#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:49:03 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128882.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_7128882
loop_
_publ_author_name
'Nier, Simon'
'Ringelband, Sven'
'Dehnen, Stefanie'
_publ_section_title
;
 Selective replacement of organosilicon units in the cluster
 [(PhSi)₄S₆] with coinage metal complex fragments.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10254
_journal_page_last               10257
_journal_paper_doi               10.1039/d1cc04264e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C91 H128 Cu3 Na6 O7 P3 S18 Si9, 2(C4 H8 O)'
_chemical_formula_sum            'C103 H152 Cu3 Na6 O10 P3 S18 Si9'
_chemical_formula_weight         2801.60
_chemical_name_systematic        Na2[(Me3PCu)(PhSi)3S6]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-29 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                107.582(3)
_cell_angle_beta                 115.295(3)
_cell_angle_gamma                99.475(3)
_cell_formula_units_Z            2
_cell_length_a                   19.0521(9)
_cell_length_b                   19.7933(8)
_cell_length_c                   21.5839(9)
_cell_measurement_reflns_used    74013
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      1.12
_cell_volume                     6595.4(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'IPDS II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86552
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.807
_diffrn_reflns_theta_min         1.384
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.8418
_exptl_absorpt_correction_T_min  0.8408
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         27877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+6.2245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21558
_reflns_number_total             27877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04264e2.cif
_cod_data_source_block           sr26_2_sq
_cod_depositor_comments
'Adding full bibliography for 7128881--7128882.cif.'
_cod_original_cell_volume        6595.4(5)
_cod_database_code               7128882
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C58(H58A,H58B), C59(H59A,H59B), C86(H86A,H86B), C21(H21A,
 H21B), C26(H26A,H26B), C52(H52B,H52A), C54(H54A,H54B), C25(H25A,H25B),
 C88(H88A,H88B), C55(H55A,H55B), C30(H30A,H30B), C53(H53A,H53B), C87(H87A,H87B),
  C85(H85A,H85B), C19(H19A,H19B), C23(H23A,H23B), C20(H20A,H20B), C56(H56A,
 H56B), C57(H57A,H57B), C24(H24A,H24B), C27(H27A,H27B), C29(H29A,H29B),
 C28(H28A,H28B), C100(H10A,H10B), C95(H95A,H95B), C83(H83A,H83B), C103(H10C,
 H10D), C92(H92A,H92B), C101(H10E,H10F), C102(H10G,H10H), C81(H81A,H81B),
 C93(H93A,H93B), C94(H94A,H94B), C84(H84A,H84B), C82(H82A,H82B)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C76(H76), C18(H18), C16(H16), C41(H41), C6(H6), C2(H2), C45(H45),
 C47(H47), C14(H14), C15(H15), C17(H17), C35(H35), C51(H51), C68(H68), C64(H64),
  C36(H36), C39(H39), C37(H37), C78(H78), C3(H3), C77(H77), C65(H65), C43(H43),
 C10(H10), C44(H44), C5(H5), C38(H38), C66(H66), C74(H74), C73(H73), C4(H4),
 C50(H50), C48(H48), C12(H12), C80(H80), C79(H79), C67(H67), C49(H49), C72(H72),
  C70(H70), C8(H8), C11(H11), C9(H9), C71(H71)
2.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C90(H90A,H90B,
 H90C), C62(H62A,H62B,H62C), C91(H91A,H91B,H91C), C33(H33A,H33B,H33C), C89(H89A,
 H89B,H89C), C61(H61A,H61B,H61C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79928(2) 0.75675(2) 0.12642(2) 0.02517(8) Uani 1 1 d . . . . .
Cu3 Cu 0.42636(2) 0.49696(2) 0.20872(2) 0.02481(8) Uani 1 1 d . . . . .
Cu2 Cu 0.48697(2) 0.79583(2) 0.15366(2) 0.02589(8) Uani 1 1 d . . . . .
S6 S 0.77935(4) 0.81304(4) -0.04494(4) 0.02540(14) Uani 1 1 d . . . . .
S2 S 0.89612(4) 0.74711(4) 0.08618(4) 0.02525(14) Uani 1 1 d . . . . .
S7 S 0.39596(4) 0.80596(4) 0.20161(4) 0.02503(14) Uani 1 1 d . . . . .
S8 S 0.58607(4) 0.74614(4) 0.21549(4) 0.02592(14) Uani 1 1 d . . . . .
S10 S 0.56850(4) 0.84151(4) 0.37393(4) 0.02504(14) Uani 1 1 d . . . . .
S3 S 0.66593(4) 0.73126(4) 0.02528(4) 0.02572(14) Uani 1 1 d . . . . .
S5 S 0.72890(4) 0.92751(4) 0.07749(4) 0.02700(15) Uani 1 1 d . . . . .
S1 S 0.84433(4) 0.87648(4) 0.22466(4) 0.02618(14) Uani 1 1 d . . . . .
S18 S 0.29810(4) 0.63399(4) 0.24850(4) 0.02713(15) Uani 1 1 d . . . . .
S4 S 0.93794(4) 0.94346(4) 0.13319(4) 0.02693(15) Uani 1 1 d . . . . .
S13 S 0.35943(4) 0.38724(4) 0.21215(4) 0.02694(15) Uani 1 1 d . . . . .
S15 S 0.33342(4) 0.52056(4) 0.11002(4) 0.02743(15) Uani 1 1 d . . . . .
S14 S 0.48914(4) 0.60321(4) 0.32616(4) 0.02710(15) Uani 1 1 d . . . . .
S16 S 0.32682(5) 0.51441(4) 0.34452(4) 0.02799(15) Uani 1 1 d . . . . .
S9 S 0.55376(4) 0.91315(4) 0.16054(4) 0.02570(14) Uani 1 1 d . . . . .
S17 S 0.18367(4) 0.44026(4) 0.14803(4) 0.02717(15) Uani 1 1 d . . . . .
S11 S 0.53618(4) 0.99221(4) 0.32172(4) 0.02696(15) Uani 1 1 d . . . . .
S12 S 0.71033(4) 0.93823(4) 0.33901(4) 0.02697(15) Uani 1 1 d . . . . .
P1 P 0.80046(5) 0.67070(4) 0.17387(4) 0.02704(16) Uani 1 1 d . . . . .
Si3 Si 0.69158(5) 0.81617(4) -0.00742(4) 0.02365(16) Uani 1 1 d . . . . .
Si5 Si 0.64588(5) 0.82959(4) 0.32475(4) 0.02356(16) Uani 1 1 d . . . . .
Si2 Si 0.89605(5) 0.83112(4) 0.04858(4) 0.02412(16) Uani 1 1 d . . . . .
Si1 Si 0.84719(5) 0.94429(4) 0.16922(4) 0.02323(15) Uani 1 1 d . . . . .
Si8 Si 0.38669(5) 0.61041(4) 0.33543(4) 0.02427(16) Uani 1 1 d . . . . .
Si4 Si 0.47721(5) 0.88338(4) 0.31164(4) 0.02290(15) Uani 1 1 d . . . . .
Si9 Si 0.24800(5) 0.53721(4) 0.14286(4) 0.02478(16) Uani 1 1 d . . . . .
P3 P 0.52636(5) 0.48216(4) 0.18323(5) 0.03125(17) Uani 1 1 d . . . . .
Si6 Si 0.61614(5) 0.97640(4) 0.27582(4) 0.02393(16) Uani 1 1 d . . . . .
Si7 Si 0.27357(5) 0.42031(4) 0.23672(4) 0.02426(16) Uani 1 1 d . . . . .
P2 P 0.39856(6) 0.71722(4) 0.03282(4) 0.03460(18) Uani 1 1 d . . . . .
Na6 Na 0.26074(7) 0.35314(6) 0.05410(6) 0.0306(2) Uani 1 1 d . . . . .
Na1 Na 1.01002(7) 0.87953(6) 0.24586(7) 0.0316(3) Uani 1 1 d . . . . .
Na4 Na 0.44508(7) 0.68039(6) 0.22621(7) 0.0310(3) Uani 1 1 d . . . . .
Na2 Na 0.66948(7) 0.83411(7) 0.16196(7) 0.0311(3) Uani 1 1 d . . . . .
Na3 Na 0.40278(7) 0.92610(7) 0.15825(6) 0.0316(3) Uani 1 1 d . . . . .
Na5 Na 0.48045(8) 0.47169(8) 0.35901(7) 0.0414(3) Uani 1 1 d . . . . .
O2 O 1.12220(14) 0.85205(12) 0.23978(13) 0.0399(5) Uani 1 1 d . . . . .
O1 O 1.10371(13) 1.00554(11) 0.32915(12) 0.0346(5) Uani 1 1 d . . . . .
O5 O 0.33318(14) 1.00806(12) 0.17562(12) 0.0372(5) Uani 1 1 d . . . . .
O4 O 0.34847(14) 0.91537(14) 0.03680(12) 0.0420(5) Uani 1 1 d . . . . .
O7 O 0.43711(15) 0.39300(12) 0.40694(14) 0.0431(6) Uani 1 1 d . . . . .
O3 O 1.03247(15) 0.86759(15) 0.35613(14) 0.0475(6) Uani 1 1 d . . . . .
O6 O 0.60872(14) 0.45897(14) 0.40080(14) 0.0456(6) Uani 1 1 d . . . . .
C13 C 0.96565(17) 0.83564(16) 0.00728(16) 0.0269(6) Uani 1 1 d . . . . .
C46 C 0.72922(18) 0.80584(16) 0.39154(15) 0.0264(6) Uani 1 1 d . . . . .
C7 C 0.59947(17) 0.81161(15) -0.09198(16) 0.0269(6) Uani 1 1 d . . . . .
C40 C 0.42307(17) 0.90550(16) 0.36625(15) 0.0254(6) Uani 1 1 d . . . . .
C42 C 0.38978(19) 0.99081(19) 0.44851(16) 0.0344(7) Uani 1 1 d . . . . .
H42 H 0.395692 1.040785 0.476695 0.041 Uiso 1 1 calc R U . . .
C76 C 0.19155(18) 0.26981(17) 0.20415(17) 0.0302(6) Uani 1 1 d . . . . .
H76 H 0.214685 0.256497 0.172928 0.036 Uiso 1 1 calc R U . . .
C69 C 0.16304(18) 0.55664(16) 0.07327(18) 0.0333(7) Uani 1 1 d . . . . .
