Right-Handed Helical Foldamers Consisting of De Novo d-AApeptides.
Teng, Peng; Ma, Ning; Cerrato, Darrell Cole; She, Fengyu; Odom, Timothy; Wang, Xiang; Ming, Li-June; van der Vaart, Arjan; Wojtas, Lukasz; Xu, Hai; Cai, Jianfeng; Journal of the American Chemical Society 139 (2017) 7363–7369; doi:10.1021/jacs.7b03007

data_4126041
_publ_section_title
;
 Right-Handed Helical Foldamers Consisting of De Novo d-AApeptides.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7363
_journal_page_last               7369
_journal_paper_doi               10.1021/jacs.7b03007
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety
'3(C106 H127 Cl4 N19 O23 S4), 7.17(C2 H3 N), 4.75(C4 H8 O)'
_chemical_formula_sum            'C351.35 H440.52 Cl12 N64.17 O73.75 S12'
_chemical_formula_weight         7552.87
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                79.205(2)
_cell_angle_beta                 81.6820(10)
_cell_angle_gamma                88.126(2)
_cell_formula_units_Z            1
_cell_length_a                   16.2209(4)
_cell_length_b                   16.8670(5)
_cell_length_c                   36.8707(9)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.5
_cell_measurement_theta_min      2.75
_cell_volume                     9804.8(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            122267
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.360
_diffrn_reflns_theta_min         2.723
_diffrn_source                   'INCOATEC Imus micro-focus source'
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.5853
_exptl_absorpt_correction_T_min  0.3754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, 2016'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       plate
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 11418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.126(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4694
_refine_ls_number_reflns         61773
_refine_ls_number_restraints     587
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0748
_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^)+(0.1089P)^2^+3.2246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2260
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    0.746
_reflns_Friedel_fraction_max     0.726
_reflns_number_gt                39957
_reflns_number_total             61773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b03007_si_003.cif
_cod_data_source_block           g_008_3_0m
_cod_depositor_comments
'Adding full bibliography for 4126041--4126043.cif.'
_cod_database_code               4126041
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.674
_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, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H4_19-HE2_44$1
 -2.2 with sigma of 0.02
 H4_19-HD2_44$1
 -2.2 with sigma of 0.02
 H15A_55$3-HDC_29
 -2.2 with sigma of 0.02
