Azaylide-based gemini amphiphiles displaying unique self-assembling behavior <i>via</i> an even-odd effect of alkyl linker chain length.
Akiyama, Yoshimori; Yamashina, Masahiro; Toyota, Shinji; Soft matter 20 (2024) 6539–6543; doi:10.1039/d4sm00789a

data_1572247
_publ_section_title
;
 Azaylide-based gemini amphiphiles displaying unique self-assembling
 behavior <i>via</i> an even-odd effect of alkyl linker chain length.
;
_journal_issue                   33
_journal_name_full               'Soft matter'
_journal_page_first              6539
_journal_page_last               6543
_journal_paper_doi               10.1039/d4sm00789a
_journal_volume                  20
_journal_year                    2024
_chemical_formula_moiety
'2(I), C51 H56 Cl4 N4 O4 P2, 1.627(C H4 O), 0.187(C4 H10 O)'
_chemical_formula_sum            'C54.09 H64.09 Cl4 I2 N4 O6 P2'
_chemical_formula_weight         1323.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-24 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.870(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.492(3)
_cell_length_b                   22.384(6)
_cell_length_c                   26.001(4)
_cell_measurement_reflns_used    43115
_cell_measurement_temperature    93
_cell_measurement_theta_max      35.686
_cell_measurement_theta_min      1.113
_cell_volume                     11608(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Pilatus3 S6M'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            125809
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         35.686
_diffrn_reflns_theta_min         1.113
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             5349
_exptl_crystal_recrystallization_method
'recrystallization from diethyl ether/ methanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1851
_refine_ls_number_reflns         43115
_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1525P)^2^+10.9471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2728
_refine_ls_wR_factor_ref         0.3325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17955
_reflns_number_total             43115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sm00789a2.cif
_cod_data_source_block           NdpP3I
_cod_depositor_comments
'Adding full bibliography for 1572247--1572248.cif.'
_cod_database_code               1572247
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.858
_shelx_estimated_absorpt_t_min   0.743
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 I1-O7
 2.9 with sigma of 0.02
 C38-C10 = C9-C26
 1.51 with sigma of 0.02
 C9-O23 = O23-C38
 2.6 with sigma of 0.02
 O7-C24
 1.43 with sigma of 0.01
 C10-O23 = C9-C26
 1.43 with sigma of 0.02
 O23-C10 = O23-C26
 1.43 with sigma of 0.02
 C26-C10
 2.4 with sigma of 0.02
 O6-C21
 1.4 with sigma of 0.02
 O8-C25
 1.4 with sigma of 0.02
 O4-C22
 1.44 with sigma of 0.02
 C17-C02K \\sim C03O-C01V
 with sigma of 0.02
 C9-O23 \\sim O23-C38
 with sigma of 0.02
 C0AB-C030 \\sim C0AA-C01D
 with sigma of 0.02
 C8-C00Z \\sim C0AA-C01D
 with sigma of 0.02
 Cl5-C01M \\sim Cl5A-C5
 with sigma of 0.02
 O1-C6 \\sim O1A-C6A
 with sigma of 0.02
 C02E-O1 \\sim C1-O1A
 with sigma of 0.04
 Cl4-C01G \\sim Cl4A-C4
 with sigma of 0.02
 N00J-C015 \\sim N00J-C0
 with sigma of 0.02
 O1-O3 \\sim O1A-O3A
 with sigma of 0.04
 O1A-C0AB \\sim O1-C0AA
 with sigma of 0.02
 C015-C01G \\sim C0-C4
 with sigma of 0.02
