# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1901002os
_database_code_depnum_ccdc_archive 'CCDC 2195814'
loop_
_audit_author_name
_audit_author_address
'Hidetoshi Kawai'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2022-08-09 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_1901002os           
;
PROBLEM: Atom C31             has ADP max/min Ratio .....        3.3 prolat
RESPONSE: due to the disordered alkylene chains 
;
_vrf_PLAT215_1901002os           
;
PROBLEM: Disordered C23       has ADP max/min Ratio .....        3.7 Note
RESPONSE: due to the disordered alkylene chains 
;
_vrf_PLAT220_1901002os           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.7 Ratio
RESPONSE: due to the disordered alkylene chains 
;
_vrf_PLAT234_1901002os           
;
PROBLEM: Large Hirshfeld Difference C24      --C25      .       0.21 Ang.
RESPONSE: due to the disordered alkylene chains 
;
_vrf_PLAT241_1901002os           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C28 Check
RESPONSE: due to the disordered alkylene chains 
;
_vrf_PLAT250_1901002os           
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.3 Note
RESPONSE: due to the disordered alkylene chains 
;
_vrf_PLAT329_1901002os           
;
PROBLEM: Carbon Atom Hybridisation Unclear for ..........        C30 Check
RESPONSE: due to the disordered alkylene chains 
;
_vrf_PLAT340_1901002os           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00482 Ang.
RESPONSE: due to the disordered alkylene chains 
;
# Added during the CSD deposition process: Tuesday 09 August 2022 09:21 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H75 B3 O9'
_chemical_formula_moiety         'C54 H75 B3 O9'
_chemical_formula_weight         900.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   15.6791(3)
_cell_length_b                   19.9517(4)
_cell_length_c                   18.0668(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.201(8)
_cell_angle_gamma                90.0000
_cell_volume                     5304.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21648
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      68.30
_cell_measurement_temperature    193
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944.00
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.916

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      193
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            30762
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         3.733
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4866
_reflns_number_gt                2747
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.1976
_refine_ls_wR_factor_gt          0.1690
_refine_ls_number_restraints     36
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4866
_refine_ls_number_parameters     381
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0652P)²+5.7297P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0090 0.0039
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 0.500000 0.29008(12) 0.750000 0.0481(8) Uani 1 2 d S T P . .
O2 O 0.46493(14) 0.18684(9) 0.68081(11) 0.0526(6) Uani 1 1 d . . . . .
O3 O 0.37746(17) 0.46131(10) 0.50970(12) 0.0718(7) Uani 1 1 d . . . . .
O4 O 0.29661(16) 0.25382(12) 0.39115(11) 0.0691(7) Uani 1 1 d . . . . .
O5 O 0.4368(2) -0.06922(13) 0.6132(2) 0.1166(11) Uani 1 1 d . . . . .
C1 C 0.4227(2) 0.29256(14) 0.59971(16) 0.0476(8) Uani 1 1 d . . . . .
C2 C 0.4237(2) 0.36278(15) 0.59452(16) 0.0506(8) Uani 1 1 d . . . . .
H2 H 0.453317 0.388976 0.640076 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3811(2) 0.39345(15) 0.52256(18) 0.0568(9) Uani 1 1 d . . . . .
C4 C 0.3380(2) 0.35532(17) 0.45604(18) 0.0619(10) Uani 1 1 d . . . . .
H4 H 0.307759 0.376832 0.407051 0.074 Uiso 1 1 calc R U . . .
C5 C 0.3387(2) 0.28671(16) 0.46051(16) 0.0547(9) Uani 1 1 d . . . . .
C6 C 0.3805(2) 0.25479(15) 0.53227(16) 0.0502(8) Uani 1 1 d . . . . .
H6 H 0.380239 0.207261 0.535271 0.060 Uiso 1 1 calc R U . . .
C7 C 0.500000 0.0741(2) 0.750000 0.0527(12) Uani 1 2 d S T P . .
C8 C 0.4665(2) 0.03913(15) 0.6791(2) 0.0619(9) Uani 1 1 d . . . . .
