044 Uiso 0.732(5) 1 calc R U P A 1
C99 C 0.3968(4) 0.8276(2) 0.1680(5) 0.0687(18) Uani 0.657(6) 1 d D U P C 1
H99A H 0.345298 0.828116 0.143082 0.082 Uiso 0.657(6) 1 calc R U P C 1
H99B H 0.391717 0.817949 0.218864 0.082 Uiso 0.657(6) 1 calc R U P C 1
C110 C 0.5236(9) 0.5263(5) 0.1326(6) 0.0741(19) Uani 0.547(9) 1 d D U P D 1
H11C H 0.551614 0.500686 0.119208 0.089 Uiso 0.547(9) 1 calc R U P D 1
H11D H 0.484788 0.533113 0.093378 0.089 Uiso 0.547(9) 1 calc R U P D 1
C95 C 0.6513(13) 0.9574(5) -0.0303(8) 0.069(2) Uani 0.32(2) 1 d D U P C 1
H95A H 0.694593 0.950888 -0.061768 0.083 Uiso 0.32(2) 1 calc R U P C 1
H95B H 0.639678 0.987627 -0.033902 0.083 Uiso 0.32(2) 1 calc R U P C 1
C90 C 0.43514(18) 0.98685(8) 0.20768(18) 0.0784(9) Uani 1 1 d . . . . .
H90A H 0.395329 0.964822 0.203033 0.094 Uiso 1 1 calc R U . . .
H90B H 0.411028 1.014343 0.197403 0.094 Uiso 1 1 calc R U . . .
C113 C 0.6340(3) 0.60113(12) 0.4284(2) 0.0566(9) Uani 0.743(5) 1 d D U P D 1
H11E H 0.577724 0.596504 0.423954 0.068 Uiso 0.743(5) 1 calc R U P D 1
H11F H 0.645257 0.621182 0.468501 0.068 Uiso 0.743(5) 1 calc R U P D 1
C86 C 0.6055(2) 0.92904(11) 0.45300(15) 0.0592(9) Uani 0.811(6) 1 d D U P A 1
H86A H 0.634611 0.938240 0.410649 0.071 Uiso 0.811(6) 1 calc R U P A 1
H86B H 0.552022 0.922466 0.436177 0.071 Uiso 0.811(6) 1 calc R U P A 1
C87 C 0.6064(4) 0.95975(14) 0.5069(3) 0.0861(15) Uani 0.811(6) 1 d D U P A 1
H87A H 0.563168 0.979455 0.498376 0.103 Uiso 0.811(6) 1 calc R U P A 1
H87B H 0.655276 0.975628 0.507085 0.103 Uiso 0.811(6) 1 calc R U P A 1
C119 C 0.4152(3) 0.69858(14) 0.3547(2) 0.0541(10) Uani 0.630(3) 1 d D U P D 1
H11G H 0.424949 0.720146 0.392660 0.065 Uiso 0.630(3) 1 calc R U P D 1
H11H H 0.362290 0.687753 0.359115 0.065 Uiso 0.630(3) 1 calc R U P D 1
C114 C 0.6758(2) 0.56069(10) 0.44211(19) 0.0580(9) Uani 0.743(5) 1 d D U P D 1
H11I H 0.650054 0.537368 0.415433 0.070 Uiso 0.743(5) 1 calc R U P D 1
H11J H 0.679378 0.553964 0.494802 0.070 Uiso 0.743(5) 1 calc R U P D 1
C120 C 0.47279(18) 0.66382(10) 0.36315(16) 0.0394(7) Uani 0.630(3) 1 d D U P D
1
H12A H 0.504342 0.667349 0.408882 0.047 Uiso 0.630(3) 1 calc R U P D 1
H12B H 0.446192 0.636533 0.364824 0.047 Uiso 0.630(3) 1 calc R U P D 1
C115 C 0.7550(2) 0.56939(11) 0.4129(2) 0.0612(9) Uani 0.743(5) 1 d D U P D 1
H11K H 0.788011 0.584883 0.448850 0.073 Uiso 0.743(5) 1 calc R U P D 1
H11L H 0.781159 0.543269 0.399272 0.073 Uiso 0.743(5) 1 calc R U P D 1
C122 C 0.6609(2) 0.54895(12) 0.99069(19) 0.0537(10) Uani 0.669(5) 1 d D U P B 1
H74A H 0.641925 0.529176 1.027319 0.064 Uiso 0.669(5) 1 calc R U P B 1
H74B H 0.700254 0.567402 1.014230 0.064 Uiso 0.669(5) 1 calc R U P B 1
Li2 Li 0.60523(17) 0.85033(9) 0.63338(16) 0.0331(6) Uani 1 1 d D . . . .
C111 C 0.4868(5) 0.5216(2) 0.2062(5) 0.0809(16) Uani 0.547(9) 1 d D U P D 1
H11M H 0.431734 0.529282 0.201156 0.097 Uiso 0.547(9) 1 calc R U P D 1
H11N H 0.490220 0.492136 0.222109 0.097 Uiso 0.547(9) 1 calc R U P D 1
C117 C 0.4794(3) 0.68826(18) 0.2440(2) 0.0657(10) Uani 0.630(3) 1 d D U P D 1
H11O H 0.450900 0.668610 0.211219 0.079 Uiso 0.630(3) 1 calc R U P D 1
H11P H 0.515670 0.704393 0.214757 0.079 Uiso 0.630(3) 1 calc R U P D 1
Li3 Li 0.5959(2) 0.89975(10) 0.1623(2) 0.0454(8) Uani 1 1 d D . . . .
Li1 Li 0.59460(19) 0.63446(11) 0.82408(19) 0.0460(8) Uani 1 1 d D . . . .
C118 C 0.4253(3) 0.71679(16) 0.2791(2) 0.0712(11) Uani 0.630(3) 1 d D U P D 1
H11Q H 0.375427 0.717792 0.251164 0.085 Uiso 0.630(3) 1 calc R U P D 1
H11R H 0.446713 0.745391 0.282571 0.085 Uiso 0.630(3) 1 calc R U P D 1
C112 C 0.5214(4) 0.5457(2) 0.2561(4) 0.0845(17) Uani 0.547(9) 1 d D U P D 1
H11S H 0.552980 0.528340 0.290504 0.101 Uiso 0.547(9) 1 calc R U P D 1
H11T H 0.482455 0.560604 0.284134 0.101 Uiso 0.547(9) 1 calc R U P D 1
C98 C 0.4527(2) 0.79913(10) 0.1268(2) 0.0532(10) Uani 0.657(6) 1 d D U P C 1
H98A H 0.450938 0.804529 0.073667 0.064 Uiso 0.657(6) 1 calc R U P C 1
H98B H 0.444035 0.769090 0.136247 0.064 Uiso 0.657(6) 1 calc R U P C 1
Li4 Li 0.6056(4) 0.6310(2) 0.2740(5) 0.0466(17) Uani 0.705(17) 1 d D . P D 1
O12X O 0.4963(3) 0.65546(16) 0.2560(3) 0.0585(12) Uani 0.370(3) 1 d D U P D 2
C19Y C 0.5118(4) 0.6971(2) 0.2824(4) 0.0572(14) Uani 0.370(3) 1 d D U P D 2
H19A H 0.511865 0.717350 0.241658 0.069 Uiso 0.370(3) 1 calc R U P D 2
H19B H 0.562007 0.698414 0.309686 0.069 Uiso 0.370(3) 1 calc R U P D 2
C22Y C 0.4199(3) 0.6425(2) 0.2738(4) 0.0561(14) Uani 0.370(3) 1 d D U P D 2
H22A H 0.421109 0.623438 0.316355 0.067 Uiso 0.370(3) 1 calc R U P D 2
H22B H 0.392863 0.628596 0.231876 0.067 Uiso 0.370(3) 1 calc R U P D 2
C20Y C 0.4445(4) 0.7062(2) 0.3336(4) 0.0564(14) Uani 0.370(3) 1 d D U P D 2
H20A H 0.453917 0.694308 0.382939 0.068 Uiso 0.370(3) 1 calc R U P D 2
H20B H 0.433298 0.736425 0.337261 0.068 Uiso 0.370(3) 1 calc R U P D 2
C21Y C 0.3835(4) 0.6834(2) 0.2912(4) 0.0557(14) Uani 0.370(3) 1 d D U P D 2
H21A H 0.368153 0.698722 0.246005 0.067 Uiso 0.370(3) 1 calc R U P D 2
H21B H 0.337513 0.679290 0.320454 0.067 Uiso 0.370(3) 1 calc R U P D 2
O10X O 0.5533(5) 0.5869(2) 0.2196(6) 0.0672(16) Uani 0.453(9) 1 d D U P D 2
C11Y C 0.5747(15) 0.5642(8) 0.1567(10) 0.070(2) Uani 0.453(9) 1 d D U P D 2
H11U H 0.626484 0.551883 0.164862 0.084 Uiso 0.453(9) 1 calc R U P D 2
H11V H 0.575522 0.582945 0.113791 0.084 Uiso 0.453(9) 1 calc R U P D 2
C12Y C 0.5147(11) 0.5300(6) 0.1443(8) 0.072(2) Uani 0.453(9) 1 d D U P D 2
H12C H 0.486874 0.533723 0.096553 0.086 Uiso 0.453(9) 1 calc R U P D 2
H12D H 0.539298 0.502130 0.145377 0.086 Uiso 0.453(9) 1 calc R U P D 2
C13Y C 0.4615(5) 0.5343(3) 0.2045(5) 0.0816(19) Uani 0.453(9) 1 d D U P D 2
H13A H 0.409446 0.542007 0.185326 0.098 Uiso 0.453(9) 1 calc R U P D 2
H13B H 0.458084 0.507721 0.231675 0.098 Uiso 0.453(9) 1 calc R U P D 2
C14Y C 0.4910(5) 0.5652(3) 0.2493(5) 0.0798(18) Uani 0.453(9) 1 d D U P D 2
H14A H 0.508517 0.552653 0.296433 0.096 Uiso 0.453(9) 1 calc R U P D 2
H14B H 0.449639 0.585394 0.259233 0.096 Uiso 0.453(9) 1 calc R U P D 2
O7X O 0.5080(5) 0.8624(2) 0.1470(5) 0.0606(18) Uani 0.343(6) 1 d D U P C 2
C97X C 0.5196(6) 0.8189(3) 0.1373(7) 0.066(2) Uani 0.343(6) 1 d D U P C 2
H97C H 0.570347 0.809961 0.158170 0.079 Uiso 0.343(6) 1 calc R U P C 2
H97D H 0.515632 0.811098 0.085010 0.079 Uiso 0.343(6) 1 calc R U P C 2
C99X C 0.3914(8) 0.8306(4) 0.1507(10) 0.061(2) Uani 0.343(6) 1 d D U P C 2
H99C H 0.380676 0.826613 0.097740 0.073 Uiso 0.343(6) 1 calc R U P C 2
H99D H 0.342548 0.829679 0.176496 0.073 Uiso 0.343(6) 1 calc R U P C 2
C98X C 0.4500(4) 0.79868(18) 0.1817(4) 0.0470(15) Uani 0.343(6) 1 d D U P C 2
H98C H 0.437809 0.769616 0.166942 0.056 Uiso 0.343(6) 1 calc R U P C 2
H98D H 0.458279 0.800607 0.235284 0.056 Uiso 0.343(6) 1 calc R U P C 2
O1X O 0.6262(6) 0.5927(2) 0.8929(5) 0.0420(18) Uani 0.331(5) 1 d D U P B 2
C76X C 0.7006(5) 0.5744(3) 0.8782(6) 0.0490(18) Uani 0.331(5) 1 d D U P B 2
H76C H 0.741514 0.586397 0.910920 0.059 Uiso 0.331(5) 1 calc R U P B 2
H76D H 0.713870 0.579411 0.826989 0.059 Uiso 0.331(5) 1 calc R U P B 2
C75X C 0.6915(5) 0.5284(3) 0.8924(5) 0.0465(18) Uani 0.331(5) 1 d D U P B 2
H75C H 0.741053 0.515223 0.907872 0.056 Uiso 0.331(5) 1 calc R U P B 2
H75D H 0.669340 0.513578 0.849062 0.056 Uiso 0.331(5) 1 calc R U P B 2
C73X C 0.5786(4) 0.5635(2) 0.9291(5) 0.0440(16) Uani 0.331(5) 1 d D U P B 2
H73C H 0.538220 0.552036 0.895188 0.053 Uiso 0.331(5) 1 calc R U P B 2
H73D H 0.553920 0.576681 0.970984 0.053 Uiso 0.331(5) 1 calc R U P B 2
C74X C 0.6353(4) 0.5295(2) 0.9547(4) 0.0497(16) Uani 0.331(5) 1 d D U P B 2
H74C H 0.609117 0.502249 0.960060 0.060 Uiso 0.331(5) 1 calc R U P B 2
H74D H 0.661869 0.537018 1.001598 0.060 Uiso 0.331(5) 1 calc R U P B 2
O4X O 0.618(2) 0.8981(5) 0.5641(11) 0.046(3) Uani 0.189(6) 1 d D U P A 2
C85X C 0.640(3) 0.8964(6) 0.4889(13) 0.049(3) Uani 0.189(6) 1 d D U P A 2
H85C H 0.600241 0.881416 0.458843 0.058 Uiso 0.189(6) 1 calc R U P A 2
H85D H 0.689331 0.881270 0.485529 0.058 Uiso 0.189(6) 1 calc R U P A 2
C88X C 0.6306(12) 0.9419(4) 0.5848(8) 0.050(2) Uani 0.189(6) 1 d D U P A 2
H88C H 0.681898 0.945581 0.609422 0.060 Uiso 0.189(6) 1 calc R U P A 2
