Bulky metallocavitands with a chiral cavity constructed by aluminum and magnesium atrane-likes: enantioselective recognition and separation of racemic alcohols.
Li, Yingguo; Yu, Dawei; Dai, Zhongran; Zhang, Jinjin; Shao, Yongliang; Tang, Ning; Wu, Jincai; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5692–5702; doi:10.1039/c4dt03848g

data_7033987
_publ_section_title
;
 Bulky metallocavitands with a chiral cavity constructed by aluminum and
 magnesium atrane-likes: enantioselective recognition and separation of
 racemic alcohols.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5692
_journal_page_last               5702
_journal_paper_doi               10.1039/c4dt03848g
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C99 H150 Mg4 N3 O15, C6 H16 N, C8 H10 O, C2 H3 N'
_chemical_formula_sum            'C115 H179 Mg4 N5 O16'
_chemical_formula_weight         1984.87
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.435(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.9337(7)
_cell_length_b                   26.4951(10)
_cell_length_c                   16.9088(5)
_cell_measurement_reflns_used    13819
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5980
_cell_measurement_theta_min      4.1540
_cell_volume                     7041.7(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details
;
  1 omega   27.00   70.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   60.0000 29

  2 omega    5.00   32.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -85.0000  -28.0000 18

  3 omega  -21.00   70.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  150.0000 61

  4 omega   33.00   60.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 18

  5 omega   -4.00   23.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 18

  6 omega  -74.00  -39.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -120.0000 23

  7 omega    0.00   87.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -38.0000   90.0000 58

  8 omega  -15.00   75.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000   30.0000 60

  9 omega   32.00  126.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -180.0000 63

 10 omega   -8.00   71.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -38.0000  -90.0000 53

 11 omega   24.00   76.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -150.0000 35

 12 omega   44.00   80.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -150.0000 24

 13 omega   50.00  107.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -150.0000 38

 14 omega   35.00   89.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -99.0000    0.0000 36

 15 omega   77.00  125.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000  -90.0000 32

 16 omega   29.00   65.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -120.0000 24

 17 omega  121.00  148.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000 -150.0000 18

 18 omega   86.00  113.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000 -150.0000 18

 19 omega   39.00  108.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -65.0460 46

 20 omega   90.00  121.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000 -120.0000 21

 21 omega   46.00   83.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -120.0000 25

 22 omega   93.00  120.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -78.0000  -13.6800 18

 23 omega   46.00  125.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    7.0000  142.6049 53

 24 omega  131.00  177.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000 -180.0000 31

 25 omega  114.00  163.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000   90.0000 33

 26 omega  131.00  168.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000 -120.0000 25

 27 omega   79.00  148.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -90.0000 46

 28 omega   75.00  102.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   30.0000 18

 29 omega   48.00   85.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -60.0000 25

 30 omega  121.00  148.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000  150.0000 18

 31 omega   76.00  178.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -16.0000  -32.4820 68

 32 omega   80.00  140.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   30.0000 40

 33 omega  152.00  177.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -150.0000 17

 34 omega   45.00   70.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -78.0000  -13.6800 17

 35 omega   81.00  108.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -150.0000 18

 36 omega   41.00   71.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000   60.0000 20

 37 omega   38.00   92.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -90.0000 36

 38 omega   64.00  137.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -67.0000   11.8984 49

 39 omega   45.00   93.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -41.0000  -30.6195 32

 40 omega  106.00  143.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000   60.0000 25

 41 omega   41.00   68.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -30.0000 18

 42 omega  127.00  178.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000   30.0000 34

 43 omega  118.00  176.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000 -180.0000 39

 44 omega   63.00   88.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000   30.0000 17

 45 omega   91.00  116.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000   30.0000 17

 46 omega   40.00   85.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -120.0000 30

 47 omega   66.00  115.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 33

 48 omega   41.00   81.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -30.0000 27

 49 omega  112.00  139.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000    0.0000 18

 50 omega   69.00  142.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000 -120.0000 49

 51 omega   47.00  117.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000 -120.0000 47

 52 omega   40.00   82.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  150.0000 28

 53 omega   69.00  103.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000  -60.0000 23

 54 omega   97.00  122.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000   30.0000 17

 55 omega   43.00   88.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000    0.0000 30

 56 omega   86.00  113.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000  120.0000 18

 57 omega  126.00  174.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000  120.0000 32

 58 omega   96.00  147.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000   60.0000 34

 59 omega   92.00  120.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   60.0000 19

 60 omega   73.00  103.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000    0.0000 20

 61 omega   41.00   69.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  120.0000 19

 62 omega   92.00  117.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000 -120.0000 17

 63 omega   43.00   94.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000    0.0000 34

 64 omega   83.00  146.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -89.0000 -105.3286 42

 65 omega   59.00   95.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -60.0000 24

 66 omega   82.00  109.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 18

 67 omega  133.00  158.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000    0.0000 17

 68 omega   44.00  114.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 47

 69 omega   39.00  109.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000    0.0000 47

 70 omega  102.00  129.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -60.0000 18

 71 omega   67.00  106.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 26

 72 omega   47.00   95.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   60.0000 32

 73 omega   83.00  119.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000  150.0000 24

 74 omega  132.00  157.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000 -120.0000 17

 75 omega  153.00  178.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000  150.0000 17

