# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_150603_pyn_1
_database_code_depnum_ccdc_archive 'CCDC 1829932'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_audit_creation_date             2015-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C6 H30 B22 N2 Na O4), 2(C8 H20 N)'
_chemical_formula_sum            'C28 H100 B44 N6 Na2 O8'
_chemical_formula_weight         1170.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 B2 O8 B1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0010 0.0010 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.6610(3)
_cell_length_b                   14.6847(11)
_cell_length_c                   30.005(2)
_cell_angle_alpha                88.511(6)
_cell_angle_beta                 89.235(4)
_cell_angle_gamma                85.054(5)
_cell_volume                     3361.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5385
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.4816
_cell_measurement_theta_min      2.7798
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22672
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.79
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0067563000
_diffrn_orient_matrix_UB_12      -0.0415150000
_diffrn_orient_matrix_UB_13      0.0122542000
_diffrn_orient_matrix_UB_21      -0.0029565000
_diffrn_orient_matrix_UB_22      -0.0237624000
_diffrn_orient_matrix_UB_23      -0.0202312000
_diffrn_orient_matrix_UB_31      0.0926429000
_diffrn_orient_matrix_UB_32      -0.0079699000
_diffrn_orient_matrix_UB_33      -0.0000136000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9444
_reflns_number_total             12230
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         12230
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_gt           0.1413
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0309P)²+25.5966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2968
_refine_ls_wR_factor_ref         0.3087
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim N2 \\sim O4 \\sim C6: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,
 H21B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3D), N4(H4A)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C)
3.d Boron cage BH refined with riding coordinates:
 B1(H1A), B2(H2A), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10), B11(H11), B12(H12), B13(H13), B14(H14), B15(H15), B16(H16), B17(H17),
  B18(H18), B19(H19), B20(H20), B21(H21), B22(H22), B23(H23), B24(H24),
 B25(H25), B26(H26), B27(H27), B28(H28), B29(H29), B30(H30), B31(H31), B32(H32),
  B33(H33), B34(H34), B35(H35), B36(H36), B37(H37), B38(H38), B39(H39),
 B40(H40), B41(H41), B42(H42), B43(H43), B44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Na1 Na 0.5498(4) 0.39801(17) 0.96227(9) 0.0371(7) Uani 1 d . . .
O1 O 0.6320(6) 0.2598(3) 0.92624(16) 0.0345(11) Uani 1 d . . .
O2 O 0.7536(7) 0.2764(3) 1.00875(16) 0.0397(12) Uani 1 d . . .
O3 O 0.6284(6) 0.5477(3) 0.97591(15) 0.0303(10) Uani 1 d . . .
O4 O 0.6988(8) 0.6889(4) 1.0194(2) 0.0652(16) Uani 1 d . . .
N1 N 0.7873(9) 0.1967(4) 0.9842(2) 0.0449(16) Uani 1 d . . .
H1 H 0.8488 0.1484 0.9955 0.054 Uiso 1 calc . . R
N2 N 0.7968(8) 0.6622(4) 0.9811(2) 0.0418(14) Uani 1 d . . .
H2 H 0.8841 0.6922 0.9708 0.050 Uiso 1 calc . . R
C1 C 0.7768(8) 0.1077(4) 0.9191(2) 0.0255(13) Uani 1 d . . .
C2 C 0.7228(8) 0.1965(4) 0.9429(2) 0.0262(14) Uani 1 d . . .
C3 C 0.6538(10) 0.2558(5) 1.0485(2) 0.0387(17) Uani 1 d . . .
H3A H 0.5464 0.2291 1.0401 0.058 Uiso 1 calc . . GR
H3B H 0.6234 0.3121 1.0648 0.058 Uiso 1 calc . . GR
H3C H 0.7242 0.2121 1.0676 0.058 Uiso 1 calc . . GR
C4 C 0.8507(8) 0.5624(4) 0.92003(19) 0.0211(12) Uani 1 d . . .
C5 C 0.7483(8) 0.5891(4) 0.9617(2) 0.0272(13) Uani 1 d . . .
C6 C 0.7626(9) 0.7630(5) 1.0393(2) 0.0387(17) Uani 1 d . . .
H6A H 0.8859 0.7481 1.0470 0.058 Uiso 1 calc . . GR
H6B H 0.6945 0.7774 1.0665 0.058 Uiso 1 calc . . GR
H6C H 0.7524 0.8159 1.0187 0.058 Uiso 1 calc . . GR
B1 B 0.7377(11) 0.0052(5) 0.9454(3) 0.0348(18) Uani 1 d . . .
H1A H 0.6788 -0.0009 0.9796 0.042 Uiso 1 calc . . R
B2 B 0.9562(10) 0.0360(5) 0.9370(3) 0.0321(17) Uani 1 d . . .
H2A H 1.0406 0.0499 0.9659 0.038 Uiso 1 calc . . R
B3 B 0.9635(10) 0.0996(5) 0.8863(2) 0.0286(16) Uani 1 d . . .
H3 H 1.0524 0.1558 0.8815 0.034 Uiso 1 calc . . R
B4 B 0.7523(10) 0.1060(5) 0.8627(3) 0.0322(17) Uani 1 d . . .
H4 H 0.7030 0.1673 0.8420 0.039 Uiso 1 calc . . R
B5 B 0.6105(10) 0.0494(5) 0.8985(3) 0.0353(18) Uani 1 d . . .
H5 H 0.4677 0.0724 0.9016 0.042 Uiso 1 calc . . R
B6 B 0.6890(11) -0.0676(5) 0.9023(3) 0.0343(18) Uani 1 d . . .
H6 H 0.5981 -0.1226 0.9081 0.041 Uiso 1 calc . . R
B7 B 0.9051(11) -0.0753(5) 0.9251(3) 0.0325(18) Uani 1 d . . .
H7 H 0.9577 -0.1362 0.9455 0.039 Uiso 1 calc . . R
B8 B 1.0431(10) -0.0158(5) 0.8890(3) 0.0338(18) Uani 1 d . . .
H8 H 1.1867 -0.0366 0.8854 0.041 Uiso 1 calc . . R
B9 B 0.9152(11) 0.0259(5) 0.8429(3) 0.0317(17) Uani 1 d . . .
H9 H 0.9742 0.0320 0.8088 0.038 Uiso 1 calc . . R
B10 B 0.6980(11) -0.0042(5) 0.8505(3) 0.0350(18) Uani 1 d . . .
H10 H 0.6132 -0.0174 0.8217 0.042 Uiso 1 calc . . R
B11 B 0.8780(10) -0.0824(5) 0.8671(3) 0.0314(17) Uani 1 d . . .
H11 H 0.9116 -0.1478 0.8493 0.038 Uiso 1 calc . . R
B12 B 1.0708(9) 0.5336(5) 0.9235(2) 0.0260(15) Uani 1 d . . .
H12 H 1.1481 0.5349 0.9549 0.031 Uiso 1 calc . . R
B13 B 0.9892(9) 0.6360(5) 0.8954(2) 0.0243(15) Uani 1 d . . .
H13 H 1.0142 0.7046 0.9082 0.029 Uiso 1 calc . . R
B14 B 0.7850(9) 0.6160(5) 0.8710(2) 0.0282(16) Uani 1 d . . .
H14 H 0.6754 0.6715 0.8681 0.034 Uiso 1 calc . . R
B15 B 0.7437(10) 0.4995(5) 0.8828(2) 0.0296(16) Uani 1 d . . .
H15 H 0.6075 0.4784 0.8875 0.036 Uiso 1 calc . . R
B16 B 0.9210(10) 0.4483(5) 0.9152(3) 0.0292(16) Uani 1 d . . .
H16 H 0.9015 0.3937 0.9411 0.035 Uiso 1 calc . . R
B17 B 1.1144(11) 0.4484(5) 0.8815(3) 0.0326(17) Uani 1 d . . .
H17 H 1.2234 0.3929 0.8849 0.039 Uiso 1 calc . . R
B18 B 1.1565(9) 0.5640(5) 0.8698(2) 0.0261(15) Uani 1 d . . .
H18 H 1.2932 0.5846 0.8655 0.031 Uiso 1 calc . . R
B19 B 0.9789(10) 0.6152(5) 0.8376(2) 0.0290(16) Uani 1 d . . .
H19 H 0.9976 0.6701 0.8118 0.035 Uiso 1 calc . . R
B20 B 0.8278(11) 0.5319(6) 0.8299(3) 0.0352(18) Uani 1 d . . .
H20 H 0.7467 0.5320 0.7991 0.042 Uiso 1 calc . . R
B21 B 0.9124(11) 0.4278(5) 0.8568(3) 0.0336(17) Uani 1 d . . .
H21 H 0.8880 0.3592 0.8438 0.040 Uiso 1 calc . . R
B22 B 1.0577(10) 0.5002(5) 0.8294(2) 0.0310(17) Uani 1 d . . .