H88D H 0.590744 0.951583 0.617844 0.060 Uiso 0.189(6) 1 calc R U P A 2
C86X C 0.6483(10) 0.9412(4) 0.4615(6) 0.052(2) Uani 0.189(6) 1 d D U P A 2
H86C H 0.702536 0.947153 0.450900 0.062 Uiso 0.189(6) 1 calc R U P A 2
H86D H 0.616122 0.945525 0.416319 0.062 Uiso 0.189(6) 1 calc R U P A 2
C87X C 0.6255(10) 0.9654(5) 0.5134(8) 0.047(2) Uani 0.189(6) 1 d D U P A 2
H87C H 0.571728 0.974329 0.502588 0.056 Uiso 0.189(6) 1 calc R U P A 2
H87D H 0.658274 0.990635 0.516719 0.056 Uiso 0.189(6) 1 calc R U P A 2
O11X O 0.6303(5) 0.6159(3) 0.3409(4) 0.0510(17) Uani 0.257(5) 1 d D U P D 2
C15Y C 0.7022(8) 0.5951(5) 0.3496(7) 0.058(2) Uani 0.257(5) 1 d D U P D 2
H15A H 0.744469 0.615625 0.346350 0.069 Uiso 0.257(5) 1 calc R U P D 2
H15B H 0.707305 0.574432 0.309962 0.069 Uiso 0.257(5) 1 calc R U P D 2
C18Y C 0.5915(6) 0.6134(3) 0.4078(4) 0.0499(19) Uani 0.257(5) 1 d D U P D 2
H18A H 0.548554 0.593074 0.403995 0.060 Uiso 0.257(5) 1 calc R U P D 2
H18B H 0.570906 0.640960 0.421555 0.060 Uiso 0.257(5) 1 calc R U P D 2
C17Y C 0.6519(7) 0.5992(4) 0.4618(6) 0.060(2) Uani 0.257(5) 1 d D U P D 2
H17A H 0.628714 0.582127 0.500218 0.072 Uiso 0.257(5) 1 calc R U P D 2
H17B H 0.677904 0.623483 0.485146 0.072 Uiso 0.257(5) 1 calc R U P D 2
C16Y C 0.7086(8) 0.5735(4) 0.4213(6) 0.0604(18) Uani 0.257(5) 1 d D U P D 2
H16A H 0.761240 0.575437 0.443751 0.073 Uiso 0.257(5) 1 calc R U P D 2
H16B H 0.692982 0.543838 0.417494 0.073 Uiso 0.257(5) 1 calc R U P D 2
C84X C 0.7704(4) 0.8313(2) 0.6285(4) 0.0392(16) Uani 0.268(5) 1 d D U P A 2
H84C H 0.798649 0.835501 0.675898 0.047 Uiso 0.268(5) 1 calc R U P A 2
H84D H 0.770454 0.857717 0.600548 0.047 Uiso 0.268(5) 1 calc R U P A 2
O3X O 0.6940(6) 0.8171(4) 0.6386(6) 0.040(2) Uani 0.268(5) 1 d D U P A 2
C81X C 0.7022(14) 0.7736(5) 0.6593(16) 0.032(2) Uani 0.268(5) 1 d D U P A 2
H81C H 0.653387 0.758330 0.649920 0.039 Uiso 0.268(5) 1 calc R U P A 2
H81D H 0.717719 0.771021 0.711605 0.039 Uiso 0.268(5) 1 calc R U P A 2
C82X C 0.7650(10) 0.7569(4) 0.6114(8) 0.036(2) Uani 0.268(5) 1 d D U P A 2
H82C H 0.801099 0.738698 0.639818 0.043 Uiso 0.268(5) 1 calc R U P A 2
H82D H 0.742444 0.740899 0.569635 0.043 Uiso 0.268(5) 1 calc R U P A 2
C83X C 0.8053(9) 0.7957(4) 0.5855(10) 0.040(2) Uani 0.268(5) 1 d D U P A 2
H83C H 0.795795 0.799762 0.532439 0.049 Uiso 0.268(5) 1 calc R U P A 2
H83D H 0.861507 0.793801 0.596024 0.049 Uiso 0.268(5) 1 calc R U P A 2
Li4X Li 0.5892(9) 0.6263(6) 0.2441(12) 0.0466(17) Uani 0.295(17) 1 d D . P D 2
O6X O 0.6209(7) 0.9054(3) 0.0629(3) 0.0497(12) Uani 0.68(2) 1 d D U P C 2
C93X C 0.5870(6) 0.8849(2) 0.0002(4) 0.0555(12) Uani 0.68(2) 1 d D U P C 2
H93C H 0.540624 0.869045 0.013017 0.067 Uiso 0.68(2) 1 calc R U P C 2
H93D H 0.624039 0.865580 -0.021607 0.067 Uiso 0.68(2) 1 calc R U P C 2
C96X C 0.6707(5) 0.9369(3) 0.0345(4) 0.0625(15) Uani 0.68(2) 1 d D U P C 2
H96C H 0.719710 0.924540 0.019260 0.075 Uiso 0.68(2) 1 calc R U P C 2
H96D H 0.682065 0.958971 0.071105 0.075 Uiso 0.68(2) 1 calc R U P C 2
C94X C 0.5664(5) 0.9199(2) -0.0511(4) 0.0600(14) Uani 0.68(2) 1 d D U P C 2
H94C H 0.513060 0.929540 -0.044369 0.072 Uiso 0.68(2) 1 calc R U P C 2
H94D H 0.571210 0.911092 -0.102401 0.072 Uiso 0.68(2) 1 calc R U P C 2
C95X C 0.6237(6) 0.9542(2) -0.0312(4) 0.0636(14) Uani 0.68(2) 1 d D U P C 2
H95C H 0.596814 0.980207 -0.018116 0.076 Uiso 0.68(2) 1 calc R U P C 2
H95D H 0.657172 0.960039 -0.072323 0.076 Uiso 0.68(2) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O9 C105 1.446(2) . ?
O9 C108 1.451(2) . ?
O9 Li4 1.932(5) . ?
O9 Li4X 1.938(13) . ?
O2 C80 1.437(2) . ?
O2 C77 1.454(2) . ?
O2 Li1 1.921(4) . ?
O4 C85 1.443(4) . ?
O4 C88 1.446(4) . ?
O4 Li2 1.970(4) . ?
O3 C81 1.441(6) . ?
O3 C84 1.446(4) . ?
O3 Li2 1.903(4) . ?
O5 C92 1.444(3) . ?
O5 C89 1.437(3) . ?
O5 Li3 1.930(4) . ?
O8 C101 1.444(3) . ?
O8 C104 1.433(3) . ?
O8 Li3 1.899(4) . ?
O1 C76 1.455(5) . ?
O1 C121 1.464(5) . ?
O1 Li1 1.996(5) . ?
O6 C93 1.435(13) . ?
O6 C96 1.437(13) . ?
O6 Li3 1.901(12) . ?
O7 C97 1.440(5) . ?
O7 C100 1.459(4) . ?
O7 Li3 1.920(5) . ?
C51 C52 1.423(2) . ?
C51 C24 1.426(2) . ?
C51 C44 1.484(2) . ?
O11 C116 1.442(4) . ?
O11 C113 1.437(4) . ?
O11 Li4 1.902(10) . ?
C53 C52 1.486(2) . ?
C53 C58 1.404(2) . ?
C53 C54 1.403(2) . ?
C43 C73 1.413(2) . ?
C43 C44 1.482(2) . ?
C43 C42 1.418(2) . ?
C43 Li2 2.434(3) . ?
C50 H50 0.9500 . ?
C50 C45 1.445(2) . ?
C50 C49 1.367(2) . ?
C45 C44 1.410(2) . ?
C45 C46 1.442(2) . ?
C45 Li2 2.391(3) . ?
C52 C59 1.429(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.382(2) . ?
C59 C16 1.422(2) . ?
C59 C60 1.479(2) . ?
C61 C62 1.425(2) . ?
C61 C60 1.433(2) . ?
C61 C66 1.431(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.369(2) . ?
C73 C25 1.428(2) . ?
C73 C74 1.447(2) . ?
C73 Li2 2.504(3) . ?
C17 C24 1.427(2) . ?
C17 C16 1.419(2) . ?
C17 C18 1.495(2) . ?
C24 C25 1.477(2) . ?
C44 Li2 2.441(3) . ?
C16 C9 1.484(2) . ?
C25 C26 1.435(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(2) . ?
C46 Li2 2.462(3) . ?
C74 C36 1.428(2) . ?
C74 C32 1.425(2) . ?
C36 C37 1.448(2) . ?
C36 C35 1.413(2) . ?
C60 C72 1.435(2) . ?
C60 Li1 2.571(4) . ?
C26 C31 1.432(2) . ?
C26 C27 1.422(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(2) . ?
C72 C71 1.436(2) . ?
C72 C8 1.414(2) . ?
C72 Li1 2.424(4) . ?
C42 C37 1.438(2) . ?
C42 C41 1.428(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.397(2) . ?
C66 C67 1.456(2) . ?
C66 C65 1.407(2) . ?
C37 C38 1.407(2) . ?
C9 C10 1.420(2) . ?
C9 C8 1.472(2) . ?
C9 Li1 2.345(4) . ?
C71 C67 1.425(2) . ?
C71 C1 1.435(2) . ?
C32 C31 1.451(3) . ?
C32 C33 1.405(2) . ?
C57 H57 0.9500 . ?
C57 C56 1.388(3) . ?
C67 C68 1.402(2) . ?
C18 C23 1.402(2) . ?
C18 C19 1.400(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.368(2) . ?
C31 C30 1.416(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(3) . ?
C10 C15 1.431(3) . ?
C10 C11 1.442(2) . ?
C10 Li1 2.415(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(3) . ?
C1 C2 1.447(3) . ?
C1 C70 1.407(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(3) . ?
C8 C7 1.428(2) . ?
C8 Li1 2.439(4) . ?
C65 H65 0.9500 . ?
C65 C64 1.372(3) . ?
C2 C7 1.432(3) . ?
C2 C3 1.411(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.405(3) . ?
C7 C6 1.423(3) . ?
C64 H64 0.9500 . ?
C56 H56 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.377(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.524(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.375(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.390(3) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C106 C107 1.525(2) . ?
C106 C105 1.508(3) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C107 C108 1.509(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(3) . ?
C48 H48 0.9500 . ?
C34 H34 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.370(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.404(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.365(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C11 Li1 2.714(4) . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C70 H70 0.9500 . ?
C70 C69 1.380(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.510(3) . ?
C108 H10G 0.9900 . ?
C108 H10H 0.9900 . ?
O10 C109 1.423(10) . ?
O10 C112 1.416(7) . ?
O10 Li4 2.128(13) . ?
O12 C120 1.445(4) . ?
O12 C117 1.439(5) . ?
O12 Li4 1.925(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.389(3) . ?
C69 H69 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.400(3) . ?
C39 H39 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.378(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.527(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.519(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.402(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.503(3) . ?
C29 H29 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C101 H10K 0.9900 . ?
C101 H10L 0.9900 . ?
C101 C102 1.515(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.523(5) . ?
C21 H21 0.9500 . ?
C102 H10M 0.9900 . ?
C102 H10N 0.9900 . ?
C102 C103 1.513(4) . ?
C4 H4 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C78 1.516(3) . ?
C104 H10O 0.9900 . ?
C104 H10P 0.9900 . ?
