data_global

_publ_contact_author               'Andrei S.Batsanov'
_publ_contact_author_email          a.s.batsanov@durham.ac.uk
_publ_contact_author_id_orcid       0000-0002-4912-0981

loop_
    _publ_author_name
    _publ_author_address
 'Arkhipenko, Sergey' 
; Centre for Sustainable Chemical Processes 
 Department of Chemistry, University of Durham
 South Road, Durham DH1 3LE, United Kingdom 
;
 'Batsanov, Andrei S.' 
; Department of Chemistry, University of Durham
 South Road, Durham DH1 3LE, United Kingdom 
;
 'Sabatini, Marco T.'  
; Department of Chemistry, University College London,   
 Gower Street, London WC1E 6BT, United Kingdom 
;
 'Karaluka, Valerija'  
; Department of Chemistry, University College London,   
 Gower Street, London WC1E 6BT, United Kingdom 
;
 'Sheppard, Tom D.' 
; Department of Chemistry, University College London,   
 Gower Street, London WC1E 6BT, United Kingdom 
;
 'Rzepa, Henry S.'  
; Department of Chemistry, Imperial College London  
 South Kensington Campus, London SW7 2AZ   
 United Kingdom 
;
 'Whiting, Andrew'  
; Centre for Sustainable Chemical Processes 
 Department of Chemistry, University of Durham
 South Road, Durham DH1 3LE, United Kingdom 
;
_journal_name_full                 'Chemical Science'
_journal_volume                    '?'
_journal_page_first                '?'
_journal_page_last                 '?'
_journal_year                      '2017'
_database_code_depnum_ccdc_journal  ? 

_publ_section_title
; Mechanistic insights into the boron-catalysed direct amidation reaction
;

_publ_section_references
; 
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. 

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. 

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst., 40, 786-790;

Palatinus, L. & van der Lee, A. (2008). J. Appl. Cryst. 41, 975-984;

Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012). J. Appl. Cryst. 45,
 575-580.

;

#======================================================================

data_11d_16srv431 
_database_code_depnum_ccdc_archive	1551624     

_audit_creation_date              2016-11-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;

