# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
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data_d1522_a
_database_code_depnum_ccdc_archive 'CCDC 1434461'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        DPSe-MIDA
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H24 B2 N2 O8 Se), 3(C2 H3 N)'
_chemical_formula_sum            'C58 H57 B4 N7 O16 Se2'
_chemical_formula_weight         1309.26

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4291(14)
_cell_length_b                   12.5200(16)
_cell_length_c                   19.396(2)
_cell_angle_alpha                80.760(4)
_cell_angle_beta                 81.900(3)
_cell_angle_gamma                86.065(4)
_cell_volume                     2946.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9423
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.88

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    1.331
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101293
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13601
_reflns_number_gt                9168
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+3.1526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13601
_refine_ls_number_parameters     791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1A Se 0.49954(3) 0.71793(3) 0.99834(2) 0.02763(9) Uani 1 1 d . . . . .
O1A O 0.17468(16) 0.59935(16) 1.38655(11) 0.0220(5) Uani 1 1 d . . . . .
O2A O -0.00099(19) 0.5891(2) 1.42983(13) 0.0408(6) Uani 1 1 d . . . . .
O3A O 0.34228(15) 0.68857(17) 1.38775(11) 0.0225(5) Uani 1 1 d . . . . .
O4A O 0.38564(18) 0.7898(2) 1.46435(12) 0.0346(6) Uani 1 1 d . . . . .
O5A O 0.68101(15) 0.83488(16) 0.58891(10) 0.0210(5) Uani 1 1 d . . . . .
O6A O 0.64018(17) 0.76414(19) 0.49740(11) 0.0306(5) Uani 1 1 d . . . . .
O7A O 0.81366(16) 0.89968(16) 0.65193(11) 0.0235(5) Uani 1 1 d . . . . .
O8A O 0.97420(18) 0.96872(19) 0.60499(12) 0.0325(5) Uani 1 1 d . . . . .
N1A N 0.18267(18) 0.79424(19) 1.35010(12) 0.0156(5) Uani 1 1 d . . . . .
N2A N 0.83993(19) 0.72374(19) 0.61380(13) 0.0186(5) Uani 1 1 d . . . . .
C1A C 0.3890(2) 0.6304(3) 1.04885(15) 0.0223(7) Uani 1 1 d . . . . .
C2A C 0.3509(3) 0.5710(3) 1.00569(17) 0.0282(7) Uani 1 1 d . . . . .
H2AA H 0.2936 0.5230 1.0219 0.034 Uiso 1 1 calc R U . . .
C3A C 0.4024(3) 0.5852(3) 0.93428(16) 0.0263(7) Uani 1 1 d . . . . .
H3AA H 0.3821 0.5463 0.9003 0.032 Uiso 1 1 calc R U . . .
C4A C 0.4822(2) 0.6575(2) 0.91797(16) 0.0225(7) Uani 1 1 d . . . . .
C5A C 0.3577(2) 0.6356(2) 1.12446(16) 0.0226(7) Uani 1 1 d . . . . .
C6A C 0.2562(2) 0.6017(2) 1.15917(16) 0.0235(7) Uani 1 1 d . . . . .
H6AA H 0.2081 0.5716 1.1343 0.028 Uiso 1 1 calc R U . . .
C7A C 0.2258(2) 0.6117(2) 1.22941(16) 0.0221(7) Uani 1 1 d . . . . .
H7AA H 0.1563 0.5889 1.2517 0.026 Uiso 1 1 calc R U . . .
C8A C 0.2940(2) 0.6544(2) 1.26869(15) 0.0190(6) Uani 1 1 d . . . . .
C9A C 0.3955(2) 0.6859(3) 1.23374(17) 0.0264(7) Uani 1 1 d . . . . .
H9AA H 0.4446 0.7142 1.2588 0.032 Uiso 1 1 calc R U . . .
C10A C 0.4262(2) 0.6769(3) 1.16356(17) 0.0282(7) Uani 1 1 d . . . . .
H10A H 0.4959 0.6993 1.1415 0.034 Uiso 1 1 calc R U . . .
C11A C 0.0751(2) 0.6419(3) 1.40149(16) 0.0242(7) Uani 1 1 d . . . . .
C12A C 0.0685(2) 0.7613(3) 1.37397(17) 0.0245(7) Uani 1 1 d . . . . .
H12A H 0.0251 0.7758 1.3342 0.029 Uiso 1 1 calc R U . . .
H12B H 0.0339 0.8022 1.4116 0.029 Uiso 1 1 calc R U . . .
C13A C 0.3275(2) 0.7723(3) 1.42311(16) 0.0225(7) Uani 1 1 d . . . . .
C14A C 0.2299(2) 0.8429(2) 1.40387(15) 0.0206(6) Uani 1 1 d . . . . .
H14A H 0.1755 0.8462 1.4461 0.025 Uiso 1 1 calc R U . . .
H14B H 0.2519 0.9174 1.3844 0.025 Uiso 1 1 calc R U . . .
C15A C 0.1889(2) 0.8702(2) 1.28173(15) 0.0214(6) Uani 1 1 d . . . . .
H15A H 0.2641 0.8915 1.2669 0.032 Uiso 1 1 calc R U . . .
H15B H 0.1416 0.9349 1.2879 0.032 Uiso 1 1 calc R U . . .
H15C H 0.1650 0.8341 1.2457 0.032 Uiso 1 1 calc R U . . .
C16A C 0.5508(2) 0.6908(2) 0.85138(16) 0.0215(7) Uani 1 1 d . . . . .
C17A C 0.5393(2) 0.6490(3) 0.79035(16) 0.0230(7) Uani 1 1 d . . . . .
H17A H 0.4879 0.5955 0.7923 0.028 Uiso 1 1 calc R U . . .
C18A C 0.6024(2) 0.6849(3) 0.72673(16) 0.0234(7) Uani 1 1 d . . . . .
H18A H 0.5930 0.6553 0.6860 0.028 Uiso 1 1 calc R U . . .
C19A C 0.6795(2) 0.7633(2) 0.72110(15) 0.0197(6) Uani 1 1 d . . . . .
C20A C 0.6917(3) 0.8027(3) 0.78234(17) 0.0287(7) Uani 1 1 d . . . . .
H20A H 0.7437 0.8556 0.7805 0.034 Uiso 1 1 calc R U . . .
C21A C 0.6302(3) 0.7668(3) 0.84618(17) 0.0304(8) Uani 1 1 d . . . . .
H21A H 0.6422 0.7943 0.8872 0.037 Uiso 1 1 calc R U . . .
C22A C 0.6937(2) 0.7626(3) 0.54455(15) 0.0207(7) Uani 1 1 d . . . . .
C23A C 0.7834(2) 0.6784(2) 0.56307(16) 0.0214(6) Uani 1 1 d . . . . .
H23A H 0.7523 0.6083 0.5849 0.026 Uiso 1 1 calc R U . . .
H23B H 0.8343 0.6672 0.5205 0.026 Uiso 1 1 calc R U . . .
C24A C 0.9105(2) 0.8981(3) 0.61253(16) 0.0230(7) Uani 1 1 d . . . . .
C25A C 0.9264(2) 0.7989(3) 0.57713(18) 0.0251(7) Uani 1 1 d . . . . .
H25A H 0.9996 0.7643 0.5816 0.030 Uiso 1 1 calc R U . . .
H25B H 0.9188 0.8182 0.5265 0.030 Uiso 1 1 calc R U . . .
C26A C 0.8848(3) 0.6381(3) 0.66601(19) 0.0322(8) Uani 1 1 d . . . . .
H26A H 0.9196 0.6719 0.6988 0.048 Uiso 1 1 calc R U . . .
H26B H 0.9386 0.5916 0.6413 0.048 Uiso 1 1 calc R U . . .
H26C H 0.8256 0.5943 0.6923 0.048 Uiso 1 1 calc R U . . .
B1A B 0.2540(3) 0.6776(3) 1.34662(17) 0.0179(7) Uani 1 1 d . . . . .
B2A B 0.7475(3) 0.8086(3) 0.64829(18) 0.0186(7) Uani 1 1 d . . . . .
B1B B 0.7131(3) 0.4618(3) 1.32965(17) 0.0178(7) Uani 1 1 d . . . . .
Se1B Se 1.03409(2) 0.65912(3) 1.00724(2) 0.02648(9) Uani 1 1 d . . . . .
O1B O 0.59877(15) 0.42857(16) 1.34182(10) 0.0194(4) Uani 1 1 d . . . . .
O2B O 0.44046(16) 0.45630(17) 1.40942(11) 0.0251(5) Uani 1 1 d . . . . .
O3B O 0.78429(16) 0.37441(16) 1.36180(10) 0.0208(5) Uani 1 1 d . . . . .
O4B O 0.84682(17) 0.31437(18) 1.46394(11) 0.0292(5) Uani 1 1 d . . . . .
O5B O 1.23192(17) 1.07997(17) 0.66939(12) 0.0270(5) Uani 1 1 d . . . . .
O6B O 1.15614(17) 1.13533(19) 0.57100(13) 0.0339(6) Uani 1 1 d . . . . .
O7B O 1.38804(18) 1.01915(19) 0.73089(11) 0.0308(5) Uani 1 1 d . . . . .
O8B O 1.5565(2) 1.0736(2) 0.69247(13) 0.0484(7) Uani 1 1 d . . . . .
N1B N 0.70612(18) 0.55170(19) 1.38497(12) 0.0152(5) Uani 1 1 d . . . . .
N2B N 1.35447(19) 0.94020(19) 0.63016(13) 0.0188(5) Uani 1 1 d . . . . .
C1B C 0.8858(2) 0.6365(2) 1.03678(16) 0.0222(7) Uani 1 1 d . . . . .
C2B C 0.8275(3) 0.6750(3) 0.98335(17) 0.0322(8) Uani 1 1 d . . . . .
H2BA H 0.7508 0.6701 0.9882 0.039 Uiso 1 1 calc R U . . .
C3B C 0.8880(3) 0.7233(3) 0.91946(17) 0.0332(8) Uani 1 1 d . . . . .
H3BA H 0.8539 0.7513 0.8790 0.040 Uiso 1 1 calc R U . . .
C4B C 0.9963(2) 0.7273(3) 0.91936(15) 0.0232(7) Uani 1 1 d . . . . .
C5B C 0.8441(2) 0.5885(2) 1.10935(15) 0.0204(6) Uani 1 1 d . . . . .
C6B C 0.7381(2) 0.6176(3) 1.13749(16) 0.0258(7) Uani 1 1 d . . . . .
H6BA H 0.6942 0.6669 1.1095 0.031 Uiso 1 1 calc R U . . .
C7B C 0.6967(2) 0.5751(3) 1.20585(16) 0.0234(7) Uani 1 1 d . . . . .
H7BA H 0.6240 0.5949 1.2233 0.028 Uiso 1 1 calc R U . . .
C8B C 0.7584(2) 0.5041(2) 1.24975(15) 0.0178(6) Uani 1 1 d . . . . .
C9B C 0.8633(2) 0.4754(3) 1.22056(16) 0.0241(7) Uani 1 1 d . . . . .
H9BA H 0.9073 0.4261 1.2485 0.029 Uiso 1 1 calc R U . . .
C10B C 0.9056(2) 0.5163(3) 1.15201(16) 0.0255(7) Uani 1 1 d . . . . .
H10B H 0.9775 0.4946 1.1341 0.031 Uiso 1 1 calc R U . . .
C11B C 0.5319(2) 0.4807(2) 1.38671(15) 0.0185(6) Uani 1 1 d . . . . .
C12B C 0.5867(2) 0.5777(2) 1.40229(16) 0.0209(6) Uani 1 1 d . . . . .
H12C H 0.5641 0.6451 1.3726 0.025 Uiso 1 1 calc R U . . .
