Orthogonal cation and anion template-directed synthesis of a heteroditopic [3]catenane for ion-pair recognition
Tay, Hui Min; Docker, Andrew; Martínez-Martínez, Antonio J.; Beer, Paul D.; Chemical Science  (2026) –; doi:10.1039/D5SC05942A

data_1577024
_publ_section_title
;
 Orthogonal cation and anion template-directed synthesis of a
 heteroditopic [3]catenane for ion-pair recognition.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              10581
_journal_page_last               10588
_journal_paper_doi               10.1039/d5sc05942a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C69 H65 I2 N9 Na O12, Cl, C31 H37 N3 O9'
_chemical_formula_sum            'C100 H102 Cl I2 N12 Na O21'
_chemical_formula_weight         2120.17
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-24
_audit_creation_method
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_audit_update_record
;
2025-06-20 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                83.851(2)
_cell_angle_beta                 85.045(2)
_cell_angle_gamma                73.865(3)
_cell_formula_units_Z            4
_cell_length_a                   15.4730(4)
_cell_length_b                   15.8524(5)
_cell_length_c                   44.6035(11)
_cell_measurement_reflns_used    27644
_cell_measurement_temperature    150.01(18)
_cell_measurement_theta_max      40.8420
_cell_measurement_theta_min      3.6240
_cell_volume                     10430.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.44.112a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.44.112a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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     41.00  66.00   0.50   20.00    --   42.80 -57.00-150.00   50
  2  \w     86.00 113.00   0.50   20.00    --   42.80  37.00  90.00   54
  3  \w     20.00  47.00   0.50   20.00    --   42.80 -57.00-120.00   54
  4  \w     67.00 110.00   0.50   20.00    --   42.80  37.00  24.69   86
  5  \w     30.00  57.00   0.50   20.00    --   42.80  46.00 -70.78   54
  6  \w     23.00  72.00   0.50   20.00    --   42.80  58.00 -27.99   98
  7  \w    -28.00   1.00   0.50   20.00    --   42.80 -33.00 -51.15   58
  8  \w     35.00  69.00   0.50   20.00    --   42.80 -57.00   0.00   68
  9  \w     42.00  74.00   0.50   20.00    --   42.80  57.00 108.01   64
 10  \w    -22.00  11.00   0.50   20.00    --   42.80   0.00 -30.00   66
 11  \w     12.00  40.00   0.50   20.00    --   42.80  82.00-152.98   56
 12  \w     61.00  88.00   0.50   20.00    --   42.80  47.00 149.46   54
 13  \w     72.00 115.00   0.50   20.00    --   42.80 178.00  90.00   86
 14  \w     15.00  40.00   0.50   20.00    --   42.80  81.00  87.98   50
 15  \w      1.00  29.00   0.50   20.00    --   42.80  11.00 124.82   56
 16  \w     31.00  59.00   0.50   20.00    --   42.80 -33.00 -51.15   56
 17  \w     49.00  74.00   0.50   20.00    --   42.80 -77.00-180.00   50
 18  \w     12.00  39.00   0.50   20.00    --   42.80 -57.00  30.00   54
 19  \w    -29.00  11.00   0.50   20.00    --   42.80 -37.00-150.00   80
 20  \w     40.00  65.00   0.50   20.00    --   42.80 -37.00-150.00   50
 21  \w     86.00 113.00   0.50   20.00    --   42.80  37.00-120.00   54
 22  \w    -11.00  27.00   0.50   20.00    --   42.80 -57.00  90.00   76
 23  \w     10.00  37.00   0.50   20.00    --   42.80 -99.00  30.00   54
 24  \w     49.00  76.00   0.50   20.00    --   42.80 -99.00  30.00   54
 25  \w     11.00  40.00   0.50   20.00    --   42.80  79.00 134.34   58
 26  \w     63.00 104.00   0.50   20.00    --   42.80 178.00 150.00   82
 27  \w     59.00  93.00   0.50   20.00    --   42.80  37.00 -90.00   68
 28  \w    -27.00   0.00   0.50   20.00    --   42.80 -57.00-180.00   54
 29  \w     23.00  50.00   0.50   20.00    --   42.80 -57.00-180.00   54
 30  \w     26.00  63.00   0.50   20.00    --   42.80  48.00 115.43   74
 31  \w     16.00  44.00   0.50   20.00    --   42.80 -99.00 -60.00   56
 32  \w     98.00 125.00   0.50   20.00    --   42.80 178.00 -30.00   54
 33  \w    -17.00  28.00   0.50   20.00    --   42.80 -77.00   0.00   90
 34  \w     66.00  93.00   0.50   20.00    --   42.80  46.00 -70.78   54
 35  \w     58.00 105.00   0.50   20.00    --   42.80-178.00-120.00   94
 36  \w    -22.00   3.00   0.50   20.00    --   42.80 -36.00-128.42   50
 37  \w     89.00 125.00   0.50   20.00    --   42.80  11.00 124.82   72
 38  \w     63.00 111.00   0.50   20.00    --   42.80 178.00   0.00   96
 39  \w    -16.00  11.00   0.50   20.00    --   42.80 -77.00 150.00   54
