# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_ss-7-1
_database_code_depnum_ccdc_archive 'CCDC 1994675'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yadusa'
;JASRI
Japan
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H43 B F2 N4 O2, 2(C4 H8 O2)'
_chemical_formula_sum            'C59 H59 B F2 N4 O6'
_chemical_formula_weight         968.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B -0.0001 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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                   27.487(2)
_cell_length_b                   11.9733(10)
_cell_length_c                   19.9835(17)
_cell_angle_alpha                90
_cell_angle_beta                 132.480(9)
_cell_angle_gamma                90
_cell_volume                     4850.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    71568
_cell_measurement_theta_min      1.144
_cell_measurement_theta_max      15.497

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.038
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7509
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4115
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'BL02B1 beamline SPring-8'
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            71568
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.144
_diffrn_reflns_theta_max         15.497
_diffrn_reflns_theta_full        14.294
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5577
_reflns_number_gt                5040
_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0495P)²+3.0611P] 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         5577
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.72041(5) 0.56290(9) 0.37473(7) 0.0209(2) Uani 1 1 d . . . . .
C2 C 0.70381(5) 0.67573(9) 0.35162(7) 0.0207(2) Uani 1 1 d . . . . .
C3 C 0.63687(5) 0.68755(8) 0.30823(7) 0.0198(2) Uani 1 1 d . . . . .
C4 C 0.61467(5) 0.58121(8) 0.30732(7) 0.0196(2) Uani 1 1 d . . . . .
C5 C 0.55442(5) 0.53536(8) 0.27716(7) 0.0199(2) Uani 1 1 d . . . . .
C6 C 0.5000 0.59445(12) 0.2500 0.0205(3) Uani 1 2 d S T P . .
H6 H 0.5000 0.6738 0.2500 0.025 Uiso 1 2 calc R U P . .
C7 C 0.78099(5) 0.50122(9) 0.41471(7) 0.0239(2) Uani 1 1 d . . . . .
C8 C 0.80285(6) 0.41556(10) 0.47695(8) 0.0308(2) Uani 1 1 d . . . . .
H8 H 0.7803 0.4013 0.4968 0.037 Uiso 1 1 calc R U . . .
C9 C 0.85702(6) 0.35124(11) 0.51008(9) 0.0396(3) Uani 1 1 d . . . . .
H9 H 0.8720 0.2940 0.5532 0.048 Uiso 1 1 calc R U . . .
C10 C 0.88918(6) 0.37041(11) 0.48036(10) 0.0427(3) Uani 1 1 d . . . . .
H10 H 0.9258 0.3252 0.5021 0.051 Uiso 1 1 calc R U . . .
C11 C 0.86844(6) 0.45513(12) 0.41907(10) 0.0389(3) Uani 1 1 d . . . . .
H11 H 0.8908 0.4678 0.3988 0.047 Uiso 1 1 calc R U . . .
C12 C 0.81505(6) 0.52184(10) 0.38696(8) 0.0297(2) Uani 1 1 d . . . . .
H12 H 0.8018 0.5813 0.3462 0.036 Uiso 1 1 calc R U . . .
C13 C 0.75075(5) 0.76218(9) 0.37220(7) 0.0214(2) Uani 1 1 d . . . . .
C14 C 0.80684(5) 0.78634(9) 0.46178(7) 0.0248(2) Uani 1 1 d . . . . .
H14 H 0.8129 0.7501 0.5093 0.030 Uiso 1 1 calc R U . . .
C15 C 0.85400(5) 0.86154(9) 0.48378(7) 0.0252(2) Uani 1 1 d . . . . .
H15 H 0.8913 0.8766 0.5458 0.030 Uiso 1 1 calc R U . . .
C16 C 0.84755(5) 0.91573(9) 0.41605(7) 0.0230(2) Uani 1 1 d . . . . .
C17 C 0.79069(5) 0.89264(9) 0.32570(7) 0.0252(2) Uani 1 1 d . . . . .
H17 H 0.7844 0.9287 0.2780 0.030 Uiso 1 1 calc R U . . .
C18 C 0.74352(5) 0.81805(9) 0.30483(7) 0.0245(2) Uani 1 1 d . . . . .
H18 H 0.7053 0.8047 0.2430 0.029 Uiso 1 1 calc R U . . .
C19 C 0.94552(7) 1.02710(13) 0.52991(9) 0.0432(3) Uani 1 1 d . . . . .
H19 H 0.9240 1.0723 0.5444 0.065 Uiso 1 1 calc R U . . .
H19A H 0.9781 1.0727 0.5365 0.065 Uiso 1 1 calc R U . . .
