#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014513.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_7014513
loop_
_publ_author_name
'Knapp, Caroline M.'
'Large, Joseph S.'
'Rees, Nicholas H.'
'Goicoechea, Jose M.'
_publ_section_title
;
 A versatile salt-metathesis route to heteroatomic clusters derived
 from phosphorus and arsenic Zintl anions.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              735
_journal_page_last               745
_journal_paper_doi               10.1039/c0dt00918k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H48 As7 K2 O12 Tl'
_chemical_formula_sum            'C24 H48 As7 K2 O12 Tl'
_chemical_formula_weight         1335.63
_chemical_name_common            (K(18-crown-6))2(TlAs7)
_chemical_name_systematic
;
[K(18-crown-6)]2[TlAs7]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8701(3)
_cell_length_b                   11.4835(3)
_cell_length_c                   20.8037(3)
_cell_measurement_reflns_used    320176
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     4291.53(15)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14444
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    9.361
_exptl_absorpt_correction_T_max  0.6518
_exptl_absorpt_correction_T_min  0.1536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         7489
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0661P)²+107.0257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                6461
_reflns_number_total             7489
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0DT00918K.TXT
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014513
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As11 As 0.20600(7) 0.71974(11) 0.25350(7) 0.0367(3) Uani 1 1 d . . .
As12 As 0.13883(7) 0.53768(12) 0.23146(7) 0.0429(3) Uani 1 1 d . . .
As13 As 0.32327(8) 0.65400(12) 0.24210(7) 0.0387(3) Uani 1 1 d . . .
As14 As 0.22957(8) 0.73364(13) 0.37116(7) 0.0433(3) Uani 1 1 d . . .
As15 As 0.21945(9) 0.41495(12) 0.31277(8) 0.0455(4) Uani 1 1 d . . .
As16 As 0.35149(8) 0.50012(14) 0.32199(7) 0.0460(4) Uani 1 1 d . . .
As17 As 0.28611(9) 0.55122(15) 0.40362(7) 0.0486(4) Uani 1 1 d . . .
Tl1 Tl 0.24899(4) 0.44381(5) 0.17273(3) 0.0533(2) Uani 1 1 d . . .
K1 K 0.09160(16) 0.5465(2) 0.40762(15) 0.0412(7) Uani 1 1 d . . .
K2 K 0.40528(17) 0.8487(3) 0.39622(15) 0.0448(7) Uani 1 1 d . . .
O11 O -0.0279(5) 0.4096(8) 0.3179(4) 0.042(2) Uani 1 1 d D . .
O12 O 0.0936(5) 0.2954(7) 0.4081(4) 0.041(2) Uani 1 1 d D . .
O13 O 0.1696(5) 0.4135(8) 0.5296(5) 0.048(2) Uani 1 1 d D . .
O14 O 0.1694(5) 0.6587(8) 0.5330(4) 0.045(2) Uani 1 1 d D . .
O15 O 0.0375(6) 0.7622(8) 0.4515(5) 0.049(2) Uani 1 1 d D . .
O16 O -0.0397(5) 0.6505(8) 0.3270(5) 0.045(2) Uani 1 1 d D . .
C101 C 0.0044(8) 0.3064(13) 0.3004(7) 0.050(4) Uani 1 1 d D . .
H10A H 0.0445 0.3273 0.2810 0.060 Uiso 1 1 calc R . .
H10B H -0.0338 0.2612 0.2664 0.060 Uiso 1 1 calc R . .
C102 C 0.0350(8) 0.2367(12) 0.3619(7) 0.049(3) Uani 1 1 d D . .
H10C H -0.0046 0.2206 0.3827 0.058 Uiso 1 1 calc R . .
H10D H 0.0531 0.1612 0.3500 0.058 Uiso 1 1 calc R . .
C103 C 0.1243(8) 0.2384(12) 0.4697(7) 0.047(3) Uani 1 1 d D . .
H10E H 0.1387 0.1581 0.4615 0.057 Uiso 1 1 calc R . .
H10F H 0.0869 0.2336 0.4941 0.057 Uiso 1 1 calc R . .
C104 C 0.1918(8) 0.3035(12) 0.5120(8) 0.051(4) Uani 1 1 d D . .
H10G H 0.2165 0.2586 0.5535 0.061 Uiso 1 1 calc R . .
H10H H 0.2277 0.3137 0.4864 0.061 Uiso 1 1 calc R . .
C105 C 0.2304(8) 0.4790(13) 0.5690(7) 0.050(4) Uani 1 1 d D . .
H10I H 0.2648 0.4960 0.5425 0.060 Uiso 1 1 calc R . .
H10J H 0.2581 0.4335 0.6094 0.060 Uiso 1 1 calc R . .
C106 C 0.2038(9) 0.5905(14) 0.5906(7) 0.053(4) Uani 1 1 d D . .
H10K H 0.1678 0.5739 0.6154 0.064 Uiso 1 1 calc R . .
H10L H 0.2463 0.6336 0.6211 0.064 Uiso 1 1 calc R . .
C107 C 0.1409(9) 0.7640(14) 0.5516(7) 0.055(4) Uani 1 1 d D . .
H10M H 0.1824 0.8129 0.5790 0.066 Uiso 1 1 calc R . .
