Non-covalent allosteric regulation of capsule catalysis
Martí-Centelles, Vicente; Spicer, Rebecca L.; Lusby, Paul J.; Chemical Science 11 (2020) 3236–3240; doi:10.1039/D0SC00341G

data_1557430
_publ_section_title
;
 Non-covalent allosteric regulation of capsule catalysis
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              3236
_journal_page_last               3240
_journal_paper_doi               10.1039/D0SC00341G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'C76 H44 N12 Pd2, 2(C Cl2), 4(C32 H12 B F24), C22 H12 O2'
_chemical_formula_sum            'C228 H104 B4 Cl4 F96 N12 O2 Pd2'
_chemical_formula_weight         5265.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-01-18 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.163(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.6116(6)
_cell_length_b                   14.3027(2)
_cell_length_c                   43.1791(9)
_cell_measurement_reflns_used    54191
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.5690
_cell_measurement_theta_min      3.2670
_cell_volume                     23831.1(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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   -122.00  -6.00   1.00    8.00    --  -43.17 -19.00  90.00  116
  2  \w   -116.00 -21.00   1.00    8.00    --  -43.17 -38.00  30.00   95
  3  \w    -96.00  -2.00   1.00    8.00    --  -43.17 125.00-180.00   94
  4  \w     23.00  98.00   1.00    8.00    --   43.17-125.00-180.00   75
  5  \w      1.00  83.00   1.00    8.00    --   43.17 -99.00   0.00   82
  6  \w     85.00 178.00   1.00   25.00    --  111.00  54.00 -44.27   93
  7  \w     87.00 178.00   1.00   25.00    --  111.00  30.00  90.00   91
  8  \w     40.00 135.00   1.00   25.00    --  111.00 -45.00 -90.00   95
  9  \w     87.00 178.00   1.00   25.00    --  111.00  30.00  30.00   91
 10  \w     39.00 121.00   1.00   25.00    --  111.00-125.00 150.00   82
 11  \w     37.00 142.00   1.00   25.00    --  111.00 -77.00  60.00  105
 12  \w     39.00 121.00   1.00   25.00    --  111.00-125.00 -30.00   82
 13  \w     41.00 139.00   1.00   25.00    --  111.00 -61.00  60.00   98
 14  \w     30.00 109.00   1.00   25.00    --  111.00 -94.00-180.00   79
 15  \w     87.00 178.00   1.00   25.00    --  111.00  30.00   0.00   91
 16  \w     39.00 121.00   1.00   25.00    --  111.00-125.00 120.00   82
 17  \w     39.00 121.00   1.00   25.00    --  111.00-125.00  60.00   82
 18  \w     87.00 178.00   1.00   25.00    --  111.00  30.00 -90.00   91
 19  \w     30.00 109.00   1.00   25.00    --  111.00 -94.00-120.00   79
 20  \w     87.00 178.00   1.00   25.00    --  111.00  45.00 120.00   91
 21  \w     37.00 142.00   1.00   25.00    --  111.00 -77.00 -60.00  105
 22  \w     41.00 139.00   1.00   25.00    --  111.00 -61.00-180.00   98
 23  \w     40.00 135.00   1.00   25.00    --  111.00 -45.00 150.00   95
 24  \w     39.00 121.00   1.00   25.00    --  111.00-125.00-120.00   82
 25  \w     40.00 125.00   1.00   25.00    --  111.00-131.00-170.23   85
 26  \w   -113.00 -17.00   1.00    8.00    --  -43.17 -57.00 -30.00   96
 27  \w   -117.00 -12.00   1.00    8.00    --  -43.17 -77.00 -90.00  105
 28  \w     12.00  99.00   1.00    8.00    --   43.17  77.00-180.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0115809000
_diffrn_orient_matrix_UB_12      -0.0232509000
_diffrn_orient_matrix_UB_13      -0.0366530000
_diffrn_orient_matrix_UB_21      -0.0239266000
_diffrn_orient_matrix_UB_22      0.0862251000
_diffrn_orient_matrix_UB_23      -0.0069770000
_diffrn_orient_matrix_UB_31      0.0297860000
_diffrn_orient_matrix_UB_32      0.0602340000
_diffrn_orient_matrix_UB_33      -0.0041798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            189819
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.548
_diffrn_reflns_theta_min         3.295
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.796
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1237 before and 0.0994 after correction.
