Connecting the conformational behavior of cyclic octadepsipeptides with their ionophoric property and membrane permeability.
Stadelmann, Thomas; Subramanian, Govindan; Menon, Sanjay; Townsend, Chad E.; Lokey, R. Scott; Ebert, Marc-Olivier; Riniker, Sereina; Organic & biomolecular chemistry 18 (2020) 7110–7126; doi:10.1039/d0ob01447h

data_7157703
_publ_section_title
;
 Connecting the conformational behavior of cyclic octadepsipeptides with
 their ionophoric property and membrane permeability.
;
_journal_issue                   36
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7110
_journal_page_last               7126
_journal_paper_doi               10.1039/d0ob01447h
_journal_volume                  18
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C109 H174 K3 N8 O30, 3(C N S), 6(C H4 O)'
_chemical_formula_sum            'C118 H198 K3 N11 O36 S3'
_chemical_formula_weight         2560.34
_chemical_name_systematic        'bis(PF1022A)-tris(Potassium thiocianate)'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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             2019-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-15 deposited with the CCDC.	2020-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.2440(10)
_cell_angle_beta                 101.4290(10)
_cell_angle_gamma                100.0950(10)
_cell_formula_units_Z            1
_cell_length_a                   14.90080(10)
_cell_length_b                   15.83070(10)
_cell_length_c                   16.84690(10)
_cell_measurement_reflns_used    60082
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      79.2340
_cell_measurement_theta_min      3.1120
_cell_volume                     3495.22(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (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      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_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      5.00  71.00   0.50    0.51    --   22.00  67.00  -4.26  132
  2  \w     76.00 117.00   0.50    0.51    --   50.00  82.00  -0.93   82
  3  \w    112.00 148.00   0.50    1.77    --   82.00  80.00  19.41   72
  4  \w    125.00 176.00   0.50    1.77    --  110.00  77.00  60.00  102
  5  \w    126.00 172.00   0.50    1.77    --  110.00  77.00  30.00   92
  6  \w    121.00 176.00   0.50    1.77    --  110.00  77.00 -60.00  110
  7  \w    149.00 175.00   0.50    1.77    --  110.00  77.00-120.00   52
  8  \w    148.00 178.00   0.50    1.77    --  110.00  57.00-120.00   60
  9  \w     96.00 142.00   0.50    1.77    --  110.00  57.00  30.00   92
 10  \w    100.00 127.00   0.50    1.77    --  110.00  38.00 -30.00   54
 11  \w     97.00 134.00   0.50    1.77    --  110.00  57.00 -30.00   74
 12  \w     86.00 176.00   0.50    1.77    --  110.00  77.00   0.00  180
 13  \w    112.00 139.00   0.50    1.77    --   82.00  64.00 123.57   54
 14  \w     95.00 135.00   0.50    1.77    --  110.00  57.00  60.00   80
 15  \w     94.00 128.00   0.50    1.77    --  110.00  57.00 120.00   68
