Metathesis chemistry of inorganic cumulenes driven by B-O bond formation.
Tang, Jianqin; Hu, Chenyang; Crumpton, Agamemnon E.; Griffin, Liam P.; Goicoechea, Jose M.; Aldridge, Simon; Chemical science 16 (2025) 2231–2237; doi:10.1039/d4sc07487d

data_1573563
_publ_section_title
;
 Metathesis chemistry of inorganic cumulenes driven by B-O bond formation.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              2231
_journal_page_last               2237
_journal_paper_doi               10.1039/d4sc07487d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C53 H74 B N5 P2'
_chemical_formula_sum            'C53 H74 B N5 P2'
_chemical_formula_weight         853.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-15 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.9990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.89680(10)
_cell_length_b                   19.8442(2)
_cell_length_c                   40.8371(5)
_cell_measurement_reflns_used    56825
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.3870
_cell_measurement_theta_min      2.1690
_cell_volume                     10373.42(18)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_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    -23.00   2.00   0.50   15.00    --   -6.75 -25.00  83.00   50
  2  \w     37.00 101.00   0.50   15.00    --   56.98  25.00-112.00  128
  3  \w      4.00  30.00   0.50   15.00    --   56.98 -25.00  83.00   52
  4  \w     58.00  83.00   0.50   15.00    --   69.64  25.00-112.00   50
  5  \w     70.00 101.00   0.50   15.00    --   84.06  25.00-112.00   62
  6  \w    110.00 136.00   0.50   15.00    --   84.06  25.00-112.00   52
  7  \w     -2.00  24.00   0.50   15.00    --   -6.75  25.00-112.00   52
  8  \w      8.00  34.00   0.50   15.00    --   56.98 -30.00 -90.00   52
  9  \w      6.00  31.00   0.50   15.00    --   56.98 -30.00  60.00   50
 10  \w      4.00  36.00   0.50   15.00    --   56.98 -30.00-120.00   64
 11  \w     66.00  91.00   0.50   15.00    --   56.98-125.00  60.00   50
 12  \w     19.00  49.00   0.50   15.00    --   56.98-125.00  60.00   60
 13  \w     11.00  37.00   0.50   15.00    --   56.98 -30.00  30.00   52
 14  \w     23.00  52.00   0.50   15.00    --   69.64 -45.00-150.00   58
 15  \w     19.00  44.00   0.50   15.00    --   69.64 -45.00 -90.00   50
 16  \w     25.00  51.00   0.50   15.00    --   69.64 -45.00  90.00   52
 17  \w     19.00  44.00   0.50   15.00    --   69.64 -45.00 120.00   50
 18  \w     93.00 118.00   0.50   15.00    --   69.64  25.00-112.00   50
 19  \w     30.00  83.00   0.50   15.00    --   69.64 -94.00  60.00  106
 20  \w     19.00  52.00   0.50   15.00    --   69.64 -45.00 -60.00   66
 21  \w     54.00  93.00   0.50   15.00    --   84.06 -94.00  60.00   78
 22  \w     51.00  91.00   0.50   15.00    --   84.06 -94.00 -60.00   80
 23  \w     46.00  98.00   0.50   15.00    --   84.06 -94.00   0.00  104
 24  \w     37.00  62.00   0.50   15.00    --   84.06 -61.00-120.00   50
 25  \w     46.00  72.00   0.50   15.00    --   84.06 -94.00 -30.00   52
 26  \w     56.00  87.00   0.50   15.00    --   84.06 -77.00   0.00   62
 27  \w     37.00  73.00   0.50   15.00    --   84.06 -61.00-150.00   72
 28  \w     43.00  68.00   0.50   15.00    --   84.06 -77.00 -90.00   50
 29  \w     44.00  70.00   0.50   15.00    --   84.06-111.00 -30.00   52
 30  \w     72.00  98.00   0.50   15.00    --   84.06-111.00   0.00   52
 31  \w     72.00  98.00   0.50   15.00    --   84.06-111.00 -90.00   52