H10N H 0.1076 0.7464 0.5789 0.066 Uiso 1 1 calc R . .
C108 C 0.0985(11) 0.8281(13) 0.4882(9) 0.067(5) Uani 1 1 d D . .
H10O H 0.0812 0.9040 0.5003 0.081 Uiso 1 1 calc R . .
H10P H 0.1316 0.8432 0.4603 0.081 Uiso 1 1 calc R . .
C109 C -0.0062(10) 0.8201(13) 0.3937(7) 0.062(5) Uani 1 1 d D . .
H10Q H 0.0248 0.8413 0.3647 0.074 Uiso 1 1 calc R . .
H10R H -0.0264 0.8927 0.4069 0.074 Uiso 1 1 calc R . .
C110 C -0.0691(9) 0.7427(15) 0.3551(7) 0.062(5) Uani 1 1 d D . .
H11A H -0.0957 0.7119 0.3857 0.075 Uiso 1 1 calc R . .
H11B H -0.1048 0.7878 0.3189 0.075 Uiso 1 1 calc R . .
C111 C -0.0976(8) 0.5803(13) 0.2829(8) 0.051(4) Uani 1 1 d D . .
H11C H -0.1253 0.6265 0.2430 0.061 Uiso 1 1 calc R . .
H11D H -0.1330 0.5556 0.3069 0.061 Uiso 1 1 calc R . .
C112 C -0.0647(9) 0.4767(13) 0.2611(7) 0.050(4) Uani 1 1 d D . .
H11E H -0.1044 0.4298 0.2295 0.060 Uiso 1 1 calc R . .
H11F H -0.0291 0.5012 0.2373 0.060 Uiso 1 1 calc R . .
O21 O 0.5374(10) 0.7244(16) 0.4680(9) 0.070(6) Uani 0.634(17) 1 d PD A 1
O22 O 0.5223(8) 0.8177(16) 0.3396(8) 0.069(6) Uani 0.634(17) 1 d PD A 1
O23 O 0.4205(9) 1.0020(16) 0.2931(8) 0.063(6) Uani 0.634(17) 1 d PD A 1
O24 O 0.3197(11) 1.0562(14) 0.3639(8) 0.061(5) Uani 0.634(17) 1 d PD A 1
O25 O 0.3462(9) 0.9702(13) 0.4945(8) 0.055(5) Uani 0.634(17) 1 d PD A 1
O26 O 0.4302(10) 0.7650(16) 0.5312(8) 0.072(6) Uani 0.634(17) 1 d PD A 1
C201 C 0.5756(15) 0.678(3) 0.4255(14) 0.079(12) Uani 0.634(17) 1 d PDU A 1
H20A H 0.5467 0.6125 0.3992 0.094 Uiso 0.634(17) 1 calc PR A 1
H20B H 0.6245 0.6477 0.4531 0.094 Uiso 0.634(17) 1 calc PR A 1
C202 C 0.5865(14) 0.766(3) 0.3796(17) 0.098(13) Uani 0.634(17) 1 d PD A 1
H20C H 0.6192 0.8277 0.4065 0.118 Uiso 0.634(17) 1 calc PR A 1
H20D H 0.6127 0.7305 0.3501 0.118 Uiso 0.634(17) 1 calc PR A 1
C203 C 0.5286(13) 0.894(2) 0.2901(13) 0.063(7) Uani 0.634(17) 1 d PDU A 1
H20E H 0.5512 0.8539 0.2592 0.075 Uiso 0.634(17) 1 calc PR A 1
H20F H 0.5616 0.9600 0.3114 0.075 Uiso 0.634(17) 1 calc PR A 1
C204 C 0.4532(16) 0.941(3) 0.2508(13) 0.070(10) Uani 0.634(17) 1 d PD A 1
H20G H 0.4582 0.9928 0.2146 0.084 Uiso 0.634(17) 1 calc PR A 1
H20H H 0.4205 0.8748 0.2293 0.084 Uiso 0.634(17) 1 calc PR A 1
C205 C 0.3493(13) 1.045(2) 0.2600(10) 0.074(7) Uani 0.634(17) 1 d PD A 1
H20I H 0.3153 0.9790 0.2421 0.089 Uiso 0.634(17) 1 calc PR A 1
H20J H 0.3513 1.0936 0.2213 0.089 Uiso 0.634(17) 1 calc PR A 1
C206 C 0.319(2) 1.115(3) 0.3051(13) 0.074(7) Uani 0.634(17) 1 d PD A 1
H20K H 0.3494 1.1871 0.3177 0.089 Uiso 0.634(17) 1 calc PR A 1
H20L H 0.2677 1.1383 0.2804 0.089 Uiso 0.634(17) 1 calc PR A 1
C207 C 0.2965(19) 1.118(2) 0.4114(13) 0.068(10) Uani 0.634(17) 1 d PD A 1
H20M H 0.2502 1.1617 0.3886 0.082 Uiso 0.634(17) 1 calc PR A 1
H20N H 0.3353 1.1755 0.4346 0.082 Uiso 0.634(17) 1 calc PR A 1
C208 C 0.2827(13) 1.035(2) 0.4623(12) 0.062(8) Uani 0.634(17) 1 d PD A 1
