# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_130909b_0m
_database_code_depnum_ccdc_archive 'CCDC 1456652'
_audit_update_record             
;
2016-03-05 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H66 B F2 N3 O2 S2'
_chemical_formula_weight         1046.15

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3672(8)
_cell_length_b                   20.6388(18)
_cell_length_c                   29.622(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6880(10)
_cell_angle_gamma                90.00
_cell_volume                     5707.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4111
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      20.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9811
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40560
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10032
_reflns_number_gt                4700
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1711P)²+2.7691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10032
_refine_ls_number_parameters     699
_refine_ls_number_restraints     1632
_refine_ls_R_factor_all          0.1818
_refine_ls_R_factor_gt           0.0920
_refine_ls_wR_factor_ref         0.3253
_refine_ls_wR_factor_gt          0.2565
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.001

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 0.2920(8) 0.4943(3) 0.5787(2) 0.0492(17) Uani 1 1 d . . .
C1 C 0.2187(6) 0.4760(3) 0.49052(19) 0.0477(12) Uani 1 1 d U . .
C2 C 0.2453(6) 0.5324(3) 0.4644(2) 0.0493(11) Uani 1 1 d U . .
C3 C 0.2081(6) 0.5199(3) 0.4190(2) 0.0510(12) Uani 1 1 d U . .
C4 C 0.1625(7) 0.4233(3) 0.4635(2) 0.0526(13) Uani 1 1 d U . .
C5 C 0.1409(6) 0.3704(3) 0.4908(2) 0.0514(12) Uani 1 1 d U . .
C6 C 0.1849(6) 0.3940(3) 0.53556(19) 0.0476(12) Uani 1 1 d U . .
C7 C 0.2143(6) 0.3848(3) 0.6127(2) 0.0481(12) Uani 1 1 d U . .
C8 C 0.2090(6) 0.3519(3) 0.65500(19) 0.0472(12) Uani 1 1 d U . .
C9 C 0.2607(6) 0.3971(3) 0.68677(19) 0.0467(12) Uani 1 1 d U . .
C10 C 0.3003(6) 0.4545(3) 0.66436(19) 0.0466(12) Uani 1 1 d U . .
C11 C 0.2958(6) 0.5963(3) 0.4817(2) 0.0495(12) Uani 1 1 d U . .
C12 C 0.2131(7) 0.6516(3) 0.4712(2) 0.0583(13) Uani 1 1 d U . .
H12 H 0.1254 0.6474 0.4544 0.070 Uiso 1 1 calc R . .
C13 C 0.2593(7) 0.7114(3) 0.4854(2) 0.0629(15) Uani 1 1 d U . .
H13 H 0.2027 0.7476 0.4780 0.076 Uiso 1 1 calc R . .
C14 C 0.3881(7) 0.7190(3) 0.5104(2) 0.0582(14) Uani 1 1 d U . .
C15 C 0.4723(7) 0.6660(3) 0.5202(2) 0.0616(14) Uani 1 1 d U . .
H15 H 0.5603 0.6709 0.5369 0.074 Uiso 1 1 calc R . .
C16 C 0.4273(6) 0.6051(3) 0.5055(2) 0.0540(13) Uani 1 1 d U . .
H16 H 0.4867 0.5695 0.5117 0.065 Uiso 1 1 calc R . .
C17 C 0.5449(10) 0.7917(4) 0.5512(3) 0.102(3) Uani 1 1 d U . .
H17A H 0.5361 0.7726 0.5804 0.152 Uiso 1 1 calc R . .
H17B H 0.5617 0.8374 0.5546 0.152 Uiso 1 1 calc R . .
H17C H 0.6237 0.7721 0.5375 0.152 Uiso 1 1 calc R . .
C18 C 0.2179(6) 0.5623(3) 0.3794(2) 0.0499(12) Uani 1 1 d U . .
C19 C 0.1111(7) 0.5597(3) 0.3441(2) 0.0538(13) Uani 1 1 d U . .
H19 H 0.0336 0.5320 0.3461 0.065 Uiso 1 1 calc R . .
C20 C 0.1187(7) 0.5981(3) 0.3060(2) 0.0592(14) Uani 1 1 d U . .
H20 H 0.0455 0.5956 0.2829 0.071 Uiso 1 1 calc R . .
C21 C 0.2304(7) 0.6395(3) 0.3013(2) 0.0535(13) Uani 1 1 d U . .
C22 C 0.3400(7) 0.6414(3) 0.3370(2) 0.0601(14) Uani 1 1 d U . .
H22 H 0.4183 0.6685 0.3348 0.072 Uiso 1 1 calc R . .
C23 C 0.3323(7) 0.6036(3) 0.3748(2) 0.0594(13) Uani 1 1 d U . .
H23 H 0.4057 0.6058 0.3979 0.071 Uiso 1 1 calc R . .
C24 C 0.2391(7) 0.6819(3) 0.2595(2) 0.0579(15) Uani 1 1 d U . .
C25 C 0.3262(9) 0.6471(4) 0.2262(2) 0.088(2) Uani 1 1 d U . .
H25A H 0.4137 0.6316 0.2417 0.131 Uiso 1 1 calc R . .
H25B H 0.3479 0.6764 0.2026 0.131 Uiso 1 1 calc R . .
H25C H 0.2723 0.6111 0.2133 0.131 Uiso 1 1 calc R . .
C26 C 0.0925(8) 0.6986(4) 0.2365(3) 0.096(2) Uani 1 1 d U . .
H26A H 0.1035 0.7287 0.2123 0.143 Uiso 1 1 calc R . .
H26B H 0.0347 0.7179 0.2582 0.143 Uiso 1 1 calc R . .
H26C H 0.0470 0.6599 0.2246 0.143 Uiso 1 1 calc R . .
