# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1873221'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C45 H30 B N O2), C H Cl3'
_chemical_formula_sum            'C91 H61 B2 Cl3 N2 O4'
_chemical_formula_weight         1374.38

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'
Cl Cl 0.1484 0.1585 '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'
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                   13.346(6)
_cell_length_b                   19.308(8)
_cell_length_c                   27.053(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.469(5)
_cell_angle_gamma                90
_cell_volume                     6832(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    159(2)
_cell_measurement_reflns_used    11493
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      30.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             2856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.193
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Absorption correction given as Multi-scan
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      159(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            56298
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.863
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11943
_reflns_number_gt                8494
_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       
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_structure_solution    'SHELXT-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1279P)²+1.0803P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11943
_refine_ls_number_parameters     934
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2150
_refine_ls_wR_factor_gt          0.1788
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.101
_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
B1 B 0.2116(2) 0.81479(15) 0.42296(11) 0.0255(6) Uani 1 1 d . . . . .
O1 O 0.25542(14) 0.83345(9) 0.38347(7) 0.0287(4) Uani 1 1 d . . . . .
O2 O 0.12077(14) 0.84627(9) 0.42592(7) 0.0289(4) Uani 1 1 d . . . . .
C1 C 0.2586(2) 0.76022(13) 0.46077(9) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.3519(2) 0.72955(13) 0.45571(10) 0.0259(6) Uani 1 1 d . . . . .
C3 C 0.3948(2) 0.67967(13) 0.49123(10) 0.0283(6) Uani 1 1 d . . . . .
H1 H 0.457811 0.658147 0.489015 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3445(2) 0.66188(13) 0.52985(10) 0.0281(6) Uani 1 1 d . . . . .
C5 C 0.2521(2) 0.69171(14) 0.53405(10) 0.0295(6) Uani 1 1 d . . . . .
H2 H 0.219499 0.678470 0.560771 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2069(2) 0.74128(13) 0.49896(9) 0.0249(6) Uani 1 1 d . . . . .
C7 C 0.3465(2) 0.80218(13) 0.37839(10) 0.0267(6) Uani 1 1 d . . . . .
C8 C 0.3959(2) 0.75170(13) 0.41236(10) 0.0248(6) Uani 1 1 d . . . . .
C9 C 0.4864(2) 0.72337(14) 0.40182(10) 0.0311(6) Uani 1 1 d . . . . .
H3 H 0.522245 0.689324 0.423853 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5244(2) 0.74367(16) 0.36049(11) 0.0365(7) Uani 1 1 d . . . . .
H4 H 0.585230 0.723252 0.353958 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4736(2) 0.79433(15) 0.32809(10) 0.0342(7) Uani 1 1 d . . . . .
H5 H 0.499913 0.808397 0.299525 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3859(2) 0.82378(14) 0.33737(10) 0.0312(6) Uani 1 1 d . . . . .
H6 H 0.352152 0.858955 0.315702 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0700(2) 0.82680(14) 0.46325(10) 0.0278(6) Uani 1 1 d . . . . .
C14 C 0.1078(2) 0.77515(14) 0.49938(10) 0.0277(6) Uani 1 1 d . . . . .
C15 C 0.0475(2) 0.75930(15) 0.53436(11) 0.0335(7) Uani 1 1 d . . . . .
H7 H 0.070229 0.724631 0.558947 0.040 Uiso 1 1 calc R U . . .
C16 C -0.0444(2) 0.79226(16) 0.53453(11) 0.0377(7) Uani 1 1 d . . . . .
H8 H -0.083864 0.780093 0.558849 0.045 Uiso 1 1 calc R U . . .
C17 C -0.0789(2) 0.84332(15) 0.49895(11) 0.0363(7) Uani 1 1 d . . . . .
H9 H -0.141522 0.866546 0.499197 0.044 Uiso 1 1 calc R U . . .
C18 C -0.0220(2) 0.86028(15) 0.46325(11) 0.0346(7) Uani 1 1 d . . . . .
H10 H -0.045823 0.894837 0.438726 0.042 Uiso 1 1 calc R U . . .
N1 N 0.38973(18) 0.61040(11) 0.56630(8) 0.0294(5) Uani 1 1 d . . . . .
C19 C 0.3493(2) 0.54250(13) 0.56179(10) 0.0270(6) Uani 1 1 d . . . . .
C20 C 0.2735(2) 0.52388(15) 0.52024(11) 0.0346(7) Uani 1 1 d . . . . .
H11 H 0.249033 0.557442 0.495049 0.041 Uiso 1 1 calc R U . . .
C21 C 0.2338(2) 0.45770(15) 0.51526(11) 0.0342(7) Uani 1 1 d . . . . .
H12 H 0.182211 0.446687 0.486746 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2677(2) 0.40647(14) 0.55127(10) 0.0308(6) Uani 1 1 d . . . . .
C23 C 0.3421(2) 0.42584(13) 0.59230(10) 0.0271(6) Uani 1 1 d . . . . .
H13 H 0.365691 0.392067 0.617463 0.033 Uiso 1 1 calc R U . . .
C24 C 0.38450(19) 0.49224(13) 0.59881(10) 0.0248(6) Uani 1 1 d . . . . .
C25 C 0.2251(3) 0.33353(15) 0.54442(12) 0.0404(7) Uani 1 1 d . . . . .
H49 H 0.260682 0.304069 0.571885 0.061 Uiso 1 1 calc R U . . .
H50 H 0.235270 0.314994 0.512054 0.061 Uiso 1 1 calc R U . . .
H51 H 0.151914 0.334385 0.544910 0.061 Uiso 1 1 calc R U . . .
C26 C 0.45386(19) 0.63255(13) 0.61128(10) 0.0251(6) Uani 1 1 d . . . . .
C27 C 0.4808(2) 0.70292(14) 0.61841(10) 0.0312(6) Uani 1 1 d . . . . .
H14 H 0.453644 0.735591 0.593020 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5457(2) 0.72514(14) 0.66138(11) 0.0318(6) Uani 1 1 d . . . . .
H15 H 0.563214 0.772811 0.665038 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5865(2) 0.67872(14) 0.69990(10) 0.0280(6) Uani 1 1 d . . . . .
C30 C 0.5581(2) 0.60987(14) 0.69329(10) 0.0273(6) Uani 1 1 d . . . . .
H16 H 0.584023 0.577878 0.719384 0.033 Uiso 1 1 calc R U . . .
C31 C 0.4926(2) 0.58529(13) 0.64970(10) 0.0250(6) Uani 1 1 d . . . . .
C32 C 0.6630(2) 0.70318(15) 0.74562(11) 0.0363(7) Uani 1 1 d . . . . .
H52 H 0.665878 0.669748 0.773128 0.054 Uiso 1 1 calc R U . . .
H53 H 0.641870 0.748466 0.756341 0.054 Uiso 1 1 calc R U . . .
H54 H 0.730646 0.707153 0.736982 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4684(2) 0.50776(13) 0.64498(10) 0.0249(6) Uani 1 1 d . . . . .
C34 C 0.4371(2) 0.47980(13) 0.69266(10) 0.0247(6) Uani 1 1 d . . . . .
C35 C 0.3554(2) 0.50093(13) 0.71342(10) 0.0287(6) Uani 1 1 d . . . . .
H17 H 0.311662 0.537233 0.698434 0.034 Uiso 1 1 calc R U . . .
C36 C 0.3387(2) 0.46777(14) 0.75681(10) 0.0321(6) Uani 1 1 d . . . . .
H18 H 0.283656 0.481937 0.771935 0.038 Uiso 1 1 calc R U . . .
C37 C 0.4026(2) 0.41381(15) 0.77817(11) 0.0365(7) Uani 1 1 d . . . . .
H19 H 0.389179 0.390792 0.807204 0.044 Uiso 1 1 calc R U . . .
C38 C 0.4847(2) 0.39338(14) 0.75788(10) 0.0327(6) Uani 1 1 d . . . . .
H20 H 0.527917 0.356768 0.772751 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5031(2) 0.42738(13) 0.71515(10) 0.0255(6) Uani 1 1 d . . . . .
C40 C 0.5649(2) 0.46370(13) 0.64468(10) 0.0249(6) Uani 1 1 d . . . . .
C41 C 0.6295(2) 0.46526(14) 0.61067(11) 0.0308(6) Uani 1 1 d . . . . .
H21 H 0.616314 0.495481 0.582403 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7142(2) 0.42172(15) 0.61859(11) 0.0367(7) Uani 1 1 d . . . . .
H22 H 0.759580 0.422834 0.595651 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7337(2) 0.37655(15) 0.65947(11) 0.0364(7) Uani 1 1 d . . . . .
H23 H 0.792102 0.347360 0.664234 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6685(2) 0.37402(14) 0.69306(11) 0.0334(7) Uani 1 1 d . . . . .
H24 H 0.680956 0.342873 0.720793 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5839(2) 0.41793(13) 0.68565(10) 0.0268(6) Uani 1 1 d . . . . .
B2 B 0.5555(2) 1.10261(15) 0.49356(12) 0.0265(7) Uani 1 1 d . . . . .
O3 O 0.58180(15) 1.12397(10) 0.44947(7) 0.0336(5) Uani 1 1 d . . . . .
O4 O 0.46703(14) 1.12886(10) 0.50466(7) 0.0319(5) Uani 1 1 d . . . . .
C46 C 0.6233(2) 1.05361(13) 0.52945(10) 0.0257(6) Uani 1 1 d . . . . .
C47 C 0.7173(2) 1.03262(13) 0.51851(10) 0.0265(6) Uani 1 1 d . . . . .
C48 C 0.7814(2) 0.99057(13) 0.55329(10) 0.0273(6) Uani 1 1 d . . . . .
H25 H 0.845906 0.976254 0.547074 0.033 Uiso 1 1 calc R U . . .
C49 C 0.7498(2) 0.96978(13) 0.59727(10) 0.0277(6) Uani 1 1 d . . . . .
C50 C 0.6571(2) 0.99022(14) 0.60746(10) 0.0281(6) Uani 1 1 d . . . . .
H26 H 0.637739 0.975515 0.637727 0.034 Uiso 1 1 calc R U . . .
C51 C 0.59111(19) 1.03261(13) 0.57346(10) 0.0245(6) Uani 1 1 d . . . . .
C52 C 0.6707(2) 1.09893(14) 0.43722(10) 0.0302(6) Uani 1 1 d . . . . .
C53 C 0.7399(2) 1.05592(14) 0.46972(10) 0.0286(6) Uani 1 1 d . . . . .
C54 C 0.8281(2) 1.03509(15) 0.45279(11) 0.0365(7) Uani 1 1 d . . . . .
H27 H 0.878017 1.008122 0.474428 0.044 Uiso 1 1 calc R U . . .
C55 C 0.8441(3) 1.05269(16) 0.40568(12) 0.0425(8) Uani 1 1 d . . . . .
H28 H 0.904109 1.037631 0.394959 0.051 Uiso 1 1 calc R U . . .
C56 C 0.7723(3) 1.09250(17) 0.37399(12) 0.0432(8) Uani 1 1 d . . . . .
H29 H 0.781759 1.103082 0.340933 0.052 Uiso 1 1 calc R U . . .
C57 C 0.6871(3) 1.11685(16) 0.39006(11) 0.0398(7) Uani 1 1 d . . . . .
H30 H 0.639699 1.145923 0.368734 0.048 Uiso 1 1 calc R U . . .
C58 C 0.4356(2) 1.10680(14) 0.54786(10) 0.0291(6) Uani 1 1 d . . . . .
C59 C 0.4923(2) 1.05853(13) 0.58186(10) 0.0283(6) Uani 1 1 d . . . . .
C60 C 0.4504(2) 1.03936(15) 0.62335(11) 0.0320(6) Uani 1 1 d . . . . .
H31 H 0.485189 1.006135 0.646445 0.038 Uiso 1 1 calc R U . . .
C61 C 0.3603(2) 1.06717(15) 0.63169(12) 0.0375(7) Uani 1 1 d . . . . .
H32 H 0.334099 1.053399 0.660356 0.045 Uiso 1 1 calc R U . . .
C62 C 0.3076(2) 1.11553(16) 0.59810(12) 0.0397(7) Uani 1 1 d . . . . .
H33 H 0.245613 1.134970 0.603900 0.048 Uiso 1 1 calc R U . . .
C63 C 0.3455(2) 1.13506(15) 0.55658(12) 0.0357(7) Uani 1 1 d . . . . .
H34 H 0.309564 1.168158 0.533723 0.043 Uiso 1 1 calc R U . . .
N2 N 0.81460(17) 0.92430(11) 0.63244(8) 0.0294(5) Uani 1 1 d . . . . .
C64 C 0.7995(2) 0.85201(13) 0.62620(9) 0.0242(6) Uani 1 1 d . . . . .
C65 C 0.7214(2) 0.82622(15) 0.58835(10) 0.0296(6) Uani 1 1 d . . . . .
H35 H 0.678092 0.857621 0.566997 0.036 Uiso 1 1 calc R U . . .
C66 C 0.7063(2) 0.75565(14) 0.58155(10) 0.0293(6) Uani 1 1 d . . . . .
H36 H 0.653054 0.739507 0.555404 0.035 Uiso 1 1 calc R U . . .
C67 C 0.7680(2) 0.70743(14) 0.61248(10) 0.0288(6) Uani 1 1 d . . . . .
C68 C 0.8451(2) 0.73387(13) 0.64954(10) 0.0272(6) Uani 1 1 d . . . . .
H37 H 0.887888 0.702188 0.670889 0.033 Uiso 1 1 calc R U . . .
C69 C 0.86341(19) 0.80482(13) 0.65726(10) 0.0248(6) Uani 1 1 d . . . . .
C70 C 0.7487(2) 0.63044(15) 0.60624(12) 0.0380(7) Uani 1 1 d . . . . .
H55 H 0.814079 0.605648 0.613260 0.057 Uiso 1 1 calc R U . . .
H56 H 0.713305 0.620743 0.571603 0.057 Uiso 1 1 calc R U . . .
H57 H 0.706252 0.615029 0.629827 0.057 Uiso 1 1 calc R U . . .
C71 C 0.9039(2) 0.95077(13) 0.66358(10) 0.0263(6) Uani 1 1 d . . . . .
C72 C 0.9249(2) 1.02172(14) 0.66405(11) 0.0333(7) Uani 1 1 d . . . . .
H38 H 0.878084 1.052178 0.643689 0.040 Uiso 1 1 calc R U . . .
C73 C 1.0130(2) 1.04809(14) 0.69382(12) 0.0381(7) Uani 1 1 d . . . . .
H39 H 1.025543 1.096503 0.693506 0.046 Uiso 1 1 calc R U . . .
C74 C 1.0841(2) 1.00510(15) 0.72442(11) 0.0359(7) Uani 1 1 d . . . . .
C75 C 1.0603(2) 0.93478(14) 0.72372(10) 0.0308(6) Uani 1 1 d . . . . .
H40 H 1.107037 0.904513 0.744294 0.037 Uiso 1 1 calc R U . . .
C76 C 0.9728(2) 0.90643(13) 0.69489(10) 0.0257(6) Uani 1 1 d . . . . .
C77 C 1.1805(3) 1.03366(17) 0.75610(14) 0.0529(9) Uani 1 1 d . . . . .
H58 H 1.187771 1.016565 0.790745 0.079 Uiso 1 1 calc R U . . .
H59 H 1.177168 1.084370 0.756072 0.079 Uiso 1 1 calc R U . . .
