Chemical and redox non-innocence in low-valent molybdenum β diketonate complexes: novel pathways for CO<sub>2</sub> and CS<sub>2</sub> activation.
Masero, Fabio; Mougel, Victor; Chemical science 15 (2024) 16954–16965; doi:10.1039/d4sc03496a

data_1572646
_publ_section_title
;
 Chemical and redox non-innocence in low-valent molybdenum &#x3b2;
 diketonate complexes: novel pathways for CO<sub>2</sub> and
 CS<sub>2</sub> activation.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              16954
_journal_page_last               16965
_journal_paper_doi               10.1039/d4sc03496a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '1(C60 H108 K4 O12), 0.5(C60 H107.279 K4 O12)'
_chemical_formula_sum            'C90 H161.64 K6 O18'
_chemical_formula_weight         1766.42
_chemical_name_systematic        'potassium pivaloylmethanate'
_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   mixed
_audit_creation_date             2024-05-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-03 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                119.0280(10)
_cell_angle_beta                 90.1910(10)
_cell_angle_gamma                112.3480(10)
_cell_formula_units_Z            4
_cell_length_a                   20.6538(2)
_cell_length_b                   25.2668(2)
_cell_length_c                   25.4854(2)
_cell_measurement_reflns_used    46650
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.8940
_cell_measurement_theta_min      2.2570
_cell_volume                     10461.4(2)
_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 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
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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    -92.00 -41.00   0.50    3.00    --  -49.67 -36.00 121.00  102
  2  \w    -40.00  22.00   0.50    3.00    --  -49.67  36.00 -81.00  124
  3  \w     -2.00  41.00   0.50    3.00    --   49.67 -36.00 121.00   86
  4  \w     48.00  95.00   0.50    3.00    --   49.67  36.00 -81.00   94
  5  \w   -138.00 -91.00   0.50   24.00    --  -90.00 -36.00 121.00   94
  6  \w    108.00 175.00   0.50   24.00    --  111.50  36.00 -81.00  134
  7  \w    -66.00 -40.00   0.50    3.00    --  -49.67  77.00-120.00   52
  8  \w    -23.00  23.00   0.50    3.00    --  -49.67  19.00 -30.00   92
  9  \w   -118.00 -93.00   0.50    3.00    --  -49.67-125.00-120.00   50
 10  \w     -3.00  22.00   0.50    3.00    --  -49.67  77.00-120.00   50
 11  \w   -117.00 -86.00   0.50    3.00    --  -49.67-125.00  60.00   62
 12  \w    -35.00 -10.00   0.50    3.00    --  -49.67  77.00-120.00   50
 13  \w    -21.00  61.00   0.50    3.00    --   49.67 -57.00  90.00  164
 14  \w    -23.00   2.00   0.50    3.00    --   49.67 -19.00 -30.00   50
 15  \w    -66.00 -32.00   0.50   24.00    --  -90.00 125.00 -30.00   68
 16  \w   -138.00 -90.00   0.50   24.00    --  -90.00 -38.00 150.00   96
 17  \w    -65.00 -18.00   0.50   24.00    --  -90.00  57.00 -30.00   94
 18  \w    -57.00 -20.00   0.50   24.00    --  -90.00  57.00-120.00   74
 19  \w   -116.00 -69.00   0.50   24.00    --  -90.00 -77.00-150.00   94
 20  \w   -160.00-120.00   0.50   24.00    --  -90.00 -77.00-150.00   80
 21  \w    -65.00 -18.00   0.50   24.00    --  -90.00  57.00  90.00   94
 22  \w     92.00 175.00   0.50   24.00    --  111.50  77.00  60.00  166
 23  \w     70.00  96.00   0.50   24.00    --  111.50 -99.00  30.00   52
 24  \w     46.00 104.00   0.50   24.00    --  111.50 -77.00  30.00  116
 25  \w     86.00 111.00   0.50   24.00    --  111.50-125.00 -90.00   50
 26  \w     79.00 105.00   0.50   24.00    --  111.50-125.00 150.00   52
 27  \w     44.00  97.00   0.50   24.00    --  111.50 -99.00-120.00  106
 28  \w    109.00 175.00   0.50   24.00    --  111.50  38.00 -30.00  132
 29  \w     43.00  69.00   0.50   24.00    --  111.50-125.00 150.00   52
 30  \w     43.00  69.00   0.50   24.00    --  111.50-125.00 -90.00   52
 31  \w    132.00 177.00   0.50   24.00    --  111.50  38.00   0.00   90
 32  \w     78.00 105.00   0.50   24.00    --  111.50 -99.00  60.00   54
 33  \w     45.00  82.00   0.50   24.00    --  111.50-125.00  60.00   74
 34  \w    135.00 171.00   0.50   24.00    --  111.50  38.00-150.00   72
 35  \w     47.00 100.00   0.50   24.00    --  111.50 -99.00 120.00  106
 36  \w    104.00 129.00   0.50   24.00    --  111.50  38.00-150.00   50
 37  \w     70.00 106.00   0.50   24.00    --  111.50 -99.00 -30.00   72
 38  \w     43.00  92.00   0.50   24.00    --  111.50 -77.00 -60.00   98
 39  \w    131.00 158.00   0.50   24.00    --  111.50  38.00 120.00   54
 40  \w    116.00 166.00   0.50   24.00    --  111.50  19.00  60.00  100
 41  \w     43.00 106.00   0.50   24.00    --  111.50 -99.00 150.00  126
 42  \w    150.00 177.00   0.50   24.00    --  111.50  19.00-120.00   54
 43  \w     78.00 104.00   0.50   24.00    --  111.50 -99.00 -90.00   52
 44  \w     44.00 105.00   0.50   24.00    --  111.50 -99.00   0.00  122
 45  \w     41.00 105.00   0.50   24.00    --  111.50 -77.00-120.00  128
 46  \w     47.00 106.00   0.50   24.00    --  111.50 -99.00-180.00  118
;
_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      0.0746944000
_diffrn_orient_matrix_UB_12      0.0607420000
_diffrn_orient_matrix_UB_13      0.0304834000
_diffrn_orient_matrix_UB_21      -0.0350052000
_diffrn_orient_matrix_UB_22      0.0474054000
_diffrn_orient_matrix_UB_23      0.0107843000
_diffrn_orient_matrix_UB_31      -0.0083831000
_diffrn_orient_matrix_UB_32      0.0084549000
_diffrn_orient_matrix_UB_33      0.0632962000
_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  0.0780
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            142028
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.223
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77490
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       prism
_exptl_crystal_F_000             3839
_exptl_crystal_recrystallization_method
'from thf/npentane at -35 degree Celsius'
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2670
_refine_ls_number_reflns         38218
_refine_ls_number_restraints     3054
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0949
_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^)+(0.1853P)^2^+11.4699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2747
_refine_ls_wR_factor_ref         0.2996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27869
_reflns_number_total             38218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03496a2.cif
_cod_data_source_block           Ktbudiket
_cod_depositor_comments          'Adding full bibliography for 1572646.cif.'