 40  \w     32.00  67.00   0.50   20.00    --   42.80 -77.00 150.00   70
 41  \w    -34.00  -7.00   0.50   20.00    --   42.80 -19.00 -60.00   54
 42  \w     16.00  47.00   0.50   20.00    --   42.80 -19.00 -60.00   62
 43  \w    -29.00  -4.00   0.50   20.00    --   42.80 -33.00-111.53   50
 44  \w     17.00  42.00   0.50   20.00    --   42.80 -33.00-111.53   50
 45  \w    -29.00  -2.00   0.50   20.00    --   42.80 -37.00   0.00   54
 46  \w     16.00  41.00   0.50   20.00    --   42.80 -37.00   0.00   50
 47  \w      3.00  46.00   0.50   20.00    --   42.80 -77.00 -60.00   86
 48  \w    -10.00  18.00   0.50   20.00    --   42.80 -57.00  60.00   56
 49  \w     39.00  64.00   0.50   20.00    --   42.80 -57.00  60.00   50
 50  \w     23.00  48.00   0.50   20.00    --   42.80 -57.00 150.00   50
 51  \w    100.00 125.00   0.50   20.00    --   42.80-178.00 120.00   50
 52  \w     53.00 102.00   0.50   20.00    --   42.80  37.00 -30.00   98
 53  \w     57.00  82.00   0.50   20.00    --   42.80 -99.00 150.00   50
 54  \w    -21.00   6.00   0.50   20.00    --   42.80 -77.00-150.00   54
 55  \w     36.00  61.00   0.50   20.00    --   42.80 -77.00-150.00   50
 56  \w    -20.00   5.00   0.50   20.00    --   42.80 -77.00-120.00   50
 57  \w     49.00  74.00   0.50   20.00    --   42.80 -77.00-120.00   50
 58  \w     65.00 101.00   0.50   20.00    --   42.80  37.00  60.00   72
 59  \w     58.00 111.00   0.50   20.00    --   42.80  37.00 150.00  106
 60  \w     37.00  64.00   0.50   20.00    --   42.80 -57.00 -30.00   54
 61  \w     76.00 103.00   0.50   20.00    --   42.80-178.00-180.00   54
 62  \w     68.00  95.00   0.50   20.00    --   42.80-178.00 -90.00   54
 63  \w     92.00 119.00   0.50   20.00    --   42.80-178.00  30.00   54
 64  \w     70.00  95.00   0.50   20.00    --   42.80  48.00 115.43   50
 65  \w     43.00  68.00   0.50   20.00    --   42.80 -99.00-120.00   50
 66  \w     53.00  82.00   0.50   20.00    --   42.80 -99.00 -90.00   58
 67  \w     57.00  82.00   0.50   20.00    --   42.80 -99.00 -30.00   50
 68  \w     12.00  43.00   0.50   20.00    --   42.80 -19.00  60.00   62
 69  \w     26.00  69.00   0.50   20.00    --   42.80  57.00 150.00   86
 70  \w    -12.00  15.00   0.50   20.00    --   42.80 -77.00-180.00   54
 71  \w    -25.00   3.00   0.50   20.00    --   42.80 -37.00-120.00   56
 72  \w     40.00  65.00   0.50   20.00    --   42.80 -37.00 -60.00   50
 73  \w    -10.00  15.00   0.50   20.00    --   42.80 -37.00  60.00   50
 74  \w     12.00  58.00   0.50   20.00    --   42.80 -37.00  90.00   92
 75  \w     -8.00  20.00   0.50   20.00    --   42.80 -77.00  90.00   56
 76  \w     42.00  82.00   0.50   20.00    --   42.80 -99.00  90.00   80
 77  \w     81.00 109.00   0.50   20.00    --   42.80  46.00-175.70   56
 78  \w     87.00 115.00   0.50   20.00    --   42.80  37.00-180.00   56
 79  \w     91.00 116.00   0.50   20.00    --   42.80  37.00  30.00   50
 80  \w    -34.00  -9.00   0.50   20.00    --  -43.34  57.00-150.00   50
 81  \w    -61.00 -36.00   0.50   20.00    --  -43.34 -37.00   0.00   50
 82  \w     -2.00  23.00   0.50   20.00    --  -43.34  19.00  30.00   50
 83  \w   -117.00 -90.00   0.50   20.00    --  -43.34-178.00  90.00   54
 84  \w   -127.00-102.00   0.50   20.00    --  -43.34-178.00  60.00   50
 85  \w    -20.00   7.00   0.50   20.00    --  -43.34  57.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1444
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            114058
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        40.792
_diffrn_reflns_theta_max         40.792
_diffrn_reflns_theta_min         3.673
_exptl_absorpt_coefficient_mu    5.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.112a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       prism
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.782
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2467
_refine_ls_number_reflns         13159
_refine_ls_number_restraints     4881
_refine_ls_restrained_S_all      1.519
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.1464
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4201
_refine_ls_wR_factor_ref         0.4436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9264
_reflns_number_total             13159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05942a2.cif
_cod_data_source_block           015hmt23am2a
_cod_depositor_comments          'Adding full bibliography for 1577024.cif.'
