#------------------------------------------------------------------------------ #$Date: 2021-06-11 01:28:24 +0300 (Fri, 11 Jun 2021) $ #$Revision: 266369 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003953.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_4003953 loop_ _publ_author_name 'Mark, Justin' 'Woo, Katherine E.' 'Zhu, Weidi' 'Ji, Bingheng' 'Lee, Shannon J.' 'Adeyemi, Adedoyin N.' 'Sen, Sabyasachi' 'Kovnir, Kirill' _publ_section_title ; Two-Dimensional and Three-Dimensional Tetrel-Arsenide Frameworks Templated by Li and Cs Cations ; _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/acs.chemmater.1c01053 _journal_year 2021 _chemical_formula_sum 'As Cs0.11 Si0.95 Zn0.05' _chemical_formula_weight 119.39 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 91.863(2) _cell_angle_gamma 90 _cell_formula_units_Z 24 _cell_length_a 35.201(3) _cell_length_b 3.6649(3) _cell_length_c 9.9848(9) _cell_measurement_reflns_used 5394 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 32.75 _cell_measurement_theta_min 2.31 _cell_volume 1287.44(19) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0782 _diffrn_reflns_av_unetI/netI 0.0414 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 17003 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.993 _diffrn_reflns_theta_min 2.313 _exptl_absorpt_coefficient_mu 18.240 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_correction_T_min 0.599 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Bruker SADABS' _exptl_crystal_colour black _exptl_crystal_density_diffrn 3.696 _exptl_crystal_description needle _exptl_crystal_F_000 1291 _exptl_crystal_size_max 0.153 _exptl_crystal_size_mid 0.019 _exptl_crystal_size_min 0.016 _refine_diff_density_max 1.771 _refine_diff_density_min -1.866 _refine_diff_density_rms 0.258 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 85 _refine_ls_number_reflns 1947 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.117 _refine_ls_R_factor_all 0.0619 _refine_ls_R_factor_gt 0.0392 _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/[\s^2^(Fo^2^)+(0.0119P)^2^+23.8750P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0619 _refine_ls_wR_factor_ref 0.0662 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1498 _reflns_number_total 1947 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cm1c01053_si_002.cif _cod_data_source_block shelx _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 4003953 _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. ; _shelx_estimated_absorpt_t_min 0.167 _shelx_estimated_absorpt_t_max 0.759 _shelx_res_file ; TITL KW358_0m_a.res in C2/m shelx.res created by SHELXL-2018/3 at 11:43:02 on 01-Sep-2020 REM Old TITL KW358_0m in C2/m REM SHELXT solution in C2/m REM R1 0.238, Rweak 0.013, Alpha 0.031, Orientation as input REM Formula found by SHELXT: As7 Cs6 CELL 0.71073 35.2010 3.6649 9.9848 90.000 91.863 90.000 ZERR 24.000 0.0029 0.0003 0.0009 0.000 0.002 0.000 LATT 7 SYMM -X, Y, -Z SFAC SI AS Zn CS UNIT 22.83 24.00 1.17 2.63 TEMP -173.150 SIZE 0.016 0.019 0.153 L.S. 10 LIST 6 FMAP 2 PLAN -20 bond acta omit -2 58 exyz Si1 Zn1 eadp si1 Zn1 exyz Si2 Zn2 eadp si2 Zn2 WGHT 0.011900 23.874998 FVAR 0.12615 0.96499 0.74145 0.24722 0.08129 AS1 2 0.476139 1.500000 0.216707 10.50000 0.00521 0.00557 = 0.00705 0.00000 -0.00034 0.00000 AS2 2 0.695587 0.000000 0.117541 10.50000 0.00624 0.00826 = 0.00981 0.00000 -0.00303 0.00000 AS3 2 0.656054 0.500000 0.451602 10.50000 0.00561 0.00436 = 0.01379 0.00000 -0.00320 0.00000 AS4 2 0.600992 0.500000 0.091583 10.50000 0.00727 0.00636 = 0.01017 0.00000 0.00097 0.00000 AS5 2 0.562581 0.000000 0.423895 10.50000 0.00619 0.00585 = 0.00773 0.00000 -0.00013 0.00000 AS6 2 0.719290 0.000000 0.711729 10.50000 0.00541 0.00537 = 0.00924 0.00000 -0.00186 0.00000 SI1 1 0.570319 0.000000 0.187416 20.50000 0.00589 0.00841 = 0.00635 0.00000 0.00000 0.00000 ZN1 3 0.570319 0.000000 0.187416 -20.50000 0.00589 0.00841 = 0.00635 0.00000 0.00000 0.00000 SI2 1 0.661107 0.500000 0.210708 30.50000 0.00561 0.00508 = 0.01140 0.00000 -0.00241 0.00000 ZN2 3 0.661107 0.500000 0.210708 -30.50000 0.00561 0.00508 = 0.01140 0.00000 -0.00241 0.00000 SI3 1 0.519255 -0.500000 0.407978 10.50000 0.00481 0.00500 = 0.00550 0.00000 -0.00005 0.00000 SI4 1 0.761582 -0.500000 0.697973 10.50000 0.00691 0.00600 = 0.00753 0.00000 -0.00062 0.00000 SI5 1 0.698220 0.000000 0.483512 10.50000 0.00496 0.00716 = 0.00925 0.00000 -0.00069 0.00000 SI6 1 0.506573 0.000000 0.114218 10.50000 0.00617 0.00627 = 0.00781 0.00000 0.00020 0.00000 CS1 4 0.618503 -0.085977 0.762730 41.00000 0.01186 CS2 4 0.621187 -0.200438 0.762844 51.00000 0.01467 HKLF 4 REM KW358_0m_a.res in C2/m REM wR2 = 0.0662, GooF = S = 1.117, Restrained GooF = 1.117 for all data REM R1 = 0.0392 for 1498 Fo > 4sig(Fo) and 0.0619 for all 1947 data REM 85 parameters refined using 0 restraints END WGHT 0.0116 23.9875 REM Highest difference peak 1.771, deepest hole -1.866, 1-sigma level 0.258 Q1 1 0.6289 -0.5000 0.7749 10.50000 0.05 1.77 Q2 1 0.6611 0.5000 0.3023 10.50000 0.05 1.39 Q3 1 0.6286 -0.1216 0.8075 11.00000 0.05 1.27 Q4 1 0.6127 -0.1188 0.7140 11.00000 0.05 1.04 Q5 1 0.6710 -0.5000 0.1344 10.50000 0.05 1.02 Q6 1 0.5913 1.0000 