 76 omega   43.00   70.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -89.0000 -105.3286 18

 77 omega   53.00   80.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -90.0000 18

 78 omega   82.00  107.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 17

 79 omega   91.00  116.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 17

 80 omega   90.00  115.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000  -60.0000 17

 81 omega  124.00  151.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  120.0000 18

 82 omega   98.00  131.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -81.0000   27.1009 22

 83 omega   68.00   95.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000    0.0000 18

 84 omega   51.00   76.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   90.0000 17

 85 omega   44.00   69.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000   30.0000 17

 86 omega   87.00  114.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000 -180.0000 18

 87 omega   41.00   71.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -16.0000  -32.4820 20

 88 omega   84.00  111.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000 -120.0000 18

 89 omega  140.00  167.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000 -120.0000 18

 90 omega  109.00  134.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000  -90.0000 17

 91 omega  119.00  144.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000   60.0000 17

 92 omega   62.00   87.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -33.0000 -107.6562 17
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0585315000
_diffrn_orient_matrix_UB_12      0.0441481000
_diffrn_orient_matrix_UB_13      0.0327493000
_diffrn_orient_matrix_UB_21      -0.0758742000
_diffrn_orient_matrix_UB_22      0.0267347000
_diffrn_orient_matrix_UB_23      0.0278147000
_diffrn_orient_matrix_UB_31      0.0205481000
_diffrn_orient_matrix_UB_32      -0.0267789000
_diffrn_orient_matrix_UB_33      0.0817675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            106174
_diffrn_reflns_theta_full        80.17
_diffrn_reflns_theta_max         80.17
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         26974
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1752P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2587
_reflns_number_gt                21052
_reflns_number_total             26974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03848g2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7033982--7033987.cif.'
_cod_database_code               7033987
_reflns_odcompleteness_completeness 94.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(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
 N5-C112 = C112-C113 = N5-C110 = C110-C111 = N5-C114 = C114-C115
 1.54 with sigma of 0.02
 C29-C28 = C28-C30 = C30-C29
 2.54 with sigma of 0.02
 C79-C81
 2.54 with sigma of 0.02
 C81-C79
 2.54 with sigma of 0.02
 C80-C81
 2.54 with sigma of 0.02
 C80-C79
 2.54 with sigma of 0.02
 C79-C81
 2.54 with sigma of 0.02
 C79-C80
 2.54 with sigma of 0.02
 C81-C80
 2.54 with sigma of 0.02
 C78-C80
 1.54 with sigma of 0.02
 C78-C79
 1.54 with sigma of 0.02
 C78-C81
 1.54 with sigma of 0.02
 C80-C81
 2.54 with sigma of 0.02
 C81-C79
 2.54 with sigma of 0.02
 C79-C80
 2.54 with sigma of 0.02
 C61-C63
 2.54 with sigma of 0.02
 C63-C62
 2.54 with sigma of 0.02
 C111-C112
 2.54 with sigma of 0.02
 C61-C62
 2.54 with sigma of 0.02
 C60-C63
 1.54 with sigma of 0.02
 C60-C62
 1.54 with sigma of 0.02
 C60-C61
 1.54 with sigma of 0.02
 C112-C111
 3.1 with sigma of 0.02
 C115-C1
 2.8 with sigma of 0.02
 C9-C115
 4 with sigma of 0.02
 C113-C115
 3.8 with sigma of 0.02
 C51-C59
 2.88 with sigma of 0.02
3. Restrained planarity
 C49, C50, C51, C52, C53, C54, C60
 with sigma of 0.1
4. Rigid bond restraints
 C60, C61, C62, C63
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C45, C46, C47, C48
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C78, C79, C80, C81
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C102, C103, C104, C105, C106, C107
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N5, C110, C111, C112, C113, C114, C115
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
C60 \\sim C61 \\sim C62 \\sim C63: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.001
C45 \\sim C46 \\sim C47 \\sim C48: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.001
C78 \\sim C79 \\sim C80 \\sim C81: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.001
C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
N5 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115: within
1.7A with sigma of 0.002 and sigma for terminal atoms of 0.004
6.a Riding coordinates:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B), C59(H59A,H59B,H59C)
6.b Ternary CH refined with riding coordinates:
 C31(H31), C64(H64), C97(H97), N5(H5A), C101(H101)
6.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C40(H40A,H40B), C55(H55A,H55B), C73(H73A,H73B),
 C88(H88A,H88B), C110(H11D,H11E), C112(H11I,H11J), C114(H11N,H11O)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C22(H22), C36(H36), C38(H38), C51(H51), C53(H53),
 C69(H69), C71(H71), C84(H84), C86(H86), C103(H103), C104(H104), C105(H105),
 C106(H106), C107(H107)
6.e Fitted hexagon refined as free rotating group:
 C102(C103,C104,C105,C106,C107)
6.f Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13C,H13D,
 H13E), C14(H14C,H14D,H14E), C15(H15C,H15D,H15E), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C75(H75A,H75B,
 H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C),
 C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C111(H11F,H11G,H11H), C113(H11K,H11L,H11M),
 C115(H11P,H11Q,H11R), C100(H10D,H10E,H10F), C108(H10G,H10H,H10I)
6.g Idealised tetrahedral OH refined as rotating group:
 O16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'