_cod_original_cell_volume        10430.8(5)
_cod_database_code               1577024
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C100 H102 I2 N12 O21'
_cell_oxdiff_angle_alpha         83.851(2)
_cell_oxdiff_angle_beta          85.045(2)
_cell_oxdiff_angle_gamma         73.865(2)
_cell_oxdiff_length_a            15.4730(4)
_cell_oxdiff_length_b            15.8524(5)
_cell_oxdiff_length_c            44.6035(11)
_cell_oxdiff_measurement_reflns_used 27644
_cell_oxdiff_volume              10430.8(5)
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C125-C120 = C122-C123 = C123-C124
 1.37 with sigma of 0.02
 C125-C124
 1.38 with sigma of 0.02
 C120-C121 = C121-C122
 1.36 with sigma of 0.02
 C171-C170 = C173-N22 = N22-C172
 1.37 with sigma of 0.02
 C171-C172
 1.38 with sigma of 0.02
 C170-C174 = C174-C173
 1.36 with sigma of 0.02
 C131-C132 = C134-C135 = C135-C130
 1.37 with sigma of 0.02
 C131-C130
 1.38 with sigma of 0.02
 C132-C133 = C133-C134
 1.36 with sigma of 0.02
 C140-C141 = C143-C144 = C144-C139
 1.37 with sigma of 0.02
 C140-C139
 1.38 with sigma of 0.02
 C141-C142 = C142-C143
 1.36 with sigma of 0.02
 C149-C150 = C146-C147 = C147-C148
 1.37 with sigma of 0.02
 C149-C148
 1.38 with sigma of 0.02
 C150-C145 = C145-C146
 1.36 with sigma of 0.02
 C108-C109 = C111-C112 = C112-C113
 1.37 with sigma of 0.02
 C108-C113
 1.38 with sigma of 0.02
 C109-C110 = C110-C111
 1.36 with sigma of 0.02
 C167-C168 = C164-C165 = C165-C166
 1.37 with sigma of 0.02
 C167-C166
 1.38 with sigma of 0.02
 C168-C163 = C163-C164
 1.36 with sigma of 0.02
 C162-C157 = C159-C160 = C160-C161
 1.37 with sigma of 0.02
 C162-C161
 1.38 with sigma of 0.02
 C157-C158 = C158-C159
 1.36 with sigma of 0.02
 C194-C193 = C197-C196 = C196-C195
 1.37 with sigma of 0.02
 C194-C195
 1.38 with sigma of 0.02
 C193-C192 = C192-C197
 1.36 with sigma of 0.02
 N13-C105 = N13-C101
 1.33 with sigma of 0.02
 C105-C104 = C102-C101
 1.38 with sigma of 0.02
 C104-C103 = C103-C102
 1.37 with sigma of 0.02
 N16-N15
 1.36 with sigma of 0.02
 N16-C136
 1.35 with sigma of 0.02
 N15-N14
 1.34 with sigma of 0.02
 C136-C137
 1.38 with sigma of 0.02
 C137-N14
 1.39 with sigma of 0.02
 N19-N18
 1.36 with sigma of 0.02
 N19-C129
 1.35 with sigma of 0.02
 N18-N17
 1.34 with sigma of 0.02
 C129-C128
 1.38 with sigma of 0.02
 C128-N17
 1.39 with sigma of 0.02
 C60-C59 = C57-C62 = C62-C61
 1.37 with sigma of 0.02
 C60-C61
 1.38 with sigma of 0.02
 C59-C58 = C58-C57
 1.36 with sigma of 0.02
 C66-C65 = C63-C68 = C68-C67
 1.37 with sigma of 0.02
 C66-C67
 1.38 with sigma of 0.02
 C65-C64 = C64-C63
 1.36 with sigma of 0.02
 C48-C47 = C45-C50 = C50-C49
 1.37 with sigma of 0.02
 C48-C49
 1.38 with sigma of 0.02
 C47-C46 = C46-C45
 1.36 with sigma of 0.02
 C44-C39 = C41-C42 = C42-C43
 1.37 with sigma of 0.02
 C44-C43
 1.38 with sigma of 0.02
 C39-C40 = C40-C41
 1.36 with sigma of 0.02
 C31-C30 = C34-C33 = C33-C32
 1.37 with sigma of 0.02
 C31-C32
 1.38 with sigma of 0.02
 C30-C35 = C35-C34
 1.36 with sigma of 0.02
 N3-N4
 1.36 with sigma of 0.02
 N3-N2
 1.35 with sigma of 0.02
 N4-C29
 1.34 with sigma of 0.02
 N2-C28
 1.38 with sigma of 0.02
 C28-C29
 1.39 with sigma of 0.02
 N6-N7
 1.36 with sigma of 0.02
 N6-N5
 1.35 with sigma of 0.02
 N7-C36
 1.34 with sigma of 0.02
 N5-C37
 1.38 with sigma of 0.02
 C37-C36
 1.39 with sigma of 0.02
 C95-C96 = C92-C93 = C93-C94
 1.37 with sigma of 0.02
 C95-C94
 1.38 with sigma of 0.02
 C96-C97 = C97-C92
 1.36 with sigma of 0.02
 C82-C83 = C79-C80 = C80-C81
 1.37 with sigma of 0.02
 C82-C81
 1.38 with sigma of 0.02
 C83-C78 = C78-C79
 1.36 with sigma of 0.02
 N10-C73 = N10-C72
 1.33 with sigma of 0.02
 C73-C74 = C71-C72
 1.38 with sigma of 0.02
 C74-C70 = C70-C71
 1.37 with sigma of 0.02
 N1-C5 = N1-C1
 1.33 with sigma of 0.02
 C5-C4 = C2-C1
 1.38 with sigma of 0.02
 C4-C3 = C3-C2
 1.37 with sigma of 0.02
 C9-C10 = C12-C13 = C13-C8
 1.37 with sigma of 0.02
 C9-C8
 1.38 with sigma of 0.02
 C10-C11 = C11-C12
 1.36 with sigma of 0.02
 C20-C25 = C23-C22 = C22-C21
 1.37 with sigma of 0.02
 C20-C21
 1.38 with sigma of 0.02
 C25-C24 = C24-C23
 1.36 with sigma of 0.02
