# 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_anti_bisBAm
_database_code_depnum_ccdc_archive 'CCDC 1993544'
loop_
_audit_author_name
_audit_author_address
'Shunsuke Ohtani'
;Kyoto University
Japan
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-05-04 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         ?
_chemical_formula_sum            'C58 H42 B2 N2 O4'
_chemical_formula_weight         852.60

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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                   17.8827(11)
_cell_length_b                   7.8947(5)
_cell_length_c                   15.7916(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.353(7)
_cell_angle_gamma                90
_cell_volume                     2215.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    106
_cell_measurement_reflns_used    16890
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      54.73

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_T_max  1.2050
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      106
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'rigaku raxis rapid'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'oscillation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18946
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.596
_diffrn_reflns_theta_max         27.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5005
_reflns_number_gt                3378
_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       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2000)'
_computing_publication_material  'Yadokari-XG (Wakita, 2000)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+0.6115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5005
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.1953
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_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
O001 O 0.39146(11) 0.5923(3) 0.60230(12) 0.0191(5) Uani 1 1 d . . . . .
O002 O 0.25930(11) 0.6145(3) 0.61857(12) 0.0201(5) Uani 1 1 d . . . . .
N003 N 0.70202(13) 0.5686(3) 0.49612(15) 0.0168(6) Uani 1 1 d . . . . .
C004 C 0.44382(16) 0.5473(4) 0.55192(18) 0.0169(7) Uani 1 1 d . . . . .
C005 C 0.51647(16) 0.6100(4) 0.56886(18) 0.0178(7) Uani 1 1 d . . . . .
H1 H 0.5279 0.6847 0.6140 0.021 Uiso 1 1 calc R U . . .
C006 C 0.57248(16) 0.5617(4) 0.51862(18) 0.0167(6) Uani 1 1 d . . . . .
C007 C 0.65039(16) 0.6052(4) 0.54421(19) 0.0173(6) Uani 1 1 d . . . . .
H2 H 0.6634 0.6602 0.5958 0.021 Uiso 1 1 calc R U . . .
C008 C 0.93113(17) 0.6011(4) 0.58434(19) 0.0238(7) Uani 1 1 d . . . . .
H3 H 0.9820 0.6056 0.6043 0.029 Uiso 1 1 calc R U . . .
C009 C 0.90335(17) 0.4664(4) 0.53258(19) 0.0225(7) Uani 1 1 d . . . . .
H4 H 0.9357 0.3814 0.5183 0.027 Uiso 1 1 calc R U . . .
C00A C 0.39571(18) 0.2524(4) 0.68114(19) 0.0244(7) Uani 1 1 d . . . . .
H5 H 0.4393 0.3035 0.6665 0.029 Uiso 1 1 calc R U . . .
C00B C 0.15365(16) 0.7955(4) 0.59242(19) 0.0204(7) Uani 1 1 d . . . . .
C00C C 0.88346(17) 0.7271(4) 0.60587(19) 0.0241(7) Uani 1 1 d . . . . .
H6 H 0.9024 0.8160 0.6404 0.029 Uiso 1 1 calc R U . . .
C00D C 0.82737(16) 0.4593(4) 0.50243(18) 0.0192(7) Uani 1 1 d . . . . .
C00E C 0.78022(15) 0.5880(4) 0.52574(18) 0.0176(7) Uani 1 1 d . . . . .
C00F C 0.13284(16) 0.7469(4) 0.67151(19) 0.0229(7) Uani 1 1 d . . . . .
H7 H 0.1524 0.6480 0.6972 0.027 Uiso 1 1 calc R U . . .
C00G C 0.80756(16) 0.7227(4) 0.57663(19) 0.0209(7) Uani 1 1 d . . . . .
H8 H 0.7755 0.8084 0.5908 0.025 Uiso 1 1 calc R U . . .
C00H C 0.21071(16) 0.6882(4) 0.55005(17) 0.0180(7) Uani 1 1 d . . . . .
C00I C 0.32638(17) 0.3341(4) 0.66027(18) 0.0200(7) Uani 1 1 d . . . . .
