#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:10:29 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125627.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7125627
loop_
_publ_author_name
'Steller, Beate G.'
'Fischer, Roland C.'
'Flock, Michaela'
'Hill, Michael S.'
'Liptrot, David J.'
'McMullin, Claire L.'
'Rajabi, Nasir A.'
'Tiefling, Kathrin'
'Wilson, Andrew S. S.'
_publ_section_title
;
Reductive dehydrocoupling of diphenyltin dihydride with
LiAlH4: selective synthesis and structures of the first
bicyclo[2.2.1]heptastannane-1,4-diide and
bicyclo[2.2.2]octastannane-1,4-diide.
;
_journal_issue 3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first 336
_journal_page_last 339
_journal_paper_doi 10.1039/c9cc07976a
_journal_volume 56
_journal_year 2020
_chemical_formula_moiety 'C72 H60 Sn8, 2(C16 H32 Li O8)'
_chemical_formula_sum 'C112 H140 Li2 O18 Sn8'
_chemical_formula_weight 2737.63
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_audit_creation_date 2017-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-07-11 deposited with the CCDC. 2019-11-28 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 90.276(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 29.253(2)
_cell_length_b 14.3128(9)
_cell_length_c 26.5807(17)
_cell_measurement_reflns_used 9386
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 29.04
_cell_measurement_theta_min 2.63
_cell_volume 11129.0(13)
_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)'
_diffrn_ambient_temperature 100(2)
_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 '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_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
_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_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
_refine_diff_density_max 3.120
_refine_diff_density_min -1.291
_refine_diff_density_rms 0.178
_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_restrained_S_all 1.009
_refine_ls_R_factor_all 0.1064
_refine_ls_R_factor_gt 0.0576
_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/[\s^2^(Fo^2^)+(0.0529P)^2^+61.7884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1202
_refine_ls_wR_factor_ref 0.1386
_reflns_Friedel_coverage 0.000
_reflns_number_gt 15488
_reflns_number_total 24221
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL RF729 in P2(1)/c
REM - Formula takes account of 2 mols of THF per asymmetric unit.
CELL 0.71073 29.2527 14.3128 26.5807 90 90.276 90
ZERR 4 0.002 0.0009 0.0017 0 0.003 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Li O Sn
UNIT 448 560 8 72 32
SADI 0.005 C80A C79A C80 C79 C74 C73 C74A C73A C76A C75A C76 C75 C78A C77A =
C78 C77
SADI 0.005 O1 C80A O1 C73A O2 C74A O2 C75A O3 C76A O3 C77A O4 C78A O4 C79A =
O1 C80 O1 C73 O2 C74 O2 C75 O3 C76 O3 C77 O4 C78 O4 C79
SADI 0.005 O5 C81A O5 C81 O5 C88A O5 C88 O8 C87A O8 C87 O8 C86A O8 C86 O7 =
C84 O7 C84A O7 C85 O7 C85A O6 C82 O6 C82A O6 C83 O6 C83A
SADI 0.005 C84A C83A C84 C83 C86A C85A C86 C85 C88A C87A C88 C87 C82A C81A =
C82 C81
SIMU 0.02 0.01 2 C73 C74 C75 C76 C77 C78 C79 C80 C81 C82 C83 C84 C85 C86 C87 =
C88 C76A C75A C78A C77A C73A C79A C74A C80A C88A C87A C82A C81A C84A C83A =
C86A C85A
ISOR 0.01 0.01 C82A C82
L.S. 20
PLAN 8
TEMP -173.17
LIST 4
BOND $H
CONF
ABIN
fmap 2
acta
SHEL 999 0
OMIT -3 54
OMIT 1 0 2
OMIT -1 0 2
OMIT 2 1 1
OMIT 1 1 1
OMIT 0 1 1
OMIT -1 1 1
OMIT -2 1 1
OMIT 2 0 0
OMIT 28 6 19
OMIT -4 1 1
OMIT 3 0 0
OMIT 4 1 1
OMIT 2 1 3
OMIT 4 1 0
OMIT -2 1 2
OMIT -1 2 3
OMIT 5 0 2
REM
REM
REM
WGHT 0.052900 61.788403
FVAR 0.02658
SN1 5 0.341821 1.005517 0.082145 11.00000 0.02010 0.01964 =
0.01368 -0.00315 0.00283 -0.00313
SN2 5 0.285918 1.166235 0.094026 11.00000 0.02341 0.01568 =
0.01444 -0.00110 0.00309 -0.00384
SN3 5 0.317518 0.939176 0.179647 11.00000 0.01882 0.01743 =
0.01352 -0.00046 0.00112 -0.00110
SN4 5 0.269694 0.907229 0.033786 11.00000 0.02205 0.01891 =
0.01516 -0.00401 0.00007 -0.00075
SN5 5 0.200405 1.153031 0.143010 11.00000 0.02194 0.01834 =
0.01486 -0.00057 0.00197 -0.00082
SN6 5 0.226222 0.900973 0.204225 11.00000 0.01844 0.01915 =
0.01252 0.00159 -0.00011 -0.00228
SN7 5 0.177975 0.930030 0.059101 11.00000 0.02180 0.02352 =
0.01504 -0.00278 -0.00073 -0.00080
SN8 5 0.150742 0.985489 0.155686 11.00000 0.01731 0.02187 =
0.01587 -0.00033 0.00058 -0.00005
C1 1 0.281945 1.245909 0.023415 11.00000 0.03109 0.01565 =
0.01134 -0.00248 0.00236 -0.00966
C2 1 0.243466 1.294778 0.006975 11.00000 0.03736 0.02220 =
0.02520 -0.00542 0.00575 -0.00086
AFIX 43
H2 2 0.215883 1.290083 0.025524 11.00000 -1.20000
AFIX 0
C3 1 0.244512 1.349969 -0.035736 11.00000 0.04363 0.02487 =
0.02476 0.00361 -0.00699 0.00799
AFIX 43
H3 2 0.217727 1.382251 -0.046188 11.00000 -1.20000
AFIX 0
C4 1 0.283839 1.358412 -0.063043 11.00000 0.05809 0.02964 =
0.01764 0.00134 -0.00225 -0.00749
AFIX 43
H4 2 0.284474 1.396940 -0.092133 11.00000 -1.20000
AFIX 0
C5 1 0.322465 1.310779 -0.048129 11.00000 0.03698 0.03414 =
0.02016 0.00535 0.00364 -0.01967
AFIX 43
H5 2 0.349825 1.316324 -0.067005 11.00000 -1.20000
AFIX 0
C6 1 0.321519 1.254708 -0.005601 11.00000 0.02780 0.03220 =
0.02546 -0.00493 -0.00404 -0.00371
AFIX 43
H6 2 0.348297 1.221563 0.004047 11.00000 -1.20000
AFIX 0
C7 1 0.321117 1.270957 0.139048 11.00000 0.01603 0.01809 =
0.02254 -0.00307 0.00475 -0.00261
C8 1 0.314179 1.367816 0.131844 11.00000 0.02647 0.02584 =
0.01516 0.00401 -0.00249 -0.00096
AFIX 43
H8 2 0.296633 1.388310 0.103774 11.00000 -1.20000
AFIX 0
C9 1 0.332072 1.433072 0.164250 11.00000 0.03212 0.01208 =
0.03019 0.00246 0.00428 -0.00374
AFIX 43
H9 2 0.326978 1.497622 0.158073 11.00000 -1.20000
AFIX 0
C10 1 0.357661 1.405684 0.206168 11.00000 0.03505 0.02317 =
0.02891 -0.00674 0.00449 -0.00666
AFIX 43
H10 2 0.369519 1.450742 0.229000 11.00000 -1.20000
AFIX 0
C11 1 0.365295 1.311905 0.213620 11.00000 0.03049 0.02447 =
0.02321 -0.00096 0.00002 -0.00359
AFIX 43
H11 2 0.383027 1.292264 0.241727 11.00000 -1.20000
AFIX 0
C12 1 0.347749 1.245839 0.181152 11.00000 0.02704 0.01261 =
0.02506 0.00667 0.00238 0.00307
AFIX 43
H12 2 0.353788 1.181636 0.187351 11.00000 -1.20000
AFIX 0
C13 1 0.348533 1.022713 0.240380 11.00000 0.01973 0.01497 =
0.01920 0.00611 0.00257 -0.00490
C14 1 0.323799 1.076720 0.272873 11.00000 0.02725 0.02064 =
0.01752 0.00711 -0.00030 -0.00414
AFIX 43
H14 2 0.291389 1.076641 0.270420 11.00000 -1.20000
AFIX 0
C15 1 0.344679 1.131328 0.309130 11.00000 0.04030 0.02669 =
0.01286 0.00157 -0.00156 0.00684
AFIX 43
H15 2 0.326798 1.167708 0.331538 11.00000 -1.20000
AFIX 0
C16 1 0.391644 1.132547 0.312493 11.00000 0.04817 0.02355 =
0.01999 0.00084 -0.00968 -0.00958
AFIX 43
H16 2 0.406285 1.169914 0.337327 11.00000 -1.20000
AFIX 0
C17 1 0.417124 1.080419 0.280371 11.00000 0.02381 0.02826 =
0.02680 0.00237 -0.00848 0.00002
AFIX 43
H17 2 0.449533 1.081378 0.282785 11.00000 -1.20000
AFIX 0
C18 1 0.395731 1.025559 0.243890 11.00000 0.02086 0.01642 =
0.02842 0.00026 0.00587 0.00213
AFIX 43