C104 C103 1.502(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C91 1.503(4) . ?
C13 H13 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.459(5) . ?
C103 H10Q 0.9900 . ?
C103 H10R 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.499(4) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.560(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.511(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C90 1.510(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.456(13) . ?
C100 H10S 0.9900 . ?
C100 H10T 0.9900 . ?
C100 H10U 0.9900 . ?
C100 H10V 0.9900 . ?
C100 C99 1.484(7) . ?
C100 O7X 1.365(8) . ?
C100 C99X 1.462(12) . ?
C116 H11A 0.9900 . ?
C116 H11B 0.9900 . ?
C116 C115 1.518(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C122 1.526(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C95 1.521(13) . ?
C121 H73A 0.9900 . ?
C121 H73B 0.9900 . ?
C121 C122 1.512(4) . ?
C109 H10I 0.9900 . ?
C109 H10J 0.9900 . ?
C109 C110 1.518(10) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.533(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C98 1.550(8) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C110 C111 1.526(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C114 1.502(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.395(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C119 H11G 0.9900 . ?
C119 H11H 0.9900 . ?
C119 C120 1.502(5) . ?
C119 C118 1.521(5) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C115 1.523(5) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C122 H74A 0.9900 . ?
C122 H74B 0.9900 . ?
Li2 O4X 2.007(13) . ?
Li2 O3X 1.875(10) . ?
C111 H11M 0.9900 . ?
C111 H11N 0.9900 . ?
C111 C112 1.322(8) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C117 C118 1.479(6) . ?
Li3 O7X 1.953(8) . ?
Li3 O6X 1.901(6) . ?
Li1 O1X 1.905(9) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C112 H11S 0.9900 . ?
C112 H11T 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
O12X C19Y 1.441(8) . ?
O12X C22Y 1.443(7) . ?
O12X Li4X 1.885(18) . ?
C19Y H19A 0.9900 . ?
C19Y H19B 0.9900 . ?
C19Y C20Y 1.557(9) . ?
C22Y H22A 0.9900 . ?
C22Y H22B 0.9900 . ?
C22Y C21Y 1.497(8) . ?
C20Y H20A 0.9900 . ?
C20Y H20B 0.9900 . ?
C20Y C21Y 1.483(9) . ?
C21Y H21A 0.9900 . ?
C21Y H21B 0.9900 . ?
O10X C11Y 1.425(12) . ?
O10X C14Y 1.415(9) . ?
O10X Li4X 1.47(2) . ?
C11Y H11U 0.9900 . ?
C11Y H11V 0.9900 . ?
C11Y C12Y 1.525(11) . ?
C12Y H12C 0.9900 . ?
C12Y H12D 0.9900 . ?
C12Y C13Y 1.477(11) . ?
C13Y H13A 0.9900 . ?
C13Y H13B 0.9900 . ?
C13Y C14Y 1.372(10) . ?
C14Y H14A 0.9900 . ?
C14Y H14B 0.9900 . ?
O7X C97X 1.422(10) . ?
C97X H97C 0.9900 . ?
C97X H97D 0.9900 . ?
C97X C98X 1.621(11) . ?
C99X H99C 0.9900 . ?
C99X H99D 0.9900 . ?
C99X C98X 1.537(12) . ?
C98X H98C 0.9900 . ?
C98X H98D 0.9900 . ?
O1X C76X 1.456(11) . ?
O1X C73X 1.431(11) . ?
C76X H76C 0.9900 . ?
C76X H76D 0.9900 . ?
C76X C75X 1.506(10) . ?
C75X H75C 0.9900 . ?
C75X H75D 0.9900 . ?
C75X C74X 1.535(10) . ?
C73X H73C 0.9900 . ?
C73X H73D 0.9900 . ?
C73X C74X 1.531(8) . ?
C74X H74C 0.9900 . ?
C74X H74D 0.9900 . ?
O4X C85X 1.447(16) . ?
O4X C88X 1.467(16) . ?
C85X H85C 0.9900 . ?
C85X H85D 0.9900 . ?
C85X C86X 1.530(16) . ?
C88X H88C 0.9900 . ?
C88X H88D 0.9900 . ?
C88X C87X 1.511(14) . ?
C86X H86C 0.9900 . ?
C86X H86D 0.9900 . ?
C86X C87X 1.303(15) . ?
C87X H87C 0.9900 . ?
C87X H87D 0.9900 . ?
O11X C15Y 1.421(12) . ?
O11X C18Y 1.427(10) . ?
O11X Li4X 1.92(2) . ?
C15Y H15A 0.9900 . ?
C15Y H15B 0.9900 . ?
C15Y C16Y 1.485(13) . ?
C18Y H18A 0.9900 . ?
C18Y H18B 0.9900 . ?
C18Y C17Y 1.485(12) . ?
C17Y H17A 0.9900 . ?
C17Y H17B 0.9900 . ?
C17Y C16Y 1.504(13) . ?
C16Y H16A 0.9900 . ?
C16Y H16B 0.9900 . ?
C84X H84C 0.9900 . ?
C84X H84D 0.9900 . ?
C84X O3X 1.424(12) . ?
C84X C83X 1.527(13) . ?
O3X C81X 1.447(13) . ?
C81X H81C 0.9900 . ?
C81X H81D 0.9900 . ?
C81X C82X 1.526(14) . ?
C82X H82C 0.9900 . ?
C82X H82D 0.9900 . ?
C82X C83X 1.512(13) . ?
C83X H83C 0.9900 . ?
C83X H83D 0.9900 . ?
O6X C93X 1.431(6) . ?
O6X C96X 1.440(6) . ?
C93X H93C 0.9900 . ?
C93X H93D 0.9900 . ?
C93X C94X 1.498(6) . ?
C96X H96C 0.9900 . ?
C96X H96D 0.9900 . ?
C96X C95X 1.533(7) . ?
C94X H94C 0.9900 . ?
C94X H94D 0.9900 . ?
C94X C95X 1.516(6) . ?
C95X H95C 0.9900 . ?
C95X H95D 0.9900 . ?

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
C105 O9 C108 108.89(14) . . ?
C105 O9 Li4 114.2(3) . . ?
C105 O9 Li4X 130.8(7) . . ?
C108 O9 Li4 133.9(3) . . ?
C108 O9 Li4X 120.0(7) . . ?
C80 O2 C77 109.45(15) . . ?
C80 O2 Li1 119.59(14) . . ?
C77 O2 Li1 124.94(16) . . ?
C85 O4 C88 107.8(3) . . ?
C85 O4 Li2 125.6(3) . . ?
C88 O4 Li2 121.9(3) . . ?
C81 O3 C84 109.5(3) . . ?
C81 O3 Li2 119.2(3) . . ?
C84 O3 Li2 130.9(3) . . ?
C92 O5 Li3 118.56(16) . . ?
C89 O5 C92 109.02(17) . . ?
C89 O5 Li3 127.68(16) . . ?
C101 O8 Li3 127.47(17) . . ?
C104 O8 C101 108.28(16) . . ?
C104 O8 Li3 124.08(17) . . ?
C76 O1 C121 108.8(3) . . ?
C76 O1 Li1 119.4(3) . . ?
C121 O1 Li1 125.9(3) . . ?
C93 O6 C96 105.1(10) . . ?
C93 O6 Li3 135.6(14) . . ?
C96 O6 Li3 119.0(12) . . ?
C97 O7 C100 109.4(3) . . ?
C97 O7 Li3 121.4(3) . . ?
C100 O7 Li3 123.5(3) . . ?
C52 C51 C24 118.92(13) . . ?
C52 C51 C44 124.46(13) . . ?
C24 C51 C44 116.42(13) . . ?
C116 O11 Li4 112.4(3) . . ?
C113 O11 C116 109.7(3) . . ?
C113 O11 Li4 128.2(3) . . ?
C58 C53 C52 116.80(13) . . ?
C54 C53 C52 126.38(14) . . ?
C54 C53 C58 116.48(15) . . ?
C73 C43 C44 115.57(14) . . ?
C73 C43 C42 119.39(14) . . ?
C73 C43 Li2 76.09(12) . . ?
C44 C43 Li2 72.55(11) . . ?
C42 C43 C44 125.04(14) . . ?
C42 C43 Li2 121.38(13) . . ?
C45 C50 H50 118.3 . . ?
C49 C50 H50 118.3 . . ?
C49 C50 C45 123.46(15) . . ?
C50 C45 Li2 118.58(13) . . ?
C44 C45 C50 123.09(14) . . ?
C44 C45 C46 123.80(14) . . ?
C44 C45 Li2 75.00(11) . . ?
C46 C45 C50 112.94(14) . . ?
C46 C45 Li2 75.43(11) . . ?
C51 C52 C53 120.22(13) . . ?
C51 C52 C59 118.77(14) . . ?
C59 C52 C53 119.74(14) . . ?
C53 C58 H58 118.8 . . ?
C57 C58 C53 122.41(15) . . ?
C57 C58 H58 118.8 . . ?
C52 C59 C60 123.87(14) . . ?
C16 C59 C52 118.57(14) . . ?
C16 C59 C60 117.11(13) . . ?
C62 C61 C60 122.80(15) . . ?
C62 C61 C66 116.49(14) . . ?
C66 C61 C60 120.61(14) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 C61 122.44(15) . . ?
C63 C62 H62 118.8 . . ?
C43 C73 C25 119.90(14) . . ?
C43 C73 C74 119.62(14) . . ?
C43 C73 Li2 70.69(11) . . ?
C25 C73 C74 120.43(14) . . ?
C25 C73 Li2 87.16(12) . . ?
C74 C73 Li2 110.10(12) . . ?
C24 C17 C18 120.71(14) . . ?
C16 C17 C24 119.12(14) . . ?
C16 C17 C18 118.46(14) . . ?
C51 C24 C17 118.40(14) . . ?
C51 C24 C25 117.90(13) . . ?
C17 C24 C25 123.52(14) . . ?
C51 C44 Li2 113.44(12) . . ?
C43 C44 C51 113.39(13) . . ?
C43 C44 Li2 72.05(11) . . ?
C45 C44 C51 121.92(14) . . ?
C45 C44 C43 121.88(13) . . ?
C45 C44 Li2 71.09(11) . . ?
C59 C16 C9 116.43(14) . . ?
C17 C16 C59 119.00(14) . . ?
C17 C16 C9 124.15(14) . . ?
C73 C25 C24 117.25(14) . . ?
C73 C25 C26 117.61(14) . . ?
C26 C25 C24 125.14(14) . . ?
C45 C46 H46 118.8 . . ?
C45 C46 Li2 70.03(11) . . ?
C47 C46 C45 122.47(16) . . ?
C47 C46 H46 118.8 . . ?
C47 C46 Li2 116.56(14) . . ?
Li2 C46 H46 83.7 . . ?
C36 C74 C73 119.94(15) . . ?
C32 C74 C73 119.52(15) . . ?
C32 C74 C36 120.51(15) . . ?
C74 C36 C37 119.24(14) . . ?
C35 C36 C74 117.80(16) . . ?
C35 C36 C37 122.95(16) . . ?
C59 C60 Li1 100.04(12) . . ?
C61 C60 C59 125.78(14) . . ?
C61 C60 C72 117.40(14) . . ?
C61 C60 Li1 104.11(13) . . ?
C72 C60 C59 116.59(14) . . ?
C72 C60 Li1 67.75(12) . . ?
C31 C26 C25 120.15(15) . . ?
C27 C26 C25 122.93(15) . . ?
C27 C26 C31 116.70(15) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.24(16) . . ?
C55 C54 H54 119.4 . . ?
C60 C72 C71 120.82(15) . . ?
C60 C72 Li1 79.02(13) . . ?
C71 C72 Li1 116.04(13) . . ?
C8 C72 C60 119.28(15) . . ?
C8 C72 C71 119.87(14) . . ?
C8 C72 Li1 73.69(13) . . ?
C43 C42 C37 121.01(15) . . ?
C43 C42 C41 121.15(15) . . ?
C41 C42 C37 117.82(15) . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.48(16) . . ?
C64 C63 H63 119.8 . . ?
C61 C66 C67 119.92(15) . . ?
C65 C66 C61 119.10(15) . . ?
C65 C66 C67 120.97(15) . . ?
C42 C37 C36 118.96(15) . . ?
C38 C37 C36 122.46(16) . . ?
C38 C37 C42 118.57(16) . . ?
C16 C9 Li1 107.47(14) . . ?
C10 C9 C16 123.00(15) . . ?
C10 C9 C8 122.55(14) . . ?
C10 C9 Li1 75.34(13) . . ?
C8 C9 C16 112.60(14) . . ?
