#------------------------------------------------------------------------------ #$Date: 2019-10-13 11:50:19 +0300 (Sun, 13 Oct 2019) $ #$Revision: 219316 $ #$URL: file:///home/coder/svn-repositories/cod/cif/3/00/02/3000246.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_3000246 loop_ _publ_author_name 'Auer, Henry' 'Yang, Fangshun' 'Playford, Helen Y.' 'Hansen, Thomas C.' 'Franz, Alexandra' 'Kohlmann, Holger' _publ_section_title ; Covalent Si--H Bonds in the Zintl Phase Hydride CaSiH1+x (x ≤ 1/3) ; _journal_issue 9 _journal_name_full Inorganics _journal_page_first 106 _journal_paper_doi 10.3390/inorganics7090106 _journal_volume 7 _journal_year 2019 _chemical_formula_sum 'Ca3 H3.4 Si3' _chemical_formula_weight 207.94 _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.6356(10) _cell_length_b 3.81207(15) _cell_length_c 11.2115(7) _cell_measurement_temperature 294 _cell_volume 625.51(6) _computing_structure_refinement TOPAS _diffrn_ambient_temperature 294 _diffrn_detector 'silicon strip' _diffrn_detector_type 'Mythen 1K' _diffrn_measurement_device_type ; 'Stoe Stadi P' ; _diffrn_radiation_monochromator 'Ge 111' _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.54059 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Stoe Stadi P' _exptl_crystal_density_diffrn 2.208 _pd_char_colour grey _pd_meas_2theta_range_inc 0.02 _pd_meas_2theta_range_max 100 _pd_meas_2theta_range_min 9 _pd_meas_scan_method step _pd_proc_2theta_range_inc 0.02 _pd_proc_2theta_range_max 100 _pd_proc_2theta_range_min 9 _pd_proc_ls_prof_R_factor 4.9 _pd_proc_ls_prof_wR_expected 3.1 _pd_proc_ls_prof_wR_factor 6.1 _pd_proc_wavelength 1.54059 _pd_spec_mounting 'quartz capillary' _pd_spec_shape cylinder _refine_ls_goodness_of_fit_all 1.94 _refine_ls_number_parameters 54 _refine_ls_number_reflns 320 _refine_ls_R_I_factor 4.4 _refine_ls_shift/su_max 0.05 _cod_data_source_file CaSiHx_stoe.cif _cod_data_source_block CaSiHx _cod_depositor_comments 'Releasing structure 3000246 into public domain as published material.' _cod_original_sg_symbol_H-M Pnma _cod_database_code 3000246 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z ' '-x, y+1/2, -z ' '-x+1/2, -y, z+1/2 ' '-x+1/2, y+1/2, z+1/2 ' 'x, -y+1/2, z ' '-x, -y, -z ' 'x+1/2, -y+1/2, -z+1/2 ' 'x+1/2, y, -z+1/2 ' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Ca1 Ca 4 0.3377(4) 0.25 0.8431(7) 1 0.2 Ca2 Ca 4 0.3137(3) 0.25 0.1607(7) 1 0.2 Ca3 Ca 4 0.3604(3) 0.25 0.4776(5) 1 0.2 Si1 Si 4 0.0376(6) 0.25 0.1798(8) 1 0.6 Si2 Si 4 0.0490(6) 0.25 0.7666(7) 1 0.6 Si3 Si 4 0.0445(5) 0.25 0.5257(9) 1 0.6 H1 H 4 0.25 0.25 0.827 1 1 H2 H 4 0.223 0.25 0.175 1 1 H3 H 4 0.273 0.25 0.481 1 1 H4 H 4 0.033 0.25 0.045 0.4 1 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_2 _geom_angle_site_symmetry_3 H2 Ca1 H1 66.1(2) 3_565 1_555 1_555 H2 Ca1 H2 84.9(2) 3_555 1_555 3_565 H2 Ca1 H1 66.1(2) 3_555 1_555 1_555 H3 Ca1 H2 128.0(2) 3_565 1_555 3_555 H3 Ca1 H2 74.93(7) 3_565 1_555 3_565 H3 Ca1 H1 61.81(19) 3_565 1_555 1_555 H3 Ca1 H3 80.80(17) 3_555 1_555 3_565 H3 Ca1 H2 74.93(7) 3_555 1_555 3_555 H3 Ca1 H2 128.0(2) 3_555 1_555 3_565 H3 Ca1 H1 61.81(19) 3_555 1_555 1_555 H1 Ca2 H2 66.0(2) 3_554 1_555 1_555 H1 Ca2 H1 84.9(2) 3_564 1_555 3_554 H1 Ca2 H2 66.0(2) 3_564 1_555 1_555 Si2 Ca2 H1 112.8(3) 3_554 1_555 3_564 Si2 Ca2 H1 62.17(17) 3_554 1_555 3_554 Si2 Ca2 H2 127.9(3) 3_554 1_555 1_555 Si2 Ca2 Si2 78.5(2) 3_564 1_555 3_554 Si2 Ca2 H1 62.17(17) 3_564 1_555 3_564 Si2 Ca2 H1 112.8(3) 3_564 1_555 3_554 Si2 Ca2 H2 127.9(3) 3_564 1_555 1_555 H3 Ca2 Si2 98.19(12) 3_564 1_555 3_564 H3 Ca2 Si2 158.9(3) 3_564 1_555 3_554 H3 Ca2 H1 82.93(6) 3_564 1_555 3_564 H3 Ca2 H1 136.07(17) 3_564 1_555 3_554 H3 Ca2 H2 70.5(2) 3_564 1_555 1_555 H3 Ca2 H3 77.35(16) 3_554 1_555 3_564 H3 Ca2 Si2 158.9(3) 3_554 1_555 3_564 H3 Ca2 Si2 98.19(12) 3_554 1_555 3_554 H3 Ca2 H1 136.07(17) 3_554 1_555 3_564 H3 Ca2 H1 82.93(6) 3_554 1_555 3_554 H3 Ca2 H2 70.5(2) 3_554 1_555 1_555 Si3 Ca2 H3 65.48(17) 3_554 1_555 3_554 Si3 Ca2 H3 109.3(3) 3_554 1_555 3_564 Si3 Ca2 Si2 97.5(2) 3_554 1_555 3_564 Si3 Ca2 Si2 51.5(2) 3_554 1_555 3_554 Si3 Ca2 H1 158.2(2) 3_554 1_555 3_564 Si3 Ca2 H1 97.15(12) 3_554 1_555 3_554 Si3 Ca2 H2 134.5(3) 3_554 1_555 1_555 Si3 Ca2 Si3 73.2(2) 3_564 1_555 3_554 Si3 Ca2 H3 109.3(3) 3_564 1_555 3_554 Si3 Ca2 H3 