# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_rf244_0m
_database_code_depnum_ccdc_archive 'CCDC 1561478'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H50 Sn7, 2(C16 H32 Li O8), C2 H4 O0.5'
_chemical_formula_sum            'C98 H126 Li2 O17.50 Sn7'
_chemical_formula_weight         2428.69
_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'
Sn Sn -0.6537 1.4246 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3301(9)
_cell_length_b                   15.1075(10)
_cell_length_c                   26.1181(19)
_cell_angle_alpha                82.634(2)
_cell_angle_beta                 76.623(3)
_cell_angle_gamma                70.379(2)
_cell_volume                     5173.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker software'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.136
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            145924
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23308
_reflns_number_total             30024
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         30024
_refine_ls_number_restraints     833
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+16.6424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          
;
The asymmetric unit in this structure comprises one 
bicyclo[2.2.1]heptastannane-1,4-diide dianion, two [Li(12Cr4)2]+ 
cations, one molecule of THF with some disorder, and diffuse solvent 
which was treated with a solvent mask algorithm via the Olex-2 software. 
The phenyl rings based on C7 and C49 in the main feature were seen to 
exhibit disorder 50:50 and 65:35 disorder, respectively. The four arising 
fractional occupancy rings were ultimately refined as rigid hexagons.
60:40 disorder was accounted for in the 12Cr4 based on O5-O8, while 65:35 
disorder was evident in the crown moiety that includes O9-O12. The 
methylenes based on C94 and C95 of the discernible solvent were also 
modelled subject to being disordered, over 2 sites, in a 75:25 ratio. 
O-C and C-C distance restraints were included in the latter refinement 
stages for metrics involving fractional occupancy atoms. ADP restraints 
were also employed, to assist convergence, in disordered regions. 
The diffuse solvent equates to approximately one molecule of THF per 
asymmetric unit, and an allowance has been made for same in the results 
as presented. 

;
_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
 Sn6-C49A \\sim Sn6-C49
 with sigma of 0.005
 Sn2-C7A \\sim Sn2-C7
 with sigma of 0.005
 O7A-C71A \\sim O7-C72 \\sim O7-C73 \\sim O7A-C73A \\sim O8-C74 \\sim O8A-C74A
\\sim O8A-C75A \\sim O8-C75
 \\sim O5A-C76A \\sim O5A-C69A \\sim O5-C76 \\sim O5-C69 \\sim O6-C70 \\sim
O6A-C70A \\sim O6-C71 \\sim O6A-C72A
 with sigma of 0.005
 C72A-C71A \\sim C72-C71 \\sim C74A-C73A \\sim C74-C73 \\sim C76A-C75A \\sim
C76-C75 \\sim C70-C69 
 C70A-C69A
 with sigma of 0.005
 O5A-Li1 \\sim O5-Li1
 with sigma of 0.005
 O8-Li1 \\sim O8A-Li1
 with sigma of 0.005
 O7A-Li1 \\sim O7-Li1
 with sigma of 0.005
 O6A-Li1 \\sim O6-Li1
 with sigma of 0.005
 O9A-Li2 \\sim O9-Li2
 with sigma of 0.005
 O10-Li2 \\sim O10A-Li2
 with sigma of 0.005
 O11-Li2 \\sim O11A-Li2
 with sigma of 0.005
 O12-Li2 \\sim O12A-Li2
 with sigma of 0.005
 O9A-C77A \\sim O9-C77 \\sim O9-C84 \\sim O9A-C84A \\sim O12-C83 \\sim
O12A-C83A \\sim O12-C82 \\sim O12A-
 C82A \\sim O11-C81 \\sim O11A-C81A \\sim O11-C80 \\sim O11A-C80A \\sim O10-C79
\\sim O10A-C79A \\sim O10A-
 C78A \\sim O10-C78
 with sigma of 0.005
 C80-C79 \\sim C80A-C79A \\sim C82A-C81A \\sim C82-C81 \\sim C84A-C83A \\sim
C84-C83 \\sim C78A-C77A 
 C78-C77
 with sigma of 0.005
 C95B-C94A \\sim C95A-C94
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
O9 \\sim O10 \\sim O11 \\sim O12 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim
C81 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
O9A \\sim O10A \\sim O11A \\sim O12A \\sim C77A \\sim C78A \\sim C79A \\sim
C80A \\sim C81A \\sim C82A \\sim C83A \\sim C84A: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.01
C94 \\sim C95A \\sim C94A \\sim C95B: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01
Uanis(C81A) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C83A) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C84A) \\sim Ueq, Uanis(C84) \\sim Ueq,
Uanis(O10) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C78A)
\\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(O9A) \\sim Ueq,
Uanis(O9) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C79A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C90) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C74A) \\sim Ueq, Uanis(O8A) \\sim Ueq,
Uanis(C76A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(C75A) \\sim Ueq, Uanis(C69A)
\\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(C71A) \\sim Ueq,
Uanis(C72A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(C73A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) = Uanis(O6A)
4. Others
 Fixed Sof: C7(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5)
 H11(0.5) C12(0.5) H12(0.5) C49(0.65) C50(0.65) H50(0.65) C51(0.65) H51(0.65)
 C52(0.65) H52(0.65) C53(0.65) H53(0.65) C54(0.65) H54(0.65) C7A(0.5) C12A(0.5)
 H12A(0.5) C11A(0.5) H11A(0.5) C10A(0.5) H10A(0.5) C9A(0.5) H9A(0.5) C8A(0.5)
 H8A(0.5) C49A(0.35) C50A(0.35) H50A(0.35) C51A(0.35) H51A(0.35) C52A(0.35)
 H52A(0.35) C53A(0.35) H53A(0.35) C54A(0.35) H54A(0.35) O5(0.6) O6(0.6) O7(0.6)
 O8(0.6) O5A(0.4) O6A(0.4) O7A(0.4) O8A(0.4) C69(0.6) H69A(0.6) H69B(0.6)
 C70(0.6) H70A(0.6) H70B(0.6) C71(0.6) H71A(0.6) H71B(0.6) C72(0.6) H72A(0.6)
 H72B(0.6) C73(0.6) H73A(0.6) H73B(0.6) C74(0.6) H74A(0.6) H74B(0.6) C75(0.6)
 H75A(0.6) H75B(0.6) C76(0.6) H76A(0.6) H76B(0.6) C69A(0.4) H69C(0.4) H69D(0.4)
 C70A(0.4) H70C(0.4) H70D(0.4) C71A(0.4) H71C(0.4) H71D(0.4) C72A(0.4)
 H72C(0.4) H72D(0.4) C73A(0.4) H73C(0.4) H73D(0.4) C74A(0.4) H74C(0.4)
 H74D(0.4) C75A(0.4) H75C(0.4) H75D(0.4) C76A(0.4) H76C(0.4) H76D(0.4) O9(0.65)
 O10(0.65) O11(0.65) O12(0.65) O9A(0.35) O10A(0.35) O11A(0.35) O12A(0.35)
 C77(0.65) H77A(0.65) H77B(0.65) C78(0.65) H78A(0.65) H78B(0.65) C79(0.65)
 H79A(0.65) H79B(0.65) C80(0.65) H80A(0.65) H80B(0.65) C81(0.65) H81A(0.65)
 H81B(0.65) C82(0.65) H82A(0.65) H82B(0.65) C83(0.65) H83A(0.65) H83B(0.65)
 C84(0.65) H84A(0.65) H84B(0.65) C77A(0.35) H77C(0.35) H77D(0.35) C78A(0.35)
 H78C(0.35) H78D(0.35) C79A(0.35) H79C(0.35) H79D(0.35) C80A(0.35) H80C(0.35)
 H80D(0.35) C81A(0.35) H81C(0.35) H81D(0.35) C82A(0.35) H82C(0.35) H82D(0.35)
 C83A(0.35) H83C(0.35) H83D(0.35) C84A(0.35) H84C(0.35) H84D(0.35) O20(0.5)
 C93(0.5) H93A(0.5) H93B(0.5) C95(0.5) H95A(0.25) H95B(0.25) H95C(0.25)
 H95D(0.25) C94(0.25) H94A(0.25) H94B(0.25) C95A(0.25) H95E(0.25) H95F(0.25)
 C94A(0.25) H94C(0.25) H94D(0.25) C95B(0.25) H95G(0.25) H95H(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C76(H76A,H76B), C69A(H69C,H69D), C70A(H70C,H70D), C71A(H71C,
 H71D), C72A(H72C,H72D), C73A(H73C,H73D), C74A(H74C,H74D), C75A(H75C,H75D),
 C76A(H76C,H76D), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,
 H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B),
 C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
  C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C77A(H77C,H77D), C78A(H78C,
 H78D), C79A(H79C,H79D), C80A(H80C,H80D), C81A(H81C,H81D), C82A(H82C,H82D),
 C83A(H83C,H83D), C84A(H84C,H84D), C93(H93A,H93B), C95(H95A,H95B), C95(H95C,
 H95D), C94(H94A,H94B), C95A(H95E,H95F), C94A(H94C,H94D), C95B(H95G,H95H)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C60(H60), C59(H59), C58(H58),
 C57(H57), C56(H56), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C12A(H12A), C11A(H11A), C10A(H10A),
 C9A(H9A), C8A(H8A), C50A(H50A), C51A(H51A), C52A(H52A), C53A(H53A), C54A(H54A)
5.c Fitted hexagon refined as free rotating group:
 C60(C59,C58,C57,C56,C55), C7A(C12A,C11A,C10A,C9A,C8A), C49A(C50A,C51A,C52A,
 C53A,C54A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Sn1 Sn 0.78562(2) 0.18467(2) 0.84153(2) 0.02380(5) Uani 1 1 d . . . . .
Sn2 Sn 0.89161(2) 0.08582(2) 0.74937(2) 0.02373(5) Uani 1 1 d D . . . .
Sn3 Sn 0.79919(2) 0.16839(2) 0.66216(2) 0.02477(5) Uani 1 1 d . . . . .
Sn4 Sn 0.72277(2) 0.43712(2) 0.71216(2) 0.02649(5) Uani 1 1 d . . . . .
Sn5 Sn 0.81709(2) 0.35694(2) 0.79823(2) 0.02218(5) Uani 1 1 d . . . . .
Sn6 Sn 0.61254(2) 0.24847(2) 0.79301(2) 0.02545(5) Uani 1 1 d D . . . .
Sn7 Sn 0.61992(2) 0.32329(2) 0.68632(2) 0.02963(6) Uani 1 1 d . . . . .
C1 C 1.0550(3) 0.0576(3) 0.73218(15) 0.0316(8) Uani 1 1 d . . . . .
C2 C 1.1112(4) 0.0081(5) 0.7692(2) 0.0650(17) Uani 1 1 d . . . . .
H2 H 1.0776 -0.0105 0.8026 0.078 Uiso 1 1 calc R . . . .
C3 C 1.2162(4) -0.0150(7) 0.7585(3) 0.102(3) Uani 1 1 d . . . . .
H3 H 1.2533 -0.0497 0.7844 0.122 Uiso 1 1 calc R . . . .
C4 C 1.2661(4) 0.0118(6) 0.7113(3) 0.082(2) Uani 1 1 d . . . . .
H4 H 1.3378 -0.0052 0.7040 0.098 Uiso 1 1 calc R . . . .
C5 C 1.2125(4) 0.0631(4) 0.6747(2) 0.0543(13) Uani 1 1 d . . . . .
H5 H 1.2467 0.0837 0.6421 0.065 Uiso 1 1 calc R . . . .
C6 C 1.1087(3) 0.0850(3) 0.68491(18) 0.0398(9) Uani 1 1 d . . . . .
H6 H 1.0727 0.1200 0.6587 0.048 Uiso 1 1 calc R . . . .
C13 C 0.7497(3) 0.0573(3) 0.64279(14) 0.0284(7) Uani 1 1 d . . . . .
C14 C 0.8164(3) -0.0302(3) 0.62752(19) 0.0411(10) Uani 1 1 d . . . . .
H14 H 0.8871 -0.0406 0.6221 0.049 Uiso 1 1 calc R . . . .
C15 C 0.7828(4) -0.1027(3) 0.61997(18) 0.0432(10) Uani 1 1 d . . . . .
H15 H 0.8302 -0.1618 0.6096 0.052 Uiso 1 1 calc R . . . .
C16 C 0.6807(4) -0.0891(3) 0.62742(18) 0.0448(11) Uani 1 1 d . . . . .
H16 H 0.6574 -0.1383 0.6219 0.054 Uiso 1 1 calc R . . . .
C17 C 0.6129(4) -0.0032(4) 0.6430(2) 0.0509(12) Uani 1 1 d . . . . .
H17 H 0.5423 0.0065 0.6489 0.061 Uiso 1 1 calc R . . . .
C18 C 0.6468(3) 0.0692(3) 0.65020(17) 0.0363(9) Uani 1 1 d . . . . .
H18 H 0.5989 0.1282 0.6604 0.044 Uiso 1 1 calc R . . . .
C19 C 0.9185(3) 0.1812(3) 0.59497(14) 0.0280(7) Uani 1 1 d . . . . .
C20 C 0.9586(3) 0.2540(3) 0.59319(16) 0.0350(8) Uani 1 1 d . . . . .
H20 H 0.9302 0.2986 0.6197 0.042 Uiso 1 1 calc R . . . .
C21 C 1.0390(3) 0.2631(3) 0.55379(17) 0.0408(9) Uani 1 1 d . . . . .
H21 H 1.0655 0.3129 0.5539 0.049 Uiso 1 1 calc R . . . .
C22 C 1.0805(3) 0.1999(3) 0.51446(17) 0.0407(9) Uani 1 1 d . . . . .
H22 H 1.1352 0.2064 0.4873 0.049 Uiso 1 1 calc R . . . .
C23 C 1.0420(3) 0.1274(3) 0.51496(16) 0.0361(9) Uani 1 1 d . . . . .
H23 H 1.0703 0.0838 0.4880 0.043 Uiso 1 1 calc R . . . .
C24 C 0.9619(3) 0.1179(3) 0.55482(15) 0.0311(8) Uani 1 1 d . . . . .
H24 H 0.9363 0.0676 0.5547 0.037 Uiso 1 1 calc R . . . .
C25 C 0.8245(3) 0.4825(3) 0.64729(16) 0.0337(8) Uani 1 1 d . . . . .
C26 C 0.7891(4) 0.5204(3) 0.60094(17) 0.0446(10) Uani 1 1 d . . . . .
H26 H 0.7232 0.5226 0.5985 0.054 Uiso 1 1 calc R . . . .
C27 C 0.8476(4) 0.5547(4) 0.55864(18) 0.0508(12) Uani 1 1 d . . . . .
H27 H 0.8213 0.5817 0.5280 0.061 Uiso 1 1 calc R . . . .
C28 C 0.9448(4) 0.5496(4) 0.56110(19) 0.0514(12) Uani 1 1 d . . . . .
H28 H 0.9851 0.5736 0.5323 0.062 Uiso 1 1 calc R . . . .
C29 C 0.9829(4) 0.5095(4) 0.6057(2) 0.0520(12) Uani 1 1 d . . . . .
H29 H 1.0502 0.5041 0.6071 0.062 Uiso 1 1 calc R . . . .
C30 C 0.9221(4) 0.4771(3) 0.64841(19) 0.0455(11) Uani 1 1 d . . . . .
H30 H 0.9485 0.4506 0.6791 0.055 Uiso 1 1 calc R . . . .
C31 C 0.6233(3) 0.5753(3) 0.73794(16) 0.0307(8) Uani 1 1 d . . . . .
C32 C 0.5394(3) 0.5834(3) 0.77896(18) 0.0378(9) Uani 1 1 d . . . . .
H32 H 0.5196 0.5293 0.7917 0.045 Uiso 1 1 calc R . . . .
C33 C 0.4842(4) 0.6680(3) 0.8015(2) 0.0490(11) Uani 1 1 d . . . . .
H33 H 0.4276 0.6714 0.8295 0.059 Uiso 1 1 calc R . . . .
C34 C 0.5113(4) 0.7477(3) 0.7835(2) 0.0483(12) Uani 1 1 d . . . . .
H34 H 0.4744 0.8056 0.7996 0.058 Uiso 1 1 calc R . . . .
C35 C 0.5924(4) 0.7430(3) 0.7419(2) 0.0450(11) Uani 1 1 d . . . . .
H35 H 0.6101 0.7981 0.7287 0.054 Uiso 1 1 calc R . . . .
C36 C 0.6478(3) 0.6579(3) 0.71949(17) 0.0358(9) Uani 1 1 d . . . . .
H36 H 0.7036 0.6552 0.6911 0.043 Uiso 1 1 calc R . . . .
C37 C 0.9701(3) 0.3649(3) 0.78416(15) 0.0304(8) Uani 1 1 d . . . . .
C38 C 0.9880(4) 0.4470(3) 0.79218(19) 0.0417(10) Uani 1 1 d . . . . .
H38 H 0.9323 0.5014 0.8024 0.050 Uiso 1 1 calc R . . . .
C39 C 1.0857(4) 0.4506(4) 0.7856(2) 0.0590(14) Uani 1 1 d . . . . .
H39 H 1.0961 0.5074 0.7908 0.071 Uiso 1 1 calc R . . . .
C40 C 1.1667(4) 0.3728(5) 0.7715(2) 0.0636(16) Uani 1 1 d . . . . .
H40 H 1.2336 0.3749 0.7672 0.076 Uiso 1 1 calc R . . . .
C41 C 1.1506(4) 0.2913(4) 0.7635(3) 0.0663(16) Uani 1 1 d . . . . .
H41 H 1.2068 0.2367 0.7541 0.080 Uiso 1 1 calc R . . . .
C42 C 1.0532(3) 0.2881(3) 0.7692(2) 0.0455(11) Uani 1 1 d . . . . .
H42 H 1.0437 0.2317 0.7625 0.055 Uiso 1 1 calc R . . . .
C43 C 0.7471(3) 0.4518(3) 0.86270(18) 0.0379(9) Uani 1 1 d . . . . .
C44 C 0.7320(5) 0.4124(4) 0.9146(2) 0.0622(15) Uani 1 1 d . . . . .
H44 H 0.7512 0.3459 0.9206 0.075 Uiso 1 1 calc R . . . .
C45 C 0.6891(6) 0.4700(5) 0.9575(3) 0.087(2) Uani 1 1 d . . . . .
H45 H 0.6820 0.4424 0.9924 0.105 Uiso 1 1 calc R . . . .
C46 C 0.6580(6) 0.5642(5) 0.9495(3) 0.082(2) Uani 1 1 d . . . . .
H46 H 0.6269 0.6026 0.9788 0.098 Uiso 1 1 calc R . . . .
C47 C 0.6706(5) 0.6052(4) 0.8996(3) 0.0683(17) Uani 1 1 d . . . . .
H47 H 0.6490 0.6719 0.8945 0.082 Uiso 1 1 calc R . . . .
C48 C 0.7154(4) 0.5491(3) 0.8560(2) 0.0488(11) Uani 1 1 d . . . . .
H48 H 0.7240 0.5782 0.8215 0.059 Uiso 1 1 calc R . . . .
C60 C 0.51210(16) 0.39492(19) 0.88106(10) 0.0395(9) Uani 1 1 d . . . . .
H60 H 0.5733 0.3638 0.8931 0.047 Uiso 1 1 calc R . . . .
C59 C 0.4420(2) 0.4735(2) 0.90582(10) 0.0485(12) Uani 1 1 d G . . . .
H59 H 0.4553 0.4961 0.9348 0.058 Uiso 1 1 calc R . . . .
C58 C 0.35240(19) 0.51897(17) 0.88819(12) 0.0510(13) Uani 1 1 d G . . . .
H58 H 0.3045 0.5727 0.9051 0.061 Uiso 1 1 calc R . . . .
C57 C 0.33294(16) 0.48588(18) 0.84579(12) 0.0455(11) Uani 1 1 d G . . . .
H57 H 0.2717 0.5170 0.8337 0.055 Uiso 1 1 calc R . . . .
C56 C 0.40306(18) 0.40730(18) 0.82103(10) 0.0379(9) Uani 1 1 d G . . . .
H56 H 0.3898 0.3847 0.7921 0.046 Uiso 1 1 calc R . . . .
C55 C 0.49264(16) 0.36183(15) 0.83866(10) 0.0309(8) Uani 1 1 d G . . . .
C7 C 0.8977(13) -0.0622(5) 0.7548(6) 0.028(3) Uani 0.5 1 d D . P A 1
C8 C 0.9839(8) -0.1362(7) 0.7592(4) 0.028(2) Uani 0.5 1 d . . P A 1
H8 H 1.0429 -0.1225 0.7612 0.034 Uiso 0.5 1 calc R . P A 1
C9 C 0.9888(8) -0.2304(7) 0.7609(4) 0.042(2) Uani 0.5 1 d . . P A 1
H9 H 1.0494 -0.2795 0.7647 0.050 Uiso 0.5 1 calc R . P A 1
C10 C 0.9043(9) -0.2505(7) 0.7569(4) 0.039(2) Uani 0.5 1 d . . P A 1
H10 H 0.9073 -0.3142 0.7564 0.046 Uiso 0.5 1 calc R . P A 1
C11 C 0.8143(9) -0.1788(9) 0.7536(4) 0.039(2) Uani 0.5 1 d . . P A 1
H11 H 0.7555 -0.1930 0.7518 0.047 Uiso 0.5 1 calc R . P A 1
C12 C 0.8122(8) -0.0868(7) 0.7529(4) 0.036(2) Uani 0.5 1 d . . P A 1
H12 H 0.7504 -0.0379 0.7511 0.043 Uiso 0.5 1 calc R . P A 1
C49 C 0.5353(4) 0.1424(4) 0.7965(3) 0.0272(13) Uani 0.65 1 d D . P B 1
C50 C 0.4553(4) 0.1613(4) 0.7712(3) 0.0305(12) Uani 0.65 1 d . . P B 1
H50 H 0.4318 0.2212 0.7536 0.037 Uiso 0.65 1 calc R . P B 1
C51 C 0.4096(5) 0.0949(4) 0.7713(3) 0.0398(15) Uani 0.65 1 d . . P B 1
H51 H 0.3532 0.1090 0.7549 0.048 Uiso 0.65 1 calc R . P B 1
C52 C 0.4467(6) 0.0070(5) 0.7957(4) 0.051(2) Uani 0.65 1 d . . P B 1
H52 H 0.4158 -0.0398 0.7960 0.062 Uiso 0.65 1 calc R . P B 1
C53 C 0.5267(7) -0.0125(6) 0.8191(5) 0.069(3) Uani 0.65 1 d . . P B 1
H53 H 0.5533 -0.0735 0.8348 0.083 Uiso 0.65 1 calc R . P B 1
C54 C 0.5704(6) 0.0568(5) 0.8201(4) 0.0495(19) Uani 0.65 1 d . . P B 1
H54 H 0.6253 0.0435 0.8376 0.059 Uiso 0.65 1 calc R . P B 1
C7A C 0.8792(7) -0.0567(4) 0.7590(5) 0.025(4) Uani 0.5 1 d D . P A 2
C12A C 0.7823(6) -0.0642(4) 0.7726(4) 0.051(4) Uani 0.5 1 d G . P A 2
H12A H 0.7257 -0.0101 0.7823 0.062 Uiso 0.5 1 calc R . P A 2
C11A C 0.7683(6) -0.1507(6) 0.7719(4) 0.051(3) Uani 0.5 1 d G . P A 2
H11A H 0.7021 -0.1558 0.7811 0.062 Uiso 0.5 1 calc R . P A 2
C10A C 0.8512(7) -0.2297(4) 0.7576(4) 0.045(3) Uani 0.5 1 d G . P A 2
H10A H 0.8416 -0.2888 0.7571 0.054 Uiso 0.5 1 calc R . P A 2
C9A C 0.9481(6) -0.2223(4) 0.7440(3) 0.047(3) Uani 0.5 1 d G . P A 2
H9A H 1.0047 -0.2763 0.7343 0.056 Uiso 0.5 1 calc R . P A 2
C8A C 0.9621(5) -0.1358(5) 0.7447(4) 0.033(2) Uani 0.5 1 d G . P A 2
H8A H 1.0283 -0.1307 0.7355 0.040 Uiso 0.5 1 calc R . P A 2
C49A C 0.5450(6) 0.1322(5) 0.8215(3) 0.029(3) Uani 0.35 1 d D . P B 2
C50A C 0.5102(7) 0.0962(6) 0.7859(2) 0.037(3) Uani 0.35 1 d G . P B 2
H50A H 0.5107 0.1238 0.7511 0.045 Uiso 0.35 1 calc R . P B 2
C51A C 0.4747(8) 0.0198(7) 0.8013(3) 0.055(5) Uani 0.35 1 d G . P B 2
H51A H 0.4509 -0.0047 0.7769 0.065 Uiso 0.35 1 calc R . P B 2
C52A C 0.4739(8) -0.0206(5) 0.8522(4) 0.051(4) Uani 0.35 1 d G . P B 2
H52A H 0.4496 -0.0727 0.8627 0.061 Uiso 0.35 1 calc R . P B 2
C53A C 0.5087(7) 0.0154(6) 0.8878(3) 0.046(3) Uani 0.35 1 d G . P B 2
H53A H 0.5081 -0.0122 0.9226 0.055 Uiso 0.35 1 calc R . P B 2
C54A C 0.5442(6) 0.0918(6) 0.8724(3) 0.039(3) Uani 0.35 1 d G . P B 2
H54A H 0.5680 0.1163 0.8967 0.047 Uiso 0.35 1 calc R . P B 2
O1 O 0.8287(3) 0.9304(3) 0.96116(16) 0.0616(10) Uani 1 1 d . . . . .
O2 O 1.0282(4) 0.8308(3) 0.95224(18) 0.0763(12) Uani 1 1 d . . . . .
O3 O 0.9890(7) 0.6742(4) 0.9283(3) 0.130(2) Uani 1 1 d . U . . .
O4 O 0.7922(6) 0.7777(4) 0.93604(17) 0.108(2) Uani 1 1 d . . . . .
O5 O 0.7322(4) 0.8354(5) 1.0503(2) 0.0630(17) Uani 0.6 1 d D U P C 1
O6 O 0.8871(9) 0.8793(11) 1.0676(5) 0.0603(12) Uani 0.6 1 d D U P C 1
O7 O 0.9941(5) 0.6957(4) 1.0476(2) 0.057(2) Uani 0.6 1 d D U P C 1
O8 O 0.8239(4) 0.6550(4) 1.0332(2) 0.0491(13) Uani 0.6 1 d D U P C 1
O5A O 0.7456(6) 0.7756(6) 1.0516(3) 0.047(2) Uani 0.4 1 d D U P C 2
O6A O 0.8788(15) 0.8845(17) 1.0671(8) 0.0603(12) Uani 0.4 1 d D U P C 2
O7A O 1.0265(7) 0.7167(6) 1.0315(5) 0.069(4) Uani 0.4 1 d D U P C 2
O8A O 0.9080(5) 0.6202(4) 1.0177(3) 0.0390(16) Uani 0.4 1 d D U P C 2
C61 C 0.9041(5) 0.9763(4) 0.9513(3) 0.0670(17) Uani 1 1 d . . . . .
H61A H 0.9133 0.9916 0.9851 0.080 Uiso 1 1 calc R . . . .
H61B H 0.8816 1.0359 0.9301 0.080 Uiso 1 1 calc R . . . .
C62 C 1.0015(6) 0.9151(5) 0.9225(3) 0.089(2) Uani 1 1 d . U . . .
H62A H 0.9943 0.9034 0.8874 0.106 Uiso 1 1 calc R . . . .
H62B H 1.0543 0.9458 0.9176 0.106 Uiso 1 1 calc R . . . .
C63 C 1.1053(7) 0.7578(7) 0.9220(4) 0.121(3) Uani 1 1 d . U . . .
H63A H 1.1457 0.7129 0.9460 0.146 Uiso 1 1 calc R . . . .
H63B H 1.1512 0.7860 0.8962 0.146 Uiso 1 1 calc R . . . .
C64 C 1.0614(8) 0.7030(8) 0.8921(5) 0.130(4) Uani 1 1 d . U . . .
H64A H 1.0308 0.7442 0.8637 0.156 Uiso 1 1 calc R . . . .
H64B H 1.1158 0.6478 0.8761 0.156 Uiso 1 1 calc R . . . .
C65 C 0.9179(9) 0.6592(6) 0.9004(3) 0.113(3) Uani 1 1 d . U . . .
H65A H 0.9567 0.6296 0.8669 0.136 Uiso 1 1 calc R . . . .
H65B H 0.8861 0.6142 0.9221 0.136 Uiso 1 1 calc R . . . .
C66 C 0.8404(7) 0.7413(6) 0.8887(3) 0.098(2) Uani 1 1 d . U . . .
H66A H 0.8692 0.7864 0.8650 0.117 Uiso 1 1 calc R . . . .
H66B H 0.7934 0.7256 0.8716 0.117 Uiso 1 1 calc R . . . .
C67 C 0.7210(8) 0.8733(7) 0.9308(4) 0.111(3) Uani 1 1 d . . . . .
H67A H 0.6868 0.8773 0.9012 0.133 Uiso 1 1 calc R . . . .
H67B H 0.6686 0.8870 0.9635 0.133 Uiso 1 1 calc R . . . .
C68 C 0.7736(5) 0.9417(5) 0.9211(3) 0.0669(16) Uani 1 1 d . . . . .
H68A H 0.8203 0.9329 0.8863 0.080 Uiso 1 1 calc R . . . .
H68B H 0.7245 1.0060 0.9207 0.080 Uiso 1 1 calc R . . . .
C69 C 0.7114(8) 0.9193(6) 1.0774(4) 0.073(3) Uani 0.6 1 d D U P C 1
H69A H 0.6464 0.9309 1.1031 0.087 Uiso 0.6 1 calc R . P C 1
H69B H 0.7061 0.9742 1.0518 0.087 Uiso 0.6 1 calc R . P C 1
C70 C 0.7921(8) 0.9073(9) 1.1043(5) 0.062(3) Uani 0.6 1 d D U P C 1
H70A H 0.7833 0.9671 1.1195 0.075 Uiso 0.6 1 calc R . P C 1
H70B H 0.7910 0.8586 1.1335 0.075 Uiso 0.6 1 calc R . P C 1
C71 C 0.9799(11) 0.8312(7) 1.0854(7) 0.057(4) Uani 0.6 1 d D U P C 1
H71A H 0.9805 0.8591 1.1176 0.069 Uiso 0.6 1 calc R . P C 1
H71B H 1.0382 0.8370 1.0578 0.069 Uiso 0.6 1 calc R . P C 1
C72 C 0.9866(7) 0.7336(5) 1.0966(3) 0.0455(18) Uani 0.6 1 d D U P C 1
H72A H 1.0469 0.6992 1.1118 0.055 Uiso 0.6 1 calc R . P C 1
H72B H 0.9257 0.7279 1.1221 0.055 Uiso 0.6 1 calc R . P C 1
C73 C 0.9833(6) 0.6033(5) 1.0546(4) 0.050(2) Uani 0.6 1 d D U P C 1
H73A H 1.0229 0.5661 1.0810 0.060 Uiso 0.6 1 calc R . P C 1
H73B H 1.0137 0.5721 1.0209 0.060 Uiso 0.6 1 calc R . P C 1
C74 C 0.8814(6) 0.5996(6) 1.0712(3) 0.053(2) Uani 0.6 1 d D U P C 1
H74A H 0.8815 0.5337 1.0731 0.064 Uiso 0.6 1 calc R . P C 1
H74B H 0.8511 0.6250 1.1065 0.064 Uiso 0.6 1 calc R . P C 1
C75 C 0.7170(6) 0.6935(7) 1.0526(5) 0.048(3) Uani 0.6 1 d D U P C 1
H75A H 0.6930 0.6432 1.0737 0.058 Uiso 0.6 1 calc R . P C 1
H75B H 0.6833 0.7118 1.0220 0.058 Uiso 0.6 1 calc R . P C 1
C76 C 0.6845(8) 0.7736(6) 1.0844(4) 0.067(3) Uani 0.6 1 d D U P C 1
H76A H 0.6099 0.8016 1.0920 0.081 Uiso 0.6 1 calc R . P C 1
H76B H 0.7089 0.7570 1.1179 0.081 Uiso 0.6 1 calc R . P C 1
C69A C 0.7391(11) 0.8075(10) 1.1022(4) 0.061(3) Uani 0.4 1 d D U P C 2
H69C H 0.7679 0.7520 1.1249 0.073 Uiso 0.4 1 calc R . P C 2
H69D H 0.6667 0.8350 1.1183 0.073 Uiso 0.4 1 calc R . P C 2
C70A C 0.7889(18) 0.8755(17) 1.1025(12) 0.100(9) Uani 0.4 1 d D U P C 2
H70C H 0.7367 0.9377 1.1001 0.119 Uiso 0.4 1 calc R . P C 2
H70D H 0.8037 0.8687 1.1382 0.119 Uiso 0.4 1 calc R . P C 2
C71A C 1.0459(10) 0.7726(9) 1.0660(5) 0.051(3) Uani 0.4 1 d D U P C 2
H71C H 1.0867 0.8108 1.0446 0.062 Uiso 0.4 1 calc R . P C 2
H71D H 1.0867 0.7299 1.0905 0.062 Uiso 0.4 1 calc R . P C 2
C72A C 0.9560(13) 0.8345(11) 1.0964(9) 0.047(5) Uani 0.4 1 d D U P C 2
H72C H 0.9275 0.7970 1.1260 0.056 Uiso 0.4 1 calc R . P C 2
H72D H 0.9751 0.8809 1.1119 0.056 Uiso 0.4 1 calc R . P C 2
C73A C 1.0322(14) 0.6285(9) 1.0613(6) 0.079(5) Uani 0.4 1 d D U P C 2
H73C H 0.9865 0.6399 1.0963 0.094 Uiso 0.4 1 calc R . P C 2
H73D H 1.1021 0.5965 1.0668 0.094 Uiso 0.4 1 calc R . P C 2
C74A C 1.0031(9) 0.5704(9) 1.0327(7) 0.064(4) Uani 0.4 1 d D U P C 2
H74C H 1.0558 0.5499 1.0008 0.077 Uiso 0.4 1 calc R . P C 2
H74D H 0.9976 0.5135 1.0550 0.077 Uiso 0.4 1 calc R . P C 2
C75A C 0.8232(8) 0.6076(9) 1.0561(6) 0.058(3) Uani 0.4 1 d D U P C 2
H75C H 0.8339 0.6077 1.0922 0.069 Uiso 0.4 1 calc R . P C 2
H75D H 0.8136 0.5472 1.0520 0.069 Uiso 0.4 1 calc R . P C 2
C76A C 0.7366(15) 0.6853(8) 1.0467(13) 0.078(7) Uani 0.4 1 d D U P C 2
H76C H 0.7265 0.6825 1.0108 0.094 Uiso 0.4 1 calc R . P C 2
H76D H 0.6759 0.6786 1.0720 0.094 Uiso 0.4 1 calc R . P C 2
Li1 Li 0.8847(7) 0.7853(6) 0.9980(3) 0.056(2) Uani 1 1 d D . . . .
O13 O 0.1781(3) 0.6406(2) 0.57670(14) 0.0490(8) Uani 1 1 d . . . . .
O14 O 0.3272(2) 0.6914(2) 0.50229(12) 0.0407(7) Uani 1 1 d . . . . .
O15 O 0.2970(2) 0.8542(2) 0.54881(13) 0.0448(7) Uani 1 1 d . . . . .
O16 O 0.1529(2) 0.8031(2) 0.62300(13) 0.0443(7) Uani 1 1 d . . . . .
O9 O 0.3554(7) 0.7811(6) 0.6480(3) 0.052(2) Uani 0.65 1 d D U P D 1
O10 O 0.4833(4) 0.6861(9) 0.5645(4) 0.056(3) Uani 0.65 1 d D U P D 1
O11 O 0.3879(6) 0.5525(4) 0.5969(4) 0.069(3) Uani 0.65 1 d D U P D 1
O12 O 0.2616(7) 0.6469(6) 0.6849(2) 0.074(2) Uani 0.65 1 d D U P D 1
O9A O 0.3492(12) 0.7597(11) 0.6590(4) 0.057(4) Uani 0.35 1 d D U P D 2
O10A O 0.4802(6) 0.6987(15) 0.5632(7) 0.045(5) Uani 0.35 1 d D U P D 2
O11A O 0.4036(12) 0.5565(5) 0.5818(8) 0.068(5) Uani 0.35 1 d D U P D 2
O12A O 0.2668(10) 0.6083(7) 0.6727(4) 0.069(4) Uani 0.35 1 d D U P D 2
C85 C 0.1831(6) 0.6384(7) 0.5234(3) 0.100(3) Uani 1 1 d . . . . .
H85A H 0.1698 0.5805 0.5178 0.119 Uiso 1 1 calc R . . . .
H85B H 0.1274 0.6926 0.5133 0.119 Uiso 1 1 calc R . . . .
C86 C 0.2711(5) 0.6405(6) 0.4896(3) 0.081(2) Uani 1 1 d . . . . .
H86A H 0.2544 0.6660 0.4548 0.097 Uiso 1 1 calc R . . . .
H86B H 0.3158 0.5747 0.4852 0.097 Uiso 1 1 calc R . . . .
C87 C 0.3126(7) 0.7783(5) 0.4729(2) 0.089(3) Uani 1 1 d . . . . .
H87A H 0.3587 0.7674 0.4381 0.107 Uiso 1 1 calc R . . . .
H87B H 0.2425 0.8009 0.4669 0.107 Uiso 1 1 calc R . . . .
C88 C 0.3279(6) 0.8476(4) 0.4948(2) 0.080(2) Uani 1 1 d . . . . .
H88A H 0.2929 0.9085 0.4779 0.096 Uiso 1 1 calc R . . . .
H88B H 0.4012 0.8395 0.4856 0.096 Uiso 1 1 calc R . . . .
C89 C 0.2014(5) 0.9195(4) 0.5663(2) 0.0673(17) Uani 1 1 d . . . . .
H89A H 0.2107 0.9805 0.5694 0.081 Uiso 1 1 calc R . . . .
H89B H 0.1607 0.9289 0.5389 0.081 Uiso 1 1 calc R . . . .
C90 C 0.1461(5) 0.8951(4) 0.6144(4) 0.090(2) Uani 1 1 d . U . . .
H90A H 0.1691 0.9134 0.6432 0.108 Uiso 1 1 calc R . . . .
H90B H 0.0740 0.9327 0.6166 0.108 Uiso 1 1 calc R . . . .
C91 C 0.0702(4) 0.7821(4) 0.6162(3) 0.0676(17) Uani 1 1 d . . . . .
H91A H 0.0425 0.8253 0.5876 0.081 Uiso 1 1 calc R . . . .
H91B H 0.0179 0.7968 0.6489 0.081 Uiso 1 1 calc R . . . .
C92 C 0.0834(5) 0.6903(5) 0.6044(4) 0.097(3) Uani 1 1 d . U . . .
H92A H 0.0686 0.6541 0.6379 0.117 Uiso 1 1 calc R . . . .
H92B H 0.0325 0.6934 0.5836 0.117 Uiso 1 1 calc R . . . .
C77 C 0.4473(6) 0.8019(7) 0.6263(4) 0.064(3) Uani 0.65 1 d D U P D 1
H77A H 0.4739 0.8145 0.6554 0.076 Uiso 0.65 1 calc R . P D 1
H77B H 0.4322 0.8600 0.6032 0.076 Uiso 0.65 1 calc R . P D 1
C78 C 0.5245(8) 0.7277(7) 0.5964(4) 0.054(3) Uani 0.65 1 d D U P D 1
H78A H 0.5758 0.7536 0.5736 0.065 Uiso 0.65 1 calc R . P D 1
H78B H 0.5587 0.6786 0.6210 0.065 Uiso 0.65 1 calc R . P D 1
C79 C 0.5317(13) 0.5919(8) 0.5480(6) 0.078(5) Uani 0.65 1 d D U P D 1
H79A H 0.6052 0.5756 0.5463 0.094 Uiso 0.65 1 calc R . P D 1
H79B H 0.5219 0.5898 0.5119 0.094 Uiso 0.65 1 calc R . P D 1
C80 C 0.4959(7) 0.5215(8) 0.5815(7) 0.069(3) Uani 0.65 1 d D U P D 1
H80A H 0.5184 0.4629 0.5625 0.083 Uiso 0.65 1 calc R . P D 1
H80B H 0.5258 0.5072 0.6134 0.083 Uiso 0.65 1 calc R . P D 1
C81 C 0.3526(11) 0.5042(9) 0.6442(4) 0.087(4) Uani 0.65 1 d D U P D 1
H81A H 0.4036 0.4419 0.6480 0.105 Uiso 0.65 1 calc R . P D 1
H81B H 0.2895 0.4936 0.6412 0.105 Uiso 0.65 1 calc R . P D 1
C82 C 0.3332(11) 0.5551(7) 0.6907(5) 0.101(4) Uani 0.65 1 d D U P D 1
H82A H 0.3060 0.5203 0.7220 0.121 Uiso 0.65 1 calc R . P D 1
H82B H 0.3971 0.5611 0.6958 0.121 Uiso 0.65 1 calc R . P D 1
C83 C 0.2759(7) 0.7046(8) 0.7199(4) 0.066(3) Uani 0.65 1 d D U P D 1
H83A H 0.2862 0.6672 0.7533 0.079 Uiso 0.65 1 calc R . P D 1
H83B H 0.2129 0.7582 0.7281 0.079 Uiso 0.65 1 calc R . P D 1
C84 C 0.3594(8) 0.7417(9) 0.7008(4) 0.078(3) Uani 0.65 1 d D U P D 1
H84A H 0.3546 0.7909 0.7239 0.094 Uiso 0.65 1 calc R . P D 1
H84B H 0.4244 0.6908 0.7012 0.094 Uiso 0.65 1 calc R . P D 1
C77A C 0.4480(11) 0.7685(11) 0.6425(6) 0.047(4) Uani 0.35 1 d D U P D 2
H77C H 0.4750 0.7670 0.6743 0.057 Uiso 0.35 1 calc R . P D 2
H77D H 0.4417 0.8311 0.6240 0.057 Uiso 0.35 1 calc R . P D 2
C78A C 0.5213(12) 0.6981(11) 0.6084(6) 0.044(4) Uani 0.35 1 d D U P D 2
H78C H 0.5857 0.7126 0.5974 0.053 Uiso 0.35 1 calc R . P D 2
H78D H 0.5348 0.6353 0.6271 0.053 Uiso 0.35 1 calc R . P D 2
C79A C 0.5365(13) 0.6107(12) 0.5399(6) 0.029(3) Uani 0.35 1 d D U P D 2
H79C H 0.6102 0.6002 0.5331 0.035 Uiso 0.35 1 calc R . P D 2
H79D H 0.5166 0.6070 0.5065 0.035 Uiso 0.35 1 calc R . P D 2
C80A C 0.5078(13) 0.5443(15) 0.5801(10) 0.056(5) Uani 0.35 1 d D U P D 2
H80C H 0.5501 0.4792 0.5715 0.067 Uiso 0.35 1 calc R . P D 2
H80D H 0.5168 0.5566 0.6147 0.067 Uiso 0.35 1 calc R . P D 2
C81A C 0.3650(15) 0.4931(13) 0.6194(5) 0.063(4) Uani 0.35 1 d D U P D 2
H81C H 0.4136 0.4286 0.6160 0.076 Uiso 0.35 1 calc R . P D 2
H81D H 0.3004 0.4923 0.6123 0.076 Uiso 0.35 1 calc R . P D 2
C82A C 0.3486(13) 0.5218(10) 0.6724(6) 0.051(4) Uani 0.35 1 d D U P D 2
H82C H 0.3295 0.4747 0.6990 0.061 Uiso 0.35 1 calc R . P D 2
H82D H 0.4095 0.5319 0.6790 0.061 Uiso 0.35 1 calc R . P D 2
C83A C 0.2616(13) 0.6668(12) 0.7131(6) 0.056(4) Uani 0.35 1 d D U P D 2
H83C H 0.2548 0.6312 0.7475 0.067 Uiso 0.35 1 calc R . P D 2
H83D H 0.2001 0.7223 0.7142 0.067 Uiso 0.35 1 calc R . P D 2
C84A C 0.3485(14) 0.6989(13) 0.7058(7) 0.065(5) Uani 0.35 1 d D U P D 2
H84C H 0.3437 0.7333 0.7366 0.078 Uiso 0.35 1 calc R . P D 2
H84D H 0.4115 0.6445 0.7022 0.078 Uiso 0.35 1 calc R . P D 2
Li2 Li 0.3071(6) 0.7089(6) 0.5913(3) 0.0447(18) Uani 1 1 d D . . . .
O20 O 0.2546(7) 0.3323(8) 0.5727(3) 0.077(3) Uani 0.5 1 d . . P . .
C93 C 0.2328(7) 0.3174(9) 0.6280(4) 0.055(3) Uani 0.5 1 d . . P G .
H93A H 0.1824 0.2836 0.6389 0.066 Uiso 0.5 1 calc R . P . .
H93B H 0.2058 0.3782 0.6452 0.066 Uiso 0.5 1 calc R . P . .
C95 C 0.3317(7) 0.2593(7) 0.6427(4) 0.052(2) Uani 0.5 1 d . . P . .
H95A H 0.3654 0.2985 0.6543 0.062 Uiso 0.25 1 calc R . P E 1
H95B H 0.3235 0.2097 0.6704 0.062 Uiso 0.25 1 calc R . P E 1
H95C H 0.3458 0.2891 0.6704 0.062 Uiso 0.25 1 calc R . P F 2
H95D H 0.3300 0.1954 0.6561 0.062 Uiso 0.25 1 calc R . P F 2
C94 C 0.3833(17) 0.222(2) 0.5941(10) 0.064(6) Uani 0.25 1 d D U P G 1
H94A H 0.4062 0.1523 0.5987 0.077 Uiso 0.25 1 calc R . P G 1
H94B H 0.4441 0.2420 0.5819 0.077 Uiso 0.25 1 calc R . P G 1
C95A C 0.3224(13) 0.2501(16) 0.5542(7) 0.048(4) Uani 0.25 1 d D U P G 1
H95E H 0.3631 0.2601 0.5190 0.058 Uiso 0.25 1 calc R . P G 1
H95F H 0.2887 0.2035 0.5522 0.058 Uiso 0.25 1 calc R . P G 1
C94A C 0.4088(15) 0.255(2) 0.5948(9) 0.054(5) Uani 0.25 1 d D U P G 2
H94C H 0.4578 0.2861 0.5976 0.065 Uiso 0.25 1 calc R . P G 2
H94D H 0.4454 0.1891 0.5845 0.065 Uiso 0.25 1 calc R . P G 2
C95B C 0.343(2) 0.307(2) 0.5595(9) 0.081(7) Uani 0.25 1 d D U P G 2
H95G H 0.3625 0.3636 0.5460 0.098 Uiso 0.25 1 calc R . P G 2
H95H H 0.3590 0.2678 0.5289 0.098 Uiso 0.25 1 calc R . P G 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
Sn1 Sn2 2.8352(4) . ?
Sn1 Sn5 2.8379(4) . ?
Sn1 Sn6 2.8674(4) . ?
Sn2 Sn3 2.8382(4) . ?
Sn2 C1 2.181(4) . ?
Sn2 C7 2.196(5) . ?
Sn2 C7A 2.198(4) . ?
Sn3 Sn7 2.8400(4) . ?
Sn3 C13 2.181(4) . ?
Sn3 C19 2.188(4) . ?
Sn4 Sn5 2.8207(4) . ?
Sn4 Sn7 2.8364(4) . ?
Sn4 C25 2.167(4) . ?
Sn4 C31 2.182(4) . ?
Sn5 C37 2.180(4) . ?
Sn5 C43 2.183(4) . ?
Sn6 Sn7 2.8619(4) . ?
Sn6 C55 2.2150(17) . ?
Sn6 C49 2.216(4) . ?
Sn6 C49A 2.248(4) . ?
C1 C2 1.384(6) . ?
C1 C6 1.390(6) . ?
C2 C3 1.394(7) . ?
C3 C4 1.361(10) . ?
C4 C5 1.363(9) . ?
C5 C6 1.379(6) . ?
C13 C14 1.389(5) . ?
C13 C18 1.394(5) . ?
C14 C15 1.388(6) . ?
C15 C16 1.377(7) . ?
C16 C17 1.379(7) . ?
C17 C18 1.385(6) . ?
C19 C20 1.393(5) . ?
C19 C24 1.399(5) . ?
C20 C21 1.388(6) . ?
C21 C22 1.381(6) . ?
C22 C23 1.380(6) . ?
C23 C24 1.393(6) . ?
C25 C26 1.401(6) . ?
C25 C30 1.380(6) . ?
C26 C27 1.381(7) . ?
C27 C28 1.384(7) . ?
C28 C29 1.382(7) . ?
C29 C30 1.394(6) . ?
C31 C32 1.395(6) . ?
C31 C36 1.405(5) . ?
C32 C33 1.380(6) . ?
C33 C34 1.380(7) . ?
C34 C35 1.385(8) . ?
C35 C36 1.385(6) . ?
C37 C38 1.397(6) . ?
C37 C42 1.375(6) . ?
C38 C39 1.388(6) . ?
C39 C40 1.366(9) . ?
C40 C41 1.375(9) . ?
C41 C42 1.385(7) . ?
C43 C44 1.409(7) . ?
C43 C48 1.385(6) . ?
C44 C45 1.401(7) . ?
C45 C46 1.345(10) . ?
C46 C47 1.370(10) . ?
C47 C48 1.404(7) . ?
C60 C59 1.3900 . ?
C60 C55 1.3900 . ?
C59 C58 1.3900 . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C7 C8 1.375(17) . ?
C7 C12 1.407(15) . ?
C8 C9 1.396(13) . ?
C9 C10 1.372(15) . ?
C10 C11 1.390(15) . ?
C11 C12 1.378(15) . ?
C49 C50 1.382(8) . ?
C49 C54 1.344(9) . ?
C50 C51 1.370(8) . ?
C51 C52 1.385(11) . ?
C52 C53 1.350(11) . ?
C53 C54 1.394(10) . ?
C7A C12A 1.3900 . ?
C7A C8A 1.3900 . ?
C12A C11A 1.3900 . ?
C11A C10A 1.3900 . ?
C10A C9A 1.3900 . ?
C9A C8A 1.3900 . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C50A C51A 1.3900 . ?
C51A C52A 1.3900 . ?
C52A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
O1 C61 1.429(6) . ?
O1 C68 1.412(7) . ?
O1 Li1 2.239(9) . ?
O2 C62 1.387(8) . ?
O2 C63 1.436(9) . ?
O2 Li1 2.394(10) . ?
O3 C64 1.379(13) . ?
O3 C65 1.471(11) . ?
O3 Li1 2.491(12) . ?
O4 C66 1.355(10) . ?
O4 C67 1.474(11) . ?
O4 Li1 2.351(10) . ?
O5 C69 1.441(5) . ?
O5 C76 1.437(4) . ?
O5 Li1 2.233(11) . ?
O6 C70 1.437(4) . ?
O6 C71 1.437(4) . ?
O6 Li1 2.459(10) . ?
O7 C72 1.434(4) . ?
O7 C73 1.440(4) . ?
O7 Li1 2.245(10) . ?
O8 C74 1.437(4) . ?
O8 C75 1.435(5) . ?
O8 Li1 2.407(9) . ?
O5A C69A 1.437(5) . ?
O5A C76A 1.436(5) . ?
O5A Li1 2.192(11) . ?
O6A C70A 1.437(5) . ?
O6A C72A 1.437(5) . ?
O6A Li1 2.459(10) . ?
O7A C71A 1.440(5) . ?
O7A C73A 1.442(5) . ?
O7A Li1 2.268(10) . ?
O8A C74A 1.435(5) . ?
O8A C75A 1.436(5) . ?
O8A Li1 2.406(9) . ?
C61 C62 1.480(10) . ?
C63 C64 1.562(13) . ?
C65 C66 1.415(12) . ?
C67 C68 1.438(9) . ?
C69 C70 1.438(7) . ?
C71 C72 1.440(7) . ?
C73 C74 1.441(7) . ?
C75 C76 1.438(7) . ?
C69A C70A 1.437(8) . ?
C71A C72A 1.440(8) . ?
C73A C74A 1.436(8) . ?
C75A C76A 1.437(8) . ?
O13 C85 1.380(7) . ?
O13 C92 1.389(7) . ?
O13 Li2 2.518(9) . ?
O14 C86 1.395(6) . ?
O14 C87 1.410(6) . ?
O14 Li2 2.314(8) . ?
O15 C88 1.383(7) . ?
O15 C89 1.406(6) . ?
O15 Li2 2.303(9) . ?
O16 C90 1.353(7) . ?
O16 C91 1.379(6) . ?
O16 Li2 2.223(8) . ?
O9 C77 1.428(5) . ?
O9 C84 1.436(5) . ?
O9 Li2 2.293(9) . ?
O10 C78 1.434(5) . ?
O10 C79 1.430(5) . ?
O10 Li2 2.375(9) . ?
O11 C80 1.431(5) . ?
O11 C81 1.429(5) . ?
O11 Li2 2.259(10) . ?
O12 C82 1.435(5) . ?
O12 C83 1.432(5) . ?
O12 Li2 2.522(10) . ?
O9A C77A 1.428(5) . ?
O9A C84A 1.433(5) . ?
O9A Li2 2.287(10) . ?
O10A C78A 1.433(5) . ?
O10A C79A 1.431(5) . ?
O10A Li2 2.376(9) . ?
O11A C80A 1.433(5) . ?
O11A C81A 1.433(5) . ?
O11A Li2 2.263(10) . ?
O12A C82A 1.433(5) . ?
O12A C83A 1.434(5) . ?
O12A Li2 2.522(10) . ?
C85 C86 1.371(8) . ?
C87 C88 1.355(7) . ?
C89 C90 1.401(9) . ?
C91 C92 1.399(7) . ?
C77 C78 1.443(7) . ?
C79 C80 1.443(7) . ?
C81 C82 1.444(7) . ?
C83 C84 1.449(7) . ?
C77A C78A 1.445(7) . ?
C79A C80A 1.445(7) . ?
C81A C82A 1.446(7) . ?
C83A C84A 1.446(7) . ?
O20 C93 1.411(13) . ?
O20 C95A 1.36(2) . ?
O20 C95B 1.17(3) . ?
C93 C95 1.502(14) . ?
C95 C94 1.40(3) . ?
C95 C94A 1.46(2) . ?
C94 C95A 1.44(2) . ?
C94A C95B 1.44(2) . ?

