Polymorphism and flexibility of six-porphyrin nanorings in the solid state.
Stawski, Wojciech; Anderson, Harry L.; Chemical science 15 (2024) 16938–16946; doi:10.1039/d4sc05255b

data_1572635
_publ_section_title
;
 Polymorphism and flexibility of six-porphyrin nanorings in the solid
 state.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              16938
_journal_page_last               16946
_journal_paper_doi               10.1039/d4sc05255b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C192 H174 N15 Zn3), C6 H4 Cl2'
_chemical_formula_sum            'C390 H352 Cl2 N30 Zn6'
_chemical_formula_weight         5922.11
_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
_audit_creation_date             2024-05-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-31 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                81.8780(10)
_cell_angle_beta                 80.2100(10)
_cell_angle_gamma                74.8970(10)
_cell_formula_units_Z            2
_cell_length_a                   20.6135(2)
_cell_length_b                   38.7108(3)
_cell_length_c                   39.1085(4)
_cell_measurement_reflns_used    151461
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      54.1250
_cell_measurement_theta_min      1.5490
_cell_volume                     29535.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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      7.00  70.00   0.50   12.00    --   52.77-104.00 -79.00  126
  2  \w     27.00  52.00   0.50   12.00    --   63.40-104.00 -79.00   50
  3  \w      7.00  32.00   0.50   12.00    --   22.00  94.00  48.94   50
  4  \w     13.00  39.00   0.50   12.00    --   22.00  88.00 -68.46   52
  5  \w     16.00  43.00   0.50   12.00    --   26.00  87.00 119.74   54
  6  \w     14.00  42.00   0.50   12.00    --   26.00  90.00-177.21   56
  7  \w     16.00  42.00   0.50   12.00    --   26.00  89.00-142.78   52
  8  \w     22.00  49.00   0.50   12.00    --   52.77 -94.00 150.00   54
  9  \w     22.00  68.00   0.50   12.00    --   52.77 -94.00   0.00   92
 10  \w      0.00  25.00   0.50   12.00    --   52.77 -30.00 -90.00   50
 11  \w      2.00  28.00   0.50   12.00    --   52.77 -30.00-120.00   52
 12  \w     10.00  65.00   0.50   12.00    --   52.77 -94.00 -30.00  110
 13  \w     53.00  93.00   0.50   12.00    --   52.77  77.00-150.00   80
 14  \w      1.00  27.00   0.50   12.00    --   52.77 -15.00-180.00   52
 15  \w     15.00  96.00   0.50   12.00    --   52.77   0.00  90.00  162
 16  \w      1.00  26.00   0.50   12.00    --   52.77 -15.00  90.00   50
 17  \w      2.00  38.00   0.50   12.00    --   52.77 -45.00 150.00   72
 18  \w     66.00  91.00   0.50   12.00    --   52.77  77.00 -30.00   50
 19  \w     64.00 100.00   0.50   12.00    --   52.77  45.00 120.00   72
 20  \w      1.00  26.00   0.50   12.00    --   52.77 -15.00 150.00   50
 21  \w     19.00  87.00   0.50   12.00    --   52.77-125.00  90.00  136
 22  \w     11.00  37.00   0.50   12.00    --   52.77 -30.00  30.00   52
 23  \w      1.00  26.00   0.50   12.00    --   52.77 -15.00-120.00   50
 24  \w      4.00  48.00   0.50   12.00    --   52.77 -45.00  90.00   88
 25  \w      1.00  26.00   0.50   12.00    --   52.77 -30.00-150.00   50
 26  \w     61.00 117.00   0.50   12.00    --   63.40  30.00  90.00  112
 27  \w     39.00  76.00   0.50   12.00    --   63.40 -94.00-180.00   74
 28  \w     70.00 109.00   0.50   12.00    --   63.40  61.00 -90.00   78
 29  \w     20.00  45.00   0.50   12.00    --   63.40-125.00 -60.00   50
 30  \w     20.00  97.00   0.50   12.00    --   63.40-125.00 -90.00  154
 31  \w     66.00 111.00   0.50   12.00    --   63.40  61.00-180.00   90
 32  \w     63.00  97.00   0.50   12.00    --   63.40-125.00 150.00   68
 33  \w     68.00  96.00   0.50   12.00    --   63.40-125.00  30.00   56
 34  \w     27.00  58.00   0.50   12.00    --   63.40-125.00 150.00   62
 35  \w     56.00  97.00   0.50   12.00    --   63.40-125.00  60.00   82
 36  \w     69.00 108.00   0.50   12.00    --   63.40  61.00 -60.00   78
 37  \w     71.00  97.00   0.50   12.00    --   63.40-125.00   0.00   52
 38  \w     20.00  55.00   0.50   12.00    --   63.40-125.00   0.00   70
 39  \w     23.00  49.00   0.50   12.00    --   63.40-125.00  60.00   52
 40  \w     15.00  53.00   0.50   12.00    --   63.40 -45.00  60.00   76
 41  \w     35.00  97.00   0.50   12.00    --   63.40-125.00  90.00  124
 42  \w     12.00  37.00   0.50   12.00    --   63.40 -30.00  60.00   50
 43  \w     49.00  75.00   0.50   12.00    --   63.40 -94.00  90.00   52
 44  \w     89.00 114.00   0.50   12.00    --   63.40  45.00-150.00   50
 45  \w     20.00  46.00   0.50   12.00    --   63.40-125.00 -30.00   52
