High-affinity single and double helical pseudofoldaxanes with cationic guests.
Zhong, Yulong; Sobiech, Thomas A.; Kauffmann, Brice; Song, Bo; Li, Xiaopeng; Ferrand, Yann; Huc, Ivan; Gong, Bing; Chemical science 14 (2023) 4759–4768; doi:10.1039/d3sc00524k

data_1568764
_publ_section_title
;
 High-affinity single and double helical pseudofoldaxanes with cationic
 guests.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4759
_journal_page_last               4768
_journal_paper_doi               10.1039/d3sc00524k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'7(F6 P), 2(C183 H139 N16 O60), 2(C24 H8 N2), 2(C17 H8 N2), 6(O)'
_chemical_formula_sum            'C448 H312 F42 N40 O126 P7'
_chemical_formula_weight         9286.15
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-08-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-13 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.771(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.464(2)
_cell_length_b                   37.476(2)
_cell_length_c                   43.380(2)
_cell_measurement_reflns_used    14755
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      37.6930
_cell_measurement_theta_min      1.8110
_cell_volume                     66431(6)
_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)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  Eiger1M
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Osmic Varimax HF'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            130917
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        44.602
_diffrn_reflns_theta_max         44.602
_diffrn_reflns_theta_min         1.802
_diffrn_source                   'Rigaku rotating anode FRX'
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53753
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    0.928
_exptl_crystal_description       needle
_exptl_crystal_F_000             19084
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0000000(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2894
_refine_ls_number_reflns         25468
_refine_ls_number_restraints     11840
_refine_ls_restrained_S_all      1.546
_refine_ls_R_factor_all          0.2999
_refine_ls_R_factor_gt           0.2210
_refine_ls_shift/su_max          2.283
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5107
_refine_ls_wR_factor_ref         0.5612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9754
_reflns_number_total             25468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00524k2.cif
_cod_data_source_block           16m2para_sq
_cod_depositor_comments
'Adding full bibliography for 1568763--1568764.cif.'
_cod_original_cell_volume        66430(6)
_cod_database_code               1568764
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 C1_1-C2_1 = C4_1-C5_1 = C5_1-C6_1
 1.37 with sigma of 0.02
