# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1843695'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_audit_creation_date             2018-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H40 Na2 O10, 2(C24 H20 B)'
_chemical_formula_sum            'C68 H80 B2 Na2 O10'
_chemical_formula_weight         1124.92
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0154(13)
_cell_length_b                   12.3870(13)
_cell_length_c                   20.7837(18)
_cell_angle_alpha                90
_cell_angle_beta                 112.885(5)
_cell_angle_gamma                90
_cell_volume                     3087.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.396
_cell_measurement_theta_min      3.192
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35262
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         3.198
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4431
_reflns_number_total             5440
_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_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0175(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+1.7868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C25-Na1
 3.2 with sigma of 0.02
 C25-C26
 1.5 with sigma of 0.01
3. Rigid bond restraints
 O1, C26, O5, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C30(H30A,H30B), C34(H34A,
 H34B), C28(H28A,H28B), C29(H29A,H29B), C27(H27A,H27B), C26(H26A,H26B),
 C25(H25A,H25B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C8(H8), C5(H5), C18(H18), C15(H15), C24(H24), C12(H12),
 C2(H2), C22(H22), C4(H4), C17(H17), C20(H20), C16(H16), C10(H10), C9(H9),
 C11(H11), C3(H3), C21(H21), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Na1 Na 0.64669(7) -0.00964(6) 0.52557(4) 0.0472(3) Uani 1 1 d D . . . .
O4 O 0.49376(13) -0.04203(13) 0.58181(8) 0.0554(4) Uani 1 1 d . . . . .
O3 O 0.62574(14) -0.18875(12) 0.54830(9) 0.0589(4) Uani 1 1 d . . . . .
O2 O 0.77285(15) -0.12225(14) 0.49305(9) 0.0657(5) Uani 1 1 d . . . . .
O5 O 0.65152(18) 0.12044(16) 0.60844(11) 0.0814(6) Uani 1 1 d . U . . .
O1 O 0.82663(16) 0.06278(18) 0.57352(11) 0.0849(6) Uani 1 1 d . U . . .
C19 C 0.78607(16) 0.61631(17) 0.75782(10) 0.0426(5) Uani 1 1 d . . . . .
C13 C 0.59924(17) 0.49649(18) 0.71143(11) 0.0464(5) Uani 1 1 d . . . . .
C1 C 0.74849(18) 0.47675(16) 0.65269(11) 0.0462(5) Uani 1 1 d . . . . .
C7 C 0.79479(17) 0.40152(17) 0.78514(11) 0.0469(5) Uani 1 1 d . . . . .
C14 C 0.53561(18) 0.5897(2) 0.70151(11) 0.0512(5) Uani 1 1 d . . . . .
H14 H 0.5716 0.6561 0.7085 0.061 Uiso 1 1 calc R . . . .
C6 C 0.6602(2) 0.45487(17) 0.58920(11) 0.0523(5) Uani 1 1 d . . . . .
H6 H 0.5888 0.4475 0.5888 0.063 Uiso 1 1 calc R . . . .
C8 C 0.87752(19) 0.33187(18) 0.78237(12) 0.0549(6) Uani 1 1 d . . . . .
H8 H 0.9029 0.3410 0.7466 0.066 Uiso 1 1 calc R . . . .
C5 C 0.6747(2) 0.44368(19) 0.52650(12) 0.0633(7) Uani 1 1 d . . . . .
H5 H 0.6134 0.4296 0.4855 0.076 Uiso 1 1 calc R . . . .
C18 C 0.5392(2) 0.3997(2) 0.70242(13) 0.0614(6) Uani 1 1 d . . . . .
H18 H 0.5778 0.3347 0.7095 0.074 Uiso 1 1 calc R . . . .
C15 C 0.4205(2) 0.5882(3) 0.68165(12) 0.0654(7) Uani 1 1 d . . . . .
H15 H 0.3811 0.6527 0.6746 0.078 Uiso 1 1 calc R . . . .
C24 C 0.8174(2) 0.6467(2) 0.82692(12) 0.0613(6) Uani 1 1 d . . . . .
H24 H 0.8117 0.5963 0.8585 0.074 Uiso 1 1 calc R . . . .
C12 C 0.7650(2) 0.3833(2) 0.84233(13) 0.0596(6) Uani 1 1 d . . . . .
H12 H 0.7111 0.4276 0.8476 0.072 Uiso 1 1 calc R . . . .