C8 C9 Li1 75.60(12) . . ?
C67 C71 C72 119.70(15) . . ?
C67 C71 C1 120.10(16) . . ?
C1 C71 C72 120.18(16) . . ?
C74 C32 C31 118.23(15) . . ?
C33 C32 C74 118.48(17) . . ?
C33 C32 C31 123.25(16) . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.09(17) . . ?
C56 C57 H57 120.0 . . ?
C71 C67 C66 118.33(15) . . ?
C68 C67 C66 122.77(16) . . ?
C68 C67 C71 118.87(16) . . ?
C23 C18 C17 116.77(14) . . ?
C19 C18 C17 125.54(15) . . ?
C19 C18 C23 116.97(15) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.47(16) . . ?
C40 C41 H41 119.3 . . ?
C26 C31 C32 120.12(15) . . ?
C30 C31 C26 118.94(17) . . ?
C30 C31 C32 120.85(16) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.40(18) . . ?
C28 C27 H27 118.8 . . ?
C9 C10 C15 123.33(16) . . ?
C9 C10 C11 123.12(18) . . ?
C9 C10 Li1 69.97(13) . . ?
C15 C10 C11 113.48(16) . . ?
C15 C10 Li1 114.36(14) . . ?
C11 C10 Li1 85.50(14) . . ?
C46 C47 H47 118.9 . . ?
C46 C47 C48 122.26(16) . . ?
C48 C47 H47 118.9 . . ?
C71 C1 C2 118.78(16) . . ?
C70 C1 C71 118.26(17) . . ?
C70 C1 C2 122.95(16) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.72(16) . . ?
C56 C55 H55 119.6 . . ?
C18 C23 H23 119.1 . . ?
C22 C23 C18 121.73(16) . . ?
C22 C23 H23 119.1 . . ?
C72 C8 C9 115.35(14) . . ?
C72 C8 C7 118.96(16) . . ?
C72 C8 Li1 72.52(13) . . ?
C9 C8 Li1 68.64(12) . . ?
C7 C8 C9 125.64(15) . . ?
C7 C8 Li1 130.41(14) . . ?
C66 C65 H65 118.8 . . ?
C64 C65 C66 122.46(16) . . ?
C64 C65 H65 118.8 . . ?
C7 C2 C1 119.21(15) . . ?
C3 C2 C1 122.27(18) . . ?
C3 C2 C7 118.52(18) . . ?
C50 C49 H49 119.2 . . ?
C50 C49 C48 121.63(17) . . ?
C48 C49 H49 119.2 . . ?
C8 C7 C2 120.98(16) . . ?
C6 C7 C8 120.95(17) . . ?
C6 C7 C2 118.01(16) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 C63 118.82(16) . . ?
C65 C64 H64 120.6 . . ?
C57 C56 H56 120.5 . . ?
C55 C56 C57 119.05(16) . . ?
C55 C56 H56 120.5 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.07(17) . . ?
C34 C35 H35 119.5 . . ?
O3 C81 H81A 110.5 . . ?
O3 C81 H81B 110.5 . . ?
O3 C81 C82 106.3(5) . . ?
H81A C81 H81B 108.7 . . ?
C82 C81 H81A 110.5 . . ?
C82 C81 H81B 110.5 . . ?
C10 C15 H15 118.5 . . ?
C14 C15 C10 122.91(18) . . ?
C14 C15 H15 118.5 . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.66(18) . . ?
C69 C68 H68 119.7 . . ?
H10A C106 H10B 109.3 . . ?
C107 C106 H10A 111.5 . . ?
C107 C106 H10B 111.5 . . ?
C105 C106 H10A 111.5 . . ?
C105 C106 H10B 111.5 . . ?
C105 C106 C107 101.43(15) . . ?
C106 C107 H10C 111.4 . . ?
C106 C107 H10D 111.4 . . ?
H10C C107 H10D 109.3 . . ?
C108 C107 C106 101.91(15) . . ?
C108 C107 H10C 111.4 . . ?
C108 C107 H10D 111.4 . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.04(17) . . ?
C39 C38 H38 119.0 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.67(18) . . ?
C34 C33 H33 119.7 . . ?
C47 C48 C49 117.00(17) . . ?
C47 C48 H48 121.5 . . ?
C49 C48 H48 121.5 . . ?
C35 C34 C33 121.25(17) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.62(19) . . ?
C5 C6 H6 119.2 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C39 120.45(18) . . ?
C39 C40 H40 119.8 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.79(18) . . ?
C20 C19 H19 119.6 . . ?
C31 C30 H30 118.9 . . ?
C29 C30 C31 122.24(18) . . ?
C29 C30 H30 118.9 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 Li1 62.52(12) . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C12 C11 Li1 122.40(17) . . ?
Li1 C11 H11 85.6 . . ?
O9 C105 C106 105.95(14) . . ?
O9 C105 H10E 110.5 . . ?
O9 C105 H10F 110.5 . . ?
C106 C105 H10E 110.5 . . ?
C106 C105 H10F 110.5 . . ?
H10E C105 H10F 108.7 . . ?
C1 C70 H70 119.5 . . ?
C69 C70 C1 121.05(17) . . ?
C69 C70 H70 119.5 . . ?
O2 C80 H80A 110.7 . . ?
O2 C80 H80B 110.7 . . ?
O2 C80 C79 104.99(16) . . ?
H80A C80 H80B 108.8 . . ?
C79 C80 H80A 110.7 . . ?
C79 C80 H80B 110.7 . . ?
O9 C108 C107 105.73(14) . . ?
O9 C108 H10G 110.6 . . ?
O9 C108 H10H 110.6 . . ?
C107 C108 H10G 110.6 . . ?
C107 C108 H10H 110.6 . . ?
H10G C108 H10H 108.7 . . ?
C109 O10 Li4 128.5(8) . . ?
C112 O10 C109 109.7(7) . . ?
C112 O10 Li4 121.4(7) . . ?
C120 O12 Li4 130.8(3) . . ?
C117 O12 C120 107.8(3) . . ?
C117 O12 Li4 118.1(3) . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.06(18) . . ?
C21 C22 H22 120.0 . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 120.98(18) . . ?
C70 C69 H69 119.5 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.27(19) . . ?
C29 C28 H28 119.9 . . ?
C38 C39 C40 119.64(17) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C81 C82 H82A 111.2 . . ?
C81 C82 H82B 111.2 . . ?
C81 C82 C83 102.7(4) . . ?
H82A C82 H82B 109.1 . . ?
C83 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
O4 C85 H85A 110.9 . . ?
O4 C85 H85B 110.9 . . ?
O4 C85 C86 104.3(4) . . ?
H85A C85 H85B 108.9 . . ?
C86 C85 H85A 110.9 . . ?
C86 C85 H85B 110.9 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.05(18) . . ?
C21 C20 H20 119.5 . . ?
O2 C77 H77A 110.5 . . ?
O2 C77 H77B 110.5 . . ?
O2 C77 C78 106.28(17) . . ?
H77A C77 H77B 108.7 . . ?
C78 C77 H77A 110.5 . . ?
C78 C77 H77B 110.5 . . ?
C30 C29 C28 119.24(18) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C15 C14 H14 119.0 . . ?
C15 C14 C13 122.0(2) . . ?
C13 C14 H14 119.0 . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.6(2) . . ?
C13 C12 H12 118.7 . . ?
O8 C101 H10K 110.4 . . ?
O8 C101 H10L 110.4 . . ?
O8 C101 C102 106.70(18) . . ?
H10K C101 H10L 108.6 . . ?
C102 C101 H10K 110.4 . . ?
C102 C101 H10L 110.4 . . ?
C82 C83 H83A 111.6 . . ?
C82 C83 H83B 111.6 . . ?
H83A C83 H83B 109.4 . . ?
C84 C83 C82 101.0(3) . . ?
C84 C83 H83A 111.6 . . ?
C84 C83 H83B 111.6 . . ?
C22 C21 H21 120.4 . . ?
C20 C21 C22 119.21(18) . . ?
C20 C21 H21 120.4 . . ?
C101 C102 H10M 110.8 . . ?
C101 C102 H10N 110.8 . . ?
H10M C102 H10N 108.9 . . ?
C103 C102 C101 104.59(18) . . ?
C103 C102 H10M 110.8 . . ?
C103 C102 H10N 110.8 . . ?
C3 C4 C5 119.66(18) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C80 C79 H79A 111.3 . . ?
C80 C79 H79B 111.3 . . ?
C80 C79 C78 102.30(18) . . ?
H79A C79 H79B 109.2 . . ?
C78 C79 H79A 111.3 . . ?
C78 C79 H79B 111.3 . . ?
O8 C104 H10O 110.9 . . ?
O8 C104 H10P 110.9 . . ?
O8 C104 C103 104.49(19) . . ?
H10O C104 H10P 108.9 . . ?
C103 C104 H10O 110.9 . . ?
C103 C104 H10P 110.9 . . ?
O5 C92 H92A 110.3 . . ?
O5 C92 H92B 110.3 . . ?
O5 C92 C91 106.87(19) . . ?
H92A C92 H92B 108.6 . . ?
C91 C92 H92A 110.3 . . ?
C91 C92 H92B 110.3 . . ?
C14 C13 H13 121.5 . . ?
C12 C13 C14 117.0(2) . . ?
C12 C13 H13 121.5 . . ?
C77 C78 C79 104.27(18) . . ?
C77 C78 H78A 110.9 . . ?
C77 C78 H78B 110.9 . . ?
C79 C78 H78A 110.9 . . ?
C79 C78 H78B 110.9 . . ?
H78A C78 H78B 108.9 . . ?
O4 C88 H88A 110.4 . . ?
O4 C88 H88B 110.4 . . ?
O4 C88 C87 106.6(3) . . ?
H88A C88 H88B 108.6 . . ?
C87 C88 H88A 110.4 . . ?
C87 C88 H88B 110.4 . . ?
C102 C103 H10Q 111.2 . . ?
C102 C103 H10R 111.2 . . ?
C104 C103 C102 103.00(18) . . ?
C104 C103 H10Q 111.2 . . ?
C104 C103 H10R 111.2 . . ?
H10Q C103 H10R 109.1 . . ?
O5 C89 H89A 110.7 . . ?
O5 C89 H89B 110.7 . . ?
O5 C89 C90 105.2(2) . . ?
H89A C89 H89B 108.8 . . ?
C90 C89 H89A 110.7 . . ?
C90 C89 H89B 110.7 . . ?
O7 C97 H97A 110.6 . . ?
O7 C97 H97B 110.6 . . ?
O7 C97 C98 105.9(3) . . ?
H97A C97 H97B 108.7 . . ?
C98 C97 H97A 110.6 . . ?
C98 C97 H97B 110.6 . . ?
O1 C76 H76A 110.7 . . ?
O1 C76 H76B 110.7 . . ?
O1 C76 C75 105.1(3) . . ?
H76A C76 H76B 108.8 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 110.7 . . ?
C92 C91 H91A 111.1 . . ?
C92 C91 H91B 111.1 . . ?
C92 C91 C90 103.4(2) . . ?
H91A C91 H91B 109.1 . . ?
C90 C91 H91A 111.1 . . ?
C90 C91 H91B 111.1 . . ?
O6 C93 H93A 110.6 . . ?
O6 C93 H93B 110.6 . . ?
O6 C93 C94 105.8(12) . . ?
H93A C93 H93B 108.7 . . ?
C94 C93 H93A 110.6 . . ?
C94 C93 H93B 110.6 . . ?
O7 C100 H10S 111.1 . . ?
O7 C100 H10T 111.1 . . ?
O7 C100 C99 103.4(4) . . ?
H10S C100 H10T 109.0 . . ?
H10U C100 H10V 108.6 . . ?
C99 C100 H10S 111.1 . . ?
C99 C100 H10T 111.1 . . ?
O7X C100 H10U 110.3 . . ?
O7X C100 H10V 110.3 . . ?
O7X C100 C99X 106.9(7) . . ?
C99X C100 H10U 110.3 . . ?
C99X C100 H10V 110.3 . . ?
O11 C116 H11A 110.4 . . ?
O11 C116 H11B 110.4 . . ?
O11 C116 C115 106.5(3) . . ?
H11A C116 H11B 108.6 . . ?
C115 C116 H11A 110.4 . . ?
C115 C116 H11B 110.4 . . ?
C76 C75 H75A 111.3 . . ?
C76 C75 H75B 111.3 . . ?
C76 C75 C122 102.2(3) . . ?
H75A C75 H75B 109.2 . . ?
C122 C75 H75A 111.3 . . ?
C122 C75 H75B 111.3 . . ?
