Phosphate anion-induced silver-chalcogenide cluster-based metal organic frameworks as dual-functional catalysts for detoxifying chemical warfare agent simulant
Gong, Chun-Hua; Sun, Zhi-Bing; Cao, Man; Luo, Xi-Ming; Wu, Jie; Wang, Qian-You; Zang, Shuang-Quan; Mak, Thomas C. W.; Chemical Communications  (2022) –; doi:10.1039/D2CC03120E

data_7130490
_publ_section_title
;
 Phosphate anion-induced silver-chalcogenide cluster-based metal organic
 frameworks as dual-functional catalysts for detoxifying chemical warfare
 agent simulant
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03120E
_journal_year                    2022
_chemical_formula_moiety         'C74 H98 Ag18 N4 O33 P6 S8 Zn'
_chemical_formula_sum            'C74 H98 Ag18 N4 O33 P6 S8 Zn'
_chemical_formula_weight         4020.89
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-14
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-20 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                74.1570(10)
_cell_angle_beta                 78.3180(10)
_cell_angle_gamma                81.1670(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4671(2)
_cell_length_b                   18.4226(2)
_cell_length_c                   24.9929(3)
_cell_measurement_reflns_used    24525
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      73.2640
_cell_measurement_theta_min      3.1470
_cell_volume                     6241.14(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.964
_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    -83.00 -43.00   0.50    0.50    --    0.00 -57.00  60.00   80
  2  \w    -34.00  56.00   0.50    0.50    --    0.00  77.00   0.00  180
  3  \w    -89.00 -26.00   0.50    0.50    --    0.00 -57.00 -30.00  126
  4  \w    -30.00  27.00   0.50    0.50    --    0.00 -57.00  60.00  114
  5  \w    -28.00  86.00   0.50    0.50    --    0.00  38.00 -60.00  228
  6  \w     61.00  88.00   0.50    0.50    --    0.00  77.00   0.00   54
  7  \w    -19.00   8.00   0.50    0.50    --    0.00 -57.00 -30.00   54
  8  \w     10.00 136.00   0.50    3.00    --   98.80 -82.00 -30.00  252
  9  \w     69.00 117.00   0.50    3.00    --   98.80  61.00 -60.00   96
 10  \w      9.00  62.00   0.50    3.00    --   98.80 -15.00 -30.00  106
 11  \w     94.00 135.00   0.50    3.00    --   98.80 -82.00   0.00   82
 12  \w    161.00 187.00   0.50    3.00    --   98.80  61.00 -60.00   52
 13  \w      9.00  35.00   0.50    3.00    --   98.80 -82.00  90.00   52
 14  \w     72.00  98.00   0.50    3.00    --   98.80 -82.00  90.00   52
 15  \w     60.00 185.00   0.50    3.00    --   98.80  15.00-150.00  250
 16  \w     69.00 136.00   0.50    3.00    --   98.80 -82.00-180.00  134
 17  \w     64.00 154.00   0.50    3.00    --   98.80 -15.00 120.00  180
 18  \w     82.00 108.00   0.50    3.00    --   98.80 -82.00  60.00   52
 19  \w     12.00  44.00   0.50    3.00    --   98.80 -30.00 -90.00   64
 20  \w     19.00  44.00   0.50    3.00    --   98.80 -15.00 120.00   50
 21  \w      9.00 107.00   0.50    3.00    --   98.80 -82.00 150.00  196
 22  \w     65.00 159.00   0.50    3.00    --   98.80 -15.00 -30.00  188
 23  \w     10.00 118.00   0.50    3.00    --   98.80 -61.00 150.00  216
 24  \w     81.00 116.00   0.50    3.00    --   98.80  45.00 120.00   70
 25  \w     21.00  46.00   0.50    3.00    --   98.80 -82.00 -90.00   50
 26  \w     69.00 106.00   0.50    3.00    --   98.80 -82.00 -90.00   74
 27  \w     83.00 110.00   0.50    3.00    --   98.80 -82.00-150.00   54
 28  \w     10.00 127.00   0.50    3.00    --   98.80 -61.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0559243000
_diffrn_orient_matrix_UB_12      -0.0685625000
_diffrn_orient_matrix_UB_13      -0.0201856000
_diffrn_orient_matrix_UB_21      0.0397074000
_diffrn_orient_matrix_UB_22      0.0535605000
_diffrn_orient_matrix_UB_23      -0.0563223000
_diffrn_orient_matrix_UB_31      0.0851478000
_diffrn_orient_matrix_UB_32      0.0083468000
_diffrn_orient_matrix_UB_33      0.0254238000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67884