C27 C 0.3082(10) 0.7466(4) 0.2711(3) 0.101(2) Uani 1 1 d U . .
H27A H 0.2789 0.7614 0.2996 0.152 Uiso 1 1 calc R . .
H27B H 0.2791 0.7776 0.2479 0.152 Uiso 1 1 calc R . .
H27C H 0.4105 0.7420 0.2731 0.152 Uiso 1 1 calc R . .
C28 C 0.0904(7) 0.3067(3) 0.4774(2) 0.0523(13) Uani 1 1 d U . .
C29 C 0.0027(7) 0.2974(3) 0.4376(2) 0.0629(14) Uani 1 1 d U . .
H29 H -0.0255 0.3329 0.4198 0.075 Uiso 1 1 calc R . .
C30 C -0.0425(8) 0.2368(3) 0.4246(2) 0.0692(15) Uani 1 1 d U . .
H30 H -0.0989 0.2321 0.3975 0.083 Uiso 1 1 calc R . .
C31 C -0.0077(8) 0.1825(3) 0.4500(2) 0.0650(15) Uani 1 1 d U . .
C32 C 0.0734(8) 0.1914(3) 0.4904(2) 0.0697(15) Uani 1 1 d U . .
H32 H 0.0959 0.1559 0.5090 0.084 Uiso 1 1 calc R . .
C33 C 0.1212(7) 0.2516(3) 0.5039(2) 0.0610(14) Uani 1 1 d U . .
H33 H 0.1758 0.2559 0.5314 0.073 Uiso 1 1 calc R . .
C34 C -0.0601(10) 0.1145(4) 0.4352(3) 0.0850(18) Uani 1 1 d U . .
C35 C 0.0735(13) 0.0732(5) 0.4299(4) 0.142(3) Uani 1 1 d U . .
H35A H 0.0480 0.0282 0.4300 0.214 Uiso 1 1 calc R . .
H35B H 0.1437 0.0819 0.4546 0.214 Uiso 1 1 calc R . .
H35C H 0.1123 0.0837 0.4018 0.214 Uiso 1 1 calc R . .
C36 C -0.1636(13) 0.1125(5) 0.3971(4) 0.133(3) Uani 1 1 d U . .
H36A H -0.2010 0.0693 0.3935 0.200 Uiso 1 1 calc R . .
H36B H -0.1192 0.1248 0.3703 0.200 Uiso 1 1 calc R . .
H36C H -0.2402 0.1420 0.4019 0.200 Uiso 1 1 calc R . .
C37 C -0.1252(14) 0.0817(5) 0.4749(4) 0.135(3) Uani 1 1 d U . .
H37A H -0.1950 0.1099 0.4865 0.202 Uiso 1 1 calc R . .
H37B H -0.0511 0.0726 0.4984 0.202 Uiso 1 1 calc R . .
H37C H -0.1705 0.0419 0.4649 0.202 Uiso 1 1 calc R . .
C38 C 0.1648(6) 0.2856(3) 0.66322(19) 0.0461(12) Uani 1 1 d U . .
C39 C 0.0552(6) 0.2547(3) 0.6375(2) 0.0544(13) Uani 1 1 d U . .
H39 H 0.0072 0.2762 0.6132 0.065 Uiso 1 1 calc R . .
C40 C 0.0164(7) 0.1915(3) 0.6477(2) 0.0593(14) Uani 1 1 d U . .
H40 H -0.0576 0.1719 0.6298 0.071 Uiso 1 1 calc R . .
C41 C 0.0829(6) 0.1572(3) 0.6830(2) 0.0512(13) Uani 1 1 d U . .
C42 C 0.1933(6) 0.1885(3) 0.7082(2) 0.0537(13) Uani 1 1 d U . .
H42 H 0.2422 0.1667 0.7322 0.064 Uiso 1 1 calc R . .
C43 C 0.2322(6) 0.2502(3) 0.6987(2) 0.0505(13) Uani 1 1 d U . .
H43 H 0.3067 0.2693 0.7166 0.061 Uiso 1 1 calc R . .
C44 C 0.0374(7) 0.0883(3) 0.6953(2) 0.0611(15) Uani 1 1 d U . .
C45 C 0.1671(8) 0.0439(4) 0.6982(3) 0.088(2) Uani 1 1 d U . .
H45A H 0.1421 0.0030 0.7109 0.132 Uiso 1 1 calc R . .
H45B H 0.2433 0.0634 0.7171 0.132 Uiso 1 1 calc R . .
H45C H 0.1978 0.0372 0.6684 0.132 Uiso 1 1 calc R . .
C46 C -0.0774(8) 0.0611(3) 0.6625(3) 0.079(2) Uani 1 1 d U . .
H46A H -0.1606 0.0883 0.6619 0.118 Uiso 1 1 calc R . .
H46B H -0.1017 0.0182 0.6719 0.118 Uiso 1 1 calc R . .
H46C H -0.0433 0.0594 0.6329 0.118 Uiso 1 1 calc R . .
C47 C -0.0214(9) 0.0908(4) 0.7431(3) 0.083(2) Uani 1 1 d U . .
H47A H -0.1042 0.1184 0.7420 0.124 Uiso 1 1 calc R . .
H47B H 0.0511 0.1077 0.7647 0.124 Uiso 1 1 calc R . .
H47C H -0.0474 0.0480 0.7520 0.124 Uiso 1 1 calc R . .
C48 C 0.4122(6) 0.5150(3) 0.78107(19) 0.0493(12) Uani 1 1 d U . .
C49 C 0.4314(6) 0.5816(3) 0.7845(2) 0.0539(13) Uani 1 1 d U . .
H49 H 0.4186 0.6071 0.7586 0.065 Uiso 1 1 calc R . .
C50 C 0.4690(7) 0.6105(3) 0.8255(2) 0.0616(14) Uani 1 1 d U . .