C34 C 0.67635(17) 1.07688(16) 0.30581(16) 0.0267(6) Uani 1 1 d . . . . .
C18 C 0.9844(2) 0.77214(17) -0.01895(18) 0.0341(7) Uani 1 1 d . . . . .
H18 H 0.964450 0.728268 -0.013567 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0618(2) 0.83527(19) -0.06047(19) 0.0369(7) Uani 1 1 d . . . . .
H16 H 1.094059 0.834955 -0.084013 0.044 Uiso 1 1 calc R U . . .
C63 C 0.41385(18) 0.68987(16) 0.42480(16) 0.0281(6) Uani 1 1 d . . . . .
C41 C 0.43136(18) 0.97864(16) 0.40831(16) 0.0290(6) Uani 1 1 d . . . . .
H41 H 0.465512 1.020494 0.409653 0.035 Uiso 1 1 calc R U . . .
C6 C 0.89904(18) 1.10282(16) 0.20858(18) 0.0307(6) Uani 1 1 d . . . . .
H6 H 0.890762 1.088641 0.159159 0.037 Uiso 1 1 calc R U . . .
C2 C 0.89417(18) 1.06916(17) 0.30497(17) 0.0312(6) Uani 1 1 d . . . . .
H2 H 0.882462 1.032172 0.322097 0.037 Uiso 1 1 calc R U . . .
C1 C 0.88257(17) 1.04664(15) 0.23237(16) 0.0265(6) Uani 1 1 d . . . . .
C45 C 0.37109(19) 0.84562(17) 0.36458(17) 0.0317(6) Uani 1 1 d . . . . .
H45 H 0.363142 0.795358 0.335157 0.038 Uiso 1 1 calc R U . . .
C47 C 0.81322(19) 0.84433(18) 0.42447(19) 0.0351(7) Uani 1 1 d . . . . .
H47 H 0.829937 0.885716 0.414318 0.042 Uiso 1 1 calc R U . . .
C75 C 0.20826(18) 0.34569(17) 0.24526(17) 0.0287(6) Uani 1 1 d . . . . .
C14 C 0.99691(19) 0.89978(17) -0.00023(18) 0.0335(7) Uani 1 1 d . . . . .
H14 H 0.985253 0.944098 0.017844 0.040 Uiso 1 1 calc R U . . .
C15 C 1.0448(2) 0.89937(18) -0.0338(2) 0.0376(7) Uani 1 1 d . . . . .
H15 H 1.065919 0.943371 -0.038433 0.045 Uiso 1 1 calc R U . . .
C17 C 1.0320(2) 0.77160(18) -0.0530(2) 0.0390(7) Uani 1 1 d . . . . .
H17 H 1.044009 0.727495 -0.071096 0.047 Uiso 1 1 calc R U . . .
C35 C 0.69351(18) 1.09893(17) 0.25659(17) 0.0311(6) Uani 1 1 d . . . . .
H35 H 0.673678 1.062694 0.207061 0.037 Uiso 1 1 calc R U . . .
C51 C 0.7078(2) 0.74514(17) 0.40747(19) 0.0372(7) Uani 1 1 d . . . . .
H51 H 0.651093 0.717525 0.385728 0.045 Uiso 1 1 calc R U . . .
O10 O 1.1477(2) 0.6171(2) 0.4023(2) 0.0840(10) Uani 1 1 d . . . . .
C68 C 0.3594(2) 0.69186(18) 0.45273(18) 0.0361(7) Uani 1 1 d . . . . .
H68 H 0.307948 0.652100 0.426157 0.043 Uiso 1 1 calc R U . . .
C64 C 0.48836(19) 0.74951(16) 0.46548(16) 0.0302(6) Uani 1 1 d . . . . .
H64 H 0.526688 0.749169 0.448290 0.036 Uiso 1 1 calc R U . . .
C22 C 1.1821(2) 1.02167(18) 0.39362(17) 0.0356(7) Uani 1 1 d . . . . .
H22A H 1.200659 0.977531 0.386334 0.043 Uiso 1 1 calc R U . . .
H22B H 1.177958 1.034550 0.439700 0.043 Uiso 1 1 calc R U . . .
C36 C 0.73895(19) 1.17275(18) 0.27891(18) 0.0360(7) Uani 1 1 d . . . . .
H36 H 0.749686 1.186655 0.244533 0.043 Uiso 1 1 calc R U . . .
C39 C 0.70696(19) 1.13228(17) 0.37813(17) 0.0323(6) Uani 1 1 d . . . . .
H39 H 0.695931 1.119116 0.412711 0.039 Uiso 1 1 calc R U . . .
C37 C 0.76878(18) 1.22632(18) 0.35079(19) 0.0357(7) Uani 1 1 d . . . . .
H37 H 0.799955 1.276863 0.365835 0.043 Uiso 1 1 calc R U . . .
C78 C 0.1079(2) 0.23121(19) 0.2528(2) 0.0385(7) Uani 1 1 d . . . . .
H78 H 0.073562 0.192400 0.254902 0.046 Uiso 1 1 calc R U . . .
C3 C 0.9228(2) 1.14534(18) 0.35245(18) 0.0378(7) Uani 1 1 d . . . . .
H3 H 0.930847 1.160012 0.401845 0.045 Uiso 1 1 calc R U . . .
C77 C 0.14199(19) 0.21345(17) 0.20782(18) 0.0338(7) Uani 1 1 d . . . . .
H77 H 0.131395 0.162113 0.179115 0.041 Uiso 1 1 calc R U . . .
C65 C 0.5079(2) 0.80972(17) 0.53090(17) 0.0346(7) Uani 1 1 d . . . . .
H65 H 0.558687 0.850302 0.557386 0.041 Uiso 1 1 calc R U . . .
C58 C 0.2175(2) 1.04880(19) 0.14973(19) 0.0405(8) Uani 1 1 d . . . . .
H58A H 0.179201 1.013180 0.154509 0.049 Uiso 1 1 calc R U . . .
H58B H 0.186635 1.074420 0.120315 0.049 Uiso 1 1 calc R U . . .
C43 C 0.3407(2) 0.9311(2) 0.44739(17) 0.0356(7) Uani 1 1 d . . . . .
H43 H 0.313539 0.939728 0.475560 0.043 Uiso 1 1 calc R U . . .
C59 C 0.2614(2) 1.0093(2) 0.11432(19) 0.0404(8) Uani 1 1 d . . . . .
H59A H 0.224652 0.957287 0.076679 0.049 Uiso 1 1 calc R U . . .
H59B H 0.278351 1.036925 0.088913 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4616(2) 0.8059(2) -0.21725(19) 0.0415(8) Uani 1 1 d . . . . .
H10 H 0.416047 0.806138 -0.259115 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3307(2) 0.8582(2) 0.40522(19) 0.0378(7) Uani 1 1 d . . . . .
H44 H 0.296172 0.816748 0.404048 0.045 Uiso 1 1 calc R U . . .
C5 C 0.92708(19) 1.17847(17) 0.2557(2) 0.0362(7) Uani 1 1 d . . . . .
H5 H 0.937883 1.215747 0.238547 0.043 Uiso 1 1 calc R U . . .
C38 C 0.75313(19) 1.20610(17) 0.40053(19) 0.0362(7) Uani 1 1 d . . . . .
H38 H 0.773895 1.242637 0.450157 0.043 Uiso 1 1 calc R U . . .
C66 C 0.4537(2) 0.81036(18) 0.55708(18) 0.0387(8) Uani 1 1 d . . . . .
H66 H 0.466832 0.851445 0.601597 0.046 Uiso 1 1 calc R U . . .
C74 C 0.1061(2) 0.58368(18) 0.0883(2) 0.0462(9) Uani 1 1 d . . . . .
H74 H 0.110410 0.593523 0.135949 0.055 Uiso 1 1 calc R U . . .
C73 C 0.0425(2) 0.59647(19) 0.0338(3) 0.0558(11) Uani 1 1 d . . . . .
H73 H 0.004027 0.614693 0.044404 0.067 Uiso 1 1 calc R U . . .
C4 C 0.93939(19) 1.19970(17) 0.32797(19) 0.0383(8) Uani 1 1 d . . . . .
H4 H 0.959244 1.251610 0.360656 0.046 Uiso 1 1 calc R U . . .
C50 C 0.7676(2) 0.72425(19) 0.4545(2) 0.0451(9) Uani 1 1 d . . . . .
H50 H 0.751561 0.682550 0.464493 0.054 Uiso 1 1 calc R U . . .
C48 C 0.8729(2) 0.8233(2) 0.4719(2) 0.0405(8) Uani 1 1 d . . . . .
H48 H 0.929778 0.850563 0.493927 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5356(2) 0.8320(2) -0.08672(19) 0.0407(8) Uani 1 1 d . . . . .
H12 H 0.538832 0.849088 -0.039154 0.049 Uiso 1 1 calc R U . . .
C80 C 0.1730(2) 0.36228(19) 0.2905(2) 0.0435(8) Uani 1 1 d . . . . .
H80 H 0.182677 0.413409 0.319102 0.052 Uiso 1 1 calc R U . . .
C79 C 0.1240(2) 0.3054(2) 0.2944(2) 0.0477(9) Uani 1 1 d . . . . .
H79 H 0.101452 0.318038 0.326233 0.057 Uiso 1 1 calc R U . . .
C86 C 0.3468(2) 0.28233(18) 0.38859(18) 0.0387(7) Uani 1 1 d . . . . .
H86A H 0.353398 0.238699 0.400993 0.046 Uiso 1 1 calc R U . . .
H86B H 0.291419 0.266467 0.343910 0.046 Uiso 1 1 calc R U . . .
C67 C 0.3800(2) 0.75120(19) 0.51860(19) 0.0406(8) Uani 1 1 d . . . . .
H67 H 0.343202 0.751191 0.537468 0.049 Uiso 1 1 calc R U . . .
C21 C 1.24198(19) 1.08834(18) 0.40030(18) 0.0369(7) Uani 1 1 d . . . . .
H21A H 1.273064 1.071355 0.375427 0.044 Uiso 1 1 calc R U . . .
H21B H 1.281538 1.123161 0.453770 0.044 Uiso 1 1 calc R U . . .
C49 C 0.8504(2) 0.76354(19) 0.48691(19) 0.0396(8) Uani 1 1 d . . . . .