65.48(17) 3_564 1_555 3_564 Si3 Ca2 Si2 51.5(2) 3_564 1_555 3_564 Si3 Ca2 Si2 97.5(2) 3_564 1_555 3_554 Si3 Ca2 H1 97.15(12) 3_564 1_555 3_564 Si3 Ca2 H1 158.2(2) 3_564 1_555 3_554 Si3 Ca2 H2 134.5(3) 3_564 1_555 1_555 H4 Ca3 H3 176.0(4) 7_555 1_555 1_555 H4 Ca3 H4 55.04(9) 3_555 1_555 7_555 H4 Ca3 H3 126.62(14) 3_555 1_555 1_555 H4 Ca3 H4 95.45(16) 3_565 1_555 3_555 H4 Ca3 H4 55.04(9) 3_565 1_555 7_555 H4 Ca3 H3 126.62(14) 3_565 1_555 1_555 H1 Ca3 H4 91.21(5) 3_564 1_555 3_565 H1 Ca3 H4 163.0(2) 3_564 1_555 3_555 H1 Ca3 H4 118.51(15) 3_564 1_555 7_555 H1 Ca3 H3 58.72(16) 3_564 1_555 1_555 H1 Ca3 H1 78.38(13) 3_554 1_555 3_564 H1 Ca3 H4 163.0(2) 3_554 1_555 3_565 H1 Ca3 H4 91.21(5) 3_554 1_555 3_555 H1 Ca3 H4 118.51(15) 3_554 1_555 7_555 H1 Ca3 H3 58.72(16) 3_554 1_555 1_555 Si1 Ca3 H1 97.35(18) 7_555 1_555 3_554 Si1 Ca3 H1 97.35(18) 7_555 1_555 3_564 Si1 Ca3 H4 70.40(14) 7_555 1_555 3_565 Si1 Ca3 H4 70.40(14) 7_555 1_555 3_555 Si1 Ca3 H4 28.51(16) 7_555 1_555 7_555 Si1 Ca3 H3 147.4(4) 7_555 1_555 1_555 H2 Ca3 Si1 135.42(12) 3_555 1_555 7_555 H2 Ca3 H1 78.71(6) 3_555 1_555 3_554 H2 Ca3 H1 124.41(15) 3_555 1_555 3_564 H2 Ca3 H4 118.3(2) 3_555 1_555 3_565 H2 Ca3 H4 65.36(8) 3_555 1_555 3_555 H2 Ca3 H4 116.98(14) 3_555 1_555 7_555 H2 Ca3 H3 66.03(18) 3_555 1_555 1_555 H2 Ca3 H2 74.04(12) 3_565 1_555 3_555 H2 Ca3 Si1 135.42(12) 3_565 1_555 7_555 H2 Ca3 H1 124.41(15) 3_565 1_555 3_554 H2 Ca3 H1 78.71(6) 3_565 1_555 3_564 H2 Ca3 H4 65.36(8) 3_565 1_555 3_565 H2 Ca3 H4 118.3(2) 3_565 1_555 3_555 H2 Ca3 H4 116.98(14) 3_565 1_555 7_555 H2 Ca3 H3 66.03(18) 3_565 1_555 1_555 Si2 Si1 H4 103.3(4) 2_556 1_555 1_555 Si2 Si1 Si2 107.3(5) 2_546 1_555 2_556 Si2 Si1 H4 103.3(4) 2_546 1_555 1_555 H2 Si1 Si2 122.7(3) 1_555 1_555 2_546 H2 Si1 Si2 122.7(3) 1_555 1_555 2_556 H2 Si1 H4 91.4(4) 1_555 1_555 1_555 Ca3 Si1 H2 144.6(3) 7_455 1_555 1_555 Ca3 Si1 Si2 72.6(3) 7_455 1_555 2_546 Ca3 Si1 Si2 72.6(3) 7_455 1_555 2_556 Ca3 Si1 H4 53.2(3) 7_455 1_555 1_555 Si1 Si2 Si1 107.3(5) 2_546 1_555 2_556 Si3 Si2 Si1 103.9(3) 1_555 1_555 2_546 Si3 Si2 Si1 103.9(3) 1_555 1_555 2_556 Ca2 Si2 Si3 67.8(2) 3_555 1_555 1_555 Ca2 Si2 Si1 87.00(19) 