Self-assembling figure-of-eight and pseudoplectoneme aromatic oligoamide ribbons
Yao, Chenhao; Kauffmann, Brice; Huc, Ivan; Ferrand, Yann; Chemical Communications  (2022) –; doi:10.1039/D2CC01696F

data_7130013
_publ_section_title
;
 Self-assembling figure-of-eight and pseudoplectoneme aromatic oligoamide
 ribbons
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01696F
_journal_year                    2022
_chemical_formula_moiety
'C108 H93 F8 N16 O16, C100 H77 F8 N16 O16, 3(C6 H5 Cl), C6 H5 Cl0.5'
_chemical_formula_sum            'C232 H190 Cl3.5 F16 N32 O32'
_chemical_formula_weight         4366.22
_chemical_name_systematic        qf8
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-04-12 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 99.8128(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   36.4661(5)
_cell_length_b                   42.5825(5)
_cell_length_c                   20.4587(3)
_cell_measurement_reflns_used    18040
_cell_measurement_temperature    130
_cell_measurement_theta_max      32.7250
_cell_measurement_theta_min      2.0630
_cell_volume                     31303.9(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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     -9.00  41.00   1.00    5.00    --    5.00  18.00   0.00   50
  2  \w    -81.00 -26.00   1.00    5.00    --    5.00  18.00   0.00   55
  3  \w     61.00  86.00   1.00    5.00    --    5.00  18.00   0.00   25
  4  \w   -136.00 -44.00   1.00   60.00    --  -51.60  53.00  43.48   92
  5  \w    -67.00 -41.00   1.00   60.00    --  -51.60  55.00 114.35   26
  6  \w   -141.00 -53.00   1.00   60.00    --  -51.60  54.00-114.44   88
  7  \w    -59.00 -17.00   1.00   60.00    --  -51.60  46.00  30.00   42
  8  \w   -124.00 -96.00   1.00   60.00    --  -51.60  46.00  30.00   28
  9  \w   -123.00 -97.00   1.00   60.00    --  -51.60  30.00 123.81   26
 10  \w   -119.00 -93.00   1.00   60.00    --  -51.60  55.00 114.35   26
 11  \w   -133.00 -11.00   1.00   60.00    --  -51.60  49.00 -18.33  122
 12  \w   -141.00 -38.00   1.00   60.00    --  -51.60   9.00 150.00  103
 13  \w    -86.00 -45.00   1.00   60.00    --  -51.60  55.00 175.41   41
 14  \w    -19.00   7.00   1.00   60.00    --  -51.60  55.00 175.41   26
 15  \w    -32.00   6.00   1.00   60.00    --  -51.60  52.00 102.13   38
 16  \w    -15.00  38.00   1.00   60.00    --  -51.60  54.00-114.44   53
 17  \w    -77.00 -51.00   1.00   60.00    --  -51.60  55.00 120.11   26
 18  \w    -30.00  -4.00   1.00   60.00    --  -51.60  55.00 120.11   26
 19  \w    -23.00   3.00   1.00   60.00    --  -51.60  31.00 136.96   26
 20  \w   -121.00 -95.00   1.00   60.00    --  -51.60  18.00 -30.00   26
 21  \w   -114.00 -88.00   1.00   60.00    --  -51.60  55.00  19.24   26
 22  \w   -107.00 -73.00   1.00   60.00    --  -51.60  31.00 136.96   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0144952000
_diffrn_orient_matrix_UB_12      0.0126904000
_diffrn_orient_matrix_UB_13      0.0613433000
_diffrn_orient_matrix_UB_21      0.0105892000
_diffrn_orient_matrix_UB_22      0.0335948000
_diffrn_orient_matrix_UB_23      -0.0175937000
_diffrn_orient_matrix_UB_31      -0.0389498000
_diffrn_orient_matrix_UB_32      0.0044425000
_diffrn_orient_matrix_UB_33      -0.0419753000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1958
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            126576
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        44.294
_diffrn_reflns_theta_max         44.294
