# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_RJ452FD_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1978513'
loop_
_audit_author_name
_audit_author_address
'Jordi Benet-Buchholz'
;Institute of Chemical Research of Catalonia ICIQ
Spain
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H23 B O2'
_chemical_formula_weight         306.19
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   25.557(9)
_cell_length_b                   5.612(2)
_cell_length_c                   25.398(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.817(8)
_cell_angle_gamma                90
_cell_volume                     3333(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4931
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      30.60

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            7160
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.742
_diffrn_reflns_theta_max         31.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7160
_reflns_number_gt                4376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;


_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0884P)²+2.6616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7160
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.1981
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.29171(7) 0.3431(3) 0.57027(6) 0.0174(4) Uani 1 1 d . . . . .
B1 B 0.25082(12) 0.5229(5) 0.55457(11) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.39185(10) 0.5024(4) 0.61796(9) 0.0168(5) Uani 1 1 d . . . . .
O2 O 0.20561(7) 0.5194(3) 0.50350(7) 0.0206(4) Uani 1 1 d . . . . .
H1O H 0.207517 0.398591 0.484824 0.031 Uiso 1 1 calc R U . . .
C2 C 0.37499(10) 0.7523(4) 0.63282(10) 0.0177(5) Uani 1 1 d . . . . .
H2A H 0.405433 0.827856 0.666521 0.021 Uiso 1 1 calc R U . . .
H2AB H 0.361069 0.862863 0.599634 0.021 Uiso 1 1 calc R U . . .
C3 C 0.32627(10) 0.6416(4) 0.64664(10) 0.0160(5) Uani 1 1 d . . . . .
C5 C 0.33869(10) 0.3962(4) 0.62446(9) 0.0157(5) Uani 1 1 d . . . . .
H5 H 0.347880 0.264738 0.653383 0.019 Uiso 1 1 calc R U . . .
C4 C 0.26525(10) 0.7111(4) 0.60430(9) 0.0183(5) Uani 1 1 d . . . . .
H4A H 0.264401 0.875074 0.589610 0.022 Uiso 1 1 calc R U . . .
H4AB H 0.237965 0.699962 0.622920 0.022 Uiso 1 1 calc R U . . .
C6 C 0.39275(11) 0.4794(4) 0.55828(10) 0.0195(5) Uani 1 1 d . . . . .
H6A H 0.393911 0.308748 0.548931 0.023 Uiso 1 1 calc R U . . .
H6AB H 0.357318 0.549079 0.529105 0.023 Uiso 1 1 calc R U . . .
C7 C 0.44468(11) 0.6068(5) 0.55599(11) 0.0244(6) Uani 1 1 d . . . . .
H7A H 0.445253 0.583064 0.517604 0.029 Uiso 1 1 calc R U . . .
H7AB H 0.441662 0.779869 0.561724 0.029 Uiso 1 1 calc R U . . .
C8 C 0.50012(12) 0.5119(5) 0.60222(11) 0.0280(6) Uani 1 1 d . . . . .
H8A H 0.532939 0.602137 0.601099 0.034 Uiso 1 1 calc R U . . .
H8AB H 0.504961 0.342319 0.594411 0.034 Uiso 1 1 calc R U . . .
C9 C 0.49943(11) 0.5354(5) 0.66207(11) 0.0239(5) Uani 1 1 d . . . . .
H9A H 0.534764 0.464671 0.691179 0.029 Uiso 1 1 calc R U . . .
H9AB H 0.498543 0.706062 0.671508 0.029 Uiso 1 1 calc R U . . .
C10 C 0.44746(11) 0.4098(5) 0.66416(10) 0.0203(5) Uani 1 1 d . . . . .
H10A H 0.450551 0.236458 0.658725 0.024 Uiso 1 1 calc R U . . .
H10B H 0.446856 0.434360 0.702509 0.024 Uiso 1 1 calc R U . . .
C11 C 0.33289(10) 0.6488(4) 0.70856(9) 0.0157(5) Uani 1 1 d . . . . .
C12 C 0.30439(11) 0.4734(4) 0.72779(10) 0.0202(5) Uani 1 1 d . . . . .
H12 H 0.283722 0.350272 0.702177 0.024 Uiso 1 1 calc R U . . .
C13 C 0.30606(11) 0.4780(5) 0.78235(10) 0.0221(5) Uani 1 1 d . . . . .
H13 H 0.286447 0.358873 0.793875 0.026 Uiso 1 1 calc R U . . .
C14 C 0.33675(11) 0.6587(4) 0.82189(10) 0.0178(5) Uani 1 1 d . . . . .
C15 C 0.34047(11) 0.6687(5) 0.87920(10) 0.0231(6) Uani 1 1 d . . . . .
H15 H 0.322496 0.548617 0.892421 0.028 Uiso 1 1 calc R U . . .
C16 C 0.36945(12) 0.8481(5) 0.91554(10) 0.0231(6) Uani 1 1 d . . . . .
H16 H 0.371167 0.852593 0.953598 0.028 Uiso 1 1 calc R U . . .
C17 C 0.39688(12) 1.0268(5) 0.89690(11) 0.0251(6) Uani 1 1 d . . . . .
H17 H 0.416870 1.151657 0.922309 0.030 Uiso 1 1 calc R U . . .
C18 C 0.39467(12) 1.0200(4) 0.84202(10) 0.0236(5) Uani 1 1 d . . . . .
H18 H 0.413476 1.140428 0.829879 0.028 Uiso 1 1 calc R U . . .
C19 C 0.36480(11) 0.8365(4) 0.80315(9) 0.0176(5) Uani 1 1 d . . . . .
C20 C 0.36214(10) 0.8263(4) 0.74608(10) 0.0171(5) Uani 1 1 d . . . . .
H20 H 0.381088 0.945266 0.733687 0.021 Uiso 1 1 calc R U . . .


_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 B1 1.390(3) . ?
O1 C5 1.446(3) . ?
B1 O2 1.344(3) . ?
B1 C4 1.572(3) . ?
C1 C10 1.523(3) . ?
C1 C6 1.531(3) . ?
C1 C5 1.552(3) . ?
C1 C2 1.558(3) . ?
C2 C3 1.553(3) . ?
C3 C11 1.513(3) . ?