H60 H 1.239317 1.018701 0.742173 0.079 Uiso 1 1 calc R U . . .
C78 C 0.9503(2) 0.82908(13) 0.69953(9) 0.0256(6) Uani 1 1 d . . . . .
C79 C 0.92677(19) 0.81299(13) 0.75189(10) 0.0249(6) Uani 1 1 d . . . . .
C80 C 0.8503(2) 0.83978(15) 0.77332(11) 0.0334(7) Uani 1 1 d . . . . .
H41 H 0.803348 0.872403 0.755428 0.040 Uiso 1 1 calc R U . . .
C81 C 0.8421(2) 0.81864(16) 0.82163(11) 0.0382(7) Uani 1 1 d . . . . .
H42 H 0.789280 0.836783 0.836796 0.046 Uiso 1 1 calc R U . . .
C82 C 0.9111(2) 0.77105(16) 0.84760(11) 0.0413(8) Uani 1 1 d . . . . .
H43 H 0.905040 0.756846 0.880497 0.050 Uiso 1 1 calc R U . . .
C83 C 0.9885(2) 0.74408(15) 0.82622(11) 0.0372(7) Uani 1 1 d . . . . .
H44 H 1.035689 0.711764 0.844304 0.045 Uiso 1 1 calc R U . . .
C84 C 0.9965(2) 0.76475(13) 0.77805(10) 0.0279(6) Uani 1 1 d . . . . .
C85 C 1.0460(2) 0.78400(13) 0.70133(10) 0.0271(6) Uani 1 1 d . . . . .
C86 C 1.1046(2) 0.77703(14) 0.66503(10) 0.0318(6) Uani 1 1 d . . . . .
H45 H 1.087737 0.801755 0.634130 0.038 Uiso 1 1 calc R U . . .
C87 C 1.1892(2) 0.73300(16) 0.67449(12) 0.0404(7) Uani 1 1 d . . . . .
H46 H 1.230639 0.728115 0.649901 0.049 Uiso 1 1 calc R U . . .
C88 C 1.2135(2) 0.69643(17) 0.71919(12) 0.0440(8) Uani 1 1 d . . . . .
H47 H 1.271872 0.667123 0.725108 0.053 Uiso 1 1 calc R U . . .
C89 C 1.1538(2) 0.70197(16) 0.75553(12) 0.0407(7) Uani 1 1 d . . . . .
H48 H 1.169780 0.675830 0.785827 0.049 Uiso 1 1 calc R U . . .
C90 C 1.0701(2) 0.74654(13) 0.74680(10) 0.0289(6) Uani 1 1 d . . . . .
C91 C 0.9358(4) 0.9950(2) 0.88894(17) 0.0928(10) Uani 1 1 d D U . . .
H61 H 0.862443 0.981968 0.886353 0.122(19) Uiso 0.821(3) 1 calc R . P A 1
H62 H 0.871542 0.967090 0.880760 0.122(19) Uiso 0.179(3) 1 calc R . P A 2
Cl1 Cl 1.0132(2) 0.93341(11) 0.92646(9) 0.0926(6) Uani 0.821(3) 1 d D U P A 1
Cl2 Cl 0.95830(15) 1.07779(9) 0.92040(8) 0.0945(6) Uani 0.821(3) 1 d D U P A 1
Cl3 Cl 0.9617(2) 1.00039(16) 0.82858(8) 0.1207(8) Uani 0.821(3) 1 d D U P A 1
Cl4 Cl 1.0173(11) 0.9517(6) 0.9389(5) 0.0926(6) Uani 0.179(3) 1 d D U P A 2
Cl5 Cl 0.9003(7) 1.0769(4) 0.8923(4) 0.0945(6) Uani 0.179(3) 1 d D U P A 2
Cl6 Cl 1.0057(10) 0.9782(8) 0.8391(4) 0.1207(8) Uani 0.179(3) 1 d D U P A 2


_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
B1 O1 1.364(3) . ?
B1 O2 1.372(4) . ?
B1 C1 1.515(4) . ?
O1 C7 1.388(3) . ?
O2 C13 1.376(3) . ?
C1 C6 1.400(4) . ?
C1 C2 1.410(4) . ?
C2 C3 1.400(4) . ?
C2 C8 1.475(4) . ?
C3 C4 1.393(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.386(4) . ?
C4 N1 1.445(3) . ?
C5 C6 1.397(4) . ?
C5 H2 0.9500 . ?
C6 C14 1.477(4) . ?
C7 C12 1.384(4) . ?
C7 C8 1.410(4) . ?
C8 C9 1.406(4) . ?
C9 C10 1.373(4) . ?
C9 H3 0.9500 . ?
C10 C11 1.396(4) . ?
C10 H4 0.9500 . ?
C11 C12 1.369(4) . ?
C11 H5 0.9500 . ?
C12 H6 0.9500 . ?
C13 C18 1.387(4) . ?
C13 C14 1.417(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.382(4) . ?
C15 H7 0.9500 . ?
C16 C17 1.391(4) . ?
C16 H8 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H9 0.9500 . ?
C18 H10 0.9500 . ?
N1 C26 1.408(3) . ?
N1 C19 1.414(3) . ?
C19 C20 1.401(4) . ?
C19 C24 1.407(4) . ?
C20 C21 1.380(4) . ?
C20 H11 0.9500 . ?
C21 C22 1.399(4) . ?
C21 H12 0.9500 . ?
C22 C23 1.386(4) . ?
C22 C25 1.516(4) . ?
C23 C24 1.398(4) . ?
C23 H13 0.9500 . ?
C24 C33 1.532(4) . ?
C25 H49 0.9800 . ?
C25 H50 0.9800 . ?
C25 H51 0.9800 . ?
C26 C31 1.402(4) . ?
C26 C27 1.409(4) . ?
C27 C28 1.373(4) . ?
C27 H14 0.9500 . ?
C28 C29 1.400(4) . ?
C28 H15 0.9500 . ?
C29 C30 1.384(4) . ?
C29 C32 1.514(4) . ?
C30 C31 1.403(4) . ?
C30 H16 0.9500 . ?
C31 C33 1.532(4) . ?
C32 H52 0.9800 . ?
C32 H53 0.9800 . ?
C32 H54 0.9800 . ?
C33 C34 1.531(4) . ?
C33 C40 1.545(4) . ?
C34 C35 1.383(4) . ?
C34 C39 1.399(4) . ?
C35 C36 1.393(4) . ?
C35 H17 0.9500 . ?
C36 C37 1.396(4) . ?
C36 H18 0.9500 . ?
C37 C38 1.377(4) . ?
C37 H19 0.9500 . ?
C38 C39 1.393(4) . ?
C38 H20 0.9500 . ?
C39 C45 1.475(4) . ?
C40 C41 1.380(4) . ?
C40 C45 1.401(4) . ?
C41 C42 1.391(4) . ?
C41 H21 0.9500 . ?
C42 C43 1.392(4) . ?
C42 H22 0.9500 . ?
C43 C44 1.378(4) . ?
C43 H23 0.9500 . ?
C44 C45 1.393(4) . ?
C44 H24 0.9500 . ?
B2 O3 1.372(4) . ?
B2 O4 1.372(4) . ?
B2 C46 1.519(4) . ?
O3 C52 1.381(3) . ?
O4 C58 1.385(3) . ?
C46 C51 1.404(4) . ?
C46 C47 1.405(4) . ?
C47 C48 1.399(4) . ?
C47 C53 1.481(4) . ?
C48 C49 1.398(4) . ?
C48 H25 0.9500 . ?
C49 C50 1.378(4) . ?
C49 N2 1.448(3) . ?
C50 C51 1.403(4) . ?
C50 H26 0.9500 . ?
C51 C59 1.470(4) . ?
C52 C57 1.381(4) . ?
C52 C53 1.412(4) . ?
C53 C54 1.403(4) . ?
C54 C55 1.376(4) . ?
C54 H27 0.9500 . ?
C55 C56 1.385(5) . ?
C55 H28 0.9500 . ?
C56 C57 1.378(5) . ?
C56 H29 0.9500 . ?
C57 H30 0.9500 . ?
C58 C63 1.383(4) . ?
C58 C59 1.418(4) . ?
C59 C60 1.399(4) . ?
C60 C61 1.375(4) . ?
C60 H31 0.9500 . ?
C61 C62 1.392(4) . ?
C61 H32 0.9500 . ?
C62 C63 1.373(4) . ?
C62 H33 0.9500 . ?
C63 H34 0.9500 . ?
N2 C71 1.412(3) . ?
N2 C64 1.416(3) . ?
C64 C65 1.399(4) . ?
C64 C69 1.407(4) . ?
C65 C66 1.384(4) . ?
C65 H35 0.9500 . ?
C66 C67 1.404(4) . ?
C66 H36 0.9500 . ?
C67 C68 1.384(4) . ?
C67 C70 1.512(4) . ?
C68 C69 1.400(4) . ?
C68 H37 0.9500 . ?
C69 C78 1.532(4) . ?
C70 H55 0.9800 . ?
C70 H56 0.9800 . ?
C70 H57 0.9800 . ?
C71 C72 1.398(4) . ?
C71 C76 1.409(4) . ?
C72 C73 1.383(4) . ?
C72 H38 0.9500 . ?
C73 C74 1.401(4) . ?
C73 H39 0.9500 . ?
C74 C75 1.394(4) . ?
C74 C77 1.501(4) . ?
C75 C76 1.382(4) . ?
C75 H40 0.9500 . ?
C76 C78 1.533(4) . ?
C77 H58 0.9800 . ?
C77 H59 0.9800 . ?
C77 H60 0.9800 . ?
C78 C85 1.538(4) . ?
C78 C79 1.542(4) . ?
C79 C80 1.372(4) . ?
C79 C84 1.405(4) . ?
C80 C81 1.394(4) . ?
C80 H41 0.9500 . ?
C81 C82 1.389(4) . ?
C81 H42 0.9500 . ?
C82 C83 1.382(4) . ?
C82 H43 0.9500 . ?
C83 C84 1.387(4) . ?
C83 H44 0.9500 . ?
C84 C90 1.460(4) . ?
C85 C86 1.379(4) . ?
C85 C90 1.408(4) . ?
C86 C87 1.396(4) . ?
C86 H45 0.9500 . ?
C87 C88 1.382(4) . ?
C87 H46 0.9500 . ?
C88 C89 1.387(4) . ?
C88 H47 0.9500 . ?
C89 C90 1.393(4) . ?
C89 H48 0.9500 . ?
C91 Cl5 1.658(7) . ?
C91 Cl3 1.738(5) . ?
C91 Cl1 1.759(5) . ?
C91 Cl4 1.767(9) . ?
C91 Cl2 1.808(5) . ?
C91 Cl6 1.815(9) . ?
C91 H61 1.0000 . ?
C91 H62 1.0000 . ?

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
O1 B1 O2 116.7(2) . . ?
O1 B1 C1 121.8(2) . . ?
O2 B1 C1 121.4(2) . . ?
B1 O1 C7 118.9(2) . . ?
B1 O2 C13 119.5(2) . . ?
C6 C1 C2 122.4(2) . . ?
C6 C1 B1 118.7(2) . . ?
C2 C1 B1 118.8(2) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C8 124.9(2) . . ?
C1 C2 C8 117.0(2) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H1 120.3 . . ?
C2 C3 H1 120.3 . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 N1 119.2(2) . . ?
C3 C4 N1 118.9(2) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H2 120.0 . . ?
C6 C5 H2 120.0 . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 C14 124.3(2) . . ?
C1 C6 C14 117.6(2) . . ?
C12 C7 O1 115.4(2) . . ?
C12 C7 C8 121.9(3) . . ?
O1 C7 C8 122.8(2) . . ?
C9 C8 C7 116.5(2) . . ?
C9 C8 C2 122.8(2) . . ?
C7 C8 C2 120.7(2) . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H3 119.2 . . ?
C8 C9 H3 119.2 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H4 120.0 . . ?
C11 C10 H4 120.0 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H5 119.9 . . ?
C10 C11 H5 119.9 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H6 120.1 . . ?
C7 C12 H6 120.1 . . ?
O2 C13 C18 116.0(2) . . ?
O2 C13 C14 122.6(2) . . ?
C18 C13 C14 121.4(3) . . ?
C15 C14 C13 116.6(2) . . ?
C15 C14 C6 123.2(2) . . ?
C13 C14 C6 120.2(2) . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H7 118.9 . . ?
C14 C15 H7 118.9 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H8 120.2 . . ?
C17 C16 H8 120.2 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H9 120.0 . . ?
C16 C17 H9 120.0 . . ?
C17 C18 C13 119.9(3) . . ?
C17 C18 H10 120.0 . . ?
C13 C18 H10 120.0 . . ?
C26 N1 C19 120.8(2) . . ?
C26 N1 C4 118.7(2) . . ?
C19 N1 C4 118.6(2) . . ?
C20 C19 C24 118.7(2) . . ?
C20 C19 N1 120.6(2) . . ?
C24 C19 N1 120.7(2) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H11 119.4 . . ?
C19 C20 H11 119.4 . . ?
C20 C21 C22 121.4(3) . . ?
C20 C21 H12 119.3 . . ?
C22 C21 H12 119.3 . . ?
C23 C22 C21 116.6(3) . . ?
C23 C22 C25 122.7(3) . . ?
C21 C22 C25 120.7(3) . . ?
C22 C23 C24 123.8(3) . . ?
C22 C23 H13 118.1 . . ?
C24 C23 H13 118.1 . . ?
C23 C24 C19 118.3(2) . . ?
C23 C24 C33 119.6(2) . . ?
C19 C24 C33 122.1(2) . . ?
C22 C25 H49 109.5 . . ?
C22 C25 H50 109.5 . . ?
H49 C25 H50 109.5 . . ?
C22 C25 H51 109.5 . . ?
H49 C25 H51 109.5 . . ?
H50 C25 H51 109.5 . . ?
C31 C26 N1 120.9(2) . . ?
C31 C26 C27 118.6(2) . . ?
N1 C26 C27 120.4(2) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H14 119.4 . . ?
C26 C27 H14 119.4 . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H15 119.5 . . ?
C29 C28 H15 119.4 . . ?
C30 C29 C28 117.6(2) . . ?
C30 C29 C32 121.9(2) . . ?
C28 C29 C32 120.5(2) . . ?
C29 C30 C31 122.8(2) . . ?
C29 C30 H16 118.6 . . ?
C31 C30 H16 118.6 . . ?
C26 C31 C30 118.6(2) . . ?
C26 C31 C33 122.2(2) . . ?
C30 C31 C33 119.1(2) . . ?
C29 C32 H52 109.5 . . ?
C29 C32 H53 109.5 . . ?
H52 C32 H53 109.5 . . ?
C29 C32 H54 109.5 . . ?
H52 C32 H54 109.5 . . ?
H53 C32 H54 109.5 . . ?
C34 C33 C31 111.3(2) . . ?
C34 C33 C24 109.9(2) . . ?
C31 C33 C24 111.5(2) . . ?
C34 C33 C40 100.2(2) . . ?
C31 C33 C40 112.1(2) . . ?
C24 C33 C40 111.3(2) . . ?
C35 C34 C39 121.0(2) . . ?
C35 C34 C33 127.4(2) . . ?
C39 C34 C33 111.6(2) . . ?
C34 C35 C36 118.5(3) . . ?
C34 C35 H17 120.7 . . ?
C36 C35 H17 120.7 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H18 119.8 . . ?
C37 C36 H18 119.8 . . ?
