# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2021 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_z _database_code_depnum_ccdc_archive 'CCDC 2083798' loop_ _audit_author_name _audit_author_address 'Qian-Ming Huang' ;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou China ; _audit_update_record ; 2021-05-14 deposited with the CCDC. 2021-06-02 downloaded from the CCDC. ; _audit_creation_date 2021-05-11 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324) ; _shelx_SHELXL_version_number 2014/7 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'F2 Ga H2 I O4' _chemical_formula_sum 'F2 H2 Ga I O4' _chemical_formula_weight 300.64 _chemical_absolute_configuration ? _chemical_melting_point ? _chemical_oxdiff_formula 'I O F Ga Cs' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 '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' I I -0.4742 1.8119 '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' _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. ; _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_H-M_alt 'P c a 21' _space_group_name_Hall 'P 2c -2ac' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 13.9538(16) _cell_length_b 6.9261(9) _cell_length_c 4.7629(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 460.31(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 1428 _cell_measurement_temperature 294.86(10) _cell_measurement_theta_max 29.5210 _cell_measurement_theta_min 5.1380 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 12.656 _exptl_absorpt_correction_T_max 0.753 _exptl_absorpt_correction_T_min 0.587 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 4.338 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description prism _exptl_crystal_F_000 544 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 7 4 -6 0.1023 -2 -2 7 0.0856 -15 -1 4 0.0789 1 -1 -7 0.0760 3 1 7 0.0733 -1 4 6 0.0760 -19 0 -1 0.0666 -9 6 4 0.0802 -16 -3 -3 0.0731 -3 9 3 0.0802 0 -9 -3 0.0840 -4 9 -1 0.0624 -5 -9 1 0.0672 4 -9 1 0.0762 7 -8 3 0.0824 -18 -3 2 0.0690 20 -1 1 0.0549 -7 4 -6 0.0702 -5 2 -6 0.0696 -5 -1 -6 0.0660 -15 0 -4 0.0686 -19 1 1 0.0686 6 1 6 0.0724 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.154 _exptl_crystal_size_min 0.124 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 7.1888 4.1431 -5.5614 0.6281 -0.7335 -0.2597 -1.8381 -1.5621 6.5988 -0.8530 0.5218 -0.0091 -15.3143 -0.6626 4.1898 -0.6006 0.3659 0.7109 1.4695 -1.4867 -6.6196 0.9725 -0.2327 0.0092 3.3185 1.2917 6.5608 -0.9412 0.2257 -0.2514 -0.9398 4.3896 5.9929 -0.9968 -0.0792 -0.0092 -19.3714 0.2166 -1.1609 0.0878 0.0052 0.9961 -8.5395 6.4997 4.0799 -0.8402 -0.3495 0.4146 -15.8218 -3.4012 -3.2358 0.5246 0.2162 0.8234 -2.7690 8.6585 2.9609 -0.7509 -0.6427 0.1521 -0.3850 -8.6626 -3.1002 0.7599 0.6500 0.0091 -4.0035 9.4181 -1.1197 -0.2232 -0.9348 0.2763 -4.8942 -9.3738 0.8511 