C3 C4 1.545(3) . ?
C3 C5 1.568(3) . ?
C6 C7 1.529(4) . ?
C7 C8 1.525(4) . ?
C8 C9 1.533(3) . ?
C9 C10 1.523(4) . ?
C11 C20 1.373(3) . ?
C11 C12 1.423(3) . ?
C12 C13 1.369(3) . ?
C13 C14 1.420(3) . ?
C14 C19 1.418(3) . ?
C14 C15 1.421(3) . ?
C15 C16 1.364(4) . ?
C16 C17 1.410(4) . ?
C17 C18 1.372(3) . ?
C18 C19 1.418(3) . ?
C19 C20 1.424(3) . ?

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 C5 111.26(18) . . ?
O2 B1 O1 121.3(2) . . ?
O2 B1 C4 128.1(2) . . ?
O1 B1 C4 110.6(2) . . ?
C10 C1 C6 110.6(2) . . ?
C10 C1 C5 111.81(19) . . ?
C6 C1 C5 115.90(19) . . ?
C10 C1 C2 112.57(19) . . ?
C6 C1 C2 115.60(19) . . ?
C5 C1 C2 88.87(17) . . ?
C3 C2 C1 91.15(17) . . ?
C11 C3 C4 111.99(19) . . ?
C11 C3 C2 117.4(2) . . ?
C4 C3 C2 114.70(19) . . ?
C11 C3 C5 116.31(18) . . ?
C4 C3 C5 105.41(18) . . ?
C2 C3 C5 88.45(17) . . ?
O1 C5 C1 113.84(17) . . ?
O1 C5 C3 108.20(18) . . ?
C1 C5 C3 90.80(17) . . ?
C3 C4 B1 103.47(19) . . ?
C7 C6 C1 111.0(2) . . ?
C8 C7 C6 111.0(2) . . ?
C7 C8 C9 110.8(2) . . ?
C10 C9 C8 110.7(2) . . ?
C1 C10 C9 111.8(2) . . ?
C20 C11 C12 118.3(2) . . ?
C20 C11 C3 122.8(2) . . ?
C12 C11 C3 118.7(2) . . ?
C13 C12 C11 121.6(2) . . ?
C12 C13 C14 120.8(2) . . ?
C19 C14 C13 118.3(2) . . ?
C19 C14 C15 118.8(2) . . ?
C13 C14 C15 122.8(2) . . ?
C16 C15 C14 121.0(2) . . ?
C15 C16 C17 120.3(2) . . ?
C18 C17 C16 119.9(2) . . ?
C17 C18 C19 121.1(2) . . ?
C18 C19 C14 118.7(2) . . ?
C18 C19 C20 121.9(2) . . ?
C14 C19 C20 119.4(2) . . ?
C11 C20 C19 121.6(2) . . ?

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
C5 O1 B1 O2 174.7(2) . . . . ?
C5 O1 B1 C4 -6.8(3) . . . . ?
C10 C1 C2 C3 -106.7(2) . . . . ?
C6 C1 C2 C3 124.9(2) . . . . ?
C5 C1 C2 C3 6.51(17) . . . . ?
C1 C2 C3 C11 112.6(2) . . . . ?
C1 C2 C3 C4 -112.7(2) . . . . ?
C1 C2 C3 C5 -6.44(17) . . . . ?
B1 O1 C5 C1 -99.0(2) . . . . ?
B1 O1 C5 C3 0.3(2) . . . . ?
C10 C1 C5 O1 -142.17(19) . . . . ?
C6 C1 C5 O1 -14.2(3) . . . . ?
C2 C1 C5 O1 103.9(2) . . . . ?
C10 C1 C5 C3 107.5(2) . . . . ?
C6 C1 C5 C3 -124.5(2) . . . . ?
C2 C1 C5 C3 -6.44(17) . . . . ?
C11 C3 C5 O1 130.9(2) . . . . ?
C4 C3 C5 O1 6.2(2) . . . . ?
C2 C3 C5 O1 -109.01(19) . . . . ?
C11 C3 C5 C1 -113.6(2) . . . . ?
C4 C3 C5 C1 121.68(18) . . . . ?
C2 C3 C5 C1 6.46(17) . . . . ?
C11 C3 C4 B1 -136.8(2) . . . . ?
C2 C3 C4 B1 86.1(2) . . . . ?
C5 C3 C4 B1 -9.4(2) . . . . ?
O2 B1 C4 C3 -171.3(2) . . . . ?
O1 B1 C4 C3 10.3(3) . . . . ?
C10 C1 C6 C7 -55.8(3) . . . . ?
C5 C1 C6 C7 175.6(2) . . . . ?
C2 C1 C6 C7 73.6(3) . . . . ?
C1 C6 C7 C8 56.5(3) . . . . ?
C6 C7 C8 C9 -56.5(3) . . . . ?
C7 C8 C9 C10 56.0(3) . . . . ?
C6 C1 C10 C9 55.9(3) . . . . ?
C5 C1 C10 C9 -173.37(19) . . . . ?
C2 C1 C10 C9 -75.1(2) . . . . ?
C8 C9 C10 C1 -56.0(3) . . . . ?
C4 C3 C11 C20 -105.7(3) . . . . ?
C2 C3 C11 C20 30.2(3) . . . . ?
C5 C3 C11 C20 133.0(2) . . . . ?
C4 C3 C11 C12 69.9(3) . . . . ?
C2 C3 C11 C12 -154.2(2) . . . . ?
C5 C3 C11 C12 -51.4(3) . . . . ?
C20 C11 C12 C13 -0.5(4) . . . . ?
C3 C11 C12 C13 -176.3(2) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C19 1.1(4) . . . . ?
C12 C13 C14 C15 -179.0(3) . . . . ?
C19 C14 C15 C16 1.3(4) . . . . ?
C13 C14 C15 C16 -178.7(3) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C14 0.3(4) . . . . ?
C17 C18 C19 C20 -179.9(3) . . . . ?
C13 C14 C19 C18 178.9(2) . . . . ?
C15 C14 C19 C18 -1.1(4) . . . . ?
C13 C14 C19 C20 -1.0(4) . . . . ?
C15 C14 C19 C20 179.0(2) . . . . ?
C12 C11 C20 C19 0.5(4) . . . . ?