H18 2 0.413691 0.989836 0.221254 11.00000 -1.20000
AFIX 0
C19 1 0.355848 0.808913 0.191924 11.00000 0.02386 0.02455 =
0.01517 -0.00950 -0.00787 0.00097
C20 1 0.394422 0.789014 0.163518 11.00000 0.03104 0.03368 =
0.02141 -0.00589 0.00057 0.00396
AFIX 43
H20 2 0.404510 0.831712 0.138562 11.00000 -1.20000
AFIX 0
C21 1 0.418292 0.705709 0.171916 11.00000 0.03331 0.04160 =
0.03020 -0.01364 0.00277 0.00767
AFIX 43
H21 2 0.444536 0.691954 0.152349 11.00000 -1.20000
AFIX 0
C22 1 0.404225 0.643251 0.208242 11.00000 0.03962 0.01919 =
0.03738 -0.00816 -0.00614 0.01286
AFIX 43
H22 2 0.420508 0.586597 0.213389 11.00000 -1.20000
AFIX 0
C23 1 0.366498 0.663468 0.236958 11.00000 0.03871 0.02226 =
0.03676 0.00647 -0.00033 -0.00279
AFIX 43
H23 2 0.356695 0.621163 0.262245 11.00000 -1.20000
AFIX 0
C24 1 0.342917 0.746050 0.228690 11.00000 0.02757 0.01965 =
0.02494 -0.00288 0.00162 -0.00344
AFIX 43
H24 2 0.317085 0.759891 0.248892 11.00000 -1.20000
AFIX 0
C25 1 0.273639 0.939644 -0.046408 11.00000 0.02276 0.02428 =
0.02015 0.00063 0.00178 0.00625
C26 1 0.261214 0.875771 -0.083884 11.00000 0.01941 0.02208 =
0.02721 -0.00196 -0.00043 0.00269
AFIX 43
H26 2 0.249192 0.816525 -0.074753 11.00000 -1.20000
AFIX 0
C27 1 0.266333 0.898373 -0.134312 11.00000 0.03749 0.03648 =
0.01923 -0.00760 -0.01089 0.00538
AFIX 43
H27 2 0.258099 0.853994 -0.159340 11.00000 -1.20000
AFIX 0
C28 1 0.283321 0.984939 -0.148760 11.00000 0.05164 0.04120 =
0.01630 0.00360 0.00190 0.00858
AFIX 43
H28 2 0.287199 0.999436 -0.183354 11.00000 -1.20000
AFIX 0
C29 1 0.294498 1.049667 -0.112115 11.00000 0.04967 0.02599 =
0.02684 0.00090 -0.00565 0.00399
AFIX 43
H29 2 0.305309 1.109747 -0.121504 11.00000 -1.20000
AFIX 0
C30 1 0.289969 1.027098 -0.061895 11.00000 0.03735 0.01803 =
0.02161 -0.00173 -0.00002 -0.00081
AFIX 43
H30 2 0.298142 1.072053 -0.037143 11.00000 -1.20000
AFIX 0
C31 1 0.281704 0.757274 0.034316 11.00000 0.02541 0.01331 =
0.01980 0.00279 0.00253 0.00081
C32 1 0.318077 0.720867 0.061608 11.00000 0.03530 0.03326 =
0.02433 0.00088 0.01000 0.00703
AFIX 43
H32 2 0.337192 0.762238 0.080110 11.00000 -1.20000
AFIX 0
C33 1 0.327508 0.624743 0.062725 11.00000 0.03130 0.03667 =
0.03718 0.00757 0.00878 0.01778
AFIX 43
H33 2 0.352533 0.601502 0.081892 11.00000 -1.20000
AFIX 0
C34 1 0.300010 0.564313 0.035656 11.00000 0.05841 0.02635 =
0.02069 0.00360 0.01509 0.00914
AFIX 43
H34 2 0.306470 0.499266 0.035437 11.00000 -1.20000
AFIX 0
C35 1 0.263330 0.598518 0.009078 11.00000 0.06221 0.01982 =
0.00491 -0.00132 0.00131 -0.00836
AFIX 43
H35 2 0.244168 0.557247 -0.009429 11.00000 -1.20000
AFIX 0
C36 1 0.254384 0.693700 0.009381 11.00000 0.03914 0.01797 =
0.02124 0.00163 -0.00445 -0.00672
AFIX 43
H36 2 0.228314 0.716033 -0.008353 11.00000 -1.20000
AFIX 0
C37 1 0.158841 1.264615 0.110832 11.00000 0.02338 0.02229 =
0.02118 0.00094 0.00820 0.00039
C38 1 0.116011 1.247476 0.091283 11.00000 0.03863 0.01976 =
0.03629 0.00048 -0.00764 -0.00689
AFIX 43
H38 2 0.104041 1.185884 0.093198 11.00000 -1.20000
AFIX 0
C39 1 0.089810 1.316115 0.069047 11.00000 0.05599 0.04143 =
0.05677 0.01108 -0.03670 0.00095
AFIX 43
H39 2 0.060082 1.301959 0.056686 11.00000 -1.20000
AFIX 0
C40 1 0.106847 1.404824 0.064862 11.00000 0.07295 0.02805 =
0.04921 0.01067 -0.02313 0.00881
AFIX 43
H40 2 0.088833 1.452497 0.049754 11.00000 -1.20000
AFIX 0
C41 1 0.149658 1.424899 0.082354 11.00000 0.05810 0.02163 =
0.05047 0.00033 0.00644 0.00441
AFIX 43
H41 2 0.161873 1.485949 0.078417 11.00000 -1.20000
AFIX 0
C42 1 0.175457 1.355528 0.106041 11.00000 0.03653 0.02302 =
0.04513 -0.00297 0.01341 -0.00333
AFIX 43
H42 2 0.204837 1.370465 0.119128 11.00000 -1.20000
AFIX 0
C43 1 0.213070 1.200356 0.219763 11.00000 0.01735 0.02037 =
0.01475 -0.00298 -0.00084 0.01080
C44 1 0.238627 1.278889 0.232451 11.00000 0.02666 0.01961 =
0.02409 0.00093 0.00730 -0.00079
AFIX 43
H44 2 0.250473 1.317435 0.206502 11.00000 -1.20000
AFIX 0
C45 1 0.247100 1.301868 0.282087 11.00000 0.03440 0.02069 =
0.02548 -0.01172 0.00131 0.00094
AFIX 43
H45 2 0.264381 1.356351 0.289595 11.00000 -1.20000
AFIX 0
C46 1 0.231003 1.247380 0.321048 11.00000 0.03144 0.03078 =
0.01778 -0.00689 -0.00547 0.00869
AFIX 43
H46 2 0.237533 1.263453 0.355006 11.00000 -1.20000
AFIX 0
C47 1 0.205466 1.169776 0.309942 11.00000 0.03499 0.02992 =
0.02074 0.00046 0.00261 0.00778
AFIX 43
H47 2 0.193924 1.131858 0.336321 11.00000 -1.20000
AFIX 0
C48 1 0.196468 1.146566 0.260337 11.00000 0.02668 0.01906 =
0.02070 -0.00068 -0.00143 0.00068
AFIX 43
H48 2 0.178547 1.092720 0.253332 11.00000 -1.20000
AFIX 0
C49 1 0.223902 0.748968 0.194179 11.00000 0.01441 0.01770 =
0.03274 -0.00380 0.00276 -0.00372
C50 1 0.228599 0.688983 0.235298 11.00000 0.02112 0.02780 =
0.01644 0.00405 -0.00117 -0.00491
AFIX 43
H50 2 0.230583 0.714385 0.268256 11.00000 -1.20000
AFIX 0
C51 1 0.230414 0.593065 0.228820 11.00000 0.02685 0.02439 =
0.06023 0.00226 -0.00117 -0.00103
AFIX 43
H51 2 0.233771 0.552890 0.257047 11.00000 -1.20000
AFIX 0
C52 1 0.227294 0.556543 0.180937 11.00000 0.02165 0.02133 =
0.05880 -0.00665 0.01587 -0.00040
AFIX 43
H52 2 0.228500 0.490799 0.176211 11.00000 -1.20000
AFIX 0
C53 1 0.222510 0.613688 0.140445 11.00000 0.05558 0.03415 =
0.02450 -0.00771 0.01488 -0.00907
AFIX 43
H53 2 0.220167 0.587845 0.107613 11.00000 -1.20000
AFIX 0
C54 1 0.221041 0.710112 0.147068 11.00000 0.03749 0.02547 =
0.02034 -0.00455 0.00658 -0.00878
AFIX 43
H54 2 0.218010 0.749637 0.118534 11.00000 -1.20000
AFIX 0
C55 1 0.215405 0.905969 0.285903 11.00000 0.02398 0.02336 =
0.01466 -0.00143 0.00022 -0.00447
C56 1 0.249829 0.892928 0.321081 11.00000 0.02153 0.02800 =
0.01874 -0.00283 0.00568 -0.00020
AFIX 43
H56 2 0.280567 0.887054 0.310150 11.00000 -1.20000
AFIX 0
C57 1 0.240123 0.888271 0.372302 11.00000 0.03462 0.03546 =
0.01214 0.00446 -0.00717 0.00238
AFIX 43
H57 2 0.264146 0.878825 0.395935 11.00000 -1.20000
AFIX 0
C58 1 0.195662 0.897364 0.388745 11.00000 0.04367 0.02790 =
0.01706 0.00040 0.01008 0.00487
AFIX 43
H58 2 0.189118 0.894433 0.423681 11.00000 -1.20000
AFIX 0
C59 1 0.160512 0.910789 0.354238 11.00000 0.02767 0.02233 =
0.03163 0.00573 0.00738 0.00634
AFIX 43
H59 2 0.129784 0.916461 0.365232 11.00000 -1.20000
AFIX 0
C60 1 0.170934 0.915802 0.303441 11.00000 0.02832 0.02347 =
0.01857 0.00432 0.00203 -0.00214
AFIX 43
H60 2 0.146944 0.926279 0.279894 11.00000 -1.20000
AFIX 0
C61 1 0.146191 1.035031 0.011849 11.00000 0.03357 0.03390 =
0.00906 -0.00329 -0.00344 0.00145
C62 1 0.098944 1.033622 0.009856 11.00000 0.03068 0.04453 =
0.02220 0.00150 -0.00781 0.00678
AFIX 43
H62 2 0.082808 0.984111 0.025621 11.00000 -1.20000
AFIX 0
C63 1 0.074715 1.103582 -0.014875 11.00000 0.04287 0.06822 =
0.03794 -0.01539 -0.01500 0.01045
AFIX 43
H63 2 0.042255 1.101822 -0.015637 11.00000 -1.20000
AFIX 0
C64 1 0.097642 1.175544 -0.038310 11.00000 0.06818 0.04344 =
0.04791 -0.00822 -0.03696 0.02526
AFIX 43
H64 2 0.081075 1.224360 -0.054335 11.00000 -1.20000
AFIX 0