H12D H 0.5683 0.5865 1.4525 0.025 Uiso 1 1 calc R U . . .
C13B C 0.7993(2) 0.3831(2) 1.42670(15) 0.0192(6) Uani 1 1 d . . . . .
C14B C 0.7528(2) 0.4890(2) 1.44767(15) 0.0213(6) Uani 1 1 d . . . . .
H14C H 0.6953 0.4763 1.4885 0.026 Uiso 1 1 calc R U . . .
H14D H 0.8105 0.5297 1.4608 0.026 Uiso 1 1 calc R U . . .
C15B C 0.7679(2) 0.6515(2) 1.35651(17) 0.0237(7) Uani 1 1 d . . . . .
H15D H 0.8442 0.6308 1.3420 0.036 Uiso 1 1 calc R U . . .
H15E H 0.7637 0.6978 1.3931 0.036 Uiso 1 1 calc R U . . .
H15F H 0.7363 0.6912 1.3158 0.036 Uiso 1 1 calc R U . . .
C16B C 1.0752(2) 0.7819(3) 0.86305(16) 0.0235(7) Uani 1 1 d . . . . .
C17B C 1.0377(3) 0.8470(3) 0.80489(17) 0.0315(8) Uani 1 1 d . . . . .
H17B H 0.9624 0.8503 0.8003 0.038 Uiso 1 1 calc R U . . .
C18B C 1.1080(3) 0.9065(3) 0.75415(17) 0.0293(8) Uani 1 1 d . . . . .
H18B H 1.0797 0.9501 0.7154 0.035 Uiso 1 1 calc R U . . .
C19B C 1.2195(2) 0.9048(2) 0.75795(16) 0.0222(7) Uani 1 1 d . . . . .
C20B C 1.2573(2) 0.8369(3) 0.81450(17) 0.0264(7) Uani 1 1 d . . . . .
H20B H 1.3330 0.8318 0.8180 0.032 Uiso 1 1 calc R U . . .
C21B C 1.1871(2) 0.7761(3) 0.86613(17) 0.0278(7) Uani 1 1 d . . . . .
H21B H 1.2157 0.7301 0.9039 0.033 Uiso 1 1 calc R U . . .
C22B C 1.2137(2) 1.0726(2) 0.60475(18) 0.0243(7) Uani 1 1 d . . . . .
C23B C 1.2746(2) 0.9738(3) 0.57969(16) 0.0227(7) Uani 1 1 d . . . . .
H23C H 1.2243 0.9154 0.5808 0.027 Uiso 1 1 calc R U . . .
H23D H 1.3120 0.9923 0.5311 0.027 Uiso 1 1 calc R U . . .
C24B C 1.4746(3) 1.0369(3) 0.68208(17) 0.0302(8) Uani 1 1 d . . . . .
C25B C 1.4539(2) 1.0059(3) 0.61280(16) 0.0235(7) Uani 1 1 d . . . . .
H25C H 1.4411 1.0714 0.5784 0.028 Uiso 1 1 calc R U . . .
H25D H 1.5168 0.9627 0.5927 0.028 Uiso 1 1 calc R U . . .
C26B C 1.3838(3) 0.8221(2) 0.63893(18) 0.0275(7) Uani 1 1 d . . . . .
H26D H 1.4335 0.8042 0.6745 0.041 Uiso 1 1 calc R U . . .
H26E H 1.4194 0.8028 0.5939 0.041 Uiso 1 1 calc R U . . .
H26F H 1.3177 0.7815 0.6541 0.041 Uiso 1 1 calc R U . . .
B2B B 1.2952(3) 0.9851(3) 0.70227(18) 0.0215(7) Uani 1 1 d . . . . .
N1S N 0.0260(3) 1.2433(4) 0.7828(2) 0.0636(11) Uani 1 1 d . . . . .
C1S C 0.0718(4) 1.1871(4) 0.8202(3) 0.0516(11) Uani 1 1 d . . . . .
C2S C 0.1316(6) 1.1161(5) 0.8683(3) 0.105(2) Uani 1 1 d . . . . .
H2S1 H 0.2061 1.1038 0.8457 0.158 Uiso 1 1 calc R U . . .
H2S2 H 0.0962 1.0468 0.8815 0.158 Uiso 1 1 calc R U . . .
H2S3 H 0.1334 1.1491 0.9106 0.158 Uiso 1 1 calc R U . . .
N2S N 0.3497(4) 1.0874(5) 0.9497(4) 0.123(2) Uani 1 1 d . . . . .
C3S C 0.4258(5) 1.0579(4) 0.9150(3) 0.0670(14) Uani 1 1 d . . . . .
C4S C 0.5213(5) 1.0220(5) 0.8748(3) 0.0921(19) Uani 1 1 d . . . . .
H4S1 H 0.5790 1.0040 0.9049 0.138 Uiso 1 1 calc R U . . .
H4S2 H 0.5445 1.0795 0.8360 0.138 Uiso 1 1 calc R U . . .
H4S3 H 0.5065 0.9575 0.8556 0.138 Uiso 1 1 calc R U . . .
N3S N 0.1972(5) 1.0134(4) 1.1293(3) 0.0966(16) Uani 1 1 d . . . . .
C5S C 0.1978(4) 0.9561(4) 1.0874(3) 0.0670(14) Uani 1 1 d . . . . .
C6S C 0.1964(5) 0.8837(5) 1.0403(4) 0.096(2) Uani 1 1 d . . . . .
H6S1 H 0.1968 0.8095 1.0658 0.143 Uiso 1 1 calc R U . . .
H6S2 H 0.2607 0.8921 1.0047 0.143 Uiso 1 1 calc R U . . .
H6S3 H 0.1305 0.8982 1.0172 0.143 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1A C1A 1.879(3) . ?
Se1A C4A 1.883(3) . ?
O1A C11A 1.326(4) . ?
O1A B1A 1.485(4) . ?
O2A C11A 1.206(4) . ?
O3A C13A 1.331(4) . ?
O3A B1A 1.470(4) . ?
O4A C13A 1.205(4) . ?
O5A C22A 1.332(4) . ?
O5A B2A 1.492(4) . ?
O6A C22A 1.202(3) . ?
O7A C24A 1.332(4) . ?
O7A B2A 1.468(4) . ?
O8A C24A 1.206(4) . ?
N1A C14A 1.493(4) . ?
N1A C12A 1.494(3) . ?
N1A C15A 1.499(4) . ?
N1A B1A 1.661(4) . ?
N2A C23A 1.488(4) . ?
N2A C26A 1.488(4) . ?
N2A C25A 1.502(4) . ?
N2A B2A 1.655(4) . ?
C1A C2A 1.356(4) . ?
C1A C5A 1.474(4) . ?
C2A C3A 1.431(4) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.358(4) . ?
C3A H3AA 0.9500 . ?
C4A C16A 1.461(4) . ?
C5A C10A 1.391(4) . ?
C5A C6A 1.403(4) . ?
C6A C7A 1.385(4) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.401(4) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.395(4) . ?
C8A B1A 1.589(4) . ?
C9A C10A 1.382(4) . ?
C9A H9AA 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.506(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.505(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.398(4) . ?
C16A C21A 1.399(4) . ?
C17A C18A 1.392(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.399(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.388(4) . ?
C19A B2A 1.582(4) . ?
C20A C21A 1.386(4) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.521(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.501(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
B1B O3B 1.474(4) . ?
B1B O1B 1.484(4) . ?
B1B C8B 1.591(4) . ?
B1B N1B 1.665(4) . ?
Se1B C1B 1.879(3) . ?
Se1B C4B 1.886(3) . ?
O1B C11B 1.334(3) . ?
O2B C11B 1.202(3) . ?
O3B C13B 1.321(3) . ?
O4B C13B 1.209(3) . ?
O5B C22B 1.324(4) . ?
O5B B2B 1.485(4) . ?
O6B C22B 1.203(4) . ?
O7B C24B 1.334(4) . ?
O7B B2B 1.465(4) . ?
O8B C24B 1.201(4) . ?
N1B C15B 1.499(4) . ?
N1B C12B 1.500(3) . ?
N1B C14B 1.504(4) . ?
N2B C23B 1.485(4) . ?
N2B C26B 1.486(4) . ?
N2B C25B 1.500(4) . ?
N2B B2B 1.649(4) . ?
C1B C2B 1.354(4) . ?
C1B C5B 1.475(4) . ?
C2B C3B 1.423(4) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.351(4) . ?
C3B H3BA 0.9500 . ?
C4B C16B 1.473(4) . ?
C5B C10B 1.389(4) . ?
C5B C6B 1.401(4) . ?
C6B C7B 1.387(4) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.396(4) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.394(4) . ?
C9B C10B 1.389(4) . ?
C9B H9BA 0.9500 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.523(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.504(4) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C21B 1.397(4) . ?
C16B C17B 1.398(4) . ?
C17B C18B 1.378(4) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.397(4) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.392(4) . ?
C19B B2B 1.599(4) . ?
C20B C21B 1.395(4) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.516(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.517(5) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
N1S C1S 1.115(6) . ?
C1S C2S 1.432(7) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.155(7) . ?
C3S C4S 1.413(8) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.166(6) . ?
C5S C6S 1.389(7) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Se1A C4A 88.17(13) . . ?
C11A O1A B1A 114.5(2) . . ?
C13A O3A B1A 114.1(2) . . ?
C22A O5A B2A 114.2(2) . . ?
C24A O7A B2A 113.8(2) . . ?
C14A N1A C12A 113.0(2) . . ?
C14A N1A C15A 110.5(2) . . ?
C12A N1A C15A 110.4(2) . . ?
C14A N1A B1A 103.7(2) . . ?
C12A N1A B1A 104.1(2) . . ?
C15A N1A B1A 114.9(2) . . ?
C23A N2A C26A 112.6(2) . . ?
C23A N2A C25A 112.1(2) . . ?
C26A N2A C25A 111.0(2) . . ?
C23A N2A B2A 104.0(2) . . ?
C26A N2A B2A 114.7(2) . . ?
C25A N2A B2A 101.9(2) . . ?
C2A C1A C5A 130.9(3) . . ?
C2A C1A Se1A 110.2(2) . . ?
C5A C1A Se1A 118.9(2) . . ?
C1A C2A C3A 115.8(3) . . ?
C1A C2A H2AA 122.1 . . ?
C3A C2A H2AA 122.1 . . ?
C4A C3A C2A 116.0(3) . . ?
C4A C3A H3AA 122.0 . . ?
C2A C3A H3AA 122.0 . . ?
C3A C4A C16A 130.4(3) . . ?
C3A C4A Se1A 109.8(2) . . ?
C16A C4A Se1A 119.8(2) . . ?
C10A C5A C6A 117.5(3) . . ?
C10A C5A C1A 121.4(3) . . ?
C6A C5A C1A 121.0(3) . . ?
C7A C6A C5A 120.4(3) . . ?
C7A C6A H6AA 119.8 . . ?
C5A C6A H6AA 119.8 . . ?
C6A C7A C8A 122.1(3) . . ?
C6A C7A H7AA 118.9 . . ?
C8A C7A H7AA 118.9 . . ?
C9A C8A C7A 116.7(3) . . ?
C9A C8A B1A 121.1(3) . . ?
C7A C8A B1A 121.9(3) . . ?
C10A C9A C8A 121.6(3) . . ?
C10A C9A H9AA 119.2 . . ?
C8A C9A H9AA 119.2 . . ?
C9A C10A C5A 121.6(3) . . ?
C9A C10A H10A 119.2 . . ?
C5A C10A H10A 119.2 . . ?
O2A C11A O1A 123.5(3) . . ?
O2A C11A C12A 125.1(3) . . ?
O1A C11A C12A 111.3(2) . . ?
N1A C12A C11A 106.6(2) . . ?
N1A C12A H12A 110.4 . . ?
