A UOF based on cyclotriphosphazene skeleton: fluorescent sensing of different substituted aldehyde and NACs
Xiao, Yao; You, Zi Xin; Guan, Qing Lin; Sun, Lixian; Xing, Yongheng; Bai, Fengying; Chemical Communications  (2023) –; doi:10.1039/D3CC02660D

data_7131838
_publ_section_title
;
 A UOF based on cyclotriphosphazene skeleton: fluorescent sensing of
 different substituted aldehyde and NACs
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02660D
_journal_year                    2023
_chemical_formula_moiety         'C48 H18 N3 O46 P3 U6, 1[H2O], 7[C3H7NO]'
_chemical_formula_sum            'C48 H22 N3 O46 P3 U6'
_chemical_formula_weight         2897.77
_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     iterative
_audit_creation_date             2023-06-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-23 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.474(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.139(3)
_cell_length_b                   25.914(4)
_cell_length_c                   25.518(3)
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    302.83
_cell_measurement_theta_max      25.045
_cell_measurement_theta_min      2.189
_cell_volume                     13179(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      303.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2153
_diffrn_reflns_av_unetI/netI     0.2288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.190
_exptl_absorpt_coefficient_mu    7.441
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4328
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1150 before and 0.0858 after correction.
The Ratio of minimum to maximum transmission is 0.5808.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       needle
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.009
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1474
_refine_ls_number_reflns         23187
_refine_ls_number_restraints     4356
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0780
_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^)+(0.0455P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9841
_reflns_number_total             23187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02660d2.cif
_cod_data_source_block           11
_cod_database_code               7131838
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.523
_shelx_estimated_absorpt_t_min   0.469
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O10A-C47A = C47A-O9A
 1.25 with sigma of 0.02
 O10-C47 = C47-O9
 1.25 with sigma of 0.02
 C47-C43 = C47A-C43A
 1.5 with sigma of 0.01
 O29A-C24A = C24A-O30A
 1.25 with sigma of 0.02
 O28A-C23A = C23A-O27A
 1.25 with sigma of 0.02
 O24A-C32A = C32A-O23A
 1.25 with sigma of 0.02
 C26A-C32A = C28A-C31A
 1.5 with sigma of 0.01
 O26A-C31A = C31A-O25A
 1.25 with sigma of 0.02
 O8A-C46A = C46A-O7A
 1.25 with sigma of 0.02
 C46A-C45A = C47A-C43A
 1.5 with sigma of 0.01
 O1-C41A
 1.45 with sigma of 0.01
 O30A-C24A = C24A-O29A
 1.25 with sigma of 0.02
 C16A-C11A
 1.5 with sigma of 0.01
 O10A-O9A
 2.165 with sigma of 0.04
 O10-O9
 2.165 with sigma of 0.04
 O28A-O27A
 2.165 with sigma of 0.04
 O29A-O30A
 2.165 with sigma of 0.04
 O24A-O23A
 2.165 with sigma of 0.04
 O26A-O25A
 2.165 with sigma of 0.04
 O8A-O7A
 2.165 with sigma of 0.04
 O30A-O29A
 2.165 with sigma of 0.04
 U6-O25A \\sim U6-O25
 with sigma of 0.02
 O6-C17 \\sim O6-C17A
 with sigma of 0.02
 U6-O26A \\sim U6-O26
 with sigma of 0.02
 U3-O20 \\sim U3-O20A
 with sigma of 0.02
 O5-C30 \\sim O5A-C30A
 with sigma of 0.02
 U3-O19 \\sim U3-O19A
 with sigma of 0.02
 O4-C1A \\sim O4-C1
 with sigma of 0.02
 O1-C41A \\sim O1-C41
 with sigma of 0.02
 P3-O5A \\sim P3-O5
 with sigma of 0.02
 C31A-C28A \\sim C31-C28
 with sigma of 0.02
 C8-C3 \\sim C8A-C3A
 with sigma of 0.02
 C19-C23 \\sim C19A-C23A
 with sigma of 0.02
 C21-C24 \\sim C21A-C24A
 with sigma of 0.02
 C39A-C36A \\sim C39-C36
 with sigma of 0.02
 C23A-C18A \\sim C23A-C20A
 with sigma of 0.02
 C24A-C22A \\sim C24A-C20A
 with sigma of 0.02
 C47A-C42A \\sim C47A-C44A
 with sigma of 0.02
 O1-C42A \\sim O1-C48A
 with sigma of 0.02
 C21A-O29A \\sim C21A-O30A
 with sigma of 0.02
 C43A-O9A \\sim C43A-O10A
