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_1572633
_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         'C384 H348 N30 Zn6'
_chemical_formula_sum            'C384 H348 N30 Zn6'
_chemical_formula_weight         5775.12
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   49.3794(3)
_cell_length_b                   49.3794(3)
_cell_length_c                   28.6911(5)
_cell_measurement_reflns_used    71625
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      43.9510
_cell_measurement_theta_min      1.7900
_cell_volume                     60585.6(12)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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     -1.00  24.00   0.50   20.00    --   52.77 -22.00 -11.00   50
  2  \w     15.00  44.00   0.50   20.00    --   63.40 -50.00  13.00   58
  3  \w     68.00 113.00   0.50   20.00    --   63.40  50.00 160.00   90
  4  \w     39.00 100.00   0.50   20.00    --   63.40-157.00 -10.00  122
  5  \w      6.00  34.00   0.50   20.00    --   52.77 -30.00 -30.00   56
  6  \w     70.00  96.00   0.50   20.00    --   52.77  45.00 120.00   52
  7  \w      1.00  27.00   0.50   20.00    --   52.77 -15.00  30.00   52
  8  \w      1.00  27.00   0.50   20.00    --   52.77 -15.00  90.00   52
  9  \w     61.00  92.00   0.50   20.00    --   52.77  30.00 -60.00   62
 10  \w      5.00  31.00   0.50   20.00    --   52.77 -30.00-150.00   52
 11  \w      1.00  26.00   0.50   20.00    --   52.77 -15.00 120.00   50
 12  \w      2.00  27.00   0.50   20.00    --   52.77 -15.00-120.00   50
 13  \w      1.00  27.00   0.50   20.00    --   52.77 -15.00   0.00   52
 14  \w      4.00  36.00   0.50   20.00    --   52.77 -30.00 -90.00   64
 15  \w     66.00  91.00   0.50   20.00    --   63.40-125.00 120.00   50
 16  \w     10.00  35.00   0.50   20.00    --   63.40 -30.00 -30.00   50
 17  \w     26.00  57.00   0.50   20.00    --   63.40-125.00 120.00   62
 18  \w     12.00  43.00   0.50   20.00    --   63.40 -45.00 -60.00   62
 19  \w      9.00  34.00   0.50   20.00    --   22.00  92.00 -98.29   50
 20  \w     10.00  35.00   0.50   20.00    --   22.00  90.00  99.54   50
 21  \w      8.00  33.00   0.50   20.00    --   22.00  93.00   3.16   50
 22  \w     17.00  42.00   0.50   20.00    --   26.00  86.00 -28.60   50
 23  \w     17.00  42.00   0.50   20.00    --   26.00  86.00 -63.35   50
 24  \w     17.00  42.00   0.50   20.00    --   26.00  86.00  71.09   50
 25  \w     16.00  41.00   0.50   20.00    --   26.00  87.00 154.87   50
 26  \w     14.00  41.00   0.50   20.00    --   26.00  91.00-166.96   54
 27  \w     24.00  51.00   0.50   20.00    --   52.77 -94.00  90.00   54
 28  \w      1.00  26.00   0.50   20.00    --   52.77 -15.00  60.00   50
 29  \w      2.00  29.00   0.50   20.00    --   52.77 -30.00 150.00   54
 30  \w     34.00  86.00   0.50   20.00    --   52.77-125.00  30.00  104
 31  \w     52.00  88.00   0.50   20.00    --   52.77  30.00-180.00   72
 32  \w     41.00  83.00   0.50   20.00    --   52.77-125.00-180.00   84
 33  \w      1.00  26.00   0.50   20.00    --   52.77 -15.00-180.00   50
 34  \w     61.00  94.00   0.50   20.00    --   52.77  61.00-150.00   66
 35  \w     54.00  90.00   0.50   20.00    --   52.77  77.00  60.00   72
 36  \w      5.00  36.00   0.50   20.00    --   52.77 -30.00 -60.00   62
 37  \w     43.00  83.00   0.50   20.00    --   58.09-120.00-101.05   80