_cod_original_cell_volume        10461.43(19)
_cod_database_code               1572646
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         K8O24C120H216
_chemical_oxdiff_usercomment
'from thf/npentane at -35 degree Celsius. Colorless needle.'
_shelx_estimated_absorpt_t_max   0.816
_shelx_estimated_absorpt_t_min   0.365
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C115-C116 = C116-C121
 1.54 with sigma of 0.02
 C32A-C2H = C2H-C33A
 1.54 with sigma of 0.02
 C122-C123 = C124-C125
 1.53 with sigma of 0.02
 C123-C124
 1.54 with sigma of 0.02
 O32-C161 = O32-C158
 1.44 with sigma of 0.02
 O28-C122 = O28-C125
 1.44 with sigma of 0.02
 C30-C24 = C24-C25
 1.54 with sigma of 0.02
 C1P-C1R = C1P-C1S
 1.55 with sigma of 0.02
 C165-C164 = C163-C162
 1.53 with sigma of 0.02
 C142-C143 = C144-C145
 1.53 with sigma of 0.02
 C143-C144
 1.54 with sigma of 0.02
 C164-C163
 1.54 with sigma of 0.02
 C161-C160 = C159-C158
 1.53 with sigma of 0.02
 C24-C31 = C24-C23
 1.55 with sigma of 0.02
 C171-C174 = C171-C172
 1.55 with sigma of 0.02
 C1O-C1P = C1P-C1Q
 1.54 with sigma of 0.02
 C2X-C2Y = C2Y-C2Z
 1.54 with sigma of 0.02
 C1J-C1K = C1K-C1L
 1.54 with sigma of 0.02
 C160-C159
 1.54 with sigma of 0.02
 C2Y-C177 = C2Y-C178
 1.55 with sigma of 0.02
 O31-C165 = O31-C162
 1.44 with sigma of 0.02
 O35-C142 = O35-C145
 1.44 with sigma of 0.02
 C170-C171 = C171-C176
 1.54 with sigma of 0.02
 C116-C120 = C116-C117
 1.55 with sigma of 0.02
 C1K-C1M = C1K-C1N
 1.55 with sigma of 0.02
 C21A-C2F = C2F-C2G
 1.54 with sigma of 0.02
 C2D-C2E = C2D-C12A
 1.55 with sigma of 0.02
 O26-C129 = O26-C126
 1.44 with sigma of 0.02
 C2H-C29A = C2H-C2I
 1.55 with sigma of 0.02
 O27-C130 = O27-C133
 1.44 with sigma of 0.02
 C2F-C18A = C2F-C22A
 1.55 with sigma of 0.02
 C19A-C2D = C2D-C20A
 1.54 with sigma of 0.02
 C129-C128 = C127-C126
 1.53 with sigma of 0.02
 C130-C131 = C132-C133
 1.53 with sigma of 0.02
 O25-C134 = O25-C137
 1.44 with sigma of 0.02
 C128-C127
 1.54 with sigma of 0.02
 C131-C132
 1.54 with sigma of 0.02
 O36-C153 = O36-C150
 1.44 with sigma of 0.02
 O27A-C1T = O27A-C1W
 1.44 with sigma of 0.02
 O26A-C28 = O26A-C2C
 1.44 with sigma of 0.02
 C134-C135 = C136-C137
 1.53 with sigma of 0.02
 C28-C2A = C2B-C2C
 1.53 with sigma of 0.02
 C1T-C1U = C1V-C1W
 1.53 with sigma of 0.02
 C2A-C2B
 1.54 with sigma of 0.02
 C1U-C1V
 1.54 with sigma of 0.02
 C135-C136
 1.54 with sigma of 0.02
 O34-C149 = O34-C146
 1.44 with sigma of 0.02
 O25A-C1X = O25A-C27
 1.44 with sigma of 0.02
 C1X-C1Y = C1Z-C27
 1.53 with sigma of 0.02
 C1Y-C1Z
 1.54 with sigma of 0.02
 C153-C152 = C151-C150
 1.53 with sigma of 0.02
 O33-C141 = O33-C138
 1.44 with sigma of 0.02
 C152-C151
 1.54 with sigma of 0.02
 C149-C148 = C147-C146
 1.53 with sigma of 0.02
 O30-C169 = O30-C166
 1.44 with sigma of 0.02
 C148-C147
 1.54 with sigma of 0.02
 C141-C140 = C139-C138
 1.53 with sigma of 0.02
 O36A-C1C = O36A-C1F
 1.44 with sigma of 0.02
 C169-C168 = C167-C166
 1.53 with sigma of 0.02
 C1C-C1D = C1E-C1F
 1.53 with sigma of 0.02
 C1D-C1E
 1.54 with sigma of 0.02
 C140-C139
 1.54 with sigma of 0.02
 C168-C167
 1.54 with sigma of 0.02
 O30A-C9 = O30A-C12
 1.44 with sigma of 0.02
 C9-C10 = C11-C12
 1.53 with sigma of 0.02
 C10-C11
 1.54 with sigma of 0.02
 C6-C112 = C112-C113
 1.54 with sigma of 0.02
 O29-C154 = O29-C157
 1.44 with sigma of 0.02
 C112-C7 = C112-C8
 1.55 with sigma of 0.02
 C154-C155 = C156-C157
 1.53 with sigma of 0.02
 C155-C156
 1.54 with sigma of 0.02
 O29A-C1 = O29A-C5
 1.44 with sigma of 0.02
 C1-C2 = C3-C5
 1.53 with sigma of 0.02
 C2-C3
 1.54 with sigma of 0.02
 C84A-C83 = C83-C88A
 1.54 with sigma of 0.02
 C83-C82 = C83-C87A
 1.55 with sigma of 0.02
 O33A-C13 = O33A-C17
 1.44 with sigma of 0.02
 C13-C14 = C16-C17
 1.53 with sigma of 0.02
 C14-C16
 1.54 with sigma of 0.02
 O34A-C18 = O34A-C1B
 1.44 with sigma of 0.02
 C18-C19 = C1A-C1B
 1.53 with sigma of 0.02
 C19-C1A
 1.54 with sigma of 0.02
 O28-C123 = O28-C124 = C122-C124 = C123-C125
 2.38 with sigma of 0.04
 C32A-C33A
 2.56 with sigma of 0.04
 C1J-C1M = C1J-C1N
 2.52 with sigma of 0.04
 O31-C164 = O31-C163 = C165-C163 = C164-C162