 with sigma of 0.02
 C45A-O7A \\sim C45A-O8A
 with sigma of 0.02
 C46A-C48A \\sim C46A-C44A
 with sigma of 0.02
3. Restrained planarity
 C43, C47, O10, O9
 with sigma of 0.1
 C43A, C47A, O10A, O9A
 with sigma of 0.1
 C23A, O27A, O28A, C19A
 with sigma of 0.1
 C21A, C19A, C18A, C22A, C20A, C17A, O6, C24A, C23A
 with sigma of 0.1
 C28A, C27A, C26A, C25A, C29A, C30A, O5A, C32A, C31A
 with sigma of 0.1
 C43A, C45A, C48A, C42A, C44A, C41A, C46A, C47A, O1
 with sigma of 0.1
 C15A, O15A, O16A, C13A
 with sigma of 0.1
 C24A, O30A, O29A, C21A
 with sigma of 0.1
 C35, C37, C38, C34, C36, C33, O2, C40, C39
 with sigma of 0.1
 C36A, C34A, C33A, C37A, C35A, C38A, C39A, O2, C40A
 with sigma of 0.1
 C46A, O8A, O7A, C45A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C28
\\sim C27 \\sim C26 \\sim C25 \\sim C30 \\sim C29 \\sim C31 \\sim C32 \\sim C34
\\sim C33 \\sim C38 \\sim C37 \\sim C36 \\sim C35 \\sim C39 \\sim C40 \\sim C41
\\sim C48 \\sim C45 \\sim C44 \\sim C43 \\sim C42 \\sim C46 \\sim C47 \\sim
C41A \\sim C48A \\sim C45A \\sim C44A \\sim C43A \\sim C42A \\sim C46A \\sim
C47A \\sim C23A \\sim C24A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim
C21A \\sim C22A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim
C14A \\sim C15A \\sim C16A \\sim C1A \\sim C6A \\sim C5A \\sim C4A \\sim C3A
\\sim C2A \\sim C7A \\sim C8A \\sim C28A \\sim C27A \\sim C26A \\sim C25A \\sim
C30A \\sim C29A \\sim C31A \\sim C32A \\sim C34A \\sim C33A \\sim C38A \\sim
C37A \\sim C36A \\sim C35A \\sim C39A \\sim C40A \\sim O1 \\sim O2 \\sim O3
\\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim
O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim O19 \\sim
O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25 \\sim O26 \\sim O27 \\sim
O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33 \\sim O34 \\sim O35 \\sim
O36 \\sim O37 \\sim O38 \\sim O39 \\sim O40 \\sim O41 \\sim O42 \\sim O43 \\sim
O44 \\sim O45 \\sim O46 \\sim O7A \\sim O8A \\sim O9A \\sim O10A \\sim O27A
\\sim O28A \\sim O29A \\sim O30A \\sim O15A \\sim O16A \\sim O17A \\sim O18A
\\sim O19A \\sim O20A \\sim O21A \\sim O22A \\sim O23A \\sim O24A \\sim O25A
\\sim O26A \\sim O5A \\sim O11A \\sim O12A \\sim O13A \\sim O14A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C48A)
\\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C43A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C47A) \\sim Ueq,
Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C3A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A)
\\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C25A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C34A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq,
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim
Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O13) \\sim Ueq,
Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O17)
\\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O20) \\sim Ueq,
Uanis(O21) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O24)
\\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O27) \\sim Ueq,
Uanis(O28) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O31)
\\sim Ueq, Uanis(O32) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O34) \\sim Ueq,
Uanis(O35) \\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(O37) \\sim Ueq, Uanis(O38)
\\sim Ueq, Uanis(O39) \\sim Ueq, Uanis(O40) \\sim Ueq, Uanis(O41) \\sim Ueq,
Uanis(O42) \\sim Ueq, Uanis(O43) \\sim Ueq, Uanis(O44) \\sim Ueq, Uanis(O45)
\\sim Ueq, Uanis(O46) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O8A) \\sim Ueq,
Uanis(O9A) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O27A) \\sim Ueq, Uanis(O28A)
\\sim Ueq, Uanis(O29A) \\sim Ueq, Uanis(O30A) \\sim Ueq, Uanis(O15A) \\sim Ueq,
Uanis(O16A) \\sim Ueq, Uanis(O17A) \\sim Ueq, Uanis(O18A) \\sim Ueq,
Uanis(O19A) \\sim Ueq, Uanis(O20A) \\sim Ueq, Uanis(O21A) \\sim Ueq,
Uanis(O22A) \\sim Ueq, Uanis(O23A) \\sim Ueq, Uanis(O24A) \\sim Ueq,
Uanis(O25A) \\sim Ueq, Uanis(O26A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O11A)
\\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(O13A) \\sim Ueq, Uanis(O14A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O34) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
