Stepwise Assembly and Reversible Structure Transformation of Ligated Titanium Coated Bismuth-Oxo Cores: Shell Morphology Engineering for Enhanced Chemical Fixation of CO2
Zhang, Lei; Ding, Qing-Rong; Yu, Yinghua; Cao, Changsheng; Zhang, Jian; Chemical Science  (2022) –; doi:10.1039/D1SC06847D

data_1566246
_publ_section_title
;
 Stepwise Assembly and Reversible Structure Transformation of Ligated
 Titanium Coated Bismuth-Oxo Cores: Shell Morphology Engineering for
 Enhanced Chemical Fixation of CO2
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06847D
_journal_year                    2022
_chemical_formula_moiety         'C286 H204 Bi38 N4 O159 Ti16, 2(C2 H3 N)'
_chemical_formula_sum            'C290 H210 Bi38 N6 O159 Ti16'
_chemical_formula_weight         15030.27
_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             2021-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.5953(2)
_cell_length_b                   37.4685(3)
_cell_length_c                   23.2719(2)
_cell_measurement_reflns_used    79506
_cell_measurement_temperature    110.01(10)
_cell_measurement_theta_max      60.2410
_cell_measurement_theta_min      2.1290
_cell_volume                     19502.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     59.00 100.00   0.50    0.65    --   72.31  77.00 120.00   82
  2  \w    115.00 144.00   0.50    0.65    --   72.31  77.00 120.00   58
  3  \w     92.00 144.00   0.50    0.65    --   72.31  77.00  30.00  104
  4  \w     79.00 112.00   0.50    0.65    --   72.31 125.00  30.00   66
  5  \w    -18.00   9.00   0.50    0.16    --   -1.25 -38.00-180.00   54
  6  \w    -71.00 -38.00   0.50    0.16    --   -1.25 -38.00-180.00   66
  7  \w   -136.00 -84.00   0.50    0.65    --  -74.81-125.00 -30.00  104
  8  \w   -132.00 -52.00   0.50    0.65    --  -74.81 -77.00-120.00  160
  9  \w    -74.00   5.00   0.50    0.16    --   -1.25 -57.00   0.00  158
 10  \w    -71.00  -6.00   0.50    0.65    --  -74.81  38.00-150.00  130
 11  \w    -55.00 -13.00   0.50    0.65    --  -74.81  57.00-150.00   84
 12  \w    -90.00 -43.00   0.50    0.65    --  -74.81 125.00-180.00   94
 13  \w    -85.00 -24.00   0.50    0.65    --  -74.81 125.00-120.00  122
 14  \w    -15.00  71.00   0.50    0.16    --   -1.25  38.00 150.00  172
 15  \w     14.00  77.00   0.50    0.65    --   72.31 -19.00  60.00  126
 16  \w      8.00  94.00   0.50    0.65    --   72.31 -77.00   0.00  172
 17  \w      0.00  89.00   0.50    0.65    --   72.31 -57.00   0.00  178
 18  \w     34.00 109.00   0.50    0.65    --   72.31-125.00 120.00  150
 19  \w     23.00 108.00   0.50    0.65    --   72.31-125.00   0.00  170
 20  \w     35.00  63.00   0.50    0.65    --   72.31-125.00 -60.00   56
 21  \w     82.00 110.00   0.50    0.65    --   72.31-125.00 -60.00   56
 22  \w     69.00 111.00   0.50    0.65    --   72.31-125.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0311134000
_diffrn_orient_matrix_UB_12      0.0267450000
_diffrn_orient_matrix_UB_13      0.0195457000
_diffrn_orient_matrix_UB_21      0.0378063000
_diffrn_orient_matrix_UB_22      0.0236434000
_diffrn_orient_matrix_UB_23      -0.0179492000
_diffrn_orient_matrix_UB_31      -0.0344585000
_diffrn_orient_matrix_UB_32      0.0018852000
_diffrn_orient_matrix_UB_33      -0.0517223000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            210187
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    25.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_description       block
_exptl_crystal_F_000             13540
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.614
_refine_diff_density_min         -2.225
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2109
_refine_ls_number_reflns         34364
_refine_ls_number_restraints     1130
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+646.8680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27506
_reflns_number_total             34364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06847d2.cif
