Dithienylethene-based supramolecular chiroptical switch in phosphate-coordination-driven 2 : 2 duplexes.
Lu, Mengxue; Sun, Xiao-Wen; Wang, Ji; Zhao, Wei; Ma, Hongwei; Yang, Xiao-Juan; Wu, Biao; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8841–8845; doi:10.1039/d5dt00421g

data_7718616
_publ_section_title
;
 Dithienylethene-based supramolecular chiroptical switch in
 phosphate-coordination-driven 2&#x2009;:&#x2009;2 duplexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8841
_journal_page_last               8845
_journal_paper_doi               10.1039/d5dt00421g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C204 H232 F12 K5.5 N28 O53 S4, 2(O4 P), C4 H10 O, C2 H3 N, C6 H12 K0.5 O3, 5[C4H10O], 3[C2H3N], 1[H2O]'
_chemical_formula_sum            'C242 H318 F12 K6 N32 O71 P2 S4'
_chemical_formula_weight         5464.05
_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             2025-04-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-04-26 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                91.552(2)
_cell_angle_beta                 100.437(2)
_cell_angle_gamma                116.519(2)
_cell_formula_units_Z            2
_cell_length_a                   23.872(2)
_cell_length_b                   23.947(2)
_cell_length_c                   28.949(3)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      19.24
_cell_measurement_theta_min      2.22
_cell_volume                     14453(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffracometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1549
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            149754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        19.980
_diffrn_reflns_theta_max         19.980
_diffrn_reflns_theta_min         2.128
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.0873 after correction.
The Ratio of minimum to maximum transmission is 0.8098.
The \l/2 correction factor is Not present.
;
_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    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             5756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3056
_refine_ls_number_reflns         26848
_refine_ls_number_restraints     1267
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1518P)^2^+65.9346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.3155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15360
_reflns_number_total             26848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00421g2.cif
_cod_data_source_block           l2(po4)2(18-c-6-k)6
_cod_depositor_comments          'Adding full bibliography for 7718616.cif.'
_cod_database_code               7718616
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F07R-C217
 1.34 with sigma of 0.02
 C209-C210
 1.53 with sigma of 0.02
 O9-C209 = O4-C210
 1.42 with sigma of 0.02
 O9-C209 = O4-C210 = O4-C211 = O5-C212
 1.42 with sigma of 0.02
 C209-C210 = C211-C212
 1.53 with sigma of 0.02
 C209-C208
 2.365 with sigma of 0.02
 C210-C209
 1.53 with sigma of 0.02
 O9-C163 = O9-C209 = O4-C210 = O4-C164
 1.42 with sigma of 0.02
 C210-K1 = K1-C209
 3.6 with sigma of 0.02
 C163-C208 = C208-C209
 2.365 with sigma of 0.02
 C164-C163
 1.53 with sigma of 0.02
 C163-K1 = K1-C164
 3.6 with sigma of 0.02
 C219-K8 = K8-C218
 3.6 with sigma of 0.02
 O53-C149 = O48-C150
 1.42 with sigma of 0.02
 K8-O66 = K8-O68 = K8-O67
 2.8 with sigma of 0.02
 C149-C150
 1.53 with sigma of 0.02
 K8-O69
 2.8 with sigma of 0.02
 C149-C148
 2.365 with sigma of 0.02
 C219-C218
 1.53 with sigma of 0.02
 K4-O65A = K4-O64A = K4-O63A