C38 C37 C36 121.1(3) . . ?
C38 C37 H19 119.4 . . ?
C36 C37 H19 119.4 . . ?
C37 C38 C39 118.8(3) . . ?
C37 C38 H20 120.6 . . ?
C39 C38 H20 120.6 . . ?
C38 C39 C34 120.1(3) . . ?
C38 C39 C45 131.2(2) . . ?
C34 C39 C45 108.6(2) . . ?
C41 C40 C45 120.2(2) . . ?
C41 C40 C33 128.6(2) . . ?
C45 C40 C33 111.3(2) . . ?
C40 C41 C42 118.7(3) . . ?
C40 C41 H21 120.7 . . ?
C42 C41 H21 120.7 . . ?
C41 C42 C43 121.3(3) . . ?
C41 C42 H22 119.4 . . ?
C43 C42 H22 119.4 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H23 119.9 . . ?
C42 C43 H23 119.9 . . ?
C43 C44 C45 118.9(3) . . ?
C43 C44 H24 120.6 . . ?
C45 C44 H24 120.6 . . ?
C44 C45 C40 120.8(3) . . ?
C44 C45 C39 131.0(3) . . ?
C40 C45 C39 108.2(2) . . ?
O3 B2 O4 117.3(2) . . ?
O3 B2 C46 121.4(3) . . ?
O4 B2 C46 121.3(3) . . ?
B2 O3 C52 118.9(2) . . ?
B2 O4 C58 119.3(2) . . ?
C51 C46 C47 122.1(2) . . ?
C51 C46 B2 118.6(2) . . ?
C47 C46 B2 119.2(2) . . ?
C48 C47 C46 118.6(2) . . ?
C48 C47 C53 124.8(2) . . ?
C46 C47 C53 116.7(2) . . ?
C49 C48 C47 119.4(2) . . ?
C49 C48 H25 120.3 . . ?
C47 C48 H25 120.3 . . ?
C50 C49 C48 121.5(2) . . ?
C50 C49 N2 119.0(2) . . ?
C48 C49 N2 119.5(2) . . ?
C49 C50 C51 120.5(2) . . ?
C49 C50 H26 119.7 . . ?
C51 C50 H26 119.7 . . ?
C50 C51 C46 117.8(2) . . ?
C50 C51 C59 124.3(2) . . ?
C46 C51 C59 117.9(2) . . ?
C57 C52 O3 115.8(3) . . ?
C57 C52 C53 121.2(3) . . ?
O3 C52 C53 122.9(2) . . ?
C54 C53 C52 116.9(3) . . ?
C54 C53 C47 122.4(3) . . ?
C52 C53 C47 120.6(2) . . ?
C55 C54 C53 121.7(3) . . ?
C55 C54 H27 119.1 . . ?
C53 C54 H27 119.1 . . ?
C54 C55 C56 119.6(3) . . ?
C54 C55 H28 120.2 . . ?
C56 C55 H28 120.2 . . ?
C57 C56 C55 120.5(3) . . ?
C57 C56 H29 119.8 . . ?
C55 C56 H29 119.8 . . ?
C56 C57 C52 119.9(3) . . ?
C56 C57 H30 120.1 . . ?
C52 C57 H30 120.1 . . ?
C63 C58 O4 116.2(2) . . ?
C63 C58 C59 121.2(3) . . ?
O4 C58 C59 122.6(2) . . ?
C60 C59 C58 116.6(3) . . ?
C60 C59 C51 123.2(3) . . ?
C58 C59 C51 120.2(2) . . ?
C61 C60 C59 122.0(3) . . ?
C61 C60 H31 119.0 . . ?
C59 C60 H31 119.0 . . ?
C60 C61 C62 119.9(3) . . ?
C60 C61 H32 120.0 . . ?
C62 C61 H32 120.0 . . ?
C63 C62 C61 119.9(3) . . ?
C63 C62 H33 120.1 . . ?
C61 C62 H33 120.1 . . ?
C62 C63 C58 120.3(3) . . ?
C62 C63 H34 119.8 . . ?
C58 C63 H34 119.8 . . ?
C71 N2 C64 120.8(2) . . ?
C71 N2 C49 119.7(2) . . ?
C64 N2 C49 117.9(2) . . ?
C65 C64 C69 118.8(2) . . ?
C65 C64 N2 120.4(2) . . ?
C69 C64 N2 120.8(2) . . ?
C66 C65 C64 121.0(3) . . ?
C66 C65 H35 119.5 . . ?
C64 C65 H35 119.5 . . ?
C65 C66 C67 121.4(3) . . ?
C65 C66 H36 119.3 . . ?
C67 C66 H36 119.3 . . ?
C68 C67 C66 116.8(2) . . ?
C68 C67 C70 121.9(3) . . ?
C66 C67 C70 121.3(2) . . ?
C67 C68 C69 123.5(2) . . ?
C67 C68 H37 118.3 . . ?
C69 C68 H37 118.3 . . ?
C68 C69 C64 118.5(2) . . ?
C68 C69 C78 119.6(2) . . ?
C64 C69 C78 121.8(2) . . ?
C67 C70 H55 109.5 . . ?
C67 C70 H56 109.5 . . ?
H55 C70 H56 109.5 . . ?
C67 C70 H57 109.5 . . ?
H55 C70 H57 109.5 . . ?
H56 C70 H57 109.5 . . ?
C72 C71 C76 119.0(2) . . ?
C72 C71 N2 120.3(2) . . ?
C76 C71 N2 120.7(2) . . ?
C73 C72 C71 120.8(3) . . ?
C73 C72 H38 119.6 . . ?
C71 C72 H38 119.6 . . ?
C72 C73 C74 121.6(3) . . ?
C72 C73 H39 119.2 . . ?
C74 C73 H39 119.2 . . ?
C75 C74 C73 116.3(3) . . ?
C75 C74 C77 122.2(3) . . ?
C73 C74 C77 121.5(3) . . ?
C76 C75 C74 123.9(3) . . ?
C76 C75 H40 118.0 . . ?
C74 C75 H40 118.0 . . ?
C75 C76 C71 118.4(2) . . ?
C75 C76 C78 119.8(2) . . ?
C71 C76 C78 121.8(2) . . ?
C74 C77 H58 109.5 . . ?
C74 C77 H59 109.5 . . ?
H58 C77 H59 109.5 . . ?
C74 C77 H60 109.5 . . ?
H58 C77 H60 109.5 . . ?
H59 C77 H60 109.5 . . ?
C69 C78 C76 111.6(2) . . ?
C69 C78 C85 110.6(2) . . ?
C76 C78 C85 112.3(2) . . ?
C69 C78 C79 111.2(2) . . ?
C76 C78 C79 110.5(2) . . ?
C85 C78 C79 100.2(2) . . ?
C80 C79 C84 120.8(3) . . ?
C80 C79 C78 128.1(2) . . ?
C84 C79 C78 111.1(2) . . ?
C79 C80 C81 119.3(3) . . ?
C79 C80 H41 120.3 . . ?
C81 C80 H41 120.3 . . ?
C82 C81 C80 120.0(3) . . ?
C82 C81 H42 120.0 . . ?
C80 C81 H42 120.0 . . ?
C83 C82 C81 120.9(3) . . ?
C83 C82 H43 119.6 . . ?
C81 C82 H43 119.6 . . ?
C82 C83 C84 119.2(3) . . ?
C82 C83 H44 120.4 . . ?
C84 C83 H44 120.4 . . ?
C83 C84 C79 119.8(3) . . ?
C83 C84 C90 131.4(3) . . ?
C79 C84 C90 108.8(2) . . ?
C86 C85 C90 120.6(2) . . ?
C86 C85 C78 128.2(2) . . ?
C90 C85 C78 111.3(2) . . ?
C85 C86 C87 118.8(3) . . ?
C85 C86 H45 120.6 . . ?
C87 C86 H45 120.6 . . ?
C88 C87 C86 120.8(3) . . ?
C88 C87 H46 119.6 . . ?
C86 C87 H46 119.6 . . ?
C87 C88 C89 120.9(3) . . ?
C87 C88 H47 119.6 . . ?
C89 C88 H47 119.6 . . ?
C88 C89 C90 118.8(3) . . ?
C88 C89 H48 120.6 . . ?
C90 C89 H48 120.6 . . ?
C89 C90 C85 120.1(3) . . ?
C89 C90 C84 131.3(3) . . ?
C85 C90 C84 108.6(2) . . ?
Cl3 C91 Cl1 112.3(3) . . ?
Cl5 C91 Cl4 123.3(6) . . ?
Cl3 C91 Cl2 110.1(3) . . ?
Cl1 C91 Cl2 107.6(3) . . ?
Cl5 C91 Cl6 114.0(6) . . ?
Cl4 C91 Cl6 98.8(7) . . ?
Cl3 C91 H61 108.9 . . ?
Cl1 C91 H61 108.9 . . ?
Cl2 C91 H61 108.9 . . ?
Cl5 C91 H62 106.5 . . ?
Cl4 C91 H62 106.5 . . ?
Cl6 C91 H62 106.5 . . ?

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
O2 B1 O1 C7 -179.0(2) . . . . ?
C1 B1 O1 C7 -1.0(4) . . . . ?
O1 B1 O2 C13 176.4(2) . . . . ?
C1 B1 O2 C13 -1.6(4) . . . . ?
O1 B1 C1 C6 -177.0(2) . . . . ?
O2 B1 C1 C6 0.9(4) . . . . ?
O1 B1 C1 C2 2.0(4) . . . . ?
O2 B1 C1 C2 179.8(2) . . . . ?
C6 C1 C2 C3 -1.7(4) . . . . ?
B1 C1 C2 C3 179.4(2) . . . . ?
C6 C1 C2 C8 177.1(2) . . . . ?
B1 C1 C2 C8 -1.8(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C8 C2 C3 C4 -178.3(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 N1 -179.9(2) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
N1 C4 C5 C6 -179.6(2) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C4 C5 C6 C14 178.7(2) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
B1 C1 C6 C5 -179.0(2) . . . . ?
C2 C1 C6 C14 -177.8(2) . . . . ?
B1 C1 C6 C14 1.1(4) . . . . ?
B1 O1 C7 C12 179.9(2) . . . . ?
B1 O1 C7 C8 0.1(4) . . . . ?
C12 C7 C8 C9 -1.2(4) . . . . ?
O1 C7 C8 C9 178.6(2) . . . . ?
C12 C7 C8 C2 -179.8(2) . . . . ?
O1 C7 C8 C2 0.0(4) . . . . ?
C3 C2 C8 C9 1.1(4) . . . . ?
C1 C2 C8 C9 -177.5(2) . . . . ?
C3 C2 C8 C7 179.6(2) . . . . ?
C1 C2 C8 C7 1.0(4) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C2 C8 C9 C10 178.3(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C7 -1.4(4) . . . . ?
O1 C7 C12 C11 -177.8(2) . . . . ?
C8 C7 C12 C11 2.0(4) . . . . ?
B1 O2 C13 C18 -179.1(2) . . . . ?
B1 O2 C13 C14 0.2(4) . . . . ?
O2 C13 C14 C15 -178.5(2) . . . . ?
C18 C13 C14 C15 0.7(4) . . . . ?
O2 C13 C14 C6 1.9(4) . . . . ?
C18 C13 C14 C6 -178.9(2) . . . . ?
C5 C6 C14 C15 -2.0(4) . . . . ?
C1 C6 C14 C15 177.9(2) . . . . ?
C5 C6 C14 C13 177.6(2) . . . . ?
C1 C6 C14 C13 -2.5(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C6 C14 C15 C16 179.1(3) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
O2 C13 C18 C17 179.1(2) . . . . ?
C14 C13 C18 C17 -0.2(4) . . . . ?
C5 C4 N1 C26 -87.5(3) . . . . ?
C3 C4 N1 C26 93.0(3) . . . . ?
C5 C4 N1 C19 77.1(3) . . . . ?
C3 C4 N1 C19 -102.4(3) . . . . ?
C26 N1 C19 C20 170.1(3) . . . . ?
C4 N1 C19 C20 5.9(4) . . . . ?
C26 N1 C19 C24 -10.0(4) . . . . ?
C4 N1 C19 C24 -174.3(2) . . . . ?
C24 C19 C20 C21 -0.2(4) . . . . ?
N1 C19 C20 C21 179.7(3) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C20 C21 C22 C25 -178.4(3) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C25 C22 C23 C24 178.3(3) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C22 C23 C24 C33 -178.5(2) . . . . ?
C20 C19 C24 C23 0.1(4) . . . . ?
N1 C19 C24 C23 -179.7(2) . . . . ?
C20 C19 C24 C33 179.0(2) . . . . ?
N1 C19 C24 C33 -0.9(4) . . . . ?
C19 N1 C26 C31 10.3(4) . . . . ?
C4 N1 C26 C31 174.5(2) . . . . ?
C19 N1 C26 C27 -170.0(2) . . . . ?
C4 N1 C26 C27 -5.8(4) . . . . ?
C31 C26 C27 C28 1.6(4) . . . . ?
N1 C26 C27 C28 -178.0(2) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C27 C28 C29 C32 176.2(3) . . . . ?
C28 C29 C30 C31 1.2(4) . . . . ?
C32 C29 C30 C31 -175.7(2) . . . . ?
N1 C26 C31 C30 178.6(2) . . . . ?
C27 C26 C31 C30 -1.1(4) . . . . ?
N1 C26 C31 C33 0.4(4) . . . . ?
C27 C26 C31 C33 -179.3(2) . . . . ?
C29 C30 C31 C26 -0.3(4) . . . . ?
C29 C30 C31 C33 177.9(2) . . . . ?
C26 C31 C33 C34 -133.1(3) . . . . ?
C30 C31 C33 C34 48.7(3) . . . . ?
C26 C31 C33 C24 -9.9(3) . . . . ?
C30 C31 C33 C24 171.9(2) . . . . ?
C26 C31 C33 C40 115.6(3) . . . . ?
C30 C31 C33 C40 -62.6(3) . . . . ?
C23 C24 C33 C34 -47.1(3) . . . . ?
C19 C24 C33 C34 134.1(3) . . . . ?
C23 C24 C33 C31 -171.0(2) . . . . ?
C19 C24 C33 C31 10.1(3) . . . . ?
C23 C24 C33 C40 63.0(3) . . . . ?
C19 C24 C33 C40 -115.8(3) . . . . ?
C31 C33 C34 C35 59.9(3) . . . . ?
C24 C33 C34 C35 -64.2(3) . . . . ?
C40 C33 C34 C35 178.6(2) . . . . ?
C31 C33 C34 C39 -120.0(2) . . . . ?
C24 C33 C34 C39 115.9(2) . . . . ?
C40 C33 C34 C39 -1.3(3) . . . . ?
C39 C34 C35 C36 -1.4(4) . . . . ?
C33 C34 C35 C36 178.8(2) . . . . ?
C34 C35 C36 C37 -0.9(4) . . . . ?
C35 C36 C37 C38 1.8(4) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C37 C38 C39 C34 -2.0(4) . . . . ?
C37 C38 C39 C45 179.3(3) . . . . ?
C35 C34 C39 C38 2.8(4) . . . . ?
C33 C34 C39 C38 -177.3(2) . . . . ?
C35 C34 C39 C45 -178.2(2) . . . . ?
C33 C34 C39 C45 1.7(3) . . . . ?
C34 C33 C40 C41 -179.3(3) . . . . ?
C31 C33 C40 C41 -61.2(3) . . . . ?