C65 1 0.145413 1.176127 -0.038309 11.00000 0.06450 0.02535 =
0.04536 0.00714 -0.01630 0.00097
AFIX 43
H65 2 0.161598 1.223456 -0.055848 11.00000 -1.20000
AFIX 0
C66 1 0.169014 1.106758 -0.012388 11.00000 0.05052 0.02662 =
0.02586 -0.00388 -0.01429 -0.00491
AFIX 43
H66 2 0.201466 1.108582 -0.011274 11.00000 -1.20000
AFIX 0
C67 1 0.136939 0.809425 0.035872 11.00000 0.03559 0.02636 =
0.02473 -0.00423 -0.00247 0.00153
C68 1 0.116759 0.753371 0.071312 11.00000 0.07668 0.03183 =
0.04084 0.00576 -0.02332 -0.02677
AFIX 43
H68 2 0.122480 0.764830 0.105979 11.00000 -1.20000
AFIX 0
C69 1 0.088276 0.680578 0.057527 11.00000 0.10741 0.07068 =
0.06240 0.01924 -0.03194 -0.05042
AFIX 43
H69 2 0.073685 0.644126 0.082634 11.00000 -1.20000
AFIX 0
C70 1 0.081081 0.660980 0.007608 11.00000 0.11567 0.04103 =
0.07018 0.01216 -0.03870 -0.03488
AFIX 43
H70 2 0.062587 0.609358 -0.002003 11.00000 -1.20000
AFIX 0
C71 1 0.101125 0.717425 -0.028952 11.00000 0.06269 0.05036 =
0.04713 -0.01697 -0.01905 -0.00757
AFIX 43
H71 2 0.095978 0.704912 -0.063619 11.00000 -1.20000
AFIX 0
C72 1 0.128519 0.791671 -0.014594 11.00000 0.04712 0.04025 =
0.03031 -0.01087 0.00078 -0.00974
AFIX 43
H72 2 0.141660 0.830789 -0.039514 11.00000 -1.20000
AFIX 0
O1 4 0.607020 1.316790 0.127366 11.00000 0.02800 0.04059 =
0.07084 -0.00530 0.01442 0.00554
O2 4 0.563028 1.423044 0.057331 11.00000 0.04612 0.06059 =
0.05085 -0.00109 0.01175 -0.00989
O3 4 0.534146 1.261214 0.006420 11.00000 0.06617 0.05511 =
0.04765 -0.00299 0.00781 -0.01122
O4 4 0.579585 1.157447 0.079996 11.00000 0.04870 0.04669 =
0.05829 -0.01649 0.01769 0.00070
O5 4 0.520228 1.392467 0.162416 11.00000 0.02810 0.07782 =
0.08981 -0.04325 0.00861 -0.00329
O6 4 0.466094 1.383590 0.076936 11.00000 0.04302 0.04364 =
0.08093 0.00658 0.01060 -0.00592
O7 4 0.475449 1.191121 0.088095 11.00000 0.03521 0.04669 =
0.04404 0.00468 -0.00663 0.00036
O8 4 0.527308 1.204041 0.172445 11.00000 0.03233 0.08633 =
0.03822 -0.01324 -0.00171 0.00776
PART 1
C73 1 0.621140 1.412339 0.122401 10.65000 0.04310 0.03307 =
0.05373 -0.02360 0.01325 -0.01380
AFIX 23
H73A 2 0.654105 1.419406 0.130098 10.65000 -1.20000
H73B 2 0.603425 1.453459 0.145042 10.65000 -1.20000
AFIX 0
C74 1 0.611050 1.435035 0.066907 10.65000 0.04876 0.01972 =
0.05958 -0.00024 0.01126 -0.02034
AFIX 23
H74A 2 0.620104 1.500228 0.059499 10.65000 -1.20000
H74B 2 0.628867 1.392955 0.044881 10.65000 -1.20000
AFIX 0
C75 1 0.552082 1.419558 0.004828 10.65000 0.04881 0.06049 =
0.05128 0.00842 0.00811 0.02225
AFIX 23
H75A 2 0.569054 1.469471 -0.012858 10.65000 -1.20000
H75B 2 0.519008 1.431747 0.000255 10.65000 -1.20000
AFIX 0
C76 1 0.563936 1.324756 -0.018911 10.65000 0.04966 0.08004 =
0.03789 0.00473 0.01379 0.00975
AFIX 23
H76A 2 0.557882 1.325102 -0.055587 10.65000 -1.20000
H76B 2 0.596395 1.308441 -0.012910 10.65000 -1.20000
AFIX 0
C77 1 0.552161 1.168208 0.001400 10.65000 0.03580 0.09803 =
0.04261 -0.03969 0.01356 0.00237
AFIX 23
H77A 2 0.557906 1.157407 -0.034811 10.65000 -1.20000
H77B 2 0.527773 1.124204 0.011538 10.65000 -1.20000
AFIX 0
C78 1 0.595818 1.140537 0.030160 10.65000 0.02893 0.07098 =
0.04530 -0.01737 0.01799 0.01070
AFIX 23
H78A 2 0.604038 1.074192 0.024807 10.65000 -1.20000
H78B 2 0.622075 1.181013 0.021515 10.65000 -1.20000
AFIX 0
C79 1 0.617202 1.154677 0.115118 10.65000 0.01628 0.04206 =
0.04155 0.00216 -0.00545 -0.00869
AFIX 23
H79A 2 0.639138 1.105939 0.104479 10.65000 -1.20000
H79B 2 0.605600 1.137349 0.148778 10.65000 -1.20000
AFIX 0
C80 1 0.642150 1.249043 0.118712 10.65000 0.02025 0.03295 =
0.03530 0.00752 0.01104 0.00612
AFIX 23
H80A 2 0.664461 1.248680 0.146835 10.65000 -1.20000
H80B 2 0.658552 1.262763 0.087069 10.65000 -1.20000
AFIX 0
C81 1 0.475617 1.433871 0.169312 10.65000 0.04492 0.06019 =
0.05773 -0.01584 0.01379 -0.00342
AFIX 23
H81A 2 0.476478 1.489839 0.191181 10.65000 -1.20000
H81B 2 0.452795 1.388646 0.181974 10.65000 -1.20000
AFIX 0
C82 1 0.468414 1.457948 0.114232 10.65000 0.04031 0.05123 =
0.05271 0.00655 0.02017 0.02083
AFIX 23
H82A 2 0.439642 1.494096 0.111685 10.65000 -1.20000
H82B 2 0.493483 1.500443 0.104243 10.65000 -1.20000
AFIX 0
C83 1 0.424940 1.328847 0.084097 10.65000 0.02594 0.05590 =
0.06231 0.00804 0.00395 -0.01307
AFIX 23
H83A 2 0.398542 1.356957 0.066233 10.65000 -1.20000
H83B 2 0.417522 1.322413 0.120232 10.65000 -1.20000
AFIX 0
C84 1 0.438047 1.235555 0.061239 10.65000 0.02341 0.06038 =
0.05989 0.00284 0.00550 -0.01287
AFIX 23
H84A 2 0.411139 1.193612 0.061566 10.65000 -1.20000
H84B 2 0.446998 1.245181 0.025744 10.65000 -1.20000
AFIX 0
C85 1 0.460105 1.137881 0.131342 10.65000 0.03880 0.03157 =
0.03422 0.00593 0.00486 -0.01367
AFIX 23
H85A 2 0.445268 1.079023 0.120487 10.65000 -1.20000
H85B 2 0.438016 1.174564 0.151377 10.65000 -1.20000
AFIX 0
C86 1 0.502869 1.117597 0.161879 10.65000 0.02964 0.06479 =
0.04613 0.01238 0.01627 0.00504
AFIX 23
H86A 2 0.494410 1.086894 0.193885 10.65000 -1.20000
H86B 2 0.522907 1.074515 0.142940 10.65000 -1.20000
AFIX 0
C87 1 0.509200 1.247016 0.217604 10.65000 0.03284 0.07150 =
0.05051 -0.00166 0.01988 0.00624
AFIX 23
H87A 2 0.520735 1.216856 0.248686 10.65000 -1.20000
H87B 2 0.475365 1.248376 0.217780 10.65000 -1.20000
AFIX 0
C88 1 0.529851 1.343151 0.209361 10.65000 0.03786 0.07794 =
0.05785 -0.02175 0.00930 -0.02354
AFIX 23
H88A 2 0.519695 1.383685 0.237341 10.65000 -1.20000
H88B 2 0.563453 1.336888 0.212429 10.65000 -1.20000
AFIX 0
PART 0
LI1 3 0.535667 1.286876 0.098684 11.00000 0.03549 0.03019 =
0.04439 -0.01155 0.00780 0.00038
O9 4 0.010160 1.056530 0.254259 11.00000 0.02844 0.02387 =
0.05616 -0.00049 0.00278 0.00448
O10 4 -0.009828 1.146779 0.164162 11.00000 0.02720 0.03729 =
0.05477 0.00296 -0.00282 0.00277
O11 4 -0.024964 0.971535 0.125984 11.00000 0.02477 0.03748 =
0.04796 0.00399 0.00479 0.00053
O12 4 -0.005629 0.880002 0.214125 11.00000 0.02719 0.03900 =
0.04539 0.00038 0.00154 0.00202
O13 4 -0.082683 1.151225 0.242501 11.00000 0.02478 0.03582 =
0.04356 -0.00497 -0.00216 0.00640
O14 4 -0.110293 1.087810 0.148833 11.00000 0.02590 0.02714 =
0.03670 -0.00400 0.00154 -0.00151
O15 4 -0.106653 0.907554 0.183969 11.00000 0.02642 0.03007 =
0.03047 0.00655 0.00313 0.00308
O16 4 -0.079719 0.969814 0.276540 11.00000 0.02984 0.04395 =
0.03546 -0.00279 0.00206 0.00485
C89 1 0.027560 1.147037 0.242889 11.00000 0.04037 0.03177 =
0.06925 -0.01161 -0.00427 -0.01141
AFIX 23
H89A 2 0.057711 1.155001 0.259412 11.00000 -1.20000
H89B 2 0.006640 1.194923 0.256645 11.00000 -1.20000
AFIX 0
C90 1 0.032577 1.161889 0.187472 11.00000 0.03761 0.04284 =
0.06511 0.01100 -0.01242 -0.01400
AFIX 23
H90A 2 0.043112 1.226426 0.180810 11.00000 -1.20000
H90B 2 0.055537 1.117984 0.173816 11.00000 -1.20000
AFIX 0
C91 1 -0.007944 1.128817 0.111654 11.00000 0.04138 0.04442 =
0.05009 0.01466 0.00461 0.00677
AFIX 23
H91A 2 0.014296 1.171856 0.095926 11.00000 -1.20000
H91B 2 -0.038320 1.140951 0.096426 11.00000 -1.20000
AFIX 0
C92 1 0.005773 1.030351 0.101163 11.00000 0.03920 0.05485 =