 C200-C174
 1.5 with sigma of 0.01
 C125-C121 = C121-C123 = C122-C124
 2.37 with sigma of 0.04
 C125-C123
 2.38 with sigma of 0.04
 C120-C122
 2.36 with sigma of 0.04
 C171-C174 = C174-N22 = C173-C172
 2.37 with sigma of 0.04
 C171-N22
 2.38 with sigma of 0.04
 C170-C173
 2.36 with sigma of 0.04
 C131-C133 = C133-C135 = C134-C130
 2.37 with sigma of 0.04
 C131-C135
 2.38 with sigma of 0.04
 C132-C134
 2.36 with sigma of 0.04
 C140-C142 = C142-C144 = C143-C139
 2.37 with sigma of 0.04
 C140-C144
 2.38 with sigma of 0.04
 C141-C143
 2.36 with sigma of 0.04
 C149-C145 = C145-C147 = C146-C148
 2.37 with sigma of 0.04
 C149-C147
 2.38 with sigma of 0.04
 C150-C146
 2.36 with sigma of 0.04
 C108-C110 = C110-C112 = C111-C113
 2.37 with sigma of 0.04
 C108-C112
 2.38 with sigma of 0.04
 C109-C111
 2.36 with sigma of 0.04
 C167-C163 = C163-C165 = C164-C166
 2.37 with sigma of 0.04
 C167-C165
 2.38 with sigma of 0.04
 C168-C164
 2.36 with sigma of 0.04
 C162-C158 = C158-C160 = C159-C161
 2.37 with sigma of 0.04
 C162-C160
 2.38 with sigma of 0.04
 C157-C159
 2.36 with sigma of 0.04
 C194-C192 = C192-C196 = C197-C195
 2.37 with sigma of 0.04
 C194-C196
 2.38 with sigma of 0.04
 C193-C197
 2.36 with sigma of 0.04
 N13-C104
 2.4 with sigma of 0.04
 N13-C102
 2.39 with sigma of 0.04
 C105-C103
 2.36 with sigma of 0.04
 C104-C102
 2.35 with sigma of 0.04
 C103-C101
 2.37 with sigma of 0.04
 N16-N14
 2.16 with sigma of 0.04
 N16-C137
 2.21 with sigma of 0.04
 N15-C137
 2.24 with sigma of 0.04
 C136-N14
 2.19 with sigma of 0.04
 N19-N17
 2.16 with sigma of 0.04
 N19-C128
 2.21 with sigma of 0.04
 N18-C128
 2.24 with sigma of 0.04
 C129-N17
 2.19 with sigma of 0.04
 C60-C58 = C58-C62 = C57-C61
 2.37 with sigma of 0.04
 C60-C62
 2.38 with sigma of 0.04
 C59-C57
 2.36 with sigma of 0.04
 C66-C64 = C64-C68 = C63-C67
 2.37 with sigma of 0.04
 C66-C68
 2.38 with sigma of 0.04
 C65-C63
 2.36 with sigma of 0.04
 C48-C46 = C46-C50 = C45-C49
 2.37 with sigma of 0.04
 C48-C50
 2.38 with sigma of 0.04
 C47-C45
 2.36 with sigma of 0.04
 C44-C40 = C40-C42 = C41-C43
 2.37 with sigma of 0.04
 C44-C42
 2.38 with sigma of 0.04
 C39-C41
 2.36 with sigma of 0.04
 C31-C35 = C35-C33 = C34-C32
 2.37 with sigma of 0.04
 C31-C33
 2.38 with sigma of 0.04
 C30-C34
 2.36 with sigma of 0.04
 N3-C29
 2.16 with sigma of 0.04
 N3-C28
 2.21 with sigma of 0.04
 N4-C28
 2.24 with sigma of 0.04
 N2-C29
 2.19 with sigma of 0.04
 N6-C36
 2.16 with sigma of 0.04
 N6-C37
 2.21 with sigma of 0.04
 N7-C37
 2.24 with sigma of 0.04
 N5-C36
 2.19 with sigma of 0.04
 C95-C97 = C97-C93 = C92-C94
 2.37 with sigma of 0.04
 C95-C93
 2.38 with sigma of 0.04
 C96-C92
 2.36 with sigma of 0.04
 C82-C78 = C78-C80 = C79-C81
 2.37 with sigma of 0.04
 C82-C80
 2.38 with sigma of 0.04
 C83-C79
 2.36 with sigma of 0.04
 N10-C74
 2.4 with sigma of 0.04
 N10-C71
 2.39 with sigma of 0.04
 C73-C70
 2.36 with sigma of 0.04
 C74-C71
 2.35 with sigma of 0.04
 C70-C72
 2.37 with sigma of 0.04
 N1-C4
 2.4 with sigma of 0.04
 N1-C2
 2.39 with sigma of 0.04
 C5-C3
 2.36 with sigma of 0.04
 C4-C2
 2.35 with sigma of 0.04
 C3-C1
 2.37 with sigma of 0.04
 C9-C11 = C11-C13 = C12-C8
 2.37 with sigma of 0.04
 C9-C13
 2.38 with sigma of 0.04
 C10-C12
 2.36 with sigma of 0.04
 C20-C24 = C24-C22 = C23-C21
 2.37 with sigma of 0.04
 C20-C22
 2.38 with sigma of 0.04
 C25-C23
 2.36 with sigma of 0.04
 C125-C120 \\sim C120-C121 \\sim C121-C122 \\sim C122-C123 \\sim C123-C124
\\sim C124-C125
 with sigma of 0.02
 C125-C123 \\sim C125-C121 \\sim C123-C121 \\sim C122-C120 \\sim C122-C124
\\sim C124-C120
 with sigma of 0.04
 C171-C170 \\sim C170-C174 \\sim C174-C173 \\sim C173-N22 \\sim N22-C172 \\sim
C172-C171
 with sigma of 0.02
 C171-N22 \\sim C171-C174 \\sim N22-C174 \\sim C173-C170 \\sim C173-C172 \\sim
C172-C170
 with sigma of 0.04
 C131-C132 \\sim C132-C133 \\sim C133-C134 \\sim C134-C135 \\sim C135-C130
\\sim C130-C131
 with sigma of 0.02
 C131-C135 \\sim C131-C133 \\sim C135-C133 \\sim C134-C132 \\sim C134-C130
\\sim C130-C132
 with sigma of 0.04
 C140-C141 \\sim C141-C142 \\sim C142-C143 \\sim C143-C144 \\sim C144-C139