The Ratio of minimum to maximum transmission is 0.4483.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       plate
_exptl_crystal_F_000             10464
_exptl_crystal_size_max          0.509
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1790
_refine_ls_number_reflns         24792
_refine_ls_number_restraints     728
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+156.0316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2484
_refine_ls_wR_factor_ref         0.2569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21578
_reflns_number_total             24792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00341g2.cif
_cod_data_source_block           pl16016_sq
_cod_depositor_comments
;Adding full bibliography for 1557430.cif.

 Adding full bibliography for 1557430.cif.
;
_cod_database_code               1557430
_chemical_oxdiff_formula         'C230 H108 F96 N8 O2 Pd2 B4'
_chemical_oxdiff_usercomment     '@ 120 K VMC503'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C043-C74A = C78A-C043 = C75A-C74A = C76A-C75A = C76A-C77A = C78A-C77A
 1.38 with sigma of 0.01
 C78A-C80A
 1.51 with sigma of 0.01
 C76A-C79A
 1.51 with sigma of 0.01
 F22A-C80A
 1.35 with sigma of 0.01
 C80A-F23A
 1.35 with sigma of 0.01
 C80A-F24A
 1.35 with sigma of 0.01
 C79A-F20A
 1.35 with sigma of 0.01
 C79A-F21A
 1.35 with sigma of 0.01
 C79A-F19A
 1.35 with sigma of 0.01
 C66A-C71A
 1.4 with sigma of 0.01
 C66A-C67A
 1.4 with sigma of 0.01
 C70A-C71A
 1.4 with sigma of 0.01
 C67A-C68A
 1.4 with sigma of 0.01
 C68A-C69A
 1.4 with sigma of 0.01
 C70A-C69A
 1.4 with sigma of 0.01
 C68A-C72A
 1.51 with sigma of 0.01
 C73A-C70A
 1.51 with sigma of 0.01
 F7-C64
 1.35 with sigma of 0.01
 C64-F8
 1.35 with sigma of 0.01
 C64-F9
 1.35 with sigma of 0.01
 F1-F2
 2.1 with sigma of 0.01
 F1-F3
 2.1 with sigma of 0.01
 F3-F2
 2.1 with sigma of 0.01
 F8-F7
 2.1 with sigma of 0.01
 F8-F9
 2.1 with sigma of 0.01
 F7-F9
 2.1 with sigma of 0.01
 F11-F10
 2.1 with sigma of 0.01
 F11-F12
 2.1 with sigma of 0.01
 F12-F10
 2.1 with sigma of 0.01
 F22A-F23A
 2.1 with sigma of 0.01
 F22A-F24A
 2.1 with sigma of 0.01
 F23A-F24A
 2.1 with sigma of 0.01
 F20A-F19A
 2.1 with sigma of 0.01
 F20A-F21A
 2.1 with sigma of 0.01
 F21A-F19A
 2.1 with sigma of 0.01
 C73A-F18A
 1.35 with sigma of 0.01
 C73A-F17A
 1.35 with sigma of 0.01
 C73A-F16A
 1.35 with sigma of 0.01
 F18A-F17A
 2.1 with sigma of 0.01
 F18A-F16A
 2.1 with sigma of 0.01
 F16A-F17A
 2.1 with sigma of 0.01
 C72A-F13A
 1.35 with sigma of 0.01
 C72A-F15A
 1.35 with sigma of 0.01
 C72A-F14A
 1.35 with sigma of 0.01
 F13A-F15A
 2.1 with sigma of 0.01
 F13A-F14A
 2.1 with sigma of 0.01
 F15A-F14A
 2.1 with sigma of 0.01
 C66B-C71B
 1.4 with sigma of 0.01
 C71B-C70B
 1.4 with sigma of 0.01
 C70B-C69B
 1.4 with sigma of 0.01
 C69B-C68B
 1.4 with sigma of 0.01
 C68B-C67B
 1.4 with sigma of 0.01
 C72B-F13B
 1.35 with sigma of 0.01
 C72B-F15B
 1.35 with sigma of 0.01
 C72B-F14B
 1.35 with sigma of 0.01
 C73B-F17B
 1.35 with sigma of 0.01
 C73B-F16B
 1.35 with sigma of 0.01
 C73B-F18B
 1.35 with sigma of 0.01
 F13B-F14B
 2.1 with sigma of 0.01
 F13B-F15B
 2.1 with sigma of 0.01
 F15B-F14B
 2.1 with sigma of 0.01
 F17B-F16B
 2.1 with sigma of 0.01
 F16B-F18B
 2.1 with sigma of 0.01
 F18B-F17B
 2.1 with sigma of 0.01
 C74B-C75B
 1.4 with sigma of 0.01
 C75B-C76B
 1.4 with sigma of 0.01
 C76B-C77B
 1.4 with sigma of 0.01
 C77B-C78B
 1.4 with sigma of 0.01
 C78B-C79B
 1.4 with sigma of 0.01
 C79B-C74B
 1.4 with sigma of 0.01
 C80B-F19B
 1.35 with sigma of 0.01
 C80B-F20B
 1.35 with sigma of 0.01
 C80B-F21B
 1.35 with sigma of 0.01
 C81B-F24B
 1.35 with sigma of 0.01
