Pertosylated pillar[5]arene: self-template assisted synthesis and supramolecular polymer formation.
Ruengsuk, Araya; Khamphaijun, Korawit; Pananusorn, Puttipong; Docker, Andrew; Tantirungrotechai, Jonggol; Sukwattanasinitt, Mongkol; Harding, David J.; Bunchuay, Thanthapatra; Chemical communications (Cambridge, England) 56 (2020) 8739–8742; doi:10.1039/d0cc04005c

data_7126783
_publ_section_title
;
 Pertosylated pillar[5]arene: self-template assisted synthesis and
 supramolecular polymer formation.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8739
_journal_page_last               8742
_journal_paper_doi               10.1039/d0cc04005c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C125 H130 O40 S10, 1(C6 H8 N2), 1[C4H8O]'
_chemical_formula_sum            'C135 H146 N2 O41 S10'
_chemical_formula_weight         2773.13
_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             2020-06-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                103.6550(9)
_cell_angle_beta                 90.0967(8)
_cell_angle_gamma                113.6128(11)
_cell_formula_units_Z            2
_cell_length_a                   14.98554(16)
_cell_length_b                   18.2946(2)
_cell_length_c                   28.2056(2)
_cell_measurement_reflns_used    45021
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.4330
_cell_measurement_theta_min      2.7060
_cell_volume                     6844.65(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_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   -101.00 -73.00   0.50    3.00    --  -40.91 -27.00-136.00   56
  2  \w    -46.00 -21.00   0.50    3.00    --  -40.91  27.00  25.00   50
  3  \w    -60.00 -35.00   0.50    3.00    --  -40.91 -27.00-136.00   50
  4  \w     39.00  66.00   0.50    3.00    --   40.91  27.00  25.00   54
  5  \w     75.00 105.00   0.50   12.00    --   96.59 -27.00-136.00   60
  6  \w     89.00 157.00   0.50   12.00    --   96.59  27.00  25.00  136
  7  \w    -74.00 -20.00   0.50    3.00    --  -40.91 -12.00  60.00  108
  8  \w   -111.00 -80.00   0.50    3.00    --  -40.91 -12.00  60.00   62
  9  \w    -68.00 -30.00   0.50    3.00    --  -40.91 104.00 -60.00   76
 10  \w    -37.00   5.00   0.50    3.00    --  -40.91  50.00  60.00   84
 11  \w    -18.00  14.00   0.50    3.00    --  -40.91 104.00 -60.00   64
 12  \w    -57.00   8.00   0.50    3.00    --  -40.91  50.00 120.00  130
 13  \w    -22.00  13.00   0.50    3.00    --   40.91 -37.00 150.00   70
 14  \w     18.00  53.00   0.50    3.00    --   40.91 -37.00 150.00   70
 15  \w     26.00  96.00   0.50    3.00    --   40.91-138.00  90.00  140
 16  \w     83.00 108.00   0.50    3.00    --   40.91  27.00  25.00   50
 17  \w     11.00  47.00   0.50    3.00    --   40.91 -27.00-136.00   72