_diffrn_reflns_theta_min         2.075
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.728
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    0.926
_exptl_crystal_description       needle
_exptl_crystal_F_000             9062
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2828
_refine_ls_number_reflns         23865
_refine_ls_number_restraints     22850
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.1444
_refine_ls_shift/su_max          1.101
_refine_ls_shift/su_mean         0.004
_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          0.3926
_refine_ls_wR_factor_ref         0.4387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10653
_reflns_number_total             23865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01696f2.cif
_cod_data_source_block           qf8_a_sq_sq_sq_sq
_cod_original_cell_volume        31303.9(8)
_cod_original_formula_sum        'C232 H190 Cl3.50 F16 N32 O32'
_cod_database_code               7130013
_shelx_shelxl_version_number     2018/3
_cell_oxdiff_angle_alpha         90.028(2)
_cell_oxdiff_angle_beta          99.833(2)
_cell_oxdiff_angle_gamma         89.9498(18)
_cell_oxdiff_length_a            36.4566(9)
_cell_oxdiff_length_b            42.5742(9)
_cell_oxdiff_length_c            20.4693(6)
_cell_oxdiff_measurement_reflns_used 18039
_cell_oxdiff_volume              31304(1)
_reflns_odcompleteness_completeness 96.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     44.45
_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
2. Restrained distances
 C1_1-C_1 = C5_1-C6_1
 1.37 with sigma of 0.02
 C1_1-C8A_1 = C_1-C3_1 = N4_1-C4A_1 = C4A_1-C8A_1 = C4A_1-C5_1 = C6_1-C7_1 =
 C8_1-C8A_1
 1.42 with sigma of 0.02
 C3_1-N4_1 = C7_1-C8_1
 1.38 with sigma of 0.02
 C1_2-C_2 = C5_2-C6_2
 1.37 with sigma of 0.02
 C1_2-C8A_2 = C_2-C3_2 = N4_2-C4A_2 = C4A_2-C8A_2 = C4A_2-C5_2 = C6_2-C7_2 =
 C8_2-C8A_2
 1.42 with sigma of 0.02
 C3_2-N4_2 = C7_2-C8_2
 1.38 with sigma of 0.02
 C1_3-C_3 = C5_3-C6_3
 1.37 with sigma of 0.02
 C1_3-C8A_3 = C_3-C3_3 = N4_3-C4A_3 = C4A_3-C8A_3 = C4A_3-C5_3 = C6_3-C7_3 =
 C8_3-C8A_3
 1.42 with sigma of 0.02
 C3_3-N4_3 = C7_3-C8_3
 1.38 with sigma of 0.02
 C1_4-C_4 = C5_4-C6_4
 1.37 with sigma of 0.02
 C1_4-C8A_4 = C_4-C3_4 = N4_4-C4A_4 = C4A_4-C8A_4 = C4A_4-C5_4 = C6_4-C7_4 =
 C8_4-C8A_4
 1.42 with sigma of 0.02
 C3_4-N4_4 = C7_4-C8_4
 1.38 with sigma of 0.02
 C1_5-C_5 = C5_5-C6_5
 1.37 with sigma of 0.02
 C1_5-C8A_5 = C_5-C3_5 = N4_5-C4A_5 = C4A_5-C8A_5 = C4A_5-C5_5 = C6_5-C7_5 =
 C8_5-C8A_5
 1.42 with sigma of 0.02
 C3_5-N4_5 = C7_5-C8_5
 1.38 with sigma of 0.02
 C1_6-C_6 = C5_6-C6_6
 1.37 with sigma of 0.02
 C1_6-C8A_6 = C_6-C3_6 = N4_6-C4A_6 = C4A_6-C8A_6 = C4A_6-C5_6 = C6_6-C7_6 =
 C8_6-C8A_6
 1.42 with sigma of 0.02
 C3_6-N4_6 = C7_6-C8_6
 1.38 with sigma of 0.02
 C1_7-C_7 = C5_7-C6_7
 1.37 with sigma of 0.02
 C1_7-C8A_7 = C_7-C3_7 = N4_7-C4A_7 = C4A_7-C8A_7 = C4A_7-C5_7 = C6_7-C7_7 =
 C8_7-C8A_7
 1.42 with sigma of 0.02
 C3_7-N4_7 = C7_7-C8_7
 1.38 with sigma of 0.02
 C1_8-C_8 = C5_8-C6_8
 1.37 with sigma of 0.02
 C1_8-C8A_8 = C_8-C3_8 = N4_8-C4A_8 = C4A_8-C8A_8 = C4A_8-C5_8 = C6_8-C7_8 =
 C8_8-C8A_8
 1.42 with sigma of 0.02
 C3_8-N4_8 = C7_8-C8_8
 1.38 with sigma of 0.02
 C1_9-C_9 = C5_9-C6_9
 1.37 with sigma of 0.02
 C1_9-C8A_9 = C_9-C3_9 = N4_9-C4A_9 = C4A_9-C8A_9 = C4A_9-C5_9 = C6_9-C7_9 =
 C8_9-C8A_9
 1.42 with sigma of 0.02
 C3_9-N4_9 = C7_9-C8_9
 1.38 with sigma of 0.02
 C1_10-C_10 = C5_10-C6_10
 1.37 with sigma of 0.02
 C1_10-C8A_10 = C_10-C3_10 = N4_10-C4A_10 = C4A_10-C8A_10 = C4A_10-C5_10 =