\\sim C139-C140
 with sigma of 0.02
 C140-C144 \\sim C140-C142 \\sim C144-C142 \\sim C143-C141 \\sim C143-C139
\\sim C139-C141
 with sigma of 0.04
 C149-C150 \\sim C150-C145 \\sim C145-C146 \\sim C146-C147 \\sim C147-C148
\\sim C148-C149
 with sigma of 0.02
 C149-C147 \\sim C149-C145 \\sim C147-C145 \\sim C146-C150 \\sim C146-C148
\\sim C148-C150
 with sigma of 0.04
 C108-C109 \\sim C109-C110 \\sim C110-C111 \\sim C111-C112 \\sim C112-C113
\\sim C113-C108
 with sigma of 0.02
 C108-C112 \\sim C108-C110 \\sim C112-C110 \\sim C111-C109 \\sim C111-C113
\\sim C113-C109
 with sigma of 0.04
 C167-C168 \\sim C168-C163 \\sim C163-C164 \\sim C164-C165 \\sim C165-C166
\\sim C166-C167
 with sigma of 0.02
 C167-C165 \\sim C167-C163 \\sim C165-C163 \\sim C164-C168 \\sim C164-C166
\\sim C166-C168
 with sigma of 0.04
 C162-C157 \\sim C157-C158 \\sim C158-C159 \\sim C159-C160 \\sim C160-C161
\\sim C161-C162
 with sigma of 0.02
 C162-C160 \\sim C162-C158 \\sim C160-C158 \\sim C159-C157 \\sim C159-C161
\\sim C161-C157
 with sigma of 0.04
 C194-C193 \\sim C193-C192 \\sim C192-C197 \\sim C197-C196 \\sim C196-C195
\\sim C195-C194
 with sigma of 0.02
 C194-C196 \\sim C194-C192 \\sim C196-C192 \\sim C197-C193 \\sim C197-C195
\\sim C195-C193
 with sigma of 0.04
 N13-C105 \\sim N13-C101
 with sigma of 0.02
 C105-C104 \\sim C104-C103 \\sim C103-C102 \\sim C102-C101
 with sigma of 0.02
 N13-C102 \\sim N13-C104
 with sigma of 0.04
 C103-C101 \\sim C103-C105 \\sim C102-C104 \\sim C101-C105
 with sigma of 0.04
 C136-C137 \\sim C137-N14
 with sigma of 0.02
 C136-N16 \\sim N14-N15
 with sigma of 0.02
 C136-N15 \\sim N14-N16
 with sigma of 0.02
 C129-C128 \\sim C128-N17
 with sigma of 0.02
 C129-N19 \\sim N17-N18
 with sigma of 0.02
 C129-N18 \\sim N17-N19
 with sigma of 0.02
 C60-C59 \\sim C59-C58 \\sim C58-C57 \\sim C57-C62 \\sim C62-C61 \\sim C61-C60
 with sigma of 0.02
 C60-C62 \\sim C60-C58 \\sim C62-C58 \\sim C57-C59 \\sim C57-C61 \\sim C61-C59
 with sigma of 0.04
 C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C68 \\sim C68-C67 \\sim C67-C66
 with sigma of 0.02
 C66-C68 \\sim C66-C64 \\sim C68-C64 \\sim C63-C65 \\sim C63-C67 \\sim C67-C65
 with sigma of 0.04
 C48-C47 \\sim C47-C46 \\sim C46-C45 \\sim C45-C50 \\sim C50-C49 \\sim C49-C48
 with sigma of 0.02
 C48-C50 \\sim C48-C46 \\sim C50-C46 \\sim C45-C47 \\sim C45-C49 \\sim C49-C47
 with sigma of 0.04
 C44-C39 \\sim C39-C40 \\sim C40-C41 \\sim C41-C42 \\sim C42-C43 \\sim C43-C44
 with sigma of 0.02
 C44-C42 \\sim C44-C40 \\sim C42-C40 \\sim C41-C39 \\sim C41-C43 \\sim C43-C39
 with sigma of 0.04
 C31-C30 \\sim C30-C35 \\sim C35-C34 \\sim C34-C33 \\sim C33-C32 \\sim C32-C31
 with sigma of 0.02
 C31-C33 \\sim C31-C35 \\sim C33-C35 \\sim C34-C30 \\sim C34-C32 \\sim C32-C30
 with sigma of 0.04
 N2-C28 \\sim C28-C29
 with sigma of 0.02
 N2-N3 \\sim C29-N4
 with sigma of 0.02
 N2-N4 \\sim C29-N3
 with sigma of 0.02
 N5-C37 \\sim C37-C36
 with sigma of 0.02
 N5-N6 \\sim C36-N7
 with sigma of 0.02
 N5-N7 \\sim C36-N6
 with sigma of 0.02
 C95-C96 \\sim C96-C97 \\sim C97-C92 \\sim C92-C93 \\sim C93-C94 \\sim C94-C95
 with sigma of 0.02
 C95-C93 \\sim C95-C97 \\sim C93-C97 \\sim C92-C96 \\sim C92-C94 \\sim C94-C96
 with sigma of 0.04
 C82-C83 \\sim C83-C78 \\sim C78-C79 \\sim C79-C80 \\sim C80-C81 \\sim C81-C82
 with sigma of 0.02
 C82-C80 \\sim C82-C78 \\sim C80-C78 \\sim C79-C83 \\sim C79-C81 \\sim C81-C83
 with sigma of 0.04
 N10-C73 \\sim N10-C72
 with sigma of 0.02
 C73-C74 \\sim C74-C70 \\sim C70-C71 \\sim C71-C72
 with sigma of 0.02
 N10-C71 \\sim N10-C74
 with sigma of 0.04
 C70-C72 \\sim C70-C73 \\sim C71-C74 \\sim C72-C73
 with sigma of 0.04
 N1-C5 \\sim N1-C1
 with sigma of 0.02
 C5-C4 \\sim C4-C3 \\sim C3-C2 \\sim C2-C1
 with sigma of 0.02
 N1-C2 \\sim N1-C4
 with sigma of 0.04
 C3-C1 \\sim C3-C5 \\sim C2-C4 \\sim C1-C5
 with sigma of 0.04
 C9-C10 \\sim C10-C11 \\sim C11-C12 \\sim C12-C13 \\sim C13-C8 \\sim C8-C9
 with sigma of 0.02
 C9-C13 \\sim C9-C11 \\sim C13-C11 \\sim C12-C10 \\sim C12-C8 \\sim C8-C10
 with sigma of 0.04
 C20-C25 \\sim C25-C24 \\sim C24-C23 \\sim C23-C22 \\sim C22-C21 \\sim C21-C20