O6 C96 H96A 110.4 . . ?
O6 C96 H96B 110.4 . . ?
O6 C96 C95 106.6(10) . . ?
H96A C96 H96B 108.6 . . ?
C95 C96 H96A 110.4 . . ?
C95 C96 H96B 110.4 . . ?
O1 C121 H73A 110.5 . . ?
O1 C121 H73B 110.5 . . ?
O1 C121 C122 106.2(3) . . ?
H73A C121 H73B 108.7 . . ?
C122 C121 H73A 110.5 . . ?
C122 C121 H73B 110.5 . . ?
O10 C109 H10I 110.4 . . ?
O10 C109 H10J 110.4 . . ?
O10 C109 C110 106.9(8) . . ?
H10I C109 H10J 108.6 . . ?
C110 C109 H10I 110.4 . . ?
C110 C109 H10J 110.4 . . ?
C93 C94 H94A 111.7 . . ?
C93 C94 H94B 111.7 . . ?
C93 C94 C95 100.3(10) . . ?
H94A C94 H94B 109.5 . . ?
C95 C94 H94A 111.7 . . ?
C95 C94 H94B 111.7 . . ?
O3 C84 C83 105.1(3) . . ?
O3 C84 H84A 110.7 . . ?
O3 C84 H84B 110.7 . . ?
C83 C84 H84A 110.7 . . ?
C83 C84 H84B 110.7 . . ?
H84A C84 H84B 108.8 . . ?
C100 C99 H99A 111.1 . . ?
C100 C99 H99B 111.1 . . ?
C100 C99 C98 103.6(5) . . ?
H99A C99 H99B 109.0 . . ?
C98 C99 H99A 111.1 . . ?
C98 C99 H99B 111.1 . . ?
C109 C110 H11C 111.5 . . ?
C109 C110 H11D 111.5 . . ?
C109 C110 C111 101.2(7) . . ?
H11C C110 H11D 109.3 . . ?
C111 C110 H11C 111.5 . . ?
C111 C110 H11D 111.5 . . ?
C96 C95 C94 103.7(10) . . ?
C96 C95 H95A 111.0 . . ?
C96 C95 H95B 111.0 . . ?
C94 C95 H95A 111.0 . . ?
C94 C95 H95B 111.0 . . ?
H95A C95 H95B 109.0 . . ?
C89 C90 C91 102.7(2) . . ?
C89 C90 H90A 111.2 . . ?
C89 C90 H90B 111.2 . . ?
C91 C90 H90A 111.2 . . ?
C91 C90 H90B 111.2 . . ?
H90A C90 H90B 109.1 . . ?
O11 C113 H11E 110.8 . . ?
O11 C113 H11F 110.8 . . ?
O11 C113 C114 104.7(3) . . ?
H11E C113 H11F 108.9 . . ?
C114 C113 H11E 110.8 . . ?
C114 C113 H11F 110.8 . . ?
C85 C86 H86A 110.8 . . ?
C85 C86 H86B 110.8 . . ?
H86A C86 H86B 108.9 . . ?
C87 C86 C85 104.7(4) . . ?
C87 C86 H86A 110.8 . . ?
C87 C86 H86B 110.8 . . ?
C88 C87 H87A 110.5 . . ?
C88 C87 H87B 110.5 . . ?
C86 C87 C88 106.3(3) . . ?
C86 C87 H87A 110.5 . . ?
C86 C87 H87B 110.5 . . ?
H87A C87 H87B 108.7 . . ?
H11G C119 H11H 108.7 . . ?
C120 C119 H11G 110.5 . . ?
C120 C119 H11H 110.5 . . ?
C120 C119 C118 106.1(3) . . ?
C118 C119 H11G 110.5 . . ?
C118 C119 H11H 110.5 . . ?
C113 C114 H11I 111.2 . . ?
C113 C114 H11J 111.2 . . ?
C113 C114 C115 102.8(3) . . ?
H11I C114 H11J 109.1 . . ?
C115 C114 H11I 111.2 . . ?
C115 C114 H11J 111.2 . . ?
O12 C120 C119 107.1(3) . . ?
O12 C120 H12A 110.3 . . ?
O12 C120 H12B 110.3 . . ?
C119 C120 H12A 110.3 . . ?
C119 C120 H12B 110.3 . . ?
H12A C120 H12B 108.6 . . ?
C116 C115 C114 101.3(3) . . ?
C116 C115 H11K 111.5 . . ?
C116 C115 H11L 111.5 . . ?
C114 C115 H11K 111.5 . . ?
C114 C115 H11L 111.5 . . ?
H11K C115 H11L 109.3 . . ?
C75 C122 H74A 111.4 . . ?
C75 C122 H74B 111.4 . . ?
C121 C122 C75 102.0(3) . . ?
C121 C122 H74A 111.4 . . ?
C121 C122 H74B 111.4 . . ?
H74A C122 H74B 109.2 . . ?
O4 Li2 C43 110.6(2) . . ?
O4 Li2 C45 133.5(2) . . ?
O4 Li2 C73 102.4(2) . . ?
O4 Li2 C44 141.5(2) . . ?
O4 Li2 C46 99.38(18) . . ?
O3 Li2 O4 100.7(2) . . ?
O3 Li2 C43 141.8(2) . . ?
O3 Li2 C45 109.33(17) . . ?
O3 Li2 C73 119.93(19) . . ?
O3 Li2 C44 117.84(18) . . ?
O3 Li2 C46 120.97(18) . . ?
C43 Li2 C73 33.22(6) . . ?
C43 Li2 C44 35.40(7) . . ?
C43 Li2 C46 75.55(10) . . ?
C45 Li2 C43 63.19(9) . . ?
C45 Li2 C73 92.53(11) . . ?
C45 Li2 C44 33.91(7) . . ?
C45 Li2 C46 34.54(7) . . ?
C44 Li2 C73 59.38(9) . . ?
C44 Li2 C46 61.74(9) . . ?
C46 Li2 C73 108.69(13) . . ?
O4X Li2 C43 105.4(10) . . ?
O4X Li2 C45 132.0(6) . . ?
O4X Li2 C73 97.9(10) . . ?
O4X Li2 C44 136.7(9) . . ?
O4X Li2 C46 98.5(6) . . ?
O3X Li2 C43 142.1(4) . . ?
O3X Li2 C45 98.6(3) . . ?
O3X Li2 C73 127.7(4) . . ?
O3X Li2 C44 112.1(4) . . ?
O3X Li2 C46 109.0(4) . . ?
O3X Li2 O4X 110.7(10) . . ?
C110 C111 H11M 109.4 . . ?
C110 C111 H11N 109.4 . . ?
H11M C111 H11N 108.0 . . ?
C112 C111 C110 111.2(6) . . ?
C112 C111 H11M 109.4 . . ?
C112 C111 H11N 109.4 . . ?
O12 C117 H11O 110.2 . . ?
O12 C117 H11P 110.2 . . ?
O12 C117 C118 107.7(3) . . ?
H11O C117 H11P 108.5 . . ?
C118 C117 H11O 110.2 . . ?
C118 C117 H11P 110.2 . . ?
O5 Li3 O7X 103.5(3) . . ?
O8 Li3 O5 121.32(19) . . ?
O8 Li3 O6 111.2(10) . . ?
O8 Li3 O7 100.5(2) . . ?
O8 Li3 O7X 112.4(3) . . ?
O8 Li3 O6X 108.7(4) . . ?
O6 Li3 O5 106.0(9) . . ?
O6 Li3 O7 116.2(7) . . ?
O7 Li3 O5 101.8(2) . . ?
O6X Li3 O5 110.8(4) . . ?
O6X Li3 O7X 97.5(4) . . ?
O2 Li1 O1 99.1(2) . . ?
O2 Li1 C60 98.93(16) . . ?
O2 Li1 C72 130.8(2) . . ?
O2 Li1 C9 124.81(16) . . ?
O2 Li1 C10 111.88(16) . . ?
O2 Li1 C8 152.52(19) . . ?
O2 Li1 C11 120.12(17) . . ?
O1 Li1 C60 126.0(2) . . ?
O1 Li1 C72 104.4(2) . . ?
O1 Li1 C9 132.8(2) . . ?
O1 Li1 C10 117.6(2) . . ?
O1 Li1 C8 107.0(2) . . ?
O1 Li1 C11 85.65(18) . . ?
C60 Li1 C11 125.81(14) . . ?
C72 Li1 C60 33.23(7) . . ?
C72 Li1 C8 33.79(7) . . ?
C72 Li1 C11 104.43(14) . . ?
C9 Li1 C60 68.12(10) . . ?
C9 Li1 C72 61.47(10) . . ?
C9 Li1 C10 34.68(7) . . ?
C9 Li1 C8 35.76(7) . . ?
C9 Li1 C11 59.13(10) . . ?
C10 Li1 C60 101.56(12) . . ?
C10 Li1 C72 94.45(13) . . ?
C10 Li1 C8 63.00(10) . . ?
C10 Li1 C11 31.98(7) . . ?
C8 Li1 C60 58.70(9) . . ?
C8 Li1 C11 71.14(11) . . ?
O1X Li1 O2 89.3(3) . . ?
O1X Li1 C60 121.4(4) . . ?
O1X Li1 C72 106.2(3) . . ?
O1X Li1 C9 144.3(3) . . ?
O1X Li1 C10 128.7(3) . . ?
O1X Li1 C8 115.4(3) . . ?
O1X Li1 C11 96.8(3) . . ?
C119 C118 H11Q 110.7 . . ?
C119 C118 H11R 110.7 . . ?
C117 C118 C119 105.1(3) . . ?
C117 C118 H11Q 110.7 . . ?
C117 C118 H11R 110.7 . . ?
H11Q C118 H11R 108.8 . . ?
O10 C112 H11S 109.9 . . ?
O10 C112 H11T 109.9 . . ?
C111 C112 O10 109.1(6) . . ?
C111 C112 H11S 109.9 . . ?
C111 C112 H11T 109.9 . . ?
H11S C112 H11T 108.3 . . ?
C97 C98 H98A 112.5 . . ?
C97 C98 H98B 112.5 . . ?
C99 C98 C97 96.1(4) . . ?
C99 C98 H98A 112.5 . . ?
C99 C98 H98B 112.5 . . ?
H98A C98 H98B 110.1 . . ?
O9 Li4 O10 107.3(5) . . ?
O11 Li4 O9 108.1(4) . . ?
O11 Li4 O10 108.1(4) . . ?
O11 Li4 O12 107.8(4) . . ?
O12 Li4 O9 112.7(3) . . ?
O12 Li4 O10 112.6(4) . . ?
C19Y O12X C22Y 110.6(5) . . ?
C19Y O12X Li4X 110.4(7) . . ?
C22Y O12X Li4X 133.2(6) . . ?
O12X C19Y H19A 111.0 . . ?
O12X C19Y H19B 111.0 . . ?
O12X C19Y C20Y 104.0(5) . . ?
H19A C19Y H19B 109.0 . . ?
C20Y C19Y H19A 111.0 . . ?
C20Y C19Y H19B 111.0 . . ?
O12X C22Y H22A 111.5 . . ?
O12X C22Y H22B 111.5 . . ?
O12X C22Y C21Y 101.4(5) . . ?
H22A C22Y H22B 109.3 . . ?
C21Y C22Y H22A 111.5 . . ?
C21Y C22Y H22B 111.5 . . ?
C19Y C20Y H20A 112.3 . . ?
C19Y C20Y H20B 112.3 . . ?
H20A C20Y H20B 109.9 . . ?
C21Y C20Y C19Y 97.5(6) . . ?
C21Y C20Y H20A 112.3 . . ?
C21Y C20Y H20B 112.3 . . ?
C22Y C21Y H21A 110.9 . . ?
C22Y C21Y H21B 110.9 . . ?
C20Y C21Y C22Y 104.1(5) . . ?
C20Y C21Y H21A 110.9 . . ?
C20Y C21Y H21B 110.9 . . ?
H21A C21Y H21B 109.0 . . ?
C11Y O10X Li4X 124.3(11) . . ?
C14Y O10X C11Y 107.0(7) . . ?
C14Y O10X Li4X 128.7(10) . . ?
O10X C11Y H11U 110.4 . . ?
O10X C11Y H11V 110.4 . . ?
O10X C11Y C12Y 106.7(9) . . ?
H11U C11Y H11V 108.6 . . ?
C12Y C11Y H11U 110.4 . . ?
C12Y C11Y H11V 110.4 . . ?
C11Y C12Y H12C 110.7 . . ?
C11Y C12Y H12D 110.7 . . ?