 18  \w     29.00  93.00   0.50   12.00    --   96.59 -25.00 120.00  128
 19  \w     88.00 148.00   0.50   12.00    --   96.59  25.00 -30.00  120
 20  \w     53.00 103.00   0.50   12.00    --   96.59 -96.00 120.00  100
 21  \w     34.00 114.00   0.50   12.00    --   96.59 -68.00 120.00  160
 22  \w     33.00  74.00   0.50   12.00    --   96.59 -59.00   0.00   82
 23  \w     29.00  89.00   0.50   12.00    --   96.59 -17.00-180.00  120
 24  \w     85.00 127.00   0.50   12.00    --   96.59  96.00 120.00   84
 25  \w     32.00 103.00   0.50   12.00    --   96.59 -33.00  30.00  142
 26  \w     36.00 102.00   0.50   12.00    --   96.59 -68.00-120.00  132
 27  \w    132.00 157.00   0.50   12.00    --   96.59  96.00  30.00   50
 28  \w     84.00 120.00   0.50   12.00    --   96.59  96.00  30.00   72
 29  \w     27.00  79.00   0.50   12.00    --   96.59 -96.00  30.00  104
 30  \w     87.00 114.00   0.50   12.00    --   96.59 -59.00   0.00   54
 31  \w    -92.00 -66.00   0.50    3.00    --  -40.91 133.00  69.00   52
 32  \w    -63.00 -33.00   0.50    3.00    --  -40.91  77.00-120.00   60
 33  \w    -57.00 -15.00   0.50    3.00    --  -40.91 133.00  69.00   84
 34  \w    -24.00   3.00   0.50    3.00    --  -40.91  77.00-120.00   54
 35  \w     28.00  53.00   0.50    3.00    --   40.91 -37.00-120.00   50
 36  \w    -19.00  10.00   0.50    3.00    --   40.91 -50.00 120.00   58
 37  \w     80.00 105.00   0.50    3.00    --   40.91  63.00 -30.00   50
 38  \w     33.00  58.00   0.50    3.00    --   40.91-104.00-150.00   50
 39  \w     59.00  85.00   0.50    3.00    --   40.91  37.00-120.00   52
 40  \w     24.00  50.00   0.50    3.00    --   40.91 -50.00 120.00   52
 41  \w     38.00  66.00   0.50    3.00    --   40.91  63.00 -30.00   56
 42  \w    -10.00  23.00   0.50    3.00    --   40.91-104.00-150.00   66
 43  \w     37.00  94.00   0.50   12.00    --   96.59-117.00  90.00  114
 44  \w     30.00  74.00   0.50   12.00    --   96.59 -96.00  90.00   88
 45  \w    117.00 156.00   0.50   12.00    --   96.59  25.00-120.00   78
 46  \w    127.00 157.00   0.50   12.00    --   96.59  25.00 -90.00   60
 47  \w     61.00  87.00   0.50   12.00    --   96.59 -96.00 -90.00   52
 48  \w     34.00 110.00   0.50   12.00    --   96.59 -42.00-120.00  152
 49  \w     44.00  82.00   0.50   12.00    --   96.59 -96.00   0.00   76
 50  \w     33.00  58.00   0.50   12.00    --   96.59 -96.00 -90.00   50
 51  \w     35.00 104.00   0.50   12.00    --   96.59 -42.00 120.00  138
 52  \w     85.00 110.00   0.50   12.00    --   96.59 -17.00 -30.00   50
 53  \w     96.00 124.00   0.50   12.00    --   96.59 117.00 150.00   56
 54  \w     36.00  86.00   0.50   12.00    --   96.59-145.00-180.00  100
