Imparting structural robustness of Metal-Organic Cages based on oxo-dimolybdenum clusters
Delaporte , Solène; Abánades Lázaro, Isabel; Lopez-Cabrelles, Javier; Mazarakioti, Eleni C.; Chebourou, Sarah; Vitórica-Yrezábal, Iñigo J.; Giménez-Marqués, Mónica; Minguez Espallargas, Guillermo; Dalton Transactions  (2023) –; doi:10.1039/D3DT02482B

data_7713775
_publ_section_title
;
 Imparting structural robustness of Metal-Organic Cages based on
 oxo-dimolybdenum clusters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02482B
_journal_year                    2023
_chemical_formula_moiety
'C110 H92 Mo12 N22 O62, 6(C2 H8 N), 5.764(C1 H2 Cl2), 2(C0.375 H1.499 Cl0.749)'
_chemical_formula_sum            'C128.51 H154.52 Cl13.02 Mo12 N28 O62'
_chemical_formula_weight         4696.27
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-21 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.113(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.3279(4)
_cell_length_b                   19.6862(3)
_cell_length_c                   27.2810(10)
_cell_measurement_reflns_used    20749
_cell_measurement_temperature    119.6(7)
_cell_measurement_theta_max      19.3930
_cell_measurement_theta_min      2.9560
_cell_volume                     9808.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.6(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -88.00  58.00   1.00   20.00    --  -14.73   0.00  60.00  146
  2  \w    -10.00  88.00   1.00   20.00    --   15.67  38.00 -60.00   98
  3  \w     -6.00  84.00   1.00   20.00    --   15.67  57.00 120.00   90
  4  \w      8.00  76.00   1.00   20.00    --   15.67-129.00  65.95   68
  5  \w    -53.00  37.00   1.00   20.00    --   15.67 -57.00 120.00   90
  6  \w    -14.00  42.00   1.00   20.00    --   15.67  77.00-150.00   56
  7  \w    -42.00  46.00   1.00   20.00    --   15.67 -77.00-120.00   88
  8  \w      7.00  74.00   1.00   20.00    --   15.67-126.00 177.00   67
  9  \w     -6.00  84.00   1.00   20.00    --   15.67  57.00  30.00   90
 10  \w    -33.00  15.00   1.00   20.00    --  -14.73 -77.00 -90.00   48
 11  \w    -68.00  -7.00   1.00   20.00    --  -14.73 118.00-143.34   61
 12  \w    -77.00  -9.00   1.00   20.00    --  -14.73 132.00 119.89   68
 13  \w    -73.00  -7.00   1.00   20.00    --  -14.73 126.00-105.00   66
 14  \w    -45.00  42.00   1.00   20.00    --  -14.73  77.00   0.00   87
 15  \w    -91.00 -39.00   1.00   20.00    --  -14.73-178.00 -60.00   52
 16  \w    -57.00  89.00   1.00   20.00    --   15.67   0.00-180.00  146
 17  \w    -57.00   3.00   1.00   20.00    --   15.67   0.00-120.00   60
 18  \w    -57.00  89.00   1.00   20.00    --   15.67   0.00-150.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107712000
_diffrn_orient_matrix_UB_12      -0.0037992000
_diffrn_orient_matrix_UB_13      -0.0223256000
_diffrn_orient_matrix_UB_21      -0.0372749000
_diffrn_orient_matrix_UB_22      0.0006281000
_diffrn_orient_matrix_UB_23      -0.0159492000
_diffrn_orient_matrix_UB_31      0.0017959000
_diffrn_orient_matrix_UB_32      0.0358271000
_diffrn_orient_matrix_UB_33      -0.0020788000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1428
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            190947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.816
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         2.797
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       plate
_exptl_crystal_F_000             4686
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         10244
_refine_ls_number_restraints     734
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0871
_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^)+(0.1197P)^2^+130.9653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7146
_reflns_number_total             10244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02482b2.cif
_cod_data_source_block           MUV27-py-NH2-DCM
_cod_database_code               7713775
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.943
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-Cl3
 2.916 with sigma of 0.03
 Cl2-C4 = Cl3-C4
 1.771 with sigma of 0.01
 Cl7-Cl8
 2.916 with sigma of 0.03