 with sigma of 0.02
 C20-C22 \\sim C20-C24 \\sim C22-C24 \\sim C23-C25 \\sim C23-C21 \\sim C21-C25
 with sigma of 0.04
3. Restrained planarity
 C125, C120, C121, C122, C123, C124
 with sigma of 0.1
 C171, C170, C174, C173, N22, C172
 with sigma of 0.1
 C131, C132, C133, C134, C135, C130
 with sigma of 0.1
 C140, C141, C142, C143, C144, C139
 with sigma of 0.1
 C149, C150, C145, C146, C147, C148
 with sigma of 0.1
 C108, C109, C110, C111, C112, C113
 with sigma of 0.1
 C167, C168, C163, C164, C165, C166
 with sigma of 0.1
 C162, C157, C158, C159, C160, C161
 with sigma of 0.1
 C194, C193, C192, C197, C196, C195
 with sigma of 0.1
 N13, C105, C104, C103, C102, C101
 with sigma of 0.1
 N16, N15, C136, C137, N14
 with sigma of 0.1
 N19, N18, C129, C128, N17
 with sigma of 0.1
 C60, C59, C58, C57, C62, C61
 with sigma of 0.1
 C66, C65, C64, C63, C68, C67
 with sigma of 0.1
 C48, C47, C46, C45, C50, C49
 with sigma of 0.1
 C44, C39, C40, C41, C42, C43
 with sigma of 0.1
 C31, C30, C35, C34, C33, C32
 with sigma of 0.1
 N3, N4, N2, C28, C29
 with sigma of 0.1
 N6, N7, N5, C37, C36
 with sigma of 0.1
 C95, C96, C97, C92, C93, C94
 with sigma of 0.1
 C82, C83, C78, C79, C80, C81
 with sigma of 0.1
 N10, C73, C74, C70, C71, C72
 with sigma of 0.1
 N1, C5, C4, C3, C2, C1
 with sigma of 0.1
 C9, C10, C11, C12, C13, C8
 with sigma of 0.1
 C20, C25, C24, C23, C22, C21
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C125 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C171 \\sim C170 \\sim C174 \\sim C173 \\sim N22 \\sim C172: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C131 \\sim C132 \\sim C133 \\sim C134 \\sim C135 \\sim C130: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C139: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C149 \\sim C150 \\sim C145 \\sim C146 \\sim C147 \\sim C148: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C167 \\sim C168 \\sim C163 \\sim C164 \\sim C165 \\sim C166: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C162 \\sim C157 \\sim C158 \\sim C159 \\sim C160 \\sim C161: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C194 \\sim C193 \\sim C192 \\sim C197 \\sim C196 \\sim C195: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N13 \\sim C105 \\sim C104 \\sim C103 \\sim C102 \\sim C101: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N16 \\sim N15 \\sim C136 \\sim C137 \\sim N14: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N19 \\sim N18 \\sim C129 \\sim C128 \\sim N17: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl2 \\sim C165 \\sim I4 \\sim C137 \\sim C136 \\sim N14 \\sim C132 \\sim N16
\\sim C138 \\sim N15 \\sim C131 \\sim C133 \\sim C139 \\sim C130 \\sim N20
\\sim C134 \\sim C140 \\sim C144 \\sim C135 \\sim C129 \\sim O42 \\sim O41
\\sim C141 \\sim C143 \\sim N21 \\sim N19 \\sim C128 \\sim C142 \\sim O40 \\sim
O39 \\sim N18 \\sim I3 \\sim N17 \\sim C145 \\sim C169 \\sim C150 \\sim C146
\\sim C166 \\sim C149 \\sim C147 \\sim C167 \\sim C148 \\sim C168 \\sim C164
\\sim C151 \\sim C163 \\sim O22 \\sim C160 \\sim Na2 \\sim C152 \\sim C159
\\sim C161 \\sim O24 \\sim O23 \\sim O25 \\sim N13 \\sim C153 \\sim C158 \\sim
C162 \\sim C156 \\sim C155 \\sim C154 \\sim C127 \\sim C126 \\sim C105 \\sim
C101 \\sim C157 \\sim C123 \\sim C106 \\sim C104 \\sim C102 \\sim C122 \\sim
C124 \\sim O26 \\sim C103 \\sim C121 \\sim C125 \\sim C107 \\sim C120 \\sim
C108 \\sim C119 \\sim C109 \\sim C113 \\sim O29 \\sim C110 \\sim C112 \\sim
C118 \\sim C111 \\sim C117 \\sim C114 \\sim O28 \\sim O27 \\sim C116 \\sim C115
\\sim C200 \\sim O34 \\sim C181 \\sim C184 \\sim C182 \\sim C180 \\sim C185
\\sim C183 \\sim C179 \\sim O35 \\sim C178 \\sim C186 \\sim O30 \\sim C187
\\sim C177 \\sim O36 \\sim C176 \\sim C188 \\sim N24 \\sim C189 \\sim C175
\\sim O37 \\sim C171 \\sim O32 \\sim C190 \\sim C170 \\sim C172 \\sim C191
\\sim C174 \\sim N22 \\sim O38 \\sim C173 \\sim C192 \\sim N23 \\sim O33 \\sim
C193 \\sim C197 \\sim C199 \\sim C194 \\sim C196 \\sim C198 \\sim C195 \\sim