 55  \w    101.00 126.00   0.50   12.00    --   96.59-145.00-180.00   50
 56  \w     81.00 127.00   0.50   12.00    --   96.59 117.00 -60.00   92
 57  \w    110.00 139.00   0.50   12.00    --   96.59  96.00  60.00   58
 58  \w     77.00 103.00   0.50   12.00    --   96.59 -96.00-180.00   52
 59  \w     83.00 109.00   0.50   12.00    --   96.59 -17.00  60.00   52
 60  \w     62.00  88.00   0.50   12.00    --   96.59-145.00  90.00   52
 61  \w    100.00 128.00   0.50   12.00    --   96.59  96.00 -90.00   56
 62  \w     28.00  54.00   0.50   12.00    --   96.59 -96.00-180.00   52
 63  \w     91.00 126.00   0.50   12.00    --   96.59-145.00 -30.00   70
 64  \w     29.00  67.00   0.50   12.00    --   96.59 -17.00  60.00   76
 65  \w    100.00 126.00   0.50   12.00    --   96.59-145.00  90.00   52
 66  \w     27.00  79.00   0.50   12.00    --   96.59 -17.00 -30.00  104
 67  \w     82.00 126.00   0.50   12.00    --   96.59-145.00  30.00   88
 68  \w     36.00  84.00   0.50   12.00    --   96.59-117.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0171567000
_diffrn_orient_matrix_UB_12      0.0776825000
_diffrn_orient_matrix_UB_13      -0.0176055000
_diffrn_orient_matrix_UB_21      0.0570283000
_diffrn_orient_matrix_UB_22      0.0549161000
_diffrn_orient_matrix_UB_23      0.0500847000
_diffrn_orient_matrix_UB_31      0.0958669000
_diffrn_orient_matrix_UB_32      -0.0003591000
_diffrn_orient_matrix_UB_33      -0.0194480000
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            72103
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.892
_diffrn_reflns_theta_min         2.729
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2335
_refine_ls_number_reflns         24930
_refine_ls_number_restraints     2148
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0700
_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^)+(0.1286P)^2^+5.7950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21933
_reflns_number_total             24930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04005c2.cif
_cod_data_source_block           tbmu4-150k
_cod_depositor_comments
'Adding full bibliography for 7126782--7126783.cif.'
_cod_original_cell_volume        6844.64(14)
_cod_database_code               7126783
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C120H120O34S8N2
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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
 N1-C143 \\sim C146-N2
 with sigma of 0.001
 C146-C145 \\sim C145-C144 \\sim C144-C143
 with sigma of 0.001
 N2-C146 \\sim C143-N1
 with sigma of 0.001
 N1-C142 \\sim N2-C147
 with sigma of 0.001
 H14G-H14H \\sim H15G-H15H
 with sigma of 0.04
 N1-C142 \\sim N2B-C153
 with sigma of 0.02
 N2-C147 \\sim N1B-C148
 with sigma of 0.02