0.1191 10.50000 0.05 1.01 Q7 1 0.6382 0.0000 0.6893 10.50000 0.05 1.00 Q8 1 0.7366 0.0000 -0.1243 10.50000 0.05 0.96 Q9 1 0.6700 0.0000 0.2803 10.50000 0.05 0.93 Q10 1 0.5621 0.0000 0.3264 10.50000 0.05 0.92 Q11 1 0.5518 1.5000 0.1485 10.50000 0.05 0.92 Q12 1 0.7191 0.0000 0.7804 10.50000 0.05 0.91 Q13 1 0.6291 0.0000 0.3797 10.50000 0.05 0.91 Q14 1 0.7092 -0.5000 0.7080 10.50000 0.05 0.90 Q15 1 0.6473 0.0000 0.1842 10.50000 0.05 0.88 Q16 1 0.4995 1.5000 0.0595 10.50000 0.05 0.87 Q17 1 0.6584 -0.5000 0.0420 10.50000 0.05 0.85 Q18 1 0.5265 1.5000 0.1008 10.50000 0.05 0.83 Q19 1 0.5065 1.0000 0.0409 10.50000 0.05 0.80 Q20 1 0.4903 1.5000 0.2646 10.50000 0.05 0.79 ; _shelx_res_checksum 55411 _shelx_hkl_file ; -4 0 0 0.30 1.40 4 0 0 -1.00 2.20 -4 0 0 1.40 1.90 4 0 0 -2.30 1.40 6 0 0 73.09 4.20 6 0 0 65.99 4.00 6 0 0 72.99 5.30 -6 0 0 72.39 4.00 6 0 0 62.69 4.40 6 0 0 66.29 5.20 -6 0 0 68.09 4.40 8 0 0 8.10 4.20 -8 0 0 1.10 3.50 8 0 0 1.00 3.50 8 0 0 0.70 2.80 8 0 0 -6.00 3.60 8 0 0 3.80 3.60 8 0 0 -1.90 3.20 10 0 0 314.27 11.60 10 0 0 338.47 13.70 10 0 0 297.37 10.70 10 0 0 305.27 10.90 10 0 0 303.67 11.00 10 0 0 311.27 12.50 -10 0 0 319.67 11.60 12 0 0 34.50 5.80 12 0 0 62.09 7.50 12 0 0 46.50 6.50 12 0 0 51.69 7.90 12 0 0 48.80 6.70 -12 0 0 36.10 6.40 12 0 0 52.19 8.90 14 0 0 76.59 8.00 14 0 0 59.69 7.90 14 0 0 53.69 9.30 14 0 0 51.79 6.70 -14 0 0 59.69 7.40 14 0 0 58.19 7.80 14 0 0 67.99 10.20 16 0 0 71.19 11.30 16 0 0 59.89 8.80 16 0 0 70.59 9.10 16 0 0 57.59 10.00 16 0 0 64.99 11.00 -16 0 0 58.29 9.10 16 0 0 64.49 8.10 18 0 0 209.38 12.30 18 0 0 208.18 12.90 18 0 0 201.98 14.40 18 0 0 203.18 15.30 18 0 0 207.58 11.90 18 0 0 222.58 11.50 -18 0 0 203.98 11.80 20 0 0 5.10 7.40 20 0 0 7.00 8.80 -20 0 0 6.20 7.50 20 0 0 10.30 8.60 20 0 0 -11.90 7.50 20 0 0 -1.00 9.40 -22 0 0 2157.18 60.49 22 0 0 2082.99 59.39 22 0 0 2110.99 60.59 22 0 0 2187.18 64.99 22 0 0 2155.28 62.39 22 0 0 2046.70 58.99 24 0 0 711.23 25.60 24 0 0 724.23 28.80 24 0 0 675.63 25.60 -24 0 0 711.23 26.00 24 0 0 700.73 26.70 24 0 0 711.63 25.40 24 0 0 725.33 31.30 26 0 0 59.59 11.20 26 0 0 58.99 13.20 26 0 0 65.99 10.90 26 0 0 57.49 14.90 26 0 0 56.39 11.70 -26 0 0 46.50 10.90 26 0 0 69.49 13.10 28 0 0 527.25 23.10 -28 0 0 505.25 23.40 28 0 0 513.05 27.10 28 0 0 507.35 29.60 28 0 0 528.65 25.00 28 0 0 509.25 23.20 28 0 0 525.45 24.70 30 0 0 58.09 14.30 30 0 0 83.29 13.90 30 0 0 74.99 17.90 30 0 0 59.39 15.00 30 0 0 111.29 18.40 -30 0 0 78.69 13.20 32 0 0 664.93 29.00 -32 0 0 690.43 28.60 32 0 0 701.13 33.10 32 0 0 698.13 28.00 32 0 0 674.43 31.10 32 0 0 707.13 35.20 34 0 0 136.89 24.80 34 0 0 191.58 24.60 34 0 0 139.29 20.30 -34 0 0 114.09 19.70 34 0 0 157.48 20.10 36 0 0 10.20 13.30 36 0 0 -7.70 17.90 36 0 0 -3.60 18.50 -36 0 0 22.80 12.60 36 0 0 37.70 20.00 38 0 0 29.80 19.00 38 0 0 29.50 20.40 -38 0 0 61.79 16.50 38 0 0 23.90 24.90 38 0 0 40.80 16.10 -40 0 0 90.99 18.80 40 0 0 106.99 24.80 40 0 0 96.59 24.50 40 0 0 119.99 20.00 40 0 0 57.59 25.50 -42 0 0 59.59 18.20 42 0 0 147.69 28.70 42 0 0 66.99 27.90 42 0 0 90.69 28.10 -44 0 0 7.60 19.90 44 0 0 11.00 27.10 44 0 0 24.90 29.30 -46 0 0 279.37 31.90 46 0 0 286.67 41.20 46 0 0 255.27 42.60 -48 0 0 57.69 35.40 48 0 0 68.79 40.30 48 0 0 80.59 41.50 50 0 0 602.44 60.69 -50 0 0 714.23 43.60 50 0 0 584.74 65.69 52 0 0 6.60 45.90 -52 0 0 -4.10 28.80 52 0 0 -42.10 38.30 54 0 0 325.77 53.89 54 0 0 230.08 53.79 -54 0 0 290.57 40.50 -1 -1 0 5.00 4.00 1 -1 0 12.40 4.70 1 -1 0 8.20 4.90 -1 -1 0 1.00 4.30 1 1 0 4.40 3.80 1 1 0 -3.20 4.80 -1 1 0 22.70 4.80 -1 1 0 0.50 3.40 -1 1 0 3.80 4.50 -1 1 0 -2.40 4.60 1 1 0 6.70 4.10 1 1 0 -0.50 4.30 3 -1 0 154.78 9.00 3 -1 0 150.38 8.60 -3 1 0 140.79 6.70 -3 1 0 143.29 8.70 -3 1 0 142.39 6.30 3 1 0 139.99 8.30 3 1 0 149.09 8.60 3 1 0 131.79 8.30 -3 1 0 155.98 8.90 3 1 0 148.09 7.70 -3 1 0 144.39 7.40 -5 -1 0 223.08 9.20 5 -1 0 218.58 10.50 -5 -1 0 213.18 8.70 5 -1 0 228.88 11.50 5 -1 0 190.28 10.60 -5 1 0 213.78 10.50 -5 1 0 216.78 8.40 5 1 0 212.38 10.50 5 1 0 206.38 10.40 -5 1 0 208.58 8.60 5 1 0 214.98 9.60 5 1 0 212.08 9.60 -5 1 0 170.78 8.10 -5 1 0 217.28 10.40 -7 -1 0 3724.93 97.19 7 -1 0 3591.94 98.89 7 -1 0 3744.43 98.99 -7 -1 0 3590.34 95.99 7 -1 0 3696.73 99.19 7 -1 0 3818.92 99.19 -7 1 0 3709.13 98.39 -7 1 0 3779.12 98.09 -7 1 0 3755.82 96.79 7 1 0 3786.82 98.79 7 1 0 3796.22 97.29 7 1 0 3681.93 98.59 7 1 0 3840.22 97.89 9 -1 0 315.17 13.70 9 -1 0 297.67 14.80 -9 -1 0 310.47 12.50 9 -1 0 300.77 14.40 -9 -1 0 277.27 10.40 9 -1 0 303.37 14.10 9 1 0 299.27 12.20 9 1 0 310.17 14.20 -9 1 0 308.17 13.20 -9 1 0 299.87 11.60 9 1 0 302.77 12.70 9 1 0 303.47 13.80 11 -1 0 258.07 15.80 11 -1 0 279.27 14.50 11 -1 0 275.67 15.30 -11 -1 0 279.77 12.10 11 -1 0 268.27 13.80 11 1 0 275.57 13.20 11 1 0 271.47 14.50 11 1 0 276.87 12.80 11 1 0 252.97 13.80 -11 1 0 269.87 11.60 -11 1 0 273.67 13.10 11 1 0 271.57 12.10 13 -1 0 113.09 12.60 13 -1 0 92.59 12.20 -13 -1 0 98.49 9.60 13 -1 0 86.99 11.00 13 1 0 104.19 11.70 13 1 0 86.29 11.80 13 1 0 69.29 11.30 13 1 0 90.89 8.40 13 1 0 83.09 9.40 -13 1 0 78.29 8.10 -13 1 0 100.59 10.10 15 -1 0 3836.72 103.09 15 -1 0 3748.32 101.49 15 -1 0 3750.92 97.29 15 -1 0 3910.31 103.19 15 1 0 3701.43 98.39 15 1 0 3749.92 100.49 -15 1 