Peptide-based capsules with chirality-controlled functionalized interiors ‒ rational design and amplification from dynamic combinatorial libraries
Jędrzejewska, Hanna; Szumna, Agnieszka; Chemical Science  (2019) –; doi:10.1039/C8SC05455J

data_1550765
_publ_section_title
;
 Peptide-based capsules with chirality-controlled functionalized interiors
 -- rational design and amplification from dynamic combinatorial libraries
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05455J
_journal_year                    2019
_chemical_formula_moiety
'0.28(C Cl3), 0.7(C1 H1 Cl3), 1.5(C92 H112 N16 O16), 0.5(C92 H110.14 N16 O16), C H4 O'
_chemical_formula_sum            'C185.98 H227.44 Cl2.92 N32 O33'
_chemical_formula_weight         3542.74
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-05 deposited with the CCDC.    2019-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                67.29(3)
_cell_angle_beta                 79.62(3)
_cell_angle_gamma                88.00(3)
_cell_formula_units_Z            4
_cell_length_a                   22.497(5)
_cell_length_b                   31.279(6)
_cell_length_c                   36.562(7)
_cell_measurement_reflns_used    18764
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      1.03
_cell_volume                     23328(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68880
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            78521
_diffrn_reflns_theta_full        24.55
_diffrn_reflns_theta_max         24.55
_diffrn_reflns_theta_min         0.59
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.095
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7524
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     5073
_refine_ls_number_reflns         78521
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1343P)^2^+2.5322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2339
_reflns_number_gt                52961
_reflns_number_total             78521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc05455j2.cif
_cod_data_source_block           h1
_cod_original_cell_volume        23329(8)
_cod_database_code               1550765
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1_11-C6B_11
 1.5 with sigma of 0.02
 C6A_13-C1_13
 1.5 with sigma of 0.02
 C11_20-C13B_20
 1.5 with sigma of 0.02
 C1B_22-N6_21
 1.45 with sigma of 0.02
 C1B_22-C2B_22 = N4B_22-C5B_22
 1.48 with sigma of 0.02
 C2B_22-O3B_22
 1.23 with sigma of 0.02
 C2B_22-N4B_22
 1.35 with sigma of 0.02
 C4_1-Cl4_1 = C4_1-Cl5_1 = C4_1-Cl6_1 = C1C_1-Cl2C_1 = C1C_1-Cl3C_1 = C1C_1-
 Cl1C_1
 1.75 with sigma of 0.02
 C10_1-Cl11_1 = C10_1-Cl12_1 = C10_1-Cl10_1
 1.75 with sigma of 0.02
 C1A_26-O2A_26 = C11A_26-O12A_26 = C11B_26-O12B_26 = C21C_26-O22C_26
 1.43 with sigma of 0.02
 C6B_11-C8B_11 = C6B_11-C12B_11 = C1_11-C7B_11
 2.55 with sigma of 0.04
 C6A_13-C8A_13 = C6A_13-C12A_13
 2.55 with sigma of 0.04
 C12_20-C13A_20
 2.4 with sigma of 0.04
 Cl5_1-Cl6_1 = Cl5_1-Cl4_1 = Cl6_1-Cl4_1 = Cl11_1-Cl12_1 = Cl12_1-Cl10_1 =
 Cl11_1-Cl10_1
 2.85 with sigma of 0.04
3. Restrained planarity
 C6B_11, C7B_11, C8B_11, C9B_11
 with sigma of 0.1
 C6C_13, C7C_13, C8C_13, C9C_13
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C13B_2 \\sim C11B_2: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C6A_11 \\sim C7A_11 \\sim C8A_11 \\sim C9A_11 \\sim C10A_11 \\sim C11A_11 \\sim
C12A_11: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C7A_13 \\sim C8A_13 \\sim C9A_13 \\sim C10A_13 \\sim C11A_13 \\sim C12A_13
\\sim C6A_13: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C7C_13 \\sim C8C_13 \\sim C9C_13 \\sim C10C_13 \\sim C11C_13 \\sim C12C_13:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