 32  \w     46.00  71.00   0.50   15.00    --   84.06 -77.00 -30.00   50
 33  \w     73.00  99.00   0.50   15.00    --   84.06-111.00  30.00   52
 34  \w     57.00  83.00   0.50   15.00    --   84.06 -77.00 -60.00   52
 35  \w     41.00  66.00   0.50   15.00    --   84.06 -94.00 -90.00   50
 36  \w     75.00 107.00   0.50   15.00    --   84.06-111.00 120.00   64
 37  \w     74.00  99.00   0.50   15.00    --   84.06 -94.00-150.00   50
 38  \w     44.00  72.00   0.50   15.00    --   84.06 -77.00-180.00   56
 39  \w     93.00 118.00   0.50   15.00    --   86.75  -1.00-113.46   50
 40  \w     46.00  81.00   0.50   15.00    --   86.75  -1.00-113.46   70
 41  \w     79.00 129.00   0.50   15.00    --   86.75  25.00  71.42  100
 42  \w     63.00  88.00   0.50   15.00    --   86.75  16.00 -74.32   50
 43  \w     85.00 111.00   0.50   15.00    --   86.75  25.00 -76.27   52
 44  \w     70.00 141.00   0.50   15.00    --   86.75  25.00  30.41  142
 45  \w     60.00 100.00   0.50   15.00    --   86.75  18.00-154.75   80
 46  \w     62.00 109.00   0.50   15.00    --   86.75  24.00  -4.50   94
 47  \w     83.00 108.00   0.50   15.00    --   86.75-110.00-160.48   50
 48  \w     58.00  96.00   0.50   15.00    --   86.75  14.00  -9.02   76
 49  \w     42.00  75.00   0.50   15.00    --   86.75-110.00-160.48   66
 50  \w     60.00 123.00   0.50   15.00    --   86.75   2.00 160.92  126
 51  \w     47.00  87.00   0.50   15.00    --   56.98-124.00-129.00   80
 52  \w     42.00  76.00   0.50   15.00    --   56.98-125.00  30.00   68
 53  \w     65.00  94.00   0.50   15.00    --   56.98  45.00-120.00   58
 54  \w     65.00 103.00   0.50   15.00    --   69.64-125.00-180.00   76
 55  \w     19.00  45.00   0.50   15.00    --   69.64 -45.00   0.00   52
 56  \w     88.00 122.00   0.50   15.00    --   69.64  30.00  90.00   68
 57  \w     94.00 120.00   0.50   15.00    --   69.64  45.00 -30.00   52
 58  \w     24.00  50.00   0.50   15.00    --   69.64 -45.00-180.00   52
 59  \w     42.00  80.00   0.50   15.00    --   69.64 -94.00 -90.00   76
 60  \w     32.00  58.00   0.50   15.00    --   69.64 -94.00 120.00   52
 61  \w     56.00  82.00   0.50   15.00    --   84.06 -77.00 150.00   52
 62  \w     41.00  91.00   0.50   15.00    --   84.06 -94.00 120.00  100
 63  \w     62.00  88.00   0.50   15.00    --   84.06 -94.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1134864000
_diffrn_orient_matrix_UB_12      0.0247550000
_diffrn_orient_matrix_UB_13      0.0006710000
_diffrn_orient_matrix_UB_21      -0.0089929000
_diffrn_orient_matrix_UB_22      -0.0065963000
_diffrn_orient_matrix_UB_23      -0.0378248000
_diffrn_orient_matrix_UB_31      -0.0390874000
_diffrn_orient_matrix_UB_32      0.0732850000
_diffrn_orient_matrix_UB_33      -0.0036046000
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            167460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.372
_diffrn_reflns_theta_min         2.180
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1691
_refine_ls_number_reflns         21356
_refine_ls_number_restraints     1307
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0572P)^2^+8.8819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16667
_reflns_number_total             21356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07487d2.cif
_cod_data_source_block           021jtlg23_auto
_cod_depositor_comments
'Adding full bibliography for 1573562--1573567.cif.'