 C145-C147 \\sim C150-C148
 with sigma of 0.04
 H14M-C147 \\sim H14O-C148
 with sigma of 0.04
 C142-C143 \\sim C153-C152
 with sigma of 0.02
 C143-H14G \\sim C152-H15G
 with sigma of 0.02
 C144-H14L \\sim C151-H15D
 with sigma of 0.04
 C143-H14H \\sim C152-H15H
 with sigma of 0.02
 C143-C144 \\sim C152-C151
 with sigma of 0.02
 H14I-C145 \\sim H15E-C150
 with sigma of 0.04
 H14J-C145 \\sim H15F-C150
 with sigma of 0.04
 C145-H14M \\sim C150-H14O
 with sigma of 0.04
 H14K-C146 \\sim H15C-C149
 with sigma of 0.04
 C144-H14I \\sim C151-H15E
 with sigma of 0.02
 C144-H14J \\sim C151-H15F
 with sigma of 0.02
 C144-C145 \\sim C151-C150
 with sigma of 0.02
 C143-H14J \\sim C152-H15F
 with sigma of 0.04
 C143-C145 \\sim C152-C150
 with sigma of 0.04
 C145-H14K \\sim C150-H15C
 with sigma of 0.02
 H14G-C144 \\sim H15G-C151
 with sigma of 0.04
 C145-H14L \\sim C150-H15D
 with sigma of 0.02
 C145-C146 \\sim C150-C149
 with sigma of 0.02
 H14H-C144 \\sim H15H-C151
 with sigma of 0.04
 C144-H14K \\sim C151-H15C
 with sigma of 0.04
 C144-C146 \\sim C151-C149
 with sigma of 0.04
 C146-H14M \\sim C149-H14O
 with sigma of 0.02
 C146-H14N \\sim C149-H14P
 with sigma of 0.02
 H14I-H14J \\sim H15E-H15F
 with sigma of 0.04
 C146-C147 \\sim C149-C148
 with sigma of 0.02
 C145-H14N \\sim C150-H14P
 with sigma of 0.04
 N1-C143 \\sim N2B-C152
 with sigma of 0.04
 H14K-H14L \\sim H15C-H15D
 with sigma of 0.04
 H14L-C146 \\sim H15D-C149
 with sigma of 0.04
 N2-C146 \\sim N1B-C149
 with sigma of 0.04
 C142-H14G \\sim C153-H15G
 with sigma of 0.04
 H14M-H14N \\sim H14O-H14P
 with sigma of 0.04
 C142-H14H \\sim C153-H15H
 with sigma of 0.04
 C142-C144 \\sim C153-C151
 with sigma of 0.04
 H14N-C147 \\sim H14P-C148
 with sigma of 0.04
 C143-H14I \\sim C152-H15E
 with sigma of 0.04
 C150-H15E \\sim C156-H15M
 with sigma of 0.04
 C150-H14O \\sim C156-H15I
 with sigma of 0.04
 C150-C148 \\sim C156-C154
 with sigma of 0.04
 C149-N1B \\sim C155-N1C
 with sigma of 0.04
 C153-H15H \\sim C159-H15P
 with sigma of 0.04
 C152-H15E \\sim C158-H15M
 with sigma of 0.04
 H15C-C149 \\sim H15K-C155
 with sigma of 0.04
 C151-H15C \\sim C157-H15K
 with sigma of 0.04
 H14O-H14P \\sim H15I-H15J
 with sigma of 0.04
 C151-C149 \\sim C157-C155
 with sigma of 0.04
 H15E-H15F \\sim H15M-H15N
 with sigma of 0.04
 H15G-H15H \\sim H15O-H15P
 with sigma of 0.04
 C150-C151 \\sim C156-C157
 with sigma of 0.02
 C150-C152 \\sim C156-C158
 with sigma of 0.04
 C150-H15C \\sim C156-H15K
 with sigma of 0.02
 C150-H15F \\sim C156-H15N
 with sigma of 0.04
 C150-H15D \\sim C156-H15L
 with sigma of 0.02
 C150-H14P \\sim C156-H15J
 with sigma of 0.04
 C150-C149 \\sim C156-C155
 with sigma of 0.02
 N2B-C152 \\sim N2C-C158
 with sigma of 0.04
 C153-H15G \\sim C159-H15O
