Bis-pyrene probes of foldamer conformation in solution and in phospholipid bilayers.
Lister, Francis G. A.; Eccles, Natasha; Pike, Sarah J.; Brown, Robert A.; Whitehead, George F. S.; Raftery, James; Webb, Simon J.; Clayden, Jonathan; Chemical science 9 (2018) 6860–6870; doi:10.1039/c8sc02532k

data_1549685
_publ_section_title
;
 Bis-pyrene probes of foldamer conformation in solution and in
 phospholipid bilayers.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              6860
_journal_page_last               6870
_journal_paper_doi               10.1039/c8sc02532k
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C69 H69 N7 O8, 1.79(C H4 O), 0.6(H2 O)'
_chemical_formula_sum            'C70.79 H77.17 N7 O10.4'
_chemical_formula_weight         1192.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-05-16 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.0413(3)
_cell_length_b                   23.2593(4)
_cell_length_c                   25.4959(5)
_cell_measurement_reflns_used    26172
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      65.1580
_cell_measurement_theta_min      2.5580
_cell_volume                     13070.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_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    -22.00  71.00   1.00    1.00    --    0.00  43.00 -90.00   93
  2  \w    -87.00 -30.00   1.00    1.00    --    0.00  43.00 -90.00   57
  3  \w     35.00  61.00   1.00    1.00    --    0.00  60.00 -30.00   26
  4  \w    -30.00   0.00   1.00    1.00    --    0.00  60.00 -30.00   30
  5  \w     85.00 112.00   1.00    2.00    --   55.00  60.00 120.00   27
  6  \w     82.00 143.00   1.00    2.00    --   55.00  60.00  60.00   61
  7  \w     -7.00  49.00   1.00    2.00    --   55.00  60.00 120.00   56
  8  \w    -27.00 139.00   1.00    2.00    --   55.00  60.00   0.00  166
  9  \w      7.00  45.00   1.00    2.00    --   55.00  60.00  60.00   38
 10  \w     -5.00 119.00   1.00    2.00    --   55.00  57.00-150.00  124
 11  \w    -24.00 137.00   1.00    2.00    --   55.00  60.00 -60.00  161
 12  \w    -33.00 143.00   1.00    2.00    --   55.00  60.00-180.00  176
 13  \w     21.00 139.00   1.00    3.00    --  110.00  60.00-150.00  118
 14  \w     22.00 116.00   1.00    3.00    --  110.00  60.00-120.00   94
 15  \w    141.00 168.00   1.00    3.00    --  110.00  60.00  90.00   27
 16  \w     22.00 198.00   1.00    3.00    --  110.00  60.00-180.00  176
 17  \w     22.00 199.00   1.00    3.00    --  110.00  60.00 150.00  177
 18  \w     27.00 135.00   1.00    3.00    --  110.00  60.00  90.00  108
 19  \w     24.00 113.00   1.00    3.00    --  110.00  60.00 -90.00   89
 20  \w     22.00 166.00   1.00    3.00    --  110.00  60.00 120.00  144
 21  \w    139.00 164.00   1.00    3.00    --  110.00  60.00 -30.00   25
 22  \w     21.00 160.00   1.00    3.00    --  110.00  60.00  30.00  139
 23  \w     25.00 117.00   1.00    3.00    --  110.00  60.00 -60.00   92
 24  \w    136.00 177.00   1.00    3.00    --  110.00  60.00 -60.00   41
 25  \w     23.00 114.00   1.00    3.00    --  110.00  60.00 -30.00   91
 26  \w     24.00 165.00   1.00    3.00    --  110.00  60.00  60.00  141
 27  \w    167.00 199.00   1.00    3.00    --  110.00  60.00-150.00   32
 28  \w    134.00 198.00   1.00    3.00    --  110.00  60.00-120.00   64
 29  \w     24.00 159.00   1.00    3.00    --  110.00  60.00   0.00  135
 30  \w    145.00 171.00   1.00    3.00    --  110.00  60.00 -90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0498988000
_diffrn_orient_matrix_UB_12      0.0057608000
_diffrn_orient_matrix_UB_13      0.0420050000
_diffrn_orient_matrix_UB_21      -0.0489380000
_diffrn_orient_matrix_UB_22      0.0042079000
_diffrn_orient_matrix_UB_23      0.0429452000
_diffrn_orient_matrix_UB_31      0.0011979000
_diffrn_orient_matrix_UB_32      -0.0658612000
_diffrn_orient_matrix_UB_33      0.0063431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            138717
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.411
_diffrn_reflns_theta_min         2.571
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
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    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             5073
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 7993 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2048
_refine_ls_number_reflns         25055
_refine_ls_number_restraints     2552
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1203P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                20409
_reflns_number_total             25055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02532k2.cif
_cod_data_source_block           s5190l
_cod_depositor_comments
'Adding full bibliography for 1549682--1549686.cif.'