 16  \w     86.00 113.00   0.50    1.77    --  110.00  77.00  60.00   54
 17  \w     94.00 138.00   0.50    1.77    --  110.00  57.00  90.00   88
 18  \w     86.00 175.00   0.50    1.77    --  110.00  77.00 120.00  178
 19  \w     93.00 170.00   0.50    1.77    --  110.00  77.00 150.00  154
 20  \w     87.00 168.00   0.50    1.77    --  110.00  77.00  90.00  162
 21  \w     86.00 170.00   0.50    1.77    --  110.00  77.00 -30.00  168
 22  \w     94.00 120.00   0.50    1.77    --  110.00  57.00-120.00   52
 23  \w     86.00 176.00   0.50    1.77    --  110.00  77.00-150.00  180
 24  \w     86.00 175.00   0.50    1.77    --  110.00  77.00 -90.00  178
 25  \w     86.00 144.00   0.50    1.77    --  110.00  77.00-120.00  116
 26  \w     86.00 174.00   0.50    1.77    --  110.00  77.00-180.00  176
 27  \w     86.00 113.00   0.50    1.77    --  110.00  77.00 -60.00   54
 28  \w     58.00 106.00   0.50    0.51    --   78.00  69.00 -60.64   96
 29  \w     62.00  97.00   0.50    0.51    --   78.00  58.00 -74.02   70
 30  \w     59.00 112.00   0.50    0.51    --   78.00  70.00-134.55  106
 31  \w     44.00  79.00   0.50    0.51    --   70.00  83.00-130.98   70
 32  \w     53.00 103.00   0.50    0.51    --   78.00  81.00-167.39  100
 33  \w     70.00 113.00   0.50    0.51    --   49.37 178.00-150.00   86
 34  \w     44.00  74.00   0.50    0.51    --   70.00  83.00 -96.49   60
 35  \w     38.00  67.00   0.50    0.51    --   62.00  79.00-134.78   58
 36  \w     38.00  63.00   0.50    0.51    --   62.00  79.00-168.24   50
 37  \w     28.00  72.00   0.50    0.51    --   49.37  77.00 -60.00   88
 38  \w     57.00 100.00   0.50    1.77    --   82.00  80.00  19.41   86
 39  \w     86.00 111.00   0.50    1.77    --  110.00  77.00  30.00   50
 40  \w     64.00 109.00   0.50    1.77    --   82.00  64.00 123.57   90
 41  \w     74.00 101.00   0.50    1.77    --   90.00  58.00 176.52   54
 42  \w     44.00 110.00   0.50    0.51    --   70.00  83.00 100.20  132
 43  \w     38.00  67.00   0.50    0.51    --   62.00  78.00 174.13   58
 44  \w     20.00  46.00   0.50    0.51    --   50.00  90.00 110.39   52
 45  \w     24.00  73.00   0.50    0.51    --   50.00  82.00 152.33   98
 46  \w     20.00  45.00   0.50    0.51    --   50.00  90.00  45.22   50
 47  \w     24.00  53.00   0.50    0.51    --   50.00  82.00  -0.93   58
 48  \w     -2.00  34.00   0.50    0.51    --   30.00  95.00  55.06   72
 49  \w    -52.00 -26.00   0.50    0.51    --   18.00 159.00 140.96   52
 50  \w     94.00 125.00   0.50    1.77    --  110.00 -77.00   0.00   62
 51  \w     45.00  76.00   0.50    1.77    --  110.00 -99.00 -30.00   62
 52  \w     46.00  72.00   0.50    1.77    --  110.00 -77.00   0.00   52
 53  \w     46.00 100.00   0.50    1.77    --  110.00 -99.00  60.00  108
 54  \w     44.00 102.00   0.50    1.77    --  110.00 -99.00   0.00  116
 55  \w     48.00 108.00   0.50    1.77    --  110.00 -99.00 -90.00  120
 56  \w     99.00 124.00   0.50    1.77    --  110.00 -77.00-180.00   50
 57  \w     61.00 118.00   0.50    1.77    --  110.00-125.00-180.00  114
