Construction and two-dimensional assembly of double-shell Na@Sn6L6@Sn3L3 clusters through tetrahedral citrate ligands
Zhu, Yu; Li, Dong-Sheng; Zhang, Jian; Zhang, Lei; Chemical Communications  (2022) –; doi:10.1039/D2CC01824A

data_7129983
_publ_section_title
;
 Construction and two-dimensional assembly of double-shell Na@Sn6L6@Sn3L3
 clusters through tetrahedral citrate ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01824A
_journal_year                    2022
_chemical_formula_moiety         'C114 H177 Na3 O69 Sn9, 5[C2H6O]'
_chemical_formula_sum            'C124 H207 Na3 O74 Sn9'
_chemical_formula_weight         4019.06
_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
_audit_creation_date             2022-03-31
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.03.10 svn.r54f81f84 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-04-06 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.322(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.425(3)
_cell_length_b                   28.029(4)
_cell_length_c                   31.983(5)
_cell_measurement_reflns_used    46184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5243
_cell_measurement_theta_min      2.0431
_cell_volume                     17409(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  MM007-Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            117173
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.044
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2146
_refine_ls_number_reflns         32298
_refine_ls_number_restraints     1450
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0697P)^2^+4.9965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26421
_reflns_number_total             32298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01824a2.cif
_cod_data_source_block           x_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        17409(4)
_cod_database_code               7129983
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 = C2-C3 = C3-C4 = C1-C2B = C2B-C3B = C3B-C4B
 1.52 with sigma of 0.02
 C5-C6 = C6-C7 = C7-C8 = C5-C6B = C6B-C7B = C7B-C8B
 1.52 with sigma of 0.02
 C9-C10 = C10-C11 = C11-C12 = C9-C10B = C10B-C11B = C11B-C12B
 1.52 with sigma of 0.01
 C9-C11 = C10-C12 = C9-C11B = C10B-C12B
 2.45 with sigma of 0.02
 C13-C14 = C14-C15 = C15-C16 = C13-C14B = C14B-C15B = C15B-C16B
 1.52 with sigma of 0.02
 C17-C18 = C18-C19 = C19-C20 = C17-C18B = C18B-C19B = C19B-C20B
 1.52 with sigma of 0.02
 C21-C22 = C22-C23 = C23-C24 = C21-C22B = C22B-C23B = C23B-C24B
 1.52 with sigma of 0.02
 C25-C26 = C26-C27 = C27-C28 = C25-C26B = C26B-C27B = C27B-C28B
 1.52 with sigma of 0.02
 C29-C30 = C30-C31 = C31-C32 = C29B-C30B = C30B-C31B = C31B-C32B
 1.52 with sigma of 0.02
 C33-C34 = C34-C35 = C35-C36 = C33-C34B = C34B-C35B = C35B-C36B
 1.52 with sigma of 0.02
 C122-C123 = C124-C125 = C126-C127 = C126-C27D = C128-C129
 1.52 with sigma of 0.02
 C130-C131 = C132-C133 = C134-C135 = C136-C137 = C138-C139
 1.52 with sigma of 0.02
 C140-C141 = C142-C143 = C144-C145
 1.52 with sigma of 0.02
 C122-C23D = C124-C25D = C128-C29D = C30D-C31D = C34D-C35D
 1.52 with sigma of 0.02
 C38D-C39D = C40D-C41D = C142-C43D = C44D-C45D
 1.52 with sigma of 0.02
 O99-C144 = O99-C44D
 1.45 with sigma of 0.02
 O59-C134 = O59-C34D
 1.45 with sigma of 0.02
 O106-C138 = O106-C38D
 1.45 with sigma of 0.02
 O104-C140 = O104-C40D
 1.45 with sigma of 0.02
 C1-C3 = C2-C4 = C1-C3B = C2B-C4B
 2.45 with sigma of 0.02
 C5-C7 = C6-C8 = C5-C7B = C6B-C8B
 2.45 with sigma of 0.02
 C13-C15 = C14-C16 = C13-C15B = C14B-C16B
 2.45 with sigma of 0.02
 C17-C19 = C18-C20 = C17-C19B = C18B-C20B
 2.45 with sigma of 0.02
 C21-C23 = C22-C24 = C21-C23B = C22B-C24B
 2.45 with sigma of 0.02
 C25-C27 = C26-C28 = C25-C27B = C26B-C28B
 2.45 with sigma of 0.02
 C29-C31 = C30-C32 = C29B-C31B = C30B-C32B
 2.45 with sigma of 0.02
 C33-C35 = C34-C36 = C33-C35B = C34B-C36B
 2.45 with sigma of 0.02
 O99-C145 = O99-C45D
 2.4 with sigma of 0.02
 O59-C135 = O59-C35D
 2.4 with sigma of 0.02