 46  \w     59.00  97.00   0.50   12.00    --   63.40-125.00 -30.00   76
 47  \w     13.00  53.00   0.50   12.00    --   63.40 -45.00 -30.00   80
 48  \w     24.00  96.00   0.50   12.00    --   63.40-125.00-180.00  144
 49  \w     10.00  35.00   0.50   12.00    --   63.40 -30.00 -60.00   50
 50  \w     29.00  54.00   0.50   12.00    --   63.40 -61.00   0.00   50
 51  \w     71.00  96.00   0.50   12.00    --   63.40-125.00-150.00   50
 52  \w     10.00  35.00   0.50   12.00    --   63.40 -30.00-120.00   50
 53  \w     10.00  35.00   0.50   12.00    --   63.40 -30.00-180.00   50
 54  \w     67.00  97.00   0.50   12.00    --   63.40-125.00 -60.00   60
 55  \w     59.00 102.00   0.50   12.00    --   63.40  30.00-180.00   86
 56  \w     16.00  41.00   0.50   12.00    --   52.77-104.00 -79.00   50
 57  \w     -4.00  23.00   0.50   12.00    --   -6.75  61.00   0.00   54
 58  \w     -1.00  38.00   0.50   12.00    --   -6.75  61.00-120.00   78
 59  \w     -7.00  19.00   0.50   12.00    --   10.00  99.00 -23.02   52
 60  \w     -9.00  16.00   0.50   12.00    --   10.00 101.00 132.73   50
 61  \w      2.00  27.00   0.50   12.00    --   18.00  97.00  16.90   50
 62  \w     23.00  48.00   0.50   12.00    --   26.00  77.00  90.79   50
 63  \w     28.00  53.00   0.50   12.00    --   30.00  74.00   5.34   50
 64  \w     27.00  52.00   0.50   12.00    --   30.00  76.00 -30.21   50
 65  \w     31.00  56.00   0.50   12.00    --   34.00  77.00-142.26   50
 66  \w     33.00  58.00   0.50   12.00    --   34.00  73.00-117.41   50
 67  \w     31.00  56.00   0.50   12.00    --   34.00  76.00  36.95   50
 68  \w     34.00  59.00   0.50   12.00    --   34.00  71.00 102.89   50
 69  \w     35.00  60.00   0.50   12.00    --   38.00  77.00 -85.80   50
 70  \w     35.00  60.00   0.50   12.00    --   38.00  77.00 125.84   50
 71  \w     36.00  61.00   0.50   12.00    --   38.00  74.00  60.89   50
 72  \w     36.00  61.00   0.50   12.00    --   38.00  75.00 109.98   50
 73  \w     39.00  64.00   0.50   12.00    --   42.00  76.00-101.45   50
 74  \w     42.00  72.00   0.50   12.00    --   42.00  72.00 -10.33   60
 75  \w     39.00  64.00   0.50   12.00    --   42.00  76.00 135.51   50
 76  \w     39.00  64.00   0.50   12.00    --   42.00  77.00-176.25   50
 77  \w     39.00  64.00   0.50   12.00    --   42.00  77.00 -37.56   50
 78  \w     39.00  64.00   0.50   12.00    --   42.00  77.00 151.43   50
 79  \w     40.00  65.00   0.50   12.00    --   42.00  75.00-153.84   50
 80  \w     39.00  64.00   0.50   12.00    --   42.00  76.00   4.05   50
 81  \w     47.00  72.00   0.50   12.00    --   46.00  70.00-128.99   50
 82  \w     44.00  69.00   0.50   12.00    --   46.00  75.00  30.89   50
 83  \w     44.00  69.00   0.50   12.00    --   46.00  74.00 161.25   50
 84  \w     49.00  88.00   0.50   12.00    --   50.00  74.00 -69.42   78
 85  \w     49.00  89.00   0.50   12.00    --   52.77  77.00   0.00   80
 86  \w      0.00  25.00   0.50   12.00    --   52.77 -30.00 -30.00   50
 87  \w     36.00  84.00   0.50   12.00    --   52.77-125.00-120.00   96
 88  \w     49.00  92.00   0.50   12.00    --   52.77  77.00  60.00   86
 89  \w      1.00  27.00   0.50   12.00    --   52.77 -15.00   0.00   52
 90  \w      1.00  28.00   0.50   12.00    --   52.77 -30.00  60.00   54
 91  \w     49.00  85.00   0.50   12.00    --   52.77  77.00 -90.00   72
 92  \w     49.00  86.00   0.50   12.00    --   52.77-125.00 150.00   74
 93  \w     16.00 105.00   0.50   12.00    --   52.77  15.00-120.00  178
 94  \w      1.00  26.00   0.50   12.00    --   52.77 -15.00 -60.00   50
 95  \w     49.00  74.00   0.50   12.00    --   52.77  77.00 120.00   50
 96  \w     49.00  74.00   0.50   12.00    --   52.77  77.00  30.00   50
 97  \w     49.00  76.00   0.50   12.00    --   52.77  77.00  90.00   54
 98  \w     49.00  90.00   0.50   12.00    --   52.77  77.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0350945000
_diffrn_orient_matrix_UB_12      0.0170871000
_diffrn_orient_matrix_UB_13      0.0337270000
_diffrn_orient_matrix_UB_21      0.0003381000
_diffrn_orient_matrix_UB_22      0.0376421000
_diffrn_orient_matrix_UB_23      -0.0190064000
_diffrn_orient_matrix_UB_31      -0.0698512000
_diffrn_orient_matrix_UB_32      0.0028404000
_diffrn_orient_matrix_UB_33      -0.0107683000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            584195
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        54.521
_diffrn_reflns_theta_max         54.521
_diffrn_reflns_theta_min         1.737
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
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    0.666
_exptl_crystal_description       plate
_exptl_crystal_F_000             6232
_exptl_crystal_preparation       'As described in the main text.'