C24 C33 C40 C41 64.5(3) . . . . ?
C34 C33 C40 C45 0.4(3) . . . . ?
C31 C33 C40 C45 118.5(2) . . . . ?
C24 C33 C40 C45 -115.8(2) . . . . ?
C45 C40 C41 C42 -1.3(4) . . . . ?
C33 C40 C41 C42 178.4(2) . . . . ?
C40 C41 C42 C43 0.8(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C43 C44 C45 C40 0.3(4) . . . . ?
C43 C44 C45 C39 -179.1(3) . . . . ?
C41 C40 C45 C44 0.7(4) . . . . ?
C33 C40 C45 C44 -179.0(2) . . . . ?
C41 C40 C45 C39 -179.7(2) . . . . ?
C33 C40 C45 C39 0.5(3) . . . . ?
C38 C39 C45 C44 -3.1(5) . . . . ?
C34 C39 C45 C44 178.1(3) . . . . ?
C38 C39 C45 C40 177.5(3) . . . . ?
C34 C39 C45 C40 -1.4(3) . . . . ?
O4 B2 O3 C52 179.6(2) . . . . ?
C46 B2 O3 C52 1.5(4) . . . . ?
O3 B2 O4 C58 177.7(2) . . . . ?
C46 B2 O4 C58 -4.1(4) . . . . ?
O3 B2 C46 C51 -178.8(2) . . . . ?
O4 B2 C46 C51 3.1(4) . . . . ?
O3 B2 C46 C47 3.4(4) . . . . ?
O4 B2 C46 C47 -174.7(2) . . . . ?
C51 C46 C47 C48 -1.3(4) . . . . ?
B2 C46 C47 C48 176.5(2) . . . . ?
C51 C46 C47 C53 177.3(2) . . . . ?
B2 C46 C47 C53 -4.8(4) . . . . ?
C46 C47 C48 C49 1.0(4) . . . . ?
C53 C47 C48 C49 -177.5(2) . . . . ?
C47 C48 C49 C50 -0.5(4) . . . . ?
C47 C48 C49 N2 177.9(2) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
N2 C49 C50 C51 -178.1(2) . . . . ?
C49 C50 C51 C46 -0.6(4) . . . . ?
C49 C50 C51 C59 -178.2(2) . . . . ?
C47 C46 C51 C50 1.1(4) . . . . ?
B2 C46 C51 C50 -176.7(2) . . . . ?
C47 C46 C51 C59 178.8(2) . . . . ?
B2 C46 C51 C59 1.0(4) . . . . ?
B2 O3 C52 C57 173.6(2) . . . . ?
B2 O3 C52 C53 -4.6(4) . . . . ?
C57 C52 C53 C54 2.9(4) . . . . ?
O3 C52 C53 C54 -179.0(2) . . . . ?
C57 C52 C53 C47 -175.2(3) . . . . ?
O3 C52 C53 C47 2.9(4) . . . . ?
C48 C47 C53 C54 2.6(4) . . . . ?
C46 C47 C53 C54 -175.9(2) . . . . ?
C48 C47 C53 C52 -179.4(2) . . . . ?
C46 C47 C53 C52 2.0(4) . . . . ?
C52 C53 C54 C55 -3.2(4) . . . . ?
C47 C53 C54 C55 174.8(3) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
C54 C55 C56 C57 2.6(5) . . . . ?
C55 C56 C57 C52 -3.0(5) . . . . ?
O3 C52 C57 C56 -178.1(3) . . . . ?
C53 C52 C57 C56 0.1(4) . . . . ?
B2 O4 C58 C63 -179.6(2) . . . . ?
B2 O4 C58 C59 0.9(4) . . . . ?
C63 C58 C59 C60 2.2(4) . . . . ?
O4 C58 C59 C60 -178.4(2) . . . . ?
C63 C58 C59 C51 -176.1(2) . . . . ?
O4 C58 C59 C51 3.3(4) . . . . ?
C50 C51 C59 C60 -4.7(4) . . . . ?
C46 C51 C59 C60 177.7(2) . . . . ?
C50 C51 C59 C58 173.5(2) . . . . ?
C46 C51 C59 C58 -4.1(4) . . . . ?
C58 C59 C60 C61 -1.8(4) . . . . ?
C51 C59 C60 C61 176.5(3) . . . . ?
C59 C60 C61 C62 0.5(4) . . . . ?
C60 C61 C62 C63 0.3(4) . . . . ?
C61 C62 C63 C58 0.2(4) . . . . ?
O4 C58 C63 C62 179.1(2) . . . . ?
C59 C58 C63 C62 -1.5(4) . . . . ?
C50 C49 N2 C71 -107.0(3) . . . . ?
C48 C49 N2 C71 74.5(3) . . . . ?
C50 C49 N2 C64 87.6(3) . . . . ?
C48 C49 N2 C64 -90.9(3) . . . . ?
C71 N2 C64 C65 -167.8(2) . . . . ?
C49 N2 C64 C65 -2.6(4) . . . . ?
C71 N2 C64 C69 11.2(4) . . . . ?
C49 N2 C64 C69 176.4(2) . . . . ?
C69 C64 C65 C66 0.5(4) . . . . ?
N2 C64 C65 C66 179.5(2) . . . . ?
C64 C65 C66 C67 0.5(4) . . . . ?
C65 C66 C67 C68 -0.8(4) . . . . ?
C65 C66 C67 C70 177.6(3) . . . . ?
C66 C67 C68 C69 0.1(4) . . . . ?
C70 C67 C68 C69 -178.3(3) . . . . ?
C67 C68 C69 C64 0.8(4) . . . . ?
C67 C68 C69 C78 179.6(2) . . . . ?
C65 C64 C69 C68 -1.1(4) . . . . ?
N2 C64 C69 C68 179.9(2) . . . . ?
C65 C64 C69 C78 -179.9(2) . . . . ?
N2 C64 C69 C78 1.1(4) . . . . ?
C64 N2 C71 C72 171.1(3) . . . . ?
C49 N2 C71 C72 6.1(4) . . . . ?
C64 N2 C71 C76 -9.4(4) . . . . ?
C49 N2 C71 C76 -174.4(2) . . . . ?
C76 C71 C72 C73 1.5(4) . . . . ?
N2 C71 C72 C73 -179.0(3) . . . . ?
C71 C72 C73 C74 0.0(5) . . . . ?
C72 C73 C74 C75 -0.9(5) . . . . ?
C72 C73 C74 C77 179.0(3) . . . . ?
C73 C74 C75 C76 0.4(5) . . . . ?
C77 C74 C75 C76 -179.6(3) . . . . ?
C74 C75 C76 C71 1.1(4) . . . . ?
C74 C75 C76 C78 -175.9(3) . . . . ?
C72 C71 C76 C75 -2.0(4) . . . . ?
N2 C71 C76 C75 178.5(2) . . . . ?
C72 C71 C76 C78 174.9(3) . . . . ?
N2 C71 C76 C78 -4.6(4) . . . . ?
C68 C69 C78 C76 167.9(2) . . . . ?
C64 C69 C78 C76 -13.3(3) . . . . ?
C68 C69 C78 C85 42.1(3) . . . . ?
C64 C69 C78 C85 -139.1(2) . . . . ?
C68 C69 C78 C79 -68.2(3) . . . . ?
C64 C69 C78 C79 110.6(3) . . . . ?
C75 C76 C78 C69 -168.0(2) . . . . ?
C71 C76 C78 C69 15.0(3) . . . . ?
C75 C76 C78 C85 -43.2(3) . . . . ?
C71 C76 C78 C85 139.8(3) . . . . ?
C75 C76 C78 C79 67.7(3) . . . . ?
C71 C76 C78 C79 -109.2(3) . . . . ?
C69 C78 C79 C80 -65.1(3) . . . . ?
C76 C78 C79 C80 59.4(3) . . . . ?
C85 C78 C79 C80 178.0(3) . . . . ?
C69 C78 C79 C84 115.2(2) . . . . ?
C76 C78 C79 C84 -120.3(2) . . . . ?
C85 C78 C79 C84 -1.6(3) . . . . ?
C84 C79 C80 C81 0.0(4) . . . . ?
C78 C79 C80 C81 -179.7(3) . . . . ?
C79 C80 C81 C82 0.2(4) . . . . ?
C80 C81 C82 C83 0.1(5) . . . . ?
C81 C82 C83 C84 -0.4(5) . . . . ?
C82 C83 C84 C79 0.5(4) . . . . ?
C82 C83 C84 C90 178.6(3) . . . . ?
C80 C79 C84 C83 -0.3(4) . . . . ?
C78 C79 C84 C83 179.4(2) . . . . ?
C80 C79 C84 C90 -178.8(2) . . . . ?
C78 C79 C84 C90 0.9(3) . . . . ?
C69 C78 C85 C86 63.7(3) . . . . ?
C76 C78 C85 C86 -61.6(4) . . . . ?
C79 C78 C85 C86 -178.9(3) . . . . ?
C69 C78 C85 C90 -115.5(2) . . . . ?
C76 C78 C85 C90 119.1(2) . . . . ?
C79 C78 C85 C90 1.9(3) . . . . ?
C90 C85 C86 C87 -1.0(4) . . . . ?
C78 C85 C86 C87 179.8(3) . . . . ?
C85 C86 C87 C88 0.6(4) . . . . ?
C86 C87 C88 C89 0.7(5) . . . . ?
C87 C88 C89 C90 -1.6(5) . . . . ?
C88 C89 C90 C85 1.3(4) . . . . ?
C88 C89 C90 C84 -177.7(3) . . . . ?
C86 C85 C90 C89 0.0(4) . . . . ?
C78 C85 C90 C89 179.3(2) . . . . ?
C86 C85 C90 C84 179.2(2) . . . . ?
C78 C85 C90 C84 -1.5(3) . . . . ?
C83 C84 C90 C89 1.2(5) . . . . ?
C79 C84 C90 C89 179.4(3) . . . . ?
C83 C84 C90 C85 -177.9(3) . . . . ?
C79 C84 C90 C85 0.3(3) . . . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1873222'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H30 B N S2'
_chemical_formula_weight         659.63

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.425(5)
_cell_length_b                   28.656(14)
_cell_length_c                   12.602(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.554(6)
_cell_angle_gamma                90
_cell_volume                     3322(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    159(2)
_cell_measurement_reflns_used    6039
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      30.3

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.196
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Absorption correction given as Multi-scan
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      159(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            27061
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.631
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5828
_reflns_number_gt                4215
_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       
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_structure_solution    'SHELXT-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0573P)²+1.5679P] 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         5828
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
B1 B 0.5412(4) 0.51569(11) 0.2875(3) 0.0321(8) Uani 1 1 d . . . . .
S1 S 0.69974(9) 0.48305(3) 0.35054(7) 0.0413(2) Uani 1 1 d . . . . .
S2 S 0.47918(9) 0.50217(3) 0.14653(7) 0.0387(2) Uani 1 1 d . . . . .
C1 C 0.4780(3) 0.55534(9) 0.3431(2) 0.0261(6) Uani 1 1 d . . . . .
C2 C 0.5502(3) 0.56999(9) 0.4498(2) 0.0271(6) Uani 1 1 d . . . . .
C3 C 0.5105(3) 0.61248(10) 0.4892(2) 0.0293(7) Uani 1 1 d . . . . .
H1 H 0.558541 0.622710 0.559559 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4022(3) 0.64000(9) 0.4277(2) 0.0257(6) Uani 1 1 d . . . . .
C5 C 0.3252(3) 0.62456(9) 0.3279(2) 0.0272(7) Uani 1 1 d . . . . .
H2 H 0.248236 0.643037 0.287882 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3594(3) 0.58194(9) 0.2851(2) 0.0257(6) Uani 1 1 d . . . . .
C7 C 0.7418(3) 0.50524(10) 0.4828(3) 0.0337(7) Uani 1 1 d . . . . .
C8 C 0.6687(3) 0.54273(10) 0.5198(2) 0.0313(7) Uani 1 1 d . . . . .
C9 C 0.7134(3) 0.55415(11) 0.6304(3) 0.0391(8) Uani 1 1 d . . . . .
H3 H 0.663288 0.578270 0.658845 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8266(4) 0.53198(12) 0.6996(3) 0.0464(9) Uani 1 1 d . . . . .
H4 H 0.852800 0.540834 0.773981 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9023(4) 0.49660(12) 0.6604(3) 0.0441(9) Uani 1 1 d . . . . .
H5 H 0.982990 0.481945 0.706766 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8588(3) 0.48329(11) 0.5543(3) 0.0403(8) Uani 1 1 d . . . . .
H6 H 0.908662 0.458555 0.527812 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3174(3) 0.53426(11) 0.1103(3) 0.0350(7) Uani 1 1 d . . . . .
C14 C 0.2702(3) 0.56687(10) 0.1792(2) 0.0293(7) Uani 1 1 d . . . . .
C15 C 0.1295(3) 0.58484(11) 0.1420(3) 0.0370(8) Uani 1 1 d . . . . .
H7 H 0.090718 0.604971 0.188481 0.044 Uiso 1 1 calc R U . . .
N1 N 0.3707(2) 0.68496(7) 0.46784(19) 0.0263(5) Uani 1 1 d . . . . .
C16 C 0.0459(4) 0.57457(13) 0.0417(3) 0.0516(10) Uani 1 1 d . . . . .
H8 H -0.048669 0.587479 0.019186 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1017(4) 0.54479(16) -0.0273(3) 0.0697(13) Uani 1 1 d . . . . .
H9 H 0.047164 0.538745 -0.098730 0.084 Uiso 1 1 calc R U . . .
C18 C 0.2351(4) 0.52437(13) 0.0083(3) 0.0564(11) Uani 1 1 d . . . . .
H10 H 0.271118 0.503237 -0.037597 0.068 Uiso 1 1 calc R U . . .
C19 C 0.2676(3) 0.68664(9) 0.5348(2) 0.0241(6) Uani 1 1 d . . . . .
C20 C 0.1989(3) 0.64616(10) 0.5588(2) 0.0299(7) Uani 1 1 d . . . . .
H11 H 0.223643 0.616959 0.532081 0.036 Uiso 1 1 calc R U . . .
C21 C 0.0946(3) 0.64803(10) 0.6214(2) 0.0314(7) Uani 1 1 d . . . . .
H12 H 0.047849 0.620090 0.635848 0.038 Uiso 1 1 calc R U . . .
C22 C 0.0574(3) 0.68994(11) 0.6633(2) 0.0324(7) Uani 1 1 d . . . . .
C23 C 0.1309(3) 0.72966(10) 0.6420(2) 0.0300(7) Uani 1 1 d . . . . .
H13 H 0.108543 0.758541 0.671628 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2360(3) 0.72921(9) 0.5792(2) 0.0221(6) Uani 1 1 d . . . . .
C25 C -0.0602(4) 0.69236(12) 0.7272(3) 0.0512(10) Uani 1 1 d . . . . .
H25 H -0.083671 0.660774 0.747749 0.077 Uiso 1 1 calc R U . . .
H26 H -0.147186 0.706829 0.682569 0.077 Uiso 1 1 calc R U . . .
H27 H -0.026107 0.711065 0.792922 0.077 Uiso 1 1 calc R U . . .
C26 C 0.4786(3) 0.71983(9) 0.4790(2) 0.0249(6) Uani 1 1 d . . . . .
C27 C 0.6059(3) 0.71316(10) 0.4403(2) 0.0318(7) Uani 1 1 d . . . . .