 C1_1-C6_1
 1.38 with sigma of 0.02
 C2_1-C3_1 = C3_1-C4_1
 1.36 with sigma of 0.02
 C1_2-C2_2 = C4_2-C5_2 = C5_2-C6_2
 1.37 with sigma of 0.02
 C1_2-C6_2
 1.38 with sigma of 0.02
 C2_2-C3_2 = C3_2-C4_2
 1.36 with sigma of 0.02
 C1_3-C2_3 = C4_3-C5_3 = C5_3-C6_3
 1.37 with sigma of 0.02
 C1_3-C6_3
 1.38 with sigma of 0.02
 C2_3-C3_3 = C3_3-C4_3
 1.36 with sigma of 0.02
 C1_4-C2_4 = C4_4-C5_4 = C5_4-C6_4
 1.37 with sigma of 0.02
 C1_4-C6_4
 1.38 with sigma of 0.02
 C2_4-C3_4 = C3_4-C4_4
 1.36 with sigma of 0.02
 C1_5-C2_5 = C4_5-C5_5 = C5_5-C6_5
 1.37 with sigma of 0.02
 C1_5-C6_5
 1.38 with sigma of 0.02
 C2_5-C3_5 = C3_5-C4_5
 1.36 with sigma of 0.02
 C1_6-C2_6 = C4_6-C5_6 = C5_6-C6_6
 1.37 with sigma of 0.02
 C1_6-C6_6
 1.38 with sigma of 0.02
 C2_6-C3_6 = C3_6-C4_6
 1.36 with sigma of 0.02
 C1_7-C2_7 = C4_7-C5_7 = C5_7-C6_7
 1.37 with sigma of 0.02
 C1_7-C6_7
 1.38 with sigma of 0.02
 C2_7-C3_7 = C3_7-C4_7
 1.36 with sigma of 0.02
 C1_8-C2_8 = C4_8-C5_8 = C5_8-C6_8
 1.37 with sigma of 0.02
 C1_8-C6_8
 1.38 with sigma of 0.02
 C2_8-C3_8 = C3_8-C4_8
 1.36 with sigma of 0.02
 C1_9-C2_9 = C4_9-C5_9 = C5_9-C6_9
 1.37 with sigma of 0.02
 C1_9-C6_9
 1.38 with sigma of 0.02
 C2_9-C3_9 = C3_9-C4_9
 1.36 with sigma of 0.02
 C1_10-C2_10 = C4_10-C5_10 = C5_10-C6_10
 1.37 with sigma of 0.02
 C1_10-C6_10
 1.38 with sigma of 0.02
 C2_10-C3_10 = C3_10-C4_10
 1.36 with sigma of 0.02
 C1_11-C2_11 = C4_11-C5_11 = C5_11-C6_11
 1.37 with sigma of 0.02
 C1_11-C6_11
 1.38 with sigma of 0.02
 C2_11-C3_11 = C3_11-C4_11
 1.36 with sigma of 0.02
 C1_12-C2_12 = C4_12-C5_12 = C5_12-C6_12
 1.37 with sigma of 0.02
 C1_12-C6_12
 1.38 with sigma of 0.02
 C2_12-C3_12 = C3_12-C4_12
 1.36 with sigma of 0.02
 C1_13-C2_13 = C4_13-C5_13 = C5_13-C6_13
 1.37 with sigma of 0.02
 C1_13-C6_13
 1.38 with sigma of 0.02
 C2_13-C3_13 = C3_13-C4_13
 1.36 with sigma of 0.02
 C1_14-C2_14 = C4_14-C5_14 = C5_14-C6_14
 1.37 with sigma of 0.02
 C1_14-C6_14
 1.38 with sigma of 0.02
 C2_14-C3_14 = C3_14-C4_14
 1.36 with sigma of 0.02
 C1_15-C2_15 = C4_15-C5_15 = C5_15-C6_15
 1.37 with sigma of 0.02
 C1_15-C6_15
 1.38 with sigma of 0.02
 C2_15-C3_15 = C3_15-C4_15
 1.36 with sigma of 0.02
 C1_16-C2_16 = C4_16-C5_16 = C5_16-C6_16
 1.37 with sigma of 0.02
 C1_16-C6_16
 1.38 with sigma of 0.02
 C2_16-C3_16 = C3_16-C4_16
 1.36 with sigma of 0.02
 C1_17-C2_17 = C4_17-C5_17 = C5_17-C6_17
 1.37 with sigma of 0.02
 C1_17-C6_17
 1.38 with sigma of 0.02
 C2_17-C3_17 = C3_17-C4_17
 1.36 with sigma of 0.02
 N1_18-C1_18 = N1_18-C5_18
 1.33 with sigma of 0.02
 C1_21-C2_21 = C4_21-C5_21
 1.38 with sigma of 0.02
 C2_21-C3_21 = C3_21-C4_21
 1.37 with sigma of 0.02
 C1_18-C2_18 = C4_18-C5_18
 1.38 with sigma of 0.02
 C2_18-C3_18 = C3_18-C4_18
 1.37 with sigma of 0.02
 N1_19-C1_19 = N1_19-C5_19
 1.33 with sigma of 0.02
 C1_19-C2_19 = C4_19-C5_19
 1.38 with sigma of 0.02
