Solvatomorphic diversity dictates the stability and solubility of metal-organic polyhedra.
Yadav, Ankit K.; Gładysiak, Andrzej; Wolpert, Emma H.; Ganose, Alex M.; Samel-Garloff, Bronson; Koley, Dipankar; Jelfs, Kim E.; Stylianou, Kyriakos C.; Chemical science 16 (2025) 2589–2599; doi:10.1039/d4sc05037a

data_1573439
_publ_section_title
;
 Solvatomorphic diversity dictates the stability and solubility of
 metal-organic polyhedra.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2589
_journal_page_last               2599
_journal_paper_doi               10.1039/d4sc05037a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C48 H30 Mo6 N6 O36), 6(C4 H12 N)'
_chemical_formula_sum            'C120 H132 Mo12 N18 O72'
_chemical_formula_weight         4129.71
_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             2024-11-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-17 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                84.010(2)
_cell_angle_beta                 86.075(3)
_cell_angle_gamma                80.923(2)
_cell_formula_units_Z            2
_cell_length_a                   18.9295(7)
_cell_length_b                   20.8274(3)
_cell_length_c                   31.7770(8)
_cell_measurement_reflns_used    27494
_cell_measurement_temperature    151(1)
_cell_measurement_theta_max      73.2870
_cell_measurement_theta_min      2.6980
_cell_volume                     12286.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      151(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -76.00  -7.00   1.00    6.00    --  -47.01  93.00-165.00   69
  2  \w    -12.00  74.00   1.00    6.00    --   47.01 -93.00  83.00   86
  3  \w    -77.00 -51.00   1.00   20.00    --  -86.25  93.00-165.00   26
  4  \w   -126.00-100.00   1.00   20.00    --  -86.25 -93.00  83.00   26
  5  \w     55.00  82.00   1.00   20.00    --  104.22 -93.00  83.00   27
  6  \w    113.00 172.00   1.00   20.00    --  104.22  93.00-165.00   59
  7  \w    -17.00  19.00   1.00    6.00    --   14.00  96.00  94.99   36
  8  \w    -92.00 -41.00   1.00    6.00    --  -18.00 166.00  69.38   51
  9  \w    -16.00  16.00   1.00    6.00    --   18.00 100.00  50.80   32
 10  \w    -16.00  12.00   1.00    6.00    --   18.00 102.00-169.24   28
 11  \w     -9.00  21.00   1.00    6.00    --   22.00  96.00 -37.49   30
 12  \w      2.00  27.00   1.00    6.00    --   30.00  88.00 -92.58   25
 13  \w    -43.00 -16.00   1.00    6.00    --  -38.00 -76.00  63.64   27
 14  \w    -41.00 -15.00   1.00    6.00    --  -38.00 -77.00 -40.84   26
 15  \w     16.00  41.00   1.00    6.00    --   38.00  75.00  -6.33   25
 16  \w     15.00  40.00   1.00    6.00    --   38.00  77.00-137.23   25
 17  \w     17.00  43.00   1.00    6.00    --   38.00  76.00  87.35   26
 18  \w     17.00  42.00   1.00    6.00    --   38.00  76.00-101.97   25
 19  \w     -6.00  22.00   1.00    6.00    --  -47.01  93.00-165.00   28
 20  \w     35.00  95.00   1.00    6.00    --   47.01-125.00-150.00   60
 21  \w     36.00  67.00   1.00    6.00    --   54.00  69.00 157.37   31
 22  \w     35.00  64.00   1.00    6.00    --   54.00  69.00  30.35   29
 23  \w     35.00  61.00   1.00    6.00    --   54.00  69.00  64.05   26
 24  \w     36.00  80.00   1.00    6.00    --   54.00  67.00 -10.81   44
 25  \w     71.00 124.00   1.00    6.00    --   54.00  69.00 157.37   53
