A crystalline phosphorus-substituted borinium ion: double dihydrogen activation by an ambiphilic inorganic allene
Ordyszewska-Lach, Anna; Cieplińska, Kinga; Anusiewicz, Iwona; Chojnacki, Jarosław; Kaniewska-Laskowska, Kinga; Grubba, Rafał; Chemical Science  (2025) –; doi:10.1039/D5SC07702H

data_1576269
_publ_section_title
;
 A crystalline phosphorus-substituted borinium ion: double dihydrogen
 activation by an ambiphilic inorganic allene
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07702H
_journal_year                    2025
_chemical_formula_moiety         'C16 Al F36 O4 -, C16 H40 B P2 +'
_chemical_formula_sum            'C32 H38.5 Al B F36 O4 P2'
_chemical_formula_weight         1272.37
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-16 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.275(10)
_cell_angle_beta                 107.625(10)
_cell_angle_gamma                103.339(10)
_cell_formula_units_Z            4
_cell_length_a                   16.578(2)
_cell_length_b                   16.838(2)
_cell_length_c                   20.642(3)
_cell_measurement_reflns_used    768
_cell_measurement_temperature    120
_cell_measurement_theta_max      18.79
_cell_measurement_theta_min      2.00
_cell_volume                     4986.3(13)
_computing_cell_refinement       'X-Area Recipe 2.0.2 (STOE, 2024)'
_computing_data_collection       'X-Area WinXpose 2.0.29.0 (STOE, 2023)'
_computing_data_reduction
'X-Area Integrate 2.5.18.0 (STOE, 2024) X-Area X-Red 2.3.1.0 (STOE, 2023)'
_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_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50903
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.555
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2538
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1878
_refine_ls_number_reflns         19616
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1479P)^2^+15.8513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.3137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12147
_reflns_number_total             19824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07702h2.cif
_cod_data_source_block           5_WCA
_cod_original_cell_volume        4986.1(12)
_cod_original_formula_sum        'C32 H38.50 Al B F36 O4 P2'
_cod_database_code               1576269
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-H1 \\sim P2-H2 \\sim P4-H4
 with sigma of 0.02
 P3-C17 \\sim P3A-C17A
 with sigma of 0.02
 P3-C21 \\sim P3A-C21A
 with sigma of 0.02
 B1-H1A \\sim B1-H1B
 with sigma of 0.02
 P3-B2 \\sim P3A-B2A \\sim P4-B2 \\sim P4-B2A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A \\sim C17-C19 \\sim C17A-C19A \\sim C17-C20 \\sim
C17A-C20A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A \\sim C21-C23 \\sim C21A-C23A \\sim C21-C24 \\sim
C21A-C24A
 with sigma of 0.02
 P3-C18 \\sim P3A-C18A
 with sigma of 0.04
 P3-C19 \\sim P3A-C19A
 with sigma of 0.04
 P3-C20 \\sim P3A-C20A
 with sigma of 0.04
 P3-C22 \\sim P3A-C22A
 with sigma of 0.04
 P3-C23 \\sim P3A-C23A
 with sigma of 0.04