 Cl7-C5 = Cl8-C5
 1.771 with sigma of 0.01
 Cl5-Cl6
 2.916 with sigma of 0.03
 Cl5-C2 = Cl6-C2
 1.771 with sigma of 0.01
 Cl11-C6 = Cl12-C6
 1.771 with sigma of 0.01
 Cl11-Cl12
 2.916 with sigma of 0.03
 Cl13-C7 = Cl14-C7
 1.771 with sigma of 0.01
 Cl13-Cl14
 2.916 with sigma of 0.03
 Cl15-Cl16
 2.916 with sigma of 0.03
 Cl15-C13 = Cl16-C13
 1.771 with sigma of 0.01
 C3-N2
 1.45 with sigma of 0.02
 N2-C14
 1.45 with sigma of 0.02
 C02W-N02Z \\sim C02X-N02{
 with sigma of 0.04
 Mo03-N010 \\sim Mo03-N0
 with sigma of 0.02
 N010-C02J \\sim N0-C8
 with sigma of 0.02
 N010-C02M \\sim N0-C10
 with sigma of 0.02
 C02J-C02W \\sim C8-C02X
 with sigma of 0.02
 C02J-C16 \\sim C8-C16A
 with sigma of 0.04
 C02M-C16 \\sim C10-C16A
 with sigma of 0.04
 C02M-C033 \\sim C10-C0
 with sigma of 0.02
 C02W-C16 \\sim C02X-C16A
 with sigma of 0.02
 N02Z-C033 \\sim N02{-C0
 with sigma of 0.04
 N02Z-C16 \\sim N02{-C16A
 with sigma of 0.02
 C033-C16 \\sim C0-C16A
 with sigma of 0.02
 C02W-C033 \\sim C02X-C0
 with sigma of 0.04
 Mo03-C02J \\sim Mo03-C8
 with sigma of 0.04
 Mo03-C02M \\sim Mo03-C10
 with sigma of 0.04
 N010-C02W \\sim N0-C02X
 with sigma of 0.04
 N010-C033 \\sim N0-C0
 with sigma of 0.04
 C02J-C02M \\sim C8-C10
 with sigma of 0.04
 N1-C19 \\sim N1-C1A
 with sigma of 0.02
 N4-C12 \\sim N4-C17
 with sigma of 0.02
 Mo05-N01D \\sim Mo05-N01E
 with sigma of 0.02
 C02D-C030 \\sim C02E-C21
 with sigma of 0.04
 C034-C02V \\sim C1B-C1C
 with sigma of 0.04
 N02G-C02D \\sim N02H-C02E
 with sigma of 0.02
 C02V-N01D \\sim C1C-N01E
 with sigma of 0.04
 C02D-C02V \\sim C02E-C1C
 with sigma of 0.02
 C034-N01D \\sim C1B-N01E
 with sigma of 0.04
 C02D-C02Y \\sim C02E-C02Z
 with sigma of 0.04
 C02V-C02Y \\sim C1C-C02Z
 with sigma of 0.02
 C02Y-N01D \\sim C02Z-N01E
 with sigma of 0.02
 C02Y-C030 \\sim C02Z-C21
 with sigma of 0.04
 N01D-C030 \\sim N01E-C21
 with sigma of 0.02
 Mo05-C02Y \\sim Mo05-C02Z
 with sigma of 0.04
 Mo05-C030 \\sim Mo05-C21
 with sigma of 0.04
 C034-C02D \\sim C1B-C02E
 with sigma of 0.02
 N02G-C034 \\sim N02H-C1B
 with sigma of 0.04
 N02G-C02V \\sim N02H-C1C
 with sigma of 0.04
 C034-C030 \\sim C1B-C21
 with sigma of 0.02
 N2-C14 \\sim N2A-C14A
 with sigma of 0.02
 C3-C14 \\sim C3A-C14A
 with sigma of 0.04
 C3-N2 \\sim C3A-N2A
 with sigma of 0.02
3. Restrained planarity
 N02Z, C16, C033, C02M, N010, C02J, C02W
 with sigma of 0.1
 C11, O3, N4, C12, C17
 with sigma of 0.1
 C18, O2, N1, C19, C1A
 with sigma of 0.1
 C21, N01E, C02Z, C1C, C02E, C1B, N02H
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N010 \\sim C02J \\sim C02M \\sim C02W \\sim N02Z \\sim C033 \\sim C16 \\sim N0
\\sim C8 \\sim C10 \\sim C02X \\sim N02{ \\sim C0 \\sim C16A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C18 \\sim O2 \\sim N1 \\sim C19 \\sim C1A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C11 \\sim O3 \\sim N4 \\sim C12 \\sim C17: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C11 \\sim O3 \\sim N4 \\sim C12 \\sim C17 \\sim C18 \\sim O2 \\sim N1 \\sim C19
\\sim C1A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
N02G \\sim C034 \\sim C02D \\sim C02V \\sim C02Y \\sim N01D \\sim C030 \\sim
N01E \\sim C21 \\sim C1B \\sim C02E \\sim N02H \\sim C1C \\sim C02Z: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Cl2 \\sim Cl3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl7 \\sim Cl8 \\sim C5: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl5 \\sim Cl6 \\sim C2 \\sim Cl7 \\sim Cl8 \\sim C5: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Cl3 \\sim C4 \\sim Cl2: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Cl5 \\sim Cl6 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl11 \\sim Cl12 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl12 \\sim C6 \\sim Cl11: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
Cl13 \\sim C7 \\sim Cl14 \\sim Cl3 \\sim C4 \\sim Cl2: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Cl13 \\sim Cl14 \\sim C7: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl15 \\sim Cl16 \\sim C13: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C14A \\sim N2A \\sim C3A \\sim C14 \\sim C3 \\sim N2: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