 C6_10-C7_10 = C8_10-C8A_10
 1.42 with sigma of 0.02
 C3_10-N4_10 = C7_10-C8_10
 1.38 with sigma of 0.02
 C1_11-C_11 = C5_11-C6_11
 1.37 with sigma of 0.02
 C1_11-C8A_11 = C_11-C3_11 = N4_11-C4A_11 = C4A_11-C8A_11 = C4A_11-C5_11 =
 C6_11-C7_11 = C8_11-C8A_11
 1.42 with sigma of 0.02
 C3_11-N4_11 = C7_11-C8_11
 1.38 with sigma of 0.02
 C1_12-C_12 = C5_12-C6_12
 1.37 with sigma of 0.02
 C1_12-C8A_12 = C_12-C3_12 = N4_12-C4A_12 = C4A_12-C8A_12 = C4A_12-C5_12 =
 C6_12-C7_12 = C8_12-C8A_12
 1.42 with sigma of 0.02
 C3_12-N4_12 = C7_12-C8_12
 1.38 with sigma of 0.02
 C1_13-C_13 = C5_13-C6_13
 1.37 with sigma of 0.02
 C1_13-C8A_13 = C_13-C3_13 = N4_13-C4A_13 = C4A_13-C8A_13 = C4A_13-C5_13 =
 C6_13-C7_13 = C8_13-C8A_13
 1.42 with sigma of 0.02
 C3_13-N4_13 = C7_13-C8_13
 1.38 with sigma of 0.02
 C1_14-C_14 = C5_14-C6_14
 1.37 with sigma of 0.02
 C1_14-C8A_14 = C_14-C3_14 = N4_14-C4A_14 = C4A_14-C8A_14 = C4A_14-C5_14 =
 C6_14-C7_14 = C8_14-C8A_14
 1.42 with sigma of 0.02
 C3_14-N4_14 = C7_14-C8_14
 1.38 with sigma of 0.02
 C1_15-C_15 = C5_15-C6_15
 1.37 with sigma of 0.02
 C3_15-N4_15 = C7_15-C8_15
 1.38 with sigma of 0.02
 C1_15-C8A_15 = C_15-C3_15 = N4_15-C4A_15 = C4A_15-C8A_15 = C4A_15-C5_15 =
 C6_15-C7_15 = C8_15-C8A_15
 1.42 with sigma of 0.02
 C1_18-C2_18 = C4_18-C5_18 = C5_18-C6_18
 1.37 with sigma of 0.02
 C1_16-C_16 = C5_16-C6_16
 1.37 with sigma of 0.02
 C1_17-C6_17
 1.38 with sigma of 0.02
 C3_16-N4_16 = C7_16-C8_16
 1.38 with sigma of 0.02
 C2_18-C3_18 = C3_18-C4_18
 1.36 with sigma of 0.02
 C1_16-C8A_16 = C_16-C3_16 = N4_16-C4A_16 = C4A_16-C8A_16 = C4A_16-C5_16 =
 C6_16-C7_16 = C8_16-C8A_16
 1.42 with sigma of 0.02
 C1_17-C2_17 = C4_17-C5_17 = C5_17-C6_17
 1.37 with sigma of 0.02
 C2_17-C3_17 = C3_17-C4_17
 1.36 with sigma of 0.02
 C1_18-C6_18
 1.38 with sigma of 0.02
 C1_19-C6_19
 1.38 with sigma of 0.02
 C2_19-C3_19 = C3_19-C4_19
 1.36 with sigma of 0.02
 C1_19-C2_19 = C4_19-C5_19 = C5_19-C6_19
 1.37 with sigma of 0.02
 C1_20-C2_20 = C4_20-C5_20 = C5_20-C6_20
 1.37 with sigma of 0.02
 C2_20-C3_20 = C3_20-C4_20
 1.36 with sigma of 0.02
 C1_20-C6_20
 1.38 with sigma of 0.02
 N03S-C37
 1.45 with sigma of 0.02
 O04U-C37
 1.25 with sigma of 0.02
 F5-C5_16
 1.5 with sigma of 0.02
 N060-C05W = N060-C6_16
 1.45 with sigma of 0.02
 F5-C6_16
 2.5 with sigma of 0.02
 C3_16-C13 = N053-C13 = N053-C6_15
 1.45 with sigma of 0.02
 C07E-C06T = C07O-C07E
 1.54 with sigma of 0.02
 C07V-C07E
 1.54 with sigma of 0.02
 O067-C05W
 1.25 with sigma of 0.02
 O141-C13
 1.25 with sigma of 0.02
 N053-C13 = N053-C6_15 = C3_16-C13
 1.45 with sigma of 0.02
 C3_14-C05W = N060-C05W = N060-C6_16
 1.45 with sigma of 0.02
 O013-C04T
 1.45 with sigma of 0.02
 C8-C080 = C8-C44 = C8-C070
 1.54 with sigma of 0.02
 C06P-C04T = C06U-C06P = C07B-C06P
 1.54 with sigma of 0.02
 C36-C06G
 1.54 with sigma of 0.02
 C072-C05Z = C24-C072 = C81-C072
 1.54 with sigma of 0.02
 C07A-C06G = C06G-C05L
 1.54 with sigma of 0.02
 C60-C168 = C168-C07G
 1.54 with sigma of 0.02
 C090-C06W = C087-C06W = C06W-C064
 1.54 with sigma of 0.02
 C07A-C06G = C36-C06G = C06G-C05L
 1.54 with sigma of 0.02
 O010-C01K
 1.25 with sigma of 0.02
 C2-C168 = C60-C168 = C168-C07G
 1.54 with sigma of 0.02
 Cl2-C6_20
 1.77 with sigma of 0.02
 Cl2-C5_20
 2.8 with sigma of 0.02
 O05R-C05S
 1.25 with sigma of 0.02
 O32-C1_16
 1.45 with sigma of 0.02
 C1_9-C3_9 = C_9-N4_9 = C5_9-C7_9 = C6_9-C8_9
 2.42 with sigma of 0.04
 C1_5-C3_5 = C_5-N4_5 = C5_5-C7_5 = C6_5-C8_5
 2.42 with sigma of 0.04