C00J C 0.08287(17) 0.8455(4) 0.7124(2) 0.0277(8) Uani 1 1 d . . . . .
H9 H 0.0697 0.8128 0.7653 0.033 Uiso 1 1 calc R U . . .
C00K C 0.34845(18) 0.9751(4) 0.3890(2) 0.0248(7) Uani 1 1 d . . . . .
H10 H 0.3799 1.0317 0.3553 0.030 Uiso 1 1 calc R U . . .
C00L C 0.24180(17) 0.7946(4) 0.40300(19) 0.0207(7) Uani 1 1 d . . . . .
H11 H 0.2010 0.7330 0.3775 0.025 Uiso 1 1 calc R U . . .
C00M C 0.25620(16) 0.7963(4) 0.49134(19) 0.0184(7) Uani 1 1 d . . . . .
C00N C 0.31627(17) 0.8949(4) 0.52786(19) 0.0220(7) Uani 1 1 d . . . . .
H12 H 0.3255 0.9026 0.5868 0.026 Uiso 1 1 calc R U . . .
C00O C 0.36208(18) 0.9812(4) 0.4775(2) 0.0248(7) Uani 1 1 d . . . . .
H13 H 0.4025 1.0439 0.5030 0.030 Uiso 1 1 calc R U . . .
C00P C 0.28718(18) 0.8833(4) 0.3517(2) 0.0255(7) Uani 1 1 d . . . . .
H14 H 0.2764 0.8809 0.2928 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.12238(18) 0.9418(4) 0.5547(2) 0.0283(8) Uani 1 1 d . . . . .
H15 H 0.1352 0.9750 0.5017 0.034 Uiso 1 1 calc R U . . .
C00R C 0.26235(18) 0.2538(4) 0.68573(19) 0.0252(8) Uani 1 1 d . . . . .
H16 H 0.2156 0.3052 0.6738 0.030 Uiso 1 1 calc R U . . .
C00S C 0.05300(18) 0.9918(5) 0.6742(2) 0.0301(8) Uani 1 1 d . . . . .
H17 H 0.0201 1.0581 0.7017 0.036 Uiso 1 1 calc R U . . .
C00T C 0.4010(2) 0.0970(5) 0.7230(2) 0.0316(8) Uani 1 1 d . . . . .
H18 H 0.4475 0.0446 0.7353 0.038 Uiso 1 1 calc R U . . .
C00U C 0.07206(19) 1.0394(5) 0.5952(2) 0.0338(9) Uani 1 1 d . . . . .
H19 H 0.0513 1.1366 0.5690 0.041 Uiso 1 1 calc R U . . .
C00V C 0.3365(2) 0.0207(5) 0.7464(2) 0.0348(9) Uani 1 1 d . . . . .
H20 H 0.3397 -0.0833 0.7742 0.042 Uiso 1 1 calc R U . . .
C00W C 0.2673(2) 0.0991(4) 0.7284(2) 0.0303(8) Uani 1 1 d . . . . .
H21 H 0.2242 0.0485 0.7448 0.036 Uiso 1 1 calc R U . . .
B00X B 0.31863(19) 0.5008(5) 0.6006(2) 0.0188(8) 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
O001 C004 1.342(3) . ?
O001 B00X 1.487(4) . ?
O002 C00H 1.434(3) . ?
O002 B00X 1.442(4) . ?
N003 C007 1.292(4) . ?
N003 C00E 1.433(4) . ?
N003 B00X 1.625(4) 3_666 ?
C004 C005 1.388(4) . ?
C004 C006 1.412(4) 3_666 ?
C005 C006 1.398(4) . ?
C005 H1 0.9300 . ?
C006 C004 1.412(4) 3_666 ?
C006 C007 1.448(4) . ?
C007 H2 0.9300 . ?
C008 C00C 1.377(5) . ?
C008 C009 1.399(4) . ?
C008 H3 0.9300 . ?
C009 C00D 1.390(4) . ?
C009 H4 0.9300 . ?
C00A C00T 1.392(5) . ?
