Molecular Bixbyite-Like In12-Oxo Clusters with Tunable Functionalization Sites for Lithography Patterning Applications
Yi, Xiaofeng; Wang, Di; Li, Fan; Zhang, Jian; Zhang, Lei; Chemical Science  (2021) –; doi:10.1039/D1SC04491E

data_1564706
_publ_section_title
;
 Molecular Bixbyite-Like In12-Oxo Clusters with Tunable Functionalization
 Sites for Lithography Patterning Applications
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04491E
_journal_year                    2021
_chemical_formula_moiety         'C36 H84 Br4 In12 N8 O26, 2(Br)'
_chemical_formula_sum            'C36 H84 Br6 In12 N8 O26'
_chemical_formula_weight         2902.41
_chemical_name_systematic        InOC-2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-02-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-19 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                101.1820(10)
_cell_angle_beta                 102.181(2)
_cell_angle_gamma                96.092(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5427(3)
_cell_length_b                   26.8196(3)
_cell_length_c                   26.8568(5)
_cell_measurement_reflns_used    41924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.5680
_cell_measurement_theta_min      2.3490
_cell_volume                     7878.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_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     56.00  87.00   0.50    0.41    --   72.31  57.00   0.00   62
  2  \w    114.00 140.00   0.50    0.41    --   72.31  57.00   0.00   52
  3  \w     92.00 117.00   0.50    0.41    --   72.31 111.00-160.00   50
  4  \w     61.00 146.00   0.50    0.41    --   72.31  38.00-150.00  170
  5  \w     19.00  97.00   0.50    0.41    --   72.31 -99.00 -60.00  156
  6  \w     21.00 106.00   0.50    0.41    --   72.31-125.00 -60.00  170
  7  \w     18.00  93.00   0.50    0.41    --   72.31-111.00 105.00  150
  8  \w     71.00  96.00   0.50    0.41    --   72.31 -77.00 -60.00   50
  9  \w     17.00  50.00   0.50    0.41    --   72.31 -77.00 -60.00   66
 10  \w      0.00  70.00   0.50    0.41    --   72.31 -38.00 -60.00  140
 11  \w    -16.00  70.00   0.50    0.10    --   -1.25  57.00  60.00  172
 12  \w    -19.00  24.00   0.50    0.10    --   -1.25  77.00 150.00   86
 13  \w     45.00  70.00   0.50    0.10    --   -1.25  77.00 150.00   50
 14  \w     47.00  72.00   0.50    0.10    --   -1.25  57.00-120.00   50
 15  \w    -65.00 -11.00   0.50    0.41    --  -74.81  38.00-180.00  108
 16  \w    -88.00 -24.00   0.50    0.41    --  -74.81  57.00-150.00  128
 17  \w   -108.00 -22.00   0.50    0.41    --  -74.81 111.00-160.00  172
 18  \w   -109.00 -29.00   0.50    0.41    --  -74.81 125.00   0.00  160
 19  \w    -32.00  12.00   0.50    0.10    --   -1.25 -38.00 -90.00   88
 20  \w    -71.00 -37.00   0.50    0.10    --   -1.25 -38.00 -90.00   68
 21  \w   -147.00 -89.00   0.50    0.41    --  -74.81 -38.00  90.00  116