H22 H 1.1297 0.4790 0.7981 0.037 Uiso 1 calc . . R
Na2 Na 0.5495(4) 0.39352(17) 0.53447(9) 0.0373(7) Uani 1 d . . .
O5 O 0.6355(6) 0.2531(3) 0.56491(16) 0.0361(11) Uani 1 d . . .
O6 O 0.7802(8) 0.2645(3) 0.48379(16) 0.0492(15) Uani 1 d . . .
O7 O 0.6273(6) 0.5455(3) 0.52520(14) 0.0284(10) Uani 1 d . . .
O8 O 0.6945(7) 0.6970(4) 0.48531(17) 0.0480(15) Uani 1 d . . .
N3 N 0.7872(9) 0.1834(4) 0.50892(19) 0.0442(16) Uani 1 d . . .
H3D H 0.8373 0.1324 0.4981 0.053 Uiso 1 calc . . R
N4 N 0.7954(7) 0.6617(4) 0.52113(17) 0.0299(12) Uani 1 d . . .
H4A H 0.8853 0.6886 0.5309 0.036 Uiso 1 calc . . R
C7 C 0.7382(8) 0.0951(4) 0.5755(2) 0.0254(13) Uani 1 d . . .
C8 C 0.7165(8) 0.1846(4) 0.5498(2) 0.0259(14) Uani 1 d . . .
C9 C 0.6650(10) 0.2599(5) 0.4470(2) 0.0400(17) Uani 1 d . . .
H9A H 0.7142 0.2134 0.4264 0.060 Uiso 1 calc . . GR
H9B H 0.6515 0.3195 0.4313 0.060 Uiso 1 calc . . GR
H9C H 0.5503 0.2437 0.4579 0.060 Uiso 1 calc . . GR
C10 C 0.8515(7) 0.5502(4) 0.58004(19) 0.0195(12) Uani 1 d . . .
C11 C 0.7463(7) 0.5850(4) 0.53928(18) 0.0191(12) Uani 1 d . . .
C12 C 0.7785(9) 0.7672(4) 0.4626(2) 0.0298(14) Uani 1 d . . .
H12A H 0.7952 0.8162 0.4833 0.045 Uiso 1 calc . . GR
H12B H 0.7057 0.7916 0.4377 0.045 Uiso 1 calc . . GR
H12C H 0.8926 0.7422 0.4512 0.045 Uiso 1 calc . . GR
B23 B 0.8110(12) 0.0988(5) 0.6284(3) 0.0363(19) Uani 1 d . . .
H23 H 0.8459 0.1625 0.6446 0.044 Uiso 1 calc . . R
B24 B 0.9465(11) 0.0456(5) 0.5849(3) 0.039(2) Uani 1 d . . .
H24 H 1.0704 0.0735 0.5727 0.047 Uiso 1 calc . . R
B25 B 0.8028(11) -0.0038(5) 0.5478(3) 0.0312(17) Uani 1 d . . .
H25 H 0.8308 -0.0081 0.5112 0.037 Uiso 1 calc . . R
B26 B 0.5852(11) 0.0182(5) 0.5678(3) 0.0357(18) Uani 1 d . . .
H26 H 0.4728 0.0283 0.5442 0.043 Uiso 1 calc . . R
B27 B 0.5916(11) 0.0798(5) 0.6175(3) 0.0322(17) Uani 1 d . . .
H27 H 0.4811 0.1309 0.6269 0.039 Uiso 1 calc . . R
B28 B 0.7109(12) 0.0118(5) 0.6581(3) 0.039(2) Uani 1 d . . .
H28 H 0.6796 0.0166 0.6946 0.047 Uiso 1 calc . . R
B29 B 0.9281(12) -0.0099(6) 0.6386(3) 0.041(2) Uani 1 d . . .
H29 H 1.0404 -0.0188 0.6623 0.049 Uiso 1 calc . . R
B30 B 0.9241(11) -0.0719(5) 0.5884(3) 0.040(2) Uani 1 d . . .
H30 H 1.0349 -0.1223 0.5783 0.048 Uiso 1 calc . . R
B31 B 0.7038(12) -0.0896(5) 0.5788(3) 0.042(2) Uani 1 d . . .
H31 H 0.6675 -0.1533 0.5629 0.051 Uiso 1 calc . . R
B32 B 0.5684(11) -0.0373(6) 0.6204(3) 0.039(2) Uani 1 d . . .
H32 H 0.4428 -0.0647 0.6318 0.047 Uiso 1 calc . . R
B33 B 0.7834(12) -0.0944(5) 0.6336(3) 0.039(2) Uani 1 d . . .
H33 H 0.8007 -0.1599 0.6536 0.046 Uiso 1 calc . . R
B34 B 0.9766(8) 0.6223(4) 0.6077(2) 0.0182(13) Uani 1 d . . .
H34 H 0.9900 0.6957 0.5981 0.022 Uiso 1 calc . . R
B35 B 1.0739(9) 0.5308(5) 0.5752(2) 0.0227(14) Uani 1 d . . .
H35 H 1.1511 0.5440 0.5441 0.027 Uiso 1 calc . . R
B36 B 0.9381(9) 0.4387(4) 0.5790(2) 0.0231(14) Uani 1 d . . .
H36 H 0.9258 0.3917 0.5506 0.028 Uiso 1 calc . . R
B37 B 0.7567(9) 0.4724(5) 0.6142(2) 0.0253(15) Uani 1 d . . .
H37 H 0.6247 0.4473 0.6090 0.030 Uiso 1 calc . . R
B38 B 0.7799(9) 0.5868(5) 0.6314(2) 0.0217(14) Uani 1 d . . .
H38 H 0.6636 0.6368 0.6373 0.026 Uiso 1 calc . . R
B39 B 0.9700(9) 0.5841(5) 0.6637(2) 0.0215(14) Uani 1 d . . .
H39 H 0.9800 0.6320 0.6918 0.026 Uiso 1 calc . . R
B40 B 1.1541(9) 0.5502(5) 0.6289(2) 0.0230(14) Uani 1 d . . .
H40 H 1.2859 0.5757 0.6339 0.028 Uiso 1 calc . . R
B41 B 1.1307(10) 0.4368(5) 0.6116(2) 0.0293(16) Uani 1 d . . .
H41 H 1.2477 0.3876 0.6051 0.035 Uiso 1 calc . . R
B42 B 0.9334(10) 0.4001(5) 0.6357(2) 0.0287(16) Uani 1 d . . .
H42 H 0.9195 0.3268 0.6452 0.034 Uiso 1 calc . . R
B43 B 0.8355(10) 0.4914(5) 0.6678(2) 0.0263(15) Uani 1 d . . .
H43 H 0.7566 0.4782 0.6986 0.032 Uiso 1 calc . . R
B44 B 1.0656(10) 0.4689(5) 0.6659(2) 0.0279(16) Uani 1 d . . .
H44 H 1.1400 0.4405 0.6958 0.034 Uiso 1 calc . . R
N5 N 1.3138(7) 0.2265(3) 0.75113(17) 0.0243(11) Uani 1 d . . .
C13 C 1.3062(9) 0.3146(5) 0.7766(2) 0.0340(16) Uani 1 d . . .
H13A H 1.2038 0.3164 0.7971 0.041 Uiso 1 calc . . R
H13B H 1.2865 0.3665 0.7550 0.041 Uiso 1 calc . . R
C14 C 1.4686(11) 0.3286(6) 0.8036(3) 0.051(2) Uani 1 d . . .
H14A H 1.5721 0.3247 0.7840 0.076 Uiso 1 calc . . GR
H14B H 1.4831 0.2811 0.8272 0.076 Uiso 1 calc . . GR
H14C H 1.4548 0.3889 0.8171 0.076 Uiso 1 calc . . GR
C15 C 1.3144(10) 0.1465(5) 0.7842(2) 0.0392(17) Uani 1 d . . .
H15A H 1.2123 0.1566 0.8046 0.047 Uiso 1 calc . . R
H15B H 1.4216 0.1449 0.8024 0.047 Uiso 1 calc . . R
C16 C 1.3079(11) 0.0534(5) 0.7624(3) 0.049(2) Uani 1 d . . .
H16A H 1.4034 0.0447 0.7404 0.073 Uiso 1 calc . . GR
H16B H 1.1953 0.0514 0.7475 0.073 Uiso 1 calc . . GR
H16C H 1.3208 0.0046 0.7853 0.073 Uiso 1 calc . . GR
C17 C 1.1553(9) 0.2303(5) 0.7211(2) 0.0363(16) Uani 1 d . . .
H17A H 1.1640 0.1748 0.7029 0.044 Uiso 1 calc . . R
H17B H 1.1590 0.2837 0.7004 0.044 Uiso 1 calc . . R
C18 C 0.9786(9) 0.2370(6) 0.7454(3) 0.051(2) Uani 1 d . . .