C11A C12A H12A 110.4 . . ?
N1A C12A H12B 110.4 . . ?
C11A C12A H12B 110.4 . . ?
H12A C12A H12B 108.6 . . ?
O4A C13A O3A 124.2(3) . . ?
O4A C13A C14A 124.6(3) . . ?
O3A C13A C14A 111.2(2) . . ?
N1A C14A C13A 107.5(2) . . ?
N1A C14A H14A 110.2 . . ?
C13A C14A H14A 110.2 . . ?
N1A C14A H14B 110.2 . . ?
C13A C14A H14B 110.2 . . ?
H14A C14A H14B 108.5 . . ?
N1A C15A H15A 109.5 . . ?
N1A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N1A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17A C16A C21A 117.4(3) . . ?
C17A C16A C4A 121.5(3) . . ?
C21A C16A C4A 121.1(3) . . ?
C18A C17A C16A 120.7(3) . . ?
C18A C17A H17A 119.7 . . ?
C16A C17A H17A 119.7 . . ?
C17A C18A C19A 121.9(3) . . ?
C17A C18A H18A 119.1 . . ?
C19A C18A H18A 119.1 . . ?
C20A C19A C18A 116.9(3) . . ?
C20A C19A B2A 120.9(3) . . ?
C18A C19A B2A 122.1(3) . . ?
C21A C20A C19A 121.8(3) . . ?
C21A C20A H20A 119.1 . . ?
C19A C20A H20A 119.1 . . ?
C20A C21A C16A 121.3(3) . . ?
C20A C21A H21A 119.3 . . ?
C16A C21A H21A 119.3 . . ?
O6A C22A O5A 124.1(3) . . ?
O6A C22A C23A 125.5(3) . . ?
O5A C22A C23A 110.4(2) . . ?
N2A C23A C22A 105.0(2) . . ?
N2A C23A H23A 110.7 . . ?
C22A C23A H23A 110.7 . . ?
N2A C23A H23B 110.7 . . ?
C22A C23A H23B 110.7 . . ?
H23A C23A H23B 108.8 . . ?
O8A C24A O7A 124.1(3) . . ?
O8A C24A C25A 125.3(3) . . ?
O7A C24A C25A 110.6(3) . . ?
C24A C25A N2A 106.3(2) . . ?
C24A C25A H25A 110.5 . . ?
N2A C25A H25A 110.5 . . ?
C24A C25A H25B 110.5 . . ?
N2A C25A H25B 110.5 . . ?
H25A C25A H25B 108.7 . . ?
N2A C26A H26A 109.5 . . ?
N2A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
N2A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O3A B1A O1A 111.0(2) . . ?
O3A B1A C8A 114.4(2) . . ?
O1A B1A C8A 113.1(3) . . ?
O3A B1A N1A 102.2(2) . . ?
O1A B1A N1A 101.2(2) . . ?
C8A B1A N1A 113.7(2) . . ?
O7A B2A O5A 110.9(2) . . ?
O7A B2A C19A 113.7(3) . . ?
O5A B2A C19A 113.7(2) . . ?
O7A B2A N2A 101.5(2) . . ?
O5A B2A N2A 99.1(2) . . ?
C19A B2A N2A 116.5(2) . . ?
O3B B1B O1B 110.1(2) . . ?
O3B B1B C8B 112.0(2) . . ?
O1B B1B C8B 115.1(2) . . ?
O3B B1B N1B 102.1(2) . . ?
O1B B1B N1B 100.4(2) . . ?
C8B B1B N1B 116.0(2) . . ?
C1B Se1B C4B 88.25(13) . . ?
C11B O1B B1B 115.1(2) . . ?
C13B O3B B1B 113.9(2) . . ?
C22B O5B B2B 113.5(2) . . ?
C24B O7B B2B 112.4(2) . . ?
C15B N1B C12B 111.9(2) . . ?
C15B N1B C14B 110.7(2) . . ?
C12B N1B C14B 111.3(2) . . ?
C15B N1B B1B 114.6(2) . . ?
C12B N1B B1B 104.5(2) . . ?
C14B N1B B1B 103.4(2) . . ?
C23B N2B C26B 113.2(2) . . ?
C23B N2B C25B 112.3(2) . . ?
C26B N2B C25B 111.4(2) . . ?
C23B N2B B2B 102.9(2) . . ?
C26B N2B B2B 115.0(2) . . ?
C25B N2B B2B 101.2(2) . . ?
C2B C1B C5B 127.7(3) . . ?
C2B C1B Se1B 109.8(2) . . ?
C5B C1B Se1B 122.5(2) . . ?
C1B C2B C3B 116.1(3) . . ?
C1B C2B H2BA 122.0 . . ?
C3B C2B H2BA 122.0 . . ?
C4B C3B C2B 116.5(3) . . ?
C4B C3B H3BA 121.7 . . ?
C2B C3B H3BA 121.7 . . ?
C3B C4B C16B 127.3(3) . . ?
C3B C4B Se1B 109.4(2) . . ?
C16B C4B Se1B 123.2(2) . . ?
C10B C5B C6B 117.9(3) . . ?
C10B C5B C1B 123.2(3) . . ?
C6B C5B C1B 119.0(3) . . ?
C7B C6B C5B 120.5(3) . . ?
C7B C6B H6BA 119.7 . . ?
C5B C6B H6BA 119.7 . . ?
C6B C7B C8B 122.2(3) . . ?
C6B C7B H7BA 118.9 . . ?
C8B C7B H7BA 118.9 . . ?
C9B C8B C7B 116.4(3) . . ?
C9B C8B B1B 121.7(3) . . ?
C7B C8B B1B 121.9(3) . . ?
C10B C9B C8B 122.2(3) . . ?
C10B C9B H9BA 118.9 . . ?
C8B C9B H9BA 118.9 . . ?
C5B C10B C9B 120.8(3) . . ?
C5B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
O2B C11B O1B 124.5(3) . . ?
O2B C11B C12B 125.3(3) . . ?
O1B C11B C12B 110.2(2) . . ?
N1B C12B C11B 104.5(2) . . ?
N1B C12B H12C 110.9 . . ?
C11B C12B H12C 110.9 . . ?
N1B C12B H12D 110.9 . . ?
C11B C12B H12D 110.9 . . ?
H12C C12B H12D 108.9 . . ?
O4B C13B O3B 123.5(3) . . ?
O4B C13B C14B 124.4(3) . . ?
O3B C13B C14B 112.0(2) . . ?
N1B C14B C13B 106.9(2) . . ?
N1B C14B H14C 110.4 . . ?
C13B C14B H14C 110.4 . . ?
N1B C14B H14D 110.4 . . ?
C13B C14B H14D 110.4 . . ?
H14C C14B H14D 108.6 . . ?
N1B C15B H15D 109.5 . . ?
N1B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N1B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C21B C16B C17B 117.4(3) . . ?
C21B C16B C4B 123.0(3) . . ?
C17B C16B C4B 119.5(3) . . ?
C18B C17B C16B 121.2(3) . . ?
C18B C17B H17B 119.4 . . ?
C16B C17B H17B 119.4 . . ?
C17B C18B C19B 122.0(3) . . ?
C17B C18B H18B 119.0 . . ?
C19B C18B H18B 119.0 . . ?
C20B C19B C18B 116.7(3) . . ?
C20B C19B B2B 123.3(3) . . ?
C18B C19B B2B 119.8(3) . . ?
C19B C20B C21B 121.8(3) . . ?
C19B C20B H20B 119.1 . . ?
C21B C20B H20B 119.1 . . ?
C20B C21B C16B 120.8(3) . . ?
C20B C21B H21B 119.6 . . ?
C16B C21B H21B 119.6 . . ?
O6B C22B O5B 124.5(3) . . ?
O6B C22B C23B 125.0(3) . . ?
O5B C22B C23B 110.6(3) . . ?
N2B C23B C22B 104.5(2) . . ?
N2B C23B H23C 110.8 . . ?
C22B C23B H23C 110.8 . . ?
N2B C23B H23D 110.8 . . ?
C22B C23B H23D 110.8 . . ?
H23C C23B H23D 108.9 . . ?
O8B C24B O7B 123.7(3) . . ?
O8B C24B C25B 125.5(3) . . ?
O7B C24B C25B 110.8(3) . . ?
N2B C25B C24B 105.6(2) . . ?
N2B C25B H25C 110.6 . . ?
C24B C25B H25C 110.6 . . ?
N2B C25B H25D 110.6 . . ?
C24B C25B H25D 110.6 . . ?
H25C C25B H25D 108.8 . . ?
N2B C26B H26D 109.5 . . ?
N2B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N2B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
O7B B2B O5B 111.2(3) . . ?
O7B B2B C19B 113.5(3) . . ?
O5B B2B C19B 112.1(3) . . ?
O7B B2B N2B 102.0(2) . . ?
O5B B2B N2B 99.0(2) . . ?
C19B B2B N2B 117.7(3) . . ?
N1S C1S C2S 179.1(6) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 177.8(6) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N3S C5S C6S 177.0(6) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4A Se1A C1A C2A -1.0(2) . . . . ?
C4A Se1A C1A C5A 179.1(2) . . . . ?
C5A C1A C2A C3A -178.9(3) . . . . ?
Se1A C1A C2A C3A 1.3(4) . . . . ?
C1A C2A C3A C4A -0.9(4) . . . . ?
C2A C3A C4A C16A 179.7(3) . . . . ?
C2A C3A C4A Se1A 0.0(4) . . . . ?
C1A Se1A C4A C3A 0.5(2) . . . . ?
C1A Se1A C4A C16A -179.1(2) . . . . ?
C2A C1A C5A C10A 161.0(3) . . . . ?
Se1A C1A C5A C10A -19.2(4) . . . . ?
C2A C1A C5A C6A -20.7(5) . . . . ?
Se1A C1A C5A C6A 159.1(2) . . . . ?
C10A C5A C6A C7A 1.4(4) . . . . ?
C1A C5A C6A C7A -177.0(3) . . . . ?
C5A C6A C7A C8A -0.7(5) . . . . ?
C6A C7A C8A C9A -0.5(4) . . . . ?
C6A C7A C8A B1A 173.3(3) . . . . ?
C7A C8A C9A C10A 1.0(5) . . . . ?
B1A C8A C9A C10A -172.9(3) . . . . ?
C8A C9A C10A C5A -0.2(5) . . . . ?
C6A C5A C10A C9A -1.0(5) . . . . ?
C1A C5A C10A C9A 177.4(3) . . . . ?
B1A O1A C11A O2A 175.4(3) . . . . ?
B1A O1A C11A C12A -0.5(4) . . . . ?
C14A N1A C12A C11A -97.4(3) . . . . ?
C15A N1A C12A C11A 138.2(3) . . . . ?
B1A N1A C12A C11A 14.4(3) . . . . ?
O2A C11A C12A N1A 174.4(3) . . . . ?
O1A C11A C12A N1A -9.8(3) . . . . ?
B1A O3A C13A O4A 173.5(3) . . . . ?
B1A O3A C13A C14A -7.5(3) . . . . ?
C12A N1A C14A C13A 118.9(3) . . . . ?
C15A N1A C14A C13A -116.8(2) . . . . ?
B1A N1A C14A C13A 6.8(3) . . . . ?
O4A C13A C14A N1A 178.6(3) . . . . ?
O3A C13A C14A N1A -0.4(3) . . . . ?
C3A C4A C16A C17A 1.4(5) . . . . ?
Se1A C4A C16A C17A -179.1(2) . . . . ?
C3A C4A C16A C21A -179.2(3) . . . . ?
Se1A C4A C16A C21A 0.4(4) . . . . ?
C21A C16A C17A C18A -2.1(5) . . . . ?
C4A C16A C17A C18A 177.4(3) . . . . ?