H50 H 0.4822 0.6551 0.8264 0.074 Uiso 1 1 calc R . .
C51 C 0.4881(7) 0.5758(3) 0.8655(2) 0.0639(15) Uani 1 1 d U . .
C52 C 0.4750(7) 0.5095(3) 0.8621(2) 0.0658(15) Uani 1 1 d U . .
H52 H 0.4908 0.4843 0.8881 0.079 Uiso 1 1 calc R . .
C53 C 0.4387(7) 0.4792(3) 0.8208(2) 0.0585(14) Uani 1 1 d U . .
H53 H 0.4319 0.4343 0.8197 0.070 Uiso 1 1 calc R . .
C54 C 0.5197(12) 0.6089(5) 0.9106(3) 0.1186(16) Uani 1 1 d U . .
C55 C 0.5375(12) 0.6803(5) 0.9080(3) 0.1229(17) Uani 1 1 d U . .
H55A H 0.5327 0.6989 0.9375 0.184 Uiso 1 1 calc R . .
H55B H 0.4625 0.6981 0.8877 0.184 Uiso 1 1 calc R . .
H55C H 0.6287 0.6901 0.8970 0.184 Uiso 1 1 calc R . .
C56 C 0.6554(11) 0.5860(5) 0.9339(3) 0.1244(17) Uani 1 1 d U . .
H56A H 0.6559 0.5395 0.9347 0.187 Uiso 1 1 calc R . .
H56B H 0.6649 0.6026 0.9642 0.187 Uiso 1 1 calc R . .
H56C H 0.7341 0.6011 0.9178 0.187 Uiso 1 1 calc R . .
C57 C 0.3973(11) 0.5986(5) 0.9387(3) 0.1229(17) Uani 1 1 d U . .
H57A H 0.3468 0.5600 0.9289 0.184 Uiso 1 1 calc R . .
H57B H 0.3337 0.6351 0.9354 0.184 Uiso 1 1 calc R . .
H57C H 0.4324 0.5942 0.9699 0.184 Uiso 1 1 calc R . .
C58 C 0.3634(6) 0.4821(3) 0.73841(19) 0.0484(12) Uani 1 1 d U . .
C59 C 0.3625(6) 0.5025(3) 0.69391(19) 0.0479(11) Uani 1 1 d U . .
C60 C 0.4242(6) 0.5643(3) 0.68011(19) 0.0496(12) Uani 1 1 d U . .
C61 C 0.3400(7) 0.6174(3) 0.6668(2) 0.0581(13) Uani 1 1 d U . .
H61 H 0.2409 0.6132 0.6634 0.070 Uiso 1 1 calc R . .
C62 C 0.4015(8) 0.6759(3) 0.6588(2) 0.0664(15) Uani 1 1 d U . .
H62 H 0.3436 0.7107 0.6494 0.080 Uiso 1 1 calc R . .
C63 C 0.5485(8) 0.6840(4) 0.6643(2) 0.0678(16) Uani 1 1 d U . .
C64 C 0.6332(7) 0.6320(3) 0.6751(2) 0.0629(15) Uani 1 1 d U . .
H64 H 0.7324 0.6361 0.6770 0.076 Uiso 1 1 calc R . .
C65 C 0.5704(7) 0.5722(3) 0.6833(2) 0.0575(13) Uani 1 1 d U . .
H65 H 0.6289 0.5369 0.6911 0.069 Uiso 1 1 calc R . .
C66 C 0.7477(11) 0.7558(5) 0.6617(3) 0.118(3) Uani 1 1 d U . .
H66A H 0.7844 0.7493 0.6926 0.177 Uiso 1 1 calc R . .
H66B H 0.7693 0.7991 0.6525 0.177 Uiso 1 1 calc R . .
H66C H 0.7912 0.7253 0.6426 0.177 Uiso 1 1 calc R . .
F1 F 0.4358(4) 0.50524(17) 0.57790(11) 0.0637(10) Uani 1 1 d . . .
F2 F 0.2173(4) 0.55078(17) 0.58291(12) 0.0652(10) Uani 1 1 d . . .
N1 N 0.2321(5) 0.4576(2) 0.53493(15) 0.0451(12) Uani 1 1 d . . .
N2 N 0.1754(5) 0.3588(2) 0.57260(16) 0.0478(12) Uani 1 1 d . . .
N3 N 0.2676(5) 0.4470(2) 0.61879(15) 0.0451(12) Uani 1 1 d . . .
O1 O 0.4195(6) 0.7816(2) 0.52382(18) 0.0895(16) Uani 1 1 d . . .
O2 O 0.5971(7) 0.7466(3) 0.65793(19) 0.1029(19) Uani 1 1 d . . .
S1 S 0.29104(17) 0.40438(8) 0.74435(5) 0.0527(5) Uani 1 1 d . . .
S2 S 0.14219(19) 0.44235(8) 0.40721(5) 0.0586(5) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F1 1.367(8) . ?
B1 F2 1.371(8) . ?
B1 N1 1.564(8) . ?
B1 N3 1.569(8) . ?
C1 N1 1.365(7) . ?
C1 C4 1.426(8) . ?
C1 C2 1.430(8) . ?
C2 C3 1.385(8) . ?
C2 C11 1.479(8) . ?
C3 C18 1.471(8) . ?
C3 S2 1.741(6) . ?
C4 C5 1.381(8) . ?
C4 S2 1.710(6) . ?
C5 C6 1.442(8) . ?
C5 C28 1.442(8) . ?
C6 N2 1.324(7) . ?
C6 N1 1.387(7) . ?
C7 N2 1.327(7) . ?
C7 N3 1.383(7) . ?
C7 C8 1.429(8) . ?
C8 C9 1.384(8) . ?
C8 C38 1.457(8) . ?
C9 C10 1.422(8) . ?
C9 S1 1.713(6) . ?