N4B_18 \\sim C5B_18: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C1B_22 \\sim C2B_22 \\sim O3B_22 \\sim N4B_22 \\sim C5B_22: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C6_22 \\sim C2A_22 \\sim C1A_22: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6A_17) \\sim Ueq, Uanis(C6B_17) \\sim Ueq, Uanis(C6B_18) \\sim Ueq,
Uanis(C5B_4) \\sim Ueq, Uanis(C9B_4) \\sim Ueq, Uanis(C10B_4) \\sim Ueq,
Uanis(C6A_11) \\sim Ueq, Uanis(C8A_11) \\sim Ueq, Uanis(C9A_13) \\sim Ueq,
Uanis(C12A_13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C1_1) \\sim Ueq, Uanis(C4_1) \\sim Ueq, Uanis(C10_1) \\sim Ueq,
Uanis(C1A_26) \\sim Ueq, Uanis(C11B_26) \\sim Ueq, Uanis(O12B_26) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 1*[Sof(Cl2)+Sof(Cl1)+Sof(Cl3)+Sof(C1)]+1*[Sof(Cl4)+Sof(Cl5)+Sof(Cl6)+Sof(C4)+
 Sof(H4)]+1*[Sof(C1C)+Sof(H1C)+Sof(Cl1C)+Sof(Cl2C)+Sof(Cl3C)]=1 with esd of 0.01
 Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(2)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(2)
 Sof(Cl2)=Sof(Cl1)=Sof(Cl3)=Sof(C1)=FVAR(3)
 Sof(Cl10)=Sof(Cl11)=Sof(Cl12)=Sof(C10)=Sof(H10)=1-FVAR(4)
 Sof(Cl7)=Sof(Cl8)=Sof(Cl9)=Sof(C7)=Sof(H7)=FVAR(4)
 Sof(H1B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(5)
 Sof(H1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(5)
 Sof(H1B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(6)
 Sof(H1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(6)
 Sof(H1B)=Sof(C6C)=Sof(H6CA)=Sof(H6CB)=Sof(C7C)=Sof(C8C)=Sof(H8C)=Sof(C9C)=
 Sof(H9C)=Sof(C10C)=Sof(H10C)=Sof(C11C)=Sof(H11C)=Sof(C12C)=Sof(H12C)=1-FVAR(7)
 Sof(H1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(7)
 Sof(H1B)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=
 Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(8)
 Sof(H1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(8)
 Sof(H1B)=Sof(N4C)=Sof(H4C)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=1-FVAR(9)
 Sof(H1A)=Sof(N4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=FVAR(9)
 Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(10)
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(10)
 Sof(C21C)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(O22C)=Sof(H22C)=1-FVAR(11)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(O2A)=Sof(H2A)=FVAR(11)
 Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(O12B)=Sof(H12B)=1-FVAR(12)
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(O12A)=Sof(H12A)=FVAR(12)
 Sof(H6)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(O3B)=Sof(N4B)=Sof(H4B)=Sof(C5B)=
 Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(H6BC)=Sof(H6BD)=1-FVAR(13)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(O3A)=Sof(N4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=Sof(H6AA)=Sof(H6AB)=FVAR(13)
 Sof(N4B)=Sof(H4B)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=1-FVAR(14)
 Sof(N4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=FVAR(14)
 Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=Sof(C4)=Sof(H4)=FVAR(15)
 Sof(C1C)=Sof(H1C)=Sof(Cl1C)=Sof(Cl2C)=Sof(Cl3C)=FVAR(16)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C4(H4), C10(H10), C1C(H1C), C9(H9), C29(H29), C31(H31), C49(H49),
 C51(H51), C69(H69), C71(H71), C11A(H11A), C11B(H11B), C1(H1A), C1(H1B), C1(H1),
  C1(H1), C1(H1), C9(H9), C11(H11), C29(H29), C31(H31), C49(H49), C51(H51),
 C69(H69), C71(H71), C1(H1), C1(H1A), C1(H1B), C1(H1), C1(H1A), C1(H1B), C9(H9),
  C11(H11), C29(H29), C31(H31), C49(H49), C51(H51), C69(H69), C71(H71), C1(H1),
 C1(H1A), C1(H1B), C1(H1A), C1(H1B), C1(H1), C9(H9), C29(H29), C31(H31),
 C49(H49), C51(H51), C69(H69), C71(H71), C1A(H1A), C1B(H1B), C1(H1), C1(H1),
 C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10(H10C,H10D), C30(H30A,H30B), C50(H50A,H50B), C70(H70A,