_chemical_name_common             ?
_chemical_name_systematic         
 'Di-2-iodophenylboronic B-O-B di-2-phenylacetate '
_chemical_formula_moiety          'C28 H22 B2 I2 O5'
_chemical_formula_sum             'C28 H22 B2 I2 O5'
_chemical_formula_weight          713.87
_chemical_melting_point           382(1)
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    10.6350(5)
_cell_length_b                    11.4814(5)
_cell_length_c                    12.2457(6)
_cell_angle_alpha                 83.1389(18)
_cell_angle_beta                  87.0947(19)
_cell_angle_gamma                 64.1817(17)
_cell_volume                      1336.36(11)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     9017
_cell_measurement_temperature     120.0
_cell_measurement_theta_max       31.29
_cell_measurement_theta_min       2.45
_shelx_estimated_absorpt_T_max    0.890
_shelx_estimated_absorpt_T_min    0.621
_exptl_absorpt_coefficient_mu     2.390
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_correction_T_min   0.8689
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0629 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.8689.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear light colourless'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    light
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.774
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        prism
_exptl_crystal_F_000              692
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.05
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0289
_diffrn_reflns_av_unetI/netI      0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_number             21913
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          29.999
_diffrn_reflns_theta_min          2.453
_diffrn_ambient_temperature       120.0
_diffrn_detector                  'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean  10.4
_diffrn_detector_type             'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device        '3-circle diffractometer'
_diffrn_measurement_device_type   'Bruker D8 Venture'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_monochromator   'focusing mirrors'
_diffrn_radiation_probe           X-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'microfocus sealed X-ray tube'
_diffrn_source_type               'Incoatec I\mS microsource'
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 6143
_reflns_number_total              7764
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing.bruker_data_scaling    'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement        'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection        'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction         'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max          0.830
_refine_diff_density_min          -0.604