 with sigma of 0.04
 C153-C151 \\sim C159-C157
 with sigma of 0.04
 N2B-C153 \\sim N2C-C159
 with sigma of 0.02
 C153-C152 \\sim C159-C158
 with sigma of 0.02
 C152-H15F \\sim C158-H15N
 with sigma of 0.04
 C152-H15G \\sim C158-H15O
 with sigma of 0.02
 H15G-C151 \\sim H15O-C157
 with sigma of 0.04
 C152-H15H \\sim C158-H15P
 with sigma of 0.02
 H15H-C151 \\sim H15P-C157
 with sigma of 0.04
 C152-C151 \\sim C158-C157
 with sigma of 0.02
 C151-H15D \\sim C157-H15L
 with sigma of 0.04
 C151-H15E \\sim C157-H15M
 with sigma of 0.02
 C151-H15F \\sim C157-H15N
 with sigma of 0.02
 H15C-H15D \\sim H15K-H15L
 with sigma of 0.04
 H15D-C149 \\sim H15L-C155
 with sigma of 0.04
 H14O-C148 \\sim H15I-C154
 with sigma of 0.04
 C149-H14O \\sim C155-H15I
 with sigma of 0.02
 C149-H14P \\sim C155-H15J
 with sigma of 0.02
 H14P-C148 \\sim H15J-C154
 with sigma of 0.04
 C149-C148 \\sim C155-C154
 with sigma of 0.02
 C148-N1B \\sim C154-N1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C107) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C102) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O3A)
\\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H17C)=Sof(H17D)=Sof(S2B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=Sof(C18B)=Sof(H18C)=
 Sof(H18D)=Sof(C19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=
 Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24B)=Sof(H24B)=Sof(C25B)=
 Sof(H25B)=1-FVAR(1)
 Sof(H17A)=Sof(H17B)=Sof(S2A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(C18A)=Sof(H18A)=
 Sof(H18B)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=FVAR(1)
 Fixed Sof: H68A(0.8) H68B(0.8) H68C(0.2) H68D(0.2) H93C(0.35) H93D(0.35)
 H93A(0.65) H93B(0.65) H11A(0.55) H11B(0.55) H11C(0.45) H11D(0.45) S1A(0.5)
 S3A(0.5) S4A(0.5) S6A(0.2) S8A(0.65) S9A(0.55) O2A(0.5) O3A(0.5) O4A(0.5)
 O10A(0.5) O11A(0.5) O12A(0.5) O14A(0.5) O15A(0.5) O16A(0.5) O22A(0.8)
 O23A(0.2) O24A(0.8) O30A(0.65) O31A(0.65) O32A(0.65) O34A(0.55) O35A(0.55)
 O36A(0.55) C8A(0.5) H8AA(0.5) H8AB(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) C10A(0.5)
 C11A(0.5) H11E(0.5) C12A(0.5) H12A(0.5) C13A(0.5) C15A(0.5) H15A(0.5)
 C16A(0.5) H16A(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C33A(0.5)
 H33A(0.5) H33B(0.5) C34A(0.5) H34A(0.5) H34B(0.5) C35A(0.5) C36A(0.5)
 H36A(0.5) C37A(0.5) H37A(0.5) C38A(0.5) C40A(0.5) H40A(0.5) C41A(0.5)
 H41A(0.5) C39A(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C42A(0.5) H42A(0.5)
 H42B(0.5) C43A(0.5) H43A(0.5) H43B(0.5) C44A(0.5) C45A(0.5) H45A(0.5)
 C46A(0.5) H46A(0.5) C47A(0.5) C49A(0.5) H49A(0.5) C50A(0.5) H50A(0.5)
 C48A(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C69A(0.2) C70A(0.2) H70A(0.2)
 C71A(0.2) H71A(0.2) C72A(0.2) C74A(0.2) H74A(0.2) C75A(0.2) H75A(0.2)
