Pd(μ-L)4Pt vs. Pd(μ-L)4RuCl2: chlorido ancillary ligands as defining factors in the host–guest interactions of M(μ-L)4M′ heterodimetallic supramolecular architectures
Gearing, Hayden B.; Cziferszky, Monika; Söhnel, Tilo; Wright, L. James; Crowley, James D.; Hartinger, Christian G.; Chemical Science 16 (2025) 7294–7301; doi:10.1039/D5SC00209E

data_1574215
_publ_section_title
;
 Pd(\m-L)4Pt vs. Pd(\m-L)4RuCl2: chlorido ancillary ligands as defining
 factors in the host--guest interactions of M(\m-L)4M&#x2032;
 heterodimetallic supramolecular architectures
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7294
_journal_page_last               7301
_journal_paper_doi               10.1039/D5SC00209E
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C100 H80 N16 O4 Pd Pt, 4[(C3H7NOH)BF4]'
_chemical_formula_sum            'C112 H112 B4 F16 N20 O8 Pd Pt'
_chemical_formula_weight         2514.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2025-03-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_audit_update_record
;
2025-03-08 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.68300(10)
_cell_length_b                   23.8429(2)
_cell_length_c                   28.0717(4)
_cell_measurement_reflns_used    40264
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      73.6130
_cell_measurement_theta_min      3.7130
_cell_volume                     6394.19(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_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    -43.00  31.00   0.50    1.00    --  -47.23  38.00 -30.00  148
  2  \w    -50.00 -12.00   0.50    5.00    --  -90.25  45.00 -90.00   76
  3  \w    -50.00 -24.00   0.50    5.00    --  -90.25  45.00 -60.00   52
  4  \w    -49.00 -14.00   0.50    5.00    --  -90.25  77.00   0.00   70
  5  \w    -62.00  24.00   0.50    1.00    --  -47.23  99.00  -2.00  172
  6  \w    -27.00   1.00   0.50    1.00    --   47.23 -19.00 -30.00   56
  7  \w     29.00  63.00   0.50    1.00    --   47.23 -99.00-109.00   68
  8  \w     55.00 105.00   0.50    5.00    --  100.91 -99.00-109.00  100
  9  \w     82.00 108.00   0.50    5.00    --  100.91-111.00 -30.00   52
 10  \w     51.00 103.00   0.50    5.00    --  100.91 -95.00-150.00  104
 11  \w     59.00 107.00   0.50    5.00    --  100.91-111.00-180.00   96
 12  \w     48.00  98.00   0.50    5.00    --  100.91 -95.00-180.00  100
 13  \w     26.00  99.00   0.50    5.00    --  100.91 -77.00-120.00  146
 14  \w     31.00 105.00   0.50    5.00    --  100.91-111.00  30.00  148
 15  \w     42.00  83.00   0.50    5.00    --  100.91 -77.00  60.00   82
 16  \w     27.00  58.00   0.50    5.00    --  100.91-111.00 -30.00   62
 17  \w     23.00 106.00   0.50    5.00    --  100.91 -95.00 -30.00  166
 18  \w     23.00  48.00   0.50    5.00    --  100.91-111.00-180.00   50
 19  \w     24.00  49.00   0.50    5.00    --  100.91 -45.00-120.00   50
 20  \w    106.00 161.00   0.50    5.00    --  100.91  45.00-180.00  110
 21  \w    104.00 173.00   0.50    5.00    --  100.91 111.00-180.00  138
 22  \w    125.00 155.00   0.50    5.00    --  100.91  77.00 -60.00   60
 23  \w    123.00 150.00   0.50    5.00    --  100.91  99.00  -2.00   54