_refine_diff_density_rms          0.104
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.036
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      334
_refine_ls_number_reflns          7764
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0448
_refine_ls_R_factor_gt            0.0286
_refine_ls_restrained_S_all       1.036
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0538
_refine_ls_wR_factor_ref          0.0580
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      iterative
_atom_sites_solution_secondary    difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 I1 I 1.38294(2) 0.66826(2) 0.33947(2) 0.02343(5) Uani 1 1 d . . . . .
 I2 I 0.71523(2) 1.27960(2) 0.34759(2) 0.02189(5) Uani 1 1 d . . . . .
 O1 O 0.98260(16) 1.05923(14) 0.18677(12) 0.0143(3) Uani 1 1 d . . . . .
 O2 O 1.12063(16) 0.83051(14) 0.16755(12) 0.0165(3) Uani 1 1 d . . . . .
 O3 O 0.90114(16) 0.92433(15) 0.10352(13) 0.0179(3) Uani 1 1 d . . . . .
 O4 O 1.05693(16) 0.90559(15) 0.34945(12) 0.0151(3) Uani 1 1 d . . . . .
 O5 O 0.83857(17) 0.96873(15) 0.29183(12) 0.0185(3) Uani 1 1 d . . . . .
 C1 C 1.2432(2) 0.9550(2) 0.23752(18) 0.0151(4) Uani 1 1 d . . . . .
 C2 C 1.3695(2) 0.8535(2) 0.27539(18) 0.0173(5) Uani 1 1 d . . . . .
 C3 C 1.4945(3) 0.8642(2) 0.2709(2) 0.0229(5) Uani 1 1 d . . . . .
 H3 H 1.5780 0.7927 0.2980 0.027 Uiso 1 1 calc R . . . .
 C4 C 1.4967(3) 0.9796(3) 0.2266(2) 0.0281(6) Uani 1 1 d . . . . .
 H4 H 1.5821 0.9875 0.2220 0.034 Uiso 1 1 calc R . . . .
 C5 C 1.3742(3) 1.0835(3) 0.1890(2) 0.0264(6) Uani 1 1 d . . . . .
 H5 H 1.3751 1.1633 0.1587 0.032 Uiso 1 1 calc R . . . .
 C6 C 1.2501(3) 1.0711(2) 0.19551(19) 0.0199(5) Uani 1 1 d . . . . .
 H6 H 1.1665 1.1440 0.1706 0.024 Uiso 1 1 calc R . . . .
 C7 C 0.7223(2) 1.1531(2) 0.13606(18) 0.0153(4) Uani 1 1 d . . . . .
 C8 C 0.6510(2) 1.2635(2) 0.19118(18) 0.0174(5) Uani 1 1 d . . . . .
 C9 C 0.5301(3) 1.3681(2) 0.1499(2) 0.0253(5) Uani 1 1 d . . . . .
 H9 H 0.4848 1.4419 0.1895 0.030 Uiso 1 1 calc R . . . .
 C10 C 0.4761(3) 1.3644(3) 0.0510(2) 0.0270(6) Uani 1 1 d . . . . .
 H10 H 0.3937 1.4358 0.0220 0.032 Uiso 1 1 calc R . . . .
 C11 C 0.5418(3) 1.2566(2) -0.00576(19) 0.0228(5) Uani 1 1 d . . . . .
 H11 H 0.5042 1.2534 -0.0735 0.027 Uiso 1 1 calc R . . . .
 C12 C 0.6623(2) 1.1535(2) 0.03621(18) 0.0185(5) Uani 1 1 d . . . . .
 H12 H 0.7063 1.0800 -0.0039 0.022 Uiso 1 1 calc R . . . .
 C13 C 1.0260(2) 0.8348(2) 0.10628(18) 0.0167(5) Uani 1 1 d . . . . .
 C14 C 1.0601(3) 0.7256(2) 0.03764(18) 0.0204(5) Uani 1 1 d . . . . .
 H14A H 1.1606 0.6878 0.0185 0.024 Uiso 1 1 calc R . . . .
 H14B H 1.0053 0.7582 -0.0314 0.024 Uiso 1 1 calc R . . . .
 C15 C 1.0251(2) 0.6225(2) 0.10278(18) 0.0160(4) Uani 1 1 d . . . . .
 C16 C 1.1231(3) 0.5272(2) 0.1750(2) 0.0211(5) Uani 1 1 d . . . . .
 H16 H 1.2107 0.5283 0.1844 0.025 Uiso 1 1 calc R . . . .
 C17 C 1.0940(3) 0.4311(2) 0.2331(2) 0.0294(6) Uani 1 1 d . . . . .