 H70B), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C6(H6A,H6B), C6(H6A,H6B), C6(H6A,H6B),
 C10(H10A,H10B), C30(H30A,H30B), C50(H50A,H50B), C70(H70A,H70B), C6(H6A,H6B),
 C6A(H6AA,H6AB), C6B(H6BA,H6BB), C6(H6A,H6B), C6A(H6AA,H6AB), C6C(H6CA,H6CB),
 C10(H10A,H10B), C30(H30A,H30B), C50(H50A,H50B), C70(H70A,H70B), C6(H6A,H6B),
 C6A(H6AA,H6AB), C6A(H6AA,H6AB), C6(H6A,H6B), C10(H10A,H10B), C30(H30A,H30B),
 C50(H50A,H50B), C70(H70A,H70B), C6(H6AA,H6AB), C6(H6BC,H6BD), C6(H6A,H6B),
 C6(H6A,H6B), C6(H6A,H6B)
6.c Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C12A(H12A,H12B,H12C),
 C13A(H13A,H13B,H13C), C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C5A(H5AA,
 H5AB,H5AC), C5B(H5BA,H5BB,H5BC), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C5(H5A,H5B,
 H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C5(H5A,
 H5B,H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C5A(H5AA,H5AB,
 H5AC), C5B(H5BA,H5BB,H5BC), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C13A(H13A,
 H13B,H13C), C13B(H13D,H13E,H13F), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C5A(H5AA,H5AB,H5AC), C5B(H5BA,H5BB,H5BC), C5(H5A,H5B,H5C), C5(H5A,H5B,
 H5C), C5(H5A,H5B,H5C)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C43(H43), C63(H63), C1(H1), N3(H3), N6(H6), C11(H11),
 N13(H13), N16(H16), C21(H21), N23(H23), N26(H26), C31(H31), N33(H33), N36(H36),
  N4A(H4A), N4C(H4C), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), N4(H4), C8(H8), C9(H9),
  C10(H10), C11(H11), C12(H12), N4(H4), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), N4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C3(H3),
 C23(H23), C43(H43), C63(H63), C1(H1), N3(H3), N6(H6), C11(H11), N13(H13),
 N16(H16), C21(H21), N23(H23), N26(H26), C31(H31), N33(H33), N36(H36), N4(H4),
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), N4(H4), C8A(H8A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B),
  C12B(H12B), N4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), N4(H4),
 C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C8C(H8C), C9C(H9C),
 C10C(H10C), C11C(H11C), C12C(H12C), C3(H3), C23(H23), C43(H43), C63(H63),
 C1(H1), N3(H3), N6(H6), C11(H11), N13(H13), N16(H16), C21(H21), N23(H23),
 N26(H26), C31(H31), N33(H33), N36(H36), N4(H4), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), N4(H4), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B),
 N4A(H4A), N4B(H4B), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), N4(H4),
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C3(H3), C23(H23), C43(H43),
 C63(H63), C1(H1), N3(H3), N6(H6), C11(H11), N13(H13), N16(H16), C21(H21),
 N23(H23), N26(H26), C31(H31), N33(H33), N36(H36), N4B(H4B), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), N4(H4), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), N4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), N4(H4), C8(H8),
  C9(H9), C10(H10), C11(H11), C12(H12)
6.e Fitted hexagon refined as free rotating group:
 C7B(C8B,C9B,C10B,C11B,C12B), C7A(C8A,C9A,C10A,C11A,C12A), C7B(C8B,C9B,C10B,
 C11B,C12B), C7A(C8A,C9A,C10A,C11A,C12A), C7C(C8C,C9C,C10C,C11C,C12C), C7A(C8A,
 C9A,C10A,C11A,C12A), C7B(C8B,C9B,C10B,C11B,C12B), C7B(C8B,C9B,C10B,C11B,C12B)
6.f Tetrahedral OH refined with riding coordinates:
 O7(H7), O8(H8), O27(H27), O28(H28), O47(H47), O48(H48), O67(H67), O68(H68),
 O7(H7), O8(H8), O27(H27), O28(H28), O47(H47), O48(H48), O67(H67), O68(H68),
 O7(H7), O8(H8), O27(H27), O28(H28), O47(H47), O48(H48), O67(H67), O68(H68),
 O7(H7), O8(H8), O27(H27), O28(H28), O47(H47), O48(H48), O67(H67), O68(H68),
 O2A(H2A), O12A(H12A), O12B(H12B), O22C(H22C)
6.g Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C21C(H21A,
 H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'