H8 H 0.443162 0.062705 0.630577 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4673(3) -0.02993(17) 0.6799(3) 0.0789(12) Uani 1 1 d . . . . .
C10 C 0.500000 -0.0647(2) 0.750000 0.0910(19) Uani 1 2 d S T P . .
H10 H 0.500002 -0.112307 0.750001 0.109 Uiso 1 2 calc R U P . .
C11 C 0.4246(3) 0.50401(15) 0.57390(19) 0.0619(9) Uani 1 1 d . . . . .
H11A H 0.489719 0.491675 0.595282 0.074 Uiso 1 1 calc R U . . .
H11B H 0.398857 0.499568 0.616578 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4140(3) 0.57509(15) 0.5435(2) 0.0671(10) Uani 1 1 d . . . . .
H12A H 0.348537 0.586124 0.520793 0.080 Uiso 1 1 calc R U . . .
H12B H 0.439906 0.578644 0.500834 0.080 Uiso 1 1 calc R U . . .
C13 C 0.4605(3) 0.62514(15) 0.6073(2) 0.0702(11) Uani 1 1 d . . . . .
H13A H 0.526878 0.616949 0.626202 0.084 Uiso 1 1 calc R U . . .
H13B H 0.439300 0.618318 0.652429 0.084 Uiso 1 1 calc R U . . .
C14 C 0.4421(3) 0.69749(16) 0.5791(2) 0.0818(12) Uani 1 1 d . . . . .
H14A H 0.376234 0.706668 0.563995 0.098 Uiso 1 1 calc R U . . .
H14B H 0.459103 0.703424 0.531604 0.098 Uiso 1 1 calc R U . . .
C15 C 0.4948(3) 0.74823(18) 0.6421(3) 0.1010(15) Uani 1 1 d . . . . .
H16A H 0.560688 0.738832 0.657404 0.121 Uiso 1 1 calc R U . . .
H16B H 0.483846 0.793851 0.619184 0.121 Uiso 1 1 calc R U . . .
C16 C 0.4694(4) 0.74648(16) 0.7121(3) 0.1025(18) Uani 1 1 d . . . . .
H17 H 0.406509 0.745258 0.705081 0.123 Uiso 1 1 calc R U . . .
C17 C 0.3010(3) 0.18258(18) 0.39159(18) 0.0706(11) Uani 1 1 d . . . . .
H17A H 0.267950 0.163529 0.424535 0.085 Uiso 1 1 calc R U . . .
H17B H 0.364911 0.167188 0.412554 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2561(3) 0.1613(2) 0.3055(2) 0.0908(13) Uani 1 1 d D U . . .
H18A H 0.193037 0.178544 0.285252 0.109 Uiso 0.8 1 calc R U P A 1
H18B H 0.289622 0.181494 0.273566 0.109 Uiso 0.8 1 calc R U P A 1
H18C H 0.204083 0.132308 0.303466 0.109 Uiso 0.2 1 calc R U P B 2
H18D H 0.229964 0.202408 0.275563 0.109 Uiso 0.2 1 calc R U P B 2
C19 C 0.2546(4) 0.0898(2) 0.2962(3) 0.0823(16) Uani 0.8 1 d . . P C 1
H19A H 0.219927 0.069794 0.327337 0.099 Uiso 0.8 1 calc R U P C 1
H19B H 0.317564 0.072546 0.317815 0.099 Uiso 0.8 1 calc R U P C 1
C20 C 0.2117(6) 0.0671(3) 0.2098(4) 0.102(2) Uani 0.8 1 d . U P C 1
H20A H 0.160065 0.097090 0.182473 0.123 Uiso 0.8 1 calc R U P C 1
H20B H 0.257267 0.071781 0.183516 0.123 Uiso 0.8 1 calc R U P C 1
C21 C 0.1777(11) -0.0056(7) 0.2015(7) 0.082(4) Uani 0.5 1 d . U P C 1
H21A H 0.126635 -0.008392 0.221761 0.098 Uiso 0.5 1 calc R U P C 1
H21B H 0.153274 -0.016923 0.144638 0.098 Uiso 0.5 1 calc R U P C 1
C22 C 0.2451(10) -0.0561(6) 0.2419(6) 0.062(3) Uani 0.5 1 d D U P C 1
H22 H 0.307130 -0.049048 0.248152 0.075 Uiso 0.5 1 calc R U P C 1
C23 C 0.220(2) -0.1139(10) 0.2710(14) 0.106(9) Uani 0.5 1 d D U P C 1
H23 H 0.160167 -0.124200 0.268591 0.127 Uiso 0.5 1 calc R U P C 1
C24 C 0.2994(7) -0.1572(4) 0.3061(7) 0.133(3) Uani 0.7 1 d . . P C 1