 C2_19-C3_19 = C3_19-C4_19
 1.37 with sigma of 0.02
 N1_21-C1_21 = N1_21-C5_21
 1.33 with sigma of 0.02
 C1_20-C2_20 = C4_20-C5_20
 1.38 with sigma of 0.02
 N1_20-C1_20 = N1_20-C5_20
 1.33 with sigma of 0.02
 C2_20-C3_20 = C3_20-C4_20
 1.37 with sigma of 0.02
 C4-C122 = C130-C122 = C163-C130 = C253-C163 = C253-C207 = C207-C182 = C182-C070
 1.54 with sigma of 0.02
 C3-C257
 1.54 with sigma of 0.02
 O061-C287
 1.45 with sigma of 0.02
 O208-C3
 1.45 with sigma of 0.02
 C259-C1
 1.54 with sigma of 0.02
 C7-C166 = C303-C166
 1.54 with sigma of 0.02
 C7-C160 = C7-C179
 1.54 with sigma of 0.02
 O202-C8 = O202-C293
 1.45 with sigma of 0.02
 C293-C26
 1.54 with sigma of 0.02
 O204-C1_13
 1.45 with sigma of 0.02
 O037-C195
 1.45 with sigma of 0.02
 C83-C19
 1.54 with sigma of 0.02
 O062-C3_14
 1.45 with sigma of 0.02
 C19-C20
 1.54 with sigma of 0.02
 C31-C12
 1.54 with sigma of 0.02
 C20-C233
 1.54 with sigma of 0.02
 O062-C12
 1.45 with sigma of 0.02
 C11-C111
 1.54 with sigma of 0.02
 O271-C286
 1.54 with sigma of 0.02
 C296-C104
 1.54 with sigma of 0.02
 C286-C277
 1.54 with sigma of 0.02
 C104-C11
 1.54 with sigma of 0.02
 C183-O013
 1.54 with sigma of 0.02
 C36-C173
 1.54 with sigma of 0.02
 O14-C295 = C295-C123 = C157-C123
 1.54 with sigma of 0.02
 O013-C16
 2.8 with sigma of 0.02
 C183-C16
 1.54 with sigma of 0.02
 C83-C15
 1.54 with sigma of 0.02
 C1_11-C3_11 = C3_11-C5_11 = C4_11-C6_11
 2.37 with sigma of 0.04
 C1_16-C5_16
 2.38 with sigma of 0.04
 C1_8-C5_8
 2.38 with sigma of 0.04
 C2_13-C4_13
 2.36 with sigma of 0.04
 C1_7-C3_7 = C3_7-C5_7 = C4_7-C6_7
 2.37 with sigma of 0.04
 C2_9-C4_9
 2.36 with sigma of 0.04
 C1_12-C5_12
 2.38 with sigma of 0.04
 C1_15-C3_15 = C3_15-C5_15 = C4_15-C6_15
 2.37 with sigma of 0.04
 C2_17-C4_17
 2.36 with sigma of 0.04
 C1_6-C5_6
 2.38 with sigma of 0.04
 C2_7-C4_7
 2.36 with sigma of 0.04
 C1_9-C3_9 = C3_9-C5_9 = C4_9-C6_9
 2.37 with sigma of 0.04
 C1_10-C5_10
 2.38 with sigma of 0.04
 C2_11-C4_11
 2.36 with sigma of 0.04
 C1_13-C3_13 = C3_13-C5_13 = C4_13-C6_13
 2.37 with sigma of 0.04
 C1_14-C5_14
 2.38 with sigma of 0.04
 C2_15-C4_15
 2.36 with sigma of 0.04
 C1_17-C3_17 = C3_17-C5_17 = C4_17-C6_17
 2.37 with sigma of 0.04
 C2_6-C4_6
 2.36 with sigma of 0.04
 C1_7-C5_7
 2.38 with sigma of 0.04
 C1_8-C3_8 = C3_8-C5_8 = C4_8-C6_8
 2.37 with sigma of 0.04
 C2_8-C4_8
 2.36 with sigma of 0.04
 C1_9-C5_9
 2.38 with sigma of 0.04
 C1_10-C3_10 = C3_10-C5_10 = C4_10-C6_10
 2.37 with sigma of 0.04
 C2_10-C4_10
 2.36 with sigma of 0.04
 C1_11-C5_11
 2.38 with sigma of 0.04
 C1_12-C3_12 = C3_12-C5_12 = C4_12-C6_12
 2.37 with sigma of 0.04
 C2_12-C4_12
 2.36 with sigma of 0.04
 C1_13-C5_13
 2.38 with sigma of 0.04
 C1_14-C3_14 = C3_14-C5_14 = C4_14-C6_14
 2.37 with sigma of 0.04
 C2_14-C4_14
 2.36 with sigma of 0.04
 C1_15-C5_15
 2.38 with sigma of 0.04
