Cooperative reversible assembly in triply interlocked Al<sub>6</sub>L<sub>4</sub> and Ga<sub>6</sub>L<sub>4</sub> cages.
Izquierdo, Ignacio; Martínez-Castro, Laura; Ujaque, Gregori; Martínez-Martínez, Antonio J; Chemical science 16 (2025) 20406–20413; doi:10.1039/d5sc05441a

data_1575871
_publ_section_title
;
 Cooperative reversible assembly in triply interlocked
 Al<sub>6</sub>L<sub>4</sub> and Ga<sub>6</sub>L<sub>4</sub> cages.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              20406
_journal_page_last               20413
_journal_paper_doi               10.1039/d5sc05441a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C120 H63 Ga6 K9 N36 O27, 7.75(C3 H6 O), 1.5(C H4 O), 19.8(H2 O), 2(O)'
_chemical_formula_sum            'C144.75 H155.1 Ga6 K9 N36 O58.05'
_chemical_formula_weight         4098.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-30
_audit_creation_method
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_audit_update_record
;
2025-09-01 deposited with the CCDC.	2025-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                78.6820(10)
_cell_angle_beta                 78.7120(10)
_cell_angle_gamma                81.9500(10)
_cell_formula_units_Z            2
_cell_length_a                   21.3348(4)
_cell_length_b                   21.5438(4)
_cell_length_c                   21.7803(4)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.26
_cell_volume                     9572.5(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            631004
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.916
_diffrn_reflns_theta_min         0.968
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.1375
_exptl_absorpt_correction_T_min  0.1089
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0601 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.7920.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             4194
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.452
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2545
_refine_ls_number_reflns         45718
_refine_ls_number_restraints     801
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0865P)^2^+14.2484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39688
_reflns_number_total             45718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05441a2.cif
_cod_data_source_block           143am22ni_0ma_sq
_cod_depositor_comments
'Adding full bibliography for 1575870--1575871.cif.'
_cod_original_formula_sum        'C144.75 H155.10 Ga6 K9 N36 O58.05'
_cod_database_code               1575871
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.824
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2A-O4B = O2A-O2 = K2-O4B = K2-O1D
 3 with sigma of 0.1
 O1G-C1P
 1.21 with sigma of 0.02
 O43-H42E
 2.1 with sigma of 0.01
 O44-H44A = O44-H44B
 0.84 with sigma of 0.001
 O43-H43A = O43-H43B
 0.84 with sigma of 0.01
 H44A-N4C
 2.3 with sigma of 0.001
 N4C-H44B
 2.7 with sigma of 0.001
 C1D-C1E = C1D-C1F
 1.5 with sigma of 0.01
 K9A-O20
 2.8 with sigma of 0.01
 O1I-C1G
 1.21 with sigma of 0.02
 C1G-C1J = C1G-C1K
 1.5 with sigma of 0.02
 O19-C1D
 1.21 with sigma of 0.02
 O1F-C1M
 1.21 with sigma of 0.02
 C1M-C1N = C1M-C1O
 1.5 with sigma of 0.02
 O1E-C1H
 1.21 with sigma of 0.02
 C1H-C1I = C1H-C1L
 1.5 with sigma of 0.02
 K9A-O19
 2.8 with sigma of 0.01
 K6-O18A = K6-O18
 2.8 with sigma of 0.01
 O38-H38
 0.87 with sigma of 0.01
 H37B-O5
 2.1 with sigma of 0.01
 H44A-H44B
 1.35 with sigma of 0.001
 H43B-H43A
 1.35 with sigma of 0.01
 H1HB-H1D
 2.3 with sigma of 0.01
 H1HA-H1D
 2.3 with sigma of 0.01
 O19-C1E = O19-C1F
 2.38 with sigma of 0.01
 C1E-C1F
 2.5 with sigma of 0.01
 O1I-C1J = O1I-C1K
 2.38 with sigma of 0.04
 O1F-C1N = O1F-C1O
 2.38 with sigma of 0.04
 O1E-C1I = O1E-C1L
 2.38 with sigma of 0.04
 C51-H38
 1.861873 with sigma of 0.02
 K5-H38
 3.445077 with sigma of 0.02
 O1G-C1P \\sim O1G-C1Q
 with sigma of 0.02
 K3-O31 \\sim K3-O31A
 with sigma of 0.02
 C1G-C1J \\sim C1G-C1K
 with sigma of 0.02
 C1J-O1I \\sim C1K-O1I
 with sigma of 0.04
 C1M-C1N \\sim C1M-C1O
 with sigma of 0.02
 C1N-O1F \\sim C1O-O1F
 with sigma of 0.04
