Structural CO2 capture preference of semiclathrate hydrate formed with tetra-n-butylammonium chloride
Muromachi, Sanehiro; Takeya, Satoshi; Alavi, Saman; Ripmeester, John A.; CrystEngComm  (2022) –; doi:10.1039/D2CE00598K

data_7244994
_publ_section_title
;
 Structural CO2 capture preference of semiclathrate hydrate formed with
 tetra-n-butylammonium chloride
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00598K
_journal_year                    2022
_chemical_formula_moiety         '(C16 H36 N) 0.61(C O2), 33.04(H2 O)'
_chemical_formula_sum            'C16.61 H102.08 Cl N O33.04'
_chemical_formula_weight         900.03
_space_group_crystal_system      tetragonal
_space_group_IT_number           84
_space_group_name_Hall           '-P 4c'
_space_group_name_H-M_alt        'P 42/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-05-21
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-05-23 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            5
_cell_length_a                   23.557(3)
_cell_length_b                   23.557(3)
_cell_length_c                   12.4259(16)
_cell_measurement_reflns_used    8463
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.38
_cell_volume                     6895.5(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.682
_diffrn_reflns_theta_min         2.045
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0518 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.9512.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       columnar
_exptl_crystal_F_000             2270
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         8422
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+4.9620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5953
_reflns_number_total             8422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00598k2.cif
_cod_data_source_block           st24
_cod_original_cell_volume        6895.4(19)
_cod_database_code               7244994
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.972
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C1A = N1-C1B = N1-C1C = N1-C1D
 1.46 with sigma of 0.02
 C1A-C2A = C2A-C3A = C3A-C4A
 1.53 with sigma of 0.02
 C1A-C3A = C2A-C4A
 2.5 with sigma of 0.02
 N1-C2A = N1-C2B = N1-C2C = N1-C2D
 2.44 with sigma of 0.02
 C1B-C2B = C2B-C3B = C3B-C4B
 1.53 with sigma of 0.02
 C1B-C3B = C2B-C4B
 2.5 with sigma of 0.02
 C1C-C2C = C2C-C3C = C3C-C4C
 1.53 with sigma of 0.02
 C1C-C3C = C2C-C4C
 2.5 with sigma of 0.02
 C1D-C2D = C2D-C3D = C3D-C4D
 1.53 with sigma of 0.02
 C1D-C3D = C2D-C4D
 2.5 with sigma of 0.02
 C1A-C1B = C1A-C1C = C1A-C1D = C1B-C1C = C1B-C1D = C1C-C1D
 2.4 with sigma of 0.02
 N2-C5A = N2-C5B = N2-C5C = N2-C5D
 1.46 with sigma of 0.02
 C5A-C6A = C6A-C7A = C7A-C8A
 1.53 with sigma of 0.02
 C5A-C7A = C6A-C8A
 2.5 with sigma of 0.02
 N2-C6A = N2-C6B = N2-C6C = N2-C6D
 2.44 with sigma of 0.02
 C5B-C6B = C6B-C7B = C7B-C8B