H18A H 0.8842 0.2428 0.7235 0.076 Uiso 1 calc . . GR
H18B H 0.9694 0.2907 0.7642 0.076 Uiso 1 calc . . GR
H18C H 0.9686 0.1818 0.7640 0.076 Uiso 1 calc . . GR
C19 C 1.4766(9) 0.2153(5) 0.7220(2) 0.0364(16) Uani 1 d . . .
H19A H 1.4708 0.1603 0.7038 0.044 Uiso 1 calc . . R
H19B H 1.5802 0.2047 0.7414 0.044 Uiso 1 calc . . R
C20 C 1.5024(11) 0.2974(5) 0.6906(3) 0.0458(19) Uani 1 d . . .
H20A H 1.3998 0.3092 0.6715 0.069 Uiso 1 calc . . GR
H20B H 1.6072 0.2839 0.6720 0.069 Uiso 1 calc . . GR
H20C H 1.5166 0.3514 0.7083 0.069 Uiso 1 calc . . GR
N6 N 0.4269(6) -0.2561(3) 0.74871(15) 0.0209(10) Uani 1 d . . .
C21 C 0.5432(9) -0.1798(5) 0.7385(2) 0.0352(16) Uani 1 d . . .
H21A H 0.5504 -0.1709 0.7057 0.042 Uiso 1 calc . . R
H21B H 0.4863 -0.1227 0.7508 0.042 Uiso 1 calc . . R
C22 C 0.7264(9) -0.1941(5) 0.7562(3) 0.0407(17) Uani 1 d . . .
H22A H 0.7932 -0.1433 0.7461 0.061 Uiso 1 calc . . GR
H22B H 0.7834 -0.2517 0.7452 0.061 Uiso 1 calc . . GR
H22C H 0.7221 -0.1967 0.7889 0.061 Uiso 1 calc . . GR
C23 C 0.4097(10) -0.2744(5) 0.7981(2) 0.0376(17) Uani 1 d . . .
H23A H 0.5247 -0.3006 0.8093 0.045 Uiso 1 calc . . R
H23B H 0.3255 -0.3213 0.8029 0.045 Uiso 1 calc . . R
C24 C 0.3500(13) -0.1924(6) 0.8256(3) 0.055(2) Uani 1 d . . .
H24A H 0.4261 -0.1432 0.8192 0.082 Uiso 1 calc . . GR
H24B H 0.3564 -0.2096 0.8573 0.082 Uiso 1 calc . . GR
H24C H 0.2290 -0.1712 0.8181 0.082 Uiso 1 calc . . GR
C25 C 0.5032(10) -0.3435(5) 0.7273(2) 0.0377(16) Uani 1 d . . .
H25A H 0.5147 -0.3316 0.6948 0.045 Uiso 1 calc . . R
H25B H 0.6226 -0.3590 0.7390 0.045 Uiso 1 calc . . R
C26 C 0.3992(10) -0.4250(5) 0.7345(3) 0.048(2) Uani 1 d . . .
H26A H 0.4464 -0.4745 0.7154 0.072 Uiso 1 calc . . GR
H26B H 0.2763 -0.4080 0.7271 0.072 Uiso 1 calc . . GR
H26C H 0.4071 -0.4455 0.7658 0.072 Uiso 1 calc . . GR
C27 C 0.2439(9) -0.2263(5) 0.7305(2) 0.0351(16) Uani 1 d . . .
H27A H 0.1621 -0.2711 0.7410 0.042 Uiso 1 calc . . R
H27B H 0.2030 -0.1665 0.7432 0.042 Uiso 1 calc . . R
C28 C 0.2350(11) -0.2178(6) 0.6800(3) 0.052(2) Uani 1 d . . .
H28A H 0.2616 -0.2782 0.6672 0.078 Uiso 1 calc . . GR
H28B H 0.3206 -0.1764 0.6690 0.078 Uiso 1 calc . . GR
H28C H 0.1171 -0.1933 0.6713 0.078 Uiso 1 calc . . GR


_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
Na1 Na1 3.820(5) 2_667 ?
Na1 O1 2.357(5) . ?
Na1 O2 2.649(6) . ?
Na1 O3 2.375(5) . ?
Na1 O3 2.400(5) 2_667 ?
Na1 O4 2.432(6) 2_667 ?
O1 C2 1.214(8) . ?
O2 N1 1.403(7) . ?
O2 C3 1.449(8) . ?
O3 Na1 2.400(5) 2_667 ?
O3 C5 1.211(8) . ?
O4 Na1 2.432(6) 2_667 ?
O4 N2 1.411(7) . ?
O4 C6 1.383(8) . ?
N1 H1 0.8800 . ?
N1 C2 1.339(9) . ?
N2 H2 0.8800 . ?
N2 C5 1.317(8) . ?
C1 C2 1.525(8) . ?
C1 B1 1.728(10) . ?
C1 B2 1.740(9) . ?
C1 B3 1.724(9) . ?
C1 B4 1.707(10) . ?
C1 B5 1.726(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.510(8) . ?
C4 B12 1.706(9) . ?
C4 B13 1.724(9) . ?
C4 B14 1.711(9) . ?
C4 B15 1.728(9) . ?
C4 B16 1.725(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
B1 H1A 1.1200 . ?
B1 B2 1.785(11) . ?
B1 B5 1.798(12) . ?
B1 B6 1.762(10) . ?
B1 B7 1.781(11) . ?
B2 H2A 1.1200 . ?
B2 B3 1.768(11) . ?
B2 B7 1.761(10) . ?
B2 B8 1.746(11) . ?
B3 H3 1.1200 . ?
B3 B4 1.769(11) . ?
B3 B8 1.752(11) . ?
B3 B9 1.777(10) . ?
B4 H4 1.1200 . ?
B4 B5 1.762(12) . ?
B4 B9 1.749(11) . ?
B4 B10 1.754(11) . ?
B5 H5 1.1200 . ?
B5 B6 1.772(11) . ?
B5 B10 1.755(11) . ?
B6 H6 1.1200 . ?
B6 B7 1.792(11) . ?
B6 B10 1.794(12) . ?
B6 B11 1.783(11) . ?
B7 H7 1.1200 . ?
B7 B8 1.770(12) . ?
B7 B11 1.762(10) . ?
B8 H8 1.1200 . ?
B8 B9 1.769(11) . ?
B8 B11 1.804(11) . ?
B9 H9 1.1200 . ?
B9 B10 1.768(12) . ?
B9 B11 1.774(11) . ?
B10 H10 1.1200 . ?
B10 B11 1.785(11) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
B12 B13 1.775(10) . ?
B12 B16 1.794(11) . ?
B12 B17 1.805(10) . ?
B12 B18 1.792(10) . ?
B13 H13 1.1200 . ?
B13 B14 1.786(10) . ?
B13 B18 1.770(10) . ?
B13 B19 1.772(10) . ?
B14 H14 1.1200 . ?
B14 B15 1.792(11) . ?
B14 B19 1.781(10) . ?
B14 B20 1.775(11) . ?
B15 H15 1.1200 . ?
B15 B16 1.783(11) . ?
B15 B20 1.773(11) . ?
B15 B21 1.780(10) . ?
B16 H16 1.1200 . ?
B16 B17 1.782(10) . ?
B16 B21 1.789(11) . ?
B17 H17 1.1200 . ?
B17 B18 1.779(10) . ?
B17 B21 1.778(12) . ?
B17 B22 1.763(11) . ?
B18 H18 1.1200 . ?
B18 B19 1.781(10) . ?
B18 B22 1.767(11) . ?
B19 H19 1.1200 . ?
B19 B20 1.776(11) . ?
B19 B22 1.766(10) . ?
B20 H20 1.1200 . ?
B20 B21 1.786(11) . ?
B20 B22 1.783(11) . ?
B21 H21 1.1200 . ?
B21 B22 1.783(11) . ?
B22 H22 1.1200 . ?
Na2 Na2 3.732(5) 2_666 ?
Na2 O5 2.282(5) . ?
Na2 O6 2.920(7) . ?
Na2 O7 2.370(4) 2_666 ?
Na2 O7 2.367(5) . ?
Na2 O8 2.472(5) 2_666 ?
O5 C8 1.229(8) . ?
O6 N3 1.390(7) . ?
O6 C9 1.430(8) . ?
O7 Na2 2.370(4) 2_666 ?
O7 C11 1.209(7) . ?
O8 Na2 2.472(5) 2_666 ?
O8 N4 1.395(6) . ?
O8 C12 1.416(7) . ?
N3 H3D 0.8800 . ?
N3 C8 1.334(9) . ?
N4 H4A 0.8800 . ?
N4 C11 1.320(8) . ?
C7 C8 1.504(8) . ?
C7 B23 1.692(9) . ?
C7 B24 1.720(10) . ?
C7 B25 1.724(9) . ?
C7 B26 1.719(10) . ?
C7 B27 1.701(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.526(8) . ?
C10 B34 1.723(8) . ?
C10 B35 1.708(9) . ?
C10 B36 1.714(8) . ?
C10 B37 1.717(9) . ?
