Aurophilicity in Action: Fine-Tuning the Gold(I)-Gold(I) Distance in the Excited State To Modulate the Emission in a Series of Dinuclear Homoleptic Gold(I)-NHC Complexes.
Penney, Alexander A.; Sizov, Vladimir V.; Grachova, Elena V.; Krupenya, Dmitry V.; Gurzhiy, Vladislav V.; Starova, Galina L.; Tunik, Sergey P.; Inorganic chemistry 55 (2016) 4720–4732; doi:10.1021/acs.inorgchem.5b02722

data_4347099
_publ_section_title
;
 Aurophilicity in Action: Fine-Tuning the Gold(I)-Gold(I) Distance in the
 Excited State To Modulate the Emission in a Series of Dinuclear
 Homoleptic Gold(I)-NHC Complexes.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4720
_journal_page_last               4732
_journal_paper_doi               10.1021/acs.inorgchem.5b02722
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C31 H28 Au N4, Br'
_chemical_formula_sum            'C31 H28 Au Br N4'
_chemical_formula_weight         733.45
_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
_audit_creation_date             2015-05-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4911(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.4947(3)
_cell_length_b                   11.11324(13)
_cell_length_c                   21.4714(2)
_cell_measurement_reflns_used    29682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9330
_cell_measurement_theta_min      4.2860
_cell_volume                     6548.52(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -33.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000   30.0000 26

  2 omega  -43.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  150.0000 79

  3 omega    8.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000   30.0000 27

  4 omega  -32.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -90.0000 68

  5 omega   91.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787   38.0000 -120.0000 25

  6 omega    3.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  -99.0000  120.0000 75

  7 omega   22.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787   38.0000 -120.0000 41

  8 omega   99.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -60.0000 78

  9 omega  127.00  171.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   60.0000 44

 10 omega   35.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -93.0000  116.5566 26

 11 omega   68.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   60.0000 39

 12 omega   47.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   90.0000 48

 13 omega   53.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 39

 14 omega   49.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 48

 15 omega   99.00  125.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  120.0000 26

 16 omega   40.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 31

 17 omega   40.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   60.0000 27

 18 omega   88.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -180.0000 40

 19 omega  150.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -180.0000 28

 20 omega   47.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  120.0000 26

 21 omega  113.00  138.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 25

 22 omega   99.00  125.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  120.0000 26

 23 omega   57.00  131.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  150.0000 74

 24 omega   49.00   79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 30

 25 omega   84.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   90.0000 25

 26 omega   64.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -60.0000 25

 27 omega   36.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 40

 28 omega   43.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000    0.0000 56

 29 omega  110.00  138.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   30.0000 28

 30 omega   35.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   30.0000 59

 31 omega   53.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 28

 32 omega   71.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 26

 33 omega   58.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000    0.0000 36

 34 omega   82.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   90.0000 26

 35 omega  107.00  141.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -93.0000  116.5566 34

 36 omega   57.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 25

 37 omega  153.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -120.0000 25

 38 omega  152.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   30.0000 25

 39 omega   84.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  120.0000 25

 40 omega   40.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 26

 41 omega   68.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  120.0000 30

 42 omega   46.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   30.0000 59

 43 omega   77.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -49.0000   64.0014 25

 44 omega  120.00  145.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -150.0000 25

 45 omega   42.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -49.0000   64.0014 26

 46 omega -101.00  -45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000  -30.0000 56

 47 omega -124.00  -95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787 -178.0000  120.0000 29

 48 omega  -42.00  -14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000  -30.0000 28

 49 omega  -69.00  -42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787 -178.0000  120.0000 27

 50 omega  -29.00   32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -30.0000 61

 51 omega   68.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000  -60.0000 26

 52 omega   25.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  -99.0000    0.0000 55

 53 omega   44.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    7.0000   86.0430 31

 54 omega   38.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -31.0000   82.7202 50

 55 omega  128.00  161.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -17.0000   -1.5542 33

 56 omega   51.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 43

 57 omega   35.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 26

 58 omega   88.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 26

 59 omega  119.00  145.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 26

 60 omega   89.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 37

 61 omega   44.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -150.0000 26

 62 omega   64.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -26.0000  -15.9465 26

 63 omega   65.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000    0.0000 26