H19B H 0.9676 0.9633 0.5714 0.065 Uiso 1 1 calc R U . . .
C20 C 0.88026(7) 1.06423(10) 0.36893(9) 0.0333(3) Uani 1 1 d . . . . .
H20 H 0.8662 1.0222 0.3163 0.050 Uiso 1 1 calc R U . . .
H20A H 0.9192 1.1092 0.3940 0.050 Uiso 1 1 calc R U . . .
H20B H 0.8444 1.1135 0.3502 0.050 Uiso 1 1 calc R U . . .
C21 C 0.59850(5) 0.79236(9) 0.26889(7) 0.0212(2) Uani 1 1 d . . . . .
C22 C 0.62228(5) 0.89067(9) 0.31989(7) 0.0248(2) Uani 1 1 d . . . . .
H22 H 0.6633 0.8900 0.3810 0.030 Uiso 1 1 calc R U . . .
C23 C 0.58658(6) 0.98911(9) 0.28227(8) 0.0288(2) Uani 1 1 d . . . . .
H23 H 0.6031 1.0552 0.3179 0.035 Uiso 1 1 calc R U . . .
C24 C 0.52697(6) 0.99170(10) 0.19314(8) 0.0304(2) Uani 1 1 d . . . . .
H24 H 0.5026 1.0593 0.1676 0.036 Uiso 1 1 calc R U . . .
C25 C 0.50305(6) 0.89514(10) 0.14140(8) 0.0303(2) Uani 1 1 d . . . . .
H25 H 0.4622 0.8965 0.0802 0.036 Uiso 1 1 calc R U . . .
C26 C 0.53864(5) 0.79636(9) 0.17891(7) 0.0254(2) Uani 1 1 d . . . . .
H26 H 0.5220 0.7306 0.1428 0.031 Uiso 1 1 calc R U . . .
C27 C 0.74981(8) 0.12359(12) 0.38880(13) 0.0515(4) Uani 1 1 d . . . . .
H27 H 0.7753 0.1417 0.4527 0.077 Uiso 1 1 calc R U . . .
H27A H 0.7775 0.1344 0.3748 0.077 Uiso 1 1 calc R U . . .
H27B H 0.7352 0.0456 0.3774 0.077 Uiso 1 1 calc R U . . .
C28 C 0.69104(7) 0.19845(10) 0.33016(11) 0.0402(3) Uani 1 1 d . . . . .
C29 C 0.59854(7) 0.25060(12) 0.17899(11) 0.0424(3) Uani 1 1 d . . . . .
H29 H 0.6104 0.3304 0.1851 0.051 Uiso 1 1 calc R U . . .
H29A H 0.5694 0.2426 0.1914 0.051 Uiso 1 1 calc R U . . .
C30 C 0.56414(8) 0.20980(12) 0.08542(12) 0.0470(4) Uani 1 1 d . . . . .
H30 H 0.5949 0.2111 0.0761 0.070 Uiso 1 1 calc R U . . .
H30A H 0.5264 0.2583 0.0406 0.070 Uiso 1 1 calc R U . . .
H30B H 0.5486 0.1332 0.0782 0.070 Uiso 1 1 calc R U . . .
N1 N 0.66663(4) 0.50828(7) 0.34798(6) 0.02068(18) Uani 1 1 d . . . . .
H1 H 0.6651 0.4364 0.3555 0.025 Uiso 1 1 calc R U . . .
N2 N 0.89652(5) 0.98709(9) 0.43744(7) 0.0301(2) Uani 1 1 d . . . . .
O1 O 0.55577(4) 0.42530(6) 0.28008(6) 0.0308(2) Uani 1 1 d . . . . .
O2 O 0.67489(5) 0.26470(7) 0.35803(7) 0.0406(2) Uani 1 1 d . . . . .
O3 O 0.65768(5) 0.18331(8) 0.24238(8) 0.0441(2) Uani 1 1 d . . . . .
B1 B 0.5000 0.35573(14) 0.2500 0.0235(3) Uani 1 2 d S T P . .
F1 F 0.48005(4) 0.29039(7) 0.17917(5) 0.0409(2) 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 N1 1.3533(13) . ?
C1 C2 1.4008(14) . ?
C1 C7 1.4696(14) . ?
C2 C3 1.4150(14) . ?
C2 C13 1.4794(14) . ?
C3 C4 1.4067(14) . ?
C3 C21 1.4783(14) . ?
C4 N1 1.3767(13) . ?
C4 C5 1.4350(14) . ?
C5 O1 1.3185(13) . ?