C3 C11 C20 C19 176.2(2) . . . . ?
C18 C19 C20 C11 -179.6(2) . . . . ?
C14 C19 C20 C11 0.2(4) . . . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_mo_RJ452FB_0m
_database_code_depnum_ccdc_archive 'CCDC 1978514'
loop_
_audit_author_name
_audit_author_address
'Jordi Benet-Buchholz'
;Institute of Chemical Research of Catalonia ICIQ
Spain
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 B O3'
_chemical_formula_weight         406.35

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   17.9052(16)
_cell_length_b                   6.4987(6)
_cell_length_c                   19.8249(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.138(3)
_cell_angle_gamma                90
_cell_volume                     2270.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5005
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.81

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.997
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5324
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            29583
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.155
_diffrn_reflns_theta_max         26.119
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4488
_reflns_number_gt                2738
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker APEX2 v2014.9-0'
_computing_structure_solution    
;
  SHELXT V2018/2 (Sheldrick 2018); G.M. Sheldrick (2015)
 "SHELXT - Integrated space-group and crystal-structure
 determination", Acta Cryst., A71, 3-8. 
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+1.6391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4488
_refine_ls_number_parameters     550
_refine_ls_number_restraints     1424
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1886
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5773(3) 0.3631(9) 0.1769(3) 0.0401(12) Uani 0.5 1 d . U P A 1
O1A O 0.6518(6) 0.5974(16) 0.1077(5) 0.054(2) Uani 0.2665 1 d . U P A 1
H1A H 0.671812 0.490310 0.095208 0.080 Uiso 0.2665 1 calc R U P A 1
O1A' O 0.6502(6) 0.1150(15) 0.2595(6) 0.051(3) Uani 0.2065 1 d . U P A 1
H1A' H 0.666398 0.102291 0.301747 0.077 Uiso 0.2065 1 calc R U P A 1
C2 C 0.6258(5) 0.3224(14) 0.2450(4) 0.0405(15) Uani 0.5 1 d . U P A 1
H2A H 0.643295 0.181522 0.252249 0.049 Uiso 0.2665 1 d R U P A 3
H2B H 0.601765 0.369052 0.282479 0.049 Uiso 0.2665 1 d R U P A 3
H2 H 0.600514 0.378017 0.282322 0.049 Uiso 0.2065 1 d R U P A 1
C3 C 0.6972(8) 0.501(3) 0.2265(9) 0.0359(19) Uani 0.5 1 d . U P A 1
C4 C 0.6236(4) 0.5564(11) 0.1712(3) 0.0431(14) Uani 0.5 1 d . U P A 1
H4A H 0.598105 0.678648 0.183789 0.052 Uiso 0.2065 1 d R U P A 3
H4B H 0.635332 0.572867 0.125609 0.052 Uiso 0.2065 1 d R U P A 3
H4 H 0.597172 0.680045 0.185770 0.052 Uiso 0.2665 1 d R U P A 1
C5 C 0.4925(3) 0.3973(11) 0.1783(3) 0.0599(13) Uani 0.5 1 d . U P A 1
H5A H 0.471211 0.272035 0.196139 0.072 Uiso 0.5 1 calc R U P A 1
H5AB H 0.486857 0.512418 0.209736 0.072 Uiso 0.5 1 calc R U P A 1
C6 C 0.4485(4) 0.4458(12) 0.1075(4) 0.0674(15) Uani 0.5 1 d . U P A 1
H6A H 0.476413 0.531191 0.078843 0.081 Uiso 0.5 1 calc R U P A 1
H6AB H 0.396547 0.498598 0.107011 0.081 Uiso 0.5 1 calc R U P A 1
C7 C 0.4534(3) 0.1948(11) 0.0942(4) 0.0632(14) Uani 0.5 1 d . U P A 1
H7A H 0.424249 0.122647 0.125175 0.076 Uiso 0.5 1 calc R U P A 1
H7AB H 0.428735 0.164512 0.046564 0.076 Uiso 0.5 1 calc R U P A 1
C8 C 0.5346(3) 0.1082(9) 0.1059(3) 0.0571(13) Uani 0.5 1 d . U P A 1
H8A H 0.538677 0.005374 0.069852 0.068 Uiso 0.5 1 calc R U P A 1
H8AB H 0.544866 0.037003 0.150701 0.068 Uiso 0.5 1 calc R U P A 1
C9 C 0.5947(4) 0.2771(10) 0.1046(3) 0.0437(14) Uani 0.5 1 d . U P A 1
H9A H 0.581796 0.375416 0.066138 0.052 Uiso 0.5 1 calc R U P A 1
H9AB H 0.646878 0.223264 0.107143 0.052 Uiso 0.5 1 calc R U P A 1
C1' C 0.5865(3) 0.4469(10) 0.1561(3) 0.0362(11) Uani 0.5 1 d . U P A 2
O1B O 0.6782(4) 0.6626(10) 0.1026(3) 0.0493(16) Uani 0.3835 1 d . U P A 2
H1B H 0.695580 0.556962 0.086499 0.074 Uiso 0.3835 1 calc R U P A 2
O1B' O 0.6240(8) 0.194(3) 0.2555(9) 0.047(3) Uani 0.1435 1 d . U P A 2
H1B' H 0.627916 0.198204 0.298280 0.070 Uiso 0.1435 1 calc R U P A 2
C2' C 0.6224(5) 0.3874(10) 0.2303(4) 0.0383(14) Uani 0.5 1 d . U P A 2