_exptl_crystal_recrystallization_method
'Vapour diffusion of methanol into o-DCB solution.'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4166
_refine_ls_number_reflns         72418
_refine_ls_number_restraints     21316
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.1815
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.4456P)^2^+15.6500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5064
_refine_ls_wR_factor_ref         0.5353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                45142
_reflns_number_total             72418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05255b2.cif
_cod_data_source_block           P6-IV
_cod_depositor_comments
'Adding full bibliography for 1572633--1572636.cif.'
_cod_database_code               1572635
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C700 H700 N60 Zn12 Cl12'
_chemical_oxdiff_usercomment     'triclinic polymorph'
_olex2_refinement_description
;
1. Restrained distances
 C1_1-C2_1 = C2_1-C3_1
 1.54 with sigma of 0.02
 C441-N403 = N403-C445
 1.35 with sigma of 0.01
 C441-C442 = C445-C444
 1.39 with sigma of 0.01
 C442-C443 = C443-C444
 1.37 with sigma of 0.01
 Cl2-C983 = Cl1-C982
 1.73 with sigma of 0.02
 N403-C442 = N403-C444
 2.39 with sigma of 0.02
 C441-C445
 2.36 with sigma of 0.02
 C442-C444
 2.29 with sigma of 0.02
 C443-C441 = C443-C445
 2.7 with sigma of 0.02
 C401-N401 = N401-C405 = N401-C601 = N401-C605
 1.35 with sigma of 0.01
 C401-C402 = C405-C404 = C601-C602 = C605-C604
 1.39 with sigma of 0.01
 C402-C403 = C403-C404 = C602-C403 = C403-C604
 1.37 with sigma of 0.01
 N401-C402 = N401-C404 = N401-C602 = N401-C604
 2.39 with sigma of 0.02
 C401-C405 = C601-C605
 2.36 with sigma of 0.02
 C402-C404 = C602-C604
 2.29 with sigma of 0.02
 C403-C401 = C403-C405 = C403-C601 = C403-C605
 2.7 with sigma of 0.02
 C421-N402 = N402-C425 = N402-C621 = N402-C625
 1.35 with sigma of 0.01
 C421-C422 = C425-C424 = C621-C622 = C625-C624
 1.39 with sigma of 0.01
 C422-C423 = C423-C424 = C622-C423 = C423-C624
 1.37 with sigma of 0.01
 N402-C422 = N402-C424 = N402-C622 = N402-C624
 2.39 with sigma of 0.02
 C421-C425 = C621-C625
 2.36 with sigma of 0.02
 C422-C424 = C622-C624
 2.29 with sigma of 0.02
 C423-C421 = C423-C425 = C423-C621 = C423-C625
 2.7 with sigma of 0.02
 C983-C982 = C983-C984 = C987-C986 = C986-C985 = C985-C984
 1.38 with sigma of 0.02
 C521-N502 = N502-C525
 1.35 with sigma of 0.01
 C521-C522 = C525-C524
 1.39 with sigma of 0.01
 C522-C523 = C523-C524
 1.37 with sigma of 0.01
 C982-C987
 1.39 with sigma of 0.02
 N502-C522 = N502-C524
 2.39 with sigma of 0.02
 C521-C525
 2.36 with sigma of 0.02
 C522-C524
 2.29 with sigma of 0.02
 C523-C521 = C523-C525
 2.7 with sigma of 0.02
 C541-N503 = N503-C545 = N503-C741 = N503-C745
 1.35 with sigma of 0.01
 C541-C542 = C545-C544 = C741-C742 = C745-C744
 1.39 with sigma of 0.01
 C542-C543 = C543-C544 = C742-C543 = C543-C744
 1.37 with sigma of 0.01
 N503-C542 = N503-C544 = N503-C742 = N503-C744
 2.39 with sigma of 0.02
 C541-C545 = C741-C745
 2.36 with sigma of 0.02
 C542-C544 = C742-C744
 2.29 with sigma of 0.02
 C543-C541 = C543-C545 = C543-C741 = C543-C745
 2.7 with sigma of 0.02
 C501-N501 = N501-C505 = N501-C701 = N501-C705
 1.35 with sigma of 0.01
 C501-C502 = C505-C504 = C701-C702 = C705-C704
 1.39 with sigma of 0.01
 C502-C503 = C503-C504 = C702-C503 = C503-C704
 1.37 with sigma of 0.01
 N501-C502 = N501-C504 = N501-C702 = N501-C704
 2.39 with sigma of 0.02
 C501-C505 = C701-C705
 2.36 with sigma of 0.02
 C502-C504 = C702-C704
 2.29 with sigma of 0.02
 C503-C501 = C503-C505 = C503-C701 = C503-C705
 2.7 with sigma of 0.02
 Cl2-C982 = Cl1-C983
 2.71 with sigma of 0.04
 Cl2-C984
 2.67 with sigma of 0.04
 Cl1-C987
 2.69 with sigma of 0.04
 C983-C987 = C982-C986 = C986-C984
 2.4 with sigma of 0.04
 C983-C985 = C987-C985
 2.39 with sigma of 0.04
 C241-C242 \\sim C244-C241 \\sim C244-C1_1 \\sim C243-C1_1 \\sim C243-C1_2
\\sim C242-C1_2 \\sim C252-