H12C C12Y H12D 108.8 . . ?
C13Y C12Y C11Y 105.4(9) . . ?
C13Y C12Y H12C 110.7 . . ?
C13Y C12Y H12D 110.7 . . ?
C12Y C13Y H13A 110.4 . . ?
C12Y C13Y H13B 110.4 . . ?
H13A C13Y H13B 108.6 . . ?
C14Y C13Y C12Y 106.6(7) . . ?
C14Y C13Y H13A 110.4 . . ?
C14Y C13Y H13B 110.4 . . ?
O10X C14Y H14A 108.9 . . ?
O10X C14Y H14B 108.9 . . ?
C13Y C14Y O10X 113.4(7) . . ?
C13Y C14Y H14A 108.9 . . ?
C13Y C14Y H14B 108.9 . . ?
H14A C14Y H14B 107.7 . . ?
C100 O7X Li3 127.3(5) . . ?
C100 O7X C97X 109.2(6) . . ?
C97X O7X Li3 120.3(6) . . ?
O7X C97X H97C 111.3 . . ?
O7X C97X H97D 111.3 . . ?
O7X C97X C98X 102.4(7) . . ?
H97C C97X H97D 109.2 . . ?
C98X C97X H97C 111.3 . . ?
C98X C97X H97D 111.3 . . ?
C100 C99X H99C 111.8 . . ?
C100 C99X H99D 111.8 . . ?
C100 C99X C98X 99.7(8) . . ?
H99C C99X H99D 109.6 . . ?
C98X C99X H99C 111.8 . . ?
C98X C99X H99D 111.8 . . ?
C97X C98X H98C 113.2 . . ?
C97X C98X H98D 113.2 . . ?
C99X C98X C97X 92.7(8) . . ?
C99X C98X H98C 113.2 . . ?
C99X C98X H98D 113.2 . . ?
H98C C98X H98D 110.5 . . ?
C76X O1X Li1 113.3(7) . . ?
C73X O1X Li1 127.6(7) . . ?
C73X O1X C76X 111.0(7) . . ?
O1X C76X H76C 110.7 . . ?
O1X C76X H76D 110.7 . . ?
O1X C76X C75X 105.2(7) . . ?
H76C C76X H76D 108.8 . . ?
C75X C76X H76C 110.7 . . ?
C75X C76X H76D 110.7 . . ?
C76X C75X H75C 111.7 . . ?
C76X C75X H75D 111.7 . . ?
C76X C75X C74X 100.4(7) . . ?
H75C C75X H75D 109.5 . . ?
C74X C75X H75C 111.7 . . ?
C74X C75X H75D 111.7 . . ?
O1X C73X H73C 111.1 . . ?
O1X C73X H73D 111.1 . . ?
O1X C73X C74X 103.3(7) . . ?
H73C C73X H73D 109.1 . . ?
C74X C73X H73C 111.1 . . ?
C74X C73X H73D 111.1 . . ?
C75X C74X H74C 111.3 . . ?
C75X C74X H74D 111.3 . . ?
C73X C74X C75X 102.1(6) . . ?
C73X C74X H74C 111.3 . . ?
C73X C74X H74D 111.3 . . ?
H74C C74X H74D 109.2 . . ?
C85X O4X Li2 127.9(13) . . ?
C85X O4X C88X 103.9(14) . . ?
C88X O4X Li2 125.7(14) . . ?
O4X C85X H85C 110.1 . . ?
O4X C85X H85D 110.1 . . ?
O4X C85X C86X 108.1(12) . . ?
H85C C85X H85D 108.4 . . ?
C86X C85X H85C 110.1 . . ?
C86X C85X H85D 110.1 . . ?
O4X C88X H88C 110.9 . . ?
O4X C88X H88D 110.9 . . ?
O4X C88X C87X 104.4(11) . . ?
H88C C88X H88D 108.9 . . ?
C87X C88X H88C 110.9 . . ?
C87X C88X H88D 110.9 . . ?
C85X C86X H86C 110.5 . . ?
C85X C86X H86D 110.5 . . ?
H86C C86X H86D 108.6 . . ?
C87X C86X C85X 106.4(12) . . ?
C87X C86X H86C 110.5 . . ?
C87X C86X H86D 110.5 . . ?
C88X C87X H87C 109.8 . . ?
C88X C87X H87D 109.8 . . ?
C86X C87X C88X 109.2(12) . . ?
C86X C87X H87C 109.8 . . ?
C86X C87X H87D 109.8 . . ?
H87C C87X H87D 108.3 . . ?
C15Y O11X C18Y 108.8(8) . . ?
C15Y O11X Li4X 118.7(8) . . ?
C18Y O11X Li4X 129.4(8) . . ?
O11X C15Y H15A 109.5 . . ?
O11X C15Y H15B 109.5 . . ?
O11X C15Y C16Y 110.6(10) . . ?
H15A C15Y H15B 108.1 . . ?
C16Y C15Y H15A 109.5 . . ?
C16Y C15Y H15B 109.5 . . ?
O11X C18Y H18A 110.9 . . ?
O11X C18Y H18B 110.9 . . ?
O11X C18Y C17Y 104.1(8) . . ?
H18A C18Y H18B 109.0 . . ?
C17Y C18Y H18A 110.9 . . ?
C17Y C18Y H18B 110.9 . . ?
C18Y C17Y H17A 110.2 . . ?
C18Y C17Y H17B 110.2 . . ?
C18Y C17Y C16Y 107.4(8) . . ?
H17A C17Y H17B 108.5 . . ?
C16Y C17Y H17A 110.2 . . ?
C16Y C17Y H17B 110.2 . . ?
C15Y C16Y C17Y 99.0(9) . . ?
C15Y C16Y H16A 112.0 . . ?
C15Y C16Y H16B 112.0 . . ?
C17Y C16Y H16A 112.0 . . ?
C17Y C16Y H16B 112.0 . . ?
H16A C16Y H16B 109.7 . . ?
H84C C84X H84D 109.1 . . ?
O3X C84X H84C 111.2 . . ?
O3X C84X H84D 111.2 . . ?
O3X C84X C83X 102.8(8) . . ?
C83X C84X H84C 111.2 . . ?
C83X C84X H84D 111.2 . . ?
C84X O3X Li2 125.6(8) . . ?
C84X O3X C81X 105.0(11) . . ?
C81X O3X Li2 129.2(11) . . ?
O3X C81X H81C 110.8 . . ?
O3X C81X H81D 110.8 . . ?
O3X C81X C82X 104.6(11) . . ?
H81C C81X H81D 108.9 . . ?
C82X C81X H81C 110.8 . . ?
C82X C81X H81D 110.8 . . ?
C81X C82X H82C 110.9 . . ?
C81X C82X H82D 110.9 . . ?
H82C C82X H82D 108.9 . . ?
C83X C82X C81X 104.2(11) . . ?
C83X C82X H82C 110.9 . . ?
C83X C82X H82D 110.9 . . ?
C84X C83X H83C 110.8 . . ?
C84X C83X H83D 110.8 . . ?
C82X C83X C84X 104.5(10) . . ?
C82X C83X H83C 110.8 . . ?
C82X C83X H83D 110.8 . . ?
H83C C83X H83D 108.9 . . ?
O12X Li4X O9 116.1(9) . . ?
O12X Li4X O11X 105.6(10) . . ?
O10X Li4X O9 133.2(13) . . ?
O10X Li4X O12X 96.0(9) . . ?
O10X Li4X O11X 105.7(11) . . ?
O11X Li4X O9 97.7(9) . . ?
C93X O6X Li3 128.6(6) . . ?
C93X O6X C96X 105.3(4) . . ?
C96X O6X Li3 125.4(6) . . ?
O6X C93X H93C 111.0 . . ?
O6X C93X H93D 111.0 . . ?
O6X C93X C94X 104.0(5) . . ?
H93C C93X H93D 109.0 . . ?
C94X C93X H93C 111.0 . . ?
C94X C93X H93D 111.0 . . ?
O6X C96X H96C 111.1 . . ?
O6X C96X H96D 111.1 . . ?
O6X C96X C95X 103.2(6) . . ?
H96C C96X H96D 109.1 . . ?
C95X C96X H96C 111.1 . . ?
C95X C96X H96D 111.1 . . ?
C93X C94X H94C 110.8 . . ?
C93X C94X H94D 110.8 . . ?
C93X C94X C95X 104.6(4) . . ?
H94C C94X H94D 108.9 . . ?
C95X C94X H94C 110.8 . . ?
C95X C94X H94D 110.8 . . ?
C96X C95X H95C 110.8 . . ?
C96X C95X H95D 110.8 . . ?
C94X C95X C96X 104.6(4) . . ?
C94X C95X H95C 110.8 . . ?
C94X C95X H95D 110.8 . . ?
H95C C95X H95D 108.9 . . ?

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
O2 C80 C79 C78 -34.7(2) . . . . ?
O2 C77 C78 C79 -19.8(2) . . . . ?
O4 C85 C86 C87 28.1(8) . . . . ?
O4 C88 C87 C86 25.0(5) . . . . ?
O3 C81 C82 C83 26.2(9) . . . . ?
O5 C92 C91 C90 21.3(3) . . . . ?
O5 C89 C90 C91 34.6(3) . . . . ?
O8 C101 C102 C103 -8.1(2) . . . . ?
O8 C104 C103 C102 -36.1(2) . . . . ?
O1 C76 C75 C122 -34.8(4) . . . . ?
O1 C121 C122 C75 -29.3(4) . . . . ?
O6 C93 C94 C95 43(2) . . . . ?
O6 C96 C95 C94 7(2) . . . . ?
O7 C97 C98 C99 -36.3(5) . . . . ?
O7 C100 C99 C98 -38.9(6) . . . . ?
C51 C52 C59 C16 -18.5(2) . . . . ?
C51 C52 C59 C60 169.39(14) . . . . ?
C51 C24 C25 C73 -26.5(2) . . . . ?
C51 C24 C25 C26 153.04(16) . . . . ?
O11 C116 C115 C114 26.9(4) . . . . ?
O11 C113 C114 C115 35.2(4) . . . . ?
C53 C52 C59 C16 148.60(15) . . . . ?
C53 C52 C59 C60 -23.5(2) . . . . ?
C53 C58 C57 C56 0.2(3) . . . . ?
C53 C54 C55 C56 0.9(3) . . . . ?
C43 C73 C25 C24 23.1(2) . . . . ?
C43 C73 C25 C26 -156.44(15) . . . . ?
C43 C73 C74 C36 -13.0(2) . . . . ?
C43 C73 C74 C32 164.89(15) . . . . ?
C43 C42 C37 C36 -3.5(2) . . . . ?
C43 C42 C37 C38 177.31(16) . . . . ?
C43 C42 C41 C40 -177.23(17) . . . . ?
C43 Li2 O3X C84X -168.3(5) . . . . ?
C43 Li2 O3X C81X 6(2) . . . . ?
C50 C45 C44 C51 -8.2(2) . . . . ?
C50 C45 C44 C43 -167.99(15) . . . . ?
C50 C45 C44 Li2 -114.61(17) . . . . ?
C50 C45 C46 C47 5.8(2) . . . . ?
C50 C45 C46 Li2 115.25(15) . . . . ?
C50 C49 C48 C47 2.0(3) . . . . ?
C45 C50 C49 C48 0.3(3) . . . . ?
C45 C46 C47 C48 -4.0(3) . . . . ?
C45 Li2 O3X C84X -111.6(8) . . . . ?
C45 Li2 O3X C81X 62.6(19) . . . . ?
C52 C51 C24 C17 -6.0(2) . . . . ?
C52 C51 C24 C25 169.37(14) . . . . ?
C52 C51 C44 C43 -134.49(16) . . . . ?
C52 C51 C44 C45 64.2(2) . . . . ?
C52 C51 C44 Li2 145.78(15) . . . . ?
C52 C53 C58 C57 -172.83(15) . . . . ?
C52 C53 C54 C55 171.57(16) . . . . ?
C52 C59 C16 C17 -5.3(2) . . . . ?
C52 C59 C16 C9 -178.17(14) . . . . ?
C52 C59 C60 C61 -31.4(2) . . . . ?
C52 C59 C60 C72 142.88(16) . . . . ?
C52 C59 C60 Li1 -147.08(15) . . . . ?
C58 C53 C52 C51 125.67(16) . . . . ?
C58 C53 C52 C59 -41.3(2) . . . . ?
C58 C53 C54 C55 -1.5(2) . . . . ?
C58 C57 C56 C55 -0.9(3) . . . . ?
C59 C16 C9 C10 -122.11(18) . . . . ?