H14 H 0.618727 0.685064 0.403427 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7125(3) 0.74687(11) 0.4551(3) 0.0381(8) Uani 1 1 d . . . . .
H15 H 0.797539 0.741628 0.427836 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6988(3) 0.78819(11) 0.5087(3) 0.0388(8) Uani 1 1 d . . . . .
C30 C 0.5689(3) 0.79531(10) 0.5422(2) 0.0323(7) Uani 1 1 d . . . . .
H16 H 0.555816 0.823978 0.576704 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4578(3) 0.76258(9) 0.5277(2) 0.0237(6) Uani 1 1 d . . . . .
C32 C 0.8173(4) 0.82444(13) 0.5251(4) 0.0660(12) Uani 1 1 d . . . . .
H28 H 0.851115 0.830706 0.602957 0.099 Uiso 1 1 calc R U . . .
H29 H 0.779413 0.853269 0.487599 0.099 Uiso 1 1 calc R U . . .
H30 H 0.898617 0.812916 0.495408 0.099 Uiso 1 1 calc R U . . .
C33 C 0.3112(3) 0.77436(9) 0.5557(2) 0.0223(6) Uani 1 1 d . . . . .
C34 C 0.2153(3) 0.80151(9) 0.4608(2) 0.0231(6) Uani 1 1 d . . . . .
C35 C 0.1636(3) 0.78746(10) 0.3551(2) 0.0300(7) Uani 1 1 d . . . . .
H17 H 0.187283 0.757539 0.331508 0.036 Uiso 1 1 calc R U . . .
C36 C 0.0759(3) 0.81802(12) 0.2834(3) 0.0399(8) Uani 1 1 d . . . . .
H18 H 0.037610 0.808555 0.210543 0.048 Uiso 1 1 calc R U . . .
C37 C 0.0438(4) 0.86193(12) 0.3171(3) 0.0445(9) Uani 1 1 d . . . . .
H19 H -0.015336 0.882433 0.266912 0.053 Uiso 1 1 calc R U . . .
C38 C 0.0972(3) 0.87641(11) 0.4234(3) 0.0379(8) Uani 1 1 d . . . . .
H20 H 0.075476 0.906639 0.446504 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1827(3) 0.84589(10) 0.4951(2) 0.0279(7) Uani 1 1 d . . . . .
C40 C 0.3255(3) 0.80993(9) 0.6481(2) 0.0227(6) Uani 1 1 d . . . . .
C41 C 0.3983(3) 0.80557(10) 0.7547(2) 0.0278(7) Uani 1 1 d . . . . .
H21 H 0.449235 0.777644 0.779358 0.033 Uiso 1 1 calc R U . . .
C42 C 0.3966(3) 0.84264(10) 0.8265(2) 0.0339(7) Uani 1 1 d . . . . .
H22 H 0.447333 0.840067 0.900194 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3212(3) 0.88307(11) 0.7904(3) 0.0389(8) Uani 1 1 d . . . . .
H23 H 0.319645 0.907951 0.839996 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2474(3) 0.88785(10) 0.6825(3) 0.0355(7) Uani 1 1 d . . . . .
H24 H 0.196365 0.915785 0.657991 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2498(3) 0.85109(9) 0.6117(2) 0.0262(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
B1 C1 1.523(4) . ?
B1 S2 1.787(4) . ?
B1 S1 1.795(4) . ?
S1 C7 1.747(3) . ?
S2 C13 1.754(3) . ?
C1 C6 1.417(4) . ?
C1 C2 1.432(4) . ?
C2 C3 1.397(4) . ?
C2 C8 1.485(4) . ?
C3 C4 1.386(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.381(4) . ?
C4 N1 1.439(3) . ?
C5 C6 1.401(4) . ?
C5 H2 0.9500 . ?
C6 C14 1.479(4) . ?
C7 C8 1.409(4) . ?
C7 C12 1.411(4) . ?
C8 C9 1.405(4) . ?
C9 C10 1.377(4) . ?
C9 H3 0.9500 . ?
C10 C11 1.391(5) . ?
C10 H4 0.9500 . ?
C11 C12 1.366(5) . ?
C11 H5 0.9500 . ?
C12 H6 0.9500 . ?
C13 C18 1.378(5) . ?
C13 C14 1.412(4) . ?
C14 C15 1.405(4) . ?
C15 C16 1.368(4) . ?
C15 H7 0.9500 . ?
N1 C26 1.411(3) . ?
N1 C19 1.420(3) . ?
C16 C17 1.400(5) . ?
C16 H8 0.9500 . ?
C17 C18 1.372(5) . ?
C17 H9 0.9500 . ?
C18 H10 0.9500 . ?
C19 C20 1.394(4) . ?
C19 C24 1.401(4) . ?
C20 C21 1.389(4) . ?
C20 H11 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H12 0.9500 . ?
C22 C23 1.389(4) . ?
C22 C25 1.506(4) . ?
C23 C24 1.397(4) . ?
C23 H13 0.9500 . ?
C24 C33 1.534(4) . ?
C25 H25 0.9800 . ?
C25 H26 0.9800 . ?
C25 H27 0.9800 . ?
C26 C31 1.403(4) . ?
C26 C27 1.403(4) . ?
C27 C28 1.377(4) . ?
C27 H14 0.9500 . ?
C28 C29 1.383(4) . ?
C28 H15 0.9500 . ?
C29 C30 1.394(4) . ?
C29 C32 1.506(4) . ?
C30 C31 1.388(4) . ?
C30 H16 0.9500 . ?
C31 C33 1.537(4) . ?
C32 H28 0.9800 . ?
C32 H29 0.9800 . ?
C32 H30 0.9800 . ?
C33 C40 1.531(4) . ?
C33 C34 1.544(4) . ?
C34 C35 1.374(4) . ?
C34 C39 1.399(4) . ?
C35 C36 1.394(4) . ?
C35 H17 0.9500 . ?
C36 C37 1.382(5) . ?
C36 H18 0.9500 . ?
C37 C38 1.389(5) . ?
C37 H19 0.9500 . ?
C38 C39 1.383(4) . ?
C38 H20 0.9500 . ?
C39 C45 1.476(4) . ?
C40 C41 1.375(4) . ?
C40 C45 1.403(4) . ?
C41 C42 1.397(4) . ?
C41 H21 0.9500 . ?
C42 C43 1.384(4) . ?
C42 H22 0.9500 . ?
C43 C44 1.393(5) . ?
C43 H23 0.9500 . ?
C44 C45 1.384(4) . ?
C44 H24 0.9500 . ?

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
C1 B1 S2 122.9(2) . . ?
C1 B1 S1 123.8(3) . . ?
S2 B1 S1 112.84(19) . . ?
C7 S1 B1 103.14(16) . . ?
C13 S2 B1 102.91(15) . . ?
C6 C1 C2 119.2(2) . . ?
C6 C1 B1 120.5(3) . . ?
C2 C1 B1 119.8(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C8 118.2(3) . . ?
C1 C2 C8 123.1(2) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H1 119.4 . . ?
C2 C3 H1 119.4 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 N1 120.0(2) . . ?
C3 C4 N1 119.7(3) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H2 119.6 . . ?
C6 C5 H2 119.6 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C14 118.0(3) . . ?
C1 C6 C14 122.6(2) . . ?
C8 C7 C12 120.0(3) . . ?
C8 C7 S1 124.5(2) . . ?
C12 C7 S1 115.5(2) . . ?
C9 C8 C7 116.3(3) . . ?
C9 C8 C2 119.4(3) . . ?
C7 C8 C2 124.3(3) . . ?
C10 C9 C8 123.0(3) . . ?
C10 C9 H3 118.5 . . ?
C8 C9 H3 118.5 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H4 120.1 . . ?
C11 C10 H4 120.1 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H5 120.5 . . ?
C10 C11 H5 120.5 . . ?
C11 C12 C7 121.8(3) . . ?
C11 C12 H6 119.1 . . ?
C7 C12 H6 119.1 . . ?
C18 C13 C14 121.4(3) . . ?
C18 C13 S2 114.6(2) . . ?
C14 C13 S2 124.0(2) . . ?
C15 C14 C13 116.0(3) . . ?
C15 C14 C6 120.3(3) . . ?
C13 C14 C6 123.7(3) . . ?
C16 C15 C14 122.8(3) . . ?
C16 C15 H7 118.6 . . ?
C14 C15 H7 118.6 . . ?
C26 N1 C19 119.2(2) . . ?
C26 N1 C4 118.0(2) . . ?
C19 N1 C4 117.4(2) . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H8 120.4 . . ?
C17 C16 H8 120.4 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H9 120.1 . . ?
C16 C17 H9 120.1 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H10 119.7 . . ?
C13 C18 H10 119.7 . . ?
C20 C19 C24 119.3(3) . . ?
C20 C19 N1 120.8(2) . . ?
C24 C19 N1 120.0(2) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H11 119.6 . . ?
C19 C20 H11 119.6 . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H12 119.4 . . ?
C20 C21 H12 119.4 . . ?
C21 C22 C23 117.3(3) . . ?
C21 C22 C25 121.3(3) . . ?
C23 C22 C25 121.4(3) . . ?
C22 C23 C24 123.2(3) . . ?
C22 C23 H13 118.4 . . ?
C24 C23 H13 118.4 . . ?
C23 C24 C19 118.2(2) . . ?
C23 C24 C33 121.0(2) . . ?
C19 C24 C33 120.7(2) . . ?
C22 C25 H25 109.5 . . ?
C22 C25 H26 109.5 . . ?
H25 C25 H26 109.5 . . ?
C22 C25 H27 109.5 . . ?
H25 C25 H27 109.5 . . ?
H26 C25 H27 109.5 . . ?
C31 C26 C27 118.8(3) . . ?
C31 C26 N1 119.7(2) . . ?
C27 C26 N1 121.4(2) . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H14 119.6 . . ?
C26 C27 H14 119.6 . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H15 119.2 . . ?
C29 C28 H15 119.2 . . ?
C28 C29 C30 117.0(3) . . ?
C28 C29 C32 120.8(3) . . ?
C30 C29 C32 122.1(3) . . ?
C31 C30 C29 123.2(3) . . ?
C31 C30 H16 118.4 . . ?
C29 C30 H16 118.4 . . ?
C30 C31 C26 118.3(2) . . ?
C30 C31 C33 120.8(2) . . ?
C26 C31 C33 120.7(2) . . ?
C29 C32 H28 109.5 . . ?
C29 C32 H29 109.5 . . ?
H28 C32 H29 109.5 . . ?
C29 C32 H30 109.5 . . ?
H28 C32 H30 109.5 . . ?
H29 C32 H30 109.5 . . ?
C40 C33 C24 112.5(2) . . ?
C40 C33 C31 112.7(2) . . ?
C24 C33 C31 109.6(2) . . ?
C40 C33 C34 101.2(2) . . ?
C24 C33 C34 110.9(2) . . ?
C31 C33 C34 109.6(2) . . ?
C35 C34 C39 120.7(3) . . ?
C35 C34 C33 128.9(2) . . ?
C39 C34 C33 110.4(2) . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 H17 120.7 . . ?
C36 C35 H17 120.7 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H18 119.6 . . ?
C35 C36 H18 119.6 . . ?
C36 C37 C38 120.7(3) . . ?
C36 C37 H19 119.6 . . ?
C38 C37 H19 119.6 . . ?
C39 C38 C37 118.6(3) . . ?
C39 C38 H20 120.7 . . ?
C37 C38 H20 120.7 . . ?
C38 C39 C34 120.6(3) . . ?
C38 C39 C45 130.5(3) . . ?
C34 C39 C45 108.9(2) . . ?
C41 C40 C45 120.4(2) . . ?
C41 C40 C33 128.7(2) . . ?
C45 C40 C33 110.9(2) . . ?
C40 C41 C42 119.4(3) . . ?
C40 C41 H21 120.3 . . ?
C42 C41 H21 120.3 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H22 120.0 . . ?
C41 C42 H22 120.0 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H23 119.5 . . ?
C44 C43 H23 119.5 . . ?
C45 C44 C43 118.7(3) . . ?
C45 C44 H24 120.7 . . ?
C43 C44 H24 120.7 . . ?
C44 C45 C40 120.5(3) . . ?
C44 C45 C39 130.9(3) . . ?
C40 C45 C39 108.6(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
C1 B1 S1 C7 4.5(3) . . . . ?
S2 B1 S1 C7 176.70(17) . . . . ?
C1 B1 S2 C13 -13.0(3) . . . . ?
S1 B1 S2 C13 174.74(17) . . . . ?
S2 B1 C1 C6 3.5(4) . . . . ?
S1 B1 C1 C6 174.9(2) . . . . ?
S2 B1 C1 C2 -168.1(2) . . . . ?
S1 B1 C1 C2 3.3(4) . . . . ?
C6 C1 C2 C3 -6.0(4) . . . . ?
B1 C1 C2 C3 165.7(3) . . . . ?
C6 C1 C2 C8 175.7(2) . . . . ?
B1 C1 C2 C8 -12.6(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C8 C2 C3 C4 179.1(3) . . . . ?
C2 C3 C4 C5 3.8(4) . . . . ?
C2 C3 C4 N1 -175.9(2) . . . . ?
C3 C4 C5 C6 -2.9(4) . . . . ?
N1 C4 C5 C6 176.7(2) . . . . ?
C4 C5 C6 C1 -2.4(4) . . . . ?
C4 C5 C6 C14 178.4(3) . . . . ?
C2 C1 C6 C5 6.9(4) . . . . ?
B1 C1 C6 C5 -164.8(3) . . . . ?
C2 C1 C6 C14 -174.0(2) . . . . ?
B1 C1 C6 C14 14.3(4) . . . . ?
B1 S1 C7 C8 -4.7(3) . . . . ?
B1 S1 C7 C12 175.9(2) . . . . ?
C12 C7 C8 C9 -3.7(4) . . . . ?
S1 C7 C8 C9 176.9(2) . . . . ?
C12 C7 C8 C2 176.3(3) . . . . ?
S1 C7 C8 C2 -3.1(4) . . . . ?
C3 C2 C8 C9 14.7(4) . . . . ?
C1 C2 C8 C9 -167.0(3) . . . . ?
C3 C2 C8 C7 -165.3(3) . . . . ?
C1 C2 C8 C7 13.0(4) . . . . ?
C7 C8 C9 C10 3.0(5) . . . . ?
C2 C8 C9 C10 -177.0(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 -2.5(5) . . . . ?
C10 C11 C12 C7 1.7(5) . . . . ?
C8 C7 C12 C11 1.5(5) . . . . ?
S1 C7 C12 C11 -179.1(2) . . . . ?
B1 S2 C13 C18 -170.5(3) . . . . ?
B1 S2 C13 C14 7.8(3) . . . . ?
C18 C13 C14 C15 6.0(5) . . . . ?
S2 C13 C14 C15 -172.1(2) . . . . ?
C18 C13 C14 C6 -174.4(3) . . . . ?
S2 C13 C14 C6 7.4(4) . . . . ?
C5 C6 C14 C15 -22.0(4) . . . . ?
C1 C6 C14 C15 158.9(3) . . . . ?
C5 C6 C14 C13 158.5(3) . . . . ?
C1 C6 C14 C13 -20.7(4) . . . . ?
C13 C14 C15 C16 -4.9(5) . . . . ?
C6 C14 C15 C16 175.5(3) . . . . ?
C5 C4 N1 C26 -113.7(3) . . . . ?
C3 C4 N1 C26 65.9(3) . . . . ?
