Teaching old tricks to new dogs - rational synthesis of multi-decker complexes featuring <i>cyclo</i>-P<sub>5</sub> decks.
Riesinger, Christoph; Röhner, David; Krossing, Ingo; Scheer, Manfred; Chemical communications (Cambridge, England) 59 (2023) 4495–4498; doi:10.1039/d3cc00898c

data_7131453
_publ_section_title
;
 Teaching old tricks to new dogs - rational synthesis of multi-decker
 complexes featuring <i>cyclo</i>-P<sub>5</sub> decks.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4495
_journal_page_last               4498
_journal_paper_doi               10.1039/d3cc00898c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         '4(C7 H8 Fe0.5), 4(Al C16 F36 O4)'
_chemical_formula_sum            'C92 H32 Al4 F144 Fe2 O16'
_chemical_formula_weight         4348.79
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-07
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                92.872(2)
_cell_angle_beta                 91.023(2)
_cell_angle_gamma                94.758(2)
_cell_formula_units_Z            2
_cell_length_a                   15.9325(4)
_cell_length_b                   16.1088(4)
_cell_length_c                   26.3304(6)
_cell_measurement_reflns_used    27556
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      66.5660
_cell_measurement_theta_min      8.7270
_cell_volume                     6724.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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   -100.00 -75.00   1.00    4.00    --  -43.23 150.00 -14.00   25
  2  \w    -87.00 -45.00   1.00    4.00    --  -43.23 122.00-176.00   42
  3  \w     65.00  90.00   1.00    4.00    --   43.23 150.00 -14.00   25
  4  \w      4.00  85.00   1.00    4.00    --   43.23-122.00 102.00   81
  5  \w     36.00  61.00   1.00    4.00    --   43.23-150.00 -59.00   25
  6  \w     25.00  50.00   1.00   16.00    --   86.50-122.00 102.00   25
  7  \w     81.00 107.00   1.00   16.00    --   86.50 122.00-176.00   26
  8  \w     81.00 106.00   1.00   16.00    --   86.50 150.00 -14.00   25
  9  \w     36.00  61.00   1.00   16.00    --   86.50-150.00 -59.00   25
 10  \w   -155.00-130.00   1.00   16.00    --  -90.00-122.00 102.00   25
 11  \w    -77.00 -51.00   1.00   16.00    --  -90.00 122.00-176.00   26
 12  \w   -109.00 -84.00   1.00   16.00    --  -90.00 150.00 -14.00   25
 13  \w   -147.00-122.00   1.00   16.00    --  -90.00-150.00 -59.00   25
 14  \w    -79.00 -52.00   1.00    4.00    --  -43.23 -57.00 -60.00   27
 15  \w     19.00 109.00   1.00    4.00    --   43.23  57.00-150.00   90
 16  \w     29.00 113.00   1.00    4.00    --   43.23  57.00 -60.00   84
 17  \w   -159.00-104.00   1.00   16.00    --  -90.00 -65.00 117.66   55
 18  \w   -112.00 -77.00   1.00   16.00    --  -90.00 134.00-116.49   35
 19  \w    -65.00 -38.00   1.00   16.00    --  -90.00 134.00-116.49   27
 20  \w   -150.00-125.00   1.00   16.00    --  -90.00 -77.00-120.00   25
 21  \w   -119.00 -78.00   1.00   16.00    --  -90.00 148.00-116.27   41
 22  \w   -137.00 -97.00   1.00   16.00    --  -90.00-125.00-150.00   40
 23  \w   -115.00 -37.00   1.00   16.00    --  -90.00 129.00 -32.96   78
 24  \w   -120.00 -94.00   1.00   16.00    --  -90.00 134.00-160.18   26
 25  \w   -117.00 -62.00   1.00   16.00    --  -90.00 -69.00 -31.35   55
 26  \w    -98.00 -37.00   1.00   16.00    --  -90.00  45.00-120.00   61
 27  \w   -153.00-106.00   1.00   16.00    --  -90.00 -94.00 -30.00   47
 28  \w   -105.00 -79.00   1.00   16.00    --  -90.00 -59.00  25.73   26
 29  \w    -92.00 -66.00   1.00   16.00    --  -90.00 -57.00  -2.17   26
 30  \w    -81.00 -42.00   1.00   16.00    --  -90.00  61.00 -30.00   39
 31  \w   -120.00 -78.00   1.00   16.00    --  -90.00 -65.00 106.15   42
 32  \w   -151.00 -97.00   1.00   16.00    --  -90.00 -56.00-106.36   54
 33  \w   -159.00 -77.00   1.00   16.00    --  -90.00 -64.00  73.76   82
 34  \w   -114.00 -89.00   1.00   16.00    --  -90.00  77.00   0.00   25
 35  \w    -61.00 -35.00   1.00   16.00    --  -90.00  77.00   0.00   26