 C73A(0.2) H73A(0.2) H73B(0.2) H73C(0.2) C94(0.65) C95(0.65) H95(0.65)
 C96(0.65) H96(0.65) C97(0.65) C99(0.65) H99(0.65) C100(0.65) H100(0.65)
 C98(0.65) H98A(0.65) H98B(0.65) H98C(0.65) C116(0.55) H11F(0.55) H11G(0.55)
 C117(0.55) C123(0.55) H123(0.55) C122(0.55) H122(0.55) C120(0.55) C119(0.55)
 H119(0.55) C118(0.55) H118(0.55) C121(0.55) H12B(0.55) H12C(0.55) H12D(0.55)
 S1B(0.5) S3B(0.5) S4B(0.5) S6B(0.8) S8B(0.35) S9B(0.45) O2(0.5) O3B(0.5)
 O4B(0.5) O10B(0.5) O11B(0.5) O12B(0.5) O14B(0.5) O15B(0.5) O16B(0.5) O22B(0.2)
 O23B(0.2) O24B(0.8) O30B(0.35) O31B(0.35) O32B(0.35) O34B(0.45) O35B(0.45)
 O36B(0.45) C8(0.5) H8A(0.5) H8B(0.5) C10B(0.5) C11B(0.5) H11H(0.5) C12B(0.5)
 H12E(0.5) C13B(0.5) C15B(0.5) H15B(0.5) C16B(0.5) H16B(0.5) C14B(0.5)
 H14D(0.5) H14E(0.5) H14F(0.5) C33B(0.5) H33C(0.5) H33D(0.5) C34B(0.5)
 H34C(0.5) H34D(0.5) C35B(0.5) C36B(0.5) H36B(0.5) C37B(0.5) H37B(0.5)
 C38B(0.5) C40B(0.5) H40B(0.5) C41B(0.5) H41B(0.5) C39B(0.5) H39D(0.5)
 H39E(0.5) H39F(0.5) C42B(0.5) H42C(0.5) H42D(0.5) C43B(0.5) H43C(0.5)
 H43D(0.5) C44(0.5) H44A(0.5) H44B(0.5) C44B(0.5) C45B(0.5) H45B(0.5) C46B(0.5)
 H46B(0.5) C47B(0.5) C49B(0.5) H49B(0.5) C50B(0.5) H50B(0.5) C48B(0.5)
 H48D(0.5) H48E(0.5) H48F(0.5) C69B(0.8) C70B(0.8) H70B(0.8) C71B(0.8)
 H71B(0.8) C72B(0.8) C74B(0.8) H74B(0.8) C75B(0.8) H75B(0.8) C73B(0.8)
 H73D(0.8) H73E(0.8) H73F(0.8) C104(0.35) C106(0.35) H106(0.35) C107(0.35)
 H107(0.35) C101(0.35) C102(0.35) H102(0.35) C103(0.35) H103(0.35) C105(0.35)
 H10C(0.35) H10D(0.35) H10E(0.35) C124(0.45) H12F(0.45) H12G(0.45) C125(0.45)
 C131(0.45) H131(0.45) C130(0.45) H130(0.45) C128(0.45) C127(0.45) H127(0.45)
 C126(0.45) H126(0.45) C129(0.45) H12H(0.45) H12I(0.45) H12J(0.45) N1(0.3)
 N2(0.3) C142(0.3) C143(0.3) H14G(0.3) H14H(0.3) C144(0.3) H14I(0.3) H14J(0.3)
 C145(0.3) H14K(0.3) H14L(0.3) C146(0.3) H14M(0.3) H14N(0.3) C147(0.3) N1B(0.4)
 N2B(0.4) C148(0.4) C149(0.4) H14O(0.4) H14P(0.4) C150(0.4) H15C(0.4) H15D(0.4)
 C151(0.4) H15E(0.4) H15F(0.4) C152(0.4) H15G(0.4) H15H(0.4) C153(0.4) N1C(0.3)
 N2C(0.3) C154(0.3) C155(0.3) H15I(0.3) H15J(0.3) C156(0.3) H15K(0.3) H15L(0.3)
 C157(0.3) H15M(0.3) H15N(0.3) C158(0.3) H15O(0.3) H15P(0.3) C159(0.3)
 Fixed Uiso: N1(0.1) N2(0.1) C142(0.1) C143(0.1) H14G(0.1) H14H(0.1) C144(0.1)
 H14I(0.1) H14J(0.1) C145(0.1) H14K(0.1) H14L(0.1) C146(0.1) H14M(0.1)
 H14N(0.1) C147(0.1) N1B(0.1) N2B(0.1) C148(0.1) C149(0.1) H14O(0.1) H14P(0.1)
 C150(0.1) H15C(0.1) H15D(0.1) C151(0.1) H15E(0.1) H15F(0.1) C152(0.1)
 H15G(0.1) H15H(0.1) C153(0.1) N1C(0.1) N2C(0.1) C154(0.1) C155(0.1) H15I(0.1)
 H15J(0.1) C156(0.1) H15K(0.1) H15L(0.1) C157(0.1) H15M(0.1) H15N(0.1)
 C158(0.1) H15O(0.1) H15P(0.1) C159(0.1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C17(H17A,H17B), C17(H17C,H17D), C26(H26A,H26B), C51(H51A,H51B),