 1.53 with sigma of 0.02
 C5B-C7B = C6B-C8B
 2.5 with sigma of 0.02
 C5C-C6C = C6C-C7C = C7C-C8C
 1.53 with sigma of 0.02
 C5C-C7C = C6C-C8C
 2.5 with sigma of 0.02
 C5D-C6D = C6D-C7D = C7D-C8D
 1.53 with sigma of 0.02
 C5D-C7D = C6D-C8D
 2.5 with sigma of 0.02
 C5A-C5B = C5A-C5C = C5A-C5D = C5B-C5C = C5B-C5D = C5C-C5D
 2.4 with sigma of 0.02
 N22-C5A2 = N22-C5B2 = N22-C5C2 = N22-C5D2
 1.46 with sigma of 0.02
 C5A2-C6A2 = C6A2-C7A2 = C7A2-C8A2
 1.53 with sigma of 0.02
 C5A2-C7A2 = C6A2-C8A2
 2.5 with sigma of 0.02
 N22-C6A2 = N22-C6B2 = N22-C6C2 = N22-C6D2
 2.44 with sigma of 0.02
 C5B2-C6B2 = C6B2-C7B2 = C7B2-C8B2
 1.53 with sigma of 0.02
 C5B2-C7B2 = C6B2-C8B2
 2.5 with sigma of 0.02
 C5C2-C6C2 = C6C2-C7C2 = C7C2-C8C2
 1.53 with sigma of 0.02
 C5C2-C7C2 = C6C2-C8C2
 2.5 with sigma of 0.02
 C5D2-C6D2 = C6D2-C7D2 = C7D2-C8D2
 1.53 with sigma of 0.02
 C5D2-C7D2 = C6D2-C8D2
 2.5 with sigma of 0.02
 C5A2-C5B2 = C5A2-C5C2 = C5A2-C5D2 = C5B2-C5C2 = C5B2-C5D2 = C5C2-C5D2
 2.4 with sigma of 0.02
 C1M-O1M = C1M-O2M
 1.16 with sigma of 0.005
 O1M-O2M
 2.32 with sigma of 0.005
 C1M2-O1M2 = C1M2-O2M2
 1.16 with sigma of 0.005
 O1M2-O2M2
 2.32 with sigma of 0.005
 C1M3-O1M3 = C1M3-O2M3
 1.16 with sigma of 0.005
 O1M3-O2M3
 2.32 with sigma of 0.005
 C1M4-O1M4 = C1M4-O2M4
 1.16 with sigma of 0.005
 O1M4-O2M4
 2.32 with sigma of 0.005
 C1N-O1N = C1N-O2N
 1.16 with sigma of 0.005
 O1N-O2N
 2.32 with sigma of 0.005
 C1N2-O1N2 = C1N2-O2N2
 1.16 with sigma of 0.005
 O1N2-O2N2
 2.32 with sigma of 0.005
 C1N3-O1N3 = C1N3-O2N3
 1.16 with sigma of 0.005
 O1N3-O2N3
 2.32 with sigma of 0.005
 O01-H01A = O01-H01B = O01-H01C
 0.9 with sigma of 0.1
 O03-H03A = O03-H03B = O03-H03C
 0.9 with sigma of 0.1
 O04-H04A = O04-H04B = O04-H04C
 0.9 with sigma of 0.1
 O05-H05A = O05-H05B = O05-H05C
 0.9 with sigma of 0.1
 O06-H06A = O06-H06B = O06-H06C
 0.9 with sigma of 0.1
 O07-H07A = O07-H07B = O07-H07C = O07-H07D
 0.9 with sigma of 0.1
 O08-H08A = O08-H08B = O08-H08C = O08-H08D
 0.9 with sigma of 0.1
 O09-H09A = O09-H09B = O09-H09C = O09-H09D
 0.9 with sigma of 0.1
 O10-H10A = O10-H10B = O10-H10C = O10-H10D
 0.9 with sigma of 0.1
 O11-H11A = O11-H11B = O11-H11C
 0.9 with sigma of 0.1
 O12-H12
 0.9 with sigma of 0.1
 O13-H13A = O13-H13B = O13-H13C = O13-H13D
 0.9 with sigma of 0.1
 O14-H14A = O14-H14B = O14-H14C = O14-H14D
 0.9 with sigma of 0.1
 O15-H15A = O15-H15B = O15-H15C = O15-H15D
 0.9 with sigma of 0.1
 O17-H17A = O17-H17B = O17-H17C
 0.9 with sigma of 0.1
 O18-H18A = O18-H18B = O18-H18C
 0.9 with sigma of 0.1
 O19-H19A = O19-H19B = O19-H19C
 0.9 with sigma of 0.1
 O20-H20A = O20-H20B = O20-H20C = O20-H20D
 0.9 with sigma of 0.1
 O22-H22A = O22-H22B = O22-H22C = O22-H22D
 0.9 with sigma of 0.1
 O23-H23A = O23-H23B
 0.9 with sigma of 0.1
 O24-H24A = O24-H24B
 0.9 with sigma of 0.1
 O25-H25A = O25-H25B
 0.9 with sigma of 0.1
 O1A-H1A
 0.9 with sigma of 0.1
 OCL2-H2
 0.9 with sigma of 0.1
 OCL4-HCLA = OCL4-HCLB