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
Sn2 Sn1 Sn5 94.370(11) . . ?
Sn2 Sn1 Sn6 86.753(10) . . ?
Sn5 Sn1 Sn6 84.670(10) . . ?
Sn1 Sn2 Sn3 111.103(11) . . ?
C1 Sn2 Sn1 115.26(10) . . ?
C1 Sn2 Sn3 113.65(11) . . ?
C1 Sn2 C7 95.8(5) . . ?
C1 Sn2 C7A 102.2(3) . . ?
C7 Sn2 Sn1 114.8(5) . . ?
C7 Sn2 Sn3 105.0(4) . . ?
C7A Sn2 Sn1 110.0(3) . . ?
C7A Sn2 Sn3 103.5(3) . . ?
Sn2 Sn3 Sn7 114.521(11) . . ?
C13 Sn3 Sn2 102.94(10) . . ?
C13 Sn3 Sn7 105.20(10) . . ?
C13 Sn3 C19 104.66(14) . . ?
C19 Sn3 Sn2 107.84(9) . . ?
C19 Sn3 Sn7 119.80(10) . . ?
Sn5 Sn4 Sn7 111.833(11) . . ?
C25 Sn4 Sn5 111.71(11) . . ?
C25 Sn4 Sn7 116.06(11) . . ?
C25 Sn4 C31 98.57(15) . . ?
C31 Sn4 Sn5 103.61(10) . . ?
C31 Sn4 Sn7 113.71(9) . . ?
Sn4 Sn5 Sn1 114.199(10) . . ?
C37 Sn5 Sn1 117.97(10) . . ?
C37 Sn5 Sn4 111.68(10) . . ?
C37 Sn5 C43 98.85(15) . . ?
C43 Sn5 Sn1 104.07(12) . . ?
C43 Sn5 Sn4 108.05(12) . . ?
Sn7 Sn6 Sn1 123.185(11) . . ?
C55 Sn6 Sn1 109.38(7) . . ?
C55 Sn6 Sn7 103.33(7) . . ?
C55 Sn6 C49 101.92(18) . . ?
C55 Sn6 C49A 97.7(2) . . ?
C49 Sn6 Sn1 114.22(17) . . ?
C49 Sn6 Sn7 102.34(18) . . ?
C49A Sn6 Sn1 100.3(2) . . ?
C49A Sn6 Sn7 119.96(19) . . ?
Sn3 Sn7 Sn6 85.410(10) . . ?
Sn4 Sn7 Sn3 93.519(11) . . ?
Sn4 Sn7 Sn6 85.685(10) . . ?
C2 C1 Sn2 119.7(3) . . ?
C2 C1 C6 116.4(4) . . ?
C6 C1 Sn2 123.9(3) . . ?
C1 C2 C3 121.1(5) . . ?
C4 C3 C2 120.7(6) . . ?
C3 C4 C5 119.5(5) . . ?
C4 C5 C6 119.9(5) . . ?
C5 C6 C1 122.4(5) . . ?
C14 C13 Sn3 122.8(3) . . ?
C14 C13 C18 116.8(4) . . ?
C18 C13 Sn3 120.1(3) . . ?
C15 C14 C13 121.9(4) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C17 119.2(4) . . ?
C16 C17 C18 120.5(4) . . ?
C17 C18 C13 121.5(4) . . ?
C20 C19 Sn3 118.3(3) . . ?
C20 C19 C24 117.1(4) . . ?
C24 C19 Sn3 124.5(3) . . ?
C21 C20 C19 121.8(4) . . ?
C22 C21 C20 120.1(4) . . ?
C21 C22 C23 119.5(4) . . ?
C22 C23 C24 120.3(4) . . ?
C23 C24 C19 121.2(4) . . ?
C26 C25 Sn4 118.0(3) . . ?
C30 C25 Sn4 124.6(3) . . ?
C30 C25 C26 117.4(4) . . ?
C27 C26 C25 121.7(4) . . ?
C26 C27 C28 119.7(4) . . ?
C29 C28 C27 119.8(4) . . ?
C28 C29 C30 119.7(5) . . ?
C25 C30 C29 121.7(4) . . ?
C32 C31 Sn4 120.6(3) . . ?
C32 C31 C36 117.0(4) . . ?
C36 C31 Sn4 121.9(3) . . ?
C33 C32 C31 121.8(4) . . ?
C34 C33 C32 120.0(5) . . ?
C33 C34 C35 119.8(4) . . ?
C36 C35 C34 119.9(4) . . ?
C35 C36 C31 121.4(4) . . ?
C38 C37 Sn5 121.4(3) . . ?
C42 C37 Sn5 121.3(3) . . ?
C42 C37 C38 117.2(4) . . ?
C39 C38 C37 121.4(5) . . ?
C40 C39 C38 120.1(5) . . ?
C39 C40 C41 119.4(5) . . ?
C40 C41 C42 120.5(5) . . ?
C37 C42 C41 121.4(5) . . ?
C44 C43 Sn5 118.4(3) . . ?
C48 C43 Sn5 124.3(4) . . ?
C48 C43 C44 117.3(4) . . ?
C45 C44 C43 120.8(6) . . ?
C46 C45 C44 120.3(7) . . ?
C45 C46 C47 120.7(6) . . ?
C46 C47 C48 120.2(6) . . ?
C43 C48 C47 120.7(5) . . ?
C59 C60 C55 120.0 . . ?
C58 C59 C60 120.0 . . ?
C59 C58 C57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C57 C56 C55 120.0 . . ?
C60 C55 Sn6 119.70(13) . . ?
C56 C55 Sn6 119.83(13) . . ?
C56 C55 C60 120.0 . . ?
C8 C7 Sn2 123.2(10) . . ?
C8 C7 C12 115.8(7) . . ?
C12 C7 Sn2 121.0(9) . . ?
C7 C8 C9 123.3(10) . . ?
C10 C9 C8 118.6(10) . . ?
C9 C10 C11 120.8(9) . . ?
C12 C11 C10 118.8(9) . . ?
C11 C12 C7 122.7(9) . . ?
C50 C49 Sn6 120.3(4) . . ?
C54 C49 Sn6 120.0(4) . . ?
C54 C49 C50 119.5(5) . . ?
C51 C50 C49 120.8(6) . . ?
C50 C51 C52 119.0(6) . . ?
C53 C52 C51 120.2(6) . . ?
C52 C53 C54 120.1(7) . . ?
C49 C54 C53 120.3(7) . . ?
C12A C7A Sn2 117.1(5) . . ?
C12A C7A C8A 120.0 . . ?
C8A C7A Sn2 122.2(5) . . ?
C7A C12A C11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C50A C49A Sn6 118.6(4) . . ?
C50A C49A C54A 120.0 . . ?
C54A C49A Sn6 121.2(4) . . ?
C49A C50A C51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C61 O1 Li1 111.3(4) . . ?
C68 O1 C61 116.5(4) . . ?
C68 O1 Li1 117.1(4) . . ?
C62 O2 C63 112.1(7) . . ?
C62 O2 Li1 112.6(4) . . ?
C63 O2 Li1 113.5(6) . . ?
C64 O3 C65 108.9(8) . . ?
C64 O3 Li1 116.1(6) . . ?
C65 O3 Li1 106.4(7) . . ?
C66 O4 C67 112.2(6) . . ?
C66 O4 Li1 120.6(6) . . ?
C67 O4 Li1 105.6(5) . . ?
C69 O5 Li1 116.0(6) . . ?
C76 O5 C69 108.6(7) . . ?
C76 O5 Li1 123.5(6) . . ?
C70 O6 C71 121.0(11) . . ?
C70 O6 Li1 112.7(8) . . ?
C71 O6 Li1 105.8(10) . . ?
C72 O7 C73 112.7(7) . . ?
C72 O7 Li1 115.1(5) . . ?
C73 O7 Li1 107.5(5) . . ?
C74 O8 Li1 109.7(5) . . ?
C75 O8 C74 115.6(7) . . ?
C75 O8 Li1 107.0(6) . . ?
C69A O5A Li1 109.8(7) . . ?
C76A O5A C69A 121.1(16) . . ?
C76A O5A Li1 108.0(13) . . ?
C70A O6A C72A 102(2) . . ?
C70A O6A Li1 98.5(15) . . ?
C72A O6A Li1 109.1(13) . . ?
C71A O7A C73A 104.0(10) . . ?
C71A O7A Li1 115.6(8) . . ?
C73A O7A Li1 115.7(8) . . ?
C74A O8A C75A 112.8(11) . . ?
C74A O8A Li1 112.6(8) . . ?
C75A O8A Li1 109.9(6) . . ?
O1 C61 C62 110.6(5) . . ?
O2 C62 C61 107.8(5) . . ?
O2 C63 C64 112.8(8) . . ?
O3 C64 C63 107.5(9) . . ?
C66 C65 O3 115.2(7) . . ?
O4 C66 C65 104.6(7) . . ?
C68 C67 O4 110.4(7) . . ?
O1 C68 C67 109.2(5) . . ?
O5 C69 C70 108.9(8) . . ?
O6 C70 C69 109.1(10) . . ?
O6 C71 C72 108.0(14) . . ?
O7 C72 C71 107.2(9) . . ?
O7 C73 C74 116.2(7) . . ?
O8 C74 C73 108.0(6) . . ?
O8 C75 C76 116.4(8) . . ?
O5 C76 C75 100.9(7) . . ?
O5A C69A C70A 116.3(16) . . ?
O6A C70A C69A 127(2) . . ?
O7A C71A C72A 114.1(13) . . ?
O6A C72A C71A 114.5(18) . . ?
O7A C73A C74A 108.8(11) . . ?
O8A C74A C73A 111.2(11) . . ?
O8A C75A C76A 106.3(15) . . ?
O5A C76A C75A 113.5(12) . . ?
O1 Li1 O2 71.7(3) . . ?
O1 Li1 O3 109.7(4) . . ?
O1 Li1 O4 72.6(3) . . ?
O1 Li1 O6 79.8(5) . . ?
O1 Li1 O7 143.0(5) . . ?
O1 Li1 O8 139.3(5) . . ?
O1 Li1 O6A 77.9(7) . . ?
O1 Li1 O7A 129.2(5) . . ?
O1 Li1 O8A 159.1(5) . . ?
O2 Li1 O3 69.4(4) . . ?
O2 Li1 O6 83.5(5) . . ?
O2 Li1 O8 145.4(5) . . ?
O2 Li1 O6A 84.9(6) . . ?
O2 Li1 O8A 118.0(4) . . ?
O4 Li1 O2 108.5(4) . . ?
O4 Li1 O3 67.7(4) . . ?
O4 Li1 O6 143.9(6) . . ?
O4 Li1 O8 77.4(3) . . ?
O4 Li1 O6A 141.1(7) . . ?
O4 Li1 O8A 86.6(4) . . ?
O5 Li1 O1 80.7(4) . . ?
O5 Li1 O2 144.1(4) . . ?
O5 Li1 O3 143.8(5) . . ?
O5 Li1 O4 83.8(4) . . ?
O5 Li1 O6 69.0(4) . . ?
O5 Li1 O7 108.1(4) . . ?
O5 Li1 O8 69.3(3) . . ?
O6 Li1 O3 145.6(5) . . ?
O7 Li1 O2 82.8(4) . . ?
O7 Li1 O3 84.7(4) . . ?
O7 Li1 O4 142.8(5) . . ?
O7 Li1 O6 70.9(5) . . ?
O7 Li1 O8 74.6(3) . . ?
O8 Li1 O3 82.6(4) . . ?
O8 Li1 O6 112.2(6) . . ?
O5A Li1 O1 100.6(5) . . ?
O5A Li1 O2 165.1(5) . . ?
O5A Li1 O3 125.5(5) . . ?
O5A Li1 O4 80.4(4) . . ?
O5A Li1 O6A 80.9(6) . . ?
O5A Li1 O7A 114.1(5) . . ?
O5A Li1 O8A 73.6(4) . . ?
O6A Li1 O3 148.2(6) . . ?
O7A Li1 O2 65.3(4) . . ?
O7A Li1 O3 79.6(4) . . ?
O7A Li1 O4 146.2(5) . . ?
O7A Li1 O6A 72.6(6) . . ?
O7A Li1 O8A 70.1(4) . . ?
O8A Li1 O3 61.9(3) . . ?
O8A Li1 O6A 119.9(8) . . ?
C85 O13 C92 114.1(6) . . ?
C85 O13 Li2 110.3(4) . . ?
C92 O13 Li2 109.1(4) . . ?
C86 O14 C87 111.1(5) . . ?
C86 O14 Li2 115.5(4) . . ?
C87 O14 Li2 111.9(4) . . ?
C88 O15 C89 115.8(5) . . ?
C88 O15 Li2 111.5(4) . . ?
C89 O15 Li2 110.3(4) . . ?
C90 O16 C91 115.0(5) . . ?
C90 O16 Li2 112.1(4) . . ?
C91 O16 Li2 119.0(4) . . ?
C77 O9 C84 108.1(7) . . ?
C77 O9 Li2 113.6(6) . . ?
C84 O9 Li2 119.8(7) . . ?
C78 O10 Li2 115.3(6) . . ?
C79 O10 C78 122.1(11) . . ?
C79 O10 Li2 107.9(9) . . ?
C80 O11 Li2 117.4(7) . . ?
C81 O11 C80 112.6(9) . . ?
C81 O11 Li2 115.0(7) . . ?
C82 O12 Li2 107.5(7) . . ?
C83 O12 C82 106.3(9) . . ?
C83 O12 Li2 109.0(6) . . ?
C77A O9A C84A 107.9(13) . . ?
C77A O9A Li2 109.5(10) . . ?
C84A O9A Li2 114.2(11) . . ?
C78A O10A Li2 109.0(11) . . ?
C79A O10A C78A 105.9(14) . . ?
C79A O10A Li2 109.8(11) . . ?
C80A O11A Li2 111.3(12) . . ?
C81A O11A C80A 113.2(15) . . ?
C81A O11A Li2 113.0(11) . . ?
C82A O12A C83A 111.8(13) . . ?
C82A O12A Li2 108.9(9) . . ?
C83A O12A Li2 100.6(9) . . ?
C86 C85 O13 117.8(6) . . ?
C85 C86 O14 119.0(5) . . ?
C88 C87 O14 116.1(5) . . ?
C87 C88 O15 117.8(5) . . ?
C90 C89 O15 115.8(5) . . ?
O16 C90 C89 115.8(6) . . ?
O16 C91 C92 118.6(5) . . ?
O13 C92 C91 116.6(6) . . ?
O9 C77 C78 113.9(9) . . ?
O10 C78 C77 111.8(9) . . ?
O10 C79 C80 114.9(13) . . ?
O11 C80 C79 111.5(11) . . ?
O11 C81 C82 112.9(11) . . ?
O12 C82 C81 109.6(10) . . ?
O12 C83 C84 115.9(9) . . ?
O9 C84 C83 108.7(9) . . ?
O9A C77A C78A 116.4(16) . . ?
O10A C78A C77A 107.8(13) . . ?
O10A C79A C80A 101.9(16) . . ?
O11A C80A C79A 107.0(15) . . ?
O11A C81A C82A 110.4(17) . . ?
O12A C82A C81A 102.2(13) . . ?
O12A C83A C84A 114.1(15) . . ?
O9A C84A C83A 107.5(14) . . ?
O13 Li2 O12 82.9(3) . . ?
O13 Li2 O12A 72.5(4) . . ?
O14 Li2 O13 70.1(2) . . ?
O14 Li2 O10 80.5(4) . . ?
O14 Li2 O12 147.9(5) . . ?
O14 Li2 O10A 80.5(5) . . ?
O14 Li2 O12A 132.8(5) . . ?
O15 Li2 O13 114.0(3) . . ?
O15 Li2 O14 72.9(3) . . ?
O15 Li2 O10 82.0(4) . . ?
O15 Li2 O12 136.3(4) . . ?
O15 Li2 O10A 77.8(6) . . ?
O15 Li2 O12A 150.9(5) . . ?
O16 Li2 O13 70.7(2) . . ?
O16 Li2 O14 110.6(3) . . ?
O16 Li2 O15 74.2(3) . . ?
O16 Li2 O9 84.0(4) . . ?
O16 Li2 O10 148.7(5) . . ?
O16 Li2 O11 135.4(5) . . ?
O16 Li2 O12 74.6(3) . . ?
O16 Li2 O9A 83.7(5) . . ?
O16 Li2 O10A 144.7(6) . . ?
O16 Li2 O11A 143.9(6) . . ?
O16 Li2 O12A 82.2(4) . . ?
O9 Li2 O13 146.8(4) . . ?
O9 Li2 O14 141.3(5) . . ?
O9 Li2 O15 77.6(4) . . ?
O9 Li2 O10 71.1(4) . . ?
O9 Li2 O12 69.5(3) . . ?
O10 Li2 O13 139.1(4) . . ?
O10 Li2 O12 112.0(5) . . ?
O11 Li2 O13 77.4(4) . . ?
O11 Li2 O14 85.9(4) . . ?
O11 Li2 O15 149.3(5) . . ?
O11 Li2 O9 109.1(5) . . ?
O11 Li2 O10 72.6(5) . . ?
O11 Li2 O12 71.1(4) . . ?
O9A Li2 O13 139.0(5) . . ?
O9A Li2 O14 150.7(5) . . ?
O9A Li2 O15 87.7(5) . . ?
O9A Li2 O10A 74.1(6) . . ?
O9A Li2 O12A 72.7(5) . . ?
O10A Li2 O13 142.0(5) . . ?
O10A Li2 O12A 115.5(7) . . ?
O11A Li2 O13 79.9(6) . . ?
O11A Li2 O14 77.0(6) . . ?
O11A Li2 O15 139.0(5) . . ?
O11A Li2 O9A 106.8(8) . . ?
O11A Li2 O10A 70.2(7) . . ?
O11A Li2 O12A 69.0(5) . . ?
C95A O20 C93 105.9(11) . . ?
C95B O20 C93 106.8(14) . . ?
O20 C93 C95 105.5(9) . . ?
C94 C95 C93 99.2(12) . . ?
C94A C95 C93 106.2(11) . . ?
C95 C94 C95A 113.2(18) . . ?
O20 C95A C94 100.8(19) . . ?
C95B C94A C95 97.8(15) . . ?
O20 C95B C94A 122.6(19) . . ?

