Assembly and optical properties of 1D helical bundles induced by triphenylamine, side chains and solvents in crystals.
Pang, Zhi; Qi, Ting; Li, Baolin; Organic & biomolecular chemistry 19 (2021) 5555–5562; doi:10.1039/d1ob00389e

data_7158092
_publ_section_title
;
 Assembly and optical properties of 1D helical bundles induced by
 triphenylamine, side chains and solvents in crystals.
;
_journal_issue                   25
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5555
_journal_page_last               5562
_journal_paper_doi               10.1039/d1ob00389e
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         '2(C85 H86 N12 O15), 1.26(C H4 O)'
_chemical_formula_sum            'C171.26 H177.04 N24 O31.26'
_chemical_formula_weight         3071.67
_chemical_name_systematic        P6(i-Bu)
_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             2020-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-04 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                89.1260(10)
_cell_angle_beta                 76.3960(10)
_cell_angle_gamma                87.1740(10)
_cell_formula_units_Z            2
_cell_length_a                   16.7010(2)
_cell_length_b                   20.4228(2)
_cell_length_c                   24.0650(2)
_cell_measurement_reflns_used    139136
_cell_measurement_temperature    170.00(15)
_cell_measurement_theta_max      74.7300
_cell_measurement_theta_min      2.8480
_cell_volume                     7968.08(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_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     24.00  55.00   0.50    0.25    --   46.70 -79.00 -45.00   62
  2  \w     32.00 106.00   0.50    1.00    --  103.25 -94.00-150.00  148
  3  \w     61.00  95.00   0.50    1.00    --  103.25 -94.00-180.00   68
  4  \w     43.00  75.00   0.50    1.00    --  103.25 -61.00-180.00   64
  5  \w     33.00  59.00   0.50    1.00    --  103.25 -94.00-180.00   52
  6  \w     32.00 101.00   0.50    1.00    --  103.25 -94.00 -90.00  138
  7  \w     32.00  97.00   0.50    1.00    --  103.25 -94.00 -60.00  130
  8  \w     32.00  85.00   0.50    1.00    --  103.25 -94.00  30.00  106
  9  \w     32.00  81.00   0.50    1.00    --  103.25 -94.00 120.00   98
 10  \w     32.00 106.00   0.50    1.00    --  103.25 -94.00 150.00  148
 11  \w     33.00 106.00   0.50    1.00    --  103.25 -94.00  90.00  146
 12  \w     31.00 101.00   0.50    1.00    --  103.25 -79.00 -45.00  140
 13  \w     34.00  69.00   0.50    0.25    --   46.70  19.00-150.00   70
 14  \w     26.00  54.00   0.50    0.25    --   50.00  79.00-134.14   56
 15  \w     38.00 101.00   0.50    0.25    --   62.00  79.00-113.88  126
 16  \w    102.00 131.00   0.50    0.25    --   62.00  79.00-113.88   58
 17  \w     62.00  88.00   0.50    0.25    --   54.00  80.00  21.29   52
 18  \w     69.00  95.00   0.50    0.25    --   46.70  79.00  79.00   52
 19  \w     59.00  86.00   0.50    0.25    --   54.00  80.00 112.95   54
 20  \w     43.00  73.00   0.50    0.25    --   66.00  78.00 136.69   60
 21  \w     47.00  74.00   0.50    0.25    --   70.00  77.00 142.68   54
 22  \w     30.00  57.00   0.50    0.25    --   54.00  79.00  57.88   54
 23  \w     39.00  66.00   0.50    0.25    --   62.00  78.00  72.90   54
 24  \w     47.00  74.00   0.50    0.25    --   70.00  77.00  76.35   54
 25  \w     43.00  72.00   0.50    0.25    --   66.00  78.00  46.63   58
 26  \w     41.00  79.00   0.50    0.25    --   62.00  73.00  30.73   76
 27  \w    123.00 158.00   0.50    1.00    --  103.25  79.00  79.00   70
 28  \w     82.00 168.00   0.50    1.00    --  103.25  77.00 120.00  172
 29  \w     48.00  75.00   0.50    0.25    --   70.00  76.00 -77.56   54
 30  \w     44.00  70.00   0.50    0.25    --   66.00  76.00 -52.20   52
 31  \w     39.00  66.00   0.50    0.25    --   62.00  78.00 -29.39   54
 32  \w     43.00  69.00   0.50    0.25    --   66.00  78.00  -9.05   52
 33  \w     47.00 106.00   0.50    0.25    --   70.00  77.00  26.14  118
 34  \w     39.00  64.00   0.50    0.25    --   62.00  79.00 162.11   50
 35  \w     38.00  97.00   0.50    0.25    --   62.00  79.00 126.75  118