H49 H 0.891252 0.749264 0.519345 0.048 Uiso 1 1 calc R U . . .
C26 C 1.1283(2) 0.77882(19) 0.2099(2) 0.0479(9) Uani 1 1 d . . . . .
H26A H 1.072500 0.740311 0.174833 0.057 Uiso 1 1 calc R U . . .
H26B H 1.158206 0.764300 0.251299 0.057 Uiso 1 1 calc R U . . .
C52 C 0.4005(2) 0.9806(2) 0.0401(2) 0.0427(8) Uani 1 1 d . . . . .
H52B H 0.458168 0.996874 0.081523 0.051 Uiso 1 1 calc R U . . .
H52A H 0.379672 1.023294 0.047816 0.051 Uiso 1 1 calc R U . . .
C54 C 0.3093(2) 0.8923(2) -0.08809(19) 0.0409(8) Uani 1 1 d . . . . .
H54A H 0.273025 0.907145 -0.126687 0.049 Uiso 1 1 calc R U . . .
H54B H 0.313211 0.843581 -0.113803 0.049 Uiso 1 1 calc R U . . .
C60 C 0.4072(3) 0.7446(2) -0.03704(19) 0.0481(9) Uani 1 1 d . . . . .
H60A H 0.408111 0.796655 -0.025859 0.072 Uiso 1 1 calc R U . . .
H60B H 0.359913 0.711035 -0.087186 0.072 Uiso 1 1 calc R U . . .
H60C H 0.458426 0.740993 -0.035926 0.072 Uiso 1 1 calc R U . . .
C25 C 1.1746(3) 0.7846(2) 0.1688(3) 0.0553(10) Uani 1 1 d . . . . .
H25A H 1.226691 0.774371 0.192392 0.066 Uiso 1 1 calc R U . . .
H25B H 1.140691 0.747992 0.115279 0.066 Uiso 1 1 calc R U . . .
C72 C 0.0365(2) 0.5824(2) -0.0353(3) 0.0606(12) Uani 1 1 d . . . . .
H72 H -0.006109 0.591347 -0.072132 0.073 Uiso 1 1 calc R U . . .
C70 C 0.1543(2) 0.5435(2) 0.0028(2) 0.0520(10) Uani 1 1 d . . . . .
H70 H 0.192401 0.525660 -0.008895 0.062 Uiso 1 1 calc R U . . .
C32 C 0.8042(3) 0.6975(2) 0.2637(2) 0.0502(9) Uani 1 1 d . . . . .
H32A H 0.851921 0.743276 0.301383 0.075 Uiso 1 1 calc R U . . .
H32B H 0.809136 0.656628 0.280125 0.075 Uiso 1 1 calc R U . . .
H32C H 0.753438 0.707218 0.258102 0.075 Uiso 1 1 calc R U . . .
C88 C 0.4312(2) 0.41021(19) 0.4743(2) 0.0466(9) Uani 1 1 d . . . . .
H88A H 0.422839 0.459331 0.489358 0.056 Uiso 1 1 calc R U . . .
H88B H 0.482267 0.412581 0.516519 0.056 Uiso 1 1 calc R U . . .
C55 C 0.2764(2) 0.8865(2) -0.03671(19) 0.0440(8) Uani 1 1 d . . . . .
H55A H 0.240010 0.917000 -0.037059 0.053 Uiso 1 1 calc R U . . .
H55B H 0.244812 0.833499 -0.052600 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5904(2) 0.7859(2) -0.16324(19) 0.0455(9) Uani 1 1 d . . . . .
H8 H 0.631932 0.769758 -0.169934 0.055 Uiso 1 1 calc R U . . .
C30 C 1.0155(2) 0.9198(2) 0.4067(2) 0.0482(9) Uani 1 1 d . . . . .
H30A H 0.957620 0.899833 0.393862 0.058 Uiso 1 1 calc R U . . .
H30B H 1.025159 0.969148 0.403731 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4672(2) 0.8284(2) -0.1487(2) 0.0469(9) Uani 1 1 d . . . . .
H11 H 0.423738 0.841721 -0.143325 0.056 Uiso 1 1 calc R U . . .
C53 C 0.3950(2) 0.9531(2) -0.0361(2) 0.0476(9) Uani 1 1 d . . . . .
H53A H 0.438783 0.931638 -0.034652 0.057 Uiso 1 1 calc R U . . .
H53B H 0.399481 0.994398 -0.052513 0.057 Uiso 1 1 calc R U . . .
C31 C 0.8887(3) 0.6394(3) 0.1926(3) 0.0635(12) Uani 1 1 d . . . . .
H31A H 0.889387 0.617435 0.145682 0.095 Uiso 1 1 calc R U . . .
H31B H 0.884839 0.601372 0.212468 0.095 Uiso 1 1 calc R U . . .
H31C H 0.939632 0.682466 0.229670 0.095 Uiso 1 1 calc R U . . .
C87 C 0.3580(2) 0.3474(2) 0.4549(2) 0.0536(10) Uani 1 1 d . . . . .
H87A H 0.308200 0.362295 0.440899 0.064 Uiso 1 1 calc R U . . .
H87B H 0.369332 0.333945 0.497963 0.064 Uiso 1 1 calc R U . . .
C85 C 0.4137(2) 0.31259(18) 0.3740(2) 0.0440(8) Uani 1 1 d . . . . .
H85A H 0.461631 0.296897 0.397414 0.053 Uiso 1 1 calc R U . . .
H85B H 0.392643 0.293362 0.319167 0.053 Uiso 1 1 calc R U . . .
C19 C 1.1010(2) 1.07654(19) 0.3271(2) 0.0576(11) Uani 1 1 d . . . . .
H19A H 1.076055 1.099218 0.356355 0.069 Uiso 1 1 calc R U . . .
H19B H 1.066912 1.069655 0.274409 0.069 Uiso 1 1 calc R U . . .
C23 C 1.1821(3) 0.9038(2) 0.2373(3) 0.0593(11) Uani 1 1 d . . . . .
H23A H 1.235494 0.924782 0.285236 0.071 Uiso 1 1 calc R U . . .
H23B H 1.163276 0.946078 0.230251 0.071 Uiso 1 1 calc R U . . .
C20 C 1.1853(2) 1.1258(2) 0.3597(3) 0.0528(10) Uani 1 1 d . . . . .
H20A H 1.195456 1.176340 0.395645 0.063 Uiso 1 1 calc R U . . .
H20B H 1.194940 1.131263 0.319627 0.063 Uiso 1 1 calc R U . . .
C90 C 0.6266(2) 0.5539(2) 0.2478(2) 0.0540(10) Uani 1 1 d . . . . .
H90A H 0.623636 0.602198 0.245754 0.081 Uiso 1 1 calc R U . . .
H90B H 0.666430 0.540107 0.233679 0.081 Uiso 1 1 calc R U . . .
H90C H 0.644130 0.558399 0.299118 0.081 Uiso 1 1 calc R U . . .
C56 C 0.3484(3) 1.0620(2) 0.2465(2) 0.0545(10) Uani 1 1 d . . . . .
H56A H 0.406367 1.096680 0.277060 0.065 Uiso 1 1 calc R U . . .
H56B H 0.337916 1.035697 0.275740 0.065 Uiso 1 1 calc R U . . .
C57 C 0.2894(3) 1.1052(2) 0.2264(2) 0.0549(10) Uani 1 1 d . . . . .
H57A H 0.271453 1.120022 0.263820 0.066 Uiso 1 1 calc R U . . .
H57B H 0.315246 1.150936 0.223510 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5219(2) 0.7832(2) -0.2250(2) 0.0539(10) Uani 1 1 d . . . . .
H9 H 0.517301 0.765341 -0.273194 0.065 Uiso 1 1 calc R U . . .
C62 C 0.2897(2) 0.7039(3) 0.0045(2) 0.0644(12) Uani 1 1 d . . . . .
H62A H 0.274512 0.679561 0.032518 0.097 Uiso 1 1 calc R U . . .
H62B H 0.254664 0.672070 -0.049668 0.097 Uiso 1 1 calc R U . . .
H62C H 0.282005 0.753025 0.015707 0.097 Uiso 1 1 calc R U . . .
C24 C 1.1923(3) 0.8641(2) 0.1752(3) 0.0595(11) Uani 1 1 d . . . . .
H24A H 1.249184 0.885663 0.186250 0.071 Uiso 1 1 calc R U . . .
H24B H 1.152812 0.866178 0.128201 0.071 Uiso 1 1 calc R U . . .
C91 C 0.5480(2) 0.3952(2) 0.1728(3) 0.0574(11) Uani 1 1 d . . . . .
H91A H 0.562238 0.387628 0.218906 0.086 Uiso 1 1 calc R U . . .
H91B H 0.594390 0.397746 0.163724 0.086 Uiso 1 1 calc R U . . .
H91C H 0.499112 0.353014 0.129986 0.086 Uiso 1 1 calc R U . . .
C71 C 0.0910(2) 0.5558(3) -0.0508(3) 0.0681(14) Uani 1 1 d . . . . .
H71 H 0.085887 0.545513 -0.098801 0.082 Uiso 1 1 calc R U . . .
C27 C 1.0874(3) 0.8357(3) 0.3954(3) 0.0684(13) Uani 1 1 d . . . . .
H27A H 1.144129 0.859752 0.407200 0.082 Uiso 1 1 calc R U . . .
H27B H 1.069533 0.780822 0.365307 0.082 Uiso 1 1 calc R U . . .
C29 C 1.0738(2) 0.9276(2) 0.4835(2) 0.0586(11) Uani 1 1 d . . . . .
H29A H 1.050018 0.937582 0.516663 0.070 Uiso 1 1 calc R U . . .
H29B H 1.127140 0.968270 0.507208 0.070 Uiso 1 1 calc R U . . .
C33 C 0.7150(3) 0.5826(2) 0.1165(2) 0.0629(12) Uani 1 1 d . . . . .
H33A H 0.663780 0.591921 0.109346 0.094 Uiso 1 1 calc R U . . .
H33B H 0.724409 0.548480 0.141666 0.094 Uiso 1 1 calc R U . . .
H33C H 0.710614 0.559449 0.067305 0.094 Uiso 1 1 calc R U . . .
C89 C 0.5057(3) 0.4863(3) 0.0933(2) 0.0698(13) Uani 1 1 d . . . . .
