Anion-templated silver thiolated clusters effected by carboxylate ligands
Xia, Yuhan; Xia, Xin-Yan; Fang, Jun-Jie; Liu, Zheng; Xie, Yun-Peng; Lu, Xing; Dalton Transactions  (2022) –; doi:10.1039/D2DT02194C

data_7711081
_publ_section_title
;
 Anion-templated silver thiolated clusters effected by carboxylate ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02194C
_journal_year                    2022
_chemical_formula_moiety         'C132 H250 Ag46 F24 N4 O52 S30 V10'
_chemical_formula_sum            'C132 H250 Ag46 F24 N4 O52 S30 V10'
_chemical_formula_weight         9614.57
_chemical_name_systematic        xyh02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-21 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.0954(6)
_cell_length_b                   28.1776(9)
_cell_length_c                   22.1646(8)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.59
_cell_volume                     12526.2(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0583
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89067
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.420
_diffrn_reflns_theta_min         2.506
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.177
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0775 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.7948.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.549
_exptl_crystal_description       block
_exptl_crystal_F_000             9148
_exptl_crystal_preparation       'stir for 2h'
_exptl_crystal_recrystallization_method 'at room temperature'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1867
_refine_ls_number_reflns         22940
_refine_ls_number_restraints     1167
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0528P)^2^+76.2740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14491
_reflns_number_total             22940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02194c2.cif
_cod_data_source_block           xyh20210722_111_4_2_0m_a
_cod_database_code               7711081
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.680
_shelx_estimated_absorpt_t_min   0.573
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52A-N3 = N3-C53A
 1.43 with sigma of 0.02
 C53-N2 = N2-C52
 1.43 with sigma of 0.02
 C13-C14 = C77A-C14 = C15-C14 = C86A-C14 = C37-C36 = C97A-C36 = C35-C36 = C88A-
 C36
 1.54 with sigma of 0.01
 C25A-N2A = N2A-C24A
 1.43 with sigma of 0.02
 C49-C50 = C51-C50
 1.54 with sigma of 0.01
 C39-C38 = C39-C21 = C40-C39 = C96A-C39
 1.54 with sigma of 0.01
 C21-C39 = C39-C96A
 1.54 with sigma of 0.02
 C6-C5 = C4-C5 = C73A-C5 = C22-C5
 1.54 with sigma of 0.01
 C30-N1 = N1-C29
 1.43 with sigma of 0.02
 C1-C2 = C67A-C2 = C3-C2 = C49A-C2
 1.54 with sigma of 0.01
 C48-C47 = C46-C47
 1.54 with sigma of 0.01
 C02R-C01P = C02Q-C01P = C67-C01P = C025-C01P
 1.54 with sigma of 0.01
 C67A-C2 = C2-C49A
 1.54 with sigma of 0.02
 F10-C55 = C55-F11
 1.38 with sigma of 0.02
 F11-C55 = C55-F12
 1.38 with sigma of 0.02
 F3A-C55 = C55-F4A
 1.38 with sigma of 0.02
 F1A-C55 = C55-F3A
 1.38 with sigma of 0.02
 C42-C43 = C42-C63A = C42-C56A = C42-C41
 1.54 with sigma of 0.01
 C46-C47 = C1A-C47 = C80A-C47 = C48-C47
 1.54 with sigma of 0.01
 O10A-C28 = C28-O20A
 1.2 with sigma of 0.02
 O15-C20 = C20-O16
 1.2 with sigma of 0.02
 O21A-C45 = C45-O27
 1.2 with sigma of 0.02
 O3A-C56 = C56-O4A
 1.2 with sigma of 0.02
 O11A-C20 = C20-O12A
 1.2 with sigma of 0.02
 C23-C8 = C8-C69A
 1.54 with sigma of 0.02
 C53-C52
 2.336 with sigma of 0.04
 C52A-C53A
 2.336 with sigma of 0.04
 N3-O22A
 2.152 with sigma of 0.04
 C25A-C24A
 2.336 with sigma of 0.04
 C21-C96A
 2.515 with sigma of 0.04
 C30-C29
 2.336 with sigma of 0.04
 C67A-C49A
 2.515 with sigma of 0.04
 F10-F11
 2.254 with sigma of 0.04
 F11-F12
 2.254 with sigma of 0.04
 F3A-F4A
 2.254 with sigma of 0.04
 F1A-F3A
 2.254 with sigma of 0.04
 O10A-O20A
 2.078 with sigma of 0.04
 O15-O16
 2.078 with sigma of 0.04
 O3A-O4A
 2.078 with sigma of 0.04
 O21A-O27
 2.078 with sigma of 0.04
 O11A-O12A
 2.078 with sigma of 0.04