 24  \w    102.00 161.00   0.50    5.00    --  100.91 111.00  90.00  118
 25  \w     82.00 177.00   0.50    5.00    --  100.91  45.00  90.00  190
 26  \w     75.00 115.00   0.50    5.00    --  100.91  77.00 -60.00   80
 27  \w     65.00 101.00   0.50    5.00    --  100.91 178.00 -60.00   72
 28  \w     23.00  51.00   0.50    5.00    --  100.91 -45.00 150.00   56
 29  \w     29.00  67.00   0.50    5.00    --  100.91 -61.00 120.00   76
 30  \w     30.00  58.00   0.50    5.00    --  100.91 -95.00  60.00   56
 31  \w   -116.00 -21.00   0.50    1.00    --  -47.23 -77.00-150.00  190
 32  \w   -103.00 -68.00   0.50    5.00    --  -90.25 -61.00 -90.00   70
 33  \w   -135.00-100.00   0.50    5.00    --  -90.25 -99.00-109.00   70
 34  \w   -124.00 -76.00   0.50    1.00    --  -47.23-125.00  30.00   96
 35  \w   -116.00 -91.00   0.50    1.00    --  -47.23-125.00 120.00   50
 36  \w   -122.00 -73.00   0.50    1.00    --  -47.23-125.00  60.00   98
 37  \w   -135.00 -89.00   0.50    5.00    --  -90.25 -61.00 120.00   92
 38  \w   -116.00 -66.00   0.50    5.00    --  -90.25 -15.00 120.00  100
 39  \w    -65.00 -33.00   0.50    5.00    --  -90.25  99.00  -2.00   64
 40  \w    -64.00 -39.00   0.50    5.00    --  -90.25  61.00 -60.00   50
 41  \w   -161.00-131.00   0.50    5.00    --  -90.25 -15.00 120.00   60
 42  \w   -166.00 -69.00   0.50    5.00    --  -90.25 -77.00 -30.00  194
 43  \w   -161.00-126.00   0.50    5.00    --  -90.25 -61.00 -90.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1092995000
_diffrn_orient_matrix_UB_12      -0.0215904000
_diffrn_orient_matrix_UB_13      0.0298272000
_diffrn_orient_matrix_UB_21      -0.1170310000
_diffrn_orient_matrix_UB_22      0.0102939000
_diffrn_orient_matrix_UB_23      -0.0432992000
_diffrn_orient_matrix_UB_31      0.0191810000
_diffrn_orient_matrix_UB_32      -0.0600265000
_diffrn_orient_matrix_UB_33      -0.0181084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            84211
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         3.691
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       needle
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         11986
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+8.3176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10065
_reflns_number_total             11986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00209e2.cif
_cod_data_source_block           hage_128_2mon
_cod_depositor_comments
'Adding full bibliography for 1574215--1574217.cif.'
_cod_database_code               1574215
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C100H80N16O4PdPtB4F16
_shelx_estimated_absorpt_t_max   0.749
_shelx_estimated_absorpt_t_min   0.545
_diffrn_oxdiff_digest_hkl
;
017f6138be8307b1046f11a7489391e989a4ab
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Shared sites
{Pt1, Pd1}
{C26, C26A}
{C52, C52A}
{C13, C13A}
{C39, C39A}
3. Restrained distances
 C39-H39A = C39-H39B = C39A-H39C = C39A-H39D
 0.97 with sigma of 0.001
 H39A-H39B = H39C-H39D
 1.584 with sigma of 0.001
 C13-H13A = C13-H13B = C13A-H13C = C13A-H13D
 0.97 with sigma of 0.001
 H13A-H13B = H13C-H13D
 1.584 with sigma of 0.001
 C23-C26 \\sim C23A-C26A