 26  \w     95.00 122.00   1.00    6.00    --   54.00  69.00  64.05   27
 27  \w     66.00  93.00   1.00    6.00    --   54.00  69.00  30.35   27
 28  \w     92.00 119.00   1.00    6.00    --   58.00  68.00-168.58   27
 29  \w     39.00  65.00   1.00    6.00    --   58.00  68.00-168.58   26
 30  \w     41.00 101.00   1.00    6.00    --   58.00  67.00 123.83   60
 31  \w     39.00  69.00   1.00    6.00    --   58.00  68.00 -86.91   30
 32  \w     43.00  70.00   1.00    6.00    --   62.00  68.00  90.84   27
 33  \w     99.00 126.00   1.00    6.00    --   62.00  68.00-131.44   27
 34  \w     43.00  80.00   1.00    6.00    --   62.00  68.00-160.15   37
 35  \w     43.00  86.00   1.00    6.00    --   62.00  69.00  26.99   43
 36  \w     80.00 107.00   1.00    6.00    --   62.00  69.00 -39.53   27
 37  \w     43.00  81.00   1.00    6.00    --   62.00  68.00-131.44   38
 38  \w     43.00  70.00   1.00    6.00    --   62.00  69.00 136.91   27
 39  \w     43.00  69.00   1.00    6.00    --   62.00  69.00 -39.53   26
 40  \w     43.00  74.00   1.00    6.00    --   62.00  69.00  65.56   31
 41  \w     43.00  72.00   1.00    6.00    --   62.00  69.00 -74.59   29
 42  \w    -75.00 -48.00   1.00    6.00    --  -66.00 -65.00 146.76   27
 43  \w   -138.00-112.00   1.00    6.00    --  -66.00 -65.00 146.76   26
 44  \w    -74.00 -47.00   1.00    6.00    --  -66.00 -68.00-148.74   27
 45  \w     47.00  73.00   1.00    6.00    --   66.00  68.00 -23.19   26
 46  \w     55.00  90.00   1.00    6.00    --   74.00  69.00 136.55   35
 47  \w     55.00  81.00   1.00    6.00    --   74.00  69.00 -21.28   26
 48  \w    -89.00 -54.00   1.00   20.00    --  -74.00 -69.00 -14.52   35
 49  \w    -80.00 -54.00   1.00   20.00    --  -74.00 -69.00-105.45   26
 50  \w    -81.00 -54.00   1.00   20.00    --  -74.00 -69.00 148.30   27
 51  \w    -82.00 -55.00   1.00   20.00    --  -74.00 -69.00 130.21   27
 52  \w    -84.00 -54.00   1.00   20.00    --  -74.00 -69.00  80.94   30
 53  \w    -81.00 -54.00   1.00   20.00    --  -74.00 -69.00 -91.46   27
 54  \w    -80.00 -55.00   1.00   20.00    --  -74.00 -67.00  23.02   25
 55  \w    -84.00 -58.00   1.00   20.00    --  -78.00 -69.00  54.77   26
 56  \w    -86.00 -60.00   1.00   20.00    --  -78.00 -64.00-171.01   26
 57  \w    -93.00 -67.00   1.00   20.00    --  -86.25 -68.00 -42.01   26
 58  \w    -95.00 -69.00   1.00   20.00    --  -86.25 -62.00-176.75   26
 59  \w    -92.00 -67.00   1.00   20.00    --  -86.25 -67.00 -70.82   25
 60  \w   -137.00-111.00   1.00   20.00    --  -86.25 -67.00 -70.82   26
 61  \w    -92.00 -67.00   1.00   20.00    --  -86.25 -67.00 171.56   25
 62  \w    -93.00 -67.00   1.00   20.00    --  -86.25 -68.00  95.45   26
 63  \w    -96.00 -67.00   1.00   20.00    --  -86.25 -68.00  87.86   29
 64  \w   -116.00 -68.00   1.00   20.00    --  -86.25 -66.00  76.13   48
 65  \w    -97.00 -70.00   1.00   20.00    --  -86.25 -61.00 -90.00   27
 66  \w   -147.00-121.00   1.00   20.00    --  -86.25 -63.00-147.61   26
 67  \w   -100.00 -68.00   1.00   20.00    --  -86.25 -66.00 -23.03   32
 68  \w   -144.00-118.00   1.00   20.00    --  -86.25 -64.00  14.09   26
 69  \w   -158.00-109.00   1.00   20.00    --  -86.25 -68.00  54.20   49
 70  \w    -95.00 -69.00   1.00   20.00    --  -86.25 -64.00  14.09   26
 71  \w    -94.00 -67.00   1.00   20.00    --  -86.25 -68.00  27.47   27