C16A C17A C18A C19A 0.1(5) . . . . ?
C17A C18A C19A C20A 1.2(5) . . . . ?
C17A C18A C19A B2A -177.0(3) . . . . ?
C18A C19A C20A C21A -0.5(5) . . . . ?
B2A C19A C20A C21A 177.7(3) . . . . ?
C19A C20A C21A C16A -1.5(5) . . . . ?
C17A C16A C21A C20A 2.8(5) . . . . ?
C4A C16A C21A C20A -176.7(3) . . . . ?
B2A O5A C22A O6A 172.9(3) . . . . ?
B2A O5A C22A C23A -6.2(3) . . . . ?
C26A N2A C23A C22A 148.6(2) . . . . ?
C25A N2A C23A C22A -85.5(3) . . . . ?
B2A N2A C23A C22A 23.8(3) . . . . ?
O6A C22A C23A N2A 168.3(3) . . . . ?
O5A C22A C23A N2A -12.7(3) . . . . ?
B2A O7A C24A O8A 175.4(3) . . . . ?
B2A O7A C24A C25A -2.3(3) . . . . ?
O8A C24A C25A N2A 167.8(3) . . . . ?
O7A C24A C25A N2A -14.5(3) . . . . ?
C23A N2A C25A C24A 133.1(2) . . . . ?
C26A N2A C25A C24A -100.1(3) . . . . ?
B2A N2A C25A C24A 22.5(3) . . . . ?
C13A O3A B1A O1A -96.0(3) . . . . ?
C13A O3A B1A C8A 134.6(3) . . . . ?
C13A O3A B1A N1A 11.2(3) . . . . ?
C11A O1A B1A O3A 117.2(3) . . . . ?
C11A O1A B1A C8A -112.7(3) . . . . ?
C11A O1A B1A N1A 9.3(3) . . . . ?
C9A C8A B1A O3A -25.0(4) . . . . ?
C7A C8A B1A O3A 161.5(3) . . . . ?
C9A C8A B1A O1A -153.4(3) . . . . ?
C7A C8A B1A O1A 33.1(4) . . . . ?
C9A C8A B1A N1A 91.9(3) . . . . ?
C7A C8A B1A N1A -81.6(3) . . . . ?
C14A N1A B1A O3A -10.4(3) . . . . ?
C12A N1A B1A O3A -128.9(2) . . . . ?
C15A N1A B1A O3A 110.3(3) . . . . ?
C14A N1A B1A O1A 104.1(2) . . . . ?
C12A N1A B1A O1A -14.3(3) . . . . ?
C15A N1A B1A O1A -135.1(2) . . . . ?
C14A N1A B1A C8A -134.3(3) . . . . ?
C12A N1A B1A C8A 107.3(3) . . . . ?
C15A N1A B1A C8A -13.6(3) . . . . ?
C24A O7A B2A O5A -88.3(3) . . . . ?
C24A O7A B2A C19A 142.1(3) . . . . ?
C24A O7A B2A N2A 16.2(3) . . . . ?
C22A O5A B2A O7A 126.1(2) . . . . ?
C22A O5A B2A C19A -104.3(3) . . . . ?
C22A O5A B2A N2A 20.0(3) . . . . ?
C20A C19A B2A O7A -5.4(4) . . . . ?
C18A C19A B2A O7A 172.7(3) . . . . ?
C20A C19A B2A O5A -133.5(3) . . . . ?
C18A C19A B2A O5A 44.6(4) . . . . ?
C20A C19A B2A N2A 112.2(3) . . . . ?
C18A C19A B2A N2A -69.7(4) . . . . ?
C23A N2A B2A O7A -139.8(2) . . . . ?
C26A N2A B2A O7A 96.9(3) . . . . ?
C25A N2A B2A O7A -23.1(3) . . . . ?
C23A N2A B2A O5A -26.1(3) . . . . ?
C26A N2A B2A O5A -149.5(2) . . . . ?
C25A N2A B2A O5A 90.5(2) . . . . ?
C23A N2A B2A C19A 96.2(3) . . . . ?
C26A N2A B2A C19A -27.2(4) . . . . ?
C25A N2A B2A C19A -147.2(3) . . . . ?
O3B B1B O1B C11B 109.9(3) . . . . ?
C8B B1B O1B C11B -122.4(3) . . . . ?
N1B B1B O1B C11B 2.9(3) . . . . ?
O1B B1B O3B C13B -92.8(3) . . . . ?
C8B B1B O3B C13B 137.8(2) . . . . ?
N1B B1B O3B C13B 13.1(3) . . . . ?
O3B B1B N1B C15B 107.8(2) . . . . ?
O1B B1B N1B C15B -138.8(2) . . . . ?
C8B B1B N1B C15B -14.2(3) . . . . ?
O3B B1B N1B C12B -129.4(2) . . . . ?
O1B B1B N1B C12B -16.0(3) . . . . ?
C8B B1B N1B C12B 108.6(3) . . . . ?
O3B B1B N1B C14B -12.7(3) . . . . ?
O1B B1B N1B C14B 100.6(2) . . . . ?
C8B B1B N1B C14B -134.7(2) . . . . ?
C4B Se1B C1B C2B 1.6(3) . . . . ?
C4B Se1B C1B C5B -175.5(3) . . . . ?
C5B C1B C2B C3B 176.3(3) . . . . ?
Se1B C1B C2B C3B -0.7(4) . . . . ?
C1B C2B C3B C4B -1.2(5) . . . . ?
C2B C3B C4B C16B -173.6(3) . . . . ?
C2B C3B C4B Se1B 2.3(4) . . . . ?
C1B Se1B C4B C3B -2.2(3) . . . . ?
C1B Se1B C4B C16B 173.9(3) . . . . ?
C2B C1B C5B C10B 155.0(3) . . . . ?
Se1B C1B C5B C10B -28.4(4) . . . . ?
C2B C1B C5B C6B -25.9(5) . . . . ?
Se1B C1B C5B C6B 150.7(3) . . . . ?
C10B C5B C6B C7B 0.0(5) . . . . ?
C1B C5B C6B C7B -179.3(3) . . . . ?
C5B C6B C7B C8B 1.4(5) . . . . ?
C6B C7B C8B C9B -1.9(5) . . . . ?
C6B C7B C8B B1B 175.9(3) . . . . ?
O3B B1B C8B C9B -11.9(4) . . . . ?
O1B B1B C8B C9B -138.7(3) . . . . ?
N1B B1B C8B C9B 104.7(3) . . . . ?
O3B B1B C8B C7B 170.4(3) . . . . ?
O1B B1B C8B C7B 43.7(4) . . . . ?
N1B B1B C8B C7B -73.0(4) . . . . ?
C7B C8B C9B C10B 1.2(5) . . . . ?
B1B C8B C9B C10B -176.6(3) . . . . ?
C6B C5B C10B C9B -0.6(5) . . . . ?
C1B C5B C10B C9B 178.5(3) . . . . ?
C8B C9B C10B C5B 0.0(5) . . . . ?
B1B O1B C11B O2B -170.7(3) . . . . ?
B1B O1B C11B C12B 11.6(3) . . . . ?
C15B N1B C12B C11B 146.8(2) . . . . ?
C14B N1B C12B C11B -88.7(3) . . . . ?
B1B N1B C12B C11B 22.2(3) . . . . ?
O2B C11B C12B N1B 160.4(3) . . . . ?
O1B C11B C12B N1B -22.0(3) . . . . ?
B1B O3B C13B O4B 173.0(3) . . . . ?
B1B O3B C13B C14B -8.3(3) . . . . ?
C15B N1B C14B C13B -114.3(3) . . . . ?
C12B N1B C14B C13B 120.5(2) . . . . ?
B1B N1B C14B C13B 8.8(3) . . . . ?
O4B C13B C14B N1B 177.3(3) . . . . ?
O3B C13B C14B N1B -1.4(3) . . . . ?
C3B C4B C16B C21B -176.1(4) . . . . ?
Se1B C4B C16B C21B 8.5(5) . . . . ?
C3B C4B C16B C17B 7.0(5) . . . . ?
Se1B C4B C16B C17B -168.4(3) . . . . ?
C21B C16B C17B C18B -2.6(5) . . . . ?
C4B C16B C17B C18B 174.5(3) . . . . ?
C16B C17B C18B C19B 0.2(6) . . . . ?
C17B C18B C19B C20B 2.1(5) . . . . ?
C17B C18B C19B B2B -173.3(3) . . . . ?
C18B C19B C20B C21B -2.0(5) . . . . ?
B2B C19B C20B C21B 173.3(3) . . . . ?
C19B C20B C21B C16B -0.4(5) . . . . ?
C17B C16B C21B C20B 2.7(5) . . . . ?
C4B C16B C21B C20B -174.3(3) . . . . ?
B2B O5B C22B O6B 173.0(3) . . . . ?
B2B O5B C22B C23B -6.5(3) . . . . ?
C26B N2B C23B C22B 151.7(2) . . . . ?
C25B N2B C23B C22B -81.1(3) . . . . ?
B2B N2B C23B C22B 26.9(3) . . . . ?
O6B C22B C23B N2B 165.7(3) . . . . ?
O5B C22B C23B N2B -14.8(3) . . . . ?
B2B O7B C24B O8B 173.8(3) . . . . ?
B2B O7B C24B C25B -5.4(4) . . . . ?
C23B N2B C25B C24B 133.8(3) . . . . ?
C26B N2B C25B C24B -98.0(3) . . . . ?
B2B N2B C25B C24B 24.7(3) . . . . ?
O8B C24B C25B N2B 166.6(3) . . . . ?
O7B C24B C25B N2B -14.2(4) . . . . ?
C24B O7B B2B O5B -84.1(3) . . . . ?
C24B O7B B2B C19B 148.4(3) . . . . ?
C24B O7B B2B N2B 20.7(3) . . . . ?
C22B O5B B2B O7B 129.2(3) . . . . ?
C22B O5B B2B C19B -102.5(3) . . . . ?
C22B O5B B2B N2B 22.4(3) . . . . ?
C20B C19B B2B O7B -26.7(4) . . . . ?
C18B C19B B2B O7B 148.5(3) . . . . ?
C20B C19B B2B O5B -153.7(3) . . . . ?
C18B C19B B2B O5B 21.4(4) . . . . ?
C20B C19B B2B N2B 92.4(4) . . . . ?
C18B C19B B2B N2B -92.5(4) . . . . ?
C23B N2B B2B O7B -143.7(2) . . . . ?
C26B N2B B2B O7B 92.8(3) . . . . ?
C25B N2B B2B O7B -27.4(3) . . . . ?
C23B N2B B2B O5B -29.6(3) . . . . ?
C26B N2B B2B O5B -153.1(2) . . . . ?
C25B N2B B2B O5B 86.7(2) . . . . ?
C23B N2B B2B C19B 91.3(3) . . . . ?
C26B N2B B2B C19B -32.2(4) . . . . ?
C25B N2B B2B C19B -152.4(3) . . . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_d14136_a
_database_code_depnum_ccdc_archive 'CCDC 1434463'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        DPT-MIDA
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 B2 N2 O8 S,  1.5(C2 H3 N)'
_chemical_formula_sum            'C29 H28.50 B2 N3.50 O8 S'
_chemical_formula_weight         607.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3898(5)
_cell_length_b                   12.5148(5)
_cell_length_c                   19.2391(8)
_cell_angle_alpha                80.953(2)
_cell_angle_beta                 81.408(2)
_cell_angle_gamma                85.928(2)
_cell_volume                     2909.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9312
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      67.09

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.473
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            133549
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.349
_diffrn_reflns_theta_max         67.549
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             10336
_reflns_number_gt                9534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+1.9440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10336
_refine_ls_number_parameters     803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.48395(3) 0.83135(3) -0.00070(2) 0.02774(10) Uani 1 1 d . . . . .