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.890
_diffrn_reflns_theta_min         2.507
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    24.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.349
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1515
_refine_ls_number_reflns         24364
_refine_ls_number_restraints     545
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+181.1196P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2354
_refine_ls_wR_factor_ref         0.2421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19692
_reflns_number_total             24364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03120e2.cif
_cod_data_source_block           ZZU_602
_cod_database_code               7130490
_shelxl_version_number           2013-2
_chemical_oxdiff_usercomment     ' '
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C64A-C61A = C66A-C61A
 1.53 with sigma of 0.01
 O21-H21
 0.85 with sigma of 0.01
 C4AA-C2AA = C3AA-C2AA
 1.45 with sigma of 0.02
 C2AA-C4AA
 1.5 with sigma of 0.02
 C4AB-C2AA = C4AA-C2AA
 1.53 with sigma of 0.01
 C68A-C51 = C69-C51 = C68-C51
 1.53 with sigma of 0.01
 C5AA-C51
 1.53 with sigma of 0.01
 C93-C0AB = C65-C0AA = C93-C1AB = C65-C1AA
 1.53 with sigma of 0.01
 S5-C93 = S5-C65
 1.8 with sigma of 0.02
 C6AA-C284 = C62-C43 = C6AA-C295 = C46-C43
 1.53 with sigma of 0.01
 C66-C61 = C64-C61
 1.53 with sigma of 0.02
 S0AA-C61A = S7-C61
 1.8 with sigma of 0.02
 O21-C7AA
 1.45 with sigma of 0.02
 C8AA-C7AA = C7AA-C76
 1.53 with sigma of 0.01
 P5-O32 = P5-O32A
 1.55 with sigma of 0.02
 C9AA-C55 = C55-C54 = C70-C0BA = C9AA-C1BA = C52-C1BA = C70-C52
 1.39 with sigma of 0.01
 O33-C2BA = O1AA-C2BA = O2AA-C2BA
 1.15 with sigma of 0.02
 C4AB-C3AA
 2.5 with sigma of 0.04
 Zn1-H21
 2.701182 with sigma of 0.02
 C76-N3
 3.5 with sigma of 0.04
 C7AA-H21
 1.912362 with sigma of 0.02
 O2AA-O1AA
 2.1 with sigma of 0.04
 C93-C1AB \\sim C65-C1AA \\sim C93-C0AB \\sim C65-C0AA
 with sigma of 0.02
 Zn1-C8AA \\sim Zn1-C76
 with sigma of 0.02
3. Restrained planarity
 C55, C9AA, C0BA, C1BA, C70, C52
 with sigma of 0.1
4. Rigid bond restraints
 C63, C41, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C64A, C66A, C61A, S0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1AB, C93, C0AB, C65, C0AA, C1AA, S5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C284, C6AA, C43, C62, C295, C46, S4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C64A, C61, C61A, C66A, C66, C64, S7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O27, O32, O30, O31, P5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C55, C56, C57, C52, C53, C54, C0BA, C9AA, C1BA, C70
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1AA, O33, C2BA, O2AA, C55
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
Zn1 \\sim O21 \\sim C7AA \\sim C8AA \\sim C76: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C1AB) \\sim Ueq, Uanis(C0AB) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C63) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C93) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O0AA) \\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C284) \\sim Ueq, Uanis(C295) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4AB) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5AA) \\sim Ueq, Uanis(C68A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4AA) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C68) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ag3A) \\sim Ueq, Uanis(Ag3) \\sim Ueq, Uanis(Ag7) \\sim Ueq, Uanis(Ag1A)
\\sim Ueq, Uanis(Ag4) \\sim Ueq, Uanis(Ag4A) \\sim Ueq, Uanis(Ag6) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O31) \\sim Ueq, Uanis(O27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6AA) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C46)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C64A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C8AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O32) \\sim Ueq, Uanis(O32A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O30) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O30) \\sim Ueq, Uanis(O32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C0BA) \\sim Ueq,