 C015-C01M \\sim C0-C5
 with sigma of 0.02
 C01G-C01O \\sim C4-C3
 with sigma of 0.02
 C01M-C02R \\sim C5-C7
 with sigma of 0.02
 C01O-C02E \\sim C3-C1
 with sigma of 0.02
 C02E-C02R \\sim C1-C7
 with sigma of 0.02
 C02E-C6 \\sim C1-C6A
 with sigma of 0.02
 O3-C6 \\sim O3A-C6A
 with sigma of 0.02
 Cl5-C015 \\sim Cl5A-C0
 with sigma of 0.04
 Cl5-C02R \\sim Cl5A-C7
 with sigma of 0.04
 Cl4-C015 \\sim Cl4A-C0
 with sigma of 0.04
 Cl4-C01O \\sim Cl4A-C3
 with sigma of 0.04
 N00J-C01G \\sim N00J-C4
 with sigma of 0.04
 N00J-C01M \\sim N00J-C5
 with sigma of 0.04
 C015-C01O \\sim C0-C3
 with sigma of 0.04
 C015-C02R \\sim C0-C7
 with sigma of 0.04
 C01G-C01M \\sim C4-C5
 with sigma of 0.04
 C01G-C02E \\sim C4-C1
 with sigma of 0.04
 C01M-C02E \\sim C5-C1
 with sigma of 0.04
 C01O-C02R \\sim C3-C7
 with sigma of 0.04
 C01O-C6 \\sim C3-C6A
 with sigma of 0.04
 C02E-O3 \\sim C1-O3A
 with sigma of 0.04
 C02R-C6 \\sim C7-C6A
 with sigma of 0.04
 Cl6-C01A \\sim Cl6A-C13
 with sigma of 0.02
 Cl7-C01U \\sim Cl7A-C15
 with sigma of 0.02
 C019-C01A \\sim C14-C13
 with sigma of 0.02
 C019-C01U \\sim C14-C15
 with sigma of 0.02
 C01A-C01L \\sim C13-C12
 with sigma of 0.02
 C01L-C01X \\sim C12-C27
 with sigma of 0.02
 C01U-C02D \\sim C15-C16
 with sigma of 0.02
 C01X-C027 \\sim C27-C23
 with sigma of 0.02
 C01X-C02D \\sim C27-C16
 with sigma of 0.02
 C027-O03S \\sim C23-O03T
 with sigma of 0.02
 Cl6-C019 \\sim Cl6A-C14
 with sigma of 0.04
 Cl6-C01L \\sim Cl6A-C12
 with sigma of 0.04
 Cl7-C019 \\sim Cl7A-C14
 with sigma of 0.04
 Cl7-C02D \\sim Cl7A-C16
 with sigma of 0.04
 C019-C01L \\sim C14-C12
 with sigma of 0.04
 C019-C02D \\sim C14-C16
 with sigma of 0.04
 C01A-C01U \\sim C13-C15
 with sigma of 0.04
 C01A-C01X \\sim C13-C27
 with sigma of 0.04
 C01L-C027 \\sim C12-C23
 with sigma of 0.04
 C01L-C02D \\sim C12-C16
 with sigma of 0.04
 C01U-C01X \\sim C15-C27
 with sigma of 0.04
 C01X-O03S \\sim C27-O03T
 with sigma of 0.04
 C027-C02D \\sim C23-C16
 with sigma of 0.04
 O00W-C8 \\sim O1-C0AA
 with sigma of 0.02
 O00W-C23 \\sim O1-C6
 with sigma of 0.02
 O00W-C8 \\sim O00V-C03K
 with sigma of 0.02
 O00V-C027 \\sim O00W-C23
 with sigma of 0.02
 N00Q-C019 \\sim N00Q-C14
 with sigma of 0.02
 Cl1-C00W \\sim Cl1A-C00X
 with sigma of 0.02
 N00H-C00S \\sim N00H-C00T
 with sigma of 0.02
 C00R-O010 \\sim C18-O2
 with sigma of 0.02
 C00R-C01S \\sim C18-C01T
 with sigma of 0.02
 C00S-C00W \\sim C00T-C00X
 with sigma of 0.02
 C00S-C018 \\sim C00T-C19
 with sigma of 0.02
 C00W-C01P \\sim C00X-C1A
 with sigma of 0.02
 C018-C021 \\sim C19-C1B
 with sigma of 0.02
 C01P-C01S \\sim C1A-C01T
 with sigma of 0.02
 C01S-C021 \\sim C01T-C1B
 with sigma of 0.02
 Cl1-C00S \\sim Cl1A-C00T
 with sigma of 0.04
 Cl1-C01P \\sim Cl1A-C1A
 with sigma of 0.04
 N00H-C00W \\sim N00H-C00X
 with sigma of 0.04
 N00H-C018 \\sim N00H-C19
 with sigma of 0.04
 C00R-C01P \\sim C18-C1A
 with sigma of 0.04
 C00R-C021 \\sim C18-C1B
 with sigma of 0.04
 C00S-C01P \\sim C00T-C1A
 with sigma of 0.04
 C00S-C021 \\sim C00T-C1B
 with sigma of 0.04
 C00W-C018 \\sim C00X-C19
 with sigma of 0.04
 C00W-C01S \\sim C00X-C01T
 with sigma of 0.04
 O010-C01S \\sim O2-C01T
 with sigma of 0.04
 C018-C01S \\sim C19-C01T
 with sigma of 0.04
 C01P-C021 \\sim C1A-C1B
 with sigma of 0.04
 O0-C17 \\sim O012-C03O
 with sigma of 0.02
 C018-Cl1A \\sim C018-Cl1B
 with sigma of 0.02
 Cl1A-C00X \\sim Cl1B-C00X
 with sigma of 0.02