H2X H 0.604207 0.308511 0.263062 0.046 Uiso 0.3835 1 d R U P A 5
H2Y H 0.594165 0.468609 0.260538 0.046 Uiso 0.3835 1 d R U P A 5
H2' H 0.594165 0.468609 0.260538 0.046 Uiso 0.1435 1 d R U P A 2
C3' C 0.6856(7) 0.483(3) 0.2313(9) 0.0349(19) Uani 0.5 1 d . U P A 2
C4' C 0.6492(3) 0.6102(10) 0.1609(3) 0.0375(13) Uani 0.5 1 d . U P A 2
H4'A H 0.632920 0.749332 0.168605 0.045 Uiso 0.1435 1 d R U P A 5
H4'B H 0.679131 0.604242 0.124666 0.045 Uiso 0.1435 1 d R U P A 5
H4' H 0.627121 0.739455 0.176515 0.045 Uiso 0.3835 1 d R U P A 2
C5' C 0.5056(3) 0.5325(9) 0.1449(3) 0.0466(11) Uani 0.5 1 d . U P A 2
H5'A H 0.495699 0.608942 0.101051 0.056 Uiso 0.5 1 calc R U P A 2
H5'B H 0.500861 0.630409 0.182180 0.056 Uiso 0.5 1 calc R U P A 2
C6' C 0.4462(3) 0.3619(11) 0.1434(4) 0.0595(14) Uani 0.5 1 d . U P A 2
H6'A H 0.394737 0.415492 0.144977 0.071 Uiso 0.5 1 calc R U P A 2
H6'B H 0.460741 0.256591 0.179373 0.071 Uiso 0.5 1 calc R U P A 2
C7' C 0.4571(3) 0.2731(12) 0.0579(3) 0.0666(15) Uani 0.5 1 d . U P A 2
H7'A H 0.430326 0.140313 0.047886 0.080 Uiso 0.5 1 calc R U P A 2
H7'B H 0.433754 0.374367 0.023169 0.080 Uiso 0.5 1 calc R U P A 2
C8' C 0.5405(3) 0.2464(11) 0.0535(3) 0.0676(14) Uani 0.5 1 d . U P A 2
H8'A H 0.546294 0.131393 0.022082 0.081 Uiso 0.5 1 calc R U P A 2
H8'B H 0.559685 0.373264 0.034829 0.081 Uiso 0.5 1 calc R U P A 2
C9' C 0.5859(4) 0.2022(11) 0.1236(4) 0.0531(16) Uani 0.5 1 d . U P A 2
H9'A H 0.637595 0.152116 0.121286 0.064 Uiso 0.5 1 calc R U P A 2
H9'B H 0.559940 0.103355 0.149627 0.064 Uiso 0.5 1 calc R U P A 2
C10 C 0.7629(2) 0.3752(6) 0.2133(2) 0.0328(9) Uani 0.756(3) 1 d D U P A 1
C11 C 0.81463(17) 0.4683(5) 0.18047(15) 0.0362(8) Uani 0.756(3) 1 d D U P A 1
H11 H 0.804703 0.603856 0.163238 0.043 Uiso 0.756(3) 1 calc R U P A 1
C12 C 0.8830(3) 0.3692(7) 0.1711(3) 0.0360(10) Uani 0.756(3) 1 d D U P A 1
C13 C 0.9360(3) 0.4650(7) 0.13718(18) 0.0488(9) Uani 0.756(3) 1 d D U P A 1
H13 H 0.926661 0.598727 0.118226 0.059 Uiso 0.756(3) 1 calc R U P A 1
C14 C 1.0027(3) 0.3603(8) 0.1317(2) 0.0541(10) Uani 0.756(3) 1 d D U P A 1
H14 H 1.038405 0.423569 0.108052 0.065 Uiso 0.756(3) 1 calc R U P A 1
C15 C 1.0186(3) 0.1641(7) 0.1603(3) 0.0420(11) Uani 0.756(3) 1 d D U P A 1
H15 H 1.065317 0.099272 0.156858 0.050 Uiso 0.756(3) 1 calc R U P A 1
C16 C 0.9682(3) 0.0652(11) 0.1928(4) 0.0435(11) Uani 0.756(3) 1 d D U P A 1
H16 H 0.978161 -0.069094 0.211112 0.052 Uiso 0.756(3) 1 calc R U P A 1
C17 C 0.8987(2) 0.1723(6) 0.19846(18) 0.0340(8) Uani 0.756(3) 1 d D U P A 1
C18 C 0.84536(17) 0.0764(5) 0.23226(16) 0.0371(8) Uani 0.756(3) 1 d D U P A 1
H18 H 0.855152 -0.057972 0.250565 0.044 Uiso 0.756(3) 1 calc R U P A 1
C19 C 0.77973(18) 0.1741(5) 0.23907(18) 0.0375(8) Uani 0.756(3) 1 d D U P A 1
H19 H 0.744319 0.105375 0.261693 0.045 Uiso 0.756(3) 1 calc R U P A 1
C10' C 0.7559(8) 0.4439(19) 0.2056(8) 0.035(2) Uani 0.244(3) 1 d D U P A 2
C11' C 0.7951(6) 0.2643(19) 0.2152(5) 0.0342(17) Uani 0.244(3) 1 d D U P A 2
H11' H 0.773912 0.152261 0.236105 0.041 Uiso 0.244(3) 1 calc R U P A 2
C12' C 0.8681(6) 0.2381(18) 0.1945(6) 0.0362(17) Uani 0.244(3) 1 d D U P A 2
C13' C 0.9102(6) 0.0594(19) 0.2063(6) 0.0410(19) Uani 0.244(3) 1 d D U P A 2
H13' H 0.892524 -0.059712 0.226339 0.049 Uiso 0.244(3) 1 calc R U P A 2
C14' C 0.9811(11) 0.069(3) 0.1860(14) 0.044(2) Uani 0.244(3) 1 d D U P A 2
H14' H 1.011889 -0.050198 0.195404 0.053 Uiso 0.244(3) 1 calc R U P A 2
C15' C 1.0127(10) 0.229(2) 0.1543(11) 0.044(2) Uani 0.244(3) 1 d D U P A 2
H15' H 1.061872 0.217769 0.142830 0.053 Uiso 0.244(3) 1 calc R U P A 2
C16' C 0.9706(8) 0.400(2) 0.1404(8) 0.045(2) Uiso 0.244(3) 1 d D U P A 2
H16' H 0.987799 0.513747 0.117357 0.054 Uiso 0.244(3) 1 calc R U P A 2
C17' C 0.8970(9) 0.401(2) 0.1626(11) 0.037(2) Uani 0.244(3) 1 d D U P A 2
C18' C 0.8562(5) 0.5849(15) 0.1511(5) 0.0408(18) Uani 0.244(3) 1 d D U P A 2
H18' H 0.876605 0.696389 0.129187 0.049 Uiso 0.244(3) 1 calc R U P A 2
C19' C 0.7883(5) 0.6055(16) 0.1708(5) 0.0367(18) Uani 0.244(3) 1 d D U P A 2
H19' H 0.761060 0.730715 0.161410 0.044 Uiso 0.244(3) 1 calc R U P A 2
C20 C 0.71671(16) 0.6401(4) 0.28904(12) 0.0475(7) Uani 1 1 d . . . . .