 O106-C139 = O106-C39D
 2.4 with sigma of 0.01
 O104-C141 = O104-C41D
 2.4 with sigma of 0.02
 Sn8-C29 \\sim Sn8-C29B
 with sigma of 0.02
 Sn8-C30 \\sim Sn8-C30B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C2B \\sim C3B \\sim C4B: within 3.8A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 3.8A
C6 \\sim C7 \\sim C8 \\sim C6B \\sim C7B \\sim C8B: within 3.8A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 3.8A
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C10B \\sim C11B \\sim C12B: within 3.8A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 3.8A
C14 \\sim C15 \\sim C16 \\sim C14B \\sim C15B \\sim C16B: within 3.8A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 3.8A
C18 \\sim C19 \\sim C20 \\sim C18B \\sim C19B \\sim C20B: within 3.8A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 3.8A
C22 \\sim C23 \\sim C24 \\sim C22B \\sim C23B \\sim C24B: within 3.8A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 3.8A
C26 \\sim C27 \\sim C28 \\sim C26B \\sim C27B \\sim C28B: within 3.8A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 3.8A
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C29B \\sim C30B \\sim C31B \\sim C32B:
within 3.8A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 3.8A
C34 \\sim C35 \\sim C36 \\sim C34B \\sim C35B \\sim C36B: within 3.8A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 3.8A
C123 \\sim C23D: within 3.8A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3.8A
C125 \\sim C25D: within 3.8A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3.8A
C127 \\sim C27D: within 3.8A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3.8A
C129 \\sim C29D: within 3.8A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3.8A
C130 \\sim C131 \\sim C30D \\sim C31D: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
C134 \\sim C135 \\sim C34D \\sim C35D: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
C138 \\sim C139 \\sim C38D \\sim C39D: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
C140 \\sim C141 \\sim C40D \\sim C41D: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
C143 \\sim C43D: within 3.8A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3.8A
C144 \\sim C145 \\sim C44D \\sim C45D: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
Uanis(C138) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C38D) \\sim Ueq,
Uanis(C39D) \\sim Ueq, Uanis(O124) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C29D) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C27D) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C140) \\sim Ueq, Uanis(C40D) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C30D) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C44D) \\sim Ueq, Uanis(C27D) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C23B) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H1BC)=Sof(H1BD)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(H5BC)=Sof(H5BD)=Sof(C6B)=Sof(H6BA)=
 Sof(H6BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=
 Sof(H9BC)=Sof(H9BD)=Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11C)=
 Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(H13C)=Sof(H13D)=
 Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18C)=
 Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C20B)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=
 Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(H25C)=
 Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29C)=Sof(H29D)=
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=
 Sof(H34D)=Sof(C35B)=Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(H12I)=Sof(H12J)=Sof(C23D)=Sof(H23E)=Sof(H23F)=Sof(H23G)=
 Sof(H12P)=Sof(H12Q)=Sof(C25D)=Sof(H25E)=Sof(H25F)=Sof(H25G)=Sof(HC)=Sof(HD)=
 Sof(C29D)=Sof(H29E)=Sof(H29F)=Sof(H29G)=Sof(C30D)=Sof(H30E)=Sof(H30F)=
 Sof(C31D)=Sof(H31E)=Sof(H31F)=Sof(H31G)=Sof(C34D)=Sof(H34E)=Sof(H34F)=
 Sof(C35D)=Sof(H35E)=Sof(H35F)=Sof(H35G)=Sof(H14L)=Sof(H14M)=Sof(C43D)=
 Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44D)=Sof(H44C)=Sof(H44D)=Sof(C45D)=