 C251 \\sim C251-C254 \\sim C254-C1_3 \\sim C253-C1_3 \\sim C253-C1_4 \\sim
C252-C1_4 \\sim C224-C1_5 ~
 C223-C1_5 \\sim C223-C1_6 \\sim C222-C1_6 \\sim C222-C221 \\sim C224-C221
\\sim C232-C231 \\sim C232-
 C1_8 \\sim C233-C1_8 \\sim C233-C1_7 \\sim C234-C1_7 \\sim C234-C231 \\sim
C204-C1_10 \\sim C203-C1_10
 \\sim C203-C1_9 \\sim C202-C1_9 \\sim C202-C201 \\sim C201-C204 \\sim
C211-C214 \\sim C214-C1_20 ~
 C213-C1_20 \\sim C213-C1_19 \\sim C431-C436 \\sim C212-C1_19 \\sim C212-C211
\\sim C301-C302 ~
 C304-C301 \\sim C304-C1_14 \\sim C303-C1_14 \\sim C303-C1_13 \\sim C302-C1_13
\\sim C312-C1_12 ~
 C312-C311 \\sim C314-C311 \\sim C314-C1_11 \\sim C313-C1_11 \\sim C313-C1_12
\\sim C321-C322 ~
 C322-C1_18 \\sim C323-C1_18 \\sim C323-C1_17 \\sim C324-C1_17 \\sim C324-C321
\\sim C354-C1_23 ~
 C354-C351 \\sim C352-C351 \\sim C352-C1_24 \\sim C353-C1_24 \\sim C353-C1_23
\\sim C332-C1_15 ~
 C331-C332 \\sim C331-C334 \\sim C334-C1_16 \\sim C333-C1_16 \\sim C333-C1_15
\\sim C343-C1_22 ~
 C343-C1_21 \\sim C342-C1_21 \\sim C342-C341 \\sim C341-C344
 with sigma of 0.02
 C233-C2_8 \\sim C232-C2_8
 with sigma of 0.04
 C204-C2_10 \\sim C203-C2_10
 with sigma of 0.04
 C234-C1_7 \\sim C233-C1_7 \\sim C233-C1_8 \\sim C232-C1_8 \\sim C232-C231
\\sim C234-C231
 with sigma of 0.02
 C231-C1_8 \\sim C232-C233 \\sim C1_8-C1_7 \\sim C233-C234 \\sim C1_7-C231
\\sim C234-C232
 with sigma of 0.04
 C222-C1_6 \\sim C222-C221 \\sim C224-C221 \\sim C224-C1_5 \\sim C223-C1_5
\\sim C223-C1_6
 with sigma of 0.02
 C221-C1_5 \\sim C224-C223 \\sim C1_5-C1_6 \\sim C223-C222 \\sim C1_6-C221
\\sim C222-C224
 with sigma of 0.04
 C323-C2_18 \\sim C2_18-C322
 with sigma of 0.04
 C732-C531 \\sim C532-C531 \\sim C532-C533 \\sim C533-C534 \\sim C732-C733
\\sim C736-C735 \\sim C736-
 C531 \\sim C536-C531 \\sim C536-C535 \\sim C535-C534 \\sim C735-C534 \\sim
C733-C534
 with sigma of 0.02
 C243-C2_2 \\sim C2_2-C242
 with sigma of 0.04
 C223-C2_6 \\sim C222-C2_6
 with sigma of 0.04
 C201-C1_10 \\sim C204-C203 \\sim C1_10-C1_9 \\sim C203-C202 \\sim C1_9-C201
\\sim C202-C204
 with sigma of 0.04
 C241-C1_1 \\sim C244-C243 \\sim C1_1-C1_2 \\sim C243-C242 \\sim C1_2-C241
\\sim C242-C244
 with sigma of 0.03
 C531-C735 \\sim C736-C534 \\sim C735-C733 \\sim C534-C732 \\sim C733-C531
\\sim C732-C736 \\sim C531-
 C535 \\sim C536-C534 \\sim C535-C533 \\sim C534-C532 \\sim C533-C531 \\sim
C532-C536
 with sigma of 0.04
 C983-Cl2 \\sim C982-Cl1
 with sigma of 0.02
 C983-C982 \\sim C982-C987 \\sim C987-C986 \\sim C986-C985 \\sim C985-C984
\\sim C984-C983
 with sigma of 0.02
 C514-C513 \\sim C514-C713 \\sim C715-C514 \\sim C515-C514 \\sim C516-C515
\\sim C716-C715 \\sim C512-
 C513 \\sim C712-C713 \\sim C712-C511 \\sim C512-C511 \\sim C516-C511 \\sim
C716-C511
 with sigma of 0.02
 C983-C987 \\sim C983-C985 \\sim C986-C982 \\sim C986-C984 \\sim C982-C984
\\sim C987-C985
 with sigma of 0.04
 Cl2-C984 \\sim Cl2-C982 \\sim Cl1-C983 \\sim Cl1-C987
 with sigma of 0.04
 C715-C514 \\sim C515-C514 \\sim C514-C513 \\sim C512-C513 \\sim C514-C713
\\sim C712-C713 \\sim C712-
 C511 \\sim C512-C511 \\sim C516-C511 \\sim C516-C515 \\sim C716-C715 \\sim
C716-C511
 with sigma of 0.02
 C514-C512 \\sim C513-C511 \\sim C512-C516 \\sim C511-C515 \\sim C516-C514
\\sim C515-C513 \\sim C514-
 C712 \\sim C713-C511 \\sim C712-C716 \\sim C511-C715 \\sim C716-C514 \\sim
C715-C713
 with sigma of 0.04
 C554-C556 \\sim C555-C551 \\sim C556-C552 \\sim C551-C553 \\sim C552-C554
\\sim C553-C555 \\sim C554-
 C756 \\sim C755-C551 \\sim C756-C752 \\sim C551-C753 \\sim C752-C554 \\sim
C753-C755
 with sigma of 0.04
 C651-C451 \\sim C456-C451 \\sim C455-C456 \\sim C455-C454 \\sim C652-C454
\\sim C453-C454 \\sim C452-
 C453 \\sim C651-C652 \\sim C655-C654 \\sim C452-C451 \\sim C654-C454 \\sim
C655-C451
 with sigma of 0.02
 C451-C652 \\sim C651-C454 \\sim C652-C654 \\sim C454-C655 \\sim C654-C451
\\sim C655-C651 \\sim C451-
 C453 \\sim C452-C454 \\sim C453-C455 \\sim C454-C456 \\sim C455-C451 \\sim