0 3867.11 100.29 15 1 0 3756.32 100.39 15 1 0 3726.23 103.09 15 1 0 3790.02 102.79 15 1 0 3766.72 101.79 -15 1 0 3474.45 100.99 17 -1 0 1583.84 47.80 17 -1 0 1566.24 42.80 -17 -1 0 1598.54 45.30 17 -1 0 1597.94 47.20 17 -1 0 1598.94 49.30 17 -1 0 1539.85 48.70 17 1 0 1441.86 48.30 17 1 0 1522.35 47.40 -17 1 0 1576.64 45.00 17 1 0 1558.04 48.90 17 1 0 1507.65 43.60 17 1 0 1593.64 46.20 17 1 0 1572.74 46.50 19 -1 0 73.59 13.10 19 -1 0 89.29 13.80 -19 -1 0 67.49 11.00 19 -1 0 50.29 9.10 19 -1 0 76.69 13.90 19 -1 0 67.19 13.50 -19 1 0 65.19 9.90 -19 1 0 64.89 11.50 19 1 0 68.29 12.00 19 1 0 68.29 10.80 19 1 0 86.99 15.70 19 1 0 93.79 14.50 19 1 0 57.59 10.80 19 1 0 83.69 12.80 21 -1 0 20.80 11.90 21 -1 0 31.10 12.10 -21 -1 0 22.60 9.20 21 -1 0 -4.40 9.90 21 -1 0 20.70 11.70 21 -1 0 18.70 8.00 21 1 0 24.30 11.10 21 1 0 44.70 13.00 21 1 0 13.60 9.50 21 1 0 18.80 12.90 -21 1 0 22.80 8.20 21 1 0 16.50 8.90 21 1 0 23.00 11.80 23 -1 0 116.19 16.00 -23 -1 0 99.39 13.30 23 -1 0 100.39 13.80 23 -1 0 110.09 16.60 23 -1 0 77.99 11.60 23 -1 0 80.99 14.30 23 1 0 89.69 16.50 23 1 0 78.39 13.00 -23 1 0 90.29 11.50 23 1 0 118.19 18.40 23 1 0 81.19 12.40 23 1 0 133.09 17.10 23 1 0 105.39 14.50 25 -1 0 133.89 17.70 25 -1 0 169.58 18.80 25 -1 0 155.88 19.50 25 -1 0 147.19 18.10 -25 -1 0 158.08 14.80 25 -1 0 165.98 14.60 25 1 0 150.48 17.70 -25 1 0 179.08 14.30 25 1 0 161.38 15.70 25 1 0 179.98 19.30 25 1 0 199.38 22.70 25 1 0 150.28 15.90 25 1 0 167.88 20.80 27 -1 0 237.68 23.60 27 -1 0 181.88 21.10 27 -1 0 246.38 23.40 27 -1 0 237.88 18.00 27 -1 0 248.48 21.90 -27 -1 0 253.07 17.60 27 1 0 283.97 24.20 27 1 0 214.48 20.60 -27 1 0 240.38 16.70 27 1 0 214.78 19.30 27 1 0 244.98 25.10 27 1 0 243.28 22.30 27 1 0 246.88 17.80 -29 -1 0 25.30 14.40 29 -1 0 28.70 16.60 29 -1 0 47.80 16.50 29 -1 0 7.90 15.10 29 -1 0 51.69 13.50 29 -1 0 10.70 17.00 29 1 0 44.60 16.60 29 1 0 11.20 14.30 -29 1 0 28.80 11.70 29 1 0 18.20 17.90 29 1 0 9.70 12.80 29 1 0 32.00 13.00 29 1 0 11.10 16.70 -31 -1 0 59.09 14.00 31 -1 0 9.10 18.00 31 -1 0 42.20 14.40 31 -1 0 27.10 16.50 -31 1 0 36.20 13.40 31 1 0 34.80 18.10 31 1 0 35.70 14.70 31 1 0 63.69 21.70 31 1 0 29.80 16.10 31 1 0 42.90 18.50 33 -1 0 10.60 18.00 -33 -1 0 15.60 15.90 33 -1 0 32.10 17.90 33 -1 0 18.40 18.90 33 1 0 6.90 19.30 33 1 0 46.70 21.70 33 1 0 36.90 22.70 -33 1 0 45.90 14.30 33 1 0 30.10 16.20 33 1 0 71.89 19.70 35 -1 0 413.06 32.90 35 -1 0 379.26 31.30 -35 -1 0 384.96 25.40 35 -1 0 410.76 33.60 35 -1 0 409.86 33.90 35 1 0 352.66 35.10 35 1 0 412.46 39.20 35 1 0 341.37 33.70 35 1 0 368.06 31.00 35 1 0 302.07 31.60 -35 1 0 364.56 24.40 37 -1 0 136.09 23.50 37 -1 0 166.48 30.80 37 -1 0 143.39 24.80 37 -1 0 83.49 25.10 -37 -1 0 151.38 21.80 37 1 0 142.39 27.00 37 1 0 173.28 28.00 -37 1 0 132.19 21.20 37 1 0 199.98 31.20 37 1 0 187.08 23.90 37 1 0 196.68 27.90 39 -1 0 1550.94 62.79 39 -1 0 1458.75 61.49 -39 -1 0 1482.85 52.49 39 1 0 1472.55 62.79 -39 1 0 1454.15 52.79 39 1 0 1503.65 64.89 39 1 0 1389.56 60.69 39 1 0 1413.96 54.79 39 1 0 1436.86 57.09 41 -1 0 94.69 29.10 41 -1 0 108.89 28.60 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40.40 -20 -2 13 4.30 40.60 -20 -2 13 14.80 42.20 20 -2 -13 14.10 47.50 20 2 -13 -12.10 40.50 -20 2 13 12.20 36.70 20 2 -13 -74.09 38.70 18 -2 -13 29.60 47.70 18 -2 -13 -30.20 43.10 -18 -2 13 35.80 40.60 -18 -2 13 6.90 38.30 18 2 -13 0.20 42.20 18 2 -13 -33.10 35.30 -18 2 13 17.30 35.20 -16 -2 13 58.69 40.70 -16 -2 13 119.69 44.40 16 -2 -13 25.30 44.70 16 -2 -13 97.79 46.70 -16 2 13 106.59 38.10 16 2 -13 114.39 36.80 16 2 -13 53.59 45.10 14 -2 -13 2.10 44.20 14 -2 -13 -16.10 44.80 -14 -2 13 21.00 40.90 -14 -2 13 6.10 36.30 14 2 -13 26.10 45.40 -14 2 13 18.20 37.60 14 2 -13 15.20 33.10 -12 -2 13 106.49 38.30 12 -2 -13 134.29 51.29 12 -2 -13 109.59 49.10 -12 -2 13 38.50 38.90 -12 2 13 120.19 39.20 12 2 -13 128.09 35.70 -12 2 13 72.29 43.90 10 -2 -13 76.19 47.60 -10 -2 13 104.89 41.60 -10 -2 13 97.59 35.50 -10 -2 13 81.59 38.10 -10 -2 13 34.10 44.20 -10 2 13 65.59 35.90 10 2 -13 19.20 31.10 10 2 -13 82.79 47.10 -10 2 13 72.59 41.90 8 -2 -13 -16.20 66.49 -8 -2 13 -55.19 37.20 -8 -2 13 20.90 38.10 -8 -2 13 -14.90 35.10 -8 -2 13 24.00 39.70 -8 2 13 29.20 34.40 -8 2 13 82.49 42.30 8 2 -13 4.60 31.30 8 2 -13 25.60 47.20 -6 -2 13 127.69 41.40 -6 -2 13 91.59 40.70 -6 -2 13 130.79 39.40 -6 -2 13 46.20 38.00 6 2 -13 107.49 44.90 6 2 -13 71.59 33.40 -6 2 13 104.79 39.20 -4 -2 13 -12.20 35.80 -4 -2 13 -25.60 38.50 -4 -2 13 56.49 36.80 -4 2 13 3.90 37.10 4 2 -13 27.50 32.20 -4 2 13 -29.50 35.40 -2 -2 13 -28.10 39.30 -2 -2 13 38.40 36.40 2 -2 -13 -50.79 70.39 -2 -2 13 -95.59 44.20 -2 2 13 -38.60 41.10 2 2 -13 -9.70 29.70 0 -2 13 55.79 41.60 0 -2 13 52.39 44.40 0 -2 13 100.69 72.49 0 2 -13 30.70 32.60 0 2 13 14.50 42.40 0 2 13 27.10 49.80 2 -2 13 80.49 39.30 2 -2 13 20.50 37.50 2 -2 13 147.09 46.10 2 2 13 63.09 43.00 -2 2 -13 -0.10 28.50 2 2 13 85.49 43.30 4 -2 13 74.59 37.20 -4 -2 -13 71.89 45.30 4 -2 13 91.99 43.30 4 -2 13 -0.30 36.90 4 2 13 26.60 39.90 -4 2 -13 55.19 31.30 6 -2 13 42.50 39.10 6 -2 13 46.00 38.20 6 -2 13 38.70 41.80 -6 -2 -13 -34.50 43.10 -6 2 -13 37.70 31.00 6 2 13 52.59 41.30 8 -2 13 313.07 52.39 8 -2 13 276.77 48.00 8 -2 13 326.57 49.50 -8 -2 -13 343.07 61.29 -8 2 -13 399.86 43.30 8 2 13 290.57 52.69 10 -2 13 250.27 48.20 10 -2 13 212.48 47.20 -10 -2 -13 175.08 46.10 10 -2 13 246.38 44.90 10 2 13 174.48 42.90 -10 2 -13 243.88 40.80 10 2 13 186.38 45.50 12 -2 13 -14.50 40.90 -12 -2 -13 46.30 45.10 12 -2 13 -60.89 40.00 12 -2 13 78.79 45.60 12 2 13 77.69 42.90 -12 2 -13 6.80 30.00 12 2 13 66.99 38.70 12 2 13 99.39 35.90 14 -2 13 165.08 49.99 14 -2 13 116.29 42.70 -14 -2 -13 64.09 48.00 14 -2 13 138.39 46.90 -14 2 -13 82.69 35.50 14 2 13 139.59 40.20 14 2 13 129.09 45.50 14 2 13 144.49 43.80 16 -2 13 252.07 49.80 16 -2 13 273.77 49.60 -16 -2 -13 226.98 52.79 16 2 13 493.65 58.89 16 2 13 335.37 52.59 -16 2 -13 280.47 41.00 16 2 13 232.18 50.49 16 2 13 269.77 48.70 18 -2 13 17.30 45.40 18 -2 13 -74.89 40.30 -18 -2 -13 -69.69 44.40 18 2 13 85.09 43.40 18 2 13 -18.30 44.00 18 2 13 53.29 42.60 -18 2 -13 -23.20 35.00 18 2 13 -20.80 49.99 20 -2 13 19.40 47.80 -20 -2 -13 -1.50 48.90 20 -2 13 22.50 50.69 20 -2 13 -31.40 44.60 20 2 13 -37.70 43.20 -20 2 -13 29.90 35.60 20 2 13 31.60 43.70 20 2 13 32.90 46.90 -5 -3 13 104.79 47.70 5 -3 -13 15.50 49.60 -5 3 13 59.19 49.10 -5 3 13 52.19 48.30 5 3 -13 101.99 41.00 -3 -3 13 102.79 48.00 -3 -3 13 37.50 45.30 3 -3 -13 29.20 49.60 -3 3 13 53.59 49.80 3 3 -13 44.70 39.20 -1 -3 13 -1.90 45.40 -1 -3 13 42.10 45.60 1 -3 -13 52.49 48.30 -1 -3 13 51.09 51.99 1 3 -13 116.19 37.60 -1 3 13 18.10 45.10 1 -3 13 253.67 64.49 1 -3 13 255.77 50.59 -1 -3 -13 319.57 58.39 1 -3 13 228.18 51.49 1 3 13 157.18 49.90 -1 3 -13 307.37 50.79 3 3 13 102.89 54.59 -3 3 -13 41.20 35.60 24 0 -14 -7.00 39.50 -24 0 14 -20.40 36.60 22 0 -14 -37.10 36.10 -22 0 14 20.70 34.80 -20 0 14 136.09 38.50 20 0 -14 163.88 36.10 -18 0 14 46.50 34.60 18 0 -14 33.60 34.20 -16 0 14 196.58 38.10 16 0 -14 253.47 37.70 -14 0 14 181.58 37.50 -14 0 14 176.88 40.00 14 0 -14 247.78 40.80 -14 0 14 127.29 35.70 -12 0 14 119.49 34.00 -12 0 14 28.20 35.10 -12 0 14 19.50 31.70 12 0 -14 15.50 30.10 -10 0 14 68.99 36.70 -10 0 14 61.69 33.60 10 0 -14 80.49 31.30 -10 0 14 52.29 32.30 -8 0 14 -17.00 33.20 8 0 -14 13.50 28.10 -8 0 14 1.80 33.50 -8 0 14 86.59 30.90 -6 0 14 98.19 31.80 6 0 -14 41.30 30.60 -6 0 14 130.69 34.70 -6 0 14 41.00 33.80 -4 0 14 48.20 32.30 -4 0 14 72.69 33.80 -4 0 14 57.79 33.70 4 0 -14 55.99 29.10 -2 0 14 24.70 32.10 -2 0 14 -2.40 31.10 2 0 -14 -19.30 28.30 -2 0 14 46.50 36.50 -2 0 14 -19.80 37.30 0 0 14 -27.10 32.90 0 0 14 27.30 31.80 0 0 14 36.80 36.60 0 0 14 62.39 37.20 2 0 14 -16.60 28.70 2 0 14 -22.50 38.80 2 0 14 -16.20 45.50 2 0 14 78.49 36.30 4 0 14 24.10 40.00 4 0 14 48.20 34.80 4 0 14 56.19 34.50 6 0 14 -1.20 32.70 6 0 14 -11.90 32.20 8 0 14 -5.20 42.60 8 0 14 17.90 33.00 8 0 14 18.10 32.30 10 0 14 51.39 34.20 10 0 14 50.59 33.90 10 0 14 -7.00 43.00 12 0 14 -10.00 43.50 12 0 14 6.10 34.60 12 0 14 32.90 34.80 14 0 14 68.49 45.90 14 0 14 98.39 39.00 14 0 14 122.39 36.30 16 0 14 5.20 43.20 16 0 14 38.40 34.00 16 0 14 20.60 47.00 18 0 14 285.07 51.59 18 0 14 209.28 41.80 20 0 14 53.59 37.90 20 0 14 108.29 47.90 -21 -1 14 55.59 49.20 -21 -1 14 34.40 36.70 21 1 -14 171.58 41.20 21 1 -14 131.29 46.40 -21 1 14 24.20 38.10 -19 -1 14 209.28 49.99 -19 -1 14 36.50 35.90 19 1 -14 55.29 42.60 19 1 -14 49.90 37.50 -19 1 14 80.59 39.00 -17 -1 14 -23.40 44.00 -17 -1 14 40.50 37.40 -17 1 14 53.79 36.60 17 1 -14 66.39 42.20 17 1 -14 47.70 35.20 -15 -1 14 1.80 37.40 -15 -1 14 28.00 44.10 -15 -1 14 66.59 45.80 15 1 -14 1.60 39.80 -15 1 14 65.19 35.20 15 1 -14 6.70 35.50 13 -1 -14 89.69 40.60 -13 -1 14 138.69 36.70 -13 -1 14 59.09 38.40 -13 -1 14 105.89 40.20 -13 1 14 121.09 36.50 13 1 -14 75.89 39.60 13 1 -14 97.69 34.90 11 -1 -14 68.99 48.60 -11 -1 14 118.39 50.69 -11 -1 14 126.39 39.80 -11 -1 14 18.90 37.30 -11 -1 14 122.59 38.60 11 1 -14 86.59 41.20 11 1 -14 65.89 34.80 -11 1 14 125.59 34.10 -9 -1 14 14.00 38.90 -9 -1 14 48.20 36.40 -9 -1 14 23.80 35.80 -9 -1 14 122.49 45.30 9 -1 -14 144.99 55.29 9 1 -14 37.50 32.70 -9 1 14 121.69 35.50 -7 -1 14 121.69 39.40 -7 -1 14 29.70 44.30 -7 -1 14 85.09 37.50 -7 -1 14 44.40 38.50 -7 1 14 -5.60 33.00 7 1 -14 91.19 32.00 -5 -1 14 39.10 36.50 -5 -1 14 24.50 44.90 -5 -1 14 9.80 36.60 -5 -1 14 -50.89 31.50 -5 1 14 26.20 37.40 -5 1 14 59.19 33.00 5 1 -14 29.50 30.70 -5 1 14 14.90 33.40 -5 1 14 15.30 33.80 -3 -1 14 113.59 35.40 -3 -1 14 86.99 38.80 -3 -1 14 201.98 44.90 -3 -1 14 69.99 33.30 -3 1 14 79.19 39.80 -3 1 14 93.09 36.00 3 1 -14 38.60 30.20 -3 1 14 92.09 36.40 -3 1 14 56.59 35.10 -1 -1 14 141.79 34.40 -1 -1 14 313.97 50.69 -1 -1 14 188.28 40.00 -1 1 14 179.38 41.40 -1 1 14 177.28 36.50 1 1 -14 159.98 33.20 -1 1 14 226.38 41.00 -1 1 14 141.59 36.00 1 -1 14 64.99 37.20 1 -1 14 76.09 34.70 1 -1 14 113.19 36.90 1 -1 14 40.50 47.20 -1 1 -14 63.89 31.40 1 1 14 86.09 65.29 1 1 14 85.39 34.30 1 1 14 134.49 35.60 3 -1 14 -44.20 43.90 3 -1 14 54.39 35.10 3 -1 14 -61.49 35.00 3 -1 14 35.40 37.60 3 1 14 2.00 59.89 3 1 14 -39.30 30.40 3 1 14 6.80 40.10 3 1 14 65.49 34.20 -3 1 -14 48.70 32.00 5 -1 14 182.28 41.60 5 -1 14 68.29 37.50 5 -1 14 7.30 37.50 5 1 14 144.99 41.30 5 1 14 51.19 34.40 -5 1 -14 73.49 31.20 5 1 14 29.40 40.80 5 1 14 120.59 36.10 7 -1 14 87.19 39.60 7 -1 14 114.99 40.20 7 -1 14 61.89 38.70 7 1 14 131.29 