C10 N3 1.368(7) . ?
C10 C59 1.415(8) . ?
C11 C16 1.381(8) . ?
C11 C12 1.399(8) . ?
C12 C13 1.364(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(9) . ?
C14 O1 1.375(8) . ?
C15 C16 1.386(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O1 1.387(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.385(8) . ?
C18 C19 1.387(8) . ?
C19 C20 1.386(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.412(8) . ?
C21 C24 1.524(8) . ?
C22 C23 1.372(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.511(9) . ?
C24 C27 1.512(10) . ?
C24 C26 1.520(9) . ?
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 C29 1.393(8) . ?
C28 C33 1.399(8) . ?
C29 C30 1.367(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(9) . ?
C31 C34 1.539(10) . ?
C32 C33 1.368(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C36 1.427(11) . ?
C34 C37 1.528(13) . ?
C34 C35 1.532(13) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.383(8) . ?
C38 C43 1.388(8) . ?
C39 C40 1.393(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.370(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(8) . ?
C41 C44 1.538(9) . ?
C42 C43 1.361(8) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C46 1.497(10) . ?
C44 C45 1.518(9) . ?
C44 C47 1.562(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.389(8) . ?
C48 C53 1.395(8) . ?
C48 C58 1.474(8) . ?
C49 C50 1.372(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.385(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.376(9) . ?
C51 C54 1.509(11) . ?
C52 C53 1.391(8) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C56 1.472(13) . ?
C54 C57 1.485(14) . ?
C54 C55 1.487(14) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.383(8) . ?
C58 S1 1.756(6) . ?
C59 C60 1.473(8) . ?
C60 C65 1.375(8) . ?
C60 C61 1.388(8) . ?
C61 C62 1.365(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.384(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.357(10) . ?
C63 O2 1.389(8) . ?
C64 C65 1.396(9) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 O2 1.419(10) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

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
F1 B1 F2 111.8(5) . . ?
F1 B1 N1 110.7(5) . . ?
F2 B1 N1 109.6(5) . . ?
F1 B1 N3 108.7(5) . . ?
F2 B1 N3 110.7(5) . . ?
N1 B1 N3 105.2(5) . . ?
N1 C1 C4 109.1(5) . . ?
N1 C1 C2 137.9(5) . . ?
C4 C1 C2 113.0(5) . . ?
C3 C2 C1 109.5(5) . . ?
C3 C2 C11 123.4(5) . . ?
C1 C2 C11 127.0(5) . . ?
C2 C3 C18 129.5(6) . . ?
C2 C3 S2 115.0(4) . . ?
C18 C3 S2 115.5(4) . . ?
C5 C4 C1 109.9(5) . . ?
C5 C4 S2 137.9(5) . . ?
C1 C4 S2 112.2(5) . . ?
C4 C5 C6 103.1(5) . . ?
C4 C5 C28 128.3(6) . . ?
C6 C5 C28 128.5(5) . . ?
N2 C6 N1 124.9(5) . . ?
N2 C6 C5 123.0(5) . . ?
N1 C6 C5 112.0(5) . . ?
N2 C7 N3 124.1(5) . . ?
N2 C7 C8 124.5(5) . . ?
N3 C7 C8 111.4(5) . . ?
C9 C8 C7 103.9(5) . . ?
C9 C8 C38 127.4(5) . . ?
C7 C8 C38 128.6(5) . . ?
C8 C9 C10 109.5(5) . . ?
C8 C9 S1 139.2(5) . . ?
C10 C9 S1 111.3(4) . . ?
N3 C10 C59 137.5(5) . . ?
N3 C10 C9 108.6(5) . . ?
C59 C10 C9 113.8(5) . . ?
C16 C11 C12 117.5(6) . . ?
C16 C11 C2 122.7(6) . . ?
C12 C11 C2 119.6(5) . . ?
C13 C12 C11 121.0(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.8(6) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 O1 125.7(6) . . ?
C13 C14 O1 114.9(6) . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 121.0(6) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 117.7(6) . . ?
C23 C18 C3 122.9(6) . . ?
C19 C18 C3 119.3(6) . . ?
C20 C19 C18 120.7(6) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 122.1(6) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 117.1(6) . . ?
C20 C21 C24 122.2(6) . . ?
C22 C21 C24 120.6(6) . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 121.5(6) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
C25 C24 C27 108.9(6) . . ?
C25 C24 C26 109.4(6) . . ?
C27 C24 C26 104.8(6) . . ?
C25 C24 C21 108.9(6) . . ?
C27 C24 C21 111.8(6) . . ?
C26 C24 C21 112.8(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 116.3(6) . . ?
C29 C28 C5 121.0(6) . . ?
C33 C28 C5 122.7(6) . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 122.5(6) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C32 117.2(6) . . ?
C30 C31 C34 122.1(6) . . ?
C32 C31 C34 120.6(6) . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C28 121.8(6) . . ?
C32 C33 H33 119.1 . . ?
C28 C33 H33 119.1 . . ?
C36 C34 C37 107.9(9) . . ?
C36 C34 C35 114.3(8) . . ?
C37 C34 C35 102.3(8) . . ?
C36 C34 C31 115.6(7) . . ?
C37 C34 C31 108.8(7) . . ?
C35 C34 C31 107.0(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 116.5(5) . . ?
C39 C38 C8 123.3(5) . . ?
C43 C38 C8 120.2(5) . . ?
C38 C39 C40 120.5(6) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 122.6(6) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C40 C41 C42 116.4(6) . . ?
C40 C41 C44 122.8(6) . . ?
C42 C41 C44 120.8(6) . . ?
C43 C42 C41 121.7(6) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C38 122.4(6) . . ?
C42 C43 H43 118.8 . . ?
C38 C43 H43 118.8 . . ?
C46 C44 C45 109.9(6) . . ?