 36  \w   -149.00-117.00   1.00   16.00    --  -90.00 -67.00-160.29   32
 37  \w   -105.00 -80.00   1.00   16.00    --  -90.00 -67.00-160.29   25
 38  \w   -170.00-105.00   1.00   16.00    --  -90.00 -94.00-180.00   65
 39  \w   -121.00 -95.00   1.00   16.00    --  -90.00 136.00 126.10   26
 40  \w    -81.00 -55.00   1.00   16.00    --  -90.00 136.00 126.10   26
 41  \w   -155.00 -63.00   1.00   16.00    --  -90.00 -64.00  89.42   92
 42  \w   -111.00 -66.00   1.00   16.00    --  -90.00 125.00  60.00   45
 43  \w   -133.00-106.00   1.00   16.00    --  -90.00-125.00  30.00   27
 44  \w   -146.00-120.00   1.00   16.00    --  -90.00 -57.00  -2.17   26
 45  \w   -160.00-133.00   1.00   16.00    --  -90.00 -59.00  25.73   27
 46  \w    -96.00 -70.00   1.00   16.00    --  -90.00 125.00   0.00   26
 47  \w   -131.00-105.00   1.00   16.00    --  -90.00 -55.00  38.04   26
 48  \w    -90.00 -64.00   1.00   16.00    --  -90.00 -65.00 117.66   26
 49  \w   -120.00 -93.00   1.00   16.00    --  -90.00  77.00  60.00   27
 50  \w    -97.00 -59.00   1.00   16.00    --  -90.00  81.00-174.65   38
 51  \w   -124.00 -84.00   1.00   16.00    --  -90.00  88.00 -30.20   40
 52  \w   -102.00 -34.00   1.00   16.00    --  -90.00 125.00  90.00   68
 53  \w   -104.00 -67.00   1.00   16.00    --  -90.00 -60.00 162.76   37
 54  \w   -161.00-123.00   1.00   16.00    --  -90.00 -45.00 -30.00   38
 55  \w   -116.00 -91.00   1.00   16.00    --  -90.00 -45.00 -30.00   25
 56  \w   -161.00-131.00   1.00   16.00    --  -90.00 -70.00  50.55   30
 57  \w   -124.00 -61.00   1.00   16.00    --  -90.00 -70.00  50.55   63
 58  \w   -121.00 -80.00   1.00   16.00    --  -90.00  77.00 -90.00   41
 59  \w    -56.00 -29.00   1.00   16.00    --  -90.00  77.00 -90.00   27
 60  \w   -153.00-127.00   1.00   16.00    --  -90.00 -80.00 -60.62   26
 61  \w    -73.00 -46.00   1.00   16.00    --  -90.00 125.00 -90.00   27
 62  \w   -103.00 -68.00   1.00   16.00    --  -90.00 125.00 120.00   35
 63  \w   -113.00 -57.00   1.00   16.00    --  -90.00 128.00   5.02   56
 64  \w   -156.00-104.00   1.00   16.00    --  -90.00 -47.00-124.07   52
 65  \w   -156.00-104.00   1.00   16.00    --  -90.00 -50.00  -2.69   52
 66  \w    -90.00 -64.00   1.00   16.00    --  -90.00  54.00 -92.63   26
 67  \w   -155.00-128.00   1.00   16.00    --  -90.00 -59.00 107.17   27
 68  \w    -76.00 -50.00   1.00   16.00    --  -90.00  41.00 -43.14   26
 69  \w   -159.00-120.00   1.00   16.00    --  -90.00 -62.00-140.91   39
 70  \w   -111.00 -78.00   1.00   16.00    --  -90.00 -62.00-140.91   33
 71  \w   -119.00 -93.00   1.00   16.00    --  -90.00  81.00 154.41   26
 72  \w   -120.00 -94.00   1.00   16.00    --  -90.00  83.00-102.32   26
 73  \w    -67.00 -15.00   1.00   16.00    --  -90.00  83.00-102.32   52
 74  \w   -151.00-125.00   1.00   16.00    --  -90.00 -60.00 162.76   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0148820000
_diffrn_orient_matrix_UB_12      0.0583024000
_diffrn_orient_matrix_UB_13      0.0465627000
_diffrn_orient_matrix_UB_21      -0.0375943000
_diffrn_orient_matrix_UB_22      0.0617193000
_diffrn_orient_matrix_UB_23      -0.0351167000
_diffrn_orient_matrix_UB_31      -0.0882276000
_diffrn_orient_matrix_UB_32      -0.0450080000
_diffrn_orient_matrix_UB_33      0.0056844000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42141
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.124
_diffrn_reflns_theta_max         67.123
_diffrn_reflns_theta_min         3.751
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2870
_refine_ls_number_reflns         42141
_refine_ls_number_restraints     2636
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1083P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29345
_reflns_number_total             42141
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.9998\% 
around [-0.71 0.71 -0.00] (reciprocal) or [-0.71 0.70 0.01] (direct)
;
_cod_data_source_file            d3cc00898c2.cif
_cod_data_source_block           cr1161_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7131448--7131455.cif.'