H24A H 0.352731 -0.132981 0.302053 0.160 Uiso 0.7 1 calc R U P C 1
H24B H 0.290594 -0.197286 0.272023 0.160 Uiso 0.7 1 calc R U P C 1
C25 C 0.3245(5) -0.1811(4) 0.3876(4) 0.098(2) Uani 0.7 1 d . . P C 1
H25A H 0.384336 -0.203616 0.401568 0.118 Uiso 0.7 1 calc R U P C 1
H25B H 0.279802 -0.215650 0.389081 0.118 Uiso 0.7 1 calc R U P C 1
C26 C 0.3304(7) -0.1306(5) 0.4501(6) 0.100(3) Uani 0.5 1 d D U P C 1
H26B H 0.274295 -0.103190 0.433008 0.120 Uiso 0.5 1 calc R U P C 1
H26A H 0.332968 -0.154501 0.498869 0.120 Uiso 0.5 1 calc R U P C 1
C27 C 0.4060(6) -0.0876(5) 0.4676(7) 0.091(3) Uani 0.5 1 d D U P C 1
H27A H 0.403430 -0.061047 0.420536 0.109 Uiso 0.5 1 calc R U P C 1
H27B H 0.463275 -0.113631 0.485212 0.109 Uiso 0.5 1 calc R U P C 1
C28 C 0.4003(5) -0.0370(3) 0.5401(3) 0.155(3) Uani 1 1 d D U . . .
H28A H 0.434515 0.004782 0.540512 0.186 Uiso 0.5 1 calc R U P C 1
H28B H 0.336139 -0.024875 0.530609 0.186 Uiso 0.5 1 calc R U P C 1
H28C H 0.447366 -0.016707 0.522133 0.186 Uiso 0.5 1 calc R U P C 2
H28D H 0.353553 -0.003282 0.539095 0.186 Uiso 0.5 1 calc R U P C 2
C29 C 0.3026(14) 0.1279(17) 0.2619(12) 0.149(12) Uani 0.2 1 d D U P C 2
H29A H 0.327262 0.084348 0.286094 0.179 Uiso 0.2 1 calc R U P C 2
H29B H 0.352749 0.155702 0.256976 0.179 Uiso 0.2 1 calc R U P C 2
C30 C 0.2244(13) 0.1183(11) 0.1796(9) 0.134(7) Uani 0.3 1 d D U P C 2
H30A H 0.169353 0.143058 0.178824 0.161 Uiso 0.3 1 calc R U P C 2
H30B H 0.243957 0.135918 0.136795 0.161 Uiso 0.3 1 calc R U P C 2
C31 C 0.204(3) 0.046(2) 0.1677(17) 0.173(18) Uani 0.2 1 d . U P C 2
H31A H 0.142905 0.041978 0.171945 0.208 Uiso 0.2 1 calc R U P C 2
H31B H 0.194089 0.039197 0.110963 0.208 Uiso 0.2 1 calc R U P C 2
C32 C 0.2401(11) -0.0054(7) 0.1968(8) 0.090(4) Uani 0.5 1 d . U P C 2
H32 H 0.298702 -0.016331 0.195789 0.108 Uiso 0.5 1 calc R U P C 2
C33 C 0.1930(14) -0.0523(10) 0.2351(10) 0.100(6) Uani 0.5 1 d . U P C 2
H33 H 0.132907 -0.047531 0.235509 0.119 Uiso 0.5 1 calc R U P C 2
C34 C 0.2576(18) -0.1080(13) 0.2726(13) 0.099(7) Uani 0.5 1 d . U P C 2
H34A H 0.312856 -0.096515 0.260577 0.119 Uiso 0.5 1 calc R U P C 2
H34B H 0.231062 -0.147294 0.239060 0.119 Uiso 0.5 1 calc R U P C 2
C35 C 0.2946(14) -0.1370(8) 0.3547(9) 0.100(6) Uani 0.3 1 d . U P C 2
H35A H 0.244198 -0.158551 0.367037 0.120 Uiso 0.3 1 calc R U P C 2
H35B H 0.339489 -0.172214 0.355892 0.120 Uiso 0.3 1 calc R U P C 2
C36 C 0.3383(11) -0.0871(7) 0.4164(6) 0.144(5) Uani 0.5 1 d D U P C 2
H36A H 0.395443 -0.073265 0.409040 0.173 Uiso 0.5 1 calc R U P C 2
H36B H 0.298264 -0.047199 0.405224 0.173 Uiso 0.5 1 calc R U P C 2
C37 C 0.3595(12) -0.1016(6) 0.4950(6) 0.145(6) Uani 0.5 1 d D U P C 2
H37A H 0.404029 -0.138725 0.510757 0.174 Uiso 0.5 1 calc R U P C 2
H37B H 0.304256 -0.114974 0.506099 0.174 Uiso 0.5 1 calc R U P C 2
B21 B 0.500000 0.1523(2) 0.750000 0.0485(13) Uani 1 2 d S T P . .