C59 C16 C9 C8 42.8(2) . . . . ?
C59 C16 C9 Li1 -38.54(19) . . . . ?
C59 C60 C72 C71 -155.78(15) . . . . ?
C59 C60 C72 C8 26.2(2) . . . . ?
C59 C60 C72 Li1 90.34(15) . . . . ?
C61 C62 C63 C64 0.2(3) . . . . ?
C61 C60 C72 C71 19.0(2) . . . . ?
C61 C60 C72 C8 -158.95(15) . . . . ?
C61 C60 C72 Li1 -94.86(16) . . . . ?
C61 C66 C67 C71 13.5(2) . . . . ?
C61 C66 C67 C68 -168.48(16) . . . . ?
C61 C66 C65 C64 3.8(3) . . . . ?
C62 C61 C60 C59 -18.1(2) . . . . ?
C62 C61 C60 C72 167.63(15) . . . . ?
C62 C61 C60 Li1 95.66(17) . . . . ?
C62 C61 C66 C67 176.06(15) . . . . ?
C62 C61 C66 C65 -5.5(2) . . . . ?
C62 C63 C64 C65 -2.2(3) . . . . ?
C73 C43 C44 C51 -43.84(19) . . . . ?
C73 C43 C44 C45 117.49(17) . . . . ?
C73 C43 C44 Li2 64.55(14) . . . . ?
C73 C43 C42 C37 -7.5(2) . . . . ?
C73 C43 C42 C41 170.92(15) . . . . ?
C73 C25 C26 C31 -11.2(2) . . . . ?
C73 C25 C26 C27 163.15(16) . . . . ?
C73 C74 C36 C37 1.9(2) . . . . ?
C73 C74 C36 C35 -178.62(15) . . . . ?
C73 C74 C32 C31 -5.7(2) . . . . ?
C73 C74 C32 C33 176.54(15) . . . . ?
C73 Li2 O3X C84X 148.4(7) . . . . ?
C73 Li2 O3X C81X -37(2) . . . . ?
C17 C24 C25 C73 148.56(16) . . . . ?
C17 C24 C25 C26 -31.9(2) . . . . ?
C17 C16 C9 C10 65.4(2) . . . . ?
C17 C16 C9 C8 -129.70(17) . . . . ?
C17 C16 C9 Li1 149.01(16) . . . . ?
C17 C18 C23 C22 -166.45(18) . . . . ?
C17 C18 C19 C20 166.05(19) . . . . ?
C24 C51 C52 C53 -142.82(15) . . . . ?
C24 C51 C52 C59 24.3(2) . . . . ?
C24 C51 C44 C43 40.25(19) . . . . ?
C24 C51 C44 C45 -121.08(16) . . . . ?
C24 C51 C44 Li2 -39.48(18) . . . . ?
C24 C17 C16 C59 23.7(2) . . . . ?
C24 C17 C16 C9 -164.02(15) . . . . ?
C24 C17 C18 C23 -46.0(2) . . . . ?
C24 C17 C18 C19 144.13(18) . . . . ?
C24 C25 C26 C31 169.21(15) . . . . ?
C24 C25 C26 C27 -16.4(3) . . . . ?
C44 C51 C52 C53 31.8(2) . . . . ?
C44 C51 C52 C59 -161.12(15) . . . . ?
C44 C51 C24 C17 179.00(14) . . . . ?
C44 C51 C24 C25 -5.7(2) . . . . ?
C44 C43 C73 C25 12.3(2) . . . . ?
C44 C43 C73 C74 -165.23(14) . . . . ?
C44 C43 C73 Li2 -62.55(14) . . . . ?
C44 C43 C42 C37 173.55(15) . . . . ?
C44 C43 C42 C41 -8.0(3) . . . . ?
C44 C45 C46 C47 -169.70(16) . . . . ?
C44 C45 C46 Li2 -60.27(16) . . . . ?
C44 Li2 O3X C84X -144.0(7) . . . . ?
C44 Li2 O3X C81X 30(2) . . . . ?
C16 C59 C60 C61 156.40(15) . . . . ?
C16 C59 C60 C72 -29.3(2) . . . . ?
C16 C59 C60 Li1 40.75(17) . . . . ?
C16 C17 C24 C51 -17.9(2) . . . . ?
C16 C17 C24 C25 167.00(15) . . . . ?
C16 C17 C18 C23 119.05(18) . . . . ?
C16 C17 C18 C19 -50.9(2) . . . . ?
C16 C9 C10 C15 -5.1(3) . . . . ?
C16 C9 C10 C11 171.82(16) . . . . ?
C16 C9 C10 Li1 101.54(17) . . . . ?
C16 C9 C8 C72 -46.06(19) . . . . ?
C16 C9 C8 C7 131.59(16) . . . . ?
C16 C9 C8 Li1 -103.23(16) . . . . ?
C25 C73 C74 C36 169.50(15) . . . . ?
C25 C73 C74 C32 -12.6(2) . . . . ?
C25 C26 C31 C32 -6.8(2) . . . . ?
C25 C26 C31 C30 169.78(16) . . . . ?
C25 C26 C27 C28 -170.06(17) . . . . ?
C46 C45 C44 C51 166.85(15) . . . . ?
C46 C45 C44 C43 7.1(2) . . . . ?
C46 C45 C44 Li2 60.47(16) . . . . ?
C46 C47 C48 C49 -0.1(3) . . . . ?
C46 Li2 O3X C84X -77.6(9) . . . . ?
C46 Li2 O3X C81X 96.6(19) . . . . ?
C74 C73 C25 C24 -159.38(14) . . . . ?
C74 C73 C25 C26 21.0(2) . . . . ?
C74 C36 C37 C42 6.2(2) . . . . ?
C74 C36 C37 C38 -174.64(16) . . . . ?
C74 C36 C35 C34 0.5(3) . . . . ?
C74 C32 C31 C26 15.4(2) . . . . ?
C74 C32 C31 C30 -161.18(17) . . . . ?
C74 C32 C33 C34 3.7(3) . . . . ?
C36 C74 C32 C31 172.15(15) . . . . ?
C36 C74 C32 C33 -5.6(2) . . . . ?
C36 C37 C38 C39 -178.64(18) . . . . ?
C36 C35 C34 C33 -2.5(3) . . . . ?
C60 C59 C16 C17 167.30(14) . . . . ?
C60 C59 C16 C9 -5.6(2) . . . . ?
C60 C61 C62 C63 -172.74(16) . . . . ?
C60 C61 C66 C67 -7.5(2) . . . . ?
C60 C61 C66 C65 170.98(16) . . . . ?
C60 C72 C71 C67 -13.1(2) . . . . ?
C60 C72 C71 C1 168.63(15) . . . . ?
C60 C72 C8 C9 11.8(2) . . . . ?
C60 C72 C8 C7 -166.00(15) . . . . ?
C60 C72 C8 Li1 66.94(16) . . . . ?
C26 C31 C30 C29 2.0(3) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C54 C53 C52 C51 -47.4(2) . . . . ?
C54 C53 C52 C59 145.67(16) . . . . ?
C54 C53 C58 C57 0.9(2) . . . . ?
C54 C55 C56 C57 0.3(3) . . . . ?
C72 C71 C67 C66 -3.4(2) . . . . ?
C72 C71 C67 C68 178.57(15) . . . . ?
C72 C71 C1 C2 1.4(2) . . . . ?
C72 C71 C1 C70 -179.36(16) . . . . ?
C72 C8 C7 C2 -6.9(2) . . . . ?
C72 C8 C7 C6 170.13(16) . . . . ?
C42 C43 C73 C25 -166.76(15) . . . . ?
C42 C43 C73 C74 15.8(2) . . . . ?
C42 C43 C73 Li2 118.44(16) . . . . ?
C42 C43 C44 C51 135.11(16) . . . . ?
C42 C43 C44 C45 -63.5(2) . . . . ?
C42 C43 C44 Li2 -116.50(17) . . . . ?
C42 C37 C38 C39 0.5(3) . . . . ?
C42 C41 C40 C39 -0.6(3) . . . . ?
C66 C61 C62 C63 3.6(2) . . . . ?
C66 C61 C60 C59 165.66(15) . . . . ?
C66 C61 C60 C72 -8.6(2) . . . . ?
C66 C61 C60 Li1 -80.58(17) . . . . ?
C66 C67 C68 C69 -176.47(17) . . . . ?
C66 C65 C64 C63 0.2(3) . . . . ?
C37 C36 C35 C34 -179.99(16) . . . . ?
C37 C42 C41 C40 1.3(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C9 C10 C15 C14 175.78(18) . . . . ?
C9 C10 C11 C12 -175.31(19) . . . . ?
C9 C10 C11 Li1 -62.52(17) . . . . ?
C9 C8 C7 C2 175.55(16) . . . . ?
C9 C8 C7 C6 -7.4(3) . . . . ?
C71 C72 C8 C9 -166.18(14) . . . . ?
C71 C72 C8 C7 16.0(2) . . . . ?
C71 C72 C8 Li1 -111.06(16) . . . . ?
C71 C67 C68 C69 1.5(3) . . . . ?
C71 C1 C2 C7 7.5(2) . . . . ?
C71 C1 C2 C3 -172.32(17) . . . . ?
C71 C1 C70 C69 0.1(3) . . . . ?
C32 C74 C36 C37 -175.99(15) . . . . ?
C32 C74 C36 C35 3.5(2) . . . . ?
C32 C31 C30 C29 178.65(19) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C67 C66 C65 C64 -177.79(17) . . . . ?
C67 C71 C1 C2 -176.79(15) . . . . ?
C67 C71 C1 C70 2.4(2) . . . . ?
C67 C68 C69 C70 1.0(3) . . . . ?
C18 C17 C24 C51 146.97(15) . . . . ?
C18 C17 C24 C25 -28.1(2) . . . . ?
C18 C17 C16 C59 -141.55(15) . . . . ?
C18 C17 C16 C9 30.7(2) . . . . ?
C18 C23 C22 C21 -1.3(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C41 C42 C37 C36 177.97(15) . . . . ?
C41 C42 C37 C38 -1.2(2) . . . . ?
C41 C40 C39 C38 -0.2(3) . . . . ?
C31 C26 C27 C28 4.5(3) . . . . ?
C31 C32 C33 C34 -173.93(17) . . . . ?
C31 C30 C29 C28 1.6(3) . . . . ?
C27 C26 C31 C32 178.43(15) . . . . ?
C27 C26 C31 C30 -4.9(2) . . . . ?
C27 C28 C29 C30 -2.2(3) . . . . ?
C10 C9 C8 C72 118.88(17) . . . . ?
C10 C9 C8 C7 -63.5(2) . . . . ?
C10 C9 C8 Li1 61.71(17) . . . . ?
C10 C15 C14 C13 -0.1(3) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C1 C71 C67 C66 174.90(15) . . . . ?
C1 C71 C67 C68 -3.2(2) . . . . ?
C1 C2 C7 C8 -4.9(2) . . . . ?
C1 C2 C7 C6 177.97(16) . . . . ?
C1 C2 C3 C4 -179.81(19) . . . . ?
C1 C70 C69 C68 -1.8(3) . . . . ?
C23 C18 C19 C20 -3.8(3) . . . . ?
C23 C22 C21 C20 -2.5(4) . . . . ?
C8 C72 C71 C67 164.85(15) . . . . ?
C8 C72 C71 C1 -13.4(2) . . . . ?
C8 C9 C10 C15 -168.44(16) . . . . ?
C8 C9 C10 C11 8.4(3) . . . . ?
C8 C9 C10 Li1 -61.84(17) . . . . ?
C8 C7 C6 C5 -174.04(17) . . . . ?
C65 C66 C67 C71 -164.90(16) . . . . ?
C65 C66 C67 C68 13.1(3) . . . . ?
C2 C1 C70 C69 179.23(17) . . . . ?
C2 C7 C6 C5 3.1(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C49 C50 C45 C44 171.53(17) . . . . ?
C49 C50 C45 C46 -4.0(2) . . . . ?
C49 C50 C45 Li2 81.3(2) . . . . ?
C7 C2 C3 C4 0.3(3) . . . . ?
C7 C6 C5 C4 -2.0(3) . . . . ?
C35 C36 C37 C42 -173.23(16) . . . . ?
C35 C36 C37 C38 5.9(3) . . . . ?
C81 O3 C84 C83 -21.2(7) . . . . ?
C81 C82 C83 C84 -37.6(7) . . . . ?
C15 C10 C11 C12 1.9(3) . . . . ?
C15 C10 C11 Li1 114.64(17) . . . . ?
C15 C14 C13 C12 1.1(4) . . . . ?