 58  \w     48.00 110.00   0.50    1.77    --  110.00 -99.00-180.00  124
 59  \w     48.00  92.00   0.50    1.77    --  110.00 -77.00-180.00   88
 60  \w    -78.00 -36.00   0.50    0.51    --  -49.62 -11.00 -10.65   84
 61  \w    -74.00 -48.00   0.50    1.77    --  -70.00 -72.00 -25.13   52
 62  \w    -61.00 -35.00   0.50    1.77    --  -62.00 -83.00  19.81   52
 63  \w    -70.00 -45.00   0.50    1.77    --  -70.00 -83.00  61.14   50
 64  \w    -72.00 -46.00   0.50    1.77    --  -70.00 -81.00  25.61   52
 65  \w    -71.00 -46.00   0.50    1.77    --  -70.00 -77.00  60.00   50
 66  \w    -72.00 -46.00   0.50    1.77    --  -70.00 -77.00   0.00   52
 67  \w    -73.00 -46.00   0.50    1.77    --  -70.00 -77.00 -60.00   54
 68  \w    -80.00 -46.00   0.50    1.77    --  -70.00 -77.00 -39.18   68
 69  \w    -75.00 -37.00   0.50    0.51    --  -49.62 -19.00-150.00   76
 70  \w    -70.00 -45.00   0.50    1.77    --  -70.00 -80.00-180.00   50
 71  \w    -96.00 -38.00   0.50    0.51    --  -49.62 -38.00 -30.00  116
 72  \w    -55.00   2.00   0.50    1.77    --  -70.00  57.00-120.00  114
 73  \w    -59.00  -1.00   0.50    1.77    --  -70.00  57.00-180.00  116
 74  \w    -87.00 -10.00   0.50    1.77    --  -70.00 125.00 -30.00  154
 75  \w   -120.00 -35.00   0.50    0.51    --  -49.62 178.00-150.00  170
 76  \w   -114.00 -89.00   0.50    0.51    --  -49.62 -19.00-150.00   50
 77  \w   -124.00 -84.00   0.50    0.51    --  -49.62 -11.00 -10.65   80
 78  \w    -82.00 -46.00   0.50    1.77    --  -70.00 -77.00  90.00   72
 79  \w    -71.00 -46.00   0.50    1.77    --  -70.00 -77.00 120.00   50
 80  \w    -72.00 -47.00   0.50    1.77    --  -70.00 -77.00 150.00   50
 81  \w   -135.00 -93.00   0.50    1.77    --  -70.00 -77.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1032489000
_diffrn_orient_matrix_UB_12      -0.0157616000
_diffrn_orient_matrix_UB_13      0.0053092000
_diffrn_orient_matrix_UB_21      -0.0366455000
_diffrn_orient_matrix_UB_22      -0.0457364000
_diffrn_orient_matrix_UB_23      -0.1022241000
_diffrn_orient_matrix_UB_31      0.0009235000
_diffrn_orient_matrix_UB_32      -0.0970646000
_diffrn_orient_matrix_UB_33      0.0002442000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            95494
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.858
_diffrn_reflns_theta_min         2.936
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 11271 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1745
_refine_ls_number_reflns         28018
_refine_ls_number_restraints     576
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0502
_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^)+(0.1017P)^2^+0.6319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.864
_reflns_number_gt                26166
_reflns_number_total             28018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob01447h2.cif
_cod_data_source_block           loc310719_1_3
_cod_depositor_comments
'Adding full bibliography for 7157702--7157703.cif.'