 C58(H58A,H58B), C59(H59A,H59B), C67(H67A,H67B), C68(H68A,H68B), C68(H68C,H68D),
  C76(H76A,H76B), C83(H83A,H83B), C84(H84A,H84B), C92(H92A,H92B), C93(H93C,
 H93D), C93(H93A,H93B), C108(H10A,H10B), C115(H11A,H11B), C115(H11C,H11D),
 C132(H13A,H13B), C133(H13C,H13D), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C18A(H18A,
 H18B), C33A(H33A,H33B), C34A(H34A,H34B), C42A(H42A,H42B), C43A(H43A,H43B),
 C116(H11F,H11G), C8(H8A,H8B), C18B(H18C,H18D), C33B(H33C,H33D), C34B(H34C,
 H34D), C42B(H42C,H42D), C43B(H43C,H43D), C44(H44A,H44B), C124(H12F,H12G),
 C143(H14G,H14H), C144(H14I,H14J), C145(H14K,H14L), C146(H14M,H14N)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C28(H28), C31(H31), C53(H53), C56(H56), C61(H61), C62(H62),
 C65(H65), C66(H66), C78(H78), C81(H81), C86(H86), C87(H87), C90(H90), C91(H91),
  C110(H110), C113(H113), C135(H135), C136(H136), C140(H140), C141(H141),
 C11A(H11E), C12A(H12A), C15A(H15A), C16A(H16A), C20A(H20A), C21A(H21A),
 C24A(H24A), C25A(H25A), C36A(H36A), C37A(H37A), C40A(H40A), C41A(H41A),
 C45A(H45A), C46A(H46A), C49A(H49A), C50A(H50A), C70A(H70A), C71A(H71A),
 C74A(H74A), C75A(H75A), C95(H95), C96(H96), C99(H99), C100(H100), C123(H123),
 C122(H122), C119(H119), C118(H118), C11B(H11H), C12B(H12E), C15B(H15B),
 C16B(H16B), C20B(H20B), C21B(H21B), C24B(H24B), C25B(H25B), C36B(H36B),
 C37B(H37B), C40B(H40B), C41B(H41B), C45B(H45B), C46B(H46B), C49B(H49B),
 C50B(H50B), C70B(H70B), C71B(H71B), C74B(H74B), C75B(H75B), C106(H106),
 C107(H107), C102(H102), C103(H103), C131(H131), C130(H130), C127(H127),
 C126(H126)
6.c Fitted hexagon refined as free rotating group:
 C10A(C11A,C12A,C13A,C15A,C16A), C35A(C36A,C37A,C38A,C40A,C41A), C44A(C45A,
 C46A,C47A,C49A,C50A), C69A(C70A,C71A,C72A,C74A,C75A), C94(C95,C96,C97,C99,
 C100), C117(C123,C122,C120,C119,C118), C10B(C11B,C12B,C13B,C15B,C16B),
 C35B(C36B,C37B,C38B,C40B,C41B), C44B(C45B,C46B,C47B,C49B,C50B), C69B(C70B,C71B,
 C72B,C74B,C75B), C104(C106,C107,C101,C102,C103), C125(C131,C130,C128,C127,C126)
6.d Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C89(H89A,H89B,H89C), C139(H13E,H13F,H13G), C14A(H14A,
 H14B,H14C), C23A(H23A,H23B,H23C), C39A(H39A,H39B,H39C), C48A(H48A,H48B,H48C),
 C73A(H73A,H73B,H73C), C98(H98A,H98B,H98C), C121(H12B,H12C,H12D), C14B(H14D,
 H14E,H14F), C23B(H23D,H23E,H23F), C39B(H39D,H39E,H39F), C48B(H48D,H48E,H48F),
 C73B(H73D,H73E,H73F), C105(H10C,H10D,H10E), C129(H12H,H12I,H12J)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              97394
_shelx_hkl_checksum              97142
_shelx_fab_checksum              8503
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 3.340
_oxdiff_exptl_absorpt_empirical_full_min 0.474