_cod_database_code               7131453
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C120H64O16F128Al4Fe2
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.57273
 0.42727
2. Restrained distances
 F169-C105 = F21-C105 = F171-C105
 1.33 with sigma of 0.02
 F85-C103 = F165-C103
 1.33 with sigma of 0.02
 C113-C58
 1.33 with sigma of 0.02
 F81A-C45A = F135-C45A = F137-C45A
 1.33 with sigma of 0.02
 F171-F169
 2.2 with sigma of 0.04
 F169-F21
 2.2 with sigma of 0.04
 C5A-C25
 2.55 with sigma of 0.04
 C25-C45A
 2.55 with sigma of 0.04
 F71-F2
 2.2 with sigma of 0.04
 F2-F17
 2.2 with sigma of 0.04
 F30-F143
 2.2 with sigma of 0.04
 F143-F119
 2.2 with sigma of 0.04
 F119-F30
 2.2 with sigma of 0.04
 F71-F17
 2.2 with sigma of 0.04
 F165-F85
 2.2 with sigma of 0.04
 F21-F171
 2.2 with sigma of 0.04
 C57-C113
 2.55 with sigma of 0.04
 C57-C115
 2.55 with sigma of 0.04
 C115-C113
 2.55 with sigma of 0.04
 C5A-C45A
 2.55 with sigma of 0.04
 F81A-F135
 2.2 with sigma of 0.04
 F135-F137
 2.2 with sigma of 0.04
 F137-F81A
 2.2 with sigma of 0.04
 C5-F159 \\sim C5A-F159
 with sigma of 0.04
 C14-C5 \\sim C14-C5A
 with sigma of 0.02
 F71-F159 \\sim F71A-F159
 with sigma of 0.02
 F2-C5 \\sim F2A-C5A
 with sigma of 0.02
 F17-C5 \\sim F17A-C5A
 with sigma of 0.02
 C5-F71 \\sim C5A-F71A
 with sigma of 0.02
 C14-C45 \\sim C14-C45A
 with sigma of 0.02
 F141-C45 \\sim F137-C45A
 with sigma of 0.02
 C45-F81 \\sim C45A-F81A
 with sigma of 0.02
 C14-F141 \\sim C14-F137
 with sigma of 0.04
 C14-F81 \\sim C14-F81A
 with sigma of 0.04
 F141-F81 \\sim F137-F81A
 with sigma of 0.04
 C14-F2 \\sim C14-F2A
 with sigma of 0.04
 C14-F17 \\sim C14-F17A
 with sigma of 0.04
 C14-F71 \\sim C14-F71A
 with sigma of 0.04
 F2-F17 \\sim F2A-F17A
 with sigma of 0.04
 F2-F71 \\sim F2A-F71A
 with sigma of 0.04
 F17-F71 \\sim F17A-F71A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F30 \\sim F119 \\sim F143 \\sim C83 \\sim F159 \\sim F41 \\sim C25: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F88 \\sim F136 \\sim F142 \\sim F150 \\sim F156 \\sim F170 \\sim F174 \\sim
F181 \\sim F49 \\sim C58 \\sim C68 \\sim C84 \\sim C106 \\sim F173 \\sim F87
\\sim F175 \\sim F11 \\sim F179 \\sim C113 \\sim C57: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
F135 \\sim F141 \\sim C45: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
F45 \\sim C115 \\sim F177 \\sim F89: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
F83 \\sim F105: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C13 \\sim C37: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F167 \\sim F7: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F85 \\sim F121: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C103 \\sim C67: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C105 \\sim F63: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F2 \\sim F17 \\sim C5 \\sim F71 \\sim F2A \\sim F17A \\sim C5A \\sim F71A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F135 \\sim C45A \\sim F81A \\sim C45 \\sim F137 \\sim F81 \\sim F141: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C75 \\sim C93 \\sim F55 \\sim F147 \\sim F149 \\sim F131 \\sim F35: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C31 \\sim C23 \\sim F128 \\sim F73 \\sim F65 \\sim F37 \\sim F67: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(F159) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(F179) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F89) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(F177) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(F71) \\sim Ueq, Uanis(F71A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(F167) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F107) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(F9)=Sof(F145)=Sof(F73)=Sof(F147)=Sof(F37)=Sof(F149)=Sof(C23)=Sof(C93)=
 Sof(C47)=1-FVAR(1)
 Sof(F123)=Sof(F31)=Sof(F65)=Sof(F131)=Sof(F67)=Sof(F35)=Sof(C31)=Sof(C75)=
 Sof(C81)=FVAR(1)
 Sof(F75)=Sof(F151)=Sof(F19)=Sof(F153)=Sof(F77)=Sof(F155)=Sof(F39)=Sof(F157)=
 Sof(F79)=Sof(C97)=Sof(C49)=Sof(O2)=1-FVAR(2)
 Sof(F93)=Sof(O13)=Sof(F15)=Sof(F61)=Sof(F125)=Sof(F127)=Sof(F129)=Sof(F33)=
 Sof(F69)=Sof(F139)=Sof(C39)=Sof(C89)=FVAR(2)
 Sof(F159)=Sof(F41)=Sof(C25)=1-FVAR(3)
 Sof(F119)=Sof(F143)=Sof(C83)=FVAR(3)
 Sof(F165)=Sof(F83)=Sof(F167)=Sof(F21)=Sof(F169)=Sof(F85)=Sof(F171)=Sof(F43)=
 Sof(C103)=Sof(C13)=Sof(C105)=Sof(O17)=1-FVAR(4)
 Sof(F3)=Sof(F105)=Sof(O15)=Sof(F7)=Sof(F113)=Sof(F29)=Sof(F121)=Sof(F63)=
 Sof(F133)=Sof(C67)=Sof(C37)=Sof(C41)=FVAR(4)
 Sof(H91D)=Sof(H91E)=Sof(H91F)=Sof(C53)=Sof(H53)=Sof(C107)=Sof(H107)=Sof(C27)=
 Sof(H27)=Sof(C109)=Sof(H109)=Sof(C55)=Sof(H55)=Sof(C111)=1-FVAR(5)
 Sof(C9)=Sof(H9)=Sof(C21)=Sof(H21)=Sof(C85)=Sof(H85)=Sof(C43)=Sof(H43)=
 Sof(C87)=Sof(H87)=Sof(C11)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(5)
 Sof(F173)=Sof(F87)=Sof(F175)=Sof(F11)=Sof(F177)=Sof(F89)=Sof(F179)=Sof(C113)=
 Sof(C57)=Sof(C115)=Sof(F45)=1-FVAR(6)
 Sof(F136)=Sof(F142)=Sof(F150)=Sof(F156)=Sof(F170)=Sof(F174)=Sof(F181)=
 Sof(F49)=Sof(C68)=Sof(C84)=Sof(C106)=FVAR(6)
 Sof(F137)=Sof(C45A)=Sof(F81A)=1-FVAR(7)
 Sof(F141)=Sof(C45)=Sof(F81)=FVAR(7)
 Sof(F2A)=Sof(F17A)=Sof(C5A)=Sof(F71A)=1-FVAR(8)
 Sof(F2)=Sof(F17)=Sof(C5)=Sof(F71)=FVAR(8)
 Fixed X: F137(0.388081) C45A(0.33376) F81A(0.309489) C5A(0.34283)
 Fixed Y: F137(0.347569) C45A(0.385341) F81A(0.46674) C5A(0.26217)
 Fixed Z: F137(0.52412) C45A(0.55252) F81A(0.54495) C5A(0.60908)
5.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C74(H74), C78(H78), C80(H80), C92(H92), C94(H94), C108(H108),
 C110(H110), C112(H112), C114(H114), C116(H116), C61(H61), C63(H63), C65(H65),
 C17(H17), C9(H9), C21(H21), C85(H85), C43(H43), C87(H87), C53(H53), C107(H107),
  C27(H27), C109(H109), C55(H55)
5.b Idealised Me refined as rotating group:
 C96(H96A,H96B,H96C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C91(H91A,H91B,
 H91C), C91(H91D,H91E,H91F)
;
_shelx_res_checksum              91301
_shelx_hkl_checksum              50264
_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 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.591
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2