0.04687 0.00271 0.00205 -0.00813
AFIX 23
H92A 2 0.004886 1.018181 0.064507 11.00000 -1.20000
H92B 2 0.037276 1.018973 0.113482 11.00000 -1.20000
AFIX 0
C93 1 -0.010683 0.875737 0.127331 11.00000 0.03084 0.03693 =
0.04086 -0.00809 -0.00054 0.00960
AFIX 23
H93A 2 0.005916 0.860679 0.095990 11.00000 -1.20000
H93B 2 -0.037943 0.834892 0.129048 11.00000 -1.20000
AFIX 0
C94 1 0.019247 0.856983 0.171033 11.00000 0.03676 0.03712 =
0.04549 -0.00087 0.00578 0.00336
AFIX 23
H94A 2 0.028142 0.790260 0.171833 11.00000 -1.20000
H94B 2 0.047336 0.895369 0.169083 11.00000 -1.20000
AFIX 0
C95 1 0.022132 0.895794 0.259035 11.00000 0.03505 0.03413 =
0.04444 0.00423 -0.00232 0.01004
AFIX 23
H95A 2 0.045806 0.846535 0.261367 11.00000 -1.20000
H95B 2 0.002491 0.890809 0.289143 11.00000 -1.20000
AFIX 0
C96 1 0.044463 0.987814 0.258804 11.00000 0.03101 0.04230 =
0.05303 -0.00894 -0.00881 0.01331
AFIX 23
H96A 2 0.061927 0.997057 0.290409 11.00000 -1.20000
H96B 2 0.065928 0.992214 0.230220 11.00000 -1.20000
AFIX 0
C97 1 -0.107608 1.208114 0.208477 11.00000 0.03053 0.02414 =
0.05571 -0.00834 -0.00446 0.00551
AFIX 23
H97A 2 -0.085926 1.243727 0.187375 11.00000 -1.20000
H97B 2 -0.126082 1.253586 0.227726 11.00000 -1.20000
AFIX 0
C98 1 -0.138591 1.151891 0.175128 11.00000 0.03091 0.02555 =
0.04603 0.00923 -0.00589 0.00887
AFIX 23
H98A 2 -0.161468 1.117939 0.195479 11.00000 -1.20000
H98B 2 -0.154917 1.193160 0.151155 11.00000 -1.20000
AFIX 0
C99 1 -0.135238 1.015056 0.124447 11.00000 0.02635 0.03903 =
0.02461 -0.00218 -0.00285 -0.00115
AFIX 23
H99A 2 -0.116504 0.988290 0.097080 11.00000 -1.20000
H99B 2 -0.163430 1.041210 0.109256 11.00000 -1.20000
AFIX 0
C100 1 -0.147687 0.939279 0.161014 11.00000 0.02085 0.02989 =
0.03470 -0.00094 -0.00301 0.00032
AFIX 23
H10A 2 -0.168794 0.963906 0.186822 11.00000 -1.20000
H10B 2 -0.163026 0.887158 0.143196 11.00000 -1.20000
AFIX 0
C101 1 -0.113688 0.852500 0.227586 11.00000 0.02856 0.02034 =
0.03903 0.00519 0.00295 -0.00524
AFIX 23
H10C 2 -0.087266 0.810200 0.232514 11.00000 -1.20000
H10D 2 -0.141341 0.813528 0.222891 11.00000 -1.20000
AFIX 0
C102 1 -0.119354 0.912679 0.273524 11.00000 0.02778 0.03963 =
0.03515 0.00681 0.00439 -0.00127
AFIX 23
H10E 2 -0.147152 0.951746 0.270415 11.00000 -1.20000
H10F 2 -0.122077 0.873415 0.304025 11.00000 -1.20000
AFIX 0
C103 1 -0.083931 1.046788 0.310796 11.00000 0.03255 0.05491 =
0.02430 -0.01258 -0.00339 0.00888
AFIX 23
H10G 2 -0.053113 1.066463 0.322127 11.00000 -1.20000
H10H 2 -0.101272 1.026451 0.340755 11.00000 -1.20000
AFIX 0
C104 1 -0.107770 1.127932 0.286887 11.00000 0.03074 0.04315 =
0.04260 -0.01630 0.00599 -0.00066
AFIX 23
H10I 2 -0.139631 1.111025 0.278067 11.00000 -1.20000
H10J 2 -0.108401 1.181742 0.310275 11.00000 -1.20000
AFIX 0
LI2 3 -0.053996 1.019771 0.199731 11.00000 0.02927 0.02872 =
0.03854 0.00267 0.00405 -0.00039
PART 2
C76A 1 0.528640 1.351812 -0.016017 10.35000 0.05077 0.07312 =
0.03897 -0.00177 0.01156 0.01035
AFIX 23
H76C 2 0.498041 1.376915 -0.007786 10.35000 -1.20000
H76D 2 0.530852 1.346475 -0.053059 10.35000 -1.20000
AFIX 0
C75A 1 0.565721 1.418899 0.003575 10.35000 0.04231 0.06251 =
0.03273 0.00429 0.00464 0.02352
AFIX 23
H75C 2 0.596305 1.396399 -0.006635 10.35000 -1.20000
H75D 2 0.561007 1.481937 -0.010875 10.35000 -1.20000
AFIX 0
C78A 1 0.568522 1.133339 0.028950 10.35000 0.05251 0.07549 =
0.06664 -0.00745 0.03493 0.01163
AFIX 23
H78C 2 0.538987 1.099835 0.031081 10.35000 -1.20000
H78D 2 0.591418 1.085580 0.019536 10.35000 -1.20000
AFIX 0
C77A 1 0.563900 1.195927 -0.017776 10.35000 0.04257 0.09463 =
0.04669 -0.02588 0.02707 0.01010
AFIX 23
H77C 2 0.593284 1.224121 -0.028155 10.35000 -1.20000
H77D 2 0.549241 1.163694 -0.046589 10.35000 -1.20000
AFIX 0
C73A 1 0.627470 1.390323 0.098497 10.35000 0.04971 0.03606 =
0.07110 -0.01762 0.00069 -0.01595
AFIX 23
H73C 2 0.638596 1.363439 0.066498 10.35000 -1.20000
H73D 2 0.654457 1.413825 0.117213 10.35000 -1.20000
AFIX 0
C79A 1 0.627493 1.174916 0.075327 10.35000 0.03605 0.05697 =
0.04561 0.00223 0.01110 0.00611
AFIX 23
H79C 2 0.635318 1.215784 0.046581 10.35000 -1.20000
H79D 2 0.646322 1.117442 0.075150 10.35000 -1.20000
AFIX 0
C74A 1 0.596342 1.473830 0.086047 10.35000 0.06234 0.03697 =
0.07550 -0.01356 0.00815 -0.02420
AFIX 23
H74C 2 0.583135 1.502649 0.116557 10.35000 -1.20000
H74D 2 0.612124 1.521941 0.065774 10.35000 -1.20000
AFIX 0
C80A 1 0.627456 1.225813 0.126248 10.35000 0.02355 0.05576 =
0.04311 0.00664 -0.00133 0.00139
AFIX 23
H80C 2 0.611325 1.185885 0.150857 10.35000 -1.20000
H80D 2 0.659530 1.231732 0.137868 10.35000 -1.20000
AFIX 0
C88A 1 0.497764 1.366347 0.208783 10.35000 0.04269 0.07172 =
0.06525 -0.00793 0.00981 0.00490
AFIX 23
H88C 2 0.464789 1.352285 0.205011 10.35000 -1.20000
H88D 2 0.503512 1.409543 0.237207 10.35000 -1.20000
AFIX 0
C87A 1 0.528506 1.280879 0.208233 10.35000 0.03367 0.07402 =
0.04739 0.02658 0.01902 0.02573
AFIX 23
H87C 2 0.560125 1.305426 0.207091 10.35000 -1.20000
H87D 2 0.525043 1.251713 0.241771 10.35000 -1.20000
AFIX 0
C82A 1 0.446752 1.450190 0.111998 10.35000 0.04151 0.06215 =
0.05393 0.00254 0.01810 0.01083
AFIX 23
H82C 2 0.422380 1.422874 0.133116 10.35000 -1.20000
H82D 2 0.435680 1.507862 0.095375 10.35000 -1.20000
AFIX 0
C81A 1 0.491273 1.464398 0.140459 10.35000 0.05110 0.06934 =
0.06027 -0.02978 0.01827 -0.00927
AFIX 23
H81C 2 0.511256 1.499939 0.117384 10.35000 -1.20000
H81D 2 0.483891 1.507435 0.168422 10.35000 -1.20000
AFIX 0
C84A 1 0.430712 1.231490 0.078778 10.35000 0.02727 0.05270 =
0.06862 0.01016 0.02041 -0.01735
AFIX 23
H84C 2 0.415563 1.246277 0.111037 10.35000 -1.20000
H84D 2 0.411260 1.186778 0.059985 10.35000 -1.20000
AFIX 0
C83A 1 0.437388 1.319935 0.048231 10.35000 0.04078 0.05883 =
0.06942 0.00691 0.00923 -0.01584
AFIX 23
H83C 2 0.452111 1.304827 0.015775 10.35000 -1.20000
H83D 2 0.407433 1.349417 0.041116 10.35000 -1.20000
AFIX 0
C86A 1 0.486562 1.146620 0.174534 10.35000 0.02981 0.07691 =
0.05318 0.01942 0.01906 0.00025
AFIX 23
H86C 2 0.458726 1.183477 0.181792 10.35000 -1.20000
H86D 2 0.489506 1.094585 0.198873 10.35000 -1.20000
AFIX 0
C85A 1 0.488319 1.113613 0.120387 10.35000 0.03822 0.06048 =
0.05322 0.00986 0.02104 -0.01080
AFIX 23
H85C 2 0.519573 1.092189 0.112123 10.35000 -1.20000
H85D 2 0.466975 1.060721 0.115339 10.35000 -1.20000
AFIX 0
HKLF 4
REM RF729 in P2(1)/c
REM R1 = 0.0576 for 15488 Fo > 4sig(Fo) and 0.1064 for all 24221 data
REM 1315 parameters refined using 626 restraints
END
WGHT 0.0529 61.4305
REM Highest difference peak 3.120, deepest hole -1.291, 1-sigma level 0.178
Q1 1 0.2548 0.9069 0.0613 11.00000 0.05 3.12
Q2 1 0.1784 0.9377 0.1223 11.00000 0.05 2.69
Q3 1 0.3220 1.0039 0.1016 11.00000 0.05 1.81
Q4 1 0.2483 0.8898 0.1900 11.00000 0.05 1.47
Q5 1 0.2940 1.1432 0.1173 11.00000 0.05 1.46
Q6 1 0.3414 0.9368 0.1669 11.00000 0.05 1.37
Q7 1 0.3368 0.9346 0.2008 11.00000 0.05 1.31
Q8 1 0.2175 1.1273 0.1215 11.00000 0.05 1.30
REM The information below was added by Olex2.