0.2293 0.9571 0.1772 4.2457 -9.3908 1.1240 0.2224 0.9313 -0.2884 6.5605 -8.1271 2.9679 -0.0725 0.9031 -0.4233 -17.7054 -3.1791 1.9428 -0.2022 0.4908 0.8475 19.5281 -0.6412 0.6813 -0.0050 0.0077 -1.0000 -7.3777 4.1909 -5.5161 0.5723 -0.6679 0.4758 -5.2191 1.6589 -6.3733 0.7951 -0.4857 0.3631 -5.4773 -1.1871 -6.3995 0.9079 -0.2166 0.3589 -15.0809 -0.3847 -4.3051 0.5575 -0.1319 0.8197 -19.3411 0.9293 1.0472 -0.2432 0.0599 0.9681 6.1841 1.1458 6.3276 -0.8941 0.2132 -0.3938 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0406 _diffrn_reflns_av_unetI/netI 0.0488 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.926 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 2826 _diffrn_reflns_point_group_measured_fraction_full 0.933 _diffrn_reflns_point_group_measured_fraction_max 0.812 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.990 _diffrn_reflns_theta_min 2.920 _diffrn_ambient_environment air _diffrn_ambient_temperature 294.86(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3468 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.926 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -15.00 82.00 1.00 1.00 -- 11.45 57.00-150.00 97 2 \w -82.00 15.00 1.00 1.00 -- -11.99 -57.00-150.00 97 3 \w 4.00 29.00 1.00 1.00 -- 11.45-123.00 117.00 25 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0032738000 _diffrn_orient_matrix_UB_12 -0.0386570000 _diffrn_orient_matrix_UB_13 -0.1375039000 _diffrn_orient_matrix_UB_21 -0.0046472000 _diffrn_orient_matrix_UB_22 -0.0946470000 _diffrn_orient_matrix_UB_23 0.0553820000 _diffrn_orient_matrix_UB_31 -0.0505146000 _diffrn_orient_matrix_UB_32 0.0061972000 _diffrn_orient_matrix_UB_33 -0.0139906000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _reflns_Friedel_coverage 0.574 _reflns_Friedel_fraction_full 0.844 _reflns_Friedel_fraction_max 0.669 _reflns_number_gt 1045 _reflns_number_total 1091 _reflns_odcompleteness_completeness 99.84 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 27.04 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 1.180 _refine_diff_density_min -1.138 _refine_diff_density_rms 0.213 _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower. ; _refine_ls_abs_structure_Flack 0.00(5) _refine_ls_extinction_coef 0.0046(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 85 _refine_ls_number_reflns 1091 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0388 _refine_ls_R_factor_gt 0.0369 _refine_ls_restrained_S_all 1.057 _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^)+(0.0445P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0804 _refine_ls_wR_factor_ref 0.0814 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.5 times of: All O(H,H) groups 2. Others Sof(I1B)=1-FVAR(1) Sof(I1A)=FVAR(1) 3.a Rotating group: O4(H4A,H4B) ; _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 Ga1 Ga 0.42868(7) 0.63483(14) 