H20O H 0.2671 1.0793 0.4964 0.074 Uiso 0.634(17) 1 calc PR A 1
H20P H 0.2418 0.9814 0.4391 0.074 Uiso 0.634(17) 1 calc PR A 1
C209 C 0.3343(16) 0.891(2) 0.5417(12) 0.068(8) Uani 0.634(17) 1 d PD A 1
H20Q H 0.2943 0.8363 0.5184 0.081 Uiso 0.634(17) 1 calc PR A 1
H20R H 0.3177 0.9345 0.5757 0.081 Uiso 0.634(17) 1 calc PR A 1
C210 C 0.4030(18) 0.825(3) 0.5766(12) 0.085(11) Uani 0.634(17) 1 d PD A 1
H21A H 0.4416 0.8788 0.6033 0.102 Uiso 0.634(17) 1 calc PR A 1
H21B H 0.3918 0.7683 0.6083 0.102 Uiso 0.634(17) 1 calc PR A 1
C211 C 0.4965(17) 0.701(4) 0.5625(12) 0.100(17) Uani 0.634(17) 1 d PD A 1
H21C H 0.4872 0.6431 0.5944 0.120 Uiso 0.634(17) 1 calc PR A 1
H21D H 0.5364 0.7541 0.5881 0.120 Uiso 0.634(17) 1 calc PR A 1
C212 C 0.5197(19) 0.641(2) 0.5099(14) 0.082(10) Uani 0.634(17) 1 d PDU A 1
H21E H 0.5636 0.5911 0.5310 0.099 Uiso 0.634(17) 1 calc PR A 1
H21F H 0.4789 0.5901 0.4829 0.099 Uiso 0.634(17) 1 calc PR A 1
O1A O 0.537(2) 0.730(4) 0.385(2) 0.130(19) Uani 0.366(17) 1 d PDU A 2
O2A O 0.479(2) 0.909(3) 0.2922(17) 0.102(15) Uani 0.366(17) 1 d PDU A 2
O3A O 0.359(2) 1.041(4) 0.3092(17) 0.118(17) Uani 0.366(17) 1 d PDU A 2
O4A O 0.334(2) 1.041(3) 0.4342(15) 0.120(18) Uani 0.366(17) 1 d PDU A 2
O5A O 0.398(2) 0.869(3) 0.5285(15) 0.106(16) Uani 0.366(17) 1 d PDU A 2
O6A O 0.5034(16) 0.716(3) 0.5040(16) 0.088(13) Uani 0.366(17) 1 d PD A 2
C1A C 0.562(3) 0.744(6) 0.329(3) 0.130(19) Uani 0.366(17) 1 d PD A 2
H1A1 H 0.5683 0.6666 0.3107 0.155 Uiso 0.366(17) 1 calc PR A 2
H1A2 H 0.6114 0.7825 0.3433 0.155 Uiso 0.366(17) 1 calc PR A 2
C2A C 0.513(4) 0.813(5) 0.275(2) 0.13(3) Uani 0.366(17) 1 d PDU A 2
H2A1 H 0.5412 0.8383 0.2450 0.153 Uiso 0.366(17) 1 calc PR A 2
H2A2 H 0.4728 0.7603 0.2485 0.153 Uiso 0.366(17) 1 calc PR A 2
C3A C 0.435(4) 0.980(6) 0.242(2) 0.14(4) Uani 0.366(17) 1 d PDU A 2
H3A1 H 0.3941 0.9327 0.2120 0.168 Uiso 0.366(17) 1 calc PR A 2
H3A2 H 0.4652 1.0103 0.2140 0.168 Uiso 0.366(17) 1 calc PR A 2
C4A C 0.403(3) 1.080(4) 0.270(3) 0.13(3) Uani 0.366(17) 1 d PDU A 2
H4A1 H 0.4438 1.1290 0.2982 0.155 Uiso 0.366(17) 1 calc PR A 2
H4A2 H 0.3721 1.1284 0.2325 0.155 Uiso 0.366(17) 1 calc PR A 2
C5A C 0.309(3) 1.119(5) 0.322(3) 0.079(19) Uani 0.366(17) 1 d PDU A 2
H5A1 H 0.2663 1.1284 0.2808 0.095 Uiso 0.366(17) 1 calc PR A 2
H5A2 H 0.3337 1.1959 0.3329 0.095 Uiso 0.366(17) 1 calc PR A 2
C6A C 0.280(2) 1.087(5) 0.378(2) 0.09(2) Uani 0.366(17) 1 d PDU A 2
H6A1 H 0.2575 1.1565 0.3924 0.112 Uiso 0.366(17) 1 calc PR A 2
H6A2 H 0.2397 1.0283 0.3616 0.112 Uiso 0.366(17) 1 calc PR A 2
C7A C 0.314(3) 1.029(5) 0.494(2) 0.120(18) Uani 0.366(17) 1 d PD A 2
H7A1 H 0.2704 0.9768 0.4851 0.144 Uiso 0.366(17) 1 calc PR A 2
H7A2 H 0.3008 1.1055 0.5081 0.144 Uiso 0.366(17) 1 calc PR A 2
C8A C 0.379(3) 0.978(4) 0.5480(19) 0.13(3) Uani 0.366(17) 1 d PDU A 2