_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 0.135 0.314 0.344 9.9 0.0 ?
2 0.500 0.000 0.000 319.9 77.6 ?
3 0.500 0.000 0.500 106.6 23.8 ?
4 0.865 0.686 0.656 9.9 0.0 ?


_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_rf729
_database_code_depnum_ccdc_archive 'CCDC 1561479'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H60 Sn8, 2(C16 H32 Li O8)'
_chemical_formula_sum            'C112 H140 Li2 O18 Sn8'
_chemical_formula_weight         2737.63
_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'
Sn Sn -0.6537 1.4246 '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                   29.253(2)
_cell_length_b                   14.3128(9)
_cell_length_c                   26.5807(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.276(3)
_cell_angle_gamma                90
_cell_volume                     11128.9(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9386
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.63
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker software'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5448
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.152
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            96591
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15488
_reflns_number_total             24221
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         3.120
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         24221
_refine_ls_number_restraints     626
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+61.7884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          
;
The asymmetric unit in this structure comprises one 
bicyclo-2.2.2-octastannane-1,4-diide dianion, two [Li(12Cr4)2]+ 
cations, and diffuse solvent which was treated with a solvent 
mask algorithm via the Olex-2 software. 65:35 disorder of 
the carbon atoms positions was accounted for in the 12Cr4 
moieties containing O1-O4 and O5-O8 O-C and C-C distance 
restraints were included in the latter refinement stages for 
metrics involving fractional occupancy atoms. ADP restraints 
were also employed, to assist convergence, in disordered 
regions. The diffuse solvent equates to approximately 
two molecules of THF per asymmetric unit, and an 
allowance has been made for same in the results as presented. 