 with sigma of 0.02
 C19-C18 \\sim C19A-C18
 with sigma of 0.02
 C10-C13 \\sim C10A-C13A
 with sigma of 0.02
 C36-C39 \\sim C36A-C39A
 with sigma of 0.02
 C49-C52 \\sim C49A-C52A
 with sigma of 0.01
 Pt1-N14 \\sim Pt1-N14A
 with sigma of 0.02
 Pt1-N9 \\sim Pt1-N9A
 with sigma of 0.02
 Pt1-N5 \\sim Pt1-N5A
 with sigma of 0.02
 C45A-O4 \\sim C19A-O3 \\sim C32-O2 \\sim C6-O1
 with sigma of 0.02
 N6-C33 \\sim N2-C7 \\sim N8A-C46A \\sim N4A-C20A
 with sigma of 0.02
 C45A-N8A \\sim C19A-N4A \\sim C32-N6 \\sim C6-N2
 with sigma of 0.02
 C45-C41 \\sim C18-C19 \\sim C28A-C32A \\sim C5A-C6A
 with sigma of 0.02
 N4-C19 \\sim N8-C46 \\sim N2A-C7A \\sim N6A-C33A
 with sigma of 0.02
 N4-C19 \\sim N8-C45 \\sim N2A-C6A \\sim N6A-C32A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N9 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.01 within 2A
N5 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.01 within 2A
N7 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
N14 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C46 \\sim C47 \\sim C48 \\sim C48 \\sim C50 \\sim C51: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.005 within 2A
N2 \\sim N4 \\sim N6 \\sim N8: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.005 within 2A
C19 \\sim C45: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.005 within 2A
C6 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.005 within 2A
Uanis(C6) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.4
Uanis(Pt1) = Uanis(Pd1)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
Uanis(N2) = Uanis(N2A)
Uanis(N9) = Uanis(N9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(N14) = Uanis(N14A)
Uanis(C15) = Uanis(C15A)
Uanis(C16) = Uanis(C16A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
Uanis(C27) = Uanis(C27A)
Uanis(C19) = Uanis(C19A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
Uanis(C36) = Uanis(C36A)
Uanis(C37) = Uanis(C37A)
Uanis(C38) = Uanis(C38A)
Uanis(C39) = Uanis(C39A)
Uanis(C28) = Uanis(C28A)
Uanis(C29) = Uanis(C29A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(C31A)
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C41A)
Uanis(C42) = Uanis(C42A)
Uanis(C43) = Uanis(C43A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
Uanis(C46) = Uanis(C46A)
Uanis(C47) = Uanis(C47A)
Uanis(C48) = Uanis(C48A)
Uanis(C49) = Uanis(C49A)
Uanis(C50) = Uanis(C50A)
Uanis(C51) = Uanis(C51A)
Uanis(C52) = Uanis(C52A)
Uanis(N5) = Uanis(N5A)
Uanis(N6) = Uanis(N6A)
Uanis(N7) = Uanis(N7A)
Uanis(N8) = Uanis(N8A)
Uanis(C32) = Uanis(C32A)
5. Others
 Fixed Sof: Pt1(0.5) Pd1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) N2(0.5) H2(0.5)
 N2A(0.5) N4(0.5) N4A(0.5) H4A(0.5) N5(0.5) C27(0.5) H27(0.5) C28(0.5) C29(0.5)
 H29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) N5A(0.5) C27A(0.5) H27A(0.5)
 C28A(0.5) C29A(0.5) H29A(0.5) C30A(0.5) H30A(0.5) C31A(0.5) H31A(0.5) N6(0.5)
 H6(0.5) N6A(0.5) N7(0.5) N7A(0.5) C40A(0.5) H40A(0.5) C41A(0.5) C42A(0.5)
 H42A(0.5) C43A(0.5) H43A(0.5) C44A(0.5) H44A(0.5) N8(0.5) N8A(0.5) H8A(0.5)
 N9(0.5) C2(0.5) H2A(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) C1(0.5)
 H1(0.5) N9A(0.5) C2A(0.5) H2AA(0.5) C3A(0.5) H3A(0.5) C4A(0.5) H4AA(0.5)