 38  \w     89.00 115.00   0.50   20.00    --   63.40  45.00  30.00   52
 39  \w     50.00  97.00   0.50   20.00    --   63.40-125.00 -60.00   94
 40  \w     19.00  97.00   0.50   20.00    --   63.40-125.00-150.00  156
 41  \w     76.00 116.00   0.50   20.00    --   63.40  30.00  30.00   80
 42  \w     10.00  35.00   0.50   20.00    --   63.40 -30.00-180.00   50
 43  \w     60.00  97.00   0.50   20.00    --   63.40-125.00  30.00   74
 44  \w     71.00 109.00   0.50   20.00    --   63.40  45.00 -90.00   76
 45  \w     68.00  97.00   0.50   20.00    --   63.40-125.00  90.00   58
 46  \w     48.00  97.00   0.50   20.00    --   63.40-125.00  60.00   98
 47  \w     14.00  51.00   0.50   20.00    --   63.40 -45.00  30.00   74
 48  \w     77.00 103.00   0.50   20.00    --   63.40  61.00-150.00   52
 49  \w     77.00 115.00   0.50   20.00    --   63.40  30.00 120.00   76
 50  \w     77.00 103.00   0.50   20.00    --   63.40  61.00 -60.00   52
 51  \w     71.00  97.00   0.50   20.00    --   63.40-125.00-180.00   52
 52  \w     55.00  97.00   0.50   20.00    --   63.40-125.00   0.00   84
 53  \w     72.00  97.00   0.50   20.00    --   63.40-125.00 -90.00   50
 54  \w     72.00  97.00   0.50   20.00    --   63.40-125.00 -30.00   50
 55  \w     20.00  45.00   0.50   20.00    --   63.40-125.00-120.00   50
 56  \w     61.00  88.00   0.50   20.00    --   63.40-125.00-120.00   54
 57  \w     19.00  97.00   0.50   20.00    --   63.40-125.00 150.00  156
 58  \w     20.00  46.00   0.50   20.00    --   63.40-125.00   0.00   52
;
_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      -0.0059727000
_diffrn_orient_matrix_UB_12      -0.0049594000
_diffrn_orient_matrix_UB_13      0.0528841000
_diffrn_orient_matrix_UB_21      0.0318285000
_diffrn_orient_matrix_UB_22      0.0017912000
_diffrn_orient_matrix_UB_23      0.0064495000
_diffrn_orient_matrix_UB_31      0.0157601000
_diffrn_orient_matrix_UB_32      0.0356057000
_diffrn_orient_matrix_UB_33      0.0070845000
_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  0.0860
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            535747
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        44.733
_diffrn_reflns_theta_max         44.733
_diffrn_reflns_theta_min         1.540
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94130
_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            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.633
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             12168
_exptl_crystal_preparation       'As described in the main text'
_exptl_crystal_recrystallization_method
'Layering of solution of nanoring in o-dichlorobenzene containing 2 equiv. of DABCO with methanol.'
_exptl_crystal_size_length       0.005
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_exptl_crystal_size_rad          0.050
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1534
_refine_ls_number_reflns         16792
_refine_ls_number_restraints     5279
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2463P)^2^+35.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3224
_refine_ls_wR_factor_ref         0.3558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10608
_reflns_number_total             16792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05255b2.cif
_cod_data_source_block           P6-II