 C032-C2 \\sim C032-C2A
 with sigma of 0.02
 C2-O5 \\sim C2A-O5A
 with sigma of 0.02
 C032-O5 \\sim C032-O5A
 with sigma of 0.04
 C11A-C02P \\sim C11-C014
 with sigma of 0.02
 O1AB-C11A \\sim O1AA-C11
 with sigma of 0.02
 Cl3-C01F \\sim Cl3A-C1D
 with sigma of 0.02
 Cl2-C01W \\sim Cl2A-C1E
 with sigma of 0.02
 N00M-C00U \\sim N00M-C00V
 with sigma of 0.02
 C00U-C01F \\sim C00V-C1D
 with sigma of 0.02
 C00U-C01W \\sim C00V-C1E
 with sigma of 0.02
 C01F-C02B \\sim C1D-C1C
 with sigma of 0.02
 C01W-C02N \\sim C1E-C1F
 with sigma of 0.02
 C02B-C032 \\sim C1C-C20
 with sigma of 0.02
 C02N-C032 \\sim C1F-C20
 with sigma of 0.02
 C032-C2 \\sim C20-C2
 with sigma of 0.02
 C032-C2A \\sim C20-C2A
 with sigma of 0.02
 Cl3-C00U \\sim Cl3A-C00V
 with sigma of 0.04
 Cl3-C02B \\sim Cl3A-C1C
 with sigma of 0.04
 Cl2-C00U \\sim Cl2A-C00V
 with sigma of 0.04
 Cl2-C02N \\sim Cl2A-C1F
 with sigma of 0.04
 N00M-C01F \\sim N00M-C1D
 with sigma of 0.04
 N00M-C01W \\sim N00M-C1E
 with sigma of 0.04
 C00U-C02B \\sim C00V-C1C
 with sigma of 0.04
 C00U-C02N \\sim C00V-C1F
 with sigma of 0.04
 C01F-C01W \\sim C1D-C1E
 with sigma of 0.04
 C01F-C032 \\sim C1D-C20
 with sigma of 0.04
 C01W-C032 \\sim C1E-C20
 with sigma of 0.04
 C02B-C02N \\sim C1C-C1F
 with sigma of 0.04
 C02B-C2 \\sim C1C-C2
 with sigma of 0.04
 C02B-C2A \\sim C1C-C2A
 with sigma of 0.04
 C02N-C2 \\sim C1F-C2
 with sigma of 0.04
 C02N-C2A \\sim C1F-C2A
 with sigma of 0.04
 C20-C2A \\sim C2-C032
 with sigma of 0.02
 N00I-C00Z \\sim N00I-C28
 with sigma of 0.02
 C00Z-C8 \\sim C28-C8
 with sigma of 0.02
 N00I-C01D \\sim N00I-C29
 with sigma of 0.02
 C01D-C0AA \\sim C29-C0AA
 with sigma of 0.02
 N00T-C02M \\sim N00T-C30
 with sigma of 0.02
 C02M-C03K \\sim C30-C03K
 with sigma of 0.02
 N00T-C030 \\sim N00T-C31
 with sigma of 0.02
 C030-C0AB \\sim C31-C0AB
 with sigma of 0.02
 N00N-C02P \\sim N00N-C32
 with sigma of 0.02
 C02P-C11A \\sim C32-C11A
 with sigma of 0.02
 N00N-C01V \\sim N00N-C33
 with sigma of 0.02
 C01V-C03O \\sim C33-C03O
 with sigma of 0.02
 N00L-C014 \\sim N00L-C34
 with sigma of 0.02
 C014-C11 \\sim C34-C11
 with sigma of 0.02
 N00L-C02K \\sim N00L-C35
 with sigma of 0.02
 C02K-C17 \\sim C35-C17
 with sigma of 0.02
3. Rigid bond restraints
 C00U, C01W, C02N, C032, C02B, C01F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C9 \\sim C26 \\sim O23 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C10 \\sim C38 \\sim O23 \\sim C26 \\sim C9: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C21 \\sim O6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C00V \\sim C1D \\sim C1C \\sim C20 \\sim C1F \\sim C1E: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C0 \\sim C4 \\sim C3 \\sim C1 \\sim C7 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(I1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C10) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C00V) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C00V) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H00A)=Sof(O3A)=Sof(C6A)=Sof(O1A)=Sof(C1)=Sof(C3)=Sof(H3A)=Sof(C4)=Sof(C0)=
 Sof(C5)=Sof(C7)=Sof(H7A)=Sof(Cl5A)=Sof(Cl4A)=Sof(C0AB)=Sof(H0AC)=Sof(H0AD)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(O00W)=Sof(C23)=Sof(O03T)=Sof(C27)=Sof(C12)=
 Sof(H12)=Sof(C13)=Sof(Cl6A)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(Cl7A)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(Cl4)=Sof(Cl7)=Sof(H00J)=Sof(O00V)=Sof(C00Z)=Sof(H00B)=