 C23-C69A
 2.515 with sigma of 0.04
 C54-C52 \\sim C54-C53 \\sim C54A-C53A \\sim C54A-C52A
 with sigma of 0.02
 N3-C54A \\sim N2-C54
 with sigma of 0.02
 Ag10-O22 \\sim Ag15-O19
 with sigma of 0.02
 C54-C52 \\sim C54-C53
 with sigma of 0.02
 O22A-C54A \\sim O22-C54
 with sigma of 0.02
 Ag10-O22A \\sim Ag10-O22
 with sigma of 0.02
 C24A-C20A \\sim C25A-C20A
 with sigma of 0.02
 F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F20A-F16A \\sim F20A-F14A \\sim F16A-F14A
 with sigma of 0.04
 C27-C28 \\sim C27-F4 \\sim C27-F5 \\sim C27-F6 \\sim C27-F20A \\sim C27-F16A
\\sim C27-F14A
 with sigma of 0.02
 F9-C44 \\sim F8-C44 \\sim F7-C44 \\sim F0-C44 \\sim F01Y-C44 \\sim F01V-C44
 with sigma of 0.02
 O19-C20A \\sim O19-C31
 with sigma of 0.02
 N2A-C20A \\sim N1-C31
 with sigma of 0.02
 O3A-C55 \\sim O4A-C55
 with sigma of 0.02
3. Restrained planarity
 C52A, N3, C53A, C54A, O22A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O22 \\sim N2 \\sim C53 \\sim C54 \\sim C52 \\sim O22A \\sim N3 \\sim C53A \\sim
C54A \\sim C52A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C8 \\sim C7 \\sim C9 \\sim C69A \\sim C23: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O5 \\sim O8 \\sim O13 \\sim O7 \\sim O2 \\sim O9 \\sim O3 \\sim O10 \\sim O6
\\sim O1 \\sim O12 \\sim O4 \\sim O11 \\sim O14 \\sim O25 \\sim O21 \\sim O20
\\sim O26 \\sim O24 \\sim O23 \\sim O17 \\sim O16 \\sim O15 \\sim O18 \\sim
O10A \\sim O20A \\sim O11A \\sim O12A \\sim O3A \\sim O4A \\sim O19 \\sim O22
\\sim O27 \\sim O21A \\sim O22A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O15 \\sim O12A \\sim O16 \\sim O11A \\sim C20: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N1 \\sim C31 \\sim C30 \\sim C29 \\sim C20A \\sim N2A \\sim C25A \\sim C24A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C14 \\sim C13 \\sim C15 \\sim C77A \\sim C86A \\sim C36 \\sim C35 \\sim C37
\\sim C97A \\sim C88A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C50 \\sim C51 \\sim C49: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C5 \\sim C6 \\sim C4 \\sim C73A \\sim C22 \\sim C38 \\sim C21 \\sim C40 \\sim
C96A \\sim C39: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C2 \\sim C3 \\sim C1 \\sim C67A \\sim C49A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C28 \\sim F4 \\sim F5 \\sim C27 \\sim F6 \\sim F20A \\sim F16A \\sim F14A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F9 \\sim F8 \\sim F7 \\sim C44 \\sim F0 \\sim F01Y \\sim F01V: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C01P \\sim C025 \\sim C02Q \\sim C02R \\sim C67: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C56 \\sim C55 \\sim F11 \\sim F12 \\sim F10 \\sim F1A \\sim F3A \\sim F4A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C42 \\sim C41 \\sim C43 \\sim C56A \\sim C63A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C80A \\sim C48 \\sim C47 \\sim C1A \\sim C46: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(N2) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C52A) \\sim Ueq,
Uanis(O22) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(O22A) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Sof(Ag24)=1-FVAR(1)
 Sof(Ag23)=FVAR(1)
 Sof(Ag25)=1-FVAR(2)
 Sof(Ag13)=FVAR(2)
 Sof(Ag0R)=1-FVAR(3)
 Sof(Ag9)=FVAR(3)
 Sof(Ag27)=1-FVAR(4)
 Sof(Ag14)=FVAR(4)
 Sof(H2B)=Sof(C67A)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C49A)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=1-FVAR(5)
 Sof(H2A)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(H1C)=FVAR(5)
 Sof(H39A)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C96A)=Sof(H96A)=
 Sof(H96B)=Sof(H96C)=1-FVAR(6)
 Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=FVAR(6)
 Sof(H5B)=Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=1-FVAR(7)
 Sof(H5A)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(H4C)=FVAR(7)
 Sof(O10A)=Sof(O20A)=1-FVAR(8)
 Sof(O17)=Sof(O18)=FVAR(8)
 Sof(F20A)=Sof(F16A)=Sof(F14A)=1-FVAR(9)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(9)
 Sof(Ag26)=1-FVAR(10)