 2.38 with sigma of 0.04
 C1O-C1R = C1O-C1S
 2.52 with sigma of 0.04
 C2X-C177 = C2X-C178
 2.52 with sigma of 0.04
 O35-C143 = O35-C144 = C142-C144 = C143-C145
 2.38 with sigma of 0.04
 O32-C160 = O32-C159 = C161-C159 = C160-C158
 2.38 with sigma of 0.04
 C30-C25
 2.56 with sigma of 0.04
 C170-C174 = C170-C172
 2.52 with sigma of 0.04
 C30-C31 = C30-C23
 2.52 with sigma of 0.04
 C115-C121
 2.56 with sigma of 0.04
 C1O-C1Q
 2.56 with sigma of 0.04
 C1J-C1L
 2.56 with sigma of 0.04
 C2X-C2Z
 2.56 with sigma of 0.04
 C170-C176
 2.56 with sigma of 0.04
 C115-C120 = C115-C117
 2.52 with sigma of 0.04
 C21A-C2G
 2.56 with sigma of 0.04
 C19A-C2E = C19A-C12A
 2.52 with sigma of 0.04
 C21A-C18A = C21A-C22A
 2.52 with sigma of 0.04
 C29-C32 = C29-C33
 2.52 with sigma of 0.04
 C1I-C21
 2.56 with sigma of 0.04
 C1I-C22
 2.52 with sigma of 0.04
 C1G-C1H = C1G-C20
 2.52 with sigma of 0.04
 C32A-C29A = C32A-C2I
 2.52 with sigma of 0.04
 O26-C128 = O26-C127 = C129-C127 = C128-C126
 2.38 with sigma of 0.04
 O27-C131 = O27-C132 = C130-C132 = C131-C133
 2.38 with sigma of 0.04
 C19A-C20A
 2.56 with sigma of 0.04
 O25-C135 = O25-C136 = C134-C136 = C135-C137
 2.38 with sigma of 0.04
 O27A-C1U = O27A-C1V = C1T-C1V = C1U-C1W
 2.38 with sigma of 0.04
 O26A-C2A = O26A-C2B = C28-C2B = C2A-C2C
 2.38 with sigma of 0.04
 O25A-C1Y = O25A-C1Z = C1X-C1Z = C1Y-C27
 2.38 with sigma of 0.04
 O36-C152 = O36-C151 = C153-C151 = C152-C150
 2.38 with sigma of 0.04
 O34-C148 = O34-C147 = C149-C147 = C148-C146
 2.38 with sigma of 0.04
 O33-C140 = O33-C139 = C141-C139 = C140-C138
 2.38 with sigma of 0.04
 O30-C168 = O30-C167 = C169-C167 = C168-C166
 2.38 with sigma of 0.04
 O36A-C1D = O36A-C1E = C1C-C1E = C1D-C1F
 2.38 with sigma of 0.04
 O30A-C10 = O30A-C11 = C9-C11 = C10-C12
 2.38 with sigma of 0.04
 C6-C113
 2.56 with sigma of 0.04
 C6-C7 = C6-C8
 2.52 with sigma of 0.04
 O29-C155 = O29-C156 = C154-C156 = C155-C157
 2.38 with sigma of 0.04
 O29A-C2 = O29A-C3 = C1-C3 = C2-C5
 2.38 with sigma of 0.04
 C84A-C88A
 2.56 with sigma of 0.04
 C84A-C82 = C84A-C87A
 2.52 with sigma of 0.04
 O33A-C14 = O33A-C16 = C13-C16 = C14-C17
 2.38 with sigma of 0.04
 O34A-C19 = O34A-C1A = C18-C1A = C19-C1B
 2.38 with sigma of 0.04
 C122-C123 \\sim C123-C124 \\sim C124-C125
 with sigma of 0.02
 O28-C123 \\sim O28-C124
 with sigma of 0.04
 C2H-C33A \\sim C2H-C29A \\sim C2H-C2I \\sim C2H-C32A
 with sigma of 0.02
 C123-C125 \\sim C122-C124
 with sigma of 0.04
 C33A-C29A \\sim C33A-C2I \\sim C29A-C2I
 with sigma of 0.04
 C32A-C33A \\sim C32A-C29A \\sim C32A-C2I
 with sigma of 0.04
 O28-C122 \\sim O28-C125
 with sigma of 0.02
 C1P-C1Q \\sim C1P-C1R \\sim C1P-C1S \\sim C1P-C1O
 with sigma of 0.02
 C1K-C1L \\sim C1K-C1M \\sim C1K-C1N \\sim C1K-C1J
 with sigma of 0.02
 C1Q-C1R \\sim C1Q-C1S \\sim C1R-C1S
 with sigma of 0.04
 C1J-C1L \\sim C1J-C1M \\sim C1J-C1N
 with sigma of 0.04
 C2Y-C2Z \\sim C2Y-C177 \\sim C2Y-C178 \\sim C2Y-C2X
 with sigma of 0.02
 C2Z-C177 \\sim C2Z-C178 \\sim C177-C178
 with sigma of 0.04
 C1O-C1Q \\sim C1O-C1R \\sim C1O-C1S
 with sigma of 0.04
 C142-C143 \\sim C143-C144 \\sim C144-C145
 with sigma of 0.02
 C165-C164 \\sim C164-C163 \\sim C163-C162
 with sigma of 0.02
 C161-C160 \\sim C160-C159 \\sim C159-C158
 with sigma of 0.02
 C2X-C2Z \\sim C2X-C177 \\sim C2X-C178
 with sigma of 0.04
 O31-C164 \\sim O31-C163
 with sigma of 0.04
 O32-C161 \\sim O32-C158
 with sigma of 0.02
 C24-C25 \\sim C24-C31 \\sim C24-C23 \\sim C24-C30
 with sigma of 0.02
 O35-C143 \\sim O35-C144
 with sigma of 0.04
 C25-C31 \\sim C25-C23 \\sim C31-C23
 with sigma of 0.04
 C164-C162 \\sim C165-C163
 with sigma of 0.04
 C160-C158 \\sim C161-C159
 with sigma of 0.04
 C143-C145 \\sim C142-C144
 with sigma of 0.04
 C30-C25 \\sim C30-C31 \\sim C30-C23
 with sigma of 0.04
 C1L-C1M \\sim C1L-C1N \\sim C1M-C1N
 with sigma of 0.04
 C171-C176 \\sim C171-C174 \\sim C171-C172 \\sim C171-C170
 with sigma of 0.02
 O32-C160 \\sim O32-C159
 with sigma of 0.04
 C176-C174 \\sim C176-C172 \\sim C174-C172
 with sigma of 0.04
 O31-C165 \\sim O31-C162
 with sigma of 0.02
 C170-C176 \\sim C170-C174 \\sim C170-C172
