# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_shelxl
_audit_creation_date             2014-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H64 B N3, C2.5 H5.5'
_chemical_formula_sum            'C39.50 H70 B N3'
_chemical_formula_weight         597.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.415(5)
_cell_length_b                   18.243(4)
_cell_length_c                   17.305(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.471(2)
_cell_angle_gamma                90.00
_cell_volume                     7877(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32951
_diffrn_reflns_theta_full        34.36
_diffrn_reflns_theta_max         34.36
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9443
_reflns_number_total             15374
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         15374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0961P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1813
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H3S1(0.5) H3S2(0.5)
 Fixed U12: C3S(0)
 Fixed U23: C3S(0)
 Fixed Uiso: H1S1(0.207) H1S2(0.207) H1S3(0.207) H2S1(0.105) H2S2(0.105)
 H3S1(0.087) H3S2(0.087)
 Fixed X: H1S1(0.5033) H1S2(0.5605) H1S3(0.5562) H2S1(0.5609) H2S2(0.5778)
 C3S(0.5) H3S1(0.5104) H3S2(0.4896)
 Fixed Y: H1S1(0.0349) H1S2(-0.0012) H1S3(0.0683) H2S1(0.0682) H2S2(0.133)
 H3S1(0.1728) H3S2(0.1728)
 Fixed Z: H1S1(0.1487) H1S2(0.2037) H1S3(0.1447) H2S1(0.3103) H2S2(0.2645)
 C3S(0.25) H3S1(0.3004) H3S2(0.1996)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.85972(4) 0.15587(6) 0.39362(6) 0.01496(18) Uani 1 1 d . . .
N2 N 0.68216(4) 0.14362(6) 0.02210(6) 0.0183(2) Uani 1 1 d . . .
N3 N 0.64937(4) 0.27784(6) 0.15887(6) 0.01707(19) Uani 1 1 d . . .
B1 B 0.78710(5) 0.17992(8) 0.24760(8) 0.0159(2) Uani 1 1 d . . .
C1 C 0.72931(5) 0.19152(6) 0.17885(7) 0.0154(2) Uani 1 1 d . . .
C2 C 0.67994(4) 0.22765(6) 0.14443(7) 0.0151(2) Uani 1 1 d . . .
C3 C 0.69278(5) 0.17889(6) 0.09452(7) 0.0156(2) Uani 1 1 d . . .
C4 C 0.80434(4) 0.16099(6) 0.33760(7) 0.01375(19) Uani 1 1 d . . .
C5 C 0.77347(4) 0.13304(6) 0.38833(7) 0.01371(19) Uani 1 1 d . . .
C6 C 0.81580(5) 0.13622(7) 0.48123(7) 0.0158(2) Uani 1 1 d . . .
C7 C 0.87100(5) 0.12720(7) 0.47921(7) 0.0166(2) Uani 1 1 d . . .
C8 C 0.89979(4) 0.18961(7) 0.37328(7) 0.0153(2) Uani 1 1 d . . .
C9 C 0.93047(5) 0.14700(7) 0.34179(7) 0.0180(2) Uani 1 1 d . . .
C10 C 0.97165(5) 0.18087(8) 0.32737(7) 0.0223(3) Uani 1 1 d . . .
C11 C 0.98120(5) 0.25524(9) 0.33946(8) 0.0241(3) Uani 1 1 d . . .
C12 C 0.94896(5) 0.29770(8) 0.36561(8) 0.0216(2) Uani 1 1 d . . .
C13 C 0.90815(5) 0.26606(7) 0.38325(7) 0.0174(2) Uani 1 1 d . . .
C14 C 0.72557(5) 0.18161(7) 0.37833(7) 0.0162(2) Uani 1 1 d . . .
C15 C 0.69592(5) 0.15758(8) 0.43205(8) 0.0222(2) Uani 1 1 d . . .
C16 C 0.75492(5) 0.05251(7) 0.36449(8) 0.0190(2) Uani 1 1 d . . .
C17 C 0.70512(6) 0.04119(8) 0.28231(9) 0.0248(3) Uani 1 1 d . . .
C18 C 0.91424(5) 0.17116(9) 0.54991(7) 0.0229(3) Uani 1 1 d . . .
C19 C 0.88931(6) 0.04664(8) 0.49118(8) 0.0234(3) Uani 1 1 d . . .
C20 C 0.91828(5) 0.06689(8) 0.31817(8) 0.0218(2) Uani 1 1 d . . .
C21 C 0.96636(6) 0.01727(10) 0.36512(10) 0.0316(3) Uani 1 1 d . . .
C22 C 0.89890(6) 0.05639(9) 0.22176(9) 0.0278(3) Uani 1 1 d . . .
C23 C 0.87365(5) 0.31611(7) 0.41001(8) 0.0200(2) Uani 1 1 d . . .
C24 C 0.90696(6) 0.36601(8) 0.48445(9) 0.0278(3) Uani 1 1 d . . .
C25 C 0.83718(6) 0.36265(8) 0.33438(10) 0.0277(3) Uani 1 1 d . . .
C26 C 0.72289(5) 0.09345(7) 0.01600(8) 0.0212(2) Uani 1 1 d . . .
C27 C 0.77088(6) 0.13576(10) 0.01720(9) 0.0293(3) Uani 1 1 d . . .
C28 C 0.73929(6) 0.03449(8) 0.08456(9) 0.0268(3) Uani 1 1 d . . .
C29 C 0.63005(5) 0.15052(8) -0.05145(7) 0.0218(2) Uani 1 1 d . . .
C30 C 0.59872(7) 0.07919(10) -0.06759(13) 0.0406(4) Uani 1 1 d . . .
C31 C 0.63636(7) 0.17761(12) -0.12985(9) 0.0372(4) Uani 1 1 d . . .
C32 C 0.67532(5) 0.32450(7) 0.23472(7) 0.0177(2) Uani 1 1 d . . .
C33 C 0.64174(6) 0.32868(9) 0.28604(9) 0.0266(3) Uani 1 1 d . . .
C34 C 0.68809(6) 0.40026(8) 0.21145(9) 0.0261(3) Uani 1 1 d . . .
C35 C 0.59659(5) 0.29979(8) 0.09324(8) 0.0226(3) Uani 1 1 d . . .
C36 C 0.55731(6) 0.23634(10) 0.07274(10) 0.0312(3) Uani 1 1 d . . .
C37 C 0.60065(6) 0.33406(9) 0.01565(9) 0.0276(3) Uani 1 1 d . . .
C1S C 0.54148(16) 0.0450(3) 0.1815(4) 0.1381(19) Uani 1 1 d . . .
H1S1 H 0.5033 0.0349 0.1487 0.207 Uiso 1 1 calc R . .
H1S2 H 0.5605 -0.0012 0.2037 0.207 Uiso 1 1 calc R . .
H1S3 H 0.5562 0.0683 0.1447 0.207 Uiso 1 1 calc R . .
C2S C 0.54880(12) 0.09779(19) 0.2577(2) 0.0872(9) Uani 1 1 d . . .
H2S1 H 0.5609 0.0682 0.3103 0.105 Uiso 1 1 calc R . .
H2S2 H 0.5778 0.1330 0.2645 0.105 Uiso 1 1 calc R . .
C3S C 0.5000 0.1406(2) 0.2500 0.0728(10) Uani 1 2 d S . .
H3S1 H 0.5104 0.1728 0.3004 0.087 Uiso 0.50 1 calc PR . .
H3S2 H 0.4896 0.1728 0.1996 0.087 Uiso 0.50 1 calc PR . .
H6A H 0.8127(7) 0.1870(12) 0.5039(13) 0.0327(6) Uiso 1 1 d . . .
H6B H 0.8079(7) 0.1007(11) 0.5167(13) 0.0327(6) Uiso 1 1 d . . .
H10 H 0.9938(7) 0.1511(11) 0.3059(13) 0.0327(6) Uiso 1 1 d . . .
H11 H 1.0102(8) 0.2774(11) 0.3294(12) 0.0327(6) Uiso 1 1 d . . .
H12 H 0.9551(7) 0.3510(12) 0.3734(12) 0.0327(6) Uiso 1 1 d . . .
H14A H 0.7382(7) 0.2314(12) 0.3925(12) 0.0327(6) Uiso 1 1 d . . .
H14B H 0.7012(7) 0.1836(11) 0.3174(13) 0.0327(6) Uiso 1 1 d . . .
H15A H 0.6805(7) 0.1071(12) 0.4152(12) 0.0327(6) Uiso 1 1 d . . .
H15B H 0.6641(7) 0.1902(11) 0.4216(12) 0.0327(6) Uiso 1 1 d . . .
H15C H 0.7200(8) 0.1563(11) 0.4934(13) 0.0327(6) Uiso 1 1 d . . .
H16A H 0.7848(7) 0.0249(11) 0.3610(12) 0.0327(6) Uiso 1 1 d . . .
H16B H 0.7489(7) 0.0275(11) 0.4127(12) 0.0327(6) Uiso 1 1 d . . .
H17A H 0.6723(7) 0.0641(11) 0.2866(13) 0.0327(6) Uiso 1 1 d . . .
H17B H 0.6982(7) -0.0102(12) 0.2693(12) 0.0327(6) Uiso 1 1 d . . .
H17C H 0.7111(7) 0.0621(11) 0.2355(13) 0.0327(6) Uiso 1 1 d . . .
H18A H 0.9471(8) 0.1704(11) 0.5418(12) 0.0327(6) Uiso 1 1 d . . .
H18B H 0.9200(7) 0.1474(11) 0.6065(12) 0.0327(6) Uiso 1 1 d . . .
H18C H 0.9038(7) 0.2243(12) 0.5492(12) 0.0327(6) Uiso 1 1 d . . .
H19A H 0.8638(7) 0.0139(11) 0.4449(12) 0.0327(6) Uiso 1 1 d . . .
H19B H 0.8925(7) 0.0273(11) 0.5447(13) 0.0327(6) Uiso 1 1 d . . .
H19C H 0.9235(8) 0.0424(11) 0.4905(12) 0.0327(6) Uiso 1 1 d . . .
H20 H 0.8885(7) 0.0541(11) 0.3335(13) 0.0327(6) Uiso 1 1 d . . .
H21A H 0.9926(7) 0.0246(11) 0.3425(12) 0.0327(6) Uiso 1 1 d . . .
H21B H 0.9554(7) -0.0350(12) 0.3520(12) 0.0327(6) Uiso 1 1 d . . .
H21C H 0.9833(7) 0.0281(11) 0.4291(13) 0.0327(6) Uiso 1 1 d . . .
H22A H 0.8677(8) 0.0856(11) 0.1880(13) 0.0327(6) Uiso 1 1 d . . .
H22B H 0.8886(7) 0.0034(12) 0.2050(12) 0.0327(6) Uiso 1 1 d . . .
H22C H 0.9269(7) 0.0690(11) 0.2005(13) 0.0327(6) Uiso 1 1 d . . .
H23 H 0.8521(7) 0.2854(11) 0.4280(12) 0.0327(6) Uiso 1 1 d . . .
H24A H 0.9336(7) 0.3377(11) 0.5365(13) 0.0327(6) Uiso 1 1 d . . .
H24B H 0.8795(7) 0.3972(11) 0.5034(13) 0.0327(6) Uiso 1 1 d . . .
H24C H 0.9296(7) 0.4026(11) 0.4681(13) 0.0327(6) Uiso 1 1 d . . .
H25A H 0.8583(8) 0.3941(11) 0.3163(13) 0.0327(6) Uiso 1 1 d . . .
H25B H 0.8145(8) 0.3918(11) 0.3514(13) 0.0327(6) Uiso 1 1 d . . .
H25C H 0.8155(8) 0.3317(11) 0.2893(13) 0.0327(6) Uiso 1 1 d . . .
H26 H 0.7037(7) 0.0689(11) -0.0415(13) 0.0327(6) Uiso 1 1 d . . .
H27A H 0.7613(7) 0.1706(11) -0.0278(13) 0.0327(6) Uiso 1 1 d . . .
H27B H 0.7966(8) 0.1045(11) 0.0098(13) 0.0327(6) Uiso 1 1 d . . .
H27C H 0.7895(8) 0.1616(11) 0.0723(13) 0.0327(6) Uiso 1 1 d . . .
H28A H 0.7598(7) 0.0568(11) 0.1409(13) 0.0327(6) Uiso 1 1 d . . .
H28B H 0.7633(7) -0.0002(11) 0.0731(12) 0.0327(6) Uiso 1 1 d . . .
H28C H 0.7069(7) 0.0062(11) 0.0802(12) 0.0327(6) Uiso 1 1 d . . .
H29 H 0.6116(7) 0.1887(11) -0.0355(12) 0.0327(6) Uiso 1 1 d . . .
H30A H 0.6167(7) 0.0411(12) -0.0840(13) 0.0327(6) Uiso 1 1 d . . .
H30B H 0.5637(8) 0.0884(11) -0.1110(13) 0.0327(6) Uiso 1 1 d . . .
H30C H 0.5954(7) 0.0620(11) -0.0139(13) 0.0327(6) Uiso 1 1 d . . .
H31A H 0.6554(8) 0.2255(12) -0.1176(12) 0.0327(6) Uiso 1 1 d . . .
H31B H 0.6011(8) 0.1877(11) -0.1753(13) 0.0327(6) Uiso 1 1 d . . .
H31C H 0.6561(8) 0.1450(12) -0.1456(13) 0.0327(6) Uiso 1 1 d . . .
H32 H 0.7097(7) 0.3000(11) 0.2694(13) 0.0327(6) Uiso 1 1 d . . .
H33A H 0.6077(8) 0.3568(11) 0.2555(13) 0.0327(6) Uiso 1 1 d . . .
H33B H 0.6622(7) 0.3514(11) 0.3395(13) 0.0327(6) Uiso 1 1 d . . .
H33C H 0.6350(7) 0.2812(12) 0.3002(12) 0.0327(6) Uiso 1 1 d . . .
H34A H 0.7096(7) 0.3976(11) 0.1790(13) 0.0327(6) Uiso 1 1 d . . .
H34B H 0.7080(7) 0.4284(11) 0.2619(13) 0.0327(6) Uiso 1 1 d . . .
H34C H 0.6549(8) 0.4262(11) 0.1787(13) 0.0327(6) Uiso 1 1 d . . .
H35 H 0.5832(7) 0.3395(11) 0.1221(12) 0.0327(6) Uiso 1 1 d . . .
H36A H 0.5687(7) 0.1942(12) 0.0494(13) 0.0327(6) Uiso 1 1 d . . .
H36B H 0.5238(8) 0.2525(11) 0.0321(13) 0.0327(6) Uiso 1 1 d . . .
H36C H 0.5522(7) 0.2206(11) 0.1221(13) 0.0327(6) Uiso 1 1 d . . .
H37A H 0.6233(7) 0.3770(12) 0.0315(12) 0.0327(6) Uiso 1 1 d . . .
H37B H 0.5644(8) 0.3470(11) -0.0240(13) 0.0327(6) Uiso 1 1 d . . .
H37C H 0.6165(7) 0.2995(11) -0.0099(13) 0.0327(6) Uiso 1 1 d . . .
H1 H 0.8168(7) 0.1854(11) 0.2199(13) 0.0327(6) Uiso 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
N1 C4 1.4262(15) . ?
N1 C7 1.4776(14) . ?
N1 C8 1.4248(15) . ?
N2 C3 1.3292(15) . ?
N2 C26 1.4810(16) . ?
N2 C29 1.4734(16) . ?
N3 C2 1.3329(15) . ?
N3 C32 1.4763(15) . ?
N3 C35 1.4774(16) . ?
B1 C1 1.5521(17) . ?
B1 C4 1.4692(16) . ?
B1 H1 1.107(19) . ?
C1 C2 1.3976(16) . ?
C1 C3 1.4053(16) . ?
C2 C3 1.3832(16) . ?
C4 C5 1.5371(15) . ?
C5 C6 1.5456(16) . ?
C5 C14 1.5332(16) . ?
C5 C16 1.5534(17) . ?
C6 C7 1.5370(17) . ?
C6 H6A 1.02(2) . ?
C6 H6B 0.98(2) . ?
C7 C18 1.5310(18) . ?
C7 C19 1.5391(19) . ?
C8 C9 1.4101(16) . ?
C8 C13 1.4122(18) . ?
C9 C10 1.3972(18) . ?
C9 C20 1.517(2) . ?
C10 C11 1.381(2) . ?
C10 H10 0.99(2) . ?
C11 C12 1.385(2) . ?
C11 H11 0.970(19) . ?
C12 C13 1.4006(17) . ?
C12 H12 0.99(2) . ?
C13 C23 1.5183(18) . ?
C14 C15 1.5308(17) . ?
C14 H14A 0.97(2) . ?
C14 H14B 0.99(2) . ?
C15 H15A 1.01(2) . ?
C15 H15B 1.009(19) . ?
C15 H15C 0.99(2) . ?
C16 C17 1.5232(19) . ?
C16 H16A 0.984(19) . ?
C16 H16B 1.02(2) . ?
C17 H17A 1.023(19) . ?
C17 H17B 0.97(2) . ?
C17 H17C 0.97(2) . ?
C18 H18A 0.966(19) . ?
C18 H18B 1.02(2) . ?
C18 H18C 1.01(2) . ?
C19 H19A 1.01(2) . ?
C19 H19B 0.96(2) . ?
C19 H19C 0.945(19) . ?
C20 C21 1.526(2) . ?
C20 C22 1.5389(19) . ?
C20 H20 0.985(19) . ?
C21 H21A 0.961(19) . ?
C21 H21B 1.00(2) . ?
C21 H21C 1.03(2) . ?
C22 H22A 0.97(2) . ?
C22 H22B 1.02(2) . ?
C22 H22C 1.007(19) . ?
C23 C24 1.5321(19) . ?
C23 C25 1.5328(19) . ?
C23 H23 0.95(2) . ?
C24 H24A 1.03(2) . ?
C24 H24B 1.096(19) . ?