H89A H 0.455867 0.444217 0.051724 0.105 Uiso 1 1 calc R U . . .
H89B H 0.552710 0.482922 0.086264 0.105 Uiso 1 1 calc R U . . .
H89C H 0.497424 0.534071 0.093965 0.105 Uiso 1 1 calc R U . . .
C61 C 0.3990(4) 0.6221(2) 0.0017(2) 0.0715(15) Uani 1 1 d . . . . .
H61A H 0.454517 0.622892 0.012099 0.107 Uiso 1 1 calc R U . . .
H61B H 0.359808 0.594569 -0.052607 0.107 Uiso 1 1 calc R U . . .
H61C H 0.382737 0.596930 0.028696 0.107 Uiso 1 1 calc R U . . .
C28 C 1.0838(3) 0.8511(3) 0.4667(3) 0.0783(15) Uani 1 1 d . . . . .
H28A H 1.135320 0.852845 0.507881 0.094 Uiso 1 1 calc R U . . .
H28B H 1.036198 0.812804 0.458165 0.094 Uiso 1 1 calc R U . . .
O8 O 0.7736(4) 0.4223(3) 0.2226(3) 0.1363(18) Uani 1 1 d . . . . .
C100 C 1.1203(3) 0.5428(3) 0.3542(3) 0.0774(14) Uani 1 1 d . . . . .
H10A H 1.080953 0.512285 0.362225 0.093 Uiso 1 1 calc R U . . .
H10B H 1.167378 0.524161 0.364174 0.093 Uiso 1 1 calc R U . . .
C95 C 0.7775(4) 0.3720(3) 0.2582(3) 0.0840(16) Uani 1 1 d . . . . .
H95A H 0.722671 0.333115 0.233924 0.101 Uiso 1 1 calc R U . . .
H95B H 0.797078 0.399529 0.312438 0.101 Uiso 1 1 calc R U . . .
C83 C 0.7149(4) 0.4111(4) 0.4476(4) 0.100(2) Uani 1 1 d . . . . .
H83A H 0.740189 0.397879 0.490946 0.120 Uiso 1 1 calc R U . . .
H83B H 0.725316 0.383306 0.407615 0.120 Uiso 1 1 calc R U . . .
C103 C 1.1274(4) 0.6574(4) 0.3618(5) 0.121(3) Uani 1 1 d . . . . .
H10C H 1.173684 0.705175 0.385777 0.145 Uiso 1 1 calc R U . . .
H10D H 1.078553 0.669766 0.360077 0.145 Uiso 1 1 calc R U . . .
C92 C 0.8488(5) 0.4386(3) 0.2197(4) 0.103(2) Uani 1 1 d . . . . .
H92A H 0.888488 0.488661 0.259961 0.123 Uiso 1 1 calc R U . . .
H92B H 0.836616 0.438926 0.170359 0.123 Uiso 1 1 calc R U . . .
C101 C 1.0792(4) 0.5354(4) 0.2761(3) 0.101(2) Uani 1 1 d . . . . .
H10E H 1.018376 0.515854 0.252066 0.121 Uiso 1 1 calc R U . . .
H10F H 1.096393 0.501780 0.245291 0.121 Uiso 1 1 calc R U . . .
C102 C 1.1093(5) 0.6151(6) 0.2864(5) 0.136(4) Uani 1 1 d . . . . .
H10G H 1.159257 0.625398 0.282150 0.163 Uiso 1 1 calc R U . . .
H10H H 1.066004 0.626524 0.249237 0.163 Uiso 1 1 calc R U . . .
C81 C 0.6826(3) 0.5057(4) 0.4166(4) 0.103(2) Uani 1 1 d . . . . .
H81A H 0.687007 0.494091 0.370700 0.124 Uiso 1 1 calc R U . . .
H81B H 0.687856 0.559350 0.437560 0.124 Uiso 1 1 calc R U . . .
C93 C 0.8837(5) 0.3797(4) 0.2302(5) 0.125(3) Uani 1 1 d . . . . .
H93A H 0.880802 0.347527 0.183458 0.150 Uiso 1 1 calc R U . . .
H93B H 0.942086 0.402034 0.271618 0.150 Uiso 1 1 calc R U . . .
C94 C 0.8354(5) 0.3385(4) 0.2482(6) 0.161(4) Uani 1 1 d . . . . .
H94A H 0.871576 0.334503 0.295185 0.194 Uiso 1 1 calc R U . . .
H94B H 0.804893 0.286903 0.207422 0.194 Uiso 1 1 calc R U . . .
C84 C 0.6242(4) 0.3980(4) 0.4185(6) 0.165(4) Uani 1 1 d . . . . .
H84A H 0.590374 0.349791 0.373004 0.198 Uiso 1 1 calc R U . . .
H84B H 0.610434 0.396098 0.457412 0.198 Uiso 1 1 calc R U . . .
C82 C 0.7420(7) 0.4897(5) 0.4692(6) 0.210(6) Uani 1 1 d . . . . .
H82A H 0.749995 0.516856 0.519822 0.252 Uiso 1 1 calc R U . . .
H82B H 0.795293 0.506055 0.471397 0.252 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Cu1 S3 111.99(3) . . ?
S2 Cu1 S1 111.12(3) . . ?
S2 Cu1 Na6 58.62(3) . 2_665 ?
S3 Cu1 Na6 58.72(3) . 2_665 ?
S1 Cu1 S3 110.36(3) . . ?
S1 Cu1 Na6 150.91(3) . 2_665 ?
P1 Cu1 S2 103.05(3) . . ?
P1 Cu1 S3 111.86(3) . . ?
P1 Cu1 S1 108.22(3) . . ?
P1 Cu1 Na6 100.79(3) . 2_665 ?
S13 Cu3 S14 111.66(3) . . ?
S15 Cu3 S13 110.59(3) . . ?
S15 Cu3 S14 111.10(3) . . ?
P3 Cu3 S13 111.35(3) . . ?
P3 Cu3 S15 105.01(3) . . ?
P3 Cu3 S14 106.88(3) . . ?
S7 Cu2 S9 112.35(3) . . ?
S8 Cu2 S7 111.49(3) . . ?
S8 Cu2 S9 110.13(3) . . ?
P2 Cu2 S7 101.11(3) . . ?
P2 Cu2 S8 112.33(3) . . ?
P2 Cu2 S9 109.16(3) . . ?
Si3 S6 Na6 82.02(4) . 2_665 ?
Si2 S6 Si3 108.15(4) . . ?
Si2 S6 Na6 82.86(4) . 2_665 ?
Cu1 S2 Na6 78.31(3) . 2_665 ?
Cu1 S2 Na1 80.29(3) . . ?
Si2 S2 Cu1 100.77(3) . . ?
Si2 S2 Na6 90.23(4) . 2_665 ?
Si2 S2 Na1 84.37(4) . . ?
Na6 S2 Na1 156.52(4) 2_665 . ?
Cu2 S7 Na4 76.72(3) . . ?
Cu2 S7 Na3 77.18(3) . . ?
Si4 S7 Cu2 100.81(4) . . ?
Si4 S7 Na4 94.44(4) . . ?
Si4 S7 Na3 88.04(4) . . ?
Na3 S7 Na4 153.79(4) . . ?
Cu2 S8 Na4 76.78(3) . . ?
Cu2 S8 Na2 77.11(3) . . ?
Si5 S8 Cu2 99.72(3) . . ?
Si5 S8 Na4 92.69(4) . . ?
Si5 S8 Na2 94.65(4) . . ?
Na4 S8 Na2 153.71(4) . . ?
Si5 S10 Si4 107.13(4) . . ?
Si5 S10 Na4 81.54(3) . . ?
Si4 S10 Na4 82.54(3) . . ?
Cu1 S3 Na6 77.95(3) . 2_665 ?
Cu1 S3 Na2 76.01(3) . . ?
Si3 S3 Cu1 100.34(4) . . ?
Si3 S3 Na6 88.83(4) . 2_665 ?
Si3 S3 Na2 94.33(4) . . ?
Na6 S3 Na2 153.92(4) 2_665 . ?
Si3 S5 Si1 105.44(4) . . ?
Si3 S5 Na2 83.87(4) . . ?
Si1 S5 Na2 79.46(4) . . ?
Cu1 S1 Na1 83.38(3) . . ?
Cu1 S1 Na2 79.10(3) . . ?
Si1 S1 Cu1 100.25(4) . . ?
Si1 S1 Na1 85.82(4) . . ?
Si1 S1 Na2 93.61(4) . . ?
Na2 S1 Na1 162.09(4) . . ?
Si8 S18 Si9 106.95(4) . . ?
Si8 S18 Na4 82.50(4) . . ?
Si9 S18 Na4 85.02(4) . . ?
Si2 S4 Si1 105.59(4) . . ?
Si2 S4 Na1 86.00(4) . . ?
Si1 S4 Na1 83.34(4) . . ?
Cu3 S13 Na6 79.69(3) . . ?
Cu3 S13 Na5 76.91(4) . . ?
Si7 S13 Cu3 100.95(4) . . ?
Si7 S13 Na6 93.17(4) . . ?
Si7 S13 Na5 89.96(4) . . ?
Na5 S13 Na6 156.55(5) . . ?
Cu3 S15 Na6 77.57(3) . . ?
Cu3 S15 Na4 79.08(3) . . ?
Si9 S15 Cu3 100.82(4) . . ?
Si9 S15 Na6 90.90(4) . . ?
Si9 S15 Na4 87.61(4) . . ?
Na6 S15 Na4 155.88(4) . . ?
Cu3 S14 Na4 81.24(3) . . ?
Cu3 S14 Na5 73.56(3) . . ?
Si8 S14 Cu3 100.50(4) . . ?
Si8 S14 Na4 88.03(4) . . ?
Si8 S14 Na5 90.06(4) . . ?
Na5 S14 Na4 153.94(4) . . ?
Si8 S16 Si7 106.21(4) . . ?
Si8 S16 Na5 83.31(4) . . ?
Si7 S16 Na5 79.11(4) . . ?
Cu2 S9 Na2 77.94(3) . . ?
Cu2 S9 Na3 75.03(3) . . ?
Si6 S9 Cu2 99.84(4) . . ?
Si6 S9 Na2 95.80(4) . . ?
Si6 S9 Na3 87.80(4) . . ?
Na2 S9 Na3 152.95(4) . . ?