 with sigma of 0.04
 C116-C121 \\sim C116-C120 \\sim C116-C117 \\sim C116-C115
 with sigma of 0.02
 C121-C120 \\sim C121-C117 \\sim C120-C117
 with sigma of 0.04
 C115-C121 \\sim C115-C120 \\sim C115-C117
 with sigma of 0.04
 O35-C142 \\sim O35-C145
 with sigma of 0.02
 C2F-C2G \\sim C2F-C18A \\sim C2F-C22A \\sim C2F-C21A
 with sigma of 0.02
 C21A-C2G \\sim C21A-C18A \\sim C21A-C22A
 with sigma of 0.04
 C2D-C20A \\sim C2D-C2E \\sim C2D-C12A \\sim C2D-C19A
 with sigma of 0.02
 C20A-C2E \\sim C20A-C12A \\sim C2E-C12A
 with sigma of 0.04
 C29-C32 \\sim C29-C33
 with sigma of 0.04
 C19A-C20A \\sim C19A-C2E \\sim C19A-C12A
 with sigma of 0.04
 C1I-C21 \\sim C1I-C22
 with sigma of 0.04
 C1G-C1H \\sim C1G-C20
 with sigma of 0.04
 C2G-C18A \\sim C2G-C22A \\sim C18A-C22A
 with sigma of 0.04
 C130-C131 \\sim C131-C132 \\sim C132-C133
 with sigma of 0.02
 C129-C128 \\sim C128-C127 \\sim C127-C126
 with sigma of 0.02
 O26-C129 \\sim O26-C126
 with sigma of 0.02
 O27-C130 \\sim O27-C133
 with sigma of 0.02
 O27-C131 \\sim O27-C132
 with sigma of 0.04
 O26-C128 \\sim O26-C127
 with sigma of 0.04
 C128-C126 \\sim C129-C127
 with sigma of 0.04
 C131-C133 \\sim C130-C132
 with sigma of 0.04
 C1T-C1U \\sim C1U-C1V \\sim C1V-C1W
 with sigma of 0.02
 C28-C2A \\sim C2A-C2B \\sim C2B-C2C
 with sigma of 0.02
 O27A-C1T \\sim O27A-C1W
 with sigma of 0.02
 O26A-C28 \\sim O26A-C2C
 with sigma of 0.02
 O27A-C1U \\sim O27A-C1V
 with sigma of 0.04
 O26A-C2A \\sim O26A-C2B
 with sigma of 0.04
 C134-C135 \\sim C135-C136 \\sim C136-C137
 with sigma of 0.02
 C1U-C1W \\sim C1T-C1V
 with sigma of 0.04
 C2A-C2C \\sim C28-C2B
 with sigma of 0.04
 O25-C134 \\sim O25-C137
 with sigma of 0.02
 O25-C135 \\sim O25-C136
 with sigma of 0.04
 C135-C137 \\sim C134-C136
 with sigma of 0.04
 C1X-C1Y \\sim C1Y-C1Z \\sim C1Z-C27
 with sigma of 0.02
 O25A-C1X \\sim O25A-C27
 with sigma of 0.02
 O25A-C1Y \\sim O25A-C1Z
 with sigma of 0.04
 C1Y-C27 \\sim C1X-C1Z
 with sigma of 0.04
 C153-C152 \\sim C152-C151 \\sim C151-C150
 with sigma of 0.02
 O36-C153 \\sim O36-C150
 with sigma of 0.02
 O36-C152 \\sim O36-C151
 with sigma of 0.04
 C152-C150 \\sim C153-C151
 with sigma of 0.04
 C149-C148 \\sim C148-C147 \\sim C147-C146
 with sigma of 0.02
 O34-C149 \\sim O34-C146
 with sigma of 0.02
 O34-C148 \\sim O34-C147
 with sigma of 0.04
 C1C-C1D \\sim C1D-C1E \\sim C1E-C1F
 with sigma of 0.02
 C148-C146 \\sim C149-C147
 with sigma of 0.04
 O36A-C1C \\sim O36A-C1F
 with sigma of 0.02
 O36A-C1D \\sim O36A-C1E
 with sigma of 0.04
 C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
 C141-C140 \\sim C140-C139 \\sim C139-C138
 with sigma of 0.02
 O33-C141 \\sim O33-C138
 with sigma of 0.02
 O33-C140 \\sim O33-C139
 with sigma of 0.04
 C169-C168 \\sim C168-C167 \\sim C167-C166
 with sigma of 0.02
 C140-C138 \\sim C141-C139
 with sigma of 0.04
 O30-C169 \\sim O30-C166
 with sigma of 0.02
 O30-C168 \\sim O30-C167
 with sigma of 0.04
 C168-C166 \\sim C169-C167
 with sigma of 0.04
 C84-C88 \\sim C84-C87 \\sim C88-C87
 with sigma of 0.04
 C9-C10 \\sim C10-C11 \\sim C11-C12
 with sigma of 0.02
 O30A-C9 \\sim O30A-C12
 with sigma of 0.02
 O30A-C10 \\sim O30A-C11
 with sigma of 0.04
 C10-C12 \\sim C9-C11
 with sigma of 0.04
 C118-C119 \\sim C118-C111 \\sim C119-C111
 with sigma of 0.04
 C112-C113 \\sim C112-C7 \\sim C112-C8 \\sim C112-C6
 with sigma of 0.02
 C113-C7 \\sim C113-C8 \\sim C7-C8
 with sigma of 0.04
 C6-C113 \\sim C6-C7 \\sim C6-C8
 with sigma of 0.04
 C154-C155 \\sim C155-C156 \\sim C156-C157
 with sigma of 0.02
 O29-C154 \\sim O29-C157
 with sigma of 0.02
 O29-C155 \\sim O29-C156
 with sigma of 0.04
 C155-C157 \\sim C154-C156
 with sigma of 0.04
 C1-C2 \\sim C2-C3 \\sim C3-C5
 with sigma of 0.02
 O29A-C1 \\sim O29A-C5
 with sigma of 0.02
 O29A-C2 \\sim O29A-C3
 with sigma of 0.04
 C2-C5 \\sim C1-C3
 with sigma of 0.04
 C83-C88A \\sim C83-C82 \\sim C83-C87A \\sim C83-C84A
 with sigma of 0.02
 C88A-C82 \\sim C88A-C87A \\sim C82-C87A
 with sigma of 0.04
 C84A-C88A \\sim C84A-C82 \\sim C84A-C87A
 with sigma of 0.04
 C13-C14 \\sim C14-C16 \\sim C16-C17
 with sigma of 0.02
 O33A-C13 \\sim O33A-C17