C00A C00I 1.404(4) . ?
C00A H5 0.9300 . ?
C00B C00Q 1.388(5) . ?
C00B C00F 1.396(4) . ?
C00B C00H 1.535(4) . ?
C00C C00G 1.385(4) . ?
C00C H6 0.9300 . ?
C00D C00E 1.396(4) . ?
C00D C00H 1.543(4) 3_666 ?
C00E C00G 1.389(4) . ?
C00F C00J 1.396(4) . ?
C00F H7 0.9300 . ?
C00G H8 0.9300 . ?
C00H C00D 1.543(4) 3_666 ?
C00H C00M 1.554(4) . ?
C00I C00R 1.406(4) . ?
C00I B00X 1.616(5) . ?
C00J C00S 1.382(5) . ?
C00J H9 0.9300 . ?
C00K C00P 1.389(5) . ?
C00K C00O 1.393(4) . ?
C00K H10 0.9300 . ?
C00L C00M 1.390(4) . ?
C00L C00P 1.396(4) . ?
C00L H11 0.9300 . ?
C00M C00N 1.398(4) . ?
C00N C00O 1.383(4) . ?
C00N H12 0.9300 . ?
C00O H13 0.9300 . ?
C00P H14 0.9300 . ?
C00Q C00U 1.393(5) . ?
C00Q H15 0.9300 . ?
C00R C00W 1.394(5) . ?
C00R H16 0.9300 . ?
C00S C00U 1.382(5) . ?
C00S H17 0.9300 . ?
C00T C00V 1.388(5) . ?
C00T H18 0.9300 . ?
C00U H19 0.9300 . ?
C00V C00W 1.384(5) . ?
C00V H20 0.9300 . ?
C00W H21 0.9300 . ?
B00X N003 1.625(4) 3_666 ?

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
C004 O001 B00X 121.8(2) . . ?
C00H O002 B00X 120.1(2) . . ?
C007 N003 C00E 121.3(2) . . ?
C007 N003 B00X 121.7(2) . 3_666 ?
C00E N003 B00X 117.1(2) . 3_666 ?
O001 C004 C005 119.4(3) . . ?
O001 C004 C006 122.2(3) . 3_666 ?
C005 C004 C006 118.5(3) . 3_666 ?
C004 C005 C006 120.5(3) . . ?
C004 C005 H1 119.8 . . ?
C006 C005 H1 119.8 . . ?
C005 C006 C004 121.0(3) . 3_666 ?
C005 C006 C007 120.3(3) . . ?
C004 C006 C007 118.2(3) 3_666 . ?
N003 C007 C006 120.7(3) . . ?
N003 C007 H2 119.6 . . ?
C006 C007 H2 119.6 . . ?
C00C C008 C009 120.3(3) . . ?
C00C C008 H3 119.9 . . ?
C009 C008 H3 119.9 . . ?
C00D C009 C008 120.1(3) . . ?
C00D C009 H4 120.0 . . ?
C008 C009 H4 120.0 . . ?
C00T C00A C00I 121.9(3) . . ?
C00T C00A H5 119.1 . . ?
C00I C00A H5 119.1 . . ?
C00Q C00B C00F 118.5(3) . . ?
C00Q C00B C00H 121.8(3) . . ?
C00F C00B C00H 119.6(3) . . ?
C008 C00C C00G 120.7(3) . . ?
C008 C00C H6 119.6 . . ?
C00G C00C H6 119.6 . . ?
C009 C00D C00E 118.4(3) . . ?
C009 C00D C00H 124.8(3) . 3_666 ?
C00E C00D C00H 116.6(3) . 3_666 ?
C00G C00E C00D 121.7(3) . . ?
C00G C00E N003 122.6(3) . . ?
C00D C00E N003 115.6(3) . . ?
C00B C00F C00J 120.5(3) . . ?
C00B C00F H7 119.7 . . ?
C00J C00F H7 119.7 . . ?
C00C C00G C00E 118.8(3) . . ?
C00C C00G H8 120.6 . . ?