Si9 S17 Na6 83.03(4) . . ?
Si7 S17 Si9 107.23(4) . . ?
Si7 S17 Na6 82.29(4) . . ?
Si4 S11 Na3 81.28(4) . . ?
Si6 S11 Si4 106.70(4) . . ?
Si6 S11 Na3 83.59(4) . . ?
Si5 S12 Na2 81.46(3) . . ?
Si6 S12 Si5 105.67(4) . . ?
Si6 S12 Na2 80.75(3) . . ?
C32 P1 Cu1 117.66(12) . . ?
C31 P1 Cu1 113.86(13) . . ?
C31 P1 C32 101.8(2) . . ?
C33 P1 Cu1 117.15(14) . . ?
C33 P1 C32 101.88(19) . . ?
C33 P1 C31 102.1(2) . . ?
S6 Si3 S5 109.16(4) . . ?
S3 Si3 S6 115.21(4) . . ?
S3 Si3 S5 113.09(5) . . ?
C7 Si3 S6 101.48(10) . . ?
C7 Si3 S3 113.13(9) . . ?
C7 Si3 S5 103.57(9) . . ?
S8 Si5 S10 114.23(4) . . ?
S8 Si5 S12 114.67(4) . . ?
S12 Si5 S10 109.84(4) . . ?
C46 Si5 S8 111.09(9) . . ?
C46 Si5 S10 102.28(9) . . ?
C46 Si5 S12 103.49(10) . . ?
S6 Si2 S4 107.88(4) . . ?
S2 Si2 S6 114.15(4) . . ?
S2 Si2 S4 115.42(5) . . ?
C13 Si2 S6 101.56(9) . . ?
C13 Si2 S2 111.64(9) . . ?
C13 Si2 S4 104.93(9) . . ?
S5 Si1 S4 110.39(4) . . ?
S1 Si1 S5 115.02(4) . . ?
S1 Si1 S4 114.12(4) . . ?
C1 Si1 S5 102.44(9) . . ?
C1 Si1 S1 112.07(10) . . ?
C1 Si1 S4 101.34(9) . . ?
S14 Si8 S18 113.85(4) . . ?
S14 Si8 S16 113.49(4) . . ?
S16 Si8 S18 110.70(4) . . ?
C63 Si8 S18 103.37(9) . . ?
C63 Si8 S14 112.45(10) . . ?
C63 Si8 S16 101.90(10) . . ?
S7 Si4 S10 112.48(4) . . ?
S7 Si4 S11 113.74(4) . . ?
S11 Si4 S10 110.45(4) . . ?
C40 Si4 S7 111.65(10) . . ?
C40 Si4 S10 104.34(9) . . ?
C40 Si4 S11 103.42(9) . . ?
S15 Si9 S18 113.92(4) . . ?
S15 Si9 S17 114.33(4) . . ?
S17 Si9 S18 108.69(4) . . ?
C69 Si9 S18 104.15(11) . . ?
C69 Si9 S15 111.20(11) . . ?
C69 Si9 S17 103.57(10) . . ?
C90 P3 Cu3 116.15(12) . . ?
C90 P3 C91 103.64(19) . . ?
C90 P3 C89 101.5(2) . . ?
C91 P3 Cu3 118.84(13) . . ?
C91 P3 C89 101.9(2) . . ?
C89 P3 Cu3 112.55(14) . . ?
S9 Si6 S11 113.87(4) . . ?
S9 Si6 S12 114.02(4) . . ?
S12 Si6 S11 111.15(4) . . ?
C34 Si6 S9 113.54(10) . . ?
C34 Si6 S11 100.88(9) . . ?
C34 Si6 S12 102.04(9) . . ?
S13 Si7 S16 114.15(5) . . ?
S13 Si7 S17 112.50(4) . . ?
S17 Si7 S16 111.01(4) . . ?
C75 Si7 S13 112.99(9) . . ?
C75 Si7 S16 102.33(10) . . ?
C75 Si7 S17 102.87(10) . . ?
C60 P2 Cu2 116.78(13) . . ?
C60 P2 C62 101.9(2) . . ?
C62 P2 Cu2 113.60(13) . . ?
C61 P2 Cu2 117.77(16) . . ?
C61 P2 C60 101.56(18) . . ?
C61 P2 C62 103.0(2) . . ?
S6 Na6 Cu1 76.37(3) 2_665 2_665 ?
S6 Na6 S17 106.21(4) 2_665 . ?
S2 Na6 Cu1 43.07(2) 2_665 2_665 ?
S2 Na6 S6 70.23(3) 2_665 2_665 ?
S2 Na6 S3 83.26(3) 2_665 2_665 ?
S2 Na6 S15 125.93(4) 2_665 . ?
S2 Na6 S17 97.94(4) 2_665 . ?
S3 Na6 Cu1 43.32(2) 2_665 2_665 ?
S3 Na6 S6 70.95(3) 2_665 2_665 ?
S3 Na6 S15 112.74(4) 2_665 . ?
S3 Na6 S17 176.41(5) 2_665 . ?
S13 Na6 Cu1 147.80(4) . 2_665 ?
S13 Na6 S6 80.75(3) . 2_665 ?
S13 Na6 S2 143.91(5) . 2_665 ?
S13 Na6 S3 107.52(4) . 2_665 ?
S13 Na6 S15 82.51(3) . . ?
S13 Na6 S17 69.55(3) . . ?
S15 Na6 Cu1 118.10(4) . 2_665 ?
S15 Na6 S6 163.16(5) . 2_665 ?
S15 Na6 S17 69.31(3) . . ?
S17 Na6 Cu1 138.83(4) . 2_665 ?
S1 Na1 S2 79.43(3) . . ?
S1 Na1 S4 73.07(3) . . ?
S4 Na1 S2 71.16(3) . . ?
O2 Na1 S2 87.46(7) . . ?
O2 Na1 S1 166.05(8) . . ?
O2 Na1 S4 107.27(7) . . ?
O2 Na1 O1 86.33(8) . . ?
O1 Na1 S2 152.65(7) . . ?
O1 Na1 S1 107.51(7) . . ?
O1 Na1 S4 85.36(6) . . ?
O3 Na1 S2 122.86(8) . . ?
O3 Na1 S1 83.69(7) . . ?
O3 Na1 S4 150.42(8) . . ?
O3 Na1 O2 99.70(9) . . ?
O3 Na1 O1 84.45(9) . . ?
S7 Na4 S8 84.30(4) . . ?
S7 Na4 S10 68.67(3) . . ?
S7 Na4 S18 89.13(4) . . ?
S7 Na4 S15 118.81(4) . . ?
S7 Na4 S14 146.71(5) . . ?
S8 Na4 S10 69.57(3) . . ?
S8 Na4 S18 171.95(5) . . ?
S8 Na4 S15 116.50(4) . . ?
S8 Na4 S14 111.17(4) . . ?
S18 Na4 S10 103.69(4) . . ?
S15 Na4 S10 169.93(5) . . ?
S15 Na4 S18 70.83(3) . . ?
S14 Na4 S10 88.73(4) . . ?
S14 Na4 S18 72.28(3) . . ?
S14 Na4 S15 81.57(3) . . ?
S8 Na2 S3 110.55(4) . . ?
S8 Na2 S5 169.62(5) . . ?
S8 Na2 S12 67.56(3) . . ?
S3 Na2 S5 67.46(3) . . ?
S3 Na2 S12 166.69(4) . . ?
S5 Na2 S12 116.85(4) . . ?
S1 Na2 S8 120.71(4) . . ?
S1 Na2 S3 83.18(3) . . ?
S1 Na2 S5 69.56(3) . . ?
S1 Na2 S9 135.74(5) . . ?
S1 Na2 S12 86.73(4) . . ?
S9 Na2 S8 83.14(3) . . ?
S9 Na2 S3 125.63(5) . . ?
S9 Na2 S5 89.96(4) . . ?
S9 Na2 S12 67.65(3) . . ?
S7 Na3 S9 87.46(4) . . ?
S7 Na3 S11 74.74(3) . . ?
S7 Na3 C52 147.43(8) . . ?
S9 Na3 S11 73.43(3) . . ?
S9 Na3 C52 77.74(7) . . ?
S11 Na3 C52 126.47(8) . . ?
O5 Na3 S7 122.32(8) . . ?
O5 Na3 S9 144.66(8) . . ?
O5 Na3 S11 94.99(7) . . ?
O5 Na3 C52 83.52(10) . . ?
O4 Na3 S7 125.89(8) . . ?
O4 Na3 S9 89.58(7) . . ?
O4 Na3 S11 153.38(8) . . ?
O4 Na3 O5 87.13(9) . . ?
O4 Na3 C52 27.34(9) . . ?
S13 Na5 S14 88.49(4) . . ?
S13 Na5 S16 74.74(4) . . ?
S13 Na5 C88 159.68(9) . 2_666 ?
S14 Na5 S16 72.24(3) . . ?
S14 Na5 C88 83.91(8) . 2_666 ?
S16 Na5 C88 84.99(8) . 2_666 ?
O7 Na5 S13 95.93(8) . . ?
O7 Na5 S14 152.50(8) . . ?
O7 Na5 S16 82.75(7) . . ?
O7 Na5 C88 82.68(10) . 2_666 ?
O6 Na5 S13 119.38(9) . . ?
O6 Na5 S14 107.61(8) . . ?
O6 Na5 S16 165.82(9) . . ?
O6 Na5 O7 93.82(10) . . ?
O6 Na5 C88 80.92(10) . 2_666 ?
C26 O2 Na1 127.9(2) . . ?
C23 O2 Na1 122.0(2) . . ?
C23 O2 C26 106.0(3) . . ?
C22 O1 Na1 122.08(17) . . ?
C19 O1 Na1 132.0(2) . . ?
C19 O1 C22 105.8(2) . . ?
C59 O5 Na3 123.48(18) . . ?
C56 O5 Na3 127.42(19) . . ?
C56 O5 C59 109.0(2) . . ?
C52 O4 Na3 106.28(18) . . ?
C55 O4 Na3 147.0(2) . . ?
C55 O4 C52 103.3(2) . . ?
C88 O7 Na5 131.13(19) . . ?
C85 O7 Na5 124.5(2) . . ?
C85 O7 C88 104.3(2) . . ?
C30 O3 Na1 118.3(2) . . ?
C27 O3 Na1 127.4(2) . . ?