C5 C6 1.3914(12) . ?
C6 C5 1.3914(12) 2_655 ?
C6 H6 0.9500 . ?
C7 C12 1.3949(16) . ?
C7 C8 1.3967(16) . ?
C8 C9 1.3844(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3897(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.3919(15) . ?
C13 C18 1.3921(15) . ?
C14 C15 1.3836(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.4002(15) . ?
C15 H15 0.9500 . ?
C16 N2 1.3955(14) . ?
C16 C17 1.4027(15) . ?
C17 C18 1.3864(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N2 1.4480(16) . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 N2 1.4495(15) . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C26 1.3952(15) . ?
C21 C22 1.3971(15) . ?
C22 C23 1.3859(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.3843(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.3855(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.3883(16) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.493(2) . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 O2 1.2128(16) . ?
C28 O3 1.3335(19) . ?
C29 O3 1.4543(18) . ?
C29 C30 1.497(2) . ?
C29 H29 0.9900 . ?
C29 H29A 0.9900 . ?
C30 H30 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
N1 H1 0.8800 . ?
O1 B1 1.4699(12) . ?
B1 F1 1.3668(12) 2_655 ?
B1 F1 1.3668(12) . ?
B1 O1 1.4699(12) 2_655 ?

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
N1 C1 C2 108.07(9) . . ?
N1 C1 C7 120.42(9) . . ?
C2 C1 C7 131.39(9) . . ?
C1 C2 C3 107.33(9) . . ?
C1 C2 C13 123.66(9) . . ?
C3 C2 C13 129.01(9) . . ?
C4 C3 C2 106.89(9) . . ?
C4 C3 C21 127.88(9) . . ?
C2 C3 C21 125.19(9) . . ?
N1 C4 C3 107.37(9) . . ?
N1 C4 C5 116.63(9) . . ?
C3 C4 C5 135.99(9) . . ?
O1 C5 C6 121.07(10) . . ?
O1 C5 C4 111.95(9) . . ?
C6 C5 C4 126.95(10) . . ?
C5 C6 C5 118.88(13) . 2_655 ?
C5 C6 H6 120.6 . . ?
C5 C6 H6 120.6 2_655 . ?
C12 C7 C8 118.91(11) . . ?
C12 C7 C1 120.87(10) . . ?
C8 C7 C1 120.08(10) . . ?
C9 C8 C7 120.75(12) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 119.82(13) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.24(12) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.40(13) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 119.84(12) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 117.04(10) . . ?
C14 C13 C2 120.24(9) . . ?
C18 C13 C2 122.63(9) . . ?
C15 C14 C13 122.02(10) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 120.96(10) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
N2 C16 C15 121.42(10) . . ?
N2 C16 C17 121.38(10) . . ?
C15 C16 C17 117.17(10) . . ?
C18 C17 C16 121.12(10) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C13 121.66(10) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
N2 C19 H19 109.5 . . ?
N2 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C20 H20 109.5 . . ?
N2 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C26 C21 C22 118.35(10) . . ?
C26 C21 C3 120.75(9) . . ?
C22 C21 C3 120.86(9) . . ?
C23 C22 C21 120.65(10) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.41(11) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.63(11) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.11(11) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.85(10) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C28 C27 H27 109.5 . . ?
C28 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C28 O3 123.59(13) . . ?
O2 C28 C27 124.74(16) . . ?
O3 C28 C27 111.67(13) . . ?
O3 C29 C30 107.39(11) . . ?
O3 C29 H29 110.2 . . ?
C30 C29 H29 110.2 . . ?
O3 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
H29 C29 H29A 108.5 . . ?
C29 C30 H30 109.5 . . ?
C29 C30 H30A 109.5 . . ?
H30 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C1 N1 C4 110.34(9) . . ?
C1 N1 H1 124.8 . . ?
C4 N1 H1 124.8 . . ?
C16 N2 C19 117.83(10) . . ?
C16 N2 C20 118.85(10) . . ?
C19 N2 C20 114.98(10) . . ?
C5 O1 B1 123.91(9) . . ?
C28 O3 C29 116.21(11) . . ?
F1 B1 F1 110.16(14) 2_655 . ?
F1 B1 O1 108.83(5) 2_655 . ?
F1 B1 O1 109.03(5) . . ?
F1 B1 O1 109.03(5) 2_655 2_655 ?
F1 B1 O1 108.83(5) . 2_655 ?
O1 B1 O1 110.96(12) . 2_655 ?

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
N1 C1 C2 C3 -0.77(11) . . . . ?