_cod_depositor_comments
'Adding full bibliography for 1572633--1572636.cif.'
_cod_original_cell_volume        60585.6(13)
_cod_database_code               1572633
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C500 H400 N24 Cl10 Zn6'
_chemical_oxdiff_usercomment     'nanoring '
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Restrained distances
 N303-C373 = N303-C370 = N303-C370_$2 = N303-C373_$2
 1.345 with sigma of 0.02
 C371-C370 = C374-C373 = C371_$2-C370_$2 = C374_$2-C373_$2
 1.39 with sigma of 0.02
 C372-C371 = C372-C371_$2 = C372-C374 = C372-C374_$2
 1.37 with sigma of 0.02
 C373-C373_$2 = C370-C370_$2
 2.36 with sigma of 0.04
 N303-C374 = N303-C374_$2 = N303-C371 = N303-C371_$2
 2.39 with sigma of 0.04
 C372-C373 = C372-C373_$2 = C372-C370 = C372-C370_$2
 2.7 with sigma of 0.04
 C381_$2-C380 = C381-C380 = C382-C381 = C383-C382 = C383-C382_$2 = C382_$2-
 C381_$2
 1.39 with sigma of 0.01
 C390-C383
 1.45 with sigma of 0.005
 C340-N302 = N302-C344
 1.35 with sigma of 0.01
 C340-C341 = C343-C344
 1.39 with sigma of 0.01
 C342-C343 = C342-C341
 1.37 with sigma of 0.01
 N302-C343 = N302-C341
 2.39 with sigma of 0.02
 C340-C344
 2.36 with sigma of 0.02
 C343-C341
 2.29 with sigma of 0.02
 C340-C342 = C342-C344
 2.7 with sigma of 0.02
 C300-N301 = N301-C304 = C400-N301 = N301-C304
 1.35 with sigma of 0.01
 C300-C301 = C303-C304 = C400-C401 = C403-C404
 1.39 with sigma of 0.01
 C302-C303 = C302-C301 = C302-C403 = C302-C401
 1.37 with sigma of 0.01
 N301-C303 = N301-C301 = N301-C403 = N301-C401
 2.39 with sigma of 0.02
 C300-C304 = C400-C404
 2.36 with sigma of 0.02
 C303-C301 = C403-C401
 2.29 with sigma of 0.02
 C300-C302 = C302-C304 = C400-C302 = C302-C404
 2.7 with sigma of 0.02
 C65-C65_$3
 1.3 with sigma of 0.01
 H3B_3-C2_3
 2.045 with sigma of 0.0001
 C2_3-H3A_3
 2.045 with sigma of 0.0001
 C3_3-H3B_3 = C3_3-H3A_3
 0.98 with sigma of 0.0001
 H3A_3-H3B_3
 1.6 with sigma of 0.0001
 C3_2-H3B_2 = C3_2-H3A_2
 0.98 with sigma of 0.0001
 H3A_2-H3B_2
 1.6 with sigma of 0.0001
 H3B_2-C2_2
 2.045 with sigma of 0.0001
 C2_2-H3A_2
 2.045 with sigma of 0.0001
 C4_1-H4A_1 = C4_1-H4B_1
 0.98 with sigma of 0.0001
 H4B_1-H4A_1
 1.6 with sigma of 0.0001
 H4A_1-C2_1
 2.045 with sigma of 0.0001
 C2_1-H4B_1
 2.045 with sigma of 0.0001
 C351-C350 = C355-C350 = C355-C354 = C354-C353 = C352-C351 = C353-C352
 1.39 with sigma of 0.01
 C381_$2-C380 \\sim C381-C380 \\sim C382-C381 \\sim C383-C382 \\sim
C383-C382_$2 \\sim C382_$2-
 C381_$2
 with sigma of 0.01
 C2_8-C511 \\sim C2_8-C512 \\sim C2_8-C5_8 \\sim C2_8-C4_8 \\sim C2_8-C3_8
\\sim C2_8-C1_8 \\sim C2_8-
 C510
 with sigma of 0.02
 C380-C382 \\sim C382_$2-C381 \\sim C381_$2-C383 \\sim C382-C382_$2 \\sim
C383-C380 \\sim C381-
 C381_$2
 with sigma of 0.02
 C511-C512 \\sim C512-C510 \\sim C510-C511 \\sim C3_8-C4_8 \\sim C4_8-C5_8
\\sim C5_8-C3_8
 with sigma of 0.04
 C1_8-C5_8 \\sim C1_8-C4_8 \\sim C1_8-C3_8 \\sim C1_8-C510 \\sim C1_8-C512
\\sim C1_8-C511
 with sigma of 0.04
 C200-C203 \\sim C1_8-C203 \\sim C1_8-C202 \\sim C1_7-C202 \\sim C1_7-C201
\\sim C200-C201
 with sigma of 0.02
 C200-C1_8 \\sim C203-C202 \\sim C1_8-C1_7 \\sim C202-C201 \\sim C1_7-C200
\\sim C201-C203
 with sigma of 0.04
 C240-C243 \\sim C240-C241 \\sim C1_5-C241 \\sim C1_5-C242 \\sim C1_6-C242
\\sim C1_6-C243
 with sigma of 0.02
 C240-C1_6 \\sim C243-C242 \\sim C1_6-C1_5 \\sim C242-C241 \\sim C1_5-C240