 22  \w   -147.00 -61.00   0.50    0.41    --  -74.81 -38.00 -30.00  172
 23  \w   -128.00 -89.00   0.50    0.41    --  -74.81 -99.00 -30.00   78
 24  \w   -132.00 -89.00   0.50    0.41    --  -74.81 -99.00-120.00   86
 25  \w   -145.00-119.00   0.50    0.41    --  -74.81-125.00   0.00   52
 26  \w   -111.00 -86.00   0.50    0.41    --  -74.81-111.00 105.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0423494000
_diffrn_orient_matrix_UB_12      -0.0447557000
_diffrn_orient_matrix_UB_13      -0.0077481000
_diffrn_orient_matrix_UB_21      0.1073238000
_diffrn_orient_matrix_UB_22      0.0232108000
_diffrn_orient_matrix_UB_23      0.0300744000
_diffrn_orient_matrix_UB_31      -0.0334222000
_diffrn_orient_matrix_UB_32      -0.0105653000
_diffrn_orient_matrix_UB_33      0.0421166000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.888
_diffrn_reflns_theta_min         1.857
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    21.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.447
_exptl_crystal_description       block
_exptl_crystal_F_000             5448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.394
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1602
_refine_ls_number_reflns         34943
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0754
_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^)+(0.0651P)^2^+144.2115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23179
_reflns_number_total             34943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04491e2.cif
_cod_data_source_block           InOC-2
_cod_database_code               1564706
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'In Br C O N H'
_diffrn_oxdiff_digest_frames
;
01a2a2936691494b317c626d76b9d6cfdb02702c717
;
_diffrn_oxdiff_digest_hkl
;
01e650ab5935efdab8327611f2fc3b71338509
;
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Others
 Fixed Sof: Br12(0.4) Br13(0.6)
 Fixed Uiso: H1(0.068) H2(0.068) H3(0.09) H4(0.081) H5(0.078) H6(0.085)
 H7(0.089) H8(0.096) H1A(0.179) H1B(0.179) H1C(0.179) H2A(0.076) H2B(0.076)
 H3A(0.084) H3B(0.084) H4A(0.087) H4B(0.087) H5A(0.077) H5B(0.077) H6A(0.083)
 H6B(0.083) H7A(0.096) H7B(0.096) H8A(0.082) H8B(0.082) H9A(0.078) H9B(0.078)
 H10A(0.114) H10B(0.114) H11A(0.113) H11B(0.113) H12A(0.118) H12B(0.118)
 H13A(0.077) H13B(0.077) H14A(0.145) H14B(0.145) H15A(0.093) H15B(0.093)
 H16A(0.114) H16B(0.114) H17A(0.115) H17B(0.115) H18A(0.122) H18B(0.122)
 H19A(0.125) H19B(0.125) H20A(0.107) H20B(0.107) H21A(0.141) H21B(0.141)
 H22A(0.13) H22B(0.13) H23A(0.156) H23B(0.156) H23C(0.156) H24A(0.073)
 H24B(0.073) H25A(0.084) H25B(0.084) H26A(0.084) H26B(0.084) H27A(0.08)
 H27B(0.08) H28A(0.093) H28B(0.093) H29A(0.127) H29B(0.127) H30A(0.092)
 H30B(0.092) H31A(0.085) H31B(0.085) H32A(0.123) H32B(0.123) H32C(0.123)
 H33A(0.135) H33B(0.135) H34A(0.138) H34B(0.138) H34C(0.138) H35A(0.11)
 H35B(0.11) H36A(0.163) H36B(0.163) H9(0.081) H10(0.076) H11(0.072) H12(0.064)