 36  \w     30.00  59.00   0.50    0.25    --   54.00  80.00  21.29   58
 37  \w     24.00  61.00   0.50    0.25    --   46.70  79.00  79.00   74
 38  \w     30.00  56.00   0.50    0.25    --   54.00  80.00 112.95   52
 39  \w     13.00  38.00   0.50    0.25    --   42.00  92.00 153.88   50
 40  \w     14.00  39.00   0.50    0.25    --   42.00  89.00  88.12   50
 41  \w     14.00  39.00   0.50    0.25    --   42.00  89.00  27.06   50
 42  \w      4.00  38.00   0.50    0.25    --   34.00  92.00  -0.89   68
 43  \w     31.00  62.00   0.50    0.25    --   54.00  78.00 -52.43   62
 44  \w     43.00  76.00   0.50    0.25    --   66.00  77.00 -95.64   66
 45  \w     38.00  65.00   0.50    0.25    --   62.00  79.00-143.68   54
 46  \w     42.00  74.00   0.50    0.25    --   66.00  80.00-144.96   64
 47  \w     42.00  68.00   0.50    0.25    --   66.00  79.00-173.49   52
 48  \w     13.00  41.00   0.50    0.25    --   42.00  92.00 -84.69   56
 49  \w      2.00  27.00   0.50    0.25    --   34.00  96.00-140.46   50
 50  \w    -15.00  23.00   0.50    0.25    --   14.00  91.00-107.57   76
 51  \w    -43.00 -17.00   0.50    0.25    --    6.00 130.00 -76.33   52
 52  \w    -60.00 -35.00   0.50    0.25    --   14.00 166.00 -27.74   50
 53  \w    -65.00 -21.00   0.50    0.25    --  -46.70  79.00  79.00   88
 54  \w    -60.00 -27.00   0.50    1.00    --  -99.00 143.00  22.97   66
 55  \w    -82.00 -55.00   0.50    1.00    --  -99.00  79.00  79.00   54
 56  \w   -110.00 -62.00   0.50    1.00    --  -99.00 125.00   0.00   96
 57  \w    -79.00 -52.00   0.50    1.00    --  -99.00 141.00 -64.80   54
 58  \w    -94.00 -16.00   0.50    0.25    --  -46.70 125.00 -90.00  156
 59  \w    -67.00 -26.00   0.50    1.00    --  -99.00  61.00 -90.00   82
 60  \w    -96.00 -61.00   0.50    1.00    --  -82.00 -72.00  61.92   70
 61  \w    -78.00 -52.00   0.50    1.00    --  -74.00 -74.00  91.14   52
 62  \w    -79.00 -52.00   0.50    1.00    --  -74.00 -74.00 145.98   54
 63  \w    -82.00 -56.00   0.50    1.00    --  -78.00 -74.00 163.14   52
 64  \w    -90.00 -61.00   0.50    1.00    --  -82.00 -73.00  87.80   58
 65  \w    -89.00 -60.00   0.50    1.00    --  -82.00 -74.00 137.76   58
 66  \w    -94.00 -67.00   0.50    1.00    --  -86.00 -68.00 104.48   54
 67  \w    -93.00 -67.00   0.50    1.00    --  -90.00 -76.00  85.43   52
 68  \w    -98.00 -71.00   0.50    1.00    --  -94.00 -76.00 147.01   54
 69  \w   -101.00 -71.00   0.50    1.00    --  -90.00 -67.00 153.44   60
 70  \w   -100.00 -71.00   0.50    1.00    --  -94.00 -76.00 177.28   58
 71  \w   -101.00 -76.00   0.50    1.00    --  -99.00 -77.00 126.95   50
 72  \w   -103.00 -76.00   0.50    1.00    --  -99.00 -78.00  82.36   54
 73  \w   -102.00 -61.00   0.50    1.00    --  -82.00 -73.00  -6.35   82
 74  \w    -89.00 -61.00   0.50    1.00    --  -82.00 -73.00 -27.36   56
 75  \w    -86.00 -60.00   0.50    1.00    --  -82.00 -74.00 -41.57   52
 76  \w    -88.00 -61.00   0.50    1.00    --  -82.00 -72.00 -74.30   54
 77  \w    -87.00 -61.00   0.50    1.00    --  -82.00 -73.00 -61.69   52
 78  \w    -91.00 -64.00   0.50    1.00    --  -86.00 -74.00 -78.66   54
 79  \w    -87.00 -58.00   0.50    1.00    --  -82.00 -80.00-139.95   58
 80  \w    -81.00 -54.00   0.50    1.00    --  -74.00 -73.00-146.41   54
 81  \w    -93.00 -61.00   0.50    1.00    --  -82.00 -73.00-162.18   64
 82  \w   -103.00 -65.00   0.50    1.00    --  -86.00 -73.00-172.78   76
 83  \w   -106.00 -64.00   0.50    1.00    --  -86.00 -74.00 -97.64   84
 84  \w    -95.00 -68.00   0.50    1.00    --  -90.00 -75.00 -81.64   54
 85  \w   -111.00 -64.00   0.50    1.00    --  -86.00 -75.00-111.92   94
 86  \w   -101.00 -76.00   0.50    1.00    --  -99.00 -77.00 -30.00   50
 87  \w   -103.00 -75.00   0.50    1.00    --  -99.00 -80.00 -51.75   56
 88  \w   -109.00 -74.00   0.50    1.00    --  -94.00 -71.00  19.19   70
 89  \w   -118.00 -49.00   0.50    0.25    --  -46.70 -79.00 -45.00  138
 90  \w    -25.00  45.00   0.50    0.25    --   46.70 -38.00  60.00  140
 91  \w    -17.00  14.00   0.50    0.25    --   18.00 102.00 108.66   62