H8A1 H 0.4224 1.0309 0.5569 0.156 Uiso 0.366(17) 1 calc PR A 2
H8A2 H 0.3658 0.9695 0.5902 0.156 Uiso 0.366(17) 1 calc PR A 2
C9A C 0.453(3) 0.813(5) 0.5807(19) 0.11(3) Uani 0.366(17) 1 d PDU A 2
H9A1 H 0.4334 0.7991 0.6192 0.132 Uiso 0.366(17) 1 calc PR A 2
H9A2 H 0.4973 0.8638 0.5967 0.132 Uiso 0.366(17) 1 calc PR A 2
C10A C 0.475(4) 0.700(4) 0.557(3) 0.088(13) Uani 0.366(17) 1 d PDU A 2
H10S H 0.5127 0.6610 0.5949 0.105 Uiso 0.366(17) 1 calc PR A 2
H10T H 0.4308 0.6478 0.5425 0.105 Uiso 0.366(17) 1 calc PR A 2
C11A C 0.517(5) 0.613(3) 0.472(3) 0.18(5) Uani 0.366(17) 1 d PDU A 2
H11G H 0.4698 0.5801 0.4430 0.215 Uiso 0.366(17) 1 calc PR A 2
H11H H 0.5420 0.5545 0.5061 0.215 Uiso 0.366(17) 1 calc PR A 2
C12A C 0.566(5) 0.640(6) 0.430(3) 0.15(5) Uani 0.366(17) 1 d PDU A 2
H12A H 0.6158 0.6610 0.4591 0.180 Uiso 0.366(17) 1 calc PR A 2
H12B H 0.5705 0.5692 0.4038 0.180 Uiso 0.366(17) 1 calc PR A 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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
As14 As11 As12 100.20(7) . . ?
As14 As11 As13 103.64(7) . . ?
As12 As11 As13 98.86(7) . . ?
As15 As12 As11 101.24(7) . . ?
As15 As12 Tl1 72.23(5) . . ?
As11 As12 Tl1 89.97(6) . . ?
As16 As13 As11 100.36(7) . . ?
As16 As13 Tl1 72.74(5) . . ?
As11 As13 Tl1 89.50(5) . . ?
As16 As13 K2 84.36(7) . . ?
As11 As13 K2 83.27(7) . . ?
Tl1 As13 K2 154.35(7) . . ?
As17 As14 As11 99.36(7) . . ?
As17 As14 K2 88.13(8) . . ?
As11 As14 K2 92.85(8) . . ?
As17 As14 K1 72.80(7) . . ?
As11 As14 K1 104.93(7) . . ?
K2 As14 K1 155.60(8) . . ?
As12 As15 As17 103.56(7) . . ?
As12 As15 As16 102.61(7) . . ?
As17 As15 As16 57.40(6) . . ?
As12 As15 Tl1 62.11(5) . . ?
As17 As15 Tl1 116.55(6) . . ?
As16 As15 Tl1 66.15(5) . . ?
As12 As15 K1 76.50(7) . . ?
As17 As15 K1 67.31(6) . . ?
As16 As15 K1 122.94(7) . . ?
Tl1 As15 K1 138.37(6) . . ?
As13 As16 As17 104.71(7) . . ?
As13 As16 As15 102.80(7) . . ?
As17 As16 As15 58.25(6) . . ?
As13 As16 Tl1 61.88(5) . . ?
As17 As16 Tl1 116.06(6) . . ?
As15 As16 Tl1 64.77(5) . . ?
As14 As17 As16 107.08(7) . . ?
As14 As17 As15 105.27(7) . . ?
As16 As17 As15 64.36(6) . . ?
As14 As17 K1 69.74(7) . . ?
As16 As17 K1 136.41(8) . . ?
As15 As17 K1 74.48(7) . . ?
As12 Tl1 As13 77.58(4) . . ?
As12 Tl1 As15 45.66(4) . . ?
As13 Tl1 As15 79.91(4) . . ?
As12 Tl1 As16 79.31(4) . . ?
As13 Tl1 As16 45.39(4) . . ?
As15 Tl1 As16 49.08(4) . . ?
O16 K1 O14 117.7(3) . . ?
O16 K1 O12 115.9(3) . . ?
O14 K1 O12 116.3(3) . . ?
O16 K1 O11 58.4(3) . . ?
O14 K1 O11 154.7(3) . . ?
O12 K1 O11 57.9(3) . . ?
O16 K1 O15 59.8(3) . . ?
O14 K1 O15 57.9(3) . . ?
O12 K1 O15 148.2(3) . . ?
O11 K1 O15 112.4(3) . . ?
O16 K1 O13 148.9(3) . . ?
O14 K1 O13 57.9(3) . . ?
O12 K1 O13 58.4(3) . . ?
O11 K1 O13 111.0(3) . . ?
O15 K1 O13 107.5(3) . . ?
O16 K1 As14 100.5(2) . . ?
O14 K1 As14 74.0(2) . . ?
O12 K1 As14 125.7(2) . . ?
O11 K1 As14 130.6(2) . . ?