5. Rigid body (RIGU) restrains
 C1, C6, C5, C4, C3, C2, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C28, C27, C26, C25, C30, C29, C31, C32, C34,
  C33, C38, C37, C36, C35, C39, C40, C41, C48, C45, C44, C43, C42, C46, C47,
 C41A, C48A, C45A, C44A, C43A, C42A, C46A, C47A, C23A, C24A, C17A, C18A, C19A,
 C20A, C21A, C22A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C1A, C6A, C5A,
  C4A, C3A, C2A, C7A, C8A, C28A, C27A, C26A, C25A, C30A, C29A, C31A, C32A, C34A,
  C33A, C38A, C37A, C36A, C35A, C39A, C40A, O1, O2, O3, O4, O5, O6, O7, O8, O9,
 O10, O11, O12, O13, O14, O15, O16, O17, O18, O19, O20, O21, O22, O23, O24, O25,
  O26, O27, O28, O29, O30, O31, O32, O33, O34, O35, O36, O37, O38, O39, O40,
 O41, O42, O43, O44, O45, O46, O7A, O8A, O9A, O10A, O27A, O28A, O29A, O30A,
 O15A, O16A, O17A, O18A, O19A, O20A, O21A, O22A, O23A, O24A, O25A, O26A, O5A,
 O11A, O12A, O13A, O14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(C41A)=Sof(C48A)=Sof(H48A)=Sof(C45A)=Sof(C44A)=Sof(H44A)=Sof(C43A)=
 Sof(C42A)=Sof(H42C)=Sof(C46A)=Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(C47A)=Sof(O10A)=1-
 FVAR(1)
 Sof(C41)=Sof(C48)=Sof(H48)=Sof(C45)=Sof(C44)=Sof(H44)=Sof(C43)=Sof(C42)=
 Sof(H42)=Sof(C46)=Sof(C47)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=FVAR(1)
 Sof(C23A)=Sof(C24A)=Sof(O27A)=Sof(O28A)=Sof(O29A)=Sof(O30A)=Sof(C17A)=
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(C22A)=
 Sof(H22A)=1-FVAR(2)
 Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(C22)=
 Sof(H22)=Sof(C23)=Sof(C24)=Sof(O27)=Sof(O28)=Sof(O29)=Sof(O30)=FVAR(2)
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(C16A)=Sof(O15A)=Sof(O16A)=Sof(O17A)=
 Sof(O18A)=1-FVAR(3)
 Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(C16)=Sof(O15)=Sof(O16)=Sof(O17)=Sof(O18)=FVAR(3)
 Sof(C1A)=Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(C2A)=
 Sof(H2A)=Sof(C7A)=Sof(C8A)=Sof(O19A)=Sof(O20A)=Sof(O21A)=Sof(O22A)=1-FVAR(4)
 Sof(C1)=Sof(C6)=Sof(H6)=Sof(C5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(C2)=Sof(H2)=
 Sof(C7)=Sof(C8)=Sof(O19)=Sof(O20)=Sof(O21)=Sof(O22)=FVAR(4)
 Sof(C28A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=Sof(C25A)=Sof(H25A)=Sof(C30A)=
 Sof(C29A)=Sof(H29A)=Sof(C31A)=Sof(C32A)=Sof(O23A)=Sof(O24A)=Sof(O25A)=
 Sof(O26A)=Sof(O5A)=1-FVAR(5)
 Sof(C28)=Sof(C27)=Sof(H27)=Sof(C26)=Sof(C25)=Sof(H25)=Sof(C30)=Sof(C29)=
 Sof(H29)=Sof(C31)=Sof(C32)=Sof(O5)=Sof(O23)=Sof(O24)=Sof(O25)=Sof(O26)=FVAR(5)
 Sof(C34A)=Sof(C33A)=Sof(H33A)=Sof(C38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=
 Sof(C35A)=Sof(H35A)=Sof(C39A)=Sof(C40A)=Sof(O11A)=Sof(O12A)=Sof(O13A)=
 Sof(O14A)=1-FVAR(6)
 Sof(C34)=Sof(C33)=Sof(H33)=Sof(C38)=Sof(C37)=Sof(H37)=Sof(C36)=Sof(C35)=
 Sof(H35)=Sof(C39)=Sof(C40)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(O14)=FVAR(6)
7.a Secondary CH2 refined with riding coordinates:
 O39(H39A,H39B), O42(H42A,H42B)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C2(H2), C10(H10), C12(H12), C14(H14), C18(H18), C20(H20),
 C22(H22), C27(H27), C25(H25), C29(H29), C33(H33), C37(H37), C35(H35), C48(H48),
  C44(H44), C42(H42), C48A(H48A), C44A(H44A), C42A(H42C), C18A(H18A),
 C20A(H20A), C22A(H22A), C10A(H10A), C12A(H12A), C14A(H14A), C6A(H6A), C4A(H4A),
  C2A(H2A), C27A(H27A), C25A(H25A), C29A(H29A), C33A(H33A), C37A(H37A),
 C35A(H35A)
7.c Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2), C9(C10,C11,C12,C13,C14), C17(C18,C19,C20,C21,C22),
 C28(C27,C26,C25,C30,C29), C34(C33,C38,C37,C36,C35), C41(C48,C45,C44,C43,C42),
 C41A(C48A,C45A,C44A,C43A,C42A), C17A(C18A,C19A,C20A,C21A,C22A), C9A(C10A,C11A,
 C12A,C13A,C14A), C1A(C6A,C5A,C4A,C3A,C2A), C28A(C27A,C26A,C25A,C30A,C29A),
 C34A(C33A,C38A,C37A,C36A,C35A)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1183 electrons were 
found in a volume of 7653\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O], 7[C3H7NO] per Asymmetric Unit 
which account for 1160 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              8146
_shelx_hkl_checksum              93692
_shelx_fab_checksum              28946
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'