C10 B38 1.713(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
B23 H23 1.1200 . ?
B23 B24 1.807(12) . ?
B23 B27 1.763(12) . ?
B23 B28 1.762(12) . ?
B23 B29 1.783(10) . ?
B24 H24 1.1200 . ?
B24 B25 1.786(12) . ?
B24 B29 1.796(12) . ?
B24 B30 1.750(11) . ?
B25 H25 1.1200 . ?
B25 B26 1.770(11) . ?
B25 B30 1.776(12) . ?
B25 B31 1.764(11) . ?
B26 H26 1.1200 . ?
B26 B27 1.769(11) . ?
B26 B31 1.781(11) . ?
B26 B32 1.765(11) . ?
B27 H27 1.1200 . ?
B27 B28 1.767(11) . ?
B27 B32 1.744(11) . ?
B28 H28 1.1200 . ?
B28 B29 1.762(12) . ?
B28 B32 1.788(13) . ?
B28 B33 1.783(11) . ?
B29 H29 1.1200 . ?
B29 B30 1.783(13) . ?
B29 B33 1.745(13) . ?
B30 H30 1.1200 . ?
B30 B31 1.758(13) . ?
B30 B33 1.763(11) . ?
B31 H31 1.1200 . ?
B31 B32 1.761(12) . ?
B31 B33 1.757(13) . ?
B32 H32 1.1200 . ?
B32 B33 1.826(12) . ?
B33 H33 1.1200 . ?
B34 H34 1.1200 . ?
B34 B35 1.786(9) . ?
B34 B38 1.771(9) . ?
B34 B39 1.758(9) . ?
B34 B40 1.765(9) . ?
B35 H35 1.1200 . ?
B35 B36 1.777(9) . ?
B35 B40 1.770(9) . ?
B35 B41 1.766(10) . ?
B36 H36 1.1200 . ?
B36 B37 1.778(10) . ?
B36 B41 1.778(10) . ?
B36 B42 1.779(10) . ?
B37 H37 1.1200 . ?
B37 B38 1.793(9) . ?
B37 B42 1.765(10) . ?
B37 B43 1.761(9) . ?
B38 H38 1.1200 . ?
B38 B39 1.757(9) . ?
B38 B43 1.779(10) . ?
B39 H39 1.1200 . ?
B39 B40 1.787(10) . ?
B39 B43 1.778(9) . ?
B39 B44 1.785(9) . ?
B40 H40 1.1200 . ?
B40 B41 1.781(10) . ?
B40 B44 1.781(10) . ?
B41 H41 1.1200 . ?
B41 B42 1.786(11) . ?
B41 B44 1.763(11) . ?
B42 H42 1.1200 . ?
B42 B43 1.777(11) . ?
B42 B44 1.766(10) . ?
B43 H43 1.1200 . ?
B43 B44 1.765(10) . ?
B44 H44 1.1200 . ?
N5 C13 1.516(8) . ?
N5 C15 1.517(8) . ?
N5 C17 1.518(8) . ?
N5 C19 1.513(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.526(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.537(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.534(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N6 C21 1.513(8) . ?
N6 C23 1.504(8) . ?
N6 C25 1.519(8) . ?
N6 C27 1.535(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.504(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.513(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.503(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.519(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 Na1 170.5(2) . 2_667 ?
O1 Na1 O2 64.45(16) . . ?
O1 Na1 O3 145.2(2) . . ?
O1 Na1 O3 139.2(2) . 2_667 ?
O1 Na1 O4 78.95(19) . 2_667 ?
O2 Na1 Na1 106.20(15) . 2_667 ?
O3 Na1 Na1 37.11(11) . 2_667 ?
O3 Na1 Na1 36.65(11) 2_667 2_667 ?
O3 Na1 O2 109.77(19) . . ?
O3 Na1 O2 96.28(18) 2_667 . ?
O3 Na1 O3 73.76(18) . 2_667 ?
O3 Na1 O4 64.50(17) 2_667 2_667 ?
O3 Na1 O4 135.8(2) . 2_667 ?
O4 Na1 Na1 100.10(16) 2_667 2_667 ?
O4 Na1 O2 89.1(2) 2_667 . ?
C2 O1 Na1 124.1(4) . . ?
N1 O2 Na1 109.6(4) . . ?
N1 O2 C3 109.3(5) . . ?
C3 O2 Na1 105.6(4) . . ?
Na1 O3 Na1 106.24(18) . 2_667 ?
C5 O3 Na1 121.4(4) . 2_667 ?
C5 O3 Na1 131.5(4) . . ?
N2 O4 Na1 116.1(4) . 2_667 ?
C6 O4 Na1 131.7(4) . 2_667 ?
C6 O4 N2 112.1(5) . . ?
O2 N1 H1 121.1 . . ?
C2 N1 O2 117.8(6) . . ?
C2 N1 H1 121.1 . . ?
O4 N2 H2 122.4 . . ?
C5 N2 O4 115.2(5) . . ?
C5 N2 H2 122.4 . . ?
C2 C1 B1 118.7(5) . . ?
C2 C1 B2 120.7(5) . . ?
C2 C1 B3 119.7(5) . . ?
C2 C1 B4 118.3(5) . . ?
C2 C1 B5 116.9(5) . . ?
B1 C1 B2 61.9(4) . . ?
B3 C1 B1 112.8(5) . . ?
B3 C1 B2 61.4(4) . . ?
B3 C1 B5 113.2(5) . . ?
B4 C1 B1 112.8(5) . . ?
B4 C1 B2 112.0(5) . . ?
B4 C1 B3 62.1(4) . . ?
B4 C1 B5 61.8(5) . . ?
B5 C1 B1 62.7(5) . . ?
B5 C1 B2 113.2(5) . . ?
O1 C2 N1 123.9(6) . . ?
O1 C2 C1 123.7(6) . . ?
N1 C2 C1 112.4(6) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 B12 119.2(5) . . ?
C5 C4 B13 120.4(5) . . ?
C5 C4 B14 117.4(5) . . ?
C5 C4 B15 115.5(5) . . ?
C5 C4 B16 116.8(5) . . ?
B12 C4 B13 62.3(4) . . ?
B12 C4 B14 114.7(5) . . ?
B12 C4 B15 114.6(5) . . ?
B12 C4 B16 63.1(4) . . ?
B13 C4 B15 114.3(5) . . ?
B13 C4 B16 114.1(5) . . ?
B14 C4 B13 62.6(4) . . ?
B14 C4 B15 62.8(4) . . ?
B14 C4 B16 114.4(5) . . ?
B16 C4 B15 62.2(4) . . ?
O3 C5 N2 122.4(6) . . ?
O3 C5 C4 122.8(6) . . ?
N2 C5 C4 114.8(5) . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
O4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 B1 H1A 124.2 . . ?
C1 B1 B2 59.4(4) . . ?
C1 B1 B5 58.6(4) . . ?
C1 B1 B6 105.4(5) . . ?
C1 B1 B7 105.0(5) . . ?
B2 B1 H1A 121.6 . . ?
B2 B1 B5 107.7(5) . . ?
B5 B1 H1A 122.0 . . ?
B6 B1 H1A 121.8 . . ?
B6 B1 B2 108.3(6) . . ?
B6 B1 B5 59.7(4) . . ?
B6 B1 B7 60.8(4) . . ?
B7 B1 H1A 122.5 . . ?
B7 B1 B2 59.2(4) . . ?
B7 B1 B5 107.6(5) . . ?
C1 B2 B1 58.7(4) . . ?
C1 B2 H2A 124.5 . . ?
C1 B2 B3 58.9(4) . . ?
C1 B2 B7 105.3(5) . . ?
C1 B2 B8 105.3(5) . . ?
B1 B2 H2A 121.3 . . ?
B3 B2 B1 108.0(5) . . ?
B3 B2 H2A 121.6 . . ?
B7 B2 B1 60.3(4) . . ?
B7 B2 H2A 121.9 . . ?
B7 B2 B3 108.3(5) . . ?
B8 B2 B1 108.8(5) . . ?
B8 B2 H2A 121.9 . . ?
B8 B2 B3 59.8(4) . . ?
B8 B2 B7 60.6(5) . . ?
C1 B3 B2 59.8(4) . . ?
C1 B3 H3 124.0 . . ?
C1 B3 B4 58.5(4) . . ?
C1 B3 B8 105.7(5) . . ?
C1 B3 B9 104.4(5) . . ?
B2 B3 H3 121.6 . . ?
B2 B3 B4 107.8(5) . . ?
B2 B3 B9 107.3(5) . . ?
B4 B3 H3 122.0 . . ?
B4 B3 B9 59.1(4) . . ?
B8 B3 B2 59.5(4) . . ?
B8 B3 H3 122.1 . . ?
B8 B3 B4 107.6(5) . . ?
B8 B3 B9 60.2(4) . . ?
B9 B3 H3 123.0 . . ?
C1 B4 B3 59.4(4) . . ?