 72  \w    -97.00 -67.00   1.00   20.00    --  -86.25 -68.00  54.20   30
 73  \w    -94.00 -67.00   1.00   20.00    --  -86.25 -67.00-108.49   27
 74  \w   -158.00-107.00   1.00   20.00    --  -86.25 -67.00-108.49   51
 75  \w   -156.00 -69.00   1.00   20.00    --  -86.25 -63.00 118.38   87
 76  \w    -96.00 -69.00   1.00   20.00    --  -86.25 -63.00-147.61   27
 77  \w   -157.00-131.00   1.00   20.00    --  -86.25 -67.00 171.56   26
 78  \w    -95.00 -69.00   1.00   20.00    --  -86.25 -64.00 -32.83   26
 79  \w   -148.00-121.00   1.00   20.00    --  -86.25 -64.00 -32.83   27
 80  \w    -96.00 -67.00   1.00   20.00    --  -86.25 -68.00-132.66   29
 81  \w   -154.00-128.00   1.00   20.00    --  -86.25 -68.00-132.66   26
 82  \w    -93.00 -68.00   1.00   20.00    --  -86.25 -66.00-121.21   25
 83  \w   -155.00-118.00   1.00   20.00    --  -86.25 -66.00-121.21   37
 84  \w    -93.00 -68.00   1.00   20.00    --  -86.25 -66.00  -6.81   25
 85  \w   -139.00-105.00   1.00   20.00    --  -86.25 -66.00  -6.81   34
 86  \w    -93.00 -67.00   1.00   20.00    --  -86.25 -68.00 153.80   26
 87  \w     91.00 123.00   1.00   20.00    --  104.22  61.00 150.00   32
 88  \w     92.00 159.00   1.00   20.00    --  104.22  45.00   0.00   67
 89  \w     39.00 106.00   1.00   20.00    --  104.22 -94.00-180.00   67
 90  \w     32.00  71.00   1.00   20.00    --  104.22 -61.00 150.00   39
 91  \w     86.00 173.00   1.00   20.00    --  104.22  77.00  60.00   87
 92  \w     32.00  93.00   1.00   20.00    --  104.22 -77.00  90.00   61
 93  \w     88.00 119.00   1.00   20.00    --  104.22  61.00-180.00   31
 94  \w     86.00 170.00   1.00   20.00    --  104.22  77.00  30.00   84
 95  \w    139.00 177.00   1.00   20.00    --  104.22  77.00 -60.00   38
 96  \w    126.00 157.00   1.00   20.00    --  104.22  61.00-120.00   31
 97  \w     88.00 120.00   1.00   20.00    --  104.22  61.00-120.00   32
 98  \w     33.00 104.00   1.00   20.00    --  104.22 -94.00  30.00   71
 99  \w     86.00 125.00   1.00   20.00    --  104.22  77.00 -60.00   39
100  \w    126.00 175.00   1.00   20.00    --  104.22  77.00 120.00   49
101  \w     32.00  90.00   1.00   20.00    --  104.22 -77.00-120.00   58
102  \w     85.00 115.00   1.00   20.00    --  104.22  77.00 120.00   30
103  \w    148.00 177.00   1.00   20.00    --  104.22  61.00-150.00   29
104  \w     89.00 125.00   1.00   20.00    --  104.22  61.00-150.00   36
105  \w     70.00 106.00   1.00   20.00    --  104.22 -94.00 -30.00   36
106  \w     85.00 168.00   1.00   20.00    --  104.22  77.00   0.00   83
107  \w     33.00  58.00   1.00   20.00    --  104.22 -94.00 -30.00   25
108  \w     94.00 175.00   1.00   20.00    --  104.22  45.00 -60.00   81
109  \w     89.00 177.00   1.00   20.00    --  104.22  61.00 -90.00   88
110  \w     36.00 106.00   1.00   20.00    --  104.22 -94.00-120.00   70
111  \w     42.00 105.00   1.00   20.00    --  104.22 -94.00 -60.00   63
112  \w     69.00 132.00   1.00   20.00    --  104.22 -88.00  53.94   63
113  \w     36.00  96.00   1.00   20.00    --  104.22-125.00  30.00   60
114  \w     88.00 177.00   1.00   20.00    --  104.22  61.00  90.00   89
115  \w    129.00 176.00   1.00   20.00    --  104.22  61.00 150.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0554291000
_diffrn_orient_matrix_UB_12      -0.0170053000