REM
REM R1 = 0.0576 for 15488 Fo > 4sig(Fo) and 0.1064 for all 104242 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 3.12, deepest hole -1.29
REM Mean Shift 0, Max Shift 0.002.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1064
REM R1_gt = 0.0576
REM wR_ref = 0.1386
REM GOOF = 1.015
REM Shift_max = 0.002
REM Shift_mean = 0
REM Reflections_all = 104242
REM Reflections_gt = 15488
REM Parameters = n/a
REM Hole = -1.29
REM Peak = 3.12
REM Flack = n/a
;
_cod_data_source_file c9cc07976a2.cif
_cod_data_source_block rf729
_cod_depositor_comments
'Adding full bibliography for 7125626--7125630.cif.'
_cod_original_cell_volume 11128.9(13)
_cod_database_code 7125627
_shelxl_version_number 2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_shelx_fab_file
;
-38 0 2 -2.0476 -0.4274
-38 0 4 -1.5690 0.4426
-38 0 6 2.9843 0.1057
-38 1 1 0.0013 -0.0317
-38 1 2 2.6425 0.2286
-38 1 3 -0.9471 -0.3222
-38 1 4 1.4336 0.0711
-38 1 5 2.2700 -0.2442
-38 1 6 4.2042 0.1891
-38 2 1 4.0821 0.2444
-38 2 2 -2.5756 -0.2856
-38 2 3 2.2980 0.1225
-38 2 4 -0.8689 0.0579
-38 2 5 1.6614 -0.0161
-38 3 1 -1.1535 -0.6804
-38 3 2 -5.5596 -0.2751
-38 3 3 -0.4521 -0.1603
-38 3 4 -5.6491 0.0248
-37 0 2 2.5271 -0.1409
-37 0 4 -0.9390 0.2293
-37 0 6 -3.3856 0.0838
-37 0 8 5.7710 -0.3529
-37 0 10 5.2531 -0.5139
-37 1 1 3.1872 0.9060
-37 1 2 -0.8850 -0.1839
-37 1 3 5.3121 0.0465
-37 1 4 1.3389 -0.1285
-37 1 5 2.0119 -0.2374
-37 1 6 -0.9766 0.0432
-37 1 7 3.6090 0.0702
-37 1 8 0.7338 0.1852
-37 1 9 6.8634 -0.1545
-37 1 10 4.5004 0.0281
-37 2 1 -0.2338 0.1128
-37 2 2 0.0593 0.0806
-37 2 3 2.3077 0.1017
-37 2 4 -3.4730 -0.0740
-37 2 5 -1.1835 -0.0863
-37 2 6 -6.8191 -0.0607
-37 2 7 -5.6503 0.0734
-37 2 8 -6.9493 0.0849
-37 2 9 5.4823 0.1014
-37 3 1 0.8453 0.1908
-37 3 2 -5.3193 -0.0168
-37 3 3 -0.5171 0.3208
-37 3 4 -3.6637 0.0134
-37 3 5 1.0742 0.2598
-37 3 6 1.0217 -0.0765
-37 3 7 -3.0874 0.1350
-37 3 8 2.2671 -0.1770
-37 4 1 5.3101 0.0158
-37 4 2 -2.7423 0.6808
-37 4 3 7.9711 0.2095
-37 4 4 -0.5399 0.1247
-37 4 5 -0.2800 -0.2492
-37 4 6 -4.0566 0.1051
-37 4 7 -4.3850 -0.3976
-37 5 1 3.7983 0.3439
-37 5 2 -7.7879 0.4627
-37 5 3 0.0974 0.5619
-37 5 4 -10.4889 0.8533
-36 0 2 -6.4356 -0.8008
-36 0 4 -3.4666 0.1654
-36 0 6 -0.3227 0.1143
-36 0 8 -12.0350 -0.1844
-36 0 10 -8.8833 0.2929
-36 0 12 -1.7192 0.4635
-36 1 1 -0.3240 0.3519
-36 1 2 -0.7767 0.1280
-36 1 3 1.2763 0.4096
-36 1 4 -0.0550 0.0010
-36 1 5 5.6151 -0.0526
-36 1 6 5.6301 0.2046
-36 1 7 1.5969 0.1856
-36 1 8 2.0296 0.0555
-36 1 9 -0.5373 0.2405
-36 1 10 -7.5759 0.1076
-36 1 11 2.5674 0.4561
-36 1 12 -3.1697 0.1297
-36 2 1 3.4780 -0.2668
-36 2 2 -3.5309 -0.2844
-36 2 3 3.3918 0.1710
-36 2 4 -4.8888 -0.1015
-36 2 5 3.0346 0.1864
-36 2 6 -2.7505 -0.0467
-36 2 7 -2.9826 0.0949
-36 2 8 -0.7996 0.0124
-36 2 9 -7.5607 -0.0518
-36 2 10 -3.3397 0.1025
-36 2 11 0.0081 -0.1721
-36 2 12 -4.6918 0.5059
-36 3 1 -0.2061 -0.4438
-36 3 2 -6.9867 -0.3865
-36 3 3 2.4940 -0.0915
-36 3 4 -8.1368 -0.0405
-36 3 5 7.7968 0.2612
-36 3 6 0.5612 0.1142
-36 3 7 15.5380 -0.0027
-36 3 8 1.4447 0.0879
-36 3 9 4.1510 -0.1243
-36 3 10 -2.8517 -0.1254
-36 3 11 -2.9503 0.2408
-36 4 1 1.0395 0.0117
-36 4 2 -0.6993 -0.2017
-36 4 3 7.1636 -0.3909
-36 4 4 -3.2131 -0.4156
-36 4 5 2.0923 -0.0321
-36 4 6 -2.9649 -0.3257
-36 4 7 -2.0592 0.1626
-36 4 8 1.0526 -0.1826
-36 4 9 3.3417 -0.0799
-36 4 10 -4.7515 -0.2687
-36 5 1 -0.8253 0.1790
-36 5 2 -0.8510 -0.3200
-36 5 3 0.2672 -0.3339
-36 5 4 -0.7412 -0.1663
-36 5 5 0.7143 -0.6125
-36 5 6 -1.6924 0.3702
-36 5 7 7.3060 -0.0123
-36 5 8 -0.1279 0.5204
-36 5 9 3.4751 0.0426
-36 6 1 -3.4130 0.3543
-36 6 2 -1.1517 -0.6700
-36 6 3 12.6771 -0.0689
-36 6 4 1.4791 -0.6444
-36 6 5 3.0565 -0.8031
-36 6 6 -1.8318 -0.6139
-35 0 2 1.7117 -0.7149
-35 0 4 -0.9986 -0.3258
-35 0 6 0.6623 0.0373
-35 0 8 6.6999 -0.4566
-35 0 10 -5.9313 -0.5298
-35 0 12 -8.8300 -0.3203
-35 0 14 -6.1134 -0.3106
-35 1 1 1.7993 0.4616
-35 1 2 -1.9652 0.2490
-35 1 3 6.3726 0.3130
-35 1 4 -0.3373 -0.2596
-35 1 5 2.5741 0.0621
-35 1 6 1.2871 -0.2315
-35 1 7 5.0345 0.0609
-35 1 8 9.0930 0.1455
-35 1 9 8.2992 -0.0989
-35 1 10 8.3304 -0.0408
-35 1 11 3.3499 -0.4216
-35 1 12 0.5665 0.0259
-35 1 13 0.4314 -0.5345
-35 1 14 -0.2306 0.2442
-35 2 1 0.5242 0.0538
-35 2 2 3.3495 -0.2063
-35 2 3 3.5882 -0.1883
-35 2 4 -6.7366 -0.0613
-35 2 5 3.3954 -0.0986
-35 2 6 -12.9545 -0.2522
-35 2 7 -1.3782 -0.0881
-35 2 8 -8.3887 -0.0896
-35 2 9 6.5807 -0.0646
-35 2 10 -0.1051 -0.0247
-35 2 11 7.4455 -0.1014
-35 2 12 1.3727 -0.5063
-35 2 13 0.3292 0.0652
-35 2 14 -1.5766 -0.4338
-35 3 1 -0.9349 0.1665
-35 3 2 -0.4558 -0.0236
-35 3 3 -1.6265 0.1293
-35 3 4 -2.8684 -0.2448
-35 3 5 2.3069 0.2771
-35 3 6 -0.2627 -0.2326
-35 3 7 0.2996 0.1610
-35 3 8 4.6103 -0.3074
-35 3 9 5.5164 0.1486
-35 3 10 0.3626 0.0275
-35 3 11 5.9804 -0.0973
-35 3 12 1.1645 0.0823
-35 3 13 0.8112 -0.2596
-35 4 1 3.2176 0.3154
-35 4 2 -0.2566 0.5043
-35 4 3 5.4971 0.2575
-35 4 4 1.8756 0.1356
-35 4 5 2.1903 -0.2287
-35 4 6 -7.6145 -0.0106
-35 4 7 -3.3807 -0.3605
-35 4 8 -10.9920 0.1869
-35 4 9 -2.6517 -0.0585
-35 4 10 -2.4870 0.1456
-35 4 11 2.5612 0.0919
-35 4 12 -6.1966 0.2011
-35 4 13 -2.4781 -0.2692
-35 5 1 2.6586 0.3310
-35 5 2 -7.2742 0.2063
-35 5 3 4.5413 0.5106
-35 5 4 -9.9670 0.4458
-35 5 5 4.0917 0.4411
-35 5 6 6.9809 0.1599
-35 5 7 -3.5771 -0.0567
-35 5 8 0.6204 0.0068
-35 5 9 -2.6505 0.0508
-35 5 10 -0.4753 0.0650
-35 5 11 -1.3665 0.5234
-35 6 1 -7.5834 0.4344
-35 6 2 4.1031 -0.8143
-35 6 3 -0.9891 0.5512
-35 6 4 -7.1244 0.1828
-35 6 5 5.2837 0.6446
-35 6 6 -12.2507 0.5881
-35 6 7 0.5675 -0.0139
-35 6 8 -8.0511 0.0658
-35 6 9 -4.3169 -0.8771
-35 6 10 2.3626 -0.1642
-35 7 1 0.9837 0.0805
-35 7 2 0.0971 -0.0559
-35 7 3 -2.1218 0.3015
-35 7 4 -5.1184 -0.3737
-35 7 5 2.2976 0.4871
-35 7 6 4.7704 0.6230
-35 7 7 8.3600 0.8735
-35 8 1 -6.2171 0.0697
