Versatile post-functionalisation strategy for the formation of modular organic-inorganic polyoxometalate hybrids.
Salazar Marcano, David E.; Moussawi, Mhamad Aly; Anyushin, Alexander V.; Lentink, Sarah; Van Meervelt, Luc; Ivanović-Burmazović, Ivana; Parac-Vogt, Tatjana N; Chemical science 13 (2022) 2891–2899; doi:10.1039/d1sc06326j

data_1566332
_publ_section_title
;
 Versatile post-functionalisation strategy for the formation of modular
 organic-inorganic polyoxometalate hybrids.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2891
_journal_page_last               2899
_journal_paper_doi               10.1039/d1sc06326j
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         '2(C10 H19 Cr0.5 Mo3 O16), 3(C16 H36 N)'
_chemical_formula_sum            'C68 H146 Cr Mo6 N3 O32'
_chemical_formula_weight         2145.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-06 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.128(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.8416(11)
_cell_length_b                   13.6571(5)
_cell_length_c                   25.0139(8)
_cell_measurement_temperature    293(2)
_cell_volume                     9504.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            91482
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         2.617
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       plate
_exptl_crystal_F_000             4428
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1217
_refine_ls_number_reflns         17207
_refine_ls_number_restraints     796
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0850
_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^)+(0.0237P)^2^+97.9788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12455
_reflns_number_total             17207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06326j2.cif
_cod_data_source_block           tpv2004_sx
_cod_depositor_comments
'Adding full bibliography for 1566332--1566333.cif.'
_cod_database_code               1566332
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.764
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups, {H19A,H19B} of C19, {H18A,H18B} of C18, {H75A,H75B}
  of C75, {H55A,H55B} of C55, {H47A,H47B} of C47, {H66A,H66B} of C66, {H48A,
  H48B} of C48, {H67A,H67B} of C67, {H70A,H70B} of C70, {H62A,H62B} of C62,
  {H11A,H11B} of C11A, {H53C,H53D} of C53B, {H93A,H93B} of C93, {H92C,H92D} of
  C92B, {H93C,H93D} of C93B, {H57A,H57B} of C57, {H63A,H63B} of C63, {H53A,
  H53B} of C53, {H74A,H74B} of C74, {H57C,H57D} of C57B, {H71A,H71B} of C71,
  {H23A,H23B} of C23, {H68A,H68B} of C68, {H88C,H88D} of C88B, {H89C,H89D} of
  C89B, {H21A,H21B} of C21, {H49A,H49B} of C49, {H56C,H56D} of C56B, {H80A,
  H80B} of C80, {H27A,H27B} of C27, {H10P,H10Q} of C106, {H20A,H20B} of C206,
  {H10U,H10V} of C108, {H81A,H81B} of C81, {H76A,H76B} of C76, {H17A,H17B} of
  C17, {H84C,H84D} of C84B, {H11F,H11G} of C11B, {H84A,H84B} of C84, {H85A,