36.40 7 1 14 98.99 41.90 7 1 14 135.59 40.60 -7 1 -14 68.89 31.40 7 1 14 128.99 36.50 9 -1 14 104.89 40.80 9 -1 14 98.39 40.70 9 -1 14 40.50 39.40 9 1 14 43.10 35.60 9 1 14 95.59 37.10 9 1 14 48.50 42.40 -9 1 -14 83.29 33.30 11 -1 14 51.79 41.20 11 -1 14 92.79 41.80 11 -1 14 6.40 37.50 11 1 14 -0.60 41.40 11 1 14 -7.70 35.30 11 1 14 22.20 34.80 13 -1 14 40.20 43.30 13 -1 14 36.00 38.20 13 1 14 3.20 49.00 13 1 14 23.10 43.80 13 1 14 41.10 37.20 15 -1 14 -71.39 38.40 15 -1 14 23.90 45.70 15 1 14 -2.10 36.10 15 1 14 -9.70 43.80 17 -1 14 -48.10 39.50 17 -1 14 4.80 49.00 17 1 14 -3.40 46.20 17 1 14 41.00 39.20 19 1 14 20.00 47.00 14 2 -14 78.59 40.30 12 -2 -14 39.10 47.60 -12 -2 14 92.59 42.50 12 -2 -14 -36.10 49.10 -12 -2 14 8.40 45.30 12 2 -14 37.80 51.39 12 2 -14 -18.70 36.50 -12 2 14 118.59 43.40 10 -2 -14 35.70 53.19 -10 -2 14 -28.00 42.90 -10 -2 14 13.40 40.10 10 2 -14 16.20 35.00 10 2 -14 9.20 52.39 -10 2 14 123.99 43.10 -8 -2 14 44.40 40.00 8 -2 -14 39.70 54.19 -8 -2 14 46.40 44.90 -8 -2 14 53.39 43.60 -8 -2 14 49.90 41.30 8 2 -14 -77.69 36.00 -8 2 14 25.20 49.99 -8 2 14 -15.40 39.60 -6 -2 14 138.79 43.50 6 -2 -14 50.59 52.09 -6 -2 14 92.89 45.00 -6 -2 14 178.58 47.50 -6 -2 14 106.79 40.20 -6 2 14 203.78 43.70 -6 2 14 139.89 47.80 6 2 -14 218.38 39.00 -4 -2 14 46.10 45.40 -4 -2 14 56.29 42.10 4 -2 -14 -105.89 47.70 -4 -2 14 17.40 40.50 -4 -2 14 38.10 44.60 4 2 -14 127.79 37.60 -4 2 14 11.60 40.70 -4 2 14 12.80 41.90 -2 -2 14 34.80 41.90 -2 -2 14 -20.20 43.90 2 -2 -14 13.80 49.60 -2 -2 14 18.30 41.50 -2 2 14 -105.59 40.20 -2 2 14 -18.30 43.60 2 2 -14 26.60 36.20 0 -2 14 62.09 42.70 0 -2 14 -50.89 46.90 0 -2 14 -26.20 40.10 0 -2 -14 98.79 50.59 0 2 -14 21.00 35.10 0 2 14 45.80 43.60 0 2 14 -8.40 44.60 2 -2 14 27.80 49.40 -2 -2 -14 55.99 51.09 2 -2 14 -26.00 42.80 2 -2 14 53.29 42.50 -2 2 -14 -26.50 34.90 2 2 14 1.40 46.30 4 -2 14 47.10 43.00 4 -2 14 -11.90 76.69 4 -2 14 28.30 40.80 -4 -2 -14 -37.80 49.60 -4 2 -14 62.49 33.90 4 2 14 147.59 49.99 6 -2 14 73.49 46.20 -6 -2 -14 96.49 49.00 6 -2 14 78.59 45.10 -6 2 -14 96.69 35.70 6 2 14 40.20 49.20 8 -2 14 89.39 46.20 8 -2 14 9.50 44.80 -8 -2 -14 46.80 49.80 -8 2 -14 -1.50 32.90 8 2 14 -16.00 45.80 10 -2 14 11.80 46.30 10 -2 14 6.90 46.40 -10 -2 -14 33.40 49.99 -10 2 -14 7.20 34.30 10 2 14 33.80 44.60 14 0 -15 116.89 40.10 -14 0 15 31.90 37.20 12 0 -15 -35.80 37.60 -12 0 15 6.10 56.49 -12 0 15 39.40 40.50 -12 0 15 -41.70 36.10 -10 0 15 60.19 38.80 10 0 -15 70.39 36.00 -10 0 15 23.20 35.30 -10 0 15 23.20 51.99 -8 0 15 94.39 53.19 -8 0 15 18.60 37.20 -8 0 15 3.20 34.40 8 0 -15 23.40 34.80 -6 0 15 1.20 35.60 6 0 -15 -32.00 31.20 -6 0 15 -42.90 44.30 -6 0 15 -42.80 36.00 -4 0 15 45.70 36.20 -4 0 15 121.89 38.60 4 0 -15 91.69 37.50 -4 0 15 57.29 54.49 2 0 -15 -12.70 31.90 -2 0 15 28.70 36.00 -2 0 15 7.80 36.00 0 0 15 21.40 46.90 0 0 -15 46.20 35.00 0 0 15 79.29 40.30 0 0 15 155.08 39.70 2 0 15 -88.89 35.00 2 0 15 -16.60 45.90 -2 0 -15 53.09 36.10 2 0 15 -34.70 37.00 4 0 15 59.09 43.80 4 0 15 53.89 38.50 4 0 15 42.60 40.90 6 0 15 277.77 52.39 6 0 15 197.38 41.10 6 0 15 325.77 48.50 8 0 15 -3.60 34.10 8 0 15 16.70 45.20 8 0 15 -29.20 44.60 10 0 15 82.49 48.60 10 0 15 -10.10 40.50 10 0 15 0.40 47.90 -9 -1 15 -6.10 59.89 -9 -1 15 118.69 44.60 9 -1 -15 20.90 37.60 -9 -1 15 49.90 42.00 9 1 -15 128.49 45.00 9 1 -15 57.59 37.90 -9 1 15 58.79 39.10 -7 -1 15 -42.30 57.39 -7 -1 15 37.70 42.60 -7 -1 15 30.00 39.10 7 -1 -15 30.00 34.30 7 1 -15 -12.40 35.30 -7 1 15 43.70 39.90 -5 -1 15 185.98 41.40 -5 -1 15 -29.90 40.80 5 -1 -15 35.80 36.00 5 1 -15 48.20 35.60 -5 1 15 -51.09 38.30 -3 -1 15 14.30 41.20 -3 -1 15 30.50 41.50 3 1 -15 68.29 35.70 -3 1 15 70.99 38.00 -3 1 15 38.60 39.80 -3 1 15 27.20 43.30 -1 -1 15 98.79 44.60 -1 -1 15 76.59 40.20 1 1 -15 90.19 35.30 -1 1 15 54.79 38.80 -1 1 15 70.29 40.00 -1 1 15 28.20 43.90 1 -1 15 -3.50 39.10 1 -1 15 107.09 45.20 1 1 15 54.49 43.00 1 1 15 -20.80 38.00 1 1 15 -50.29 43.50 -1 1 -15 -11.40 31.90 3 -1 15 130.39 44.70 3 -1 15 25.80 49.60 3 -1 15 -33.50 36.40 -3 1 -15 -3.70 32.10 3 1 15 72.79 38.60 3 1 15 -25.90 40.30 3 1 15 51.79 43.80 5 -1 15 16.60 43.00 5 -1 15 4.90 38.70 5 -1 15 -58.09 52.39 5 1 15 -19.70 48.10 5 1 15 0.30 44.00 5 1 15 -10.50 38.20 -5 1 -15 38.00 36.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 63401 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 As1 As 0.47614(2) 1.500000 0.21671(8) 0.00595(18) Uani 1 2 d S T P . . As2 As 0.69559(2) 0.000000 0.11754(8) 0.00817(19) Uani 1 2 d S T P . . As3 As 0.65605(2) 0.500000 0.45160(8) 0.00800(19) Uani 1 2 d S T P . . As4 As 0.60099(2) 0.500000 0.09158(8) 0.00792(18) Uani 1 2 d S T P . . As5 As 0.56258(2) 0.000000 0.42390(8) 0.00660(17) Uani 1 2 d S T P . . As6 As 0.71929(2) 0.000000 0.71173(8) 0.00672(18) Uani 1 2 d S T P . . Si1 Si 0.57032(6) 0.000000 0.1874(2) 0.0069(7) Uani 0.965(7) 2 d S T P . . Zn1 Zn 0.57032(6) 0.000000 0.1874(2) 0.0069(7) Uani 0.035(7) 2 d S T P . . Si2 Si 0.66111(4) 0.500000 0.21071(16) 0.0074(5) Uani 0.741(7) 2 d S T P . . Zn2 Zn 0.66111(4) 0.500000 0.21071(16) 0.0074(5) Uani 0.259(7) 2 d S T P . . Si3 Si 0.51926(6) -0.500000 0.4080(2) 0.0051(4) Uani 1 2 d S T P . . Si4 Si 0.76158(6) -0.500000 0.6980(2) 0.0068(4) Uani 1 2 d S T P . . Si5 Si 0.69822(6) 0.000000 0.4835(2) 0.0071(4) Uani 1 2 d S T P . . Si6 Si 0.50657(6) 0.000000 0.1142(2) 0.0067(4) Uani 1 2 d S T P . . Cs1 Cs 0.61850(5) -0.0860(14) 0.76273(15) 0.0119(6) Uiso 0.247(6) 1 d . . P . . Cs2 Cs 0.62119(19) -0.200(5) 0.7628(5) 0.015(2) Uiso 0.081(6) 1 d . . P . . 