Trends in benzene inverse sandwich complexes of the alkaline-earth metals Mg, Ca, Sr and Ba.
Jędrzkiewicz, Dawid; Morasch, Michael; Townrow, Oliver P. E.; Rösch, Bastian; Langer, Jens; Mathe, Zachary; Harder, Sjoerd; Chemical science 16 (2025) 17793–17802; doi:10.1039/d5sc05373k

data_1575577
_publ_section_title
;
 Trends in benzene inverse sandwich complexes of the alkaline-earth metals
 Mg, Ca, Sr and Ba.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              17793
_journal_page_last               17802
_journal_paper_doi               10.1039/d5sc05373k
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C92 H144 Ba2 N4'
_chemical_formula_sum            'C92 H144 Ba2 N4'
_chemical_formula_weight         1580.78
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-03-28 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.8315(10)
_cell_angle_beta                 94.1080(9)
_cell_angle_gamma                109.8516(11)
_cell_formula_units_Z            4
_cell_length_a                   15.84065(18)
_cell_length_b                   23.0138(3)
_cell_length_c                   30.6235(3)
_cell_measurement_reflns_used    55642
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      72.6650
_cell_measurement_theta_min      2.9940
_cell_volume                     9730.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_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    -70.00  32.00   1.00    3.00    --  -41.40  57.00-150.00  102
  2  \w   -114.00 -13.00   1.00    3.00    --  -41.40 -57.00  60.00  101
  3  \w    -21.00  74.00   1.00    3.00    --   41.40 -77.00 -60.00   95
  4  \w     33.00 113.00   1.00   12.00    --  104.66-125.00   0.00   80
  5  \w     29.00 137.00   1.00   12.00    --  104.66 -77.00 150.00  108
  6  \w    103.00 178.00   1.00   12.00    --  104.66  77.00  60.00   75
  7  \w     23.00 157.00   1.00   12.00    --  104.66 -15.00 -30.00  134
  8  \w     33.00 113.00   1.00   12.00    --  104.66-125.00 150.00   80
  9  \w     33.00 113.00   1.00   12.00    --  104.66-125.00  30.00   80
 10  \w     79.00 178.00   1.00   12.00    --  104.66  45.00 150.00   99
 11  \w     28.00 133.00   1.00   12.00    --  104.66 -30.00 120.00  105
 12  \w     33.00 113.00   1.00   12.00    --  104.66-125.00-120.00   80
 13  \w     32.00 134.00   1.00   12.00    --  104.66 -61.00   0.00  102
 14  \w   -114.00 -13.00   1.00    3.00    --  -41.40 -57.00 -30.00  101
 15  \w   -114.00 -13.00   1.00    3.00    --  -41.40 -57.00 150.00  101
 16  \w   -114.00 -13.00   1.00    3.00    --  -41.40 -57.00-120.00  101
 17  \w     76.00 177.00   1.00   12.00    --  104.66  61.00  90.00  101
 18  \w     52.00 178.00   1.00   12.00    --  104.66  15.00 -60.00  126
 19  \w     76.00 177.00   1.00   12.00    --  104.66  61.00-180.00  101
 20  \w     79.00 178.00   1.00   12.00    --  104.66  45.00 -30.00   99
 21  \w     76.00 178.00   1.00   12.00    --  104.66  30.00  30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            127173
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.663
_diffrn_reflns_theta_min         2.197
_exptl_absorpt_coefficient_mu    6.539
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.124
_refine_diff_density_max         1.293
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.000057(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2382
_refine_ls_number_reflns         37786
_refine_ls_number_restraints     1605
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+7.5906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33835
_reflns_number_total             37786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05373k2.cif
_cod_data_source_block           hasj230815a
_cod_depositor_comments
'Adding full bibliography for 1575569--1575577.cif.'