C24 H24C 1.03(2) . ?
C25 H25A 0.96(2) . ?
C25 H25B 0.95(2) . ?
C25 H25C 0.95(2) . ?
C26 C27 1.518(2) . ?
C26 C28 1.525(2) . ?
C26 H26 1.02(2) . ?
C27 H27A 0.95(2) . ?
C27 H27B 0.95(2) . ?
C27 H27C 0.99(2) . ?
C28 H28A 0.99(2) . ?
C28 H28B 0.990(19) . ?
C28 H28C 1.002(19) . ?
C29 C30 1.520(2) . ?
C29 C31 1.520(2) . ?
C29 H29 0.97(2) . ?
C30 H30A 0.96(2) . ?
C30 H30B 0.96(2) . ?
C30 H30C 1.02(2) . ?
C31 H31A 1.00(2) . ?
C31 H31B 0.978(19) . ?
C31 H31C 0.92(2) . ?
C32 C33 1.5228(18) . ?
C32 C34 1.5204(19) . ?
C32 H32 0.989(19) . ?
C33 H33A 1.00(2) . ?
C33 H33B 0.96(2) . ?
C33 H33C 0.94(2) . ?
C34 H34A 0.97(2) . ?
C34 H34B 0.96(2) . ?
C34 H34C 0.97(2) . ?
C35 C36 1.520(2) . ?
C35 C37 1.526(2) . ?
C35 H35 1.03(2) . ?
C36 H36A 0.98(2) . ?
C36 H36B 0.94(2) . ?
C36 H36C 0.96(2) . ?
C37 H37A 0.97(2) . ?
C37 H37B 0.97(2) . ?
C37 H37C 0.97(2) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C1S C2S 1.579(7) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C2S C3S 1.507(4) . ?
C3S C2S 1.507(4) 2_655 ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?

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
C4 N1 C7 115.23(9) . . ?
C8 N1 C4 121.09(9) . . ?
C8 N1 C7 122.54(9) . . ?
C3 N2 C26 119.30(10) . . ?
C3 N2 C29 121.89(10) . . ?
C29 N2 C26 118.76(10) . . ?
C2 N3 C32 116.99(9) . . ?
C2 N3 C35 122.25(10) . . ?
C32 N3 C35 119.01(10) . . ?
C1 B1 H1 110.9(10) . . ?
C4 B1 C1 128.50(10) . . ?
C4 B1 H1 120.6(10) . . ?
C2 C1 B1 153.10(11) . . ?
C2 C1 C3 59.14(8) . . ?
C3 C1 B1 146.70(11) . . ?
N3 C2 C1 144.81(11) . . ?
N3 C2 C3 154.32(11) . . ?
C3 C2 C1 60.71(8) . . ?
N2 C3 C1 147.33(11) . . ?
N2 C3 C2 152.51(11) . . ?
C2 C3 C1 60.15(8) . . ?
N1 C4 B1 121.35(10) . . ?
N1 C4 C5 105.85(9) . . ?
B1 C4 C5 132.22(10) . . ?
C4 C5 C6 103.16(9) . . ?
C4 C5 C16 111.05(9) . . ?
C6 C5 C16 109.51(9) . . ?
C14 C5 C4 113.09(9) . . ?
C14 C5 C6 109.54(9) . . ?
C14 C5 C16 110.23(9) . . ?
C5 C6 H6A 106.7(11) . . ?
C5 C6 H6B 111.2(12) . . ?
C7 C6 C5 107.12(9) . . ?
C7 C6 H6A 110.1(10) . . ?
C7 C6 H6B 114.9(11) . . ?
H6A C6 H6B 106.5(17) . . ?
N1 C7 C6 100.70(9) . . ?
N1 C7 C18 112.76(10) . . ?
N1 C7 C19 113.21(9) . . ?
C6 C7 C19 111.63(10) . . ?
C18 C7 C6 111.68(10) . . ?
C18 C7 C19 106.93(10) . . ?
C9 C8 N1 120.10(11) . . ?
C9 C8 C13 119.95(10) . . ?
C13 C8 N1 119.94(10) . . ?
C8 C9 C20 122.36(11) . . ?
C10 C9 C8 118.72(12) . . ?
C10 C9 C20 118.82(11) . . ?
C9 C10 H10 119.3(11) . . ?
C11 C10 C9 121.59(12) . . ?
C11 C10 H10 119.1(11) . . ?
C10 C11 C12 119.50(12) . . ?
C10 C11 H11 120.0(11) . . ?
C12 C11 H11 120.5(12) . . ?
C11 C12 C13 121.09(13) . . ?
C11 C12 H12 120.1(11) . . ?
C13 C12 H12 118.8(11) . . ?
C8 C13 C23 122.76(10) . . ?
C12 C13 C8 118.96(11) . . ?
C12 C13 C23 118.25(12) . . ?
C5 C14 H14A 108.3(11) . . ?
C5 C14 H14B 108.1(11) . . ?
C15 C14 C5 114.29(10) . . ?
C15 C14 H14A 109.9(11) . . ?
C15 C14 H14B 111.3(11) . . ?
H14A C14 H14B 104.5(17) . . ?
C14 C15 H15A 110.7(11) . . ?
C14 C15 H15B 111.1(11) . . ?
C14 C15 H15C 111.8(11) . . ?
H15A C15 H15B 105.0(15) . . ?
H15A C15 H15C 107.6(17) . . ?
H15B C15 H15C 110.3(16) . . ?
C5 C16 H16A 108.2(11) . . ?
C5 C16 H16B 110.6(11) . . ?
C17 C16 C5 116.38(11) . . ?
C17 C16 H16A 108.7(11) . . ?
C17 C16 H16B 108.4(10) . . ?
H16A C16 H16B 103.9(16) . . ?
C16 C17 H17A 110.6(11) . . ?
C16 C17 H17B 111.4(11) . . ?
C16 C17 H17C 109.3(11) . . ?
H17A C17 H17B 108.7(16) . . ?
H17A C17 H17C 111.0(16) . . ?
H17B C17 H17C 105.8(17) . . ?
C7 C18 H18A 109.6(12) . . ?
C7 C18 H18B 107.8(11) . . ?
C7 C18 H18C 111.8(11) . . ?
H18A C18 H18B 110.5(16) . . ?
H18A C18 H18C 106.8(16) . . ?
H18B C18 H18C 110.5(16) . . ?
C7 C19 H19A 112.2(11) . . ?
C7 C19 H19B 112.0(12) . . ?
C7 C19 H19C 110.2(12) . . ?
H19A C19 H19B 107.7(16) . . ?
H19A C19 H19C 107.8(16) . . ?
H19B C19 H19C 106.7(16) . . ?
C9 C20 C21 112.50(12) . . ?
C9 C20 C22 110.52(11) . . ?
C9 C20 H20 105.6(12) . . ?
C21 C20 C22 109.72(12) . . ?
C21 C20 H20 110.2(11) . . ?
C22 C20 H20 108.1(11) . . ?
C20 C21 H21A 109.2(12) . . ?
C20 C21 H21B 109.5(11) . . ?
C20 C21 H21C 111.4(11) . . ?
H21A C21 H21B 104.3(17) . . ?
H21A C21 H21C 109.4(16) . . ?
H21B C21 H21C 112.8(16) . . ?
C20 C22 H22A 114.1(12) . . ?
C20 C22 H22B 111.0(11) . . ?
C20 C22 H22C 113.3(11) . . ?
H22A C22 H22B 106.2(16) . . ?
H22A C22 H22C 105.6(16) . . ?
H22B C22 H22C 106.1(16) . . ?
C13 C23 C24 112.60(11) . . ?
C13 C23 C25 109.95(11) . . ?
C13 C23 H23 107.2(12) . . ?
C24 C23 C25 109.85(12) . . ?
C24 C23 H23 107.9(12) . . ?
C25 C23 H23 109.3(11) . . ?
C23 C24 H24A 113.3(11) . . ?
C23 C24 H24B 108.4(10) . . ?
C23 C24 H24C 111.8(11) . . ?
H24A C24 H24B 108.9(16) . . ?
H24A C24 H24C 106.1(15) . . ?
H24B C24 H24C 108.2(15) . . ?
C23 C25 H25A 110.0(12) . . ?
C23 C25 H25B 108.9(12) . . ?
C23 C25 H25C 109.8(12) . . ?
H25A C25 H25B 109.2(17) . . ?
H25A C25 H25C 110.2(18) . . ?
H25B C25 H25C 108.8(17) . . ?
N2 C26 C27 111.07(11) . . ?
N2 C26 C28 111.61(11) . . ?
N2 C26 H26 104.0(10) . . ?
C27 C26 C28 111.94(12) . . ?
C27 C26 H26 109.4(10) . . ?
C28 C26 H26 108.5(11) . . ?
C26 C27 H27A 112.5(11) . . ?
C26 C27 H27B 112.2(12) . . ?
C26 C27 H27C 110.7(11) . . ?
H27A C27 H27B 105.0(17) . . ?
H27A C27 H27C 109.0(17) . . ?
H27B C27 H27C 107.2(16) . . ?
C26 C28 H28A 109.9(11) . . ?
C26 C28 H28B 107.5(11) . . ?
C26 C28 H28C 109.8(11) . . ?
H28A C28 H28B 107.9(15) . . ?
H28A C28 H28C 114.2(16) . . ?
H28B C28 H28C 107.3(16) . . ?
N2 C29 C30 110.95(12) . . ?
N2 C29 C31 111.76(12) . . ?
N2 C29 H29 104.4(11) . . ?
C30 C29 H29 110.3(11) . . ?
C31 C29 C30 112.27(13) . . ?
C31 C29 H29 106.7(12) . . ?
C29 C30 H30A 110.7(11) . . ?
C29 C30 H30B 107.5(12) . . ?
C29 C30 H30C 110.6(11) . . ?
H30A C30 H30B 111.5(17) . . ?
H30A C30 H30C 107.2(17) . . ?
H30B C30 H30C 109.3(16) . . ?
C29 C31 H31A 109.8(11) . . ?
C29 C31 H31B 109.8(11) . . ?
C29 C31 H31C 110.8(13) . . ?
H31A C31 H31B 105.2(17) . . ?
H31A C31 H31C 108.0(17) . . ?
H31B C31 H31C 113.1(18) . . ?
N3 C32 C33 111.24(11) . . ?
N3 C32 C34 111.57(10) . . ?
N3 C32 H32 105.5(11) . . ?
C33 C32 H32 108.8(11) . . ?
C34 C32 C33 111.72(11) . . ?
C34 C32 H32 107.8(11) . . ?
C32 C33 H33A 112.0(11) . . ?
C32 C33 H33B 109.3(11) . . ?
C32 C33 H33C 109.8(12) . . ?
H33A C33 H33B 109.5(16) . . ?
H33A C33 H33C 111.7(17) . . ?
H33B C33 H33C 104.4(17) . . ?
C32 C34 H34A 111.7(12) . . ?
C32 C34 H34B 110.5(12) . . ?
C32 C34 H34C 109.5(11) . . ?
H34A C34 H34B 107.5(16) . . ?
H34A C34 H34C 109.5(17) . . ?
H34B C34 H34C 108.1(17) . . ?
N3 C35 C36 110.28(12) . . ?
N3 C35 C37 112.47(11) . . ?
N3 C35 H35 104.5(11) . . ?
C36 C35 C37 114.18(11) . . ?
C36 C35 H35 106.7(11) . . ?
C37 C35 H35 108.0(11) . . ?
C35 C36 H36A 112.2(11) . . ?
C35 C36 H36B 108.2(12) . . ?
C35 C36 H36C 111.6(12) . . ?
H36A C36 H36B 108.5(17) . . ?
H36A C36 H36C 108.7(17) . . ?
H36B C36 H36C 107.4(16) . . ?
C35 C37 H37A 110.8(12) . . ?
C35 C37 H37B 107.1(12) . . ?
C35 C37 H37C 110.1(12) . . ?
H37A C37 H37B 110.5(17) . . ?
H37A C37 H37C 107.5(16) . . ?
H37B C37 H37C 110.8(17) . . ?
H1S1 C1S H1S2 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
C1S C2S H2S1 108.2 . . ?
C1S C2S H2S2 108.2 . . ?
H2S1 C2S H2S2 107.4 . . ?
C3S C2S C1S 116.2(3) . . ?
C3S C2S H2S1 108.2 . . ?
C3S C2S H2S2 108.2 . . ?
C2S C3S C2S 117.5(4) 2_655 . ?
C2S C3S H3S1 107.9 2_655 . ?
C2S C3S H3S1 107.9 . . ?
C2S C3S H3S2 107.9 2_655 . ?
C2S C3S H3S2 107.9 . . ?
H3S1 C3S H3S2 107.2 . . ?

_database_code_depnum_ccdc_archive 'CCDC 1001683'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_gb_mm3_0m
_audit_creation_date             2014-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H54 B N3'
_chemical_formula_sum            'C35 H54 B N3'
_chemical_formula_weight         527.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.2182(7)
_cell_length_b                   9.3515(4)
_cell_length_c                   21.6436(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.492(2)
_cell_angle_gamma                90
_cell_volume                     3178.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.7454
_shelx_estimated_absorpt_T_min   0.7220
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0495 before and 0.0422 after correction.
The Ratio of minimum to maximum transmission is 0.9686.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22614
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         1.413
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4873
_reflns_number_total             6500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0937P)²+0.5412P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.035) H1B(0.035) H1C(0.035) H2(0.022) H9(0.03) H10(0.034)
 H11(0.031) H12(0.025) H14(0.023) H15A(0.041) H15B(0.041) H15C(0.041)
 H16A(0.04) H16B(0.04) H16C(0.04) H17(0.022) H18A(0.036) H18B(0.036)
 H18C(0.036) H19A(0.042) H19B(0.042) H19C(0.042) H20A(0.043) H20B(0.043)
 H22A(0.031) H22B(0.031) H23A(0.062) H23B(0.062) H23C(0.062) H24A(0.026)
 H24B(0.026) H25A(0.047) H25B(0.047) H25C(0.047) H26A(0.045) H26B(0.045)
 H26C(0.045) H27A(0.064) H27B(0.064) H27C(0.064) H28A(0.038) H28B(0.038)
 H28C(0.038) H29(0.024) H30(0.025) H31(0.023) H33(0.023) H34A(0.038)
 H34B(0.038) H34C(0.038) H35A(0.041) H35B(0.041) H35C(0.041) H1(0.017)
 Fixed X: H1A(0.2812) H1B(0.2418) H1C(0.2253) H2(0.1049) H9(-0.0032)
 H10(0.0704) H11(0.167) H12(0.1951) H14(0.1551) H15A(0.1727) H15B(0.1808)
 H15C(0.092) H16A(0.2712) H16B(0.2973) H16C(0.2795) H17(-0.0397) H18A(0.0471)
 H18B(0.0056) H18C(0.0852) H19A(-0.1356) H19B(-0.1443) H19C(-0.0956) H20A(-
 0.1442) H20B(-0.1905) H22A(-0.2) H22B(-0.1215) H23A(-0.1388) H23B(-0.2165)
 H23C(-0.2228) H24A(-0.0255) H24B(-0.0385) H25A(-0.178) H25B(-0.1167) H25C(-
 0.1694) H26A(-0.1522) H26B(-0.1717) H26C(-0.0888) H27A(-0.0083) H27B(-0.0955)
 H27C(-0.0202) H28A(0.1181) H28B(0.1753) H28C(0.2165) H29(0.2392) H30(0.2187)
 H31(0.1043) H33(-0.0645) H34A(0.0394) H34B(-0.0361) H34C(0.0496) H35A(-0.0331)
 H35B(-0.1188) H35C(-0.0903) H1(0.1038)
 Fixed Y: H1A(0.561) H1B(0.6774) H1C(0.5148) H2(0.6234) H9(0.1817) H10(0.2627)
 H11(0.447) H12(0.5563) H14(0.5883) H15A(0.7281) H15B(0.8) H15C(0.7454)
 H16A(0.4484) H16B(0.6102) H16C(0.5324) H17(0.1822) H18A(0.0196) H18B(-0.0425)
 H18C(0.0581) H19A(0.2364) H19B(0.0834) H19C(0.1042) H20A(0.6616) H20B(0.5126)
 H22A(0.4964) H22B(0.4153) H23A(0.2388) H23B(0.2458) H23C(0.3163) H24A(0.7114)
 H24B(0.6363) H25A(0.7206) H25B(0.8506) H25C(0.7885) H26A(0.3345) H26B(0.4659)
 H26C(0.3754) H27A(0.6022) H27B(0.6803) H27C(0.7039) H28A(0.7043) H28B(0.7945)
 H28C(0.6761) H29(0.4255) H30(0.1949) H31(0.0639) H33(0.1911) H34A(0.0743)
 H34B(-0.03) H34C(-0.0425) H35A(-0.0211) H35B(-0.0023) H35C(0.1135) H1(0.3462)
 Fixed Z: H1A(0.4019) H1B(0.3508) H1C(0.3348) H2(0.3591) H9(-0.0005) H10(-
 0.0726) H11(-0.047) H12(0.0525) H14(0.2269) H15A(0.1156) H15B(0.1823)
 H15C(0.1425) H16A(0.2204) H16B(0.2257) H16C(0.1595) H17(0.1759) H18A(0.1024)
 H18B(0.1548) H18C(0.1744) H19A(0.0732) H19B(0.1005) H19C(0.047) H20A(0.2934)
 H20B(0.2848) H22A(0.1649) H22B(0.1522) H23A(0.2273) H23B(0.1674) H23C(0.2317)
 H24A(0.2428) H24B(0.1765) H25A(0.1452) H25B(0.1673) H25C(0.2127) H26A(0.3641)
 H26B(0.4032) H26C(0.4291) H27A(0.4386) H27B(0.4118) H27C(0.3794) H28A(0.4651)
 H28B(0.4311) H28C(0.4805) H29(0.4857) H30(0.5158) H31(0.4587) H33(0.3321)
 H34A(0.2917) H34B(0.2922) H34C(0.345) H35A(0.4285) H35B(0.3762) H35C(0.4297)
 H1(0.2728)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.02193(9) 0.29746(16) 0.12354(7) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.11533(9) 0.46986(15) 0.14838(6) 0.0149(3) Uani 1 1 d . . . . .