 P3-C24 \\sim P3A-C24A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C17-B2 \\sim C17A-B2A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C21-B2 \\sim C21A-B2A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.04
 Al2-O5 \\sim Al2-O5A
 with sigma of 0.02
 F37-C50 \\sim F37A-C50A \\sim F38-C50 \\sim F38A-C50A \\sim F39-C50 \\sim
F39A-C50A
 with sigma of 0.02
 F40-C51 \\sim F40A-C51A \\sim F41-C51 \\sim F41A-C51A \\sim F42-C51 \\sim
F42A-C51A
 with sigma of 0.02
 F43-C52 \\sim F43A-C52A \\sim F44-C52 \\sim F44A-C52A \\sim F45-C52 \\sim
F45A-C52A
 with sigma of 0.02
 O5-C49 \\sim O5A-C49
 with sigma of 0.02
 C49-C50 \\sim C49-C50A \\sim C49-C51 \\sim C49-C51A \\sim C49-C52 \\sim
C49-C52A
 with sigma of 0.02
 F37-F38 \\sim F37A-F38A
 with sigma of 0.04
 F37-F39 \\sim F37A-F39A
 with sigma of 0.04
 F37-C49 \\sim F37A-C49
 with sigma of 0.04
 F38-F39 \\sim F38A-F39A
 with sigma of 0.04
 F38-C49 \\sim F38A-C49 \\sim F39-C49 \\sim F39A-C49
 with sigma of 0.04
 F40-F41 \\sim F40A-F41A
 with sigma of 0.04
 F40-F42 \\sim F40A-F42A
 with sigma of 0.04
 F40-C49 \\sim F40A-C49
 with sigma of 0.04
 F41-F42 \\sim F41A-F42A
 with sigma of 0.04
 F41-C49 \\sim F41A-C49 \\sim F42-C49 \\sim F42A-C49
 with sigma of 0.04
 F43-F44 \\sim F43A-F44A
 with sigma of 0.04
 F43-F45 \\sim F43A-F45A
 with sigma of 0.04
 F43-C49 \\sim F43A-C49
 with sigma of 0.04
 F44-F45 \\sim F44A-F45A
 with sigma of 0.04
 F44-C49 \\sim F44A-C49 \\sim F45-C49 \\sim F45A-C49
 with sigma of 0.04
 Al1-O4 \\sim Al1-O4A
 with sigma of 0.02
 F28-C46 \\sim F28A-C46A \\sim F29-C46 \\sim F29A-C46A \\sim F30-C46 \\sim
F30A-C46A
 with sigma of 0.02
 F31-C47 \\sim F31A-C47A \\sim F32-C47 \\sim F32A-C47A \\sim F33-C47 \\sim
F33A-C47A
 with sigma of 0.02
 F34-C48 \\sim F34-C48A \\sim F35-C48 \\sim F35A-C48A \\sim F36-C48 \\sim
F36A-C48A
 with sigma of 0.02
 O4-C45 \\sim O4A-C45A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A \\sim C45-C47 \\sim C45A-C47A \\sim C45-C48 \\sim
C45A-C48A
 with sigma of 0.02
 Al1-C45 \\sim Al1-C45A
 with sigma of 0.04
 F28-F29 \\sim F28A-F29A
 with sigma of 0.04
 F28-F30 \\sim F28A-F30A
 with sigma of 0.04
 F28-C45 \\sim F28A-C45A
 with sigma of 0.04
 F29-F30 \\sim F29A-F30A
 with sigma of 0.04
 F29-C45 \\sim F29A-C45A
 with sigma of 0.04
 F30-C45 \\sim F30A-C45A
 with sigma of 0.04
 F31-F32 \\sim F31A-F32A
 with sigma of 0.04
 F31-F33 \\sim F31A-F33A
 with sigma of 0.04
 F31-C45 \\sim F31A-C45A
 with sigma of 0.04
 F32-F33 \\sim F32A-F33A
 with sigma of 0.04
 F32-C45 \\sim F32A-C45A
 with sigma of 0.04
 F33-C45 \\sim F33A-C45A
 with sigma of 0.04
 F34-F35 \\sim F34-F35A
 with sigma of 0.04
 F34-F36 \\sim F34-F36A
 with sigma of 0.04
 F35-F36 \\sim F35A-F36A
 with sigma of 0.04
 O4-C46 \\sim O4A-C46A
 with sigma of 0.04
 O4-C47 \\sim O4A-C47A
 with sigma of 0.04
 C46-C47 \\sim C47-C48 \\sim C46A-C47A \\sim C47A-C48A
 with sigma of 0.04
 F55-C58 \\sim F55A-C58A
 with sigma of 0.02
 F56-C58 \\sim F56A-C58A
 with sigma of 0.02
 F57-C58 \\sim F57A-C58A
 with sigma of 0.02
 F58-C59 \\sim F58A-C59A
 with sigma of 0.02
 F59-C59 \\sim F59A-C59A
 with sigma of 0.02
 F60-C59 \\sim F60A-C59A