 2.8 with sigma of 0.02
 O65A-C1A = O65A-C1C = O64A-C1B = O64A-C230 = O63A-C1D = O63A-C1E
 1.42 with sigma of 0.02
 O66-C219 = O68-C218
 1.42 with sigma of 0.02
 K8-O70
 2.8 with sigma of 0.02
 K8-O72
 2.8 with sigma of 0.02
 C1E_$1-C1A = C1C-C1B = C230-C1D = C1E-C1A_$1
 1.53 with sigma of 0.02
 C1A-C1C = C1B-C230 = C1D-C1E
 2.365 with sigma of 0.02
 C226-K8 = K8-C228
 3.6 with sigma of 0.02
 C1C-K4 = K4-C1B
 3.6 with sigma of 0.02
 C222-K8 = K8-C229
 3.6 with sigma of 0.02
 C1A-K4 = K4-C1E
 3.6 with sigma of 0.02
 C225-K8 = K8-C227
 3.6 with sigma of 0.02
 C1D-K4 = K4-C230
 3.6 with sigma of 0.02
 C224-K8 = K8-C223
 3.6 with sigma of 0.02
 C220-K8 = K8-C221
 3.6 with sigma of 0.02
 N29-C192
 1.17 with sigma of 0.002
 C141-C142 = C139-C140
 1.53 with sigma of 0.02
 O49-C140
 1.42 with sigma of 0.02
 C139-K7 = K7-C140
 3.6 with sigma of 0.02
 K7-O48 = K7-O49
 2.8 with sigma of 0.02
 N29-C191
 2.68 with sigma of 0.002
 K7-C141 = K7-C142
 3.6 with sigma of 0.02
 O51-C144 = O50-C143
 1.42 with sigma of 0.02
 C144-C143
 1.53 with sigma of 0.02
 C192-C191
 1.51 with sigma of 0.002
 C150-C139
 2.365 with sigma of 0.02
 C221-C220
 1.53 with sigma of 0.02
 O66-C221 = O67-C220
 1.42 with sigma of 0.02
 O69-C222
 1.42 with sigma of 0.02
 O67-C223
 1.42 with sigma of 0.02
 C224-C223
 1.53 with sigma of 0.02
 O72-C224
 1.42 with sigma of 0.02
 O68-C226 = O70-C225
 1.42 with sigma of 0.02
 C227-C225
 1.53 with sigma of 0.02
 O72-C227
 1.42 with sigma of 0.02
 C228-C226
 1.53 with sigma of 0.02
 O69-C228
 1.42 with sigma of 0.02
 C229-C222
 1.53 with sigma of 0.02
 O70-C229
 1.42 with sigma of 0.02
 H9-H10
 2.01 with sigma of 0.001
 C210-C211 = C211-C164
 2.365 with sigma of 0.02
 C221-C219 = C218-C226 = C228-C222 = C229-C225 = C227-C224 = C223-C220
 2.365 with sigma of 0.04
 C35-F2
 2.2 with sigma of 0.04
 C143-C142 \\sim C141-C140 \\sim C139-C150 \\sim C149-C148 \\sim C147-C146
\\sim C145-C144
 with sigma of 0.02
 O66-C218 \\sim O68-C219
 with sigma of 0.02
 O50-C141 \\sim C142-O49
 with sigma of 0.02
 C141-K7 \\sim K7-C142
 with sigma of 0.02
 O48-C140 \\sim C139-O49
 with sigma of 0.02
 O69-C226 \\sim O68-C228
 with sigma of 0.02
 F03S-C217 \\sim F4-C35
 with sigma of 0.02
 O69-C229 \\sim O70-C222
 with sigma of 0.02
 C225-O72 \\sim C227-O70
 with sigma of 0.02
 O72-C223 \\sim C224-O67
 with sigma of 0.02
 C34-C217 \\sim C34-C35
 with sigma of 0.02
 O67-C221 \\sim C220-O66
 with sigma of 0.02
 C36-C217 \\sim C36-C35
 with sigma of 0.02
 F07R-C217 \\sim F3-C35
 with sigma of 0.02
 F03S-C34 \\sim F4-C34
 with sigma of 0.04
 F03S-C36 \\sim F4-C36
 with sigma of 0.04
 F03S-F07R \\sim F4-F3
 with sigma of 0.04
 C34-F07R \\sim C34-F3
 with sigma of 0.04
 C36-F07R \\sim C36-F3
 with sigma of 0.04
3. Rigid bond restraints
 C171, O62, C170, C169, C172
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O8 \\sim O6 \\sim O7 \\sim O5 \\sim C216 \\sim O9 \\sim C214 \\sim C215 \\sim
O4 \\sim C206 \\sim C207 \\sim C208 \\sim C212 \\sim C213 \\sim C205 \\sim C210
\\sim C209 \\sim C211 \\sim K1 \\sim C163 \\sim C164: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O50 \\sim O51 \\sim O49 \\sim O48 \\sim C145 \\sim C143 \\sim C144 \\sim C139
\\sim C150 \\sim C141 \\sim C142 \\sim C140 \\sim C149 \\sim O66 \\sim O67
\\sim O68 \\sim O70 \\sim C218 \\sim C219 \\sim O69 \\sim C224 \\sim C220 \\sim
C223 \\sim C221 \\sim C222 \\sim O72 \\sim C225 \\sim C226 \\sim C227 \\sim
C228 \\sim C229 \\sim O52 \\sim O53 \\sim C147 \\sim C146 \\sim C148: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C1A \\sim O64A \\sim O63A \\sim O65A \\sim C1E \\sim C230 \\sim C1B \\sim C1D