 H17 H 1.1619 0.3659 0.2818 0.035 Uiso 1 1 calc R . . . .
 C18 C 0.9676(3) 0.4297(3) 0.2208(2) 0.0346(7) Uani 1 1 d . . . . .
 H18 H 0.9483 0.3629 0.2601 0.042 Uiso 1 1 calc R . . . .
 C19 C 0.8680(3) 0.5254(3) 0.1511(2) 0.0346(7) Uani 1 1 d . . . . .
 H19 H 0.7798 0.5249 0.1436 0.042 Uiso 1 1 calc R . . . .
 C20 C 0.8965(3) 0.6219(3) 0.0922(2) 0.0264(6) Uani 1 1 d . . . . .
 H20 H 0.8277 0.6876 0.0446 0.032 Uiso 1 1 calc R . . . .
 C21 C 0.9315(2) 0.9245(2) 0.36636(18) 0.0170(5) Uani 1 1 d . . . . .
 C22 C 0.8909(3) 0.8944(2) 0.48128(18) 0.0212(5) Uani 1 1 d . . . . .
 H22A H 0.8324 0.9772 0.5120 0.025 Uiso 1 1 calc R . . . .
 H22B H 0.9765 0.8486 0.5268 0.025 Uiso 1 1 calc R . . . .
 C23 C 0.8117(2) 0.8118(2) 0.48992(18) 0.0180(5) Uani 1 1 d . . . . .
 C24 C 0.8688(3) 0.6903(2) 0.4525(2) 0.0281(6) Uani 1 1 d . . . . .
 H24 H 0.9569 0.6594 0.4166 0.034 Uiso 1 1 calc R . . . .
 C25 C 0.7968(4) 0.6136(3) 0.4675(2) 0.0388(7) Uani 1 1 d . . . . .
 H25 H 0.8353 0.5304 0.4413 0.047 Uiso 1 1 calc R . . . .
 C26 C 0.6699(3) 0.6580(3) 0.5202(2) 0.0398(8) Uani 1 1 d . . . . .
 H26 H 0.6219 0.6045 0.5319 0.048 Uiso 1 1 calc R . . . .
 C27 C 0.6124(3) 0.7789(3) 0.5559(2) 0.0364(7) Uani 1 1 d . . . . .
 H27 H 0.5241 0.8095 0.5915 0.044 Uiso 1 1 calc R . . . .
 C28 C 0.6818(3) 0.8563(3) 0.5405(2) 0.0243(5) Uani 1 1 d . . . . .
 H28 H 0.6407 0.9406 0.5646 0.029 Uiso 1 1 calc R . . . .
 B1 B 1.0974(3) 0.9481(2) 0.2321(2) 0.0155(5) Uani 1 1 d . . . . .
 B2 B 0.8650(3) 1.0351(2) 0.1776(2) 0.0166(5) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1 C2 2.123(2) . ?
 I2 C8 2.121(2) . ?
 O1 B1 1.403(3) . ?
 O1 B2 1.406(3) . ?
 O2 C13 1.266(3) . ?
 O2 B1 1.567(3) . ?
 O3 C13 1.276(3) . ?
 O3 B2 1.549(3) . ?
 O4 C21 1.265(3) . ?
 O4 B1 1.563(3) . ?
 O5 C21 1.269(3) . ?
 O5 B2 1.584(3) . ?
 C1 C2 1.396(3) . ?
 C1 C6 1.401(3) . ?
 C1 B1 1.591(3) . ?
 C2 C3 1.385(3) . ?
 C3 C4 1.380(4) . ?
 C4 C5 1.381(4) . ?
 C5 C6 1.386(3) . ?
 C7 C8 1.397(3) . ?
 C7 C12 1.406(3) . ?
 C7 B2 1.588(3) . ?
 C8 C9 1.389(3) . ?
 C9 C10 1.380(4) . ?
 C10 C11 1.380(3) . ?
 C11 C12 1.382(3) . ?
 C13 C14 1.496(3) . ?
 C14 C15 1.518(3) . ?
 C15 C16 1.391(3) . ?
 C15 C20 1.384(3) . ?
 C16 C17 1.381(3) . ?
 C17 C18 1.368(4) . ?
 C18 C19 1.382(4) . ?
 C19 C20 1.385(4) . ?
 C21 C22 1.496(3) . ?
 C22 C23 1.511(3) . ?
 C23 C24 1.382(3) . ?
 C23 C28 1.389(3) . ?
 C24 C25 1.389(4) . ?
 C25 C26 1.375(5) . ?
 C26 C27 1.368(4) . ?
 C27 C28 1.374(4) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 B1 O1 B2 111.77(18) . . ?
 C13 O2 B1 121.02(18) . . ?
 C13 O3 B2 117.88(18) . . ?
 C21 O4 B1 118.15(18) . . ?
 C21 O5 B2 120.15(18) . . ?
 C2 C1 C6 115.4(2) . . ?
 C2 C1 B1 126.3(2) . . ?
 C6 C1 B1 118.2(2) . . ?
 C1 C2 I1 121.50(16) . . ?
 C3 C2 I1 115.38(17) . . ?
 C3 C2 C1 123.1(2) . . ?
 C4 C3 C2 119.4(2) . . ?
 C3 C4 C5 119.8(2) . . ?
 C4 C5 C6 119.8(2) . . ?
 C5 C6 C1 122.5(2) . . ?