 92  \w   -120.00 -63.00   0.50    1.00    --  -82.00 -67.00  21.95  114
 93  \w   -108.00 -68.00   0.50    1.00    --  -90.00 -75.00 129.42   80
 94  \w   -136.00 -54.00   0.50    1.00    --  -78.00 -80.00  50.93  164
 95  \w   -136.00 -66.00   0.50    1.00    --  -90.00 -80.00  63.69  140
 96  \w   -129.00 -79.00   0.50    1.00    --  -99.00 -69.00  65.33  100
 97  \w   -140.00-113.00   0.50    1.00    --  -74.00 -74.00 145.98   54
 98  \w   -141.00-114.00   0.50    1.00    --  -94.00 -76.00 177.28   54
 99  \w   -155.00 -74.00   0.50    1.00    --  -98.00 -79.00 171.52  162
100  \w   -157.00 -75.00   0.50    1.00    --  -98.00 -78.00  45.27  164
101  \w   -155.00 -75.00   0.50    1.00    --  -99.00 -79.00 -45.00  160
102  \w   -110.00 -76.00   0.50    1.00    --  -99.00 -78.00 -96.33   68
103  \w   -102.00 -76.00   0.50    1.00    --  -99.00 -78.00-126.52   52
104  \w   -133.00 -75.00   0.50    1.00    --  -99.00 -79.00-154.65  116
105  \w   -138.00-111.00   0.50    1.00    --  -99.00 -78.00-126.52   54
106  \w   -153.00-118.00   0.50    1.00    --  -82.00 -80.00-139.95   70
107  \w   -160.00-116.00   0.50    1.00    --  -90.00 -75.00 -81.64   88
108  \w   -153.00-108.00   0.50    1.00    --  -82.00 -73.00  -6.35   90
109  \w   -151.00-106.00   0.50    1.00    --  -99.00 -80.00 -51.75   90
110  \w   -162.00 -66.00   0.50    1.00    --  -90.00 -80.00  40.87  192
111  \w   -160.00-107.00   0.50    1.00    --  -90.00 -67.00 153.44  106
112  \w   -150.00-108.00   0.50    1.00    --  -99.00 -77.00 126.95   84
113  \w   -159.00 -77.00   0.50    1.00    --  -99.00 -74.00 109.08  164
114  \w   -157.00 -72.00   0.50    1.00    --  -94.00 -75.00 -25.59  170
115  \w   -155.00-130.00   0.50    1.00    --  -99.00 -69.00  65.33   50
116  \w   -160.00 -77.00   0.50    1.00    --  -99.00 -77.00  23.41  166
117  \w   -157.00-115.00   0.50    1.00    --  -99.00 -77.00 -30.00   84
118  \w   -164.00 -72.00   0.50    1.00    --  -94.00 -75.00 -90.52  184
119  \w   -166.00 -72.00   0.50    1.00    --  -94.00 -74.00-150.81  188
120  \w   -167.00-119.00   0.50    1.00    --  -99.00 -78.00 -96.33   96
121  \w   -168.00 -74.00   0.50    1.00    --  -98.00 -80.00   2.17  188
122  \w   -167.00-113.00   0.50    1.00    --  -94.00 -76.00 147.01  108
123  \w   -163.00 -80.00   0.50    1.00    --  -99.00 -68.00  88.67  166
124  \w   -162.00-135.00   0.50    1.00    --  -99.00 -78.00  82.36   54
125  \w   -166.00 -76.00   0.50    1.00    --  -99.00 -79.00  17.11  180
126  \w   -166.00 -77.00   0.50    1.00    --  -99.00 -74.00-113.95  178
127  \w   -112.00 -85.00   0.50    1.00    --  -99.00 125.00  90.00   54
128  \w   -125.00 -64.00   0.50    1.00    --  -99.00 143.00  22.97  122
129  \w   -123.00 -94.00   0.50    1.00    --  -99.00 141.00 -64.80   58
130  \w   -129.00 -66.00   0.50    1.00    --  -99.00 150.00-170.74  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0164682000
_diffrn_orient_matrix_UB_12      0.0350391000
_diffrn_orient_matrix_UB_13      -0.0536388000
_diffrn_orient_matrix_UB_21      -0.0383563000
_diffrn_orient_matrix_UB_22      -0.0620310000
_diffrn_orient_matrix_UB_23      -0.0159576000
_diffrn_orient_matrix_UB_31      -0.0853509000
_diffrn_orient_matrix_UB_32      0.0250713000
_diffrn_orient_matrix_UB_33      0.0347340000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31781
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.741
_diffrn_reflns_theta_min         2.725
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             3245
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2208
_refine_ls_number_reflns         31781
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.1204
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+37.4855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3199
_refine_ls_wR_factor_ref         0.3236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28329
_reflns_number_total             31781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob00389e2.cif
_cod_data_source_block           tx2460_tw
_cod_depositor_comments
'Adding full bibliography for 7158091--7158093.cif.'