\\sim C1C: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C191 \\sim C192 \\sim N29: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O62 \\sim C170 \\sim C171 \\sim C169 \\sim C172: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
F07R \\sim C217 \\sim C35 \\sim F3 \\sim F03S \\sim F4: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C37 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C217: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O8) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O5) \\sim
Ueq, Uanis(C216) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C214) \\sim Ueq,
Uanis(C215) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C207)
\\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C213) \\sim Ueq,
Uanis(C205) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C209) \\sim Ueq,
Uanis(C211) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(O52) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(O51) \\sim Ueq, Uanis(O53)
\\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(O48) \\sim Ueq, Uanis(C145) \\sim Ueq,
Uanis(C147) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C146) \\sim Ueq,
Uanis(C144) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C150) \\sim Ueq,
Uanis(C141) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C142) \\sim Ueq,
Uanis(C140) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(O66) \\sim Ueq, Uanis(O67)
\\sim Ueq, Uanis(O68) \\sim Ueq, Uanis(O70) \\sim Ueq, Uanis(C218) \\sim Ueq,
Uanis(C219) \\sim Ueq, Uanis(O69) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C220)
\\sim Ueq, Uanis(C223) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C222) \\sim Ueq,
Uanis(O72) \\sim Ueq, Uanis(C225) \\sim Ueq, Uanis(C226) \\sim Ueq, Uanis(C227)
\\sim Ueq, Uanis(C228) \\sim Ueq, Uanis(C229) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C1A) \\sim Ueq, Uanis(O64A) \\sim Ueq, Uanis(O63A) \\sim Ueq, Uanis(O65A)
\\sim Ueq, Uanis(C230) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1D) \\sim Ueq,
Uanis(C1E) \\sim Ueq, Uanis(C1C) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N29) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(C191) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C171) \\sim Ueq, Uanis(O62) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C169)
\\sim Ueq, Uanis(C172) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
5. Others
 Sof(C35)=Sof(F3)=Sof(F4)=Sof(K8)=Sof(O66)=Sof(O67)=Sof(O68)=Sof(O70)=
 Sof(C218)=Sof(H21M)=Sof(H21N)=Sof(C219)=Sof(H21O)=Sof(H21P)=Sof(O69)=Sof(C224)=
 Sof(H22A)=Sof(H22B)=Sof(C220)=Sof(H22C)=Sof(H22D)=Sof(C223)=Sof(H22E)=
 Sof(H22F)=Sof(C221)=Sof(H22G)=Sof(H22H)=Sof(C222)=Sof(H22I)=Sof(H22J)=Sof(O72)=
 Sof(C225)=Sof(H22K)=Sof(H22L)=Sof(C226)=Sof(H22M)=Sof(H22N)=Sof(C227)=
 Sof(H22O)=Sof(H22P)=Sof(C228)=Sof(H22Q)=Sof(H22R)=Sof(C229)=Sof(H22S)=
 Sof(H22T)=1-FVAR(1)
 Sof(K7)=Sof(F03S)=Sof(O52)=Sof(O50)=Sof(F07R)=Sof(O51)=Sof(O53)=Sof(O49)=
 Sof(O48)=Sof(C217)=Sof(C145)=Sof(H14A)=Sof(H14B)=Sof(C147)=Sof(H14C)=Sof(H14D)=
 Sof(C143)=Sof(H14E)=Sof(H14F)=Sof(C146)=Sof(H14G)=Sof(H14H)=Sof(C144)=
 Sof(H14I)=Sof(H14J)=Sof(C139)=Sof(H13A)=Sof(H13B)=Sof(C150)=Sof(H15S)=
 Sof(H15T)=Sof(C141)=Sof(H14K)=Sof(H14L)=Sof(C148)=Sof(H14M)=Sof(H14N)=
 Sof(C142)=Sof(H14O)=Sof(H14P)=Sof(C140)=Sof(H14Q)=Sof(H14R)=Sof(C149)=
 Sof(H14S)=Sof(H14T)=FVAR(1)
 Sof(C164)=Sof(C163)=1-FVAR(2)
 Sof(C210)=Sof(C209)=FVAR(2)
 Fixed Sof: K4(0.5)
6.a Riding coordinates:
 C169(H16H,H16I,H16J), C172(H17R,H17S,H17T)
6.b Secondary CH2 refined with riding coordinates:
 C152(H15A,H15B), C151(H15C,H15D), C196(H19B,H19C), C189(H18B,H18C), C202(H20A,
 H20B), C153(H15E,H15F), C162(H16B,H16C), C198(H19D,H19E), C154(H15G,H15H),
 C195(H19F,H19G), C194(H19H,H19I), C190(H19J,H19K), C199(H19L,H19M), C188(H18D,
 H18E), C204(H20C,H20D), C197(H19N,H19O), C201(H20E,H20F), C200(H20G,H20H),
 C158(H15I,H15J), C193(H19P,H19Q), C187(H18F,H18G), C161(H16D,H16E), C157(H15K,
 H15L), C155(H15M,H15N), C174(H17B,H17C), C159(H15O,H15P), C185(H18H,H18I),
 C186(H18J,H18K), C203(H20I,H20J), C160(H16F,H16G), C216(H21A,H21B), C175(H17D,
 H17E), C184(H18L,H18M), C214(H21C,H21D), C183(H18N,H18O), C173(H17F,H17G),
 C156(H15Q,H15R), C176(H17H,H17I), C215(H21E,H21F), C177(H17J,H17K), C180(H18P,
 H18Q), C179(H17L,H17M), C178(H17N,H17O), C182(H18R,H18S), C206(H20K,H20L),
 C207(H20M,H20N), C208(H20O,H20P), C212(H21G,H21H), C181(H18T,H18U), C213(H21I,
 H21J), C145(H14A,H14B), C205(H20Q,H20R), C147(H14C,H14D), C143(H14E,H14F),
 C170(H17P,H17Q), C146(H14G,H14H), C144(H14I,H14J), C171(H17U,H17V), C139(H13A,
 H13B), C150(H15S,H15T), C141(H14K,H14L), C148(H14M,H14N), C142(H14O,H14P),
 C140(H14Q,H14R), C211(H21K,H21L), C149(H14S,H14T), C218(H21M,H21N), C219(H21O,
 H21P), C224(H22A,H22B), C220(H22C,H22D), C223(H22E,H22F), C221(H22G,H22H),
 C222(H22I,H22J), C225(H22K,H22L), C226(H22M,H22N), C227(H22O,H22P), C228(H22Q,
 H22R), C229(H22S,H22T), C230(H23B,H23C), C1A(H1AA,H1AB), C1B(H1BA,H1BB),
 C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB)
6.c Aromatic/amide H refined with riding coordinates:
 N23(H23), N24(H24), N9(H9), N7(H7), N8(H8), N25(H25), N26(H26), N19(H19),
 N11(H11), N12(H12), N3(H3), N17(H17), N13(H13), N2(H2), N27(H27), N20(H20),
 N10(H10), N6(H6), N22(H22), N16(H16), N18(H18), N5(H5), N21(H21), C27(H27A),
 C26(H26A), C24(H24A), C23(H23A), C16(H16A), C17(H17A), C18(H18A), C19(H19A),
 N4(H4), C85(H85), C86(H86), C87(H87), C96(H96), C58(H58), C59(H59), C60(H60),
 C61(H61), C81(H81), C80(H80), C79(H79), C78(H78), C44(H44), C45(H45), C47(H47),
  C48(H48), C65(H65), C66(H66), C68(H68), C69(H69), C91(H91), C92(H92),
 C94(H94), C95(H95), C9(H9A), C10(H10A), C11(H11A), C12(H12A), C29(H29),
 C98(H98), C113(H113), C114(H114), C116(H116), C117(H117), C134(H134),
 C135(H135), C137(H137), C138(H138), C41(H41), C51(H51), C52(H52), C53(H53),
 C54(H54), C74(H74), C72(H72), C71(H71), C75(H75), C123(H123), C122(H122),
 C121(H121), C120(H120), C3(H3A), C2(H2A), C6(H6A), C5(H5A), C110(H110),
 C130(H130), C129(H129), C128(H128), C127(H127)
6.d Fitted hexagon refined as free rotating group:
 C15(C16,C17,C18,C19,C20), C84(C85,C86,C87,C96,C88), C57(C58,C59,C60,C61,C62),
 C77(C82,C81,C80,C79,C78), C43(C44,C45,C46,C47,C48), C64(C65,C66,C67,C68,C69),
 C90(C91,C92,C93,C94,C95), C8(C9,C10,C11,C12,C13), C113(C114,C115,C116,C117,
 C112), C133(C134,C135,C136,C137,C138), C50(C51,C52,C53,C54,C55), C74(C73,C72,
 C71,C70,C75), C119(C124,C123,C122,C121,C120), C3(C2,C1,C6,C5,C4), C126(C131,
 C130,C129,C128,C127)
6.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C107(H10B,H10C,H10D), C101(H10E,
 H10F,H10G), C191(H19R,H19S,H19T)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 573 electrons were 
found in a volume of 3153\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
5[C4H10O], 3[C2H3N], 1[H2O] per Asymmetric Unit 
which account for 572 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              33414
_shelx_hkl_checksum              65747
_shelx_fab_checksum              14516
_olex2_submission_original_sample_id ' 'Bruker SMART APEX II diffracometer''
_olex2_submission_special_instructions 'No special instructions were received'