3_555 1_555 2_546 Ca2 Si2 Si1 165.2(3) 3_555 1_555 2_556 Ca2 Si2 Ca2 78.5(2) 3_565 1_555 3_555 Ca2 Si2 Si3 67.8(2) 3_565 1_555 1_555 Ca2 Si2 Si1 165.2(3) 3_565 1_555 2_546 Ca2 Si2 Si1 87.00(19) 3_565 1_555 2_556 H1 Si2 Ca2 55.86(18) 1_555 1_555 3_565 H1 Si2 Ca2 55.86(18) 1_555 1_555 3_555 H1 Si2 Si3 104.4(3) 1_555 1_555 1_555 H1 Si2 Si1 117.7(3) 1_555 1_555 2_546 H1 Si2 Si1 117.7(3) 1_555 1_555 2_556 H4 Si2 H1 103.0(2) 2_546 1_555 1_555 H4 Si2 Ca2 156.8(3) 2_546 1_555 3_565 H4 Si2 Ca2 97.95(12) 2_546 1_555 3_555 H4 Si2 Si3 132.4(2) 2_546 1_555 1_555 H4 Si2 Si1 28.5(2) 2_546 1_555 2_546 H4 Si2 Si1 96.6(3) 2_546 1_555 2_556 H4 Si2 H4 76.22(19) 2_556 1_555 2_546 H4 Si2 H1 103.0(2) 2_556 1_555 1_555 H4 Si2 Ca2 97.95(12) 2_556 1_555 3_565 H4 Si2 Ca2 156.8(3) 2_556 1_555 3_555 H4 Si2 Si3 132.4(2) 2_556 1_555 1_555 H4 Si2 Si1 96.6(3) 2_556 1_555 2_546 H4 Si2 Si1 28.5(2) 2_556 1_555 2_556 H4 Si2 H4 44.66(11) 1_556 1_555 2_556 H4 Si2 H4 44.66(11) 1_556 1_555 2_546 H4 Si2 H1 81.3(2) 1_556 1_555 1_555 H4 Si2 Ca2 116.3(2) 1_556 1_555 3_565 H4 Si2 Ca2 116.3(2) 1_556 1_555 3_555 H4 Si2 Si3 174.3(4) 1_556 1_555 1_555 H4 Si2 Si1 72.9(3) 1_556 1_555 2_546 H4 Si2 Si1 72.9(3) 1_556 1_555 2_556 Si3 Si3 Si3 106.5(6) 2_546 1_555 2_556 Si2 Si3 Si3 104.8(5) 1_555 1_555 2_546 Si2 Si3 Si3 104.8(5) 1_555 1_555 2_556 Ca2 Si3 Si2 60.7(2) 3_555 1_555 1_555 Ca2 Si3 Si3 89.6(2) 3_555 1_555 2_546 Ca2 Si3 Si3 161.3(4) 3_555 1_555 2_556 Ca2 Si3 Ca2 73.2(2) 3_565 1_555 3_555 Ca2 Si3 Si2 60.7(2) 3_565 1_555 1_555 Ca2 Si3 Si3 161.3(4) 3_565 1_555 2_546 Ca2 Si3 Si3 89.6(2) 3_565 1_555 2_556 H2 H1 Ca1 86.6(2) 3_565 1_555 1_555 H2 H1 H2 94.908 3_555 1_555 3_565 H2 H1 Ca1 86.6(2) 3_555 1_555 1_555 H3 H1 H2 85.233 3_555 1_555 3_555 H3 H1 H2 178.621 3_555 1_555 3_565 H3 H1 Ca1 92.1(2) 3_555 1_555 1_555 H3 H1 H3 94.592 3_565 1_555 3_555 H3 H1 H2 178.621 3_565 1_555 3_555 H3 H1 H2 85.233 3_565 1_555 3_565 H3 H1 Ca1 92.1(2) 3_565 1_555 1_555 Ca2 H1 H3 84.30(12) 3_565 1_555 3_565 Ca2 H1 H3 153.18(9) 3_565 1_555 3_555 Ca2 H1 H2 96.47(12) 3_565 1_555 3_555 Ca2 H1 H2 28.18(9) 3_565 1_555 3_565 Ca2 H1 Ca1 114.8(2) 3_565 1_555 1_555 Ca2 H1 Ca2 84.9(2) 3_555 