 C81B-F23B
 1.35 with sigma of 0.01
 C81B-F22B
 1.35 with sigma of 0.01
 F19B-F20B
 2.1 with sigma of 0.01
 F19B-F21B
 2.1 with sigma of 0.01
 F21B-F20B
 2.1 with sigma of 0.01
 F22B-F23B
 2.1 with sigma of 0.01
 F22B-F24B
 2.1 with sigma of 0.01
 F24B-F23B
 2.1 with sigma of 0.01
 C12B-C11B
 1.39 with sigma of 0.01
 C8B-C9B
 1.39 with sigma of 0.01
 C9B-C10B
 1.39 with sigma of 0.01
 C11B-C10B
 1.39 with sigma of 0.01
 C12A-C11A
 1.39 with sigma of 0.01
 C11A-C10A
 1.39 with sigma of 0.01
 C10A-C9A
 1.39 with sigma of 0.01
 C9A-C8A
 1.39 with sigma of 0.01
 C112-F48A
 1.35 with sigma of 0.01
 F46A-C112
 1.35 with sigma of 0.01
 C112-F47A
 1.35 with sigma of 0.01
 F47B-C112
 1.35 with sigma of 0.01
 C112-F46B
 1.35 with sigma of 0.01
 F48B-C112
 1.35 with sigma of 0.01
 C67A-C69A
 2.4 with sigma of 0.01
 C68A-C70A
 2.4 with sigma of 0.01
 C69A-C71A
 2.4 with sigma of 0.01
 C70A-C66A
 2.4 with sigma of 0.01
 C71A-C67A
 2.4 with sigma of 0.01
3. Restrained planarity
 N0AA, C8B, C9B, C10B, C11B, C12B
 with sigma of 0.01
 C8A, C9A, C10A, C11B, C12A
 with sigma of 0.01
 N2A, C8A, C9A, C10A, C11B, C12A
 with sigma of 0.01
 N2A, C8A, C9A, C10A, C12A
 with sigma of 0.01
 N2A, C8A, C9A, C10A, C11A, C12A
 with sigma of 0.01
 C66A, C67A, C68A, C69A, C70A, C71A
 with sigma of 0.01
 C66B, C67B, C68B, C69B, C70B, C71B
 with sigma of 0.1
 C74B, C75B, C76B, C77B, C78B, C79B
 with sigma of 0.01
4. Rigid bond restraints
 C10A, C12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10A, C11A, C12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10B, C11B, C12B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66A, C67A, C68A, C69A, C70A, C71A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66A, C67A, C68A, C69A, C70A, C71A, C72A, C73A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C043, C74A, C75A, C76A, C77A, C78A, C79A, C80A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F1, F2, F3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F7, F8, F9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F10, F11, F12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F22A, F23A, F24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F19A, F20A, F21A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F13A, F14A, F15A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F16A, F17A, F18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F1, F2, F3, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
F13A \\sim F14A \\sim F15A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
F16A \\sim F17A \\sim F18A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C74B \\sim C75B \\sim C76B \\sim C77B \\sim C78B \\sim C79B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
F1 \\sim F2 \\sim F3 \\sim C56: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12B) \\sim Ueq, Uanis(N0AA) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B)
\\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C12A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C66A) \\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(C68A) \\sim Ueq,
Uanis(C69A) \\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66A) \\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(C68A) \\sim Ueq,
Uanis(C69A) \\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq,
Uanis(C73A) \\sim Ueq, Uanis(C72A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C74A) \\sim Ueq, Uanis(C75A) \\sim Ueq, Uanis(C76A) \\sim Ueq,
Uanis(C77A) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C043) \\sim Ueq,