C3 C -0.07913(11) 0.50984(19) 0.35617(8) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.23277(12) 0.5855(2) 0.36787(9) 0.0235(4) Uani 1 1 d . . . . .
H1A H 0.2812 0.5610 0.4019 0.035 Uiso 1 1 calc GR . . . .
H1B H 0.2418 0.6774 0.3508 0.035 Uiso 1 1 calc GR . . . .
H1C H 0.2253 0.5148 0.3348 0.035 Uiso 1 1 calc GR . . . .
C2 C 0.15267(11) 0.59116(19) 0.39365(8) 0.0181(4) Uani 1 1 d . . . . .
H2 H 0.1049 0.6234 0.3591 0.022 Uiso 1 1 calc R . . . .
C4 C 0.13192(11) 0.44241(19) 0.41422(8) 0.0158(4) Uani 1 1 d . . . . .
C5 C 0.05774(11) 0.36644(18) 0.38329(7) 0.0139(4) Uani 1 1 d . . . . .
N5 N -0.00867(9) 0.43520(15) 0.33689(6) 0.0140(3) Uiso 1 1 d . . . . .
C6 C -0.01154(11) 0.43796(18) 0.27089(8) 0.0146(4) Uani 1 1 d . . . . .
C7 C 0.06090(10) 0.38739(18) 0.17213(8) 0.0134(4) Uani 1 1 d . . . . .
C8 C 0.05273(11) 0.32103(19) 0.06991(8) 0.0173(4) Uani 1 1 d . . . . .
C9 C 0.03613(13) 0.2557(2) 0.01022(9) 0.0252(4) Uani 1 1 d . . . . .
H9 H -0.0032 0.1817 -0.0005 0.030 Uiso 1 1 calc R . . . .
C10 C 0.08012(14) 0.3049(2) -0.03253(9) 0.0285(5) Uani 1 1 d . . . . .
H10 H 0.0704 0.2627 -0.0726 0.034 Uiso 1 1 calc R . . . .
C11 C 0.13880(13) 0.4162(2) -0.01699(9) 0.0258(4) Uani 1 1 d . . . . .
H11 H 0.1670 0.4470 -0.0470 0.031 Uiso 1 1 calc R . . . .
C12 C 0.15603(12) 0.4819(2) 0.04213(8) 0.0206(4) Uani 1 1 d . . . . .
H12 H 0.1951 0.5563 0.0525 0.025 Uiso 1 1 calc R . . . .
C13 C 0.11211(11) 0.43166(19) 0.08547(8) 0.0154(4) Uani 1 1 d . . . . .
C14 C 0.16965(11) 0.58147(19) 0.18566(8) 0.0188(4) Uani 1 1 d . . . . .
H14 H 0.1551 0.5883 0.2269 0.023 Uiso 1 1 calc R . . . .
C15 C 0.15217(14) 0.7272(2) 0.15351(10) 0.0276(5) Uani 1 1 d . . . . .
H15A H 0.1727 0.7281 0.1156 0.041 Uiso 1 1 calc GR . . . .
H15B H 0.1808 0.8000 0.1823 0.041 Uiso 1 1 calc GR . . . .
H15C H 0.0920 0.7454 0.1425 0.041 Uiso 1 1 calc GR . . . .
C16 C 0.26302(12) 0.5392(2) 0.19904(9) 0.0265(4) Uani 1 1 d . . . . .
H16A H 0.2712 0.4484 0.2204 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.2973 0.6102 0.2257 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.2795 0.5324 0.1595 0.040 Uiso 1 1 calc GR . . . .
C17 C -0.02489(11) 0.16851(19) 0.13505(9) 0.0183(4) Uani 1 1 d . . . . .
H17 H -0.0397 0.1822 0.1759 0.022 Uiso 1 1 calc R . . . .
C18 C 0.03366(12) 0.0390(2) 0.14233(9) 0.0240(4) Uani 1 1 d . . . . .
H18A H 0.0471 0.0196 0.1024 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.0056 -0.0425 0.1548 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.0852 0.0581 0.1744 0.036 Uiso 1 1 calc GR . . . .
C19 C -0.10776(12) 0.1460(2) 0.08423(10) 0.0283(5) Uani 1 1 d . . . . .
H19A H -0.1356 0.2364 0.0732 0.042 Uiso 1 1 calc GR . . . .
H19B H -0.1443 0.0834 0.1005 0.042 Uiso 1 1 calc GR . . . .
H19C H -0.0956 0.1042 0.0470 0.042 Uiso 1 1 calc GR . . . .
C20 C -0.13544(14) 0.5592(3) 0.29248(9) 0.0361(6) Uani 1 1 d . . . . .
H20A H -0.1442 0.6616 0.2934 0.043 Uiso 1 1 calc R . . . .
H20B H -0.1905 0.5126 0.2848 0.043 Uiso 1 1 calc R . . . .
C21 C -0.09235(11) 0.5214(2) 0.23824(8) 0.0192(4) Uani 1 1 d . . . . .
C22 C -0.15184(12) 0.4362(2) 0.18449(9) 0.0262(5) Uani 1 1 d . . . . .
H22A H -0.2000 0.4964 0.1649 0.031 Uiso 1 1 calc R . . . .
H22B H -0.1215 0.4153 0.1522 0.031 Uiso 1 1 calc R . . . .
C23 C -0.18560(14) 0.2964(3) 0.20458(12) 0.0412(6) Uani 1 1 d . . . . .
H23A H -0.1388 0.2388 0.2273 0.062 Uiso 1 1 calc GR . . . .
H23B H -0.2165 0.2458 0.1674 0.062 Uiso 1 1 calc GR . . . .
H23C H -0.2228 0.3163 0.2317 0.062 Uiso 1 1 calc GR . . . .
C24 C -0.06668(12) 0.6615(2) 0.20954(9) 0.0216(4) Uani 1 1 d . . . . .
H24A H -0.0255 0.7114 0.2428 0.026 Uiso 1 1 calc R . . . .
H24B H -0.0385 0.6363 0.1765 0.026 Uiso 1 1 calc R . . . .
C25 C -0.13950(14) 0.7649(2) 0.18100(10) 0.0311(5) Uani 1 1 d . . . . .
H25A H -0.1780 0.7206 0.1452 0.047 Uiso 1 1 calc GR . . . .
H25B H -0.1167 0.8506 0.1673 0.047 Uiso 1 1 calc GR . . . .
H25C H -0.1694 0.7885 0.2127 0.047 Uiso 1 1 calc GR . . . .
C26 C -0.12742(13) 0.4124(2) 0.39143(10) 0.0298(5) Uani 1 1 d . . . . .
H26A H -0.1522 0.3345 0.3641 0.045 Uiso 1 1 calc GR . . . .
H26B H -0.1717 0.4659 0.4032 0.045 Uiso 1 1 calc GR . . . .
H26C H -0.0888 0.3754 0.4291 0.045 Uiso 1 1 calc GR . . . .
C27 C -0.04792(14) 0.6357(3) 0.40060(13) 0.0426(6) Uani 1 1 d . . . . .
H27A H -0.0083 0.6022 0.4386 0.064 Uiso 1 1 calc GR . . . .
H27B H -0.0955 0.6803 0.4118 0.064 Uiso 1 1 calc GR . . . .
H27C H -0.0202 0.7039 0.3794 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.16699(13) 0.7019(2) 0.44764(9) 0.0255(4) Uani 1 1 d . . . . .
H28A H 0.1181 0.7043 0.4651 0.038 Uiso 1 1 calc GR . . . .
H28B H 0.1753 0.7945 0.4311 0.038 Uiso 1 1 calc GR . . . .
H28C H 0.2165 0.6761 0.4805 0.038 Uiso 1 1 calc GR . . . .
C29 C 0.19116(11) 0.3753(2) 0.46397(8) 0.0200(4) Uani 1 1 d . . . . .
H29 H 0.2392 0.4255 0.4857 0.024 Uiso 1 1 calc R . . . .
C30 C 0.17979(12) 0.2364(2) 0.48151(8) 0.0210(4) Uani 1 1 d . . . . .
H30 H 0.2187 0.1949 0.5158 0.025 Uiso 1 1 calc R . . . .
C31 C 0.11027(12) 0.1590(2) 0.44796(8) 0.0196(4) Uani 1 1 d . . . . .
H31 H 0.1043 0.0639 0.4587 0.023 Uiso 1 1 calc R . . . .
C32 C 0.04878(11) 0.22102(19) 0.39820(8) 0.0162(4) Uani 1 1 d . . . . .
C33 C -0.02337(12) 0.12816(19) 0.36033(8) 0.0193(4) Uani 1 1 d . . . . .
H33 H -0.0645 0.1911 0.3321 0.023 Uiso 1 1 calc R . . . .
C34 C 0.01053(13) 0.0226(2) 0.31836(9) 0.0254(4) Uani 1 1 d . . . . .
H34A H 0.0394 0.0743 0.2917 0.038 Uiso 1 1 calc GR . . . .
H34B H -0.0361 -0.0300 0.2922 0.038 Uiso 1 1 calc GR . . . .
H34C H 0.0496 -0.0425 0.3450 0.038 Uiso 1 1 calc GR . . . .
C35 C -0.07084(13) 0.0469(2) 0.40264(10) 0.0274(5) Uani 1 1 d . . . . .
H35A H -0.0331 -0.0211 0.4285 0.041 Uiso 1 1 calc GR . . . .
H35B H -0.1188 -0.0023 0.3762 0.041 Uiso 1 1 calc GR . . . .
H35C H -0.0903 0.1135 0.4297 0.041 Uiso 1 1 calc GR . . . .
B1 B 0.05694(12) 0.3855(2) 0.24395(9) 0.0142(4) Uani 1 1 d . . . . .
H1 H 0.1038 0.3462 0.2728 0.017 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.371(2) . ?
N1 C8 1.391(2) . ?
N1 C17 1.479(2) . ?
N2 C7 1.366(2) . ?
N2 C13 1.396(2) . ?
N2 C14 1.470(2) . ?
C3 N5 1.485(2) . ?
C3 C20 1.522(3) . ?
C3 C26 1.525(2) . ?
C3 C27 1.524(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.538(2) . ?
C2 H2 0.9800 . ?
C2 C4 1.524(2) . ?
C2 C28 1.535(3) . ?
C4 C5 1.413(2) . ?
C4 C29 1.399(2) . ?
C5 N5 1.428(2) . ?
C5 C32 1.413(2) . ?
N5 C6 1.418(2) . ?
C6 C21 1.537(2) . ?
C6 B1 1.462(3) . ?
C7 B1 1.572(2) . ?
C8 C9 1.393(3) . ?
C8 C13 1.396(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(2) . ?
C14 H14 0.9800 . ?
C14 C15 1.524(3) . ?
C14 C16 1.521(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.523(3) . ?
C17 C19 1.523(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.550(3) . ?
C21 C22 1.535(3) . ?
C21 C24 1.551(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.523(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.532(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.398(2) . ?
C32 C33 1.522(2) . ?
C33 H33 0.9800 . ?
C33 C34 1.533(3) . ?
C33 C35 1.536(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
B1 H1 0.9300 . ?

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
C7 N1 C8 110.48(14) . . ?
C7 N1 C17 121.90(14) . . ?
C8 N1 C17 125.19(15) . . ?
C7 N2 C13 110.66(14) . . ?
C7 N2 C14 123.32(14) . . ?
C13 N2 C14 126.01(14) . . ?
N5 C3 C20 102.56(14) . . ?
N5 C3 C26 112.79(15) . . ?
N5 C3 C27 112.50(15) . . ?
C20 C3 C26 111.56(16) . . ?
C20 C3 C27 111.51(18) . . ?
C27 C3 C26 106.08(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 108.2 . . ?
C4 C2 C1 110.07(15) . . ?
C4 C2 H2 108.2 . . ?
C4 C2 C28 113.32(15) . . ?
C28 C2 C1 108.59(15) . . ?
C28 C2 H2 108.2 . . ?
C5 C4 C2 123.00(15) . . ?
C29 C4 C2 118.35(16) . . ?
C29 C4 C5 118.58(16) . . ?
C4 C5 N5 120.63(15) . . ?
C4 C5 C32 119.96(15) . . ?
C32 C5 N5 119.41(15) . . ?
C5 N5 C3 120.78(13) . . ?
C6 N5 C3 116.16(13) . . ?
C6 N5 C5 123.05(14) . . ?
N5 C6 C21 106.36(14) . . ?
N5 C6 B1 123.98(15) . . ?
B1 C6 C21 129.23(15) . . ?
N1 C7 B1 128.78(15) . . ?
N2 C7 N1 105.96(14) . . ?
N2 C7 B1 124.68(15) . . ?
N1 C8 C9 132.69(17) . . ?
N1 C8 C13 106.63(15) . . ?
C9 C8 C13 120.67(17) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.59(18) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.54(18) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.51(18) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 121.5 . . ?
C11 C12 C13 116.98(18) . . ?
C13 C12 H12 121.5 . . ?
N2 C13 C8 106.26(15) . . ?
C12 C13 N2 132.03(17) . . ?
C12 C13 C8 121.70(16) . . ?
N2 C14 H14 107.3 . . ?
N2 C14 C15 111.52(15) . . ?
N2 C14 C16 110.58(15) . . ?
C15 C14 H14 107.3 . . ?
C16 C14 H14 107.3 . . ?
C16 C14 C15 112.45(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17 107.3 . . ?
N1 C17 C18 109.45(14) . . ?
N1 C17 C19 112.84(15) . . ?
C18 C17 H17 107.3 . . ?
C18 C17 C19 112.31(16) . . ?
C19 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C20 H20A 109.8 . . ?
C3 C20 H20B 109.8 . . ?
C3 C20 C21 109.57(15) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C6 C21 C20 105.17(14) . . ?
C6 C21 C24 109.24(14) . . ?
C20 C21 C24 109.15(17) . . ?
C22 C21 C6 112.76(15) . . ?
C22 C21 C20 112.04(16) . . ?
C22 C21 C24 108.40(14) . . ?
C21 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 C21 115.59(17) . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 108.3 . . ?
C21 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C21 115.96(16) . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C26 H26A 109.5 . . ?
C3 C26 H26B 109.5 . . ?
C3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 C27 H27A 109.5 . . ?
C3 C27 H27B 109.5 . . ?
C3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 H28A 109.5 . . ?
C2 C28 H28B 109.5 . . ?
C2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C29 H29 119.3 . . ?
C30 C29 C4 121.39(17) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.75(17) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.19(17) . . ?
C32 C31 H31 119.4 . . ?
C5 C32 C33 122.36(15) . . ?
C31 C32 C5 118.76(16) . . ?
C31 C32 C33 118.84(16) . . ?
C32 C33 H33 107.8 . . ?
C32 C33 C34 110.18(15) . . ?
C32 C33 C35 113.19(15) . . ?
C34 C33 H33 107.8 . . ?
C34 C33 C35 110.02(16) . . ?
C35 C33 H33 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 B1 C7 127.84(15) . . ?
C6 B1 H1 116.1 . . ?
C7 B1 H1 116.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 B1 C6 -78.5(3) . . . . ?
N1 C8 C9 C10 -178.69(19) . . . . ?
N1 C8 C13 N2 0.48(19) . . . . ?
N1 C8 C13 C12 179.55(16) . . . . ?
N2 C7 B1 C6 111.5(2) . . . . ?
C3 N5 C6 C21 -0.59(19) . . . . ?
C3 N5 C6 B1 172.48(16) . . . . ?
C3 C20 C21 C6 4.1(2) . . . . ?
C3 C20 C21 C22 126.89(18) . . . . ?
C3 C20 C21 C24 -113.04(19) . . . . ?
C1 C2 C4 C5 -114.00(18) . . . . ?
C1 C2 C4 C29 62.7(2) . . . . ?
C2 C4 C5 N5 -9.8(2) . . . . ?
C2 C4 C5 C32 170.16(15) . . . . ?
C2 C4 C29 C30 -174.62(16) . . . . ?
C4 C5 N5 C3 -89.51(19) . . . . ?
C4 C5 N5 C6 90.0(2) . . . . ?
C4 C5 C32 C31 6.1(2) . . . . ?
C4 C5 C32 C33 -171.38(15) . . . . ?
C4 C29 C30 C31 2.5(3) . . . . ?
C5 C4 C29 C30 2.3(3) . . . . ?
C5 N5 C6 C21 179.90(15) . . . . ?
C5 N5 C6 B1 -7.0(3) . . . . ?
C5 C32 C33 C34 106.62(19) . . . . ?
C5 C32 C33 C35 -129.73(18) . . . . ?
N5 C3 C20 C21 -4.2(2) . . . . ?
N5 C5 C32 C31 -173.90(15) . . . . ?
N5 C5 C32 C33 8.6(2) . . . . ?
N5 C6 C21 C20 -2.1(2) . . . . ?
N5 C6 C21 C22 -124.49(15) . . . . ?
N5 C6 C21 C24 114.92(15) . . . . ?
N5 C6 B1 C7 -178.28(16) . . . . ?
C6 C21 C22 C23 60.6(2) . . . . ?
C6 C21 C24 C25 -174.06(16) . . . . ?
C7 N1 C8 C9 177.54(19) . . . . ?
C7 N1 C8 C13 -1.03(19) . . . . ?
C7 N1 C17 C18 -95.50(19) . . . . ?
C7 N1 C17 C19 138.66(17) . . . . ?
C7 N2 C13 C8 0.23(19) . . . . ?
C7 N2 C13 C12 -178.70(18) . . . . ?
C7 N2 C14 C15 -121.95(18) . . . . ?
C7 N2 C14 C16 112.15(18) . . . . ?
C8 N1 C7 N2 1.16(19) . . . . ?