_cod_original_formula_sum        'C70.79 H77.17 N7 O10.40'
_cod_database_code               1549685
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C6 H6 N6 O6'
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.886
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C111-C106 \\sim C6-C1
 with sigma of 0.02
 C111-C110 \\sim C6-C5
 with sigma of 0.02
 C105-C106 \\sim C105-C1
 with sigma of 0.02
 C106-C107 \\sim C1-C2
 with sigma of 0.02
 C110-C109 \\sim C5-C4
 with sigma of 0.02
 C109-C108 \\sim C4-C3
 with sigma of 0.02
 C107-C108 \\sim C2-C3
 with sigma of 0.02
 C111-C105 \\sim C6-C105
 with sigma of 0.04
 C111-C109 \\sim C6-C4
 with sigma of 0.04
 C111-C107 \\sim C6-C2
 with sigma of 0.04
 C105-C107 \\sim C105-C2
 with sigma of 0.04
 C106-C110 \\sim C1-C5
 with sigma of 0.04
 C106-C108 \\sim C1-C3
 with sigma of 0.04
 C110-C108 \\sim C5-C3
 with sigma of 0.04
 C109-C107 \\sim C4-C2
 with sigma of 0.04
 C117-C122 \\sim C112-C8
 with sigma of 0.02
 C117-C118 \\sim C112-C10
 with sigma of 0.02
 C122-C121 \\sim C8-C9
 with sigma of 0.02
 C120-C121 \\sim C115-C9
 with sigma of 0.02
 C120-C119 \\sim C115-C114
 with sigma of 0.02
 C118-C119 \\sim C10-C114
 with sigma of 0.02
 C117-C121 \\sim C112-C9
 with sigma of 0.04
 C117-C119 \\sim C112-C114
 with sigma of 0.04
 C122-C120 \\sim C8-C115
 with sigma of 0.04
 C122-C118 \\sim C8-C10
 with sigma of 0.04
 C120-C118 \\sim C115-C10
 with sigma of 0.04
 C121-C119 \\sim C9-C114
 with sigma of 0.04
 C63-C64 \\sim C63A-C64A
 with sigma of 0.02
 C63-C68 \\sim C63A-C68A
 with sigma of 0.02
 C64-C65 \\sim C64A-C65A
 with sigma of 0.02
 C67-C66 \\sim C67A-C66A
 with sigma of 0.02
 C67-C68 \\sim C67A-C68A
 with sigma of 0.02
 C66-C65 \\sim C66A-C65A
 with sigma of 0.02
 O61-C63 \\sim O61-C63A
 with sigma of 0.04
 C63-C67 \\sim C63A-C67A
 with sigma of 0.04
 C63-C65 \\sim C63A-C65A
 with sigma of 0.04
 C64-C66 \\sim C64A-C66A
 with sigma of 0.04
 C64-C68 \\sim C64A-C68A
 with sigma of 0.04
 C67-C65 \\sim C67A-C65A
 with sigma of 0.04
 C66-C68 \\sim C66A-C68A
 with sigma of 0.04
 C50-C51 \\sim C50-C51A
 with sigma of 0.02
 C54-C53 \\sim C54A-C53A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C52-C57 \\sim C52A-C57A
 with sigma of 0.02
 C57-C56 \\sim C57A-C56A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C50-C52 \\sim C50-C52A
 with sigma of 0.04
 C54-C52 \\sim C54A-C52A
 with sigma of 0.04
 C54-C56 \\sim C54A-C56A
 with sigma of 0.04
 C53-C51 \\sim C53A-C51A
 with sigma of 0.04
 C53-C57 \\sim C53A-C57A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C51-C57 \\sim C51A-C57A
 with sigma of 0.04
 C52-C56 \\sim C52A-C56A
 with sigma of 0.04
 C57-C55 \\sim C57A-C55A
 with sigma of 0.04
 C116-C117 \\sim C116-C112
 with sigma of 0.02
 C116-C122 \\sim C116-C8
 with sigma of 0.04
 C116-C118 \\sim C116-C10
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C54 \\sim C53 \\sim C51 \\sim C52 \\sim C111 \\sim C63 \\sim C57 \\sim C55
\\sim C106 \\sim C116 \\sim C56 \\sim C117 \\sim C64 \\sim C67 \\sim C66 \\sim
C65 \\sim C122 \\sim C68 \\sim C110 \\sim C120 \\sim C118 \\sim C121 \\sim C109