1_555 3_565 Ca2 H1 H3 153.18(9) 3_555 1_555 3_565 Ca2 H1 H3 84.30(12) 3_555 1_555 3_555 Ca2 H1 H2 28.18(9) 3_555 1_555 3_555 Ca2 H1 H2 96.47(12) 3_555 1_555 3_565 Ca2 H1 Ca1 114.8(2) 3_555 1_555 1_555 Ca3 H1 Ca2 128.24(13) 3_565 1_555 3_555 Ca3 H1 Ca2 76.48(15) 3_565 1_555 3_565 Ca3 H1 H3 24.96(8) 3_565 1_555 3_565 Ca3 H1 H3 91.27(8) 3_565 1_555 3_555 Ca3 H1 H2 156.38(8) 3_565 1_555 3_555 Ca3 H1 H2 89.15(7) 3_565 1_555 3_565 Ca3 H1 Ca1 116.9(3) 3_565 1_555 1_555 Ca3 H1 Ca3 78.38(13) 3_555 1_555 3_565 Ca3 H1 Ca2 76.48(15) 3_555 1_555 3_555 Ca3 H1 Ca2 128.24(13) 3_555 1_555 3_565 Ca3 H1 H3 91.27(8) 3_555 1_555 3_565 Ca3 H1 H3 24.96(8) 3_555 1_555 3_555 Ca3 H1 H2 89.15(7) 3_555 1_555 3_555 Ca3 H1 H2 156.38(8) 3_555 1_555 3_565 Ca3 H1 Ca1 116.9(3) 3_555 1_555 1_555 Si2 H1 Ca3 66.64(14) 1_555 1_555 3_555 Si2 H1 Ca3 66.64(14) 1_555 1_555 3_565 Si2 H1 Ca2 61.97(13) 1_555 1_555 3_555 Si2 H1 Ca2 61.97(13) 1_555 1_555 3_565 Si2 H1 H3 91.31(11) 1_555 1_555 3_565 Si2 H1 H3 91.31(11) 1_555 1_555 3_555 Si2 H1 H2 90.06(11) 1_555 1_555 3_555 Si2 H1 H2 90.06(11) 1_555 1_555 3_565 Si2 H1 Ca1 175.0(4) 1_555 1_555 1_555 H1 H2 Ca2 85.8(2) 3_554 1_555 1_555 H1 H2 H1 94.908 3_564 1_555 3_554 H1 H2 Ca2 85.8(2) 3_564 1_555 1_555 Si1 H2 H1 98.03(12) 1_555 1_555 3_564 Si1 H2 H1 98.03(12) 1_555 1_555 3_554 Si1 H2 Ca2 174.2(4) 1_555 1_555 1_555 Ca1 H2 Si1 70.87(17) 3_554 1_555 1_555 Ca1 H2 H1 96.07(12) 3_554 1_555 3_564 Ca1 H2 H1 27.27(10) 3_554 1_555 3_554 Ca1 H2 Ca2 113.1(2) 3_554 1_555 1_555 Ca1 H2 Ca1 84.9(2) 3_564 1_555 3_554 Ca1 H2 Si1 70.87(17) 3_564 1_555 1_555 Ca1 H2 H1 27.27(10) 3_564 1_555 3_564 Ca1 H2 H1 96.07(12) 3_564 1_555 3_554 Ca1 H2 Ca2 113.1(2) 3_564 1_555 1_555 H3 H2 Ca1 93.64(11) 3_564 1_555 3_564 H3 H2 Ca1 162.36(12) 3_564 1_555 3_554 H3 H2 Si1 92.01(14) 3_564 1_555 1_555 H3 H2 H1 90.387 3_564 1_555 3_564 H3 H2 H1 167.868 3_564 1_555 3_554 H3 H2 Ca2 83.7(2) 3_564 1_555 1_555 H3 H2 H3 82.437 3_554 1_555 3_564 H3 H2 Ca1 162.36(12) 3_554 1_555 3_564 H3 H2 Ca1 93.64(11) 3_554 1_555 3_554 H3 H2 Si1 92.01(14) 3_554 1_555 1_555 H3 H2 H1 167.868 3_554 1_555 3_564 H3 H2 H1 90.387 3_554 1_555 3_554 H3 H2 Ca2 83.7(2) 3_554 