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 As1 0.0052(4) 0.0056(4) 0.0070(4) 0.000 -0.0003(3) 0.000 As2 0.0062(4) 0.0083(4) 0.0098(4) 0.000 -0.0030(3) 0.000 As3 0.0056(4) 0.0044(4) 0.0138(4) 0.000 -0.0032(3) 0.000 As4 0.0073(4) 0.0064(4) 0.0102(4) 0.000 0.0010(3) 0.000 As5 0.0062(4) 0.0058(4) 0.0077(4) 0.000 -0.0001(3) 0.000 As6 0.0054(4) 0.0054(4) 0.0092(4) 0.000 -0.0019(3) 0.000 Si1 0.0059(11) 0.0084(12) 0.0063(11) 0.000 0.0000(7) 0.000 Zn1 0.0059(11) 0.0084(12) 0.0063(11) 0.000 0.0000(7) 0.000 Si2 0.0056(9) 0.0051(9) 0.0114(9) 0.000 -0.0024(6) 0.000 Zn2 0.0056(9) 0.0051(9) 0.0114(9) 0.000 -0.0024(6) 0.000 Si3 0.0048(10) 0.0050(11) 0.0055(10) 0.000 0.0000(8) 0.000 Si4 0.0069(11) 0.0060(11) 0.0075(10) 0.000 -0.0006(8) 0.000 Si5 0.0050(10) 0.0072(11) 0.0092(10) 0.000 -0.0007(8) 0.000 Si6 0.0062(10) 0.0063(11) 0.0078(10) 0.000 0.0002(8) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si Si 0.0817 0.0704 '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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -0.3680 2.1192 '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 Si6 As1 Si6 101.20(9) 1_575 1_565 ? Si6 As1 Si3 93.47(7) 1_575 1_575 ? Si6 As1 Si3 93.47(7) 1_565 1_575 ? Si6 As1 Cs2 134.6(3) 1_575 5_666 ? Si6 As1 Cs2 103.4(3) 1_565 5_666 ? Si3 As1 Cs2 122.12(12) 1_575 5_666 ? Si6 As1 Cs2 103.4(3) 1_575 2_676 ? Si6 As1 Cs2 134.6(3) 1_565 2_676 ? Si3 As1 Cs2 122.12(12) 1_575 2_676 ? Cs2 As1 Cs2 35.4(6) 5_666 2_676 ? Si6 As1 Cs1 140.06(9) 1_575 5_666 ? Si6 As1 Cs1 97.36(9) 1_565 5_666 ? Si3 As1 Cs1 120.45(6) 1_575 5_666 ? Cs2 As1 Cs1 6.7(2) 5_666 5_666 ? Cs2 As1 Cs1 42.1(4) 2_676 5_666 ? Si6 As1 Cs1 97.36(9) 1_575 2_676 ? Si6 As1 Cs1 140.06(9) 1_565 2_676 ? Si3 As1 Cs1 120.45(6) 1_575 2_676 ? Cs2 As1 Cs1 42.1(4) 5_666 2_676 ? Cs2 As1 Cs1 6.7(2) 2_676 2_676 ? Cs1 As1 Cs1 48.81(16) 5_666 2_676 ? Si6 As1 Cs1 146.20(7) 1_575 2_666 ? Si6 As1 Cs1 89.77(7) 1_565 2_666 ? Si3 As1 Cs1 117.92(5) 1_575 2_666 ? Cs2 As1 Cs1 15.0(3) 5_666 2_666 ? Cs2 As1 Cs1 50.4(2) 2_676 2_666 ? Cs1 As1 Cs1 8.30(13) 5_666 2_666 ? Cs1 As1 Cs1 57.11(3) 2_676 2_666 ? Si6 As1 Cs1 89.77(7) 1_575 5_676 ? Si6 As1 Cs1 146.20(7) 1_565 5_676 ? Si3 As1 Cs1 117.92(5) 1_575 5_676 ? Cs2 As1 Cs1 50.4(2) 5_666 5_676 ? Cs2 As1 Cs1 15.0(3) 2_676 5_676 ? Cs1 As1 Cs1 57.11(3) 5_666 5_676 ? Cs1 As1 Cs1 8.30(13) 2_676 5_676 ? Cs1 As1 Cs1 65.41(12) 2_666 5_676 ? Si6 As1 Cs2 148.79(13) 1_575 2_666 ? Si6 As1 Cs2 86.03(16) 1_565 2_666 ? Si3 As1 Cs2 116.57(10) 1_575 2_666 ? Cs2 As1 Cs2 19.0(4) 5_666 2_666 ? Cs2 As1 Cs2 54.45(15) 2_676 2_666 ? Cs1 As1 Cs2 12.3(2) 5_666 2_666 ? Cs1 As1 Cs2 61.15(10) 2_676 2_666 ? Cs1 As1 Cs2 4.04(12) 2_666 2_666 ? Cs1 As1 Cs2 69.4(2) 5_676 2_666 ? Si6 As1 Cs2 86.03(16) 1_575 5_676 ? Si6 As1 Cs2 148.79(13) 1_565 5_676 ? Si3 As1 Cs2 116.57(10) 1_575 5_676 ? Cs2 As1 Cs2 54.45(14) 5_666 5_676 ? Cs2 As1 Cs2 19.0(4) 2_676 5_676 ? Cs1 As1 Cs2 61.15(10) 5_666 5_676 ? Cs1 As1 Cs2 12.3(2) 2_676 5_676 ? Cs1 As1 Cs2 69.4(2) 2_666 5_676 ? Cs1 As1 Cs2 4.04(12) 5_676 5_676 ? Cs2 As1 Cs2 73.5(3) 2_666 5_676 ? Si4 As2 Si2 90.91(6) 7_646 1_545 ? Si4 As2 Si2 90.91(6) 7_646 . ? Si2 As2 Si2 99.44(7) 1_545 . ? Si5 As3 Si5 101.10(9) 1_565 . ? Si5 As3 Si2 93.88(6) 1_565 . ? Si5 As3 Si2 93.88(6) . . ? Si5 As3 Cs2 82.89(19) 1_565 1_565 ? Si5 As3 Cs2 110.7(2) . 1_565 ? Si2 As3 Cs2 155.4(2) . 1_565 ? Si5 As3 Cs2 110.7(3) 1_565 6 ? Si5 As3 Cs2 82.89(19) . 6 ? Si2 As3 Cs2 155.4(2) . 6 ? Cs2 As3 Cs2 36.0(5) 1_565 6 ? Si5 As3 Cs1 79.13(7) 1_565 1_565 ? Si5 As3 Cs1 116.01(9) . 1_565 ? Si2 As3 Cs1 150.05(7) . 1_565 ? Cs2 As3 Cs1 6.1(2) 1_565 1_565 ? Cs2 As3 Cs1 42.0(3) 6 1_565 ? Si5 As3 Cs1 116.01(9) 1_565 6 ? Si5 As3 Cs1 79.13(7) . 6 ? Si2 As3 Cs1 150.05(7) . 6 ? Cs2 As3 Cs1 42.0(3) 1_565 6 ? Cs2 As3 Cs1 6.1(2) 6 6 ? Cs1 As3 Cs1 47.91(14) 1_565 6 ? Si5 As3 Cs1 121.79(7) 1_565 . ? Si5 As3 Cs1 72.83(8) . . ? Si2 As3 Cs1 143.38(6) . . ? Cs2 As3 Cs1 50.2(2) 1_565 . ? Cs2 As3 Cs1 14.2(3) 6 . ? Cs1 As3 Cs1 56.11(3) 1_565 . ? Cs1 As3 Cs1 8.21(13) 6 . ? Si5 As3 Cs1 72.83(8) 1_565 6_565 ? Si5 As3 Cs1 121.79(7) . 6_565 ? Si2 As3 Cs1 143.38(6) . 6_565 ? Cs2 As3 Cs1 14.2(3) 1_565 6_565 ? Cs2 As3 Cs1 50.2(2) 6 6_565 ? Cs1 As3 Cs1 8.21(13) 1_565 6_565 ? Cs1 As3 Cs1 56.11(3) 6 6_565 ? Cs1 As3 Cs1 64.32(13) . 6_565 ? Si5 As3 Cs2 124.29(13) 1_565 . ? Si5 As3 Cs2 68.2(2) . . ? Si2 As3 Cs2 139.56(17) . . ? Cs2 As3 Cs2 55.23(10) 1_565 . ? Cs2 As3 Cs2 19.2(5) 6 . ? Cs1 As3 Cs2 61.20(14) 1_565 . ? Cs1 As3 Cs2 13.3(3) 6 . ? Cs1 As3 Cs2 5.21(16) . . ? Cs1 As3 Cs2 69.4(3) 6_565 . ? Si5 As3 Cs2 68.2(2) 1_565 6_565 ? Si5 As3 Cs2 124.29(13) . 6_565 ? Si2 As3 Cs2 139.56(17) . 6_565 ? Cs2 As3 Cs2 19.2(5) 1_565 6_565 ? Cs2 As3 Cs2 55.23(10) 6 6_565 ? Cs1 As3 Cs2 13.3(3) 1_565 6_565 ? Cs1 As3 Cs2 61.20(14) 6 6_565 ? Cs1 As3 Cs2 69.4(3) . 6_565 ? Cs1 As3 Cs2 5.21(15) 6_565 6_565 ? Cs2 As3 Cs2 74.5(4) . 