 64 omega   43.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   30.0000 49

 65 omega   90.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -150.0000 25

 66 omega  137.00  172.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 35

 67 omega  130.00  156.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000    0.0000 26

 68 omega   68.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 35

 69 omega  106.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  120.0000 68

 70 omega   67.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  150.0000 48

 71 omega  143.00  169.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -90.0000 26

 72 omega   36.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -180.0000 26

 73 omega   84.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -180.0000 25

 74 omega  122.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -30.0000 25

 75 omega   85.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 30

 76 omega   58.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  -60.0000 25

 77 omega   88.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 26

 78 omega   43.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 46

 79 omega   48.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 25

 80 omega   54.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 26

 81 omega   96.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 26

 82 omega  139.00  164.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 25

 83 omega   74.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -30.0000 32

 84 omega   50.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 26

 85 omega   35.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   90.0000 26

 86 omega   90.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -30.0000 25

 87 omega   70.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 41

 88 omega   47.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 26

 89 omega   36.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 35

 90 omega   93.00  125.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -90.0000 32

 91 omega  148.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -90.0000 26

 92 omega  110.00  136.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    7.0000   86.0430 26

 93 omega   87.00  113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   90.0000 26

 94 omega   52.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 26

 95 omega   85.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 29

 96 omega   57.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   30.0000 25

 97 omega  122.00  148.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   30.0000 26

 98 omega   80.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -109.0000   94.2653 26

 99 omega  100.00  125.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 25

100 omega  148.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 26

101 omega   84.00  131.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 47

102 omega  116.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000    0.0000 26

103 omega   44.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  120.0000 26

104 omega   52.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -17.0000   -1.5542 31

105 omega   89.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000    0.0000 26

106 omega  108.00  133.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   90.0000 25

107 omega  120.00  154.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -30.0000 34

108 omega   86.00  127.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -135.0000   90.5158 41
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0371210000
_diffrn_orient_matrix_UB_12      -0.0924451000
_diffrn_orient_matrix_UB_13      0.0218370000
_diffrn_orient_matrix_UB_21      -0.0409671000
_diffrn_orient_matrix_UB_22      0.0939014000
_diffrn_orient_matrix_UB_23      -0.0095919000
_diffrn_orient_matrix_UB_31      -0.0097892000
_diffrn_orient_matrix_UB_32      -0.0429989000
_diffrn_orient_matrix_UB_33      -0.0678129000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_min         3.221
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colorless'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The unit cell contains disordered methanol 
molecules which have been treated as a diffuse
contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON.
The total approximate amount of solvent molecules
in the structural model of 6_syn&#x0095;2.5(CH3OH)
have been calculated taking into account the Electron
Count of 406 and a Total Potential Solvent Accessible
Void Volume of 1390.4 e/A3.
;
_refine_diff_density_max         2.151
_refine_diff_density_min         -1.959
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+39.5777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5680
_reflns_number_total             6214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02722_si_002.cif
_cod_data_source_block           Compound_6_syn
_cod_original_cell_volume        6548.53(12)
_cod_database_code               4347099
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 94.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C30) = Uanis(C29) = Uanis(C28) = Uanis(C27) = Uanis(C26) =
Uanis(C26D) = Uanis(C31D) = Uanis(C30D) = Uanis(C29D) = Uanis(C28D) =
Uanis(C27D)
Uanis(Br1B) = Uanis(Br1A)
3. Others
 Sof(H25C)=Sof(H25D)=Sof(C26D)=Sof(C27D)=Sof(H27D)=Sof(C28D)=Sof(H28D)=
 Sof(C29D)=Sof(H29D)=Sof(C30D)=Sof(H30D)=Sof(C31D)=Sof(H31D)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(C31)=Sof(H31)=Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=
 Sof(C28)=Sof(H28)=Sof(C27)=Sof(H27)=Sof(C26)=FVAR(1)
 Sof(Br1B)=1-FVAR(2)
 Sof(Br1A)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C25(H25A,H25B),
 C25(H25C,H25D)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C20(H20), C21(H21), C22(H22), C23(H23), C27D(H27D), C28D(H28D),
 C29D(H29D), C30D(H30D), C31(H31), C30(H30), C29(H29), C28(H28), C27(H27),
 C31D(H31D)
4.c Fitted hexagon refined as free rotating group:
 C31(C30,C29,C28,C27,C26)
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