O1A O 0.89896(8) 1.06954(8) -0.33977(5) 0.0217(2) Uani 1 1 d . . . . .
O2A O 1.05796(9) 1.04287(9) -0.40832(6) 0.0281(2) Uani 1 1 d . . . . .
O3A O 0.71296(9) 1.12360(8) -0.35853(5) 0.0229(2) Uani 1 1 d . . . . .
O4A O 0.65419(10) 1.18685(10) -0.46193(6) 0.0331(3) Uani 1 1 d . . . . .
O5A O 0.26770(9) 0.41983(8) 0.33015(6) 0.0274(2) Uani 1 1 d . . . . .
O6A O 0.34315(9) 0.36482(9) 0.42869(7) 0.0347(3) Uani 1 1 d . . . . .
O7A O 0.11302(10) 0.48308(10) 0.26761(6) 0.0321(3) Uani 1 1 d . . . . .
O8A O -0.05624(11) 0.42916(13) 0.30600(7) 0.0503(4) Uani 1 1 d . . . . .
N1A N 0.79225(10) 0.94733(9) -0.38400(6) 0.0176(2) Uani 1 1 d . . . . .
N2A N 0.14618(10) 0.56056(9) 0.36953(6) 0.0201(3) Uani 1 1 d . . . . .
C1A C 0.61886(13) 0.85924(13) -0.03082(8) 0.0261(3) Uani 1 1 d . . . . .
C2A C 0.68085(15) 0.82609(16) 0.02179(9) 0.0375(4) Uani 1 1 d . . . . .
H2AA H 0.7574 0.8345 0.0160 0.045 Uiso 1 1 calc R U . . .
C3A C 0.62108(15) 0.77796(16) 0.08578(9) 0.0387(4) Uani 1 1 d . . . . .
H3AA H 0.6535 0.7520 0.1274 0.046 Uiso 1 1 calc R U . . .
C4A C 0.51311(14) 0.77210(13) 0.08263(8) 0.0273(3) Uani 1 1 d . . . . .
C5A C 0.65731(13) 0.90685(12) -0.10485(8) 0.0234(3) Uani 1 1 d . . . . .
C6A C 0.76297(13) 0.87809(14) -0.13497(8) 0.0287(3) Uani 1 1 d . . . . .
H6AA H 0.8078 0.8284 -0.1079 0.034 Uiso 1 1 calc R U . . .
C7A C 0.80297(13) 0.92136(13) -0.20403(8) 0.0269(3) Uani 1 1 d . . . . .
H7AA H 0.8757 0.9019 -0.2229 0.032 Uiso 1 1 calc R U . . .
C8A C 0.73996(12) 0.99249(11) -0.24677(8) 0.0203(3) Uani 1 1 d . . . . .
C9A C 0.63459(13) 1.02002(13) -0.21574(8) 0.0266(3) Uani 1 1 d . . . . .
H9AA H 0.5892 1.0686 -0.2431 0.032 Uiso 1 1 calc R U . . .
C10A C 0.59392(13) 0.97877(13) -0.14615(8) 0.0273(3) Uani 1 1 d . . . . .
H10A H 0.5220 1.0001 -0.1267 0.033 Uiso 1 1 calc R U . . .
C11A C 0.96632(12) 1.01767(11) -0.38531(8) 0.0200(3) Uani 1 1 d . . . . .
C12A C 0.91142(12) 0.92147(12) -0.40132(8) 0.0233(3) Uani 1 1 d . . . . .
H12A H 0.9306 0.9128 -0.4520 0.028 Uiso 1 1 calc R U . . .
H12B H 0.9337 0.8539 -0.3716 0.028 Uiso 1 1 calc R U . . .
C13A C 0.69990(12) 1.11708(12) -0.42457(8) 0.0218(3) Uani 1 1 d . . . . .
C14A C 0.74660(13) 1.01135(12) -0.44671(8) 0.0229(3) Uani 1 1 d . . . . .
H14A H 0.6889 0.9715 -0.4605 0.028 Uiso 1 1 calc R U . . .
H14B H 0.8050 1.0244 -0.4878 0.028 Uiso 1 1 calc R U . . .
C15A C 0.72982(14) 0.84772(12) -0.35639(8) 0.0261(3) Uani 1 1 d . . . . .
H15A H 0.6520 0.8681 -0.3456 0.039 Uiso 1 1 calc R U . . .
H15B H 0.7400 0.7992 -0.3924 0.039 Uiso 1 1 calc R U . . .
H15C H 0.7566 0.8106 -0.3130 0.039 Uiso 1 1 calc R U . . .
C16A C 0.43165(13) 0.71754(13) 0.13774(8) 0.0261(3) Uani 1 1 d . . . . .
C17A C 0.46745(14) 0.64997(15) 0.19572(9) 0.0341(4) Uani 1 1 d . . . . .
H17A H 0.5429 0.6449 0.2006 0.041 Uiso 1 1 calc R U . . .
C18A C 0.39498(14) 0.59048(14) 0.24608(9) 0.0322(4) Uani 1 1 d . . . . .
H18A H 0.4220 0.5452 0.2848 0.039 Uiso 1 1 calc R U . . .
C19A C 0.28351(13) 0.59483(12) 0.24185(8) 0.0244(3) Uani 1 1 d . . . . .
C20A C 0.24789(14) 0.66488(14) 0.18480(9) 0.0299(4) Uani 1 1 d . . . . .
H20A H 0.1722 0.6716 0.1807 0.036 Uiso 1 1 calc R U . . .
C21A C 0.32023(14) 0.72496(14) 0.13394(9) 0.0308(4) Uani 1 1 d . . . . .
H21A H 0.2931 0.7719 0.0960 0.037 Uiso 1 1 calc R U . . .
C22A C 0.28577(12) 0.42788(12) 0.39487(8) 0.0248(3) Uani 1 1 d . . . . .
C23A C 0.22500(13) 0.52702(12) 0.42053(8) 0.0240(3) Uani 1 1 d . . . . .
H23A H 0.1866 0.5089 0.4695 0.029 Uiso 1 1 calc R U . . .
H23B H 0.2757 0.5851 0.4195 0.029 Uiso 1 1 calc R U . . .
C24A C 0.02593(14) 0.46558(14) 0.31673(9) 0.0313(4) Uani 1 1 d . . . . .
C25A C 0.04563(12) 0.49619(13) 0.38667(8) 0.0246(3) Uani 1 1 d . . . . .
H25A H -0.0174 0.5402 0.4069 0.029 Uiso 1 1 calc R U . . .
H25B H 0.0572 0.4306 0.4214 0.029 Uiso 1 1 calc R U . . .
C26A C 0.11658(14) 0.67902(12) 0.36123(9) 0.0288(4) Uani 1 1 d . . . . .
H26A H 0.0644 0.6966 0.3270 0.043 Uiso 1 1 calc R U . . .
H26B H 0.0833 0.6987 0.4073 0.043 Uiso 1 1 calc R U . . .
H26C H 0.1825 0.7196 0.3439 0.043 Uiso 1 1 calc R U . . .
B1A B 0.78468(14) 1.03593(13) -0.32710(9) 0.0191(3) Uani 1 1 d . . . . .
B2A B 0.20611(15) 0.51609(14) 0.29656(9) 0.0235(4) Uani 1 1 d . . . . .
N2S N 0.47516(18) 0.25941(19) 0.21483(12) 0.0644(5) Uani 1 1 d . . . . .
C3S C 0.42532(19) 0.31409(18) 0.17850(12) 0.0488(5) Uani 1 1 d . . . . .
C4S C 0.3593(3) 0.3831(2) 0.13266(18) 0.0989(12) Uani 1 1 d . . . . .
H4S1 H 0.3498 0.3466 0.0926 0.148 Uiso 1 1 calc R U . . .
H4S2 H 0.3954 0.4511 0.1147 0.148 Uiso 1 1 calc R U . . .
H4S3 H 0.2876 0.3984 0.1594 0.148 Uiso 1 1 calc R U . . .
N1S N 0.1434(3) 0.4049(3) 0.0397(3) 0.1405(15) Uani 1 1 d . . . . .
C1S C 0.0723(3) 0.4365(2) 0.0777(2) 0.0777(8) Uani 1 1 d . . . . .
C2S C -0.0161(4) 0.4728(4) 0.12292(19) 0.1235(16) Uani 1 1 d . . . . .
H2S1 H -0.0829 0.4741 0.1011 0.185 Uiso 1 1 calc R U . . .
H2S2 H -0.0039 0.5460 0.1313 0.185 Uiso 1 1 calc R U . . .
H2S3 H -0.0238 0.4239 0.1683 0.185 Uiso 1 1 calc R U . . .
S1B S 0.00810(3) 0.79995(4) 0.00296(2) 0.03075(10) Uani 1 1 d . . . . .
O1B O -0.18116(8) 0.66348(8) 0.41026(5) 0.0232(2) Uani 1 1 d . . . . .
O2B O -0.13975(9) 0.73531(10) 0.50168(6) 0.0334(3) Uani 1 1 d . . . . .
O3B O -0.31309(9) 0.59946(8) 0.34608(6) 0.0253(2) Uani 1 1 d . . . . .
O4B O -0.47324(10) 0.53028(10) 0.39465(7) 0.0358(3) Uani 1 1 d . . . . .
O5B O 0.32302(9) 0.89996(8) -0.38730(5) 0.0243(2) Uani 1 1 d . . . . .
O6B O 0.50014(10) 0.90968(11) -0.43080(7) 0.0433(3) Uani 1 1 d . . . . .
O7B O 0.15546(8) 0.80997(9) -0.38651(6) 0.0256(2) Uani 1 1 d . . . . .
O8B O 0.11264(10) 0.70796(11) -0.46330(6) 0.0371(3) Uani 1 1 d . . . . .
N1B N -0.33946(10) 0.77514(10) 0.38504(7) 0.0210(3) Uani 1 1 d . . . . .
N2B N 0.31615(10) 0.70559(9) -0.34941(6) 0.0177(2) Uani 1 1 d . . . . .
C1B C 0.02455(13) 0.84594(13) 0.08078(8) 0.0250(3) Uani 1 1 d . . . . .
C2B C 0.10870(15) 0.91356(14) 0.06850(9) 0.0337(4) Uani 1 1 d . . . . .
H2BA H 0.1310 0.9478 0.1044 0.040 Uiso 1 1 calc R U . . .
C3B C 0.15984(15) 0.92802(14) -0.00298(9) 0.0330(4) Uani 1 1 d . . . . .
H3BA H 0.2205 0.9721 -0.0195 0.040 Uiso 1 1 calc R U . . .
C4B C 0.11404(13) 0.87306(13) -0.04572(8) 0.0256(3) Uani 1 1 d . . . . .
C5B C -0.04619(13) 0.80989(12) 0.14727(8) 0.0235(3) Uani 1 1 d . . . . .
C6B C -0.03891(13) 0.85290(13) 0.20907(8) 0.0260(3) Uani 1 1 d . . . . .
H6BA H 0.0105 0.9081 0.2077 0.031 Uiso 1 1 calc R U . . .
C7B C -0.10294(13) 0.81583(13) 0.27223(8) 0.0252(3) Uani 1 1 d . . . . .
H7BA H -0.0963 0.8463 0.3135 0.030 Uiso 1 1 calc R U . . .
C8B C -0.17728(12) 0.73487(12) 0.27733(8) 0.0218(3) Uani 1 1 d . . . . .
C9B C -0.18480(14) 0.69360(14) 0.21513(9) 0.0306(4) Uani 1 1 d . . . . .
H9BA H -0.2347 0.6389 0.2164 0.037 Uiso 1 1 calc R U . . .
C10B C -0.12131(15) 0.73041(14) 0.15154(9) 0.0325(4) Uani 1 1 d . . . . .