6_565 ? Si1 As4 Si1 102.69(9) 1_565 . ? Si1 As4 Si2 102.03(6) 1_565 . ? Si1 As4 Si2 102.03(6) . . ? Si1 As4 Cs2 136.6(2) 1_565 6_554 ? Si1 As4 Cs2 104.1(3) . 6_554 ? Si2 As4 Cs2 105.00(11) . 6_554 ? Si1 As4 Cs2 104.1(3) 1_565 1_564 ? Si1 As4 Cs2 136.6(2) . 1_564 ? Si2 As4 Cs2 105.00(11) . 1_564 ? Cs2 As4 Cs2 36.0(5) 6_554 1_564 ? Si1 As4 Cs1 140.98(8) 1_565 6_554 ? Si1 As4 Cs1 97.71(9) . 6_554 ? Si2 As4 Cs1 105.78(5) . 6_554 ? Cs2 As4 Cs1 6.5(2) 6_554 6_554 ? Cs2 As4 Cs1 42.3(3) 1_564 6_554 ? Si1 As4 Cs1 97.71(9) 1_565 1_564 ? Si1 As4 Cs1 140.98(8) . 1_564 ? Si2 As4 Cs1 105.78(5) . 1_564 ? Cs2 As4 Cs1 42.3(3) 6_554 1_564 ? Cs2 As4 Cs1 6.5(2) 1_564 1_564 ? Cs1 As4 Cs1 48.60(15) 6_554 1_564 ? Si1 As4 Cs1 147.32(8) 1_565 1_554 ? Si1 As4 Cs1 90.04(7) . 1_554 ? Si2 As4 Cs1 104.56(5) . 1_554 ? Cs2 As4 Cs1 14.7(3) 6_554 1_554 ? Cs2 As4 Cs1 50.6(2) 1_564 1_554 ? Cs1 As4 Cs1 8.28(13) 6_554 1_554 ? Cs1 As4 Cs1 56.88(3) 1_564 1_554 ? Si1 As4 Cs1 90.04(7) 1_565 6_564 ? Si1 As4 Cs1 147.32(8) . 6_564 ? Si2 As4 Cs1 104.56(5) . 6_564 ? Cs2 As4 Cs1 50.6(2) 6_554 6_564 ? Cs2 As4 Cs1 14.7(3) 1_564 6_564 ? Cs1 As4 Cs1 56.88(3) 6_554 6_564 ? Cs1 As4 Cs1 8.28(13) 1_564 6_564 ? Cs1 As4 Cs1 65.16(12) 1_554 6_564 ? Si1 As4 Cs2 151.44(18) 1_565 1_554 ? Si1 As4 Cs2 86.21(16) . 1_554 ? Si2 As4 Cs2 102.52(12) . 1_554 ? Cs2 As4 Cs2 19.2(5) 6_554 1_554 ? Cs2 As4 Cs2 55.20(12) 1_564 1_554 ? Cs1 As4 Cs2 13.0(3) 6_554 1_554 ? Cs1 As4 Cs2 61.53(12) 1_564 1_554 ? Cs1 As4 Cs2 4.80(14) 1_554 1_554 ? Cs1 As4 Cs2 69.8(2) 6_564 1_554 ? Si1 As5 Si3 91.57(6) . 1_565 ? Si1 As5 Si3 91.57(6) . . ? Si3 As5 Si3 100.35(9) 1_565 . ? Si1 As5 Cs1 142.54(6) . 6 ? Si3 As5 Cs1 107.54(8) 1_565 6 ? Si3 As5 Cs1 115.24(9) . 6 ? Si1 As5 Cs1 142.54(6) . . ? Si3 As5 Cs1 115.24(9) 1_565 . ? Si3 As5 Cs1 107.54(8) . . ? Cs1 As5 Cs1 9.34(15) 6 . ? Si1 As5 Cs2 140.36(14) . 6 ? Si3 As5 Cs2 103.16(19) 1_565 6 ? Si3 As5 Cs2 120.8(2) . 6 ? Cs1 As5 Cs2 6.10(18) 6 6 ? Cs1 As5 Cs2 15.4(3) . 6 ? Si1 As5 Cs2 140.35(14) . . ? Si3 As5 Cs2 120.8(2) 1_565 . ? Si3 As5 Cs2 103.16(19) . . ? Cs1 As5 Cs2 15.4(3) 6 . ? Cs1 As5 Cs2 6.10(18) . . ? Cs2 As5 Cs2 21.3(5) 6 . ? Si4 As6 Si4 101.41(9) 1_565 . ? Si4 As6 Si5 96.99(6) 1_565 . ? Si4 As6 Si5 96.99(6) . . ? Si4 As6 Cs2 141.0(3) 1_565 . ? Si4 As6 Cs2 117.4(3) . . ? Si5 As6 Cs2 82.20(10) . . ? Si4 As6 Cs2 117.4(3) 1_565 6 ? Si4 As6 Cs2 141.0(3) . 6 ? Si5 As6 Cs2 82.20(10) . 6 ? Cs2 As6 Cs2 23.7(6) . 6 ? Si4 As6 Cs1 134.23(9) 1_565 . ? Si4 As6 Cs1 124.24(9) . . ? Si5 As6 Cs1 81.82(6) . . ? Cs2 As6 Cs1 6.8(2) . . ? Cs2 As6 Cs1 16.8(4) 6 . ? Si4 As6 Cs1 124.24(9) 1_565 6 ? Si4 As6 Cs1 134.23(9) . 6 ? Si5 As6 Cs1 81.82(6) . 6 ? Cs2 As6 Cs1 16.8(4) . 6 ? Cs2 As6 Cs1 6.8(2) 6 6 ? Cs1 As6 Cs1 10.00(16) . 6 ? Si6 Si1 As4 108.80(7) . 1_545 ? Si6 Si1 As4 108.80(7) . . ? As4 Si1 As4 102.69(9) 1_545 . ? Si6 Si1 As5 99.80(9) . . ? As4 Si1 As5 118.19(6) 1_545 . ? As4 Si1 As5 118.19(6) . . ? As4 Si2 As2 104.91(5) . . ? As4 Si2 As2 104.91(5) . 1_565 ? As2 Si2 As2 99.44(7) . 1_565 ? As4 Si2 As3 113.70(7) . . ? As2 Si2 As3 116.09(5) . . ? As2 Si2 As3 116.09(5) 1_565 . ? Si3 Si3 As5 109.64(9) 5_646 . ? Si3 Si3 As5 109.64(9) 5_646 1_545 ? As5 Si3 As5 100.34(9) . 1_545 ? Si3 Si3 As1 105.05(13) 5_646 1_535 ? As5 Si3 As1 116.05(6) . 1_535 ? As5 Si3 As1 116.05(6) 1_545 1_535 ? Si5 Si4 As2 102.68(10) 7_646 7_646 ? Si5 Si4 As6 116.30(7) 7_646 1_545 ? As2 Si4 As6 110.14(7) 7_646 1_545 ? Si5 Si4 As6 116.30(7) 7_646 . ? As2 Si4 As6 110.14(7) 7_646 . ? As6 Si4 As6 101.41(9) 1_545 . ? Si4 Si5 As3 106.74(8) 7_646 . ? Si4 Si5 As3 106.74(8) 7_646 1_545 ? As3 Si5 As3 101.10(9) . 1_545 ? Si4 Si5 As6 124.52(11) 7_646 . ? As3 Si5 As6 107.67(7) . . ? As3 Si5 As6 107.67(7) 1_545 . ? Si4 Si5 Cs2 167.9(2) 7_646 . ? As3 Si5 Cs2 78.5(2) . . ? As3 Si5 Cs2 61.25(19) 1_545 . ? As6 Si5 Cs2 62.01(9) . . ? Si4 Si5 Cs2 167.9(2) 7_646 6 ? As3 Si5 Cs2 61.25(19) . 6 ? As3 Si5 Cs2 78.5(2) 1_545 6 ? As6 Si5 Cs2 62.01(9) . 6 ? Cs2 Si5 Cs2 21.1(5) . 6 ? Si4 Si5 Cs1 171.72(9) 7_646 . ? As3 Si5 Cs1 72.95(9) . . ? As3 Si5 Cs1 65.55(8) 1_545 . ? As6 Si5 Cs1 62.54(6) . . ? Cs2 Si5 Cs1 6.12(19) . . ? Cs2 Si5 Cs1 15.0(3) 6 . ? Si4 Si5 Cs1 171.72(9) 7_646 6 ? As3 Si5 Cs1 65.55(8) . 6 ? As3 Si5 Cs1 72.95(9) 1_545 6 ? As6 Si5 Cs1 62.54(6) . 6 ? Cs2 Si5 Cs1 15.0(3) . 6 ? Cs2 Si5 Cs1 6.12(19) 6 6 ? Cs1 Si5 Cs1 8.96(15) . 6 ? Si6 Si6 Si1 117.88(15) 5_655 . ? Si6 Si6 As1 110.30(9) 5_655 1_535 ? Si1 Si6 As1 107.92(7) . 1_535 ? Si6 Si6 As1 110.30(9) 5_655 1_545 ? Si1 Si6 As1 107.92(7) . 1_545 ? As1 Si6 As1 101.20(9) 1_535 1_545 ? Cs1 Cs1 Cs2 5.1(3) 6 6 ? Cs1 Cs1 Cs2 177.94(17) 6 6_545 ? Cs2 Cs1 Cs2 172.8(5) 6 6_545 ? Cs1 Cs1 Cs1 180.0 6 6_545 ? Cs2 Cs1 Cs1 174.9(3) 6 6_545 ? Cs2 Cs1 Cs1 2.07(16) 6_545 6_545 ? Cs1 Cs1 Cs2 1.67(13) 6 1_565 ? Cs2 Cs1 Cs2 3.5(2) 6 1_565 ? Cs2 Cs1 Cs2 176.3(3) 6_545 1_565 ? Cs1 Cs1 Cs2 178.34(13) 6_545 1_565 ? Cs1 Cs1 As6 85.01(8) 6 . ? Cs2 Cs1 As6 79.9(4) 6 . ? Cs2 Cs1 As6 92.96(14) 6_545 . ? Cs1 Cs1 As6 95.00(8) 6_545 . ? Cs2 Cs1 As6 83.35(18) 1_565 . ? Cs1 Cs1 Cs1 0.006(4) 6 1_565 ? Cs2 Cs1 Cs1 5.1(3) 6 1_565 ? Cs2 Cs1 Cs1 177.94(16) 6_545 1_565 ? Cs1 Cs1 Cs1 180.0 6_545 1_565 ? Cs2 Cs1 Cs1 1.67(13) 1_565 1_565 ? As6 Cs1 Cs1 85.00(8) . 1_565 ? Cs1 Cs1 Cs1 180.0 6 1_545 ? Cs2 Cs1 Cs1 174.9(3) 6 1_545 ? Cs2 Cs1 Cs1 2.07(16) 6_545 1_545 ? Cs1 Cs1 Cs1 0.000(1) 6_545 1_545 ? Cs2 Cs1 Cs1 178.34(13) 1_565 1_545 ? As6 Cs1 Cs1 95.00(8) . 