C456-C452
 with sigma of 0.04
 C556-C551 \\sim C551-C756 \\sim C556-C555 \\sim C755-C756 \\sim C554-C555
\\sim C554-C755 \\sim C753-
 C752 \\sim C551-C752 \\sim C554-C753 \\sim C553-C552 \\sim C551-C552 \\sim
C553-C554
 with sigma of 0.02
 C107-C106 \\sim C106-C105
 with sigma of 0.01
2. Restrained planarity
 N503, C541, C542, C543, C544, C545
 with sigma of 0.001
 C454, C451, C455, C456, C453, C452
 with sigma of 0.001
 N403, C441, C442, C443, C444, C445
 with sigma of 0.001
 C741, C742, C744, C745, N503, C543
 with sigma of 0.001
 C241, C244, C243, C242, C1_1, C1_2
 with sigma of 0.001
 C251, C252, C253, C254, C1_3, C1_4
 with sigma of 0.001
 C221, C224, C1_5, C223, C1_6, C222
 with sigma of 0.001
 C403, C404, C405, N401, C401, C402
 with sigma of 0.001
 C211, C212, C214, C213, C1_20, C1_19
 with sigma of 0.001
 C201, C202, C203, C204, C1_9, C1_10
 with sigma of 0.001
 C311, C314, C313, C312, C1_11, C1_12
 with sigma of 0.001
 C302, C301, C304, C303, C1_13, C1_14
 with sigma of 0.001
 C602, C601, N401, C605, C604, C403
 with sigma of 0.001
 C321, C322, C324, C323, C1_17, C1_18
 with sigma of 0.001
 N402, C421, C422, C424, C425, C423
 with sigma of 0.001
 C334, C331, C333, C332, C1_15, C1_16
 with sigma of 0.001
 C341, C344, C342, C343, C1_21, C1_22
 with sigma of 0.001
 C351, C354, C352, C353, C1_23, C1_24
 with sigma of 0.0001
 C503, C502, C504, C501, C505, N501
 with sigma of 0.001
 C531, C736, C735, C534, C732, C733
 with sigma of 0.001
 C702, C701, N501, C705, C704, C503
 with sigma of 0.001
 C233, C234, C231, C232, C1_7, C1_8
 with sigma of 0.001
 C1_6, C222, C221, C224, C1_5, C223
 with sigma of 0.001
 N402, C625, C624, C622, C621, C423
 with sigma of 0.001
 C531, C536, C535, C534, C533, C532
 with sigma of 0.001
 N402, C421, C422, C423, C424, C425
 with sigma of 0.001
 C2_8, C1_8, C232, C233
 with sigma of 0.01
 C323, C1_18, C2_18, C322
 with sigma of 0.01
 C1_10, C2_10, C204, C203
 with sigma of 0.01
 C522, C523, C524, C525, N502, C521
 with sigma of 0.001
 C451, C655, C651, C654, C652, C454
 with sigma of 0.001
 C203, C1_9, C202, C2_9
 with sigma of 0.01
 C2_2, C1_2, C242, C243
 with sigma of 0.01
 C1_9, C2_9, C202, C203
 with sigma of 0.001
 C2_16, C1_16, C334, C333
 with sigma of 0.001
 C224, C1_5, C2_5, C223
 with sigma of 0.001
 C223, C1_6, C222, C2_6
 with sigma of 0.001
 C514, C515, C516, C511, C513, C512
 with sigma of 0.01
 C451, C456, C455, C454, C453, C452
 with sigma of 0.001
 C514, C513, C512, C511, C516, C515
 with sigma of 0.001
 C514, C715, C716, C511, C712, C713
 with sigma of 0.001
 Cl2, Cl1, C983, C982, C987, C986, C985, C984
 with sigma of 0.1
 C434, C433, C435, C432, C436, C431
 with sigma of 0.001
 C633, C632, C431, C636, C635, C434
 with sigma of 0.001
 C555, C554, C553, C552, C556, C551
 with sigma of 0.001
 C753, C554, C755, C756, C551, C752
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C441 \\sim N403 \\sim C445 \\sim C442 \\sim C444 \\sim C443: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N503 \\sim C543 \\sim C744 \\sim C544 \\sim C541 \\sim C542 \\sim C745 \\sim
C545 \\sim C742 \\sim C741: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N401 \\sim C403 \\sim C402 \\sim C604 \\sim C605 \\sim C404 \\sim C401 \\sim
C405 \\sim C602 \\sim C601: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N501 \\sim C503 \\sim C704 \\sim C505 \\sim C705 \\sim C701 \\sim C702 \\sim
C502 \\sim C504 \\sim C501: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N402 \\sim C423 \\sim C421 \\sim C422 \\sim C424 \\sim C425 \\sim C625 \\sim
C624 \\sim C622 \\sim C621: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N402 \\sim C423 \\sim C421 \\sim C424 \\sim C425 \\sim C625 \\sim C624 \\sim
C622 \\sim C621 \\sim C422: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C522 \\sim C523 \\sim C524 \\sim C525 \\sim N502 \\sim C521: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4_13 \\sim C5_13 \\sim C3_13: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C241 \\sim C244 \\sim C243 \\sim C242 \\sim C5_1 \\sim C1_1 \\sim C4_1 \\sim