 H13(0.105) H14(0.085) H15(0.095) H16(0.082) H37A(0.144) H37B(0.144)
 H37C(0.144) H38A(0.073) H38B(0.073) H39A(0.073) H39B(0.073) H40A(0.081)
 H40B(0.081) H41A(0.089) H41B(0.089) H42A(0.083) H42B(0.083) H43A(0.115)
 H43B(0.115) H44A(0.086) H44B(0.086) H45A(0.094) H45B(0.094) H46A(0.133)
 H46B(0.133) H47A(0.094) H47B(0.094) H48A(0.09) H48B(0.09) H49A(0.167)
 H49B(0.167) H49C(0.167) H50A(0.075) H50B(0.075) H51A(0.137) H51B(0.137)
 H51C(0.137) H52A(0.093) H52B(0.093) H53A(0.085) H53B(0.085) H54A(0.09)
 H54B(0.09) H55A(0.106) H55B(0.106) H56A(0.085) H56B(0.085) H57A(0.087)
 H57B(0.087) H58A(0.109) H58B(0.109) H59A(0.079) H59B(0.079) H60A(0.105)
 H60B(0.105) H61A(0.118) H61B(0.118) H62A(0.101) H62B(0.101) H63A(0.156)
 H63B(0.156) H63C(0.156) H64A(0.157) H64B(0.157) H65A(0.135) H65B(0.135)
 H66A(0.083) H66B(0.083) H67A(0.079) H67B(0.079) H68A(0.088) H68B(0.088)
 H69A(0.098) H69B(0.098) H70A(0.099) H70B(0.099) H71A(0.108) H71B(0.108)
 H72A(0.177) H72B(0.177)
 Fixed X: H1(-0.015297) H2(0.138072) H3(0.269527) H4(0.316085) H5(-0.043901)
 H6(-0.198323) H7(-0.202068) H8(0.440871) H1A(-0.310187) H1B(-0.317304) H1C(-
 0.278313) H2A(0.153176) H2B(0.042257) H3A(-0.055973) H3B(-0.092888)
 H4A(0.127085) H4B(0.005051) H5A(0.150622) H5B(0.215227) H6A(0.127652)
 H6B(0.203972) H7A(0.438902) H7B(0.445039) H8A(-0.006749) H8B(0.0578)
 H9A(0.450968) H9B(0.398061) H10A(-0.315156) H10B(-0.311876) H11A(0.49416)
 H11B(0.387936) H12A(-0.279577) H12B(-0.263448) H13A(0.209407) H13B(0.255114)
 H14A(0.583969) H14B(0.481452) H15A(0.091036) H15B(-0.026631) H16A(-0.271174)
 H16B(-0.319067) H17A(-0.348923) H17B(-0.229931) H18A(0.48929) H18B(0.492108)
 H19A(0.585362) H19B(0.482039) H20A(0.214396) H20B(0.076746) H21A(0.11642)
 H21B(0.223145) H22A(0.506653) H22B(0.458927) H23A(0.478585) H23B(0.443934)
 H23C(0.439621) H24A(0.143799) H24B(0.013731) H25A(-0.094502) H25B(-0.021822)
 H26A(0.138644) H26B(0.200637) H27A(0.176385) H27B(0.038461) H28A(0.061546)
 H28B(-0.069104) H29A(-0.240356) H29B(-0.35289) H30A(-0.240015) H30B(-0.289629)
 H31A(0.347134) H31B(0.473184) H32A(-0.270265) H32B(-0.211771) H32C(-0.219812)
 H33A(-0.269731) H33B(-0.372567) H34A(0.445359) H34B(0.411441) H34C(0.468319)
 H35A(-0.360582) H35B(-0.252045) H36A(0.03179) H36B(0.115599) H9(0.70847)
 H10(0.53397) H11(1.185072) H12(1.064039) H13(0.675414) H14(0.830671)
 H15(0.371562) H16(0.909979) H37A(0.983436) H37B(0.995121) H37C(1.06082)
 H38A(0.829193) H38B(0.922226) H39A(0.932084) H39B(0.792757) H40A(0.837061)
 H40B(0.851071) H41A(1.065597) H41B(0.937746) H42A(0.714717) H42B(0.638242)
 H43A(0.3949) H43B(0.415723) H44A(0.527098) H44B(0.645588) H45A(0.234769)
 H45B(0.332322) H46A(0.552336) H46B(0.465997) H47A(1.031678) H47B(1.051903)
 H48A(0.645668) H48B(0.521964) H49A(0.344622) H49B(0.366977) H49C(0.36581)
 H50A(1.163078) H50B(1.090134) H51A(1.23753) H51B(1.182529) H51C(1.219549)
 H52A(0.935034) H52B(0.798938) H53A(1.259975) H53B(1.209536) H54A(1.005964)