_cod_database_code               1573563
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H50 B1 N2 P1'
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Restrained distances
 P003-P004 \\sim P1-P0
 with sigma of 0.02
 B3-N11 \\sim B3A-N11A
 with sigma of 0.02
 N11-C24 \\sim N11A-C4A
 with sigma of 0.02
 P003-N008 \\sim P1-N0
 with sigma of 0.02
 P004-N11 \\sim P0-N11A
 with sigma of 0.04
 N00A-N11 \\sim N2-N11A
 with sigma of 0.04
 N00C-N11 \\sim N00D-N11A
 with sigma of 0.04
 P003-N00B \\sim P1-N1
 with sigma of 0.02
 P004-C24 \\sim P0-C4A
 with sigma of 0.02
 N008-C00F \\sim N0-C1
 with sigma of 0.02
 N008-C030 \\sim N0-C0
 with sigma of 0.02
 N00A-B3 \\sim N2-B3A
 with sigma of 0.02
 N00A-C00N \\sim N2-C1D
 with sigma of 0.02
 N00A-C024 \\sim N2-C1E
 with sigma of 0.02
 N00B-C00V \\sim N1-C2
 with sigma of 0.02
 N00B-C01B \\sim N1-C3
 with sigma of 0.02
 N00C-B3 \\sim N00D-B3A
 with sigma of 0.02
 N00C-C00Y \\sim N00D-C1F
 with sigma of 0.02
 N00C-C01L \\sim N00D-C1G
 with sigma of 0.02
 C00F-C41 \\sim C1-C42
 with sigma of 0.02
 C00F-C00P \\sim C1-C4
 with sigma of 0.02
 C41-C00R \\sim C42-C7
 with sigma of 0.02
 C41-C01M \\sim C42-C01N
 with sigma of 0.02
 C00N-C00Z \\sim C1D-C1H
 with sigma of 0.02
 C00N-C40 \\sim C1D-C1I
 with sigma of 0.02
 C00P-C011 \\sim C4-C8
 with sigma of 0.02
 C00P-C01A \\sim C4-C9
 with sigma of 0.02
 C00R-C020 \\sim C7-C14
 with sigma of 0.02
 C00R-C02F \\sim C7-C15
 with sigma of 0.02
 C00V-C018 \\sim C2-C23
 with sigma of 0.02
 C00V-C02N \\sim C2-C6
 with sigma of 0.02
 C00Y-C01D \\sim C1F-C1J
 with sigma of 0.02
 C00Y-C01R \\sim C1F-C1K
 with sigma of 0.02
 C00Z-C01K \\sim C1H-C1M
 with sigma of 0.02
 C00Z-C01S \\sim C1H-C1N
 with sigma of 0.02
 C011-C02Y \\sim C8-C17
 with sigma of 0.02
 C011-C039 \\sim C8-C18
 with sigma of 0.02
 C40-C023 \\sim C1I-C1O
 with sigma of 0.02
 C40-C029 \\sim C1I-C1P
 with sigma of 0.02
 C018-C019 \\sim C23-C10
 with sigma of 0.02
 C018-C02Q \\sim C23-C11
 with sigma of 0.02
 C019-C028 \\sim C10-C19
 with sigma of 0.02
 C019-C032 \\sim C10-C1A
 with sigma of 0.02
 C01A-C01C \\sim C9-C16
 with sigma of 0.02
 C01B-C030 \\sim C3-C0
 with sigma of 0.02
 C01C-C01M \\sim C16-C01N
 with sigma of 0.02
 C01D-C01V \\sim C1J-C1Q
 with sigma of 0.02
 C01D-C026 \\sim C1J-C1L
 with sigma of 0.02
 C01K-C02K \\sim C1M-C1V
 with sigma of 0.02
 C01K-C02U \\sim C1M-C02V
 with sigma of 0.02
 C01L-C024 \\sim C1G-C1E
 with sigma of 0.02
 C01R-C027 \\sim C1K-C1R
 with sigma of 0.02
 C01R-C02M \\sim C1K-C1S
 with sigma of 0.02
 C01S-C02O \\sim C1N-C1W
 with sigma of 0.02
 C01V-C02W \\sim C1Q-C1Z
 with sigma of 0.02
 C01V-C03D \\sim C1Q-C1U
 with sigma of 0.02
 C023-C02X \\sim C1O-C1X