B37 B 0.4646(3) 0.25578(16) 0.67971(19) 0.0462(9) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
O1 B37 1.379(3) 2_656 ?
O1 B37 1.379(3) . ?
O2 B21 1.366(3) . ?
O2 B37 1.376(4) . ?
O3 C3 1.372(3) . ?
O3 C11 1.423(4) . ?
O4 C5 1.366(3) . ?
O4 C17 1.423(4) . ?
O5 C9 1.378(4) . ?
O5 C28 1.400(6) . ?
C1 C6 1.390(4) . ?
C1 C2 1.405(4) . ?
C1 B37 1.550(4) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(4) . ?
C4 C5 1.371(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(4) . ?
C7 C8 1.392(4) 2_656 ?
C7 B21 1.559(6) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.509(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.510(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.534(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.453(6) . ?
C15 H16A 0.9900 . ?
C15 H16B 0.9900 . ?
C16 C16 1.374(9) 2_656 ?
C16 H17 0.9500 . ?
C17 C18 1.530(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C29 1.411(16) . ?
C18 C19 1.436(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C19 C20 1.539(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.536(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.461(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.378(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.46(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.466(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.494(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.409(12) . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
C27 C28 1.681(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C37 1.542(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C29 C30 1.579(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.48(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.20(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.50(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.50(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.51(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.475(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.372(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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
B37 O1 B37 120.5(3) 2_656 . ?
B21 O2 B37 121.1(3) . . ?
C3 O3 C11 118.2(2) . . ?
C5 O4 C17 117.9(2) . . ?
C9 O5 C28 117.9(3) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 B37 118.7(3) . . ?
C2 C1 B37 121.6(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
O3 C3 C2 125.1(3) . . ?
O3 C3 C4 114.6(3) . . ?
C2 C3 C4 120.4(3) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
O4 C5 C4 115.7(3) . . ?
O4 C5 C6 124.0(3) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C8 C7 C8 119.8(4) . 2_656 ?
C8 C7 B21 120.1(2) . . ?
C8 C7 B21 120.1(2) 2_656 . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
O5 C9 C8 124.1(4) . . ?
O5 C9 C10 115.1(3) . . ?
C8 C9 C10 120.8(4) . . ?
C9 C10 C9 119.6(5) . 2_656 ?
C9 C10 H10 120.2 . . ?
C9 C10 H10 120.2 2_656 . ?
O3 C11 C12 107.8(3) . . ?