0.4711(3) 0.0091(3) Uani 1 1 d . . . . . F2 F 0.5268(4) 0.5761(8) 0.2026(13) 0.0137(13) Uani 1 1 d . . . . . F1 F 0.6185(4) 1.1762(8) 0.730(2) 0.0165(18) Uani 1 1 d . . . . . O4 O 0.3262(5) 0.6861(9) 0.742(2) 0.0150(16) Uani 1 1 d . . . . . H4A H 0.3494 0.7433 0.8865 0.022 Uiso 1 1 d GR . . . . H4B H 0.3003 0.5797 0.7935 0.022 Uiso 1 1 d GR . . . . O1 O 0.6889(5) 0.8465(10) 0.4314(17) 0.0155(16) Uani 1 1 d . . . . . O3 O 0.6561(4) 0.5500(9) 0.7945(19) 0.0111(15) Uani 1 1 d . . . . . O2 O 0.5080(5) 0.8152(10) 0.6601(17) 0.0138(16) Uani 1 1 d . . . . . I1A I 0.63430(13) 0.8138(9) 0.7654(3) 0.0091(6) Uani 0.86(2) 1 d . . P A 1 I1B I 0.6259(7) 0.891(5) 0.758(3) 0.009(3) Uani 0.14(2) 1 d . . P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.0086(5) 0.0087(5) 0.0099(5) -0.0001(5) -0.0007(5) 0.0007(4) F2 0.014(3) 0.010(3) 0.017(3) -0.007(2) 0.004(2) 0.000(2) F1 0.016(3) 0.016(3) 0.018(5) -0.004(3) 0.003(3) 0.001(2) O4 0.013(3) 0.017(4) 0.015(4) 0.004(3) 0.004(4) -0.005(3) O1 0.014(3) 0.019(4) 0.013(4) -0.001(3) 0.007(3) -0.003(3) O3 0.010(3) 0.004(3) 0.020(4) 0.003(4) 0.003(4) -0.001(2) O2 0.008(3) 0.013(4) 0.020(4) -0.005(3) 0.000(3) -0.003(2) I1A 0.0078(4) 0.0085(15) 0.0111(4) -0.0008(8) 0.0005(4) -0.0002(5) I1B 0.008(2) 0.009(9) 0.010(2) -0.005(4) 0.000(2) 0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Ga1 F2 1.917(6) . ? Ga1 F2 1.933(6) 2_665 ? Ga1 F1 1.860(8) 2_674 ? Ga1 O4 1.958(8) . ? Ga1 O3 1.936(7) 2_664 ? Ga1 O2 1.896(7) . ? F2 Ga1 1.933(6) 2_664 ? F1 Ga1 1.860(8) 2_675 ? F1 I1B 1.98(4) . ? O4 H4A 0.8574 . ? O4 H4B 0.8570 . ? O1 I1A 1.778(8) . ? O1 I1B 1.815(15) . ? O3 Ga1 1.936(7) 2_665 ? O3 I1A 1.858(9) . ? O3 I1B 2.41(4) . ? O2 I1A 1.832(7) . ? O2 I1B 1.790(10) . ? 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 F2 Ga1 F2 89.46(12) . 2_665 ? F2 Ga1 O4 178.0(3) . . ? F2 Ga1 O4 89.8(3) 2_665 . ? F2 Ga1 O3 86.8(3) 2_665 2_664 ? F2 Ga1 O3 90.4(3) . 2_664 ? F1 Ga1 F2 89.5(3) 2_674 . ? F1 Ga1 F2 175.6(3) 2_674 2_665 ? F1 Ga1 O4 91.1(4) 2_674 . ? F1 Ga1 O3 88.9(3) 2_674 2_664 ? F1 Ga1 O2 92.0(3) 2_674 . ? O3 Ga1 O4 87.7(3) 2_664 . ? O2 Ga1 F2 92.3(3) . 2_665 ? O2 Ga1 F2 92.3(3) . . ? O2 Ga1 O4 89.7(3) . . ? O2 Ga1 O3 177.2(4) . 2_664 ? Ga1 F2 Ga1 140.4(3) . 2_664 ? Ga1 F1 I1B 132.7(7) 2_675 . ? Ga1 O4 H4A 109.8 . . ? Ga1 O4 H4B 109.9 . . ? H4A O4 H4B 109.0 . . ? Ga1 O3 I1B 125.0(4) 2_665 . ? I1A O3 Ga1 125.6(4) . 2_665 ? I1A O2 Ga1 133.5(4) . . ? I1B O2 Ga1 148.7(10) . . ? O1 I1A O3 97.0(4) . . ? O1 I1A O2 99.6(4) . . ? O2 I1A O3 100.6(3) . . ? F1 I1B O3 172.9(4) . . ? O1 I1B F1 98.0(13) . . ? O1 I1B O3 79.0(12) . . ? O2 I1B F1 103.2(14) . . ? O2 I1B O1 99.8(7) . . ? O2 I1B O3 83.7(12) . . ? _shelx_res_file ; z.res created by SHELXL-2014/7 TITL z_a.res in Pca2(1) REM Old TITL REM SHELXT solution in Pca2(1) REM R1 0.091, Rweak 0.019, Alpha 0.010, Orientation as input REM Flack x = 