C2 C 0.8525(2) 0.4868(2) 0.64817(13) 0.0611(6) Uani 1 1 d . . . . .
H2 H 0.9143 0.5023 0.6886 0.073 Uiso 1 1 calc R . . . .
C22 C 0.8666(2) 0.8258(2) 0.80711(16) 0.0695(7) Uani 1 1 d . . . . .
H22 H 0.8939 0.8941 0.8235 0.083 Uiso 1 1 calc R . . . .
C4 C 0.7776(3) 0.4531(2) 0.52481(14) 0.0698(7) Uani 1 1 d . . . . .
H4 H 0.7873 0.4452 0.4830 0.084 Uiso 1 1 calc R . . . .
C17 C 0.4246(2) 0.3971(3) 0.68334(14) 0.0720(8) Uani 1 1 d . . . . .
H17 H 0.3879 0.3312 0.6778 0.086 Uiso 1 1 calc R . . . .
C31 C 0.5305(2) -0.2231(2) 0.55993(14) 0.0653(7) Uani 1 1 d . . . . .
H31A H 0.5411 -0.2963 0.5780 0.078 Uiso 1 1 calc R . . . .
H31B H 0.4652 -0.2219 0.5165 0.078 Uiso 1 1 calc R . . . .
C20 C 0.7962(2) 0.6982(2) 0.71497(14) 0.0669(7) Uani 1 1 d . . . . .
H20 H 0.7755 0.6835 0.6677 0.080 Uiso 1 1 calc R . . . .
C16 C 0.3652(2) 0.4917(3) 0.67254(13) 0.0715(8) Uani 1 1 d . . . . .
H16 H 0.2882 0.4903 0.6592 0.086 Uiso 1 1 calc R . . . .
C32 C 0.5150(2) -0.1480(2) 0.61135(14) 0.0674(7) Uani 1 1 d . . . . .
H32A H 0.4528 -0.1717 0.6225 0.081 Uiso 1 1 calc R . . . .
H32B H 0.5815 -0.1474 0.6541 0.081 Uiso 1 1 calc R . . . .
C33 C 0.5096(2) 0.0405(2) 0.63421(13) 0.0670(7) Uani 1 1 d . . . . .
H33A H 0.4903 0.0112 0.6714 0.080 Uiso 1 1 calc R . . . .
H33B H 0.4598 0.1005 0.6133 0.080 Uiso 1 1 calc R . . . .
C10 C 0.8906(2) 0.2350(2) 0.88524(16) 0.0769(8) Uani 1 1 d . . . . .
H10 H 0.9213 0.1800 0.9175 0.092 Uiso 1 1 calc R . . . .
C30 C 0.6661(3) -0.2634(2) 0.51174(15) 0.0742(8) Uani 1 1 d . . . . .
H30A H 0.6175 -0.2644 0.4626 0.089 Uiso 1 1 calc R . . . .
H30B H 0.6685 -0.3355 0.5305 0.089 Uiso 1 1 calc R . . . .
C9 C 0.9236(2) 0.2497(2) 0.83041(15) 0.0709(7) Uani 1 1 d . . . . .
H9 H 0.9770 0.2043 0.8255 0.085 Uiso 1 1 calc R . . . .
C11 C 0.8119(2) 0.3026(2) 0.89150(14) 0.0716(7) Uani 1 1 d . . . . .
H11 H 0.7897 0.2946 0.9287 0.086 Uiso 1 1 calc R . . . .
B1 B 0.73343(19) 0.49685(19) 0.72728(12) 0.0429(5) Uani 1 1 d . . . . .
C3 C 0.8674(3) 0.4746(3) 0.58592(15) 0.0741(8) Uani 1 1 d . . . . .
H3 H 0.9384 0.4810 0.5855 0.089 Uiso 1 1 calc R . . . .
C21 C 0.8354(3) 0.8003(2) 0.73882(17) 0.0766(8) Uani 1 1 d . . . . .
H21 H 0.8403 0.8520 0.7077 0.092 Uiso 1 1 calc R . . . .
C23 C 0.8571(3) 0.7491(2) 0.85109(15) 0.0768(8) Uani 1 1 d . . . . .
H23 H 0.8774 0.7655 0.8981 0.092 Uiso 1 1 calc R . . . .
C34 C 0.6261(3) 0.0804(2) 0.66419(14) 0.0746(8) Uani 1 1 d . . . . .
H34A H 0.6337 0.1373 0.6978 0.090 Uiso 1 1 calc R . . . .