 H15B_58$4-HA_48
 -2.2 with sigma of 0.02
 O11_50-C12_50
 O11_54-C12_54
 O11_55-C12_55
 O11_56-C12_56
 O11_57-C12_57
 O11_58-C12_58
 O11_59-C12_59
 O11_60-C12_60
 O11_61-C12_61
 1.43 with sigma of 0.02
 O11_50-C15_50
 O11_54-C15_54
 O11_55-C15_55
 O11_56-C15_56
 O11_57-C15_57
 O11_58-C15_58
 O11_59-C15_59
 O11_60-C15_60
 O11_61-C15_61
 1.43 with sigma of 0.02
 C12_50-C13_50
 C12_54-C13_54
 C12_55-C13_55
 C12_56-C13_56
 C12_57-C13_57
 C12_58-C13_58
 C12_59-C13_59
 C12_60-C13_60
 C12_61-C13_61
 1.51 with sigma of 0.02
 C13_50-C14_50
 C13_54-C14_54
 C13_55-C14_55
 C13_56-C14_56
 C13_57-C14_57
 C13_58-C14_58
 C13_59-C14_59
 C13_60-C14_60
 C13_61-C14_61
 1.51 with sigma of 0.02
 C14_50-C15_50
 C14_54-C15_54
 C14_55-C15_55
 C14_56-C15_56
 C14_57-C15_57
 C14_58-C15_58
 C14_59-C15_59
 C14_60-C15_60
 C14_61-C15_61
 1.51 with sigma of 0.02
 C202_49-C203_49
 C202_51-C203_51
 C202_52-C203_52
 C202_53-C203_53
 C202_62-C203_62
 C202_63-C203_63
 C202_64-C203_64
 C202_65-C203_65
 C202_66-C203_66
 C202_67-C203_67
 C202_68-C203_68
 1.45 with sigma of 0.001
 N201_49-C202_49
 N201_51-C202_51
 N201_52-C202_52
 N201_53-C202_53
 N201_62-C202_62
 N201_63-C202_63
 N201_64-C202_64
 N201_65-C202_65
 N201_66-C202_66
 N201_67-C202_67
 N201_68-C202_68
 1.15 with sigma of 0.001
 CG_35-CB_35 = CB_38-C210_38 = CG_38-CB_38 = CG_41-CB_41 = CG_44-CB_44 = CG_47-
 CB_47 = CB_19-C204_19 = CB_19-C1_19 = CG_19-CB_19 = CG_22-CB_22 = CG_25-CB_25 =
  CG_28-CB_28 = CG_31-CB_31 = CG_3-CB_3 = CG_6-CB_6 = CG_9-CB_9 = CG_12-CB_12 =
 CG_15-CB_15
 1.51 with sigma of 0.02
 H14B_54$2-H8_29
 -2.2 with sigma of 0.02
 H14B_54$2-H9_29
 -2.2 with sigma of 0.02
 C12_50-C15_50
 C12_54-C15_54
 C12_55-C15_55
 C12_56-C15_56
 C12_57-C15_57
 C12_58-C15_58
 C12_59-C15_59
 C12_60-C15_60
 C12_61-C15_61
 2.31 with sigma of 0.04
 O11_50-C13_50
 O11_54-C13_54
 O11_55-C13_55
 O11_56-C13_56
 O11_57-C13_57
 O11_58-C13_58
 O11_59-C13_59
 O11_60-C13_60
 O11_61-C13_61
 2.33 with sigma of 0.04
 C12_50-C14_50
 C12_54-C14_54
 C12_55-C14_55
 C12_56-C14_56
 C12_57-C14_57
 C12_58-C14_58
 C12_59-C14_59
 C12_60-C14_60
 C12_61-C14_61
 2.34 with sigma of 0.04
 C13_50-C15_50
 C13_54-C15_54
 C13_55-C15_55
 C13_56-C15_56
 C13_57-C15_57
 C13_58-C15_58
 C13_59-C15_59
 C13_60-C15_60
 C13_61-C15_61
 2.34 with sigma of 0.04
 O11_50-C14_50
 O11_54-C14_54
 O11_55-C14_55
 O11_56-C14_56
 O11_57-C14_57
 O11_58-C14_58
 O11_59-C14_59
 O11_60-C14_60
 O11_61-C14_61
 2.31 with sigma of 0.04
 N201_49-C203_49
 N201_51-C203_51
 N201_52-C203_52
 N201_53-C203_53
 N201_62-C203_62
 N201_63-C203_63
 N201_64-C203_64
 N201_65-C203_65
 N201_66-C203_66
 N201_67-C203_67
 N201_68-C203_68
 2.6 with sigma of 0.001
 CB_19-C204_19 \\sim C1_19-CB_19 \\sim CG_19-CB_19
 with sigma of 0.02
 C6_19-CB_19 \\sim CB_19-C2_19
 with sigma of 0.02
3. Restrained planarity
 C6_19, C1_19, C2_19, CB_19
 with sigma of 0.1
4. Rigid bond restraints