0.022 ( 0.057 ) from Parsons' quotients REM Formula found by SHELXT: O F5 Ga I CELL 0.71073 13.9538 6.9261 4.7629 90 90 90 ZERR 4 0.0016 0.0009 0.0006 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,-Y,+Z SYMM 0.5-X,+Y,0.5+Z SFAC F Ga H I O UNIT 8 4 8 4 16 L.S. 40 PLAN 2 BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.044500 EXTI 0.004632 FVAR 0.45012 0.85780 GA1 2 0.428676 0.634831 0.471131 11.00000 0.00859 0.00868 = 0.00993 -0.00014 -0.00073 0.00074 F2 1 0.526817 0.576061 0.202605 11.00000 0.01414 0.01012 = 0.01693 -0.00746 0.00395 -0.00032 F1 1 0.618512 1.176241 0.730474 11.00000 0.01607 0.01563 = 0.01783 -0.00371 0.00287 0.00071 O4 5 0.326234 0.686113 0.741871 11.00000 0.01281 0.01720 = 0.01486 0.00420 0.00396 -0.00468 AFIX 7 H4A 3 0.349355 0.743267 0.886485 11.00000 -1.50000 H4B 3 0.300332 0.579693 0.793525 11.00000 -1.50000 AFIX 0 O1 5 0.688939 0.846487 0.431437 11.00000 0.01408 0.01929 = 0.01316 -0.00087 0.00673 -0.00253 O3 5 0.656145 0.549985 0.794482 11.00000 0.00985 0.00391 = 0.01964 0.00325 0.00327 -0.00069 O2 5 0.508030 0.815185 0.660111 11.00000 0.00783 0.01299 = 0.02048 -0.00460 0.00041 -0.00287 PART 1 I1A 4 0.634299 0.813811 0.765420 21.00000 0.00776 0.00846 = 0.01114 -0.00077 0.00049 -0.00025 PART 0 PART 2 I1B 4 0.625947 0.891377 0.758304 -21.00000 0.00792 0.00911 = 0.01004 -0.00508 0.00030 0.00144 HKLF 4 REM z_a.res in Pca2(1) REM R1 = 0.0369 for 1045 Fo > 4sig(Fo) and 0.0388 for all 1091 data REM 85 parameters refined using 1 restraints END WGHT 0.0445 0.0000 REM Highest difference peak 1.180, deepest hole -1.138, 1-sigma level 0.213 Q1 1 0.6363 0.6668 0.7639 11.00000 0.05 1.18 Q2 1 0.7075 0.8860 0.7687 11.00000 0.05 1.05 ; _shelx_res_checksum 57839 _shelx_hkl_file ; 0 0 -6 1385.90 82.03 0 0 -5 7.36 6.22 0 0 -4 5372.80 179.54 0 0 -3 9.23 4.83 0 0 -2 4780.13 143.86 0 0 -1 17.04 3.57 0 0 1 2.98 1.56 0 0 2 4603.90 138.53 0 0 3 12.85 5.01 0 -1 -6 308.45 37.30 0 1 -6 327.18 35.79 0 1 -5 5.49 4.61 0 -1 -5 3.33 4.24 0 -1 -4 235.37 25.68 0 1 -4 232.00 23.85 0 1 -3 9.54 6.26 0 -1 -3 1.74 1.60 0 -1 -2 1526.06 61.58 0 1 -2 1653.11 58.52 0 -1 -1 2.47 3.00 0 -1 0 80.63 6.41 0 1 0 66.20 5.80 0 1 1 4.96 3.34 0 1 1 1.84 2.31 0 1 2 1721.42 64.91 0 1 2 1562.06 62.05 0 1 3 13.05 5.54 0 1 3 6.30 4.31 0 1 4 272.88 26.43 0 -2 -6 290.79 38.31 0 -2 -5 7.88 7.52 0 2 -5 36.27 11.59 0 -2 -4 670.70 48.71 0 -2 -4 696.24 34.10 0 2 -4 772.65 45.29 0 -2 -3 7.15 5.55 0 2 -3 2.34 3.20 0 -2 -2 1052.33 51.94 0 -2 -1 9.87 5.04 0 -2 -1 7.63 3.46 0 2 0 3441.92 108.90 0 -2 0 3782.47 111.06 0 2 0 3610.96 110.83 0 2 1 6.95 4.26 0 2 1 8.40 3.33 0 2 2 1148.42 53.69 0 2 2 1225.66 54.70 0 2 3 7.76 5.35 0 2 3 6.13 4.89 0 -3 -6 611.75 58.92 0 -3 -5 2.92 4.95 0 3 -5 -3.24 4.39 0 -3 -4 789.62 57.34 0 3 -4 855.56 49.25 0 -3 -3 14.59 9.42 0 -3 -2 6525.59 200.16 0 -3 -2 6375.39 207.08 0 -3 -1 4.70 3.83 0 -3 -1 1.93 5.35 