H34B H 0.6766 0.0222 0.6877 0.090 Uiso 1 1 calc R . . . .
C28 C 0.8783(2) -0.0701(3) 0.51255(17) 0.0777(8) Uani 1 1 d . . . . .
H28A H 0.8751 -0.0190 0.4764 0.093 Uiso 1 1 calc R . . . .
H28B H 0.9347 -0.1235 0.5160 0.093 Uiso 1 1 calc R . . . .
C29 C 0.7796(3) -0.2284(2) 0.52063(18) 0.0829(9) Uani 1 1 d . . . . .
H29A H 0.8284 -0.2288 0.5697 0.099 Uiso 1 1 calc R . . . .
H29B H 0.8101 -0.2775 0.4962 0.099 Uiso 1 1 calc R . . . .
C27 C 0.9107(2) -0.0129(3) 0.57945(18) 0.0858(9) Uani 1 1 d . . . . .
H27A H 0.9190 -0.0637 0.6166 0.103 Uiso 1 1 calc R . . . .
H27B H 0.9814 0.0237 0.5904 0.103 Uiso 1 1 calc R . . . .
C26 C 0.8456(3) 0.1207(3) 0.6384(2) 0.1085(11) Uani 1 1 d D U . . .
H26A H 0.8583 0.0700 0.6763 0.130 Uiso 1 1 calc R . . . .
H26B H 0.9106 0.1669 0.6505 0.130 Uiso 1 1 calc R . . . .
C25 C 0.7497(3) 0.1834(3) 0.6276(2) 0.1061(11) Uani 1 1 d D U . . .
H25A H 0.7405 0.2360 0.5912 0.127 Uiso 1 1 calc R . . . .
H25B H 0.7604 0.2226 0.6702 0.127 Uiso 1 1 calc R . . . .


_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
Na1 Na1 3.5512(17) 3_656 ?
Na1 O4 2.7016(18) . ?
Na1 O4 2.3578(17) 3_656 ?
Na1 O3 2.3065(17) . ?
Na1 O2 2.4417(19) . ?
Na1 O5 2.3415(19) . ?
Na1 O1 2.338(2) . ?
O4 Na1 2.3578(17) 3_656 ?
O4 C32 1.430(3) . ?
O4 C33 1.449(3) . ?
O3 C31 1.418(3) . ?
O3 C30 1.421(3) . ?
O2 C28 1.426(3) . ?
O2 C29 1.423(3) . ?
O5 C34 1.413(3) . ?
O5 C25 1.416(4) . ?
O1 C27 1.409(4) . ?
O1 C26 1.461(4) . ?
C19 C24 1.384(3) . ?
C19 C20 1.389(3) . ?
C19 B1 1.650(3) . ?
C13 C14 1.389(3) . ?
C13 C18 1.404(3) . ?
C13 B1 1.647(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.398(3) . ?
C1 B1 1.655(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.404(3) . ?
C7 B1 1.653(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.395(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.358(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.386(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.389(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.353(4) . ?
C22 C23 1.356(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.374(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.489(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(4) . ?
C16 H16 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.483(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.377(4) . ?
C10 C11 1.368(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.481(4) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.469(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.413(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?

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
O4 Na1 Na1 49.52(4) 3_656 3_656 ?
O4 Na1 Na1 41.59(4) . 3_656 ?
O4 Na1 O4 91.11(5) 3_656 . ?
O4 Na1 O2 104.50(6) 3_656 . ?
O3 Na1 Na1 85.81(5) . 3_656 ?
O3 Na1 O4 110.19(7) . 3_656 ?
O3 Na1 O4 66.60(6) . . ?
O3 Na1 O2 69.69(6) . . ?
O3 Na1 O5 118.86(7) . . ?
O3 Na1 O1 117.41(8) . . ?
O2 Na1 Na1 135.73(6) . 3_656 ?
O2 Na1 O4 136.29(6) . . ?
O5 Na1 Na1 83.80(6) . 3_656 ?
O5 Na1 O4 66.26(6) . . ?
O5 Na1 O4 107.38(8) . 3_656 ?
O5 Na1 O2 140.19(8) . . ?
O1 Na1 Na1 152.13(7) . 3_656 ?
O1 Na1 O4 125.35(8) . 3_656 ?
O1 Na1 O4 131.07(7) . . ?
O1 Na1 O2 70.56(7) . . ?
O1 Na1 O5 71.74(8) . . ?