 N201_49, C202_49, C203_49
 N201_51, C202_51, C203_51
 N201_52, C202_52, C203_52
 N201_53, C202_53, C203_53
 N201_62, C202_62, C203_62
 N201_63, C202_63, C203_63
 N201_64, C202_64, C203_64
 N201_65, C202_65, C203_65
 N201_66, C202_66, C203_66
 N201_67, C202_67, C203_67
 N201_68, C202_68, C203_68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
CB_38 \\sim CG_38 \\sim CD2_38 \\sim CE2_38 \\sim CZ_38 \\sim CE1_38 \\sim
CD1_38: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
CB_19 \\sim CG_19 \\sim CD1_19 \\sim CE1_19 \\sim CZ_19 \\sim CE2_19 \\sim
CD2_19: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C204_19 \\sim C205_19 \\sim C206_19 \\sim C207_19 \\sim C208_19 \\sim C209_19:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C12_57 \\sim C206_19: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
O11_50 \\sim C12_50 \\sim C13_50 \\sim C14_50 \\sim C15_50 \\sim O11_54 \\sim
C12_54 \\sim C13_54 \\sim C14_54 \\sim C15_54 \\sim O11_55 \\sim C12_55 \\sim
C13_55 \\sim C14_55 \\sim C15_55 \\sim O11_56 \\sim C12_56 \\sim C13_56 \\sim
C14_56 \\sim C15_56 \\sim O11_57 \\sim C12_57 \\sim C13_57 \\sim C14_57 \\sim
C15_57 \\sim O11_58 \\sim C12_58 \\sim C13_58 \\sim C14_58 \\sim C15_58 \\sim
O11_59 \\sim C12_59 \\sim C13_59 \\sim C14_59 \\sim C15_59 \\sim O11_60 \\sim
C12_60 \\sim C13_60 \\sim C14_60 \\sim C15_60 \\sim O11_61 \\sim C12_61 \\sim
C13_61 \\sim C14_61 \\sim C15_61: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
CB_19 \\sim C1_19 \\sim C2_19 \\sim C3_19 \\sim C4_19 \\sim C5_19 \\sim C6_19
\\sim CD2_19: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N201_49 \\sim C202_49 \\sim C203_49 \\sim N201_51 \\sim C202_51 \\sim C203_51
\\sim N201_52 \\sim C202_52 \\sim C203_52 \\sim N201_53 \\sim C202_53 \\sim
C203_53 \\sim N201_62 \\sim C202_62 \\sim C203_62 \\sim N201_63 \\sim C202_63
\\sim C203_63 \\sim N201_64 \\sim C202_64 \\sim C203_64 \\sim N201_65 \\sim
C202_65 \\sim C203_65 \\sim N201_66 \\sim C202_66 \\sim C203_66 \\sim N201_67
\\sim C202_67 \\sim C203_67 \\sim N201_68 \\sim C202_68 \\sim C203_68: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
6. Rigid body (RIGU) restrains
 CB_38, CG_38, CD2_38, CE2_38, CZ_38, CE1_38, CD1_38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 CB_19, CG_19, CD1_19, CE1_19, CZ_19, CE2_19, CD2_19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C204_19, C205_19, C206_19, C207_19, C208_19, C209_19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(N201)=Sof(C202)=Sof(C203)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(HBBC)=Sof(HBBD)=Sof(C213)=Sof(H213)=Sof(C215)=Sof(H215)=Sof(C212)=
 Sof(H212)=Sof(C211)=Sof(H211)=Sof(C210)=Sof(C214)=Sof(H214)=1-FVAR(2)
 Sof(HBAA)=Sof(HBAB)=Sof(CG)=Sof(CD1)=Sof(HD1)=Sof(CE1)=Sof(HE1)=Sof(CZ)=
 Sof(HZ)=Sof(CE2)=Sof(HE2)=Sof(CD2)=Sof(HD2)=FVAR(2)
 Fixed Sof: HBAA(0.5) HBAB(0.5) HBBC(0.5) HBBD(0.5) CG(0.5) CD1(0.5) HD1(0.5)