O3 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
O3 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C11 C12 C13 112.4(3) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 112.6(3) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 112.7(3) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 113.0(4) . . ?
C16 C15 H16A 109.0 . . ?
C14 C15 H16A 109.0 . . ?
C16 C15 H16B 109.0 . . ?
C14 C15 H16B 109.0 . . ?
H16A C15 H16B 107.8 . . ?
C16 C16 C15 124.1(7) 2_656 . ?
C16 C16 H17 118.0 2_656 . ?
C15 C16 H17 118.0 . . ?
O4 C17 C18 105.5(3) . . ?
O4 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
O4 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.8 . . ?
C29 C18 C17 123.6(9) . . ?
C19 C18 C17 112.2(4) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C29 C18 H18C 106.4 . . ?
C17 C18 H18C 106.4 . . ?
C29 C18 H18D 106.4 . . ?
C17 C18 H18D 106.4 . . ?
H18C C18 H18D 106.5 . . ?
C18 C19 C20 113.2(4) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 113.1(7) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 115.9(14) . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C21 121(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 110(2) . . ?
C22 C23 H23 124.8 . . ?
C24 C23 H23 124.8 . . ?
C23 C24 C25 121.4(12) . . ?
C23 C24 H24A 107.0 . . ?
C25 C24 H24A 107.0 . . ?
C23 C24 H24B 107.0 . . ?
C25 C24 H24B 107.0 . . ?
H24A C24 H24B 106.7 . . ?
C24 C25 C26 117.7(8) . . ?
C24 C25 H25A 107.9 . . ?
C26 C25 H25A 107.9 . . ?
C24 C25 H25B 107.9 . . ?
C26 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
C27 C26 C25 114.1(11) . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
H26B C26 H26A 107.6 . . ?
C26 C27 C28 105.8(9) . . ?
C26 C27 H27A 110.6 . . ?
C28 C27 H27A 110.6 . . ?
C26 C27 H27B 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
O5 C28 C37 94.3(6) . . ?
O5 C28 C27 110.2(6) . . ?
O5 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
O5 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
O5 C28 H28C 112.9 . . ?
C37 C28 H28C 112.9 . . ?
O5 C28 H28D 112.9 . . ?
C37 C28 H28D 112.9 . . ?
H28C C28 H28D 110.3 . . ?
C18 C29 C30 101.5(14) . . ?
C18 C29 H29A 111.5 . . ?
C30 C29 H29A 111.5 . . ?
C18 C29 H29B 111.5 . . ?
C30 C29 H29B 111.5 . . ?
H29A C29 H29B 109.3 . . ?
C31 C30 C29 108(2) . . ?
C31 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
C32 C31 C30 136(3) . . ?
C32 C31 H31A 103.1 . . ?
C30 C31 H31A 103.1 . . ?
C32 C31 H31B 103.1 . . ?
C30 C31 H31B 103.1 . . ?
H31A C31 H31B 105.1 . . ?
C31 C32 C33 120(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 108(2) . . ?
C32 C33 H33 126.1 . . ?
C34 C33 H33 126.1 . . ?
C33 C34 C35 134(2) . . ?
C33 C34 H34A 103.6 . . ?
C35 C34 H34A 103.6 . . ?
C33 C34 H34B 103.6 . . ?
C35 C34 H34B 103.6 . . ?
H34A C34 H34B 105.3 . . ?
C36 C35 C34 113.9(14) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 121.5(13) . . ?
C37 C36 H36A 107.0 . . ?
C35 C36 H36A 107.0 . . ?
C37 C36 H36B 107.0 . . ?
C35 C36 H36B 107.0 . . ?
H36A C36 H36B 106.7 . . ?
C36 C37 C28 106.1(10) . . ?
C36 C37 H37A 110.5 . . ?
C28 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
C28 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
O2 B21 O2 119.3(4) . 2_656 ?
O2 B21 C7 120.33(19) . . ?
O2 B21 C7 120.33(19) 2_656 . ?
O2 B37 O1 119.0(3) . . ?
O2 B37 C1 119.0(3) . . ?
O1 B37 C1 122.0(3) . . ?