5. Rigid body (RIGU) restrains
 N010, C02J, C02M, C02W, N02Z, C033, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N0, C8, C10, C02X, N02{, C0, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, O3, N4, C12, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, O2, N1, C19, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N02H, C1B, C02E, C1C, C02Z, N01E, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N02G, C034, C02D, C02V, C02Y, N01D, C030
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, Cl3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl7, Cl8, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl11, Cl12, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl13, Cl14, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N014, C02S, C02Q, C02N, C02P, C02K, N02E
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cl15, Cl16, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A, N2A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, N2, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N0)=Sof(C8)=Sof(H8)=Sof(C10)=Sof(H10)=Sof(C02X)=Sof(H02X)=Sof(N02{)=
 Sof(H02R)=Sof(H02T)=Sof(C0)=Sof(H0)=Sof(C16A)=1-FVAR(1)
 Sof(N010)=Sof(C02J)=Sof(H02K)=Sof(C02M)=Sof(H02M)=Sof(C02W)=Sof(H02W)=
 Sof(N02Z)=Sof(H02N)=Sof(H02O)=Sof(C033)=Sof(H033)=Sof(C16)=FVAR(1)
 Sof(C18)=Sof(H18)=Sof(O2)=Sof(N1)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H13A)=Sof(H13B)=1-FVAR(2)
 Sof(Cl15)=Sof(Cl16)=Sof(C13)=0.5*(1-FVAR(3))
 Sof(C11)=Sof(H11)=Sof(O3)=Sof(N4)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(C21)=Sof(H21)=Sof(N01E)=Sof(C02Z)=Sof(H02Z)=Sof(C1C)=Sof(H1C)=Sof(C02E)=
 Sof(C1B)=Sof(H1B)=Sof(N02H)=Sof(H02U)=Sof(H02)=1-FVAR(3)
 Sof(N02G)=Sof(H02H)=Sof(H02I)=Sof(C034)=Sof(H034)=Sof(C02D)=Sof(C02V)=
 Sof(H02V)=Sof(C02Y)=Sof(H02Y)=Sof(N01D)=Sof(C030)=Sof(H030)=FVAR(3)
 Sof(Cl7)=Sof(Cl8)=Sof(C5)=Sof(H5A)=Sof(H5B)=1-FVAR(4)
 Sof(Cl5)=Sof(Cl6)=Sof(C2)=Sof(H2C)=Sof(H2D)=FVAR(4)
 Sof(Cl13)=Sof(Cl14)=Sof(C7)=Sof(H7A)=Sof(H7B)=1-FVAR(5)
 Sof(Cl2)=Sof(Cl3)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(5)
 Sof(Cl11)=Sof(Cl12)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(6)
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(7)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(7)
7.a Riding coordinates:
 N01U(H01A,H01B), N022(H02A,H02B)
7.b Free rotating group:
 C11(O3,N4,C12,C17), C18(O2,N1,C19,C1A), Cl2(Cl3,C4), Cl5(Cl6,C2), Cl7(Cl8,C5),
  Cl11(Cl12,C6), Cl13(Cl14,C7), Cl15(Cl16,C13)
7.c Rotating group:
 N02E(H02E,H02F), N02G(H02H,H02I), N02Z(H02N,H02O), N02{(H02R,H02T), N02H(H02U,
 H02)
7.d Secondary CH2 refined with riding coordinates:
 N029(H1,H), N02L(H2,HA), C4(H4A,H4B), C2(H2C,H2D), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C13(H13A,H13B), N2(H2A,H2B), N2A(H2AA,H2AB)
7.e Me refined with riding coordinates:
 C1(H1A,H1D,H1E), C037(H03D,H03E,H03F), C03A(H03G,H03H,H03I), C03D(H03A,H03B,
 H03C), C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C1A(H1AA,
 H1AB,H1AC), C3(H3A,H3B,H3C), C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F),
 C3A(H3AA,H3AB,H3AC)
7.f Aromatic/amide H refined with riding coordinates:
 C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01X(H01X), C024(H024), C027(H027), C02A(H02C), C02B(H02D),
 C02F(H02G), C02H(H02J), C01V(H01V), C01P(H01P), C026(H026), C02J(H02K),
 C02K(H02L), C02M(H02M), C02P(H02P), C02Q(H02Q), C02S(H02S), C02W(H02W),
 C033(H033), C034(H034), C02V(H02V), C02Y(H02Y), C030(H030), C8(H8), C10(H10),
 C02X(H02X), C0(H0), C11(H11), C18(H18), C21(H21), C02Z(H02Z), C1C(H1C),
 C1B(H1B)
7.g Fitted hexagon refined as free rotating group:
 C02H(C028,C01V,C01P,N013,C026), C034(C02D,C02V,C02Y,N01D,C030), C21(N01E,C02Z,
 C1C,C02E,C1B)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 192 electrons were 
found in a volume of 648\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
1.5[CH2Cl2], 0.75[CH2Cl2] per Formula Unit 
which account for 189 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              84974
_shelx_fab_checksum              6195
_olex2_date_sample_data_collection 2022-02-17
_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 1.239
_oxdiff_exptl_absorpt_empirical_full_min 0.863