H20A H 0.669817 0.712464 0.295482 0.057 Uiso 1 1 calc R U . A 1
H20B H 0.752828 0.745946 0.278705 0.057 Uiso 1 1 calc R U . A 1
O2 O 0.8147(4) 0.6081(13) 0.4006(4) 0.0482(15) Uani 0.663(6) 1 d . U P B 1
O3 O 0.7221(4) 0.3737(9) 0.3834(4) 0.0518(15) Uani 0.663(6) 1 d . U P B 1
C21 C 0.8123(3) 0.5022(8) 0.4683(2) 0.0425(11) Uani 0.663(6) 1 d . U P B 1
C22 C 0.7827(3) 0.2888(8) 0.4403(2) 0.0476(11) Uani 0.663(6) 1 d . U P B 1
C23 C 0.8949(4) 0.5060(11) 0.5016(4) 0.0546(16) Uani 0.663(6) 1 d . U P B 1
H23A H 0.902442 0.418124 0.542446 0.082 Uiso 0.663(6) 1 calc R U P B 1
H23B H 0.909887 0.647373 0.514904 0.082 Uiso 0.663(6) 1 calc R U P B 1
H23C H 0.926046 0.454952 0.469191 0.082 Uiso 0.663(6) 1 calc R U P B 1
C24 C 0.7640(4) 0.6020(11) 0.5148(2) 0.0791(18) Uani 0.663(6) 1 d . U P B 1
H24A H 0.765357 0.517583 0.555907 0.119 Uiso 0.663(6) 1 calc R U P B 1
H24B H 0.711571 0.613579 0.490442 0.119 Uiso 0.663(6) 1 calc R U P B 1
H24C H 0.783913 0.739451 0.527962 0.119 Uiso 0.663(6) 1 calc R U P B 1
C25 C 0.8432(3) 0.1565(7) 0.4194(3) 0.0703(16) Uani 0.663(6) 1 d . U P B 1
H25A H 0.879332 0.115350 0.460184 0.105 Uiso 0.663(6) 1 calc R U P B 1
H25B H 0.869816 0.233982 0.388440 0.105 Uiso 0.663(6) 1 calc R U P B 1
H25C H 0.819990 0.033511 0.395859 0.105 Uiso 0.663(6) 1 calc R U P B 1
C26 C 0.7351(4) 0.1856(13) 0.4874(4) 0.082(2) Uani 0.663(6) 1 d . U P B 1
H26A H 0.766198 0.165424 0.532762 0.122 Uiso 0.663(6) 1 calc R U P B 1
H26B H 0.717053 0.052022 0.468158 0.122 Uiso 0.663(6) 1 calc R U P B 1
H26C H 0.691582 0.273187 0.491446 0.122 Uiso 0.663(6) 1 calc R U P B 1
O2' O 0.7972(7) 0.630(2) 0.4083(8) 0.036(2) Uani 0.337(6) 1 d . U P B 2
O3' O 0.7361(7) 0.3230(19) 0.3762(7) 0.043(2) Uani 0.337(6) 1 d . U P B 2
C21' C 0.8375(6) 0.4462(16) 0.4546(5) 0.0449(18) Uani 0.337(6) 1 d . U P B 2
C22' C 0.7610(6) 0.3596(17) 0.4582(5) 0.0488(18) Uani 0.337(6) 1 d . U P B 2
C23' C 0.8937(5) 0.2921(16) 0.4329(5) 0.065(3) Uani 0.337(6) 1 d . U P B 2
H23D H 0.906090 0.186475 0.468342 0.098 Uiso 0.337(6) 1 calc R U P B 2
H23E H 0.940098 0.364372 0.426830 0.098 Uiso 0.337(6) 1 calc R U P B 2
H23F H 0.870749 0.227052 0.389566 0.098 Uiso 0.337(6) 1 calc R U P B 2
C24' C 0.8780(9) 0.568(2) 0.5145(8) 0.062(3) Uani 0.337(6) 1 d . U P B 2
H24D H 0.890922 0.477425 0.554342 0.093 Uiso 0.337(6) 1 calc R U P B 2
H24E H 0.844891 0.678981 0.525206 0.093 Uiso 0.337(6) 1 calc R U P B 2
H24F H 0.924507 0.627151 0.502974 0.093 Uiso 0.337(6) 1 calc R U P B 2
C25' C 0.7619(6) 0.1178(18) 0.4752(7) 0.049(2) Uani 0.337(6) 1 d . U P B 2
H25D H 0.794461 0.092743 0.519588 0.073 Uiso 0.337(6) 1 calc R U P B 2
H25E H 0.781511 0.041628 0.439408 0.073 Uiso 0.337(6) 1 calc R U P B 2
H25F H 0.710162 0.071554 0.477016 0.073 Uiso 0.337(6) 1 calc R U P B 2
C26' C 0.7191(7) 0.486(2) 0.5057(5) 0.071(3) Uani 0.337(6) 1 d . U P B 2
H26D H 0.746585 0.476408 0.552912 0.107 Uiso 0.337(6) 1 calc R U P B 2
H26E H 0.667632 0.431878 0.503268 0.107 Uiso 0.337(6) 1 calc R U P B 2
H26F H 0.716473 0.630358 0.491092 0.107 Uiso 0.337(6) 1 calc R U P B 2
B1 B 0.75160(16) 0.5359(4) 0.35847(14) 0.0369(6) 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
C1 C2 1.494(9) . ?
C1 C4 1.520(9) . ?
C1 C5 1.539(8) . ?
C1 C9 1.621(9) . ?
O1A C4 1.462(12) . ?
O1A' C2 1.430(12) . ?
C2 C3 1.811(16) . ?
C3 C10 1.492(17) . ?
C3 C20 1.525(18) . ?
C3 C4 1.601(17) . ?
C5 C6 1.518(9) . ?
C6 C7 1.657(10) . ?
C7 C8 1.538(9) . ?
C8 C9 1.541(8) . ?
C1' C5' 1.531(7) . ?