  H85B} of C85, {H92A,H92B} of C92, {H80C,H80D} of C80B, {H81C,H81D} of C81B,
  {H56A,H56B} of C56, {H64A,H64B} of C64, {H25A,H25B} of C25, {H55C,H55D} of
  C55B, {H85C,H85D} of C85B, {H96A,H96B} of C96, {H97A,H97B} of C97, {H98A,
  H98B} of C98, {H10A,H10B} of C100, {H10C,H10D} of C101, {H10E,H10F} of C102,
  {H72A,H72B} of C72, {H88A,H88B} of C88, {H89A,H89B} of C89
 At 1.5 times of:
  All C(H,H,H) groups, {H10J,H10K} of C104, All O(H) groups
2. Restrained distances
 N61-C62 = N61-C66 = N61-C70 = N61-C74
 1.522 with sigma of 0.02
 C62-C63 = C66-C67 = C70-C71 = C74-C75
 1.511 with sigma of 0.02
 C63-C64 = C67-C68 = C71-C72 = C75-C76
 1.527 with sigma of 0.02
 C64-C65 = C68-C69 = C72-C73 = C76-C77
 1.483 with sigma of 0.02
 N78-C79 = N78-C83 = N78-C87 = N78-C91
 1.522 with sigma of 0.02
 C79-C80 = C83-C84 = C87-C88 = C91-C92
 1.511 with sigma of 0.02
 C80-C81 = C84-C85 = C88-C89 = C92-C93
 1.527 with sigma of 0.02
 C81-C82 = C85-C86 = C89-C90 = C93-C94
 1.483 with sigma of 0.02
 N95-C96 = N95-C100 = N95-C104 = N95-C108
 1.522 with sigma of 0.02
 C96-C97 = C100-C101 = C104-C105 = C108-C109
 1.511 with sigma of 0.02
 C97-C98 = C101-C102 = C105-C106 = C109-C11A = C109-C11B
 1.527 with sigma of 0.02
 C98-C99 = C102-C103 = C106-C107 = C11A-C11C = C11B-C11D
 1.483 with sigma of 0.02
 C51-C53 = C51-C53B
 2.297 with sigma of 0.02
 N61-C63 = N61-C67 = N61-C71 = N61-C75
 2.568 with sigma of 0.04
 C62-C64 = C66-C68 = C70-C72 = C74-C76
 2.497 with sigma of 0.04
 C63-C65 = C67-C69 = C71-C73 = C75-C77
 2.503 with sigma of 0.04
 N78-C80 = N78-C84 = N78-C88 = N78-C92
 2.568 with sigma of 0.04
 C79-C81 = C83-C85 = C87-C89 = C91-C93
 2.497 with sigma of 0.04
 C80-C82 = C84-C86 = C88-C90 = C92-C94
 2.503 with sigma of 0.04
 N95-C97 = N95-C101 = N95-C105 = N95-C109
 2.568 with sigma of 0.04
 C96-C98 = C100-C102 = C104-C106 = C108-C11A = C108-C11B
 2.497 with sigma of 0.04
 C97-C99 = C101-C103 = C105-C107 = C109-C11C = C109-C11D
 2.503 with sigma of 0.04
 C105-C106 \\sim C105-C206
 with sigma of 0.01
 C26-O29 \\sim C26-O29B
 with sigma of 0.01
 C91-C92 \\sim C91-C92B
 with sigma of 0.01
 C51-O52 \\sim C51-O52B
 with sigma of 0.01
3. Rigid bond restraints
 O52, C53, C54, C55, C56, C57, O58, O59, O60
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O52B, C53B, C54B, C55B, C56B, C57B, O58B, O59B, O60B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C96, C97, C98, C99
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C100, C101, C102, C103
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C104, C105, C106, C107, C206, C207
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C108, C109, C11A, C11C, C11B, C11D
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C79, C80, C81, C82, C80B, C81B, C82B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C83, C84, C85, C86, C84B, C85B, C86B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C87, C88, C89, C90, C88B, C89B, C90B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C91, C92, C93, C94, C92B, C93B, C94B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C62, C63, C64, C65, C66, C67, C68, C69