 with sigma of 0.02
 C023-C03E \\sim C1O-C1Y
 with sigma of 0.02
 C026-C02C \\sim C1L-C1T
 with sigma of 0.02
 C027-C02C \\sim C1R-C1T
 with sigma of 0.02
 C029-C02O \\sim C1P-C1W
 with sigma of 0.02
 C02M-C031 \\sim C1S-C20
 with sigma of 0.02
 C02M-C03C \\sim C1S-C21
 with sigma of 0.02
 C02N-C02Z \\sim C6-C12
 with sigma of 0.02
 C02N-C038 \\sim C6-C13
 with sigma of 0.02
 C02Q-C033 \\sim C11-C1B
 with sigma of 0.02
 C02Z-C033 \\sim C12-C1B
 with sigma of 0.02
 C038-C03A \\sim C13-C1C
 with sigma of 0.02
 C038-C03F \\sim C13-C03G
 with sigma of 0.02
 P003-C00F \\sim P1-C1
 with sigma of 0.04
 P003-C00V \\sim P1-C2
 with sigma of 0.04
 P003-C01B \\sim P1-C3
 with sigma of 0.04
 P003-C030 \\sim P1-C0
 with sigma of 0.04
 P003-C24 \\sim P1-C4A
 with sigma of 0.04
 P004-N008 \\sim P0-N0
 with sigma of 0.04
 P004-N00B \\sim P0-N1
 with sigma of 0.04
 N008-N00B \\sim N0-N1
 with sigma of 0.04
 N008-C41 \\sim N0-C42
 with sigma of 0.04
 N008-C00P \\sim N0-C4
 with sigma of 0.04
 N008-C01B \\sim N0-C3
 with sigma of 0.04
 N00A-N00C \\sim N2-N00D
 with sigma of 0.04
 N00A-C00Z \\sim N2-C1H
 with sigma of 0.04
 N00A-C40 \\sim N2-C1I
 with sigma of 0.04
 N00A-C01L \\sim N2-C1G
 with sigma of 0.04
 N00B-C018 \\sim N1-C23
 with sigma of 0.04
 N00B-C02N \\sim N1-C6
 with sigma of 0.04
 N00B-C030 \\sim N1-C0
 with sigma of 0.04
 N00C-C01D \\sim N00D-C1J
 with sigma of 0.04
 N00C-C01R \\sim N00D-C1K
 with sigma of 0.04
 N00C-C024 \\sim N00D-C1E
 with sigma of 0.04
 B3-C00N \\sim B3A-C1D
 with sigma of 0.04
 B3-C00Y \\sim B3A-C1F
 with sigma of 0.04
 B3-C01L \\sim B3A-C1G
 with sigma of 0.04
 B3-C024 \\sim B3A-C1E
 with sigma of 0.04
 B3-C24 \\sim B3A-C4A
 with sigma of 0.04
 C00F-C00R \\sim C1-C7
 with sigma of 0.04
 C00F-C011 \\sim C1-C8
 with sigma of 0.04
 C00F-C01A \\sim C1-C9
 with sigma of 0.04
 C00F-C01M \\sim C1-C01N
 with sigma of 0.04
 C00F-C030 \\sim C1-C0
 with sigma of 0.04
 C41-C00P \\sim C42-C4
 with sigma of 0.04
 C41-C01C \\sim C42-C16
 with sigma of 0.04
 C41-C020 \\sim C42-C14
 with sigma of 0.04
 C41-C02F \\sim C42-C15
 with sigma of 0.04
 C00N-C01K \\sim C1D-C1M
 with sigma of 0.04
 C00N-C01S \\sim C1D-C1N
 with sigma of 0.04
 C00N-C023 \\sim C1D-C1O
 with sigma of 0.04
 C00N-C024 \\sim C1D-C1E
 with sigma of 0.04
 C00N-C029 \\sim C1D-C1P
 with sigma of 0.04
 C00P-C01C \\sim C4-C16
 with sigma of 0.04
 C00P-C02Y \\sim C4-C17
 with sigma of 0.04
 C00P-C039 \\sim C4-C18
 with sigma of 0.04
 C00R-C01M \\sim C7-C01N
 with sigma of 0.04
 C00V-C019 \\sim C2-C10
 with sigma of 0.04
 C00V-C01B \\sim C2-C3
 with sigma of 0.04
 C00V-C02Q \\sim C2-C11
 with sigma of 0.04
 C00V-C02Z \\sim C2-C12
 with sigma of 0.04