Uanis(C79A) \\sim Ueq, Uanis(C80A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F3) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F11) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F22A) \\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F21A) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F19A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F13A) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F14A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F17A) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F16A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66B) \\sim Ueq, Uanis(C67B) \\sim Ueq, Uanis(C68B) \\sim Ueq,
Uanis(C69B) \\sim Ueq, Uanis(C70B) \\sim Ueq, Uanis(C71B) \\sim Ueq,
Uanis(C73B) \\sim Ueq, Uanis(C72B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F13B) \\sim Ueq, Uanis(F14B) \\sim Ueq, Uanis(F15B) \\sim Ueq,
Uanis(F16B) \\sim Ueq, Uanis(F17B) \\sim Ueq, Uanis(F18B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C79B) \\sim Ueq, Uanis(C74B) \\sim Ueq, Uanis(C75B) \\sim Ueq,
Uanis(C76B) \\sim Ueq, Uanis(C77B) \\sim Ueq, Uanis(C78B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F20B) \\sim Ueq, Uanis(F19B) \\sim Ueq, Uanis(F21B) \\sim Ueq,
Uanis(C80B) \\sim Ueq, Uanis(C81B) \\sim Ueq, Uanis(F24B) \\sim Ueq,
Uanis(F23B) \\sim Ueq, Uanis(F22B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F48B) \\sim Ueq, Uanis(F48A) \\sim Ueq, Uanis(F47B) \\sim Ueq,
Uanis(F47A) \\sim Ueq, Uanis(F46B) \\sim Ueq, Uanis(F46A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F14A) = Uanis(F13A) = Uanis(F15A)
Uanis(F16A) = Uanis(F17A) = Uanis(F18A)
Uanis(F13B) = Uanis(F14B) = Uanis(F15B)
Uanis(F16B) = Uanis(F17B) = Uanis(F18B)
Uanis(C79B) = Uanis(C74B) = Uanis(C75B) = Uanis(C76B) = Uanis(C77B) =
Uanis(C78B)
Uanis(F20B) = Uanis(F19B) = Uanis(F21B)
Uanis(F22B) = Uanis(F23B) = Uanis(F24B)
Uanis(C74B) = Uanis(C75B) = Uanis(C76B) = Uanis(C77B) = Uanis(C78B) =
Uanis(C79B) = Uanis(C81B) = Uanis(C80B)
6. Others
 Sof(N2A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=
 Sof(C12A)=1-FVAR(1)
 Sof(N0AA)=Sof(C8B)=Sof(C9B)=Sof(H13)=Sof(C10B)=Sof(H27)=Sof(C11B)=Sof(H6AA)=
 Sof(C12B)=FVAR(1)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(F16B)=Sof(F17B)=Sof(F18B)=Sof(C66B)=
 Sof(C67B)=Sof(H5AA)=Sof(C68B)=Sof(C69B)=Sof(H26)=Sof(C70B)=Sof(C71B)=Sof(H16)=
 Sof(C72B)=Sof(C73B)=1-FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=Sof(C66A)=
 Sof(C67A)=Sof(H10)=Sof(C68A)=Sof(C69A)=Sof(H44)=Sof(C70A)=Sof(C71A)=Sof(H2AA)=
 Sof(C72A)=Sof(C73A)=FVAR(2)
 Sof(F19B)=Sof(F20B)=Sof(F21B)=Sof(F22B)=Sof(F23B)=Sof(F24B)=Sof(C74B)=
 Sof(C75B)=Sof(H75B)=Sof(C76B)=Sof(C77B)=Sof(H77B)=Sof(C78B)=Sof(C79B)=
 Sof(H79B)=Sof(C80B)=Sof(C81B)=1-FVAR(3)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(C043)=
 Sof(H043)=Sof(C74A)=Sof(C75A)=Sof(H04J)=Sof(C76A)=Sof(C77A)=Sof(H049)=
 Sof(C78A)=Sof(C79A)=Sof(C80A)=FVAR(3)
 Sof(F46A)=Sof(F47A)=Sof(F48A)=1-FVAR(4)
 Sof(F46B)=Sof(F47B)=Sof(F48B)=FVAR(4)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C16(H16A), C17(H17), C18(H18), C19(H19),
 C20(H20), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C35(H35),
  C36(H36), C37(H37), C38(H38), C51(H51), C53(H53), C55(H55), C59(H59),
 C61(H61), C63(H63), C82(H82), C84(H84), C86(H86), C90(H90), C92(H92), C94(H94),
  C98(H98), C100(H100), C102(H102), C106(H106), C108(H108), C110(H110),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C9A(H9A), C9B(H13),
  C10A(H10A), C10B(H27), C11A(H11A), C11B(H6AA), C043(H043), C67A(H10),
 C67B(H5AA), C69A(H44), C69B(H26), C71A(H2AA), C71B(H16), C75A(H04J),
 C75B(H75B), C77A(H049), C77B(H77B), C79B(H79B)
;
_shelx_res_checksum              10150
_shelx_fab_checksum              85298
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'