C1' C4' 1.535(8) . ?
C1' C2' 1.547(9) . ?
C1' C9' 1.715(10) . ?
O1B C4' 1.390(9) . ?
O1B' C2' 1.352(18) . ?
C2' C3' 1.287(15) . ?
C3' C10' 1.46(2) . ?
C3' C20 1.563(17) . ?
C3' C4' 1.655(18) . ?
C5' C6' 1.534(9) . ?
C6' C7' 1.833(10) . ?
C7' C8' 1.521(9) . ?
C8' C9' 1.509(9) . ?
C10 C11 1.364(5) . ?
C10 C19 1.416(5) . ?
C11 C12 1.424(6) . ?
C12 C17 1.399(6) . ?
C12 C13 1.402(5) . ?
C13 C14 1.395(6) . ?
C14 C15 1.404(6) . ?
C15 C16 1.359(6) . ?
C16 C17 1.447(7) . ?
C17 C18 1.405(5) . ?
C18 C19 1.363(4) . ?
C10' C11' 1.358(13) . ?
C10' C19' 1.433(14) . ?
C11' C12' 1.447(13) . ?
C12' C17' 1.378(13) . ?
C12' C13' 1.382(13) . ?
C13' C14' 1.399(15) . ?
C14' C15' 1.384(9) . ?
C15' C16' 1.344(15) . ?
C16' C17' 1.461(15) . ?
C17' C18' 1.400(14) . ?
C18' C19' 1.349(12) . ?
C20 B1 1.562(4) . ?
O2 B1 1.364(8) . ?
O2 C21 1.516(10) . ?
O3 B1 1.314(7) . ?
O3 C22 1.524(8) . ?
C21 C23 1.511(9) . ?
C21 C24 1.516(7) . ?
C21 C22 1.552(7) . ?
C22 C25 1.497(8) . ?
C22 C26 1.525(9) . ?
O2' B1 1.316(15) . ?
O2' C21' 1.598(19) . ?
O3' B1 1.466(14) . ?
O3' C22' 1.626(18) . ?
C21' C22' 1.495(15) . ?
C21' C24' 1.503(18) . ?
C21' C23' 1.533(14) . ?
C22' C26' 1.541(15) . ?
C22' C25' 1.607(16) . ?

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
C2 C1 C4 88.6(5) . . ?
C2 C1 C5 115.3(5) . . ?
C4 C1 C5 115.7(5) . . ?
C2 C1 C9 124.5(6) . . ?
C4 C1 C9 91.5(5) . . ?
C5 C1 C9 114.2(5) . . ?
O1A' C2 C1 117.2(8) . . ?
O1A' C2 C3 116.3(9) . . ?
C1 C2 C3 91.3(7) . . ?
C10 C3 C20 113.1(9) . . ?
C10 C3 C4 125.7(13) . . ?
C20 C3 C4 117.8(12) . . ?
C10 C3 C2 107.0(10) . . ?
C20 C3 C2 106.5(10) . . ?
C4 C3 C2 75.9(6) . . ?
O1A C4 C1 119.4(7) . . ?
O1A C4 C3 105.3(8) . . ?
C1 C4 C3 99.0(7) . . ?
C6 C5 C1 111.5(5) . . ?
C5 C6 C7 84.8(5) . . ?
C8 C7 C6 114.3(5) . . ?
C7 C8 C9 112.4(5) . . ?
C8 C9 C1 89.2(5) . . ?
C5' C1' C4' 114.8(5) . . ?
C5' C1' C2' 116.9(5) . . ?
C4' C1' C2' 86.4(5) . . ?
C5' C1' C9' 109.8(5) . . ?
C4' C1' C9' 128.4(5) . . ?
C2' C1' C9' 95.8(5) . . ?
C3' C2' O1B' 118.8(11) . . ?
C3' C2' C1' 96.4(9) . . ?
O1B' C2' C1' 124.1(9) . . ?
C2' C3' C10' 136.1(15) . . ?
C2' C3' C20 121.7(13) . . ?
C10' C3' C20 98.7(10) . . ?
C2' C3' C4' 90.8(9) . . ?
C10' C3' C4' 91.6(10) . . ?
C20 C3' C4' 109.1(10) . . ?
O1B C4' C1' 119.6(6) . . ?
O1B C4' C3' 132.4(7) . . ?
C1' C4' C3' 83.2(6) . . ?
C1' C5' C6' 112.1(5) . . ?
C5' C6' C7' 93.4(5) . . ?
C8' C7' C6' 110.8(4) . . ?
C9' C8' C7' 110.1(6) . . ?
C8' C9' C1' 97.9(5) . . ?
C11 C10 C19 117.5(4) . . ?
C11 C10 C3 117.6(6) . . ?
C19 C10 C3 124.5(6) . . ?
C10 C11 C12 122.2(3) . . ?
C17 C12 C13 119.1(4) . . ?
C17 C12 C11 118.8(4) . . ?
C13 C12 C11 122.1(4) . . ?
C14 C13 C12 118.8(4) . . ?
C13 C14 C15 121.8(4) . . ?
C16 C15 C14 121.1(5) . . ?
C15 C16 C17 117.5(6) . . ?
C12 C17 C18 118.9(4) . . ?
C12 C17 C16 121.8(4) . . ?
C18 C17 C16 119.3(4) . . ?
C19 C18 C17 120.7(3) . . ?
C18 C19 C10 121.8(3) . . ?
C11' C10' C19' 117.0(12) . . ?
C11' C10' C3' 123.7(12) . . ?
C19' C10' C3' 119.2(11) . . ?
C10' C11' C12' 122.1(12) . . ?
C17' C12' C13' 118.9(11) . . ?
C17' C12' C11' 118.1(11) . . ?
C13' C12' C11' 123.0(11) . . ?
C12' C13' C14' 114.2(12) . . ?
C15' C14' C13' 128.9(17) . . ?
C16' C15' C14' 117.0(15) . . ?
C15' C16' C17' 116.4(12) . . ?
C12' C17' C18' 120.2(12) . . ?
C12' C17' C16' 124.5(12) . . ?
C18' C17' C16' 115.3(12) . . ?
C19' C18' C17' 120.6(10) . . ?
C18' C19' C10' 121.9(10) . . ?