 with sigma of 0.02
 O33A-C14 \\sim O33A-C16
 with sigma of 0.04
 C14-C17 \\sim C13-C16
 with sigma of 0.04
 C18-C19 \\sim C19-C1A \\sim C1A-C1B
 with sigma of 0.02
 O34A-C18 \\sim O34A-C1B
 with sigma of 0.02
 O34A-C19 \\sim O34A-C1A
 with sigma of 0.04
 C19-C1B \\sim C18-C1A
 with sigma of 0.04
3. Rigid bond restraints
 O28, C122, C123, C124, C125
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1J, C1K, C1L, C1N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O35, C142, C143, C144, C145
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O31, C162, C163, C164, C165
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C116, C121
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C2D, C12A, C19A, C20A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C112, C6, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C112, C111, C118, C119
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O29A, C1, C2, C3, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O30, C166, C167, C168, C169, O30A, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O33, O36, C138, C139, C140, C141, C150, C151, C152, C153, O33A, O36A, C1C,
 C1D, C1E, C1F, C13, C14, C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O34, C146, C147, C148, C149, O34A, C1A, C1B, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, O4, C2E, C2G, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O26A, C2A, C2B, C2C, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O27, C130, C131, C132, C133
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C170, C171, C172, C174
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O28 \\sim C122 \\sim C123 \\sim C124 \\sim C125: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 1.7A
C2H \\sim C2I \\sim C29A \\sim C32A \\sim C33A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C1J \\sim C1K \\sim C1L \\sim C1M \\sim C1N: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1O \\sim C1P \\sim C1Q \\sim C1R \\sim C1S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2X \\sim C2Y \\sim C2Z \\sim C177 \\sim C178: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1J \\sim C1K \\sim C1L \\sim C1N: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1.7A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O32 \\sim C158 \\sim C159 \\sim C160 \\sim C161: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C23 \\sim C24 \\sim C25 \\sim C30 \\sim C31: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O35 \\sim C142 \\sim C143 \\sim C144 \\sim C145: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 1.7A
O31 \\sim C162 \\sim C163 \\sim C164 \\sim C165: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 1.7A
C170 \\sim C171 \\sim C172 \\sim C174 \\sim C176: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C115 \\sim C116 \\sim C117 \\sim C120 \\sim C121: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C116 \\sim C121: within 1.7A with sigma of 0.002 and sigma for terminal atoms
of 0.002 within 1.7A
C2F \\sim C2G \\sim C18A \\sim C21A \\sim C22A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C2D \\sim C2E \\sim C12A \\sim C19A \\sim C20A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C2D \\sim C12A \\sim C19A \\sim C20A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
C29 \\sim C32 \\sim C33: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C1I \\sim C21 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C1G \\sim C1H \\sim C20: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O26 \\sim C126 \\sim C127 \\sim C128 \\sim C129: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O25 \\sim C134 \\sim C135 \\sim C136 \\sim C137: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O25A \\sim C1X \\sim C1Y \\sim C1Z \\sim C27: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O36 \\sim C150 \\sim C151 \\sim C152 \\sim C153: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O34 \\sim C146 \\sim C147 \\sim C148 \\sim C149: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O36A \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O33 \\sim C138 \\sim C139 \\sim C140 \\sim