 C1_7-C3_7 = C_7-N4_7 = C5_7-C7_7 = C6_7-C8_7
 2.42 with sigma of 0.04
 C1_11-C3_11 = C_11-N4_11 = C5_11-C7_11 = C6_11-C8_11
 2.42 with sigma of 0.04
 C1_13-C3_13 = C_13-N4_13 = C5_13-C7_13 = C6_13-C8_13
 2.42 with sigma of 0.04
 C1_6-C3_6 = C_6-N4_6 = C5_6-C7_6 = C6_6-C8_6
 2.42 with sigma of 0.04
 C1_8-C3_8 = C_8-N4_8 = C5_8-C7_8 = C6_8-C8_8
 2.42 with sigma of 0.04
 C1_10-C3_10 = C_10-N4_10 = C5_10-C7_10 = C6_10-C8_10
 2.42 with sigma of 0.04
 C1_12-C3_12 = C_12-N4_12 = C5_12-C7_12 = C6_12-C8_12
 2.42 with sigma of 0.04
 C1_14-C3_14 = C_14-N4_14 = C5_14-C7_14 = C6_14-C8_14
 2.42 with sigma of 0.04
 C1_5-C8_5 = N4_5-C5_5
 2.48 with sigma of 0.04
 C1_6-C8_6 = N4_6-C5_6
 2.48 with sigma of 0.04
 C1_7-C8_7 = N4_7-C5_7
 2.48 with sigma of 0.04
 C1_8-C8_8 = N4_8-C5_8
 2.48 with sigma of 0.04
 C1_9-C8_9 = N4_9-C5_9
 2.48 with sigma of 0.04
 C1_10-C8_10 = N4_10-C5_10
 2.48 with sigma of 0.04
 C1_11-C8_11 = N4_11-C5_11
 2.48 with sigma of 0.04
 C1_12-C8_12 = N4_12-C5_12
 2.48 with sigma of 0.04
 C1_13-C8_13 = N4_13-C5_13
 2.48 with sigma of 0.04
 C1_14-C8_14 = N4_14-C5_14
 2.48 with sigma of 0.04
 C1_5-C4A_5 = N4_5-C8A_5 = C4A_5-C8_5
 2.45 with sigma of 0.04
 C3_5-C4A_5 = C4A_5-C6_5 = C7_5-C8A_5
 2.43 with sigma of 0.04
 C1_6-C4A_6 = N4_6-C8A_6 = C4A_6-C8_6
 2.45 with sigma of 0.04
 C3_6-C4A_6 = C4A_6-C6_6 = C7_6-C8A_6
 2.43 with sigma of 0.04
 C1_7-C4A_7 = N4_7-C8A_7 = C4A_7-C8_7
 2.45 with sigma of 0.04
 C3_7-C4A_7 = C4A_7-C6_7 = C7_7-C8A_7
 2.43 with sigma of 0.04
 C1_8-C4A_8 = N4_8-C8A_8 = C4A_8-C8_8
 2.45 with sigma of 0.04
 C3_8-C4A_8 = C4A_8-C6_8 = C7_8-C8A_8
 2.43 with sigma of 0.04
 C1_9-C4A_9 = N4_9-C8A_9 = C4A_9-C8_9
 2.45 with sigma of 0.04
 C3_9-C4A_9 = C4A_9-C6_9 = C7_9-C8A_9
 2.43 with sigma of 0.04
 C1_10-C4A_10 = N4_10-C8A_10 = C4A_10-C8_10
 2.45 with sigma of 0.04
 C3_10-C4A_10 = C4A_10-C6_10 = C7_10-C8A_10
 2.43 with sigma of 0.04
 C1_11-C4A_11 = N4_11-C8A_11 = C4A_11-C8_11
 2.45 with sigma of 0.04
 C3_11-C4A_11 = C4A_11-C6_11 = C7_11-C8A_11
 2.43 with sigma of 0.04
 C1_12-C4A_12 = N4_12-C8A_12 = C4A_12-C8_12
 2.45 with sigma of 0.04
 C3_12-C4A_12 = C4A_12-C6_12 = C7_12-C8A_12
 2.43 with sigma of 0.04
 C1_13-C4A_13 = N4_13-C8A_13 = C4A_13-C8_13
 2.45 with sigma of 0.04
 C3_13-C4A_13 = C4A_13-C6_13 = C7_13-C8A_13
 2.43 with sigma of 0.04
 C1_14-C4A_14 = N4_14-C8A_14 = C4A_14-C8_14
 2.45 with sigma of 0.04
 C3_14-C4A_14 = C4A_14-C6_14 = C7_14-C8A_14
 2.43 with sigma of 0.04
 C1_1-C3_1 = C_1-N4_1 = C5_1-C7_1 = C6_1-C8_1
 2.42 with sigma of 0.04
 C1_1-C4A_1 = N4_1-C8A_1 = C4A_1-C8_1
 2.45 with sigma of 0.04
 C1_1-C8_1 = N4_1-C5_1
 2.48 with sigma of 0.04
 C3_1-C4A_1 = C4A_1-C6_1 = C7_1-C8A_1
 2.43 with sigma of 0.04
 C1_2-C3_2 = C_2-N4_2 = C5_2-C7_2 = C6_2-C8_2
 2.42 with sigma of 0.04
 C1_2-C4A_2 = N4_2-C8A_2 = C4A_2-C8_2
 2.45 with sigma of 0.04
 C1_2-C8_2 = N4_2-C5_2
 2.48 with sigma of 0.04
 C3_2-C4A_2 = C4A_2-C6_2 = C7_2-C8A_2
 2.43 with sigma of 0.04
 C1_3-C3_3 = C_3-N4_3 = C5_3-C7_3 = C6_3-C8_3
 2.42 with sigma of 0.04
 C1_3-C4A_3 = N4_3-C8A_3 = C4A_3-C8_3
 2.45 with sigma of 0.04
 C1_3-C8_3 = N4_3-C5_3
 2.48 with sigma of 0.04
 C3_3-C4A_3 = C4A_3-C6_3 = C7_3-C8A_3
 2.43 with sigma of 0.04
 C1_4-C3_4 = C_4-N4_4 = C5_4-C7_4 = C6_4-C8_4
 2.42 with sigma of 0.04
 C1_4-C4A_4 = N4_4-C8A_4 = C4A_4-C8_4
 2.45 with sigma of 0.04
 C1_4-C8_4 = N4_4-C5_4
 2.48 with sigma of 0.04
 C3_4-C4A_4 = C4A_4-C6_4 = C7_4-C8A_4
 2.43 with sigma of 0.04
 C1_15-C8_15 = N4_15-C5_15
 2.48 with sigma of 0.04
 C1_15-C4A_15 = N4_15-C8A_15 = C4A_15-C8_15