C3 C20 B1 117.2(6) . . ?
B1 C20 C3' 113.4(6) . . ?
B1 O2 C21 103.6(5) . . ?
B1 O3 C22 106.7(5) . . ?
C23 C21 C24 110.2(4) . . ?
C23 C21 O2 101.6(5) . . ?
C24 C21 O2 116.9(5) . . ?
C23 C21 C22 114.7(5) . . ?
C24 C21 C22 113.9(5) . . ?
O2 C21 C22 98.6(5) . . ?
C25 C22 O3 117.3(5) . . ?
C25 C22 C26 115.2(5) . . ?
O3 C22 C26 102.2(5) . . ?
C25 C22 C21 113.2(5) . . ?
O3 C22 C21 95.5(4) . . ?
C26 C22 C21 111.5(6) . . ?
B1 O2' C21' 104.0(11) . . ?
B1 O3' C22' 94.1(8) . . ?
C22' C21' C24' 118.6(12) . . ?
C22' C21' C23' 114.8(10) . . ?
C24' C21' C23' 108.5(9) . . ?
C22' C21' O2' 89.0(9) . . ?
C24' C21' O2' 99.6(10) . . ?
C23' C21' O2' 125.4(9) . . ?
C21' C22' C26' 112.2(11) . . ?
C21' C22' C25' 113.8(10) . . ?
C26' C22' C25' 112.4(9) . . ?
C21' C22' O3' 95.7(9) . . ?
C26' C22' O3' 127.7(9) . . ?
C25' C22' O3' 93.3(9) . . ?
O3 B1 O2 113.0(5) . . ?
O2' B1 O3' 112.1(9) . . ?
O3 B1 C20 123.7(4) . . ?
O2' B1 C20 124.0(8) . . ?
O2 B1 C20 123.3(4) . . ?
O3' B1 C20 123.9(6) . . ?

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
C4 C1 C2 O1A' -137.3(8) . . . . ?
C5 C1 C2 O1A' 104.7(9) . . . . ?
C9 C1 C2 O1A' -46.4(11) . . . . ?
C4 C1 C2 C3 -16.7(8) . . . . ?
C5 C1 C2 C3 -134.7(8) . . . . ?
C9 C1 C2 C3 74.2(9) . . . . ?
O1A' C2 C3 C10 14.2(14) . . . . ?
C1 C2 C3 C10 -107.2(9) . . . . ?
O1A' C2 C3 C20 -107.0(11) . . . . ?
C1 C2 C3 C20 131.6(9) . . . . ?
O1A' C2 C3 C4 137.7(9) . . . . ?
C1 C2 C3 C4 16.3(7) . . . . ?
C2 C1 C4 O1A 132.5(7) . . . . ?
C5 C1 C4 O1A -109.9(7) . . . . ?
C9 C1 C4 O1A 8.0(8) . . . . ?
C2 C1 C4 C3 19.2(9) . . . . ?
C5 C1 C4 C3 136.8(8) . . . . ?
C9 C1 C4 C3 -105.3(8) . . . . ?
C10 C3 C4 O1A -39.1(14) . . . . ?
C20 C3 C4 O1A 118.3(10) . . . . ?
C2 C3 C4 O1A -140.1(8) . . . . ?
C10 C3 C4 C1 84.8(11) . . . . ?
C20 C3 C4 C1 -117.8(9) . . . . ?
C2 C3 C4 C1 -16.2(7) . . . . ?
C2 C1 C5 C6 177.7(6) . . . . ?
C4 C1 C5 C6 76.3(7) . . . . ?
C9 C1 C5 C6 -28.1(8) . . . . ?
C1 C5 C6 C7 78.1(6) . . . . ?
C5 C6 C7 C8 -56.5(6) . . . . ?
C6 C7 C8 C9 -18.5(8) . . . . ?
C7 C8 C9 C1 70.2(6) . . . . ?
C2 C1 C9 C8 101.4(7) . . . . ?
C4 C1 C9 C8 -169.2(5) . . . . ?
C5 C1 C9 C8 -50.0(6) . . . . ?
C5' C1' C2' C3' -131.2(10) . . . . ?
C4' C1' C2' C3' -15.1(10) . . . . ?
C9' C1' C2' C3' 113.1(9) . . . . ?
C5' C1' C2' O1B' 97.4(11) . . . . ?
C4' C1' C2' O1B' -146.5(11) . . . . ?
C9' C1' C2' O1B' -18.2(12) . . . . ?
O1B' C2' C3' C10' 56(2) . . . . ?
C1' C2' C3' C10' -79.1(19) . . . . ?
O1B' C2' C3' C20 -98.1(16) . . . . ?
C1' C2' C3' C20 127.0(12) . . . . ?
O1B' C2' C3' C4' 148.8(11) . . . . ?
C1' C2' C3' C4' 14.0(9) . . . . ?
C5' C1' C4' O1B -94.7(7) . . . . ?
C2' C1' C4' O1B 147.2(6) . . . . ?
C9' C1' C4' O1B 52.7(9) . . . . ?
C5' C1' C4' C3' 129.8(8) . . . . ?
C2' C1' C4' C3' 11.7(7) . . . . ?
C9' C1' C4' C3' -82.8(9) . . . . ?
C2' C3' C4' O1B -138.4(9) . . . . ?
C10' C3' C4' O1B -2.2(15) . . . . ?
C20 C3' C4' O1B 97.5(12) . . . . ?
C2' C3' C4' C1' -14.1(9) . . . . ?
C10' C3' C4' C1' 122.1(10) . . . . ?
C20 C3' C4' C1' -138.1(8) . . . . ?
C4' C1' C5' C6' -177.8(5) . . . . ?
C2' C1' C5' C6' -78.8(7) . . . . ?
C9' C1' C5' C6' 28.9(7) . . . . ?
C1' C5' C6' C7' -74.0(5) . . . . ?
C5' C6' C7' C8' 48.2(7) . . . . ?
C6' C7' C8' C9' 26.5(8) . . . . ?
C7' C8' C9' C1' -75.5(7) . . . . ?
C5' C1' C9' C8' 50.5(6) . . . . ?
C4' C1' C9' C8' -98.1(7) . . . . ?
C2' C1' C9' C8' 171.9(5) . . . . ?