 CE1(0.5) HE1(0.5) CZ(0.5) HZ(0.5) CE2(0.5) HE2(0.5) CD2(0.5) HD2(0.5)
 C204(0.25) C205(0.25) H205(0.25) C206(0.25) H206(0.25) C207(0.25) H207(0.25)
 C208(0.25) H208(0.25) C209(0.25) H209(0.25) C1(0.25) C2(0.25) H2(0.25)
 C3(0.25) H3(0.25) C4(0.25) H4(0.25) C5(0.25) H5(0.25) C6(0.25) H6(0.25)
 N201(0.75) C202(0.75) C203(0.75) H20A(0.75) H20B(0.75) H20C(0.75) O11(0.25)
 C12(0.25) H12A(0.25) H12B(0.25) C13(0.25) H13A(0.25) H13B(0.25) C14(0.25)
 H14A(0.25) H14B(0.25) C15(0.25) H15A(0.25) H15B(0.25) O11(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 C15(0.5) H15A(0.5) H15B(0.5) O11(0.5) C12(0.5) H12A(0.5) H12B(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 O11(0.5) C12(0.5) H12A(0.5) H12B(0.5) C13(0.5) H13A(0.5) H13B(0.5) C14(0.5)
 H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5) O11(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) O11(0.25) C12(0.25) H12A(0.25) H12B(0.25) C13(0.25)
 H13A(0.25) H13B(0.25) C14(0.25) H14A(0.25) H14B(0.25) C15(0.25) H15A(0.25)
 H15B(0.25) O11(0.25) C12(0.25) H12A(0.25) H12B(0.25) C13(0.25) H13A(0.25)
 H13B(0.25) C14(0.25) H14A(0.25) H14B(0.25) C15(0.25) H15A(0.25) H15B(0.25)
 N201(0.25) C202(0.25) C203(0.25) H20A(0.25) H20B(0.25) H20C(0.25) N201(0.25)
 C202(0.25) C203(0.25) H20A(0.25) H20B(0.25) H20C(0.25) N201(0.5) C202(0.5)
 C203(0.5) H20A(0.5) H20B(0.5) H20C(0.5) N201(0.75) C202(0.75) C203(0.75)
 H20A(0.75) H20B(0.75) H20C(0.75) N201(0.75) C202(0.75) C203(0.75) H20A(0.75)
 H20B(0.75) H20C(0.75) N201(0.25) C202(0.25) C203(0.25) H20A(0.25) H20B(0.25)
 H20C(0.25)
8.a Riding coordinates:
 C203(H20A,H20B,H20C), C203(H20A,H20B,H20C), C203(H20A,H20B,H20C), C203(H20A,
 H20B,H20C), C203(H20A,H20B,H20C), C203(H20A,H20B,H20C), C203(H20A,H20B,H20C),
 C203(H20A,H20B,H20C), C203(H20A,H20B,H20C), C203(H20A,H20B,H20C), C203(H20A,
 H20B,H20C)
8.b Ternary CH refined with riding coordinates:
 CA(HA), CA(HA), CG(HG), CA(HA), CA(HA), CG(HG), CA(HA), CA(HA), CG(HG),
 CA(HA), CA(HA), CG(HG), CA(HA), CA(HA), CA(HA), CA(HA), CG(HG), CA(HA), CA(HA),
  CG(HG), CA(HA), CA(HA), CG(HG), CA(HA), CA(HA), CG(HG), CA(HA), CA(HA),
 CA(HA), CA(HA), CG(HG), CA(HA), CA(HA), CG(HG), CA(HA), CA(HA), CG(HG), CA(HA),
  CA(HA), CG(HG), CA(HA), CA(HA)
8.c Secondary CH2 refined with riding coordinates:
 CB(HBA,HBB), CA(HAA,HAB), CB(HBA,HBB), CB(HBA,HBB), CA(HAA,HAB), CB(HBA,HBB),
 CB(HBA,HBB), CA(HAA,HAB), CB(HBA,HBB), CB(HBA,HBB), CA(HAA,HAB), CB(HBA,HBB),
 CB(HBA,HBB), CB(HBAA,HBAB), CB(HBBC,HBBD), CA(HAA,HAB), CB(HBA,HBB), CB(HBA,
 HBB), CA(HAA,HAB), CB(HBA,HBB), CB(HBA,HBB), CA(HAA,HAB), CB(HBA,HBB), CB(HBA,
 HBB), CA(HAA,HAB), CB(HBA,HBB), CB(HBA,HBB), CB(HBA,HBB), CA(HAA,HAB), CB(HBA,
 HBB), CB(HBAA,HBAB), CB(HBBC,HBBD), CA(HAA,HAB), CB(HBA,HBB), CB(HBA,HBB),
 CA(HAA,HAB), CB(HBA,HBB), CB(HBA,HBB), CA(HAA,HAB), CB(HBA,HBB), CB(HBA,HBB),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C12(H12A,H12B),