C1 B4 H4 123.5 . . ?
C1 B4 B5 59.6(4) . . ?
C1 B4 B9 106.4(5) . . ?
C1 B4 B10 106.4(5) . . ?
B3 B4 H4 120.5 . . ?
B5 B4 B3 109.3(5) . . ?
B5 B4 H4 121.1 . . ?
B9 B4 B3 60.7(4) . . ?
B9 B4 H4 121.7 . . ?
B9 B4 B5 108.6(5) . . ?
B9 B4 B10 60.6(4) . . ?
B10 B4 B3 109.6(5) . . ?
B10 B4 H4 121.6 . . ?
B10 B4 B5 59.9(5) . . ?
C1 B5 B1 58.7(4) . . ?
C1 B5 B4 58.6(4) . . ?
C1 B5 H5 124.3 . . ?
C1 B5 B6 105.1(5) . . ?
C1 B5 B10 105.6(5) . . ?
B1 B5 H5 122.2 . . ?
B4 B5 B1 107.0(5) . . ?
B4 B5 H5 121.9 . . ?
B4 B5 B6 108.2(5) . . ?
B6 B5 B1 59.2(4) . . ?
B6 B5 H5 122.0 . . ?
B10 B5 B1 108.0(5) . . ?
B10 B5 B4 59.9(5) . . ?
B10 B5 H5 121.6 . . ?
B10 B5 B6 61.2(4) . . ?
B1 B6 B5 61.1(5) . . ?
B1 B6 H6 121.2 . . ?
B1 B6 B7 60.1(4) . . ?
B1 B6 B10 107.9(5) . . ?
B1 B6 B11 107.6(6) . . ?
B5 B6 H6 121.6 . . ?
B5 B6 B7 108.3(5) . . ?
B5 B6 B10 59.0(5) . . ?
B5 B6 B11 107.3(6) . . ?
B7 B6 H6 122.2 . . ?
B7 B6 B10 106.9(6) . . ?
B10 B6 H6 122.5 . . ?
B11 B6 H6 122.4 . . ?
B11 B6 B7 59.0(4) . . ?
B11 B6 B10 59.9(4) . . ?
B1 B7 B6 59.1(4) . . ?
B1 B7 H7 122.2 . . ?
B2 B7 B1 60.5(4) . . ?
B2 B7 B6 108.0(5) . . ?
B2 B7 H7 121.7 . . ?
B2 B7 B8 59.3(4) . . ?
B2 B7 B11 108.7(6) . . ?
B6 B7 H7 121.7 . . ?
B8 B7 B1 107.8(5) . . ?
B8 B7 B6 109.0(5) . . ?
B8 B7 H7 121.3 . . ?
B11 B7 B1 107.7(5) . . ?
B11 B7 B6 60.2(4) . . ?
B11 B7 H7 121.0 . . ?
B11 B7 B8 61.4(5) . . ?
B2 B8 B3 60.7(4) . . ?
B2 B8 B7 60.1(4) . . ?
B2 B8 H8 121.4 . . ?
B2 B8 B9 108.6(5) . . ?
B2 B8 B11 107.5(6) . . ?
B3 B8 B7 108.6(5) . . ?
B3 B8 H8 120.9 . . ?
B3 B8 B9 60.6(4) . . ?
B3 B8 B11 108.2(5) . . ?
B7 B8 H8 122.2 . . ?
B7 B8 B11 59.0(4) . . ?
B9 B8 B7 107.1(6) . . ?
B9 B8 H8 121.8 . . ?
B9 B8 B11 59.5(4) . . ?
B11 B8 H8 122.4 . . ?
B3 B9 H9 121.8 . . ?
B4 B9 B3 60.2(4) . . ?
B4 B9 B8 107.7(5) . . ?
B4 B9 H9 122.1 . . ?
B4 B9 B10 59.8(5) . . ?
B4 B9 B11 108.1(6) . . ?
B8 B9 B3 59.2(4) . . ?
B8 B9 H9 121.3 . . ?
B8 B9 B11 61.2(4) . . ?
B10 B9 B3 108.6(5) . . ?
B10 B9 B8 109.5(6) . . ?
B10 B9 H9 121.0 . . ?
B10 B9 B11 60.5(4) . . ?
B11 B9 B3 108.4(5) . . ?
B11 B9 H9 121.1 . . ?
B4 B10 B5 60.3(5) . . ?
B4 B10 B6 107.5(5) . . ?
B4 B10 B9 59.5(4) . . ?
B4 B10 H10 122.1 . . ?
B4 B10 B11 107.4(5) . . ?
B5 B10 B6 59.9(5) . . ?
B5 B10 B9 108.1(5) . . ?
B5 B10 H10 121.5 . . ?
B5 B10 B11 107.9(5) . . ?
B6 B10 H10 122.1 . . ?
B9 B10 B6 107.6(5) . . ?
B9 B10 H10 121.9 . . ?
B9 B10 B11 59.9(4) . . ?
B11 B10 B6 59.8(4) . . ?
B11 B10 H10 122.0 . . ?
B6 B11 B8 107.9(5) . . ?
B6 B11 B10 60.4(5) . . ?
B6 B11 H11 121.3 . . ?
B7 B11 B6 60.7(5) . . ?
B7 B11 B8 59.5(5) . . ?
B7 B11 B9 107.3(5) . . ?
B7 B11 B10 108.6(5) . . ?
B7 B11 H11 121.5 . . ?
B8 B11 H11 122.5 . . ?
B9 B11 B6 107.8(5) . . ?
B9 B11 B8 59.3(4) . . ?
B9 B11 B10 59.6(5) . . ?
B9 B11 H11 122.4 . . ?
B10 B11 B8 107.2(5) . . ?
B10 B11 H11 121.7 . . ?
C4 B12 H12 124.4 . . ?
C4 B12 B13 59.3(4) . . ?
C4 B12 B16 59.0(4) . . ?
C4 B12 B17 104.1(5) . . ?
C4 B12 B18 104.7(5) . . ?
B13 B12 H12 121.5 . . ?
B13 B12 B16 108.4(5) . . ?
B13 B12 B17 106.9(5) . . ?
B13 B12 B18 59.5(4) . . ?
B16 B12 H12 121.5 . . ?
B16 B12 B17 59.3(4) . . ?
B17 B12 H12 123.4 . . ?
B18 B12 H12 122.9 . . ?
B18 B12 B16 107.3(5) . . ?
B18 B12 B17 59.3(4) . . ?
C4 B13 B12 58.4(4) . . ?
C4 B13 H13 125.2 . . ?
C4 B13 B14 58.3(4) . . ?
C4 B13 B18 104.8(5) . . ?
C4 B13 B19 104.5(5) . . ?
B12 B13 H13 121.2 . . ?
B12 B13 B14 107.8(5) . . ?
B14 B13 H13 121.6 . . ?
B18 B13 B12 60.7(4) . . ?
B18 B13 H13 121.9 . . ?
B18 B13 B14 108.3(5) . . ?
B18 B13 B19 60.4(4) . . ?
B19 B13 B12 108.8(5) . . ?
B19 B13 H13 122.1 . . ?
B19 B13 B14 60.1(4) . . ?
C4 B14 B13 59.0(4) . . ?
C4 B14 H14 124.4 . . ?
C4 B14 B15 59.0(4) . . ?
C4 B14 B19 104.7(5) . . ?
C4 B14 B20 104.8(5) . . ?
B13 B14 H14 121.5 . . ?
B13 B14 B15 108.3(5) . . ?
B15 B14 H14 121.5 . . ?
B19 B14 B13 59.6(4) . . ?
B19 B14 H14 122.7 . . ?
B19 B14 B15 107.6(5) . . ?
B20 B14 B13 107.7(5) . . ?
B20 B14 H14 122.6 . . ?
B20 B14 B15 59.6(4) . . ?
B20 B14 B19 59.9(4) . . ?
C4 B15 B14 58.1(4) . . ?
C4 B15 H15 125.0 . . ?
C4 B15 B16 58.8(4) . . ?
C4 B15 B20 104.2(5) . . ?
C4 B15 B21 105.0(5) . . ?
B14 B15 H15 121.8 . . ?
B16 B15 B14 107.7(5) . . ?
B16 B15 H15 121.3 . . ?
B20 B15 B14 59.7(4) . . ?
B20 B15 H15 122.4 . . ?
B20 B15 B16 108.2(5) . . ?
B20 B15 B21 60.4(4) . . ?
B21 B15 B14 108.1(5) . . ?
B21 B15 H15 121.9 . . ?
B21 B15 B16 60.3(4) . . ?
C4 B16 B12 58.0(4) . . ?
C4 B16 B15 59.0(4) . . ?
C4 B16 H16 125.0 . . ?
C4 B16 B17 104.3(5) . . ?
C4 B16 B21 104.7(5) . . ?
B12 B16 H16 121.3 . . ?
B15 B16 B12 107.8(5) . . ?
B15 B16 H16 121.7 . . ?