 0.9 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B) = Uanis(C1C) = Uanis(C1D)
Uanis(C2A) = Uanis(C2B) = Uanis(C2C) = Uanis(C2D)
Uanis(C3A) = Uanis(C3B) = Uanis(C3C) = Uanis(C3D)
Uanis(C4A) = Uanis(C4B) = Uanis(C4C) = Uanis(C4D)
Uiso(N2) = Uiso(N22)
Uiso(C5A) = Uiso(C5B) = Uiso(C5C) = Uiso(C5D) = Uiso(C6A) = Uiso(C6B) =
Uiso(C6C) = Uiso(C6D)
Uiso(C5A) = Uiso(C7A) = Uiso(C7B) = Uiso(C7C) = Uiso(C7D) = Uiso(C8A) =
Uiso(C8B) = Uiso(C8C) = Uiso(C8D)
Uiso(C5A) = Uiso(C5A2) = Uiso(C5B2) = Uiso(C5C2) = Uiso(C5D2) = Uiso(C6A2) =
Uiso(C6B2) = Uiso(C6C2)
Uiso(C5A) = Uiso(C7A2) = Uiso(C7B2) = Uiso(C7C2) = Uiso(C7D2) = Uiso(C8A2) =
Uiso(C8B2) = Uiso(C8C2)
Uiso(C1M) = Uiso(C1M2) = Uiso(C1M3) = Uiso(C1M4)
Uiso(O1M) = Uiso(O1M2) = Uiso(O1M3) = Uiso(O1M4)
Uiso(O2M) = Uiso(O2M2) = Uiso(O2M3) = Uiso(O2M4)
Uiso(C1N) = Uiso(C1N2) = Uiso(C1N3)
Uiso(O1N) = Uiso(O1N2) = Uiso(O1N3)
Uiso(O2N) = Uiso(O2N2) = Uiso(O2N3)
4. Others
 Sof(N22)=Sof(C5A2)=Sof(H5AC)=Sof(H5AD)=Sof(C6A2)=Sof(H6AC)=Sof(H6AD)=
 Sof(C7A2)=Sof(H7AC)=Sof(H7AD)=Sof(C8A2)=Sof(H8AD)=Sof(H8AE)=Sof(H8AF)=
 Sof(C5B2)=Sof(H5BC)=Sof(H5BD)=Sof(C6B2)=Sof(H6BC)=Sof(H6BD)=Sof(C7B2)=
 Sof(H7BC)=Sof(H7BD)=Sof(C8B2)=Sof(H8BD)=Sof(H8BE)=Sof(H8BF)=Sof(C5C2)=
 Sof(H5CC)=Sof(H5CD)=Sof(C6C2)=Sof(H6CC)=Sof(H6CD)=Sof(C7C2)=Sof(H7CC)=
 Sof(H7CD)=Sof(C8C2)=Sof(H8CD)=Sof(H8CE)=Sof(H8CF)=Sof(C5D2)=Sof(H5DC)=
 Sof(H5DD)=Sof(C6D2)=Sof(H6DC)=Sof(H6DD)=Sof(C7D2)=Sof(H7DC)=Sof(H7DD)=
 Sof(C8D2)=Sof(H8DD)=Sof(H8DE)=Sof(H8DF)=0.125*(1-FVAR(2))
 Sof(N2)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C5B)=Sof(H5BA)=
 Sof(H5BB)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(C6C)=Sof(H6CA)=
 Sof(H6CB)=Sof(C7C)=Sof(H7CA)=Sof(H7CB)=Sof(C8C)=Sof(H8CA)=Sof(H8CB)=Sof(H8CC)=
 Sof(C5D)=Sof(H5DA)=Sof(H5DB)=Sof(C6D)=Sof(H6DA)=Sof(H6DB)=Sof(C7D)=Sof(H7DA)=
 Sof(H7DB)=Sof(C8D)=Sof(H8DA)=Sof(H8DB)=Sof(H8DC)=0.125*FVAR(2)
 Sof(C1M)=Sof(O1M)=Sof(O2M)=0.5*FVAR(3)
 Sof(C1M2)=Sof(O1M2)=Sof(O2M2)=0.5*FVAR(4)
 Sof(C1M3)=Sof(O1M3)=Sof(O2M3)=0.5*FVAR(5)
 Sof(C1M4)=Sof(O1M4)=Sof(O2M4)=0.5*FVAR(6)
 Sof(C1N)=Sof(O1N)=Sof(O2N)=0.25*FVAR(7)
 Sof(C1N2)=Sof(O1N2)=Sof(O2N2)=0.25*FVAR(8)
 Sof(C1N3)=Sof(O1N3)=Sof(O2N3)=0.25*FVAR(9)
 Sof(OCL2)=0.5*(1-FVAR(10))
 Sof(H2)=0.25*(1-FVAR(10))
 Sof(Cl2)=0.5*FVAR(10)
 Sof(Cl1)=Sof(OCL1)=0.5*FVAR(11)
 Sof(OCL3)=Sof(Cl3)=0.5*FVAR(12)
 Sof(OLL1)=Sof(OLL3)=0.5*FVAR(13)
 Fixed Sof: HCLA(0.25) HCLB(0.25) H01A(0.25) H01B(0.25) H01C(0.25) H03A(0.25)
 H03B(0.25) H03C(0.25) H04A(0.5) H04B(0.5) H04C(0.5) H05A(0.25) H05B(0.25)
 H05C(0.25) H06A(0.25) H06B(0.25) H06C(0.25) H07A(0.5) H07B(0.5) H07C(0.5)
 H07D(0.5) H08A(0.5) H08B(0.5) H08C(0.5) H08D(0.5) H09A(0.5) H09B(0.5)
 H09C(0.5) H09D(0.5) H10A(0.5) H10B(0.5) H10C(0.5) H10D(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) H12(0.125) H13A(0.5) H13B(0.5) H13C(0.5) H13D(0.5)
 H14A(0.5) H14B(0.5) H14C(0.5) H14D(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 H15D(0.5) H17A(0.25) H17B(0.25) H17C(0.25) H18A(0.25) H18B(0.25) H18C(0.25)