C27 O3 C30 110.2(3) . . ?
C81 O6 Na5 130.6(3) . . ?
C81 O6 C84 107.6(4) . . ?
C84 O6 Na5 121.8(3) . . ?
C18 C13 Si2 119.0(2) . . ?
C18 C13 C14 118.3(3) . . ?
C14 C13 Si2 122.7(2) . . ?
C47 C46 Si5 123.2(2) . . ?
C51 C46 Si5 119.5(2) . . ?
C51 C46 C47 117.3(3) . . ?
C12 C7 Si3 121.4(2) . . ?
C12 C7 C8 116.2(3) . . ?
C8 C7 Si3 122.4(2) . . ?
C41 C40 Si4 123.8(2) . . ?
C45 C40 Si4 118.3(2) . . ?
C45 C40 C41 117.9(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.3(3) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C77 C76 C75 121.4(3) . . ?
C74 C69 Si9 122.8(3) . . ?
C70 C69 Si9 119.8(3) . . ?
C70 C69 C74 117.4(3) . . ?
C35 C34 Si6 120.9(2) . . ?
C35 C34 C39 117.3(3) . . ?
C39 C34 Si6 121.8(2) . . ?
C13 C18 H18 119.5 . . ?
C13 C18 C17 121.1(3) . . ?
C17 C18 H18 119.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C68 C63 Si8 121.3(2) . . ?
C64 C63 Si8 121.1(2) . . ?
C64 C63 C68 117.6(3) . . ?
C40 C41 C42 120.6(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C1 121.3(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C6 C1 Si1 121.1(2) . . ?
C2 C1 Si1 120.8(2) . . ?
C2 C1 C6 118.1(3) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.1(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.3(3) . . ?
C48 C47 H47 119.4 . . ?
C76 C75 Si7 120.0(2) . . ?
C76 C75 C80 117.1(3) . . ?
C80 C75 Si7 122.9(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35 119.5 . . ?
C46 C51 H51 119.4 . . ?
C50 C51 C46 121.2(3) . . ?
C50 C51 H51 119.4 . . ?
C103 O10 C100 108.9(5) . . ?
C63 C68 H68 119.7 . . ?
C67 C68 C63 120.7(3) . . ?
C67 C68 H68 119.7 . . ?
C63 C64 H64 119.3 . . ?
C63 C64 C65 121.3(3) . . ?
C65 C64 H64 119.3 . . ?
O1 C22 H22A 110.5 . . ?
O1 C22 H22B 110.5 . . ?
O1 C22 C21 106.0(2) . . ?
H22A C22 H22B 108.7 . . ?
C21 C22 H22A 110.5 . . ?
C21 C22 H22B 110.5 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.5(3) . . ?
C38 C39 H39 119.3 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.2 . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
C79 C78 C77 119.4(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.5(3) . . ?
C78 C77 H77 119.8 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
H58A C58 H58B 109.3 . . ?
C59 C58 H58A 111.4 . . ?
C59 C58 H58B 111.4 . . ?
C59 C58 C57 101.7(3) . . ?
C57 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
O5 C59 C58 106.2(3) . . ?
O5 C59 H59A 110.5 . . ?
O5 C59 H59B 110.5 . . ?
C58 C59 H59A 110.5 . . ?
C58 C59 H59B 110.5 . . ?
H59A C59 H59B 108.7 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.9(3) . . ?
C67 C66 H66 120.1 . . ?
C69 C74 H74 119.6 . . ?
C69 C74 C73 120.7(4) . . ?
C73 C74 H74 119.6 . . ?
C74 C73 H73 120.2 . . ?
C72 C73 C74 119.6(4) . . ?
C72 C73 H73 120.2 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.5(3) . . ?
C49 C50 H50 119.7 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C7 C12 H12 119.0 . . ?
C7 C12 C11 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C75 C80 H80 119.4 . . ?
C79 C80 C75 121.2(3) . . ?
C79 C80 H80 119.4 . . ?
C78 C79 C80 120.5(3) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
H86A C86 H86B 108.9 . . ?
C87 C86 H86A 110.8 . . ?
C87 C86 H86B 110.8 . . ?
C85 C86 H86A 110.8 . . ?
C85 C86 H86B 110.8 . . ?
C85 C86 C87 104.8(3) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 C68 120.5(3) . . ?
C66 C67 H67 119.7 . . ?
C22 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
C22 C21 C20 103.0(3) . . ?
H21A C21 H21B 109.1 . . ?
C20 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C50 C49 H49 120.3 . . ?
C48 C49 C50 119.3(3) . . ?
C48 C49 H49 120.3 . . ?
O2 C26 H26A 110.3 . . ?
O2 C26 H26B 110.3 . . ?
O2 C26 C25 107.1(3) . . ?
H26A C26 H26B 108.6 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
O4 C52 H52B 110.9 . . ?
O4 C52 H52A 110.9 . . ?
O4 C52 C53 104.1(3) . . ?
H52B C52 H52A 109.0 . . ?
C53 C52 H52B 110.9 . . ?
C53 C52 H52A 110.9 . . ?
H54A C54 H54B 108.8 . . ?
C55 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
C55 C54 C53 105.0(3) . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
P2 C60 H60A 109.5 . . ?
P2 C60 H60B 109.5 . . ?
P2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
C24 C25 C26 105.6(3) . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
C73 C72 H72 119.9 . . ?
C71 C72 C73 120.3(4) . . ?
C71 C72 H72 119.9 . . ?
C69 C70 H70 119.3 . . ?
C71 C70 C69 121.4(4) . . ?
C71 C70 H70 119.3 . . ?
P1 C32 H32A 109.5 . . ?
P1 C32 H32B 109.5 . . ?
P1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C88 H88A 110.5 . . ?
O7 C88 H88B 110.5 . . ?
O7 C88 C87 106.3(3) . . ?
H88A C88 H88B 108.7 . . ?
C87 C88 H88A 110.5 . . ?
C87 C88 H88B 110.5 . . ?
O4 C55 C54 104.9(3) . . ?
O4 C55 H55A 110.8 . . ?
O4 C55 H55B 110.8 . . ?
C54 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
O3 C30 H30A 110.7 . . ?
O3 C30 H30B 110.7 . . ?
O3 C30 C29 105.4(3) . . ?
H30A C30 H30B 108.8 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C52 C53 C54 103.1(3) . . ?
C52 C53 H53A 111.1 . . ?
C52 C53 H53B 111.1 . . ?
C54 C53 H53A 111.1 . . ?
C54 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
P1 C31 H31A 109.5 . . ?
P1 C31 H31B 109.5 . . ?
P1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C86 C87 H87A 110.9 . . ?
C86 C87 H87B 110.9 . . ?
C88 C87 C86 104.5(3) . . ?
C88 C87 H87A 110.9 . . ?
C88 C87 H87B 110.9 . . ?
H87A C87 H87B 108.9 . . ?
O7 C85 C86 106.6(3) . . ?
O7 C85 H85A 110.4 . . ?
O7 C85 H85B 110.4 . . ?
C86 C85 H85A 110.4 . . ?
C86 C85 H85B 110.4 . . ?
H85A C85 H85B 108.6 . . ?
O1 C19 H19A 110.1 . . ?
O1 C19 H19B 110.1 . . ?
O1 C19 C20 108.2(3) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
O2 C23 H23A 110.0 . . ?
O2 C23 H23B 110.0 . . ?
O2 C23 C24 108.7(3) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
C21 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
C19 C20 C21 106.3(3) . . ?
C19 C20 H20A 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
P3 C90 H90A 109.5 . . ?
P3 C90 H90B 109.5 . . ?
P3 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O5 C56 H56A 110.5 . . ?
O5 C56 H56B 110.5 . . ?
O5 C56 C57 106.2(3) . . ?
H56A C56 H56B 108.7 . . ?
C57 C56 H56A 110.5 . . ?
C57 C56 H56B 110.5 . . ?
C58 C57 C56 103.1(3) . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
C56 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
P2 C62 H62A 109.5 . . ?
P2 C62 H62B 109.5 . . ?
P2 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C25 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
C23 C24 C25 103.7(3) . . ?
C23 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
P3 C91 H91A 109.5 . . ?
P3 C91 H91B 109.5 . . ?
P3 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C72 C71 C70 120.6(4) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
O3 C27 H27A 110.9 . . ?
O3 C27 H27B 110.9 . . ?
O3 C27 C28 104.4(4) . . ?
H27A C27 H27B 108.9 . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
C30 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
C30 C29 C28 101.8(3) . . ?
H29A C29 H29B 109.3 . . ?
C28 C29 H29A 111.4 . . ?
C28 C29 H29B 111.4 . . ?
P1 C33 H33A 109.5 . . ?
P1 C33 H33B 109.5 . . ?
P1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P3 C89 H89A 109.5 . . ?
P3 C89 H89B 109.5 . . ?
P3 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
P2 C61 H61A 109.5 . . ?
P2 C61 H61B 109.5 . . ?
P2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C27 C28 C29 101.6(3) . . ?
C27 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
C29 C28 H28A 111.4 . . ?
C29 C28 H28B 111.4 . . ?
H28A C28 H28B 109.3 . . ?
C95 O8 C92 106.8(5) . . ?
O10 C100 H10A 109.9 . . ?
O10 C100 H10B 109.9 . . ?
O10 C100 C101 109.0(4) . . ?
H10A C100 H10B 108.3 . . ?
C101 C100 H10A 109.9 . . ?
C101 C100 H10B 109.9 . . ?
O8 C95 H95A 110.9 . . ?
O8 C95 H95B 110.9 . . ?
O8 C95 C94 104.0(5) . . ?
H95A C95 H95B 109.0 . . ?
C94 C95 H95A 110.9 . . ?
C94 C95 H95B 110.9 . . ?
H83A C83 H83B 109.8 . . ?
C84 C83 H83A 112.1 . . ?
C84 C83 H83B 112.1 . . ?
C82 C83 H83A 112.1 . . ?
C82 C83 H83B 112.1 . . ?
C82 C83 C84 98.3(6) . . ?
O10 C103 H10C 109.7 . . ?
O10 C103 H10D 109.7 . . ?
O10 C103 C102 109.9(6) . . ?
H10C C103 H10D 108.2 . . ?
C102 C103 H10C 109.7 . . ?
C102 C103 H10D 109.7 . . ?
O8 C92 H92A 110.2 . . ?