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C70, C71, C72, C73, C74, C75, C76, C77
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(O52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(O58) \\sim Ueq,
Uanis(O59) \\sim Ueq, Uanis(O60) \\sim Ueq, Uanis(O52B) \\sim Ueq, Uanis(C53B)
\\sim Ueq, Uanis(C54B) \\sim Ueq, Uanis(C55B) \\sim Ueq, Uanis(C56B) \\sim Ueq,
Uanis(C57B) \\sim Ueq, Uanis(O58B) \\sim Ueq, Uanis(O59B) \\sim Ueq,
Uanis(O60B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C11C) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C11D) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C80B) \\sim Ueq, Uanis(C81B) \\sim Ueq, Uanis(C82B) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(C84B) \\sim Ueq, Uanis(C85B) \\sim Ueq, Uanis(C86B) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(C88B) \\sim Ueq, Uanis(C89B) \\sim Ueq, Uanis(C90B) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C92B) \\sim Ueq, Uanis(C93B) \\sim Ueq, Uanis(C94B) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C69) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C77) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O52) = Uanis(O52B)
Uanis(C53) = Uanis(C53B)
Uanis(C54) = Uanis(C54B)
Uanis(C55) = Uanis(C55B)
Uanis(O58) = Uanis(O58B)
Uanis(C56) = Uanis(C56B)
Uanis(O59) = Uanis(O59B)
Uanis(C57) = Uanis(C57B)
Uanis(O60) = Uanis(O60B)
5. Same fragment restrains
{O22, C23, C24, C25, C26, C27, O28, O29, O30} sigma for 1-2: 0.01, 1-3: 0.04
as
{O52, C53, C54, C55, C56, C57, O58, O59, O60}
{O22, C23, C24, C25, C26, C27, O28, O29, O30} sigma for 1-2: 0.01, 1-3: 0.04
as
{O52B, C53B, C54B, C55B, C56B, C57B, O58B, O59B, O60B}
{C80, C81, C82} sigma for 1-2: 0.01, 1-3: 0.04
as
{C80B, C81B, C82B}
{C84, C85, C86} sigma for 1-2: 0.01, 1-3: 0.04
as
{C84B, C85B, C86B}
{C88, C89, C90} sigma for 1-2: 0.01, 1-3: 0.04
as
{C88B, C89B, C90B}
{C92, C93, C94} sigma for 1-2: 0.01, 1-3: 0.04
as
{C92B, C93B, C94B}
{C106, C107} sigma for 1-2: 0.01, 1-3: 0.04
as
{C206, C207}
6. Others
 Sof(H10N)=Sof(H10O)=Sof(C206)=Sof(H20A)=Sof(H20B)=Sof(C207)=Sof(H20C)=
 Sof(H20D)=Sof(H20E)=1-FVAR(1)
 Sof(H10L)=Sof(H10M)=Sof(C106)=Sof(H10P)=Sof(H10Q)=Sof(C107)=Sof(H10R)=
 Sof(H10S)=Sof(H10T)=FVAR(1)
 Sof(H10Y)=Sof(H)=Sof(C11B)=Sof(H11F)=Sof(H11G)=Sof(C11D)=Sof(H11H)=Sof(H11I)=
 Sof(H11J)=1-FVAR(2)
 Sof(H10W)=Sof(H10X)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C11C)=Sof(H11C)=
 Sof(H11D)=Sof(H11E)=FVAR(2)
 Sof(H51C)=Sof(H51D)=Sof(O52B)=Sof(C53B)=Sof(H53C)=Sof(H53D)=Sof(C54B)=
 Sof(C55B)=Sof(H55C)=Sof(H55D)=Sof(C56B)=Sof(H56C)=Sof(H56D)=Sof(C57B)=
 Sof(H57C)=Sof(H57D)=Sof(O58B)=Sof(H58B)=Sof(O59B)=Sof(H59B)=Sof(O60B)=
 Sof(H60B)=1-FVAR(3)
 Sof(H51A)=Sof(H51B)=Sof(O52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(O58)=Sof(H58)=Sof(O59)=Sof(H59)=Sof(O60)=Sof(H60)=FVAR(3)
 Sof(H83C)=Sof(H83D)=Sof(C84B)=Sof(H84C)=Sof(H84D)=Sof(C85B)=Sof(H85C)=