H10B H -0.1290 0.7010 0.1100 0.039 Uiso 1 1 calc R U . . .
C11B C -0.19356(12) 0.73676(12) 0.45445(8) 0.0228(3) Uani 1 1 d . . . . .
C12B C -0.28276(13) 0.82074(12) 0.43602(8) 0.0240(3) Uani 1 1 d . . . . .
H12C H -0.3341 0.8325 0.4791 0.029 Uiso 1 1 calc R U . . .
H12D H -0.2513 0.8906 0.4138 0.029 Uiso 1 1 calc R U . . .
C13B C -0.40964(13) 0.60097(12) 0.38677(8) 0.0247(3) Uani 1 1 d . . . . .
C14B C -0.42608(13) 0.70060(13) 0.42247(9) 0.0264(3) Uani 1 1 d . . . . .
H14C H -0.4997 0.7352 0.4182 0.032 Uiso 1 1 calc R U . . .
H14D H -0.4186 0.6819 0.4735 0.032 Uiso 1 1 calc R U . . .
C15B C -0.38507(15) 0.86020(14) 0.33282(10) 0.0349(4) Uani 1 1 d . . . . .
H15D H -0.4213 0.8260 0.3007 0.052 Uiso 1 1 calc R U . . .
H15E H -0.4382 0.9075 0.3581 0.052 Uiso 1 1 calc R U . . .
H15F H -0.3258 0.9032 0.3052 0.052 Uiso 1 1 calc R U . . .
C16B C 0.14390(13) 0.86717(12) -0.12201(8) 0.0248(3) Uani 1 1 d . . . . .
C17B C 0.24507(14) 0.89955(13) -0.15801(8) 0.0276(3) Uani 1 1 d . . . . .
H17B H 0.2945 0.9290 -0.1336 0.033 Uiso 1 1 calc R U . . .
C18B C 0.27419(13) 0.88909(12) -0.22908(8) 0.0262(3) Uani 1 1 d . . . . .
H18B H 0.3437 0.9117 -0.2525 0.031 Uiso 1 1 calc R U . . .
C19B C 0.20464(13) 0.84636(12) -0.26754(8) 0.0226(3) Uani 1 1 d . . . . .
C20B C 0.10345(13) 0.81526(15) -0.23118(9) 0.0311(4) Uani 1 1 d . . . . .
H20B H 0.0538 0.7863 -0.2556 0.037 Uiso 1 1 calc R U . . .
C21B C 0.07350(14) 0.82572(15) -0.16003(9) 0.0324(4) Uani 1 1 d . . . . .
H21B H 0.0036 0.8042 -0.1368 0.039 Uiso 1 1 calc R U . . .
C22B C 0.42348(13) 0.85787(13) -0.40164(8) 0.0262(3) Uani 1 1 d . . . . .
C23B C 0.43033(12) 0.73853(13) -0.37310(9) 0.0264(3) Uani 1 1 d . . . . .
H23C H 0.4663 0.6969 -0.4106 0.032 Uiso 1 1 calc R U . . .
H23D H 0.4730 0.7251 -0.3327 0.032 Uiso 1 1 calc R U . . .
C24B C 0.17112(13) 0.72601(13) -0.42215(8) 0.0243(3) Uani 1 1 d . . . . .
C25B C 0.26950(13) 0.65669(12) -0.40406(8) 0.0225(3) Uani 1 1 d . . . . .
H25C H 0.3242 0.6546 -0.4470 0.027 Uiso 1 1 calc R U . . .
H25D H 0.2486 0.5818 -0.3849 0.027 Uiso 1 1 calc R U . . .
C26B C 0.30858(13) 0.63014(12) -0.28039(8) 0.0228(3) Uani 1 1 d . . . . .
H26D H 0.2329 0.6093 -0.2656 0.034 Uiso 1 1 calc R U . . .
H26E H 0.3561 0.5652 -0.2864 0.034 Uiso 1 1 calc R U . . .
H26F H 0.3319 0.6665 -0.2440 0.034 Uiso 1 1 calc R U . . .
B1B B -0.24699(14) 0.69017(13) 0.35049(9) 0.0201(3) Uani 1 1 d . . . . .
B2B B 0.24406(14) 0.82234(13) -0.34620(9) 0.0203(3) Uani 1 1 d . . . . .
C8S C 0.3012(3) 0.6232(3) -0.0392(2) 0.0978(11) Uani 0.721(4) 1 d . . P A 1
H8S1 H 0.3203 0.6940 -0.0664 0.147 Uiso 0.721(4) 1 calc R U P A 1
H8S2 H 0.3549 0.5988 -0.0068 0.147 Uiso 0.721(4) 1 calc R U P A 1
H8S3 H 0.2284 0.6294 -0.0118 0.147 Uiso 0.721(4) 1 calc R U P A 1
N4S N 0.3019(3) 0.4935(3) -0.12716(16) 0.0769(11) Uani 0.721(4) 1 d . . P A 1
C6S C 0.3013(3) 0.5487(2) -0.08568(17) 0.0516(8) Uani 0.721(4) 1 d . . P A 1
C7S C 0.3012(3) 0.6232(3) -0.0392(2) 0.0978(11) Uani 0.279(4) 1 d . . P A 2
H7S1 H 0.2540 0.5964 0.0047 0.147 Uiso 0.279(4) 1 calc R U P A 2
H7S2 H 0.2622 0.6238 -0.0800 0.147 Uiso 0.279(4) 1 calc R U P A 2
H7S3 H 0.3213 0.6969 -0.0373 0.147 Uiso 0.279(4) 1 calc R U P A 2
N3S N 0.4587(9) 0.5000(9) -0.0326(6) 0.111(4) Uani 0.279(4) 1 d . . P A 2
C5S C 0.3905(9) 0.5593(8) -0.0461(5) 0.070(3) Uani 0.279(4) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A C1A 1.7267(16) . ?
S1A C4A 1.7355(16) . ?
O1A C11A 1.3300(18) . ?
O1A B1A 1.4800(19) . ?
O2A C11A 1.2005(18) . ?
O3A C13A 1.3204(18) . ?
O3A B1A 1.4740(19) . ?
O4A C13A 1.2057(19) . ?
O5A C22A 1.318(2) . ?
O5A B2A 1.491(2) . ?
O6A C22A 1.2036(19) . ?
O7A C24A 1.330(2) . ?
O7A B2A 1.464(2) . ?
O8A C24A 1.202(2) . ?
N1A C12A 1.4882(19) . ?
N1A C15A 1.4968(18) . ?
N1A C14A 1.5011(18) . ?
N1A B1A 1.6652(19) . ?
N2A C23A 1.4803(19) . ?
N2A C26A 1.4912(19) . ?
N2A C25A 1.4986(19) . ?
N2A B2A 1.645(2) . ?
C1A C2A 1.357(2) . ?
C1A C5A 1.477(2) . ?
C2A C3A 1.409(2) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.356(2) . ?
C3A H3AA 0.9500 . ?
C4A C16A 1.469(2) . ?
C5A C10A 1.385(2) . ?
C5A C6A 1.397(2) . ?
C6A C7A 1.385(2) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.393(2) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.395(2) . ?
C8A B1A 1.585(2) . ?
C9A C10A 1.390(2) . ?
C9A H9AA 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.518(2) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.504(2) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C21A 1.389(2) . ?
C16A C17A 1.398(2) . ?
C17A C18A 1.381(2) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.392(2) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.398(2) . ?
C19A B2A 1.583(2) . ?
C20A C21A 1.389(2) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.516(2) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.513(2) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
N2S C3S 1.121(3) . ?
C3S C4S 1.438(4) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N1S C1S 1.148(5) . ?
C1S C2S 1.390(5) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
S1B C4B 1.7237(16) . ?
S1B C1B 1.7301(15) . ?
O1B C11B 1.3317(19) . ?
O1B B1B 1.4900(19) . ?
O2B C11B 1.2020(19) . ?
O3B C13B 1.3288(19) . ?
O3B B1B 1.466(2) . ?
O4B C13B 1.2033(19) . ?
O5B C22B 1.324(2) . ?
O5B B2B 1.4792(19) . ?
O6B C22B 1.205(2) . ?
O7B C24B 1.3303(19) . ?
O7B B2B 1.465(2) . ?
O8B C24B 1.2057(19) . ?
N1B C15B 1.487(2) . ?
N1B C12B 1.4899(19) . ?
N1B C14B 1.4969(19) . ?
N1B B1B 1.645(2) . ?
N2B C23B 1.4866(19) . ?
N2B C26B 1.4983(18) . ?
N2B C25B 1.4994(18) . ?
N2B B2B 1.662(2) . ?
C1B C2B 1.359(2) . ?
C1B C5B 1.466(2) . ?
C2B C3B 1.415(2) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.358(2) . ?
C3B H3BA 0.9500 . ?
C4B C16B 1.471(2) . ?
C5B C10B 1.395(2) . ?
C5B C6B 1.397(2) . ?
C6B C7B 1.381(2) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.400(2) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.394(2) . ?
C8B B1B 1.580(2) . ?
C9B C10B 1.384(2) . ?
C9B H9BA 0.9500 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.512(2) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.503(2) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C21B 1.392(2) . ?
C16B C17B 1.393(2) . ?
C17B C18B 1.385(2) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.399(2) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.391(2) . ?
C19B B2B 1.588(2) . ?
C20B C21B 1.388(2) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.509(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.497(2) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C8S C6S 1.389(4) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
N4S C6S 1.134(4) . ?
C7S C5S 1.320(11) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
N3S C5S 1.117(13) . ?
N3S N3S 1.73(3) 2_665 ?

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
C1A S1A C4A 92.65(8) . . ?
C11A O1A B1A 115.04(11) . . ?
C13A O3A B1A 113.85(11) . . ?
C22A O5A B2A 113.34(12) . . ?
C24A O7A B2A 112.43(12) . . ?
C12A N1A C15A 112.01(11) . . ?
C12A N1A C14A 111.37(11) . . ?
C15A N1A C14A 110.81(11) . . ?
C12A N1A B1A 104.29(11) . . ?
C15A N1A B1A 114.58(11) . . ?
C14A N1A B1A 103.35(10) . . ?
C23A N2A C26A 112.96(12) . . ?
C23A N2A C25A 112.64(11) . . ?
C26A N2A C25A 110.74(12) . . ?
C23A N2A B2A 103.50(11) . . ?
C26A N2A B2A 114.94(12) . . ?
C25A N2A B2A 101.37(11) . . ?
C2A C1A C5A 127.07(15) . . ?
C2A C1A S1A 110.01(12) . . ?
C5A C1A S1A 122.84(12) . . ?
C1A C2A C3A 113.73(16) . . ?
C1A C2A H2AA 123.1 . . ?
C3A C2A H2AA 123.1 . . ?
C4A C3A C2A 113.89(16) . . ?
C4A C3A H3AA 123.1 . . ?
C2A C3A H3AA 123.1 . . ?
C3A C4A C16A 126.96(15) . . ?
C3A C4A S1A 109.69(12) . . ?
C16A C4A S1A 123.21(13) . . ?
C10A C5A C6A 118.13(14) . . ?
C10A C5A C1A 123.37(14) . . ?
C6A C5A C1A 118.50(14) . . ?
C7A C6A C5A 120.58(15) . . ?
C7A C6A H6AA 119.7 . . ?
C5A C6A H6AA 119.7 . . ?
C6A C7A C8A 122.15(15) . . ?
C6A C7A H7AA 118.9 . . ?
C8A C7A H7AA 118.9 . . ?
C7A C8A C9A 116.36(13) . . ?
C7A C8A B1A 121.45(13) . . ?
C9A C8A B1A 122.15(14) . . ?
C10A C9A C8A 122.18(15) . . ?
C10A C9A H9AA 118.9 . . ?