Na1 O4 Na1 88.89(5) 3_656 . ?
C32 O4 Na1 105.70(13) . . ?
C32 O4 Na1 127.21(15) . 3_656 ?
C32 O4 C33 112.19(19) . . ?
C33 O4 Na1 107.89(14) . . ?
C33 O4 Na1 110.56(14) . 3_656 ?
C31 O3 Na1 120.31(14) . . ?
C31 O3 C30 115.15(19) . . ?
C30 O3 Na1 114.78(14) . . ?
C28 O2 Na1 109.83(16) . . ?
C29 O2 Na1 111.07(15) . . ?
C29 O2 C28 113.7(2) . . ?
C34 O5 Na1 114.45(16) . . ?
C34 O5 C25 115.8(3) . . ?
C25 O5 Na1 110.46(18) . . ?
C27 O1 Na1 113.40(18) . . ?
C27 O1 C26 113.5(2) . . ?
C26 O1 Na1 111.33(19) . . ?
C24 C19 C20 113.8(2) . . ?
C24 C19 B1 123.62(19) . . ?
C20 C19 B1 122.47(19) . . ?
C14 C13 C18 114.9(2) . . ?
C14 C13 B1 123.53(19) . . ?
C18 C13 B1 121.4(2) . . ?
C6 C1 B1 124.0(2) . . ?
C2 C1 C6 114.5(2) . . ?
C2 C1 B1 121.32(19) . . ?
C8 C7 C12 114.0(2) . . ?
C8 C7 B1 125.0(2) . . ?
C12 C7 B1 121.1(2) . . ?
C13 C14 H14 118.5 . . ?
C13 C14 C15 123.0(2) . . ?
C15 C14 H14 118.5 . . ?
C1 C6 H6 118.6 . . ?
C5 C6 C1 122.7(2) . . ?
C5 C6 H6 118.6 . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.1(2) . . ?
C9 C8 H8 118.4 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C13 C18 H18 118.7 . . ?
C17 C18 C13 122.6(3) . . ?
C17 C18 H18 118.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C19 C24 H24 118.6 . . ?
C19 C24 C23 122.8(2) . . ?
C23 C24 H24 118.6 . . ?
C7 C12 H12 118.3 . . ?
C11 C12 C7 123.4(3) . . ?
C11 C12 H12 118.3 . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.9(2) . . ?
C3 C2 H2 118.6 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(2) . . ?
C23 C22 H22 120.8 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
O3 C31 H31A 110.1 . . ?
O3 C31 H31B 110.1 . . ?
O3 C31 C32 107.8(2) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
C19 C20 H20 118.2 . . ?
C21 C20 C19 123.5(2) . . ?
C21 C20 H20 118.2 . . ?
C15 C16 C17 119.3(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
O4 C32 C31 108.8(2) . . ?
O4 C32 H32A 109.9 . . ?
O4 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O4 C33 H33A 109.2 . . ?
O4 C33 H33B 109.2 . . ?
O4 C33 C34 112.0(2) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.9(2) . . ?
O3 C30 H30A 110.2 . . ?
O3 C30 H30B 110.2 . . ?
O3 C30 C29 107.5(2) . . ?
H30A C30 H30B 108.5 . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C19 B1 C1 108.20(17) . . ?
C19 B1 C7 110.49(16) . . ?
C13 B1 C19 109.19(17) . . ?
C13 B1 C1 108.35(17) . . ?
C13 B1 C7 108.58(17) . . ?
C7 B1 C1 111.98(17) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
O5 C34 C33 107.4(2) . . ?
O5 C34 H34A 110.2 . . ?
O5 C34 H34B 110.2 . . ?
C33 C34 H34A 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
O2 C28 H28A 109.2 . . ?
O2 C28 H28B 109.2 . . ?
O2 C28 C27 112.2(2) . . ?
H28A C28 H28B 107.9 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
O2 C29 C30 108.5(2) . . ?
O2 C29 H29A 110.0 . . ?
O2 C29 H29B 110.0 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
O1 C27 C28 108.1(2) . . ?
O1 C27 H27A 110.1 . . ?
O1 C27 H27B 110.1 . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
O1 C26 H26A 110.2 . . ?
O1 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C25 C26 O1 107.6(3) . . ?
C25 C26 H26A 110.2 . . ?
C25 C26 H26B 110.2 . . ?
O5 C25 H25A 109.0 . . ?
O5 C25 H25B 109.0 . . ?
C26 C25 O5 112.8(3) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