_cod_original_cell_volume        9730.2(2)
_cod_database_code               1575577
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.498
_shelx_estimated_absorpt_t_min   0.342
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C30 \\sim C29B-C30B \\sim C29D-C30D \\sim C29-C32 \\sim C29B-C32B \\sim
C29D-C32D
 with sigma of 0.02
 C30-C31 \\sim C30B-C31B \\sim C30D-C31D \\sim C32-C33 \\sim C32B-C33B \\sim
C32D-C33D
 with sigma of 0.02
 C24A-C27A \\sim C24A-C27C
 with sigma of 0.02
 C72A-C73A \\sim C72C-C73C \\sim C72A-C75A \\sim C72C-C73C
 with sigma of 0.02
 C73A-C74A \\sim C73C-C74C \\sim C75A-C76A \\sim C75C-C76C
 with sigma of 0.02
 C83A-C84A \\sim C83C-C84C \\sim C83E-C84E \\sim C83A-C86A \\sim C83C-C86C
\\sim C83E-C86E
 with sigma of 0.02
 C84A-C85A \\sim C84C-C85C \\sim C84E-C85E \\sim C86A-C87A \\sim C86C-C87C
\\sim C86E-C87E
 with sigma of 0.02
 C84A-C86A \\sim C84C-C86C \\sim C84E-C86E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C29B \\sim C30B \\sim C31B
\\sim C32B \\sim C33B \\sim C29D \\sim C30D \\sim C31D \\sim C32D \\sim C33D:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C67B \\sim C68B \\sim C69B
\\sim C70B \\sim C71B: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C27A \\sim C28A \\sim C27C \\sim C28C: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A \\sim C66A \\sim C67A \\sim
C68A \\sim C69A \\sim C70A \\sim C71A \\sim C72A \\sim C73A \\sim C74A \\sim
C75A \\sim C76A \\sim C61C \\sim C62C \\sim C63C \\sim C64C \\sim C65C \\sim
C66C \\sim C67C \\sim C68C \\sim C69C \\sim C70C \\sim C71C \\sim C72C \\sim
C73C \\sim C74C \\sim C75C \\sim C76C \\sim C77A \\sim C78A \\sim C79A \\sim
C80A \\sim C81A \\sim C82A \\sim C77C \\sim C78C \\sim C79C \\sim C80C \\sim
C81C \\sim C82C: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C83A \\sim C84A \\sim C85A \\sim C86A \\sim C87A \\sim C83C \\sim C84C \\sim
C85C \\sim C86C \\sim C87C \\sim C83E \\sim C84E \\sim C85E \\sim C86E \\sim
C87E \\sim C88A \\sim C89A \\sim C90A \\sim C91A \\sim C92A \\sim C88C \\sim
C89C \\sim C90C \\sim C91C \\sim C92C: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C27C) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 1*[Sof(C29)+Sof(H29)+Sof(C30)+Sof(H30C)+Sof(H30D)+Sof(C31)+Sof(H31D)+
 Sof(H31E)+Sof(H31F)+Sof(C32)+Sof(H32C)+Sof(H32D)+Sof(C33)+Sof(H33D)+Sof(H33E)+
 Sof(H33F)]+1*[Sof(C29B)+Sof(H29B)+Sof(C30B)+Sof(H30E)+Sof(H30F)+Sof(C31B)+
 Sof(H31G)+Sof(H31H)+Sof(H31I)+Sof(C32B)+Sof(H32E)+Sof(H32F)+Sof(C33B)+
 Sof(H33G)+Sof(H33H)+Sof(H33I)]+1*[Sof(C29D)+Sof(H29D)+Sof(C30D)+Sof(H30G)+
 Sof(H30H)+Sof(C31D)+Sof(H31J)+Sof(H31K)+Sof(H31L)+Sof(C32D)+Sof(H32G)+