 C8 C7 C12 115.6(2) . . ?
 C8 C7 B2 124.0(2) . . ?
 C12 C7 B2 120.3(2) . . ?
 C7 C8 I2 122.22(17) . . ?
 C9 C8 I2 115.08(17) . . ?
 C9 C8 C7 122.7(2) . . ?
 C10 C9 C8 119.5(2) . . ?
 C11 C10 C9 119.9(2) . . ?
 C10 C11 C12 119.8(2) . . ?
 C11 C12 C7 122.4(2) . . ?
 O2 C13 O3 123.6(2) . . ?
 O2 C13 C14 118.3(2) . . ?
 O3 C13 C14 118.0(2) . . ?
 C13 C14 C15 108.64(18) . . ?
 C16 C15 C14 119.7(2) . . ?
 C20 C15 C14 121.1(2) . . ?
 C20 C15 C16 119.1(2) . . ?
 C17 C16 C15 120.5(2) . . ?
 C18 C17 C16 120.1(2) . . ?
 C17 C18 C19 120.1(2) . . ?
 C18 C19 C20 120.2(3) . . ?
 C15 C20 C19 120.0(2) . . ?
 O4 C21 O5 123.7(2) . . ?
 O4 C21 C22 117.7(2) . . ?
 O5 C21 C22 118.6(2) . . ?
 C21 C22 C23 113.99(19) . . ?
 C24 C23 C22 121.2(2) . . ?
 C24 C23 C28 119.4(2) . . ?
 C28 C23 C22 119.4(2) . . ?
 C23 C24 C25 119.7(3) . . ?
 C26 C25 C24 120.1(3) . . ?
 C27 C26 C25 120.3(3) . . ?
 C26 C27 C28 120.2(3) . . ?
 C27 C28 C23 120.3(3) . . ?
 O1 B1 O2 109.09(18) . . ?
 O1 B1 O4 108.61(18) . . ?
 O1 B1 C1 118.13(19) . . ?
 O2 B1 C1 107.74(17) . . ?
 O4 B1 O2 102.55(16) . . ?
 O4 B1 C1 109.59(18) . . ?
 O1 B2 O3 109.39(18) . . ?
 O1 B2 O5 109.15(18) . . ?
 O1 B2 C7 118.47(19) . . ?
 O3 B2 O5 101.05(16) . . ?
 O3 B2 C7 108.68(18) . . ?
 O5 B2 C7 108.69(18) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 C1 B1 O2 C13 -145.81(19) . . . . ?
 C1 B1 O4 C21 163.42(19) . . . . ?
 C2 C1 B1 O1 -177.2(2) . . . . ?
 C2 C1 B1 O2 -53.1(3) . . . . ?
 C2 C1 B1 O4 57.7(3) . . . . ?
 C6 C1 B1 O1 -0.8(3) . . . . ?
 C6 C1 B1 O2 123.3(2) . . . . ?
 C6 C1 B1 O4 -125.9(2) . . . . ?
 C7 B2 O3 C13 163.67(18) . . . . ?
 C7 B2 O5 C21 -143.4(2) . . . . ?
 C8 C7 B2 O1 -61.7(3) . . . . ?
 C8 C7 B2 O3 172.74(19) . . . . ?
 C8 C7 B2 O5 63.6(3) . . . . ?
 C12 C7 B2 O1 115.9(2) . . . . ?
 C12 C7 B2 O3 -9.7(3) . . . . ?
 C12 C7 B2 O5 -118.9(2) . . . . ?
 C13 O2 B1 O1 -16.4(3) . . . . ?
 C13 O2 B1 O4 98.6(2) . . . . ?
 C13 O3 B2 O1 32.9(3) . . . . ?
 C13 O3 B2 O5 -82.1(2) . . . . ?
 C13 C14 C15 C16 -86.1(3) . . . . ?
 C13 C14 C15 C20 93.5(3) . . . . ?
 C15 C14 C13 O2 90.8(2) . . . . ?
 C15 C14 C13 O3 -86.1(2) . . . . ?
 C21 O4 B1 O1 33.0(3) . . . . ?
 C21 O4 B1 O2 -82.3(2) . . . . ?
 C21 O5 B2 O1 -12.9(3) . . . . ?
 C21 O5 B2 O3 102.3(2) . . . . ?
 C21 C22 C23 C24 58.2(3) . . . . ?
 C21 C22 C23 C28 -124.5(2) . . . . ?
 C23 C22 C21 O4 -130.9(2) . . . . ?
 C23 C22 C21 O5 49.9(3) . . . . ?
 B1 O1 B2 O3 -59.2(2) . . . . ?
 B1 O1 B2 O5 50.5(2) . . . . ?
 B1 O1 B2 C7 175.52(19) . . . . ?
 B1 O2 C13 O3 -9.8(3) . . . . ?
 B1 O2 C13 C14 173.48(18) . . . . ?
 B1 O4 C21 O5 4.4(3) . . . . ?
 B1 O4 C21 C22 -174.70(19) . . . . ?
 B2 O1 B1 O2 50.8(2) . . . . ?
 B2 O1 B1 O4 -60.2(2) . . . . ?
 B2 O1 B1 C1 174.23(19) . . . . ?
 B2 O3 C13 O2 1.4(3) . . . . ?
 B2 O3 C13 C14 178.10(18) . . . . ?
 B2 O5 C21 O4 -14.7(3) . . . . ?
 B2 O5 C21 C22 164.4(2) . . . . ?

_shelx_SHELXL_version_number      '2014/7'

#===END 