C8 N1 C7 B1 -170.29(16) . . . . ?
C8 N1 C17 C18 65.1(2) . . . . ?
C8 N1 C17 C19 -60.7(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C8 C13 N2 -178.30(16) . . . . ?
C9 C8 C13 C12 0.8(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 N2 178.15(18) . . . . ?
C11 C12 C13 C8 -0.6(3) . . . . ?
C13 N2 C7 N1 -0.85(18) . . . . ?
C13 N2 C7 B1 171.05(15) . . . . ?
C13 N2 C14 C15 58.8(2) . . . . ?
C13 N2 C14 C16 -67.1(2) . . . . ?
C13 C8 C9 C10 -0.3(3) . . . . ?
C14 N2 C7 N1 179.82(15) . . . . ?
C14 N2 C7 B1 -8.3(3) . . . . ?
C14 N2 C13 C8 179.54(15) . . . . ?
C14 N2 C13 C12 0.6(3) . . . . ?
C17 N1 C7 N2 164.33(14) . . . . ?
C17 N1 C7 B1 -7.1(3) . . . . ?
C17 N1 C8 C9 15.0(3) . . . . ?
C17 N1 C8 C13 -163.53(15) . . . . ?
C20 C3 N5 C5 -177.43(16) . . . . ?
C20 C3 N5 C6 3.1(2) . . . . ?
C20 C21 C22 C23 -57.8(2) . . . . ?
C20 C21 C24 C25 -59.6(2) . . . . ?
C21 C6 B1 C7 -6.9(3) . . . . ?
C22 C21 C24 C25 62.7(2) . . . . ?
C24 C21 C22 C23 -178.34(17) . . . . ?
C26 C3 N5 C5 -57.3(2) . . . . ?
C26 C3 N5 C6 123.18(16) . . . . ?
C26 C3 C20 C21 -125.21(19) . . . . ?
C27 C3 N5 C5 62.6(2) . . . . ?
C27 C3 N5 C6 -116.87(18) . . . . ?
C27 C3 C20 C21 116.38(19) . . . . ?
C28 C2 C4 C5 124.19(18) . . . . ?
C28 C2 C4 C29 -59.1(2) . . . . ?
C29 C4 C5 N5 173.44(15) . . . . ?
C29 C4 C5 C32 -6.6(2) . . . . ?
C29 C30 C31 C32 -3.0(3) . . . . ?
C30 C31 C32 C5 -1.3(3) . . . . ?
C30 C31 C32 C33 176.28(16) . . . . ?
C31 C32 C33 C34 -70.9(2) . . . . ?
C31 C32 C33 C35 52.8(2) . . . . ?
C32 C5 N5 C3 90.49(19) . . . . ?
C32 C5 N5 C6 -90.0(2) . . . . ?
B1 C6 C21 C20 -174.70(19) . . . . ?
B1 C6 C21 C22 62.9(2) . . . . ?
B1 C6 C21 C24 -57.7(2) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 1001684'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl
_audit_creation_date             2014-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H64 B F3 N3 O3 S, C24 H20 B'
_chemical_formula_sum            'C62 H84 B2 F3 N3 O3 S'
_chemical_formula_weight         1030.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   22.260(12)
_cell_length_b                   13.788(7)
_cell_length_c                   19.769(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.570(7)
_cell_angle_gamma                90.00
_cell_volume                     5816(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_unetI/netI     0.2426
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24181
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.41
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3230
_reflns_number_total             8342
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00202(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         8342
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      0.821
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0209P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Shared sites
{O2A, O2B}
2. Others
 Fixed Sof: S1A(0.6) O1A(0.6) O2A(0.6) O3A(0.6) C3A(0.6) F1A(0.6) F2A(0.6)
 F3A(0.6) H1A(0.6) S1B(0.4) O1B(0.4) O2B(0.4) O3B(0.4) C3B(0.4) F1B(0.4)
 F2B(0.4) F3B(0.4) H1B(0.4)
 Fixed Uiso: H3A(0.032) H3B(0.032) H10(0.033) H11(0.035) H12(0.035)
 H14A(0.029) H14B(0.029) H15A(0.07) H15B(0.07) H15C(0.07) H16A(0.033)
 H16B(0.033) H17A(0.071) H17B(0.071) H17C(0.071) H18A(0.061) H18B(0.061)
 H18C(0.061) H19A(0.06) H19B(0.06) H19C(0.06) H20A(0.053) H20B(0.053)
 H20C(0.053) H21(0.071) H22A(0.256) H22B(0.256) H22C(0.256) H23(0.034)
 H24A(0.067) H24B(0.067) H24C(0.067) H25A(0.073) H25B(0.073) H25C(0.073)
 H26(0.035) H27A(0.069) H27B(0.069) H27C(0.069) H28A(0.062) H28B(0.062)
 H28C(0.062) H29(0.037) H30A(0.052) H30B(0.052) H30C(0.052) H31A(0.067)
 H31B(0.067) H31C(0.067) H32(0.027) H33A(0.05) H33B(0.05) H33C(0.05)
 H34A(0.053) H34B(0.053) H34C(0.053) H35(0.033) H36A(0.058) H36B(0.058)
 H36C(0.058) H37A(0.054) H37B(0.054) H37C(0.054) H112(0.036) H113(0.043)
 H114(0.045) H115(0.041) H116(0.036) H118(0.03) H119(0.036) H120(0.037)
 H121(0.034) H122(0.033) H124(0.032) H125(0.029) H126(0.032) H127(0.029)
 H128(0.028) H130(0.034) H131(0.044) H132(0.044) H133(0.042) H134(0.038)
 Fixed X: H3A(0.8333) H3B(0.769) H10(0.9368) H11(1.0384) H12(1.0574)
 H14A(0.7093) H14B(0.6961) H15A(0.6625) H15B(0.6205) H15C(0.6737) H16A(0.7558)
 H16B(0.7641) H17A(0.8758) H17B(0.8456) H17C(0.8638) H18A(0.7792) H18B(0.7593)
 H18C(0.8182) H19A(0.9208) H19B(0.8809) H19C(0.9187) H20A(0.7094) H20B(0.6798)
 H20C(0.7438) H21(0.6256) H22A(0.6872) H22B(0.6142) H22C(0.6477) H23(0.6016)
 H24A(0.5713) H24B(0.5121) H24C(0.5407) H25A(0.5521) H25B(0.5263) H25C(0.5934)
 H26(0.8153) H27A(0.7389) H27B(0.8031) H27C(0.7448) H28A(0.8123) H28B(0.872)
 H28C(0.8445) H29(0.713) H30A(0.6669) H30B(0.6651) H30C(0.7308) H31A(0.6362)
 H31B(0.603) H31C(0.6095) H32(0.7965) H33A(0.848) H33B(0.8387) H33C(0.7791)
 H34A(0.8395) H34B(0.768) H34C(0.8166) H35(0.9455) H36A(1.0753) H36B(1.0406)
 H36C(1.0239) H37A(0.9733) H37B(1.014) H37C(1.0445) H112(0.7274) H113(0.8345)
 H114(0.8954) H115(0.848) H116(0.7413) H118(0.6863) H119(0.6571) H120(0.5765)
 H121(0.5266) H122(0.5567) H124(0.5279) H125(0.4939) H126(0.5668) H127(0.6738)
 H128(0.7067) H130(0.6064) H131(0.5601) H132(0.5295) H133(0.5509) H134(0.6008)
 Fixed Y: H3A(0.2729) H3B(0.3327) H10(0.6035) H11(0.5483) H12(0.4162)
 H14A(0.3651) H14B(0.2594) H15A(0.2076) H15B(0.2956) H15C(0.315) H16A(0.1336)
 H16B(0.1254) H17A(0.1362) H17B(0.0408) H17C(0.1308) H18A(0.5108) H18B(0.4824)
 H18C(0.5521) H19A(0.3759) H19B(0.4571) H19C(0.4845) H20A(0.4506) H20B(0.3535)
 H20C(0.3488) H21(0.3743) H22A(0.4321) H22B(0.4101) H22C(0.4932) H23(0.1412)
 H24A(0.2346) H24B(0.2063) H24C(0.3135) H25A(0.2941) H25B(0.1852) H25C(0.2071)
 H26(0.0271) H27A(-0.0632) H27B(-0.1225) H27C(-0.1493) H28A(-0.1268) H28B(-
 0.0937) H28C(-0.024) H29(-0.0987) H30A(0.0729) H30B(-0.0335) H30C(0.02) H31A(-
 0.0865) H31B(-0.0899) H31C(0.011) H32(0.5066) H33A(0.6958) H33B(0.6559)
 H33C(0.6737) H34A(0.5924) H34B(0.5687) H34C(0.4822) H35(0.2816) H36A(0.3382)
 H36B(0.274) H36C(0.3866) H37A(0.1984) H37B(0.1596) H37C(0.2329) H112(0.9485)
 H113(0.9639) H114(0.8266) H115(0.6739) H116(0.66) H118(0.7011) H119(0.5641)
 H120(0.464) H121(0.5028) H122(0.6406) H124(0.8004) H125(0.8078) H126(0.8067)
 H127(0.7977) H128(0.7863) H130(0.9749) H131(1.1069) H132(1.098) H133(0.9573)
 H134(0.8275)
 Fixed Z: H3A(0.3025) H3B(0.2883) H10(0.0758) H11(0.1243) H12(0.2001)
 H14A(0.1475) H14B(0.1134) H15A(0.2114) H15B(0.1706) H15C(0.2432) H16A(0.2344)
 H16B(0.1571) H17A(0.2091) H17B(0.2321) H17C(0.2851) H18A(0.2799) H18B(0.198)
 H18C(0.2296) H19A(0.3307) H19B(0.3566) H19C(0.3015) H20A(-0.1188) H20B(-
 0.1591) H20C(-0.0965) H21(-0.0982) H22A(0.0244) H22B(-0.0096) H22C(-0.0423)
 H23(-0.0711) H24A(0.0137) H24B(-0.0509) H24C(-0.0455) H25A(-0.1679) H25B(-
 0.1731) H25C(-0.1844) H26(0.0886) H27A(0.1247) H27B(0.1389) H27C(0.0727) H28A(-
 0.0089) H28B(0.0535) H28C(-0.0129) H29(-0.0494) H30A(-0.1263) H30B(-0.1591)
 H30C(-0.1266) H31A(0.0081) H31B(-0.0752) H31C(-0.0336) H32(0.1037)
 H33A(0.0934) H33B(0.1658) H33C(0.0992) H34A(-0.0065) H34B(-0.0114) H34C(-
 0.0083) H35(0.2599) H36A(0.3037) H36B(0.3487) H36C(0.3356) H37A(0.1675)
 H37B(0.2429) H37C(0.1992) H112(0.2828) H113(0.3389) H114(0.3814) H115(0.3647)
 H116(0.3135) H118(0.1687) H119(0.1001) H120(0.1127) H121(0.1991) H122(0.2688)
 H124(0.2968) H125(0.3974) H126(0.5094) H127(0.5186) H128(0.4165) H130(0.301)
 H131(0.2337) H132(0.1103) H133(0.0564) H134(0.1236)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8261(3) 0.2548(5) 0.0817(3) 0.049(2) Uani 1 1 d D . .
N1 N 0.85436(16) 0.3752(3) 0.18802(17) 0.0184(9) Uani 1 1 d . . .
N2 N 0.65656(19) 0.2594(3) -0.0530(2) 0.0295(11) Uani 1 1 d . . .
N3 N 0.73591(17) 0.0246(3) 0.00641(19) 0.0250(10) Uani 1 1 d . . .
C1 C 0.8214(2) 0.3032(3) 0.1547(2) 0.0221(12) Uani 1 1 d . . .
C2 C 0.7786(2) 0.2649(3) 0.1973(2) 0.0194(12) Uani 1 1 d . . .
C3 C 0.80387(19) 0.3160(3) 0.2687(2) 0.0266(13) Uani 1 1 d . A .
H3A H 0.8333 0.2729 0.3025 0.032 Uiso 1 1 calc R . .
H3B H 0.7690 0.3327 0.2883 0.032 Uiso 1 1 calc R . .
C4 C 0.8377(2) 0.4083(3) 0.2562(2) 0.0246(13) Uani 1 1 d . A .
C5 C 0.7629(2) 0.2057(3) 0.0360(2) 0.0231(12) Uani 1 1 d . A .
C6 C 0.7335(2) 0.1199(4) 0.0083(2) 0.0246(12) Uani 1 1 d . . .
C7 C 0.7045(2) 0.2083(4) -0.0128(2) 0.0229(12) Uani 1 1 d . A .
C8 C 0.9062(2) 0.4257(3) 0.1684(2) 0.0195(12) Uani 1 1 d . . .
C9 C 0.8929(2) 0.5053(3) 0.1228(2) 0.0231(12) Uani 1 1 d . . .
C10 C 0.9440(2) 0.5495(3) 0.1070(2) 0.0274(13) Uani 1 1 d . . .
H10 H 0.9368 0.6035 0.0758 0.033 Uiso 1 1 calc R . .
C11 C 1.0045(2) 0.5168(3) 0.1355(2) 0.0292(13) Uani 1 1 d . . .
H11 H 1.0384 0.5483 0.1243 0.035 Uiso 1 1 calc R A .
C12 C 1.0156(2) 0.4380(3) 0.1804(2) 0.0295(13) Uani 1 1 d . . .
H12 H 1.0574 0.4162 0.2001 0.035 Uiso 1 1 calc R . .
C13 C 0.9670(2) 0.3896(3) 0.1976(2) 0.0217(12) Uani 1 1 d . . .
C14 C 0.70982(18) 0.2951(3) 0.1587(2) 0.0240(12) Uani 1 1 d . . .
H14A H 0.7093 0.3651 0.1475 0.029 Uiso 1 1 calc R . .
H14B H 0.6961 0.2594 0.1134 0.029 Uiso 1 1 calc R . .
C15 C 0.6624(2) 0.2767(4) 0.1996(2) 0.0464(16) Uani 1 1 d . . .
H15A H 0.6625 0.2076 0.2114 0.070 Uiso 1 1 calc R A .
H15B H 0.6205 0.2956 0.1706 0.070 Uiso 1 1 calc R . .
H15C H 0.6737 0.3150 0.2432 0.070 Uiso 1 1 calc R . .
C16 C 0.7823(2) 0.1541(3) 0.2044(2) 0.0279(13) Uani 1 1 d . . .
H16A H 0.7558 0.1336 0.2344 0.033 Uiso 1 1 calc R . .
H16B H 0.7641 0.1254 0.1571 0.033 Uiso 1 1 calc R . .
C17 C 0.8477(2) 0.1117(3) 0.2354(2) 0.0470(15) Uani 1 1 d . . .
H17A H 0.8758 0.1362 0.2091 0.071 Uiso 1 1 calc R A .
H17B H 0.8456 0.0408 0.2321 0.071 Uiso 1 1 calc R . .
H17C H 0.8638 0.1308 0.2851 0.071 Uiso 1 1 calc R . .
C18 C 0.7948(2) 0.4962(3) 0.2394(2) 0.0407(15) Uani 1 1 d . . .
H18A H 0.7792 0.5108 0.2799 0.061 Uiso 1 1 calc R A .
H18B H 0.7593 0.4824 0.1980 0.061 Uiso 1 1 calc R . .
H18C H 0.8182 0.5521 0.2296 0.061 Uiso 1 1 calc R . .
C19 C 0.8945(2) 0.4337(3) 0.3166(2) 0.0399(15) Uani 1 1 d . . .
H19A H 0.9208 0.3759 0.3307 0.060 Uiso 1 1 calc R A .
H19B H 0.8809 0.4571 0.3566 0.060 Uiso 1 1 calc R . .
H19C H 0.9187 0.4845 0.3015 0.060 Uiso 1 1 calc R . .
C20 C 0.7031(2) 0.3811(3) -0.1134(2) 0.0353(14) Uani 1 1 d . . .
H20A H 0.7094 0.4506 -0.1188 0.053 Uiso 1 1 calc R . .
H20B H 0.6798 0.3535 -0.1591 0.053 Uiso 1 1 calc R . .
H20C H 0.7438 0.3488 -0.0965 0.053 Uiso 1 1 calc R . .
C21 C 0.6668(3) 0.3662(4) -0.0616(3) 0.0590(19) Uani 1 1 d . . .
H21 H 0.6256 0.3743 -0.0982 0.071 Uiso 1 1 calc R . .
C22 C 0.6531(4) 0.4292(4) -0.0197(4) 0.170(5) Uani 1 1 d . . .
H22A H 0.6872 0.4321 0.0244 0.256 Uiso 1 1 calc R . .
H22B H 0.6142 0.4101 -0.0096 0.256 Uiso 1 1 calc R . .
H22C H 0.6477 0.4932 -0.0423 0.256 Uiso 1 1 calc R . .
C23 C 0.5947(2) 0.2124(3) -0.0793(2) 0.0286(13) Uani 1 1 d . . .
H23 H 0.6016 0.1412 -0.0711 0.034 Uiso 1 1 calc R . .
C24 C 0.5507(2) 0.2446(3) -0.0367(2) 0.0449(16) Uani 1 1 d . . .
H24A H 0.5713 0.2346 0.0137 0.067 Uiso 1 1 calc R . .
H24B H 0.5121 0.2063 -0.0509 0.067 Uiso 1 1 calc R . .
H24C H 0.5407 0.3135 -0.0455 0.067 Uiso 1 1 calc R . .
C25 C 0.5639(2) 0.2259(4) -0.1582(2) 0.0485(16) Uani 1 1 d . . .
H25A H 0.5521 0.2941 -0.1679 0.073 Uiso 1 1 calc R . .
H25B H 0.5263 0.1852 -0.1731 0.073 Uiso 1 1 calc R . .
H25C H 0.5934 0.2071 -0.1844 0.073 Uiso 1 1 calc R . .
C26 C 0.7905(2) -0.0240(3) 0.0566(2) 0.0289(13) Uani 1 1 d . . .