 Sof(H32H)+Sof(C33D)+Sof(H33J)+Sof(H33K)+Sof(H33L)]=1 with esd of 0.0001
 1*[Sof(C77A)+Sof(C78A)+Sof(C79A)+Sof(H79A)+Sof(C80A)+Sof(H80A)+Sof(C81A)+
 Sof(H81A)+Sof(C82A)+Sof(C77C)+Sof(C78C)+Sof(C79C)+Sof(H79C)+Sof(C80C)+
 Sof(H80C)+Sof(C81C)+Sof(H81C)+Sof(C82C)+Sof(C83C)+Sof(H83C)+Sof(C84C)+
 Sof(H84C)+Sof(H84D)+Sof(C85C)+Sof(H85D)+Sof(H85E)+Sof(H85F)+Sof(C86C)+
 Sof(H86C)+Sof(H86D)+Sof(C87C)+Sof(H87D)+Sof(H87E)+Sof(H87F)+Sof(C88A)+
 Sof(H88A)+Sof(C89A)+Sof(H89A)+Sof(H89B)+Sof(C90A)+Sof(H90A)+Sof(H90B)+
 Sof(H90C)+Sof(C91A)+Sof(H91A)+Sof(H91B)+Sof(C92A)+Sof(H92A)+Sof(H92B)+
 Sof(H92C)+Sof(C88C)+Sof(H88C)+Sof(C89C)+Sof(H89C)+Sof(H89D)+Sof(C90C)+
 Sof(H90D)+Sof(H90E)+Sof(H90F)+Sof(C91C)+Sof(H91C)+Sof(H91D)+Sof(C92C)+
 Sof(H92D)+Sof(H92E)+Sof(H92F)]+1*[Sof(C83A)+Sof(H83A)+Sof(C84A)+Sof(H84A)+
 Sof(H84B)+Sof(C85A)+Sof(H85A)+Sof(H85B)+Sof(H85C)+Sof(C86A)+Sof(H86A)+
 Sof(H86B)+Sof(C87A)+Sof(H87A)+Sof(H87B)+Sof(H87C)]+1*[Sof(C83E)+Sof(H83E)+
 Sof(C84E)+Sof(H84E)+Sof(H84F)+Sof(C85E)+Sof(H85G)+Sof(H85H)+Sof(H85I)+
 Sof(C86E)+Sof(H86E)+Sof(H86F)+Sof(C87E)+Sof(H87G)+Sof(H87H)+Sof(H87I)]=1 with
 esd of 0.0001
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30C)=Sof(H30D)=Sof(C31)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C32)=Sof(H32C)=Sof(H32D)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 FVAR(1)
 Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30E)=Sof(H30F)=Sof(C31B)=Sof(H31G)=
 Sof(H31H)=Sof(H31I)=Sof(C32B)=Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(H33G)=
 Sof(H33H)=Sof(H33I)=FVAR(2)
 Sof(C29D)=Sof(H29D)=Sof(C30D)=Sof(H30G)=Sof(H30H)=Sof(C31D)=Sof(H31J)=
 Sof(H31K)=Sof(H31L)=Sof(C32D)=Sof(H32G)=Sof(H32H)=Sof(C33D)=Sof(H33J)=
 Sof(H33K)=Sof(H33L)=FVAR(3)
 Sof(C67B)=Sof(H67B)=Sof(C68B)=Sof(H68G)=Sof(H68H)=Sof(C69B)=Sof(H69J)=
 Sof(H69K)=Sof(H69L)=Sof(C70B)=Sof(H70G)=Sof(H70H)=Sof(C71B)=Sof(H71J)=
 Sof(H71K)=Sof(H71L)=1-FVAR(4)
 Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68E)=Sof(H68F)=Sof(C69)=Sof(H69G)=Sof(H69H)=
 Sof(H69I)=Sof(C70)=Sof(H70E)=Sof(H70F)=Sof(C71)=Sof(H71G)=Sof(H71H)=Sof(H71I)=
 FVAR(4)
 Sof(H24B)=Sof(C27C)=Sof(H27C)=Sof(H27D)=Sof(C28C)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=1-FVAR(5)
 Sof(H24A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=FVAR(5)
 Sof(C77A)=Sof(C78A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80A)=Sof(C81A)=
 Sof(H81A)=Sof(C82A)=Sof(C88A)=Sof(H88A)=Sof(C89A)=Sof(H89A)=Sof(H89B)=
 Sof(C90A)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C91A)=Sof(H91A)=Sof(H91B)=
 Sof(C92A)=Sof(H92A)=Sof(H92B)=Sof(H92C)=1-FVAR(6)
 Sof(C77C)=Sof(C78C)=Sof(C79C)=Sof(H79C)=Sof(C80C)=Sof(H80C)=Sof(C81C)=