 C00V-C038 \\sim C2-C13
 with sigma of 0.04
 C00Y-C01L \\sim C1F-C1G
 with sigma of 0.04
 C00Y-C01V \\sim C1F-C1Q
 with sigma of 0.04
 C00Y-C026 \\sim C1F-C1L
 with sigma of 0.04
 C00Y-C027 \\sim C1F-C1R
 with sigma of 0.04
 C00Y-C02M \\sim C1F-C1S
 with sigma of 0.04
 C00Z-C40 \\sim C1H-C1I
 with sigma of 0.04
 C00Z-C02K \\sim C1H-C1V
 with sigma of 0.04
 C00Z-C02O \\sim C1H-C1W
 with sigma of 0.04
 C00Z-C02U \\sim C1H-C02V
 with sigma of 0.04
 C011-C01A \\sim C8-C9
 with sigma of 0.04
 C40-C02O \\sim C1I-C1W
 with sigma of 0.04
 C40-C02X \\sim C1I-C1X
 with sigma of 0.04
 C40-C03E \\sim C1I-C1Y
 with sigma of 0.04
 C018-C028 \\sim C23-C19
 with sigma of 0.04
 C018-C02N \\sim C23-C6
 with sigma of 0.04
 C018-C032 \\sim C23-C1A
 with sigma of 0.04
 C018-C033 \\sim C23-C1B
 with sigma of 0.04
 C019-C02Q \\sim C10-C11
 with sigma of 0.04
 C01A-C01M \\sim C9-C01N
 with sigma of 0.04
 C01D-C01R \\sim C1J-C1K
 with sigma of 0.04
 C01D-C02C \\sim C1J-C1T
 with sigma of 0.04
 C01D-C02W \\sim C1J-C1Z
 with sigma of 0.04
 C01D-C03D \\sim C1J-C1U
 with sigma of 0.04
 C01K-C01S \\sim C1M-C1N
 with sigma of 0.04
 C01R-C02C \\sim C1K-C1T
 with sigma of 0.04
 C01R-C031 \\sim C1K-C20
 with sigma of 0.04
 C01R-C03C \\sim C1K-C21
 with sigma of 0.04
 C01S-C029 \\sim C1N-C1P
 with sigma of 0.04
 C01V-C026 \\sim C1Q-C1L
 with sigma of 0.04
 C020-C02F \\sim C14-C15
 with sigma of 0.04
 C023-C029 \\sim C1O-C1P
 with sigma of 0.04
 C026-C027 \\sim C1L-C1R
 with sigma of 0.04
 C027-C02M \\sim C1R-C1S
 with sigma of 0.04
 C028-C032 \\sim C19-C1A
 with sigma of 0.04
 C02K-C02U \\sim C1V-C02V
 with sigma of 0.04
 C02N-C033 \\sim C6-C1B
 with sigma of 0.04
 C02N-C03A \\sim C6-C1C
 with sigma of 0.04
 C02N-C03F \\sim C6-C03G
 with sigma of 0.04
 C02Q-C02Z \\sim C11-C12
 with sigma of 0.04
 C02W-C03D \\sim C1Z-C1U
 with sigma of 0.04
 C02X-C03E \\sim C1X-C1Y
 with sigma of 0.04
 C02Y-C039 \\sim C17-C18
 with sigma of 0.04
 C02Z-C038 \\sim C12-C13
 with sigma of 0.04
 C031-C03C \\sim C20-C21
 with sigma of 0.04
 C03A-C03F \\sim C1C-C03G
 with sigma of 0.04
2. Rigid bond restraints
 B3A, N11A, C4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N11A) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C038) \\sim Ueq, Uanis(P003) \\sim Ueq, Uanis(P004) \\sim Ueq,
Uanis(N008) \\sim Ueq, Uanis(N00B) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C00F)
\\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C4A) \\sim Ueq, Uanis(N11A) \\sim Ueq, Uanis(B3A) \\sim Ueq, Uanis(N00D)
\\sim Ueq, Uanis(P0) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(C1G) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C018)
\\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(P1) \\sim Ueq,