O31: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C60 \\sim C59 \\sim C58 \\sim C57 \\sim C62 \\sim C61: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C66 \\sim C65 \\sim C64 \\sim C63 \\sim C68 \\sim C67: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C48 \\sim C47 \\sim C46 \\sim C45 \\sim C50 \\sim C49: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C44 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C31 \\sim C30 \\sim C35 \\sim C34 \\sim C33 \\sim C32: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N3 \\sim N4 \\sim N2 \\sim C28 \\sim C29: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N6 \\sim N7 \\sim N5 \\sim C37 \\sim C36: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C95 \\sim C96 \\sim C97 \\sim C92 \\sim C93 \\sim C94: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80 \\sim C81: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N10 \\sim C73 \\sim C74 \\sim C70 \\sim C71 \\sim C72: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N1 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C8: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C20 \\sim C25 \\sim C24 \\sim C23 \\sim C22 \\sim C21: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
I1 \\sim I2 \\sim O13 \\sim O3 \\sim O16 \\sim O1 \\sim O14 \\sim O4 \\sim O11
\\sim O19 \\sim O5 \\sim C38 \\sim O17 \\sim O12 \\sim N9 \\sim N12 \\sim N8
\\sim O10 \\sim C6 \\sim O20 \\sim N11 \\sim O2 \\sim O9 \\sim O18 \\sim C99
\\sim C69 \\sim C98 \\sim C51 \\sim O7 \\sim O15 \\sim O6 \\sim C26 \\sim O8
\\sim C77 \\sim C100 \\sim C75 \\sim C53 \\sim C27 \\sim C52 \\sim C84 \\sim
C89 \\sim C87 \\sim C56 \\sim C18 \\sim C91 \\sim C16 \\sim C90 \\sim C88 \\sim
C86 \\sim C17 \\sim C15 \\sim C54 \\sim C76 \\sim C55 \\sim C19 \\sim C7 \\sim
O21 \\sim C14 \\sim Cl1 \\sim C85 \\sim C60 \\sim C59 \\sim C58 \\sim C57 \\sim
C62 \\sim C61 \\sim C66 \\sim C65 \\sim C64 \\sim C63 \\sim C68 \\sim C67 \\sim
C48 \\sim C47 \\sim C46 \\sim C45 \\sim C50 \\sim C49 \\sim C44 \\sim C39 \\sim
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C31 \\sim C30 \\sim C35 \\sim C34 \\sim
C33 \\sim C32 \\sim N3 \\sim N4 \\sim N2 \\sim C28 \\sim C29 \\sim N6 \\sim N7
\\sim N5 \\sim C37 \\sim C36 \\sim C95 \\sim C96 \\sim C97 \\sim C92 \\sim C93
\\sim C94 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim N10
\\sim C73 \\sim C74 \\sim C70 \\sim C71 \\sim C72 \\sim Na1 \\sim N1 \\sim C5
\\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim C9 \\sim C10 \\sim C11 \\sim C12
\\sim C13 \\sim C8 \\sim C20 \\sim C25 \\sim C24 \\sim C23 \\sim C22 \\sim C21:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C125, C120, C121, C122, C123, C124
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C171, C170, C174, C173, N22, C172
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C131, C132, C133, C134, C135, C130
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C140, C141, C142, C143, C144, C139
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C149, C150, C145, C146, C147, C148
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C108, C109, C110, C111, C112, C113
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C167, C168, C163, C164, C165, C166
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C162, C157, C158, C159, C160, C161
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C194, C193, C192, C197, C196, C195
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N13, C105, C104, C103, C102, C101
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N16, N15, C136, C137, N14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N19, N18, C129, C128, N17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C193, O34, C181, C184, C182, C180, C185, C183, C179, O35, C178, C186, O30,
 C187, C177, O36, C176, C188, N24, C189, C175, O37, C171, O32, C190, C170, C172,
  C191, C174, N22, O38, C200, C173, C192, N23, O33, C197, C199, C194, C196,
 C198, C195, O31, O40, I4, C137, C136, N14, C132, N16, C138, N15, C131, C133,
 C139, C130, N20, C134, C140, C144, C135, C129, O42, O41, C141, C143, N21, N19,
 C128, C142, O39, N18, I3, N17, C145, C169, C150, C146, C166, C149, C147, C167,
 C165, C148, C168, C164, C151, C163, O22, C160, Na2, C152, C159, C161, O24, O23,