-35 8 2 0.4653 -0.1449
-34 0 2 -4.5203 0.0566
-34 0 4 -2.3104 -0.2783
-34 0 6 4.8992 0.0218
-34 0 8 -2.5338 0.0191
-34 0 10 -2.1632 0.1381
-34 0 12 -2.4458 0.3161
-34 0 14 0.0891 0.1581
-34 0 16 0.8013 0.0365
-34 1 1 -4.7610 0.0861
-34 1 2 0.7117 0.3465
-34 1 3 -1.3464 0.1861
-34 1 4 -4.6673 0.2732
-34 1 5 5.3854 -0.0058
-34 1 6 -0.5539 0.0411
-34 1 7 -1.5897 0.2680
-34 1 8 -0.6157 0.0689
-34 1 9 1.0746 0.2068
-34 1 10 -3.5022 0.1668
-34 1 11 8.8090 0.2287
-34 1 12 -0.9799 -0.0369
-34 1 13 6.5277 0.5162
-34 1 14 0.8459 -0.2107
-34 1 15 1.5083 0.1243
-34 1 16 -1.5351 -0.2850
-34 2 1 0.3263 -0.3631
-34 2 2 3.8767 -0.0284
-34 2 3 0.9036 0.0076
-34 2 4 1.6970 -0.0707
-34 2 5 1.1965 0.1705
-34 2 6 -2.0699 0.1005
-34 2 7 -6.1277 0.2371
-34 2 8 -4.2965 -0.0950
-34 2 9 -13.0116 0.1545
-34 2 10 -4.4854 0.0632
-34 2 11 -0.9580 -0.0267
-34 2 12 -1.6463 0.3001
-34 2 13 2.3784 -0.0741
-34 2 14 1.8507 0.2663
-34 2 15 0.7029 0.0369
-34 2 16 0.0443 0.1885
-34 3 1 -5.4492 -0.2150
-34 3 2 -6.0222 0.0548
-34 3 3 -1.2811 -0.1620
-34 3 4 -5.8171 0.0451
-34 3 5 7.8410 0.0885
-34 3 6 -0.7147 0.1574
-34 3 7 15.3522 -0.0201
-34 3 8 2.9326 0.2844
-34 3 9 1.9802 -0.1335
-34 3 10 -1.7621 0.0175
-34 3 11 -1.4891 0.0880
-34 3 12 -1.8527 0.0754
-34 3 13 2.6338 0.0275
-34 3 14 3.1347 0.2756
-34 3 15 1.2687 0.0382
-34 4 1 -3.6587 -0.0449
-34 4 2 -3.6854 0.0950
-34 4 3 1.9850 -0.0389
-34 4 4 -5.8673 -0.0338
-34 4 5 -0.2066 0.2060
-34 4 6 -0.1224 -0.1742
-34 4 7 -1.8608 0.2261
-34 4 8 0.7944 -0.0289
-34 4 9 -0.3949 0.0393
-34 4 10 -2.4559 -0.0931
-34 4 11 -6.2691 -0.0071
-34 4 12 -0.2013 -0.2185
-34 4 13 -4.8612 0.1173
-34 4 14 -1.1053 0.1809
-34 4 15 -0.1738 0.0502
-34 5 1 -2.0294 0.1510
-34 5 2 6.0250 -0.5684
-34 5 3 -4.0485 -0.2025
-34 5 4 -3.9421 -0.2341
-34 5 5 1.0559 -0.2924
-34 5 6 -7.5616 0.1217
-34 5 7 9.2485 0.1468
-34 5 8 1.6396 0.3356
-34 5 9 2.6939 -0.1310
-34 5 10 1.2006 0.2149
-34 5 11 1.2608 -0.3842
-34 5 12 5.4620 -0.1123
-34 5 13 -1.5374 -0.3189
-34 5 14 7.0104 0.0790
-34 6 1 -4.2757 -0.0584
-34 6 2 -0.5587 -0.4042
-34 6 3 9.0254 0.0719
-34 6 4 1.9204 -0.5718
-34 6 5 -4.2229 -0.4493
-34 6 6 -2.5880 -0.3226
-34 6 7 -3.7635 -0.4435
-34 6 8 -4.2855 0.0199
-34 6 9 7.4186 0.0623
-34 6 10 2.5341 0.1398
-34 6 11 -4.5522 -0.1255
-34 6 12 6.3744 -0.3448
-34 7 1 -5.1452 0.1843
-34 7 2 6.5588 -0.3003
-34 7 3 1.3169 0.6024
-34 7 4 -3.5918 -0.5022
-34 7 5 6.5527 0.2760
-34 7 6 3.4664 -0.9622
-34 7 7 7.4856 -0.4155
-34 7 8 6.7308 -0.0835
-34 7 9 12.8275 -0.1834
-34 7 10 -0.2759 0.7117
-34 8 1 -0.6090 -0.2090
-34 8 2 -2.0510 0.2911
-34 8 3 2.4013 -0.3847
-34 8 4 -2.0109 0.0171
-34 8 5 5.3178 0.1595
-34 8 6 -5.4506 -0.4166
-34 8 7 -13.4724 -0.2093
-34 9 1 0.6248 -0.2122
-33 0 2 5.7552 0.2898
-33 0 4 -3.2998 0.2046
-33 0 6 1.9057 -0.0151
-33 0 8 8.1502 -0.0829
-33 0 10 -7.0710 -0.1050
-33 0 12 -11.4499 -0.1073
-33 0 14 -8.5546 -0.0828
-33 0 16 -0.0694 -0.0637
-33 0 18 2.5913 -0.3058
-33 1 1 -1.3004 -0.4267
-33 1 2 0.0412 0.0838
-33 1 3 1.2703 0.0456
-33 1 4 2.3670 0.0887
-33 1 5 -2.8346 -0.1265
-33 1 6 1.5862 -0.2076
-33 1 7 -2.5618 -0.0158
-33 1 8 8.9998 -0.0895
-33 1 9 -2.7273 0.0007
-33 1 10 6.9390 -0.0191
-33 1 11 -0.4564 -0.2530
-33 1 12 0.2568 0.0619
-33 1 13 1.2673 -0.2312
-33 1 14 -0.0584 0.1997
-33 1 15 1.1901 -0.1314
-33 1 16 -2.3761 0.2929
-33 1 17 -1.0424 -0.1025
-33 1 18 -5.5189 0.1497
-33 2 1 -1.7065 0.0367
-33 2 2 6.2616 0.1885
-33 2 3 4.4092 -0.3982
-33 2 4 -2.7443 0.2264
-33 2 5 9.2201 -0.2266
-33 2 6 -9.0754 0.0436
-33 2 7 3.7863 -0.2285
-33 2 8 -2.5941 0.0839
-33 2 9 2.0827 -0.1422
-33 2 10 0.5980 0.0834
-33 2 11 1.6532 0.0068
-33 2 12 -0.2996 -0.1533
-33 2 13 -0.1747 0.0013
-33 2 14 -0.8075 -0.2056
-33 2 15 -0.4217 -0.0791
-33 2 16 3.6711 -0.0348
-33 2 17 3.6566 0.1219
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35 2 8 -1.9466 0.1762
35 2 9 2.1498 -0.5831
35 2 10 -11.3722 0.3387
35 2 11 -0.4956 0.2541
35 2 12 -3.2700 -0.2866
35 2 13 -0.0475 -0.0090
35 2 14 -1.6545 0.3711
35 3 0 -1.4548 0.0750
35 3 1 1.7130 -0.0300
35 3 2 -3.0779 0.2678
35 3 3 11.3458 -0.0850
35 3 4 -2.4672 0.0935
35 3 5 3.9742 -0.0414
35 3 6 -0.7579 -0.1174
35 3 7 4.6267 0.3438
35 3 8 6.1742 -0.3123
35 3 9 -0.4680 0.3488
35 3 10 3.4476 0.3328
35 3 11 -5.6050 -0.1544
35 3 12 -1.2035 0.2083
35 3 13 -2.2636 0.1919
35 4 0 -1.5436 0.1427
35 4 1 -1.8210 0.1498
35 4 2 -1.9558 -0.2133
35 4 3 -7.5321 0.2952
35 4 4 -3.3860 0.0526
35 4 5 -2.5109 -0.1494
35 4 6 -4.9862 0.4153
35 4 7 1.3949 -0.3809
35 4 8 3.8934 0.2835
35 4 9 2.5182 0.2237
35 4 10 1.7086 0.0700
35 4 11 -5.9954 0.2307
35 4 12 -1.8597 0.2067
35 5 0 -1.9005 0.2386
35 5 1 6.3881 -0.1822
35 5 2 -0.4995 0.1799
35 5 3 12.0656 -0.3242
35 5 4 -1.1529 0.2389
35 5 5 -3.4669 0.1422
35 5 6 -1.2468 0.0669
35 5 7 -10.3345 0.0134
35 5 8 -4.4534 0.1271
35 5 9 -6.9073 -0.1344
35 5 10 7.2250 0.1018
35 5 11 0.5048 0.1515
35 6 0 0.3102 -0.3699
35 6 1 7.1473 -0.0171
35 6 2 -0.9180 -0.1389
35 6 3 -3.1958 0.0234
35 6 4 -9.0344 -0.0470
35 6 5 -0.5814 -0.2938
35 6 6 0.6680 0.0880
35 6 7 -0.0996 -0.2181
35 6 9 1.5414 -0.0485
35 6 10 -7.1927 0.2278
35 7 0 -7.4049 0.2009
35 8 0 -3.3597 -0.2755
35 8 1 2.4530 0.1437
36 0 0 -4.6898 0.4971
36 0 2 -4.7456 -0.4873
36 0 4 -1.9335 0.1627
36 0 6 -3.0731 0.4390
36 0 8 -1.3029 -0.2169
36 0 10 4.4780 -0.5354
36 0 12 -4.0959 0.0393
36 1 0 0.8266 0.2457
36 1 1 0.2809 -0.1657
36 1 2 -0.9592 -0.0173
36 1 3 -0.8997 -0.0300
36 1 4 2.5829 0.0218
36 1 5 -1.2776 0.2470
36 1 6 1.5546 0.2069
36 1 7 -5.7774 0.2069
36 1 8 -3.0829 0.4056
36 1 9 2.2028 -0.6438
36 1 10 -3.4994 0.4049
36 1 11 6.4671 0.0735
36 1 12 5.2163 -0.4830
36 2 0 -0.8352 -0.0465
36 2 1 -1.5049 -0.1296
36 2 2 -8.9608 0.3017
36 2 3 5.0117 -0.0697
36 2 4 -4.3579 0.2486
36 2 5 5.0840 0.1040
36 2 6 1.4146 0.1763
36 2 7 -1.3690 0.3984
36 2 8 -1.6923 -0.4539
36 2 9 -3.4685 0.4039
36 2 10 -1.3464 -0.0803
36 2 11 -3.3612 -0.4504