C5 C4 N1 C19 92.3(3) . . . . ?
C3 C4 N1 C19 -88.1(3) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 3.6(7) . . . . ?
C16 C17 C18 C13 -2.4(7) . . . . ?
C14 C13 C18 C17 -2.5(6) . . . . ?
S2 C13 C18 C17 175.8(3) . . . . ?
C26 N1 C19 C20 -154.6(3) . . . . ?
C4 N1 C19 C20 -0.9(4) . . . . ?
C26 N1 C19 C24 24.3(4) . . . . ?
C4 N1 C19 C24 178.0(2) . . . . ?
C24 C19 C20 C21 3.3(4) . . . . ?
N1 C19 C20 C21 -177.9(3) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C20 C21 C22 C23 -1.4(4) . . . . ?
C20 C21 C22 C25 177.4(3) . . . . ?
C21 C22 C23 C24 1.6(5) . . . . ?
C25 C22 C23 C24 -177.2(3) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C22 C23 C24 C33 178.4(3) . . . . ?
C20 C19 C24 C23 -3.0(4) . . . . ?
N1 C19 C24 C23 178.1(2) . . . . ?
C20 C19 C24 C33 179.2(2) . . . . ?
N1 C19 C24 C33 0.3(4) . . . . ?
C19 N1 C26 C31 -20.3(4) . . . . ?
C4 N1 C26 C31 -173.8(2) . . . . ?
C19 N1 C26 C27 161.0(3) . . . . ?
C4 N1 C26 C27 7.5(4) . . . . ?
C31 C26 C27 C28 3.6(4) . . . . ?
N1 C26 C27 C28 -177.7(3) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C27 C28 C29 C30 -3.3(5) . . . . ?
C27 C28 C29 C32 179.4(3) . . . . ?
C28 C29 C30 C31 2.4(5) . . . . ?
C32 C29 C30 C31 179.7(3) . . . . ?
C29 C30 C31 C26 1.4(5) . . . . ?
C29 C30 C31 C33 -173.8(3) . . . . ?
C27 C26 C31 C30 -4.4(4) . . . . ?
N1 C26 C31 C30 176.9(3) . . . . ?
C27 C26 C31 C33 170.8(2) . . . . ?
N1 C26 C31 C33 -7.9(4) . . . . ?
C23 C24 C33 C40 31.0(3) . . . . ?
C19 C24 C33 C40 -151.3(2) . . . . ?
C23 C24 C33 C31 157.2(2) . . . . ?
C19 C24 C33 C31 -25.0(3) . . . . ?
C23 C24 C33 C34 -81.6(3) . . . . ?
C19 C24 C33 C34 96.2(3) . . . . ?
C30 C31 C33 C40 -29.9(4) . . . . ?
C26 C31 C33 C40 155.0(2) . . . . ?
C30 C31 C33 C24 -156.0(3) . . . . ?
C26 C31 C33 C24 28.9(3) . . . . ?
C30 C31 C33 C34 82.0(3) . . . . ?
C26 C31 C33 C34 -93.1(3) . . . . ?
C40 C33 C34 C35 -179.4(3) . . . . ?
C24 C33 C34 C35 -59.8(4) . . . . ?
C31 C33 C34 C35 61.4(3) . . . . ?
C40 C33 C34 C39 0.7(3) . . . . ?
C24 C33 C34 C39 120.2(2) . . . . ?
C31 C33 C34 C39 -118.6(2) . . . . ?
C39 C34 C35 C36 -1.2(4) . . . . ?
C33 C34 C35 C36 178.9(3) . . . . ?
C34 C35 C36 C37 1.3(4) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C37 C38 C39 C34 0.4(4) . . . . ?
C37 C38 C39 C45 -178.1(3) . . . . ?
C35 C34 C39 C38 0.3(4) . . . . ?
C33 C34 C39 C38 -179.7(2) . . . . ?
C35 C34 C39 C45 179.1(2) . . . . ?
C33 C34 C39 C45 -0.9(3) . . . . ?
C24 C33 C40 C41 60.9(4) . . . . ?
C31 C33 C40 C41 -63.7(4) . . . . ?
C34 C33 C40 C41 179.3(3) . . . . ?
C24 C33 C40 C45 -118.6(2) . . . . ?
C31 C33 C40 C45 116.9(2) . . . . ?
C34 C33 C40 C45 -0.1(3) . . . . ?
C45 C40 C41 C42 -0.2(4) . . . . ?
C33 C40 C41 C42 -179.5(3) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
C41 C42 C43 C44 -0.7(4) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C43 C44 C45 C40 -0.1(4) . . . . ?
C43 C44 C45 C39 179.7(3) . . . . ?
C41 C40 C45 C44 0.0(4) . . . . ?
C33 C40 C45 C44 179.4(2) . . . . ?
C41 C40 C45 C39 -179.9(2) . . . . ?
C33 C40 C45 C39 -0.4(3) . . . . ?
C38 C39 C45 C44 -0.4(5) . . . . ?
C34 C39 C45 C44 -179.0(3) . . . . ?
C38 C39 C45 C40 179.5(3) . . . . ?
C34 C39 C45 C40 0.9(3) . . . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1873223'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H50 B N O, C4 H8 O2'
_chemical_formula_sum            'C58 H58 B N O3'
_chemical_formula_weight         827.86

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'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.767(13)
_cell_length_b                   24.550(16)
_cell_length_c                   9.996(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4851(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7701
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      30.1

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Absorption correction given as Multi-scan
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            38860
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8489
_reflns_number_gt                5873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.987

_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       
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_structure_solution    'SHELXT-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1362P)²] 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_abs_structure_details 
;
 Flack x determined using 1889 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.4(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8489
_refine_ls_number_parameters     608
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2221
_refine_ls_wR_factor_gt          0.1930
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
B1 B 0.4444(3) 0.3661(3) 0.6375(8) 0.0494(16) Uani 1 1 d . . . . .
O1 O 0.42995(19) 0.35200(14) 0.7698(4) 0.0449(9) Uani 1 1 d . . . . .
C1 C 0.3875(3) 0.3924(2) 0.5525(6) 0.0470(13) Uani 1 1 d . . . . .
C2 C 0.3249(3) 0.4060(2) 0.6177(6) 0.0457(13) Uani 1 1 d . . . . .
C3 C 0.2730(3) 0.4319(2) 0.5433(6) 0.0440(13) Uani 1 1 d . . . . .
H1 H 0.232188 0.442362 0.586487 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2815(3) 0.4423(2) 0.4058(6) 0.0436(13) Uani 1 1 d . . . . .
C5 C 0.3421(3) 0.4271(2) 0.3405(6) 0.0514(14) Uani 1 1 d . . . . .
H2 H 0.347280 0.433093 0.247150 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3939(3) 0.4033(2) 0.4143(6) 0.0518(15) Uani 1 1 d . . . . .
H3 H 0.435008 0.394181 0.370369 0.062 Uiso 1 1 calc R U . . .
C7 C 0.3675(3) 0.3626(2) 0.8298(5) 0.0418(12) Uani 1 1 d . . . . .
C8 C 0.3152(3) 0.3904(2) 0.7598(5) 0.0405(12) Uani 1 1 d . . . . .
C9 C 0.2541(3) 0.3997(2) 0.8319(6) 0.0468(13) Uani 1 1 d . . . . .
H4 H 0.218379 0.419152 0.789899 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2455(3) 0.3812(3) 0.9621(6) 0.0536(14) Uani 1 1 d . . . . .
H5 H 0.203872 0.387449 1.007168 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2977(3) 0.3532(2) 1.0274(6) 0.0508(14) Uani 1 1 d . . . . .
H6 H 0.291319 0.340342 1.116159 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3592(3) 0.3442(2) 0.9623(6) 0.0460(13) Uani 1 1 d . . . . .
H7 H 0.395053 0.325872 1.006836 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5200(3) 0.3506(2) 0.5914(7) 0.0548(16) Uani 1 1 d . . . . .
C14 C 0.5299(3) 0.2974(2) 0.5366(6) 0.0522(15) Uani 1 1 d . . . . .
C15 C 0.5973(3) 0.2802(3) 0.5087(7) 0.0609(17) Uani 1 1 d . . . . .
H8 H 0.604375 0.244599 0.473962 0.073 Uiso 1 1 calc R U . . .
C16 C 0.6533(3) 0.3138(3) 0.5307(8) 0.0646(17) Uani 1 1 d . . . . .
C17 C 0.6421(4) 0.3648(3) 0.5815(8) 0.072(2) Uani 1 1 d . . . . .
H9 H 0.680047 0.387760 0.596579 0.087 Uiso 1 1 calc R U . . .
C18 C 0.5772(4) 0.3852(3) 0.6125(8) 0.0666(19) Uani 1 1 d . . . . .
C19 C 0.4693(4) 0.2606(3) 0.5204(7) 0.0651(17) Uani 1 1 d . . . . .
H10 H 0.428768 0.284982 0.522254 0.078 Uiso 1 1 calc R U . . .
C20 C 0.4675(4) 0.2317(3) 0.3856(8) 0.079(2) Uani 1 1 d . . . . .
H11 H 0.469589 0.258801 0.313612 0.118 Uiso 1 1 calc R U . . .
H12 H 0.425527 0.210778 0.377862 0.118 Uiso 1 1 calc R U . . .
H13 H 0.506356 0.207084 0.378511 0.118 Uiso 1 1 calc R U . . .
C21 C 0.4605(4) 0.2209(3) 0.6368(8) 0.071(2) Uani 1 1 d . . . . .
H14 H 0.501179 0.198428 0.645490 0.106 Uiso 1 1 calc R U . . .
H15 H 0.421264 0.197509 0.619941 0.106 Uiso 1 1 calc R U . . .
H16 H 0.453335 0.241452 0.719751 0.106 Uiso 1 1 calc R U . . .
C22 C 0.7270(4) 0.2933(4) 0.5015(10) 0.089(3) Uani 1 1 d . . . . .
H17 H 0.758653 0.321549 0.537537 0.107 Uiso 1 1 calc R U . . .
C23 C 0.7397(5) 0.2898(4) 0.3512(11) 0.104(3) Uani 1 1 d . . . . .
H18 H 0.785439 0.275881 0.334985 0.157 Uiso 1 1 calc R U . . .
H19 H 0.735190 0.326076 0.311329 0.157 Uiso 1 1 calc R U . . .
H20 H 0.706552 0.265105 0.310585 0.157 Uiso 1 1 calc R U . . .
C24 C 0.7432(5) 0.2400(5) 0.5742(12) 0.114(3) Uani 1 1 d . . . . .
H21 H 0.713516 0.211058 0.540741 0.170 Uiso 1 1 calc R U . . .
H22 H 0.735920 0.244744 0.670447 0.170 Uiso 1 1 calc R U . . .
H23 H 0.790488 0.230028 0.557838 0.170 Uiso 1 1 calc R U . . .
C25 C 0.5817(9) 0.4436(6) 0.6780(15) 0.042(4) Uani 0.54(3) 1 d D U P A 1
H24 H 0.629271 0.450788 0.706843 0.051 Uiso 0.54(3) 1 calc R U P A 1
C26 C 0.5625(13) 0.4833(10) 0.563(2) 0.074(6) Uani 0.54(3) 1 d D U P A 1
H25 H 0.517307 0.474239 0.529543 0.111 Uiso 0.54(3) 1 calc R U P A 1
H26 H 0.595497 0.480025 0.490530 0.111 Uiso 0.54(3) 1 calc R U P A 1
H27 H 0.562533 0.520779 0.597130 0.111 Uiso 0.54(3) 1 calc R U P A 1
C27 C 0.5335(11) 0.4538(9) 0.7961(19) 0.065(5) Uani 0.54(3) 1 d D U P A 1
H28 H 0.547934 0.486451 0.844655 0.097 Uiso 0.54(3) 1 calc R U P A 1
H29 H 0.534592 0.422340 0.856605 0.097 Uiso 0.54(3) 1 calc R U P A 1
H30 H 0.487417 0.458938 0.762533 0.097 Uiso 0.54(3) 1 calc R U P A 1
C28 C 0.5537(13) 0.4420(8) 0.644(2) 0.062(5) Uani 0.46(3) 1 d D U P A 2
H31 H 0.504261 0.444842 0.624375 0.075 Uiso 0.46(3) 1 calc R U P A 2
C29 C 0.5914(17) 0.4876(13) 0.569(3) 0.077(7) Uani 0.46(3) 1 d D U P A 2
H32 H 0.639916 0.485255 0.588672 0.116 Uiso 0.46(3) 1 calc R U P A 2
H33 H 0.574205 0.523119 0.598566 0.116 Uiso 0.46(3) 1 calc R U P A 2
H34 H 0.584094 0.483583 0.472787 0.116 Uiso 0.46(3) 1 calc R U P A 2
C30 C 0.5643(15) 0.4450(11) 0.797(2) 0.076(6) Uani 0.46(3) 1 d D U P A 2
H35 H 0.537569 0.416428 0.840171 0.114 Uiso 0.46(3) 1 calc R U P A 2
H36 H 0.549622 0.480734 0.829234 0.114 Uiso 0.46(3) 1 calc R U P A 2
H37 H 0.612275 0.439742 0.817182 0.114 Uiso 0.46(3) 1 calc R U P A 2
N1 N 0.2278(2) 0.47001(17) 0.3314(5) 0.0435(11) Uani 1 1 d . . . . .
C31 C 0.1747(3) 0.4382(2) 0.2755(5) 0.0418(12) Uani 1 1 d . . . . .
C32 C 0.1742(3) 0.3801(2) 0.2853(6) 0.0475(13) Uani 1 1 d . . . . .
H38 H 0.208814 0.362091 0.334382 0.057 Uiso 1 1 calc R U . . .
C33 C 0.1236(3) 0.3495(2) 0.2238(6) 0.0513(15) Uani 1 1 d . . . . .
H39 H 0.124625 0.310877 0.230599 0.062 Uiso 1 1 calc R U . . .
C34 C 0.0714(3) 0.3743(2) 0.1524(5) 0.0484(14) Uani 1 1 d . . . . .
C35 C 0.0704(3) 0.4312(2) 0.1469(5) 0.0444(13) Uani 1 1 d . . . . .
H40 H 0.034224 0.448749 0.101421 0.053 Uiso 1 1 calc R U . . .
C36 C 0.1212(3) 0.4635(2) 0.2066(5) 0.0409(12) Uani 1 1 d . . . . .
C37 C 0.0165(4) 0.3414(2) 0.0762(7) 0.0595(16) Uani 1 1 d . . . . .
H41 H -0.024823 0.363276 0.069337 0.089 Uiso 1 1 calc R U . . .
H42 H 0.006788 0.307681 0.124833 0.089 Uiso 1 1 calc R U . . .
H43 H 0.032980 0.332623 -0.013717 0.089 Uiso 1 1 calc R U . . .
C38 C 0.2186(3) 0.5269(2) 0.3540(5) 0.0421(12) Uani 1 1 d . . . . .
C39 C 0.2627(3) 0.5570(2) 0.4381(6) 0.0472(14) Uani 1 1 d . . . . .
H44 H 0.300423 0.539190 0.477842 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2518(3) 0.6121(2) 0.4635(6) 0.0491(13) Uani 1 1 d . . . . .
H45 H 0.282590 0.631573 0.518706 0.059 Uiso 1 1 calc R U . . .
C41 C 0.1957(3) 0.6393(2) 0.4084(6) 0.0493(14) Uani 1 1 d . . . . .