 C5A(0.5) C1A(0.5) H1A(0.5) C6(0.5) C6A(0.5) H6A(0.5) C7(0.5) C8(0.5) H8(0.5)
 C9(0.5) H9(0.5) C10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C7A(0.5) C8A(0.5)
 H8AA(0.5) C9A(0.5) H9A(0.5) C10A(0.5) C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5)
 C13(0.25) H13A(0.25) H13B(0.25) C13A(0.25) H13C(0.25) H13D(0.25) C14(0.5)
 H14(0.5) N14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5)
 C18(0.5) C14A(0.5) H14A(0.5) N14A(0.5) C15A(0.5) H15A(0.5) C16A(0.5) H16A(0.5)
 C17A(0.5) H17A(0.5) C18A(0.5) C19(0.5) H19(0.5) C19A(0.5) C20(0.5) C21(0.5)
 H21(0.5) C22(0.5) H22(0.5) C23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5)
 C20A(0.5) C21A(0.5) H21A(0.5) C22A(0.5) H22A(0.5) C23A(0.5) C24A(0.5)
 H24A(0.5) C25A(0.5) H25A(0.5) C26(0.25) H26A(0.25) H26B(0.25) C26A(0.25)
 H26C(0.25) H26D(0.25) C32(0.5) C32A(0.5) H32A(0.5) C33(0.5) C34(0.5) H34(0.5)
 C35(0.5) H35(0.5) C36(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C33A(0.5)
 C34A(0.5) H34A(0.5) C35A(0.5) H35A(0.5) C36A(0.5) C37A(0.5) H37A(0.5)
 C38A(0.5) H38A(0.5) C39(0.25) H39A(0.25) H39B(0.25) C39A(0.25) H39C(0.25)
 H39D(0.25) C40(0.5) H40(0.5) C41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5)
 C44(0.5) H44(0.5) C45(0.5) H45(0.5) C45A(0.5) C46(0.5) C47(0.5) H47(0.5)
 C48(0.5) H48(0.5) C49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C46A(0.5)
 C47A(0.5) H47A(0.5) C48A(0.5) H48A(0.5) C49A(0.5) C50A(0.5) H50A(0.5)
 C51A(0.5) H51A(0.5) C52(0.25) H52A(0.25) H52B(0.25) C52A(0.25) H52C(0.25)
 H52D(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C26A(H26C,H26D), C52(H52A,H52B), C52A(H52C,H52D)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4A(H4A), C27(H27), C29(H29), C30(H30), C31(H31), C27A(H27A),
 C29A(H29A), C30A(H30A), C31A(H31A), N6(H6), C40A(H40A), C42A(H42A), C43A(H43A),
  C44A(H44A), N8A(H8A), C2(H2A), C3(H3), C4(H4), C1(H1), C2A(H2AA), C3A(H3A),
 C4A(H4AA), C1A(H1A), C6A(H6A), C8(H8), C9(H9), C11(H11), C12(H12), C8A(H8AA),
 C9A(H9A), C11A(H11A), C12A(H12A), C14(H14), C15(H15), C16(H16), C17(H17),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C19(H19), C21(H21), C22(H22),
 C24(H24), C25(H25), C21A(H21A), C22A(H22A), C24A(H24A), C25A(H25A), C32A(H32A),
  C34(H34), C35(H35), C37(H37), C38(H38), C34A(H34A), C35A(H35A), C37A(H37A),
 C38A(H38A), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
 C48(H48), C50(H50), C51(H51), C47A(H47A), C48A(H48A), C50A(H50A), C51A(H51A)
6.c Fitted hexagon refined as free rotating group:
 N5(C27,C28,C29,C30,C31), N5A(C27A,C28A,C29A,C30A,C31A), N7A(C40A,C41A,C42A,
 C43A,C44A), N9(C2,C3,C4,C5,C1), N9A(C2A,C3A,C4A,C5A,C1A), C7(C8,C9,C10,C11,
 C12), C7A(C8A,C9A,C10A,C11A,C12A), C14(N14,C15,C16,C17,C18), C14A(N14A,C15A,
 C16A,C17A,C18A), C20(C21,C22,C23,C24,C25), C20A(C21A,C22A,C23A,C24A,C25A),
 C33(C34,C35,C36,C37,C38), C33A(C34A,C35A,C36A,C37A,C38A), C46(C47,C48,C49,C50,
 C51), C46A(C47A,C48A,C49A,C50A,C51A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.0
_shelx_res_checksum              82591
_shelx_fab_checksum              94919
_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 1.529
_oxdiff_exptl_absorpt_empirical_full_min 0.708