 C1H-C1I \\sim C1H-C1L
 with sigma of 0.02
 C1I-O1E \\sim C1L-O1E
 with sigma of 0.04
 K5-O38 \\sim K5-O38A_$1
 with sigma of 0.02
 O38-C51 \\sim O38A_$1-C51
 with sigma of 0.02
 K6-O18 \\sim K6-O18A
 with sigma of 0.02
 K9-H35A \\sim K9-H35B
 with sigma of 0.02
 K6-H18A \\sim K6-H18B
 with sigma of 0.02
 K3-H31A \\sim K3-H31B
 with sigma of 0.02
3. Restrained planarity
 O19, C1D, C1E, C1F
 with sigma of 0.05
 O1I, C1G, C1J, C1K
 with sigma of 0.05
 O1F, C1M, C1N, C1O
 with sigma of 0.05
 O1E, C1H, C1I, C1L
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
O1G \\sim C1P: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
K2 \\sim O2A \\sim K2C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O17 \\sim C34 \\sim C35 \\sim C36 \\sim O19 \\sim C1D \\sim C1E \\sim C1F:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O10 \\sim C06L \\sim C06O \\sim C50: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O11 \\sim C46 \\sim C47 \\sim C48: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O17 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O13 \\sim C37 \\sim C38 \\sim C39: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O19 \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O42 \\sim O2C: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O7 \\sim C05Y \\sim C064 \\sim C067: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O12 \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O15 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O22 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O38 \\sim C51: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O31 \\sim O31A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O1I \\sim C1G \\sim C1J \\sim C1K: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O15 \\sim C31 \\sim C32 \\sim C33 \\sim O1I \\sim C1G \\sim C1J \\sim C1K:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1F \\sim C1M \\sim C1N \\sim C1O: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O1E \\sim C1H \\sim C1I \\sim C1L: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O18 \\sim O18A: within 2A with sigma of 0.1 and sigma for terminal atoms of 0.2
within 2A
Uanis(O43) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C51) \\sim Ueq, Uanis(O38) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(K9B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1F)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O36) \\sim Ueq, Uanis(O33) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C33)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(K1) \\sim Ueq, Uanis(O2C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O31) \\sim Ueq, Uanis(O31A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1F) \\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C1O)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1E) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1L)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O40) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O41) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1Q) = Uanis(C1P)
Uanis(K9A) = Uanis(K9)
Uanis(K2C) = Uanis(K2)
Uanis(O18) = Uanis(O27)
Uanis(K2D) = Uanis(K2)
Uanis(O42) = Uanis(O2C)
Uanis(O31) = Uanis(O31A)
Uanis(O40) = Uanis(O24)
Uanis(K9B) = Uanis(K9)
Uanis(O41) = Uanis(O24)
Uanis(O38) = Uanis(O38A)
Uanis(O18) = Uanis(O18A)
Uanis(O43) = Uanis(O2A)
5. Rigid body (RIGU) restrains
 O1G, C1P
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, C34, C35, C36, O19, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10, C06L, C06O, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11, C46, C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O19, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O42, O2C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, C40, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C05Y, C064, C067