C7 C1 C2 C3 175.08(10) . . . . ?
N1 C1 C2 C13 178.53(9) . . . . ?
C7 C1 C2 C13 -5.62(18) . . . . ?
C1 C2 C3 C4 0.88(11) . . . . ?
C13 C2 C3 C4 -178.38(10) . . . . ?
C1 C2 C3 C21 -176.91(9) . . . . ?
C13 C2 C3 C21 3.84(17) . . . . ?
C2 C3 C4 N1 -0.66(11) . . . . ?
C21 C3 C4 N1 177.04(9) . . . . ?
C2 C3 C4 C5 177.84(11) . . . . ?
C21 C3 C4 C5 -4.45(19) . . . . ?
N1 C4 C5 O1 -10.73(13) . . . . ?
C3 C4 C5 O1 170.86(11) . . . . ?
N1 C4 C5 C6 167.26(8) . . . . ?
C3 C4 C5 C6 -11.14(18) . . . . ?
O1 C5 C6 C5 -2.10(7) . . . 2_655 ?
C4 C5 C6 C5 -179.92(11) . . . 2_655 ?
N1 C1 C7 C12 134.20(11) . . . . ?
C2 C1 C7 C12 -41.23(17) . . . . ?
N1 C1 C7 C8 -41.51(15) . . . . ?
C2 C1 C7 C8 143.07(12) . . . . ?
C12 C7 C8 C9 -0.61(17) . . . . ?
C1 C7 C8 C9 175.18(11) . . . . ?
C7 C8 C9 C10 -1.11(18) . . . . ?
C8 C9 C10 C11 1.38(19) . . . . ?
C9 C10 C11 C12 0.09(19) . . . . ?
C10 C11 C12 C7 -1.83(18) . . . . ?
C8 C7 C12 C11 2.06(16) . . . . ?
C1 C7 C12 C11 -173.69(10) . . . . ?
C1 C2 C13 C14 -62.33(15) . . . . ?
C3 C2 C13 C14 116.82(12) . . . . ?
C1 C2 C13 C18 114.02(12) . . . . ?
C3 C2 C13 C18 -66.84(15) . . . . ?
C18 C13 C14 C15 -0.62(17) . . . . ?
C2 C13 C14 C15 175.93(10) . . . . ?
C13 C14 C15 C16 -0.92(18) . . . . ?
C14 C15 C16 N2 -176.48(11) . . . . ?
C14 C15 C16 C17 1.64(17) . . . . ?
N2 C16 C17 C18 177.25(11) . . . . ?
C15 C16 C17 C18 -0.87(16) . . . . ?
C16 C17 C18 C13 -0.67(17) . . . . ?
C14 C13 C18 C17 1.40(16) . . . . ?
C2 C13 C18 C17 -175.06(10) . . . . ?
C4 C3 C21 C26 -51.39(15) . . . . ?
C2 C3 C21 C26 125.93(11) . . . . ?
C4 C3 C21 C22 130.75(11) . . . . ?
C2 C3 C21 C22 -51.94(15) . . . . ?
C26 C21 C22 C23 1.11(16) . . . . ?
C3 C21 C22 C23 179.03(10) . . . . ?
C21 C22 C23 C24 -0.57(18) . . . . ?
C22 C23 C24 C25 -0.08(18) . . . . ?
C23 C24 C25 C26 0.15(19) . . . . ?
C24 C25 C26 C21 0.42(18) . . . . ?
C22 C21 C26 C25 -1.04(16) . . . . ?
C3 C21 C26 C25 -178.96(10) . . . . ?
C2 C1 N1 C4 0.36(11) . . . . ?
C7 C1 N1 C4 -176.03(9) . . . . ?
C3 C4 N1 C1 0.20(11) . . . . ?
C5 C4 N1 C1 -178.64(9) . . . . ?
C15 C16 N2 C19 -16.03(17) . . . . ?
C17 C16 N2 C19 165.93(12) . . . . ?
C15 C16 N2 C20 -162.76(11) . . . . ?
C17 C16 N2 C20 19.20(17) . . . . ?
C6 C5 O1 B1 4.24(14) . . . . ?
C4 C5 O1 B1 -177.64(7) . . . . ?
O2 C28 O3 C29 -0.86(18) . . . . ?
C27 C28 O3 C29 178.74(11) . . . . ?
C30 C29 O3 C28 -172.38(11) . . . . ?
C5 O1 B1 F1 -122.11(12) . . . 2_655 ?
C5 O1 B1 F1 117.70(12) . . . . ?
C5 O1 B1 O1 -2.14(7) . . . 2_655 ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.041

