The borylamino-diborata-allyl anion.
Shere, Henry T. W.; Liu, Han-Ying; Neale, Samuel E.; Hill, Michael S.; Mahon, Mary F.; McMullin, Claire L.; Chemical science 15 (2024) 7999–8007; doi:10.1039/d4sc01953a

data_1571507
_publ_section_title
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 The borylamino-diborata-allyl anion.
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_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7999
_journal_page_last               8007
_journal_paper_doi               10.1039/d4sc01953a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C52 H86 B3 Mg N3 O6, 0.5(C7 H8)'
_chemical_formula_sum            'C55.5 H90 B3 Mg N3 O6'
_chemical_formula_weight         952.04
_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             2023-09-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-02 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.59510(10)
_cell_length_b                   19.74650(10)
_cell_length_c                   24.9374(2)
_cell_measurement_reflns_used    34243
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8380
_cell_measurement_theta_min      4.9370
_cell_volume                     5674.92(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79287
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.977
_diffrn_reflns_theta_min         3.836
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.114
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         11295
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+1.6182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10098
_reflns_number_total             11295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01953a2.cif
_cod_data_source_block           s21msh67-cpd-3
_cod_depositor_comments
'Adding full bibliography for 1571507--1571510.cif.'
_cod_original_formula_sum        'C55.50 H90 B3 Mg N3 O6'
_cod_database_code               1571507
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C24 \\sim C19-C24A
 with sigma of 0.02
 C24-C26 \\sim C24A-C26A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C26-C25 \\sim C26A-C25A
 with sigma of 0.04
 C19-C26 \\sim C19-C26A
 with sigma of 0.04
 C19-C25 \\sim C19-C25A
 with sigma of 0.04
 O4-C37 \\sim O4-C37A \\sim O3-C36 \\sim O3-C36A
 with sigma of 0.005
 C37A-C36A \\sim C37-C36
 with sigma of 0.005
 C40A-C37A \\sim C41A-C37A \\sim C41-C37 \\sim C40-C37 \\sim C39-C36 \\sim
C39A-C36A \\sim C38-C36 
 C38A-C36A
 with sigma of 0.005
3. Restrained planarity
 C53, C53A, C54, C54A, C55, C55A, C57
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C53 \\sim C53A \\sim C54 \\sim C54A \\sim C55 \\sim C55A \\sim C57: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C36A \\sim C37A
\\sim C38A \\sim C39A \\sim C40A \\sim C41A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.01 within 2A
5. Others
 Fixed Sof: C24(0.55) H24(0.55) C25(0.55) H25A(0.55) H25B(0.55) H25C(0.55)
 C26(0.55) H26A(0.55) H26B(0.55) H26C(0.55) C36(0.75) C37(0.75) C38(0.75)
 H38A(0.75) H38B(0.75) H38C(0.75) C39(0.75) H39A(0.75) H39B(0.75) H39C(0.75)
 C40(0.75) H40A(0.75) H40B(0.75) H40C(0.75) C41(0.75) H41A(0.75) H41B(0.75)
 H41C(0.75) C24A(0.45) H24A(0.45) C25A(0.45) H25D(0.45) H25E(0.45) H25F(0.45)
 C26A(0.45) H26D(0.45) H26E(0.45) H26F(0.45) C36A(0.25) C37A(0.25) C38A(0.25)
 H38D(0.25) H38E(0.25) H38F(0.25) C39A(0.25) H39D(0.25) H39E(0.25) H39F(0.25)
 C40A(0.25) H40D(0.25) H40E(0.25) H40F(0.25) C41A(0.25) H41D(0.25) H41E(0.25)
 H41F(0.25) C53(0.5) H53(0.5) C53A(0.5) H53A(0.5) C54(0.5) H54(0.5) C54A(0.5)
 H54A(0.5) C55(0.5) C55A(0.5) H55A(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C27(H27), C24(H24), C24A(H24A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C53(H53),
 C53A(H53A), C54(H54), C54A(H54A), C55A(H55A)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,
 H40E,H40F), C41A(H41D,H41E,H41F), C57(H57A,H57B,H57C)
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_shelx_res_checksum              16121