C141: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O30 \\sim C166 \\sim C167 \\sim C168 \\sim C169: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O30A \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C84 \\sim C87 \\sim C88: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C111 \\sim C118 \\sim C119: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C112 \\sim C113 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O29 \\sim C154 \\sim C155 \\sim C156 \\sim C157: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O29A \\sim C1 \\sim C2 \\sim C3 \\sim C5: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C82 \\sim C83 \\sim C84A \\sim C87A \\sim C88A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C112 \\sim C6 \\sim C7 \\sim C8: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1.7A
O29A \\sim C2 \\sim C3 \\sim C5: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.02 within 1.7A
O30 \\sim C166 \\sim C167 \\sim C168 \\sim C169 \\sim O30A \\sim C9 \\sim C10
\\sim C11 \\sim C12: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 1.7A
O33A \\sim C13 \\sim C14 \\sim C16 \\sim C17: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O34A \\sim C1A \\sim C1B \\sim C18 \\sim C19: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O33 \\sim O36 \\sim C138 \\sim C139 \\sim C140 \\sim C141 \\sim C150 \\sim C151
\\sim C152 \\sim C153 \\sim O33A \\sim O36A \\sim C1C \\sim C1D \\sim C1E \\sim
C1F \\sim C13 \\sim C14 \\sim C16 \\sim C17: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01 within 1.7A
O34 \\sim C146 \\sim C147 \\sim C148 \\sim C149 \\sim O34A \\sim C1A \\sim C1B
\\sim C18 \\sim C19: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 1.7A
O3 \\sim O4 \\sim C2E \\sim C2G \\sim C15: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
C2D \\sim C1G \\sim C1H \\sim C20: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1.7A
O26A \\sim C2A \\sim C2B \\sim C2C \\sim C28: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 1.7A
O27A \\sim C1T \\sim C1U \\sim C1V \\sim C1W: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 1.7A
O27 \\sim C130 \\sim C131 \\sim C132 \\sim C133: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 1.7A
C170 \\sim C171 \\sim C172 \\sim C174: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
Uanis(O28) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C123)
\\sim Ueq, Uanis(C122) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.1
Uanis(C1N) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O30) \\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C167)
\\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(O30A) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2B) \\sim Ueq, Uanis(C2C) \\sim Ueq, Uanis(C84A) \\sim Ueq, Uanis(O26A)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O27A) \\sim Ueq, Uanis(C1W) \\sim Ueq, Uanis(C1V) \\sim Ueq, Uanis(C1U)
\\sim Ueq, Uanis(C1T) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(O25A) \\sim Ueq, Uanis(C1X) \\sim Ueq, Uanis(C1Y)
\\sim Ueq, Uanis(C1Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Rigid body (RIGU) restrains
 O28, C122, C123, C124, C125
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2H, C2I, C29A, C32A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1J, C1K, C1L, C1M, C1N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1O, C1P, C1Q, C1R, C1S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2X, C2Y, C2Z, C177, C178
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O32, C158, C159, C160, C161
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O31, C162, C163, C164, C165
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O35, C142, C143, C144, C145
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C24, C25, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C170, C171, C172, C174, C176
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C115, C116, C117, C120, C121
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2F, C2G, C18A, C21A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2D, C2E, C12A, C19A, C20A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1I, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1G, C1H, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O27, C130, C131, C132, C133