C2_1 \\sim C3_1 \\sim C1_2 \\sim C5_2 \\sim C4_2 \\sim C2_2 \\sim C3_2: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C201 \\sim C202 \\sim C203 \\sim C204 \\sim C1_9 \\sim C5_9 \\sim C4_9 \\sim
C2_9 \\sim C3_9 \\sim C4_10 \\sim C5_10 \\sim C1_10 \\sim C2_10 \\sim C3_10:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C5_5 \\sim C2_5 \\sim C4_5 \\sim C3_5 \\sim C3_6 \\sim C5_6 \\sim C4_6: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C2_18 \\sim C5_18 \\sim C4_18 \\sim C3_18: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C2_6 \\sim C4_6 \\sim C3_6 \\sim C5_6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C3_6 \\sim C5_6 \\sim C4_6 \\sim C2_6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C533 \\sim C532 \\sim C536 \\sim C535 \\sim C736 \\sim C735 \\sim C732 \\sim
C733 \\sim C534 \\sim C531: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C5_8 \\sim C4_8 \\sim C2_8 \\sim C3_8: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C5_7 \\sim C4_7 \\sim C2_7 \\sim C3_7: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C233 \\sim C234 \\sim C231 \\sim C232 \\sim C5_7 \\sim C1_7 \\sim C2_7 \\sim
C3_7 \\sim C5_8 \\sim C1_8 \\sim C4_8 \\sim C2_8 \\sim C3_8 \\sim C4_7: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C302 \\sim C301 \\sim C304 \\sim C303 \\sim C3_13 \\sim C5_13 \\sim C4_13 \\sim
C2_13 \\sim C1_13 \\sim C5_14 \\sim C1_14 \\sim C2_14 \\sim C3_14 \\sim C4_14:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C302 \\sim C301 \\sim C304 \\sim C303 \\sim C3_13 \\sim C5_13 \\sim C4_13 \\sim
C2_13 \\sim C1_13 \\sim C5_14 \\sim C1_14 \\sim C4_14 \\sim C2_14 \\sim C3_14:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4_21 \\sim C5_21 \\sim C2_21 \\sim C3_21: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5_22 \\sim C2_22 \\sim C3_22 \\sim C4_22: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5_12 \\sim C2_12 \\sim C3_12 \\sim C4_12: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5_11 \\sim C2_11 \\sim C4_11 \\sim C3_11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C4_16 \\sim C3_16 \\sim C2_16 \\sim C5_16 \\sim C1_16 \\sim C334 \\sim C331
\\sim C332 \\sim C333 \\sim C1_15 \\sim C4_15 \\sim C3_15 \\sim C5_15 \\sim
C2_15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C322 \\sim C321 \\sim C324 \\sim C1_17 \\sim C323 \\sim C1_18 \\sim C2_18 \\sim
C4_18 \\sim C3_18 \\sim C5_18 \\sim C4_17 \\sim C3_17 \\sim C2_17 \\sim C5_17:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C455 \\sim C456 \\sim C453 \\sim C452 \\sim C651 \\sim C652 \\sim C655 \\sim
C654 \\sim C451 \\sim C454: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C515 \\sim C516 \\sim C512 \\sim C513 \\sim C713 \\sim C712 \\sim C716 \\sim
C715 \\sim C511 \\sim C514: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C431 \\sim C434 \\sim C632 \\sim C432 \\sim C633 \\sim C635 \\sim C636 \\sim
C433 \\sim C436 \\sim C435: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C551 \\sim C554 \\sim C752 \\sim C753 \\sim C553 \\sim C756 \\sim C755 \\sim
C552 \\sim C556 \\sim C555: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C414 \\sim C411 \\sim C413 \\sim C412 \\sim C415 \\sim C416: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl2 \\sim Cl1 \\sim C982 \\sim C983 \\sim C984 \\sim C985 \\sim C986 \\sim
C987: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
N2 \\sim N8 \\sim N503 \\sim N109 \\sim N12 \\sim N403 \\sim N11 \\sim N111
\\sim N112 \\sim N110 \\sim N1 \\sim N9 \\sim N106 \\sim N5 \\sim N3 \\sim N401
\\sim N402 \\sim N501 \\sim N10 \\sim N107 \\sim N103 \\sim N4 \\sim N101 \\sim
N7 \\sim N108 \\sim N6 \\sim N105 \\sim N102 \\sim N104 \\sim N502 \\sim C563
\\sim C534 \\sim C562 \\sim C551 \\sim C543 \\sim C431 \\sim C37 \\sim C511
\\sim C561 \\sim C454 \\sim C155 \\sim C554 \\sim C514 \\sim C423 \\sim C503