O8 C92 H92B 110.2 . . ?
O8 C92 C93 107.5(5) . . ?
H92A C92 H92B 108.5 . . ?
C93 C92 H92A 110.2 . . ?
C93 C92 H92B 110.2 . . ?
C100 C101 H10E 111.4 . . ?
C100 C101 H10F 111.4 . . ?
C100 C101 C102 102.1(5) . . ?
H10E C101 H10F 109.2 . . ?
C102 C101 H10E 111.4 . . ?
C102 C101 H10F 111.4 . . ?
C103 C102 C101 102.1(5) . . ?
C103 C102 H10G 111.4 . . ?
C103 C102 H10H 111.4 . . ?
C101 C102 H10G 111.4 . . ?
C101 C102 H10H 111.4 . . ?
H10G C102 H10H 109.2 . . ?
O6 C81 H81A 111.0 . . ?
O6 C81 H81B 111.0 . . ?
H81A C81 H81B 109.0 . . ?
C82 C81 O6 103.8(6) . . ?
C82 C81 H81A 111.0 . . ?
C82 C81 H81B 111.0 . . ?
C92 C93 H93A 110.8 . . ?
C92 C93 H93B 110.8 . . ?
H93A C93 H93B 108.9 . . ?
C94 C93 C92 104.6(6) . . ?
C94 C93 H93A 110.8 . . ?
C94 C93 H93B 110.8 . . ?
C95 C94 H94A 109.1 . . ?
C95 C94 H94B 109.1 . . ?
C93 C94 C95 112.4(6) . . ?
C93 C94 H94A 109.1 . . ?
C93 C94 H94B 109.1 . . ?
H94A C94 H94B 107.9 . . ?
O6 C84 C83 106.5(5) . . ?
O6 C84 H84A 110.4 . . ?
O6 C84 H84B 110.4 . . ?
C83 C84 H84A 110.4 . . ?
C83 C84 H84B 110.4 . . ?
H84A C84 H84B 108.6 . . ?
C83 C82 H82A 110.1 . . ?
C83 C82 H82B 110.1 . . ?
C81 C82 C83 108.1(8) . . ?
C81 C82 H82A 110.1 . . ?
C81 C82 H82B 110.1 . . ?
H82A C82 H82B 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S2 2.3621(8) . ?
Cu1 S3 2.3766(8) . ?
Cu1 S1 2.3639(8) . ?
Cu1 P1 2.2355(8) . ?
Cu1 Na6 3.3873(12) 2_665 ?
Cu3 S13 2.3694(8) . ?
Cu3 S15 2.3541(8) . ?
Cu3 S14 2.3747(8) . ?
Cu3 P3 2.2362(8) . ?
Cu2 S7 2.3750(8) . ?
Cu2 S8 2.3589(8) . ?
Cu2 S9 2.3856(8) . ?
Cu2 P2 2.2344(9) . ?
S6 Si3 2.1486(10) . ?
S6 Si2 2.1477(10) . ?
S6 Na6 3.1769(13) 2_665 ?
S2 Si2 2.0587(10) . ?
S2 Na6 2.9532(14) 2_665 ?
S2 Na1 3.1203(14) . ?
S7 Si4 2.0648(10) . ?
S7 Na4 2.9110(13) . ?
S7 Na3 2.8097(14) . ?
S8 Si5 2.0782(10) . ?
S8 Na4 2.9196(14) . ?
S8 Na2 2.9607(14) . ?
S10 Si5 2.1579(10) . ?
S10 Si4 2.1609(10) . ?
S10 Na4 3.2933(14) . ?
S3 Si3 2.0744(10) . ?
S3 Na6 2.9602(14) 2_665 ?
S3 Na2 3.0012(14) . ?
S5 Si3 2.1568(10) . ?
S5 Si1 2.1570(10) . ?
S5 Na2 3.3367(14) . ?
S1 Si1 2.0586(10) . ?
S1 Na1 2.9773(14) . ?
S1 Na2 2.8591(14) . ?
S18 Si8 2.1610(10) . ?
S18 Si9 2.1630(11) . ?
S18 Na4 3.0804(14) . ?
S4 Si2 2.1525(10) . ?
S4 Si1 2.1781(10) . ?
S4 Na1 2.9964(14) . ?
S13 Si7 2.0662(10) . ?
S13 Na6 2.8875(14) . ?
S13 Na5 2.7281(15) . ?
S15 Si9 2.0691(11) . ?
S15 Na6 3.0001(13) . ?
S15 Na4 3.0423(14) . ?
S14 Si8 2.0686(10) . ?
S14 Na4 2.9255(14) . ?
S14 Na5 2.8947(15) . ?
S16 Si8 2.1569(11) . ?
S16 Si7 2.1575(11) . ?
S16 Na5 3.0938(15) . ?
S9 Si6 2.0670(10) . ?
S9 Na2 2.9010(13) . ?
S9 Na3 2.9105(14) . ?
S17 Si9 2.1609(10) . ?
S17 Si7 2.1521(10) . ?
S17 Na6 3.2413(14) . ?
S11 Si4 2.1588(10) . ?
S11 Si6 2.1587(10) . ?
S11 Na3 3.0123(14) . ?
S12 Si5 2.1527(11) . ?
S12 Si6 2.1514(10) . ?
S12 Na2 3.4102(14) . ?
P1 C32 1.815(3) . ?
P1 C31 1.813(4) . ?
P1 C33 1.806(4) . ?
Si3 C7 1.879(3) . ?
Si5 C46 1.876(3) . ?
Si2 C13 1.892(3) . ?
Si1 C1 1.874(3) . ?
Si8 C63 1.873(3) . ?
Si4 C40 1.876(3) . ?
Si9 C69 1.871(3) . ?
P3 C90 1.800(4) . ?
P3 C91 1.806(4) . ?
P3 C89 1.840(4) . ?
Si6 C34 1.878(3) . ?
Si7 C75 1.876(3) . ?
P2 C60 1.809(3) . ?
P2 C62 1.839(4) . ?
P2 C61 1.801(4) . ?
Na1 O2 2.337(2) . ?
Na1 O1 2.392(2) . ?
Na1 O3 2.325(3) . ?
Na3 O5 2.301(2) . ?
Na3 O4 2.294(2) . ?
Na3 C52 3.041(3) . ?
Na5 O7 2.336(3) . ?
Na5 O6 2.303(3) . ?
Na5 C88 3.112(4) 2_666 ?
O2 C26 1.444(4) . ?
O2 C23 1.435(4) . ?
O1 C22 1.437(4) . ?
O1 C19 1.428(4) . ?
O5 C59 1.451(4) . ?
O5 C56 1.448(4) . ?
O4 C52 1.455(4) . ?
O4 C55 1.436(4) . ?
O7 C88 1.449(4) . ?
O7 C85 1.431(4) . ?
O3 C30 1.446(4) . ?
O3 C27 1.413(5) . ?
O6 C81 1.387(6) . ?
O6 C84 1.410(6) . ?
C13 C18 1.385(4) . ?
C13 C14 1.397(4) . ?
C46 C47 1.395(4) . ?
C46 C51 1.392(4) . ?
C7 C12 1.381(4) . ?
C7 C8 1.387(4) . ?
C40 C41 1.398(4) . ?
C40 C45 1.394(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.401(4) . ?
C42 C43 1.367(5) . ?
C76 H76 0.9500 . ?
C76 C75 1.393(4) . ?
C76 C77 1.383(4) . ?
C69 C74 1.399(5) . ?
C69 C70 1.393(5) . ?
C34 C35 1.399(4) . ?
C34 C39 1.399(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(4) . ?
C16 C17 1.379(5) . ?
C63 C68 1.405(4) . ?
C63 C64 1.392(4) . ?
C41 H41 0.9500 . ?
C6 H6 0.9500 . ?
C6 C1 1.402(4) . ?
C6 C5 1.383(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.397(4) . ?
C2 C3 1.393(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.390(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(4) . ?
C75 C80 1.398(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.385(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.386(4) . ?
O10 C100 1.369(5) . ?
O10 C103 1.336(7) . ?
C68 H68 0.9500 . ?
C68 C67 1.385(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.521(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.389(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(5) . ?
C78 H78 0.9500 . ?
C78 C77 1.376(5) . ?
C78 C79 1.371(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C77 H77 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.373(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.514(4) . ?
C58 C57 1.518(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.360(5) . ?
C10 C9 1.357(5) . ?
C44 H44 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.388(5) . ?
C38 H38 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.380(5) . ?
C74 H74 0.9500 . ?
C74 C73 1.407(5) . ?
C73 H73 0.9500 . ?
C73 C72 1.380(6) . ?
C4 H4 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.380(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.369(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(5) . ?
C80 H80 0.9500 . ?
C80 C79 1.386(5) . ?
C79 H79 0.9500 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.512(5) . ?
C86 C85 1.512(5) . ?
C67 H67 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.527(5) . ?
C49 H49 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.508(5) . ?
C52 H52B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 C53 1.519(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.511(5) . ?
C54 C53 1.531(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.506(5) . ?
C72 H72 0.9500 . ?
C72 C71 1.357(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.509(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.390(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.490(5) . ?
C11 H11 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.459(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.443(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.519(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C9 H9 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C71 H71 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.509(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.509(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O8 C95 1.424(6) . ?
O8 C92 1.450(8) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.471(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C94 1.436(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.509(8) . ?
C83 C82 1.414(10) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C102 1.437(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.463(8) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 C102 1.500(10) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.381(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.382(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S6 Si3 C7 C12 -162.5(2) . . . . ?
S6 Si3 C7 C8 19.2(3) . . . . ?
S6 Si2 C13 C18 -99.2(2) . . . . ?
S6 Si2 C13 C14 78.6(3) . . . . ?
S2 Si2 C13 C18 22.8(3) . . . . ?
S2 Si2 C13 C14 -159.4(2) . . . . ?
S7 Si4 C40 C41 -128.9(2) . . . . ?
S7 Si4 C40 C45 50.7(2) . . . . ?
S8 Si5 C46 C47 109.4(2) . . . . ?
S8 Si5 C46 C51 -67.8(3) . . . . ?
S10 Si5 C46 C47 -128.3(2) . . . . ?
S10 Si5 C46 C51 54.4(2) . . . . ?
S10 Si4 C40 C41 109.4(2) . . . . ?