C00E C00G H8 120.6 . . ?
O002 C00H C00B 105.7(2) . . ?
O002 C00H C00D 107.1(2) . 3_666 ?
C00B C00H C00D 112.0(2) . 3_666 ?
O002 C00H C00M 111.1(2) . . ?
C00B C00H C00M 112.0(3) . . ?
C00D C00H C00M 108.8(2) 3_666 . ?
C00A C00I C00R 116.9(3) . . ?
C00A C00I B00X 121.8(3) . . ?
C00R C00I B00X 120.9(3) . . ?
C00S C00J C00F 120.1(3) . . ?
C00S C00J H9 120.0 . . ?
C00F C00J H9 120.0 . . ?
C00P C00K C00O 119.0(3) . . ?
C00P C00K H10 120.5 . . ?
C00O C00K H10 120.5 . . ?
C00M C00L C00P 121.5(3) . . ?
C00M C00L H11 119.3 . . ?
C00P C00L H11 119.3 . . ?
C00L C00M C00N 117.9(3) . . ?
C00L C00M C00H 122.8(3) . . ?
C00N C00M C00H 119.2(3) . . ?
C00O C00N C00M 120.9(3) . . ?
C00O C00N H12 119.5 . . ?
C00M C00N H12 119.5 . . ?
C00N C00O C00K 120.8(3) . . ?
C00N C00O H13 119.6 . . ?
C00K C00O H13 119.6 . . ?
C00K C00P C00L 119.9(3) . . ?
C00K C00P H14 120.1 . . ?
C00L C00P H14 120.1 . . ?
C00B C00Q C00U 120.9(3) . . ?
C00B C00Q H15 119.5 . . ?
C00U C00Q H15 119.5 . . ?
C00W C00R C00I 121.6(3) . . ?
C00W C00R H16 119.2 . . ?
C00I C00R H16 119.2 . . ?
C00J C00S C00U 119.9(3) . . ?
C00J C00S H17 120.0 . . ?
C00U C00S H17 120.0 . . ?
C00V C00T C00A 119.6(3) . . ?
C00V C00T H18 120.2 . . ?
C00A C00T H18 120.2 . . ?
C00S C00U C00Q 120.0(3) . . ?
C00S C00U H19 120.0 . . ?
C00Q C00U H19 120.0 . . ?
C00W C00V C00T 120.1(3) . . ?
C00W C00V H20 119.9 . . ?
C00T C00V H20 119.9 . . ?
C00V C00W C00R 119.9(3) . . ?
C00V C00W H21 120.0 . . ?
C00R C00W H21 120.0 . . ?
O002 B00X O001 110.8(3) . . ?
O002 B00X C00I 114.2(3) . . ?
O001 B00X C00I 111.5(2) . . ?
O002 B00X N003 107.4(2) . 3_666 ?
O001 B00X N003 106.8(2) . 3_666 ?
C00I B00X N003 105.6(2) . 3_666 ?

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
B00X O001 C004 C005 -165.6(3) . . . . ?
B00X O001 C004 C006 14.8(4) . . . 3_666 ?
O001 C004 C005 C006 178.4(3) . . . . ?
C006 C004 C005 C006 -2.0(5) 3_666 . . . ?
C004 C005 C006 C004 2.1(5) . . . 3_666 ?
C004 C005 C006 C007 -170.2(3) . . . . ?
C00E N003 C007 C006 -170.7(3) . . . . ?
B00X N003 C007 C006 9.5(4) 3_666 . . . ?
C005 C006 C007 N003 -176.5(3) . . . . ?
C004 C006 C007 N003 11.0(4) 3_666 . . . ?
C00C C008 C009 C00D 0.1(5) . . . . ?
C009 C008 C00C C00G -0.1(5) . . . . ?
C008 C009 C00D C00E -0.6(4) . . . . ?
C008 C009 C00D C00H -175.8(3) . . . 3_666 ?
C009 C00D C00E C00G 1.0(4) . . . . ?
C00H C00D C00E C00G 176.7(3) 3_666 . . . ?