_diffrn_orient_matrix_UB_13      0.0343034000
_diffrn_orient_matrix_UB_21      0.0545969000
_diffrn_orient_matrix_UB_22      0.0330079000
_diffrn_orient_matrix_UB_23      -0.0294367000
_diffrn_orient_matrix_UB_31      -0.0275383000
_diffrn_orient_matrix_UB_32      0.0654468000
_diffrn_orient_matrix_UB_33      0.0184298000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            81532
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.158
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       plate
_exptl_crystal_F_000             4116
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.315
_refine_diff_density_min         -6.082
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1706
_refine_ls_number_reflns         81532
_refine_ls_number_restraints     826
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.2006
_refine_ls_R_factor_gt           0.1516
_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^)+(0.1821P)^2^+268.2037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3612
_refine_ls_wR_factor_ref         0.4018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                54813
_reflns_number_total             81532
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.9848\% 
around [0.71 -0.00 0.71] (reciprocal) or [0.93 -0.18 0.31] (direct)
;
_cod_data_source_file            d4sc05037a2.cif
_cod_data_source_block           beaver-109
_cod_depositor_comments
'Adding full bibliography for 1573437--1573441.cif.'
_cod_database_code               1573439
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C120 H132 Mo12 N18 O72'
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.615
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4960(15)
 0.5040(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C6S-C5S
 1.6 with sigma of 0.02
 N1S-C21S
 2.4 with sigma of 0.04
 C21S-C22S \\sim C23S-C24S
 with sigma of 0.02
 C23S-N1S \\sim N1S-C22S
 with sigma of 0.02
 C11S-C12S \\sim C10S-C9S
 with sigma of 0.02
 C19S-N2S \\sim N2S-C18S
 with sigma of 0.02
 C20S-C19S \\sim C18S-C17S
 with sigma of 0.02
 C10S-N4S \\sim N4S-C11S
 with sigma of 0.02
4. Rigid bond restraints
 C20, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C50, C54, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C9S) \\sim Ueq, Uanis(N4S) \\sim Ueq, Uanis(C11S) \\sim Ueq, Uanis(C10S)
\\sim Ueq, Uanis(C12S) \\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C6S) \\sim Ueq,
Uanis(C8S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(N5S) \\sim Ueq, Uanis(C2S)
\\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(C21S) \\sim Ueq,
Uanis(N1S) \\sim Ueq, Uanis(C23S) \\sim Ueq, Uanis(C22S) \\sim Ueq, Uanis(C24S)
\\sim Ueq, Uanis(C16S) \\sim Ueq, Uanis(N3S) \\sim Ueq, Uanis(C14S) \\sim Ueq,
Uanis(C15S) \\sim Ueq, Uanis(C13S) \\sim Ueq, Uanis(C17S) \\sim Ueq,
Uanis(C19S) \\sim Ueq, Uanis(N2S) \\sim Ueq, Uanis(C20S) \\sim Ueq, Uanis(N8)
\\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O39) \\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(O37) \\sim Ueq, Uanis(O38)
\\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.0005 and sigma for terminal
atoms of 0.001
Uanis(N1) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O22) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O8) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(O8) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(C57)