\\sim C45 \\sim C15 \\sim C531 \\sim C147 \\sim C17 \\sim C434 \\sim C461 \\sim
C52 \\sim C163 \\sim C16 \\sim C51 \\sim C157 \\sim C127 \\sim C150 \\sim C463
\\sim C61 \\sim C115 \\sim C46 \\sim C462 \\sim C403 \\sim C36 \\sim C251 \\sim
C142 \\sim C62 \\sim C156 \\sim C145 \\sim C137 \\sim C12 \\sim C152 \\sim C135
\\sim C451 \\sim C6 \\sim C57 \\sim C35 \\sim C141 \\sim C134 \\sim C7 \\sim
C162 \\sim C164 \\sim C47 \\sim C50 \\sim C146 \\sim C112 \\sim C105 \\sim C25
\\sim C43 \\sim C116 \\sim C53 \\sim C5 \\sim C42 \\sim C351 \\sim C144 \\sim
C136 \\sim C38 \\sim C55 \\sim C32 \\sim C66 \\sim C44 \\sim C172 \\sim C354
\\sim C56 \\sim C132 \\sim C252 \\sim C60 \\sim C160 \\sim C148 \\sim C161
\\sim C125 \\sim C58 \\sim C443 \\sim C114 \\sim C143 \\sim C122 \\sim C138
\\sim C48 \\sim C130 \\sim C171 \\sim C14 \\sim C321 \\sim C67 \\sim C154 \\sim
C149 \\sim C63 \\sim C139 \\sim C117 \\sim C64 \\sim C13 \\sim C22 \\sim C110
\\sim C65 \\sim C20 \\sim C158 \\sim C18 \\sim C253 \\sim C140 \\sim C151 \\sim
C33 \\sim C159 \\sim C59 \\sim C10 \\sim C123 \\sim C102 \\sim C153 \\sim C341
\\sim C49 \\sim C2 \\sim C41 \\sim C241 \\sim C311 \\sim C314 \\sim C313 \\sim
C312 \\sim C71 \\sim C34 \\sim C30 \\sim C104 \\sim C111 \\sim C68 \\sim C344
\\sim C211 \\sim C40 \\sim C121 \\sim C54 \\sim C352 \\sim C126 \\sim C72 \\sim
C113 \\sim C4 \\sim C3 \\sim C169 \\sim C133 \\sim C168 \\sim C124 \\sim C212
\\sim C353 \\sim C106 \\sim C170 \\sim C26 \\sim C39 \\sim C214 \\sim C27 \\sim
C70 \\sim C244 \\sim C254 \\sim C31 \\sim C533 \\sim C532 \\sim C632 \\sim C302
\\sim C342 \\sim C131 \\sim C445 \\sim C120 \\sim C107 \\sim C19 \\sim C69
\\sim C11 \\sim C8 \\sim C432 \\sim C334 \\sim C101 \\sim C515 \\sim C9 \\sim
C455 \\sim C129 \\sim C128 \\sim C21 \\sim C1 \\sim C223 \\sim C222 \\sim C221
\\sim C224 \\sim C456 \\sim C322 \\sim C421 \\sim C29 \\sim C109 \\sim C24
\\sim C167 \\sim C343 \\sim C453 \\sim C28 \\sim C103 \\sim C108 \\sim C213
\\sim C444 \\sim C301 \\sim C744 \\sim C118 \\sim C201 \\sim C202 \\sim C203
\\sim C204 \\sim C752 \\sim C119 \\sim C516 \\sim C324 \\sim C331 \\sim C166
\\sim C536 \\sim C633 \\sim C544 \\sim C541 \\sim C635 \\sim C333 \\sim C512
\\sim C636 \\sim C753 \\sim C542 \\sim C304 \\sim C553 \\sim C441 \\sim C323
\\sim C422 \\sim C513 \\sim C452 \\sim C165 \\sim C424 \\sim C442 \\sim C745
\\sim C332 \\sim C433 \\sim C704 \\sim C505 \\sim C545 \\sim C402 \\sim C705
\\sim C243 \\sim C604 \\sim C742 \\sim C23 \\sim C741 \\sim C605 \\sim C701
\\sim C404 \\sim C702 \\sim C401 \\sim C242 \\sim C436 \\sim C502 \\sim C405
\\sim C504 \\sim C435 \\sim C303 \\sim C525 \\sim C524 \\sim C523 \\sim C521
\\sim C425 \\sim C602 \\sim C601 \\sim C233 \\sim C234 \\sim C231 \\sim C232
\\sim C756 \\sim C755 \\sim C552 \\sim C535 \\sim C556 \\sim C555 \\sim C501
\\sim C713 \\sim C712 \\sim C716 \\sim C715 \\sim C651 \\sim C652 \\sim C655
\\sim C654 \\sim C413 \\sim C412 \\sim C411 \\sim C416 \\sim C415 \\sim C414
\\sim C625 \\sim C624 \\sim C622 \\sim C621 \\sim C522 \\sim C983 \\sim C982
\\sim C987 \\sim C986 \\sim C985 \\sim C984 \\sim C736 \\sim C735 \\sim C732
\\sim C733 \\sim Cl2 \\sim Cl1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C4_21) \\sim Ueq, Uanis(C3_21) \\sim Ueq, Uanis(C5_21) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C3_22) \\sim Ueq, Uanis(C5_22) \\sim Ueq, Uanis(C2_22) \\sim Ueq,
Uanis(C4_22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C533(0.5) H533(0.5) C532(0.5) H532(0.5) C632(0.5) HW(0.5)
 C432(0.5) H1(0.5) C515(0.5) H515(0.5) C455(0.5) H3(0.5) C456(0.5) H7(0.5)
 C421(0.5) H8(0.5) C453(0.5) H11(0.5) C744(0.5) H744(0.5) C752(0.5) H752(0.5)
 C516(0.5) H516(0.5) C536(0.5) H536(0.5) C633(0.5) H18(0.5) C544(0.5) H544(0.5)
 C541(0.5) H541(0.5) C635(0.5) H19(0.5) C512(0.5) H512(0.5) C636(0.5) H20(0.5)
 C753(0.5) H753(0.5) C542(0.5) H542(0.5) C553(0.5) H553(0.5) C422(0.5) H22(0.5)
 C513(0.5) H513(0.5) C452(0.5) H23(0.5) C424(0.5) H24(0.5) C745(0.5) H745(0.5)