  C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C12(H12A,H12B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
  C15(H15A,H15B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C12(H12A,H12B),
  C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
8.d Aromatic/amide H refined with riding coordinates:
 N(H), N(H), CD1(HD1), CE1(HE1), CZ(HZ), CE2(HE2), CD2(HD2), N(H), C5(H5),
 C6(H6), C8(H8), C9(H9), N(H), N(H), CD1(HD1), CE1(HE1), CZ(HZ), CD2(HD2),
 CE2(HE2), N(H), C5(H5), C6(H6), C8(H8), C9(H9), N(H), N(H), CD1(HD1), CE1(HE1),
  CZ(HZ), CD2(HD2), CE2(HE2), N1(H1), C5(H5), C6(H6), C8(H8), C9(H9), N(H),
 N(H), CD1(HD1), CE1(HE1), CZ(HZ), CE2(HE2), CD2(HD2), N2(H2), C5(H5), C6(H6),
 C8(H8), C9(H9), N(H), N(H), CD1(HD1), CE1(HE1), CZ(HZ), CD2(HD2), CE2(HE2),
 N(H), N(H), CD1(HD1), CE1(HE1), CZ(HZ), CE2(HE2), CD2(HD2), C205(H205),
 C206(H206), C207(H207), C208(H208), C209(H209), C2(H2), C3(H3), C4(H4), C5(H5),
  C6(H6), N(H), C5(H5), C6(H6), C8(H8), C9(H9), N(H), N(H), CD1(HD1), CE1(HE1),
 CZ(HZ), CE2(HE2), CD2(HD2), N(H), C5(H5), C6(H6), C8(H8), C9(H9), N(H), N(H),
 CD1(HD1), CE1(HE1), CZ(HZ), CE2(HE2), CD2(HD2), N(H), C5(H5), C6(H6), C8(H8),
 C9(H9), N(H), N(H), CD1(HD1), CE1(HE1), CZ(HZ), CD2(HD2), CE2(HE2), N(H),
 C5(H5), C6(H6), C8(H8), C9(H9), N(H), N(H), CD1(HD1), CE1(HE1), CZ(HZ),
 CE2(HE2), CD2(HD2), N(H), N(H), CD1(HD1), CE1(HE1), CZ(HZ), CE2(HE2), CD2(HD2),
  N(H), C5(H5), C6(H6), C8(H8), C9(H9), N(H), N(H), CD1(HD1), CE1(HE1), CZ(HZ),
 CE2(HE2), CD2(HD2), C213(H213), C215(H215), C212(H212), C211(H211), C214(H214),
  N(H), C5(H5), C6(H6), C8(H8), C9(H9), N(H), N(H), CD1(HD1), CE1(HE1), CZ(HZ),
 CE2(HE2), CD2(HD2), N(H), C5(H5), C6(H6), C8(H8), C9(H9), N(H), N(H), CD1(HD1),
  CE1(HE1), CZ(HZ), CD2(HD2), CE2(HE2), N3(H3), C5(H5), C6(H6), C8(H8), C9(H9),
 N(H), N(H), CD1(HD1), CE1(HE1), CZ(HZ), CD2(HD2), CE2(HE2)
8.e Fitted hexagon refined as free rotating group:
 CG(CD1,CE1,CZ,CE2,CD2), C204(C205,C206,C207,C208,C209), C1(C2,C3,C4,C5,C6),
 CG(CD1,CE1,CZ,CE2,CD2), C213(C215,C212,C211,C210,C214)
8.f X=CH2 refined with riding coordinates:
 ND(HDA,HDB), ND(HDA,HDB), N(HA,HB)
8.g Idealised Me refined as rotating group:
 CA(HAA,HAB,HAC), CB(HBA,HBB,HBC), CD(HDA,HDB,HDC), CB(HBA,HBB,HBC), CD(HDA,
 HDB,HDC), CB(HBA,HBB,HBC), CD(HDA,HDB,HDC), CB(HBA,HBB,HBC), CD(HDA,HDB,HDC),
 CB(HBA,HBB,HBC), CA(HAA,HAB,HAC), CB(HBA,HBB,HBC), CD(HDA,HDB,HDC), CB(HBA,HBB,
 HBC), CD(HDA,HDB,HDC), CB(HBA,HBB,HBC), CD(HDA,HDB,HDC), CB(HBA,HBB,HBC),
 CD(HDA,HDB,HDC), CB(HBA,HBB,HBC), CA(HAA,HAB,HAC), CB(HBA,HBB,HBC), CT(HTA,HTB,
 HTC), CB(HBA,HBB,HBC), CD(HDA,HDB,HDC), CB(HBA,HBB,HBC), CD(HDA,HDB,HDC),
 CB(HBA,HBB,HBC), CD(HDA,HDB,HDC), CB(HBA,HBB,HBC)
;
_shelx_res_checksum              76908
_shelx_hkl_checksum              58795
_olex2_submission_special_instructions 'No special instructions were received'