 Sof(H00C)=Sof(H00D)=Sof(C015)=Sof(C019)=Sof(C01A)=Sof(C01D)=Sof(H01U)=
 Sof(H01V)=Sof(C01G)=Sof(C01L)=Sof(H01)=Sof(C01M)=Sof(C01O)=Sof(H2)=Sof(C01U)=
 Sof(C01X)=Sof(C027)=Sof(C02D)=Sof(H02Q)=Sof(C02E)=Sof(C02M)=Sof(H02X)=
 Sof(C02R)=Sof(H02)=Sof(C030)=Sof(H03K)=Sof(H03L)=Sof(H03M)=Sof(C03K)=Sof(H03T)=
 Sof(O03S)=Sof(O1)=Sof(O3)=Sof(C6)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=FVAR(1)
 Sof(Cl3)=Sof(Cl2)=Sof(C00R)=Sof(C00U)=Sof(O010)=Sof(O012)=Sof(C01F)=Sof(C01W)=
 Sof(C02B)=Sof(H02E)=Sof(C02N)=Sof(H02N)=Sof(C032)=Sof(C03O)=Sof(H03E)=
 Sof(H03F)=Sof(C2)=Sof(O1AA)=Sof(O5)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(ClA)=
 Sof(C00T)=Sof(C00X)=Sof(C19)=Sof(C1A)=Sof(H1A)=Sof(C01T)=Sof(C1B)=Sof(H1B)=
 Sof(Cl1B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(2)
 Sof(Cl1)=Sof(C00S)=Sof(C00W)=Sof(C014)=Sof(H01C)=Sof(H01D)=Sof(H01E)=
 Sof(C018)=Sof(C01P)=Sof(H01P)=Sof(C01S)=Sof(C01V)=Sof(H01H)=Sof(H01I)=
 Sof(H01J)=Sof(C021)=Sof(H021)=Sof(C02K)=Sof(H02L)=Sof(H02M)=Sof(C02P)=
 Sof(H02O)=Sof(H02P)=Sof(O0)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(O2)=
 Sof(Cl1A)=Sof(O5A)=Sof(C2A)=Sof(O1AB)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C20)=
 Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(C1E)=Sof(C1F)=Sof(H1F)=Sof(Cl2A)=Sof(Cl3A)=
 Sof(C00V)=FVAR(2)
 Sof(I1)=Sof(O7)=Sof(H7B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(3)
 Sof(O23)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=0.5*FVAR(4)
 Sof(I004)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C013(H01O,H01Q), C016(H01R,H01S), C017(H01F,H01G), C01D(H01U,
 H01V), C01H(H01W,H01X), C02C(H02F,H02G), C02K(H02L,H02M), C02P(H02O,H02P),
 C03O(H03E,H03F), C0AA(H0AA,H0AB), C11(H11A,H11B), C0AB(H0AC,H0AD), C8(H8A,H8B),
  C17(H17A,H17B), C11A(H11C,H11D), C10(H10A,H10B), C26(H26A,H26B), C28(H28A,
 H28B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B)
6.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C38(H38A,H38B,H38C)
6.c Aromatic/amide H refined with riding coordinates:
 N00J(H00J), N00J(H00A), C01B(H01T), C01K(H01K), C01L(H01), C01N(H1), C01O(H2),
  C01P(H01P), C01R(H3), C020(H020), C021(H021), C022(H022), C026(H026),
 C02A(H02D), C02B(H02E), C02D(H02Q), C02F(H02R), C02I(H02T), C02J(H02K),
 C02M(H02X), C02N(H02N), C02O(H02Y), C02Q(H02Z), C02R(H02), C02S(H02S),
 C02T(H4), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H5), C02Y(H6), C031(H031),
 C033(H033), C035(H035), C037(H037), C03A(H03N), C03D(H03D), C03E(H03S),
 C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03T), C03L(H03W),
 C03M(H03Y), C03N(H03Z), C03P(H03P), C03U(H03U), C03V(H03V), C03X(H03X),
 C03Y(H03), C040(H040), C3(H3A), C7(H7A), C12(H12), C16(H16), C1A(H1A),
 C1B(H1B), C1C(H1C), C1F(H1F)
6.d Tetrahedral OH refined with riding coordinates:
 O4(H4A), O8(H8), O7(H7B)
6.e Idealised Me refined as rotating group:
 C00Z(H00B,H00C,H00D), C014(H01C,H01D,H01E), C01I(H01Y,H,HA), C01J(H01Z,HB,HC),
  C01V(H01H,H01I,H01J), C01Z(H01L,H01M,H01N), C029(H02A,H02B,H02C), C02H(H02H,
 H02I,H02J), C02Z(H7,HD,HE), C030(H03K,H03L,H03M), C034(H03A,H03B,H03C),
 C03C(H03O,H03Q,H03R), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C25(H25A,H25B,
 H25C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C35(H35A,H35B,H35C)
6.f Idealised tetrahedral OH refined as rotating group:
 O6(H6A)
;
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'