C20 C3 C10 C11 -80.5(11) . . . . ?
C4 C3 C10 C11 77.9(12) . . . . ?
C2 C3 C10 C11 162.5(6) . . . . ?
C20 C3 C10 C19 92.2(9) . . . . ?
C4 C3 C10 C19 -109.4(11) . . . . ?
C2 C3 C10 C19 -24.8(13) . . . . ?
C19 C10 C11 C12 0.7(6) . . . . ?
C3 C10 C11 C12 173.9(8) . . . . ?
C10 C11 C12 C17 -2.0(7) . . . . ?
C10 C11 C12 C13 179.8(4) . . . . ?
C17 C12 C13 C14 0.0(6) . . . . ?
C11 C12 C13 C14 178.2(4) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C13 C14 C15 C16 2.0(8) . . . . ?
C14 C15 C16 C17 -1.7(10) . . . . ?
C13 C12 C17 C18 -179.8(4) . . . . ?
C11 C12 C17 C18 2.0(6) . . . . ?
C13 C12 C17 C16 0.2(8) . . . . ?
C11 C12 C17 C16 -178.0(5) . . . . ?
C15 C16 C17 C12 0.6(9) . . . . ?
C15 C16 C17 C18 -179.4(5) . . . . ?
C12 C17 C18 C19 -0.7(5) . . . . ?
C16 C17 C18 C19 179.3(5) . . . . ?
C17 C18 C19 C10 -0.7(5) . . . . ?
C11 C10 C19 C18 0.7(6) . . . . ?
C3 C10 C19 C18 -172.0(8) . . . . ?
C2' C3' C10' C11' -49(3) . . . . ?
C20 C3' C10' C11' 109.0(16) . . . . ?
C4' C3' C10' C11' -141.5(15) . . . . ?
C2' C3' C10' C19' 134.3(18) . . . . ?
C20 C3' C10' C19' -68.0(15) . . . . ?
C4' C3' C10' C19' 41.6(15) . . . . ?
C19' C10' C11' C12' 3(2) . . . . ?
C3' C10' C11' C12' -174.1(13) . . . . ?
C10' C11' C12' C17' -2(2) . . . . ?
C10' C11' C12' C13' 177.4(13) . . . . ?
C17' C12' C13' C14' 3(2) . . . . ?
C11' C12' C13' C14' -176.4(16) . . . . ?
C12' C13' C14' C15' -2(4) . . . . ?
C13' C14' C15' C16' 0(4) . . . . ?
C14' C15' C16' C17' 2(3) . . . . ?
C13' C12' C17' C18' -178.9(14) . . . . ?
C11' C12' C17' C18' 0(2) . . . . ?
C13' C12' C17' C16' -1(3) . . . . ?
C11' C12' C17' C16' 178.3(15) . . . . ?
C15' C16' C17' C12' -2(3) . . . . ?
C15' C16' C17' C18' 176.4(16) . . . . ?
C12' C17' C18' C19' 0(2) . . . . ?
C16' C17' C18' C19' -178.5(13) . . . . ?
C17' C18' C19' C10' 1.6(19) . . . . ?
C11' C10' C19' C18' -3(2) . . . . ?
C3' C10' C19' C18' 174.3(12) . . . . ?
C10 C3 C20 B1 -55.1(10) . . . . ?
C4 C3 C20 B1 144.6(7) . . . . ?
C2 C3 C20 B1 62.1(9) . . . . ?
C2' C3' C20 B1 75.9(14) . . . . ?
C10' C3' C20 B1 -86.0(9) . . . . ?
C4' C3' C20 B1 179.2(6) . . . . ?
B1 O2 C21 C23 155.7(4) . . . . ?
B1 O2 C21 C24 -84.2(6) . . . . ?
B1 O2 C21 C22 38.2(6) . . . . ?
B1 O3 C22 C25 -81.0(6) . . . . ?
B1 O3 C22 C26 152.1(5) . . . . ?
B1 O3 C22 C21 38.7(6) . . . . ?
C23 C21 C22 C25 -28.4(6) . . . . ?
C24 C21 C22 C25 -156.7(4) . . . . ?
O2 C21 C22 C25 78.7(5) . . . . ?
C23 C21 C22 O3 -151.3(5) . . . . ?
C24 C21 C22 O3 80.4(5) . . . . ?
O2 C21 C22 O3 -44.2(6) . . . . ?
C23 C21 C22 C26 103.4(7) . . . . ?
C24 C21 C22 C26 -24.9(7) . . . . ?
O2 C21 C22 C26 -149.5(5) . . . . ?
B1 O2' C21' C22' -52.8(10) . . . . ?
B1 O2' C21' C24' -171.6(9) . . . . ?
B1 O2' C21' C23' 67.4(13) . . . . ?
C24' C21' C22' C26' 26.7(14) . . . . ?
C23' C21' C22' C26' 157.3(8) . . . . ?
O2' C21' C22' C26' -73.6(10) . . . . ?
C24' C21' C22' C25' -102.3(14) . . . . ?
C23' C21' C22' C25' 28.3(13) . . . . ?
O2' C21' C22' C25' 157.4(10) . . . . ?
C24' C21' C22' O3' 161.6(10) . . . . ?
C23' C21' C22' O3' -67.9(10) . . . . ?
O2' C21' C22' O3' 61.2(10) . . . . ?
B1 O3' C22' C21' -53.7(9) . . . . ?
B1 O3' C22' C26' 70.1(13) . . . . ?
B1 O3' C22' C25' -168.0(7) . . . . ?
C22 O3 B1 O2 -16.5(6) . . . . ?
C22 O3 B1 C20 165.4(4) . . . . ?
C21' O2' B1 O3' 19.4(11) . . . . ?
C21' O2' B1 C20 -161.8(6) . . . . ?
C21 O2 B1 O3 -14.7(6) . . . . ?
C21 O2 B1 C20 163.4(4) . . . . ?
C22' O3' B1 O2' 19.6(9) . . . . ?
C22' O3' B1 C20 -159.2(5) . . . . ?
C3 C20 B1 O3 -50.2(7) . . . . ?
C3' C20 B1 O2' 162.5(8) . . . . ?
C3 C20 B1 O2 131.9(7) . . . . ?
C3' C20 B1 O3' -18.7(9) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.038