1_555 1_555 H4 H2 H3 70.662 1_555 1_555 3_554 H4 H2 H3 70.662 1_555 1_555 3_564 H4 H2 Ca1 91.78(12) 1_555 1_555 3_564 H4 H2 Ca1 91.78(12) 1_555 1_555 3_554 H4 H2 Si1 28.79(18) 1_555 1_555 1_555 H4 H2 H1 116.173 1_555 1_555 3_564 H4 H2 H1 116.173 1_555 1_555 3_554 H4 H2 Ca2 145.4(3) 1_555 1_555 1_555 Ca3 H2 H4 48.22(7) 3_564 1_555 1_555 Ca3 H2 H3 83.05(7) 3_564 1_555 3_554 Ca3 H2 H3 23.86(8) 3_564 1_555 3_564 Ca3 H2 Ca1 86.48(15) 3_564 1_555 3_564 Ca3 H2 Ca1 138.72(14) 3_564 1_555 3_554 Ca3 H2 Si1 68.16(16) 3_564 1_555 1_555 Ca3 H2 H1 94.35(7) 3_564 1_555 3_564 Ca3 H2 H1 164.36(7) 3_564 1_555 3_554 Ca3 H2 Ca2 107.4(3) 3_564 1_555 1_555 Ca3 H2 Ca3 74.04(12) 3_554 1_555 3_564 Ca3 H2 H4 48.22(7) 3_554 1_555 1_555 Ca3 H2 H3 23.86(8) 3_554 1_555 3_554 Ca3 H2 H3 83.05(7) 3_554 1_555 3_564 Ca3 H2 Ca1 138.72(14) 3_554 1_555 3_564 Ca3 H2 Ca1 86.48(15) 3_554 1_555 3_554 Ca3 H2 Si1 68.16(16) 3_554 1_555 1_555 Ca3 H2 H1 164.36(7) 3_554 1_555 3_564 Ca3 H2 H1 94.35(7) 3_554 1_555 3_554 Ca3 H2 Ca2 107.4(3) 3_554 1_555 1_555 H1 H3 Ca3 96.32(18) 3_564 1_555 1_555 H1 H3 H1 94.592 3_554 1_555 3_564 H1 H3 Ca3 96.32(18) 3_554 1_555 1_555 H2 H3 H1 91.085 3_555 1_555 3_554 H2 H3 H1 170.894 3_555 1_555 3_564 H2 H3 Ca3 90.1(2) 3_555 1_555 1_555 H2 H3 H2 82.437 3_565 1_555 3_555 H2 H3 H1 170.894 3_565 1_555 3_554 H2 H3 H1 91.085 3_565 1_555 3_564 H2 H3 Ca3 90.1(2) 3_565 1_555 1_555 Ca1 H3 H2 88.82(12) 3_564 1_555 3_565 Ca1 H3 H2 146.46(12) 3_564 1_555 3_555 Ca1 H3 H1 93.14(11) 3_564 1_555 3_554 Ca1 H3 H1 26.13(11) 3_564 1_555 3_564 Ca1 H3 Ca3 122.36(19) 3_564 1_555 1_555 Ca1 H3 Ca1 80.80(17) 3_554 1_555 3_564 Ca1 H3 H2 146.46(12) 3_554 1_555 3_565 Ca1 H3 H2 88.82(12) 3_554 1_555 3_555 Ca1 H3 H1 26.13(11) 3_554 1_555 3_554 Ca1 H3 H1 93.14(11) 3_554 1_555 3_564 Ca1 H3 Ca3 122.36(19) 3_554 1_555 1_555 Ca2 H3 Ca1 73.32(17) 3_555 1_555 3_554 Ca2 H3 Ca1 121.53(14) 3_555 1_555 3_564 Ca2 H3 H2 85.62(10) 3_555 1_555 3_565 Ca2 H3 H2 25.84(9) 3_555 1_555 3_555 Ca2 H3 H1 85.78(10) 3_555 1_555 3_554 Ca2 H3 H1 147.66(8) 3_555 1_555 3_564 Ca2 H3 Ca3 115.8(2) 3_555 1_555 1_555 Ca2 H3 Ca2 77.35(16) 3_565 1_555 3_555 Ca2 H3 Ca1 121.53(14) 3_565 1_555 