C46 C44 C41 113.0(6) . . ?
C45 C44 C41 109.6(5) . . ?
C46 C44 C47 108.2(6) . . ?
C45 C44 C47 108.0(6) . . ?
C41 C44 C47 108.0(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 116.7(5) . . ?
C49 C48 C58 123.2(5) . . ?
C53 C48 C58 120.1(6) . . ?
C50 C49 C48 121.1(6) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 122.6(6) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
C52 C51 C50 116.5(6) . . ?
C52 C51 C54 121.6(7) . . ?
C50 C51 C54 121.8(7) . . ?
C51 C52 C53 121.7(7) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C52 C53 C48 121.2(6) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
C56 C54 C57 111.7(10) . . ?
C56 C54 C55 104.3(9) . . ?
C57 C54 C55 105.4(9) . . ?
C56 C54 C51 111.6(8) . . ?
C57 C54 C51 109.1(8) . . ?
C55 C54 C51 114.6(9) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C48 130.9(6) . . ?
C59 C58 S1 113.6(4) . . ?
C48 C58 S1 115.5(4) . . ?
C58 C59 C10 110.3(5) . . ?
C58 C59 C60 123.8(5) . . ?
C10 C59 C60 125.8(5) . . ?
C65 C60 C61 117.7(6) . . ?
C65 C60 C59 119.7(6) . . ?
C61 C60 C59 122.5(5) . . ?
C62 C61 C60 120.6(6) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 121.0(7) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C64 C63 C62 119.3(6) . . ?
C64 C63 O2 125.2(7) . . ?
C62 C63 O2 115.5(7) . . ?
C63 C64 C65 119.5(7) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C60 C65 C64 121.7(6) . . ?
C60 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
O2 C66 H66A 109.5 . . ?
O2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C1 N1 C6 105.8(5) . . ?
C1 N1 B1 131.4(5) . . ?
C6 N1 B1 122.7(5) . . ?
C6 N2 C7 119.3(5) . . ?
C10 N3 C7 106.5(5) . . ?
C10 N3 B1 129.9(5) . . ?
C7 N3 B1 123.5(5) . . ?
C14 O1 C17 117.4(6) . . ?
C63 O2 C66 116.6(7) . . ?
C9 S1 C58 90.8(3) . . ?
C4 S2 C3 90.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.074
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_141216a
_database_code_depnum_ccdc_archive 'CCDC 1456653'
_audit_update_record             
;
2016-03-05 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H43 B F2 N2 O6 S2'
_chemical_formula_weight         940.84

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5342(13)
_cell_length_b                   36.614(4)
_cell_length_c                   11.8932(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.4850(10)
_cell_angle_gamma                90.00
_cell_volume                     4967.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      23.89

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42596
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.61
_reflns_number_total             11527
_reflns_number_gt                6553
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1040P)²+1.0489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11527
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2195
_refine_ls_wR_factor_gt          0.1978
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.9743(3) 0.09400(9) 0.7199(3) 0.0484(8) Uani 1 1 d . . .
C1 C 1.1445(2) 0.10970(7) 0.6521(3) 0.0468(6) Uani 1 1 d . . .
C2 C 1.2286(3) 0.09029(8) 0.6262(3) 0.0494(7) Uani 1 1 d . . .
C3 C 1.2152(2) 0.05315(8) 0.6400(3) 0.0467(6) Uani 1 1 d . . .
C4 C 1.1208(3) 0.05105(8) 0.6773(3) 0.0487(7) Uani 1 1 d . . .
C5 C 1.0746(3) 0.02089(8) 0.7119(3) 0.0495(7) Uani 1 1 d . . .
H5 H 1.1060 -0.0020 0.7095 0.059 Uiso 1 1 calc R . .
C6 C 0.9849(3) 0.02287(7) 0.7497(3) 0.0492(7) Uani 1 1 d . . .
C7 C 0.9339(3) -0.00506(8) 0.7955(3) 0.0485(7) Uani 1 1 d . . .
C8 C 0.8614(3) 0.01351(8) 0.8372(3) 0.0502(7) Uani 1 1 d . . .
C9 C 0.8617(2) 0.05125(8) 0.8115(3) 0.0475(7) Uani 1 1 d . . .
C10 C 0.7847(2) 0.07236(8) 0.8462(3) 0.0485(7) Uani 1 1 d . . .
C11 C 0.7291(3) 0.04960(8) 0.9000(3) 0.0521(7) Uani 1 1 d . . .
C12 C 1.1450(3) 0.14813(8) 0.6310(3) 0.0495(7) Uani 1 1 d . . .
C13 C 1.0638(3) 0.17507(8) 0.6477(3) 0.0541(7) Uani 1 1 d . . .
C14 C 0.9603(4) 0.18418(12) 0.5534(4) 0.0932(13) Uani 1 1 d . . .
H14 H 0.9394 0.1728 0.4773 0.112 Uiso 1 1 calc R . .
C15 C 0.8846(4) 0.20986(14) 0.5661(5) 0.1118(17) Uani 1 1 d . . .
H15 H 0.8123 0.2144 0.5013 0.134 Uiso 1 1 calc R . .
C16 C 0.9178(4) 0.22814(11) 0.6745(5) 0.0926(13) Uani 1 1 d . . .
C17 C 1.0157(4) 0.21770(10) 0.7720(5) 0.0843(12) Uani 1 1 d . . .
H17 H 1.0348 0.2282 0.8491 0.101 Uiso 1 1 calc R . .
C18 C 1.0878(3) 0.19134(9) 0.7574(4) 0.0695(9) Uani 1 1 d . . .
H18 H 1.1552 0.1846 0.8256 0.083 Uiso 1 1 calc R . .
C19 C 0.8729(7) 0.27630(17) 0.7794(8) 0.169(3) Uani 1 1 d . . .