H26 H 0.8153 0.0271 0.0886 0.035 Uiso 1 1 calc R A .
C27 C 0.7672(2) -0.0963(3) 0.1024(2) 0.0460(15) Uani 1 1 d . . .
H27A H 0.7389 -0.0632 0.1247 0.069 Uiso 1 1 calc R . .
H27B H 0.8031 -0.1225 0.1389 0.069 Uiso 1 1 calc R . .
H27C H 0.7448 -0.1493 0.0727 0.069 Uiso 1 1 calc R . .
C28 C 0.8337(2) -0.0713(3) 0.0187(2) 0.0411(15) Uani 1 1 d . . .
H28A H 0.8123 -0.1268 -0.0089 0.062 Uiso 1 1 calc R . .
H28B H 0.8720 -0.0937 0.0535 0.062 Uiso 1 1 calc R . .
H28C H 0.8445 -0.0240 -0.0129 0.062 Uiso 1 1 calc R . .
C29 C 0.6930(2) -0.0337(3) -0.0502(2) 0.0305(13) Uani 1 1 d . . .
H29 H 0.7130 -0.0987 -0.0494 0.037 Uiso 1 1 calc R A .
C30 C 0.6885(2) 0.0103(3) -0.1219(2) 0.0347(14) Uani 1 1 d . . .
H30A H 0.6669 0.0729 -0.1263 0.052 Uiso 1 1 calc R . .
H30B H 0.6651 -0.0335 -0.1591 0.052 Uiso 1 1 calc R . .
H30C H 0.7308 0.0200 -0.1266 0.052 Uiso 1 1 calc R . .
C31 C 0.6298(2) -0.0513(3) -0.0365(2) 0.0447(15) Uani 1 1 d . . .
H31A H 0.6362 -0.0865 0.0081 0.067 Uiso 1 1 calc R . .
H31B H 0.6030 -0.0899 -0.0752 0.067 Uiso 1 1 calc R . .
H31C H 0.6095 0.0110 -0.0336 0.067 Uiso 1 1 calc R . .
C32 C 0.8280(2) 0.5474(3) 0.0894(2) 0.0226(12) Uani 1 1 d . . .
H32 H 0.7965 0.5066 0.1037 0.027 Uiso 1 1 calc R . .
C33 C 0.8230(2) 0.6529(3) 0.1142(2) 0.0334(13) Uani 1 1 d . . .
H33A H 0.8480 0.6958 0.0934 0.050 Uiso 1 1 calc R A .
H33B H 0.8387 0.6559 0.1658 0.050 Uiso 1 1 calc R . .
H33C H 0.7791 0.6737 0.0992 0.050 Uiso 1 1 calc R . .
C34 C 0.8115(2) 0.5477(3) 0.0085(2) 0.0356(14) Uani 1 1 d . . .
H34A H 0.8395 0.5924 -0.0065 0.053 Uiso 1 1 calc R A .
H34B H 0.7680 0.5687 -0.0114 0.053 Uiso 1 1 calc R . .
H34C H 0.8166 0.4822 -0.0083 0.053 Uiso 1 1 calc R . .
C35 C 0.9838(2) 0.3018(3) 0.2466(2) 0.0271(12) Uani 1 1 d . . .
H35 H 0.9455 0.2816 0.2599 0.033 Uiso 1 1 calc R . .
C36 C 1.03564(19) 0.3275(3) 0.3149(2) 0.0389(14) Uani 1 1 d . . .
H36A H 1.0753 0.3382 0.3037 0.058 Uiso 1 1 calc R A .
H36B H 1.0406 0.2740 0.3487 0.058 Uiso 1 1 calc R . .
H36C H 1.0239 0.3866 0.3356 0.058 Uiso 1 1 calc R . .
C37 C 1.0059(2) 0.2154(3) 0.2108(2) 0.0360(14) Uani 1 1 d . . .
H37A H 0.9733 0.1984 0.1675 0.054 Uiso 1 1 calc R A .
H37B H 1.0140 0.1596 0.2429 0.054 Uiso 1 1 calc R . .
H37C H 1.0445 0.2329 0.1992 0.054 Uiso 1 1 calc R . .
S1A S 0.87430(10) 0.27669(17) -0.02613(10) 0.0213(5) Uani 0.60 1 d PD A 1
O1A O 0.8591(2) 0.3125(4) 0.0387(2) 0.0171(13) Uani 0.60 1 d PD A 1
O2A O 0.8451(3) 0.1839(4) -0.0506(3) 0.021(3) Uani 0.60 1 d PDU A 1
O3A O 0.8687(4) 0.3552(4) -0.0771(3) 0.054(3) Uani 0.60 1 d PD A 1
C3A C 0.9581(4) 0.2504(6) 0.0035(4) 0.039(3) Uani 0.60 1 d PDU A 1
F1A F 0.9908(6) 0.3250(8) 0.0373(6) 0.121(7) Uani 0.60 1 d PD A 1
F2A F 0.9685(3) 0.1728(6) 0.0453(4) 0.096(4) Uani 0.60 1 d PD A 1
F3A F 0.9790(6) 0.2311(8) -0.0521(5) 0.065(4) Uani 0.60 1 d PD A 1
H1A H 0.867(3) 0.189(4) 0.105(3) 0.000(15) Uiso 0.60 1 d PD B 1
S1B S 0.89592(18) 0.1880(3) 0.00964(19) 0.0444(10) Uani 0.40 1 d PD A 2
O1B O 0.8775(4) 0.2268(7) 0.0709(4) 0.045(3) Uani 0.40 1 d PD A 2
O2B O 0.8443(5) 0.1754(11) -0.0542(5) 0.114(10) Uani 0.40 1 d PD A 2
O3B O 0.9437(5) 0.1122(8) 0.0296(6) 0.071(5) Uani 0.40 1 d PD A 2
C3B C 0.9374(5) 0.2912(7) -0.0122(5) 0.039(4) Uani 0.40 1 d PDU A 2
F1B F 0.8989(4) 0.3659(7) -0.0329(4) 0.076(4) Uani 0.40 1 d PD A 2
F2B F 0.9847(6) 0.3156(9) 0.0432(7) 0.049(5) Uani 0.40 1 d PD A 2
F3B F 0.9611(8) 0.2662(12) -0.0644(7) 0.053(5) Uani 0.40 1 d PD A 2
H1B H 0.823(4) 0.337(4) 0.050(4) 0.000(15) Uiso 0.40 1 d PD C 2
B2 B 0.6438(2) 0.7916(4) 0.2704(3) 0.0217(14) Uani 1 1 d . . .
C111 C 0.7200(2) 0.8029(3) 0.2945(2) 0.0220(12) Uani 1 1 d . . .
C112 C 0.7509(2) 0.8921(4) 0.3011(2) 0.0296(13) Uani 1 1 d . . .
H112 H 0.7274 0.9485 0.2828 0.036 Uiso 1 1 calc R . .
C113 C 0.8156(2) 0.9016(4) 0.3338(2) 0.0356(14) Uani 1 1 d . . .
H113 H 0.8345 0.9639 0.3389 0.043 Uiso 1 1 calc R . .
C114 C 0.8519(2) 0.8204(4) 0.3586(2) 0.0372(15) Uani 1 1 d . . .
H114 H 0.8954 0.8266 0.3814 0.045 Uiso 1 1 calc R . .
C115 C 0.8236(2) 0.7306(4) 0.3497(2) 0.0343(14) Uani 1 1 d . . .
H115 H 0.8480 0.6739 0.3647 0.041 Uiso 1 1 calc R . .
C116 C 0.7595(2) 0.7229(4) 0.3187(2) 0.0299(13) Uani 1 1 d . . .
H116 H 0.7413 0.6600 0.3135 0.036 Uiso 1 1 calc R . .
C117 C 0.6242(2) 0.6900(3) 0.2269(2) 0.0213(12) Uani 1 1 d . . .
C118 C 0.6533(2) 0.6620(3) 0.1755(2) 0.0248(12) Uani 1 1 d . . .
H118 H 0.6863 0.7011 0.1687 0.030 Uiso 1 1 calc R . .
C119 C 0.6360(2) 0.5796(3) 0.1342(2) 0.0304(13) Uani 1 1 d . . .
H119 H 0.6571 0.5641 0.1001 0.036 Uiso 1 1 calc R . .
C120 C 0.5886(2) 0.5197(3) 0.1416(2) 0.0308(13) Uani 1 1 d . . .
H120 H 0.5765 0.4640 0.1127 0.037 Uiso 1 1 calc R . .
C121 C 0.5591(2) 0.5431(3) 0.1924(2) 0.0284(13) Uani 1 1 d . . .
H121 H 0.5266 0.5028 0.1991 0.034 Uiso 1 1 calc R . .
C122 C 0.5773(2) 0.6265(3) 0.2340(2) 0.0274(13) Uani 1 1 d . . .
H122 H 0.5567 0.6406 0.2688 0.033 Uiso 1 1 calc R . .
C123 C 0.62170(19) 0.7933(3) 0.3438(2) 0.0200(11) Uani 1 1 d . . .
C124 C 0.5583(2) 0.7994(3) 0.3417(2) 0.0271(12) Uani 1 1 d . . .
H124 H 0.5279 0.8004 0.2968 0.032 Uiso 1 1 calc R . .
C125 C 0.5375(2) 0.8041(3) 0.4019(2) 0.0243(12) Uani 1 1 d . . .
H125 H 0.4939 0.8078 0.3974 0.029 Uiso 1 1 calc R . .
C126 C 0.5806(2) 0.8033(3) 0.4682(2) 0.0264(12) Uani 1 1 d . . .
H126 H 0.5668 0.8067 0.5094 0.032 Uiso 1 1 calc R . .
C127 C 0.6437(2) 0.7976(3) 0.4735(2) 0.0242(12) Uani 1 1 d . . .
H127 H 0.6738 0.7977 0.5186 0.029 Uiso 1 1 calc R . .
C128 C 0.6631(2) 0.7917(3) 0.4117(2) 0.0230(12) Uani 1 1 d . . .
H128 H 0.7067 0.7863 0.4165 0.028 Uiso 1 1 calc R . .
C129 C 0.6098(2) 0.8832(3) 0.2212(2) 0.0229(12) Uani 1 1 d . . .
C130 C 0.5959(2) 0.9702(3) 0.2510(2) 0.0281(13) Uani 1 1 d . . .
H130 H 0.6064 0.9749 0.3010 0.034 Uiso 1 1 calc R . .
C131 C 0.5675(2) 1.0493(3) 0.2109(3) 0.0363(14) Uani 1 1 d . . .
H131 H 0.5601 1.1069 0.2337 0.044 Uiso 1 1 calc R . .
C132 C 0.5499(2) 1.0448(4) 0.1380(3) 0.0363(14) Uani 1 1 d . . .
H132 H 0.5295 1.0980 0.1103 0.044 Uiso 1 1 calc R . .
C133 C 0.5625(2) 0.9617(4) 0.1065(3) 0.0353(14) Uani 1 1 d . . .
H133 H 0.5509 0.9573 0.0564 0.042 Uiso 1 1 calc R . .
C134 C 0.5921(2) 0.8835(4) 0.1472(2) 0.0314(13) Uani 1 1 d . . .
H134 H 0.6008 0.8275 0.1236 0.038 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.619(7) . ?
B1 C5 1.590(7) . ?
B1 O1A 1.501(7) . ?
B1 O1B 1.282(9) . ?
N1 C1 1.298(5) . ?
N1 C4 1.563(5) . ?
N1 C8 1.490(5) . ?
N2 C7 1.335(6) . ?
N2 C21 1.507(5) . ?
N2 C23 1.476(5) . ?
N3 C6 1.316(5) . ?
N3 C26 1.491(5) . ?
N3 C29 1.484(5) . ?
C1 C2 1.535(5) . ?
C2 C3 1.534(5) . ?
C2 C14 1.560(5) . ?
C2 C16 1.535(5) . ?
C3 C4 1.535(5) . ?
C4 C18 1.520(6) . ?
C4 C19 1.512(6) . ?
C5 C6 1.386(6) . ?
C5 C7 1.381(6) . ?
C6 C7 1.387(6) . ?
C8 C9 1.397(5) . ?
C8 C13 1.402(5) . ?
C9 C10 1.403(5) . ?
C9 C32 1.523(6) . ?
C10 C11 1.379(6) . ?
C11 C12 1.380(5) . ?
C12 C13 1.392(5) . ?
C13 C35 1.529(6) . ?
C14 C15 1.523(5) . ?
C16 C17 1.526(5) . ?
C20 C21 1.487(5) . ?
C21 C22 1.296(6) . ?
C23 C24 1.528(5) . ?
C23 C25 1.526(5) . ?
C26 C27 1.532(5) . ?
C26 C28 1.524(5) . ?
C29 C30 1.518(5) . ?
C29 C31 1.526(5) . ?
C32 C33 1.549(5) . ?
C32 C34 1.536(5) . ?
C35 C36 1.547(5) . ?
C35 C37 1.537(5) . ?
S1A O1A 1.499(4) . ?
S1A O2A 1.454(4) . ?
S1A O3A 1.459(4) . ?
S1A C3A 1.825(9) . ?
C3A F1A 1.326(5) . ?
C3A F2A 1.330(5) . ?
C3A F3A 1.336(5) . ?
S1B O1B 1.486(4) . ?
S1B O2B 1.455(5) . ?
S1B O3B 1.463(5) . ?
S1B C3B 1.815(12) . ?
C3B F1B 1.328(5) . ?
C3B F2B 1.327(5) . ?
C3B F3B 1.333(5) . ?
B2 C111 1.633(6) . ?
B2 C117 1.637(6) . ?
B2 C123 1.660(6) . ?
B2 C129 1.642(6) . ?
C111 C112 1.398(5) . ?
C111 C116 1.407(6) . ?
C112 C113 1.405(6) . ?
C113 C114 1.386(6) . ?
C114 C115 1.377(6) . ?
C115 C116 1.387(6) . ?
C117 C118 1.408(5) . ?
C117 C122 1.398(5) . ?
C118 C119 1.388(5) . ?
C119 C120 1.380(5) . ?
C120 C121 1.385(5) . ?
C121 C122 1.404(5) . ?
C123 C124 1.402(5) . ?
C123 C128 1.395(5) . ?
C124 C125 1.396(5) . ?
C125 C126 1.386(5) . ?
C126 C127 1.380(5) . ?
C127 C128 1.411(5) . ?
C129 C130 1.409(5) . ?
C129 C134 1.402(5) . ?
C130 C131 1.391(6) . ?
C131 C132 1.383(6) . ?
C132 C133 1.371(6) . ?
C133 C134 1.394(6) . ?

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
C5 B1 C1 114.3(4) . . ?
O1A B1 C1 116.9(5) . . ?
O1A B1 C5 113.6(5) . . ?
O1B B1 C1 123.9(6) . . ?
O1B B1 C5 117.7(6) . . ?
O1B B1 O1A 57.3(5) . . ?
C1 N1 C4 115.0(3) . . ?
C1 N1 C8 126.3(3) . . ?
C8 N1 C4 118.6(3) . . ?
C7 N2 C21 117.5(4) . . ?
C7 N2 C23 119.0(4) . . ?
C23 N2 C21 123.0(4) . . ?
C6 N3 C26 117.5(4) . . ?
C6 N3 C29 122.6(4) . . ?
C29 N3 C26 119.1(4) . . ?
N1 C1 B1 126.7(4) . . ?
N1 C1 C2 109.5(4) . . ?
C2 C1 B1 123.7(4) . . ?
C1 C2 C14 108.5(3) . . ?
C1 C2 C16 111.5(3) . . ?
C3 C2 C1 103.0(3) . . ?
C3 C2 C14 112.3(3) . . ?
C3 C2 C16 112.1(4) . . ?
C16 C2 C14 109.3(4) . . ?
C2 C3 C4 107.5(3) . . ?
C3 C4 N1 98.3(3) . . ?
C18 C4 N1 109.5(3) . . ?
C18 C4 C3 112.9(4) . . ?
C19 C4 N1 113.4(3) . . ?
C19 C4 C3 113.8(4) . . ?
C19 C4 C18 108.6(4) . . ?
C6 C5 B1 146.0(5) . . ?
C7 C5 B1 152.8(5) . . ?
C7 C5 C6 60.2(3) . . ?
N3 C6 C5 147.6(5) . . ?
N3 C6 C7 152.7(5) . . ?
C5 C6 C7 59.7(3) . . ?
N2 C7 C5 149.7(5) . . ?
N2 C7 C6 150.1(5) . . ?
C5 C7 C6 60.1(3) . . ?
C9 C8 N1 119.8(4) . . ?
C9 C8 C13 123.1(4) . . ?
C13 C8 N1 117.1(4) . . ?
C8 C9 C10 116.7(4) . . ?
C8 C9 C32 125.4(4) . . ?
C10 C9 C32 117.9(4) . . ?
C11 C10 C9 121.7(4) . . ?
C10 C11 C12 119.7(4) . . ?
C11 C12 C13 121.7(4) . . ?
C8 C13 C35 125.1(4) . . ?
C12 C13 C8 117.1(4) . . ?
C12 C13 C35 117.8(4) . . ?
C15 C14 C2 115.4(3) . . ?
C17 C16 C2 116.0(4) . . ?
C20 C21 N2 110.0(4) . . ?
C22 C21 N2 120.8(4) . . ?
C22 C21 C20 128.4(5) . . ?
N2 C23 C24 111.0(4) . . ?
N2 C23 C25 114.1(4) . . ?
C25 C23 C24 110.9(4) . . ?
N3 C26 C27 109.6(4) . . ?
N3 C26 C28 111.9(3) . . ?
C28 C26 C27 112.3(4) . . ?
N3 C29 C30 110.2(4) . . ?
N3 C29 C31 112.3(3) . . ?
C30 C29 C31 114.3(4) . . ?
C9 C32 C33 111.4(4) . . ?
C9 C32 C34 111.5(3) . . ?