Uanis(B3) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C00R)
\\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C1J)
\\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(N0) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(N00A) \\sim Ueq, Uanis(N00C) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I)
\\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C028) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C03F) \\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C1Q) \\sim Ueq, Uanis(C1R)
\\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C0) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C00N) \\sim Ueq, Uanis(C024) \\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1N)
\\sim Ueq, Uanis(C1O) \\sim Ueq, Uanis(C1P) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C1V) \\sim Ueq, Uanis(C1T) \\sim Ueq, Uanis(C1U) \\sim Ueq, Uanis(C1Z)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C02M) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C1W)
\\sim Ueq, Uanis(C1X) \\sim Ueq, Uanis(C1Y) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C01N) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C1A) \\sim Ueq,
Uanis(C1B) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C03D)
\\sim Ueq, Uanis(C031) \\sim Ueq, Uanis(C03C) \\sim Ueq, Uanis(C1C) \\sim Ueq,
Uanis(C03G) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01S) \\sim Ueq,
Uanis(C023) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C02K) \\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02X) \\sim Ueq, Uanis(C03E) \\sim Ueq, : with sigma of 0.015 and sigma
for terminal atoms of 0.03
Uanis(C1D) \\sim Ueq, Uanis(B3A) \\sim Ueq, Uanis(P0) \\sim Ueq, Uanis(P1)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(N0) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(N11A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N00D)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1F) \\sim Ueq,
Uanis(C1G) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C03G)
\\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J) \\sim Ueq,
Uanis(C1K) \\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C1O)
\\sim Ueq, Uanis(C1P) \\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C1Q) \\sim Ueq,
Uanis(C1R) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C1V) \\sim Ueq, Uanis(C02V)
\\sim Ueq, Uanis(C1W) \\sim Ueq, Uanis(C1X) \\sim Ueq, Uanis(C1Y) \\sim Ueq,
Uanis(C1T) \\sim Ueq, Uanis(C1U) \\sim Ueq, Uanis(C1Z) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq, : with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C1O) = Uanis(C00R)
4. Rigid body (RIGU) restrains