3_554 Ca2 H3 Ca1 73.32(17) 3_565 1_555 3_564 Ca2 H3 H2 25.84(9) 3_565 1_555 3_565 Ca2 H3 H2 85.62(10) 3_565 1_555 3_555 Ca2 H3 H1 147.66(8) 3_565 1_555 3_554 Ca2 H3 H1 85.78(10) 3_565 1_555 3_564 Ca2 H3 Ca3 115.8(2) 3_565 1_555 1_555 H4 H4 Si1 116.40(14) 2_555 1_555 1_555 H4 H4 H4 107.527 2_545 1_555 2_555 H4 H4 Si1 116.40(14) 2_545 1_555 1_555 Ca3 H4 H4 63.29(6) 7_455 1_555 2_545 Ca3 H4 H4 63.29(6) 7_455 1_555 2_555 Ca3 H4 Si1 98.3(4) 7_455 1_555 1_555 Ca3 H4 Ca3 124.96(9) 3_554 1_555 7_455 Ca3 H4 H4 61.67(9) 3_554 1_555 2_545 Ca3 H4 H4 135.98(12) 3_554 1_555 2_555 Ca3 H4 Si1 105.4(2) 3_554 1_555 1_555 Ca3 H4 Ca3 95.45(16) 3_564 1_555 3_554 Ca3 H4 Ca3 124.96(9) 3_564 1_555 7_455 Ca3 H4 H4 135.98(12) 3_564 1_555 2_545 Ca3 H4 H4 61.67(9) 3_564 1_555 2_555 Ca3 H4 Si1 105.4(2) 3_564 1_555 1_555 Si2 H4 Ca3 153.21(19) 2_546 1_555 3_564 Si2 H4 Ca3 88.81(15) 2_546 1_555 3_554 Si2 H4 Ca3 71.43(18) 2_546 1_555 7_455 Si2 H4 H4 68.61(12) 2_546 1_555 2_545 Si2 H4 H4 129.12(13) 2_546 1_555 2_555 Si2 H4 Si1 48.2(2) 2_546 1_555 1_555 Si2 H4 Si2 76.22(19) 2_556 1_555 2_546 Si2 H4 Ca3 88.81(15) 2_556 1_555 3_564 Si2 H4 Ca3 153.21(19) 2_556 1_555 3_554 Si2 H4 Ca3 71.43(18) 2_556 1_555 7_455 Si2 H4 H4 129.12(13) 2_556 1_555 2_545 Si2 H4 H4 68.61(12) 2_556 1_555 2_555 Si2 H4 Si1 48.2(2) 2_556 1_555 1_555 Si2 H4 Si2 135.34(11) 1_554 1_555 2_556 Si2 H4 Si2 135.34(11) 1_554 1_555 2_546 Si2 H4 Ca3 70.26(16) 1_554 1_555 3_564 Si2 H4 Ca3 70.26(16) 1_554 1_555 3_554 Si2 H4 Ca3 88.6(2) 1_554 1_555 7_455 Si2 H4 H4 66.72(8) 1_554 1_555 2_545 Si2 H4 H4 66.72(8) 1_554 1_555 2_555 Si2 H4 Si1 173.2(4) 1_554 1_555 1_555 H2 H4 Si2 113.36(16) 1_555 1_555 1_554 H2 H4 Si2 91.53(16) 1_555 1_555 2_556 H2 H4 Si2 91.53(16) 1_555 1_555 2_546 H2 H4 Ca3 66.42(11) 1_555 1_555 3_564 H2 H4 Ca3 66.42(11) 1_555 1_555 3_554 H2 H4 Ca3 158.08(13) 1_555 1_555 7_455 H2 H4 H4 124.075 1_555 1_555 2_545 H2 H4 H4 124.075 1_555 1_555 2_555 H2 H4 Si1 59.8(3) 1_555 1_555 1_555 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ca1 H1 1.296(6) 1_555 1_555 Ca1 H2 2.824(6) 1_555 3_565 Ca1 H2 2.824(6) 1_555 3_555 Ca1 H3 2.941(5) 1_555 3_565 Ca1 H3 2.941(5) 1_555 3_555 Ca2 