;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C80A-C79A \\sim C80-C79 \\sim C74-C73 \\sim C74A-C73A \\sim C76A-C75A \\sim
C76-C75 \\sim C78A-C77A 
 C78-C77
 with sigma of 0.005
 O1-C80A \\sim O1-C73A \\sim O2-C74A \\sim O2-C75A \\sim O3-C76A \\sim O3-C77A
\\sim O4-C78A \\sim O4-C79A
 \\sim O1-C80 \\sim O1-C73 \\sim O2-C74 \\sim O2-C75 \\sim O3-C76 \\sim O3-C77
\\sim O4-C78 \\sim O4-C79
 with sigma of 0.005
 O5-C81A \\sim O5-C81 \\sim O5-C88A \\sim O5-C88 \\sim O8-C87A \\sim O8-C87
\\sim O8-C86A \\sim O8-C86 
 O7-C84 \\sim O7-C84A \\sim O7-C85 \\sim O7-C85A \\sim O6-C82 \\sim O6-C82A
\\sim O6-C83 \\sim O6-C83A
 with sigma of 0.005
 C84A-C83A \\sim C84-C83 \\sim C86A-C85A \\sim C86-C85 \\sim C88A-C87A \\sim
C88-C87 \\sim C82A-C81A 
 C82-C81
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim
C76A \\sim C75A \\sim C78A \\sim C77A \\sim C73A \\sim C79A \\sim C74A \\sim
C80A \\sim C88A \\sim C87A \\sim C82A \\sim C81A \\sim C84A \\sim C83A \\sim
C86A \\sim C85A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01
Uanis(C82A) \\sim Ueq, Uanis(C82) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: C73(0.65) H73A(0.65) H73B(0.65) C74(0.65) H74A(0.65) H74B(0.65)
 C75(0.65) H75A(0.65) H75B(0.65) C76(0.65) H76A(0.65) H76B(0.65) C77(0.65)
 H77A(0.65) H77B(0.65) C78(0.65) H78A(0.65) H78B(0.65) C79(0.65) H79A(0.65)
 H79B(0.65) C80(0.65) H80A(0.65) H80B(0.65) C81(0.65) H81A(0.65) H81B(0.65)
 C82(0.65) H82A(0.65) H82B(0.65) C83(0.65) H83A(0.65) H83B(0.65) C84(0.65)
 H84A(0.65) H84B(0.65) C85(0.65) H85A(0.65) H85B(0.65) C86(0.65) H86A(0.65)
 H86B(0.65) C87(0.65) H87A(0.65) H87B(0.65) C88(0.65) H88A(0.65) H88B(0.65)
 C76A(0.35) H76C(0.35) H76D(0.35) C75A(0.35) H75C(0.35) H75D(0.35) C78A(0.35)
 H78C(0.35) H78D(0.35) C77A(0.35) H77C(0.35) H77D(0.35) C73A(0.35) H73C(0.35)
 H73D(0.35) C79A(0.35) H79C(0.35) H79D(0.35) C74A(0.35) H74C(0.35) H74D(0.35)
 C80A(0.35) H80C(0.35) H80D(0.35) C88A(0.35) H88C(0.35) H88D(0.35) C87A(0.35)
 H87C(0.35) H87D(0.35) C82A(0.35) H82C(0.35) H82D(0.35) C81A(0.35) H81C(0.35)
 H81D(0.35) C84A(0.35) H84C(0.35) H84D(0.35) C83A(0.35) H83C(0.35) H83D(0.35)
 C86A(0.35) H86C(0.35) H86D(0.35) C85A(0.35) H85C(0.35) H85D(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B),
  C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,
 H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,
 H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,H10H), C104(H10I,H10J),
 C76A(H76C,H76D), C75A(H75C,H75D), C78A(H78C,H78D), C77A(H77C,H77D), C73A(H73C,
 H73D), C79A(H79C,H79D), C74A(H74C,H74D), C80A(H80C,H80D), C88A(H88C,H88D),
 C87A(H87C,H87D), C82A(H82C,H82D), C81A(H81C,H81D), C84A(H84C,H84D), C83A(H83C,
 H83D), C86A(H86C,H86D), C85A(H85C,H85D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Sn1 Sn 0.34182(2) 1.00552(4) 0.08215(2) 0.01780(12) Uani 1 1 d . . . . .
Sn2 Sn 0.28592(2) 1.16624(4) 0.09403(2) 0.01783(11) Uani 1 1 d . . . . .
Sn3 Sn 0.31752(2) 0.93918(4) 0.17965(2) 0.01659(11) Uani 1 1 d . . . . .
Sn4 Sn 0.26969(2) 0.90723(4) 0.03379(2) 0.01871(12) Uani 1 1 d . . . . .
Sn5 Sn 0.20041(2) 1.15303(4) 0.14301(2) 0.01838(12) Uani 1 1 d . . . . .
Sn6 Sn 0.22622(2) 0.90097(4) 0.20423(2) 0.01670(11) Uani 1 1 d . . . . .
Sn7 Sn 0.17797(2) 0.93003(4) 0.05910(2) 0.02012(12) Uani 1 1 d . . . . .
Sn8 Sn 0.15074(2) 0.98549(4) 0.15569(2) 0.01835(12) Uani 1 1 d . . . . .
C1 C 0.2819(2) 1.2459(5) 0.0234(2) 0.0194(16) Uani 1 1 d . . . . .
C2 C 0.2435(3) 1.2948(6) 0.0070(3) 0.0282(18) Uani 1 1 d . . . . .
H2 H 0.2159 1.2901 0.0255 0.034 Uiso 1 1 calc R . . . .
C3 C 0.2445(3) 1.3500(6) -0.0357(3) 0.0311(19) Uani 1 1 d . . . . .
H3 H 0.2177 1.3823 -0.0462 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2838(3) 1.3584(6) -0.0630(3) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.2845 1.3969 -0.0921 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3225(3) 1.3108(6) -0.0481(3) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.3498 1.3163 -0.0670 0.036 Uiso 1 1 calc R . . . .
C6 C 0.3215(3) 1.2547(6) -0.0056(3) 0.0285(18) Uani 1 1 d . . . . .
H6 H 0.3483 1.2216 0.0040 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3211(2) 1.2710(5) 0.1390(2) 0.0189(15) Uani 1 1 d . . . . .
C8 C 0.3142(2) 1.3678(6) 0.1318(2) 0.0225(17) Uani 1 1 d . . . . .
H8 H 0.2966 1.3883 0.1038 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3321(2) 1.4331(5) 0.1643(3) 0.0248(17) Uani 1 1 d . . . . .
H9 H 0.3270 1.4976 0.1581 0.030 Uiso 1 1 calc R . . . .
C10 C 0.3577(3) 1.4057(6) 0.2062(3) 0.0290(18) Uani 1 1 d . . . . .
H10 H 0.3695 1.4507 0.2290 0.035 Uiso 1 1 calc R . . . .
C11 C 0.3653(2) 1.3119(6) 0.2136(3) 0.0261(17) Uani 1 1 d . . . . .
H11 H 0.3830 1.2923 0.2417 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3477(2) 1.2458(5) 0.1812(2) 0.0216(16) Uani 1 1 d . . . . .
H12 H 0.3538 1.1816 0.1874 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3485(2) 1.0227(5) 0.2404(2) 0.0180(15) Uani 1 1 d . . . . .
C14 C 0.3238(2) 1.0767(5) 0.2729(2) 0.0218(16) Uani 1 1 d . . . . .
H14 H 0.2914 1.0766 0.2704 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3447(3) 1.1313(6) 0.3091(2) 0.0266(18) Uani 1 1 d . . . . .
H15 H 0.3268 1.1677 0.3315 0.032 Uiso 1 1 calc R . . . .
C16 C 0.3916(3) 1.1325(6) 0.3125(3) 0.0306(19) Uani 1 1 d . . . . .
H16 H 0.4063 1.1699 0.3373 0.037 Uiso 1 1 calc R . . . .
C17 C 0.4171(3) 1.0804(6) 0.2804(3) 0.0263(18) Uani 1 1 d . . . . .
H17 H 0.4495 1.0814 0.2828 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3957(2) 1.0256(5) 0.2439(3) 0.0219(16) Uani 1 1 d . . . . .
H18 H 0.4137 0.9898 0.2213 0.026 Uiso 1 1 calc R . . . .
C19 C 0.3558(2) 0.8089(5) 0.1919(2) 0.0212(16) Uani 1 1 d . . . . .
C20 C 0.3944(3) 0.7890(6) 0.1635(3) 0.0287(19) Uani 1 1 d . . . . .
H20 H 0.4045 0.8317 0.1386 0.034 Uiso 1 1 calc R . . . .
C21 C 0.4183(3) 0.7057(6) 0.1719(3) 0.035(2) Uani 1 1 d . . . . .
H21 H 0.4445 0.6920 0.1523 0.042 Uiso 1 1 calc R . . . .
C22 C 0.4042(3) 0.6433(6) 0.2082(3) 0.0321(19) Uani 1 1 d . . . . .
H22 H 0.4205 0.5866 0.2134 0.038 Uiso 1 1 calc R . . . .
C23 C 0.3665(3) 0.6635(6) 0.2370(3) 0.0326(19) Uani 1 1 d . . . . .
H23 H 0.3567 0.6212 0.2622 0.039 Uiso 1 1 calc R . . . .
C24 C 0.3429(2) 0.7461(5) 0.2287(3) 0.0240(17) Uani 1 1 d . . . . .
H24 H 0.3171 0.7599 0.2489 0.029 Uiso 1 1 calc R . . . .
C25 C 0.2736(2) 0.9396(6) -0.0464(3) 0.0224(17) Uani 1 1 d . . . . .
C26 C 0.2612(2) 0.8758(6) -0.0839(3) 0.0229(17) Uani 1 1 d . . . . .
H26 H 0.2492 0.8165 -0.0748 0.027 Uiso 1 1 calc R . . . .
C27 C 0.2663(3) 0.8984(6) -0.1343(3) 0.0311(19) Uani 1 1 d . . . . .
H27 H 0.2581 0.8540 -0.1593 0.037 Uiso 1 1 calc R . . . .
C28 C 0.2833(3) 0.9849(7) -0.1488(3) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.2872 0.9994 -0.1834 0.044 Uiso 1 1 calc R . . . .
C29 C 0.2945(3) 1.0497(6) -0.1121(3) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.3053 1.1097 -0.1215 0.041 Uiso 1 1 calc R . . . .
C30 C 0.2900(3) 1.0271(6) -0.0619(3) 0.0257(17) Uani 1 1 d . . . . .
H30 H 0.2981 1.0721 -0.0371 0.031 Uiso 1 1 calc R . . . .
C31 C 0.2817(2) 0.7573(5) 0.0343(2) 0.0195(15) Uani 1 1 d . . . . .
C32 C 0.3181(3) 0.7209(6) 0.0616(3) 0.0309(19) Uani 1 1 d . . . . .
H32 H 0.3372 0.7622 0.0801 0.037 Uiso 1 1 calc R . . . .
C33 C 0.3275(3) 0.6247(6) 0.0627(3) 0.035(2) Uani 1 1 d . . . . .
H33 H 0.3525 0.6015 0.0819 0.042 Uiso 1 1 calc R . . . .
C34 C 0.3000(3) 0.5643(6) 0.0357(3) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.3065 0.4993 0.0354 0.042 Uiso 1 1 calc R . . . .
C35 C 0.2633(3) 0.5985(6) 0.0091(2) 0.0290(19) Uani 1 1 d . . . . .
H35 H 0.2442 0.5572 -0.0094 0.035 Uiso 1 1 calc R . . . .
C36 C 0.2544(3) 0.6937(5) 0.0094(3) 0.0261(17) Uani 1 1 d . . . . .
H36 H 0.2283 0.7160 -0.0084 0.031 Uiso 1 1 calc R . . . .
C37 C 0.1588(2) 1.2646(5) 0.1108(2) 0.0223(16) Uani 1 1 d . . . . .
C38 C 0.1160(3) 1.2475(6) 0.0913(3) 0.0316(19) Uani 1 1 d . . . . .
H38 H 0.1040 1.1859 0.0932 0.038 Uiso 1 1 calc R . . . .
C39 C 0.0898(3) 1.3161(7) 0.0690(4) 0.052(3) Uani 1 1 d . . . . .
H39 H 0.0601 1.3020 0.0567 0.062 Uiso 1 1 calc R . . . .
C40 C 0.1068(4) 1.4048(7) 0.0649(4) 0.050(3) Uani 1 1 d . . . . .
H40 H 0.0888 1.4525 0.0498 0.060 Uiso 1 1 calc R . . . .
C41 C 0.1497(3) 1.4249(6) 0.0824(3) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.1619 1.4859 0.0784 0.052 Uiso 1 1 calc R . . . .
C42 C 0.1755(3) 1.3555(6) 0.1060(3) 0.035(2) Uani 1 1 d . . . . .
H42 H 0.2048 1.3705 0.1191 0.042 Uiso 1 1 calc R . . . .
C43 C 0.2131(2) 1.2004(5) 0.2198(2) 0.0175(15) Uani 1 1 d . . . . .
C44 C 0.2386(2) 1.2789(5) 0.2325(3) 0.0234(17) Uani 1 1 d . . . . .
H44 H 0.2505 1.3174 0.2065 0.028 Uiso 1 1 calc R . . . .
C45 C 0.2471(3) 1.3019(6) 0.2821(3) 0.0269(18) Uani 1 1 d . . . . .
H45 H 0.2644 1.3564 0.2896 0.032 Uiso 1 1 calc R . . . .
C46 C 0.2310(2) 1.2474(6) 0.3210(3) 0.0267(18) Uani 1 1 d . . . . .
H46 H 0.2375 1.2635 0.3550 0.032 Uiso 1 1 calc R . . . .
C47 C 0.2055(3) 1.1698(6) 0.3099(3) 0.0285(18) Uani 1 1 d . . . . .
H47 H 0.1939 1.1319 0.3363 0.034 Uiso 1 1 calc R . . . .
C48 C 0.1965(2) 1.1466(5) 0.2603(2) 0.0222(16) Uani 1 1 d . . . . .
H48 H 0.1785 1.0927 0.2533 0.027 Uiso 1 1 calc R . . . .
C49 C 0.2239(2) 0.7490(5) 0.1942(3) 0.0216(16) Uani 1 1 d . . . . .
C50 C 0.2286(2) 0.6890(6) 0.2353(3) 0.0218(16) Uani 1 1 d . . . . .
H50 H 0.2306 0.7144 0.2683 0.026 Uiso 1 1 calc R . . . .
C51 C 0.2304(3) 0.5931(6) 0.2288(4) 0.037(2) Uani 1 1 d . . . . .
H51 H 0.2338 0.5529 0.2570 0.045 Uiso 1 1 calc R . . . .
C52 C 0.2273(2) 0.5565(6) 0.1809(3) 0.034(2) Uani 1 1 d . . . . .
H52 H 0.2285 0.4908 0.1762 0.041 Uiso 1 1 calc R . . . .
C53 C 0.2225(3) 0.6137(6) 0.1404(3) 0.038(2) Uani 1 1 d . . . . .
H53 H 0.2202 0.5878 0.1076 0.046 Uiso 1 1 calc R . . . .
C54 C 0.2210(3) 0.7101(6) 0.1471(3) 0.0277(18) Uani 1 1 d . . . . .
H54 H 0.2180 0.7496 0.1185 0.033 Uiso 1 1 calc R . . . .
C55 C 0.2154(2) 0.9060(5) 0.2859(2) 0.0207(16) Uani 1 1 d . . . . .
C56 C 0.2498(2) 0.8929(5) 0.3211(2) 0.0227(17) Uani 1 1 d . . . . .
H56 H 0.2806 0.8871 0.3101 0.027 Uiso 1 1 calc R . . . .
C57 C 0.2401(3) 0.8883(6) 0.3723(2) 0.0274(18) Uani 1 1 d . . . . .
H57 H 0.2641 0.8788 0.3959 0.033 Uiso 1 1 calc R . . . .
C58 C 0.1957(3) 0.8974(6) 0.3887(3) 0.0295(19) Uani 1 1 d . . . . .
H58 H 0.1891 0.8944 0.4237 0.035 Uiso 1 1 calc R . . . .
C59 C 0.1605(3) 0.9108(6) 0.3542(3) 0.0272(18) Uani 1 1 d . . . . .
H59 H 0.1298 0.9165 0.3652 0.033 Uiso 1 1 calc R . . . .
C60 C 0.1709(2) 0.9158(5) 0.3034(3) 0.0234(17) Uani 1 1 d . . . . .
H60 H 0.1469 0.9263 0.2799 0.028 Uiso 1 1 calc R . . . .
C61 C 0.1462(3) 1.0350(6) 0.0118(2) 0.0255(18) Uani 1 1 d . . . . .
C62 C 0.0989(3) 1.0336(7) 0.0099(3) 0.032(2) Uani 1 1 d . . . . .
H62 H 0.0828 0.9841 0.0256 0.039 Uiso 1 1 calc R . . . .
C63 C 0.0747(3) 1.1036(8) -0.0149(3) 0.050(3) Uani 1 1 d . . . . .
H63 H 0.0423 1.1018 -0.0156 0.060 Uiso 1 1 calc R . . . .
C64 C 0.0976(4) 1.1755(7) -0.0383(4) 0.053(3) Uani 1 1 d . . . . .
H64 H 0.0811 1.2244 -0.0543 0.064 Uiso 1 1 calc R . . . .
C65 C 0.1454(3) 1.1761(6) -0.0383(3) 0.045(2) Uani 1 1 d . . . . .
H65 H 0.1616 1.2235 -0.0558 0.054 Uiso 1 1 calc R . . . .
C66 C 0.1690(3) 1.1068(6) -0.0124(3) 0.034(2) Uani 1 1 d . . . . .
H66 H 0.2015 1.1086 -0.0113 0.041 Uiso 1 1 calc R . . . .
C67 C 0.1369(3) 0.8094(6) 0.0359(3) 0.0289(18) Uani 1 1 d . . . . .
C68 C 0.1168(3) 0.7534(7) 0.0713(3) 0.050(3) Uani 1 1 d . . . . .
H68 H 0.1225 0.7648 0.1060 0.060 Uiso 1 1 calc R . . . .
C69 C 0.0883(4) 0.6806(9) 0.0575(4) 0.080(4) Uani 1 1 d . . . . .
H69 H 0.0737 0.6441 0.0826 0.096 Uiso 1 1 calc R . . . .
C70 C 0.0811(4) 0.6610(8) 0.0076(4) 0.076(4) Uani 1 1 d . . . . .
H70 H 0.0626 0.6094 -0.0020 0.091 Uiso 1 1 calc R . . . .
C71 C 0.1011(3) 0.7174(7) -0.0290(4) 0.053(3) Uani 1 1 d . . . . .
H71 H 0.0960 0.7049 -0.0636 0.064 Uiso 1 1 calc R . . . .
C72 C 0.1285(3) 0.7917(7) -0.0146(3) 0.039(2) Uani 1 1 d . . . . .
H72 H 0.1417 0.8308 -0.0395 0.047 Uiso 1 1 calc R . . . .
O1 O 0.60702(18) 1.3168(4) 0.1274(2) 0.0464(16) Uani 1 1 d D . . . .
O2 O 0.5630(2) 1.4230(5) 0.0573(2) 0.0525(18) Uani 1 1 d D . . . .
O3 O 0.5341(2) 1.2612(5) 0.0064(2) 0.0563(19) Uani 1 1 d D . . . .
O4 O 0.57958(19) 1.1574(5) 0.0800(2) 0.0512(18) Uani 1 1 d D . . . .
O5 O 0.52023(19) 1.3925(5) 0.1624(3) 0.065(2) Uani 1 1 d D . . . .
O6 O 0.4661(2) 1.3836(5) 0.0769(3) 0.0558(19) Uani 1 1 d D . . . .
O7 O 0.47545(18) 1.1911(4) 0.0881(2) 0.0420(15) Uani 1 1 d D . . . .
O8 O 0.52731(19) 1.2040(5) 0.1724(2) 0.0523(19) Uani 1 1 d D . . . .
C73 C 0.6211(5) 1.4123(6) 0.1224(4) 0.043(4) Uani 0.65 1 d D U P A 1
H73A H 0.6541 1.4194 0.1301 0.052 Uiso 0.65 1 calc R . P A 1
H73B H 0.6034 1.4535 0.1450 0.052 Uiso 0.65 1 calc R . P A 1
C74 C 0.6111(3) 1.4350(11) 0.0669(4) 0.043(3) Uani 0.65 1 d D U P A 1
H74A H 0.6201 1.5002 0.0595 0.051 Uiso 0.65 1 calc R . P A 1
H74B H 0.6289 1.3930 0.0449 0.051 Uiso 0.65 1 calc R . P A 1
C75 C 0.5521(6) 1.4196(12) 0.0048(3) 0.054(5) Uani 0.65 1 d D U P A 1
H75A H 0.5691 1.4695 -0.0129 0.064 Uiso 0.65 1 calc R . P A 1
H75B H 0.5190 1.4317 0.0003 0.064 Uiso 0.65 1 calc R . P A 1
C76 C 0.5639(5) 1.3248(9) -0.0189(5) 0.056(4) Uani 0.65 1 d D U P A 1
H76A H 0.5579 1.3251 -0.0556 0.067 Uiso 0.65 1 calc R . P A 1
H76B H 0.5964 1.3084 -0.0129 0.067 Uiso 0.65 1 calc R . P A 1
C77 C 0.5522(4) 1.1682(7) 0.0014(6) 0.059(4) Uani 0.65 1 d D U P A 1
H77A H 0.5579 1.1574 -0.0348 0.071 Uiso 0.65 1 calc R . P A 1
H77B H 0.5278 1.1242 0.0115 0.071 Uiso 0.65 1 calc R . P A 1
C78 C 0.5958(4) 1.1405(12) 0.0302(3) 0.048(3) Uani 0.65 1 d D U P A 1
H78A H 0.6040 1.0742 0.0248 0.058 Uiso 0.65 1 calc R . P A 1
H78B H 0.6221 1.1810 0.0215 0.058 Uiso 0.65 1 calc R . P A 1
C79 C 0.6172(3) 1.1547(9) 0.1151(4) 0.033(3) Uani 0.65 1 d D U P A 1
H79A H 0.6391 1.1059 0.1045 0.040 Uiso 0.65 1 calc R . P A 1
H79B H 0.6056 1.1373 0.1488 0.040 Uiso 0.65 1 calc R . P A 1
C80 C 0.6422(3) 1.2490(7) 0.1187(5) 0.029(3) Uani 0.65 1 d D U P A 1
H80A H 0.6645 1.2487 0.1468 0.035 Uiso 0.65 1 calc R . P A 1
H80B H 0.6586 1.2628 0.0871 0.035 Uiso 0.65 1 calc R . P A 1
C81 C 0.4756(3) 1.4339(11) 0.1693(5) 0.054(4) Uani 0.65 1 d D U P B 1
H81A H 0.4765 1.4898 0.1912 0.065 Uiso 0.65 1 calc R . P B 1
H81B H 0.4528 1.3886 0.1820 0.065 Uiso 0.65 1 calc R . P B 1
C82 C 0.4684(5) 1.4579(8) 0.1142(4) 0.048(4) Uani 0.65 1 d D U P B 1
H82A H 0.4396 1.4941 0.1117 0.058 Uiso 0.65 1 calc R . P B 1
H82B H 0.4935 1.5004 0.1042 0.058 Uiso 0.65 1 calc R . P B 1
C83 C 0.4249(3) 1.3288(9) 0.0841(6) 0.048(3) Uani 0.65 1 d D U P B 1
H83A H 0.3985 1.3570 0.0662 0.058 Uiso 0.65 1 calc R . P B 1
H83B H 0.4175 1.3224 0.1202 0.058 Uiso 0.65 1 calc R . P B 1
C84 C 0.4380(4) 1.2356(10) 0.0612(5) 0.048(4) Uani 0.65 1 d D U P B 1
H84A H 0.4111 1.1936 0.0616 0.057 Uiso 0.65 1 calc R . P B 1
H84B H 0.4470 1.2452 0.0257 0.057 Uiso 0.65 1 calc R . P B 1
C85 C 0.4601(4) 1.1379(9) 0.1313(4) 0.035(3) Uani 0.65 1 d D U P B 1
H85A H 0.4453 1.0790 0.1205 0.042 Uiso 0.65 1 calc R . P B 1
H85B H 0.4380 1.1746 0.1514 0.042 Uiso 0.65 1 calc R . P B 1
C86 C 0.5029(4) 1.1176(7) 0.1619(5) 0.047(4) Uani 0.65 1 d D U P B 1
H86A H 0.4944 1.0869 0.1939 0.056 Uiso 0.65 1 calc R . P B 1
H86B H 0.5229 1.0745 0.1429 0.056 Uiso 0.65 1 calc R . P B 1
C87 C 0.5092(5) 1.2470(9) 0.2176(4) 0.052(4) Uani 0.65 1 d D U P B 1
H87A H 0.5207 1.2169 0.2487 0.062 Uiso 0.65 1 calc R . P B 1
H87B H 0.4754 1.2484 0.2178 0.062 Uiso 0.65 1 calc R . P B 1
C88 C 0.5299(5) 1.3432(11) 0.2094(5) 0.058(4) Uani 0.65 1 d D U P B 1
H88A H 0.5197 1.3837 0.2373 0.069 Uiso 0.65 1 calc R . P B 1
H88B H 0.5635 1.3369 0.2124 0.069 Uiso 0.65 1 calc R . P B 1
Li1 Li 0.5357(5) 1.2869(11) 0.0987(5) 0.037(3) Uani 1 1 d . . . . .
O9 O 0.01016(18) 1.0565(4) 0.2543(2) 0.0361(14) Uani 1 1 d . . . . .
O10 O -0.00983(18) 1.1468(4) 0.1642(2) 0.0398(15) Uani 1 1 d . . . . .
O11 O -0.02496(17) 0.9715(4) 0.1260(2) 0.0367(14) Uani 1 1 d . . . . .
O12 O -0.00563(17) 0.8800(4) 0.2141(2) 0.0372(14) Uani 1 1 d . . . . .
O13 O -0.08268(17) 1.1512(4) 0.2425(2) 0.0347(14) Uani 1 1 d . . . . .
O14 O -0.11029(17) 1.0878(4) 0.14883(19) 0.0299(13) Uani 1 1 d . . . . .
O15 O -0.10665(16) 0.9076(4) 0.18397(19) 0.0290(13) Uani 1 1 d . . . . .
O16 O -0.07972(18) 0.9698(4) 0.2765(2) 0.0364(14) Uani 1 1 d . . . . .
C89 C 0.0276(3) 1.1470(7) 0.2429(4) 0.047(2) Uani 1 1 d . . . . .
H89A H 0.0577 1.1550 0.2594 0.057 Uiso 1 1 calc R . . . .
H89B H 0.0066 1.1949 0.2566 0.057 Uiso 1 1 calc R . . . .
C90 C 0.0326(3) 1.1619(7) 0.1875(4) 0.049(3) Uani 1 1 d . . . . .
H90A H 0.0431 1.2264 0.1808 0.058 Uiso 1 1 calc R . . . .
H90B H 0.0555 1.1180 0.1738 0.058 Uiso 1 1 calc R . . . .
C91 C -0.0079(3) 1.1288(7) 0.1117(3) 0.045(2) Uani 1 1 d . . . . .
H91A H 0.0143 1.1719 0.0959 0.054 Uiso 1 1 calc R . . . .
H91B H -0.0383 1.1410 0.0964 0.054 Uiso 1 1 calc R . . . .
C92 C 0.0058(3) 1.0304(7) 0.1012(4) 0.047(2) Uani 1 1 d . . . . .
H92A H 0.0049 1.0182 0.0645 0.056 Uiso 1 1 calc R . . . .
H92B H 0.0373 1.0190 0.1135 0.056 Uiso 1 1 calc R . . . .
C93 C -0.0107(3) 0.8757(6) 0.1273(3) 0.036(2) Uani 1 1 d . . . . .
H93A H 0.0059 0.8607 0.0960 0.043 Uiso 1 1 calc R . . . .
H93B H -0.0379 0.8349 0.1290 0.043 Uiso 1 1 calc R . . . .
C94 C 0.0192(3) 0.8570(7) 0.1710(3) 0.040(2) Uani 1 1 d . . . . .
H94A H 0.0281 0.7903 0.1718 0.048 Uiso 1 1 calc R . . . .
H94B H 0.0473 0.8954 0.1691 0.048 Uiso 1 1 calc R . . . .
C95 C 0.0221(3) 0.8958(6) 0.2590(3) 0.038(2) Uani 1 1 d . . . . .
H95A H 0.0458 0.8465 0.2614 0.045 Uiso 1 1 calc R . . . .
H95B H 0.0025 0.8908 0.2891 0.045 Uiso 1 1 calc R . . . .
C96 C 0.0445(3) 0.9878(7) 0.2588(4) 0.042(2) Uani 1 1 d . . . . .
H96A H 0.0619 0.9971 0.2904 0.051 Uiso 1 1 calc R . . . .
H96B H 0.0659 0.9922 0.2302 0.051 Uiso 1 1 calc R . . . .
C97 C -0.1076(3) 1.2081(6) 0.2085(3) 0.037(2) Uani 1 1 d . . . . .
H97A H -0.0859 1.2437 0.1874 0.044 Uiso 1 1 calc R . . . .
H97B H -0.1261 1.2536 0.2277 0.044 Uiso 1 1 calc R . . . .
C98 C -0.1386(3) 1.1519(6) 0.1751(3) 0.034(2) Uani 1 1 d . . . . .
H98A H -0.1615 1.1179 0.1955 0.041 Uiso 1 1 calc R . . . .
H98B H -0.1549 1.1932 0.1512 0.041 Uiso 1 1 calc R . . . .
C99 C -0.1352(3) 1.0151(6) 0.1244(3) 0.0300(19) Uani 1 1 d . . . . .
H99A H -0.1165 0.9883 0.0971 0.036 Uiso 1 1 calc R . . . .
H99B H -0.1634 1.0412 0.1093 0.036 Uiso 1 1 calc R . . . .
C100 C -0.1477(2) 0.9393(6) 0.1610(3) 0.0285(18) Uani 1 1 d . . . . .
H10A H -0.1688 0.9639 0.1868 0.034 Uiso 1 1 calc R . . . .
H10B H -0.1630 0.8872 0.1432 0.034 Uiso 1 1 calc R . . . .
C101 C -0.1137(3) 0.8525(6) 0.2276(3) 0.0293(18) Uani 1 1 d . . . . .
H10C H -0.0873 0.8102 0.2325 0.035 Uiso 1 1 calc R . . . .
H10D H -0.1413 0.8135 0.2229 0.035 Uiso 1 1 calc R . . . .
C102 C -0.1194(3) 0.9127(6) 0.2735(3) 0.034(2) Uani 1 1 d . . . . .
H10E H -0.1472 0.9517 0.2704 0.041 Uiso 1 1 calc R . . . .
H10F H -0.1221 0.8734 0.3040 0.041 Uiso 1 1 calc R . . . .
C103 C -0.0839(3) 1.0468(7) 0.3108(3) 0.037(2) Uani 1 1 d . . . . .
H10G H -0.0531 1.0665 0.3221 0.045 Uiso 1 1 calc R . . . .
H10H H -0.1013 1.0265 0.3408 0.045 Uiso 1 1 calc R . . . .
C104 C -0.1078(3) 1.1279(7) 0.2869(3) 0.039(2) Uani 1 1 d . . . . .
H10I H -0.1396 1.1110 0.2781 0.047 Uiso 1 1 calc R . . . .
H10J H -0.1084 1.1817 0.3103 0.047 Uiso 1 1 calc R . . . .
Li2 Li -0.0540(4) 1.0198(10) 0.1997(5) 0.032(3) Uani 1 1 d . . . . .
C76A C 0.5286(9) 1.3518(10) -0.0160(9) 0.054(5) Uani 0.35 1 d D U P A 2
H76C H 0.4980 1.3769 -0.0078 0.065 Uiso 0.35 1 calc R . P A 2
H76D H 0.5309 1.3465 -0.0531 0.065 Uiso 0.35 1 calc R . P A 2
C75A C 0.5657(11) 1.419(3) 0.0036(3) 0.046(6) Uani 0.35 1 d D U P A 2
H75C H 0.5963 1.3964 -0.0066 0.055 Uiso 0.35 1 calc R . P A 2
H75D H 0.5610 1.4819 -0.0109 0.055 Uiso 0.35 1 calc R . P A 2
C78A C 0.5685(11) 1.133(2) 0.0290(4) 0.065(6) Uani 0.35 1 d D U P A 2
H78C H 0.5390 1.0998 0.0311 0.078 Uiso 0.35 1 calc R . P A 2
H78D H 0.5914 1.0856 0.0195 0.078 Uiso 0.35 1 calc R . P A 2
C77A C 0.5639(10) 1.1959(17) -0.0178(9) 0.061(5) Uani 0.35 1 d D U P A 2
H77C H 0.5933 1.2241 -0.0282 0.073 Uiso 0.35 1 calc R . P A 2
H77D H 0.5492 1.1637 -0.0466 0.073 Uiso 0.35 1 calc R . P A 2
C73A C 0.6275(9) 1.3903(14) 0.0985(11) 0.052(6) Uani 0.35 1 d D U P A 2
H73C H 0.6386 1.3634 0.0665 0.063 Uiso 0.35 1 calc R . P A 2
H73D H 0.6545 1.4138 0.1172 0.063 Uiso 0.35 1 calc R . P A 2
C79A C 0.6275(3) 1.175(2) 0.0753(8) 0.046(5) Uani 0.35 1 d D U P A 2
H79C H 0.6353 1.2158 0.0466 0.055 Uiso 0.35 1 calc R . P A 2
H79D H 0.6463 1.1174 0.0751 0.055 Uiso 0.35 1 calc R . P A 2
C74A C 0.5963(8) 1.4738(15) 0.0860(11) 0.058(6) Uani 0.35 1 d D U P A 2
H74C H 0.5831 1.5026 0.1166 0.070 Uiso 0.35 1 calc R . P A 2
H74D H 0.6121 1.5219 0.0658 0.070 Uiso 0.35 1 calc R . P A 2
C80A C 0.6275(9) 1.2258(10) 0.1262(9) 0.041(6) Uani 0.35 1 d D U P A 2
H80C H 0.6113 1.1859 0.1509 0.049 Uiso 0.35 1 calc R . P A 2
H80D H 0.6595 1.2317 0.1379 0.049 Uiso 0.35 1 calc R . P A 2
C88A C 0.4978(9) 1.3663(17) 0.2088(7) 0.060(5) Uani 0.35 1 d D U P B 2
H88C H 0.4648 1.3523 0.2050 0.072 Uiso 0.35 1 calc R . P B 2
H88D H 0.5035 1.4095 0.2372 0.072 Uiso 0.35 1 calc R . P B 2
C87A C 0.5285(10) 1.2809(14) 0.2082(9) 0.052(6) Uani 0.35 1 d D U P B 2
H87C H 0.5601 1.3054 0.2071 0.062 Uiso 0.35 1 calc R . P B 2
H87D H 0.5250 1.2517 0.2418 0.062 Uiso 0.35 1 calc R . P B 2
C82A C 0.4468(7) 1.4502(19) 0.1120(9) 0.052(5) Uani 0.35 1 d D U P B 2
H82C H 0.4224 1.4229 0.1331 0.063 Uiso 0.35 1 calc R . P B 2
H82D H 0.4357 1.5079 0.0954 0.063 Uiso 0.35 1 calc R . P B 2
C81A C 0.4913(8) 1.4644(14) 0.1405(11) 0.060(6) Uani 0.35 1 d D U P B 2
H81C H 0.5113 1.4999 0.1174 0.072 Uiso 0.35 1 calc R . P B 2
H81D H 0.4839 1.5074 0.1684 0.072 Uiso 0.35 1 calc R . P B 2
C84A C 0.4307(4) 1.231(2) 0.0788(13) 0.049(6) Uani 0.35 1 d D U P B 2
H84C H 0.4156 1.2463 0.1110 0.059 Uiso 0.35 1 calc R . P B 2
H84D H 0.4113 1.1868 0.0600 0.059 Uiso 0.35 1 calc R . P B 2
C83A C 0.4374(9) 1.3199(16) 0.0482(8) 0.056(5) Uani 0.35 1 d D U P B 2
H83C H 0.4521 1.3048 0.0158 0.068 Uiso 0.35 1 calc R . P B 2
H83D H 0.4074 1.3494 0.0411 0.068 Uiso 0.35 1 calc R . P B 2
C86A C 0.4866(7) 1.147(2) 0.1745(8) 0.053(5) Uani 0.35 1 d D U P B 2
H86C H 0.4587 1.1835 0.1818 0.064 Uiso 0.35 1 calc R . P B 2
H86D H 0.4895 1.0946 0.1989 0.064 Uiso 0.35 1 calc R . P B 2
C85A C 0.4883(9) 1.1136(12) 0.1204(7) 0.051(5) Uani 0.35 1 d D U P B 2
H85C H 0.5196 1.0922 0.1121 0.061 Uiso 0.35 1 calc R . P B 2
H85D H 0.4670 1.0607 0.1153 0.061 Uiso 0.35 1 calc R . P B 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
Sn1 Sn2 2.8409(7) . ?
Sn1 Sn3 2.8533(6) . ?
Sn1 Sn4 2.8385(7) . ?
Sn2 Sn5 2.8319(6) . ?
Sn2 C1 2.199(7) . ?
Sn2 C7 2.174(7) . ?
Sn3 Sn6 2.8063(7) . ?
Sn3 C13 2.201(7) . ?
Sn3 C19 2.199(8) . ?
Sn4 Sn7 2.7884(7) . ?
Sn4 C25 2.185(7) . ?
Sn4 C31 2.175(7) . ?
Sn5 Sn8 2.8247(7) . ?
Sn5 C37 2.180(7) . ?
Sn5 C43 2.180(6) . ?
Sn6 Sn8 2.8241(7) . ?
Sn6 C49 2.193(8) . ?
Sn6 C55 2.197(6) . ?
Sn7 Sn8 2.8063(7) . ?
Sn7 C61 2.165(8) . ?
Sn7 C67 2.190(8) . ?
C1 C2 1.394(10) . ?
C1 C6 1.400(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(10) . ?
C7 C12 1.407(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(10) . ?
C13 C18 1.384(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(10) . ?
C19 C24 1.382(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(10) . ?
C25 C30 1.402(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(10) . ?
C31 C36 1.379(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.403(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(10) . ?
C37 C42 1.395(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.364(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(10) . ?
C43 C48 1.413(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.370(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(10) . ?
C49 C54 1.372(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.359(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(10) . ?
C55 C60 1.391(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(10) . ?
C61 C66 1.385(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.379(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.397(13) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.373(12) . ?
C67 C72 1.386(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.382(13) . ?
C69 H69 0.9500 . ?
C69 C70 1.371(15) . ?
C70 H70 0.9500 . ?
C70 C71 1.395(14) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(12) . ?
C72 H72 0.9500 . ?
O1 C73 1.435(5) . ?
O1 C80 1.432(5) . ?
O1 Li1 2.260(15) . ?
O1 C73A 1.435(5) . ?
O1 C80A 1.433(5) . ?
O2 C74 1.437(5) . ?
O2 C75 1.431(5) . ?
O2 Li1 2.378(16) . ?
O2 C75A 1.433(5) . ?
O2 C74A 1.433(5) . ?
O3 C76 1.430(5) . ?
O3 C77 1.438(5) . ?
O3 Li1 2.480(15) . ?
O3 C76A 1.436(5) . ?
O3 C77A 1.432(5) . ?
O4 C78 1.430(5) . ?
O4 C79 1.440(5) . ?
O4 Li1 2.310(15) . ?
O4 C78A 1.435(5) . ?
O4 C79A 1.430(5) . ?
O5 C81 1.446(5) . ?
O5 C88 1.460(5) . ?
O5 Li1 2.316(15) . ?
O5 C88A 1.449(5) . ?
O5 C81A 1.454(5) . ?
O6 C82 1.456(5) . ?
O6 C83 1.450(5) . ?
O6 Li1 2.526(16) . ?
O6 C82A 1.450(5) . ?
O6 C83A 1.453(5) . ?
O7 C84 1.450(5) . ?
O7 C85 1.452(5) . ?
O7 Li1 2.249(15) . ?
O7 C84A 1.451(5) . ?
O7 C85A 1.451(5) . ?
O8 C86 1.456(5) . ?
O8 C87 1.451(5) . ?
O8 Li1 2.305(16) . ?
O8 C87A 1.454(5) . ?
O8 C86A 1.449(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.538(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.537(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.537(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.538(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.518(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.517(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.516(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.519(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O9 C89 1.425(10) . ?
O9 C96 1.410(10) . ?
O9 Li2 2.424(15) . ?
O10 C90 1.401(10) . ?
O10 C91 1.421(10) . ?
O10 Li2 2.425(15) . ?
O11 C92 1.399(10) . ?
O11 C93 1.434(10) . ?
O11 Li2 2.249(14) . ?
O12 C94 1.399(9) . ?
O12 C95 1.458(10) . ?
O12 Li2 2.479(15) . ?
O13 C97 1.416(10) . ?
O13 C104 1.432(9) . ?
O13 Li2 2.355(15) . ?
O14 C98 1.421(9) . ?
O14 C99 1.426(9) . ?
O14 Li2 2.339(15) . ?
O15 C100 1.419(8) . ?
O15 C101 1.418(9) . ?
O15 Li2 2.263(15) . ?
O16 C102 1.421(9) . ?
O16 C103 1.435(10) . ?
O16 Li2 2.294(14) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.496(13) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.492(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.476(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.470(12) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.499(11) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.502(11) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.504(11) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C104 1.495(12) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C75A 1.538(9) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C78A C77A 1.537(9) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.538(9) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A C80A 1.537(9) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C88A C87A 1.518(9) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C82A C81A 1.517(9) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A C83A 1.517(9) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C86A C85A 1.516(9) . ?
C85A H85C 0.9900 . ?
C85A H85D 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
Sn2 Sn1 Sn3 91.284(19) . . ?
Sn4 Sn1 Sn2 91.41(2) . . ?
Sn4 Sn1 Sn3 93.353(19) . . ?
Sn5 Sn2 Sn1 120.48(2) . . ?
C1 Sn2 Sn1 110.68(19) . . ?
C1 Sn2 Sn5 112.58(18) . . ?
C7 Sn2 Sn1 110.37(19) . . ?
C7 Sn2 Sn5 102.12(17) . . ?
C7 Sn2 C1 97.8(3) . . ?
Sn6 Sn3 Sn1 121.19(2) . . ?
C13 Sn3 Sn1 112.44(17) . . ?
C13 Sn3 Sn6 108.93(17) . . ?
C19 Sn3 Sn1 106.73(18) . . ?
C19 Sn3 Sn6 106.58(19) . . ?
C19 Sn3 C13 98.3(3) . . ?
Sn7 Sn4 Sn1 123.14(2) . . ?
C25 Sn4 Sn1 107.1(2) . . ?
C25 Sn4 Sn7 105.42(18) . . ?
C31 Sn4 Sn1 111.50(18) . . ?
C31 Sn4 Sn7 105.64(18) . . ?
C31 Sn4 C25 101.9(3) . . ?
Sn8 Sn5 Sn2 124.57(2) . . ?
C37 Sn5 Sn2 105.25(17) . . ?
C37 Sn5 Sn8 112.50(19) . . ?
C43 Sn5 Sn2 105.25(17) . . ?
C43 Sn5 Sn8 103.73(19) . . ?
C43 Sn5 C37 103.4(3) . . ?
Sn3 Sn6 Sn8 123.57(2) . . ?
C49 Sn6 Sn3 101.18(17) . . ?
C49 Sn6 Sn8 110.22(18) . . ?
C49 Sn6 C55 98.5(3) . . ?
C55 Sn6 Sn3 111.44(18) . . ?
C55 Sn6 Sn8 108.76(19) . . ?
Sn4 Sn7 Sn8 122.11(2) . . ?
C61 Sn7 Sn4 110.62(19) . . ?
C61 Sn7 Sn8 102.20(18) . . ?
C61 Sn7 C67 98.6(3) . . ?
C67 Sn7 Sn4 111.5(2) . . ?
C67 Sn7 Sn8 108.86(19) . . ?
Sn6 Sn8 Sn5 90.96(2) . . ?
Sn7 Sn8 Sn5 89.002(19) . . ?
Sn7 Sn8 Sn6 94.13(2) . . ?
C2 C1 Sn2 124.6(5) . . ?
C2 C1 C6 116.8(7) . . ?
C6 C1 Sn2 118.5(5) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(7) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(7) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(7) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 Sn2 122.3(5) . . ?
C12 C7 Sn2 121.4(5) . . ?
C12 C7 C8 115.9(7) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(7) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(7) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(7) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.7(7) . . ?
C11 C12 H12 119.1 . . ?
C14 C13 Sn3 123.5(5) . . ?
C14 C13 C18 118.1(7) . . ?
C18 C13 Sn3 118.2(5) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(7) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(7) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.5(7) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 Sn3 120.5(6) . . ?
C24 C19 Sn3 121.0(5) . . ?
C24 C19 C20 118.4(7) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(8) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(7) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(8) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(8) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 122.0(7) . . ?
C19 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C26 C25 Sn4 122.8(6) . . ?
C26 C25 C30 117.5(6) . . ?
C30 C25 Sn4 119.7(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(7) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(7) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(7) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(8) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.1 . . ?
C29 C30 C25 121.8(7) . . ?
C29 C30 H30 119.1 . . ?
C32 C31 Sn4 119.9(6) . . ?
C36 C31 Sn4 123.7(5) . . ?
C36 C31 C32 116.4(7) . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.0(8) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(8) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(8) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(8) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 122.8(7) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C38 C37 Sn5 121.5(6) . . ?
C38 C37 C42 116.7(7) . . ?
C42 C37 Sn5 121.7(6) . . ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 122.6(8) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(9) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.1(9) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(9) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 121.1(8) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 Sn5 124.5(5) . . ?
C44 C43 C48 116.2(6) . . ?
C48 C43 Sn5 119.2(5) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(7) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.4(7) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 118.9(7) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.1(7) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 118.9 . . ?
C47 C48 C43 122.1(7) . . ?
C47 C48 H48 118.9 . . ?
C50 C49 Sn6 120.8(5) . . ?
C54 C49 Sn6 121.0(6) . . ?
C54 C49 C50 118.1(7) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.1(7) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(8) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(8) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(8) . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 121.0(8) . . ?
C49 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C56 C55 Sn6 123.8(5) . . ?
C56 C55 C60 117.8(6) . . ?
C60 C55 Sn6 118.3(5) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.0(6) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.1(7) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(7) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.0(7) . . ?
C60 C59 H59 120.5 . . ?
C55 C60 H60 119.0 . . ?
C59 C60 C55 122.1(7) . . ?
C59 C60 H60 119.0 . . ?
C62 C61 Sn7 116.0(6) . . ?
C62 C61 C66 118.5(8) . . ?
C66 C61 Sn7 125.3(6) . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 121.0(9) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(9) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.5(9) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 120.3 . . ?
C66 C65 C64 119.3(9) . . ?
C66 C65 H65 120.3 . . ?
C61 C66 C65 121.4(8) . . ?
C61 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C68 C67 Sn7 120.3(6) . . ?
C68 C67 C72 118.8(8) . . ?
C72 C67 Sn7 120.8(6) . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.3(9) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(11) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.2 . . ?
C69 C70 C71 119.5(10) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 120.1 . . ?
C72 C71 C70 119.8(9) . . ?
C72 C71 H71 120.1 . . ?
C67 C72 H72 119.7 . . ?
C71 C72 C67 120.5(9) . . ?
C71 C72 H72 119.7 . . ?
C73 O1 Li1 114.5(8) . . ?
C80 O1 C73 115.0(9) . . ?
C80 O1 Li1 118.7(7) . . ?
C73A O1 Li1 110.2(13) . . ?
C80A O1 Li1 101.9(13) . . ?
C80A O1 C73A 118.7(16) . . ?
C74 O2 Li1 110.3(7) . . ?
C75 O2 C74 113.0(10) . . ?
C75 O2 Li1 110.4(9) . . ?
C75A O2 Li1 116.6(13) . . ?
C75A O2 C74A 120.8(18) . . ?
C74A O2 Li1 113.5(13) . . ?
C76 O3 C77 108.7(10) . . ?
C76 O3 Li1 111.3(8) . . ?
C77 O3 Li1 102.9(8) . . ?
C76A O3 Li1 106.2(12) . . ?
C77A O3 Li1 122.2(12) . . ?
C77A O3 C76A 118.0(15) . . ?
C78 O4 C79 109.9(8) . . ?
C78 O4 Li1 121.5(8) . . ?
C79 O4 Li1 107.9(7) . . ?
C78A O4 Li1 105.8(15) . . ?
C79A O4 Li1 115.1(12) . . ?
C79A O4 C78A 100.2(16) . . ?
C81 O5 C88 105.1(10) . . ?
C81 O5 Li1 122.6(8) . . ?
C88 O5 Li1 105.8(9) . . ?
C88A O5 Li1 123.0(12) . . ?
C88A O5 C81A 105.0(15) . . ?
C81A O5 Li1 106.5(13) . . ?
C82 O6 Li1 102.1(8) . . ?
C83 O6 C82 110.0(9) . . ?
C83 O6 Li1 110.0(7) . . ?
C82A O6 Li1 122.0(11) . . ?
C82A O6 C83A 121.6(16) . . ?
C83A O6 Li1 103.9(13) . . ?
C84 O7 C85 112.6(9) . . ?
C84 O7 Li1 112.5(8) . . ?
C85 O7 Li1 117.8(7) . . ?
C84A O7 Li1 119.0(14) . . ?
C84A O7 C85A 129.5(14) . . ?
C85A O7 Li1 101.0(12) . . ?
C86 O8 Li1 109.1(7) . . ?
C87 O8 C86 109.8(9) . . ?
C87 O8 Li1 121.7(8) . . ?
C87A O8 Li1 99.5(13) . . ?
C86A O8 Li1 114.5(12) . . ?
C86A O8 C87A 114.9(16) . . ?
O1 C73 H73A 111.0 . . ?
O1 C73 H73B 111.0 . . ?
O1 C73 C74 103.6(9) . . ?
H73A C73 H73B 109.0 . . ?
C74 C73 H73A 111.0 . . ?
C74 C73 H73B 111.0 . . ?
O2 C74 C73 109.1(9) . . ?
O2 C74 H74A 109.9 . . ?
O2 C74 H74B 109.9 . . ?
C73 C74 H74A 109.9 . . ?
C73 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
O2 C75 H75A 109.1 . . ?
O2 C75 H75B 109.1 . . ?
O2 C75 C76 112.4(11) . . ?
H75A C75 H75B 107.9 . . ?
C76 C75 H75A 109.1 . . ?
C76 C75 H75B 109.1 . . ?
O3 C76 C75 103.2(11) . . ?
O3 C76 H76A 111.1 . . ?
O3 C76 H76B 111.1 . . ?
C75 C76 H76A 111.1 . . ?
C75 C76 H76B 111.1 . . ?
H76A C76 H76B 109.1 . . ?
O3 C77 H77A 107.4 . . ?
O3 C77 H77B 107.4 . . ?
O3 C77 C78 119.8(11) . . ?
H77A C77 H77B 106.9 . . ?
C78 C77 H77A 107.4 . . ?
C78 C77 H77B 107.4 . . ?
O4 C78 C77 97.9(9) . . ?
O4 C78 H78A 112.2 . . ?
O4 C78 H78B 112.2 . . ?
C77 C78 H78A 112.2 . . ?
C77 C78 H78B 112.2 . . ?
H78A C78 H78B 109.8 . . ?
O4 C79 H79A 109.2 . . ?
O4 C79 H79B 109.2 . . ?
O4 C79 C80 112.1(9) . . ?
H79A C79 H79B 107.9 . . ?
C80 C79 H79A 109.2 . . ?
C80 C79 H79B 109.2 . . ?
O1 C80 C79 105.3(9) . . ?
O1 C80 H80A 110.7 . . ?
O1 C80 H80B 110.7 . . ?
C79 C80 H80A 110.7 . . ?
C79 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
O5 C81 H81A 112.7 . . ?
O5 C81 H81B 112.7 . . ?
O5 C81 C82 95.3(9) . . ?
H81A C81 H81B 110.2 . . ?
C82 C81 H81A 112.7 . . ?
C82 C81 H81B 112.7 . . ?
O6 C82 C81 119.8(11) . . ?
O6 C82 H82A 107.4 . . ?
O6 C82 H82B 107.4 . . ?
C81 C82 H82A 107.4 . . ?
C81 C82 H82B 107.4 . . ?
H82A C82 H82B 106.9 . . ?
O6 C83 H83A 111.3 . . ?
O6 C83 H83B 111.3 . . ?
O6 C83 C84 102.2(10) . . ?
H83A C83 H83B 109.2 . . ?
C84 C83 H83A 111.3 . . ?
C84 C83 H83B 111.3 . . ?
O7 C84 C83 112.4(10) . . ?
O7 C84 H84A 109.1 . . ?
O7 C84 H84B 109.1 . . ?
C83 C84 H84A 109.1 . . ?
C83 C84 H84B 109.1 . . ?
H84A C84 H84B 107.9 . . ?
O7 C85 H85A 110.6 . . ?
O7 C85 H85B 110.6 . . ?
O7 C85 C86 105.5(8) . . ?
H85A C85 H85B 108.8 . . ?
C86 C85 H85A 110.6 . . ?
C86 C85 H85B 110.6 . . ?
O8 C86 C85 110.1(9) . . ?
O8 C86 H86A 109.6 . . ?
O8 C86 H86B 109.6 . . ?
C85 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
H86A C86 H86B 108.2 . . ?
O8 C87 H87A 112.4 . . ?
O8 C87 H87B 112.4 . . ?
O8 C87 C88 96.8(11) . . ?
H87A C87 H87B 110.0 . . ?
C88 C87 H87A 112.4 . . ?
C88 C87 H87B 112.4 . . ?
O5 C88 C87 119.1(11) . . ?
O5 C88 H88A 107.5 . . ?
O5 C88 H88B 107.5 . . ?
C87 C88 H88A 107.5 . . ?
C87 C88 H88B 107.5 . . ?
H88A C88 H88B 107.0 . . ?
O1 Li1 O2 71.8(5) . . ?
O1 Li1 O3 112.0(6) . . ?
O1 Li1 O4 73.2(5) . . ?
O1 Li1 O5 79.2(5) . . ?
O1 Li1 O6 135.7(7) . . ?
O1 Li1 O8 85.0(5) . . ?
O2 Li1 O3 70.7(5) . . ?
O2 Li1 O6 73.6(5) . . ?
O3 Li1 O6 81.0(5) . . ?
O4 Li1 O2 111.7(6) . . ?
O4 Li1 O3 71.1(4) . . ?
O4 Li1 O5 142.3(7) . . ?
O4 Li1 O6 147.0(7) . . ?
O5 Li1 O2 82.6(5) . . ?
O5 Li1 O3 144.8(8) . . ?
O5 Li1 O6 69.5(4) . . ?
O7 Li1 O1 151.6(8) . . ?
O7 Li1 O2 135.0(7) . . ?
O7 Li1 O3 77.0(5) . . ?
O7 Li1 O4 85.4(5) . . ?
O7 Li1 O5 109.5(6) . . ?
O7 Li1 O6 71.1(4) . . ?
O7 Li1 O8 72.9(5) . . ?
O8 Li1 O2 148.4(7) . . ?
O8 Li1 O3 139.8(7) . . ?
O8 Li1 O4 80.3(5) . . ?
O8 Li1 O5 72.0(5) . . ?
O8 Li1 O6 112.8(6) . . ?
C89 O9 Li2 110.3(6) . . ?
C96 O9 C89 113.4(7) . . ?
C96 O9 Li2 116.7(6) . . ?
C90 O10 C91 115.1(7) . . ?
C90 O10 Li2 114.6(6) . . ?
C91 O10 Li2 105.7(6) . . ?
C92 O11 C93 113.5(7) . . ?
C92 O11 Li2 118.2(7) . . ?
C93 O11 Li2 112.5(6) . . ?
C94 O12 C95 114.6(6) . . ?
C94 O12 Li2 111.2(6) . . ?
C95 O12 Li2 108.4(6) . . ?
C97 O13 C104 113.3(6) . . ?
C97 O13 Li2 109.5(6) . . ?
C104 O13 Li2 113.4(6) . . ?
C98 O14 C99 113.4(6) . . ?
C98 O14 Li2 113.2(5) . . ?
C99 O14 Li2 108.4(6) . . ?
C100 O15 Li2 115.2(6) . . ?
C101 O15 C100 113.8(6) . . ?
C101 O15 Li2 110.1(6) . . ?
C102 O16 C103 113.9(6) . . ?
C102 O16 Li2 113.6(6) . . ?
C103 O16 Li2 110.8(6) . . ?
O9 C89 H89A 109.2 . . ?
O9 C89 H89B 109.2 . . ?
O9 C89 C90 112.0(8) . . ?
H89A C89 H89B 107.9 . . ?
C90 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
O10 C90 C89 108.8(7) . . ?
O10 C90 H90A 109.9 . . ?
O10 C90 H90B 109.9 . . ?
C89 C90 H90A 109.9 . . ?
C89 C90 H90B 109.9 . . ?
H90A C90 H90B 108.3 . . ?
O10 C91 H91A 109.3 . . ?
O10 C91 H91B 109.3 . . ?
O10 C91 C92 111.5(7) . . ?
H91A C91 H91B 108.0 . . ?
C92 C91 H91A 109.3 . . ?
C92 C91 H91B 109.3 . . ?
O11 C92 C91 107.8(7) . . ?
O11 C92 H92A 110.1 . . ?
O11 C92 H92B 110.1 . . ?
C91 C92 H92A 110.1 . . ?
C91 C92 H92B 110.1 . . ?
H92A C92 H92B 108.5 . . ?
O11 C93 H93A 109.3 . . ?
O11 C93 H93B 109.3 . . ?
O11 C93 C94 111.4(7) . . ?
H93A C93 H93B 108.0 . . ?
C94 C93 H93A 109.3 . . ?
C94 C93 H93B 109.3 . . ?
O12 C94 C93 107.0(7) . . ?
O12 C94 H94A 110.3 . . ?
O12 C94 H94B 110.3 . . ?
C93 C94 H94A 110.3 . . ?
C93 C94 H94B 110.3 . . ?
H94A C94 H94B 108.6 . . ?
O12 C95 H95A 109.1 . . ?
O12 C95 H95B 109.1 . . ?
O12 C95 C96 112.4(7) . . ?
H95A C95 H95B 107.9 . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
O9 C96 C95 108.0(7) . . ?
O9 C96 H96A 110.1 . . ?
O9 C96 H96B 110.1 . . ?
C95 C96 H96A 110.1 . . ?
C95 C96 H96B 110.1 . . ?
H96A C96 H96B 108.4 . . ?
O13 C97 H97A 109.2 . . ?
O13 C97 H97B 109.2 . . ?
O13 C97 C98 112.1(7) . . ?
H97A C97 H97B 107.9 . . ?
C98 C97 H97A 109.2 . . ?
C98 C97 H97B 109.2 . . ?
O14 C98 C97 106.6(6) . . ?
O14 C98 H98A 110.4 . . ?
O14 C98 H98B 110.4 . . ?
C97 C98 H98A 110.4 . . ?
C97 C98 H98B 110.4 . . ?
H98A C98 H98B 108.6 . . ?
O14 C99 H99A 109.4 . . ?
O14 C99 H99B 109.4 . . ?
O14 C99 C100 111.0(6) . . ?
H99A C99 H99B 108.0 . . ?
C100 C99 H99A 109.4 . . ?
C100 C99 H99B 109.4 . . ?
O15 C100 C99 107.6(6) . . ?
O15 C100 H10A 110.2 . . ?
O15 C100 H10B 110.2 . . ?
C99 C100 H10A 110.2 . . ?
C99 C100 H10B 110.2 . . ?
H10A C100 H10B 108.5 . . ?
O15 C101 H10C 109.4 . . ?
O15 C101 H10D 109.4 . . ?
O15 C101 C102 111.3(7) . . ?
H10C C101 H10D 108.0 . . ?
C102 C101 H10C 109.4 . . ?
C102 C101 H10D 109.4 . . ?
O16 C102 C101 106.4(6) . . ?
O16 C102 H10E 110.4 . . ?
O16 C102 H10F 110.4 . . ?
C101 C102 H10E 110.4 . . ?
C101 C102 H10F 110.4 . . ?
H10E C102 H10F 108.6 . . ?
O16 C103 H10G 109.3 . . ?
O16 C103 H10H 109.3 . . ?
O16 C103 C104 111.6(6) . . ?
H10G C103 H10H 108.0 . . ?
C104 C103 H10G 109.3 . . ?
C104 C103 H10H 109.3 . . ?
O13 C104 C103 106.9(6) . . ?
O13 C104 H10I 110.3 . . ?
O13 C104 H10J 110.3 . . ?
C103 C104 H10I 110.3 . . ?
C103 C104 H10J 110.3 . . ?
H10I C104 H10J 108.6 . . ?
O9 Li2 O10 70.0(4) . . ?
O9 Li2 O12 69.1(4) . . ?
O10 Li2 O12 111.1(5) . . ?
O11 Li2 O9 107.1(5) . . ?
O11 Li2 O10 71.7(4) . . ?
O11 Li2 O12 70.7(4) . . ?
O11 Li2 O13 143.4(7) . . ?
O11 Li2 O14 83.8(5) . . ?
O11 Li2 O15 83.1(5) . . ?
O11 Li2 O16 143.8(7) . . ?
O13 Li2 O9 79.3(5) . . ?
O13 Li2 O10 77.4(5) . . ?
O13 Li2 O12 140.8(6) . . ?
O14 Li2 O9 142.8(7) . . ?
O14 Li2 O10 80.6(5) . . ?
O14 Li2 O12 145.6(7) . . ?
O14 Li2 O13 72.2(4) . . ?
O15 Li2 O9 142.1(7) . . ?
O15 Li2 O10 145.4(7) . . ?
O15 Li2 O12 81.0(5) . . ?
O15 Li2 O13 114.4(6) . . ?
O15 Li2 O14 73.2(4) . . ?
O15 Li2 O16 73.6(4) . . ?
O16 Li2 O9 78.0(5) . . ?
O16 Li2 O10 139.3(7) . . ?
O16 Li2 O12 78.5(5) . . ?
O16 Li2 O13 72.6(4) . . ?
O16 Li2 O14 114.3(6) . . ?
O3 C76A H76C 109.6 . . ?
O3 C76A H76D 109.6 . . ?
O3 C76A C75A 110(2) . . ?
H76C C76A H76D 108.1 . . ?
C75A C76A H76C 109.6 . . ?
C75A C76A H76D 109.6 . . ?
O2 C75A C76A 108.8(18) . . ?
O2 C75A H75C 109.9 . . ?
O2 C75A H75D 109.9 . . ?
C76A C75A H75C 109.9 . . ?
C76A C75A H75D 109.9 . . ?
H75C C75A H75D 108.3 . . ?
O4 C78A H78C 104.8 . . ?
O4 C78A H78D 104.8 . . ?
O4 C78A C77A 130(2) . . ?
H78C C78A H78D 105.8 . . ?
C77A C78A H78C 104.8 . . ?
C77A C78A H78D 104.8 . . ?
O3 C77A C78A 93.9(19) . . ?
O3 C77A H77C 112.9 . . ?
O3 C77A H77D 112.9 . . ?
C78A C77A H77C 112.9 . . ?
C78A C77A H77D 112.9 . . ?
H77C C77A H77D 110.4 . . ?
O1 C73A H73C 108.3 . . ?
O1 C73A H73D 108.3 . . ?
O1 C73A C74A 115.9(19) . . ?
H73C C73A H73D 107.4 . . ?
C74A C73A H73C 108.3 . . ?
C74A C73A H73D 108.3 . . ?
O4 C79A H79C 113.6 . . ?
O4 C79A H79D 113.6 . . ?
O4 C79A C80A 90.1(15) . . ?
H79C C79A H79D 110.9 . . ?
C80A C79A H79C 113.6 . . ?
C80A C79A H79D 113.6 . . ?
O2 C74A C73A 96.9(17) . . ?
O2 C74A H74C 112.4 . . ?
O2 C74A H74D 112.4 . . ?
C73A C74A H74C 112.4 . . ?
C73A C74A H74D 112.4 . . ?
H74C C74A H74D 109.9 . . ?
O1 C80A C79A 116.8(18) . . ?
O1 C80A H80C 108.1 . . ?
O1 C80A H80D 108.1 . . ?
C79A C80A H80C 108.1 . . ?
C79A C80A H80D 108.1 . . ?
H80C C80A H80D 107.3 . . ?
O5 C88A H88C 114.3 . . ?
O5 C88A H88D 114.3 . . ?
O5 C88A C87A 85.9(16) . . ?
H88C C88A H88D 111.5 . . ?
C87A C88A H88C 114.3 . . ?
C87A C88A H88D 114.3 . . ?
O8 C87A C88A 127(2) . . ?
O8 C87A H87C 105.5 . . ?
O8 C87A H87D 105.5 . . ?
C88A C87A H87C 105.5 . . ?
C88A C87A H87D 105.5 . . ?
H87C C87A H87D 106.1 . . ?
O6 C82A H82C 112.9 . . ?
O6 C82A H82D 112.9 . . ?
O6 C82A C81A 94.1(16) . . ?
H82C C82A H82D 110.3 . . ?
C81A C82A H82C 112.9 . . ?
C81A C82A H82D 112.9 . . ?
O5 C81A C82A 127(2) . . ?
O5 C81A H81C 105.5 . . ?
O5 C81A H81D 105.5 . . ?
C82A C81A H81C 105.5 . . ?
C82A C81A H81D 105.5 . . ?
H81C C81A H81D 106.1 . . ?
O7 C84A H84C 110.2 . . ?
O7 C84A H84D 110.2 . . ?
O7 C84A C83A 107.8(18) . . ?
H84C C84A H84D 108.5 . . ?
C83A C84A H84C 110.2 . . ?
C83A C84A H84D 110.2 . . ?
O6 C83A C84A 109(2) . . ?
O6 C83A H83C 110.0 . . ?
O6 C83A H83D 110.0 . . ?
C84A C83A H83C 110.0 . . ?
C84A C83A H83D 110.0 . . ?
H83C C83A H83D 108.4 . . ?
O8 C86A H86C 112.5 . . ?
O8 C86A H86D 112.5 . . ?
O8 C86A C85A 96.2(15) . . ?
H86C C86A H86D 110.0 . . ?
C85A C86A H86C 112.5 . . ?
C85A C86A H86D 112.5 . . ?
O7 C85A C86A 108.3(17) . . ?
O7 C85A H85C 110.0 . . ?
O7 C85A H85D 110.0 . . ?
C86A C85A H85C 110.0 . . ?
C86A C85A H85D 110.0 . . ?
H85C C85A H85D 108.4 . . ?