0 3 0 2804.65 97.03 0 -3 0 2934.97 99.58 0 3 0 2946.87 99.83 0 3 1 18.47 5.91 0 -3 1 3.33 3.47 0 3 2 7386.03 232.25 0 3 2 7687.57 231.14 0 3 3 -1.48 3.28 0 -3 4 919.76 42.59 0 -4 -6 168.77 33.04 0 4 -5 5.70 4.83 0 -4 -5 7.10 8.39 0 4 -4 883.92 51.43 0 -4 -4 827.83 63.26 0 -4 -3 2.33 5.36 0 -4 -3 21.90 8.77 0 -4 -2 595.17 39.26 0 -4 -2 560.95 43.55 0 -4 -1 1.16 3.31 0 -4 0 3071.97 81.40 0 4 0 3045.42 76.14 0 4 1 -0.73 2.54 0 4 1 -10.50 5.40 0 4 2 639.33 43.61 0 4 2 705.96 44.89 0 -5 -5 -4.39 7.65 0 -5 -4 714.61 62.35 0 -5 -3 14.13 7.65 0 -5 -3 1.27 8.41 0 -5 -2 593.78 48.17 0 -5 -2 555.88 41.67 0 -5 -1 18.43 7.95 0 5 -1 5.36 3.96 0 5 0 3625.86 128.90 0 -5 0 3398.56 131.72 0 5 0 3711.76 134.68 0 5 1 10.63 6.20 0 5 1 6.63 6.83 0 -5 1 4.30 4.36 0 -5 2 516.43 43.45 0 -5 3 3.23 5.25 0 -5 4 665.08 58.26 0 -6 -4 505.89 55.50 0 -6 -3 1.40 6.72 0 -6 -2 297.44 32.89 0 -6 -1 17.81 7.12 0 6 0 1882.01 84.67 0 -6 0 1736.00 87.25 0 -6 1 19.46 8.65 0 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0 0 334.23 28.58 12 0 1 2188.54 84.93 12 0 1 2217.73 96.30 12 0 2 2429.08 78.22 -12 0 2 2292.74 93.92 12 -1 -4 463.00 54.48 12 1 -4 396.57 48.26 12 -1 -3 263.10 26.82 12 -1 -3 285.13 38.69 12 1 -3 239.12 34.17 12 -1 -2 147.57 25.64 12 1 -2 160.36 25.60 12 -1 -2 192.18 21.42 12 -1 -1 101.07 16.20 12 1 -1 114.59 19.52 12 -1 -1 95.19 18.08 12 1 -1 113.02 11.08 12 -1 0 1026.56 57.14 12 1 0 1055.60 50.00 12 -1 0 999.18 59.17 12 1 0 996.40 56.74 12 1 1 104.49 16.09 12 -1 1 86.59 17.35 12 1 1 74.30 12.77 12 -1 1 99.40 13.10 12 1 2 135.21 15.04 12 -1 2 144.26 24.21 -12 1 2 144.01 20.46 12 -2 -4 217.11 38.29 12 2 -4 235.52 36.64 12 -2 -3 103.47 24.70 12 -2 -3 129.82 20.14 12 2 -3 110.12 23.16 12 -2 -2 362.86 41.36 12 2 -2 370.14 38.37 12 -2 -2 358.48 32.90 12 2 -1 190.15 25.54 12 -2 -1 178.81 25.50 12 -2 -1 182.81 24.61 12 -2 0 256.58 26.69 12 2 0 295.27 19.36 12 -2 0 304.24 33.21 12 -2 1 211.67 29.61 12 -2 1 209.38 18.77 12 2 2 436.56 34.02 12 -2 2 452.42 46.78 12 -3 -4 1001.64 85.72 12 -3 -4 822.28 62.57 12 3 -4 855.45 72.08 12 -3 -3 718.04 54.55 12 -3 -3 810.77 70.68 12 3 -3 782.66 63.35 12 -3 -2 376.10 43.19 12 -3 -2 384.21 37.29 12 3 -2 415.16 42.14 12 -3 -1 314.08 34.86 12 -3 -1 331.95 36.75 12 -3 0 2001.73 103.54 12 -3 0 2081.74 90.53 -12 3 0 1924.60 83.22 12 3 1 484.34 31.47 12 -3 1 455.13 48.13 12 -3 1 463.59 31.09 12 -3 2 501.72 52.67 12 -3 3 910.19 78.14 12 -3 4 1252.82 101.19 12 -4 -4 43.97 15.37 12 -4 -3 207.78 31.23 12 -4 -3 265.93 41.02 12 4 -3 261.25 36.13 12 -4 -2 327.95 37.36 12 -4 -2 347.64 42.86 12 -4 -1 329.54 40.31 12 -4 -1 367.48 39.32 12 -4 0 28.36 12.65 -12 4 0 16.81 7.37 12 -4 0 21.95 8.31 12 -4 1 364.47 29.04 12 -4 1 381.15 46.84 12 -4 2 499.78 56.91 12 -4 3 301.79 46.53 12 -5 -3 85.63 22.51 12 -5 -3 64.77 23.11 12 -5 -2 550.69 56.97 12 -5 -2 467.85 49.19 12 -5 -1 312.59 38.58 12 -5 -1 356.99 44.35 12 -5 0 178.14 32.54 12 -5 0 247.70 29.87 12 -5 1 490.29 57.02 12 -5 2 638.84 70.52 12 -5 3 135.79 35.07 12 -6 -2 247.47 40.16 12 -6 -2 178.76 33.35 12 -6 -1 187.27 31.08 12 -6 -1 163.70 32.68 12 -6 0 80.06 18.61 12 -6 0 81.33 23.55 12 -6 1 260.40 43.89 12 -7 -1 141.14 29.52 13 0 -4 5.85 6.94 13 0 -3 1.77 10.73 13 0 -2 13.33 5.71 13 0 -2 4.24 6.29 13 0 -1 4.20 7.12 13 0 -1 -1.15 3.48 13 0 0 0.04 4.39 13 0 0 8.98 5.80 13 0 1 0.45 3.86 13 0 1 2.17 5.11 13 0 2 6.87 3.40 13 -1 -4 904.08 80.89 13 1 -4 874.46 76.15 13 1 -3 115.01 24.70 13 -1 -3 100.77 24.18 13 -1 -3 108.99 17.05 13 -1 -2 1603.52 94.81 13 1 -2 1579.05 91.19 13 -1 -2 1792.65 78.20 13 -1 -1 201.85 27.22 13 1 -1 208.26 27.80 13 -1 -1 209.26 24.13 13 1 -1 237.25 17.25 13 -1 0 784.20 50.46 13 1 0 844.57 43.94 13 -1 0 725.07 51.04 13 1 0 727.98 49.66 13 -1 1 326.86 25.68 13 1 1 307.25 29.38 13 -1 1 307.64 34.26 13 1 1 281.60 26.31 13 -1 2 1872.36 100.80 -13 1 2 1634.57 83.69 13 1 2 1905.12 72.98 13 -2 -4 663.99 69.56 13 2 -4 660.97 64.91 13 -2 -3 515.47 42.97 13 -2 -3 601.33 60.16 13 2 -3 588.41 55.37 13 -2 -2 438.14 46.56 13 2 -2 357.73 39.97 13 -2 -2 419.76 36.48 13 -2 -1 451.73 42.77 13 -2 -1 440.23 39.66 13 2 -1 419.88 40.06 13 -2 0 1637.57 80.30 13 2 0 1765.62 63.01 13 -2 0 1546.64 86.70 13 2 1 496.34 35.12 13 -2 1 481.73 47.29 13 -2 1 506.03 31.77 13 -2 2 478.21 50.06 13 -2 3 652.82 64.05 13 -3 -4 73.60 19.12 13 3 -3 80.55 20.77 13 -3 -3 84.76 18.87 13 -3 -3 66.80 20.69 13 -3 -2 46.32 13.67 13 3 -2 58.59 16.63 13 -3 -2 39.06 14.83 13 -3 -1 83.12 19.61 13 -3 -1 115.92 21.51 13 -3 0 333.26 38.98 13 -3 0 381.75 34.25 13 -3 1 109.65 24.00 13 -3 1 118.65 15.37 13 -3 2 65.11 20.17 13 -3 3 108.30 27.44 13 -4 -4 392.36 45.26 13 4 -3 31.97 14.36 13 -4 -3 43.11 13.66 13 -4 -3 26.59 14.22 13 -4 -2 452.57 45.48 13 -4 -2 425.08 49.13 13 -4 -1 111.24 23.75 13 -4 -1 137.68 24.53 13 -4 0 641.84 59.69 13 -4 0 707.05 50.62 13 -4 1 143.16 29.74 13 -4 1 138.61 17.63 13 -4 2 528.07 60.52 13 -4 3 25.65 15.26 13 -5 -3 31.45 13.15 13 -5 -2 430.52 52.56 13 -5 -2 476.88 50.35 13 -5 -1 200.25 33.57 13 -5 -1 228.54 33.50 13 -5 0 51.34 14.55 13 -5 0 45.80 18.09 13 -5 1 221.69 38.78 13 -5 2 554.31 65.86 13 -6 -2 336.42 48.29 13 -6 -1 227.74 35.51 13 -6 -1 289.89 43.35 13 -6 0 61.17 17.05 13 -6 0 108.45 29.82 13 -6 1 243.68 43.90 13 -7 -1 112.05 26.85 14 0 -3 977.64 77.63 14 0 -2 146.89 17.32 14 0 -2 130.31 24.90 14 0 -1 915.36 64.52 14 0 -1 1146.33 54.81 14 0 0 2001.08 93.40 14 0 0 2019.14 89.20 14 0 1 1102.72 56.54 14 0 1 1017.64 63.48 14 0 2 117.12 22.23 14 -1 -3 208.65 25.07 14 -1 -3 151.36 31.01 14 1 -3 237.98 36.47 14 -1 -2 510.06 51.81 14 1 -2 560.47 52.09 14 -1 -2 662.07 43.43 14 -1 -1 152.39 24.89 14 1 -1 170.79 26.06 14 -1 -1 198.46 23.88 14 1 -1 217.65 16.98 14 1 0 27.19 9.78 14 1 0 16.04 5.81 14 -1 0 13.96 7.65 14 -1 0 20.44 9.09 14 -1 1 210.77 21.46 14 1 1 