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
C6 C1 C2 C3 1.2(5) . . . . ?
B37 C1 C2 C3 -176.5(3) . . . . ?
C11 O3 C3 C2 3.3(5) . . . . ?
C11 O3 C3 C4 -176.4(3) . . . . ?
C1 C2 C3 O3 -179.8(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
O3 C3 C4 C5 178.3(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C17 O4 C5 C4 175.7(3) . . . . ?
C17 O4 C5 C6 -4.3(5) . . . . ?
C3 C4 C5 O4 -178.1(3) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
O4 C5 C6 C1 179.2(3) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
B37 C1 C6 C5 177.0(3) . . . . ?
C8 C7 C8 C9 -0.4(2) 2_656 . . . ?
B21 C7 C8 C9 179.6(2) . . . . ?
C28 O5 C9 C8 -1.8(7) . . . . ?
C28 O5 C9 C10 178.2(4) . . . . ?
C7 C8 C9 O5 -179.3(3) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
O5 C9 C10 C9 179.6(4) . . . 2_656 ?
C8 C9 C10 C9 -0.4(3) . . . 2_656 ?
C3 O3 C11 C12 177.1(3) . . . . ?
O3 C11 C12 C13 179.2(3) . . . . ?
C11 C12 C13 C14 -174.2(3) . . . . ?
C12 C13 C14 C15 -175.8(3) . . . . ?
C13 C14 C15 C16 -62.9(5) . . . . ?
C14 C15 C16 C16 134.3(3) . . . 2_656 ?
C5 O4 C17 C18 -174.9(3) . . . . ?
O4 C17 C18 C29 116.1(19) . . . . ?
O4 C17 C18 C19 -179.5(4) . . . . ?
C17 C18 C19 C20 -178.7(5) . . . . ?
C18 C19 C20 C21 -158.7(8) . . . . ?
C19 C20 C21 C22 -56.0(16) . . . . ?
C20 C21 C22 C23 149.2(15) . . . . ?
C21 C22 C23 C24 178.0(11) . . . . ?
C22 C23 C24 C25 125.2(14) . . . . ?
C23 C24 C25 C26 -49.5(13) . . . . ?
C24 C25 C26 C27 -72.0(12) . . . . ?
C25 C26 C27 C28 -178.6(7) . . . . ?
C9 O5 C28 C37 -167.3(7) . . . . ?
C9 O5 C28 C27 157.5(5) . . . . ?
C26 C27 C28 O5 82.1(10) . . . . ?
C17 C18 C29 C30 179.5(11) . . . . ?
C18 C29 C30 C31 -112(3) . . . . ?
C29 C30 C31 C32 -15(7) . . . . ?
C30 C31 C32 C33 120(6) . . . . ?
C31 C32 C33 C34 -175(2) . . . . ?
C32 C33 C34 C35 125(2) . . . . ?
C33 C34 C35 C36 -55(3) . . . . ?
C34 C35 C36 C37 167(2) . . . . ?
C35 C36 C37 C28 -178.0(14) . . . . ?
O5 C28 C37 C36 -165.0(13) . . . . ?
B37 O2 B21 O2 0.2(2) . . . 2_656 ?
B37 O2 B21 C7 -179.8(2) . . . . ?
C8 C7 B21 O2 1.78(19) . . . . ?
C8 C7 B21 O2 -178.23(19) 2_656 . . . ?
C8 C7 B21 O2 -178.22(19) . . . 2_656 ?
C8 C7 B21 O2 1.78(19) 2_656 . . 2_656 ?
B21 O2 B37 O1 -0.3(4) . . . . ?
B21 O2 B37 C1 -179.1(2) . . . . ?
B37 O1 B37 O2 0.1(2) 2_656 . . . ?
B37 O1 B37 C1 178.9(4) 2_656 . . . ?
C6 C1 B37 O2 4.9(5) . . . . ?
C2 C1 B37 O2 -177.4(3) . . . . ?
C6 C1 B37 O1 -173.9(3) . . . . ?
C2 C1 B37 O1 3.8(5) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        'Boroxine macrocycle'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