C34 C32 C33 108.1(4) . . ?
C13 C35 C36 111.0(4) . . ?
C13 C35 C37 112.0(3) . . ?
C37 C35 C36 108.8(4) . . ?
O1A S1A C3A 104.5(3) . . ?
O2A S1A O1A 112.7(3) . . ?
O2A S1A O3A 118.7(3) . . ?
O2A S1A C3A 104.5(4) . . ?
O3A S1A O1A 110.5(3) . . ?
O3A S1A C3A 104.3(4) . . ?
S1A O1A B1 125.2(4) . . ?
F1A C3A S1A 111.8(7) . . ?
F1A C3A F2A 109.7(7) . . ?
F1A C3A F3A 107.4(6) . . ?
F2A C3A S1A 110.0(5) . . ?
F2A C3A F3A 108.1(6) . . ?
F3A C3A S1A 109.8(7) . . ?
O1B S1B C3B 100.9(5) . . ?
O2B S1B O1B 114.7(5) . . ?
O2B S1B O3B 118.8(5) . . ?
O2B S1B C3B 102.6(8) . . ?
O3B S1B O1B 112.7(5) . . ?
O3B S1B C3B 104.1(7) . . ?
B1 O1B S1B 135.3(7) . . ?
F1B C3B S1B 110.7(8) . . ?
F1B C3B F3B 108.9(7) . . ?
F2B C3B S1B 109.9(8) . . ?
F2B C3B F1B 110.5(7) . . ?
F2B C3B F3B 107.9(6) . . ?
F3B C3B S1B 108.8(9) . . ?
C111 B2 C117 109.5(4) . . ?
C111 B2 C123 106.6(4) . . ?
C111 B2 C129 111.3(4) . . ?
C117 B2 C123 111.8(4) . . ?
C117 B2 C129 109.8(4) . . ?
C129 B2 C123 107.9(4) . . ?
C112 C111 B2 123.7(4) . . ?
C112 C111 C116 114.5(4) . . ?
C116 C111 B2 121.4(4) . . ?
C111 C112 C113 122.5(5) . . ?
C114 C113 C112 120.3(5) . . ?
C115 C114 C113 118.8(5) . . ?
C114 C115 C116 120.0(5) . . ?
C115 C116 C111 123.7(5) . . ?
C118 C117 B2 120.4(4) . . ?
C122 C117 B2 125.3(4) . . ?
C122 C117 C118 114.3(4) . . ?
C119 C118 C117 122.8(4) . . ?
C120 C119 C118 121.3(4) . . ?
C119 C120 C121 118.2(4) . . ?
C120 C121 C122 119.8(4) . . ?
C117 C122 C121 123.6(4) . . ?
C124 C123 B2 121.4(4) . . ?
C128 C123 B2 124.2(4) . . ?
C128 C123 C124 114.4(4) . . ?
C125 C124 C123 123.6(4) . . ?
C126 C125 C124 119.8(4) . . ?
C127 C126 C125 119.2(4) . . ?
C126 C127 C128 119.6(4) . . ?
C123 C128 C127 123.4(4) . . ?
C130 C129 B2 121.7(4) . . ?
C134 C129 B2 124.4(4) . . ?
C134 C129 C130 113.9(4) . . ?
C131 C130 C129 123.1(4) . . ?
C132 C131 C130 120.5(5) . . ?
C133 C132 C131 118.5(5) . . ?
C132 C133 C134 120.6(5) . . ?
C133 C134 C129 123.4(4) . . ?

_database_code_depnum_ccdc_archive 'CCDC 1001685'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_gb_mm1
_audit_creation_date             2014-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H54 B F3 N3 O3 S, C24 H20 B'
_chemical_formula_sum            'C60 H74 B2 F3 N3 O3 S'
_chemical_formula_weight         995.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2524(5)
_cell_length_b                   13.4771(5)
_cell_length_c                   28.1965(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.7220(10)
_cell_angle_gamma                90
_cell_volume                     5413.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34655
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.509
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8741
_reflns_number_total             10835
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0670P)²+2.1800P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1350
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H12(0.018) H13(0.019) H15(0.016) H17(0.02) H21(0.019) H22(0.02)
 H24A(0.027) H24B(0.027) H24C(0.027) H25(0.02) H26A(0.027) H26B(0.027)
 H26C(0.027) H28A(0.022) H28B(0.022) H28C(0.022) H29(0.02) H30(0.026)
 H31(0.016) H32A(0.019) H32B(0.019) H33(0.018) H36(0.022) H37(0.022) H38(0.02)
 H39(0.025) H40(0.02) H42A(0.026) H42B(0.026) H42C(0.026) H43A(0.038)
 H43B(0.038) H43C(0.038) H44A(0.029) H44B(0.029) H44C(0.029) H45(0.019)
 H47A(0.026) H47B(0.026) H47C(0.026) H48(0.023) H49(0.022) H51A(0.022)
 H51B(0.022) H52(0.021) H53A(0.021) H53B(0.021) H54(0.023) H55(0.025) H56(0.03)
 H58(0.019) H59A(0.028) H59B(0.028) H59C(0.028) H60(0.017) H61(0.036)
 H62(0.032) H63(0.041) H64(0.025) H65A(0.031) H65B(0.031) H65C(0.031)
 H66(0.039) H67A(0.035) H67B(0.035) H67C(0.035) H68(0.036) H69A(0.044)
 H69B(0.044) H69C(0.044) H70A(0.037) H70B(0.037) H70C(0.037) H71(0.037)
 Fixed X: H12(-0.3248) H13(0.2593) H15(0.4983) H17(-0.4037) H21(0.4954) H22(-
 0.5316) H24A(0.1411) H24B(0.2165) H24C(0.1282) H25(0.388) H26A(0.2293)
 H26B(0.3225) H26C(0.3028) H28A(0.5014) H28B(0.5342) H28C(0.5449) H29(-0.392)
 H30(-0.21) H31(0.2757) H32A(0.4727) H32B(0.4081) H33(0.2006) H36(-0.2523) H37(-
 0.5437) H38(0.1054) H39(-0.2615) H40(-0.61) H42A(0.4922) H42B(0.5314)
 H42C(0.4242) H43A(0.0535) H43B(0.0253) H43C(-0.0476) H44A(0.1132) H44B(0.0577)
 H44C(0.1102) H45(0.0753) H47A(0.6149) H47B(0.6487) H47C(0.6153) H48(-0.2138)
 H49(-0.1588) H51A(0.3048) H51B(0.3672) H52(-0.0731) H53A(0.1965) H53B(0.2134)
 H54(-0.3194) H55(-0.4194) H56(-0.0896) H58(-0.098) H59A(0.2907) H59B(0.3833)
 H59C(0.3503) H60(0.2992) H61(0.0255) H62(-0.1225) H63(-0.2952) H64(-0.15)
 H65A(0.2028) H65B(0.1413) H65C(0.2511) H66(0.0406) H67A(-0.0769) H67B(-0.0445)
 H67C(0.0002) H68(-0.1571) H69A(0.2864) H69B(0.1943) H69C(0.2911) H70A(0.4373)
 H70B(0.4991) H70C(0.452) H71(-0.4267)
 Fixed Y: H12(0.829) H13(0.4335) H15(0.6792) H17(0.6112) H21(0.5914)
 H22(0.7945) H24A(1.0223) H24B(1.1043) H24C(1.0944) H25(0.4859) H26A(1.0731)
 H26B(1.0802) H26C(0.9866) H28A(0.4701) H28B(0.4517) H28C(0.5572) H29(0.8428)
 H30(0.5091) H31(0.9552) H32A(0.6312) H32B(0.5578) H33(0.4848) H36(0.7199)
 H37(0.5634) H38(0.6287) H39(0.5886) H40(0.6545) H42A(0.7804) H42B(0.8268)
 H42C(0.8023) H43A(0.6233) H43B(0.5351) H43C(0.6188) H44A(0.5716) H44B(0.4783)
 H44C(0.4751) H45(1.0704) H47A(0.578) H47B(0.6875) H47C(0.6528) H48(0.59)
 H49(0.9155) H51A(0.8164) H51B(0.7671) H52(1.061) H53A(0.6875) H53B(0.5799)
 H54(0.7497) H55(0.905) H56(0.7529) H58(0.7719) H59A(0.4492) H59B(0.3943)
 H59C(0.3934) H60(0.8103) H61(0.674) H62(0.6777) H63(1.172) H64(0.9282)
 H65A(0.3248) H65B(0.3252) H65C(0.3226) H66(0.7134) H67A(0.7073) H67B(0.6049)
 H67C(0.7036) H68(1.0977) H69A(0.5339) H69B(0.5889) H69C(0.644) H70A(0.8287)
 H70B(0.7832) H70C(0.8873) H71(1.0744)
 Fixed Z: H12(0.4089) H13(0.1777) H15(0.2914) H17(0.4855) H21(0.1734)
 H22(0.606) H24A(0.2724) H24B(0.2838) H24C(0.3153) H25(0.1371) H26A(0.3896)
 H26B(0.3616) H26C(0.3927) H28A(0.3004) H28B(0.3533) H28C(0.3306) H29(0.5739)
 H30(0.4011) H31(0.3113) H32A(0.392) H32B(0.4197) H33(0.2958) H36(0.5986)
 H37(0.5166) H38(0.3189) H39(0.3317) H40(0.5769) H42A(0.2031) H42B(0.2507)
 H42C(0.2445) H43A(0.4024) H43B(0.3687) H43C(0.3791) H44A(0.2356) H44B(0.2525)
 H44C(0.2045) H45(0.388) H47A(0.2554) H47B(0.2637) H47C(0.2129) H48(0.4728)
 H49(0.4162) H51A(0.3986) H51B(0.4385) H52(0.4194) H53A(0.4094) H53B(0.3908)
 H54(0.3367) H55(0.4764) H56(0.4868) H58(0.384) H59A(0.3651) H59B(0.3812)
 H59C(0.3276) H60(0.3016) H61(0.6126) H62(0.6447) H63(0.4802) H64(0.5183)
 H65A(0.2301) H65B(0.2753) H65C(0.2808) H66(0.5329) H67A(0.304) H67B(0.2838)
 H67C(0.2655) H68(0.5073) H69A(0.4608) H69B(0.4746) H69C(0.4786) H70A(0.3509)
 H70B(0.3924) H70C(0.3986) H71(0.4654)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.16141(9) 0.90548(10) 0.34455(5) 0.0116(3) Uani 1 1 d . . . . .
N7 N 0.35289(9) 0.59251(9) 0.31175(5) 0.0107(3) Uani 1 1 d . . . . .
C9 C -0.27009(11) 0.72035(12) 0.45023(6) 0.0140(3) Uani 1 1 d . . . . .
N10 N 0.08282(9) 0.76595(10) 0.34462(5) 0.0124(3) Uani 1 1 d . . . . .
C11 C 0.43322(11) 0.60246(11) 0.23640(6) 0.0126(3) Uani 1 1 d . . . . .
C12 C -0.30112(11) 0.76474(12) 0.40788(6) 0.0149(3) Uani 1 1 d . . . . .
H12 H -0.3248 0.8290 0.4089 0.018 Uiso 1 1 calc R . . . .
C13 C 0.30307(12) 0.47466(12) 0.19284(6) 0.0156(3) Uani 1 1 d . . . . .
H13 H 0.2593 0.4335 0.1777 0.019 Uiso 1 1 calc R . . . .
C14 C 0.28923(11) 0.50217(12) 0.23988(6) 0.0129(3) Uani 1 1 d . . . . .
C15 C 0.50453(11) 0.67693(12) 0.25689(6) 0.0137(3) Uani 1 1 d . . . . .
H15 H 0.4983 0.6792 0.2914 0.016 Uiso 1 1 calc R . . . .
C16 C 0.07689(11) 0.92504(12) 0.36674(6) 0.0127(3) Uani 1 1 d . . . . .
C17 C -0.42867(11) 0.64922(12) 0.50955(6) 0.0165(3) Uani 1 1 d . . . . .
H17 H -0.4037 0.6112 0.4855 0.020 Uiso 1 1 calc R . . . .
C18 C 0.35593(11) 0.56652(11) 0.26129(6) 0.0113(3) Uani 1 1 d . . . . .
C19 C -0.37907(11) 0.73388(12) 0.52532(6) 0.0137(3) Uani 1 1 d . . . . .
C20 C -0.18838(12) 0.74021(12) 0.53655(6) 0.0157(3) Uani 1 1 d . . . . .
C21 C 0.44387(11) 0.56998(12) 0.19004(6) 0.0155(3) Uani 1 1 d . . . . .
H21 H 0.4954 0.5914 0.1734 0.019 Uiso 1 1 calc R . . . .
C22 C -0.50650(12) 0.75762(13) 0.58157(6) 0.0167(3) Uani 1 1 d . . . . .
H22 H -0.5316 0.7945 0.6060 0.020 Uiso 1 1 calc R . . . .
C23 C 0.02642(11) 0.83655(12) 0.36624(6) 0.0131(3) Uani 1 1 d . . . . .
C24 C 0.17314(12) 1.05852(13) 0.29731(6) 0.0177(4) Uani 1 1 d . . . . .
H24A H 0.1411 1.0223 0.2724 0.027 Uiso 1 1 calc GR . . . .
H24B H 0.2165 1.1043 0.2838 0.027 Uiso 1 1 calc GR . . . .
H24C H 0.1282 1.0944 0.3153 0.027 Uiso 1 1 calc GR . . . .
C25 C 0.37973(12) 0.50668(12) 0.16811(6) 0.0169(3) Uani 1 1 d . . . . .
H25 H 0.3880 0.4859 0.1371 0.020 Uiso 1 1 calc R . . . .
C26 C 0.27477(12) 1.03608(13) 0.37235(6) 0.0177(4) Uani 1 1 d . . . . .
H26A H 0.2293 1.0731 0.3896 0.027 Uiso 1 1 calc GR . . . .
H26B H 0.3225 1.0802 0.3616 0.027 Uiso 1 1 calc GR . . . .
H26C H 0.3028 0.9866 0.3927 0.027 Uiso 1 1 calc GR . . . .
C27 C -0.28309(12) 0.89420(12) 0.49788(6) 0.0157(3) Uani 1 1 d . . . . .
C28 C 0.50637(11) 0.49889(12) 0.33153(6) 0.0150(3) Uani 1 1 d . . . . .
H28A H 0.5014 0.4701 0.3004 0.022 Uiso 1 1 calc GR . . . .
H28B H 0.5342 0.4517 0.3533 0.022 Uiso 1 1 calc GR . . . .
H28C H 0.5449 0.5572 0.3306 0.022 Uiso 1 1 calc GR . . . .
C29 C -0.42173(12) 0.78620(12) 0.56200(6) 0.0163(3) Uani 1 1 d . . . . .
H29 H -0.3920 0.8428 0.5739 0.020 Uiso 1 1 calc R . . . .
C30 C -0.23277(12) 0.57375(13) 0.40231(7) 0.0215(4) Uani 1 1 d . . . . .
H30 H -0.2100 0.5091 0.4011 0.026 Uiso 1 1 calc R . . . .
C31 C 0.22671(11) 0.98603(12) 0.32994(6) 0.0136(3) Uani 1 1 d . . . . .
H31 H 0.2757 0.9552 0.3113 0.016 Uiso 1 1 calc R . . . .
C32 C 0.41347(11) 0.59562(13) 0.39067(6) 0.0156(3) Uani 1 1 d . . . . .
H32A H 0.4727 0.6312 0.3920 0.019 Uiso 1 1 calc R . . . .
H32B H 0.4081 0.5578 0.4197 0.019 Uiso 1 1 calc R . . . .
C33 C 0.20128(11) 0.46204(12) 0.26276(6) 0.0152(3) Uani 1 1 d . . . . .
H33 H 0.2006 0.4848 0.2958 0.018 Uiso 1 1 calc R . . . .
C34 C 0.40911(11) 0.52675(12) 0.34782(6) 0.0129(3) Uani 1 1 d . . . . .
C35 C 0.16457(11) 0.80846(12) 0.33188(6) 0.0118(3) Uani 1 1 d . . . . .
C36 C -0.19396(12) 0.71800(13) 0.58475(6) 0.0183(4) Uani 1 1 d . . . . .
H36 H -0.2523 0.7199 0.5986 0.022 Uiso 1 1 calc R . . . .
C37 C -0.51346(12) 0.61978(13) 0.52835(6) 0.0183(4) Uani 1 1 d . . . . .
H37 H -0.5437 0.5634 0.5166 0.022 Uiso 1 1 calc R . . . .
C38 C 0.05162(11) 0.66399(12) 0.33176(6) 0.0171(4) Uani 1 1 d . . . . .
H38 H 0.1054 0.6287 0.3189 0.020 Uiso 1 1 calc R . . . .
C39 C -0.26377(12) 0.62077(14) 0.36085(7) 0.0211(4) Uani 1 1 d . . . . .
H39 H -0.2615 0.5886 0.3317 0.025 Uiso 1 1 calc R . . . .
C40 C -0.55319(11) 0.67385(13) 0.56443(6) 0.0169(4) Uani 1 1 d . . . . .
H40 H -0.6100 0.6545 0.5769 0.020 Uiso 1 1 calc R . . . .
C41 C 0.30927(10) 0.66686(12) 0.33109(6) 0.0116(3) Uani 1 1 d . . . . .
C42 C 0.48640(12) 0.78136(12) 0.23693(6) 0.0176(4) Uani 1 1 d . . . . .
H42A H 0.4922 0.7804 0.2031 0.026 Uiso 1 1 calc GR . . . .
H42B H 0.5314 0.8268 0.2507 0.026 Uiso 1 1 calc GR . . . .
H42C H 0.4242 0.8023 0.2445 0.026 Uiso 1 1 calc GR . . . .
C43 C 0.01749(12) 0.60474(14) 0.37450(7) 0.0251(4) Uani 1 1 d . . . . .
H43A H 0.0535 0.6233 0.4024 0.038 Uiso 1 1 calc GR . . . .