C8A C9A H9AA 118.9 . . ?
C5A C10A C9A 120.58(15) . . ?
C5A C10A H10A 119.7 . . ?
C9A C10A H10A 119.7 . . ?
O2A C11A O1A 124.10(13) . . ?
O2A C11A C12A 125.83(14) . . ?
O1A C11A C12A 110.04(12) . . ?
N1A C12A C11A 104.83(11) . . ?
N1A C12A H12A 110.8 . . ?
C11A C12A H12A 110.8 . . ?
N1A C12A H12B 110.8 . . ?
C11A C12A H12B 110.8 . . ?
H12A C12A H12B 108.9 . . ?
O4A C13A O3A 123.85(14) . . ?
O4A C13A C14A 124.33(14) . . ?
O3A C13A C14A 111.81(12) . . ?
N1A C14A C13A 106.96(11) . . ?
N1A C14A H14A 110.3 . . ?
C13A C14A H14A 110.3 . . ?
N1A C14A H14B 110.3 . . ?
C13A C14A H14B 110.3 . . ?
H14A C14A H14B 108.6 . . ?
N1A C15A H15A 109.5 . . ?
N1A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N1A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C21A C16A C17A 117.46(14) . . ?
C21A C16A C4A 123.57(15) . . ?
C17A C16A C4A 118.90(15) . . ?
C18A C17A C16A 121.12(16) . . ?
C18A C17A H17A 119.4 . . ?
C16A C17A H17A 119.4 . . ?
C17A C18A C19A 122.01(16) . . ?
C17A C18A H18A 119.0 . . ?
C19A C18A H18A 119.0 . . ?
C18A C19A C20A 116.54(14) . . ?
C18A C19A B2A 119.77(14) . . ?
C20A C19A B2A 123.51(15) . . ?
C21A C20A C19A 121.78(16) . . ?
C21A C20A H20A 119.1 . . ?
C19A C20A H20A 119.1 . . ?
C20A C21A C16A 121.05(15) . . ?
C20A C21A H21A 119.5 . . ?
C16A C21A H21A 119.5 . . ?
O6A C22A O5A 124.23(15) . . ?
O6A C22A C23A 124.88(15) . . ?
O5A C22A C23A 110.89(13) . . ?
N2A C23A C22A 103.99(12) . . ?
N2A C23A H23A 111.0 . . ?
C22A C23A H23A 111.0 . . ?
N2A C23A H23B 111.0 . . ?
C22A C23A H23B 111.0 . . ?
H23A C23A H23B 109.0 . . ?
O8A C24A O7A 123.52(16) . . ?
O8A C24A C25A 125.53(15) . . ?
O7A C24A C25A 110.94(13) . . ?
N2A C25A C24A 105.49(12) . . ?
N2A C25A H25A 110.6 . . ?
C24A C25A H25A 110.6 . . ?
N2A C25A H25B 110.6 . . ?
C24A C25A H25B 110.6 . . ?
H25A C25A H25B 108.8 . . ?
N2A C26A H26A 109.5 . . ?
N2A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
N2A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O3A B1A O1A 109.92(12) . . ?
O3A B1A C8A 112.23(12) . . ?
O1A B1A C8A 114.98(13) . . ?
O3A B1A N1A 101.93(11) . . ?
O1A B1A N1A 100.29(11) . . ?
C8A B1A N1A 116.18(11) . . ?
O7A B2A O5A 110.86(13) . . ?
O7A B2A C19A 114.26(13) . . ?
O5A B2A C19A 112.21(13) . . ?
O7A B2A N2A 101.96(12) . . ?
O5A B2A N2A 98.37(11) . . ?
C19A B2A N2A 117.74(12) . . ?
N2S C3S C4S 178.7(3) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N1S C1S C2S 178.1(4) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C4B S1B C1B 92.79(8) . . ?
C11B O1B B1B 113.81(11) . . ?
C13B O3B B1B 113.16(12) . . ?
C22B O5B B2B 114.41(11) . . ?
C24B O7B B2B 114.10(12) . . ?
C15B N1B C12B 112.82(12) . . ?
C15B N1B C14B 110.67(13) . . ?
C12B N1B C14B 111.88(12) . . ?
C15B N1B B1B 115.20(12) . . ?
C12B N1B B1B 103.84(11) . . ?
C14B N1B B1B 101.81(11) . . ?
C23B N2B C26B 110.61(11) . . ?
C23B N2B C25B 113.15(11) . . ?
C26B N2B C25B 110.67(11) . . ?
C23B N2B B2B 103.95(11) . . ?
C26B N2B B2B 114.83(11) . . ?
C25B N2B B2B 103.37(11) . . ?
C2B C1B C5B 129.49(15) . . ?
C2B C1B S1B 110.01(12) . . ?
C5B C1B S1B 120.50(12) . . ?
C1B C2B C3B 113.39(15) . . ?
C1B C2B H2BA 123.3 . . ?
C3B C2B H2BA 123.3 . . ?
C4B C3B C2B 113.71(15) . . ?
C4B C3B H3BA 123.1 . . ?
C2B C3B H3BA 123.1 . . ?
C3B C4B C16B 129.84(15) . . ?
C3B C4B S1B 110.09(12) . . ?
C16B C4B S1B 120.06(12) . . ?
C10B C5B C6B 117.74(14) . . ?
C10B C5B C1B 121.46(14) . . ?
C6B C5B C1B 120.79(14) . . ?
C7B C6B C5B 120.57(14) . . ?
C7B C6B H6BA 119.7 . . ?
C5B C6B H6BA 119.7 . . ?
C6B C7B C8B 122.12(14) . . ?
C6B C7B H7BA 118.9 . . ?
C8B C7B H7BA 118.9 . . ?
C9B C8B C7B 116.76(14) . . ?
C9B C8B B1B 121.59(14) . . ?
C7B C8B B1B 121.63(13) . . ?
C10B C9B C8B 121.59(15) . . ?
C10B C9B H9BA 119.2 . . ?
C8B C9B H9BA 119.2 . . ?
C9B C10B C5B 121.20(15) . . ?
C9B C10B H10B 119.4 . . ?
C5B C10B H10B 119.4 . . ?
O2B C11B O1B 123.76(15) . . ?
O2B C11B C12B 125.72(15) . . ?
O1B C11B C12B 110.52(12) . . ?
N1B C12B C11B 105.06(12) . . ?
N1B C12B H12C 110.7 . . ?
C11B C12B H12C 110.7 . . ?
N1B C12B H12D 110.7 . . ?
C11B C12B H12D 110.7 . . ?
H12C C12B H12D 108.8 . . ?
O4B C13B O3B 123.86(15) . . ?
O4B C13B C14B 125.36(15) . . ?
O3B C13B C14B 110.76(13) . . ?
N1B C14B C13B 106.08(12) . . ?
N1B C14B H14C 110.5 . . ?
C13B C14B H14C 110.5 . . ?
N1B C14B H14D 110.5 . . ?
C13B C14B H14D 110.5 . . ?
H14C C14B H14D 108.7 . . ?
N1B C15B H15D 109.5 . . ?
N1B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N1B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C21B C16B C17B 117.82(14) . . ?
C21B C16B C4B 121.13(15) . . ?
C17B C16B C4B 121.01(15) . . ?
C18B C17B C16B 120.48(15) . . ?
C18B C17B H17B 119.8 . . ?
C16B C17B H17B 119.8 . . ?
C17B C18B C19B 122.16(15) . . ?
C17B C18B H18B 118.9 . . ?
C19B C18B H18B 118.9 . . ?
C20B C19B C18B 116.81(14) . . ?
C20B C19B B2B 121.28(14) . . ?
C18B C19B B2B 121.57(14) . . ?
C21B C20B C19B 121.41(16) . . ?
C21B C20B H20B 119.3 . . ?
C19B C20B H20B 119.3 . . ?
C20B C21B C16B 121.31(15) . . ?
C20B C21B H21B 119.3 . . ?
C16B C21B H21B 119.3 . . ?
O6B C22B O5B 124.02(15) . . ?
O6B C22B C23B 124.67(15) . . ?
O5B C22B C23B 111.23(12) . . ?
N2B C23B C22B 106.59(12) . . ?
N2B C23B H23C 110.4 . . ?
C22B C23B H23C 110.4 . . ?
N2B C23B H23D 110.4 . . ?
C22B C23B H23D 110.4 . . ?
H23C C23B H23D 108.6 . . ?
O8B C24B O7B 124.01(15) . . ?
O8B C24B C25B 124.56(15) . . ?
O7B C24B C25B 111.43(13) . . ?
C24B C25B N2B 107.33(12) . . ?
C24B C25B H25C 110.2 . . ?
N2B C25B H25C 110.2 . . ?
C24B C25B H25D 110.2 . . ?
N2B C25B H25D 110.2 . . ?
H25C C25B H25D 108.5 . . ?
N2B C26B H26D 109.5 . . ?
N2B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N2B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
O3B B1B O1B 111.05(12) . . ?
O3B B1B C8B 113.39(12) . . ?
O1B B1B C8B 113.45(13) . . ?
O3B B1B N1B 101.83(12) . . ?
O1B B1B N1B 99.27(11) . . ?
C8B B1B N1B 116.51(12) . . ?
O7B B2B O5B 111.11(12) . . ?
O7B B2B C19B 114.56(13) . . ?
O5B B2B C19B 113.13(13) . . ?
O7B B2B N2B 102.24(11) . . ?
O5B B2B N2B 101.23(11) . . ?
C19B B2B N2B 113.28(12) . . ?
C6S C8S H8S1 109.5 . . ?
C6S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C6S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N4S C6S C8S 175.5(4) . . ?
C5S C7S H7S1 109.5 . . ?
C5S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C5S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C5S N3S N3S 127.9(15) . 2_665 ?
N3S C5S C7S 161.2(12) . . ?

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
C4A S1A C1A C2A -1.23(14) . . . . ?
C4A S1A C1A C5A 175.71(14) . . . . ?
C5A C1A C2A C3A -176.38(17) . . . . ?
S1A C1A C2A C3A 0.4(2) . . . . ?
C1A C2A C3A C4A 1.0(3) . . . . ?
C2A C3A C4A C16A 173.70(17) . . . . ?
C2A C3A C4A S1A -1.9(2) . . . . ?
C1A S1A C4A C3A 1.77(15) . . . . ?
C1A S1A C4A C16A -174.01(14) . . . . ?
C2A C1A C5A C10A -151.42(18) . . . . ?
S1A C1A C5A C10A 32.2(2) . . . . ?
C2A C1A C5A C6A 28.6(3) . . . . ?
S1A C1A C5A C6A -147.80(13) . . . . ?
C10A C5A C6A C7A 0.6(2) . . . . ?
C1A C5A C6A C7A -179.46(15) . . . . ?
C5A C6A C7A C8A -1.6(3) . . . . ?
C6A C7A C8A C9A 1.4(2) . . . . ?
C6A C7A C8A B1A -176.43(15) . . . . ?
C7A C8A C9A C10A -0.3(2) . . . . ?
B1A C8A C9A C10A 177.54(14) . . . . ?
C6A C5A C10A C9A 0.6(2) . . . . ?
C1A C5A C10A C9A -179.44(15) . . . . ?
C8A C9A C10A C5A -0.7(3) . . . . ?
B1A O1A C11A O2A 170.78(14) . . . . ?
B1A O1A C11A C12A -11.04(17) . . . . ?
C15A N1A C12A C11A -147.31(12) . . . . ?
C14A N1A C12A C11A 87.97(14) . . . . ?
B1A N1A C12A C11A -22.85(14) . . . . ?
O2A C11A C12A N1A -159.66(14) . . . . ?
O1A C11A C12A N1A 22.19(16) . . . . ?
B1A O3A C13A O4A -171.74(14) . . . . ?