_cod_data_source_block           PTC-283
_cod_database_code               1566246
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         CHONTiBi
_shelx_estimated_absorpt_t_max   0.239
_shelx_estimated_absorpt_t_min   0.188
_diffrn_oxdiff_digest_frames
;
0136d171776c43125e6fa18f382b01423102446b94c
;
_diffrn_oxdiff_digest_hkl
;
014bb2172d62fd0537a4cc74a2aff9e118efd0
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O58-C035
 1.5 with sigma of 0.02
 C48-C03F
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C82, C82
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C68 \\sim C68 \\sim C050 \\sim C186: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C0AA \\sim C0AA \\sim C147 \\sim C199: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C215 \\sim C215 \\sim C199 \\sim C291: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C291 \\sim C291 \\sim C215 \\sim C214: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C88 \\sim C88 \\sim C050 \\sim C176: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O03Q \\sim O03Q \\sim C147 \\sim Ti0Q: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O03Q \\sim O02Y \\sim O02Y \\sim C39 \\sim Ti0R: within 3.8A with sigma of 0.04
and sigma for terminal atoms of 0.08
C60 \\sim C60 \\sim C140 \\sim C04O: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C05D \\sim C05D \\sim C48 \\sim C6AA: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C116 \\sim C116 \\sim C80 \\sim C157: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C186 \\sim C186 \\sim C68 \\sim C182: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C244 \\sim C244 \\sim C6AA \\sim C1AA: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C147 \\sim C147 \\sim C0AA \\sim C214: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C147 \\sim C147 \\sim C214 \\sim C0AA \\sim O03Q: within 3.8A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C5AA)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C182) \\sim Ueq,
Uanis(C199) \\sim Ueq, Uanis(C05D) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O58) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C05D)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(O02Q) \\sim Ueq,
Uanis(O03Y) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C04Q) \\sim Ueq, Uanis(C147)
\\sim Ueq, Uanis(C186) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C02O) \\sim Ueq, Uanis(C02S) \\sim Ueq, Uanis(C02T) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C033) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(C037) \\sim Ueq, Uanis(C038)
\\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C03A) \\sim Ueq, Uanis(C03F) \\sim Ueq,
Uanis(C03G) \\sim Ueq, Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq,
Uanis(C03J) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C03O) \\sim Ueq,
Uanis(C03P) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03U) \\sim Ueq,
Uanis(C03W) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C03V) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C02U) \\sim Ueq, Uanis(C03S) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C100)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C042) \\sim Ueq,
Uanis(C043) \\sim Ueq, Uanis(C046) \\sim Ueq, Uanis(C047) \\sim Ueq,
Uanis(C049) \\sim Ueq, Uanis(C04C) \\sim Ueq, Uanis(C04D) \\sim Ueq,
Uanis(C04F) \\sim Ueq, Uanis(C044) \\sim Ueq, Uanis(C04W) \\sim Ueq,
Uanis(C045) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C04N) \\sim Ueq,
Uanis(C04G) \\sim Ueq, Uanis(C03N) \\sim Ueq, Uanis(C04L) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C04I) \\sim Ueq,
Uanis(C04J) \\sim Ueq, Uanis(C04K) \\sim Ueq, Uanis(C04M) \\sim Ueq,
Uanis(C04O) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C157)
\\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C04P) \\sim Ueq,
Uanis(C04Q) \\sim Ueq, Uanis(C04R) \\sim Ueq, Uanis(C04S) \\sim Ueq,
Uanis(C04T) \\sim Ueq, Uanis(C04U) \\sim Ueq, Uanis(C04V) \\sim Ueq,
Uanis(C04X) \\sim Ueq, Uanis(C04Y) \\sim Ueq, Uanis(C04Z) \\sim Ueq,