 Sof(Ag8)=FVAR(10)
 Sof(O11A)=Sof(O12A)=1-FVAR(11)
 Sof(O16)=Sof(O15)=FVAR(11)
 Sof(F0)=Sof(F01Y)=Sof(F01V)=1-FVAR(12)
 Sof(F9)=Sof(F8)=Sof(F7)=FVAR(12)
 Sof(H01A)=Sof(C02R)=Sof(H02G)=Sof(H02H)=Sof(H02I)=Sof(C67)=Sof(H67D)=
 Sof(H67E)=Sof(H67F)=1-FVAR(13)
 Sof(H01P)=Sof(C025)=Sof(H02A)=Sof(H02B)=Sof(H02C)=Sof(C02Q)=Sof(H02D)=
 Sof(H02E)=Sof(H02F)=FVAR(13)
 Sof(F1A)=Sof(F3A)=Sof(F4A)=1-FVAR(14)
 Sof(F11)=Sof(F12)=Sof(F10)=FVAR(14)
 Sof(O3A)=Sof(O4A)=1-FVAR(15)
 Sof(O24)=Sof(O23)=FVAR(15)
 Sof(Ag0O)=1-FVAR(16)
 Sof(Ag16)=FVAR(16)
 Sof(Ag0T)=1-FVAR(17)
 Sof(Ag17)=FVAR(17)
 Sof(Ag0L)=1-FVAR(18)
 Sof(Ag18)=FVAR(18)
 Sof(C20A)=Sof(H20A)=Sof(N2A)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(19)
 Sof(N1)=Sof(C31)=Sof(H31)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(19)
 Sof(H42A)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C63A)=Sof(H63A)=
 Sof(H63B)=Sof(H63C)=1-FVAR(20)
 Sof(H42)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=FVAR(20)
 Sof(H8B)=Sof(C69A)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=1-FVAR(21)
 Sof(H8A)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=FVAR(21)
 Sof(H47A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C80A)=Sof(H80A)=
 Sof(H80B)=Sof(H80C)=1-FVAR(22)
 Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C46)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=FVAR(22)
 Sof(H36A)=Sof(C97A)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C88A)=Sof(H88A)=
 Sof(H88B)=Sof(H88C)=1-FVAR(23)
 Sof(H36)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=FVAR(23)
 Sof(H14A)=Sof(C77A)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C86A)=Sof(H86A)=
 Sof(H86B)=Sof(H86C)=1-FVAR(24)
 Sof(H14)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=FVAR(24)
 Sof(O27)=Sof(O21A)=1-FVAR(25)
 Sof(O21)=Sof(O20)=FVAR(25)
 Sof(O22A)=Sof(N3)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54C)=
 Sof(H54D)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(26)
 Sof(O22)=Sof(N2)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(26)
6.a Riding coordinates:
 C49(H49A,H49B,H49C), C21(H21A,H21B,H21C), C96A(H96A,H96B,H96C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C25A(H25A,H25B,H25C), C24A(H24D,H24E,H24F),
 C52(H52A,H52B,H52C), C69A(H69A,H69B,H69C), C23(H23A,H23B,H23C), C77A(H77A,H77B,
 H77C), C53A(H53D,H53E,H53F), C52A(H52D,H52E,H52F)
6.b Ternary CH refined with riding coordinates:
 C01P(H01P), C01P(H01A), C47(H47), C47(H47A), C14(H14), C14(H14A), C50(H50),
 C5(H5A), C5(H5B), C17(H17), C36(H36), C36(H36A), C8(H8A), C8(H8B), C2(H2A),
 C2(H2B), C11(H11), C39(H39), C39(H39A), C58(H58), C25(H25), C33(H33), C42(H42),
  C42(H42A)
6.c Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C54A(H54C,H54D)
6.d Aromatic/amide H refined with riding coordinates:
 C66(H66), C65(H65), C64(H64), C63(H63), C62(H62), C31(H31), C20A(H20A)
6.e Fitted hexagon refined as free rotating group:
 C61(C66,C65,C64,C63,C62)
6.f Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C), C02Q(H02D,H02E,H02F), C51(H51A,H51B,H51C), C7(H7A,H7B,
 H7C), C18(H18A,H18B,H18C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C9(H9A,H9B,H9C), C3(H3A,H3B,H3C), C1(H1A,H1B,
 H1C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C12(H12A,H12B,H12C), C10(H10A,
 H10B,H10C), C6(H6A,H6B,H6C), C40(H40A,H40B,H40C), C4(H4A,H4B,H4C), C38(H38A,
 H38B,H38C), C59(H59A,H59B,H59C), C57(H57A,H57B,H57C), C26(H26A,H26B,H26C),
 C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C16(H16A,H16B,H16C), C67A(H67A,H67B,H67C),
 C49A(H49D,H49E,H49F), C73A(H73A,H73B,H73C), C02R(H02G,H02H,H02I), C67(H67D,
 H67E,H67F), C29(H29A,H29B,H29C), C56A(H56A,H56B,H56C), C63A(H63A,H63B,H63C),
 C53(H53A,H53B,H53C), C1A(H1AA,H1AB,H1AC), C80A(H80A,H80B,H80C), C97A(H97A,H97B,
 H97C), C88A(H88A,H88B,H88C), C86A(H86A,H86B,H86C)
;
_shelx_res_checksum              37545
_shelx_hkl_checksum              45016
_olex2_exptl_crystal_mounting_method nothing
_olex2_submission_original_sample_id xyh02
_olex2_submission_special_instructions 'No special instructions were received'