 C1_16-C3_16 = C3_16-C5_16 = C4_16-C6_16
 2.37 with sigma of 0.04
 C2_16-C4_16
 2.36 with sigma of 0.04
 C1_17-C5_17
 2.38 with sigma of 0.04
 C1_1-C3_1 = C3_1-C5_1 = C4_1-C6_1
 2.37 with sigma of 0.04
 C1_1-C5_1
 2.38 with sigma of 0.04
 C2_1-C4_1
 2.36 with sigma of 0.04
 C1_2-C3_2 = C3_2-C5_2 = C4_2-C6_2
 2.37 with sigma of 0.04
 C1_2-C5_2
 2.38 with sigma of 0.04
 C2_2-C4_2
 2.36 with sigma of 0.04
 C1_3-C3_3 = C3_3-C5_3 = C4_3-C6_3
 2.37 with sigma of 0.04
 C1_3-C5_3
 2.38 with sigma of 0.04
 C2_3-C4_3
 2.36 with sigma of 0.04
 C1_4-C3_4 = C3_4-C5_4 = C4_4-C6_4
 2.37 with sigma of 0.04
 C1_4-C5_4
 2.38 with sigma of 0.04
 C2_4-C4_4
 2.36 with sigma of 0.04
 C1_5-C3_5 = C3_5-C5_5 = C4_5-C6_5
 2.37 with sigma of 0.04
 C1_5-C5_5
 2.38 with sigma of 0.04
 C2_5-C4_5
 2.36 with sigma of 0.04
 C1_6-C3_6 = C3_6-C5_6 = C4_6-C6_6
 2.37 with sigma of 0.04
 C2_19-C4_19
 2.35 with sigma of 0.04
 C2_18-C4_18
 2.35 with sigma of 0.04
 C3_19-C5_19
 2.37 with sigma of 0.04
 N1_21-C2_21
 2.4 with sigma of 0.04
 N1_21-C4_21
 2.39 with sigma of 0.04
 C1_21-C3_21
 2.36 with sigma of 0.04
 C2_21-C4_21
 2.35 with sigma of 0.04
 C3_21-C5_21
 2.37 with sigma of 0.04
 N1_18-C4_18
 2.39 with sigma of 0.04
 N1_19-C2_19
 2.4 with sigma of 0.04
 N1_18-C2_18
 2.4 with sigma of 0.04
 C1_18-C3_18
 2.36 with sigma of 0.04
 C3_18-C5_18
 2.37 with sigma of 0.04
 N1_19-C4_19
 2.39 with sigma of 0.04
 C1_19-C3_19
 2.36 with sigma of 0.04
 C2_20-C4_20
 2.35 with sigma of 0.04
 N1_20-C2_20
 2.4 with sigma of 0.04
 N1_20-C4_20
 2.39 with sigma of 0.04
 C1_20-C3_20
 2.36 with sigma of 0.04
 C3_20-C5_20
 2.37 with sigma of 0.04
2. Restrained planarity
 with sigma of 0.1
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
4. Rigid body (RIGU) restrains
 C1_15, C2_15, C3_15, C4_15, C5_15, C6_15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_7, C2_7, C3_7, C4_7, C5_7, C6_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_3, C2_3, C3_3, C4_3, C5_3, C6_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_11, C2_11, C3_11, C4_11, C5_11, C6_11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_5, C2_5, C3_5, C4_5, C5_5, C6_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_9, C2_9, C3_9, C4_9, C5_9, C6_9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_13, C2_13, C3_13, C4_13, C5_13, C6_13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_17, C2_17, C3_17, C4_17, C5_17, C6_17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_4, C2_4, C3_4, C4_4, C5_4, C6_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_6, C2_6, C3_6, C4_6, C5_6, C6_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_8, C2_8, C3_8, C4_8, C5_8, C6_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_10, C2_10, C3_10, C4_10, C5_10, C6_10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_12, C2_12, C3_12, C4_12, C5_12, C6_12