 with sigma of 0.02
 F61-C60 \\sim F61A-C60A
 with sigma of 0.02
 F62-C60 \\sim F62A-C60A
 with sigma of 0.02
 F63-C60 \\sim F63A-C60A
 with sigma of 0.02
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C57-C59 \\sim C57-C59A
 with sigma of 0.02
 C57-C60 \\sim C57-C60A
 with sigma of 0.02
 F55-F56 \\sim F55A-F56A
 with sigma of 0.04
 F55-F57 \\sim F55A-F57A
 with sigma of 0.04
 F55-C57 \\sim F55A-C57
 with sigma of 0.04
 F56-F57 \\sim F56A-F57A
 with sigma of 0.04
 F56-C57 \\sim F56A-C57
 with sigma of 0.04
 F57-C57 \\sim F57A-C57
 with sigma of 0.04
 F58-F59 \\sim F58A-F59A
 with sigma of 0.04
 F58-F60 \\sim F58A-F60A
 with sigma of 0.04
 F58-C57 \\sim F58A-C57
 with sigma of 0.04
 F59-F60 \\sim F59A-F60A
 with sigma of 0.04
 F59-C57 \\sim F59A-C57
 with sigma of 0.04
 F60-C57 \\sim F60A-C57
 with sigma of 0.04
 F61-F62 \\sim F61A-F62A
 with sigma of 0.04
 F61-F63 \\sim F61A-F63A
 with sigma of 0.04
 F61-C57 \\sim F61A-C57
 with sigma of 0.04
 F62-F63 \\sim F62A-F63A
 with sigma of 0.04
 F62-C57 \\sim F62A-C57
 with sigma of 0.04
 F63-C57 \\sim F63A-C57
 with sigma of 0.04
 F64-C62 \\sim F64A-C62A
 with sigma of 0.02
 F65-C62 \\sim F65A-C62A
 with sigma of 0.02
 F66-C62 \\sim F66A-C62A
 with sigma of 0.02
 F67-C63 \\sim F67A-C63A
 with sigma of 0.02
 F68-C63 \\sim F68A-C63A
 with sigma of 0.02
 F69-C63 \\sim F69A-C63A
 with sigma of 0.02
 F70-C64 \\sim F70A-C64A
 with sigma of 0.02
 F71-C64 \\sim F71A-C64A
 with sigma of 0.02
 F72-C64 \\sim F72A-C64A
 with sigma of 0.02
 C61-C62 \\sim C61-C62A
 with sigma of 0.02
 C61-C63 \\sim C61-C63A
 with sigma of 0.02
 C61-C64 \\sim C61-C64A
 with sigma of 0.02
 F64-F65 \\sim F64A-F65A
 with sigma of 0.04
 F64-F66 \\sim F64A-F66A
 with sigma of 0.04
 F64-C61 \\sim F64A-C61
 with sigma of 0.04
 F65-F66 \\sim F65A-F66A
 with sigma of 0.04
 F65-C61 \\sim F65A-C61
 with sigma of 0.04
 F66-C61 \\sim F66A-C61
 with sigma of 0.04
 F67-F68 \\sim F67A-F68A
 with sigma of 0.04
 F67-F69 \\sim F67A-F69A
 with sigma of 0.04
 F67-C61 \\sim F67A-C61
 with sigma of 0.04
 F68-F69 \\sim F68A-F69A
 with sigma of 0.04
 F68-C61 \\sim F68A-C61
 with sigma of 0.04
 F69-C61 \\sim F69A-C61
 with sigma of 0.04
 F70-F71 \\sim F70A-F71A
 with sigma of 0.04
 F70-F72 \\sim F70A-F72A
 with sigma of 0.04
 F70-C61 \\sim F70A-C61
 with sigma of 0.04
 F71-F72 \\sim F71A-F72A
 with sigma of 0.04
 F71-C61 \\sim F71A-C61
 with sigma of 0.04
 F72-C61 \\sim F72A-C61
 with sigma of 0.04
 Al1-O2 \\sim Al1-O2A
 with sigma of 0.02
 F10-C38 \\sim F10A-C38A
 with sigma of 0.02
 F11-C38 \\sim F11A-C38A
 with sigma of 0.02
 F12-C38 \\sim F12A-C38A
 with sigma of 0.02
 F13-C39 \\sim F13A-C39A
 with sigma of 0.02
 F14-C39 \\sim F14A-C39A
 with sigma of 0.02
 F15-C39 \\sim F15A-C39A
 with sigma of 0.02
 F16-C40 \\sim F16A-C40A
 with sigma of 0.02
 F17-C40 \\sim F17A-C40A
 with sigma of 0.02
 F18-C40 \\sim F18A-C40A
 with sigma of 0.02
 O2-C37 \\sim O2A-C37A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C37-C39 \\sim C37A-C39A
 with sigma of 0.02
 C37-C40 \\sim C37A-C40A
 with sigma of 0.02
 Al1-C37 \\sim Al1-C37A
 with sigma of 0.04