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
Sn2 C1 C2 C3 174.4(6) . . . . ?
Sn2 C1 C6 C5 -174.2(6) . . . . ?
Sn2 C7 C8 C9 171.8(5) . . . . ?
Sn2 C7 C12 C11 -171.5(5) . . . . ?
Sn3 C13 C14 C15 -177.1(5) . . . . ?
Sn3 C13 C18 C17 177.4(6) . . . . ?
Sn3 C19 C20 C21 -180.0(6) . . . . ?
Sn3 C19 C24 C23 179.8(6) . . . . ?
Sn4 C25 C26 C27 -177.1(5) . . . . ?
Sn4 C25 C30 C29 177.8(6) . . . . ?
Sn4 C31 C32 C33 -179.4(5) . . . . ?
Sn4 C31 C36 C35 178.2(5) . . . . ?
Sn5 C37 C38 C39 -177.5(7) . . . . ?
Sn5 C37 C42 C41 175.7(6) . . . . ?
Sn5 C43 C44 C45 -176.7(5) . . . . ?
Sn5 C43 C48 C47 176.3(5) . . . . ?
Sn6 C49 C50 C51 -175.4(5) . . . . ?
Sn6 C49 C54 C53 175.9(6) . . . . ?
Sn6 C55 C56 C57 -174.0(6) . . . . ?
Sn6 C55 C60 C59 173.8(6) . . . . ?
Sn7 C61 C62 C63 173.1(6) . . . . ?
Sn7 C61 C66 C65 -174.1(6) . . . . ?
Sn7 C67 C68 C69 175.7(9) . . . . ?
Sn7 C67 C72 C71 -177.5(7) . . . . ?
C1 C2 C3 C4 -0.3(12) . . . . ?
C2 C1 C6 C5 1.1(11) . . . . ?
C2 C3 C4 C5 0.7(13) . . . . ?
C3 C4 C5 C6 -0.1(12) . . . . ?
C4 C5 C6 C1 -0.8(12) . . . . ?
C6 C1 C2 C3 -0.6(11) . . . . ?
C7 C8 C9 C10 -0.6(11) . . . . ?
C8 C7 C12 C11 0.9(10) . . . . ?
C8 C9 C10 C11 1.3(11) . . . . ?
C9 C10 C11 C12 -0.9(11) . . . . ?
C10 C11 C12 C7 -0.2(11) . . . . ?
C12 C7 C8 C9 -0.5(10) . . . . ?
C13 C14 C15 C16 0.7(11) . . . . ?
C14 C13 C18 C17 1.5(11) . . . . ?
C14 C15 C16 C17 0.0(12) . . . . ?
C15 C16 C17 C18 0.0(12) . . . . ?
C16 C17 C18 C13 -0.8(11) . . . . ?
C18 C13 C14 C15 -1.4(11) . . . . ?
C19 C20 C21 C22 -0.4(12) . . . . ?
C20 C19 C24 C23 -1.7(11) . . . . ?
C20 C21 C22 C23 -0.6(12) . . . . ?
C21 C22 C23 C24 0.5(12) . . . . ?
C22 C23 C24 C19 0.7(12) . . . . ?
C24 C19 C20 C21 1.5(11) . . . . ?
C25 C26 C27 C28 -0.8(11) . . . . ?
C26 C25 C30 C29 -1.0(11) . . . . ?
C26 C27 C28 C29 -1.1(12) . . . . ?
C27 C28 C29 C30 1.8(12) . . . . ?
C28 C29 C30 C25 -0.8(12) . . . . ?
C30 C25 C26 C27 1.8(10) . . . . ?
C31 C32 C33 C34 0.4(11) . . . . ?
C32 C31 C36 C35 -3.0(10) . . . . ?
C32 C33 C34 C35 -1.5(11) . . . . ?
C33 C34 C35 C36 0.4(11) . . . . ?
C34 C35 C36 C31 1.9(11) . . . . ?
C36 C31 C32 C33 1.8(10) . . . . ?
C37 C38 C39 C40 1.5(15) . . . . ?
C38 C37 C42 C41 -0.2(11) . . . . ?
C38 C39 C40 C41 0.4(16) . . . . ?
C39 C40 C41 C42 -2.1(15) . . . . ?
C40 C41 C42 C37 2.1(13) . . . . ?
C42 C37 C38 C39 -1.6(12) . . . . ?
C43 C44 C45 C46 0.7(11) . . . . ?
C44 C43 C48 C47 -0.7(10) . . . . ?
C44 C45 C46 C47 -1.1(11) . . . . ?
C45 C46 C47 C48 0.5(11) . . . . ?
C46 C47 C48 C43 0.4(11) . . . . ?
C48 C43 C44 C45 0.2(10) . . . . ?
C49 C50 C51 C52 -0.3(11) . . . . ?
C50 C49 C54 C53 0.4(11) . . . . ?
C50 C51 C52 C53 0.0(12) . . . . ?
C51 C52 C53 C54 0.5(12) . . . . ?
C52 C53 C54 C49 -0.7(12) . . . . ?
C54 C49 C50 C51 0.1(10) . . . . ?
C55 C56 C57 C58 -0.5(12) . . . . ?
C56 C55 C60 C59 -1.5(12) . . . . ?
C56 C57 C58 C59 0.3(13) . . . . ?
C57 C58 C59 C60 -0.7(12) . . . . ?
C58 C59 C60 C55 1.3(12) . . . . ?
C60 C55 C56 C57 1.0(12) . . . . ?
C61 C62 C63 C64 0.5(13) . . . . ?
C62 C61 C66 C65 -0.1(12) . . . . ?
C62 C63 C64 C65 1.9(14) . . . . ?
C63 C64 C65 C66 -3.4(14) . . . . ?
C64 C65 C66 C61 2.5(13) . . . . ?
C66 C61 C62 C63 -1.5(11) . . . . ?
C67 C68 C69 C70 2.5(19) . . . . ?
C68 C67 C72 C71 -1.5(14) . . . . ?
C68 C69 C70 C71 -3(2) . . . . ?
C69 C70 C71 C72 0.9(18) . . . . ?
C70 C71 C72 C67 1.2(15) . . . . ?
C72 C67 C68 C69 -0.3(16) . . . . ?
O1 C73 C74 O2 60.2(14) . . . . ?
O1 C73A C74A O2 -62(3) . . . . ?
O2 C75 C76 O3 64.3(16) . . . . ?
O3 C77 C78 O4 59.6(17) . . . . ?
O3 C76A C75A O2 -57(3) . . . . ?
O4 C79 C80 O1 51.1(13) . . . . ?
O4 C78A C77A O3 -50(4) . . . . ?
O4 C79A C80A O1 -74(2) . . . . ?
O5 C81 C82 O6 63.0(15) . . . . ?
O5 C88A C87A O8 -67(3) . . . . ?
O6 C83 C84 O7 63.5(15) . . . . ?
O6 C82A C81A O5 -53(3) . . . . ?
O7 C85 C86 O8 53.5(14) . . . . ?
O7 C84A C83A O6 -60(3) . . . . ?
O8 C87 C88 O5 55.7(17) . . . . ?
O8 C86A C85A O7 -73(2) . . . . ?
C73 O1 C80 C79 -168.5(9) . . . . ?
C73 O1 C73A C74A -62(2) . . . . ?
C73 O1 C80A C79A -93(2) . . . . ?
C74 O2 C75 C76 76.9(16) . . . . ?
C74 O2 C75A C76A 146(2) . . . . ?
C74 O2 C74A C73A -42.2(11) . . . . ?
C75 O2 C74 C73 -165.3(11) . . . . ?
C75 O2 C75A C76A -41(5) . . . . ?
C75 O2 C74A C73A -109(2) . . . . ?
C76 O3 C77 C78 71.0(16) . . . . ?
C76 O3 C76A C75A -50.5(17) . . . . ?
C76 O3 C77A C78A 136(2) . . . . ?
C77 O3 C76 C75 -159.8(10) . . . . ?
C77 O3 C76A C75A -97(3) . . . . ?
C77 O3 C77A C78A -27.8(16) . . . . ?
C78 O4 C79 C80 84.6(13) . . . . ?
C78 O4 C78A C77A -79(3) . . . . ?
C78 O4 C79A C80A 166.3(19) . . . . ?
C79 O4 C78 C77 -168.5(10) . . . . ?
C79 O4 C78A C77A -103(3) . . . . ?
C79 O4 C79A C80A -40.6(8) . . . . ?
C80 O1 C73 C74 91.5(12) . . . . ?
C80 O1 C73A C74A 166(2) . . . . ?
C80 O1 C80A C79A -82(3) . . . . ?
C81 O5 C88 C87 80.9(16) . . . . ?
C81 O5 C88A C87A 157(2) . . . . ?
C81 O5 C81A C82A -68(3) . . . . ?
C82 O6 C83 C84 -155.1(10) . . . . ?
C82 O6 C82A C81A -18(2) . . . . ?
C82 O6 C83A C84A -88(3) . . . . ?
C83 O6 C82 C81 67.8(15) . . . . ?
C83 O6 C82A C81A 136.5(19) . . . . ?
C83 O6 C83A C84A -51.4(16) . . . . ?
C84 O7 C85 C86 -166.1(10) . . . . ?
C84 O7 C84A C83A -43(3) . . . . ?
C84 O7 C85A C86A -95(3) . . . . ?
C85 O7 C84 C83 84.6(14) . . . . ?
C85 O7 C84A C83A 158(2) . . . . ?
C85 O7 C85A C86A -52.8(13) . . . . ?
C86 O8 C87 C88 -163.9(9) . . . . ?
C86 O8 C87A C88A -82(3) . . . . ?
C86 O8 C86A C85A -45.5(14) . . . . ?
C87 O8 C86 C85 86.2(13) . . . . ?
C87 O8 C87A C88A -83(3) . . . . ?
C87 O8 C86A C85A 162.1(18) . . . . ?
C88 O5 C81 C82 -166.7(10) . . . . ?
C88 O5 C88A C87A -31.4(9) . . . . ?
C88 O5 C81A C82A -95(3) . . . . ?
Li1 O1 C73 C74 -51.2(11) . . . . ?
Li1 O1 C80 C79 -27.4(12) . . . . ?
Li1 O1 C73A C74A 43(3) . . . . ?
Li1 O1 C80A C79A 57(2) . . . . ?
Li1 O2 C74 C73 -41.2(12) . . . . ?
Li1 O2 C75 C76 -47.2(15) . . . . ?
Li1 O2 C75A C76A 29(3) . . . . ?
Li1 O2 C74A C73A 50(2) . . . . ?
Li1 O3 C76 C75 -47.1(12) . . . . ?
Li1 O3 C77 C78 -47.1(14) . . . . ?
Li1 O3 C76A C75A 54(2) . . . . ?
Li1 O3 C77A C78A 27(2) . . . . ?
Li1 O4 C78 C77 -41.4(14) . . . . ?
Li1 O4 C79 C80 -49.8(11) . . . . ?
Li1 O4 C78A C77A 46(3) . . . . ?
Li1 O4 C79A C80A 50.7(16) . . . . ?
Li1 O5 C81 C82 -46.2(13) . . . . ?
Li1 O5 C88 C87 -50.2(15) . . . . ?
Li1 O5 C88A C87A 43(2) . . . . ?
Li1 O5 C81A C82A 54(3) . . . . ?
Li1 O6 C82 C81 -48.9(13) . . . . ?
Li1 O6 C83 C84 -43.3(11) . . . . ?
Li1 O6 C82A C81A 25(2) . . . . ?
Li1 O6 C83A C84A 53(2) . . . . ?
Li1 O7 C84 C83 -51.4(13) . . . . ?
Li1 O7 C85 C86 -32.6(12) . . . . ?
Li1 O7 C84A C83A 34(3) . . . . ?
Li1 O7 C85A C86A 68.7(17) . . . . ?
Li1 O8 C86 C85 -49.6(11) . . . . ?
Li1 O8 C87 C88 -34.7(13) . . . . ?
Li1 O8 C87A C88A 56(3) . . . . ?
Li1 O8 C86A C85A 40(2) . . . . ?
O9 C89 C90 O10 56.5(10) . . . . ?
O10 C91 C92 O11 56.1(10) . . . . ?
O11 C93 C94 O12 58.6(9) . . . . ?
O12 C95 C96 O9 57.4(9) . . . . ?
O13 C97 C98 O14 -58.5(9) . . . . ?
O14 C99 C100 O15 -55.8(8) . . . . ?
O15 C101 C102 O16 -56.2(8) . . . . ?
O16 C103 C104 O13 -56.0(9) . . . . ?
C89 O9 C96 C95 -167.4(7) . . . . ?
C90 O10 C91 C92 78.7(10) . . . . ?
C91 O10 C90 C89 -160.7(8) . . . . ?
C92 O11 C93 C94 86.9(8) . . . . ?
C93 O11 C92 C91 -168.4(7) . . . . ?
C94 O12 C95 C96 77.3(9) . . . . ?
C95 O12 C94 C93 -160.7(7) . . . . ?
C96 O9 C89 C90 87.4(9) . . . . ?
C97 O13 C104 C103 163.1(7) . . . . ?
C98 O14 C99 C100 -80.7(8) . . . . ?
C99 O14 C98 C97 166.2(6) . . . . ?
C100 O15 C101 C102 -84.8(8) . . . . ?
C101 O15 C100 C99 165.7(6) . . . . ?
C102 O16 C103 C104 -82.9(8) . . . . ?
C103 O16 C102 C101 165.9(6) . . . . ?
C104 O13 C97 C98 -83.4(8) . . . . ?
Li2 O9 C89 C90 -45.6(9) . . . . ?
Li2 O9 C96 C95 -37.6(9) . . . . ?
Li2 O10 C90 C89 -37.9(10) . . . . ?
Li2 O10 C91 C92 -48.8(8) . . . . ?
Li2 O11 C92 C91 -33.4(10) . . . . ?
Li2 O11 C93 C94 -50.7(8) . . . . ?
Li2 O12 C94 C93 -37.2(9) . . . . ?
Li2 O12 C95 C96 -47.6(8) . . . . ?
Li2 O13 C97 C98 44.3(8) . . . . ?
Li2 O13 C104 C103 37.4(8) . . . . ?
Li2 O14 C98 C97 42.1(8) . . . . ?
Li2 O14 C99 C100 45.9(7) . . . . ?
Li2 O15 C100 C99 37.1(8) . . . . ?
Li2 O15 C101 C102 46.3(8) . . . . ?
Li2 O16 C102 C101 37.8(8) . . . . ?
Li2 O16 C103 C104 46.6(8) . . . . ?
C76A O3 C76 C75 44.9(16) . . . . ?
C76A O3 C77 C78 104(3) . . . . ?
C76A O3 C77A C78A 162.3(17) . . . . ?
C75A O2 C74 C73 -163.0(18) . . . . ?
C75A O2 C75 C76 69(6) . . . . ?
C75A O2 C74A C73A -96(3) . . . . ?
C78A O4 C78 C77 27(2) . . . . ?
C78A O4 C79 C80 98(2) . . . . ?
C78A O4 C79A C80A 163.7(17) . . . . ?
C77A O3 C76 C75 -168.0(16) . . . . ?
C77A O3 C77 C78 88(3) . . . . ?
C77A O3 C76A C75A -88(3) . . . . ?
C73A O1 C73 C74 37(2) . . . . ?
C73A O1 C80 C79 -144.5(16) . . . . ?
C73A O1 C80A C79A -64(3) . . . . ?
C79A O4 C78 C77 -148.0(18) . . . . ?
C79A O4 C79 C80 58.2(17) . . . . ?
C79A O4 C78A C77A -74(3) . . . . ?
C74A O2 C74 C73 61(2) . . . . ?
C74A O2 C75 C76 112(2) . . . . ?
C74A O2 C75A C76A 174.2(19) . . . . ?
C80A O1 C73 C74 96.6(19) . . . . ?
C80A O1 C80 C79 20(3) . . . . ?
C80A O1 C73A C74A 159(2) . . . . ?
C88A O5 C81 C82 -160.9(18) . . . . ?
C88A O5 C88 C87 73(2) . . . . ?
C88A O5 C81A C82A -78(3) . . . . ?
C87A O8 C86 C85 86(2) . . . . ?
C87A O8 C87 C88 15(2) . . . . ?
C87A O8 C86A C85A 153.9(16) . . . . ?
C82A O6 C82 C81 95(4) . . . . ?
C82A O6 C83 C84 -166.3(15) . . . . ?
C82A O6 C83A C84A -89(3) . . . . ?
C81A O5 C81 C82 30.1(16) . . . . ?
C81A O5 C88 C87 99(2) . . . . ?
C81A O5 C88A C87A 164.6(16) . . . . ?
C84A O7 C84 C83 61(5) . . . . ?
C84A O7 C85 C86 -158.1(18) . . . . ?
C84A O7 C85A C86A -74(3) . . . . ?
C83A O6 C82 C81 93(3) . . . . ?
C83A O6 C83 C84 45.1(18) . . . . ?
C83A O6 C82A C81A 160.5(16) . . . . ?
C86A O8 C86 C85 57(2) . . . . ?
C86A O8 C87 C88 -150.2(16) . . . . ?
C86A O8 C87A C88A -67(3) . . . . ?
C85A O7 C84 C83 111(2) . . . . ?
C85A O7 C85 C86 38.5(17) . . . . ?
C85A O7 C84A C83A 171.5(17) . . . . ?

_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 0.500 365.8 188.9 ?
2 0.000 0.500 0.000 365.8 188.9 ?
3 0.500 0.000 0.000 349.0 210.4 ?
4 0.500 0.500 0.500 349.0 210.4 ?


_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_rf224_0m
_database_code_depnum_ccdc_archive 'CCDC 1561482'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H26 Li O6, C18 H16 Al'
_chemical_formula_sum            'C30 H42 Al Li O6'
_chemical_formula_weight         532.55
_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'
Al Al 0.0645 0.0514 '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      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                   11.8667(4)
_cell_length_b                   20.5281(8)
_cell_length_c                   12.5639(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.3590(10)
_cell_angle_gamma                90
_cell_volume                     2936.67(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.139
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14532
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.045
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4290
_reflns_number_total             5737
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.065
_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)+(0.0713P)²+1.5137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1531
_refine_special_details          
;
The asymmetric unit in this structure comprises one 
[Ph3AlH]- anion and [Li(DME)(12Cr4)]+cation. 80:20 disorder was 
modelled for the atoms in the DME ligand and for C23, C24 and O4 
in the 12Cr4 moiety. O-C and C-C distance restraints were included 
in the latter refinement stages for metrics involving fractional 
occupancy atoms. ADP restraints were also employed, to assist convergence, 
in disordered regions. 
H1 (attached to Al1) was located and refined without restraints.