H19A H 0.8615 0.2623 0.8416 0.254 Uiso 1 1 calc R . .
H19B H 0.8247 0.2978 0.7609 0.254 Uiso 1 1 calc R . .
H19C H 0.9538 0.2833 0.8090 0.254 Uiso 1 1 calc R . .
C20 C 1.2294(3) 0.15675(8) 0.5897(3) 0.0532(7) Uani 1 1 d . . .
C21 C 1.2601(3) 0.19271(8) 0.5527(3) 0.0577(8) Uani 1 1 d . . .
C22 C 1.2458(3) 0.22586(10) 0.6014(4) 0.0752(10) Uani 1 1 d . . .
H22 H 1.2093 0.2263 0.6553 0.090 Uiso 1 1 calc R . .
C23 C 1.2842(4) 0.25790(10) 0.5716(5) 0.0861(12) Uani 1 1 d . . .
H23 H 1.2732 0.2796 0.6058 0.103 Uiso 1 1 calc R . .
C24 C 1.3379(3) 0.25864(10) 0.4936(4) 0.0759(10) Uani 1 1 d . . .
C25 C 1.3495(4) 0.22708(12) 0.4401(4) 0.0862(12) Uani 1 1 d . . .
H25 H 1.3830 0.2274 0.3834 0.103 Uiso 1 1 calc R . .
C26 C 1.3115(4) 0.19417(10) 0.4696(4) 0.0782(11) Uani 1 1 d . . .
H26 H 1.3208 0.1727 0.4327 0.094 Uiso 1 1 calc R . .
C27 C 1.4583(5) 0.29479(14) 0.4226(5) 0.1180(18) Uani 1 1 d . . .
H27A H 1.5172 0.2763 0.4572 0.177 Uiso 1 1 calc R . .
H27B H 1.4946 0.3184 0.4396 0.177 Uiso 1 1 calc R . .
H27C H 1.4188 0.2914 0.3348 0.177 Uiso 1 1 calc R . .
C28 C 1.2818(3) 0.02332(7) 0.6188(3) 0.0475(7) Uani 1 1 d . . .
C29 C 1.2292(3) -0.00929(8) 0.5593(3) 0.0542(7) Uani 1 1 d . . .
H29 H 1.1487 -0.0124 0.5319 0.065 Uiso 1 1 calc R . .
C30 C 1.2955(3) -0.03681(8) 0.5412(3) 0.0606(8) Uani 1 1 d . . .
H30 H 1.2593 -0.0581 0.5007 0.073 Uiso 1 1 calc R . .
C31 C 1.4157(3) -0.03295(8) 0.5827(3) 0.0559(8) Uani 1 1 d . . .
C32 C 1.4684(3) -0.00069(8) 0.6372(3) 0.0581(8) Uani 1 1 d . . .
H32 H 1.5487 0.0025 0.6629 0.070 Uiso 1 1 calc R . .
C33 C 1.4012(3) 0.02689(8) 0.6535(3) 0.0527(7) Uani 1 1 d . . .
H33 H 1.4374 0.0487 0.6890 0.063 Uiso 1 1 calc R . .
C34 C 1.6005(4) -0.06221(12) 0.6284(4) 0.0856(12) Uani 1 1 d . . .
H34A H 1.6318 -0.0426 0.5978 0.128 Uiso 1 1 calc R . .
H34B H 1.6312 -0.0850 0.6151 0.128 Uiso 1 1 calc R . .
H34C H 1.6224 -0.0589 0.7152 0.128 Uiso 1 1 calc R . .
C35 C 0.9486(2) -0.04451(7) 0.7940(3) 0.0474(6) Uani 1 1 d . . .
C36 C 0.9627(3) -0.06239(8) 0.6977(3) 0.0593(8) Uani 1 1 d . . .
H36 H 0.9694 -0.0487 0.6351 0.071 Uiso 1 1 calc R . .
C37 C 0.9670(3) -0.10018(9) 0.6932(3) 0.0654(9) Uani 1 1 d . . .
H37 H 0.9776 -0.1117 0.6289 0.079 Uiso 1 1 calc R . .
C38 C 0.9553(3) -0.12076(8) 0.7854(3) 0.0605(8) Uani 1 1 d . . .
C39 C 0.9427(3) -0.10357(9) 0.8814(3) 0.0615(8) Uani 1 1 d . . .
H39 H 0.9373 -0.1173 0.9446 0.074 Uiso 1 1 calc R . .
C40 C 0.9380(3) -0.06612(8) 0.8850(3) 0.0544(7) Uani 1 1 d . . .
H40 H 0.9275 -0.0549 0.9499 0.065 Uiso 1 1 calc R . .
C41 C 0.9280(4) -0.18051(11) 0.8543(6) 0.1091(17) Uani 1 1 d . . .
H41A H 0.9828 -0.1765 0.9382 0.164 Uiso 1 1 calc R . .
H41B H 0.9301 -0.2057 0.8334 0.164 Uiso 1 1 calc R . .
H41C H 0.8505 -0.1743 0.8455 0.164 Uiso 1 1 calc R . .
C42 C 0.6418(3) 0.05892(8) 0.9467(3) 0.0534(7) Uani 1 1 d . . .
C43 C 0.6354(3) 0.03875(10) 1.0435(3) 0.0718(10) Uani 1 1 d . . .
H43 H 0.6893 0.0202 1.0802 0.086 Uiso 1 1 calc R . .
C44 C 0.5493(4) 0.04606(11) 1.0858(4) 0.0808(11) Uani 1 1 d . . .
H44 H 0.5459 0.0324 1.1501 0.097 Uiso 1 1 calc R . .
C45 C 0.4696(3) 0.07347(11) 1.0323(4) 0.0680(9) Uani 1 1 d . . .
C46 C 0.4730(3) 0.09329(10) 0.9366(3) 0.0628(8) Uani 1 1 d . . .