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F10-C37 \\sim F10A-C37A
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F11-C37 \\sim F11A-C37A
 with sigma of 0.04
 F12-C37 \\sim F12A-C37A
 with sigma of 0.04
 F13-F14 \\sim F13A-F14A
 with sigma of 0.04
 F13-F15 \\sim F13A-F15A
 with sigma of 0.04
 F13-C37 \\sim F13A-C37A
 with sigma of 0.04
 F14-F15 \\sim F14A-F15A
 with sigma of 0.04
 F14-C37 \\sim F14A-C37A
 with sigma of 0.04
 F15-C37 \\sim F15A-C37A
 with sigma of 0.04
 F16-F17 \\sim F16A-F17A
 with sigma of 0.04
 F16-F18 \\sim F16A-F18A
 with sigma of 0.04
 F16-C37 \\sim F16A-C37A
 with sigma of 0.04
 F17-F18 \\sim F17A-F18A
 with sigma of 0.04
 F17-C37 \\sim F17A-C37A
 with sigma of 0.04
 F18-C37 \\sim F18A-C37A
 with sigma of 0.04
 O2-C38 \\sim O2A-C38A
 with sigma of 0.04
 O2-C39 \\sim O2A-C39A
 with sigma of 0.04
 O2-C40 \\sim O2A-C40A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
B2 \\sim B2A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C23 \\sim C24: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
F40A \\sim F41A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
4. Others
 Sof(B2A)=Sof(P3A)=Sof(C17A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C21A)=1-FVAR(1)
 Sof(P3)=Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(B2)=FVAR(1)
 Sof(O5A)=Sof(C50A)=Sof(F37A)=Sof(F39A)=Sof(F38A)=Sof(C51A)=Sof(F42A)=
 Sof(F40A)=Sof(F41A)=Sof(C52A)=Sof(F45A)=Sof(F43A)=Sof(F44A)=1-FVAR(2)
 Sof(F37)=Sof(F38)=Sof(F39)=Sof(F40)=Sof(F41)=Sof(F42)=Sof(F43)=Sof(F44)=
 Sof(F45)=Sof(O5)=Sof(C50)=Sof(C51)=Sof(C52)=FVAR(2)
 Sof(O4A)=Sof(C45A)=Sof(C46A)=Sof(F29A)=Sof(F30A)=Sof(F28A)=Sof(C48A)=
 Sof(F36A)=Sof(F35A)=Sof(C47A)=Sof(F31A)=Sof(F32A)=Sof(F33A)=1-FVAR(3)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F35)=Sof(F36)=
 Sof(O4)=Sof(C45)=Sof(C46)=Sof(C47)=Sof(C48)=FVAR(3)
 Sof(C58A)=Sof(F55A)=Sof(F56A)=Sof(F57A)=Sof(C59A)=Sof(F58A)=Sof(F59A)=
 Sof(F60A)=Sof(C60A)=Sof(F61A)=Sof(F62A)=Sof(F63A)=1-FVAR(4)
 Sof(F55)=Sof(F56)=Sof(F57)=Sof(F58)=Sof(F59)=Sof(F60)=Sof(F61)=Sof(F62)=
 Sof(F63)=Sof(C58)=Sof(C59)=Sof(C60)=FVAR(4)
 Sof(C62A)=Sof(F64A)=Sof(F65A)=Sof(F66A)=Sof(C64A)=Sof(F70A)=Sof(F71A)=
 Sof(F72A)=Sof(C63A)=Sof(F67A)=Sof(F68A)=Sof(F69A)=1-FVAR(5)
 Sof(F64)=Sof(F65)=Sof(F66)=Sof(F67)=Sof(F68)=Sof(F69)=Sof(F70)=Sof(F71)=
 Sof(F72)=Sof(C62)=Sof(C63)=Sof(C64)=FVAR(5)
 Sof(O2A)=Sof(C37A)=Sof(C38A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(C39A)=
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(C40A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(6)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(O2)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=FVAR(6)
 Fixed Uiso: C23A(0.09) C21A(0.09) C46A(0.09) F30A(0.09) F36A(0.09) C40A(0.08)
5.a Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F), C18A(H18D,H18E,H18F), C23A(H23D,H23E,H23F), C22A(H22D,
 H22E,H22F), C24A(H24D,H24E,H24F)
5.b Idealised Me refined as rotating group:
 C2(H0AA,H1AA,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              42265
_olex2_submission_special_instructions 'No special instructions were received'