C106 C107 C108 O9 32.15(18) . . . . ?
C107 C106 C105 O9 33.36(18) . . . . ?
C33 C32 C31 C26 -167.02(16) . . . . ?
C33 C32 C31 C30 16.4(3) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C19 C18 C23 C22 4.3(3) . . . . ?
C19 C20 C21 C22 2.9(4) . . . . ?
C11 C10 C15 C14 -1.4(3) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C105 O9 C108 C107 -11.79(19) . . . . ?
C105 C106 C107 C108 -39.47(17) . . . . ?
C70 C1 C2 C7 -171.61(17) . . . . ?
C70 C1 C2 C3 8.5(3) . . . . ?
C80 O2 C77 C78 -2.2(2) . . . . ?
C80 C79 C78 C77 33.0(2) . . . . ?
C108 O9 C105 C106 -13.92(19) . . . . ?
O10 C109 C110 C111 -0.6(18) . . . . ?
O12 C117 C118 C119 -20.8(6) . . . . ?
C3 C2 C7 C8 174.93(16) . . . . ?
C3 C2 C7 C6 -2.2(3) . . . . ?
C82 C83 C84 O3 36.5(4) . . . . ?
C85 O4 C88 C87 -6.5(7) . . . . ?
C85 C86 C87 C88 -32.4(6) . . . . ?
C77 O2 C80 C79 23.4(2) . . . . ?
C101 O8 C104 C103 32.2(2) . . . . ?
C101 O8 Li3 O5 40.4(3) . . . . ?
C101 O8 Li3 O6 165.9(7) . . . . ?
C101 O8 Li3 O7 -70.5(3) . . . . ?
C101 O8 Li3 O7X -82.8(4) . . . . ?
C101 O8 Li3 O6X 170.4(3) . . . . ?
C101 C102 C103 C104 26.6(2) . . . . ?
C104 O8 C101 C102 -15.0(2) . . . . ?
C104 O8 Li3 O5 -144.9(2) . . . . ?
C104 O8 Li3 O6 -19.3(7) . . . . ?
C104 O8 Li3 O7 104.2(2) . . . . ?
C104 O8 Li3 O7X 91.9(4) . . . . ?
C104 O8 Li3 O6X -14.8(4) . . . . ?
C92 O5 C89 C90 -22.0(3) . . . . ?
C92 C91 C90 C89 -33.8(3) . . . . ?
C88 O4 C85 C86 -12.6(9) . . . . ?
C89 O5 C92 C91 0.2(3) . . . . ?
C97 O7 C100 C99 14.8(5) . . . . ?
C76 O1 C121 C122 8.1(4) . . . . ?
C76 C75 C122 C121 38.9(4) . . . . ?
C93 O6 C96 C95 19(3) . . . . ?
C93 C94 C95 C96 -30(2) . . . . ?
C100 O7 C97 C98 14.8(4) . . . . ?
C100 C99 C98 C97 45.4(6) . . . . ?
C100 O7X C97X C98X -19.9(9) . . . . ?
C100 C99X C98X C97X -50.2(11) . . . . ?
C116 O11 C113 C114 -18.7(4) . . . . ?
C96 O6 C93 C94 -40(2) . . . . ?
C121 O1 C76 C75 17.0(4) . . . . ?
C109 O10 C112 C111 -14.0(15) . . . . ?
C109 C110 C111 C112 -8.0(14) . . . . ?
C84 O3 C81 C82 -3.3(9) . . . . ?
C110 C111 C112 O10 13.6(10) . . . . ?
C113 O11 C116 C115 -5.6(4) . . . . ?
C113 C114 C115 C116 -37.5(4) . . . . ?
C120 O12 C117 C118 26.5(5) . . . . ?
C120 C119 C118 C117 7.8(5) . . . . ?
Li2 O4 C85 C86 143.2(5) . . . . ?
Li2 O4 C88 C87 -163.5(4) . . . . ?
Li2 O3 C81 C82 169.7(5) . . . . ?
Li2 O3 C84 C83 166.9(3) . . . . ?
Li2 C43 C73 C25 74.81(16) . . . . ?
Li2 C43 C73 C74 -102.69(16) . . . . ?
Li2 C43 C44 C51 -108.39(14) . . . . ?
Li2 C43 C44 C45 52.95(15) . . . . ?
Li2 C43 C42 C37 83.63(19) . . . . ?
Li2 C43 C42 C41 -97.92(18) . . . . ?
Li2 C45 C44 C51 106.38(16) . . . . ?
Li2 C45 C44 C43 -53.38(15) . . . . ?
Li2 C45 C46 C47 -109.43(18) . . . . ?
Li2 C73 C25 C24 88.91(15) . . . . ?
Li2 C73 C25 C26 -90.68(15) . . . . ?
Li2 C73 C74 C36 -91.65(17) . . . . ?
Li2 C73 C74 C32 86.26(17) . . . . ?
Li2 C46 C47 C48 -86.3(2) . . . . ?
Li2 O4X C85X C86X -175(3) . . . . ?
Li2 O4X C88X C87X -173(2) . . . . ?
Li2 O3X C81X C82X 145.4(12) . . . . ?
C117 O12 C120 C119 -21.0(4) . . . . ?
Li3 O5 C92 C91 -157.3(2) . . . . ?
Li3 O5 C89 C90 132.8(2) . . . . ?
Li3 O8 C101 C102 160.41(19) . . . . ?
Li3 O8 C104 C103 -143.4(2) . . . . ?
Li3 O6 C93 C94 133(2) . . . . ?
Li3 O6 C96 C95 -156(2) . . . . ?
Li3 O7 C97 C98 -139.3(3) . . . . ?
Li3 O7 C100 C99 168.3(4) . . . . ?
Li3 O7X C97X C98X 141.5(7) . . . . ?
Li3 O6X C93X C94X 127.8(9) . . . . ?
Li3 O6X C96X C95X -131.0(9) . . . . ?
Li1 O2 C80 C79 177.48(18) . . . . ?
Li1 O2 C77 C78 -154.52(19) . . . . ?
Li1 O1 C76 C75 171.6(3) . . . . ?
Li1 O1 C121 C122 -144.5(4) . . . . ?
Li1 C60 C72 C71 113.89(17) . . . . ?
Li1 C60 C72 C8 -64.10(15) . . . . ?
Li1 C72 C71 C67 79.44(19) . . . . ?
Li1 C72 C71 C1 -98.81(19) . . . . ?
Li1 C72 C8 C9 -55.12(15) . . . . ?
Li1 C72 C8 C7 127.05(16) . . . . ?
Li1 C9 C10 C15 -106.60(18) . . . . ?
Li1 C9 C10 C11 70.28(19) . . . . ?
Li1 C9 C8 C72 57.16(16) . . . . ?
Li1 C9 C8 C7 -125.18(19) . . . . ?
Li1 C10 C15 C14 94.5(2) . . . . ?
Li1 C10 C11 C12 -112.8(2) . . . . ?
Li1 C8 C7 C2 84.3(2) . . . . ?
Li1 C8 C7 C6 -98.7(2) . . . . ?
Li1 C11 C12 C13 -76.5(3) . . . . ?
Li1 O1X C76X C75X -139.0(7) . . . . ?
Li1 O1X C73X C74X 160.7(7) . . . . ?
C118 C119 C120 O12 7.7(4) . . . . ?
C112 O10 C109 C110 8.4(19) . . . . ?
Li4 O9 C105 C106 149.3(3) . . . . ?
Li4 O9 C108 C107 -170.3(4) . . . . ?
Li4 O11 C116 C115 -154.8(3) . . . . ?
Li4 O11 C113 C114 124.3(4) . . . . ?
Li4 O10 C109 C110 -164.7(9) . . . . ?
Li4 O10 C112 C111 159.7(6) . . . . ?
Li4 O12 C120 C119 -179.2(5) . . . . ?
Li4 O12 C117 C118 -172.1(4) . . . . ?
O12X C19Y C20Y C21Y -35.4(8) . . . . ?
O12X C22Y C21Y C20Y -41.0(7) . . . . ?
C19Y O12X C22Y C21Y 17.0(8) . . . . ?
C19Y O12X Li4X O9 -36.4(14) . . . . ?
C19Y O12X Li4X O10X 178.7(9) . . . . ?
C19Y O12X Li4X O11X 70.6(9) . . . . ?
C19Y C20Y C21Y C22Y 46.7(7) . . . . ?
C22Y O12X C19Y C20Y 11.7(9) . . . . ?
C22Y O12X Li4X O9 173.9(7) . . . . ?
C22Y O12X Li4X O10X 29.1(16) . . . . ?
C22Y O12X Li4X O11X -79.1(13) . . . . ?
O10X C11Y C12Y C13Y -2(2) . . . . ?
C11Y O10X C14Y C13Y -10.4(18) . . . . ?
C11Y O10X Li4X O9 -4(3) . . . . ?
C11Y O10X Li4X O12X 131.1(19) . . . . ?
C11Y O10X Li4X O11X -121(2) . . . . ?
C11Y C12Y C13Y C14Y -4.2(17) . . . . ?
C12Y C13Y C14Y O10X 9.1(13) . . . . ?
C14Y O10X C11Y C12Y 7(2) . . . . ?
C14Y O10X Li4X O9 179.2(11) . . . . ?
C14Y O10X Li4X O12X -45.9(15) . . . . ?
C14Y O10X Li4X O11X 62.2(14) . . . . ?
O7X C100 C99X C98X 43.9(12) . . . . ?
O7X C97X C98X C99X 43.1(9) . . . . ?
C99X C100 O7X Li3 -173.9(8) . . . . ?
C99X C100 O7X C97X -14.2(11) . . . . ?
O1X C76X C75X C74X -33.4(9) . . . . ?
O1X C73X C74X C75X -35.1(9) . . . . ?
C76X O1X C73X C74X 14.7(10) . . . . ?
C76X C75X C74X C73X 41.8(8) . . . . ?
C73X O1X C76X C75X 12.2(10) . . . . ?
O4X Li2 O3X C84X 29.8(12) . . . . ?
O4X Li2 O3X C81X -156(2) . . . . ?
O4X C85X C86X C87X -6(4) . . . . ?
O4X C88X C87X C86X -30(2) . . . . ?
C85X O4X C88X C87X 24(3) . . . . ?
C85X C86X C87X C88X 22(3) . . . . ?
C88X O4X C85X C86X -12(4) . . . . ?
O11X C15Y C16Y C17Y -23.5(14) . . . . ?
O11X C18Y C17Y C16Y -28.9(12) . . . . ?
C15Y O11X C18Y C17Y 13.4(12) . . . . ?
C18Y O11X C15Y C16Y 7.0(14) . . . . ?
C18Y C17Y C16Y C15Y 31.4(13) . . . . ?
C84X O3X C81X C82X -39(2) . . . . ?
O3X C84X C83X C82X -31.3(14) . . . . ?
O3X C81X C82X C83X 18(2) . . . . ?
C81X C82X C83X C84X 8(2) . . . . ?
C83X C84X O3X Li2 -140.7(10) . . . . ?
C83X C84X O3X C81X 44.0(16) . . . . ?
Li4X O9 C105 C106 159.3(8) . . . . ?
Li4X O9 C108 C107 174.1(7) . . . . ?
Li4X O12X C19Y C20Y -145.1(8) . . . . ?
Li4X O12X C22Y C21Y 166.7(11) . . . . ?
Li4X O10X C11Y C12Y -170.6(15) . . . . ?
Li4X O10X C14Y C13Y 167.0(13) . . . . ?
Li4X O11X C15Y C16Y -155.0(11) . . . . ?
Li4X O11X C18Y C17Y 172.8(11) . . . . ?
O6X C93X C94X C95X 27.6(8) . . . . ?
O6X C96X C95X C94X -21.7(9) . . . . ?
C93X O6X C96X C95X 40.3(9) . . . . ?
C93X C94X C95X C96X -3.4(9) . . . . ?
C96X O6X C93X C94X -43.1(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 248.7 38.3 '1 C4H8O'
2 0.108 0.437 0.475 12.0 1.0 ?
3 0.200 0.372 0.229 7.2 0.9 ?
4 0.500 0.500 0.500 248.7 38.3 '1 C4H8O'
5 0.300 0.872 0.271 7.2 0.9 ?
6 0.392 0.937 0.025 12.0 1.0 ?
7 0.608 0.063 -0.025 12.0 1.0 ?
8 0.700 0.128 0.729 7.2 0.9 ?
9 0.800 0.628 0.771 7.2 0.9 ?
10 0.892 0.563 0.525 12.0 1.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

#====END