;
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C25 \\sim O4A-C25 \\sim O3-C23A \\sim O3-C23
 with sigma of 0.005
 C24-C23 \\sim C24A-C23A
 with sigma of 0.005
 O6-C30 \\sim O6A-C30A \\sim O5A-C27A \\sim O5-C27
 with sigma of 0.005
 O5A-C28A \\sim O5-C28 \\sim O6A-C29A \\sim O6-C29
 with sigma of 0.005
 C29-C28 \\sim C29A-C28A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C24A) = Uanis(C24)
Uanis(O4A) = Uanis(O4)
Uanis(C23A) = Uanis(C23)
Uanis(O6A) = Uanis(O6)
Uanis(C30) = Uanis(C30A)
Uanis(C29A) = Uanis(C29)
Uanis(C28) = Uanis(C28A)
Uanis(C27A) = Uanis(C27)
Uanis(O5A) = Uanis(O5)
4. Others
 Fixed Sof: O4(0.8) O5(0.8) O6(0.8) O4A(0.2) O5A(0.2) O6A(0.2) H25A(0.8)
 H25B(0.8) H25C(0.2) H25D(0.2) C23(0.8) H23A(0.8) H23B(0.8) C24(0.8) H24A(0.8)
 H24B(0.8) C27(0.8) H27A(0.8) H27B(0.8) H27C(0.8) C28(0.8) H28A(0.8) H28B(0.8)
 C29(0.8) H29A(0.8) H29B(0.8) C30(0.8) H30A(0.8) H30B(0.8) H30C(0.8) C23A(0.2)
 H23C(0.2) H23D(0.2) C24A(0.2) H24C(0.2) H24D(0.2) C27A(0.2) H27D(0.2)
 H27E(0.2) H27F(0.2) C28A(0.2) H28C(0.2) H28D(0.2) C29A(0.2) H29C(0.2)
 H29D(0.2) C30A(0.2) H30D(0.2) H30E(0.2) H30F(0.2)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C25(H25A,
 H25B), C25(H25C,H25D), C26(H26A,H26B), C23(H23A,H23B), C24(H24A,H24B),
 C28(H28A,H28B), C29(H29A,H29B), C23A(H23C,H23D), C24A(H24C,H24D), C28A(H28C,
 H28D), C29A(H29C,H29D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C27A(H27D,H27E,H27F), C30A(H30D,
 H30E,H30F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.81915(14) 0.20143(8) -0.13150(13) 0.0327(4) Uani 1 1 d . . . . .
O2 O 0.60257(14) 0.19768(7) -0.09780(13) 0.0319(4) Uani 1 1 d . . . . .
O3 O 0.69225(14) 0.19903(8) 0.12482(13) 0.0360(4) Uani 1 1 d D . . . .
O4 O 0.90816(17) 0.19582(9) 0.08770(16) 0.0264(5) Uani 0.8 1 d D . P A 1
O5 O 0.7032(2) 0.33253(15) -0.0241(2) 0.0382(7) Uani 0.8 1 d D . P A 1
O6 O 0.9297(2) 0.33485(12) 0.1340(2) 0.0511(7) Uani 0.8 1 d D . P A 1
O4A O 0.8696(7) 0.1728(4) 0.0842(7) 0.0264(5) Uani 0.2 1 d D . P A 2
O5A O 0.6770(10) 0.3299(7) -0.0615(12) 0.0382(7) Uani 0.2 1 d D . P A 2
O6A O 0.8911(9) 0.3110(5) 0.0917(10) 0.0511(7) Uani 0.2 1 d D . P A 2
C19 C 0.7372(2) 0.15319(14) -0.1904(2) 0.0430(6) Uani 1 1 d . . . . .
H19A H 0.7477 0.1119 -0.1481 0.052 Uiso 1 1 calc R . . . .
H19B H 0.7492 0.1446 -0.2639 0.052 Uiso 1 1 calc R . . . .
C20 C 0.6168(2) 0.18020(14) -0.2035(2) 0.0434(6) Uani 1 1 d . . . . .
H20A H 0.6046 0.2191 -0.2520 0.052 Uiso 1 1 calc R . . . .
H20B H 0.5572 0.1472 -0.2391 0.052 Uiso 1 1 calc R . . . .
C21 C 0.5691(2) 0.14556(11) -0.0364(2) 0.0332(5) Uani 1 1 d . . . . .
H21A H 0.6231 0.1080 -0.0300 0.040 Uiso 1 1 calc R . . . .
H21B H 0.4881 0.1309 -0.0735 0.040 Uiso 1 1 calc R . . . .
C22 C 0.5770(2) 0.17344(12) 0.0757(2) 0.0346(5) Uani 1 1 d . . . . .
H22A H 0.5181 0.2086 0.0684 0.042 Uiso 1 1 calc R . . . .
H22B H 0.5595 0.1391 0.1240 0.042 Uiso 1 1 calc R . . . .
C25 C 0.9438(2) 0.14419(12) 0.0245(2) 0.0351(5) Uani 1 1 d D . . . .
H25A H 0.8905 0.1062 0.0156 0.042 Uiso 0.8 1 calc R . P A 1
H25B H 1.0252 0.1299 0.0608 0.042 Uiso 0.8 1 calc R . P A 1
H25C H 0.9232 0.0976 0.0117 0.042 Uiso 0.2 1 calc R . P A 2
H25D H 1.0263 0.1467 0.0709 0.042 Uiso 0.2 1 calc R . P A 2
C26 C 0.9346(2) 0.17599(12) -0.0846(2) 0.0339(5) Uani 1 1 d . . . . .
H26A H 0.9927 0.2118 -0.0741 0.041 Uiso 1 1 calc R . . . .
H26B H 0.9527 0.1438 -0.1360 0.041 Uiso 1 1 calc R . . . .
C23 C 0.7752(2) 0.14796(14) 0.1790(2) 0.0326(7) Uani 0.8 1 d D . P A 1
H23A H 0.7638 0.1083 0.1325 0.039 Uiso 0.8 1 calc R . P A 1
H23B H 0.7641 0.1366 0.2520 0.039 Uiso 0.8 1 calc R . P A 1
C24 C 0.8957(3) 0.17591(15) 0.1932(2) 0.0329(6) Uani 0.8 1 d D . P A 1
H24A H 0.9078 0.2138 0.2439 0.039 Uiso 0.8 1 calc R . P A 1
H24B H 0.9559 0.1428 0.2265 0.039 Uiso 0.8 1 calc R . P A 1
C27 C 0.5822(3) 0.34998(19) -0.0552(4) 0.0572(11) Uani 0.8 1 d D . P A 1
H27A H 0.5340 0.3107 -0.0754 0.086 Uiso 0.8 1 calc GR . P A 1
H27B H 0.5658 0.3796 -0.1189 0.086 Uiso 0.8 1 calc GR . P A 1
H27C H 0.5634 0.3716 0.0072 0.086 Uiso 0.8 1 calc GR . P A 1
C28 C 0.7776(2) 0.38873(16) 0.0037(3) 0.0271(8) Uani 0.8 1 d D . P A 1
H28A H 0.7627 0.4115 0.0679 0.033 Uiso 0.8 1 calc R . P A 1
H28B H 0.7602 0.4193 -0.0598 0.033 Uiso 0.8 1 calc R . P A 1
C29 C 0.9033(3) 0.36783(19) 0.0316(3) 0.0365(8) Uani 0.8 1 d D . P A 1
H29A H 0.9155 0.3386 -0.0268 0.044 Uiso 0.8 1 calc R . P A 1
H29B H 0.9549 0.4063 0.0372 0.044 Uiso 0.8 1 calc R . P A 1
C30 C 1.0511(3) 0.3186(2) 0.1659(4) 0.0558(10) Uani 0.8 1 d D . P A 1
H30A H 1.0696 0.2939 0.1062 0.084 Uiso 0.8 1 calc GR . P A 1
H30B H 1.0693 0.2921 0.2334 0.084 Uiso 0.8 1 calc GR . P A 1
H30C H 1.0980 0.3586 0.1800 0.084 Uiso 0.8 1 calc GR . P A 1
C23A C 0.7787(9) 0.1750(6) 0.2211(6) 0.0326(7) Uani 0.2 1 d D . P A 2
H23C H 0.7438 0.1499 0.2711 0.039 Uiso 0.2 1 calc R . P A 2
H23D H 0.8301 0.2099 0.2630 0.039 Uiso 0.2 1 calc R . P A 2
C24A C 0.8394(11) 0.1327(6) 0.1573(9) 0.0329(6) Uani 0.2 1 d D . P A 2
H24C H 0.9101 0.1123 0.2077 0.039 Uiso 0.2 1 calc R . P A 2
H24D H 0.7861 0.0979 0.1178 0.039 Uiso 0.2 1 calc R . P A 2
C27A C 0.5545(11) 0.3389(9) -0.1092(17) 0.0572(11) Uani 0.2 1 d D . P A 2
H27D H 0.5263 0.3089 -0.1716 0.086 Uiso 0.2 1 calc GR . P A 2
H27E H 0.5394 0.3839 -0.1357 0.086 Uiso 0.2 1 calc GR . P A 2
H27F H 0.5131 0.3303 -0.0533 0.086 Uiso 0.2 1 calc GR . P A 2
C28A C 0.7357(12) 0.3846(8) -0.0007(15) 0.0271(8) Uani 0.2 1 d D . P A 2
H28C H 0.7065 0.3923 0.0647 0.033 Uiso 0.2 1 calc R . P A 2
H28D H 0.7194 0.4240 -0.0480 0.033 Uiso 0.2 1 calc R . P A 2
C29A C 0.8650(14) 0.3719(7) 0.0363(16) 0.0365(8) Uani 0.2 1 d D . P A 2
H29C H 0.8961 0.3722 -0.0291 0.044 Uiso 0.2 1 calc R . P A 2
H29D H 0.9045 0.4072 0.0868 0.044 Uiso 0.2 1 calc R . P A 2
C30A C 1.0093(10) 0.2942(9) 0.1491(16) 0.0558(10) Uani 0.2 1 d D . P A 2
H30D H 1.0547 0.2888 0.0956 0.084 Uiso 0.2 1 calc GR . P A 2
H30E H 1.0100 0.2533 0.1896 0.084 Uiso 0.2 1 calc GR . P A 2
H30F H 1.0442 0.3289 0.2015 0.084 Uiso 0.2 1 calc GR . P A 2
Li1 Li 0.7567(3) 0.24164(17) 0.0006(3) 0.0263(8) Uani 1 1 d . . . . .
Al1 Al 1.27258(5) 0.04675(3) 0.13021(5) 0.02339(18) Uani 1 1 d . . . . .
C1 C 1.28244(18) 0.14205(11) 0.09360(19) 0.0281(5) Uani 1 1 d . . . . .
C2 C 1.3138(2) 0.19019(12) 0.1763(2) 0.0338(5) Uani 1 1 d . . . . .
H2 H 1.3310 0.1770 0.2516 0.041 Uiso 1 1 calc R . . . .
C3 C 1.3210(2) 0.25613(12) 0.1537(2) 0.0397(6) Uani 1 1 d . . . . .
H3 H 1.3425 0.2867 0.2127 0.048 Uiso 1 1 calc R . . . .
C4 C 1.2963(2) 0.27690(13) 0.0445(2) 0.0425(6) Uani 1 1 d . . . . .
H4 H 1.3012 0.3218 0.0281 0.051 Uiso 1 1 calc R . . . .
C5 C 1.2647(2) 0.23170(14) -0.0404(2) 0.0430(6) Uani 1 1 d . . . . .
H5 H 1.2473 0.2455 -0.1155 0.052 Uiso 1 1 calc R . . . .
C6 C 1.2585(2) 0.16562(13) -0.0155(2) 0.0353(6) Uani 1 1 d . . . . .
H6 H 1.2370 0.1353 -0.0750 0.042 Uiso 1 1 calc R . . . .
C7 C 1.43113(18) 0.01202(10) 0.21410(17) 0.0226(4) Uani 1 1 d . . . . .
C8 C 1.46176(19) -0.01268(10) 0.32300(18) 0.0274(5) Uani 1 1 d . . . . .
H8 H 1.4048 -0.0119 0.3631 0.033 Uiso 1 1 calc R . . . .
C9 C 1.5726(2) -0.03834(11) 0.3743(2) 0.0342(5) Uani 1 1 d . . . . .
H9 H 1.5903 -0.0540 0.4484 0.041 Uiso 1 1 calc R . . . .
C10 C 1.6568(2) -0.04093(11) 0.3175(2) 0.0361(6) Uani 1 1 d . . . . .
H10 H 1.7321 -0.0589 0.3518 0.043 Uiso 1 1 calc R . . . .
C11 C 1.6306(2) -0.01720(11) 0.2103(2) 0.0346(5) Uani 1 1 d . . . . .
H11 H 1.6879 -0.0186 0.1706 0.042 Uiso 1 1 calc R . . . .
C12 C 1.52019(19) 0.00875(10) 0.16084(18) 0.0269(5) Uani 1 1 d . . . . .
H12 H 1.5042 0.0251 0.0873 0.032 Uiso 1 1 calc R . . . .
C13 C 1.15966(18) 0.03500(10) 0.22142(17) 0.0243(4) Uani 1 1 d . . . . .
C14 C 1.17836(19) 0.06128(11) 0.32837(18) 0.0287(5) Uani 1 1 d . . . . .
H14 H 1.2493 0.0843 0.3604 0.034 Uiso 1 1 calc R . . . .
C15 C 1.0974(2) 0.05501(11) 0.38923(19) 0.0309(5) Uani 1 1 d . . . . .
H15 H 1.1134 0.0739 0.4610 0.037 Uiso 1 1 calc R . . . .
C16 C 0.9940(2) 0.02145(11) 0.3456(2) 0.0317(5) Uani 1 1 d . . . . .
H16 H 0.9389 0.0168 0.3871 0.038 Uiso 1 1 calc R . . . .
C17 C 0.9715(2) -0.00537(11) 0.2407(2) 0.0328(5) Uani 1 1 d . . . . .
H17 H 0.9004 -0.0284 0.2097 0.039 Uiso 1 1 calc R . . . .
C18 C 1.05325(19) 0.00141(10) 0.18060(18) 0.0268(5) Uani 1 1 d . . . . .
H18 H 1.0362 -0.0175 0.1088 0.032 Uiso 1 1 calc R . . . .
H1 H 1.224(2) 0.0095(12) 0.0093(19) 0.032 Uiso 1 1 d R . . . .


_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
O1 C19 1.439(3) . ?
O1 C26 1.429(3) . ?
O1 Li1 2.163(4) . ?
O2 C20 1.430(3) . ?
O2 C21 1.439(3) . ?
O2 Li1 2.101(4) . ?
O3 C22 1.433(3) . ?
O3 C23 1.468(3) . ?
O3 C23A 1.435(4) . ?
O3 Li1 2.111(4) . ?
O4 C25 1.456(3) . ?
O4 C24 1.434(3) . ?
O4 Li1 2.050(4) . ?
O5 C27 1.424(3) . ?
O5 C28 1.435(3) . ?
O5 Li1 1.967(5) . ?
O6 C29 1.408(3) . ?
O6 C30 1.422(4) . ?
O4A C25 1.433(4) . ?
O4A C24A 1.355(14) . ?
O4A Li1 2.025(9) . ?
O5A C27A 1.420(5) . ?
O5A C28A 1.424(5) . ?
O5A Li1 2.091(15) . ?
O6A C29A 1.422(5) . ?
O6A C30A 1.427(5) . ?
O6A Li1 2.203(12) . ?
C19 C20 1.497(4) . ?
C21 C22 1.499(3) . ?
C25 C26 1.494(3) . ?
C23 C24 1.504(4) . ?
C28 C29 1.495(4) . ?
C23A C24A 1.498(6) . ?
C28A C29A 1.496(6) . ?
Al1 C1 2.021(2) . ?
Al1 C7 2.011(2) . ?
Al1 C13 2.008(2) . ?
C1 C2 1.406(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.390(3) . ?
C3 C4 1.388(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.399(4) . ?
C7 C8 1.408(3) . ?
C7 C12 1.403(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.384(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.389(3) . ?
C13 C14 1.406(3) . ?
C13 C18 1.403(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.379(3) . ?
C16 C17 1.383(3) . ?
C17 C18 1.394(3) . ?

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
C19 O1 Li1 109.22(16) . . ?
C26 O1 C19 113.06(18) . . ?
C26 O1 Li1 108.58(16) . . ?
C20 O2 C21 115.67(18) . . ?
C20 O2 Li1 110.09(17) . . ?
C21 O2 Li1 109.25(16) . . ?
C22 O3 C23 111.86(18) . . ?
C22 O3 C23A 127.3(6) . . ?
C22 O3 Li1 109.51(16) . . ?
C23 O3 Li1 107.67(18) . . ?
C23A O3 Li1 116.3(5) . . ?
C25 O4 Li1 112.86(17) . . ?
C24 O4 C25 114.7(2) . . ?
C24 O4 Li1 108.71(19) . . ?
C27 O5 C28 111.6(3) . . ?
C27 O5 Li1 122.5(3) . . ?
C28 O5 Li1 125.1(2) . . ?
C29 O6 C30 108.5(3) . . ?
C25 O4A Li1 115.4(5) . . ?
C24A O4A C25 115.1(7) . . ?
C24A O4A Li1 120.8(6) . . ?
C27A O5A C28A 114.3(12) . . ?
C27A O5A Li1 124.9(12) . . ?
C28A O5A Li1 112.4(10) . . ?
C29A O6A C30A 120.5(13) . . ?
C29A O6A Li1 106.7(10) . . ?
C30A O6A Li1 124.8(10) . . ?
O1 C19 C20 106.7(2) . . ?
O2 C20 C19 110.5(2) . . ?
O2 C21 C22 105.43(18) . . ?
O3 C22 C21 110.13(18) . . ?
O4 C25 C26 102.98(19) . . ?
O4A C25 C26 113.8(4) . . ?
O1 C26 C25 110.60(18) . . ?
O3 C23 C24 105.9(2) . . ?
O4 C24 C23 110.0(2) . . ?
O5 C28 C29 109.3(3) . . ?
O6 C29 C28 107.7(2) . . ?
O3 C23A C24A 94.9(7) . . ?
O4A C24A C23A 105.6(9) . . ?
O5A C28A C29A 109.5(14) . . ?
O6A C29A C28A 111.6(14) . . ?
O1 Li1 O6A 106.9(3) . . ?
O2 Li1 O1 79.28(13) . . ?
O2 Li1 O3 79.66(14) . . ?
O2 Li1 O6A 165.0(3) . . ?
O3 Li1 O1 133.07(18) . . ?
O3 Li1 O6A 104.1(3) . . ?
O4 Li1 O1 78.23(13) . . ?
O4 Li1 O2 127.15(19) . . ?
O4 Li1 O3 82.03(14) . . ?
O5 Li1 O1 113.9(2) . . ?
O5 Li1 O2 97.20(16) . . ?
O5 Li1 O3 109.99(19) . . ?
O5 Li1 O4 135.6(2) . . ?
O4A Li1 O1 79.2(2) . . ?
O4A Li1 O2 110.2(3) . . ?
O4A Li1 O3 69.7(2) . . ?
O4A Li1 O5A 164.1(4) . . ?
O4A Li1 O6A 84.6(4) . . ?
O5A Li1 O1 105.1(5) . . ?
O5A Li1 O2 85.7(3) . . ?
O5A Li1 O3 114.5(5) . . ?
O5A Li1 O6A 79.6(4) . . ?
C7 Al1 C1 110.91(9) . . ?
C13 Al1 C1 109.69(9) . . ?
C13 Al1 C7 109.55(9) . . ?
C2 C1 Al1 122.20(17) . . ?
C6 C1 Al1 123.14(18) . . ?
C6 C1 C2 114.7(2) . . ?
C3 C2 C1 123.6(2) . . ?
C4 C3 C2 119.5(3) . . ?
C5 C4 C3 119.5(2) . . ?
C4 C5 C6 119.8(2) . . ?
C5 C6 C1 122.9(2) . . ?
C8 C7 Al1 125.78(16) . . ?
C12 C7 Al1 119.11(16) . . ?
C12 C7 C8 115.06(19) . . ?
C9 C8 C7 122.5(2) . . ?
C10 C9 C8 120.0(2) . . ?
C11 C10 C9 119.5(2) . . ?
C10 C11 C12 119.7(2) . . ?
C11 C12 C7 123.2(2) . . ?
C14 C13 Al1 123.24(16) . . ?
C18 C13 Al1 121.80(16) . . ?
C18 C13 C14 114.93(19) . . ?
C15 C14 C13 122.8(2) . . ?
C16 C15 C14 120.1(2) . . ?
C15 C16 C17 119.3(2) . . ?
C16 C17 C18 119.9(2) . . ?
C17 C18 C13 122.9(2) . . ?

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
O1 C19 C20 O2 -55.3(3) . . . . ?
O2 C21 C22 O3 -55.9(2) . . . . ?
O3 C23 C24 O4 -56.8(3) . . . . ?
O3 C23A C24A O4A 55.7(10) . . . . ?
O4 C25 C26 O1 -55.9(2) . . . . ?
O5 C28 C29 O6 -70.5(4) . . . . ?
O4A C25 C26 O1 -30.9(5) . . . . ?
O5A C28A C29A O6A -51(2) . . . . ?
C19 O1 C26 C25 -83.2(2) . . . . ?
C20 O2 C21 C22 172.06(19) . . . . ?
C21 O2 C20 C19 -84.1(3) . . . . ?
C22 O3 C23 C24 162.1(2) . . . . ?
C22 O3 C23A C24A 93.6(8) . . . . ?
C25 O4 C24 C23 -85.1(3) . . . . ?
C25 O4A C24A C23A 171.6(7) . . . . ?
C26 O1 C19 C20 162.8(2) . . . . ?
C23 O3 C22 C21 -82.8(3) . . . . ?
C23 O3 C23A C24A 25.7(7) . . . . ?
C24 O4 C25 O4A 54.7(9) . . . . ?
C24 O4 C25 C26 173.0(2) . . . . ?
C27 O5 C28 C29 -178.0(3) . . . . ?
C30 O6 C29 C28 -176.0(3) . . . . ?
C23A O3 C22 C21 -113.1(6) . . . . ?
C23A O3 C23 C24 -70.4(11) . . . . ?
C24A O4A C25 O4 -135.2(15) . . . . ?
C24A O4A C25 C26 155.0(8) . . . . ?
C27A O5A C28A C29A -174.6(17) . . . . ?
C30A O6A C29A C28A -169.9(16) . . . . ?
Li1 O1 C19 C20 41.8(2) . . . . ?
Li1 O1 C26 C25 38.2(2) . . . . ?
Li1 O2 C20 C19 40.3(3) . . . . ?
Li1 O2 C21 C22 47.2(2) . . . . ?
Li1 O3 C22 C21 36.5(2) . . . . ?
Li1 O3 C23 C24 41.7(3) . . . . ?
Li1 O3 C23A C24A -54.2(9) . . . . ?
Li1 O4 C25 O4A -70.5(9) . . . . ?
Li1 O4 C25 C26 47.8(2) . . . . ?
Li1 O4 C24 C23 42.3(3) . . . . ?
Li1 O5 C28 C29 11.8(4) . . . . ?
Li1 O4A C25 O4 76.7(9) . . . . ?
Li1 O4A C25 C26 7.0(7) . . . . ?
Li1 O4A C24A C23A -42.2(11) . . . . ?
Li1 O5A C28A C29A 35.4(18) . . . . ?
Li1 O6A C29A C28A 39.8(17) . . . . ?
Al1 C1 C2 C3 -179.77(18) . . . . ?
Al1 C1 C6 C5 179.59(18) . . . . ?
Al1 C7 C8 C9 177.44(16) . . . . ?
Al1 C7 C12 C11 -176.99(17) . . . . ?
Al1 C13 C14 C15 177.44(17) . . . . ?
Al1 C13 C18 C17 -177.62(17) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C7 C12 C11 0.5(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C7 -0.5(3) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C13 -0.2(3) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===end
####################################################################### 
# 
# 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_rf258_fin
_database_code_depnum_ccdc_archive 'CCDC 1561481'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 H8 Al, C16 H32 Li O8'
_chemical_formula_sum            'C22 H40 Al Li O8'
_chemical_formula_weight         466.46
_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'
Al Al 0.0645 0.0514 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.856(11)
_cell_length_b                   14.196(10)
_cell_length_c                   23.825(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5024(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.006
_cell_measurement_theta_min      1.709
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.159
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            149530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         28.006
_diffrn_reflns_theta_min         1.709
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4602
_reflns_number_total             6067
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.135
_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)+(0.0576P)²+15.2709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2052
_refine_special_details          
;
The refinement of the structural model for rf258 was well behaved. 
H1, H2 and H3 were located and refined without restraints. The 
highest residual electron density maximum is located at a 
chemically insignificant distance from Al1.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Al1 Al 0.26423(7) 0.54450(8) 0.45451(4) 0.0316(3) Uani 1 1 d . . . . .
H1 H 0.234(3) 0.517(3) 0.395(2) 0.064(15) Uiso 1 1 d . . . . .
H2 H 0.179(3) 0.575(3) 0.485(2) 0.063(14) Uiso 1 1 d . . . . .
H3 H 0.298(3) 0.462(3) 0.4835(19) 0.055(13) Uiso 1 1 d . . . . .
C17 C 0.3592(2) 0.6464(3) 0.45143(13) 0.0278(7) Uani 1 1 d . . . . .
C18 C 0.4510(2) 0.6227(3) 0.45578(13) 0.0292(7) Uani 1 1 d . . . . .
H18 H 0.4675 0.5582 0.4584 0.035 Uiso 1 1 calc R . . . .
C19 C 0.5191(2) 0.6918(3) 0.45637(13) 0.0321(8) Uani 1 1 d . . . . .
H19 H 0.5802 0.6729 0.4596 0.039 Uiso 1 1 calc R . . . .
C20 C 0.4987(3) 0.7860(3) 0.45242(13) 0.0333(8) Uani 1 1 d . . . . .
H20 H 0.5449 0.8322 0.4530 0.040 Uiso 1 1 calc R . . . .
C21 C 0.4080(3) 0.8121(3) 0.44752(14) 0.0353(8) Uani 1 1 d . . . . .
H21 H 0.3922 0.8768 0.4445 0.042 Uiso 1 1 calc R . . . .
C22 C 0.3413(2) 0.7439(3) 0.44711(13) 0.0308(7) Uani 1 1 d . . . . .
H22 H 0.2804 0.7637 0.4438 0.037 Uiso 1 1 calc R . . . .
O1 O 0.51085(14) 0.80932(14) 0.64303(8) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.33968(14) 0.88416(15) 0.63597(8) 0.0215(4) Uani 1 1 d . . . . .
O3 O 0.28408(14) 0.69731(14) 0.64318(8) 0.0199(4) Uani 1 1 d . . . . .
O4 O 0.45607(14) 0.62157(15) 0.64863(8) 0.0210(4) Uani 1 1 d . . . . .
O5 O 0.27159(13) 0.82330(13) 0.75030(9) 0.0182(4) Uani 1 1 d . . . . .
O6 O 0.44736(13) 0.89247(14) 0.75259(8) 0.0189(4) Uani 1 1 d . . . . .
O7 O 0.51604(14) 0.71207(13) 0.75884(8) 0.0182(4) Uani 1 1 d . . . . .
O8 O 0.34058(13) 0.64330(14) 0.75846(8) 0.0186(4) Uani 1 1 d . . . . .
C1 C 0.4956(2) 0.9023(2) 0.62140(13) 0.0227(6) Uani 1 1 d . . . . .
H1A H 0.5426 0.9175 0.5933 0.027 Uiso 1 1 calc R . . . .
H1B H 0.5002 0.9486 0.6523 0.027 Uiso 1 1 calc R . . . .
C2 C 0.4043(2) 0.9096(2) 0.59449(13) 0.0229(6) Uani 1 1 d . . . . .
H2A H 0.3934 0.9747 0.5813 0.027 Uiso 1 1 calc R . . . .
H2B H 0.4002 0.8665 0.5619 0.027 Uiso 1 1 calc R . . . .
C3 C 0.2555(2) 0.8537(2) 0.61280(13) 0.0223(6) Uani 1 1 d . . . . .
H3A H 0.2403 0.8934 0.5799 0.027 Uiso 1 1 calc R . . . .
H3B H 0.2074 0.8619 0.6411 0.027 Uiso 1 1 calc R . . . .
C4 C 0.2593(2) 0.7516(2) 0.59497(13) 0.0225(6) Uani 1 1 d . . . . .
H4A H 0.1999 0.7311 0.5807 0.027 Uiso 1 1 calc R . . . .
H4B H 0.3043 0.7432 0.5647 0.027 Uiso 1 1 calc R . . . .
C5 C 0.3013(2) 0.6004(2) 0.62974(13) 0.0214(6) Uani 1 1 d . . . . .
H5A H 0.2568 0.5786 0.6017 0.026 Uiso 1 1 calc R . . . .
H5B H 0.2940 0.5615 0.6639 0.026 Uiso 1 1 calc R . . . .
C6 C 0.3950(2) 0.5870(2) 0.60668(12) 0.0205(6) Uani 1 1 d . . . . .
H6A H 0.4066 0.5195 0.5991 0.025 Uiso 1 1 calc R . . . .
H6B H 0.4024 0.6226 0.5713 0.025 Uiso 1 1 calc R . . . .
C7 C 0.54193(19) 0.6477(2) 0.62684(13) 0.0215(6) Uani 1 1 d . . . . .
H7A H 0.5609 0.6011 0.5983 0.026 Uiso 1 1 calc R . . . .
H7B H 0.5868 0.6469 0.6576 0.026 Uiso 1 1 calc R . . . .
C8 C 0.5398(2) 0.7445(2) 0.60061(12) 0.0206(6) Uani 1 1 d . . . . .
H8A H 0.6004 0.7619 0.5868 0.025 Uiso 1 1 calc R . . . .
H8B H 0.4975 0.7455 0.5685 0.025 Uiso 1 1 calc R . . . .
C9 C 0.29206(19) 0.91778(18) 0.76751(12) 0.0175(5) Uani 1 1 d . . . . .
H9A H 0.2464 0.9395 0.7949 0.021 Uiso 1 1 calc R . . . .
H9B H 0.2898 0.9601 0.7345 0.021 Uiso 1 1 calc R . . . .
C10 C 0.3842(2) 0.9228(2) 0.79388(12) 0.0204(6) Uani 1 1 d . . . . .
H10A H 0.3976 0.9882 0.8057 0.024 Uiso 1 1 calc R . . . .
H10B H 0.3871 0.8815 0.8273 0.024 Uiso 1 1 calc R . . . .
C11 C 0.5356(2) 0.8754(2) 0.77434(13) 0.0214(6) Uani 1 1 d . . . . .
H11A H 0.5503 0.9238 0.8028 0.026 Uiso 1 1 calc R . . . .
H11B H 0.5802 0.8804 0.7436 0.026 Uiso 1 1 calc R . . . .
C12 C 0.5419(2) 0.7787(2) 0.80071(13) 0.0229(6) Uani 1 1 d . . . . .
H12A H 0.6042 0.7662 0.8134 0.027 Uiso 1 1 calc R . . . .
H12B H 0.5012 0.7744 0.8335 0.027 Uiso 1 1 calc R . . . .
C13 C 0.49424(19) 0.62168(19) 0.78208(12) 0.0189(6) Uani 1 1 d . . . . .
H13A H 0.5366 0.6068 0.8129 0.023 Uiso 1 1 calc R . . . .
H13B H 0.5010 0.5727 0.7528 0.023 Uiso 1 1 calc R . . . .
C14 C 0.39884(19) 0.6203(2) 0.80435(12) 0.0202(6) Uani 1 1 d . . . . .
H14A H 0.3840 0.5572 0.8193 0.024 Uiso 1 1 calc R . . . .
H14B H 0.3919 0.6670 0.8349 0.024 Uiso 1 1 calc R . . . .
C15 C 0.25058(19) 0.6643(2) 0.77611(13) 0.0192(6) Uani 1 1 d . . . . .
H15A H 0.2333 0.6214 0.8070 0.023 Uiso 1 1 calc R . . . .
H15B H 0.2086 0.6537 0.7445 0.023 Uiso 1 1 calc R . . . .
C16 C 0.24285(19) 0.7647(2) 0.79565(12) 0.0186(6) Uani 1 1 d . . . . .
H16A H 0.1798 0.7793 0.8059 0.022 Uiso 1 1 calc R . . . .
H16B H 0.2813 0.7751 0.8290 0.022 Uiso 1 1 calc R . . . .
Li1 Li 0.3940(4) 0.7599(4) 0.6976(2) 0.0230(10) Uani 1 1 d . . . . .