B15 B16 B21 59.8(4) . . ?
B17 B16 B12 60.6(4) . . ?
B17 B16 B15 107.5(5) . . ?
B17 B16 H16 122.5 . . ?
B17 B16 B21 59.7(4) . . ?
B21 B16 B12 108.4(5) . . ?
B21 B16 H16 122.3 . . ?
B12 B17 H17 121.9 . . ?
B16 B17 B12 60.0(4) . . ?
B16 B17 H17 121.4 . . ?
B18 B17 B12 60.0(4) . . ?
B18 B17 B16 108.4(5) . . ?
B18 B17 H17 121.5 . . ?
B21 B17 B12 108.4(5) . . ?
B21 B17 B16 60.3(4) . . ?
B21 B17 H17 121.1 . . ?
B21 B17 B18 108.7(5) . . ?
B22 B17 B12 107.7(5) . . ?
B22 B17 B16 108.4(6) . . ?
B22 B17 H17 121.7 . . ?
B22 B17 B18 59.8(4) . . ?
B22 B17 B21 60.5(5) . . ?
B12 B18 H18 121.5 . . ?
B13 B18 B12 59.8(4) . . ?
B13 B18 B17 108.2(5) . . ?
B13 B18 H18 121.8 . . ?
B13 B18 B19 59.9(4) . . ?
B17 B18 B12 60.7(4) . . ?
B17 B18 H18 121.6 . . ?
B17 B18 B19 107.5(5) . . ?
B19 B18 B12 107.6(5) . . ?
B19 B18 H18 122.2 . . ?
B22 B18 B12 108.1(5) . . ?
B22 B18 B13 107.8(5) . . ?
B22 B18 B17 59.6(4) . . ?
B22 B18 H18 121.9 . . ?
B22 B18 B19 59.7(4) . . ?
B13 B19 B14 60.3(4) . . ?
B13 B19 B18 59.8(4) . . ?
B13 B19 H19 121.7 . . ?
B13 B19 B20 108.3(5) . . ?
B14 B19 B18 108.1(5) . . ?
B14 B19 H19 121.6 . . ?
B18 B19 H19 121.8 . . ?
B20 B19 B14 59.9(4) . . ?
B20 B19 B18 108.3(5) . . ?
B20 B19 H19 121.4 . . ?
B22 B19 B13 107.7(5) . . ?
B22 B19 B14 108.1(5) . . ?
B22 B19 B18 59.8(4) . . ?
B22 B19 H19 121.8 . . ?
B22 B19 B20 60.4(4) . . ?
B14 B20 B19 60.2(4) . . ?
B14 B20 H20 121.4 . . ?
B14 B20 B21 108.6(5) . . ?
B14 B20 B22 107.6(5) . . ?
B15 B20 B14 60.7(4) . . ?
B15 B20 B19 108.7(5) . . ?
B15 B20 H20 121.4 . . ?
B15 B20 B21 60.0(4) . . ?
B15 B20 B22 107.8(5) . . ?
B19 B20 H20 121.6 . . ?
B19 B20 B21 108.1(6) . . ?
B19 B20 B22 59.5(4) . . ?
B21 B20 H20 121.5 . . ?
B22 B20 H20 122.3 . . ?
B22 B20 B21 59.9(4) . . ?
B15 B21 B16 60.0(4) . . ?
B15 B21 B20 59.6(4) . . ?
B15 B21 H21 121.9 . . ?
B15 B21 B22 107.4(5) . . ?
B16 B21 H21 122.0 . . ?
B17 B21 B15 107.8(5) . . ?
B17 B21 B16 59.9(4) . . ?
B17 B21 B20 107.4(6) . . ?
B17 B21 H21 122.0 . . ?
B17 B21 B22 59.4(4) . . ?
B20 B21 B16 107.4(5) . . ?
B20 B21 H21 122.1 . . ?
B22 B21 B16 107.2(5) . . ?
B22 B21 B20 59.9(4) . . ?
B22 B21 H21 122.2 . . ?
B17 B22 B18 60.5(4) . . ?
B17 B22 B19 108.8(5) . . ?
B17 B22 B20 108.2(5) . . ?
B17 B22 B21 60.2(4) . . ?
B17 B22 H22 121.4 . . ?
B18 B22 B20 108.6(5) . . ?
B18 B22 B21 109.0(5) . . ?
B18 B22 H22 121.0 . . ?
B19 B22 B18 60.5(4) . . ?
B19 B22 B20 60.0(4) . . ?
B19 B22 B21 108.7(5) . . ?
B19 B22 H22 121.2 . . ?
B20 B22 H22 121.7 . . ?
B21 B22 B20 60.1(5) . . ?
B21 B22 H22 121.3 . . ?
O5 Na2 Na2 169.3(2) . 2_666 ?
O5 Na2 O6 60.25(16) . . ?
O5 Na2 O7 144.01(19) . . ?
O5 Na2 O7 137.70(19) . 2_666 ?
O5 Na2 O8 77.75(18) . 2_666 ?
O6 Na2 Na2 109.15(15) . 2_666 ?
O7 Na2 Na2 38.03(10) . 2_666 ?
O7 Na2 Na2 37.98(11) 2_666 2_666 ?
O7 Na2 O6 112.12(19) . . ?
O7 Na2 O6 98.08(17) 2_666 . ?
O7 Na2 O7 76.01(17) . 2_666 ?
O7 Na2 O8 138.22(18) . 2_666 ?
O7 Na2 O8 64.54(16) 2_666 2_666 ?
O8 Na2 Na2 101.54(14) 2_666 2_666 ?
O8 Na2 O6 87.4(2) 2_666 . ?
C8 O5 Na2 132.8(4) . . ?
N3 O6 Na2 104.9(4) . . ?
N3 O6 C9 110.2(5) . . ?
C9 O6 Na2 95.9(4) . . ?
Na2 O7 Na2 103.99(17) . 2_666 ?
C11 O7 Na2 121.9(4) . 2_666 ?
C11 O7 Na2 132.9(4) . . ?
N4 O8 Na2 115.1(3) . 2_666 ?
N4 O8 C12 110.4(5) . . ?
C12 O8 Na2 133.0(4) . 2_666 ?
O6 N3 H3D 120.7 . . ?
C8 N3 O6 118.6(6) . . ?
C8 N3 H3D 120.7 . . ?
O8 N4 H4A 122.5 . . ?
C11 N4 O8 115.1(5) . . ?
C11 N4 H4A 122.5 . . ?
C8 C7 B23 116.6(5) . . ?
C8 C7 B24 118.6(5) . . ?
C8 C7 B25 119.5(5) . . ?
C8 C7 B26 117.7(5) . . ?
C8 C7 B27 116.7(5) . . ?
B23 C7 B24 64.0(5) . . ?
B23 C7 B25 115.2(5) . . ?
B23 C7 B26 114.7(5) . . ?
B23 C7 B27 62.6(5) . . ?
B24 C7 B25 62.5(5) . . ?
B26 C7 B24 114.2(5) . . ?
B26 C7 B25 61.9(4) . . ?
B27 C7 B24 115.0(5) . . ?
B27 C7 B25 113.5(5) . . ?
B27 C7 B26 62.3(4) . . ?
O5 C8 N3 122.5(6) . . ?
O5 C8 C7 122.4(6) . . ?
N3 C8 C7 115.1(6) . . ?
O6 C9 H9A 109.5 . . ?
O6 C9 H9B 109.5 . . ?
O6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 B34 120.2(5) . . ?
C11 C10 B35 119.0(5) . . ?
C11 C10 B36 116.1(5) . . ?
C11 C10 B37 116.2(5) . . ?
C11 C10 B38 118.2(5) . . ?
B35 C10 B34 62.7(4) . . ?
B35 C10 B36 62.6(4) . . ?
B35 C10 B37 113.9(5) . . ?
B35 C10 B38 114.2(4) . . ?
B36 C10 B34 114.6(4) . . ?
B36 C10 B37 62.4(4) . . ?
B37 C10 B34 114.1(4) . . ?
B38 C10 B34 62.0(4) . . ?
B38 C10 B36 114.8(5) . . ?
B38 C10 B37 63.1(4) . . ?
O7 C11 N4 123.2(5) . . ?
O7 C11 C10 122.4(5) . . ?
N4 C11 C10 114.4(5) . . ?
O8 C12 H12A 109.5 . . ?
O8 C12 H12B 109.5 . . ?
O8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 B23 H23 124.2 . . ?
C7 B23 B24 58.8(4) . . ?
C7 B23 B27 58.9(4) . . ?
C7 B23 B28 105.4(6) . . ?
C7 B23 B29 105.1(5) . . ?
B24 B23 H23 121.6 . . ?
B27 B23 H23 121.6 . . ?
B27 B23 B24 107.8(5) . . ?
B27 B23 B28 60.2(5) . . ?
B27 B23 B29 107.7(6) . . ?
B28 B23 H23 122.3 . . ?