  O25, N13, C153, C158, C162, C156, C155, C154, C127, C126, C105, C101, C157,
 C123, C106, C104, C102, C122, C124, O26, C103, C121, C125, C107, C120, C108,
 C119, C109, C113, O29, C110, C112, C118, C111, C117, C114, O28, O27, C116,
 C115, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, C59, C58, C57, C62, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, C65, C64, C63, C68, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48, C47, C46, C45, C50, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C39, C40, C41, C42, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C30, C35, C34, C33, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, N4, N2, C28, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6, N7, N5, C37, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C95, C96, C97, C92, C93, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C82, C83, C78, C79, C80, C81
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, C73, C74, C70, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C5, C4, C3, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C10, C11, C12, C13, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C25, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 I1, I2, O13, O3, O16, O1, O14, O4, O11, O19, O5, C38, O17, O12, N9, N12, N8,
 O10, C6, O20, N11, O2, O9, O18, C99, C69, C98, C51, O7, O15, O6, C26, O8, C77,
 C100, C75, C53, C27, C52, C84, C89, C87, C56, C18, C91, C16, C90, C88, C86,
 C17, C15, C54, C76, C55, C19, C7, O21, C14, Cl1, C85, C60, C59, C58, C57, C62,
 C61, C66, C65, C64, C63, C68, C67, C48, C47, C46, C45, C50, C49, C44, C39, C40,
  C41, C42, C43, C31, C30, C35, C34, C33, C32, N3, N4, N2, C28, C29, N6, N7, N5,
  C37, C36, C95, C96, C97, C92, C93, C94, C82, C83, C78, C79, C80, C81, N10,
 C73, C74, C70, C71, C72, Na1, N1, C5, C4, C3, C2, C1, C9, C10, C11, C12, C13,
 C8, C20, C25, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C138(H13A,H13B), C151(H15A,H15B), C6(H6A,H6B), C106(H10A,
 H10B), C177(H17C,H17D), C99(H99A,H99B), C185(H18C,H18D), C184(H18E,H18F),
 C69(H69A,H69B), C98(H98A,H98B), C187(H18G,H18H), C51(H51A,H51B), C127(H12A,
 H12B), C26(H26A,H26B), C77(H77A,H77B), C156(H15C,H15D), C152(H15E,H15F),
 C190(H19C,H19D), C117(H11A,H11B), C188(H18I,H18J), C155(H15G,H15H), C53(H53A,
 H53B), C27(H27A,H27B), C191(H19E,H19F), C186(H18K,H18L), C52(H52A,H52B),
 C84(H84A,H84B), C176(H17E,H17F), C199(H19G,H19H), C89(H89A,H89B), C153(H15I,
 H15J), C189(H18M,H18N), C87(H87A,H87B), C126(H12C,H12D), C56(H56A,H56B),
 C154(H15K,H15L), C18(H18A,H18B), C115(H11C,H11D), C116(H11E,H11F), C107(H10C,
 H10D), C91(H91A,H91B), C16(H16C,H16D), C90(H90A,H90B), C88(H88A,H88B),
 C86(H86A,H86B), C17(H17A,H17B), C15(H15M,H15N), C198(H19I,H19J), C54(H54A,
 H54B), C169(H16A,H16B), C119(H11G,H11H), C114(H11I,H11J), C76(H76A,H76B),
 C55(H55A,H55B), C19(H19A,H19B), C7(H7A,H7B), C118(H11K,H11L), C14(H14A,H14B),
 C85(H85A,H85B)
6.b Aromatic/amide H refined with riding coordinates:
 N24(H24A), C182(H182), C179(H179), N12(H12E), C183(H183), N11(H11), N23(H23),
 C180(H180), C125(H125), C121(H121), C122(H122), C124(H124), C170(H170),
 C173(H173), C172(H172), C131(H131), C134(H134), C140(H140), C141(H141),
 C143(H143), C144(H144), C149(H149), C150(H150), C146(H146), C147(H147),
 C109(H109), C110(H110), C112(H112), C113(H113), C167(H167), C168(H168),
 C164(H164), C165(H165), C162(H162), C158(H158), C159(H159), C161(H161),
 C194(H194), C193(H193), C197(H197), C196(H196), C104(H104), C103(H103),
 C102(H102), C59(H59), C58(H58), C62(H62), C61(H61), C65(H65), C64(H64),
 C68(H68), C67(H67), C47(H47), C46(H46), C50(H50), C49(H49), C44(H44), C40(H40),
  C41(H41), C43(H43), C31(H31), C34(H34), C96(H96), C97(H97), C93(H93),
 C94(H94), C82(H82), C83(H83), C79(H79), C80(H80), C73(H73), C70(H70), C72(H72),
  C4(H4), C3(H3), C2(H2), C9(H9), C10(H10), C12(H12), C13(H13), C25(H25),
 C24(H24), C22(H22), C21(H21)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              35818
_shelx_fab_checksum              38688
_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 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.639