\\sim C241-C243
 with sigma of 0.04
 C502-C500 \\sim C502-C501 \\sim C500-C501 \\sim C3_5-C4_5 \\sim C3_5-C5_5
\\sim C4_5-C5_5
 with sigma of 0.04
 C2_5-C502 \\sim C2_5-C500 \\sim C2_5-C501 \\sim C2_5-C3_5 \\sim C2_5-C1_5
\\sim C2_5-C4_5 \\sim C2_5-
 C5_5
 with sigma of 0.02
 C210-C211 \\sim C210-C213 \\sim C1_9-C213 \\sim C212-C1_9 \\sim C212-C1_10
\\sim C1_10-C211
 with sigma of 0.02
 C210-C1_10 \\sim C211-C212 \\sim C1_10-C1_9 \\sim C212-C213 \\sim C1_9-C210
\\sim C213-C211
 with sigma of 0.04
 C3_10-C4_10 \\sim C3_10-C5_10 \\sim C4_10-C5_10
 with sigma of 0.04
 C2_10-C3_10 \\sim C2_10-C1_10 \\sim C2_10-C4_10 \\sim C2_10-C5_10 \\sim
C2_10-C522 \\sim C2_10-
 C521 \\sim C2_10-C520
 with sigma of 0.02
 C315-C314 \\sim C415-C414 \\sim C315-C310 \\sim C415-C310 \\sim C411-C310
\\sim C311-C310 \\sim C411-
 C412 \\sim C311-C312 \\sim C412-C313 \\sim C312-C313 \\sim C313-C314 \\sim
C313-C414
 with sigma of 0.02
 C313-C415 \\sim C414-C310 \\sim C415-C411 \\sim C310-C412 \\sim C411-C313
\\sim C412-C414 \\sim C313-
 C315 \\sim C314-C310 \\sim C315-C311 \\sim C310-C312 \\sim C311-C313 \\sim
C312-C314
 with sigma of 0.04
2. Restrained planarity
 N303, C370_$2, C371_$2, C372, C371, C370
 with sigma of 0.001
 C373_$2, N303, C373, C374, C372, C374_$2
 with sigma of 0.001
 C200, C201, C202, C203, C1_7, C1_8
 with sigma of 0.001
 C302, C403, C404, N301, C400, C401
 with sigma of 0.001
 C240, C243, C242, C1_5, C1_6, C241
 with sigma of 0.001
 C340_$1, C341_$1, C343_$1, C344_$1, N302, C342
 with sigma of 0.01
 C210, C213, C211, C212, C1_9, C1_10
 with sigma of 0.001
 C342, C341, C340, N302, C344, C343
 with sigma of 0.01
 C303, C304, C302, C301, N301, C300
 with sigma of 0.001
 C313, C412, C411, C310, C415, C414
 with sigma of 0.001
 C313, C312, C311, C310, C315, C314
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C353 \\sim C360 \\sim C39 \\sim C342 \\sim C36 \\sim C34 \\sim C31 \\sim C350
\\sim C14 \\sim C47 \\sim C11 \\sim C380 \\sim C35 \\sim C50 \\sim C42 \\sim
C221 \\sim C16 \\sim C45 \\sim C13 \\sim C67 \\sim C65 \\sim C25 \\sim C38
\\sim C372 \\sim C15 \\sim C24 \\sim C30 \\sim C19 \\sim C29 \\sim C222 \\sim
C26 \\sim C64 \\sim C46 \\sim C233 \\sim C12 \\sim C49 \\sim C32 \\sim C40
\\sim C310 \\sim C17 \\sim C62 \\sim C232 \\sim C61 \\sim C63 \\sim C44 \\sim
C21 \\sim C223 \\sim C240 \\sim C230 \\sim C27 \\sim C66 \\sim C33 \\sim C22
\\sim C60 \\sim C330 \\sim C243 \\sim C48 \\sim C41 \\sim C10 \\sim C37 \\sim
C302 \\sim C220 \\sim C390 \\sim C200 \\sim C23 \\sim C383 \\sim C210 \\sim C43
\\sim C201 \\sim C18 \\sim C231 \\sim C20 \\sim C28 \\sim C241 \\sim C213 \\sim
C202 \\sim C211 \\sim C203 \\sim C242 \\sim C212 \\sim C354 \\sim C352 \\sim
C381 \\sim C351 \\sim C314 \\sim C315 \\sim C343 \\sim C355 \\sim C340 \\sim
C341 \\sim C382 \\sim C313 \\sim C312 \\sim C344 \\sim C311 \\sim C371 \\sim
C304 \\sim C374 \\sim C301 \\sim C401 \\sim C400 \\sim C303 \\sim C403 \\sim
C373 \\sim C300 \\sim C370 \\sim C404 \\sim C412 \\sim C411 \\sim C415 \\sim
C414 \\sim C502 \\sim C500 \\sim C501 \\sim C511 \\sim C510 \\sim C512 \\sim
C522 \\sim C521 \\sim C520 \\sim N6 \\sim N7 \\sim N8 \\sim N3 \\sim N5 \\sim