 Sof(H85D)=Sof(C86B)=Sof(H86D)=Sof(H86E)=Sof(H86F)=1-FVAR(4)
 Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(4)
 Sof(H91C)=Sof(H91D)=Sof(C92B)=Sof(H92C)=Sof(H92D)=Sof(C93B)=Sof(H93C)=
 Sof(H93D)=Sof(C94B)=Sof(H94D)=Sof(H94E)=Sof(H94F)=1-FVAR(5)
 Sof(H91A)=Sof(H91B)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(5)
 Sof(H79C)=Sof(H79D)=Sof(C80B)=Sof(H80C)=Sof(H80D)=Sof(C81B)=Sof(H81C)=
 Sof(H81D)=Sof(C82B)=Sof(H82D)=Sof(H82E)=Sof(H82F)=1-FVAR(6)
 Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=Sof(H81A)=Sof(H81B)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(6)
 Sof(H87C)=Sof(H87D)=Sof(C88B)=Sof(H88C)=Sof(H88D)=Sof(C89B)=Sof(H89C)=
 Sof(H89D)=Sof(C90B)=Sof(H90D)=Sof(H90E)=Sof(H90F)=1-FVAR(7)
 Sof(H87A)=Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=Sof(H89B)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(7)
 Sof(H26C)=Sof(H26D)=Sof(O29B)=Sof(H29B)=1-FVAR(8)
 Sof(H26A)=Sof(H26B)=Sof(O29)=Sof(H29)=FVAR(8)
 Sof(Mo92)=Sof(Mo93)=1-FVAR(9)
 Sof(Mo32)=Sof(Mo33)=FVAR(9)
7.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,
 H23B), C25(H25A,H25B), C26(H26A,H26B), C26(H26C,H26D), C27(H27A,H27B),
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B), C51(H51C,H51D),
  C53(H53A,H53B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C53B(H53C,
 H53D), C55B(H55C,H55D), C56B(H56C,H56D), C57B(H57C,H57D), C62(H62A,H62B),
 C63(H63A,H63B), C64(H64A,H64B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
  C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C74(H74A,H74B), C75(H75A,
 H75B), C76(H76A,H76B), C79(H79A,H79B), C79(H79C,H79D), C80(H80A,H80B),
 C81(H81A,H81B), C80B(H80C,H80D), C81B(H81C,H81D), C83(H83A,H83B), C83(H83C,
 H83D), C84(H84A,H84B), C85(H85A,H85B), C84B(H84C,H84D), C85B(H85C,H85D),
 C87(H87A,H87B), C87(H87C,H87D), C88(H88A,H88B), C89(H89A,H89B), C88B(H88C,
 H88D), C89B(H89C,H89D), C91(H91A,H91B), C91(H91C,H91D), C92(H92A,H92B),
 C93(H93A,H93B), C92B(H92C,H92D), C93B(H93C,H93D), C96(H96A,H96B), C97(H97A,
 H97B), C98(H98A,H98B), C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F),
 C104(H10J,H10K), C105(H10L,H10M), C105(H10N,H10O), C106(H10P,H10Q), C206(H20A,
 H20B), C108(H10U,H10V), C109(H10W,H10X), C109(H10Y,H), C11A(H11A,H11B),
 C11B(H11F,H11G)
7.b Me refined with riding coordinates:
 C11C(H11C,H11D,H11E), C11D(H11H,H11I,H11J)
7.c Tetrahedral OH refined with riding coordinates:
 O28(H28), O29(H29), O30(H30), O29B(H29B), O58(H58), O59(H59), O60(H60),
 O58B(H58B), O59B(H59B), O60B(H60B)
7.d Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C69(H69A,H69B,H69C), C73(H73A,H73B,H73C), C77(H77A,H77B,
 H77C), C82(H82A,H82B,H82C), C82B(H82D,H82E,H82F), C86(H86A,H86B,H86C),
 C86B(H86D,H86E,H86F), C90(H90A,H90B,H90C), C90B(H90D,H90E,H90F), C94(H94A,H94B,
 H94C), C94B(H94D,H94E,H94F), C99(H99A,H99B,H99C), C103(H10G,H10H,H10I),
 C107(H10R,H10S,H10T), C207(H20C,H20D,H20E)
;
_olex2_submission_special_instructions 'No special instructions were received'