O15 K1 As14 84.5(2) . . ?
O13 K1 As14 106.6(2) . . ?
O16 K1 As17 133.1(2) . . ?
O14 K1 As17 77.3(2) . . ?
O12 K1 As17 90.1(2) . . ?
O11 K1 As17 125.0(2) . . ?
O15 K1 As17 115.9(2) . . ?
O13 K1 As17 77.8(2) . . ?
As14 K1 As17 37.46(5) . . ?
O16 K1 As15 116.0(2) . . ?
O14 K1 As15 114.4(2) . . ?
O12 K1 As15 66.48(19) . . ?
O11 K1 As15 86.8(2) . . ?
O15 K1 As15 145.3(2) . . ?
O13 K1 As15 90.7(2) . . ?
As14 K1 As15 61.61(6) . . ?
As17 K1 As15 38.22(5) . . ?
O5A K2 O3A 117.7(9) . . ?
O5A K2 O22 134.2(9) . . ?
O3A K2 O22 87.7(8) . . ?
O5A K2 O4A 59.3(6) . . ?
O3A K2 O4A 59.0(7) . . ?
O22 K2 O4A 135.6(9) . . ?
O5A K2 O24 88.1(6) . . ?
O3A K2 O24 31.7(7) . . ?
O22 K2 O24 117.9(5) . . ?
O4A K2 O24 28.9(6) . . ?
O5A K2 O6A 59.4(7) . . ?
O3A K2 O6A 156.4(12) . . ?
O22 K2 O6A 81.9(7) . . ?
O4A K2 O6A 116.4(8) . . ?
O24 K2 O6A 144.5(7) . . ?
O5A K2 O23 136.9(8) . . ?
O3A K2 O23 28.1(7) . . ?
O22 K2 O23 59.6(4) . . ?
O4A K2 O23 83.9(8) . . ?
O24 K2 O23 59.1(4) . . ?
O6A K2 O23 136.4(8) . . ?
O5A K2 O21 79.9(7) . . ?
O3A K2 O21 140.8(10) . . ?
O22 K2 O21 59.2(4) . . ?
O4A K2 O21 131.1(8) . . ?
O24 K2 O21 151.9(6) . . ?
O6A K2 O21 22.7(7) . . ?
O23 K2 O21 115.3(5) . . ?
O5A K2 O26 27.2(6) . . ?
O3A K2 O26 144.8(8) . . ?
O22 K2 O26 116.8(5) . . ?
O4A K2 O26 86.4(7) . . ?
O24 K2 O26 115.1(4) . . ?
O6A K2 O26 35.3(6) . . ?
O23 K2 O26 156.6(6) . . ?
O21 K2 O26 57.8(4) . . ?
O5A K2 O1A 114.7(9) . . ?
O3A K2 O1A 114.8(9) . . ?
O22 K2 O1A 27.1(8) . . ?
O4A K2 O1A 151.8(13) . . ?
O24 K2 O1A 144.3(9) . . ?
O6A K2 O1A 56.7(7) . . ?
O23 K2 O1A 86.7(8) . . ?
O21 K2 O1A 34.9(7) . . ?
O26 K2 O1A 92.0(8) . . ?
O5A K2 O25 30.9(5) . . ?
O3A K2 O25 88.0(8) . . ?
O22 K2 O25 148.7(5) . . ?
O4A K2 O25 29.0(7) . . ?
O24 K2 O25 57.4(4) . . ?
O6A K2 O25 90.0(7) . . ?
O23 K2 O25 111.9(5) . . ?
O21 K2 O25 109.0(5) . . ?
O26 K2 O25 57.7(4) . . ?
O1A K2 O25 142.1(9) . . ?
O5A K2 O2A 149.5(12) . . ?
O3A K2 O2A 58.5(7) . . ?
O22 K2 O2A 29.6(7) . . ?
O4A K2 O2A 112.9(9) . . ?
O24 K2 O2A 89.6(8) . . ?
O6A K2 O2A 110.8(8) . . ?
O23 K2 O2A 30.5(7) . . ?
O21 K2 O2A 88.1(8) . . ?
O26 K2 O2A 144.3(9) . . ?
O1A K2 O2A 56.6(7) . . ?
O25 K2 O2A 138.4(8) . . ?
C112 O11 C101 112.4(10) . . ?
C112 O11 K1 109.3(8) . . ?
C101 O11 K1 107.7(7) . . ?
C102 O12 C103 115.1(10) . . ?
C102 O12 K1 118.3(7) . . ?
C103 O12 K1 118.2(7) . . ?
C105 O13 C104 112.1(10) . . ?
C105 O13 K1 109.2(8) . . ?
C104 O13 K1 110.6(8) . . ?
C106 O14 C107 110.7(10) . . ?
C106 O14 K1 119.7(8) . . ?
C107 O14 K1 119.8(8) . . ?
C108 O15 C109 112.5(12) . . ?
C108 O15 K1 108.8(8) . . ?
C109 O15 K1 107.7(8) . . ?
C110 O16 C111 111.7(11) . . ?
C110 O16 K1 117.5(8) . . ?
C111 O16 K1 120.2(7) . . ?
O11 C101 C102 108.4(11) . . ?
O11 C101 H10A 110.0 . . ?