_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
Al1 C17 2.021(4) . ?
C17 C18 1.409(5) . ?
C17 C22 1.413(5) . ?
C18 C19 1.408(5) . ?
C19 C20 1.374(6) . ?
C20 C21 1.403(6) . ?
C21 C22 1.386(5) . ?
O1 C1 1.434(4) . ?
O1 C8 1.433(3) . ?
O1 Li1 2.279(6) . ?
O2 C2 1.424(4) . ?
O2 C3 1.434(4) . ?
O2 Li1 2.433(6) . ?
O3 C4 1.431(4) . ?
O3 C5 1.435(3) . ?
O3 Li1 2.267(6) . ?
O4 C6 1.436(3) . ?
O4 C7 1.426(4) . ?
O4 Li1 2.464(6) . ?
O5 C9 1.435(3) . ?
O5 C16 1.429(3) . ?
O5 Li1 2.386(6) . ?
O6 C10 1.426(3) . ?
O6 C11 1.431(3) . ?
O6 Li1 2.426(6) . ?
O7 C12 1.427(3) . ?
O7 C13 1.434(3) . ?
O7 Li1 2.424(6) . ?
O8 C14 1.432(3) . ?
O8 C15 1.433(3) . ?
O8 Li1 2.340(6) . ?
C1 C2 1.505(4) . ?
C3 C4 1.512(4) . ?
C5 C6 1.509(4) . ?
C7 C8 1.510(4) . ?
C9 C10 1.507(4) . ?
C11 C12 1.512(4) . ?
C13 C14 1.513(4) . ?
C15 C16 1.503(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 C17 Al1 120.2(3) . . ?
C18 C17 C22 114.9(3) . . ?
C22 C17 Al1 124.9(3) . . ?
C19 C18 C17 122.0(3) . . ?
C20 C19 C18 121.3(3) . . ?
C19 C20 C21 118.3(3) . . ?
C22 C21 C20 120.2(3) . . ?
C21 C22 C17 123.3(3) . . ?
C1 O1 Li1 111.6(2) . . ?
C8 O1 C1 112.6(2) . . ?
C8 O1 Li1 115.7(2) . . ?
C2 O2 C3 113.4(2) . . ?
C2 O2 Li1 112.3(2) . . ?
C3 O2 Li1 107.7(2) . . ?
C4 O3 C5 112.5(2) . . ?
C4 O3 Li1 115.6(2) . . ?
C5 O3 Li1 112.0(2) . . ?
C6 O4 Li1 111.5(2) . . ?
C7 O4 C6 113.6(2) . . ?
C7 O4 Li1 107.4(2) . . ?
C9 O5 Li1 109.9(2) . . ?
C16 O5 C9 113.0(2) . . ?
C16 O5 Li1 114.0(2) . . ?
C10 O6 C11 113.9(2) . . ?
C10 O6 Li1 113.1(2) . . ?
C11 O6 Li1 111.3(2) . . ?
C12 O7 C13 112.6(2) . . ?
C12 O7 Li1 115.8(2) . . ?
C13 O7 Li1 108.3(2) . . ?
C14 O8 C15 112.8(2) . . ?
C14 O8 Li1 115.4(2) . . ?
C15 O8 Li1 110.5(2) . . ?
O1 C1 C2 111.0(2) . . ?
O2 C2 C1 107.1(2) . . ?
O2 C3 C4 111.4(2) . . ?
O3 C4 C3 107.5(2) . . ?
O3 C5 C6 111.5(2) . . ?
O4 C6 C5 106.6(2) . . ?
O4 C7 C8 111.6(2) . . ?
O1 C8 C7 107.4(2) . . ?
O5 C9 C10 110.8(2) . . ?
O6 C10 C9 107.2(2) . . ?
O6 C11 C12 111.1(2) . . ?
O7 C12 C11 107.1(2) . . ?
O7 C13 C14 111.0(2) . . ?
O8 C14 C13 107.2(2) . . ?
O8 C15 C16 111.1(2) . . ?
O5 C16 C15 107.1(2) . . ?
O1 Li1 O2 71.67(17) . . ?
O1 Li1 O4 71.95(17) . . ?
O1 Li1 O5 139.9(2) . . ?
O1 Li1 O6 79.67(18) . . ?
O1 Li1 O7 81.96(19) . . ?
O1 Li1 O8 146.1(3) . . ?
O2 Li1 O4 114.6(2) . . ?
O3 Li1 O1 110.1(2) . . ?
O3 Li1 O2 72.54(17) . . ?
O3 Li1 O4 71.70(17) . . ?
O3 Li1 O5 84.24(19) . . ?
O3 Li1 O6 148.0(3) . . ?
O3 Li1 O7 140.6(2) . . ?
O3 Li1 O8 80.36(18) . . ?
O5 Li1 O2 77.95(17) . . ?
O5 Li1 O4 146.6(2) . . ?
O5 Li1 O6 70.88(16) . . ?
O5 Li1 O7 111.0(2) . . ?
O6 Li1 O2 82.65(18) . . ?
O6 Li1 O4 138.8(2) . . ?
O7 Li1 O2 144.6(2) . . ?
O7 Li1 O4 77.40(17) . . ?
O7 Li1 O6 69.39(16) . . ?
O8 Li1 O2 140.8(2) . . ?
O8 Li1 O4 81.74(18) . . ?
O8 Li1 O5 71.46(16) . . ?
O8 Li1 O6 109.0(2) . . ?
O8 Li1 O7 71.48(17) . . ?

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
Al1 C17 C18 C19 -177.1(2) . . . . ?
Al1 C17 C22 C21 177.1(2) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C17 C22 C21 -0.5(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
O1 C1 C2 O2 57.3(3) . . . . ?
O2 C3 C4 O3 57.3(3) . . . . ?
O3 C5 C6 O4 57.8(3) . . . . ?
O4 C7 C8 O1 58.1(3) . . . . ?
O5 C9 C10 O6 60.1(3) . . . . ?
O6 C11 C12 O7 56.4(3) . . . . ?
O7 C13 C14 O8 58.4(3) . . . . ?
O8 C15 C16 O5 57.0(3) . . . . ?
C1 O1 C8 C7 -172.9(2) . . . . ?
C2 O2 C3 C4 81.8(3) . . . . ?
C3 O2 C2 C1 -158.0(2) . . . . ?
C4 O3 C5 C6 81.5(3) . . . . ?
C5 O3 C4 C3 -172.4(2) . . . . ?
C6 O4 C7 C8 80.7(3) . . . . ?
C7 O4 C6 C5 -157.4(2) . . . . ?
C8 O1 C1 C2 81.8(3) . . . . ?
C9 O5 C16 C15 -163.4(2) . . . . ?
C10 O6 C11 C12 82.0(3) . . . . ?
C11 O6 C10 C9 -168.2(2) . . . . ?
C12 O7 C13 C14 81.8(3) . . . . ?
C13 O7 C12 C11 -163.3(2) . . . . ?
C14 O8 C15 C16 82.4(3) . . . . ?
C15 O8 C14 C13 -167.4(2) . . . . ?
C16 O5 C9 C10 79.6(3) . . . . ?
Li1 O1 C1 C2 -50.3(3) . . . . ?
Li1 O1 C8 C7 -42.9(3) . . . . ?
Li1 O2 C2 C1 -35.7(3) . . . . ?
Li1 O2 C3 C4 -43.0(3) . . . . ?
Li1 O3 C4 C3 -41.9(3) . . . . ?
Li1 O3 C5 C6 -50.8(3) . . . . ?
Li1 O4 C6 C5 -35.8(3) . . . . ?
Li1 O4 C7 C8 -43.1(3) . . . . ?
Li1 O5 C9 C10 -49.0(3) . . . . ?
Li1 O5 C16 C15 -36.9(3) . . . . ?
Li1 O6 C10 C9 -39.9(3) . . . . ?
Li1 O6 C11 C12 -47.2(3) . . . . ?
Li1 O7 C12 C11 -37.9(3) . . . . ?
Li1 O7 C13 C14 -47.6(3) . . . . ?
Li1 O8 C14 C13 -39.0(3) . . . . ?
Li1 O8 C15 C16 -48.5(3) . . . . ?

_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_rf732_sq
_database_code_depnum_ccdc_archive 'CCDC 1561480'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H90 Li O8 Sn8'
_chemical_formula_weight         2304.11

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2707(6)
_cell_length_b                   14.2569(6)
_cell_length_c                   31.4766(13)
_cell_angle_alpha                70.797(2)
_cell_angle_beta                 67.696(2)
_cell_angle_gamma                60.735(2)
_cell_volume                     5086.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9280
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      26.94

_exptl_crystal_description       tabloid
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             2242
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.011
_exptl_absorpt_coefficient_mu    1.977
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS, Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23104
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.421
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             23104
_reflns_number_gt                15660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 It is fair to say that attaining unambiguous connectivity with
 respect to the anion present in this structure is something of 
a minor miracle, given the multiply-twinned nature of the
 crystals and the ensuing quality of the data which was
 abundantly evident in the raw frames. Efforts to integrate these
 data, in order to obtain the most optimal dataset, have
 exceeded 100. The model presented herein arises from
 integration of the data as a two component twin, by virtue of  
twinning about the reciprocal 1 -1 0  axis. This
 belies, however, the information in the diffraction pattern
 which indicated rising from three or four constituents. 
Thus, what is presented here is somewhat of a compromise.
 The metric data do not bare scrutiny, and it is not 
possible to make any credible chemical deductions 
or comparisons using same. The model itself is 
heavily restrained, with only the tin centres 
being anisotropically refined freely. Oxygen atoms 
were also anisotropically refined but with restraints, 
while carbon atoms were treated isotropically. 
With focus on the structure itself, the elements of 
the asymmetric unit which were clear include one
 bicyclo[2.2.2]octastannane-1-ide anion, half of a 
[Li(12Cr4)2]+ cation (i.e. one lithium centre 
located at an inversion centre and one complete 
12Cr4), half of a 12Cr4 (at full-occupancy, 
close to an inversion centre and largely 
ordered), and a diffuse region of  electron 
density for which occupation was treated 
using the PLATON SQUEEZE algorithm.
The full occupancy 12Cr4 moiety was 
modelled for 50:50 disorder with distance 
and ADP restraints being included to assist 
convergence. Some carbons in two of the 
phenyl rings present in the anion were also 
modelled for 50:50 disorder as the data were 
reasonably well equipped to resolve the 
smearing of electron density in these cases.

There was no credible evidence (in the electron 
density) for half of the lithium proximate to the 
12Cr4 fragment containing O5 and O6. The c
onformation of this crown almost suggests that 
there may be no alkali metal iron coordinated 
to it - not least on steric grounds given the 
proximity of both sides of this moiety to symmetry 
related phenyl groups in the anion. However, half 
of the lithium is not easy to locate using 
compromised X-ray, where the maximum a
ssigned electron density peak is 8.4 electrons 
per cubic Ångstrom!

Analysis of the packing revealed voids in the 
structure, at unit cell intervals along the 
c-axis, where one might expect to entertain 
some weaknesses in the crystals themselves. 
Indeed, the diffraction pattern very much 
resembled what one might expect to record 
from a sample comprised of slightly rotated 
plates along one axis. These voids did not, 
according to solvent masking algorithms, 
appear to contain a very high level of electron 
density. The electron density present appears 
to be very diffuse and it has been treated via 
PLATON squeeze in this case. Is quite plausible
 that the remaining alkali metal iron content is 
located in these voids, coordinated to some 
very diffuse THF solvent. The asymmetric 
unit formula presented here takes account 
of the electron density present in the lattice 
voids as one half of a lithium ion and one 
THF molecule. Obviously, the credibility 
of output from PLATON in assessing this 
electron density is to be viewed alongside 
the quality of the data themselves, particularly 
at lower Bragg angles.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1425P)²+208.9215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23104
_refine_ls_number_parameters     423
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.1291
_refine_ls_wR_factor_ref         0.3742
_refine_ls_wR_factor_gt          0.3265
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sn1 Sn 0.95336(14) -0.52292(12) 0.84980(7) 0.0493(4) Uani 1 1 d . . . . .
Sn2 Sn 0.94366(12) -0.67021(11) 0.81008(6) 0.0407(4) Uani 1 1 d D . . . .
Sn3 Sn 1.04673(11) -0.67296(11) 0.71436(6) 0.0371(4) Uani 1 1 d . . . . .
Sn4 Sn 1.04181(11) -0.46804(11) 0.66714(7) 0.0429(4) Uani 1 1 d . . . . .
Sn5 Sn 1.19102(11) -0.43867(10) 0.69241(6) 0.0366(3) Uani 1 1 d . . . . .
Sn6 Sn 1.16244(12) -0.52516(11) 0.78883(6) 0.0393(4) Uani 1 1 d D . . . .
Sn7 Sn 0.82113(12) -0.33009(12) 0.79841(6) 0.0397(4) Uani 1 1 d . . . . .
Sn8 Sn 0.82991(11) -0.31862(10) 0.70561(6) 0.0344(3) Uani 1 1 d . . . . .
C1 C 0.7697(11) -0.6426(13) 0.8204(6) 0.046(5) Uiso 1 1 d G . . . .
C6 C 0.6929(14) -0.5355(12) 0.8110(6) 0.056(6) Uiso 1 1 d G . . . .
H6 H 0.7154 -0.4772 0.8011 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5833(13) -0.5136(11) 0.8163(7) 0.072(8) Uiso 1 1 d G . . . .
H5 H 0.5309 -0.4404 0.8099 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5505(11) -0.5988(15) 0.8308(7) 0.061(7) Uiso 1 1 d G . . . .
H4 H 0.4756 -0.5838 0.8344 0.073 Uiso 1 1 calc R U . . .
C3 C 0.6273(15) -0.7059(13) 0.8402(7) 0.069(8) Uiso 1 1 d G . . . .
H3 H 0.6049 -0.7641 0.8501 0.083 Uiso 1 1 calc R U . . .
C2 C 0.7369(13) -0.7278(10) 0.8350(7) 0.060(7) Uiso 1 1 d G . . . .
H2 H 0.7894 -0.8010 0.8414 0.072 Uiso 1 1 calc R U . . .
C13 C 1.2179(9) -0.7962(9) 0.7021(5) 0.025(3) Uiso 1 1 d G . . . .
C14 C 1.2409(10) -0.9051(10) 0.7065(5) 0.036(4) Uiso 1 1 d G . . . .
H14 H 1.1820 -0.9255 0.7129 0.043 Uiso 1 1 calc R U . . .
C15 C 1.3499(11) -0.9841(8) 0.7015(6) 0.051(6) Uiso 1 1 d G . . . .
H15 H 1.3656 -1.0585 0.7045 0.061 Uiso 1 1 calc R U . . .
C16 C 1.4360(9) -0.9542(11) 0.6921(6) 0.050(6) Uiso 1 1 d G . . . .
H16 H 1.5105 -1.0082 0.6887 0.061 Uiso 1 1 calc R U . . .
C17 C 1.4130(10) -0.8453(12) 0.6878(6) 0.053(6) Uiso 1 1 d G . . . .
H17 H 1.4719 -0.8249 0.6814 0.064 Uiso 1 1 calc R U . . .
C18 C 1.3040(12) -0.7664(9) 0.6928(6) 0.051(6) Uiso 1 1 d G . . . .
H18 H 1.2883 -0.6919 0.6898 0.061 Uiso 1 1 calc R U . . .
C19 C 0.9699(11) -0.7231(11) 0.6822(4) 0.032(4) Uiso 1 1 d G . . . .
C20 C 0.8949(12) -0.7688(12) 0.7101(3) 0.039(5) Uiso 1 1 d G . . . .
H20 H 0.8796 -0.7816 0.7431 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8423(11) -0.7957(12) 0.6897(4) 0.044(5) Uiso 1 1 d G . . . .
H21 H 0.7911 -0.8269 0.7088 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8647(12) -0.7769(13) 0.6414(5) 0.043(5) Uiso 1 1 d G . . . .
H22 H 0.8288 -0.7953 0.6275 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9397(12) -0.7313(13) 0.6135(3) 0.048(5) Uiso 1 1 d G . . . .
H23 H 0.9550 -0.7184 0.5805 0.057 Uiso 1 1 calc R U . . .
C24 C 0.9923(11) -0.7043(12) 0.6339(4) 0.035(4) Uiso 1 1 d G . . . .
H24 H 1.0435 -0.6731 0.6149 0.042 Uiso 1 1 calc R U . . .
C25 C 1.0870(17) -0.4696(18) 0.5937(6) 0.071(8) Uiso 1 1 d G . . . .
C26 C 1.0035(14) -0.4289(18) 0.5715(8) 0.069(8) Uiso 1 1 d G . . . .
H26 H 0.9275 -0.3979 0.5884 0.083 Uiso 1 1 calc R U . . .
C27 C 1.0312(18) -0.433(2) 0.5247(8) 0.104(13) Uiso 1 1 d G . . . .
H27 H 0.9741 -0.4056 0.5095 0.124 Uiso 1 1 calc R U . . .
C28 C 1.142(2) -0.479(2) 0.5000(6) 0.105(13) Uiso 1 1 d G . . . .
H28 H 1.1613 -0.4819 0.4679 0.126 Uiso 1 1 calc R U . . .
C29 C 1.2259(15) -0.5195(19) 0.5221(7) 0.081(9) Uiso 1 1 d G . . . .
H29 H 1.3019 -0.5505 0.5053 0.097 Uiso 1 1 calc R U . . .
C30 C 1.1982(15) -0.5149(18) 0.5690(7) 0.068(8) Uiso 1 1 d G . . . .
H30 H 1.2553 -0.5428 0.5841 0.082 Uiso 1 1 calc R U . . .
C31 C 1.3571(19) -0.5024(18) 0.6485(8) 0.040(5) Uiso 1 1 d . . . . .
C32 C 1.380(2) -0.454(2) 0.6003(10) 0.058(7) Uiso 1 1 d . . . . .
H32 H 1.3217 -0.3938 0.5880 0.070 Uiso 1 1 calc R U . . .
C33 C 1.489(3) -0.496(3) 0.5710(12) 0.069(8) Uiso 1 1 d . . . . .
H33 H 1.5051 -0.4650 0.5388 0.083 Uiso 1 1 calc R U . . .
C34 C 1.573(2) -0.584(2) 0.5904(10) 0.056(6) Uiso 1 1 d . . . . .
H34 H 1.6460 -0.6156 0.5706 0.068 Uiso 1 1 calc R U . . .
C35 C 1.554(2) -0.625(2) 0.6352(9) 0.052(6) Uiso 1 1 d . . . . .
H35 H 1.6154 -0.6789 0.6473 0.062 Uiso 1 1 calc R U . . .
C36 C 1.447(2) -0.593(2) 0.6661(9) 0.050(6) Uiso 1 1 d . . . . .
H36 H 1.4344 -0.6292 0.6976 0.060 Uiso 1 1 calc R U . . .
C37 C 1.1530(11) -0.2642(8) 0.6781(5) 0.030(4) Uiso 1 1 d G . . . .
C38 C 1.2359(9) -0.2321(10) 0.6714(5) 0.044(5) Uiso 1 1 d G . . . .
H38 H 1.3097 -0.2854 0.6712 0.053 Uiso 1 1 calc R U . . .
C39 C 1.2108(11) -0.1220(11) 0.6652(6) 0.048(6) Uiso 1 1 d G . . . .
H39 H 1.2675 -0.1000 0.6606 0.058 Uiso 1 1 calc R U . . .
C40 C 1.1028(12) -0.0440(8) 0.6655(6) 0.044(5) Uiso 1 1 d G . . . .
H40 H 1.0857 0.0313 0.6612 0.053 Uiso 1 1 calc R U . . .
C41 C 1.0199(9) -0.0761(10) 0.6721(6) 0.050(6) Uiso 1 1 d G . . . .
H41 H 0.9461 -0.0227 0.6723 0.060 Uiso 1 1 calc R U . . .
C42 C 1.0450(10) -0.1862(11) 0.6784(5) 0.044(5) Uiso 1 1 d G . . . .
H42 H 0.9884 -0.2081 0.6829 0.052 Uiso 1 1 calc R U . . .
C43 C 1.2919(14) -0.6945(13) 0.7968(7) 0.060(7) Uiso 1 1 d G . . . .
C48 C 1.4013(16) -0.7109(14) 0.7884(7) 0.063(7) Uiso 1 1 d G . . . .
H48 H 1.4190 -0.6500 0.7803 0.076 Uiso 1 1 calc R U . . .
C47 C 1.4848(12) -0.8164(17) 0.7918(8) 0.072(8) Uiso 1 1 d G . . . .
H47 H 1.5595 -0.8276 0.7861 0.086 Uiso 1 1 calc R U . . .
C46 C 1.4589(16) -0.9055(13) 0.8037(8) 0.092(11) Uiso 1 1 d G . . . .
H46 H 1.5160 -0.9776 0.8060 0.110 Uiso 1 1 calc R U . . .
C45 C 1.3495(18) -0.8891(14) 0.8120(8) 0.079(9) Uiso 1 1 d G . . . .
H45 H 1.3318 -0.9500 0.8201 0.095 Uiso 1 1 calc R U . . .
C44 C 1.2660(13) -0.7836(17) 0.8086(7) 0.071(8) Uiso 1 1 d G . . . .
H44 H 1.1913 -0.7724 0.8143 0.085 Uiso 1 1 calc R U . . .
C55 C 0.8513(13) -0.1933(12) 0.7993(6) 0.048(5) Uiso 1 1 d G . . . .
C56 C 0.9609(12) -0.2100(11) 0.7907(6) 0.044(5) Uiso 1 1 d G . . . .
H56 H 1.0202 -0.2784 0.7842 0.053 Uiso 1 1 calc R U . . .
C57 C 0.9837(11) -0.1265(14) 0.7916(7) 0.068(8) Uiso 1 1 d G . . . .
H57 H 1.0586 -0.1379 0.7857 0.082 Uiso 1 1 calc R U . . .
C58 C 0.8970(15) -0.0264(12) 0.8012(7) 0.066(8) Uiso 1 1 d G . . . .
H58 H 0.9126 0.0306 0.8018 0.079 Uiso 1 1 calc R U . . .
C59 C 0.7874(13) -0.0098(11) 0.8098(7) 0.059(7) Uiso 1 1 d G . . . .
H59 H 0.7282 0.0587 0.8163 0.070 Uiso 1 1 calc R U . . .
C60 C 0.7646(10) -0.0932(14) 0.8089(7) 0.065(7) Uiso 1 1 d G . . . .
H60 H 0.6897 -0.0818 0.8147 0.077 Uiso 1 1 calc R U . . .
C61 C 0.6421(12) -0.2779(16) 0.8353(6) 0.052(6) Uiso 1 1 d G . . . .
C62 C 0.5630(15) -0.2112(16) 0.8103(5) 0.060(7) Uiso 1 1 d G . . . .
H62 H 0.5860 -0.1898 0.7774 0.072 Uiso 1 1 calc R U . . .
C63 C 0.4502(14) -0.1759(17) 0.8333(7) 0.067(8) Uiso 1 1 d G . . . .
H63 H 0.3961 -0.1303 0.8162 0.080 Uiso 1 1 calc R U . . .
C64 C 0.4165(13) -0.207(2) 0.8814(7) 0.098(12) Uiso 1 1 d G . . . .
H64 H 0.3394 -0.1831 0.8971 0.118 Uiso 1 1 calc R U . . .
C65 C 0.496(2) -0.274(2) 0.9064(5) 0.103(13) Uiso 1 1 d G . . . .
H65 H 0.4726 -0.2954 0.9392 0.123 Uiso 1 1 calc R U . . .
C66 C 0.6084(17) -0.3093(18) 0.8833(6) 0.083(10) Uiso 1 1 d G . . . .
H66 H 0.6625 -0.3549 0.9004 0.099 Uiso 1 1 calc R U . . .
C67 C 0.7068(11) -0.3558(13) 0.6956(6) 0.052(6) Uiso 1 1 d G . . . .
C68 C 0.5967(13) -0.2797(10) 0.7000(6) 0.043(5) Uiso 1 1 d G . . . .
H68 H 0.5741 -0.2098 0.7064 0.052 Uiso 1 1 calc R U . . .
C69 C 0.5197(10) -0.3057(12) 0.6952(6) 0.048(5) Uiso 1 1 d G . . . .
H69 H 0.4444 -0.2536 0.6982 0.057 Uiso 1 1 calc R U . . .
C70 C 0.5527(13) -0.4078(13) 0.6859(6) 0.047(5) Uiso 1 1 d G . . . .
H70 H 0.5001 -0.4256 0.6826 0.057 Uiso 1 1 calc R U . . .
C71 C 0.6628(14) -0.4840(11) 0.6815(7) 0.071(8) Uiso 1 1 d G . . . .
H71 H 0.6854 -0.5538 0.6752 0.085 Uiso 1 1 calc R U . . .
C72 C 0.7398(10) -0.4580(12) 0.6864(7) 0.062(7) Uiso 1 1 d G . . . .
H72 H 0.8151 -0.5100 0.6834 0.075 Uiso 1 1 calc R U . . .
C73 C 0.7858(18) -0.1510(17) 0.6683(7) 0.037(4) Uiso 1 1 d . . . . .
C74 C 0.807(2) -0.129(2) 0.6208(9) 0.054(6) Uiso 1 1 d . . . . .
H74 H 0.8416 -0.1869 0.6036 0.065 Uiso 1 1 calc R U . . .
C75 C 0.776(3) -0.017(3) 0.5977(11) 0.067(8) Uiso 1 1 d . . . . .
H75 H 0.7903 0.0003 0.5646 0.081 Uiso 1 1 calc R U . . .
C76 C 0.726(2) 0.064(2) 0.6222(8) 0.046(5) Uiso 1 1 d . . . . .
H76 H 0.7043 0.1373 0.6064 0.055 Uiso 1 1 calc R U . . .
C77 C 0.706(2) 0.042(2) 0.6690(9) 0.049(6) Uiso 1 1 d . . . . .
H77 H 0.6715 0.0999 0.6857 0.058 Uiso 1 1 calc R U . . .
C78 C 0.7351(18) -0.0640(17) 0.6928(8) 0.036(4) Uiso 1 1 d . . . . .
H78 H 0.7211 -0.0784 0.7258 0.043 Uiso 1 1 calc R U . . .
C7A C 1.022(3) -0.8337(15) 0.8481(8) 0.038(10) Uiso 0.5 1 d D . P A 2
C10A C 1.103(4) -1.047(4) 0.8981(9) 0.08(2) Uiso 0.5 1 d D . P A 2
H10A H 1.1313 -1.1195 0.9149 0.101 Uiso 0.5 1 calc R U P A 2
C11A C 1.057(4) -0.958(3) 0.9200(18) 0.068(16) Uiso 0.5 1 d D . P A 2
H11A H 1.0526 -0.9695 0.9520 0.082 Uiso 0.5 1 calc R U P A 2
C12A C 1.018(4) -0.853(4) 0.8949(8) 0.063(14) Uiso 0.5 1 d D . P A 2
H12A H 0.9877 -0.7926 0.9100 0.076 Uiso 0.5 1 calc R U P A 2
C49A C 1.200(3) -0.429(3) 0.8164(7) 0.065(18) Uiso 0.5 1 d D . P B 2
C52A C 1.254(3) -0.315(3) 0.8574(7) 0.064(16) Uiso 0.5 1 d D . P B 2
H52A H 1.2710 -0.2773 0.8710 0.077 Uiso 0.5 1 calc R U P B 2
C53A C 1.177(3) -0.360(3) 0.8810(17) 0.059(13) Uiso 0.5 1 d D . P B 2
H53A H 1.1396 -0.3514 0.9126 0.071 Uiso 0.5 1 calc R U P B 2
C54A C 1.149(3) -0.417(3) 0.8628(8) 0.063(14) Uiso 0.5 1 d D . P B 2
H54A H 1.0957 -0.4461 0.8816 0.076 Uiso 0.5 1 calc R U P B 2
O3 O 1.385(3) -0.934(3) 0.5665(15) 0.074(9) Uani 0.5 1 d D . P C 1
O2 O 1.572(3) -0.887(3) 0.5126(14) 0.083(11) Uani 0.5 1 d D . P C 1
O5 O 0.968(2) -0.1045(19) 0.4907(9) 0.096(7) Uani 1 1 d D U . . .
O6 O 0.833(2) 0.1278(19) 0.4888(9) 0.086(6) Uani 1 1 d D U . . .
C87 C 1.117(4) -0.201(3) 0.5283(14) 0.115(12) Uiso 1 1 d D U . . .
H87A H 1.0597 -0.1823 0.5578 0.137 Uiso 1 1 calc R U . . .
H87B H 1.1747 -0.2754 0.5355 0.137 Uiso 1 1 calc R U . . .
C88 C 1.063(3) -0.202(3) 0.4939(15) 0.108(9) Uiso 1 1 d D U . . .
H88A H 1.1161 -0.2108 0.4627 0.130 Uiso 1 1 calc R U . . .
H88B H 1.0412 -0.2646 0.5056 0.130 Uiso 1 1 calc R U . . .
C89 C 0.968(3) -0.024(3) 0.4509(11) 0.083(8) Uiso 1 1 d D U . . .
H89A H 0.9891 -0.0552 0.4231 0.100 Uiso 1 1 calc R U . . .
H89B H 1.0236 0.0032 0.4467 0.100 Uiso 1 1 calc R U . . .
C90 C 0.850(3) 0.073(3) 0.4555(12) 0.097(8) Uiso 1 1 d D U . . .
H90A H 0.8449 0.1233 0.4251 0.116 Uiso 1 1 calc R U . . .
H90B H 0.7918 0.0452 0.4653 0.116 Uiso 1 1 calc R U . . .
O1 O 1.491(3) -0.852(3) 0.4369(18) 0.089(11) Uani 0.5 1 d D . P C 1
O1A O 1.566(3) -0.856(3) 0.4602(15) 0.089(11) Uani 0.5 1 d D . P C 2
O2A O 1.483(2) -0.911(3) 0.5524(18) 0.083(11) Uani 0.5 1 d D . P C 2
O3A O 1.298(4) -0.923(3) 0.5474(14) 0.074(9) Uani 0.5 1 d D . P C 2
O4A O 1.377(2) -0.850(3) 0.445(2) 0.113(18) Uani 0.5 1 d D . P C 2
C79A C 1.548(7) -0.790(5) 0.4911(16) 0.092(6) Uiso 0.5 1 d D U P C 2
H79A H 1.6090 -0.7665 0.4802 0.110 Uiso 0.5 1 calc R U P C 2
H79B H 1.4772 -0.7235 0.4901 0.110 Uiso 0.5 1 calc R U P C 2
C80A C 1.542(4) -0.843(5) 0.5336(18) 0.092(6) Uiso 0.5 1 d D U P C 2
H80A H 1.5079 -0.7881 0.5542 0.110 Uiso 0.5 1 calc R U P C 2
H80B H 1.6195 -0.8888 0.5362 0.110 Uiso 0.5 1 calc R U P C 2
C81A C 1.368(3) -0.850(5) 0.574(3) 0.092(6) Uiso 0.5 1 d D U P C 2
H81A H 1.3660 -0.8337 0.6031 0.110 Uiso 0.5 1 calc R U P C 2
H81B H 1.3423 -0.7785 0.5533 0.110 Uiso 0.5 1 calc R U P C 2
C82A C 1.292(4) -0.886(5) 0.5862(16) 0.092(6) Uiso 0.5 1 d D U P C 2
H82A H 1.2176 -0.8278 0.5960 0.110 Uiso 0.5 1 calc R U P C 2
H82B H 1.3045 -0.9477 0.6129 0.110 Uiso 0.5 1 calc R U P C 2
C83A C 1.232(6) -0.833(5) 0.5182(16) 0.092(6) Uiso 0.5 1 d D U P C 2
H83A H 1.1553 -0.8292 0.5298 0.110 Uiso 0.5 1 calc R U P C 2
H83B H 1.2273 -0.7648 0.5221 0.110 Uiso 0.5 1 calc R U P C 2
C84A C 1.266(4) -0.836(5) 0.4740(16) 0.092(6) Uiso 0.5 1 d D U P C 2
H84A H 1.2148 -0.7674 0.4590 0.110 Uiso 0.5 1 calc R U P C 2
H84B H 1.2542 -0.8958 0.4706 0.110 Uiso 0.5 1 calc R U P C 2
C85A C 1.395(4) -0.756(4) 0.441(3) 0.092(6) Uiso 0.5 1 d D U P C 2
H85A H 1.3584 -0.6940 0.4188 0.110 Uiso 0.5 1 calc R U P C 2
H85B H 1.3676 -0.7331 0.4718 0.110 Uiso 0.5 1 calc R U P C 2
C86A C 1.503(4) -0.791(5) 0.4262(17) 0.092(6) Uiso 0.5 1 d D U P C 2
H86A H 1.5209 -0.7270 0.4109 0.110 Uiso 0.5 1 calc R U P C 2
H86B H 1.5289 -0.8349 0.4020 0.110 Uiso 0.5 1 calc R U P C 2
Li1 Li 1.5000 -1.0000 0.5000 0.08(2) Uani 1 2 d S . P . .
O4 O 1.313(3) -0.901(3) 0.4965(16) 0.113(18) Uani 0.5 1 d D . P C 1
C85 C 1.337(6) -0.840(5) 0.4504(17) 0.092(6) Uiso 0.5 1 d D U P C 1
H85C H 1.3777 -0.8975 0.4307 0.110 Uiso 0.5 1 calc R U P C 1
H85D H 1.2629 -0.7982 0.4441 0.110 Uiso 0.5 1 calc R U P C 1
C83 C 1.273(4) -0.910(5) 0.570(2) 0.092(6) Uiso 0.5 1 d D U P C 1
H83C H 1.2679 -0.9797 0.5735 0.110 Uiso 0.5 1 calc R U P C 1
H83D H 1.2229 -0.8787 0.5984 0.110 Uiso 0.5 1 calc R U P C 1
C79 C 1.567(4) -0.815(5) 0.4386(19) 0.092(6) Uiso 0.5 1 d D U P C 1
H79C H 1.6431 -0.8722 0.4308 0.110 Uiso 0.5 1 calc R U P C 1
H79D H 1.5632 -0.7496 0.4138 0.110 Uiso 0.5 1 calc R U P C 1
C81 C 1.515(4) -0.878(6) 0.5607(15) 0.092(6) Uiso 0.5 1 d D U P C 1
H81C H 1.5489 -0.9496 0.5802 0.110 Uiso 0.5 1 calc R U P C 1
H81D H 1.5256 -0.8235 0.5687 0.110 Uiso 0.5 1 calc R U P C 1
C7 C 0.992(2) -0.8365(14) 0.8496(7) 0.042(11) Uiso 0.5 1 d DG . P A 1
C12 C 0.950(3) -0.856(2) 0.8978(7) 0.069(16) Uiso 0.5 1 d G . P A 1
H12 H 0.8969 -0.7964 0.9137 0.083 Uiso 0.5 1 calc R U P A 1
C11 C 0.987(4) -0.962(3) 0.9229(6) 0.14(4) Uiso 0.5 1 d G . P A 1
H11 H 0.9589 -0.9747 0.9558 0.164 Uiso 0.5 1 calc R U P A 1
C10 C 1.065(3) -1.0482(18) 0.8997(8) 0.11(3) Uiso 0.5 1 d G . P A 1
H10 H 1.0906 -1.1206 0.9168 0.137 Uiso 0.5 1 calc R U P A 1
C9 C 1.107(2) -1.0290(14) 0.8515(8) 0.070(8) Uiso 1 1 d DG . . . .
H9 H 1.1349 -1.0893 0.8366 0.083 Uiso 0.5 1 calc R U P A 2
C8 C 1.070(2) -0.9232(16) 0.8264(5) 0.068(8) Uiso 1 1 d DG . . . .
H8 H 1.0779 -0.9119 0.7940 0.082 Uiso 0.5 1 calc R U P A 2
C80 C 1.550(8) -0.789(5) 0.4776(15) 0.092(6) Uiso 0.5 1 d D U P C 1
H80C H 1.4718 -0.7360 0.4875 0.110 Uiso 0.5 1 calc R U P C 1
H80D H 1.5997 -0.7557 0.4735 0.110 Uiso 0.5 1 calc R U P C 1
C82 C 1.408(4) -0.851(4) 0.571(3) 0.092(6) Uiso 0.5 1 d D U P C 1
H82C H 1.3741 -0.7823 0.5506 0.110 Uiso 0.5 1 calc R U P C 1
H82D H 1.3743 -0.8384 0.6038 0.110 Uiso 0.5 1 calc R U P C 1
C84 C 1.237(6) -0.843(5) 0.5343(15) 0.092(6) Uiso 0.5 1 d D U P C 1
H84C H 1.2403 -0.7729 0.5296 0.110 Uiso 0.5 1 calc R U P C 1
H84D H 1.1596 -0.8300 0.5380 0.110 Uiso 0.5 1 calc R U P C 1
C49 C 1.227(2) -0.4557(19) 0.8177(6) 0.019(7) Uiso 0.5 1 d DG . P B 1
C50 C 1.2774(16) -0.3851(15) 0.7904(4) 0.051(6) Uiso 1 1 d DG . . . .
H50 H 1.3124 -0.3914 0.7585 0.061 Uiso 0.5 1 calc R U P B 2
C51 C 1.3030(17) -0.3320(15) 0.8115(6) 0.048(5) Uiso 1 1 d DG . . . .
H51 H 1.3582 -0.3053 0.7932 0.058 Uiso 0.5 1 calc R U P B 2
C52 C 1.279(3) -0.350(2) 0.8598(6) 0.054(14) Uiso 0.5 1 d G . P B 1
H52 H 1.2961 -0.3132 0.8742 0.065 Uiso 0.5 1 calc R U P B 1
C53 C 1.228(3) -0.420(3) 0.8871(4) 0.077(18) Uiso 0.5 1 d G . P B 1
H53 H 1.2116 -0.4320 0.9202 0.093 Uiso 0.5 1 calc R U P B 1
C54 C 1.203(3) -0.473(3) 0.8660(6) 0.051(12) Uiso 0.5 1 d G . P B 1
H54 H 1.1684 -0.5214 0.8847 0.061 Uiso 0.5 1 calc R U P B 1
C86 C 1.385(4) -0.774(4) 0.429(3) 0.092(6) Uiso 0.5 1 d D U P C 1
H86C H 1.3518 -0.7101 0.4445 0.110 Uiso 0.5 1 calc R U P C 1
H86D H 1.3868 -0.7495 0.3956 0.110 Uiso 0.5 1 calc R U P C 1