B28 B23 B24 107.8(5) . . ?
B28 B23 B29 59.6(4) . . ?
B29 B23 H23 122.5 . . ?
B29 B23 B24 60.0(5) . . ?
C7 B24 B23 57.3(4) . . ?
C7 B24 H24 125.4 . . ?
C7 B24 B25 58.9(4) . . ?
C7 B24 B29 103.4(6) . . ?
C7 B24 B30 104.9(5) . . ?
B23 B24 H24 122.6 . . ?
B25 B24 B23 106.8(6) . . ?
B25 B24 H24 121.5 . . ?
B25 B24 B29 108.0(6) . . ?
B29 B24 B23 59.3(5) . . ?
B29 B24 H24 122.7 . . ?
B30 B24 B23 107.5(6) . . ?
B30 B24 H24 121.9 . . ?
B30 B24 B25 60.3(5) . . ?
B30 B24 B29 60.4(5) . . ?
C7 B25 B24 58.6(4) . . ?
C7 B25 H25 125.3 . . ?
C7 B25 B26 58.9(4) . . ?
C7 B25 B30 103.5(5) . . ?
C7 B25 B31 103.9(5) . . ?
B24 B25 H25 122.1 . . ?
B26 B25 B24 108.5(5) . . ?
B26 B25 H25 120.5 . . ?
B26 B25 B30 108.5(5) . . ?
B30 B25 B24 58.8(4) . . ?
B30 B25 H25 123.0 . . ?
B31 B25 B24 106.6(6) . . ?
B31 B25 H25 123.0 . . ?
B31 B25 B26 60.5(5) . . ?
B31 B25 B30 59.6(5) . . ?
C7 B26 B25 59.2(4) . . ?
C7 B26 H26 125.1 . . ?
C7 B26 B27 58.4(4) . . ?
C7 B26 B31 103.4(6) . . ?
C7 B26 B32 104.0(6) . . ?
B25 B26 H26 120.9 . . ?
B25 B26 B31 59.6(5) . . ?
B27 B26 B25 108.0(6) . . ?
B27 B26 H26 122.3 . . ?
B27 B26 B31 106.0(6) . . ?
B31 B26 H26 123.7 . . ?
B32 B26 B25 108.2(6) . . ?
B32 B26 H26 122.6 . . ?
B32 B26 B27 59.1(5) . . ?
B32 B26 B31 59.6(5) . . ?
C7 B27 B23 58.4(4) . . ?
C7 B27 B26 59.3(4) . . ?
C7 B27 H27 124.7 . . ?
C7 B27 B28 104.8(5) . . ?
C7 B27 B32 105.7(5) . . ?
B23 B27 B26 108.8(6) . . ?
B23 B27 H27 121.2 . . ?
B23 B27 B28 59.9(5) . . ?
B26 B27 H27 120.7 . . ?
B28 B27 B26 109.3(5) . . ?
B28 B27 H27 121.9 . . ?
B32 B27 B23 109.3(6) . . ?
B32 B27 B26 60.3(5) . . ?
B32 B27 H27 121.3 . . ?
B32 B27 B28 61.2(5) . . ?
B23 B28 B27 59.9(4) . . ?
B23 B28 H28 121.8 . . ?
B23 B28 B32 107.3(5) . . ?
B23 B28 B33 107.7(6) . . ?
B27 B28 H28 122.1 . . ?
B27 B28 B32 58.7(5) . . ?
B27 B28 B33 107.9(6) . . ?
B29 B28 B23 60.8(5) . . ?
B29 B28 B27 108.5(6) . . ?
B29 B28 H28 121.4 . . ?
B29 B28 B32 108.5(6) . . ?
B29 B28 B33 59.0(5) . . ?
B32 B28 H28 121.7 . . ?
B33 B28 H28 121.7 . . ?
B33 B28 B32 61.5(5) . . ?
B23 B29 B24 60.6(4) . . ?
B23 B29 H29 121.8 . . ?
B24 B29 H29 122.1 . . ?
B28 B29 B23 59.6(5) . . ?
B28 B29 B24 108.3(5) . . ?
B28 B29 H29 121.2 . . ?
B28 B29 B30 108.2(6) . . ?
B30 B29 B23 107.1(6) . . ?
B30 B29 B24 58.5(5) . . ?
B30 B29 H29 122.6 . . ?
B33 B29 B23 108.4(6) . . ?
B33 B29 B24 107.5(6) . . ?
B33 B29 B28 61.1(5) . . ?
B33 B29 H29 121.3 . . ?
B33 B29 B30 59.9(5) . . ?
B24 B30 B25 60.9(5) . . ?
B24 B30 B29 61.1(5) . . ?
B24 B30 H30 120.6 . . ?
B24 B30 B31 108.4(6) . . ?
B24 B30 B33 108.8(6) . . ?
B25 B30 B29 109.0(5) . . ?
B25 B30 H30 120.9 . . ?
B29 B30 H30 122.0 . . ?
B31 B30 B25 59.9(5) . . ?
B31 B30 B29 106.8(6) . . ?
B31 B30 H30 122.4 . . ?
B31 B30 B33 59.9(5) . . ?
B33 B30 B25 108.6(6) . . ?
B33 B30 B29 59.0(5) . . ?
B33 B30 H30 121.8 . . ?
B25 B31 B26 59.9(4) . . ?
B25 B31 H31 121.5 . . ?
B26 B31 H31 121.4 . . ?
B30 B31 B25 60.6(5) . . ?
B30 B31 B26 108.8(5) . . ?
B30 B31 H31 121.0 . . ?
B30 B31 B32 110.2(6) . . ?
B32 B31 B25 108.7(5) . . ?
B32 B31 B26 59.8(5) . . ?
B32 B31 H31 120.4 . . ?
B33 B31 B25 109.4(6) . . ?
B33 B31 B26 110.1(6) . . ?
B33 B31 B30 60.2(5) . . ?
B33 B31 H31 120.0 . . ?
B33 B31 B32 62.5(5) . . ?
B26 B32 B28 108.4(6) . . ?
B26 B32 H32 120.9 . . ?
B26 B32 B33 107.7(6) . . ?
B27 B32 B26 60.5(4) . . ?
B27 B32 B28 60.0(5) . . ?
B27 B32 B31 107.9(5) . . ?
B27 B32 H32 121.6 . . ?
B27 B32 B33 107.1(6) . . ?
B28 B32 H32 122.3 . . ?
B28 B32 B33 59.1(5) . . ?
B31 B32 B26 60.7(5) . . ?
B31 B32 B28 106.4(6) . . ?
B31 B32 H32 122.4 . . ?
B31 B32 B33 58.6(5) . . ?
B33 B32 H32 122.8 . . ?
B28 B33 B32 59.4(5) . . ?
B28 B33 H33 122.2 . . ?
B29 B33 B28 59.9(5) . . ?
B29 B33 B30 61.1(5) . . ?
B29 B33 B31 108.5(6) . . ?
B29 B33 B32 107.5(5) . . ?
B29 B33 H33 121.1 . . ?
B30 B33 B28 108.2(6) . . ?
B30 B33 B32 107.0(6) . . ?
B30 B33 H33 121.4 . . ?
B31 B33 B28 106.8(6) . . ?
B31 B33 B30 59.9(5) . . ?
B31 B33 B32 58.8(5) . . ?
B31 B33 H33 122.3 . . ?
B32 B33 H33 122.8 . . ?
C10 B34 H34 125.2 . . ?
C10 B34 B35 58.2(3) . . ?
C10 B34 B38 58.7(3) . . ?
C10 B34 B39 104.4(4) . . ?
C10 B34 B40 104.5(4) . . ?
B35 B34 H34 121.8 . . ?
B38 B34 H34 121.5 . . ?
B38 B34 B35 107.7(5) . . ?
B39 B34 H34 122.2 . . ?
B39 B34 B35 108.2(5) . . ?
B39 B34 B38 59.7(4) . . ?
B39 B34 B40 60.9(4) . . ?
B40 B34 H34 121.9 . . ?
B40 B34 B35 59.8(4) . . ?
B40 B34 B38 108.6(5) . . ?
C10 B35 B34 59.0(3) . . ?
C10 B35 H35 124.6 . . ?
C10 B35 B36 58.9(4) . . ?
C10 B35 B40 104.9(5) . . ?
C10 B35 B41 105.0(5) . . ?
B34 B35 H35 121.5 . . ?
B36 B35 B34 108.5(5) . . ?
B36 B35 H35 121.0 . . ?
B40 B35 B34 59.5(4) . . ?
B40 B35 H35 122.2 . . ?
B40 B35 B36 108.8(5) . . ?
B41 B35 B34 108.1(5) . . ?
B41 B35 H35 122.1 . . ?
B41 B35 B36 60.2(4) . . ?
B41 B35 B40 60.5(4) . . ?
C10 B36 B35 58.6(4) . . ?
C10 B36 H36 124.8 . . ?
C10 B36 B37 58.9(4) . . ?