1_545 ? Cs1 Cs1 Cs1 180.0 1_565 1_545 ? Cs1 Cs1 As1 114.40(8) 6 5_666 ? Cs2 Cs1 As1 119.5(3) 6 5_666 ? Cs2 Cs1 As1 67.7(2) 6_545 5_666 ? Cs1 Cs1 As1 65.60(8) 6_545 5_666 ? Cs2 Cs1 As1 116.06(12) 1_565 5_666 ? As6 Cs1 As1 160.10(16) . 5_666 ? Cs1 Cs1 As1 114.40(8) 1_565 5_666 ? Cs1 Cs1 As1 65.60(8) 1_545 5_666 ? Cs1 Cs1 As4 114.30(7) 6 1_546 ? Cs2 Cs1 As4 115.2(4) 6 1_546 ? Cs2 Cs1 As4 66.14(16) 6_545 1_546 ? Cs1 Cs1 As4 65.70(7) 6_545 1_546 ? Cs2 Cs1 As4 114.63(13) 1_565 1_546 ? As6 Cs1 As4 110.77(7) . 1_546 ? Cs1 Cs1 As4 114.30(7) 1_565 1_546 ? Cs1 Cs1 As4 65.70(7) 1_545 1_546 ? As1 Cs1 As4 66.54(4) 5_666 1_546 ? Cs1 Cs1 As3 113.96(7) 6 1_545 ? Cs2 Cs1 As3 111.8(4) 6 1_545 ? Cs2 Cs1 As3 65.22(14) 6_545 1_545 ? Cs1 Cs1 As3 66.05(7) 6_545 1_545 ? Cs2 Cs1 As3 113.27(15) 1_565 1_545 ? As6 Cs1 As3 62.80(4) . 1_545 ? Cs1 Cs1 As3 113.95(7) 1_565 1_545 ? Cs1 Cs1 As3 66.05(7) 1_545 1_545 ? As1 Cs1 As3 102.99(8) 5_666 1_545 ? As4 Cs1 As3 130.32(15) 1_546 1_545 ? Cs1 Cs1 As5 85.33(7) 6 . ? Cs2 Cs1 As5 87.9(3) 6 . ? Cs2 Cs1 As5 95.68(18) 6_545 . ? Cs1 Cs1 As5 94.67(8) 6_545 . ? Cs2 Cs1 As5 86.15(12) 1_565 . ? As6 Cs1 As5 110.08(4) . . ? Cs1 Cs1 As5 85.33(7) 1_565 . ? Cs1 Cs1 As5 94.67(7) 1_545 . ? As1 Cs1 As5 69.27(3) 5_666 . ? As4 Cs1 As5 135.79(6) 1_546 . ? As3 Cs1 As5 59.35(3) 1_545 . ? Cs1 Cs2 Cs2 5.1(3) 6 6 ? Cs1 Cs2 Cs2 174.8(3) 6 6_545 ? Cs2 Cs2 Cs2 179.99(2) 6 6_545 ? Cs1 Cs2 Cs1 172.8(5) 6 6_545 ? Cs2 Cs2 Cs1 177.92(16) 6 6_545 ? Cs2 Cs2 Cs1 2.07(16) 6_545 6_545 ? Cs1 Cs2 Cs1 173.2(5) 6 1_545 ? Cs2 Cs2 Cs1 178.33(12) 6 1_545 ? Cs2 Cs2 Cs1 1.67(13) 6_545 1_545 ? Cs1 Cs2 Cs1 0.40(4) 6_545 1_545 ? Cs1 Cs2 As3 109.9(4) 6 1_545 ? Cs2 Cs2 As3 108.0(3) 6 1_545 ? Cs2 Cs2 As3 72.0(3) 6_545 1_545 ? Cs1 Cs2 As3 72.8(3) 6_545 1_545 ? Cs1 Cs2 As3 72.6(3) 1_545 1_545 ? Cs1 Cs2 As4 106.7(5) 6 1_546 ? Cs2 Cs2 As4 108.0(3) 6 1_546 ? Cs2 Cs2 As4 72.0(3) 6_545 1_546 ? Cs1 Cs2 As4 71.5(3) 6_545 1_546 ? Cs1 Cs2 As4 71.6(3) 1_545 1_546 ? As3 Cs2 As4 142.9(5) 1_545 1_546 ? Cs1 Cs2 As6 83.3(4) 6 . ? Cs2 Cs2 As6 78.2(3) 6 . ? Cs2 Cs2 As6 101.8(3) 6_545 . ? Cs1 Cs2 As6 103.9(4) 6_545 . ? Cs1 Cs2 As6 103.5(4) 1_545 . ? As3 Cs2 As6 64.96(12) 1_545 . ? As4 Cs2 As6 114.67(19) 1_546 . ? Cs1 Cs2 As1 102.6(5) 6 5_666 ? Cs2 Cs2 As1 107.7(3) 6 5_666 ? Cs2 Cs2 As1 72.3(3) 6_545 5_666 ? Cs1 Cs2 As1 70.2(2) 6_545 5_666 ? Cs1 Cs2 As1 70.6(2) 1_545 5_666 ? As3 Cs2 As1 108.1(2) 1_545 5_666 ? As4 Cs2 As1 68.60(12) 1_546 5_666 ? As6 Cs2 As1 172.4(4) . 5_666 ? Cs1 Cs2 Cs2 174.9(3) 6 1_545 ? Cs2 Cs2 Cs2 179.994(12) 6 1_545 ? Cs2 Cs2 Cs2 0.001(3) 6_545 1_545 ? Cs1 Cs2 Cs2 2.07(16) 6_545 1_545 ? Cs1 Cs2 Cs2 1.67(13) 1_545 1_545 ? As3 Cs2 Cs2 72.0(3) 1_545 1_545 ? As4 Cs2 Cs2 72.0(3) 1_546 1_545 ? As6 Cs2 Cs2 101.8(3) . 1_545 ? As1 Cs2 Cs2 72.3(3) 5_666 1_545 ? Cs1 Cs2 Cs2 5.1(3) 6 1_565 ? Cs2 Cs2 Cs2 0.003(7) 6 1_565 ? Cs2 Cs2 Cs2 180.0 6_545 1_565 ? Cs1 Cs2 Cs2 177.93(17) 6_545 1_565 ? Cs1 Cs2 Cs2 178.33(13) 1_545 1_565 ? As3 Cs2 Cs2 108.0(3) 1_545 1_565 ? As4 Cs2 Cs2 108.0(3) 1_546 1_565 ? As6 Cs2 Cs2 78.2(3) . 1_565 ? As1 Cs2 Cs2 107.7(3) 5_666 1_565 ? Cs2 Cs2 Cs2 180.0 1_545 1_565 ? Cs1 Cs2 As5 76.8(4) 6 . ? Cs2 Cs2 As5 79.3(2) 6 . ? Cs2 Cs2 As5 100.6(2) 6_545 . ? Cs1 Cs2 As5 99.6(2) 6_545 . ? Cs1 Cs2 As5 99.8(2) 1_545 . ? As3 Cs2 As5 59.78(8) 1_545 . ? As4 Cs2 As5 136.85(16) 1_546 . ? As6 Cs2 As5 108.47(17) . . ? As1 Cs2 As5 68.72(10) 5_666 . ? Cs2 Cs2 As5 100.7(2) 1_545 . ? Cs2 Cs2 As5 79.3(2) 1_565 . ? 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 As1 Si6 2.3714(15) 1_575 ? As1 Si6 2.3714(15) 1_565 ? As1 Si3 2.401(2) 1_575 ? As1 Cs2 3.610(6) 5_666 ? As1 Cs2 3.610(5) 2_676 ? As1 Cs1 3.672(2) 5_666 ? As1 Cs1 3.672(2) 2_676 ? As1 Cs1 3.975(4) 2_666 ? As1 Cs1 3.975(4) 5_676 ? As1 Cs2 4.291(14) 2_666 ? As1 Cs2 4.291(14) 5_676 ? As2 Si4 2.342(2) 7_646 ? As2 Si2 2.4020(12) 1_545 ? As2 Si2 2.4020(12) . ? As3 Si5 2.3731(15) 1_565 ? As3 Si5 2.3731(15) . ? As3 Si2 2.4176(19) . ? As3 Cs2 3.552(9) 1_565 ? As3 Cs2 3.552(9) 6 ? As3 Cs1 3.737(3) 1_565 ? As3 Cs1 3.737(3) 6 ? As3 Cs1 4.034(3) . ? As3 Cs1 4.035(3) 6_565 ? As3 Cs2 4.243(10) . ? As3 Cs2 4.243(10) 6_565 ? As4 Si1 2.3466(14) 1_565 ? As4 Si1 2.3466(14) . ? As4 Si2 2.3935(18) . ? As4 Cs2 3.555(7) 6_554 ? As4 Cs2 3.555(7) 1_564 ? As4 Cs1 3.687(3) 6_554 ? As4 Cs1 3.687(3) 1_564 ? As4 Cs1 3.988(3) 1_554 ? As4 Cs1 3.988(3) 6_564 ? As4 Cs2 4.245(12) 1_554 ? As5 Si1 2.386(2) . ? As5 Si3 2.3860(15) 1_565 ? As5 Si3 2.3861(15) . ? As5 Cs1 3.8713(19) 6 ? As5 Cs1 3.8713(19) . ? As5 Cs2 3.974(8) 6 ? As5 Cs2 3.974(8) . ? As6 Si4 2.3678(15) 1_565 ? As6 Si4 2.3678(15) . ? As6 Si5 2.373(2) . ? As6 Cs2 3.583(5) . ? As6 Cs2 3.583(5) 6 ? As6 Cs1 3.6143(18) . ? As6 Cs1 3.6144(18) 6 ? Si1 Si6 2.337(3) . ? Si3 Si3 2.319(4) 5_646 ? Si4 Si5 2.335(3) 7_646 ? Si5 Cs2 4.020(6) . ? Si5 Cs2 4.020(6) 6 ? Si5 Cs1 4.032(3) . ? Si5 Cs1 4.032(3) 6 ? Si6 Si6 2.313(4) 5_655 ? Cs1 Cs1 0.630(10) 6 ? Cs1 Cs2 1.05(2) 6 ? Cs1 Cs2 2.62(2) 6_545 ? Cs1 Cs1 3.035(10) 6_545 ? Cs1 Cs2 3.247(13) 1_565 ? Cs1 Cs1 3.6649(3) 1_565 ? Cs1 Cs1 3.6649(3) 1_545 ? Cs2 Cs2 1.47(3) 6 ? Cs2 Cs2 2.20(3) 6_545 ? Cs2 Cs2 3.6649(3) 1_545 ? Cs2 Cs2 3.6649(3) 1_565 ?