 2.45 with sigma of 0.04
 C3_15-C4A_15 = C4A_15-C6_15 = C7_15-C8A_15
 2.43 with sigma of 0.04
 C1_15-C3_15 = C_15-N4_15 = C5_15-C7_15 = C6_15-C8_15
 2.42 with sigma of 0.04
 C1_16-C8_16 = N4_16-C5_16
 2.48 with sigma of 0.04
 C1_16-C4A_16 = N4_16-C8A_16 = C4A_16-C8_16
 2.45 with sigma of 0.04
 C3_16-C4A_16 = C4A_16-C6_16 = C7_16-C8A_16
 2.43 with sigma of 0.04
 C1_17-C3_17 = C3_17-C5_17 = C4_17-C6_17
 2.37 with sigma of 0.04
 C1_17-C5_17
 2.38 with sigma of 0.04
 C1_18-C3_18 = C3_18-C5_18 = C4_18-C6_18
 2.37 with sigma of 0.04
 C2_18-C4_18
 2.36 with sigma of 0.04
 C2_17-C4_17
 2.36 with sigma of 0.04
 C1_18-C5_18
 2.38 with sigma of 0.04
 C1_16-C3_16 = C_16-N4_16 = C5_16-C7_16 = C6_16-C8_16
 2.42 with sigma of 0.04
 C1_19-C3_19 = C3_19-C5_19 = C4_19-C6_19
 2.37 with sigma of 0.04
 C1_19-C5_19
 2.38 with sigma of 0.04
 C2_19-C4_19
 2.36 with sigma of 0.04
 C1_20-C5_20
 2.38 with sigma of 0.04
 C1_20-C3_20 = C3_20-C5_20 = C4_20-C6_20
 2.37 with sigma of 0.04
 C2_20-C4_20
 2.36 with sigma of 0.04
 C5_1-C7_1 \\sim C4A_1-C6_1 \\sim C6_1-C8_1 \\sim N4_1-C5_1 \\sim C7_1-C8A_1
\\sim C3_1-C4A_1 ~
 N4_1-C1_1 \\sim C8_1-C1_1 \\sim C3_1-C8A_1
 C5_2-C7_2 \\sim C4A_2-C6_2 \\sim C6_2-C8_2 \\sim N4_2-C5_2 \\sim C7_2-C8A_2
\\sim C3_2-C4A_2 ~
 N4_2-C1_2 \\sim C8_2-C1_2 \\sim C3_2-C8A_2
 C5_3-C7_3 \\sim C4A_3-C6_3 \\sim C6_3-C8_3 \\sim N4_3-C5_3 \\sim C7_3-C8A_3
\\sim C3_3-C4A_3 ~
 N4_3-C1_3 \\sim C8_3-C1_3 \\sim C3_3-C8A_3
 C5_4-C7_4 \\sim C4A_4-C6_4 \\sim C6_4-C8_4 \\sim N4_4-C5_4 \\sim C7_4-C8A_4
\\sim C3_4-C4A_4 ~
 N4_4-C1_4 \\sim C8_4-C1_4 \\sim C3_4-C8A_4
 C5_5-C7_5 \\sim C4A_5-C6_5 \\sim C6_5-C8_5 \\sim N4_5-C5_5 \\sim C7_5-C8A_5
\\sim C3_5-C4A_5 ~
 N4_5-C1_5 \\sim C8_5-C1_5 \\sim C3_5-C8A_5
 C5_6-C7_6 \\sim C4A_6-C6_6 \\sim C6_6-C8_6 \\sim N4_6-C5_6 \\sim C7_6-C8A_6
\\sim C3_6-C4A_6 ~
 N4_6-C1_6 \\sim C8_6-C1_6 \\sim C3_6-C8A_6
 C5_7-C7_7 \\sim C4A_7-C6_7 \\sim C6_7-C8_7 \\sim N4_7-C5_7 \\sim C7_7-C8A_7
\\sim C3_7-C4A_7 ~
 N4_7-C1_7 \\sim C8_7-C1_7 \\sim C3_7-C8A_7
 C5_8-C7_8 \\sim C4A_8-C6_8 \\sim C6_8-C8_8 \\sim N4_8-C5_8 \\sim C7_8-C8A_8
\\sim C3_8-C4A_8 ~
 N4_8-C1_8 \\sim C8_8-C1_8 \\sim C3_8-C8A_8
 C5_9-C7_9 \\sim C4A_9-C6_9 \\sim C6_9-C8_9 \\sim N4_9-C5_9 \\sim C7_9-C8A_9
\\sim C3_9-C4A_9 ~
 N4_9-C1_9 \\sim C8_9-C1_9 \\sim C3_9-C8A_9
 C5_10-C7_10 \\sim C4A_10-C6_10 \\sim C6_10-C8_10 \\sim N4_10-C5_10 \\sim
C7_10-C8A_10 \\sim C3_10-
 C4A_10 \\sim N4_10-C1_10 \\sim C8_10-C1_10 \\sim C3_10-C8A_10
 C5_11-C7_11 \\sim C4A_11-C6_11 \\sim C6_11-C8_11 \\sim N4_11-C5_11 \\sim
C7_11-C8A_11 \\sim C3_11-
 C4A_11 \\sim N4_11-C1_11 \\sim C8_11-C1_11 \\sim C3_11-C8A_11
 C5_12-C7_12 \\sim C4A_12-C6_12 \\sim C6_12-C8_12 \\sim N4_12-C5_12 \\sim
C7_12-C8A_12 \\sim C3_12-
 C4A_12 \\sim N4_12-C1_12 \\sim C8_12-C1_12 \\sim C3_12-C8A_12
 C5_13-C7_13 \\sim C4A_13-C6_13 \\sim C6_13-C8_13 \\sim N4_13-C5_13 \\sim
C7_13-C8A_13 \\sim C3_13-
 C4A_13 \\sim N4_13-C1_13 \\sim C8_13-C1_13 \\sim C3_13-C8A_13
 C5_14-C7_14 \\sim C4A_14-C6_14 \\sim C6_14-C8_14 \\sim N4_14-C5_14 \\sim
C7_14-C8A_14 \\sim C3_14-
 C4A_14 \\sim N4_14-C1_14 \\sim C8_14-C1_14 \\sim C3_14-C8A_14
 C5_15-C7_15 \\sim C4A_15-C6_15 \\sim C6_15-C8_15 \\sim N4_15-C5_15 \\sim
C7_15-C8A_15 \\sim C3_15-
 C4A_15 \\sim N4_15-C1_15 \\sim C8_15-C1_15 \\sim C3_15-C8A_15
 C5_16-C7_16 \\sim C4A_16-C6_16 \\sim C6_16-C8_16 \\sim N4_16-C5_16 \\sim
C7_16-C8A_16 \\sim C3_16-
 C4A_16 \\sim N4_16-C1_16 \\sim C8_16-C1_16 \\sim C3_16-C8A_16
 with sigma of 0.04
 C1_1-C4A_1 \\sim N4_1-C8A_1 \\sim C5_1-C8A_1 \\sim C4A_1-C8_1