260.24 27.28 14 -1 1 212.47 29.49 14 1 1 184.29 22.17 14 -1 2 666.51 57.41 14 1 2 647.89 38.17 14 -2 -3 270.63 31.24 14 -2 -3 288.12 42.33 14 2 -3 299.17 40.39 14 2 -2 161.89 27.89 14 -2 -2 162.72 29.34 14 -2 -2 136.29 21.08 14 -2 -1 296.33 35.38 14 -2 -1 300.99 32.67 14 2 -1 205.66 28.93 14 -2 0 368.09 34.54 14 -2 0 406.31 40.64 14 2 0 379.15 23.45 14 2 0 327.31 34.24 14 2 1 360.00 29.82 14 -2 1 277.97 36.74 14 -2 1 303.32 24.94 14 -2 2 151.68 29.13 14 -2 3 325.76 46.90 14 -3 -4 265.15 34.98 14 -3 -3 465.26 45.18 14 -3 -3 569.33 61.83 14 3 -3 497.72 53.15 14 -3 -2 1352.54 90.71 14 3 -2 1376.64 86.43 14 -3 -2 1301.90 77.49 14 -3 -1 462.26 45.36 14 3 -1 380.56 41.07 14 -3 -1 461.14 45.12 14 -3 0 58.85 17.36 14 -3 0 36.77 10.73 14 -3 1 463.76 51.49 14 -3 1 444.51 31.43 14 -3 2 1624.49 106.39 14 -3 3 657.68 69.61 14 -4 -3 42.35 16.34 14 -4 -3 47.61 21.42 14 4 -2 255.21 36.17 14 -4 -2 252.30 38.60 14 -4 -2 286.27 36.57 14 -4 -1 17.49 11.63 14 -4 -1 42.76 14.14 14 -4 0 297.83 41.11 14 -4 0 365.45 35.97 14 -4 1 88.21 23.97 14 -4 2 357.95 52.02 14 -5 -2 143.37 27.64 14 -5 -2 128.87 30.32 14 -5 -1 184.61 33.29 14 -5 -1 161.42 29.23 14 -5 0 810.64 58.23 14 -5 0 780.22 73.18 14 -5 1 233.04 40.07 14 -6 -1 178.23 31.74 15 0 -3 -25.41 13.83 15 0 -2 0.51 6.30 15 0 -1 6.11 3.51 15 0 -1 -1.70 7.36 15 0 0 9.04 5.77 15 0 0 10.10 6.08 15 0 1 2.18 6.84 15 0 1 -4.23 5.52 15 0 2 -0.06 5.91 15 -1 -3 1412.89 100.07 15 1 -3 1430.16 97.30 15 1 -2 192.24 31.40 15 -1 -2 178.79 31.08 15 -1 -2 219.44 24.69 15 -1 -1 963.29 68.23 15 1 -1 866.22 64.02 15 -1 -1 1055.32 60.22 15 -1 0 5.45 7.08 15 1 0 1.84 3.42 15 -1 0 10.32 6.95 15 1 0 5.14 5.72 15 -1 1 1197.18 59.31 15 1 1 1280.89 68.06 15 -1 1 1138.63 75.99 15 1 1 1097.10 62.64 15 1 2 173.07 27.05 15 -1 2 180.20 30.41 15 -1 3 1315.54 95.70 15 -2 -3 225.48 28.88 15 -2 -3 227.65 38.53 15 2 -3 223.34 36.85 15 -2 -2 37.34 13.98 15 -2 -2 67.94 14.45 15 2 -2 76.55 20.70 15 -2 -1 1393.45 84.46 15 2 -1 1196.53 78.46 15 -2 -1 1387.69 77.98 15 2 0 32.14 11.14 15 -2 0 26.15 11.17 15 -2 0 24.67 8.82 15 2 1 1366.63 66.88 15 -2 1 1353.92 88.49 15 2 1 1318.71 72.47 15 -2 2 102.97 25.05 15 -2 3 364.04 49.44 15 -3 -3 29.35 12.36 15 -3 -3 5.85 13.34 15 -3 -2 12.12 7.88 15 3 -2 8.07 9.06 15 -3 -2 -5.84 10.08 15 -3 -1 179.97 27.97 15 -3 -1 150.18 26.35 15 3 -1 177.57 28.52 15 -3 0 63.81 18.79 15 -3 0 35.82 11.11 15 -3 1 183.28 32.69 15 -3 2 -10.73 11.71 15 -3 3 26.33 17.78 15 -4 -3 442.90 48.27 15 -4 -2 41.68 14.99 15 -4 -2 37.96 16.32 15 4 -2 74.78 21.21 15 -4 -1 910.10 72.55 15 -4 -1 1021.59 73.16 15 -4 0 115.37 24.97 15 -4 0 96.84 19.21 15 -4 1 999.88 83.27 15 -4 2 63.32 23.31 15 -5 -2 73.06 22.42 15 -5 -1 219.71 36.58 15 -5 -1 167.85 29.33 15 -5 0 39.53 15.86 15 -5 1 234.59 41.83 16 0 -3 247.71 41.22 16 0 -2 130.05 27.49 16 0 -1 1008.56 71.16 16 0 0 1599.80 84.72 16 0 0 1515.61 77.05 16 0 1 1157.86 