H43B H 0.0253 0.5351 0.3687 0.038 Uiso 1 1 calc GR . . . .
H43C H -0.0476 0.6188 0.3791 0.038 Uiso 1 1 calc GR . . . .
C44 C 0.11220(11) 0.50039(14) 0.23634(6) 0.0196(4) Uani 1 1 d . . . . .
H44A H 0.1132 0.5716 0.2356 0.029 Uiso 1 1 calc GR . . . .
H44B H 0.0577 0.4783 0.2525 0.029 Uiso 1 1 calc GR . . . .
H44C H 0.1102 0.4751 0.2045 0.029 Uiso 1 1 calc GR . . . .
C45 C 0.04118(11) 1.01156(12) 0.38705(6) 0.0158(3) Uani 1 1 d . . . . .
H45 H 0.0753 1.0704 0.3880 0.019 Uiso 1 1 calc R . . . .
C47 C 0.60530(11) 0.64592(13) 0.24621(6) 0.0172(4) Uani 1 1 d . . . . .
H47A H 0.6149 0.5780 0.2554 0.026 Uiso 1 1 calc GR . . . .
H47B H 0.6487 0.6875 0.2637 0.026 Uiso 1 1 calc GR . . . .
H47C H 0.6153 0.6528 0.2129 0.026 Uiso 1 1 calc GR . . . .
C48 C -0.23560(12) 0.62293(13) 0.44569(6) 0.0190(4) Uani 1 1 d . . . . .
H48 H -0.2138 0.5900 0.4728 0.023 Uiso 1 1 calc R . . . .
C49 C -0.09895(12) 0.91639(13) 0.40390(6) 0.0180(4) Uani 1 1 d . . . . .
H49 H -0.1588 0.9155 0.4162 0.022 Uiso 1 1 calc R . . . .
B50 B -0.27951(13) 0.77212(14) 0.50283(7) 0.0139(4) Uani 1 1 d . . . . .
C51 C 0.35795(12) 0.77259(13) 0.40437(6) 0.0179(4) Uani 1 1 d . . . . .
H51A H 0.3048 0.8164 0.3986 0.022 Uiso 1 1 calc R . . . .
H51B H 0.3672 0.7671 0.4385 0.022 Uiso 1 1 calc R . . . .
C52 C -0.04714(12) 1.00520(13) 0.40553(6) 0.0176(4) Uani 1 1 d . . . . .
H52 H -0.0731 1.0610 0.4194 0.021 Uiso 1 1 calc R . . . .
C53 C 0.24112(12) 0.63319(14) 0.40961(6) 0.0179(4) Uani 1 1 d . . . . .
H53A H 0.1965 0.6875 0.4094 0.021 Uiso 1 1 calc R . . . .
H53B H 0.2134 0.5799 0.3908 0.021 Uiso 1 1 calc R . . . .
C54 C -0.29820(12) 0.71697(13) 0.36399(6) 0.0191(4) Uani 1 1 d . . . . .
H54 H -0.3194 0.7497 0.3367 0.023 Uiso 1 1 calc R . . . .
C55 C -0.36573(13) 0.94278(13) 0.48247(6) 0.0210(4) Uani 1 1 d . . . . .
H55 H -0.4194 0.9050 0.4764 0.025 Uiso 1 1 calc R . . . .
C56 C -0.09722(13) 0.73779(15) 0.51860(7) 0.0251(4) Uani 1 1 d . . . . .
H56 H -0.0896 0.7529 0.4868 0.030 Uiso 1 1 calc R . . . .
C57 C 0.33119(11) 0.66891(12) 0.38495(6) 0.0137(3) Uani 1 1 d . . . . .
C58 C -0.06374(11) 0.83070(13) 0.38472(6) 0.0156(3) Uani 1 1 d . . . . .
H58 H -0.0980 0.7719 0.3840 0.019 Uiso 1 1 calc R . . . .
C59 C 0.35318(11) 0.43215(13) 0.35621(7) 0.0188(4) Uani 1 1 d . . . . .
H59A H 0.2907 0.4492 0.3651 0.028 Uiso 1 1 calc GR . . . .
H59B H 0.3833 0.3943 0.3812 0.028 Uiso 1 1 calc GR . . . .
H59C H 0.3503 0.3934 0.3276 0.028 Uiso 1 1 calc GR . . . .
B60 B 0.25286(13) 0.75723(14) 0.30469(6) 0.0138(4) Uani 1 1 d . . . . .
H60 H 0.2992 0.8103 0.3016 0.017 Uiso 1 1 calc R . . . .
C61 C -0.02697(13) 0.69074(16) 0.59386(8) 0.0302(5) Uani 1 1 d . . . . .
H61 H 0.0255 0.6740 0.6126 0.036 Uiso 1 1 calc R . . . .
C62 C -0.11543(13) 0.69302(15) 0.61284(7) 0.0264(4) Uani 1 1 d . . . . .
H62 H -0.1225 0.6777 0.6447 0.032 Uiso 1 1 calc R . . . .
C63 C -0.29246(16) 1.10374(14) 0.48482(7) 0.0338(5) Uani 1 1 d . . . . .
H63 H -0.2952 1.1720 0.4802 0.041 Uiso 1 1 calc R . . . .
C64 C -0.20613(13) 0.95636(13) 0.50728(6) 0.0208(4) Uani 1 1 d . . . . .
H64 H -0.1500 0.9282 0.5183 0.025 Uiso 1 1 calc R . . . .
C65 C 0.19890(13) 0.34796(13) 0.26216(7) 0.0205(4) Uani 1 1 d . . . . .
H65A H 0.2028 0.3248 0.2301 0.031 Uiso 1 1 calc GR . . . .
H65B H 0.1413 0.3252 0.2753 0.031 Uiso 1 1 calc GR . . . .
H65C H 0.2511 0.3226 0.2808 0.031 Uiso 1 1 calc GR . . . .
C66 C -0.01825(13) 0.71387(17) 0.54631(8) 0.0322(5) Uani 1 1 d . . . . .
H66 H 0.0406 0.7134 0.5329 0.039 Uiso 1 1 calc R . . . .
C67 C -0.02446(12) 0.67056(14) 0.29266(7) 0.0237(4) Uani 1 1 d . . . . .
H67A H -0.0769 0.7073 0.3040 0.035 Uiso 1 1 calc GR . . . .
H67B H -0.0445 0.6049 0.2838 0.035 Uiso 1 1 calc GR . . . .
H67C H 0.0002 0.7036 0.2655 0.035 Uiso 1 1 calc GR . . . .
C68 C -0.21013(16) 1.05915(15) 0.50080(7) 0.0303(5) Uani 1 1 d . . . . .
H68 H -0.1571 1.0977 0.5073 0.036 Uiso 1 1 calc R . . . .
C69 C 0.25445(14) 0.59662(17) 0.46062(7) 0.0291(5) Uani 1 1 d . . . . .
H69A H 0.2864 0.5339 0.4608 0.044 Uiso 1 1 calc GR . . . .
H69B H 0.1943 0.5889 0.4746 0.044 Uiso 1 1 calc GR . . . .
H69C H 0.2911 0.6440 0.4786 0.044 Uiso 1 1 calc GR . . . .
C70 C 0.44461(12) 0.82258(14) 0.38474(7) 0.0249(4) Uani 1 1 d . . . . .
H70A H 0.4373 0.8287 0.3509 0.037 Uiso 1 1 calc GR . . . .
H70B H 0.4991 0.7832 0.3924 0.037 Uiso 1 1 calc GR . . . .
H70C H 0.4520 0.8873 0.3986 0.037 Uiso 1 1 calc GR . . . .
C71 C -0.37068(15) 1.04534(14) 0.47585(7) 0.0306(5) Uani 1 1 d . . . . .
H71 H -0.4267 1.0744 0.4654 0.037 Uiso 1 1 calc R . . . .
S1 S 0.19409(3) 0.81478(3) 0.21851(2) 0.01787(12) Uani 1 1 d . . . . .
O5 O 0.22051(8) 0.73164(8) 0.25352(4) 0.0164(3) Uani 1 1 d . . . . .
F1 F 0.20166(7) 0.81507(8) 0.12747(4) 0.0246(2) Uani 1 1 d . . . . .
F2 F 0.31226(7) 0.73156(9) 0.16202(4) 0.0285(3) Uani 1 1 d . . . . .
F3 F 0.17258(9) 0.67084(8) 0.15652(4) 0.0328(3) Uani 1 1 d . . . . .
C3 C 0.22220(12) 0.75292(13) 0.16286(6) 0.0189(4) Uani 1 1 d . . . . .
O1 O 0.25618(10) 0.89755(9) 0.22211(5) 0.0260(3) Uani 1 1 d . . . . .
O2 O 0.09557(9) 0.83129(11) 0.21683(5) 0.0300(3) 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
N5 C16 1.399(2) . ?
N5 C31 1.496(2) . ?
N5 C35 1.357(2) . ?
N7 C18 1.467(2) . ?
N7 C34 1.553(2) . ?
N7 C41 1.307(2) . ?
C9 C12 1.395(2) . ?
C9 C48 1.409(2) . ?
C9 B50 1.648(2) . ?
N10 C23 1.397(2) . ?
N10 C35 1.356(2) . ?
N10 C38 1.486(2) . ?
C11 C15 1.529(2) . ?
C11 C18 1.410(2) . ?
C11 C21 1.391(2) . ?
C12 C54 1.397(2) . ?
C13 C14 1.397(2) . ?
C13 C25 1.383(2) . ?
C14 C18 1.409(2) . ?
C14 C33 1.526(2) . ?
C15 C42 1.535(2) . ?
C15 C47 1.534(2) . ?
C16 C23 1.393(2) . ?
C16 C45 1.402(2) . ?
C17 C19 1.407(2) . ?
C17 C37 1.392(2) . ?
C19 C29 1.405(2) . ?
C19 B50 1.654(2) . ?
C20 C36 1.396(2) . ?
C20 B50 1.644(2) . ?
C20 C56 1.409(2) . ?
C21 C25 1.383(2) . ?
C22 C29 1.397(2) . ?
C22 C40 1.390(2) . ?
C23 C58 1.403(2) . ?
C24 C31 1.530(2) . ?
C26 C31 1.518(2) . ?
C27 B50 1.652(2) . ?
C27 C55 1.405(2) . ?
C27 C64 1.399(2) . ?
C28 C34 1.520(2) . ?
C30 C39 1.390(3) . ?
C30 C48 1.393(3) . ?
C32 C34 1.523(2) . ?
C32 C57 1.538(2) . ?
C33 C44 1.542(2) . ?
C33 C65 1.538(2) . ?
C34 C59 1.526(2) . ?
C35 B60 1.645(2) . ?
C36 C62 1.393(3) . ?
C37 C40 1.386(2) . ?
C38 C43 1.537(3) . ?
C38 C67 1.526(2) . ?
C39 C54 1.390(3) . ?
C41 C57 1.541(2) . ?
C41 B60 1.627(2) . ?
C45 C52 1.380(2) . ?
C49 C52 1.406(2) . ?
C49 C58 1.376(2) . ?
C51 C57 1.545(2) . ?
C51 C70 1.525(2) . ?
C53 C57 1.555(2) . ?
C53 C69 1.527(2) . ?
C55 C71 1.396(3) . ?
C56 C66 1.389(3) . ?
B60 O5 1.540(2) . ?
C61 C62 1.385(3) . ?
C61 C66 1.386(3) . ?
C63 C68 1.382(3) . ?
C63 C71 1.382(3) . ?
C64 C68 1.398(3) . ?
S1 O5 1.5329(12) . ?
S1 C3 1.8318(18) . ?
S1 O1 1.4256(14) . ?
S1 O2 1.4210(14) . ?
F1 C3 1.329(2) . ?
F2 C3 1.316(2) . ?
F3 C3 1.322(2) . ?

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
C16 N5 C31 122.52(13) . . ?
C35 N5 C16 109.59(13) . . ?
C35 N5 C31 126.95(13) . . ?
C18 N7 C34 117.97(12) . . ?
C41 N7 C18 128.01(13) . . ?
C41 N7 C34 114.01(13) . . ?
C12 C9 C48 115.11(15) . . ?
C12 C9 B50 123.79(14) . . ?
C48 C9 B50 120.94(15) . . ?
C23 N10 C38 124.36(13) . . ?
C35 N10 C23 109.75(13) . . ?
C35 N10 C38 125.39(13) . . ?
C18 C11 C15 123.90(14) . . ?
C21 C11 C15 118.13(14) . . ?
C21 C11 C18 117.95(15) . . ?
C9 C12 C54 122.92(16) . . ?
C25 C13 C14 122.16(15) . . ?
C13 C14 C18 117.22(15) . . ?
C13 C14 C33 116.65(14) . . ?
C18 C14 C33 126.10(15) . . ?
C11 C15 C42 111.15(13) . . ?
C11 C15 C47 111.25(13) . . ?
C47 C15 C42 109.03(13) . . ?
N5 C16 C45 131.89(15) . . ?
C23 C16 N5 106.59(13) . . ?
C23 C16 C45 121.52(14) . . ?
C37 C17 C19 122.99(16) . . ?
C11 C18 N7 116.56(13) . . ?
C11 C18 C14 121.69(15) . . ?
C14 C18 N7 121.55(14) . . ?
C17 C19 B50 124.07(15) . . ?
C29 C19 C17 114.53(15) . . ?
C29 C19 B50 121.40(14) . . ?
C36 C20 B50 123.50(15) . . ?
C36 C20 C56 115.15(16) . . ?
C56 C20 B50 121.29(15) . . ?
C25 C21 C11 121.67(15) . . ?
C40 C22 C29 119.82(16) . . ?
N10 C23 C58 131.98(15) . . ?
C16 C23 N10 106.48(13) . . ?
C16 C23 C58 121.53(15) . . ?
C21 C25 C13 119.26(16) . . ?
C55 C27 B50 120.91(15) . . ?
C64 C27 B50 123.94(16) . . ?
C64 C27 C55 115.13(16) . . ?
C22 C29 C19 123.40(15) . . ?
C39 C30 C48 120.32(16) . . ?
N5 C31 C24 109.00(13) . . ?
N5 C31 C26 112.03(13) . . ?
C26 C31 C24 113.27(14) . . ?
C34 C32 C57 107.17(13) . . ?
C14 C33 C44 110.60(14) . . ?
C14 C33 C65 111.58(14) . . ?
C65 C33 C44 108.19(14) . . ?
C28 C34 N7 113.59(13) . . ?
C28 C34 C32 111.97(13) . . ?
C28 C34 C59 109.01(13) . . ?
C32 C34 N7 100.35(12) . . ?
C32 C34 C59 113.28(14) . . ?
C59 C34 N7 108.46(12) . . ?
N5 C35 N10 107.56(13) . . ?
N5 C35 B60 124.00(14) . . ?
N10 C35 B60 128.41(14) . . ?
C62 C36 C20 122.48(17) . . ?
C40 C37 C17 120.54(16) . . ?
N10 C38 C43 112.87(14) . . ?
N10 C38 C67 108.88(14) . . ?
C67 C38 C43 111.23(14) . . ?
C30 C39 C54 118.39(16) . . ?
C37 C40 C22 118.72(15) . . ?
N7 C41 C57 109.86(14) . . ?
N7 C41 B60 128.15(14) . . ?
C57 C41 B60 121.33(14) . . ?
C52 C45 C16 116.71(15) . . ?
C30 C48 C9 122.85(17) . . ?
C58 C49 C52 121.98(15) . . ?
C9 B50 C19 107.89(13) . . ?
C9 B50 C27 110.41(13) . . ?
C20 B50 C9 109.00(13) . . ?
C20 B50 C19 111.65(13) . . ?
C20 B50 C27 109.34(14) . . ?
C27 B50 C19 108.55(13) . . ?
C70 C51 C57 117.70(14) . . ?
C45 C52 C49 121.64(16) . . ?
C69 C53 C57 116.12(14) . . ?
C39 C54 C12 120.42(17) . . ?
C71 C55 C27 122.77(18) . . ?
C66 C56 C20 122.95(18) . . ?
C32 C57 C41 102.90(12) . . ?
C32 C57 C51 111.37(13) . . ?
C32 C57 C53 113.05(14) . . ?
C41 C57 C51 113.96(14) . . ?
C41 C57 C53 106.83(13) . . ?
C51 C57 C53 108.66(13) . . ?
C49 C58 C23 116.59(15) . . ?
C41 B60 C35 118.37(13) . . ?
O5 B60 C35 108.60(13) . . ?
O5 B60 C41 113.00(13) . . ?
C62 C61 C66 118.56(17) . . ?
C61 C62 C36 120.73(18) . . ?
C68 C63 C71 118.98(18) . . ?
C68 C64 C27 122.67(18) . . ?
C56 C66 C61 120.12(18) . . ?
C63 C68 C64 120.30(19) . . ?
C63 C71 C55 120.14(19) . . ?
O5 S1 C3 99.38(7) . . ?
O1 S1 O5 112.71(7) . . ?
O1 S1 C3 105.41(8) . . ?
O2 S1 O5 111.06(8) . . ?
O2 S1 C3 106.51(8) . . ?
O2 S1 O1 119.38(8) . . ?
S1 O5 B60 120.02(10) . . ?
F1 C3 S1 107.90(12) . . ?
F2 C3 S1 110.71(12) . . ?
F2 C3 F1 108.49(14) . . ?
F2 C3 F3 109.42(15) . . ?
F3 C3 S1 111.52(12) . . ?
F3 C3 F1 108.72(14) . . ?

_database_code_depnum_ccdc_archive 'CCDC 1001686'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl
_audit_creation_date             2014-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H37 B F3 N O3 S'
_chemical_formula_sum            'C23 H37 B F3 N O3 S'
_chemical_formula_weight         475.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1389(6)
_cell_length_b                   13.5546(7)
_cell_length_c                   16.2662(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.4560(10)
_cell_angle_gamma                90.00
_cell_volume                     2444.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.9448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19841
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                5747
_reflns_number_total             6162
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.9430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.53452(7) 0.21453(6) 0.69712(5) 0.01247(15) Uani 1 1 d . . .