 C1_2-C4A_2 \\sim N4_2-C8A_2 \\sim C5_2-C8A_2 \\sim C4A_2-C8_2
 C1_3-C4A_3 \\sim N4_3-C8A_3 \\sim C5_3-C8A_3 \\sim C4A_3-C8_3
 C1_4-C4A_4 \\sim N4_4-C8A_4 \\sim C5_4-C8A_4 \\sim C4A_4-C8_4
 C1_5-C4A_5 \\sim N4_5-C8A_5 \\sim C5_5-C8A_5 \\sim C4A_5-C8_5
 C1_6-C4A_6 \\sim N4_6-C8A_6 \\sim C5_6-C8A_6 \\sim C4A_6-C8_6
 C1_7-C4A_7 \\sim N4_7-C8A_7 \\sim C5_7-C8A_7 \\sim C4A_7-C8_7
 C1_8-C4A_8 \\sim N4_8-C8A_8 \\sim C5_8-C8A_8 \\sim C4A_8-C8_8
 C1_9-C4A_9 \\sim N4_9-C8A_9 \\sim C5_9-C8A_9 \\sim C4A_9-C8_9
 C1_10-C4A_10 \\sim N4_10-C8A_10 \\sim C5_10-C8A_10 \\sim C4A_10-C8_10
 C1_11-C4A_11 \\sim N4_11-C8A_11 \\sim C5_11-C8A_11 \\sim C4A_11-C8_11
 C1_12-C4A_12 \\sim N4_12-C8A_12 \\sim C5_12-C8A_12 \\sim C4A_12-C8_12
 C1_13-C4A_13 \\sim N4_13-C8A_13 \\sim C5_13-C8A_13 \\sim C4A_13-C8_13
 C1_14-C4A_14 \\sim N4_14-C8A_14 \\sim C5_14-C8A_14 \\sim C4A_14-C8_14
 C1_15-C4A_15 \\sim N4_15-C8A_15 \\sim C5_15-C8A_15 \\sim C4A_15-C8_15
 C1_16-C4A_16 \\sim N4_16-C8A_16 \\sim C5_16-C8A_16 \\sim C4A_16-C8_16
 with sigma of 0.04
 C1_1-C3_1 \\sim C3_1-N4_1 \\sim N4_1-C4A_1 \\sim C1_1-C8A_1 \\sim C4A_1-C5_1
\\sim C5_1-C6_1 ~
 C6_1-C7_1 \\sim C8_1-C8A_1 \\sim C7_1-C8_1 \\sim C4A_1-C8A_1
 C1_2-C3_2 \\sim C3_2-N4_2 \\sim N4_2-C4A_2 \\sim C1_2-C8A_2 \\sim C4A_2-C5_2
\\sim C5_2-C6_2 ~
 C6_2-C7_2 \\sim C8_2-C8A_2 \\sim C7_2-C8_2 \\sim C4A_2-C8A_2
 C1_3-C3_3 \\sim C3_3-N4_3 \\sim N4_3-C4A_3 \\sim C1_3-C8A_3 \\sim C4A_3-C5_3
\\sim C5_3-C6_3 ~
 C6_3-C7_3 \\sim C8_3-C8A_3 \\sim C7_3-C8_3 \\sim C4A_3-C8A_3
 C1_4-C3_4 \\sim C3_4-N4_4 \\sim N4_4-C4A_4 \\sim C1_4-C8A_4 \\sim C4A_4-C5_4
\\sim C5_4-C6_4 ~
 C6_4-C7_4 \\sim C8_4-C8A_4 \\sim C7_4-C8_4 \\sim C4A_4-C8A_4
 C1_5-C3_5 \\sim C3_5-N4_5 \\sim N4_5-C4A_5 \\sim C1_5-C8A_5 \\sim C4A_5-C5_5
\\sim C5_5-C6_5 ~
 C6_5-C7_5 \\sim C8_5-C8A_5 \\sim C7_5-C8_5 \\sim C4A_5-C8A_5
 C1_6-C3_6 \\sim C3_6-N4_6 \\sim N4_6-C4A_6 \\sim C1_6-C8A_6 \\sim C4A_6-C5_6
\\sim C5_6-C6_6 ~
 C6_6-C7_6 \\sim C8_6-C8A_6 \\sim C7_6-C8_6 \\sim C4A_6-C8A_6
 C1_7-C3_7 \\sim C3_7-N4_7 \\sim N4_7-C4A_7 \\sim C1_7-C8A_7 \\sim C4A_7-C5_7
\\sim C5_7-C6_7 ~
 C6_7-C7_7 \\sim C8_7-C8A_7 \\sim C7_7-C8_7 \\sim C4A_7-C8A_7
 C1_8-C3_8 \\sim C3_8-N4_8 \\sim N4_8-C4A_8 \\sim C1_8-C8A_8 \\sim C4A_8-C5_8
\\sim C5_8-C6_8 ~
 C6_8-C7_8 \\sim C8_8-C8A_8 \\sim C7_8-C8_8 \\sim C4A_8-C8A_8
 C1_9-C3_9 \\sim C3_9-N4_9 \\sim N4_9-C4A_9 \\sim C1_9-C8A_9 \\sim C4A_9-C5_9
\\sim C5_9-C6_9 ~
 C6_9-C7_9 \\sim C8_9-C8A_9 \\sim C7_9-C8_9 \\sim C4A_9-C8A_9
 C1_10-C3_10 \\sim C3_10-N4_10 \\sim N4_10-C4A_10 \\sim C1_10-C8A_10 \\sim
C4A_10-C5_10 ~
 C5_10-C6_10 \\sim C6_10-C7_10 \\sim C8_10-C8A_10 \\sim C7_10-C8_10 \\sim
C4A_10-C8A_10
 C1_11-C3_11 \\sim C3_11-N4_11 \\sim N4_11-C4A_11 \\sim C1_11-C8A_11 \\sim
C4A_11-C5_11 ~
 C5_11-C6_11 \\sim C6_11-C7_11 \\sim C8_11-C8A_11 \\sim C7_11-C8_11 \\sim
C4A_11-C8A_11
 C1_12-C3_12 \\sim C3_12-N4_12 \\sim N4_12-C4A_12 \\sim C1_12-C8A_12 \\sim
C4A_12-C5_12 ~
 C5_12-C6_12 \\sim C6_12-C7_12 \\sim C8_12-C8A_12 \\sim C7_12-C8_12 \\sim
C4A_12-C8A_12
 C1_13-C3_13 \\sim C3_13-N4_13 \\sim N4_13-C4A_13 \\sim C1_13-C8A_13 \\sim
C4A_13-C5_13 ~
 C5_13-C6_13 \\sim C6_13-C7_13 \\sim C8_13-C8A_13 \\sim C7_13-C8_13 \\sim
C4A_13-C8A_13
 C1_14-C3_14 \\sim C3_14-N4_14 \\sim N4_14-C4A_14 \\sim C1_14-C8A_14 \\sim
C4A_14-C5_14 ~
 C5_14-C6_14 \\sim C6_14-C7_14 \\sim C8_14-C8A_14 \\sim C7_14-C8_14 \\sim
C4A_14-C8A_14
 C1_15-C3_15 \\sim C3_15-N4_15 \\sim N4_15-C4A_15 \\sim C1_15-C8A_15 \\sim
C4A_15-C5_15 ~
 C5_15-C6_15 \\sim C6_15-C7_15 \\sim C8_15-C8A_15 \\sim C7_15-C8_15 \\sim
C4A_15-C8A_15