 N11A, B3A, C4A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C00F, C00P, C01A, C01C, C01M, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00V, C02N, C02Z, C033, C02Q, C018
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00Y, C01R, C027, C02C, C026, C01D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00N, C00Z, C01S, C02O, C029, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N00C, B3, N00A, C024, C01L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P003, N00B, C01B, C030, N008
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1D, C1I, C1P, C1W, C1N, C1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1J, C1L, C1T, C1R, C1K, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1E, C1G, N00D, B3A, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C4, C9, C16, C01N, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C6, C12, C1B, C11, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0, N0, P1, N1, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P0)=Sof(P1)=Sof(N0)=Sof(N1)=Sof(C4A)=Sof(C1)=Sof(C0)=Sof(H0A)=Sof(H0B)=
 Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(N11A)=Sof(C42)=Sof(C4)=Sof(C23)=Sof(C6)=
 Sof(B3A)=Sof(C7)=Sof(H7A)=Sof(C01N)=Sof(H01)=Sof(C8)=Sof(H8A)=Sof(C9)=Sof(H9A)=
 Sof(C10)=Sof(H10A)=Sof(C11)=Sof(H11A)=Sof(C12)=Sof(H12A)=Sof(C13)=Sof(H13A)=
 Sof(N2)=Sof(N00D)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1CA)=
 Sof(H1CB)=Sof(H1CC)=Sof(C03G)=Sof(H17)=Sof(H23)=Sof(H24)=Sof(C1D)=Sof(C1E)=
 Sof(H1E)=Sof(C1F)=Sof(C1G)=Sof(H1G)=Sof(C1H)=Sof(C1I)=Sof(C1J)=Sof(C1K)=
 Sof(C1L)=Sof(H1L)=Sof(C1M)=Sof(H1M)=Sof(C1N)=Sof(H1N)=Sof(C1O)=Sof(H1O)=
 Sof(C1P)=Sof(H1P)=Sof(C1Q)=Sof(H1Q)=Sof(C1R)=Sof(H1R)=Sof(C1S)=Sof(H1S)=
 Sof(C1T)=Sof(H1T)=Sof(C1U)=Sof(H1UA)=Sof(H1UB)=Sof(H1UC)=Sof(C1V)=Sof(H1VA)=
 Sof(H1VB)=Sof(H1VC)=Sof(C02V)=Sof(H18)=Sof(H25)=Sof(H26)=Sof(C1W)=Sof(H1W)=
 Sof(C1X)=Sof(H1XA)=Sof(H1XB)=Sof(H1XC)=Sof(C1Y)=Sof(H1YA)=Sof(H1YB)=Sof(H1YC)=
 Sof(C1Z)=Sof(H1ZA)=Sof(H1ZB)=Sof(H1ZC)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(1)
 Sof(P003)=Sof(P004)=Sof(N008)=Sof(N00A)=Sof(N00B)=Sof(N00C)=Sof(B3)=Sof(C00F)=
 Sof(C41)=Sof(C00N)=Sof(C00P)=Sof(C00R)=Sof(H00R)=Sof(C00V)=Sof(C00Y)=Sof(C00Z)=
 Sof(C011)=Sof(H011)=Sof(C40)=Sof(C018)=Sof(C019)=Sof(H019)=Sof(C01A)=Sof(H01H)=
 Sof(C01B)=Sof(H01K)=Sof(H01L)=Sof(C01C)=Sof(H01M)=Sof(C01D)=Sof(C01K)=
 Sof(H01N)=Sof(C01L)=Sof(H01R)=Sof(C01M)=Sof(H01S)=Sof(N11)=Sof(C01R)=Sof(C01S)=
 Sof(H01U)=Sof(C01V)=Sof(H01V)=Sof(C020)=Sof(H3)=Sof(H)=Sof(HA)=Sof(C023)=
 Sof(H023)=Sof(C024)=Sof(H024)=Sof(C026)=Sof(H026)=Sof(C027)=Sof(H027)=
 Sof(C028)=Sof(H4)=Sof(HB)=Sof(HC)=Sof(C029)=Sof(H029)=Sof(C02C)=Sof(H5)=
 Sof(C02F)=Sof(H6)=Sof(HD)=Sof(HE)=Sof(C02K)=Sof(H7)=Sof(HF)=Sof(HG)=Sof(C02M)=