C102 C101 H10A 110.0 . . ?
O11 C101 H10B 110.0 . . ?
C102 C101 H10B 110.0 . . ?
H10A C101 H10B 108.4 . . ?
O12 C102 C101 110.7(11) . . ?
O12 C102 H10C 109.5 . . ?
C101 C102 H10C 109.5 . . ?
O12 C102 H10D 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 108.1 . . ?
O12 C103 C104 110.0(11) . . ?
O12 C103 H10E 109.7 . . ?
C104 C103 H10E 109.7 . . ?
O12 C103 H10F 109.7 . . ?
C104 C103 H10F 109.7 . . ?
H10E C103 H10F 108.2 . . ?
O13 C104 C103 109.3(11) . . ?
O13 C104 H10G 109.8 . . ?
C103 C104 H10G 109.8 . . ?
O13 C104 H10H 109.8 . . ?
C103 C104 H10H 109.8 . . ?
H10G C104 H10H 108.3 . . ?
O13 C105 C106 110.1(11) . . ?
O13 C105 H10I 109.6 . . ?
C106 C105 H10I 109.6 . . ?
O13 C105 H10J 109.6 . . ?
C106 C105 H10J 109.6 . . ?
H10I C105 H10J 108.2 . . ?
O14 C106 C105 109.3(11) . . ?
O14 C106 H10K 109.8 . . ?
C105 C106 H10K 109.8 . . ?
O14 C106 H10L 109.8 . . ?
C105 C106 H10L 109.8 . . ?
H10K C106 H10L 108.3 . . ?
O14 C107 C108 108.7(11) . . ?
O14 C107 H10M 109.9 . . ?
C108 C107 H10M 109.9 . . ?
O14 C107 H10N 109.9 . . ?
C108 C107 H10N 109.9 . . ?
H10M C107 H10N 108.3 . . ?
O15 C108 C107 110.0(13) . . ?
O15 C108 H10O 109.7 . . ?
C107 C108 H10O 109.7 . . ?
O15 C108 H10P 109.7 . . ?
C107 C108 H10P 109.7 . . ?
H10O C108 H10P 108.2 . . ?
O15 C109 C110 109.8(12) . . ?
O15 C109 H10Q 109.7 . . ?
C110 C109 H10Q 109.7 . . ?
O15 C109 H10R 109.7 . . ?
C110 C109 H10R 109.7 . . ?
H10Q C109 H10R 108.2 . . ?
O16 C110 C109 108.8(12) . . ?
O16 C110 H11A 109.9 . . ?
C109 C110 H11A 109.9 . . ?
O16 C110 H11B 109.9 . . ?
C109 C110 H11B 109.9 . . ?
H11A C110 H11B 108.3 . . ?
O16 C111 C112 109.8(11) . . ?
O16 C111 H11C 109.7 . . ?
C112 C111 H11C 109.7 . . ?
O16 C111 H11D 109.7 . . ?
C112 C111 H11D 109.7 . . ?
H11C C111 H11D 108.2 . . ?
O11 C112 C111 109.3(12) . . ?
O11 C112 H11E 109.8 . . ?
C111 C112 H11E 109.8 . . ?
O11 C112 H11F 109.8 . . ?
C111 C112 H11F 109.8 . . ?
H11E C112 H11F 108.3 . . ?
C212 O21 C201 113.3(19) . . ?
C212 O21 K2 109.3(15) . . ?
C201 O21 K2 113.1(13) . . ?
C202 O22 C203 117.6(17) . . ?
C202 O22 K2 117.2(14) . . ?
C203 O22 K2 119.0(12) . . ?
C205 O23 C204 114.0(16) . . ?
C205 O23 K2 106.5(12) . . ?
C204 O23 K2 108.9(16) . . ?
C207 O24 C206 117.0(17) . . ?
C207 O24 K2 122.8(12) . . ?
C206 O24 K2 117.6(13) . . ?
C208 O25 C209 112.6(17) . . ?
C208 O25 K2 111.7(12) . . ?
C209 O25 K2 110.7(12) . . ?
C210 O26 C211 113.7(18) . . ?
C210 O26 K2 121.2(13) . . ?
C211 O26 K2 118.5(13) . . ?
O21 C201 C202 111(2) . . ?
O21 C201 H20A 109.5 . . ?
C202 C201 H20A 109.5 . . ?
O21 C201 H20B 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 108.1 . . ?
O22 C202 C201 115(2) . . ?
O22 C202 H20C 108.5 . . ?
C201 C202 H20C 108.5 . . ?
O22 C202 H20D 108.5 . . ?
C201 C202 H20D 108.5 . . ?
H20C C202 H20D 107.5 . . ?
O22 C203 C204 110.2(19) . . ?
O22 C203 H20E 109.6 . . ?
C204 C203 H20E 109.6 . . ?
O22 C203 H20F 109.6 . . ?
C204 C203 H20F 109.6 . . ?
H20E C203 H20F 108.1 . . ?
O23 C204 C203 111.0(19) . . ?
O23 C204 H20G 109.4 . . ?
C203 C204 H20G 109.4 . . ?
O23 C204 H20H 109.4 . . ?
C203 C204 H20H 109.4 . . ?