B1 B 0.75613(9) 0.25294(8) 0.73213(6) 0.0166(2) Uani 1 1 d . . .
C1 C 0.64513(8) 0.19990(7) 0.68006(5) 0.01287(16) Uani 1 1 d . . .
C2 C 0.64974(8) 0.12323(7) 0.61251(5) 0.01393(17) Uani 1 1 d . . .
C3 C 0.51531(8) 0.10284(8) 0.58503(6) 0.01725(18) Uani 1 1 d . . .
C4 C 0.43887(8) 0.15311(7) 0.64674(6) 0.01456(17) Uani 1 1 d . . .
C5 C 0.50467(8) 0.28360(7) 0.76151(5) 0.01318(17) Uani 1 1 d . . .
C6 C 0.47944(8) 0.38253(7) 0.73891(6) 0.01480(17) Uani 1 1 d . . .
C7 C 0.44997(9) 0.44733(7) 0.80080(6) 0.01825(18) Uani 1 1 d . . .
C8 C 0.44622(9) 0.41553(8) 0.88161(6) 0.01969(19) Uani 1 1 d . . .
C9 C 0.47511(9) 0.31892(8) 0.90279(6) 0.01790(18) Uani 1 1 d . . .
C10 C 0.50630(8) 0.25052(7) 0.84385(5) 0.01436(17) Uani 1 1 d . . .
C11 C 0.71562(9) 0.16213(8) 0.53937(6) 0.01829(18) Uani 1 1 d . . .
C12 C 0.68092(11) 0.26678(9) 0.51165(7) 0.0244(2) Uani 1 1 d . . .
C13 C 0.71541(8) 0.03156(7) 0.65228(6) 0.01643(18) Uani 1 1 d . . .
C14 C 0.73118(10) -0.05259(8) 0.59182(6) 0.0215(2) Uani 1 1 d . . .
C15 C 0.38193(10) 0.07967(8) 0.70227(7) 0.0228(2) Uani 1 1 d . . .
C16 C 0.34017(9) 0.21802(8) 0.60425(7) 0.0213(2) Uani 1 1 d . . .
C17 C 0.48514(9) 0.42385(7) 0.65212(6) 0.01716(18) Uani 1 1 d . . .
C18 C 0.36441(10) 0.47024(8) 0.61864(7) 0.0237(2) Uani 1 1 d . . .
C19 C 0.58623(10) 0.50056(8) 0.64944(7) 0.0226(2) Uani 1 1 d . . .
C20 C 0.54203(8) 0.14713(7) 0.87367(6) 0.01616(17) Uani 1 1 d . . .
C21 C 0.43831(10) 0.09572(8) 0.91282(6) 0.0217(2) Uani 1 1 d . . .
C22 C 0.65292(9) 0.14849(9) 0.93761(6) 0.0222(2) Uani 1 1 d . . .
C23 C 1.07021(9) 0.29166(8) 0.77191(7) 0.0207(2) Uani 1 1 d . . .
F1 F 1.10471(7) 0.20028(5) 0.79128(5) 0.03468(17) Uani 1 1 d . . .
F2 F 1.16878(6) 0.34508(5) 0.76524(5) 0.03402(17) Uani 1 1 d . . .
F3 F 1.01320(6) 0.32825(6) 0.83310(4) 0.03436(17) Uani 1 1 d . . .
S1 S 0.97343(2) 0.29453(2) 0.674891(15) 0.02312(8) Uani 1 1 d . . .
O1 O 0.87391(6) 0.22559(6) 0.69263(4) 0.01953(15) Uani 1 1 d . . .
O2 O 1.04386(8) 0.24962(10) 0.61673(6) 0.0462(3) Uani 1 1 d . . .
O3 O 0.93673(8) 0.39482(7) 0.66486(7) 0.0421(3) Uani 1 1 d . . .
H3A H 0.4952(13) 0.1315(11) 0.5294(9) 0.0279(6) Uiso 1 1 d . . .
H3B H 0.4993(13) 0.0327(11) 0.5839(9) 0.0279(6) Uiso 1 1 d . . .
H7 H 0.4313(13) 0.5149(11) 0.7865(9) 0.0279(6) Uiso 1 1 d . . .
H8 H 0.4253(13) 0.4614(11) 0.9229(9) 0.0279(6) Uiso 1 1 d . . .
H9 H 0.4741(13) 0.2975(11) 0.9592(9) 0.0279(6) Uiso 1 1 d . . .
H11A H 0.8038(13) 0.1597(11) 0.5536(9) 0.0279(6) Uiso 1 1 d . . .
H11B H 0.6957(13) 0.1156(11) 0.4927(9) 0.0279(6) Uiso 1 1 d . . .
H12A H 0.5965(14) 0.2738(11) 0.4990(9) 0.0279(6) Uiso 1 1 d . . .
H12B H 0.7188(13) 0.2841(11) 0.4631(9) 0.0279(6) Uiso 1 1 d . . .
H12C H 0.7046(13) 0.3142(11) 0.5534(9) 0.0279(6) Uiso 1 1 d . . .
H13A H 0.7952(14) 0.0518(11) 0.6772(9) 0.0279(6) Uiso 1 1 d . . .
H13B H 0.6703(13) 0.0078(11) 0.6978(9) 0.0279(6) Uiso 1 1 d . . .
H14A H 0.6529(13) -0.0754(11) 0.5658(9) 0.0279(6) Uiso 1 1 d . . .
H14B H 0.7703(13) -0.1080(11) 0.6207(9) 0.0279(6) Uiso 1 1 d . . .
H14C H 0.7807(13) -0.0338(11) 0.5482(9) 0.0279(6) Uiso 1 1 d . . .
H15A H 0.3374(13) 0.1118(11) 0.7427(9) 0.0279(6) Uiso 1 1 d . . .
H15B H 0.4432(14) 0.0358(11) 0.7313(9) 0.0279(6) Uiso 1 1 d . . .
H15C H 0.3233(13) 0.0397(11) 0.6684(9) 0.0279(6) Uiso 1 1 d . . .
H16A H 0.2814(13) 0.1757(11) 0.5748(9) 0.0279(6) Uiso 1 1 d . . .
H16B H 0.3707(13) 0.2624(11) 0.5640(9) 0.0279(6) Uiso 1 1 d . . .
H16C H 0.2993(13) 0.2542(11) 0.6446(9) 0.0279(6) Uiso 1 1 d . . .
H17 H 0.5031(13) 0.3695(11) 0.6158(9) 0.0279(6) Uiso 1 1 d . . .
H18A H 0.2965(14) 0.4243(11) 0.6211(9) 0.0279(6) Uiso 1 1 d . . .
H18B H 0.3695(13) 0.4909(11) 0.5615(9) 0.0279(6) Uiso 1 1 d . . .
H18C H 0.3474(13) 0.5276(11) 0.6493(9) 0.0279(6) Uiso 1 1 d . . .
H19A H 0.5734(13) 0.5569(11) 0.6845(9) 0.0279(6) Uiso 1 1 d . . .
H19B H 0.5876(13) 0.5248(11) 0.5938(9) 0.0279(6) Uiso 1 1 d . . .
H19C H 0.6641(14) 0.4723(11) 0.6666(9) 0.0279(6) Uiso 1 1 d . . .
H20 H 0.5632(13) 0.1087(11) 0.8263(9) 0.0279(6) Uiso 1 1 d . . .
H21A H 0.4266(13) 0.1246(11) 0.9676(9) 0.0279(6) Uiso 1 1 d . . .
H21B H 0.4564(13) 0.0258(11) 0.9220(9) 0.0279(6) Uiso 1 1 d . . .
H21C H 0.3622(13) 0.1010(11) 0.8779(9) 0.0279(6) Uiso 1 1 d . . .
H22A H 0.7204(13) 0.1808(11) 0.9167(9) 0.0279(6) Uiso 1 1 d . . .
H22B H 0.6758(13) 0.0802(11) 0.9515(9) 0.0279(6) Uiso 1 1 d . . .
H22C H 0.6345(13) 0.1809(11) 0.9877(9) 0.0279(6) Uiso 1 1 d . . .
H1 H 0.7653(13) 0.2210(11) 0.7949(9) 0.0279(6) Uiso 1 1 d . . .
H2 H 0.7443(13) 0.3330(11) 0.7320(9) 0.0279(6) Uiso 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
N1 C1 1.3037(11) . ?
N1 C4 1.5277(11) . ?
N1 C5 1.4663(11) . ?
B1 C1 1.6012(13) . ?
B1 O1 1.5593(12) . ?
B1 H1 1.104(15) . ?
B1 H2 1.093(15) . ?
C1 C2 1.5168(12) . ?
C2 C3 1.5464(12) . ?
C2 C11 1.5487(13) . ?
C2 C13 1.5516(13) . ?
C3 C4 1.5360(12) . ?
C3 H3A 0.991(15) . ?
C3 H3B 0.968(15) . ?
C4 C15 1.5226(14) . ?
C4 C16 1.5218(13) . ?
C5 C6 1.4116(13) . ?
C5 C10 1.4110(12) . ?
C6 C7 1.3984(13) . ?
C6 C17 1.5257(13) . ?
C7 C8 1.3877(14) . ?
C7 H7 0.963(15) . ?
C8 C9 1.3842(14) . ?
C8 H8 0.960(15) . ?
C9 C10 1.4009(13) . ?
C9 H9 0.963(15) . ?
C10 C20 1.5235(13) . ?
C11 C12 1.5269(15) . ?
C11 H11A 0.988(15) . ?
C11 H11B 0.996(15) . ?
C12 H12A 0.948(15) . ?
C12 H12B 0.959(15) . ?
C12 H12C 0.954(15) . ?
C13 C14 1.5270(13) . ?
C13 H13A 0.980(15) . ?
C13 H13B 0.988(15) . ?
C14 H14A 0.982(15) . ?
C14 H14B 0.966(15) . ?
C14 H14C 0.973(15) . ?
C15 H15A 0.964(15) . ?
C15 H15B 0.990(15) . ?
C15 H15C 0.978(15) . ?
C16 H16A 0.963(15) . ?
C16 H16B 0.974(15) . ?
C16 H16C 0.968(15) . ?
C17 C18 1.5365(14) . ?
C17 C19 1.5363(14) . ?
C17 H17 0.976(15) . ?
C18 H18A 0.984(15) . ?
C18 H18B 0.978(15) . ?
C18 H18C 0.952(15) . ?
C19 H19A 0.972(15) . ?
C19 H19B 0.964(15) . ?
C19 H19C 0.965(15) . ?
C20 C21 1.5380(13) . ?
C20 C22 1.5373(14) . ?
C20 H20 0.978(15) . ?
C21 H21A 0.993(15) . ?
C21 H21B 0.977(15) . ?
C21 H21C 0.977(15) . ?
C22 H22A 0.960(15) . ?
C22 H22B 0.980(15) . ?
C22 H22C 0.965(15) . ?
C23 F1 1.3260(12) . ?
C23 F2 1.3282(12) . ?
C23 F3 1.3267(13) . ?
C23 S1 1.8250(11) . ?
S1 O1 1.4987(7) . ?
S1 O2 1.4220(10) . ?
S1 O3 1.4245(10) . ?

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 N1 C4 115.33(7) . . ?
C1 N1 C5 122.16(8) . . ?
C5 N1 C4 122.49(7) . . ?
C1 B1 H1 108.2(8) . . ?
C1 B1 H2 110.9(8) . . ?
O1 B1 C1 108.24(7) . . ?
O1 B1 H1 106.2(7) . . ?
O1 B1 H2 110.0(8) . . ?
H1 B1 H2 113.1(11) . . ?
N1 C1 B1 121.13(8) . . ?
N1 C1 C2 110.87(8) . . ?
C2 C1 B1 127.82(8) . . ?
C1 C2 C3 103.49(7) . . ?
C1 C2 C11 111.99(8) . . ?
C1 C2 C13 107.09(7) . . ?
C3 C2 C11 110.81(7) . . ?
C3 C2 C13 112.49(8) . . ?
C11 C2 C13 110.73(7) . . ?
C2 C3 H3A 108.8(8) . . ?
C2 C3 H3B 110.7(9) . . ?
C4 C3 C2 108.27(7) . . ?
C4 C3 H3A 109.4(8) . . ?
C4 C3 H3B 109.6(9) . . ?
H3A C3 H3B 110.0(12) . . ?
N1 C4 C3 101.00(7) . . ?
C15 C4 N1 110.28(7) . . ?
C15 C4 C3 112.69(8) . . ?
C16 C4 N1 111.44(8) . . ?
C16 C4 C3 112.40(8) . . ?
C16 C4 C15 108.89(8) . . ?
C6 C5 N1 118.27(8) . . ?
C10 C5 N1 119.46(8) . . ?
C10 C5 C6 122.23(8) . . ?
C5 C6 C17 124.40(8) . . ?
C7 C6 C5 117.63(8) . . ?
C7 C6 C17 117.96(8) . . ?
C6 C7 H7 118.9(9) . . ?
C8 C7 C6 121.14(9) . . ?
C8 C7 H7 120.0(9) . . ?
C7 C8 H8 119.5(9) . . ?
C9 C8 C7 120.15(9) . . ?
C9 C8 H8 120.3(9) . . ?
C8 C9 C10 121.51(9) . . ?
C8 C9 H9 119.9(9) . . ?
C10 C9 H9 118.6(9) . . ?
C5 C10 C20 125.03(8) . . ?
C9 C10 C5 117.24(9) . . ?
C9 C10 C20 117.72(8) . . ?
C2 C11 H11A 110.0(8) . . ?
C2 C11 H11B 106.4(8) . . ?
C12 C11 C2 114.71(8) . . ?
C12 C11 H11A 108.6(9) . . ?
C12 C11 H11B 109.3(8) . . ?
H11A C11 H11B 107.6(12) . . ?
C11 C12 H12A 112.1(9) . . ?
C11 C12 H12B 110.5(9) . . ?
C11 C12 H12C 111.8(9) . . ?
H12A C12 H12B 107.6(12) . . ?
H12A C12 H12C 106.7(12) . . ?
H12B C12 H12C 107.9(12) . . ?
C2 C13 H13A 108.7(9) . . ?
C2 C13 H13B 108.7(9) . . ?
C14 C13 C2 114.10(8) . . ?
C14 C13 H13A 108.7(9) . . ?
C14 C13 H13B 109.7(9) . . ?
H13A C13 H13B 106.7(12) . . ?
C13 C14 H14A 111.1(9) . . ?
C13 C14 H14B 110.0(9) . . ?
C13 C14 H14C 112.4(9) . . ?
H14A C14 H14B 107.8(12) . . ?
H14A C14 H14C 108.1(12) . . ?
H14B C14 H14C 107.3(12) . . ?
C4 C15 H15A 112.3(9) . . ?
C4 C15 H15B 111.6(9) . . ?
C4 C15 H15C 108.8(8) . . ?
H15A C15 H15B 108.7(12) . . ?
H15A C15 H15C 106.0(12) . . ?
H15B C15 H15C 109.2(12) . . ?
C4 C16 H16A 108.0(9) . . ?
C4 C16 H16B 112.3(9) . . ?
C4 C16 H16C 110.6(9) . . ?
H16A C16 H16B 107.3(12) . . ?
H16A C16 H16C 107.4(12) . . ?
H16B C16 H16C 111.1(12) . . ?
C6 C17 C18 111.48(8) . . ?
C6 C17 C19 111.70(8) . . ?
C6 C17 H17 108.1(9) . . ?
C18 C17 H17 108.5(9) . . ?
C19 C17 C18 109.40(8) . . ?
C19 C17 H17 107.5(9) . . ?
C17 C18 H18A 112.1(9) . . ?
C17 C18 H18B 109.0(9) . . ?
C17 C18 H18C 111.1(9) . . ?
H18A C18 H18B 109.6(12) . . ?
H18A C18 H18C 107.7(12) . . ?
H18B C18 H18C 107.2(13) . . ?
C17 C19 H19A 111.5(9) . . ?
C17 C19 H19B 109.5(9) . . ?
C17 C19 H19C 111.3(9) . . ?
H19A C19 H19B 107.4(12) . . ?
H19A C19 H19C 108.7(12) . . ?
H19B C19 H19C 108.3(12) . . ?
C10 C20 C21 111.40(8) . . ?
C10 C20 C22 111.91(8) . . ?
C10 C20 H20 108.3(9) . . ?
C21 C20 H20 109.4(9) . . ?
C22 C20 C21 108.20(8) . . ?
C22 C20 H20 107.5(9) . . ?
C20 C21 H21A 111.2(9) . . ?
C20 C21 H21B 110.5(9) . . ?
C20 C21 H21C 111.8(9) . . ?
H21A C21 H21B 106.7(12) . . ?
H21A C21 H21C 108.2(12) . . ?
H21B C21 H21C 108.4(12) . . ?
C20 C22 H22A 111.8(9) . . ?
C20 C22 H22B 108.6(9) . . ?
C20 C22 H22C 110.8(9) . . ?
H22A C22 H22B 108.5(12) . . ?
H22A C22 H22C 109.1(12) . . ?
H22B C22 H22C 107.8(12) . . ?
F1 C23 F2 107.79(8) . . ?
F1 C23 F3 108.64(9) . . ?
F1 C23 S1 111.06(7) . . ?
F2 C23 S1 110.04(7) . . ?
F3 C23 F2 108.41(9) . . ?
F3 C23 S1 110.81(7) . . ?
O1 S1 C23 101.95(5) . . ?
O2 S1 C23 104.38(5) . . ?
O2 S1 O1 109.04(6) . . ?
O2 S1 O3 120.18(7) . . ?
O3 S1 C23 105.00(6) . . ?
O3 S1 O1 114.05(5) . . ?
S1 O1 B1 126.71(7) . . ?

_database_code_depnum_ccdc_archive 'CCDC 1001687'