_cod_original_cell_volume        3495.22(5)
_cod_database_code               7157703
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C54H79KN5O12
_diffrn_oxdiff_digest_frames
;
01254eb5ab2f78b942c43eebf3965d298d07092c01a
;
_diffrn_oxdiff_digest_hkl
;
01f7b89fa52e359dc86ce7ee53dc9ed25d064e
;
_reflns_odcompleteness_completeness 99.99
_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, All C(H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Restrained distances
 O2-C1 = O2A-C1A
 -1.45 with sigma of 0.02
 O11-C14 = O11A-C14A
 1.45 with sigma of 0.02
 O11A-H11A = O11-H11
 0.853 with sigma of 0.001
 H11A-C14A
 1.95 with sigma of 0.01
 O10-H10
 0.85 with sigma of 0.01
 H1B-H1A
 1.388 with sigma of 0.001
 O1-H1B = O1-H1A
 0.85 with sigma of 0.001
 N1C_$1-H4F = N1C_$1-H4E
 2 with sigma of 0.02
 O2A-H2A
 0.85 with sigma of 0.01
 O29-H2A
 2 with sigma of 0.02
 O2-H2
 0.85 with sigma of 0.01
 O20-C46 = O20A-C46A
 -1.45 with sigma of 0.02
 O20A-H20C
 0.85 with sigma of 0.01
 O20-H20
 0.85 with sigma of 0.01
 O7-H7
 0.85 with sigma of 0.01
 H7-C6
 -1.9 with sigma of 0.02
 H14D-O29
 2.6 with sigma of 0.02
 H14E-O30
 2.54 with sigma of 0.02
 O2E-C2E = O2F-C2F
 1.44 with sigma of 0.01
 H2E-C2E
 -1.9 with sigma of 0.02
 H2E-C04C
 -3.5 with sigma of 0.02
 H04C-H2FA
 -2.4 with sigma of 0.02
 H2FB-C04C
 -3.2 with sigma of 0.02
 H2FA-C04C
 -3.2 with sigma of 0.02
 H2FC-C04C
 -3.2 with sigma of 0.02
 C13-H10
 1.882307 with sigma of 0.02
 C1A-H2A
 1.859576 with sigma of 0.02
 C1-H2
 1.910181 with sigma of 0.02
 C46A-H20C
 1.928642 with sigma of 0.02
 C46-H20
 1.857403 with sigma of 0.02
 K3-H20C
 3.178123 with sigma of 0.02
 K3-H20
 3.337475 with sigma of 0.02
 K2-H10
 3.223623 with sigma of 0.02
 K2-H2A
 3.594013 with sigma of 0.02
 K2-H2
 3.47189 with sigma of 0.02
 N1D-C1D \\sim N1B-C1B \\sim N1C-C1C
 with sigma of 0.02
 S1D-C1D \\sim S1B-C1B \\sim S1C-C1C
 with sigma of 0.02
 C92-C100 \\sim C92-C101 \\sim C92A-C93A \\sim C92A-C97A \\sim C104-C100 \\sim
C105-C101 \\sim C93A-
 C94A \\sim C97A-C96A \\sim C108-C104 \\sim C108-C105 \\sim C94A-C95A \\sim
C96A-C95A
 with sigma of 0.02
 C92A-C79 \\sim C92-C79
 with sigma of 0.02
 O2-C1 \\sim O2A-C1A
 with sigma of 0.02
 O11A-C14A \\sim O11-C14
 with sigma of 0.02
 C4F-O4F \\sim C4E-O4E
 with sigma of 0.02
 O20A-C46A \\sim O20-C46
 with sigma of 0.02
 K3-O11 \\sim K3-O11A
 with sigma of 0.02
 O2E-C2E \\sim O2F-C2F
 with sigma of 0.02
3. Restrained planarity
 C92, C100, C101, C104, C105, C108
 with sigma of 0.1
 C92A, C93A, C94A, C95A, C96A, C97A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C92 \\sim C100 \\sim C101 \\sim H101 \\sim C104 \\sim C105 \\sim C108 \\sim
C92A \\sim C93A \\sim C95A \\sim C96A \\sim C97A \\sim C94A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
O2E \\sim C2E \\sim C2F \\sim O2F: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(O2F) \\sim Ueq, Uanis(C2F) \\sim Ueq, Uanis(O2E) \\sim Ueq, Uanis(C2E)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C14) = Uanis(C14A)
Uanis(C1) = Uanis(C1A)
Uanis(C46) = Uanis(C46A)
Uanis(O11) = Uanis(O11A)
5. Rigid body (RIGU) restrains