C009 C00D C00E N003 -176.9(3) . . . . ?
C00H C00D C00E N003 -1.3(4) 3_666 . . . ?
C007 N003 C00E C00G -38.5(4) . . . . ?
B00X N003 C00E C00G 141.3(3) 3_666 . . . ?
C007 N003 C00E C00D 139.5(3) . . . . ?
B00X N003 C00E C00D -40.8(4) 3_666 . . . ?
C00Q C00B C00F C00J -1.3(4) . . . . ?
C00H C00B C00F C00J 178.0(3) . . . . ?
C008 C00C C00G C00E 0.6(5) . . . . ?
C00D C00E C00G C00C -1.0(5) . . . . ?
N003 C00E C00G C00C 176.8(3) . . . . ?
B00X O002 C00H C00B 178.1(2) . . . . ?
B00X O002 C00H C00D 58.5(3) . . . 3_666 ?
B00X O002 C00H C00M -60.2(3) . . . . ?
C00Q C00B C00H O002 148.8(3) . . . . ?
C00F C00B C00H O002 -30.4(3) . . . . ?
C00Q C00B C00H C00D -94.8(3) . . . 3_666 ?
C00F C00B C00H C00D 85.9(3) . . . 3_666 ?
C00Q C00B C00H C00M 27.8(4) . . . . ?
C00F C00B C00H C00M -151.5(3) . . . . ?
C00T C00A C00I C00R 1.7(4) . . . . ?
C00T C00A C00I B00X -171.4(3) . . . . ?
C00B C00F C00J C00S 0.6(5) . . . . ?
C00P C00L C00M C00N 2.2(5) . . . . ?
C00P C00L C00M C00H -175.2(3) . . . . ?
O002 C00H C00M C00L 138.5(3) . . . . ?
C00B C00H C00M C00L -103.5(3) . . . . ?
C00D C00H C00M C00L 20.9(4) 3_666 . . . ?
O002 C00H C00M C00N -38.8(4) . . . . ?
C00B C00H C00M C00N 79.2(3) . . . . ?
C00D C00H C00M C00N -156.4(3) 3_666 . . . ?
C00L C00M C00N C00O -3.1(5) . . . . ?
C00H C00M C00N C00O 174.4(3) . . . . ?
C00M C00N C00O C00K 1.5(5) . . . . ?
C00P C00K C00O C00N 1.1(5) . . . . ?
C00O C00K C00P C00L -2.0(5) . . . . ?
C00M C00L C00P C00K 0.3(5) . . . . ?
C00F C00B C00Q C00U 0.8(5) . . . . ?
C00H C00B C00Q C00U -178.5(3) . . . . ?
C00A C00I C00R C00W -1.0(4) . . . . ?
B00X C00I C00R C00W 172.2(3) . . . . ?
C00F C00J C00S C00U 0.7(5) . . . . ?
C00I C00A C00T C00V -1.1(5) . . . . ?
C00J C00S C00U C00Q -1.2(5) . . . . ?
C00B C00Q C00U C00S 0.4(5) . . . . ?
C00A C00T C00V C00W -0.2(5) . . . . ?
C00T C00V C00W C00R 0.9(5) . . . . ?
C00I C00R C00W C00V -0.2(5) . . . . ?
C00H O002 B00X O001 96.7(3) . . . . ?
C00H O002 B00X C00I -136.4(3) . . . . ?
C00H O002 B00X N003 -19.6(3) . . . 3_666 ?
C004 O001 B00X O002 -147.7(2) . . . . ?
C004 O001 B00X C00I 83.9(3) . . . . ?
C004 O001 B00X N003 -31.0(4) . . . 3_666 ?
C00A C00I B00X O002 -150.4(3) . . . . ?
C00R C00I B00X O002 36.8(4) . . . . ?
C00A C00I B00X O001 -23.8(4) . . . . ?
C00R C00I B00X O001 163.4(3) . . . . ?
C00A C00I B00X N003 91.8(3) . . . 3_666 ?
C00R C00I B00X N003 -81.0(3) . . . 3_666 ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.066