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_14, C2_14, C3_14, C4_14, C5_14, C6_14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_16, C2_16, C3_16, C4_16, C5_16, C6_16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_19, C1_19, C2_19, C3_19, C4_19, C5_19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_18, C1_18, C2_18, C3_18, C4_18, C5_18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_21, C1_21, C2_21, C3_21, C4_21, C5_21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_20, C1_20, C2_20, C3_20, C4_20, C5_20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C293, O202, C8, C26, C142, O007
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C157, C295, C212
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C83, C233, C160, C7, C179, C166, C303, O197
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C122, C163, C130
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C122, C163, C130, C253, C207
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F121, F102, F224, F153, F169, F217, P004
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C157, C295, O14, C212, O009
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C183, O013
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C252(H252), C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C086(H08A,H08B), C140(H14A,H14B), C154(H15A,H15B), C223(H22A,H22B), C232(H23A,
 H23B), C244(H24A,H24B), C303(H30A,H30B), C166(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 N017(H017), N022(H022), N024(H024), N026(H026), N027(H027), N028(H028),
 N031(H031), N041(H041), N050(H050), N064(H064), N085(H085), N113(H113),
 N117(H117), N130(H130), N288(H288), N8(H8), C1(H1), C5(H5), C2(H2), C6(H6),
 C3(H3), C1(H1), C4(H4), C1(H1), C4(H4), C1(H1), C4(H4), C1(H1), C4(H4), C1(H1),
  C4(H4), C6(H6), C3(H3), C6(H6), C3(H3), C5(H5), C2(H2), C5(H5), C2(H2),
 C5(H5), C2(H2), C5(H5), C2(H2), C5(H5), C2(H2), C5(H5), C2(H2), C5(H5), C2(H2),
  C5(H5), C2(H2), C5(H5), C2(H2), C4(H4), C1(H1), C5(H5), C2(H2), C4(H4),
 C1(H1), C5(H5), C2(H2), C4(H4), C1(H1), C5(H5), C2(H2), C4(H4), C1(H1), C5(H5),
  C2(H2)
5.d Idealised Me refined as rotating group:
 C087(H08C,H08D,H08E), C110(H11A,H11B,H11C), C187(H18A,H18B,H18C), C191(H19A,
 H19B,H19C), C199(H19D,H19E,H19F), C214(H21A,H21B,H21C), C228(H22C,H22D,H22E),
 C235(H23C,H23D,H23E), C251(H25A,H25B,H25C), C260(H26A,H26B,H26C), C261(H26D,
 H26E,H26F), C264(H26G,H26H,H26I), C272(H27A,H27B,H27C), C274(H27D,H27E,H27F),
 C284(H28A,H28B,H28C), C289(H28D,H28E,H28F), C43(H43A,H43B,H43C), C113(H11D,
 H11E,H11F), C84(H84A,H84B,H84C), C2(H2A,H2B,H2C), C46(H46A,H46B,H46C),
 C160(H16C,H16D,H16E), C179(H17A,H17B,H17C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              98174
_shelx_fab_checksum              62116
_olex2_submission_special_instructions 'No special instructions were received'