 S1B, N1B, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1C, N1C, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1D, N1D, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C79, C92, C100, C101, C104, C105, C108, C92A, C93A, C94A, C95A, C96A, C97A, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4F, C4F, C4E, O4E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K3, O20, C46, O20A, C46A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K2, O11A, O11, C14, C14A, K3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K1, K2, C1A, O2A, O2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2E, C2E, O2F, C2F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O4F)=Sof(H4F)=Sof(C4F)=Sof(H4FA)=Sof(H4FB)=Sof(H4FC)=Sof(O20A)=Sof(H20C)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(O20)=Sof(H20)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C4E)=Sof(H4EA)=
 Sof(H4EB)=Sof(H4EC)=Sof(O4E)=Sof(H4E)=FVAR(1)
 Sof(H79C)=Sof(H79D)=Sof(O2F)=Sof(H2F)=Sof(C2F)=Sof(H2FA)=Sof(H2FB)=Sof(H2FC)=
 Sof(C92A)=Sof(C93A)=Sof(H93D)=Sof(C94A)=Sof(H94D)=Sof(C95A)=Sof(H95A)=
 Sof(C96A)=Sof(H96D)=Sof(C97A)=Sof(H97D)=1-FVAR(2)
 Sof(H79A)=Sof(H79B)=Sof(C92)=Sof(C100)=Sof(H100)=Sof(C101)=Sof(H101)=
 Sof(C104)=Sof(H104)=Sof(C105)=Sof(H105)=Sof(C108)=Sof(H108)=Sof(O2E)=Sof(H2E)=
 Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=FVAR(2)
 Sof(O11A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(O2A)=Sof(H2A)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H11A)=1-FVAR(3)
 Sof(O11)=Sof(O2)=Sof(H2)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C1)=
 Sof(H1C)=Sof(H1D)=Sof(H1E)=Sof(H11)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C23(H23), C21(H21), C39(H39), C7(H7A), C8(H8), C9(H9), C10(H10A), C58(H58),
 C59(H59), C60(H60), C65(H65), C15(H15), C17(H17), C19(H19), C27(H27), C66(H66),
  C68(H68), C70(H70), C31(H31), C35(H35), C38(H38), C82(H82), C86(H86), C89(H89)
7.b Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,
 H22B), C67(H67A,H67B), C69(H69A,H69B), C71(H71A,H71B), C25(H25A,H25B),
 C33(H33A,H33B), C79(H79A,H79B), C79(H79C,H79D), C83(H83A,H83B)
7.c Aromatic/amide H refined with riding coordinates:
 C61(H61), C62(H62), C63(H63), C64(H64), C100(H100), C101(H101), C102(H102),
 C103(H103), C72(H72), C73(H73), C74(H74), C75(H75), C104(H104), C105(H105),
 C106(H106), C107(H107), C90(H90), C91(H91), C108(H108), C109(H109), C93A(H93D),
  C94A(H94D), C95A(H95A), C96A(H96D), C97A(H97D)
7.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C1(H1C,H1D,H1E), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C6(H6A,H6B,H6C), C26(H26A,H26B,H26C), C36(H36A,
 H36B,H36C), C46(H46A,H46B,H46C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C37(H37A,H37B,
 H37C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C81(H81A,H81B,H81C), C85(H85A,
 H85B,H85C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C96(H96A,
 H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C2F(H2FA,H2FB,H2FC), C04C(H04A,H04B,H04C), C3E(H3EA,H3EB,H3EC), C4F(H4FA,H4FB,
 H4FC), C1E(H1EB,H1EC,H1ED), C5E(H5EA,H5EB,H5EC), C46A(H46D,H46E,H46F),
 C14A(H14D,H14E,H14F), C1A(H1AA,H1AB,H1AC), C4E(H4EA,H4EB,H4EC), C2E(H2EA,H2EB,
 H2EC)
7.e Idealised tetrahedral OH refined as rotating group:
 O2F(H2F), O01H(H01H), O3E(H3E), O4F(H4F), O1E(H1EA), O5E(H5E), O4E(H4E),
 O2E(H2E)
;
_shelx_res_checksum              77619
_olex2_date_sample_data_collection 2019-07-31
_olex2_date_sample_submission    2019-07-29
_olex2_submission_original_sample_id loc310719_1_3
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.760