\\sim C107 \\sim C108 \\sim C119 \\sim O5B \\sim C7B \\sim O13B \\sim O3B \\sim
C4B \\sim C1_5 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim C5_5 \\sim C6_5 \\sim
C7_5 \\sim C8_5 \\sim C9_5 \\sim C10_5 \\sim C11_5 \\sim C12_5 \\sim C13_5
\\sim C14_5 \\sim C15_5 \\sim C16_5 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim
C5 \\sim C6 \\sim C112 \\sim C8 \\sim C9 \\sim C115 \\sim C114 \\sim C10 \\sim
C63A \\sim C68A \\sim C66A \\sim C67A \\sim C65A \\sim C64A \\sim C12B \\sim
C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim
C1_6 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim C5_6 \\sim C6_6 \\sim C7_6 \\sim
C8_6 \\sim C9_6 \\sim C10_6 \\sim C11_6 \\sim C12_6 \\sim C13_6 \\sim C14_6
\\sim C15_6 \\sim C16_6: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O13B \\sim C14B \\sim O11B \\sim C12B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O17B \\sim C16B \\sim O15B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O9B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O8B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C54, C53, C51, C52, C111, C63, C57, C55, C106, C116, C56, C117, C64, C67, C66,
  C65, C122, C68, C110, C120, C118, C121, C109, C107, C108, C119, O5B, C7B,
 O13B, O3B, C4B, C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5, C9_5, C10_5,
 C11_5, C12_5, C13_5, C14_5, C15_5, C16_5, C1, C2, C3, C4, C5, C6, C112, C8, C9,
  C115, C114, C10, C63A, C68A, C66A, C67A, C65A, C64A, C12B, C51A, C52A, C53A,
 C54A, C55A, C56A, C57A, C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6,
 C10_6, C11_6, C12_6, C13_6, C14_6, C15_6, C16_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12B, O11B, O13B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5, C9_5, C10_5, C11_5, C12_5,
C13_5, C14_5, C15_5, C16_5}
{C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6, C10_6, C11_6, C12_6,
C13_6, C14_6, C15_6, C16_6}
{C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7, C8_7, C9_7, C10_7, C11_7, C12_7,
C13_7, C14_7, C15_7, C16_7}
{C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8, C8_8, C9_8, C10_8, C11_8, C12_8,
C13_8, C14_8, C15_8, C16_8}
as
{C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4, C11_4, C12_4,
C13_4, C14_4, C15_4, C16_4} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Sof(H50A)=Sof(H10C)=Sof(H10D)=Sof(H76A)=Sof(H62C)=Sof(H62D)=Sof(H11C)=
 Sof(H11D)=Sof(O5B)=Sof(H5B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C1)=
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(H6)=Sof(C112)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C115)=Sof(H115)=
 Sof(C114)=Sof(H114)=Sof(C10)=Sof(H10)=Sof(C63A)=Sof(C68A)=Sof(H68A)=Sof(C66A)=
 Sof(H66A)=Sof(C67A)=Sof(H67A)=Sof(C65A)=Sof(H65A)=Sof(C64A)=Sof(H64A)=
 Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C51A)=Sof(H51C)=Sof(H51D)=
 Sof(C52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=
 Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(O11B)=Sof(H11E)=Sof(O17B)=
 Sof(H17D)=Sof(H17E)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=1-FVAR(1)
 Sof(O10B)=Sof(H10H)=Sof(H10I)=0.5*(1-FVAR(2))
 Sof(O8B)=Sof(H8BA)=Sof(H8BB)=Sof(O9B)=Sof(H9BA)=Sof(H9BB)=0.5*FVAR(2)