N4 \\sim N2 \\sim N303 \\sim N1 \\sim N301 \\sim N302: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C3_8 \\sim C5_8 \\sim C2_8 \\sim C4_8 \\sim C511 \\sim C510 \\sim C512: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C502 \\sim C500 \\sim C501 \\sim C3_5 \\sim C4_5 \\sim C2_5 \\sim C5_5: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C3_10 \\sim C4_10 \\sim C2_10 \\sim C5_10 \\sim C522 \\sim C521 \\sim C520:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C302 \\sim C303 \\sim C403 \\sim C404 \\sim C301 \\sim C304 \\sim C300 \\sim
N301 \\sim C400 \\sim C401: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C314 \\sim C315 \\sim C312 \\sim C311 \\sim C412 \\sim C411 \\sim C415 \\sim
C414 \\sim C310 \\sim C313: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N303 \\sim C370 \\sim C373 \\sim C371 \\sim C374 \\sim C373 \\sim C370 \\sim
C371 \\sim C372 \\sim C374: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C340 \\sim N302 \\sim C344 \\sim C343 \\sim C342 \\sim C341: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
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: C314(0.5) H314(0.5) C315(0.5) H315(0.5) C343(0.5) H343(0.5)
 C340(0.5) H340(0.5) C341(0.5) H341(0.5) C312(0.5) H312(0.5) C344(0.5)
 H344(0.5) C311(0.5) H311(0.5) C371(0.5) H371(0.5) C304(0.5) H304(0.5)
 C374(0.5) H374(0.5) C301(0.5) H301(0.5) C401(0.5) H401(0.5) C400(0.5)
 H400(0.5) C303(0.5) H303(0.5) C403(0.5) H403(0.5) C373(0.5) H373(0.5)
 C300(0.5) H300(0.5) C370(0.5) H370(0.5) C404(0.5) H404(0.5) C412(0.5)
 H412(0.5) C411(0.5) H411(0.5) C415(0.5) H415(0.5) C414(0.5) H414(0.5)
 C502(0.5) H50A(0.5) H50B(0.5) H50C(0.5) C500(0.5) H50D(0.5) H50E(0.5)
 H50F(0.5) C501(0.5) H50G(0.5) H50H(0.5) H50I(0.5) C511(0.5) H51A(0.5)
 H51B(0.5) H51C(0.5) C510(0.5) H51D(0.5) H51E(0.5) H51F(0.5) C512(0.5)
 H51G(0.5) H51H(0.5) H51I(0.5) C522(0.5) H52A(0.5) H52B(0.5) H52C(0.5)
 C521(0.5) H52D(0.5) H52E(0.5) H52F(0.5) C520(0.5) H52G(0.5) H52H(0.5)
 H52I(0.5) H4A(0.5) H3A(0.5) H3B(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C2(0.5)
 C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) H5C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C5(0.5) H5A(0.5)
 H5B(0.5) H5C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
6.a Me refined with riding coordinates:
 C502(H50A,H50B,H50C), C500(H50D,H50E,H50F), C501(H50G,H50H,H50I), C511(H51A,
 H51B,H51C), C510(H51D,H51E,H51F), C512(H51G,H51H,H51I), C522(H52A,H52B,H52C),
 C521(H52D,H52E,H52F), C520(H52G,H52H,H52I), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C),
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C),
 C3(H3A,H3B,H3C), 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), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
6.b Aromatic/amide H refined with riding coordinates:
 C221(H221), C13(H13), C38(H38), C222(H222), C233(H233), C12(H12), C49(H49),
 C32(H32), C17(H17), C232(H232), C44(H44), C223(H223), C27(H27), C33(H33),
 C22(H22), C243(H243), C48(H48), C37(H37), C23(H23), C43(H43), C201(H201),
 C18(H18), C231(H231), C28(H28), C241(H241), C213(H213), C202(H202), C211(H211),
  C203(H203), C242(H242), C212(H212), C354(H354), C352(H352), C381(H381),
 C351(H351), C314(H314), C315(H315), C343(H343), C355(H355), C340(H340),
 C341(H341), C382(H382), C312(H312), C344(H344), C311(H311), C371(H371),
 C304(H304), C374(H374), C301(H301), C401(H401), C400(H400), C303(H303),
 C403(H403), C373(H373), C300(H300), C370(H370), C404(H404), C412(H412),
 C411(H411), C415(H415), C414(H414)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              50775