S10 Si4 C40 C45 -71.0(2) . . . . ?
S3 Si3 C7 C12 73.5(3) . . . . ?
S3 Si3 C7 C8 -104.8(3) . . . . ?
S5 Si3 C7 C12 -49.3(3) . . . . ?
S5 Si3 C7 C8 132.4(3) . . . . ?
S5 Si1 C1 C6 -64.4(2) . . . . ?
S5 Si1 C1 C2 116.3(2) . . . . ?
S1 Si1 C1 C6 171.7(2) . . . . ?
S1 Si1 C1 C2 -7.6(3) . . . . ?
S18 Si8 C63 C68 75.5(3) . . . . ?
S18 Si8 C63 C64 -103.8(2) . . . . ?
S18 Si9 C69 C74 -44.5(3) . . . . ?
S18 Si9 C69 C70 136.1(3) . . . . ?
S4 Si2 C13 C18 148.5(2) . . . . ?
S4 Si2 C13 C14 -33.7(3) . . . . ?
S4 Si1 C1 C6 49.7(2) . . . . ?
S4 Si1 C1 C2 -129.6(2) . . . . ?
S13 Si7 C75 C76 -29.5(3) . . . . ?
S13 Si7 C75 C80 152.0(3) . . . . ?
S15 Si9 C69 C74 -167.6(2) . . . . ?
S15 Si9 C69 C70 12.9(3) . . . . ?
S14 Si8 C63 C68 -161.3(2) . . . . ?
S14 Si8 C63 C64 19.4(3) . . . . ?
S16 Si8 C63 C68 -39.4(3) . . . . ?
S16 Si8 C63 C64 141.3(2) . . . . ?
S16 Si7 C75 C76 -152.7(2) . . . . ?
S16 Si7 C75 C80 28.7(3) . . . . ?
S9 Si6 C34 C35 -15.7(3) . . . . ?
S9 Si6 C34 C39 165.3(2) . . . . ?
S17 Si9 C69 C74 69.1(3) . . . . ?
S17 Si9 C69 C70 -110.3(3) . . . . ?
S17 Si7 C75 C76 92.1(2) . . . . ?
S17 Si7 C75 C80 -86.5(3) . . . . ?
S11 Si4 C40 C41 -6.2(3) . . . . ?
S11 Si4 C40 C45 173.4(2) . . . . ?
S11 Si6 C34 C35 -137.9(2) . . . . ?
S11 Si6 C34 C39 43.1(2) . . . . ?
S12 Si5 C46 C47 -14.1(3) . . . . ?
S12 Si5 C46 C51 168.6(2) . . . . ?
S12 Si6 C34 C35 107.4(2) . . . . ?
S12 Si6 C34 C39 -71.5(2) . . . . ?
Si3 C7 C12 C11 -179.5(3) . . . . ?
Si3 C7 C8 C9 -179.8(3) . . . . ?
Si5 C46 C47 C48 -178.0(3) . . . . ?
Si5 C46 C51 C50 177.8(3) . . . . ?
Si2 C13 C18 C17 176.9(3) . . . . ?
Si2 C13 C14 C15 -177.2(2) . . . . ?
Si8 C63 C68 C67 -179.6(3) . . . . ?
Si8 C63 C64 C65 178.3(2) . . . . ?
Si4 C40 C41 C42 -179.1(2) . . . . ?
Si4 C40 C45 C44 178.5(2) . . . . ?
Si9 C69 C74 C73 -179.1(2) . . . . ?
Si9 C69 C70 C71 178.7(3) . . . . ?
Si6 C34 C35 C36 -179.0(2) . . . . ?
Si6 C34 C39 C38 178.4(2) . . . . ?
Si7 C75 C80 C79 179.0(3) . . . . ?
Na1 O2 C26 C25 140.9(3) . . . . ?
Na1 O2 C23 C24 -129.4(3) . . . . ?
Na1 O1 C22 C21 143.7(2) . . . . ?
Na1 O1 C19 C20 -146.6(3) . . . . ?
Na1 O3 C30 C29 -150.3(2) . . . . ?
Na1 O3 C27 C28 173.6(3) . . . . ?
Na3 O5 C59 C58 160.2(2) . . . . ?
Na3 O5 C56 C57 176.3(2) . . . . ?
Na3 O4 C52 C53 150.4(2) . . . . ?
Na3 O4 C55 C54 -165.0(3) . . . . ?
Na5 O7 C88 C87 146.8(3) . . . . ?
Na5 O7 C85 C86 -147.0(2) . . . . ?
Na5 O6 C81 C82 153.5(6) . . . . ?
Na5 O6 C84 C83 -177.0(4) . . . . ?
O2 C26 C25 C24 -1.6(4) . . . . ?
O2 C23 C24 C25 -29.9(5) . . . . ?
O1 C22 C21 C20 23.6(3) . . . . ?
O1 C19 C20 C21 -14.3(5) . . . . ?
O5 C56 C57 C58 28.0(4) . . . . ?
O4 C52 C53 C54 28.9(3) . . . . ?
O7 C88 C87 C86 22.3(4) . . . . ?
O3 C30 C29 C28 -30.3(4) . . . . ?
O3 C27 C28 C29 -35.5(5) . . . . ?
O6 C81 C82 C83 40.2(11) . . . . ?
C13 C18 C17 C16 0.5(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C46 C47 C48 C49 0.4(5) . . . . ?
C46 C51 C50 C49 0.1(6) . . . . ?
C7 C12 C11 C10 -1.6(6) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C40 C45 C44 C43 1.0(5) . . . . ?
C42 C43 C44 C45 0.6(5) . . . . ?
C76 C75 C80 C79 0.4(5) . . . . ?
C69 C74 C73 C72 -0.2(5) . . . . ?
C69 C70 C71 C72 1.1(7) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C34 C39 C38 C37 0.8(5) . . . . ?
C18 C13 C14 C15 0.6(5) . . . . ?
C63 C68 C67 C66 1.5(5) . . . . ?
C63 C64 C65 C66 1.1(5) . . . . ?
C41 C40 C45 C44 -1.9(4) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
C6 C5 C4 C3 -0.7(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C1 C6 C5 C4 0.0(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C45 C40 C41 C42 1.2(4) . . . . ?
C47 C46 C51 C50 0.4(5) . . . . ?
C47 C48 C49 C50 0.1(5) . . . . ?
C75 C76 C77 C78 -0.2(5) . . . . ?
C75 C80 C79 C78 -1.1(6) . . . . ?
C14 C13 C18 C17 -1.0(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C17 C16 C15 C14 -0.8(5) . . . . ?
C35 C34 C39 C38 -0.5(4) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C51 C46 C47 C48 -0.6(5) . . . . ?
C51 C50 C49 C48 -0.4(6) . . . . ?
O10 C100 C101 C102 16.5(7) . . . . ?
O10 C103 C102 C101 28.2(7) . . . . ?
C68 C63 C64 C65 -1.0(4) . . . . ?
C64 C63 C68 C67 -0.3(5) . . . . ?
C64 C65 C66 C67 0.2(5) . . . . ?
C22 O1 C19 C20 29.9(4) . . . . ?
C22 C21 C20 C19 -5.7(4) . . . . ?
C36 C37 C38 C39 -0.5(5) . . . . ?
C39 C34 C35 C36 -0.1(4) . . . . ?
C3 C2 C1 Si1 178.1(2) . . . . ?
C3 C2 C1 C6 -1.2(4) . . . . ?
C77 C76 C75 Si7 -178.4(2) . . . . ?
C77 C76 C75 C80 0.2(5) . . . . ?
C77 C78 C79 C80 1.1(6) . . . . ?
C65 C66 C67 C68 -1.5(5) . . . . ?
C43 C42 C41 C40 0.3(4) . . . . ?
C59 O5 C56 C57 -7.6(4) . . . . ?
C59 C58 C57 C56 -36.6(4) . . . . ?
C5 C6 C1 Si1 -178.4(2) . . . . ?
C5 C6 C1 C2 0.9(4) . . . . ?
C74 C69 C70 C71 -0.7(6) . . . . ?
C74 C73 C72 C71 0.5(6) . . . . ?
C73 C72 C71 C70 -1.0(6) . . . . ?
C12 C7 C8 C9 1.9(5) . . . . ?
C79 C78 C77 C76 -0.5(5) . . . . ?
C26 O2 C23 C24 29.6(5) . . . . ?
C26 C25 C24 C23 18.6(5) . . . . ?
C52 O4 C55 C54 41.5(3) . . . . ?
C70 C69 C74 C73 0.3(5) . . . . ?
C88 O7 C85 C86 35.8(4) . . . . ?
C55 O4 C52 C53 -44.3(3) . . . . ?
C55 C54 C53 C52 -4.0(4) . . . . ?
C8 C7 C12 C11 -1.1(5) . . . . ?
C30 O3 C27 C28 17.3(5) . . . . ?
C30 C29 C28 C27 39.9(4) . . . . ?
C11 C10 C9 C8 -2.8(6) . . . . ?
C53 C54 C55 O4 -22.6(3) . . . . ?
C87 C86 C85 O7 -21.5(4) . . . . ?
C85 O7 C88 C87 -36.2(4) . . . . ?
C85 C86 C87 C88 -0.6(4) . . . . ?
C19 O1 C22 C21 -33.2(4) . . . . ?
C23 O2 C26 C25 -16.4(4) . . . . ?
C56 O5 C59 C58 -16.1(4) . . . . ?
C57 C58 C59 O5 32.9(4) . . . . ?
C9 C10 C11 C12 3.5(6) . . . . ?
C27 O3 C30 C29 8.4(4) . . . . ?
O8 C95 C94 C93 18.0(10) . . . . ?
O8 C92 C93 C94 -7.4(9) . . . . ?
C100 O10 C103 C102 -18.6(8) . . . . ?
C100 C101 C102 C103 -25.7(7) . . . . ?
C95 O8 C92 C93 18.5(8) . . . . ?
C103 O10 C100 C101 0.4(7) . . . . ?
C92 O8 C95 C94 -21.6(8) . . . . ?
C92 C93 C94 C95 -6.6(11) . . . . ?
C81 O6 C84 C83 0.5(9) . . . . ?
C84 O6 C81 C82 -23.7(9) . . . . ?
C84 C83 C82 C81 -37.7(11) . . . . ?
C82 C83 C84 O6 21.8(9) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 334.8 95.8 ?