B1A O3A C13A C14A 9.55(17) . . . . ?
C12A N1A C14A C13A -120.20(13) . . . . ?
C15A N1A C14A C13A 114.42(13) . . . . ?
B1A N1A C14A C13A -8.78(14) . . . . ?
O4A C13A C14A N1A -178.11(14) . . . . ?
O3A C13A C14A N1A 0.59(16) . . . . ?
C3A C4A C16A C21A 172.68(19) . . . . ?
S1A C4A C16A C21A -12.3(2) . . . . ?
C3A C4A C16A C17A -10.6(3) . . . . ?
S1A C4A C16A C17A 164.42(14) . . . . ?
C21A C16A C17A C18A 1.9(3) . . . . ?
C4A C16A C17A C18A -175.03(17) . . . . ?
C16A C17A C18A C19A -0.1(3) . . . . ?
C17A C18A C19A C20A -1.6(3) . . . . ?
C17A C18A C19A B2A 173.77(16) . . . . ?
C18A C19A C20A C21A 1.6(2) . . . . ?
B2A C19A C20A C21A -173.58(16) . . . . ?
C19A C20A C21A C16A 0.1(3) . . . . ?
C17A C16A C21A C20A -1.9(3) . . . . ?
C4A C16A C21A C20A 174.87(16) . . . . ?
B2A O5A C22A O6A -172.15(14) . . . . ?
B2A O5A C22A C23A 7.67(17) . . . . ?
C26A N2A C23A C22A -152.19(12) . . . . ?
C25A N2A C23A C22A 81.40(14) . . . . ?
B2A N2A C23A C22A -27.25(14) . . . . ?
O6A C22A C23A N2A -166.00(14) . . . . ?
O5A C22A C23A N2A 14.18(16) . . . . ?
B2A O7A C24A O8A -173.51(18) . . . . ?
B2A O7A C24A C25A 5.78(19) . . . . ?
C23A N2A C25A C24A -134.21(13) . . . . ?
C26A N2A C25A C24A 98.20(14) . . . . ?
B2A N2A C25A C24A -24.21(15) . . . . ?
O8A C24A C25A N2A -167.10(18) . . . . ?
O7A C24A C25A N2A 13.63(18) . . . . ?
C13A O3A B1A O1A 91.41(14) . . . . ?
C13A O3A B1A C8A -139.29(13) . . . . ?
C13A O3A B1A N1A -14.30(15) . . . . ?
C11A O1A B1A O3A -110.47(13) . . . . ?
C11A O1A B1A C8A 121.74(13) . . . . ?
C11A O1A B1A N1A -3.66(15) . . . . ?
C7A C8A B1A O3A -170.31(13) . . . . ?
C9A C8A B1A O3A 12.0(2) . . . . ?
C7A C8A B1A O1A -43.70(19) . . . . ?
C9A C8A B1A O1A 138.62(14) . . . . ?
C7A C8A B1A N1A 72.96(18) . . . . ?
C9A C8A B1A N1A -104.73(16) . . . . ?
C12A N1A B1A O3A 129.90(11) . . . . ?
C15A N1A B1A O3A -107.31(13) . . . . ?
C14A N1A B1A O3A 13.36(13) . . . . ?
C12A N1A B1A O1A 16.81(13) . . . . ?
C15A N1A B1A O1A 139.60(12) . . . . ?
C14A N1A B1A O1A -99.74(12) . . . . ?
C12A N1A B1A C8A -107.77(14) . . . . ?
C15A N1A B1A C8A 15.02(18) . . . . ?
C14A N1A B1A C8A 135.69(13) . . . . ?
C24A O7A B2A O5A 83.18(16) . . . . ?
C24A O7A B2A C19A -148.83(14) . . . . ?
C24A O7A B2A N2A -20.71(17) . . . . ?
C22A O5A B2A O7A -129.76(13) . . . . ?
C22A O5A B2A C19A 101.14(14) . . . . ?
C22A O5A B2A N2A -23.49(15) . . . . ?
C18A C19A B2A O7A -147.83(15) . . . . ?
C20A C19A B2A O7A 27.2(2) . . . . ?
C18A C19A B2A O5A -20.5(2) . . . . ?
C20A C19A B2A O5A 154.50(15) . . . . ?
C18A C19A B2A N2A 92.57(19) . . . . ?
C20A C19A B2A N2A -92.40(19) . . . . ?
C23A N2A B2A O7A 143.93(12) . . . . ?
C26A N2A B2A O7A -92.42(14) . . . . ?
C25A N2A B2A O7A 27.04(14) . . . . ?
C23A N2A B2A O5A 30.40(13) . . . . ?
C26A N2A B2A O5A 154.05(12) . . . . ?
C25A N2A B2A O5A -86.48(12) . . . . ?
C23A N2A B2A C19A -90.20(16) . . . . ?
C26A N2A B2A C19A 33.45(19) . . . . ?
C25A N2A B2A C19A 152.92(14) . . . . ?
C4B S1B C1B C2B -0.46(14) . . . . ?
C4B S1B C1B C5B -179.59(13) . . . . ?
C5B C1B C2B C3B 178.84(16) . . . . ?
S1B C1B C2B C3B -0.2(2) . . . . ?
C1B C2B C3B C4B 1.0(2) . . . . ?
C2B C3B C4B C16B -179.67(16) . . . . ?
C2B C3B C4B S1B -1.3(2) . . . . ?
C1B S1B C4B C3B 1.00(14) . . . . ?
C1B S1B C4B C16B 179.56(13) . . . . ?
C2B C1B C5B C10B -172.82(18) . . . . ?
S1B C1B C5B C10B 6.1(2) . . . . ?
C2B C1B C5B C6B 5.9(3) . . . . ?
S1B C1B C5B C6B -175.12(12) . . . . ?
C10B C5B C6B C7B 1.2(2) . . . . ?
C1B C5B C6B C7B -177.63(15) . . . . ?
C5B C6B C7B C8B -0.2(2) . . . . ?
C6B C7B C8B C9B -0.6(2) . . . . ?
C6B C7B C8B B1B 177.75(15) . . . . ?
C7B C8B C9B C10B 0.4(3) . . . . ?
B1B C8B C9B C10B -177.98(16) . . . . ?
C8B C9B C10B C5B 0.6(3) . . . . ?
C6B C5B C10B C9B -1.4(3) . . . . ?
C1B C5B C10B C9B 177.39(16) . . . . ?
B1B O1B C11B O2B -172.47(14) . . . . ?
B1B O1B C11B C12B 6.92(16) . . . . ?
C15B N1B C12B C11B -149.15(13) . . . . ?
C14B N1B C12B C11B 85.28(14) . . . . ?
B1B N1B C12B C11B -23.75(14) . . . . ?
O2B C11B C12B N1B -168.42(14) . . . . ?
O1B C11B C12B N1B 12.20(15) . . . . ?
B1B O3B C13B O4B -174.80(15) . . . . ?
B1B O3B C13B C14B 3.63(17) . . . . ?
C15B N1B C14B C13B 100.30(14) . . . . ?
C12B N1B C14B C13B -132.96(13) . . . . ?
B1B N1B C14B C13B -22.64(15) . . . . ?
O4B C13B C14B N1B -167.84(15) . . . . ?
O3B C13B C14B N1B 13.75(17) . . . . ?
C3B C4B C16B C21B -165.97(18) . . . . ?
S1B C4B C16B C21B 15.8(2) . . . . ?
C3B C4B C16B C17B 16.2(3) . . . . ?
S1B C4B C16B C17B -162.04(13) . . . . ?
C21B C16B C17B C18B -0.8(2) . . . . ?
C4B C16B C17B C18B 177.09(15) . . . . ?
C16B C17B C18B C19B 0.1(2) . . . . ?
C17B C18B C19B C20B 0.5(2) . . . . ?
C17B C18B C19B B2B -172.89(14) . . . . ?
C18B C19B C20B C21B -0.4(2) . . . . ?
B2B C19B C20B C21B 173.08(15) . . . . ?
C19B C20B C21B C16B -0.4(3) . . . . ?
C17B C16B C21B C20B 1.0(3) . . . . ?
C4B C16B C21B C20B -176.92(16) . . . . ?
B2B O5B C22B O6B -175.42(15) . . . . ?
B2B O5B C22B C23B 1.37(18) . . . . ?
C26B N2B C23B C22B -138.73(12) . . . . ?
C25B N2B C23B C22B 96.47(14) . . . . ?
B2B N2B C23B C22B -14.96(15) . . . . ?
O6B C22B C23B N2B -173.57(15) . . . . ?
O5B C22B C23B N2B 9.66(17) . . . . ?
B2B O7B C24B O8B -173.08(15) . . . . ?
B2B O7B C24B C25B 7.49(17) . . . . ?
O8B C24B C25B N2B -178.12(14) . . . . ?
O7B C24B C25B N2B 1.30(16) . . . . ?
C23B N2B C25B C24B -119.82(13) . . . . ?
C26B N2B C25B C24B 115.40(13) . . . . ?
B2B N2B C25B C24B -8.04(14) . . . . ?
C13B O3B B1B O1B 87.31(15) . . . . ?
C13B O3B B1B C8B -143.56(13) . . . . ?
C13B O3B B1B N1B -17.57(15) . . . . ?
C11B O1B B1B O3B -127.34(13) . . . . ?
C11B O1B B1B C8B 103.56(14) . . . . ?
C11B O1B B1B N1B -20.76(15) . . . . ?
C9B C8B B1B O3B 3.2(2) . . . . ?
C7B C8B B1B O3B -175.09(13) . . . . ?
C9B C8B B1B O1B 131.10(15) . . . . ?
C7B C8B B1B O1B -47.20(19) . . . . ?
C9B C8B B1B N1B -114.53(16) . . . . ?
C7B C8B B1B N1B 67.17(19) . . . . ?
C15B N1B B1B O3B -95.68(14) . . . . ?
C12B N1B B1B O3B 140.45(11) . . . . ?
C14B N1B B1B O3B 24.11(14) . . . . ?
C15B N1B B1B O1B 150.36(12) . . . . ?
C12B N1B B1B O1B 26.49(13) . . . . ?
C14B N1B B1B O1B -89.85(12) . . . . ?
C15B N1B B1B C8B 28.22(19) . . . . ?
C12B N1B B1B C8B -95.65(14) . . . . ?
C14B N1B B1B C8B 148.01(13) . . . . ?
C24B O7B B2B O5B 95.35(14) . . . . ?
C24B O7B B2B C19B -134.90(13) . . . . ?
C24B O7B B2B N2B -11.95(15) . . . . ?
C22B O5B B2B O7B -118.37(14) . . . . ?
C22B O5B B2B C19B 111.13(14) . . . . ?
C22B O5B B2B N2B -10.40(15) . . . . ?
C20B C19B B2B O7B 24.7(2) . . . . ?
C18B C19B B2B O7B -162.20(13) . . . . ?
C20B C19B B2B O5B 153.42(14) . . . . ?
C18B C19B B2B O5B -33.46(19) . . . . ?
C20B C19B B2B N2B -92.10(17) . . . . ?
C18B C19B B2B N2B 81.02(17) . . . . ?
C23B N2B B2B O7B 130.01(12) . . . . ?
C26B N2B B2B O7B -109.02(13) . . . . ?
C25B N2B B2B O7B 11.63(13) . . . . ?
C23B N2B B2B O5B 15.25(14) . . . . ?
C26B N2B B2B O5B 136.22(12) . . . . ?
C25B N2B B2B O5B -103.14(12) . . . . ?
C23B N2B B2B C19B -106.18(14) . . . . ?
C26B N2B B2B C19B 14.79(17) . . . . ?
C25B N2B B2B C19B 135.44(13) . . . . ?
N3S N3S C5S C7S -48(5) 2_665 . . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.042

_shelxl_version_number           2014/6