 Sof(H81C)=Sof(C82C)=Sof(C83C)=Sof(H83C)=Sof(C84C)=Sof(H84C)=Sof(H84D)=
 Sof(C85C)=Sof(H85D)=Sof(H85E)=Sof(H85F)=Sof(C86C)=Sof(H86C)=Sof(H86D)=
 Sof(C87C)=Sof(H87D)=Sof(H87E)=Sof(H87F)=Sof(C88C)=Sof(H88C)=Sof(C89C)=
 Sof(H89C)=Sof(H89D)=Sof(C90C)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C91C)=
 Sof(H91C)=Sof(H91D)=Sof(C92C)=Sof(H92D)=Sof(H92E)=Sof(H92F)=FVAR(6)
 Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=Sof(H84B)=Sof(C85A)=Sof(H85A)=
 Sof(H85B)=Sof(H85C)=Sof(C86A)=Sof(H86A)=Sof(H86B)=Sof(C87A)=Sof(H87A)=
 Sof(H87B)=Sof(H87C)=FVAR(7)
 Sof(C83E)=Sof(H83E)=Sof(C84E)=Sof(H84E)=Sof(H84F)=Sof(C85E)=Sof(H85G)=
 Sof(H85H)=Sof(H85I)=Sof(C86E)=Sof(H86E)=Sof(H86F)=Sof(C87E)=Sof(H87G)=
 Sof(H87H)=Sof(H87I)=FVAR(8)
 Sof(C61C)=Sof(C62C)=Sof(C63C)=Sof(H63C)=Sof(C64C)=Sof(H64C)=Sof(C65C)=
 Sof(H65C)=Sof(C66C)=Sof(C67C)=Sof(H67C)=Sof(C68C)=Sof(H68C)=Sof(H68D)=
 Sof(C69C)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70C)=Sof(H70C)=Sof(H70D)=
 Sof(C71C)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C72C)=Sof(H72C)=Sof(C73C)=
 Sof(H73C)=Sof(H73D)=Sof(C74C)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C75C)=
 Sof(H75C)=Sof(H75D)=Sof(C76C)=Sof(H76D)=Sof(H76E)=Sof(H76F)=1-FVAR(9)
 Sof(C61A)=Sof(C62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=Sof(C65A)=
 Sof(H65A)=Sof(C66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=Sof(H68B)=
 Sof(C69A)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70A)=Sof(H70A)=Sof(H70B)=
 Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72A)=Sof(H72A)=Sof(C73A)=
 Sof(H73A)=Sof(H73B)=Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75A)=
 Sof(H75A)=Sof(H75B)=Sof(C76A)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(9)
5.a Riding coordinates:
 C83E(H83E)
5.b Ternary CH refined with riding coordinates:
 C24(H24), C29(H29), C29B(H29B), C29D(H29D), C40(H40), C45(H45), C67(H67),
 C67B(H67B), C72(H72), C83(H83), C88(H88), C24A(H24A), C24A(H24B), C29A(H29A),
 C40A(H40A), C45A(H45A), C67A(H67A), C72A(H72A), C67C(H67C), C72C(H72C),
 C83A(H83A), C83C(H83C), C88A(H88A), C88C(H88C)
5.c Secondary CH2 refined with riding coordinates:
 C25(H25C,H25D), C27(H27E,H27F), C30(H30C,H30D), C32(H32C,H32D), C30B(H30E,
 H30F), C32B(H32E,H32F), C30D(H30G,H30H), C32D(H32G,H32H), C41(H41C,H41D),
 C43(H43C,H43D), C46(H46C,H46D), C48(H48C,H48D), C68(H68E,H68F), C70(H70E,H70F),
  C68B(H68G,H68H), C70B(H70G,H70H), C73(H73E,H73F), C75(H75E,H75F), C84(H84G,
 H84H), C86(H86G,H86H), C89(H89E,H89F), C91(H91E,H91F), C25A(H25A,H25B),
 C27A(H27A,H27B), C27C(H27C,H27D), C30A(H30A,H30B), C32A(H32A,H32B), C41A(H41A,
 H41B), C43A(H43A,H43B), C46A(H46A,H46B), C48A(H48A,H48B), C68A(H68A,H68B),