Uanis(C9AA) \\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C70) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2AA) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O1AA) \\sim Ueq, Uanis(C2BA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O33) \\sim Ueq, Uanis(O1AA) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
6. Others
 Sof(Ag1A)=1-FVAR(1)
 Sof(Ag4)=FVAR(1)
 Sof(Ag2A)=1-FVAR(2)
 Sof(Ag15)=FVAR(2)
 Sof(Ag3A)=1-FVAR(3)
 Sof(Ag2)=FVAR(3)
 Sof(Ag4A)=1-FVAR(4)
 Sof(Ag6)=FVAR(4)
 Sof(Ag7)=1-FVAR(5)
 Sof(Ag3)=FVAR(5)
 Sof(C1AB)=Sof(H1AD)=Sof(H1AE)=Sof(H1AF)=Sof(C0AB)=Sof(H0AD)=Sof(H0AE)=
 Sof(H0AF)=Sof(C93)=Sof(H93)=1-FVAR(6)
 Sof(C65)=Sof(H65)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C0AA)=Sof(H0AA)=
 Sof(H0AB)=Sof(H0AC)=FVAR(6)
 Sof(H2AB)=Sof(C4AB)=Sof(H4AD)=Sof(H4AE)=Sof(H4AF)=1-FVAR(7)
 Sof(H2AA)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(7)
 Sof(H51A)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C5AA)=Sof(H5AA)=
 Sof(H5AB)=Sof(H5AC)=1-FVAR(8)
 Sof(H51)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=FVAR(8)
 Sof(C6AA)=Sof(H6AA)=Sof(C284)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C295)=
 Sof(H29B)=Sof(H29C)=Sof(H29D)=1-FVAR(9)
 Sof(C43)=Sof(H43)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C62)=Sof(H62A)=
 Sof(H62B)=Sof(H62C)=FVAR(9)
 Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C61A)=Sof(H61A)=Sof(C64A)=
 Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(S0AA)=1-FVAR(10)
 Sof(S7)=Sof(C61)=Sof(H61)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C66)=
 Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(10)
 Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C0BA)=Sof(H0BA)=Sof(C70)=Sof(H70)=1-
 FVAR(11)
 Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C9AA)=Sof(H9AA)=Sof(C1BA)=Sof(H1BA)=
 FVAR(11)
 Sof(O30A)=Sof(H30D)=Sof(O31A)=Sof(O27A)=Sof(O32A)=Sof(H32B)=1-FVAR(12)
 Sof(O27)=Sof(O30)=Sof(H30)=Sof(O31)=Sof(O32)=Sof(H32A)=FVAR(12)
 Fixed Sof: H11(0.5) H14(0.5) H17(0.5) H19(0.5) O33(0.5) H33A(0.5) H7AA(0.5)
 H7AB(0.5) H7AC(0.5) H7AD(0.5) C8AA(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5) C76(0.5)
 H76A(0.5) H76B(0.5) H76C(0.5) O1AA(0.5) H1AG(0.5)
7.a Riding coordinates:
 O25(H25), O29(H29A), O30(H30), O32(H32A), O33(H33A), O1AA(H1AG), O30A(H30D),
 O32A(H32B)
7.b Ternary CH refined with riding coordinates:
 C41(H41), C43(H43), C45(H45), C49(H49), C51(H51), C51(H51A), C61(H61),
 C65(H65), C2AA(H2AA), C2AA(H2AB), C6AA(H6AA), C93(H93), C61A(H61A)
7.c Secondary CH2 refined with riding coordinates:
 C7AA(H7AA,H7AB), C7AA(H7AC,H7AD)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C10(H10A), C11(H11A), C14(H14A), C15(H15A),
 C18(H18), C19(H19A), C21(H21A), C22(H22), C25(H25A), C26(H26), C28(H28),
 C29(H29), C32(H32), C33(H33), C35(H35), C36(H36), C56(H56), C57(H57), C53(H53),
  C54(H54), C0BA(H0BA), C9AA(H9AA), C1BA(H1BA), C70(H70)
7.e Fitted pentagon refined as free rotating group:
 N1(C1,C2,C3,C4), N2(C5,C6,C7,C8), N3(C9,C10,C11,C12), N4(C13,C14,C15,C16)
7.f Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C22), C24(C25,C26,C27,C28,C29), C31(C32,C33,C34,C35,C36),
 C55(C56,C57,C52,C53,C54)
7.g Tetrahedral OH refined with riding coordinates:
 O19(H19)
7.h Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C1AA(H1AA,H1AB,H1AC), C0AA(H0AA,H0AB,H0AC), C3AA(H3AA,
 H3AB,H3AC), C4AA(H4AA,H4AB,H4AC), C1AB(H1AD,H1AE,H1AF), C0AB(H0AD,H0AE,H0AF),
 C4AB(H4AD,H4AE,H4AF), C68A(H68D,H68E,H68F), C5AA(H5AA,H5AB,H5AC), C8AA(H8AA,
 H8AB,H8AC), C76(H76A,H76B,H76C), C284(H28A,H28B,H28C), C295(H29B,H29C,H29D),
 C66A(H66D,H66E,H66F), C64A(H64D,H64E,H64F)
7.i Idealised tetrahedral OH refined as rotating group:
 O5(H5), O10(H10), O11(H11), O14(H14), O15(H15), O16(H16), O17(H17), O23(H23)
;
_shelx_res_checksum              62667
_shelx_hkl_checksum              74996
_shelx_fab_checksum              73465
_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 1.576
_oxdiff_exptl_absorpt_empirical_full_min 0.740