_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
Sn1 Sn7 2.838(2) . ?
Sn1 Sn2 2.852(2) . ?
Sn1 Sn6 2.861(2) . ?
Sn2 C7A 2.179(18) . ?
Sn2 C7 2.181(18) . ?
Sn2 C1 2.222(13) . ?
Sn2 Sn3 2.811(2) . ?
Sn3 C13 2.177(10) . ?
Sn3 C19 2.196(9) . ?
Sn3 Sn4 2.788(2) . ?
Sn4 C25 2.156(16) . ?
Sn4 Sn5 2.7784(19) . ?
Sn4 Sn8 2.787(2) . ?
Sn5 C31 2.14(2) . ?
Sn5 C37 2.194(10) . ?
Sn5 Sn6 2.826(2) . ?
Sn6 C49 2.187(14) . ?
Sn6 C49A 2.188(15) . ?
Sn6 C43 2.213(15) . ?
Sn7 C55 2.204(12) . ?
Sn7 C61 2.211(15) . ?
Sn7 Sn8 2.829(2) . ?
Sn8 C73 2.18(2) . ?
Sn8 C67 2.215(12) . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 C5 1.3900 . ?
C6 H6 0.9500 . ?
C5 C4 1.3900 . ?
C5 H5 0.9500 . ?
C4 C3 1.3900 . ?
C4 H4 0.9500 . ?
C3 C2 1.3900 . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.43(3) . ?
C31 C36 1.44(3) . ?
C32 C33 1.41(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.41(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.31(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.40(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.3900 . ?
C43 C44 1.3900 . ?
C48 C47 1.3900 . ?
C48 H48 0.9500 . ?
C47 C46 1.3900 . ?
C47 H47 0.9500 . ?
C46 C45 1.3900 . ?
C46 H46 0.9500 . ?
C45 C44 1.3900 . ?
C45 H45 0.9500 . ?
C44 H44 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.36(3) . ?
C73 C78 1.41(3) . ?
C74 C75 1.44(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.34(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.35(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.37(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C7A C8 1.388(5) . ?
C7A C12A 1.388(5) . ?
C10A C11A 1.389(5) . ?
C10A C9 1.388(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.388(5) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C49A C50 1.389(5) . ?
C49A C54A 1.389(5) . ?
C52A C51 1.389(5) . ?
C52A C53A 1.389(5) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.389(5) . ?
C53A H53A 0.9500 . ?
C54A H54A 0.9500 . ?
O3 C82 1.43(3) . ?
O3 C83 1.44(3) . ?
O3 Li1 2.27(4) . ?
O2 C80 1.43(3) . ?
O2 C81 1.44(3) . ?
O2 Li1 2.48(4) . ?
O5 C88 1.39(2) . ?
O5 C89 1.39(2) . ?
O6 C90 1.39(2) . ?
O6 C87 1.39(2) 2_756 ?
C87 O6 1.39(2) 2_756 ?
C87 C88 1.57(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.57(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O1 C86 1.44(3) . ?
O1 C79 1.44(3) . ?
O1 Li1 2.36(4) . ?
O1A C86A 1.44(3) . ?
O1A C79A 1.44(3) . ?
O1A Li1 2.44(5) . ?
O2A C80A 1.44(3) . ?
O2A C81A 1.44(3) . ?
O2A Li1 2.27(4) . ?
O3A C83A 1.44(3) . ?
O3A C82A 1.44(3) . ?
O3A Li1 2.54(5) . ?
O4A C85A 1.44(3) . ?
O4A C84A 1.44(3) . ?
O4A Li1 2.60(6) . ?
C79A C80A 1.30(3) . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C81A C82A 1.30(3) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C83A C84A 1.30(3) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C85A C86A 1.30(3) . ?
C85A H85A 0.9900 . ?
C85A H85B 0.9900 . ?
C86A H86A 0.9900 . ?
C86A H86B 0.9900 . ?
Li1 O2A 2.27(4) 2_836 ?
Li1 O3 2.27(4) 2_836 ?
Li1 O4 2.35(4) 2_836 ?
Li1 O4 2.35(4) . ?
Li1 O1 2.36(4) 2_836 ?
Li1 O1A 2.44(5) 2_836 ?
Li1 O2 2.48(4) 2_836 ?
O4 C85 1.43(3) . ?
O4 C84 1.43(3) . ?
C85 C86 1.30(3) . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C83 C84 1.30(3) . ?
C83 H83C 0.9900 . ?
C83 H83D 0.9900 . ?
C79 C80 1.30(3) . ?
C79 H79C 0.9900 . ?
C79 H79D 0.9900 . ?
C81 C82 1.30(3) . ?
C81 H81C 0.9900 . ?
C81 H81D 0.9900 . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 C11 1.3900 . ?
C12 H12 0.9500 . ?
C11 C10 1.3900 . ?
C11 H11 0.9500 . ?
C10 C9 1.3900 . ?
C10 H10 0.9500 . ?
C9 C8 1.3900 . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C80 H80C 0.9900 . ?
C80 H80D 0.9900 . ?
C82 H82C 0.9900 . ?
C82 H82D 0.9900 . ?
C84 H84C 0.9900 . ?
C84 H84D 0.9900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C86 H86C 0.9900 . ?
C86 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
Sn7 Sn1 Sn2 95.47(7) . . ?
Sn7 Sn1 Sn6 95.30(7) . . ?
Sn2 Sn1 Sn6 96.92(7) . . ?
C7A Sn2 C1 106.1(11) . . ?
C7 Sn2 C1 94.8(10) . . ?
C7A Sn2 Sn3 107.9(6) . . ?
C7 Sn2 Sn3 110.2(5) . . ?
C1 Sn2 Sn3 105.7(5) . . ?
C7A Sn2 Sn1 106.7(7) . . ?
C7 Sn2 Sn1 113.8(8) . . ?
C1 Sn2 Sn1 112.3(4) . . ?
Sn3 Sn2 Sn1 117.45(7) . . ?
C13 Sn3 C19 102.7(5) . . ?
C13 Sn3 Sn4 109.9(3) . . ?
C19 Sn3 Sn4 109.3(4) . . ?
C13 Sn3 Sn2 111.6(4) . . ?
C19 Sn3 Sn2 112.7(3) . . ?
Sn4 Sn3 Sn2 110.45(6) . . ?
C25 Sn4 Sn5 113.2(6) . . ?
C25 Sn4 Sn8 117.5(6) . . ?
Sn5 Sn4 Sn8 106.47(6) . . ?
C25 Sn4 Sn3 106.8(6) . . ?
Sn5 Sn4 Sn3 106.93(7) . . ?
Sn8 Sn4 Sn3 105.22(7) . . ?
C31 Sn5 C37 101.2(7) . . ?
C31 Sn5 Sn4 112.5(6) . . ?
C37 Sn5 Sn4 109.8(4) . . ?
C31 Sn5 Sn6 116.4(6) . . ?
C37 Sn5 Sn6 111.5(4) . . ?
Sn4 Sn5 Sn6 105.42(7) . . ?
C49 Sn6 C43 96.8(9) . . ?
C49A Sn6 C43 107.0(11) . . ?
C49 Sn6 Sn5 108.4(4) . . ?
C49A Sn6 Sn5 105.3(7) . . ?
C43 Sn6 Sn5 107.9(5) . . ?
C49 Sn6 Sn1 109.9(6) . . ?
C49A Sn6 Sn1 104.8(5) . . ?
C43 Sn6 Sn1 108.6(5) . . ?
Sn5 Sn6 Sn1 122.24(7) . . ?
C55 Sn7 C61 101.7(7) . . ?
C55 Sn7 Sn8 107.8(5) . . ?
C61 Sn7 Sn8 104.0(5) . . ?
C55 Sn7 Sn1 108.5(4) . . ?
C61 Sn7 Sn1 111.1(5) . . ?
Sn8 Sn7 Sn1 121.89(7) . . ?
C73 Sn8 C67 100.3(7) . . ?
C73 Sn8 Sn4 115.1(6) . . ?
C67 Sn8 Sn4 107.7(4) . . ?
C73 Sn8 Sn7 110.2(6) . . ?
C67 Sn8 Sn7 117.2(5) . . ?
Sn4 Sn8 Sn7 106.59(7) . . ?
C6 C1 C2 120.0 . . ?
C6 C1 Sn2 117.6(9) . . ?
C2 C1 Sn2 122.4(9) . . ?
C1 C6 C5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 Sn3 120.5(7) . . ?
C18 C13 Sn3 119.3(7) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 Sn3 120.1(6) . . ?
C24 C19 Sn3 119.9(6) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 Sn4 119.3(11) . . ?
C30 C25 Sn4 120.7(11) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 119(2) . . ?
C32 C31 Sn5 119.3(18) . . ?
C36 C31 Sn5 121.9(17) . . ?
C33 C32 C31 120(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 119(3) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 122(3) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 123(3) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C31 118(2) . . ?
C35 C36 H36 121.1 . . ?
C31 C36 H36 121.1 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 Sn5 119.7(7) . . ?
C42 C37 Sn5 120.2(7) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C48 C43 C44 120.0 . . ?
C48 C43 Sn6 118.8(10) . . ?
C44 C43 Sn6 121.2(10) . . ?
C43 C48 C47 120.0 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 Sn7 118.0(8) . . ?
C60 C55 Sn7 121.9(8) . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 Sn7 119.6(10) . . ?
C66 C61 Sn7 120.4(10) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 Sn8 120.7(8) . . ?
C72 C67 Sn8 119.2(8) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
C74 C73 C78 120(2) . . ?
C74 C73 Sn8 120.0(17) . . ?
C78 C73 Sn8 120.4(15) . . ?
C73 C74 C75 118(3) . . ?
C73 C74 H74 121.0 . . ?
C75 C74 H74 121.0 . . ?
C76 C75 C74 121(3) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 121(3) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C76 C77 C78 121(2) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C77 C78 C73 120(2) . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
C8 C7A C12A 118(2) . . ?
C8 C7A Sn2 119.4(11) . . ?
C12A C7A Sn2 122(2) . . ?
C11A C10A C9 119(4) . . ?
C11A C10A H10A 120.4 . . ?
C9 C10A H10A 120.4 . . ?
C12A C11A C10A 120(5) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C7A C12A C11A 121(4) . . ?
C7A C12A H12A 119.3 . . ?
C11A C12A H12A 119.3 . . ?
C50 C49A C54A 119(2) . . ?
C50 C49A Sn6 122.8(10) . . ?
C54A C49A Sn6 118(2) . . ?
C51 C52A C53A 113(4) . . ?
C51 C52A H52A 123.7 . . ?
C53A C52A H52A 123.7 . . ?
C54A C53A C52A 126(4) . . ?
C54A C53A H53A 116.9 . . ?
C52A C53A H53A 116.9 . . ?
C53A C54A C49A 118(4) . . ?
C53A C54A H54A 120.9 . . ?
C49A C54A H54A 120.9 . . ?
C82 O3 C83 119(3) . . ?
C82 O3 Li1 110(4) . . ?
C83 O3 Li1 110(3) . . ?
C80 O2 C81 119(3) . . ?
C80 O2 Li1 107(4) . . ?
C81 O2 Li1 101(3) . . ?
C88 O5 C89 121(3) . . ?
C90 O6 C87 114(3) . 2_756 ?
O6 C87 C88 114(3) 2_756 . ?
O6 C87 H87A 108.7 2_756 . ?
C88 C87 H87A 108.7 . . ?
O6 C87 H87B 108.7 2_756 . ?
C88 C87 H87B 108.7 . . ?
H87A C87 H87B 107.6 . . ?
O5 C88 C87 109(3) . . ?
O5 C88 H88A 109.9 . . ?
C87 C88 H88A 109.9 . . ?
O5 C88 H88B 109.9 . . ?
C87 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
O5 C89 C90 110(3) . . ?
O5 C89 H89A 109.6 . . ?
C90 C89 H89A 109.6 . . ?
O5 C89 H89B 109.6 . . ?
C90 C89 H89B 109.6 . . ?
H89A C89 H89B 108.1 . . ?
O6 C90 C89 107(3) . . ?
O6 C90 H90A 110.2 . . ?
C89 C90 H90A 110.2 . . ?
O6 C90 H90B 110.2 . . ?
C89 C90 H90B 110.2 . . ?
H90A C90 H90B 108.5 . . ?
C86 O1 C79 119(3) . . ?
C86 O1 Li1 119(4) . . ?
C79 O1 Li1 104(3) . . ?
C86A O1A C79A 110(3) . . ?
C86A O1A Li1 104(4) . . ?
C79A O1A Li1 113(4) . . ?
C80A O2A C81A 110(3) . . ?
C80A O2A Li1 114(4) . . ?
C81A O2A Li1 112(4) . . ?
C83A O3A C82A 110(3) . . ?
C83A O3A Li1 109(4) . . ?
C82A O3A Li1 108(3) . . ?
C85A O4A C84A 110(3) . . ?
C85A O4A Li1 103(4) . . ?
C84A O4A Li1 102(4) . . ?
C80A C79A O1A 111(5) . . ?
C80A C79A H79A 109.3 . . ?
O1A C79A H79A 109.3 . . ?
C80A C79A H79B 109.3 . . ?
O1A C79A H79B 109.3 . . ?
H79A C79A H79B 108.0 . . ?
C79A C80A O2A 119(6) . . ?
C79A C80A H80A 107.5 . . ?
O2A C80A H80A 107.5 . . ?
C79A C80A H80B 107.5 . . ?
O2A C80A H80B 107.5 . . ?
H80A C80A H80B 107.0 . . ?
C82A C81A O2A 122(5) . . ?
C82A C81A H81A 106.8 . . ?
O2A C81A H81A 106.8 . . ?
C82A C81A H81B 106.8 . . ?
O2A C81A H81B 106.8 . . ?
H81A C81A H81B 106.7 . . ?
C81A C82A O3A 110(5) . . ?
C81A C82A H82A 109.6 . . ?
O3A C82A H82A 109.6 . . ?
C81A C82A H82B 109.6 . . ?
O3A C82A H82B 109.6 . . ?
H82A C82A H82B 108.1 . . ?
C84A C83A O3A 117(5) . . ?
C84A C83A H83A 108.1 . . ?
O3A C83A H83A 108.1 . . ?
C84A C83A H83B 108.1 . . ?
O3A C83A H83B 108.1 . . ?
H83A C83A H83B 107.3 . . ?
C83A C84A O4A 124(6) . . ?
C83A C84A H84A 106.2 . . ?
O4A C84A H84A 106.2 . . ?
C83A C84A H84B 106.2 . . ?
O4A C84A H84B 106.2 . . ?
H84A C84A H84B 106.4 . . ?
C86A C85A O4A 103(4) . . ?
C86A C85A H85A 111.2 . . ?
O4A C85A H85A 111.2 . . ?
C86A C85A H85B 111.2 . . ?
O4A C85A H85B 111.2 . . ?
H85A C85A H85B 109.1 . . ?
C85A C86A O1A 117(5) . . ?
C85A C86A H86A 108.0 . . ?
O1A C86A H86A 108.0 . . ?
C85A C86A H86B 108.0 . . ?
O1A C86A H86B 108.0 . . ?
H86A C86A H86B 107.3 . . ?
O2A Li1 O2A 180.0(14) 2_836 . ?
O3 Li1 O3 180.0(19) . 2_836 ?
O3 Li1 O4 112.1(14) . 2_836 ?
O3 Li1 O4 67.9(14) 2_836 2_836 ?
O3 Li1 O4 67.9(14) . . ?
O3 Li1 O4 112.1(14) 2_836 . ?
O4 Li1 O4 180.0 2_836 . ?
O3 Li1 O1 71.0(15) . 2_836 ?
O3 Li1 O1 109.0(15) 2_836 2_836 ?
O4 Li1 O1 72.2(13) 2_836 2_836 ?
O4 Li1 O1 107.8(13) . 2_836 ?
O3 Li1 O1 109.0(15) . . ?
O3 Li1 O1 71.0(15) 2_836 . ?
O4 Li1 O1 107.8(13) 2_836 . ?
O4 Li1 O1 72.2(13) . . ?
O1 Li1 O1 180.0 2_836 . ?
O2A Li1 O1A 69.7(15) 2_836 2_836 ?
O2A Li1 O1A 110.3(15) . 2_836 ?
O2A Li1 O1A 110.3(15) 2_836 . ?
O2A Li1 O1A 69.7(15) . . ?
O1A Li1 O1A 180.0 2_836 . ?
O3 Li1 O2 73.0(12) . . ?
O3 Li1 O2 107.0(12) 2_836 . ?
O4 Li1 O2 67.9(12) 2_836 . ?
O4 Li1 O2 112.1(12) . . ?
O1 Li1 O2 108.7(14) 2_836 . ?
O1 Li1 O2 71.3(14) . . ?
O3 Li1 O2 107.0(12) . 2_836 ?
O3 Li1 O2 73.0(12) 2_836 2_836 ?
O4 Li1 O2 112.1(12) 2_836 2_836 ?
O4 Li1 O2 67.9(12) . 2_836 ?
O1 Li1 O2 71.3(14) 2_836 2_836 ?
O1 Li1 O2 108.7(14) . 2_836 ?
O2 Li1 O2 180.0 . 2_836 ?
C85 O4 C84 119(3) . . ?
C85 O4 Li1 96(4) . . ?
C84 O4 Li1 116(4) . . ?
C86 C85 O4 137(6) . . ?
C86 C85 H85C 102.9 . . ?
O4 C85 H85C 102.9 . . ?
C86 C85 H85D 102.9 . . ?
O4 C85 H85D 102.9 . . ?
H85C C85 H85D 105.0 . . ?
C84 C83 O3 114(6) . . ?
C84 C83 H83C 108.8 . . ?
O3 C83 H83C 108.8 . . ?
C84 C83 H83D 108.8 . . ?
O3 C83 H83D 108.8 . . ?
H83C C83 H83D 107.7 . . ?
C80 C79 O1 117(6) . . ?
C80 C79 H79C 108.0 . . ?
O1 C79 H79C 108.0 . . ?
C80 C79 H79D 108.0 . . ?
O1 C79 H79D 108.0 . . ?
H79C C79 H79D 107.3 . . ?
C82 C81 O2 115(6) . . ?
C82 C81 H81C 108.6 . . ?
O2 C81 H81C 108.6 . . ?
C82 C81 H81D 108.6 . . ?
O2 C81 H81D 108.6 . . ?
H81C C81 H81D 107.6 . . ?
C12 C7 C8 120.0 . . ?
C12 C7 Sn2 120.6(11) . . ?
C8 C7 Sn2 119.2(11) . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10A C9 C8 120(3) . . ?
C8 C9 C10 120.0 . . ?
C10A C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C7A C8 C9 120.9(7) . . ?
C9 C8 C7 120.0 . . ?
C7A C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C79 C80 O2 109(5) . . ?
C79 C80 H80C 109.8 . . ?
O2 C80 H80C 109.8 . . ?
C79 C80 H80D 109.8 . . ?
O2 C80 H80D 109.8 . . ?
H80C C80 H80D 108.3 . . ?
C81 C82 O3 112(5) . . ?
C81 C82 H82C 109.1 . . ?
O3 C82 H82C 109.1 . . ?
C81 C82 H82D 109.1 . . ?
O3 C82 H82D 109.1 . . ?
H82C C82 H82D 107.9 . . ?
C83 C84 O4 103(5) . . ?
C83 C84 H84C 111.3 . . ?
O4 C84 H84C 111.3 . . ?
C83 C84 H84D 111.3 . . ?
O4 C84 H84D 111.3 . . ?
H84C C84 H84D 109.2 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 Sn6 122.8(9) . . ?
C54 C49 Sn6 116.7(9) . . ?
C49A C50 C51 119.5(6) . . ?
C51 C50 C49 120.0 . . ?
C49A C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52A C51 C50 125(2) . . ?
C50 C51 C52 120.0 . . ?
C52A C51 H51 117.6 . . ?
C50 C51 H51 117.6 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C85 C86 O1 95(5) . . ?
C85 C86 H86C 112.8 . . ?
O1 C86 H86C 112.8 . . ?
C85 C86 H86D 112.8 . . ?
O1 C86 H86D 112.8 . . ?
H86C C86 H86D 110.3 . . ?

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
C2 C1 C6 C5 0.0 . . . . ?
Sn2 C1 C6 C5 179.1(12) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
Sn2 C1 C2 C3 -179.0(12) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
Sn3 C13 C14 C15 -175.9(10) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
Sn3 C13 C18 C17 176.0(9) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
Sn3 C19 C20 C21 177.0(10) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
Sn3 C19 C24 C23 -177.0(10) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
Sn4 C25 C26 C27 -177.3(16) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
Sn4 C25 C30 C29 177.3(16) . . . . ?
C36 C31 C32 C33 1(4) . . . . ?
Sn5 C31 C32 C33 -180(2) . . . . ?
C31 C32 C33 C34 -1(4) . . . . ?
C32 C33 C34 C35 -3(5) . . . . ?
C33 C34 C35 C36 7(4) . . . . ?
C34 C35 C36 C31 -7(4) . . . . ?
C32 C31 C36 C35 3(4) . . . . ?
Sn5 C31 C36 C35 -176.8(18) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
Sn5 C37 C38 C39 -176.1(10) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
Sn5 C37 C42 C41 176.1(10) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
Sn6 C43 C48 C47 -178.2(14) . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
Sn6 C43 C44 C45 178.1(14) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
Sn7 C55 C56 C57 -179.0(12) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
Sn7 C55 C60 C59 178.9(12) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
Sn7 C61 C62 C63 -178.5(14) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
Sn7 C61 C66 C65 178.5(14) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
Sn8 C67 C68 C69 -177.9(12) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
Sn8 C67 C72 C71 177.9(11) . . . . ?
C78 C73 C74 C75 0(4) . . . . ?
Sn8 C73 C74 C75 180(2) . . . . ?
C73 C74 C75 C76 -1(4) . . . . ?
C74 C75 C76 C77 1(4) . . . . ?
C75 C76 C77 C78 -1(4) . . . . ?
C76 C77 C78 C73 0(4) . . . . ?
C74 C73 C78 C77 1(3) . . . . ?
Sn8 C73 C78 C77 -179.0(17) . . . . ?
C9 C10A C11A C12A -1.2(19) . . . . ?
C8 C7A C12A C11A -2(3) . . . . ?
Sn2 C7A C12A C11A 173(3) . . . . ?
C10A C11A C12A C7A 1(3) . . . . ?
C51 C52A C53A C54A 0(2) . . . . ?
C52A C53A C54A C49A -1(3) . . . . ?
C50 C49A C54A C53A 0(3) . . . . ?
Sn6 C49A C54A C53A 177(3) . . . . ?
C89 O5 C88 C87 107(4) . . . . ?
O6 C87 C88 O5 -70(5) 2_756 . . . ?
C88 O5 C89 C90 176(3) . . . . ?
C87 O6 C90 C89 81(4) 2_756 . . . ?
O5 C89 C90 O6 71(4) . . . . ?
C86A O1A C79A C80A 142(5) . . . . ?
Li1 O1A C79A C80A 26(7) . . . . ?
O1A C79A C80A O2A -41(8) . . . . ?
C81A O2A C80A C79A -90(7) . . . . ?
Li1 O2A C80A C79A 36(6) . . . . ?
C80A O2A C81A C82A 167(7) . . . . ?
Li1 O2A C81A C82A 39(9) . . . . ?
O2A C81A C82A O3A -50(9) . . . . ?
C83A O3A C82A C81A -87(7) . . . . ?
Li1 O3A C82A C81A 33(5) . . . . ?
C82A O3A C83A C84A 148(6) . . . . ?
Li1 O3A C83A C84A 29(7) . . . . ?
O3A C83A C84A O4A -53(9) . . . . ?
C85A O4A C84A C83A -67(9) . . . . ?
Li1 O4A C84A C83A 42(6) . . . . ?
C84A O4A C85A C86A 164(6) . . . . ?
Li1 O4A C85A C86A 56(6) . . . . ?
O4A C85A C86A O1A -80(7) . . . . ?
C79A O1A C86A C85A -69(8) . . . . ?
Li1 O1A C86A C85A 52(6) . . . . ?
C84 O4 C85 C86 66(11) . . . . ?
Li1 O4 C85 C86 -58(8) . . . . ?
C82 O3 C83 C84 72(8) . . . . ?
Li1 O3 C83 C84 -56(6) . . . . ?
C86 O1 C79 C80 81(8) . . . . ?
Li1 O1 C79 C80 -55(5) . . . . ?
C80 O2 C81 C82 69(8) . . . . ?
Li1 O2 C81 C82 -48(6) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
Sn2 C7 C12 C11 -176(2) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11A C10A C9 C8 3(3) . . . . ?
C11A C10A C9 C10 -93(7) . . . . ?
C11 C10 C9 C10A 97(7) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C12A C7A C8 C9 4(3) . . . . ?
Sn2 C7A C8 C9 -171(2) . . . . ?
C12A C7A C8 C7 96(3) . . . . ?
Sn2 C7A C8 C7 -78.5(14) . . . . ?
C10A C9 C8 C7A -4(3) . . . . ?
C10 C9 C8 C7A 21(2) . . . . ?
C10A C9 C8 C7 -25(2) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C12 C7 C8 C7A -98(2) . . . . ?
Sn2 C7 C8 C7A 77.8(14) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
Sn2 C7 C8 C9 176(2) . . . . ?
O1 C79 C80 O2 67(8) . . . . ?
C81 O2 C80 C79 -152(5) . . . . ?
Li1 O2 C80 C79 -39(7) . . . . ?
O2 C81 C82 O3 66(8) . . . . ?
C83 O3 C82 C81 -171(6) . . . . ?
Li1 O3 C82 C81 -43(7) . . . . ?
O3 C83 C84 O4 61(7) . . . . ?
C85 O4 C84 C83 -151(6) . . . . ?
Li1 O4 C84 C83 -38(7) . . . . ?
C54A C49A C50 C51 1(3) . . . . ?
Sn6 C49A C50 C51 -175.1(19) . . . . ?
C54A C49A C50 C49 98(3) . . . . ?
Sn6 C49A C50 C49 -78.5(15) . . . . ?
C54 C49 C50 C49A -93(2) . . . . ?
Sn6 C49 C50 C49A 78.4(15) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
Sn6 C49 C50 C51 171.2(18) . . . . ?
C53A C52A C51 C50 2(2) . . . . ?
C53A C52A C51 C52 -79(7) . . . . ?
C49A C50 C51 C52A -2(3) . . . . ?
C49 C50 C51 C52A -21(2) . . . . ?
C49A C50 C51 C52 18.7(19) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C52A C51 C52 C53 110(7) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
Sn6 C49 C54 C53 -171.7(17) . . . . ?
O4 C85 C86 O1 61(9) . . . . ?
C79 O1 C86 C85 -153(5) . . . . ?
Li1 O1 C86 C85 -24(6) . . . . ?

_refine_diff_density_max         8.437
_refine_diff_density_min         -4.225
_refine_diff_density_rms         0.486

_shelxl_version_number           2014-3


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 0.225 0.000 1019 580 ' '
2 0.389 0.667 0.256 7 3 ' '
3 0.611 0.333 0.744 7 3 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 0.710
-1 0 2 2.486
1 1 4 2.671
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
# Solvent Accessible Volume =      1032
# Electrons Found in S.A.V. =       585
# Note: Atoms in Void as Cxxx and Qxxx all others
;
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