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O26, C126, C127, C128, C129
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O27A, C1T, C1U, C1V, C1W
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O26A, C2A, C2B, C2C, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, C134, C135, C136, C137
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25A, C1X, C1Y, C1Z, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O36, C150, C151, C152, C153
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O34, C146, C147, C148, C149
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O36A, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O33, C138, C139, C140, C141
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O30, C166, C167, C168, C169
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O30A, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C84, C87, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C111, C118, C119
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C112, C113, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O29, C154, C155, C156, C157
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O29A, C1, C2, C3, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C82, C83, C84A, C87A, C88A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O33A, C13, C14, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O34A, C1A, C1B, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K6, H1EA, H1FA, H1CA, H1FB, O36A, C1C, H1CB, C1D, H1DA, H1DB, C1E, H1EB, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O29A)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=Sof(C87A)=Sof(H87D)=Sof(H87E)=
 Sof(H87F)=Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=1-FVAR(1)
 Sof(O29)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C87)=Sof(H87A)=Sof(H87B)=
 Sof(H87C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C111)=Sof(H11J)=Sof(H11K)=
 Sof(H11L)=Sof(C118)=Sof(H11F)=Sof(H11D)=Sof(H11E)=Sof(C119)=Sof(H11G)=
 Sof(H11H)=Sof(H11I)=Sof(C154)=Sof(H15E)=Sof(H15F)=Sof(C155)=Sof(H15G)=
 Sof(H15H)=Sof(C156)=Sof(H15I)=Sof(H15J)=Sof(C157)=Sof(H15K)=Sof(H15L)=FVAR(1)
 Sof(O30A)=Sof(C9)=Sof(H9B)=Sof(H9A)=Sof(C10)=Sof(H10P)=Sof(H10Q)=Sof(C11)=
 Sof(H11P)=Sof(H11Q)=Sof(C12)=Sof(H)=Sof(H12Z)=1-FVAR(2)
 Sof(O30)=Sof(C166)=Sof(H16H)=Sof(H16G)=Sof(C167)=Sof(H16F)=Sof(H16E)=
 Sof(C168)=Sof(H16C)=Sof(H16D)=Sof(C169)=Sof(H16A)=Sof(H16B)=FVAR(2)
 Sof(O33A)=Sof(O34A)=Sof(C1A)=Sof(H1AB)=Sof(H1AA)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(C13)=Sof(H13U)=Sof(H13V)=Sof(C14)=Sof(H14S)=Sof(H14T)=Sof(C16)=Sof(H16U)=
 Sof(H16V)=Sof(C17)=Sof(H17M)=Sof(H17N)=Sof(C18)=Sof(H18D)=Sof(H18E)=Sof(C19)=
 Sof(H19D)=Sof(H19E)=1-FVAR(3)
 Sof(O33)=Sof(O34)=Sof(C138)=Sof(H13S)=Sof(H13T)=Sof(C139)=Sof(H13Q)=Sof(H13R)=
 Sof(C140)=Sof(H14Q)=Sof(H14R)=Sof(C141)=Sof(H141)=Sof(C146)=Sof(H14H)=
 Sof(H14G)=Sof(C147)=Sof(H14F)=Sof(H14E)=Sof(C148)=Sof(H14D)=Sof(H14C)=
 Sof(C149)=Sof(H14B)=Sof(H14A)=FVAR(3)
 Sof(O36A)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=
 Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=1-FVAR(4)
 Sof(O36)=Sof(C150)=Sof(H15S)=Sof(H15T)=Sof(C151)=Sof(H15Q)=Sof(H15R)=
 Sof(C152)=Sof(H15O)=Sof(H15P)=Sof(C153)=Sof(H15M)=Sof(H15N)=FVAR(4)
 Sof(K3A)=Sof(K4A)=Sof(O26A)=Sof(O27A)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C1U)=
 Sof(H1UA)=Sof(H1UB)=Sof(C1V)=Sof(H1VB)=Sof(H1VA)=Sof(C1W)=Sof(H1WB)=Sof(H1WA)=
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C2B)=Sof(H2BB)=Sof(H2BA)=Sof(C2C)=Sof(H2CA)=
 Sof(H2CB)=Sof(C28)=Sof(H28A)=Sof(H28B)=1-FVAR(5)
 Sof(K3)=Sof(K4)=Sof(O26)=Sof(O27)=Sof(C126)=Sof(H12O)=Sof(H12P)=Sof(C127)=
 Sof(H12N)=Sof(H12M)=Sof(C128)=Sof(H12L)=Sof(H12K)=Sof(C129)=Sof(H12I)=
 Sof(H12J)=Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(C131)=Sof(H13D)=Sof(H13C)=
 Sof(C132)=Sof(H13E)=Sof(H13F)=Sof(C133)=Sof(H13G)=Sof(H13H)=FVAR(5)
 Sof(O25A)=Sof(C1X)=Sof(H1XA)=Sof(H1XB)=Sof(C1Y)=Sof(H1YA)=Sof(H1YB)=Sof(C1Z)=