_cod_database_code               7158092
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNO
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.619(2)
 0.381(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O1B-N2B = O2B-N2B
 1.2 with sigma of 0.01
 C8AA-C0BA
 1.54 with sigma of 0.01
 C9AA-C0BA
 2.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C8AA \\sim C9AA \\sim C0BA: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C1AA)=Sof(H1AA)=Sof(C2AA)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
 Sof(O1B)=Sof(O2B)=Sof(N2B)=1-FVAR(2)
 Sof(O1A)=Sof(O2A)=Sof(N2A)=FVAR(2)
 Sof(H66C)=Sof(H66D)=Sof(O17)=Sof(H17B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=
 Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(3)
 Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(3)
 Sof(H10C)=Sof(H10D)=Sof(C8AA)=Sof(H8AA)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C0BA)=Sof(H0BA)=Sof(H0BB)=Sof(H0BC)=1-FVAR(4)
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(4)
 Fixed X: C0BA(0.39585)
6.a Riding coordinates:
 C86(H86A,H86B,H86C), O17(H17B)
6.b Ternary CH refined with riding coordinates:
 C11(H11A), C25(H25), C39(H39), C53(H53), C67(H67), C83(H83), C11A(H11C),
 C25A(H25A), C39A(H39A), C53A(H53A), C67A(H67A), C83A(H83A), C1AA(H1AA),
 C5AA(H5AA), C8AA(H8AA)
6.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10(H10C,H10D), C24(H24A,H24B), C38(H38A,H38B), C52(H52A,
 H52B), C66(H66A,H66B), C66(H66C,H66D), C82(H82A,H82B), C10A(H10E,H10F),
 C24A(H24C,H24D), C38A(H38C,H38D), C52A(H52C,H52D), C66A(H66E,H66F), C82A(H82C,
 H82D), C0AA(H0AA,H0AB)
6.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), N7(H7), N9(H9), N11(H11), C2(H2), C3(H3A), C4(H4), C7(H7A),
 C16(H16), C17(H17), C18(H18), C21(H21), C30(H30), C31(H31), C32(H32), C35(H35),
  C44(H44), C45(H45), C46(H46), C50(H50), C58(H58), C59(H59), C60(H60),
 C63(H63), C72(H72), C73(H73), C74(H74), C77(H77), N3A(H3AD), N5A(H5A),
 N7A(H7AA), N9A(H9A), N11A(H11B), C2A(H2A), C3A(H3AE), C4A(H4A), C7A(H7AB),
 C16A(H16A), C17A(H17A), C18A(H18A), C21A(H21A), C30A(H30A), C31A(H31A),
 C32A(H32A), C35A(H35A), C44A(H44A), C45A(H45A), C46A(H46A), C50A(H50A),
 C58A(H58A), C59A(H59A), C60A(H60A), C63A(H63A), C72A(H72A), C73A(H73A),
 C74A(H74A), C77A(H77A)
6.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C81(H81A,H81B,H81C),
 C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C12A(H12D,H12E,H12F), C13A(H13D,H13E,
 H13F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C40A(H40D,H40E,H40F),
 C41A(H41D,H41E,H41F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C68A(H68D,
 H68E,H68F), C69A(H69D,H69E,H69F), C81A(H81D,H81E,H81F), C84A(H84D,H84E,H84F),
 C85A(H85D,H85E,H85F), C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,H3AB,H3AC), C87(H87A,
 H87B,H87C), C4AA(H4AA,H4AB,H4AC), C6AA(H6AA,H6AB,H6AC), C9AA(H9AA,H9AB,H9AC),
 C0BA(H0BA,H0BB,H0BC)
6.f Idealised tetrahedral OH refined as rotating group:
 O16(H16B)
;
_shelx_res_checksum              62557
_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 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.554