 Sof(H50)=Sof(C54)=Sof(H54)=Sof(C53)=Sof(H53)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(C52)=Sof(C111)=Sof(H111)=Sof(C63)=Sof(H10A)=Sof(H10B)=Sof(H76)=Sof(H62A)=
 Sof(H62B)=Sof(C57)=Sof(H57)=Sof(C55)=Sof(H55)=Sof(C106)=Sof(H11A)=Sof(H11B)=
 Sof(C56)=Sof(H56)=Sof(C117)=Sof(C64)=Sof(H64)=Sof(C67)=Sof(H67)=Sof(C66)=
 Sof(H66)=Sof(C65)=Sof(H65)=Sof(O15B)=Sof(H15B)=Sof(C122)=Sof(H122)=Sof(C68)=
 Sof(H68)=Sof(C110)=Sof(H110)=Sof(C120)=Sof(H120)=Sof(C118)=Sof(H118)=Sof(C121)=
 Sof(H121)=Sof(C109)=Sof(H109)=Sof(C107)=Sof(H107)=Sof(C108)=Sof(H108)=
 Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C119)=Sof(H119)=Sof(O13B)=
 Sof(H13B)=Sof(O3B)=Sof(H3B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C14B)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=FVAR(1)
7.a Riding coordinates:
 O1B(H1B), O5B(H5B), O13B(H13B), O3B(H3B), O8B(H8BA,H8BB), O9B(H9BA,H9BB),
 O10B(H10H,H10I), O17B(H17D,H17E)
7.b Ternary CH refined with riding coordinates:
 C50(H50), C50(H50A), C22(H22), C21(H21), C75(H75), C104(H104), C76(H76),
 C76(H76A)
7.c Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C105(H10A,H10B), C105(H10C,H10D), C62(H62A,H62B), C62(H62C,
 H62D), C116(H11A,H11B), C116(H11C,H11D), C51A(H51C,H51D)
7.d Aromatic/amide H refined with riding coordinates:
 N29(H29), N77(H77), N47(H47), N58(H58), N20(H20), N101(H101), N41(H41),
 N112(H112), N35(H35), N23(H23), N89(H89), N95(H95), N74(H74), N83(H83),
 C54(H54), C53(H53), C111(H111), C57(H57), C55(H55), C56(H56), C64(H64),
 C67(H67), C66(H66), C65(H65), C122(H122), C68(H68), C110(H110), C120(H120),
 C118(H118), C121(H121), C109(H109), C107(H107), C108(H108), C119(H119), C2(H2),
  C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C115(H115), C114(H114),
 C10(H10), C68A(H68A), C66A(H66A), C67A(H67A), C65A(H65A), C64A(H64A),
 C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A), C57A(H57A), C1(H1), C2(H2),
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C1(H1), C2(H2),
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C2(H2), C3(H3),
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C1(H1), C2(H2),
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C15(H15), C16(H16), C1(H1), C2(H2),
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C15(H15), C16(H16)
7.e Idealised Me refined with riding coordinates:
 C2B(H2BA,H2BB,H2BC), C7B(H7BA,H7BB,H7BC), C4B(H4BA,H4BB,H4BC), C12B(H12A,H12B,
 H12C), C14B(H14A,H14B,H14C)
7.f Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C39(H39A,H39B,H39C), C45(H45A,H45B,H45C), C93(H93A,H93B,
 H93C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C81(H81A,H81B,H81C), C87(H87A,
 H87B,H87C), C82(H82A,H82B,H82C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C),
 C17(H17A,H17B,H17C), C100(H10E,H10F,H10G), C71(H71A,H71B,H71C), C46(H46A,H46B,
 H46C), C88(H88A,H88B,H88C), C94(H94A,H94B,H94C), C99(H99A,H99B,H99C),
 C16B(H16A,H16B,H16C)
7.g Idealised tetrahedral OH refined as rotating group:
 O15B(H15B), O11B(H11E)
;
_shelx_res_checksum              61651
_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 3.952
_oxdiff_exptl_absorpt_empirical_full_min 0.606