H46 H 0.4178 0.1115 0.8992 0.075 Uiso 1 1 calc R . .
C47 C 0.5593(3) 0.08604(9) 0.8960(3) 0.0564(7) Uani 1 1 d . . .
H47 H 0.5619 0.1000 0.8318 0.068 Uiso 1 1 calc R . .
C48 C 0.3025(5) 0.1068(2) 1.0257(7) 0.155(3) Uani 1 1 d . . .
H48A H 0.3399 0.1290 1.0178 0.232 Uiso 1 1 calc R . .
H48B H 0.2608 0.1112 1.0763 0.232 Uiso 1 1 calc R . .
H48C H 0.2485 0.0988 0.9453 0.232 Uiso 1 1 calc R . .
C49 C 0.7617(3) 0.11197(8) 0.8335(3) 0.0517(7) Uani 1 1 d . . .
C50 C 0.7863(3) 0.13345(9) 0.9378(4) 0.0676(9) Uani 1 1 d . . .
H50 H 0.8258 0.1231 1.0155 0.081 Uiso 1 1 calc R . .
C51 C 0.7538(4) 0.16965(11) 0.9291(4) 0.0814(11) Uani 1 1 d . . .
H51 H 0.7706 0.1831 1.0007 0.098 Uiso 1 1 calc R . .
C52 C 0.6996(4) 0.18534(11) 0.8213(5) 0.0830(12) Uani 1 1 d . . .
C53 C 0.6734(4) 0.16561(12) 0.7141(5) 0.0899(13) Uani 1 1 d . . .
H53 H 0.6359 0.1769 0.6375 0.108 Uiso 1 1 calc R . .
C54 C 0.7038(3) 0.12838(10) 0.7213(4) 0.0743(10) Uani 1 1 d . . .
H54 H 0.6844 0.1149 0.6492 0.089 Uiso 1 1 calc R . .
C55 C 0.5996(5) 0.23769(16) 0.7157(7) 0.154(3) Uani 1 1 d . . .
H55A H 0.6379 0.2398 0.6609 0.231 Uiso 1 1 calc R . .
H55B H 0.5767 0.2615 0.7314 0.231 Uiso 1 1 calc R . .
H55C H 0.5313 0.2225 0.6784 0.231 Uiso 1 1 calc R . .
F1 F 1.01019(17) 0.11801(5) 0.81790(18) 0.0665(5) Uani 1 1 d . . .
F2 F 0.88145(16) 0.10823(5) 0.61882(18) 0.0693(5) Uani 1 1 d . . .
N1 N 1.0785(2) 0.08590(6) 0.6845(2) 0.0482(6) Uani 1 1 d . . .
N2 N 0.9377(2) 0.05729(6) 0.7585(2) 0.0472(6) Uani 1 1 d . . .
O1 O 0.8427(4) 0.25566(11) 0.6745(5) 0.1539(17) Uani 1 1 d . . .
O2 O 1.3770(3) 0.29226(8) 0.4753(4) 0.1080(11) Uani 1 1 d . . .
O3 O 1.4745(2) -0.06244(6) 0.5641(2) 0.0749(7) Uani 1 1 d . . .
O4 O 0.9590(3) -0.15779(6) 0.7723(3) 0.0873(8) Uani 1 1 d . . .
O5 O 0.3898(3) 0.07911(9) 1.0819(3) 0.1009(10) Uani 1 1 d . . .
O6 O 0.6744(3) 0.22242(9) 0.8240(4) 0.1163(11) Uani 1 1 d . . .
S1 S 1.31077(7) 0.11908(2) 0.57914(8) 0.0575(2) Uani 1 1 d . . .
S2 S 0.76966(7) 0.00369(2) 0.90788(8) 0.0579(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F1 1.378(4) . ?
B1 F2 1.383(4) . ?
B1 N2 1.550(4) . ?
B1 N1 1.557(4) . ?
C1 N1 1.364(4) . ?
C1 C2 1.407(4) . ?
C1 C12 1.430(4) . ?
C2 C3 1.388(4) . ?
C2 S1 1.721(3) . ?
C3 C4 1.427(4) . ?
C3 C28 1.459(4) . ?
C4 C5 1.387(4) . ?
C4 N1 1.399(3) . ?
C5 C6 1.375(4) . ?
C5 H5 0.9300 . ?
C6 N2 1.414(3) . ?
C6 C7 1.427(4) . ?
C7 C8 1.382(4) . ?
C7 C35 1.457(4) . ?
C8 C9 1.416(4) . ?
C8 S2 1.720(3) . ?
C9 N2 1.361(4) . ?
C9 C10 1.425(4) . ?
C10 C11 1.399(4) . ?
C10 C49 1.474(4) . ?
C11 C42 1.458(4) . ?
C11 S2 1.748(3) . ?
C12 C20 1.375(4) . ?
C12 C13 1.489(4) . ?
C13 C18 1.351(5) . ?
C13 C14 1.358(5) . ?
C14 C15 1.388(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.356(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.348(6) . ?
C16 O1 1.378(5) . ?
C17 C18 1.381(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O1 1.371(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.489(4) . ?
C20 S1 1.751(3) . ?
C21 C26 1.386(5) . ?
C21 C22 1.388(5) . ?
C22 C23 1.369(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.354(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(6) . ?
C24 O2 1.375(4) . ?
C25 C26 1.393(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O2 1.404(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C33 1.383(4) . ?
C28 C29 1.405(4) . ?
C29 C30 1.379(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(5) . ?
C30 H30 0.9300 . ?
C31 O3 1.376(3) . ?
C31 C32 1.377(4) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 O3 1.442(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C40 1.391(4) . ?
C35 C36 1.392(4) . ?
C36 C37 1.387(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(5) . ?
C37 H37 0.9300 . ?