62.41 16 0 1 1120.13 72.06 16 0 2 163.92 28.20 16 0 3 277.45 41.30 16 -1 -3 201.20 38.36 16 -1 -2 420.93 49.59 16 1 -2 405.07 48.06 16 1 -1 141.80 25.07 16 -1 -1 150.68 26.89 16 -1 -1 145.79 21.58 16 -1 0 118.42 20.96 16 -1 0 123.21 21.34 16 1 0 120.44 21.60 16 -1 1 158.78 28.05 16 1 1 188.80 23.78 16 1 1 166.65 23.77 16 1 2 494.83 47.15 16 -1 2 430.99 49.58 16 -1 3 166.70 32.94 16 -2 -2 185.08 33.11 16 2 -2 198.80 32.94 16 -2 -2 210.19 27.67 16 -2 -1 384.39 42.88 16 2 -1 354.99 41.12 16 -2 -1 342.77 37.17 16 -2 0 480.38 41.60 16 -2 0 399.66 42.75 16 2 0 336.11 37.99 16 -2 1 436.08 48.73 16 2 1 365.30 35.75 16 -2 2 217.91 37.27 16 -2 3 245.49 43.22 16 -3 -3 529.99 49.27 16 -3 -2 500.71 56.57 16 3 -2 602.77 58.72 16 -3 -2 503.55 47.27 16 -3 -1 391.43 43.73 16 -3 -1 394.13 43.65 16 3 -1 355.85 41.90 16 -3 0 169.38 30.32 16 3 0 142.01 25.23 16 -3 0 178.17 24.98 16 -3 1 467.04 53.92 16 -3 2 678.52 71.17 16 -4 -2 61.17 17.49 16 -4 -2 59.11 20.23 16 4 -1 177.43 30.42 16 -4 -1 145.08 28.80 16 -4 -1 192.10 31.57 16 -4 0 284.21 41.68 16 -4 1 140.94 30.84 16 -5 -1 321.01 43.19 17 0 -2 7.26 9.70 17 0 -1 14.45 9.05 17 0 0 2.98 6.60 17 0 1 -3.33 8.23 17 0 2 13.89 10.55 17 0 3 -1.30 9.20 17 -1 -2 1289.31 94.01 17 1 -2 1375.17 94.63 17 1 -1 15.07 9.03 17 -1 -1 30.40 13.88 17 -1 0 439.65 41.86 17 1 0 399.95 41.36 17 -1 0 346.56 37.93 17 -1 1 34.88 13.90 17 -1 2 1486.42 99.19 17 1 3 1.97 8.17 17 -1 3 18.97 13.66 17 -2 -2 202.23 35.60 17 2 -2 123.81 27.42 17 -2 -1 57.00 16.86 17 -2 -1 26.85 11.28 17 2 -1 34.97 13.37 17 2 0 1790.47 98.88 17 -2 0 1861.16 103.38 17 -2 1 35.30 14.47 17 -2 2 167.45 34.20 17 -3 -2 28.20 11.62 17 -3 -2 15.41 11.64 17 -3 -1 23.98 11.47 17 3 -1 20.49 11.69 17 -3 -1 23.59 10.69 17 -3 0 258.99 38.19 17 3 0 241.25 33.59 17 3 1 12.09 7.94 17 -3 1 22.26 13.26 17 -3 2 24.27 15.22 17 -4 -1 60.17 19.89 17 4 0 676.18 61.11 17 -4 0 781.37 71.90 18 0 -2 248.74 39.82 18 0 -1 597.61 57.39 18 0 0 763.94 58.76 18 -1 -2 112.17 28.36 18 -1 -1 188.00 31.93 18 1 -1 199.95 33.52 18 1 0 42.89 14.55 18 -1 1 248.70 35.81 18 -1 2 91.69 25.23 18 -2 -2 156.05 33.82 18 -2 -1 135.56 26.67 18 2 -1 123.91 26.22 18 -2 0 180.74 30.26 18 2 0 160.98 27.15 18 -2 1 93.17 24.22 18 -2 2 180.02 37.00 18 3 -1 309.49 43.29 18 -3 -1 296.39 38.75 18 -3 0 351.71 45.40 18 3 0 285.96 38.62 18 -3 1 418.54 53.26 19 0 -1 -2.44 9.79 19 -1 -1 462.80 51.26 19 1 -1 390.27 47.43 0 0 0 0.00 0.00 TITL Z in Pca2(1) REM Pca2(1) (#29, found as P2(1)ca in -cba setting) CELL 0.71073 13.953839 6.926096 4.762865 90.0000 90.0000 90.0000 ZERR 4.00 0.001608 0.000915 0.000594 0.0000 0.0000 0.0000 LATT -1 SYMM -x,-y, z+1/2 SYMM x+1/2,-y, z SYMM -x+1/2, y, z+1/2 SFAC O F Ga I Cs UNIT 4.00 4.00 4.00 4.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 5214 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.754 _oxdiff_exptl_absorpt_empirical_full_min 0.736