 Sof(H1ZA)=Sof(H1ZB)=Sof(C27)=Sof(H27A)=Sof(H27B)=1-FVAR(6)
 Sof(O25)=Sof(C134)=Sof(H13I)=Sof(H13J)=Sof(C135)=Sof(H13K)=Sof(H13L)=
 Sof(C136)=Sof(H13M)=Sof(H13N)=Sof(C137)=Sof(H13O)=Sof(H13P)=FVAR(6)
 Sof(C12A)=Sof(H12R)=Sof(H12S)=Sof(H12Q)=Sof(C18A)=Sof(H18A)=Sof(H18C)=
 Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20A)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21F)=Sof(H21D)=Sof(H21E)=Sof(C22A)=
 Sof(H22E)=Sof(H22F)=Sof(H22D)=1-FVAR(7)
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=
 Sof(C1I)=Sof(H1IC)=Sof(H1IA)=Sof(H1IB)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 FVAR(7)
 Sof(C29A)=Sof(H29F)=Sof(H29D)=Sof(H29E)=Sof(C32A)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C33A)=Sof(H33E)=Sof(H33D)=Sof(H33F)=1-FVAR(8)
 Sof(C29)=Sof(H29B)=Sof(H29A)=Sof(H29C)=Sof(C32)=Sof(H32A)=Sof(H32C)=Sof(H32B)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
7.a Secondary CH2 refined with riding coordinates:
 C122(H12A,H12B), C123(H12C,H12D), C124(H12E,H12F), C125(H12G,H12H), C126(H12O,
 H12P), C127(H12N,H12M), C128(H12L,H12K), C129(H12I,H12J), C130(H13A,H13B),
 C131(H13D,H13C), C132(H13E,H13F), C133(H13G,H13H), C134(H13I,H13J), C135(H13K,
 H13L), C136(H13M,H13N), C137(H13O,H13P), C1T(H1TA,H1TB), C1U(H1UA,H1UB),
 C1V(H1VB,H1VA), C1W(H1WB,H1WA), C1X(H1XA,H1XB), C1Y(H1YA,H1YB), C1Z(H1ZA,H1ZB),
  C2A(H2AA,H2AB), C2B(H2BB,H2BA), C2C(H2CA,H2CB), C27(H27A,H27B), C28(H28A,
 H28B), C142(H14I,H14J), C143(H14K,H14L), C144(H14M,H14N), C145(H14O,H14P),
 C138(H13S,H13T), C139(H13Q,H13R), C140(H14Q,H14R), C146(H14H,H14G), C147(H14F,
 H14E), C148(H14D,H14C), C149(H14B,H14A), C150(H15S,H15T), C151(H15Q,H15R),
 C152(H15O,H15P), C153(H15M,H15N), C1A(H1AB,H1AA), C1B(H1BA,H1BB), C1C(H1CA,
 H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C13(H13U,H13V),
 C14(H14S,H14T), C16(H16U,H16V), C17(H17M,H17N), C18(H18D,H18E), C19(H19D,H19E),
  C158(H15C,H15D), C159(H15A,H15B), C160(H16K,H16L), C161(H16I,H16J), C162(H16S,
 H16T), C163(H16Q,H16R), C164(H16O,H16P), C165(H16M,H16N), C154(H15E,H15F),
 C155(H15G,H15H), C156(H15I,H15J), C157(H15K,H15L), C166(H16H,H16G), C167(H16F,
 H16E), C168(H16C,H16D), C169(H16A,H16B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
  C5(H5A,H5B), C9(H9B,H9A), C10(H10P,H10Q), C11(H11P,H11Q), C12(H,H12Z)
7.b Me refined with riding coordinates:
 C12A(H12R,H12S,H12Q), C21A(H21F,H21D,H21E), C33A(H33E,H33D,H33F)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C04K(H04K), C15(H15), C26(H26), C59(H59), C141(H141), C81(H81),
 C92(H92), C103(H103), C114(H114)
7.d Idealised Me refined as rotating group:
 C1J(H1JA,H1JB,H1JC), C1L(H1LA,H1LB,H1LC), C1N(H1NA,H1NB,H1NC), C1Q(H1QA,H1QB,
 H1QC), C1R(H1RA,H1RB,H1RC), C1S(H1SA,H1SB,H1SC), C2X(H2XA,H2XB,H2XC), C2Z(H2ZA,
 H2ZB,H2ZC), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C170(H17D,H17E,H17F), C172(H17J,H17K,H17L), C174(H17G,H17H,H17I), C178(H17A,
 H17B,H17C), C1G(H1GA,H1GB,H1GC), C1H(H1HA,H1HB,H1HC), C1I(H1IC,H1IA,H1IB),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29B,H29A,
 H29C), C32(H32A,H32C,H32B), C33(H33A,H33B,H33C), C18A(H18A,H18C,H18B),
 C19A(H19A,H19B,H19C), C20A(H20D,H20E,H20F), C22A(H22E,H22F,H22D), C29A(H29F,
 H29D,H29E), C32A(H32D,H32E,H32F), C34(H34A,H34B,H34C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C67(H67C,H67A,H67B), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C89(H89A,H89B,
 H89C), C95(H95A,H95B,H95C), C96(H96C,H96A,H96B), C97(H97A,H97B,H97C), C98(H98A,
 H98B,H98C), C99(H99A,H99B,H99C), C100(H10M,H10N,H10O), C106(H10D,H10E,H10F),
 C107(H10G,H10H,H10I), C108(H10J,H10K,H10L), C109(H10A,H10B,H10C), C110(H11A,
 H11B,H11C), C117(H11M,H11N,H11O), C120(H12W,H12X,H12Y), C121(H12T,H12U,H12V),
 C84(H84A,H84B,H84C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C111(H11J,H11K,
 H11L), C118(H11F,H11D,H11E), C119(H11G,H11H,H11I), C6(H6A,H6B,H6C), C7(H7A,H7B,
 H7C), C8(H8A,H8B,H8C), C84A(H84D,H84E,H84F), C87A(H87D,H87E,H87F), C88A(H88D,
 H88E,H88F)
;
_shelx_res_checksum              7208
_shelx_hkl_checksum              44885
_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 2.286
_oxdiff_exptl_absorpt_empirical_full_min 0.424