 C70A(H70A,H70B), C73A(H73A,H73B), C75A(H75A,H75B), C68C(H68C,H68D), C70C(H70C,
 H70D), C73C(H73C,H73D), C75C(H75C,H75D), C84A(H84A,H84B), C86A(H86A,H86B),
 C84C(H84C,H84D), C86C(H86C,H86D), C84E(H84E,H84F), C86E(H86E,H86F), C89A(H89A,
 H89B), C91A(H91A,H91B), C89C(H89C,H89D), C91C(H91C,H91D)
5.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C20(H20), C21(H21), C22(H22), C36(H36), C37(H37), C38(H38), C63(H63),
 C64(H64), C65(H65), C79(H79), C80(H80), C81(H81), C20A(H20A), C21A(H21A),
 C22A(H22A), C36A(H36A), C37A(H37A), C38A(H38A), C63A(H63A), C64A(H64A),
 C65A(H65A), C63C(H63C), C64C(H64C), C65C(H65C), C79A(H79A), C80A(H80A),
 C81A(H81A), C79C(H79C), C80C(H80C), C81C(H81C)
5.e Fitted hexagon refined as free rotating group:
 C77C(C78C,C79C,C80C,C81C,C82C)
5.f Idealised Me refined as rotating group:
 C11(H11D,H11E,H11F), C12(H12D,H12E,H12F), C13(H13D,H13E,H13F), C15(H15D,H15E,
 H15F), C16(H16D,H16E,H16F), C17(H17D,H17E,H17F), C26(H26D,H26E,H26F), C28(H28G,
 H28H,H28I), C31(H31D,H31E,H31F), C33(H33D,H33E,H33F), C31B(H31G,H31H,H31I),
 C33B(H33G,H33H,H33I), C31D(H31J,H31K,H31L), C33D(H33J,H33K,H33L), C42(H42D,
 H42E,H42F), C44(H44D,H44E,H44F), C47(H47D,H47E,H47F), C49(H49D,H49E,H49F),
 C54(H54D,H54E,H54F), C55(H55D,H55E,H55F), C56(H56D,H56E,H56F), C58(H58D,H58E,
 H58F), C59(H59D,H59E,H59F), C60(H60D,H60E,H60F), C69(H69G,H69H,H69I), C71(H71G,
 H71H,H71I), C69B(H69J,H69K,H69L), C71B(H71J,H71K,H71L), C74(H74G,H74H,H74I),
 C76(H76G,H76H,H76I), C85(H85J,H85K,H85L), C87(H87J,H87K,H87L), C90(H90G,H90H,
 H90I), C92(H92G,H92H,H92I), C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C),
 C13A(H13A,H13B,H13C), C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C17A(H17A,
 H17B,H17C), C26A(H26A,H26B,H26C), C28A(H28A,H28B,H28C), C28C(H28D,H28E,H28F),
 C31A(H31A,H31B,H31C), C33A(H33A,H33B,H33C), C42A(H42A,H42B,H42C), C44A(H44A,
 H44B,H44C), C47A(H47A,H47B,H47C), C49A(H49A,H49B,H49C), C54A(H54A,H54B,H54C),
 C55A(H55A,H55B,H55C), C56A(H56A,H56B,H56C), C58A(H58A,H58B,H58C), C59A(H59A,
 H59B,H59C), C60A(H60A,H60B,H60C), C69A(H69A,H69B,H69C), C71A(H71A,H71B,H71C),
 C74A(H74A,H74B,H74C), C76A(H76A,H76B,H76C), C69C(H69D,H69E,H69F), C71C(H71D,
 H71E,H71F), C74C(H74D,H74E,H74F), C76C(H76D,H76E,H76F), C85A(H85A,H85B,H85C),
 C87A(H87A,H87B,H87C), C85C(H85D,H85E,H85F), C87C(H87D,H87E,H87F), C85E(H85G,
 H85H,H85I), C87E(H87G,H87H,H87I), C90A(H90A,H90B,H90C), C92A(H92A,H92B,H92C),
 C90C(H90D,H90E,H90F), C92C(H92D,H92E,H92F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              90217
_shelx_fab_checksum              21470
_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
;