H20G C204 H20H 108.0 . . ?
O23 C205 C206 112(2) . . ?
O23 C205 K2 51.1(10) . . ?
C206 C205 K2 85.2(13) . . ?
O23 C205 H20I 109.2 . . ?
C206 C205 H20I 109.2 . . ?
K2 C205 H20I 79.2 . . ?
O23 C205 H20J 109.2 . . ?
C206 C205 H20J 109.2 . . ?
K2 C205 H20J 159.8 . . ?
H20I C205 H20J 107.9 . . ?
O24 C206 C205 113(2) . . ?
O24 C206 H20K 108.9 . . ?
C205 C206 H20K 108.9 . . ?
O24 C206 H20L 108.9 . . ?
C205 C206 H20L 108.9 . . ?
H20K C206 H20L 107.8 . . ?
O24 C207 C208 109.2(18) . . ?
O24 C207 H20M 109.8 . . ?
C208 C207 H20M 109.8 . . ?
O24 C207 H20N 109.8 . . ?
C208 C207 H20N 109.8 . . ?
H20M C207 H20N 108.3 . . ?
O25 C208 C207 111.7(18) . . ?
O25 C208 H20O 109.3 . . ?
C207 C208 H20O 109.3 . . ?
O25 C208 H20P 109.3 . . ?
C207 C208 H20P 109.3 . . ?
H20O C208 H20P 107.9 . . ?
O25 C209 C210 112(2) . . ?
O25 C209 H20Q 109.2 . . ?
C210 C209 H20Q 109.2 . . ?
O25 C209 H20R 109.2 . . ?
C210 C209 H20R 109.2 . . ?
H20Q C209 H20R 107.9 . . ?
O26 C210 C209 111.8(19) . . ?
O26 C210 H21A 109.3 . . ?
C209 C210 H21A 109.3 . . ?
O26 C210 H21B 109.3 . . ?
C209 C210 H21B 109.3 . . ?
H21A C210 H21B 107.9 . . ?
O26 C211 C212 108.9(19) . . ?
O26 C211 H21C 109.9 . . ?
C212 C211 H21C 109.9 . . ?
O26 C211 H21D 109.9 . . ?
C212 C211 H21D 109.9 . . ?
H21C C211 H21D 108.3 . . ?
O21 C212 C211 109(2) . . ?
O21 C212 H21E 109.9 . . ?
C211 C212 H21E 109.9 . . ?
O21 C212 H21F 109.9 . . ?
C211 C212 H21F 109.9 . . ?
H21E C212 H21F 108.3 . . ?
C12A O1A C1A 119(2) . . ?
C12A O1A K2 118(2) . . ?
C1A O1A K2 122.0(18) . . ?
C2A O2A C3A 120(3) . . ?
C2A O2A K2 111(3) . . ?
C3A O2A K2 112(3) . . ?
C5A O3A C4A 118(3) . . ?
C5A O3A K2 118.5(16) . . ?
C4A O3A K2 120.1(19) . . ?
C6A O4A C7A 117(2) . . ?
C6A O4A K2 110(2) . . ?
C7A O4A K2 116(2) . . ?
C8A O5A C9A 112(2) . . ?
C8A O5A K2 117(2) . . ?
C9A O5A K2 118(2) . . ?
C10A O6A C11A 116(3) . . ?
C10A O6A K2 113(2) . . ?
C11A O6A K2 104(3) . . ?
O1A C1A C2A 114(3) . . ?
O1A C1A H1A1 108.8 . . ?
C2A C1A H1A1 108.8 . . ?
O1A C1A H1A2 108.8 . . ?
C2A C1A H1A2 108.8 . . ?
H1A1 C1A H1A2 107.7 . . ?
O2A C2A C1A 118(3) . . ?
O2A C2A H2A1 107.7 . . ?
C1A C2A H2A1 107.7 . . ?
O2A C2A H2A2 107.7 . . ?
C1A C2A H2A2 107.7 . . ?
H2A1 C2A H2A2 107.1 . . ?
O2A C3A C4A 112(3) . . ?
O2A C3A H3A1 109.2 . . ?
C4A C3A H3A1 109.2 . . ?
O2A C3A H3A2 109.2 . . ?
C4A C3A H3A2 109.2 . . ?
H3A1 C3A H3A2 107.9 . . ?
O3A C4A C3A 111(3) . . ?
O3A C4A H4A1 109.4 . . ?
C3A C4A H4A1 109.4 . . ?
O3A C4A H4A2 109.4 . . ?
C3A C4A H4A2 109.4 . . ?
H4A1 C4A H4A2 108.0 . . ?
O3A C5A C6A 115(3) . . ?
O3A C5A H5A1 108.4 . . ?
C6A C5A H5A1 108.4 . . ?
O3A C5A H5A2 108.4 . . ?
C6A C5A H5A2 108.4 . . ?
H5A1 C5A H5A2 107.5 . . ?
O4A C6A C5A 113(3) . . ?
O4A C6A H6A1 108.9 . . ?
C5A C6A H6A1 108.9 . . ?
O4A C6A H6A2 108.9 . . ?
C5A C6A H6A2 108.9 . . ?
H6A1 C6A H6A2 107.7 . . ?