 H54B(1.049431) H55A(1.329111) H55B(1.266936) H56A(1.124498) H56B(1.09426)
 H57A(1.143) H57B(1.259774) H58A(0.714761) H58B(0.60891) H59A(0.483994)
 H59B(0.513047) H60A(1.001192) H60B(1.106553) H61A(0.378425) H61B(0.273146)
 H62A(0.648197) H62B(0.74834) H63A(0.542203) H63B(0.488737) H63C(0.585766)
 H64A(0.477548) H64B(0.458254) H65A(0.623587) H65B(0.524558) H66A(1.08226)
 H66B(0.994221) H67A(0.81747) H67B(0.899432) H68A(0.903003) H68B(0.99542)
 H69A(1.077373) H69B(0.950189) H70A(0.548275) H70B(0.524136) H71A(0.32815)
 H71B(0.314378) H72A(0.541873) H72B(0.679826)
 Fixed Y: H1(0.12148) H2(0.05023) H3(0.473484) H4(0.099982) H5(0.390439)
 H6(0.101951) H7(0.400048) H8(0.436361) H1A(0.157425) H1B(0.149688)
 H1C(0.106801) H2A(0.174483) H2B(0.201801) H3A(0.037618) H3B(0.0778)
 H4A(0.026751) H4B(0.001461) H5A(0.084726) H5B(0.123116) H6A(0.267878)
 H6B(0.317334) H7A(0.133534) H7B(0.183769) H8A(0.444676) H8B(0.471497)
 H9A(0.233016) H9B(0.252194) H10A(0.278823) H10B(0.250575) H11A(0.122554)
 H11B(0.081673) H12A(0.212337) H12B(0.244898) H13A(0.255308) H13B(0.209655)
 H14A(0.373774) H14B(0.368197) H15A(0.346081) H15B(0.31196) H16A(0.083159)
 H16B(0.133937) H17A(0.396601) H17B(0.435969) H18A(0.412598) H18B(0.362671)
 H19A(0.429002) H19B(0.461433) H20A(0.414055) H20B(0.393955) H21A(0.511824)
 H21B(0.499791) H22A(0.306136) H22B(0.290341) H23A(0.203426) H23B(0.14529)
 H23C(0.188057) H24A(0.044889) H24B(0.046051) H25A(0.06371) H25B(0.044009)
 H26A(0.436792) H26B(0.402193) H27A(0.477705) H27B(0.468472) H28A(0.102974)
 H28B(0.116398) H29A(0.175062) H29B(0.157669) H30A(0.400941) H30B(0.345755)
 H31A(0.172116) H31B(0.170717) H32A(0.331069) H32B(0.389057) H32C(0.355349)
 H33A(0.324205) H33B(0.332676) H34A(0.398249) H34B(0.351624) H34C(0.343214)
 H35A(0.089035) H35B(0.059251) H36A(0.435499) H36B(0.475952) H9(0.527092)
 H10(0.629762) H11(0.879255) H12(0.940703) H13(0.917703) H14(0.887331)
 H15(0.635908) H16(0.546545) H37A(0.58621) H37B(0.627756) H37C(0.640247)
 H38A(0.947837) H38B(0.960568) H39A(0.897908) H39B(0.894512) H40A(0.733366)
 H40B(0.68042) H41A(0.949932) H41B(0.956651) H42A(0.661663) H42B(0.70306)
 H43A(0.746991) H43B(0.783269) H44A(0.500735) H44B(0.506396) H45A(0.628595)
 H45B(0.592313) H46A(0.851473) H46B(0.876575) H47A(0.911328) H47B(0.869522)
 H48A(0.52963) H48B(0.546932) H49A(0.662563) H49B(0.656542) H49C(0.711301)
 H50A(0.74131) H50B(0.730153) H51A(0.828067) H51B(0.777241) H51C(0.775646)
 H52A(0.824524) H52B(0.806101) H53A(0.840425) H53B(0.792467) H54A(0.574137)
 H54B(0.621788) H55A(0.847945) H55B(0.894432) H56A(0.665911) H56B(0.687696)
 H57A(0.808079) H57B(0.798755) H58A(0.588189) H58B(0.620319) H59A(0.577609)
 H59B(0.546474) H60A(0.611433) H60B(0.595182) H61A(0.716001) H61B(0.709245)
 H62A(0.569638) H62B(0.597665) H63A(0.890212) H63B(0.869774) H63C(0.919221)
 H64A(0.81797) H64B(0.785652) H65A(0.941672) H65B(0.896693) H66A(0.964173)
 H66B(0.99811) H67A(0.933769) H67B(0.968689) H68A(0.742469) H68B(0.78319)