C42 C 0.1534(3) 0.6099(2) 0.3219(6) 0.0463(13) Uani 1 1 d . . . . .
H46 H 0.116089 0.628154 0.282380 0.056 Uiso 1 1 calc R U . . .
C43 C 0.1638(3) 0.5545(2) 0.2909(5) 0.0447(13) Uani 1 1 d . . . . .
C44 C 0.1810(4) 0.6990(3) 0.4451(7) 0.0654(18) Uani 1 1 d . . . . .
H47 H 0.190876 0.704838 0.540055 0.098 Uiso 1 1 calc R U . . .
H48 H 0.133188 0.707005 0.427853 0.098 Uiso 1 1 calc R U . . .
H49 H 0.209386 0.723031 0.390740 0.098 Uiso 1 1 calc R U . . .
C45 C 0.1197(3) 0.5261(2) 0.1866(5) 0.0436(13) Uani 1 1 d . . . . .
C46 C 0.1435(3) 0.5392(2) 0.0414(5) 0.0452(13) Uani 1 1 d . . . . .
C47 C 0.2053(3) 0.5289(2) -0.0183(6) 0.0498(14) Uani 1 1 d . . . . .
H50 H 0.240985 0.512546 0.031117 0.060 Uiso 1 1 calc R U . . .
C48 C 0.2145(3) 0.5433(3) -0.1554(6) 0.0568(15) Uani 1 1 d . . . . .
H51 H 0.256488 0.536036 -0.198093 0.068 Uiso 1 1 calc R U . . .
C49 C 0.1621(4) 0.5679(3) -0.2273(7) 0.0604(17) Uani 1 1 d . . . . .
H52 H 0.169110 0.577617 -0.318236 0.073 Uiso 1 1 calc R U . . .
C50 C 0.0997(3) 0.5783(2) -0.1676(6) 0.0522(15) Uani 1 1 d . . . . .
H53 H 0.064494 0.594873 -0.217841 0.063 Uiso 1 1 calc R U . . .
C51 C 0.0890(3) 0.5643(2) -0.0316(6) 0.0446(13) Uani 1 1 d . . . . .
C52 C 0.0459(3) 0.5482(2) 0.1839(5) 0.0421(13) Uani 1 1 d . . . . .
C53 C -0.0013(3) 0.5481(2) 0.2869(6) 0.0477(14) Uani 1 1 d . . . . .
H54 H 0.009929 0.533055 0.371661 0.057 Uiso 1 1 calc R U . . .
C54 C -0.0650(3) 0.5701(2) 0.2644(6) 0.0529(14) Uani 1 1 d . . . . .
H55 H -0.097164 0.571098 0.335041 0.063 Uiso 1 1 calc R U . . .
C55 C -0.0824(3) 0.5911(3) 0.1373(6) 0.0529(15) Uani 1 1 d . . . . .
H56 H -0.126032 0.606398 0.123514 0.064 Uiso 1 1 calc R U . . .
C56 C -0.0357(3) 0.5897(2) 0.0308(6) 0.0507(14) Uani 1 1 d . . . . .
H57 H -0.047983 0.602142 -0.055848 0.061 Uiso 1 1 calc R U . . .
C57 C 0.0298(3) 0.5693(2) 0.0560(5) 0.0436(13) Uani 1 1 d . . . . .
C58 C 0.5907(6) 0.4045(6) 1.2295(13) 0.135(4) Uani 1 1 d . U . . .
H58 H 0.581082 0.441419 1.197776 0.203 Uiso 1 1 calc R U . . .
H59 H 0.639365 0.397272 1.222104 0.203 Uiso 1 1 calc R U . . .
H60 H 0.576749 0.401040 1.323166 0.203 Uiso 1 1 calc R U . . .
C59 C 0.5551(4) 0.3668(4) 1.1515(9) 0.091(2) Uani 1 1 d . U . . .
O2 O 0.4950(4) 0.3588(4) 1.1469(8) 0.137(3) Uani 1 1 d . U . . .
O3 O 0.5949(3) 0.3393(3) 1.0640(7) 0.0989(19) Uani 1 1 d . U . . .
C60 C 0.5640(5) 0.3005(4) 0.9753(13) 0.104(3) Uani 1 1 d . . . . .
H61 H 0.533186 0.319543 0.912718 0.125 Uiso 1 1 calc R U . . .
H62 H 0.537058 0.273995 1.027558 0.125 Uiso 1 1 calc R U . . .
C61 C 0.6177(5) 0.2714(4) 0.8986(11) 0.102(3) Uani 1 1 d . . . . .
H63 H 0.643762 0.297777 0.846079 0.153 Uiso 1 1 calc R U . . .
H64 H 0.596675 0.244843 0.838340 0.153 Uiso 1 1 calc R U . . .
H65 H 0.647862 0.252491 0.960947 0.153 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
B1 O1 1.397(8) . ?
B1 C1 1.549(9) . ?
B1 C13 1.610(9) . ?
O1 C7 1.397(6) . ?
C1 C6 1.413(8) . ?
C1 C2 1.438(8) . ?
C2 C3 1.419(8) . ?
C2 C8 1.483(7) . ?
C3 C4 1.407(8) . ?
C3 H1 0.9500 . ?
C4 C5 1.413(8) . ?
C4 N1 1.464(7) . ?
C5 C6 1.392(8) . ?
C5 H2 0.9500 . ?
C6 H3 0.9500 . ?
C7 C12 1.409(8) . ?
C7 C8 1.423(7) . ?
C8 C9 1.425(8) . ?
C9 C10 1.390(8) . ?
C9 H4 0.9500 . ?
C10 C11 1.402(8) . ?
C10 H5 0.9500 . ?
C11 C12 1.396(8) . ?
C11 H6 0.9500 . ?
C12 H7 0.9500 . ?
C13 C18 1.430(10) . ?
C13 C14 1.431(9) . ?
C14 C15 1.424(9) . ?
C14 C19 1.509(9) . ?
C15 C16 1.399(9) . ?
C15 H8 0.9500 . ?
C16 C17 1.370(9) . ?
C16 C22 1.569(10) . ?
C17 C18 1.411(9) . ?
C17 H9 0.9500 . ?
C18 C28 1.50(2) . ?
C18 C25 1.578(17) . ?
C19 C20 1.523(11) . ?
C19 C21 1.527(10) . ?
C19 H10 1.0000 . ?
C20 H11 0.9800 . ?
C20 H12 0.9800 . ?
C20 H13 0.9800 . ?
C21 H14 0.9800 . ?
C21 H15 0.9800 . ?
C21 H16 0.9800 . ?
C22 C23 1.526(14) . ?
C22 C24 1.531(14) . ?
C22 H17 1.0000 . ?
C23 H18 0.9800 . ?
C23 H19 0.9800 . ?
C23 H20 0.9800 . ?
C24 H21 0.9800 . ?
C24 H22 0.9800 . ?
C24 H23 0.9800 . ?
C25 C27 1.537(19) . ?
C25 C26 1.55(2) . ?
C25 H24 1.0000 . ?
C26 H25 0.9800 . ?
C26 H26 0.9800 . ?
C26 H27 0.9800 . ?
C27 H28 0.9800 . ?
C27 H29 0.9800 . ?
C27 H30 0.9800 . ?
C28 C30 1.54(2) . ?
C28 C29 1.54(2) . ?
C28 H31 1.0000 . ?
C29 H32 0.9800 . ?
C29 H33 0.9800 . ?
C29 H34 0.9800 . ?
C30 H35 0.9800 . ?
C30 H36 0.9800 . ?
C30 H37 0.9800 . ?
N1 C31 1.423(7) . ?
N1 C38 1.427(7) . ?
C31 C36 1.407(8) . ?
C31 C32 1.431(8) . ?
C32 C33 1.395(9) . ?
C32 H38 0.9500 . ?
C33 C34 1.394(9) . ?
C33 H39 0.9500 . ?
C34 C35 1.399(8) . ?
C34 C37 1.551(9) . ?
C35 C36 1.412(8) . ?
C35 H40 0.9500 . ?
C36 C45 1.550(8) . ?
C37 H41 0.9800 . ?
C37 H42 0.9800 . ?
C37 H43 0.9800 . ?
C38 C39 1.418(8) . ?
C38 C43 1.426(8) . ?
C39 C40 1.395(8) . ?
C39 H44 0.9500 . ?
C40 C41 1.405(8) . ?
C40 H45 0.9500 . ?
C41 C42 1.403(8) . ?
C41 C44 1.539(9) . ?
C42 C43 1.409(8) . ?
C42 H46 0.9500 . ?
C43 C45 1.527(8) . ?
C44 H47 0.9800 . ?
C44 H48 0.9800 . ?
C44 H49 0.9800 . ?
C45 C52 1.556(8) . ?
C45 C46 1.560(7) . ?
C46 C47 1.383(8) . ?
C46 C51 1.438(8) . ?
C47 C48 1.427(8) . ?
C47 H50 0.9500 . ?
C48 C49 1.398(10) . ?
C48 H51 0.9500 . ?
C49 C50 1.393(9) . ?
C49 H52 0.9500 . ?
C50 C51 1.419(8) . ?
C50 H53 0.9500 . ?
C51 C57 1.468(8) . ?
C52 C53 1.389(8) . ?
C52 C57 1.416(8) . ?
C53 C54 1.390(8) . ?
C53 H54 0.9500 . ?
C54 C55 1.414(9) . ?
C54 H55 0.9500 . ?
C55 C56 1.410(9) . ?
C55 H56 0.9500 . ?
C56 C57 1.410(8) . ?
C56 H57 0.9500 . ?
C58 C59 1.400(14) . ?
C58 H58 0.9800 . ?
C58 H59 0.9800 . ?
C58 H60 0.9800 . ?
C59 O2 1.204(10) . ?
C59 O3 1.357(11) . ?
O3 C60 1.438(12) . ?
C60 C61 1.492(14) . ?
C60 H61 0.9900 . ?
C60 H62 0.9900 . ?
C61 H63 0.9800 . ?
C61 H64 0.9800 . ?
C61 H65 0.9800 . ?

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
O1 B1 C1 118.4(5) . . ?
O1 B1 C13 113.7(5) . . ?
C1 B1 C13 127.9(6) . . ?
B1 O1 C7 122.7(4) . . ?
C6 C1 C2 118.4(5) . . ?
C6 C1 B1 123.4(5) . . ?
C2 C1 B1 118.2(5) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C8 121.6(5) . . ?
C1 C2 C8 119.1(5) . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H1 119.8 . . ?
C2 C3 H1 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 N1 119.6(5) . . ?
C5 C4 N1 120.1(5) . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H2 120.4 . . ?
C4 C5 H2 120.4 . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 H3 118.9 . . ?
C1 C6 H3 118.9 . . ?
O1 C7 C12 116.5(5) . . ?
O1 C7 C8 121.4(5) . . ?
C12 C7 C8 122.1(5) . . ?
C7 C8 C9 116.4(5) . . ?
C7 C8 C2 120.0(5) . . ?
C9 C8 C2 123.5(5) . . ?
C10 C9 C8 121.7(5) . . ?
C10 C9 H4 119.2 . . ?
C8 C9 H4 119.2 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H5 119.8 . . ?
C11 C10 H5 119.8 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H6 119.9 . . ?
C10 C11 H6 119.9 . . ?
C11 C12 C7 119.3(5) . . ?
C11 C12 H7 120.4 . . ?
C7 C12 H7 120.4 . . ?
C18 C13 C14 119.3(5) . . ?
C18 C13 B1 123.5(5) . . ?
C14 C13 B1 116.9(5) . . ?
C15 C14 C13 118.3(6) . . ?
C15 C14 C19 122.9(6) . . ?
C13 C14 C19 118.6(5) . . ?
C16 C15 C14 122.3(6) . . ?
C16 C15 H8 118.9 . . ?
C14 C15 H8 118.9 . . ?
C17 C16 C15 118.0(6) . . ?
C17 C16 C22 120.8(6) . . ?
C15 C16 C22 121.2(6) . . ?
C16 C17 C18 123.5(7) . . ?
C16 C17 H9 118.2 . . ?
C18 C17 H9 118.2 . . ?
C17 C18 C13 118.4(6) . . ?
C17 C18 C28 131.0(10) . . ?
C13 C18 C28 109.7(11) . . ?
C17 C18 C25 111.2(8) . . ?
C13 C18 C25 130.1(8) . . ?
C14 C19 C20 113.0(6) . . ?
C14 C19 C21 113.0(6) . . ?
C20 C19 C21 112.0(6) . . ?
C14 C19 H10 106.0 . . ?
C20 C19 H10 106.0 . . ?
C21 C19 H10 106.0 . . ?
C19 C20 H11 109.5 . . ?
C19 C20 H12 109.5 . . ?
H11 C20 H12 109.5 . . ?
C19 C20 H13 109.5 . . ?
H11 C20 H13 109.5 . . ?
H12 C20 H13 109.5 . . ?
C19 C21 H14 109.5 . . ?
C19 C21 H15 109.5 . . ?
H14 C21 H15 109.5 . . ?
C19 C21 H16 109.5 . . ?
H14 C21 H16 109.5 . . ?
H15 C21 H16 109.5 . . ?
C23 C22 C24 112.6(7) . . ?
C23 C22 C16 110.7(8) . . ?
C24 C22 C16 112.3(7) . . ?
C23 C22 H17 107.0 . . ?
C24 C22 H17 107.0 . . ?
C16 C22 H17 107.0 . . ?
C22 C23 H18 109.5 . . ?
C22 C23 H19 109.5 . . ?
H18 C23 H19 109.5 . . ?
C22 C23 H20 109.5 . . ?
H18 C23 H20 109.5 . . ?
H19 C23 H20 109.5 . . ?
C22 C24 H21 109.5 . . ?
C22 C24 H22 109.5 . . ?
H21 C24 H22 109.5 . . ?
C22 C24 H23 109.5 . . ?
H21 C24 H23 109.5 . . ?
H22 C24 H23 109.5 . . ?
C27 C25 C26 108(2) . . ?
C27 C25 C18 115.5(13) . . ?
C26 C25 C18 104.5(16) . . ?
C27 C25 H24 109.4 . . ?
C26 C25 H24 109.4 . . ?
C18 C25 H24 109.4 . . ?
C25 C26 H25 109.5 . . ?
C25 C26 H26 109.5 . . ?
H25 C26 H26 109.5 . . ?
C25 C26 H27 109.5 . . ?
H25 C26 H27 109.5 . . ?
H26 C26 H27 109.5 . . ?
C25 C27 H28 109.5 . . ?
C25 C27 H29 109.5 . . ?
H28 C27 H29 109.5 . . ?
C25 C27 H30 109.5 . . ?
H28 C27 H30 109.5 . . ?
H29 C27 H30 109.5 . . ?
C18 C28 C30 102.2(19) . . ?
C18 C28 C29 115(2) . . ?
C30 C28 C29 112(2) . . ?
C18 C28 H31 109.0 . . ?
C30 C28 H31 109.0 . . ?
C29 C28 H31 109.0 . . ?
C28 C29 H32 109.5 . . ?
C28 C29 H33 109.5 . . ?
H32 C29 H33 109.5 . . ?
C28 C29 H34 109.5 . . ?
H32 C29 H34 109.5 . . ?
H33 C29 H34 109.5 . . ?
C28 C30 H35 109.5 . . ?
C28 C30 H36 109.5 . . ?
H35 C30 H36 109.5 . . ?
C28 C30 H37 109.5 . . ?