 C433(0.5) H26(0.5) C704(0.5) H704(0.5) C505(0.5) H505(0.5) C545(0.5) H545(0.5)
 C402(0.5) H27(0.5) C705(0.5) H705(0.5) C604(0.5) H29(0.5) C742(0.5) H742(0.5)
 C741(0.5) H741(0.5) C605(0.5) H31(0.5) C701(0.5) H701(0.5) C404(0.5) H32(0.5)
 C702(0.5) H702(0.5) C401(0.5) H33(0.5) C436(0.5) H35(0.5) C502(0.5) H502(0.5)
 C405(0.5) H36(0.5) C504(0.5) H504(0.5) C435(0.5) H37(0.5) C425(0.5) H38(0.5)
 C602(0.5) H39(0.5) C601(0.5) H40(0.5) C756(0.5) H756(0.5) C755(0.5) H755(0.5)
 C552(0.5) H552(0.5) C535(0.5) H535(0.5) C556(0.5) H556(0.5) C555(0.5)
 H555(0.5) C501(0.5) H501(0.5) C713(0.5) H713(0.5) C712(0.5) H712(0.5)
 C716(0.5) H716(0.5) C715(0.5) H715(0.5) C651(0.5) H44(0.5) C652(0.5) H45(0.5)
 C655(0.5) H46(0.5) C654(0.5) H47(0.5) C625(0.5) H52(0.5) C624(0.5) H53(0.5)
 C622(0.5) H54(0.5) C621(0.5) H55(0.5) C736(0.5) H736(0.5) C735(0.5) H735(0.5)
 C732(0.5) H732(0.5) C733(0.5) H733(0.5)
6.a Me refined with riding coordinates:
 C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,
 HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,
 HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE),
 C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,
 HE), C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,HH), C4(H,HA,HB), C5(HC,
 HD,HE), C3(HF,HG,HH), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C3(H3A,H3B,H3C), C5(H5A,H5B,
 H5C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C),
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,
 H4C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C),
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C5(H,HA,HB), C4(HC,HD,HE),
 C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C5(H5A,H5B,
 H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C),
 C4(H4A,H4B,H4C)
6.b Aromatic/amide H refined with riding coordinates:
 C134(H134), C43(H), C53(HA), C144(H144), C38(HB), C44(HC), C354(H354),
 C252(HD), C148(H148), C58(HE), C114(H114), C143(H143), C138(H138), C48(HF),
 C14(HG), C154(H154), C149(H149), C139(H139), C13(HH), C158(H158), C18(HI),
 C253(HJ), C33(HK), C159(H159), C59(HL), C123(H123), C153(H153), C49(HM),
 C314(H314), C313(H313), C312(H312), C34(HN), C104(H104), C344(H344), C54(HO),
 C352(H352), C113(H113), C4(HP), C3(HQ), C133(H133), C124(H124), C212(HR),
 C353(H353), C39(HS), C214(HT), C244(HU), C254(HV), C533(H533), C532(H532),
 C632(HW), C302(H302), C342(H342), C445(HX), C19(HY), C8(HZ), C432(H1),
 C334(H334), C515(H515), C9(H2), C455(H3), C129(H129), C128(H128), C223(H4),
 C222(H5), C224(H6), C456(H7), C322(H322), C421(H8), C29(H9), C109(H109),
 C24(H10), C343(H343), C453(H11), C28(H12), C103(H103), C108(H108), C213(H13),
 C444(H14), C744(H744), C118(H118), C202(H15), C203(H16), C204(H17), C752(H752),
  C119(H119), C516(H516), C324(H324), C536(H536), C633(H18), C544(H544),
 C541(H541), C635(H19), C333(H333), C512(H512), C636(H20), C753(H753),
 C542(H542), C304(H304), C553(H553), C441(H21), C323(H323), C422(H22),
 C513(H513), C452(H23), C424(H24), C442(H25), C745(H745), C332(H332), C433(H26),
  C704(H704), C505(H505), C545(H545), C402(H27), C705(H705), C243(H28),
 C604(H29), C742(H742), C23(H30), C741(H741), C605(H31), C701(H701), C404(H32),
 C702(H702), C401(H33), C242(H34), C436(H35), C502(H502), C405(H36), C504(H504),
  C435(H37), C303(H303), C525(H525), C524(H524), C521(H521), C425(H38),
 C602(H39), C601(H40), C233(H41), C234(H42), C232(H43), C756(H756), C755(H755),
 C552(H552), C535(H535), C556(H556), C555(H555), C501(H501), C713(H713),
 C712(H712), C716(H716), C715(H715), C651(H44), C652(H45), C655(H46), C654(H47),
  C413(H48), C412(H49), C416(H50), C415(H51), C625(H52), C624(H53), C622(H54),
 C621(H55), C522(H522), C987(H56), C986(H57), C985(H58), C984(H59), C736(H736),
 C735(H735), C732(H732), C733(H733)
6.c Fitted hexagon refined as free rotating group:
 C413(C412,C411,C416,C415,C414)
6.d Idealised Me refined as rotating group:
 C3(HF,HG,HH)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              45454