36 2 12 -2.5280 0.8412
36 3 0 2.4748 0.1664
36 3 1 -2.3205 0.0481
36 3 2 0.3112 -0.0931
36 3 3 -5.9695 0.2498
36 3 4 -3.6209 -0.0316
36 3 5 4.8206 0.1614
36 3 6 -2.2001 0.1964
36 3 7 5.4631 -0.1243
36 3 8 -1.8587 0.5308
36 3 9 10.3155 -0.1346
36 3 10 4.0050 -0.1548
36 3 11 7.6154 0.2190
36 4 0 0.8708 0.0049
36 4 1 5.2170 -0.2565
36 4 2 -1.5196 0.0535
36 4 3 2.2728 -0.0724
36 4 4 -4.8527 0.0888
36 4 5 -5.3384 0.0103
36 4 6 -1.8769 0.0280
36 4 7 -4.1649 0.3528
36 4 8 -3.0658 0.0638
36 4 9 -5.8945 0.0479
36 4 10 0.9506 0.1166
36 5 0 -5.8681 0.1180
36 5 1 -0.0094 0.2219
36 5 2 5.6004 -0.2202
36 5 3 8.9497 0.1193
36 5 4 10.2651 -0.1295
36 5 5 12.6456 -0.2744
36 5 6 -0.2550 0.4885
36 5 7 -3.3839 -0.2826
36 5 8 -1.5830 0.1281
36 6 0 -5.3795 -0.2038
36 6 1 -0.1372 -0.7087
36 6 2 -14.8793 0.7271
36 6 3 -5.9370 -0.4325
36 6 4 -2.2406 -0.1779
36 6 5 0.5017 0.2630
36 6 6 7.2919 -0.7612
37 0 0 -1.6357 0.4223
37 0 2 -2.0766 -0.0212
37 0 4 2.5776 -0.3725
37 0 6 2.9669 -0.1265
37 0 8 -0.2230 0.1014
37 0 10 -4.4476 0.2100
37 1 0 4.5029 -0.1563
37 1 1 2.5266 0.0243
37 1 2 0.3051 -0.0073
37 1 3 4.4784 -0.2290
37 1 4 -2.8689 -0.1819
37 1 5 0.6802 -0.7595
37 1 6 3.5971 0.0454
37 1 7 1.0908 -0.2869
37 1 8 1.7259 -0.4614
37 1 9 -2.6490 0.7578
37 1 10 -2.2573 -0.5916
37 2 0 0.0376 0.1394
37 2 1 -1.0013 -0.0800
37 2 2 4.1041 0.0532
37 2 3 -1.4365 0.1048
37 2 4 -1.6442 -0.1730
37 2 5 1.5860 0.1411
37 2 6 -0.0057 -0.3116
37 2 7 3.7523 -0.4874
37 2 8 1.1797 0.3323
37 2 9 5.7664 -0.6901
37 3 0 1.7181 -0.0137
37 3 1 3.8344 -0.0372
37 3 2 -2.3638 0.1527
37 3 3 6.6662 -0.0776
37 3 4 -0.5639 0.0347
37 3 5 -1.3013 -0.0854
37 3 6 -2.5610 -0.3859
37 3 7 1.5710 0.3965
37 3 8 1.4687 -0.4930
37 4 0 -0.9958 0.2368
37 4 1 -3.6227 0.2803
37 4 2 2.3731 -0.3974
37 4 3 -1.8301 0.2784
37 4 4 -1.1818 -0.1566
37 4 5 3.5600 -0.1907
37 4 6 -2.4646 0.3157
37 4 7 3.5153 -0.5828
37 5 0 -2.6009 0.5648
37 5 1 3.2158 -0.1288
37 5 2 -4.1095 0.5267
37 5 3 1.3294 -0.1763
37 5 4 2.7369 0.1060
38 0 0 0.3571 0.1359
38 0 2 -2.9568 -0.5451
38 0 4 -2.8309 0.2106
38 0 6 0.1272 0.5340
38 1 0 0.6505 0.0323
38 1 1 2.6468 -0.4025
38 1 2 4.0023 0.0249
38 1 3 -1.7790 0.2533
38 1 4 -0.3292 -0.0578
38 1 5 -2.2906 0.5109
38 1 6 -1.9399 0.1605
38 2 0 -0.9957 -0.4139
38 2 1 -1.1890 -0.0148
38 2 2 -4.4327 0.0975
38 2 3 3.9358 -0.0736
38 2 4 0.4648 0.3624
38 2 5 1.2533 0.2416
38 3 0 2.4307 0.0705
38 3 1 -5.0677 0.3034
38 3 2 1.5659 -0.2267
38 3 3 -4.1936 0.4131
0 0 0 0.0 0.0
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0201(2) 0.0196(3) 0.0137(2) -0.0031(2) 0.00283(18) -0.0031(2)
Sn2 0.0234(2) 0.0157(3) 0.0144(2) -0.0011(2) 0.00309(18) -0.0038(2)
Sn3 0.0188(2) 0.0174(3) 0.0135(2) -0.0005(2) 0.00112(17) -0.0011(2)
Sn4 0.0221(2) 0.0189(3) 0.0152(2) -0.0040(2) 0.00007(18) -0.0008(2)
Sn5 0.0219(2) 0.0183(3) 0.0149(2) -0.0006(2) 0.00197(18) -0.0008(2)
Sn6 0.0184(2) 0.0191(3) 0.0125(2) 0.0016(2) -0.00011(17) -0.0023(2)
Sn7 0.0218(2) 0.0235(3) 0.0150(2) -0.0028(2) -0.00073(18) -0.0008(2)
Sn8 0.0173(2) 0.0219(3) 0.0159(2) -0.0003(2) 0.00058(18) 0.0000(2)
C1 0.031(4) 0.016(4) 0.011(3) -0.002(3) 0.002(3) -0.010(3)
C2 0.037(4) 0.022(5) 0.025(4) -0.005(4) 0.006(3) -0.001(4)
C3 0.044(5) 0.025(5) 0.025(4) 0.004(4) -0.007(3) 0.008(4)
C4 0.058(6) 0.030(5) 0.018(4) 0.001(4) -0.002(4) -0.007(5)
C5 0.037(4) 0.034(5) 0.020(4) 0.005(4) 0.004(3) -0.020(4)
C6 0.028(4) 0.032(5) 0.025(4) -0.005(4) -0.004(3) -0.004(4)
C7 0.016(3) 0.018(4) 0.023(4) -0.003(3) 0.005(3) -0.003(3)
C8 0.026(4) 0.026(5) 0.015(3) 0.004(3) -0.002(3) -0.001(4)
C9 0.032(4) 0.012(4) 0.030(4) 0.002(3) 0.004(3) -0.004(4)
C10 0.035(4) 0.023(5) 0.029(4) -0.007(4) 0.004(3) -0.007(4)
C11 0.030(4) 0.024(5) 0.023(4) -0.001(3) 0.000(3) -0.004(4)
C12 0.027(4) 0.013(4) 0.025(4) 0.007(3) 0.002(3) 0.003(3)
C13 0.020(3) 0.015(4) 0.019(3) 0.006(3) 0.003(3) -0.005(3)
C14 0.027(4) 0.021(4) 0.018(3) 0.007(3) 0.000(3) -0.004(3)
C15 0.040(4) 0.027(5) 0.013(3) 0.002(3) -0.002(3) 0.007(4)
C16 0.048(5) 0.024(5) 0.020(4) 0.001(3) -0.010(3) -0.010(4)
C17 0.024(4) 0.028(5) 0.027(4) 0.002(4) -0.008(3) 0.000(4)
C18 0.021(4) 0.016(4) 0.028(4) 0.000(3) 0.006(3) 0.002(3)
C19 0.024(4) 0.025(4) 0.015(3) -0.009(3) -0.008(3) 0.001(3)
C20 0.031(4) 0.034(5) 0.021(4) -0.006(4) 0.001(3) 0.004(4)
C21 0.033(4) 0.042(6) 0.030(4) -0.014(4) 0.003(3) 0.008(4)
C22 0.040(5) 0.019(5) 0.037(5) -0.008(4) -0.006(4) 0.013(4)
C23 0.039(5) 0.022(5) 0.037(5) 0.006(4) 0.000(4) -0.003(4)
C24 0.028(4) 0.020(4) 0.025(4) -0.003(3) 0.002(3) -0.003(4)
C25 0.023(4) 0.024(4) 0.020(4) 0.001(3) 0.002(3) 0.006(3)
C26 0.019(4) 0.022(4) 0.027(4) -0.002(3) 0.000(3) 0.003(3)
C27 0.037(4) 0.036(5) 0.019(4) -0.008(4) -0.011(3) 0.005(4)
C28 0.052(5) 0.041(6) 0.016(4) 0.004(4) 0.002(3) 0.009(5)
C29 0.050(5) 0.026(5) 0.027(4) 0.001(4) -0.006(4) 0.004(4)
C30 0.037(4) 0.018(4) 0.022(4) -0.002(3) 0.000(3) -0.001(4)
C31 0.025(4) 0.013(4) 0.020(3) 0.003(3) 0.003(3) 0.001(3)
C32 0.035(4) 0.033(5) 0.024(4) 0.001(4) 0.010(3) 0.007(4)
C33 0.031(4) 0.037(6) 0.037(5) 0.008(4) 0.009(4) 0.018(4)
C34 0.058(6) 0.026(5) 0.021(4) 0.004(4) 0.015(4) 0.009(5)
C35 0.062(5) 0.020(4) 0.005(3) -0.001(3) 0.001(3) -0.008(4)
C36 0.039(4) 0.018(4) 0.021(4) 0.002(3) -0.004(3) -0.007(4)
C37 0.023(4) 0.022(4) 0.021(4) 0.001(3) 0.008(3) 0.000(3)
C38 0.039(5) 0.020(5) 0.036(4) 0.000(4) -0.008(4) -0.007(4)
C39 0.056(6) 0.041(6) 0.057(6) 0.011(5) -0.037(5) 0.001(5)
C40 0.073(7) 0.028(6) 0.049(6) 0.011(5) -0.023(5) 0.009(5)
C41 0.058(6) 0.022(5) 0.050(6) 0.000(4) 0.006(5) 0.004(5)
C42 0.037(5) 0.023(5) 0.045(5) -0.003(4) 0.013(4) -0.003(4)
C43 0.017(3) 0.020(4) 0.015(3) -0.003(3) -0.001(3) 0.011(3)
C44 0.027(4) 0.020(4) 0.024(4) 0.001(3) 0.007(3) -0.001(3)
C45 0.034(4) 0.021(4) 0.025(4) -0.012(3) 0.001(3) 0.001(4)
C46 0.031(4) 0.031(5) 0.018(3) -0.007(4) -0.005(3) 0.009(4)
C47 0.035(4) 0.030(5) 0.021(4) 0.000(4) 0.003(3) 0.008(4)