H2 1.338(5) 1_555 1_555 Ca2 H1 2.825(5) 1_555 3_554 Ca2 H1 2.825(5) 1_555 3_564 Ca2 Si2 3.013(8) 1_555 3_554 Ca2 Si2 3.013(8) 1_555 3_564 Ca2 H3 3.050(5) 1_555 3_564 Ca2 H3 3.050(5) 1_555 3_554 Ca2 Si3 3.198(8) 1_555 3_554 Ca2 Si3 3.198(8) 1_555 3_564 Ca3 H3 1.280(4) 1_555 1_555 Ca3 H4 2.538(5) 1_555 7_555 Ca3 H4 2.576(3) 1_555 3_555 Ca3 H4 2.576(3) 1_555 3_565 Ca3 H1 3.016(4) 1_555 3_564 Ca3 H1 3.016(4) 1_555 3_554 Ca3 Si1 3.136(10) 1_555 7_555 Ca3 H2 3.166(4) 1_555 3_555 Ca3 H2 3.166(4) 1_555 3_565 Si1 H4 1.512(9) 1_555 1_555 Si1 Si2 2.367(7) 1_555 2_556 Si1 Si2 2.367(7) 1_555 2_546 Si1 H2 2.714(9) 1_555 1_555 Si1 Ca3 3.136(10) 1_555 7_455 Si2 Si1 2.367(7) 1_555 2_556 Si2 Si1 2.367(7) 1_555 2_546 Si2 Si3 2.702(13) 1_555 1_555 Si2 Ca2 3.013(8) 1_555 3_555 Si2 Ca2 3.013(8) 1_555 3_565 Si2 H1 3.018(9) 1_555 1_555 Si2 H4 3.088(6) 1_555 2_546 Si2 H4 3.088(6) 1_555 2_556 Si2 H4 3.130(8) 1_555 1_556 Si3 Si3 2.379(10) 1_555 2_556 Si3 Si3 2.379(10) 1_555 2_546 Si3 Si2 2.702(13) 1_555 1_555 Si3 Ca2 3.198(8) 1_555 3_555 Si3 Ca2 3.198(8) 1_555 3_565 H1 Ca1 1.296(6) 1_555 1_555 H1 H2 2.58713 1_555 3_565 H1 H2 2.58713 1_555 3_555 H1 H3 2.59371 1_555 3_555 H1 H3 2.59371 1_555 3_565 H1 Ca2 2.825(5) 1_555 3_565 H1 Ca2 2.825(5) 1_555 3_555 H1 Ca3 3.016(4) 1_555 3_565 H1 Ca3 3.016(4) 1_555 3_555 H1 Si2 3.018(9) 1_555 1_555 H2 Ca2 1.338(5) 1_555 1_555 H2 H1 2.58713 1_555 3_554 H2 H1 2.58713 1_555 3_564 H2 Si1 2.714(9) 1_555 1_555 H2 Ca1 2.824(6) 1_555 3_554 H2 Ca1 2.824(6) 1_555 3_564 H2 H3 2.89261 1_555 3_564 H2 H3 2.89261 1_555 3_554 H2 H4 3.13958 1_555 1_555 H2 Ca3 3.166(4) 1_555 3_564 H2 Ca3 3.166(4) 1_555 3_554 H3 Ca3 1.280(4) 1_555 1_555 H3 H1 2.59371 1_555 3_564 H3 H1 2.59371 1_555 3_554 H3 H2 2.89261 1_555 3_555 H3 H2 2.89261 1_555 3_565 H3 Ca1 2.941(5) 1_555 3_564 H3 Ca1 2.941(5) 1_555 3_554 H3 Ca2 3.050(5) 1_555 3_555 H3 Ca2 3.050(5) 1_555 3_565 H4 Si1 1.512(9) 1_555 1_555 H4 H4 2.36309 1_555 2_555 H4 H4 2.36309 1_555 2_545 H4 Ca3 2.538(5) 1_555 7_455 H4 Ca3 2.576(3) 1_555 3_554 H4 Ca3 2.576(3) 1_555 3_564 H4 Si2 3.088(6) 1_555 2_546 H4 Si2 3.088(6) 1_555 2_556 H4 Si2 3.130(8) 1_555 1_554 H4 H2 3.13958 1_555 1_555