Uanis(C050) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C182)
\\sim Ueq, Uanis(C186) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C052) \\sim Ueq,
Uanis(C053) \\sim Ueq, Uanis(C054) \\sim Ueq, Uanis(C055) \\sim Ueq,
Uanis(C056) \\sim Ueq, Uanis(C057) \\sim Ueq, Uanis(C058) \\sim Ueq,
Uanis(C059) \\sim Ueq, Uanis(C05A) \\sim Ueq, Uanis(C05B) \\sim Ueq,
Uanis(C05C) \\sim Ueq, Uanis(C05E) \\sim Ueq, Uanis(C05F) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C04H) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C70) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C244) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C05D) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C291) \\sim Ueq,
Uanis(C215) \\sim Ueq, Uanis(C199) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C199) \\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C157) \\sim Ueq,
Uanis(C176) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C176) \\sim Ueq, Uanis(C176) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C39) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(O041) \\sim Ueq, Uanis(O041)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C6AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C147) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C157) \\sim Ueq,
Uanis(C157) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C182) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(O03E) \\sim Ueq, Uanis(O03E) \\sim Ueq, Uanis(O041) \\sim Ueq,
Uanis(O041) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C214)
\\sim Ueq, Uanis(C214) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C82) \\sim Ueq, Uanis(C82) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(O041) \\sim Ueq, Uanis(O041) \\sim Ueq: with sigma of 0.0001 and sigma
for terminal atoms of 0.0002
Uanis(C214) \\sim Ueq, Uanis(C214) \\sim Ueq: with sigma of 0.0001 and sigma
for terminal atoms of 0.0002
Uanis(C39) = Uanis(C70) = Uanis(C61) = Uanis(C5AA) = Uanis(C5) = Uanis(C41)
Uanis(C56) = Uanis(C82) = Uanis(C04B)
5.a Secondary CH2 refined with riding coordinates:
 C03P(H03B,H03C), C046(H04A,H04B), C04J(H04D,H04E), C04K(H04F,H04H), C052(H05A,
 H05B), C057(H05C,H05D), C059(H05E,H05F), C05F(H05K,H05L)
5.b Aromatic/amide H refined with riding coordinates:
 C02V(H02V), C02W(H02W), C033(H033), C034(H034), C20(H20), C26(H26), C14(H14),
 C21(H21), C03A(H03A), C03G(H03G), C03J(H03J), C03L(H03L), C79(H79), C90(H90),
 C65(H65), C45(H45), C03X(H03X), C86(H86), C100(H100), C63(H63), C042(H042),
 C043(H043), C04C(H04C), C044(H044), C04W(H04W), C045(H045), C03R(H03R),
 C04N(H04N), C04G(H04G), C57(H57), C4AA(H4AA), C3AA(H3AA), C04M(H04M), C60(H60),
  C140(H140), C157(H157), C116(H116), C04P(H04P), C04R(H04R), C04S(H04S),
 C04T(H04T), C04V(H04V), C04Y(H04Y), C88(H88), C176(H176), C182(H182),
 C186(H186), C68(H68), C054(H054), C055(H055), C056(H056), C05A(H05G),
 C05B(H05H), C05C(H05I), C05E(H05J), C34(H34), C37(H37), C44(H44), C55(H55),
 C59(H59), C69(H69), C99(H99), C51(H51), C74(H74), C56(H56), C82(H82), C9(H9),
 C8(H8), C15(H15), C04H(H04I), C30(H30), C70(H70), C61(H61), C5AA(H5AA), C5(H5),
  C41(H41), C244(H244), C6AA(H6AA), C05D(H05M), C1AA(H1AA), C214(H214),
 C291(H291), C215(H215), C199(H199), C0AA(H0AA)
5.c Fitted hexagon refined as free rotating group:
 C035(C1,C20,C26,C14,C21), C03U(C03W,C79,C90,C65,C45), C03X(C02U,C03S,C86,C100,
 C63), C04F(C044,C04W,C045,C03R,C04N), C04G(C03N,C04L,C57,C4AA,C3AA), C04O(C60,
 C140,C157,C116,C80), C050(C88,C176,C182,C186,C68), C165(C51,C74,C56,C82,C04B),
 C2(C9,C8,C15,C04H,C30), C39(C70,C61,C5AA,C5,C41), C244(C6AA,C05D,C48,C2AA,
 C1AA), C147(C214,C291,C215,C199,C0AA)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
5.e Idealised tetrahedral OH refined as rotating group:
 O44(H44A)
;
_shelx_res_checksum              66938
_shelx_hkl_checksum              21624
_shelx_fab_checksum              2653
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.392
_oxdiff_exptl_absorpt_empirical_full_min 0.369