 C1_16-C3_16 \\sim C3_16-N4_16 \\sim N4_16-C4A_16 \\sim C1_16-C8A_16 \\sim
C4A_16-C5_16 ~
 C5_16-C6_16 \\sim C6_16-C7_16 \\sim C8_16-C8A_16 \\sim C7_16-C8_16 \\sim
C4A_16-C8A_16
 with sigma of 0.02
 C1_17-C2_17 \\sim C2_17-C3_17 \\sim C3_17-C4_17 \\sim C4_17-C5_17 \\sim
C5_17-C6_17 \\sim C6_17-
 C1_17
 C1_18-C2_18 \\sim C2_18-C3_18 \\sim C3_18-C4_18 \\sim C4_18-C5_18 \\sim
C5_18-C6_18 \\sim C6_18-
 C1_18
 C1_19-C2_19 \\sim C2_19-C3_19 \\sim C3_19-C4_19 \\sim C4_19-C5_19 \\sim
C5_19-C6_19 \\sim C6_19-
 C1_19
 C1_20-C2_20 \\sim C2_20-C3_20 \\sim C3_20-C4_20 \\sim C4_20-C5_20 \\sim
C5_20-C6_20 \\sim C6_20-
 C1_20
 with sigma of 0.02
 C1_17-C5_17 \\sim C1_17-C3_17 \\sim C5_17-C3_17 \\sim C4_17-C2_17 \\sim
C4_17-C6_17 \\sim C6_17-
 C2_17
 C1_18-C5_18 \\sim C1_18-C3_18 \\sim C5_18-C3_18 \\sim C4_18-C2_18 \\sim
C4_18-C6_18 \\sim C6_18-
 C2_18
 C1_19-C5_19 \\sim C1_19-C3_19 \\sim C5_19-C3_19 \\sim C4_19-C2_19 \\sim
C4_19-C6_19 \\sim C6_19-
 C2_19
 C1_20-C5_20 \\sim C1_20-C3_20 \\sim C5_20-C3_20 \\sim C4_20-C2_20 \\sim
C4_20-C6_20 \\sim C6_20-
 C2_20
 with sigma of 0.04
3. Restrained planarity
 C1_1, C3_1, N4_1, C4A_1, C5_1, C6_1, C7_1, C8_1, C8A_1
 C1_2, C3_2, N4_2, C4A_2, C5_2, C6_2, C7_2, C8_2, C8A_2
 C1_3, C3_3, N4_3, C4A_3, C5_3, C6_3, C7_3, C8_3, C8A_3
 C1_4, C3_4, N4_4, C4A_4, C5_4, C6_4, C7_4, C8_4, C8A_4
 C1_5, C3_5, N4_5, C4A_5, C5_5, C6_5, C7_5, C8_5, C8A_5
 C1_6, C3_6, N4_6, C4A_6, C5_6, C6_6, C7_6, C8_6, C8A_6
 C1_7, C3_7, N4_7, C4A_7, C5_7, C6_7, C7_7, C8_7, C8A_7
 C1_8, C3_8, N4_8, C4A_8, C5_8, C6_8, C7_8, C8_8, C8A_8
 C1_9, C3_9, N4_9, C4A_9, C5_9, C6_9, C7_9, C8_9, C8A_9
 C1_10, C3_10, N4_10, C4A_10, C5_10, C6_10, C7_10, C8_10, C8A_10
 C1_11, C3_11, N4_11, C4A_11, C5_11, C6_11, C7_11, C8_11, C8A_11
 C1_12, C3_12, N4_12, C4A_12, C5_12, C6_12, C7_12, C8_12, C8A_12
 C1_13, C3_13, N4_13, C4A_13, C5_13, C6_13, C7_13, C8_13, C8A_13
 C1_14, C3_14, N4_14, C4A_14, C5_14, C6_14, C7_14, C8_14, C8A_14
 C1_15, C3_15, N4_15, C4A_15, C5_15, C6_15, C7_15, C8_15, C8A_15
 C1_16, C3_16, N4_16, C4A_16, C5_16, C6_16, C7_16, C8_16, C8A_16
 with sigma of 0.1
 C1_17, C2_17, C3_17, C4_17, C5_17, C6_17
 C1_18, C2_18, C3_18, C4_18, C5_18, C6_18
 C1_19, C2_19, C3_19, C4_19, C5_19, C6_19
 C1_20, C2_20, C3_20, C4_20, C5_20, C6_20
 with sigma of 0.1
 C3_14, C05W, O067, N060
 with sigma of 0.1
 O32, C1_16, C8A_16, C_16
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(Cl07) = Uanis(C2_19) = Uanis(C1_19) = Uanis(C6_19) = Uanis(C5_19) =
Uanis(C4_19) = Uanis(C3_19)
5. Rigid body (RIGU) restrains
 C1_1, C_1, C3_1, N4_1, C4A_1, C5_1, C6_1, C7_1, C8_1, C8A_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_9, C_9, C3_9, N4_9, C4A_9, C5_9, C6_9, C7_9, C8_9, C8A_9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_5, C_5, C3_5, N4_5, C4A_5, C5_5, C6_5, C7_5, C8_5, C8A_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_3, C_3, C3_3, N4_3, C4A_3, C5_3, C6_3, C7_3, C8_3, C8A_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_7, C_7, C3_7, N4_7, C4A_7, C5_7, C6_7, C7_7, C8_7, C8A_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_11, C_11, C3_11, N4_11, C4A_11, C5_11, C6_11, C7_11, C8_11, C8A_11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_13, C_13, C3_13, N4_13, C4A_13, C5_13, C6_13, C7_13, C8_13, C8A_13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_2, C_2, C3_2, N4_2, C4A_2, C5_2, C6_2, C7_2, C8_2, C8A_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_4, C_4, C3_4, N4_4, C4A_4, C5_4, C6_4, C7_4, C8_4, C8A_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_6, C_6, C3_6, N4_6, C4A_6, C5_6, C6_6, C7_6, C8_6, C8A_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_8, C_8, C3_8, N4_8, C4A_8, C5_8, C6_8, C7_8, C8_8, C8A_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_10, C_10, C3_10, N4_10, C4A_10, C5_10, C6_10, C7_10, C8_10, C8A_10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_12, C_12, C3_12, N4_12, C4A_12, C5_12, C6_12, C7_12, C8_12, C8A_12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_14, C_14, C3_14, N4_14, C4A_14, C5_14, C6_14, C7_14, C8_14, C8A_14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_15, C_15, C3_15, N4_15, C4A_15, C5_15, C6_15, C7_15, C8_15, C8A_15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_18, C2_18, C3_18, C4_18, C5_18, C6_18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_17, C2_17, C3_17, C4_17, C5_17, C6_17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_16, C_16, C3_16, N4_16, C4A_16, C5_16, C6_16, C7_16, C8_16, C8A_16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_19, C2_19, C3_19, C4_19, C5_19, C6_19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_20, C2_20, C3_20, C4_20, C5_20, C6_20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C60, C168, C07G, O65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2_19, C1_19, C3_19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C05W, O067, C3_14, N060
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2_19, Cl07, C3_19, C1_19, C6_19, C5_19, C4_19
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
6. Others
 Fixed Sof: Cl2(0.5)
7.a Ternary CH refined with riding coordinates:
 C04M(H04M), C05U(H05U), C06B(H06N), C06G(H06O), C06P(H06P), C06W(H06W),
 C072(H072), C076(H076), C07E(H07F), C92(H92), C8(H8), C168(H168)
7.b Secondary CH2 refined with riding coordinates:
 C03X(H03A,H03B), C046(H04A,H04B), C04I(H04C,H04D), C04T(H04E,H04F), C059(H05A,
 H05B), C05L(H05C,H05D), C05Z(H05E,H05F), C064(H06L,H06M), C06T(H06G,H06H),
 C070(H07A,H07B), C07G(H07G,H07H), C58(H58A,H58B)
7.c Aromatic/amide H refined with riding coordinates:
 N00H(H00H), N00J(H00J), N00N(H00N), N00O(H00O), N00W(H00W), N00Z(H00Z),
 N01O(H01O), N01S(H01S), N026(H026), N03P(H03P), N03S(H03S), N053(H053),
 N060(H060), N6(H6), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7),
 C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H),
  C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7),
 C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H),
  C7(H7), C8(H8), C(H), C7(H7), C8(H8), C(H), C7(H7), C8(H8), C1(H1), C2(H2),
 C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C1(H1), C3(H3),
  C4(H4), C5(H5), C6(H6), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5)
7.d Idealised Me refined as rotating group:
 C06J(H06A,H06B,H06C), C06S(H06D,H06E,H06F), C06U(H06I,H06J,H06K), C079(H07U,
 H07V,H07W), C07A(H07X,H07Y,H), C07B(H07C,H07D,H07E), C07K(H07I,H07J,H07K),
 C07N(H07Z,HA,HB), C07O(H07L,H07M,H07N), C07P(H07O,H07P,H07Q), C07V(H07R,H07S,
 H07T), C080(H08A,H08B,H08C), C087(H08J,H08K,H08L), C08F(H08D,H08E,H08F),
 C08I(H08G,H08H,H08I), C08R(H08M,H08N,H08O), C090(H09A,H09B,H09C), C24(H24A,
 H24B,H24C), C36(H36A,H36B,H36C), C81(H81A,H81B,H81C), C44(H44A,H44B,H44C),
 C51(H51A,H51B,H51C), C60(H60A,H60B,H60C), C2(H2A,H2B,H2C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              93756
_shelx_hkl_checksum              975
_shelx_fab_checksum              25517
_olex2_submission_original_sample_id qf8
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.728
_oxdiff_exptl_absorpt_empirical_full_min 0.595