C38 O4 1.368(4) . ?
C38 C39 1.368(5) . ?
C39 C40 1.374(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 O4 1.453(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C47 1.379(4) . ?
C42 C43 1.398(5) . ?
C43 C44 1.391(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.372(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.365(5) . ?
C45 O5 1.372(4) . ?
C46 C47 1.382(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 O5 1.439(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C54 1.366(5) . ?
C49 C50 1.391(5) . ?
C50 C51 1.378(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.309(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.381(6) . ?
C52 O6 1.397(5) . ?
C53 C54 1.409(5) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 O6 1.360(7) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

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
F1 B1 F2 110.9(2) . . ?
F1 B1 N2 109.7(2) . . ?
F2 B1 N2 109.8(3) . . ?
F1 B1 N1 109.5(3) . . ?
F2 B1 N1 109.5(2) . . ?
N2 B1 N1 107.4(2) . . ?
N1 C1 C2 109.7(2) . . ?
N1 C1 C12 136.5(3) . . ?
C2 C1 C12 113.7(3) . . ?
C3 C2 C1 109.3(3) . . ?
C3 C2 S1 139.2(2) . . ?
C1 C2 S1 111.4(2) . . ?
C2 C3 C4 104.2(2) . . ?
C2 C3 C28 127.4(3) . . ?
C4 C3 C28 128.4(3) . . ?
C5 C4 N1 119.5(3) . . ?
C5 C4 C3 129.6(3) . . ?
N1 C4 C3 110.8(2) . . ?
C6 C5 C4 123.7(3) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 N2 119.6(2) . . ?
C5 C6 C7 130.0(3) . . ?
N2 C6 C7 110.1(2) . . ?
C8 C7 C6 104.4(2) . . ?
C8 C7 C35 126.7(3) . . ?
C6 C7 C35 128.8(3) . . ?
C7 C8 C9 110.0(3) . . ?
C7 C8 S2 138.2(2) . . ?
C9 C8 S2 111.8(2) . . ?
N2 C9 C8 108.9(2) . . ?
N2 C9 C10 137.3(3) . . ?
C8 C9 C10 113.8(3) . . ?
C11 C10 C9 109.6(3) . . ?
C11 C10 C49 121.3(3) . . ?
C9 C10 C49 129.1(3) . . ?
C10 C11 C42 129.0(3) . . ?
C10 C11 S2 114.1(2) . . ?
C42 C11 S2 116.9(2) . . ?
C20 C12 C1 110.4(3) . . ?
C20 C12 C13 124.4(3) . . ?
C1 C12 C13 125.2(3) . . ?
C18 C13 C14 116.4(3) . . ?
C18 C13 C12 122.0(3) . . ?
C14 C13 C12 121.6(3) . . ?
C13 C14 C15 122.6(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 O1 125.9(5) . . ?
C15 C16 O1 114.8(5) . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 122.3(4) . . ?
C13 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 C21 129.8(3) . . ?
C12 C20 S1 113.7(2) . . ?
C21 C20 S1 116.4(2) . . ?
C26 C21 C22 116.3(3) . . ?
C26 C21 C20 119.9(3) . . ?
C22 C21 C20 123.8(3) . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 O2 115.9(4) . . ?
C25 C24 O2 125.1(4) . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.4(4) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.0(3) . . ?
C33 C28 C3 120.2(3) . . ?
C29 C28 C3 122.7(3) . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
O3 C31 C32 124.4(3) . . ?
O3 C31 C30 116.0(3) . . ?
C32 C31 C30 119.6(3) . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 122.5(3) . . ?
C32 C33 H33 118.8 . . ?
C28 C33 H33 118.8 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 117.3(3) . . ?
C40 C35 C7 120.1(3) . . ?
C36 C35 C7 122.4(3) . . ?
C37 C36 C35 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
O4 C38 C39 124.9(3) . . ?
O4 C38 C37 115.3(3) . . ?
C39 C38 C37 119.7(3) . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 121.6(3) . . ?
C39 C40 H40 119.2 . . ?
C35 C40 H40 119.2 . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 116.8(3) . . ?
C47 C42 C11 123.1(3) . . ?
C43 C42 C11 119.9(3) . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 O5 124.0(3) . . ?
C46 C45 C44 120.5(3) . . ?
O5 C45 C44 115.6(3) . . ?
C45 C46 C47 119.3(3) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C42 C47 C46 122.6(3) . . ?
C42 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
O5 C48 H48A 109.5 . . ?
O5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 117.0(3) . . ?
C54 C49 C10 122.3(3) . . ?
C50 C49 C10 120.2(3) . . ?
C51 C50 C49 121.8(4) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C52 C51 C50 120.8(4) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 120.2(4) . . ?
C51 C52 O6 115.7(4) . . ?
C53 C52 O6 124.0(4) . . ?
C52 C53 C54 119.7(4) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 120.4(4) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
O6 C55 H55A 109.5 . . ?
O6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C1 N1 C4 105.9(2) . . ?
C1 N1 B1 129.1(2) . . ?
C4 N1 B1 124.9(2) . . ?
C9 N2 C6 106.5(2) . . ?
C9 N2 B1 128.9(2) . . ?
C6 N2 B1 124.5(2) . . ?
C19 O1 C16 118.2(5) . . ?
C24 O2 C27 120.1(4) . . ?
C31 O3 C34 116.9(3) . . ?
C38 O4 C41 117.3(3) . . ?
C45 O5 C48 117.1(3) . . ?
C55 O6 C52 116.8(5) . . ?
C2 S1 C20 90.81(14) . . ?
C8 S2 C11 90.63(14) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.388 0.650 0.200 172 42 ' '
2 0.612 0.150 0.300 172 42 ' '
3 0.388 0.850 0.700 172 42 ' '
4 0.612 0.350 0.800 172 42 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.051