 H69A(0.553289) H69B(0.523665) H70A(0.5401) H70B(0.585883) H71A(0.617914)
 H71B(0.674401) H72A(0.947236) H72B(0.963803)
 Fixed Z: H1(0.889027) H2(0.548463) H3(0.902784) H4(0.555603) H5(0.531469)
 H6(0.833339) H7(0.569973) H8(0.919032) H1A(0.553403) H1B(0.60912)
 H1C(0.570253) H2A(0.951198) H2B(0.934235) H3A(0.501451) H3B(0.543969)
 H4A(0.623693) H4B(0.583827) H5A(0.897543) H5B(0.870864) H6A(0.516194)
 H6B(0.555443) H7A(0.710084) H7B(0.688184) H8A(0.802427) H8B(0.766596)
 H9A(0.629654) H9B(0.579092) H10A(0.602371) H10B(0.54574) H11A(0.627474)
 H11B(0.628564) H12A(0.775886) H12B(0.832898) H13A(0.930411) H13B(0.897598)
 H14A(0.918638) H14B(0.948136) H15A(0.48858) H15B(0.490491) H16A(0.681397)
 H16B(0.702207) H17A(0.623305) H17B(0.644786) H18A(0.774446) H18B(0.796736)
 H19A(0.864169) H19B(0.851969) H20A(0.965526) H20B(0.955211) H21A(0.855791)
 H21B(0.829902) H22A(0.858688) H22B(0.904719) H23A(0.812983) H23B(0.812931)
 H23C(0.861137) H24A(0.808532) H24B(0.817436) H25A(0.620005) H25B(0.666767)
 H26A(0.545331) H26B(0.58081) H27A(0.634503) H27B(0.608271) H28A(0.480516)
 H28B(0.475358) H29A(0.868136) H29B(0.821109) H30A(0.712665) H30B(0.677247)
 H31A(0.529525) H31B(0.564748) H32A(0.788924) H32B(0.807554) H32C(0.848667)
 H33A(0.522196) H33B(0.551209) H34A(0.667019) H34B(0.618617) H34C(0.674185)
 H35A(0.756623) H35B(0.75427) H36A(0.888929) H36B(0.936448) H9(0.589868)
 H10(0.927613) H11(0.985181) H12(0.967088) H13(0.623474) H14(0.595822)
 H15(0.869925) H16(0.608306) H37A(0.856552) H37B(0.90794) H37C(0.865334)
 H38A(0.857055) H38B(0.824511) H39A(1.019154) H39B(0.99916) H40A(0.978612)
 H40B(0.944884) H41A(0.709514) H41B(0.679447) H42A(0.994691) H42B(0.977204)
 H43A(0.808954) H43B(0.864571) H44A(0.613755) H44B(0.657153) H45A(0.790982)
 H45B(0.791807) H46A(0.576503) H46B(0.608199) H47A(0.618818) H47B(0.6523)
 H48A(0.84792) H48B(0.852794) H49A(0.642681) H49B(0.586382) H49C(0.61971)
 H50A(0.919857) H50B(0.960634) H51A(0.730238) H51B(0.688077) H51C(0.747299)
 H52A(0.555217) H52B(0.551449) H53A(0.847286) H53B(0.866005) H54A(0.761238)
 H54B(0.740446) H55A(0.938497) H55B(0.925074) H56A(0.685683) H56B(0.63494)
 H57A(1.008826) H57B(0.989786) H58A(0.525748) H58B(0.51776) H59A(0.652703)
 H59B(0.69645) H60A(0.585063) H60B(0.622636) H61A(0.901453) H61B(0.852041)
 H62A(0.934933) H62B(0.914121) H63A(0.893373) H63B(0.833188) H63C(0.853706)
 H64A(0.659469) H64B(0.602151) H65A(0.766641) H65B(0.731154) H66A(0.893985)
 H66B(0.916545) H67A(0.93199) H67B(0.983945) H68A(0.578206) H68B(0.622646)
 H69A(0.685012) H69B(0.681273) H70A(0.534413) H70B(0.575245) H71A(0.718767)
 H71B(0.743422) H72A(0.676866) H72B(0.700086)
;
_shelx_res_checksum              56167
_shelx_hkl_checksum              124
_shelx_fab_checksum              4818
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id InOC-2
_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 3.452
_oxdiff_exptl_absorpt_empirical_full_min 0.474