 Sof(H45A)=Sof(H45B)=Sof(H45C)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(H5AA)=Sof(H5AB)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(H9AA)=Sof(H9AB)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(H12G)=Sof(H12H)=Sof(C123)=
 Sof(H12K)=Sof(H12L)=Sof(H12M)=Sof(H12N)=Sof(H12O)=Sof(C125)=Sof(H12R)=
 Sof(H12S)=Sof(H12T)=Sof(H12Z)=Sof(HB)=Sof(C129)=Sof(H12)=Sof(HE)=Sof(HF)=
 Sof(C130)=Sof(H13E)=Sof(H13F)=Sof(C131)=Sof(H13G)=Sof(H13H)=Sof(H13I)=
 Sof(C134)=Sof(H13O)=Sof(H13P)=Sof(C135)=Sof(H13Q)=Sof(H13R)=Sof(H13S)=
 Sof(H14J)=Sof(H14K)=Sof(C143)=Sof(H14N)=Sof(H14O)=Sof(H14P)=Sof(C144)=
 Sof(H14Q)=Sof(H14R)=Sof(C145)=Sof(H14S)=Sof(H14T)=Sof(H14U)=FVAR(1)
 Sof(H12W)=Sof(H12X)=Sof(C27D)=Sof(H27E)=Sof(H27F)=Sof(H27G)=Sof(C38D)=
 Sof(H38A)=Sof(H38B)=Sof(C39D)=Sof(H39C)=Sof(H39D)=Sof(H39E)=1-FVAR(2)
 Sof(H12U)=Sof(H12V)=Sof(C127)=Sof(H12Y)=Sof(H)=Sof(HA)=Sof(C138)=Sof(H13Y)=
 Sof(HG)=Sof(C139)=Sof(H13Z)=Sof(HH)=Sof(HI)=FVAR(2)
 Sof(C40D)=Sof(H40A)=Sof(H40B)=Sof(C41D)=Sof(H41C)=Sof(H41D)=Sof(H41E)=1-FVAR(3)
 Sof(C140)=Sof(H14E)=Sof(H14F)=Sof(C141)=Sof(H14G)=Sof(H14H)=Sof(H14I)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD), C2(H2A,H2B), C3(H3A,H3B), C2B(H2BA,H2BB),
 C3B(H3BA,H3BB), C5(H5AA,H5AB), C5(H5BC,H5BD), C6(H6A,H6B), C7(H7A,H7B),
 C6B(H6BA,H6BB), C7B(H7BA,H7BB), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B),
 C11(H11A,H11B), C10B(H10C,H10D), C11B(H11C,H11D), C13(H13A,H13B), C13(H13C,
 H13D), C14(H14A,H14B), C15(H15A,H15B), C14B(H14C,H14D), C15B(H15C,H15D),
 C17(H17A,H17B), C17(H17C,H17D), C18(H18A,H18B), C19(H19A,H19B), C18B(H18C,
 H18D), C19B(H19C,H19D), C21(H21A,H21B), C21(H21C,H21D), C22(H22A,H22B),
 C23(H23A,H23B), C22B(H22C,H22D), C23B(H23C,H23D), C25(H25A,H25B), C25(H25C,
 H25D), C26(H26A,H26B), C27(H27A,H27B), C26B(H26C,H26D), C27B(H27C,H27D),
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C29B(H29C,H29D), C30B(H30C,
 H30D), C31B(H31C,H31D), C33(H33A,H33B), C33(H33C,H33D), C34(H34A,H34B),
 C35(H35A,H35B), C34B(H34C,H34D), C35B(H35C,H35D), C39(H39A,H39B), C41(H41A,
 H41B), C44(H44A,H44B), C47(H47A,H47B), C51(H51A,H51B), C52(H52A,H52B),
 C57(H57A,H57B), C58(H58A,H58B), C61(H61A,H61B), C63(H63A,H63B), C66(H66A,H66B),
  C69(H69A,H69B), C72(H72A,H72B), C74(H74A,H74B), C79(H79A,H79B), C80(H80A,
 H80B), C85(H85A,H85B), C86(H86A,H86B), C122(H12G,H12H), C122(H12I,H12J),
 C124(H12N,H12O), C124(H12P,H12Q), C126(H12U,H12V), C126(H12W,H12X), C128(H12Z,
 HB), C128(HC,HD), C130(H13E,H13F), C30D(H30E,H30F), C132(H13J,H13K), C134(H13O,
 H13P), C34D(H34E,H34F), C136(H13T,H13U), C138(H13Y,HG), C38D(H38A,H38B),
 C140(H14E,H14F), C40D(H40A,H40B), C142(H14J,H14K), C142(H14L,H14M), C144(H14Q,
 H14R), C44D(H44C,H44D)
5.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C4B(H4BA,H4BB,H4BC), C8(H8A,H8B,H8C), C8B(H8BA,H8BB,H8BC),
 C12(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C16(H16A,H16B,H16C), C16B(H16D,H16E,
 H16F), C20(H20A,H20B,H20C), C20B(H20D,H20E,H20F), C24(H24A,H24B,H24C),
 C24B(H24D,H24E,H24F), C28(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C32(H32A,H32B,
 H32C), C32B(H32D,H32E,H32F), C36(H36A,H36B,H36C), C36B(H36D,H36E,H36F),
 C123(H12K,H12L,H12M), C23D(H23E,H23F,H23G), C125(H12R,H12S,H12T), C25D(H25E,
 H25F,H25G), C127(H12Y,H,HA), C27D(H27E,H27F,H27G), C129(H12,HE,HF), C29D(H29E,
 H29F,H29G), C131(H13G,H13H,H13I), C31D(H31E,H31F,H31G), C133(H13L,H13M,H13N),
 C135(H13Q,H13R,H13S), C35D(H35E,H35F,H35G), C137(H13V,H13W,H13X), C139(H13Z,HH,
 HI), C39D(H39C,H39D,H39E), C141(H14G,H14H,H14I), C41D(H41C,H41D,H41E),
 C143(H14N,H14O,H14P), C43D(H43A,H43B,H43C), C145(H14S,H14T,H14U), C45D(H45A,
 H45B,H45C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 488 electrons were 
found in a volume of 2614\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 5[C2H6O] per Formula Unit 
which account for 520 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              2851
_shelx_hkl_checksum              48863
_shelx_fab_checksum              59853
_olex2_submission_special_instructions 'No special instructions were received'