H35 C30 H37 109.5 . . ?
H36 C30 H37 109.5 . . ?
C31 N1 C38 120.3(4) . . ?
C31 N1 C4 118.7(4) . . ?
C38 N1 C4 117.8(4) . . ?
C36 C31 N1 120.4(4) . . ?
C36 C31 C32 118.0(5) . . ?
N1 C31 C32 121.7(5) . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H38 119.6 . . ?
C31 C32 H38 119.6 . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 H39 119.3 . . ?
C32 C33 H39 119.3 . . ?
C33 C34 C35 117.9(5) . . ?
C33 C34 C37 122.8(5) . . ?
C35 C34 C37 119.3(5) . . ?
C34 C35 C36 122.3(5) . . ?
C34 C35 H40 118.9 . . ?
C36 C35 H40 118.9 . . ?
C31 C36 C35 119.6(5) . . ?
C31 C36 C45 121.0(5) . . ?
C35 C36 C45 119.3(5) . . ?
C34 C37 H41 109.5 . . ?
C34 C37 H42 109.5 . . ?
H41 C37 H42 109.5 . . ?
C34 C37 H43 109.5 . . ?
H41 C37 H43 109.5 . . ?
H42 C37 H43 109.5 . . ?
C39 C38 C43 118.9(5) . . ?
C39 C38 N1 121.7(5) . . ?
C43 C38 N1 119.5(5) . . ?
C40 C39 C38 121.2(5) . . ?
C40 C39 H44 119.4 . . ?
C38 C39 H44 119.4 . . ?
C39 C40 C41 120.7(5) . . ?
C39 C40 H45 119.6 . . ?
C41 C40 H45 119.6 . . ?
C42 C41 C40 117.9(5) . . ?
C42 C41 C44 121.6(5) . . ?
C40 C41 C44 120.5(5) . . ?
C41 C42 C43 123.0(5) . . ?
C41 C42 H46 118.5 . . ?
C43 C42 H46 118.5 . . ?
C42 C43 C38 118.1(5) . . ?
C42 C43 C45 120.5(5) . . ?
C38 C43 C45 121.3(5) . . ?
C41 C44 H47 109.5 . . ?
C41 C44 H48 109.5 . . ?
H47 C44 H48 109.5 . . ?
C41 C44 H49 109.5 . . ?
H47 C44 H49 109.5 . . ?
H48 C44 H49 109.5 . . ?
C43 C45 C36 110.7(4) . . ?
C43 C45 C52 112.8(4) . . ?
C36 C45 C52 111.4(4) . . ?
C43 C45 C46 111.7(4) . . ?
C36 C45 C46 108.6(4) . . ?
C52 C45 C46 101.2(4) . . ?
C47 C46 C51 121.4(5) . . ?
C47 C46 C45 129.1(5) . . ?
C51 C46 C45 109.5(5) . . ?
C46 C47 C48 118.8(6) . . ?
C46 C47 H50 120.6 . . ?
C48 C47 H50 120.6 . . ?
C49 C48 C47 120.4(6) . . ?
C49 C48 H51 119.8 . . ?
C47 C48 H51 119.8 . . ?
C50 C49 C48 121.0(6) . . ?
C50 C49 H52 119.5 . . ?
C48 C49 H52 119.5 . . ?
C49 C50 C51 119.8(6) . . ?
C49 C50 H53 120.1 . . ?
C51 C50 H53 120.1 . . ?
C50 C51 C46 118.6(5) . . ?
C50 C51 C57 132.1(5) . . ?
C46 C51 C57 109.3(5) . . ?
C53 C52 C57 121.3(5) . . ?
C53 C52 C45 127.9(5) . . ?
C57 C52 C45 110.8(5) . . ?
C52 C53 C54 119.2(5) . . ?
C52 C53 H54 120.4 . . ?
C54 C53 H54 120.4 . . ?
C53 C54 C55 120.5(6) . . ?
C53 C54 H55 119.7 . . ?
C55 C54 H55 119.7 . . ?
C56 C55 C54 120.7(6) . . ?
C56 C55 H56 119.7 . . ?
C54 C55 H56 119.7 . . ?
C57 C56 C55 118.4(5) . . ?
C57 C56 H57 120.8 . . ?
C55 C56 H57 120.8 . . ?
C56 C57 C52 119.9(5) . . ?
C56 C57 C51 131.0(5) . . ?
C52 C57 C51 109.1(5) . . ?
C59 C58 H58 109.5 . . ?
C59 C58 H59 109.5 . . ?
H58 C58 H59 109.5 . . ?
C59 C58 H60 109.5 . . ?
H58 C58 H60 109.5 . . ?
H59 C58 H60 109.5 . . ?
O2 C59 O3 117.8(10) . . ?
O2 C59 C58 128.8(11) . . ?
O3 C59 C58 113.3(8) . . ?
C59 O3 C60 118.7(7) . . ?
O3 C60 C61 109.4(8) . . ?
O3 C60 H61 109.8 . . ?
C61 C60 H61 109.8 . . ?
O3 C60 H62 109.8 . . ?
C61 C60 H62 109.8 . . ?
H61 C60 H62 108.2 . . ?
C60 C61 H63 109.5 . . ?
C60 C61 H64 109.5 . . ?
H63 C61 H64 109.5 . . ?
C60 C61 H65 109.5 . . ?
H63 C61 H65 109.5 . . ?
H64 C61 H65 109.5 . . ?

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
C1 B1 O1 C7 -2.6(8) . . . . ?
C13 B1 O1 C7 179.1(5) . . . . ?
O1 B1 C1 C6 -173.5(6) . . . . ?
C13 B1 C1 C6 4.5(10) . . . . ?
O1 B1 C1 C2 6.1(8) . . . . ?
C13 B1 C1 C2 -175.9(6) . . . . ?
C6 C1 C2 C3 -2.7(8) . . . . ?
B1 C1 C2 C3 177.7(5) . . . . ?
C6 C1 C2 C8 174.8(5) . . . . ?
B1 C1 C2 C8 -4.9(8) . . . . ?
C1 C2 C3 C4 2.6(8) . . . . ?
C8 C2 C3 C4 -174.8(5) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C2 C3 C4 N1 -178.9(5) . . . . ?
C3 C4 C5 C6 -1.9(9) . . . . ?
N1 C4 C5 C6 176.7(5) . . . . ?
C4 C5 C6 C1 1.8(9) . . . . ?
C2 C1 C6 C5 0.6(9) . . . . ?
B1 C1 C6 C5 -179.8(6) . . . . ?
B1 O1 C7 C12 177.6(5) . . . . ?
B1 O1 C7 C8 -2.2(8) . . . . ?
O1 C7 C8 C9 -178.9(5) . . . . ?
C12 C7 C8 C9 1.3(8) . . . . ?
O1 C7 C8 C2 3.5(8) . . . . ?
C12 C7 C8 C2 -176.3(5) . . . . ?
C3 C2 C8 C7 177.7(5) . . . . ?
C1 C2 C8 C7 0.2(8) . . . . ?
C3 C2 C8 C9 0.3(9) . . . . ?
C1 C2 C8 C9 -177.2(5) . . . . ?
C7 C8 C9 C10 -2.0(8) . . . . ?
C2 C8 C9 C10 175.5(6) . . . . ?
C8 C9 C10 C11 1.1(10) . . . . ?
C9 C10 C11 C12 0.5(9) . . . . ?
C10 C11 C12 C7 -1.2(9) . . . . ?
O1 C7 C12 C11 -179.6(5) . . . . ?
C8 C7 C12 C11 0.3(8) . . . . ?
O1 B1 C13 C18 -86.0(8) . . . . ?
C1 B1 C13 C18 96.0(9) . . . . ?
O1 B1 C13 C14 88.7(7) . . . . ?
C1 B1 C13 C14 -89.4(7) . . . . ?
C18 C13 C14 C15 1.8(9) . . . . ?
B1 C13 C14 C15 -173.1(6) . . . . ?
C18 C13 C14 C19 177.4(6) . . . . ?
B1 C13 C14 C19 2.6(9) . . . . ?
C13 C14 C15 C16 -1.2(10) . . . . ?
C19 C14 C15 C16 -176.6(7) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C14 C15 C16 C22 178.8(7) . . . . ?
C15 C16 C17 C18 -0.1(12) . . . . ?
C22 C16 C17 C18 -178.6(8) . . . . ?
C16 C17 C18 C13 0.7(12) . . . . ?
C16 C17 C18 C28 -167.4(14) . . . . ?
C16 C17 C18 C25 176.2(9) . . . . ?
C14 C13 C18 C17 -1.5(10) . . . . ?
B1 C13 C18 C17 173.0(7) . . . . ?
C14 C13 C18 C28 168.9(10) . . . . ?
B1 C13 C18 C28 -16.6(13) . . . . ?
C14 C13 C18 C25 -176.1(9) . . . . ?
B1 C13 C18 C25 -1.6(13) . . . . ?
C15 C14 C19 C20 -49.4(9) . . . . ?
C13 C14 C19 C20 135.2(7) . . . . ?
C15 C14 C19 C21 79.1(8) . . . . ?
C13 C14 C19 C21 -96.3(7) . . . . ?
C17 C16 C22 C23 -109.1(9) . . . . ?
C15 C16 C22 C23 72.4(10) . . . . ?
C17 C16 C22 C24 124.1(9) . . . . ?
C15 C16 C22 C24 -54.3(11) . . . . ?
C17 C18 C25 C27 -138.8(17) . . . . ?
C13 C18 C25 C27 36(2) . . . . ?
C17 C18 C25 C26 102.2(17) . . . . ?
C13 C18 C25 C26 -82.9(16) . . . . ?
C17 C18 C28 C30 -87.9(19) . . . . ?
C13 C18 C28 C30 103(2) . . . . ?
C17 C18 C28 C29 34(3) . . . . ?
C13 C18 C28 C29 -135(2) . . . . ?
C3 C4 N1 C31 -86.9(6) . . . . ?
C5 C4 N1 C31 94.5(6) . . . . ?
C3 C4 N1 C38 73.1(6) . . . . ?
C5 C4 N1 C38 -105.5(6) . . . . ?
C38 N1 C31 C36 18.6(7) . . . . ?
C4 N1 C31 C36 178.1(5) . . . . ?
C38 N1 C31 C32 -162.3(5) . . . . ?
C4 N1 C31 C32 -2.8(7) . . . . ?
C36 C31 C32 C33 2.5(8) . . . . ?
N1 C31 C32 C33 -176.6(5) . . . . ?
C31 C32 C33 C34 -0.9(8) . . . . ?
C32 C33 C34 C35 -1.5(8) . . . . ?
C32 C33 C34 C37 176.5(5) . . . . ?
C33 C34 C35 C36 2.3(8) . . . . ?
C37 C34 C35 C36 -175.8(5) . . . . ?
N1 C31 C36 C35 177.3(5) . . . . ?
C32 C31 C36 C35 -1.8(7) . . . . ?
N1 C31 C36 C45 1.7(8) . . . . ?
C32 C31 C36 C45 -177.4(5) . . . . ?
C34 C35 C36 C31 -0.6(8) . . . . ?
C34 C35 C36 C45 175.1(5) . . . . ?
C31 N1 C38 C39 164.2(5) . . . . ?
C4 N1 C38 C39 4.6(7) . . . . ?
C31 N1 C38 C43 -15.8(7) . . . . ?
C4 N1 C38 C43 -175.4(5) . . . . ?
C43 C38 C39 C40 2.4(8) . . . . ?
N1 C38 C39 C40 -177.6(5) . . . . ?
C38 C39 C40 C41 1.3(9) . . . . ?
C39 C40 C41 C42 -3.3(8) . . . . ?
C39 C40 C41 C44 175.4(6) . . . . ?
C40 C41 C42 C43 1.6(9) . . . . ?
C44 C41 C42 C43 -177.1(6) . . . . ?
C41 C42 C43 C38 2.0(8) . . . . ?
C41 C42 C43 C45 -174.6(5) . . . . ?
C39 C38 C43 C42 -4.0(8) . . . . ?
N1 C38 C43 C42 176.0(5) . . . . ?
C39 C38 C43 C45 172.7(5) . . . . ?
N1 C38 C43 C45 -7.4(8) . . . . ?
C42 C43 C45 C36 -158.8(5) . . . . ?
C38 C43 C45 C36 24.7(7) . . . . ?
C42 C43 C45 C52 -33.1(7) . . . . ?
C38 C43 C45 C52 150.4(5) . . . . ?
C42 C43 C45 C46 80.1(6) . . . . ?
C38 C43 C45 C46 -96.4(6) . . . . ?
C31 C36 C45 C43 -21.9(7) . . . . ?
C35 C36 C45 C43 162.5(5) . . . . ?
C31 C36 C45 C52 -148.3(5) . . . . ?
C35 C36 C45 C52 36.0(6) . . . . ?
C31 C36 C45 C46 101.0(6) . . . . ?
C35 C36 C45 C46 -74.6(6) . . . . ?
C43 C45 C46 C47 60.2(7) . . . . ?
C36 C45 C46 C47 -62.2(7) . . . . ?
C52 C45 C46 C47 -179.5(5) . . . . ?
C43 C45 C46 C51 -121.3(5) . . . . ?
C36 C45 C46 C51 116.3(5) . . . . ?
C52 C45 C46 C51 -1.0(5) . . . . ?
C51 C46 C47 C48 -0.4(8) . . . . ?
C45 C46 C47 C48 178.0(5) . . . . ?
C46 C47 C48 C49 0.7(9) . . . . ?
C47 C48 C49 C50 -0.8(9) . . . . ?
C48 C49 C50 C51 0.4(9) . . . . ?
C49 C50 C51 C46 -0.1(8) . . . . ?
C49 C50 C51 C57 -178.8(6) . . . . ?
C47 C46 C51 C50 0.1(8) . . . . ?
C45 C46 C51 C50 -178.6(5) . . . . ?
C47 C46 C51 C57 179.1(5) . . . . ?
C45 C46 C51 C57 0.4(6) . . . . ?
C43 C45 C52 C53 -60.3(7) . . . . ?
C36 C45 C52 C53 65.0(7) . . . . ?
C46 C45 C52 C53 -179.8(5) . . . . ?
C43 C45 C52 C57 120.8(5) . . . . ?
C36 C45 C52 C57 -114.0(5) . . . . ?
C46 C45 C52 C57 1.3(5) . . . . ?
C57 C52 C53 C54 -1.4(8) . . . . ?
C45 C52 C53 C54 179.8(5) . . . . ?
C52 C53 C54 C55 1.7(9) . . . . ?
C53 C54 C55 C56 0.5(9) . . . . ?
C54 C55 C56 C57 -3.1(9) . . . . ?
C55 C56 C57 C52 3.4(8) . . . . ?
C55 C56 C57 C51 -177.9(5) . . . . ?
C53 C52 C57 C56 -1.2(8) . . . . ?
C45 C52 C57 C56 177.8(5) . . . . ?
C53 C52 C57 C51 179.8(5) . . . . ?
C45 C52 C57 C51 -1.1(6) . . . . ?
C50 C51 C57 C56 0.5(10) . . . . ?
C46 C51 C57 C56 -178.3(5) . . . . ?
C50 C51 C57 C52 179.3(6) . . . . ?
C46 C51 C57 C52 0.4(6) . . . . ?
O2 C59 O3 C60 -2.8(13) . . . . ?
C58 C59 O3 C60 -178.2(10) . . . . ?
C59 O3 C60 C61 -174.3(8) . . . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.052