C48 0.027(4) 0.019(4) 0.021(4) -0.001(3) -0.001(3) 0.001(3)
C49 0.014(3) 0.018(4) 0.033(4) -0.004(3) 0.003(3) -0.004(3)
C50 0.021(4) 0.028(5) 0.016(3) 0.004(3) -0.001(3) -0.005(4)
C51 0.027(4) 0.024(5) 0.060(6) 0.002(5) -0.001(4) -0.001(4)
C52 0.022(4) 0.021(5) 0.059(6) -0.007(4) 0.016(4) 0.000(4)
C53 0.056(5) 0.034(6) 0.025(4) -0.008(4) 0.015(4) -0.009(5)
C54 0.037(4) 0.025(5) 0.020(4) -0.005(3) 0.007(3) -0.009(4)
C55 0.024(4) 0.023(4) 0.015(3) -0.001(3) 0.000(3) -0.004(3)
C56 0.022(4) 0.028(5) 0.019(3) -0.003(3) 0.006(3) 0.000(3)
C57 0.035(4) 0.035(5) 0.012(3) 0.004(3) -0.007(3) 0.002(4)
C58 0.044(5) 0.028(5) 0.017(4) 0.000(3) 0.010(3) 0.005(4)
C59 0.028(4) 0.022(4) 0.032(4) 0.006(4) 0.007(3) 0.006(4)
C60 0.028(4) 0.023(4) 0.019(4) 0.004(3) 0.002(3) -0.002(4)
C61 0.034(4) 0.034(5) 0.009(3) -0.003(3) -0.003(3) 0.001(4)
C62 0.031(4) 0.045(6) 0.022(4) 0.002(4) -0.008(3) 0.007(4)
C63 0.043(5) 0.068(8) 0.038(5) -0.015(5) -0.015(4) 0.010(6)
C64 0.068(7) 0.043(7) 0.048(6) -0.008(5) -0.037(5) 0.025(6)
C65 0.065(6) 0.025(5) 0.045(5) 0.007(4) -0.016(5) 0.001(5)
C66 0.051(5) 0.027(5) 0.026(4) -0.004(4) -0.014(4) -0.005(4)
C67 0.036(4) 0.026(5) 0.025(4) -0.004(4) -0.002(3) 0.002(4)
C68 0.077(7) 0.032(6) 0.041(5) 0.006(5) -0.023(5) -0.027(5)
C69 0.107(10) 0.071(9) 0.062(7) 0.019(7) -0.032(7) -0.050(8)
C70 0.116(10) 0.041(7) 0.070(8) 0.012(6) -0.039(7) -0.035(7)
C71 0.063(6) 0.050(7) 0.047(6) -0.017(5) -0.019(5) -0.008(6)
C72 0.047(5) 0.040(6) 0.030(4) -0.011(4) 0.001(4) -0.010(5)
O1 0.028(3) 0.041(4) 0.071(4) -0.005(3) 0.014(3) 0.006(3)
O2 0.046(4) 0.061(5) 0.051(4) -0.001(4) 0.012(3) -0.010(4)
O3 0.066(4) 0.055(5) 0.048(4) -0.003(4) 0.008(3) -0.011(4)
O4 0.049(4) 0.047(4) 0.058(4) -0.016(3) 0.018(3) 0.001(3)
O5 0.028(3) 0.078(6) 0.090(6) -0.043(5) 0.009(3) -0.003(4)
O6 0.043(4) 0.044(4) 0.081(5) 0.007(4) 0.011(3) -0.006(3)
O7 0.035(3) 0.047(4) 0.044(3) 0.005(3) -0.007(3) 0.000(3)
O8 0.032(3) 0.086(6) 0.038(3) -0.013(4) -0.002(3) 0.008(4)
C73 0.043(7) 0.033(8) 0.054(9) -0.024(7) 0.013(6) -0.014(7)
C74 0.049(8) 0.020(7) 0.060(9) 0.000(6) 0.011(6) -0.020(6)
C75 0.049(10) 0.060(9) 0.051(8) 0.008(7) 0.008(6) 0.022(9)
C76 0.050(7) 0.080(9) 0.038(6) 0.005(7) 0.014(6) 0.010(8)
C77 0.036(8) 0.098(11) 0.043(9) -0.040(8) 0.014(6) 0.002(8)
C78 0.029(6) 0.071(9) 0.045(7) -0.017(7) 0.018(6) 0.011(7)
C79 0.016(5) 0.042(8) 0.042(6) 0.002(6) -0.005(5) -0.009(6)
C80 0.020(6) 0.033(7) 0.035(6) 0.008(6) 0.011(5) 0.006(6)
C81 0.045(7) 0.060(8) 0.058(7) -0.016(7) 0.014(6) -0.003(7)
C82 0.040(7) 0.051(7) 0.053(6) 0.007(6) 0.020(6) 0.021(6)
C83 0.026(6) 0.056(8) 0.062(8) 0.008(7) 0.004(6) -0.013(6)
C84 0.023(6) 0.060(9) 0.060(10) 0.003(8) 0.005(6) -0.013(7)
C85 0.039(7) 0.032(7) 0.034(6) 0.006(6) 0.005(5) -0.014(6)
C86 0.030(7) 0.065(9) 0.046(8) 0.012(7) 0.016(6) 0.005(7)
C87 0.033(7) 0.072(9) 0.051(7) -0.002(7) 0.020(6) 0.006(7)
C88 0.038(7) 0.078(11) 0.058(8) -0.022(9) 0.009(6) -0.024(9)
Li1 0.035(8) 0.030(9) 0.044(8) -0.012(7) 0.008(6) 0.000(7)
O9 0.028(3) 0.024(3) 0.056(4) 0.000(3) 0.003(3) 0.004(3)
O10 0.027(3) 0.037(4) 0.055(4) 0.003(3) -0.003(3) 0.003(3)
O11 0.025(3) 0.037(4) 0.048(4) 0.004(3) 0.005(2) 0.001(3)
O12 0.027(3) 0.039(4) 0.045(3) 0.000(3) 0.002(2) 0.002(3)
O13 0.025(3) 0.036(4) 0.044(3) -0.005(3) -0.002(2) 0.006(3)
O14 0.026(3) 0.027(3) 0.037(3) -0.004(3) 0.002(2) -0.002(3)
O15 0.026(3) 0.030(3) 0.030(3) 0.007(3) 0.003(2) 0.003(3)
O16 0.030(3) 0.044(4) 0.035(3) -0.003(3) 0.002(2) 0.005(3)
C89 0.040(5) 0.032(6) 0.069(7) -0.012(5) -0.004(5) -0.011(5)
C90 0.038(5) 0.043(6) 0.065(6) 0.011(5) -0.012(4) -0.014(5)
C91 0.041(5) 0.044(6) 0.050(6) 0.015(5) 0.005(4) 0.007(5)
C92 0.039(5) 0.055(7) 0.047(6) 0.003(5) 0.002(4) -0.008(5)
C93 0.031(4) 0.037(6) 0.041(5) -0.008(4) -0.001(4) 0.010(4)
C94 0.037(5) 0.037(6) 0.045(5) -0.001(4) 0.006(4) 0.003(4)
C95 0.035(5) 0.034(6) 0.044(5) 0.004(4) -0.002(4) 0.010(4)
C96 0.031(5) 0.042(6) 0.053(6) -0.009(5) -0.009(4) 0.013(5)
C97 0.031(4) 0.024(5) 0.056(6) -0.008(4) -0.004(4) 0.006(4)
C98 0.031(4) 0.026(5) 0.046(5) 0.009(4) -0.006(4) 0.009(4)
C99 0.026(4) 0.039(5) 0.025(4) -0.002(4) -0.003(3) -0.001(4)
C100 0.021(4) 0.030(5) 0.035(4) -0.001(4) -0.003(3) 0.000(4)
C101 0.029(4) 0.020(5) 0.039(5) 0.005(4) 0.003(3) -0.005(4)
C102 0.028(4) 0.040(6) 0.035(5) 0.007(4) 0.004(3) -0.001(4)
C103 0.033(4) 0.055(7) 0.024(4) -0.013(4) -0.003(3) 0.009(4)
C104 0.031(4) 0.043(6) 0.043(5) -0.016(4) 0.006(4) -0.001(4)
Li2 0.029(7) 0.029(8) 0.039(8) 0.003(7) 0.004(6) 0.000(6)
C76A 0.051(11) 0.073(12) 0.039(10) -0.002(10) 0.012(9) 0.010(11)
C75A 0.042(13) 0.063(11) 0.033(9) 0.004(9) 0.005(8) 0.024(11)
C78A 0.053(11) 0.075(12) 0.067(12) -0.007(11) 0.035(11) 0.012(12)
C77A 0.043(10) 0.095(11) 0.047(10) -0.026(10) 0.027(8) 0.010(10)
C73A 0.050(11) 0.036(12) 0.071(13) -0.018(10) 0.001(11) -0.016(10)
C79A 0.036(9) 0.057(10) 0.046(9) 0.002(9) 0.011(8) 0.006(9)
C74A 0.062(11) 0.037(12) 0.076(13) -0.014(10) 0.008(10) -0.024(10)
C80A 0.024(10) 0.056(12) 0.043(10) 0.007(10) -0.001(9) 0.001(10)
C88A 0.043(9) 0.072(11) 0.065(10) -0.008(10) 0.010(9) 0.005(10)
C87A 0.034(10) 0.074(13) 0.047(10) 0.027(11) 0.019(9) 0.026(12)
C82A 0.042(8) 0.062(8) 0.054(8) 0.003(7) 0.018(7) 0.011(7)
C81A 0.051(11) 0.069(11) 0.060(11) -0.030(10) 0.018(10) -0.009(11)
C84A 0.027(10) 0.053(11) 0.069(13) 0.010(11) 0.020(10) -0.017(10)
C83A 0.041(10) 0.059(11) 0.069(12) 0.007(11) 0.009(10) -0.016(10)
C86A 0.030(9) 0.077(11) 0.053(10) 0.019(9) 0.019(8) 0.000(9)
C85A 0.038(10) 0.060(12) 0.053(10) 0.010(10) 0.021(9) -0.011(10)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
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_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
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)
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
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