\\sim Ueq: with sigma of 0.00005 and sigma for terminal atoms of 0.0001
Uanis(C3) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.0005 and sigma for terminal
atoms of 0.001
Uanis(N6S) \\sim Ueq, Uanis(C7S) \\sim Ueq, Uanis(C18S) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(N11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O38) = Uanis(O37)
Uanis(N5S) = Uanis(N4S) = Uanis(N3S) = Uanis(N1S)
Uanis(O49) = Uanis(O39)
Uanis(C5S) = Uanis(C8S)
Uanis(C56) = Uanis(C57)
Uanis(O8) = Uanis(O7)
Uanis(C56) = Uanis(C57) = Uanis(C73) = Uanis(C81) = Uanis(C8) = Uanis(C33) =
Uanis(C25)
Uanis(O8) = Uanis(O7) = Uanis(O29) = Uanis(O28) = Uanis(O16) = Uanis(O17) =
Uanis(O67) = Uanis(O66) = Uanis(O43) = Uanis(O42) = Uanis(O59) = Uanis(O58)
Uanis(C88) = Uanis(C81) = Uanis(C65) = Uanis(C96) = Uanis(C72) = Uanis(C89) =
Uanis(C9) = Uanis(C16) = Uanis(C17) = Uanis(C24) = Uanis(C48) = Uanis(C41)
Uanis(C39) = Uanis(C7) = Uanis(C27) = Uanis(C23) = Uanis(C15)
Uanis(O33) = Uanis(O5) = Uanis(O11) = Uanis(O13)
Uanis(C18) = Uanis(C22) = Uanis(C42) = Uanis(C46) = Uanis(C10) = Uanis(C14)
Uanis(O68) = Uanis(O65)
Uanis(C62) = Uanis(C54) = Uanis(C78)
6. Rigid body (RIGU) restrains
 C50, C51, C52, C53, C54, C55, N7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3, C4, C5, C6, C7, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C18, C19, C20, C21, C22, C23, C24, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C74, C75, C76, C77, C78, C79, N11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C34, C35, C36, C37, C38, C39, N6, O30, O32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27, C28, C29, C30, C31, N5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C90, C91, C92, C93, C94, C95, N8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81, C82, C83, C84, C85, C86, C87, N12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, C67, C68, C69, C70, C71, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), N5S(H5SA,H5SB), C6S(H6SA,H6SB), C7S(H7SA,
 H7SB), N6S(H6SC,H6SD), C10S(H10C,H10D), C11S(H11C,H11D), N4S(H4SD,H4SE),
 C14S(H14A,H14B), C15S(H15A,H15B), N3S(H3SC,H3SD), C18S(H18A,H18B), C19S(H19A,
 H19B), N2S(H2SC,H2SD), C22S(H22A,H22B), C23S(H23A,H23B), N1S(H1SD,H1SE)
7.b Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC), C5S(H5SC,H5SD,H5SE), C8S(H8SA,H8SB,
 H8SC), C9S(H9SA,H9SB,H9SC), C12S(H12C,H12D,H12E), C13S(H13A,H13B,H13C),
 C16S(H16A,H16B,H16C), C17S(H17A,H17B,H17C), C20S(H20A,H20B,H20C), C21S(H21A,
 H21B,H21C), C24S(H24A,H24B,H24C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C13(H13), C15(H15), C19(H19), C21(H21),
 C23(H23), C27(H27), C29(H29), C31(H31), C35(H35), C37(H37), C39(H39), C43(H43),
  C45(H45), C47(H47), C51(H51), C53(H53), C55(H55), C59(H59), C61(H61),
 C63(H63), C67(H67), C69(H69), C71(H71), C75(H75), C77(H77), C79(H79), C83(H83),
  C85(H85), C87(H87), C91(H91), C93(H93), C95(H95)
7.d X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B),
 N7(H7A,H7B), N8(H8A,H8B), N9(H9A,H9B), N10(H10A,H10B), N11(H11A,H11B),
 N12(H12A,H12B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              68896
_shelx_hkl_checksum              98149
_shelx_fab_checksum              80041
_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 2.041
_oxdiff_exptl_absorpt_empirical_full_min 0.639
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2