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O15, C31, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O22, C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O38, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O31, O31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1I, C1G, C1J, C1K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O15, C31, C32, C33, O1I, C1G, C1J, C1K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1F, C1M, C1N, C1O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1E, C1H, C1I, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O18, O18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(K2)]+1*[Sof(K2D)]+1*[Sof(K2C)]=1 with esd of 0.0001
 1*[Sof(K9B)]+1*[Sof(K9A)]+1*[Sof(K9)]=1 with esd of 0.0001
 Sof(O31A)=Sof(H31F)=Sof(H31G)=1-FVAR(2)
 Sof(O31)=Sof(H31A)=Sof(H31B)=FVAR(2)
 Sof(O1I)=Sof(C1G)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=Sof(C1K)=Sof(H1KA)=
 Sof(H1KB)=Sof(H1KC)=1-FVAR(3)
 Sof(O15)=Sof(C31)=Sof(H31C)=Sof(H31D)=Sof(H31E)=Sof(C32)=Sof(C33)=Sof(H33C)=
 Sof(H33D)=Sof(H33E)=FVAR(3)
 Sof(O2C)=Sof(H2CA)=Sof(H2CB)=1-FVAR(4)
 Sof(O33)=Sof(H33A)=Sof(H33B)=FVAR(4)
 Sof(H1GA)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=Sof(H1QC)=1-FVAR(10)
 Sof(H1G)=Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(H1PC)=FVAR(10)
 Sof(O18A)=Sof(H18C)=Sof(H18D)=1-FVAR(11)
 Sof(O18)=Sof(H18A)=Sof(H18B)=FVAR(11)
 Sof(O43)=Sof(H43A)=Sof(H43B)=1-FVAR(12)
 Sof(O2A)=Sof(H2AA)=Sof(H2AB)=FVAR(12)
 Sof(O1F)=Sof(C1M)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(H1NC)=Sof(C1O)=Sof(H1OA)=
 Sof(H1OB)=Sof(H1OC)=1-FVAR(13)
 Sof(O10)=Sof(C06L)=Sof(H06G)=Sof(H06H)=Sof(H06I)=Sof(C06O)=Sof(C50)=Sof(H50A)=
 Sof(H50B)=Sof(H50C)=FVAR(13)
 Fixed Sof: O25(0.25) H25A(0.25) H25B(0.25) O17(0.78) O37(0.5) H37A(0.5)
 H37B(0.5) C34(0.78) C35(0.78) H35C(0.78) H35D(0.78) H35E(0.78) C36(0.78)
 H36C(0.78) H36D(0.78) H36E(0.78) O19(0.22) C1D(0.22) C1E(0.22) H1EA(0.22)
 H1EB(0.22) H1EC(0.22) C1F(0.22) H1FA(0.22) H1FB(0.22) H1FC(0.22) O42(0.5)
 H42D(0.5) H42E(0.5) O23(0.5) O24(0.5) O22(0.5) C43(0.5) H43C(0.5) H43D(0.5)
 H43E(0.5) C44(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) O38(0.5) H38(0.5)
 C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) O1E(0.25) C1H(0.25) C1I(0.25)
 H1IA(0.25) H1IB(0.25) H1IC(0.25) C1L(0.25) H1LA(0.25) H1LB(0.25) H1LC(0.25)
 O40(0.25) O41(0.25) O38A(0.5) O32(0.25) H32A(0.25) H32B(0.25) O44(0.25)
 H44A(0.25) H44B(0.25)
7.a Riding coordinates:
 O25(H25A,H25B)
7.b Free rotating group:
 O1D(H1D), O18(H18A,H18B), O31(H31A,H31B), O35(H35A,H35B), O1H(H1HA,H1HB),
 O32(H32A,H32B), O44(H44A,H44B)
7.c Rotating group:
 O2D(H2D), O3D(H3D), O8(H8A,H8B), O9(H9A,H9B), O14(H14A,H14B), O16(H16A,H16B),
 O21(H21A,H21B), O26(H26A,H26B), O27(H27A,H27B), O29(H29A,H29B), O36(H36A,H36B),
  O33(H33A,H33B), O34(H34A,H34B), O37(H37A,H37B), O2A(H2AA,H2AB), O31A(H31F,
 H31G), O42(H42D,H42E), O2C(H2CA,H2CB), O43(H43A,H43B), O18A(H18C,H18D)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C1B(H1B), C1C(H1C), C3(H3), C3A(H3A), C3B(H3B), C3C(H3C),
 C5(H5), C5A(H5A), C5B(H5B), C5C(H5C), C8(H8), C8A(H8AA), C8B(H8BA), C8C(H8C),
 C12(H12), C12A(H12A), C12B(H12B), C12C(H12C), C13(H13), C13A(H13A), C13B(H13B),
  C13C(H13C), C14(H14), C14A(H14C), C14B(H14D), C14C(H14E), C16(H16),
 C16A(H16C), C16B(H16D), C16C(H16E), C20(H20), C20A(H20A), C20B(H20B),
 C20C(H20C), C21(H21), C21A(H21C), C21B(H21D), C21C(H21E), C22(H22), C22A(H22A),
  C22B(H22B), C22C(H22C), C24(H24), C24A(H24A), C24B(H24B), C24C(H24C),
 C28(H28), C28A(H28A), C28B(H28B), C28C(H28C), C29(H29), C29A(H29C), C29B(H29D),
  C29C(H29E), C30(H30), C30A(H30A), C30B(H30B), C30C(H30C)
7.e Tetrahedral OH refined with riding coordinates:
 O1G(H1G), O1G(H1GA)
7.f Idealised Me refined with riding coordinates:
 C06L(H06G,H06H,H06I), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C50(H50A,H50B,
 H50C), C064(H06A,H06B,H06C), C067(H06D,H06E,H06F), C31(H31C,H31D,H31E),
 C33(H33C,H33D,H33E), C35(H35C,H35D,H35E), C36(H36C,H36D,H36E), C1E(H1EA,H1EB,
 H1EC), C1F(H1FA,H1FB,H1FC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C43(H43C,H43D,H43E), C45(H45A,H45B,H45C), C51(H51A,H51B,H51C), C1N(H1NA,H1NB,
 H1NC), C1O(H1OA,H1OB,H1OC), C1I(H1IA,H1IB,H1IC), C1L(H1LA,H1LB,H1LC), C1P(H1PA,
 H1PB,H1PC), C1Q(H1QA,H1QB,H1QC)
;
_shelx_res_checksum              93432
_shelx_fab_checksum              95973
_olex2_submission_special_instructions 'No special instructions were received'