 Sof(H8)=Sof(C02N)=Sof(C02O)=Sof(H9)=Sof(C02Q)=Sof(H10)=Sof(C02U)=Sof(H11)=
 Sof(HP)=Sof(HQ)=Sof(C02W)=Sof(H12)=Sof(HR)=Sof(HS)=Sof(C02X)=Sof(H13)=Sof(HT)=
 Sof(HU)=Sof(C02Y)=Sof(H14)=Sof(HV)=Sof(HW)=Sof(C02Z)=Sof(H15)=Sof(C030)=
 Sof(H03J)=Sof(H03K)=Sof(C031)=Sof(H03L)=Sof(H03M)=Sof(H03N)=Sof(C032)=
 Sof(H03O)=Sof(H03P)=Sof(H03Q)=Sof(C033)=Sof(H033)=Sof(C24)=Sof(C038)=Sof(H038)=
 Sof(C039)=Sof(H03R)=Sof(H03S)=Sof(H03T)=Sof(C03A)=Sof(H03U)=Sof(H03V)=
 Sof(H03W)=Sof(C03C)=Sof(H03X)=Sof(H03Y)=Sof(HX)=Sof(C03D)=Sof(H03Z)=Sof(HY)=
 Sof(HZ)=Sof(C03E)=Sof(H03)=Sof(H19)=Sof(H20)=Sof(C03F)=Sof(H16)=Sof(H21)=
 Sof(H22)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C00Q(H00Q), C00R(H00R), C011(H011), C014(H014), C016(H016), C019(H019),
 C01F(H01F), C01J(H01J), C01K(H01N), C01T(H01T), C01V(H01V), C01X(H01X),
 C01Z(H01Z), C023(H023), C02M(H8), C038(H038), C7(H7A), C8(H8A), C10(H10A),
 C13(H13A), C1M(H1M), C1O(H1O), C1Q(H1Q), C1S(H1S)
6.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C010(H01A,H01B), C01B(H01K,H01L), C030(H03J,H03K), C0(H0A,
 H0B), C3(H3A,H3B)
6.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00M(H00M), C00S(H00S), C01A(H01H), C01C(H01M), C01G(H01G),
 C01I(H01I), C01L(H01R), C01M(H01S), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01S(H01U), C01W(H01W), C01Y(H01Y), C024(H024), C026(H026), C027(H027),
 C029(H029), C02A(H02G), C02C(H5), C02D(H02K), C02E(H02L), C02J(H02V), C02O(H9),
  C02Q(H10), C02Z(H15), C033(H033), C01N(H01), C9(H9A), C11(H11A), C12(H12A),
 C16(H16A), C1B(H1B), C1E(H1E), C1G(H1G), C1L(H1L), C1N(H1N), C1P(H1P),
 C1R(H1R), C1T(H1T), C1W(H1W)
6.d Idealised Me refined as rotating group:
 C01U(H01C,H01D,H01E), C020(H3,H,HA), C021(H02A,H02B,H02C), C022(H02D,H02E,
 H02F), C028(H4,HB,HC), C02B(H02H,H02I,H02J), C02F(H6,HD,HE), C02G(H02M,H02N,
 H02O), C02H(H02P,H02Q,H02R), C02I(H02S,H02T,H02U), C02K(H7,HF,HG), C02L(H02W,
 H02X,H02Y), C02P(H02Z,HH,HI), C02R(H02,HJ,HK), C02S(H1,HL,HM), C02T(H2,HN,HO),
 C02U(H11,HP,HQ), C02W(H12,HR,HS), C02X(H13,HT,HU), C02Y(H14,HV,HW), C031(H03L,
 H03M,H03N), C032(H03O,H03P,H03Q), C034(H03A,H03B,H03C), C036(H03D,H03E,H03F),
 C22(H22A,H22B,H22C), C039(H03R,H03S,H03T), C03A(H03U,H03V,H03W), C03B(H03G,
 H03H,H03I), C03C(H03X,H03Y,HX), C03D(H03Z,HY,HZ), C03E(H03,H19,H20), C03F(H16,
 H21,H22), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC), C1C(H1CA,H1CB,
 H1CC), C03G(H17,H23,H24), C1U(H1UA,H1UB,H1UC), C1V(H1VA,H1VB,H1VC), C02V(H18,
 H25,H26), C1X(H1XA,H1XB,H1XC), C1Y(H1YA,H1YB,H1YC), C1Z(H1ZA,H1ZB,H1ZC),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              57629
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.699