 H19A(0.5) H19B(0.5) H19C(0.5) H20A(0.5) H20B(0.5) H20C(0.5) H20D(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) H22D(0.5) H23A(0.25) H23B(0.25) H24A(0.5)
 H24B(0.5) H25A(0.5) H25B(0.5) O1A(0.5) H1A(0.5) O2A(0.5) N1(0.5) C1A(0.5)
 H1AA(0.5) H1AB(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5)
 C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C2B(0.5)
 H2BA(0.5) H2BB(0.5) C3B(0.5) H3BA(0.5) H3BB(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5)
 H4BC(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C2C(0.5) H2CA(0.5) H2CB(0.5) C3C(0.5)
 H3CA(0.5) H3CB(0.5) C4C(0.5) H4CA(0.5) H4CB(0.5) H4CC(0.5) C1D(0.5) H1DA(0.5)
 H1DB(0.5) C2D(0.5) H2DA(0.5) H2DB(0.5) C3D(0.5) H3DA(0.5) H3DB(0.5) C4D(0.5)
 H4DA(0.5) H4DB(0.5) H4DC(0.5) ON2(0.125)
 Fixed Uiso: OCL3(0.04) OLL1(0.04) H2(0.04) HCLA(0.04) HCLB(0.04) H01A(0.04)
 H01B(0.04) H03A(0.04) H03B(0.04) H03C(0.04) H04A(0.04) H04B(0.04) H04C(0.04)
 H05A(0.04) H05B(0.04) H05C(0.04) H06A(0.04) H06B(0.04) H06C(0.04) H07A(0.04)
 H07B(0.04) H07C(0.04) H07D(0.04) H08A(0.04) H08B(0.04) H08C(0.04) H08D(0.04)
 H09A(0.04) H09B(0.04) H09C(0.04) H09D(0.04) H10A(0.04) H10B(0.04) H10C(0.04)
 H10D(0.04) H11A(0.04) H11B(0.04) H11C(0.04) H12(0.04) H13A(0.04) H13B(0.04)
 H13C(0.04) H13D(0.04) H14A(0.04) H14B(0.04) H14C(0.04) H14D(0.04) H15A(0.04)
 H15B(0.04) H15C(0.04) H15D(0.04) H17A(0.04) H17B(0.04) H17C(0.04) H18A(0.04)
 H18B(0.04) H18C(0.04) H19A(0.04) H19B(0.04) H19C(0.04) H20A(0.04) H20B(0.04)
 H20C(0.04) H20D(0.04) H22A(0.04) H22B(0.04) H22C(0.04) H22D(0.04) H23A(0.04)
 H23B(0.04) H24A(0.04) H24B(0.04) H25A(0.04) H25B(0.04) H1A(0.04) C8D2(0.04)
 C1M(0.04) O1M(0.04) O2M(0.04) C1M2(0.04) O1M2(0.04) O2M2(0.04) C1M3(0.04)
 O1M3(0.04) O2M3(0.04) C1M4(0.04) O1M4(0.04) O2M4(0.04) C1N(0.04) O1N(0.04)
 O2N(0.04) C1N2(0.04) O1N2(0.04) O2N2(0.04) C1N3(0.04) O1N3(0.04) O2N3(0.04)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C1B(H1BA,H1BB), C2B(H2BA,
 H2BB), C3B(H3BA,H3BB), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB),
 C1D(H1DA,H1DB), C2D(H2DA,H2DB), C3D(H3DA,H3DB), C5A(H5AA,H5AB), C6A(H6AA,H6AB),
  C7A(H7AA,H7AB), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB), C5C(H5CA,
 H5CB), C6C(H6CA,H6CB), C7C(H7CA,H7CB), C5D(H5DA,H5DB), C6D(H6DA,H6DB),
 C7D(H7DA,H7DB), C5A2(H5AC,H5AD), C6A2(H6AC,H6AD), C7A2(H7AC,H7AD), C5B2(H5BC,
 H5BD), C6B2(H6BC,H6BD), C7B2(H7BC,H7BD), C5C2(H5CC,H5CD), C6C2(H6CC,H6CD),
 C7C2(H7CC,H7CD), C5D2(H5DC,H5DD), C6D2(H6DC,H6DD), C7D2(H7DC,H7DD)
5.b Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,H4BC), C4C(H4CA,H4CB,H4CC), C4D(H4DA,H4DB,
 H4DC), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C8C(H8CA,H8CB,H8CC), C8D(H8DA,
 H8DB,H8DC), C8A2(H8AD,H8AE,H8AF), C8B2(H8BD,H8BE,H8BF), C8C2(H8CD,H8CE,H8CF),
 C8D2(H8DD,H8DE,H8DF)
;
_shelx_res_checksum              41081
_olex2_submission_special_instructions 'No special instructions were received'