O4A C7A C8A 109(3) . . ?
O4A C7A H7A1 109.9 . . ?
C8A C7A H7A1 109.9 . . ?
O4A C7A H7A2 109.9 . . ?
C8A C7A H7A2 109.9 . . ?
H7A1 C7A H7A2 108.3 . . ?
O5A C8A C7A 111(3) . . ?
O5A C8A H8A1 109.5 . . ?
C7A C8A H8A1 109.5 . . ?
O5A C8A H8A2 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 108.1 . . ?
O5A C9A C10A 111(3) . . ?
O5A C9A H9A1 109.4 . . ?
C10A C9A H9A1 109.4 . . ?
O5A C9A H9A2 109.4 . . ?
C10A C9A H9A2 109.4 . . ?
H9A1 C9A H9A2 108.0 . . ?
O6A C10A C9A 111(3) . . ?
O6A C10A H10S 109.5 . . ?
C9A C10A H10S 109.5 . . ?
O6A C10A H10T 109.5 . . ?
C9A C10A H10T 109.5 . . ?
H10S C10A H10T 108.1 . . ?
O6A C11A C12A 110(3) . . ?
O6A C11A H11G 109.6 . . ?
C12A C11A H11G 109.6 . . ?
O6A C11A H11H 109.6 . . ?
C12A C11A H11H 109.6 . . ?
H11G C11A H11H 108.1 . . ?
O1A C12A C11A 111(3) . . ?
O1A C12A H12A 109.3 . . ?
C11A C12A H12A 109.3 . . ?
O1A C12A H12B 109.3 . . ?
C11A C12A H12B 109.3 . . ?
H12A C12A H12B 108.0 . . ?
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
As11 As14 2.3556(19) . ?
As11 As12 2.4149(19) . ?
As11 As13 2.4176(19) . ?
As12 As15 2.363(2) . ?
As12 Tl1 2.9209(16) . ?
As13 As16 2.372(2) . ?
As13 Tl1 2.9385(15) . ?
As13 K2 3.825(3) . ?
As14 As17 2.354(2) . ?
As14 K2 3.457(3) . ?
As14 K1 3.631(3) . ?
As15 As17 2.479(2) . ?
As15 As16 2.629(2) . ?
As15 Tl1 3.1469(16) . ?
As15 K1 3.861(3) . ?
As16 As17 2.456(2) . ?
As16 Tl1 3.1818(16) . ?
As17 K1 3.697(3) . ?
K1 O16 2.800(9) . ?
K1 O14 2.876(9) . ?
K1 O12 2.883(9) . ?
K1 O11 2.909(9) . ?
K1 O15 2.929(9) . ?
K1 O13 2.940(9) . ?
K2 O5A 2.80(3) . ?
K2 O3A 2.82(3) . ?
K2 O22 2.826(15) . ?
K2 O4A 2.82(3) . ?
K2 O24 2.841(16) . ?
K2 O6A 2.87(2) . ?
K2 O23 2.857(16) . ?
K2 O21 2.864(16) . ?
K2 O26 2.868(15) . ?
K2 O1A 2.90(3) . ?
K2 O25 2.961(15) . ?
K2 O2A 3.00(3) . ?
O11 C112 1.403(16) . ?
O11 C101 1.429(16) . ?
O12 C102 1.397(16) . ?
O12 C103 1.398(15) . ?
O13 C105 1.407(17) . ?
O13 C104 1.413(16) . ?
O14 C106 1.413(16) . ?
O14 C107 1.424(16) . ?
O15 C108 1.394(19) . ?
O15 C109 1.400(15) . ?
O16 C110 1.403(16) . ?
O16 C111 1.439(17) . ?
C101 C102 1.47(2) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.51(2) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.49(2) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.51(2) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.50(2) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.48(2) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
O21 C212 1.41(2) . ?
O21 C201 1.41(2) . ?
O22 C202 1.37(2) . ?
O22 C203 1.39(2) . ?
O23 C205 1.40(2) . ?
O23 C204 1.41(2) . ?
O24 C207 1.39(2) . ?
O24 C206 1.40(2) . ?
O25 C208 1.39(2) . ?
O25 C209 1.40(2) . ?
O26 C210 1.38(2) . ?
O26 C211 1.43(2) . ?
C201 C202 1.45(3) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.50(2) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 C206 1.47(2) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 C208 1.51(3) . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 C210 1.49(3) . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.47(3) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
O1A C12A 1.39(2) . ?
O1A C1A 1.40(2) . ?
O2A C2A 1.37(2) . ?
O2A C3A 1.39(2) . ?
O3A C5A 1.39(2) . ?
O3A C4A 1.40(2) . ?
O4A C6A 1.40(2) . ?
O4A C7A 1.40(2) . ?
O5A C8A 1.39(2) . ?
O5A C9A 1.41(2) . ?
O6A C10A 1.38(2) . ?
O6A C11A 1.43(2) . ?
C1A C2A 1.44(3) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.50(3) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.48(3) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.51(3) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.49(3) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10S 0.9900 . ?
C10A H10T 0.9900 . ?
C11A C12A 1.47(3) . ?
C11A H11G 0.9900 . ?
C11A H11H 0.9900 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