C10 B36 B41 104.3(5) . . ?
C10 B36 B42 104.6(5) . . ?
B35 B36 H36 121.7 . . ?
B35 B36 B37 107.8(5) . . ?
B35 B36 B41 59.6(4) . . ?
B35 B36 B42 107.9(5) . . ?
B37 B36 H36 121.7 . . ?
B37 B36 B41 107.5(5) . . ?
B37 B36 B42 59.5(4) . . ?
B41 B36 H36 122.6 . . ?
B41 B36 B42 60.3(4) . . ?
B42 B36 H36 122.4 . . ?
C10 B37 B36 58.7(4) . . ?
C10 B37 H37 124.9 . . ?
C10 B37 B38 58.3(4) . . ?
C10 B37 B42 105.1(5) . . ?
C10 B37 B43 104.7(5) . . ?
B36 B37 H37 121.3 . . ?
B36 B37 B38 107.9(5) . . ?
B38 B37 H37 121.5 . . ?
B42 B37 B36 60.3(4) . . ?
B42 B37 H37 121.8 . . ?
B42 B37 B38 108.6(5) . . ?
B43 B37 B36 108.5(5) . . ?
B43 B37 H37 122.1 . . ?
B43 B37 B38 60.1(4) . . ?
B43 B37 B42 60.5(4) . . ?
C10 B38 B34 59.3(3) . . ?
C10 B38 B37 58.6(4) . . ?
C10 B38 H38 124.7 . . ?
C10 B38 B39 105.0(5) . . ?
C10 B38 B43 104.1(5) . . ?
B34 B38 B37 108.2(5) . . ?
B34 B38 H38 121.2 . . ?
B34 B38 B43 107.9(5) . . ?
B37 B38 H38 121.9 . . ?
B39 B38 B34 59.8(4) . . ?
B39 B38 B37 107.7(5) . . ?
B39 B38 H38 122.3 . . ?
B39 B38 B43 60.4(4) . . ?
B43 B38 B37 59.0(4) . . ?
B43 B38 H38 122.8 . . ?
B34 B39 H39 121.6 . . ?
B34 B39 B40 59.7(4) . . ?
B34 B39 B43 108.5(4) . . ?
B34 B39 B44 107.4(5) . . ?
B38 B39 B34 60.5(4) . . ?
B38 B39 H39 121.4 . . ?
B38 B39 B40 108.2(4) . . ?
B38 B39 B43 60.4(4) . . ?
B38 B39 B44 107.7(5) . . ?
B40 B39 H39 121.9 . . ?
B43 B39 H39 121.6 . . ?
B43 B39 B40 107.8(5) . . ?
B43 B39 B44 59.4(4) . . ?
B44 B39 H39 122.4 . . ?
B44 B39 B40 59.8(4) . . ?
B34 B40 B35 60.7(4) . . ?
B34 B40 B39 59.3(4) . . ?
B34 B40 H40 121.6 . . ?
B34 B40 B41 108.3(5) . . ?
B34 B40 B44 107.3(5) . . ?
B35 B40 B39 107.6(5) . . ?
B35 B40 H40 122.0 . . ?
B35 B40 B41 59.6(4) . . ?
B35 B40 B44 106.8(5) . . ?
B39 B40 H40 122.0 . . ?
B41 B40 B39 107.7(5) . . ?
B41 B40 H40 121.8 . . ?
B41 B40 B44 59.4(4) . . ?
B44 B40 B39 60.0(4) . . ?
B44 B40 H40 122.5 . . ?
B35 B41 B36 60.2(4) . . ?
B35 B41 B40 59.9(4) . . ?
B35 B41 H41 121.8 . . ?
B35 B41 B42 108.1(5) . . ?
B36 B41 B40 108.2(5) . . ?
B36 B41 H41 121.8 . . ?
B36 B41 B42 59.9(4) . . ?
B40 B41 H41 121.4 . . ?
B40 B41 B42 108.4(5) . . ?
B42 B41 H41 121.7 . . ?
B44 B41 B35 107.7(5) . . ?
B44 B41 B36 107.5(5) . . ?
B44 B41 B40 60.3(4) . . ?
B44 B41 H41 122.1 . . ?
B44 B41 B42 59.7(4) . . ?
B36 B42 B41 59.8(4) . . ?
B36 B42 H42 121.8 . . ?
B37 B42 B36 60.2(4) . . ?
B37 B42 B41 107.7(5) . . ?
B37 B42 H42 121.9 . . ?
B37 B42 B43 59.6(4) . . ?
B37 B42 B44 107.3(5) . . ?
B41 B42 H42 122.0 . . ?
B43 B42 B36 107.7(5) . . ?
B43 B42 B41 107.5(5) . . ?
B43 B42 H42 122.0 . . ?
B44 B42 B36 107.3(5) . . ?
B44 B42 B41 59.5(4) . . ?
B44 B42 H42 122.3 . . ?
B44 B42 B43 59.8(4) . . ?
B37 B43 B38 60.9(4) . . ?
B37 B43 B39 108.2(5) . . ?
B37 B43 B42 59.8(4) . . ?
B37 B43 H43 121.6 . . ?
B37 B43 B44 107.5(5) . . ?
B38 B43 H43 121.7 . . ?
B39 B43 B38 59.2(4) . . ?
B39 B43 H43 121.5 . . ?
B42 B43 B38 108.6(5) . . ?
B42 B43 B39 108.7(5) . . ?
B42 B43 H43 121.4 . . ?
B44 B43 B38 107.5(5) . . ?
B44 B43 B39 60.5(4) . . ?
B44 B43 B42 59.8(4) . . ?
B44 B43 H43 122.1 . . ?
B39 B44 H44 121.5 . . ?
B40 B44 B39 60.2(4) . . ?
B40 B44 H44 121.2 . . ?
B41 B44 B39 108.6(5) . . ?
B41 B44 B40 60.3(4) . . ?
B41 B44 B42 60.8(4) . . ?
B41 B44 B43 109.0(5) . . ?
B41 B44 H44 121.1 . . ?
B42 B44 B39 108.9(5) . . ?
B42 B44 B40 109.3(5) . . ?
B42 B44 H44 120.8 . . ?
B43 B44 B39 60.1(4) . . ?
B43 B44 B40 108.7(5) . . ?
B43 B44 B42 60.5(4) . . ?
B43 B44 H44 121.3 . . ?
C13 N5 C15 108.9(5) . . ?
C13 N5 C17 108.3(5) . . ?
C15 N5 C17 111.1(5) . . ?
C19 N5 C13 111.2(5) . . ?
C19 N5 C15 109.3(5) . . ?
C19 N5 C17 108.0(5) . . ?
N5 C13 H13A 108.4 . . ?
N5 C13 H13B 108.4 . . ?
N5 C13 C14 115.5(5) . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 108.8 . . ?
N5 C15 H15B 108.8 . . ?
N5 C15 C16 113.9(6) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 108.5 . . ?
N5 C17 H17B 108.5 . . ?
N5 C17 C18 115.0(6) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 108.7 . . ?
N5 C19 H19B 108.7 . . ?
N5 C19 C20 114.4(5) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 N6 C25 109.8(5) . . ?
C21 N6 C27 107.9(5) . . ?
C23 N6 C21 111.7(5) . . ?
C23 N6 C25 108.3(5) . . ?
C23 N6 C27 108.1(5) . . ?
C25 N6 C27 111.0(5) . . ?
N6 C21 H21A 108.3 . . ?
N6 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 N6 115.8(6) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 108.3 . . ?
N6 C23 H23B 108.3 . . ?
N6 C23 C24 115.7(6) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 108.4 . . ?
N6 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 N6 115.3(6) . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 108.6 . . ?
N6 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 N6 114.5(6) . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
Na1 Na1 O1 C2 -8.2(14) 2_667 . . . ?
Na1 Na1 O2 N1 176.4(4) 2_667 . . . ?
Na1 Na1 O2 C3 58.7(4) 2_667 . . . ?
Na1 Na1 O3 C5 169.1(7) 2_667 . . . ?
Na1 O1 C2 N1 0.5(9) . . . . ?
Na1 O1 C2 C1 -179.4(4) . . . . ?
Na1 O2 N1 C2 3.2(7) . . . . ?
Na1 O3 C5 N2 5.1(9) 2_667 . . . ?
Na1 O3 C5 N2 -162.6(5) . . . . ?
Na1 O3 C5 C4 18.9(9) . . . . ?
Na1 O3 C5 C4 -173.4(4) 2_667 . . . ?
Na1 O4 N2 C5 -4.6(9) 2_667 . . . ?
O1 Na1 O2 N1 -2.1(4) . . . . ?
O1 Na1 O2 C3 -119.7(4) . . . . ?
O1 Na1 O3 Na1 -164.3(4) . . . 2_667 ?
O1 Na1 O3 C5 4.8(8) . . . . ?
O2 Na1 O1 C2 1.0(5) . . . . ?
O2 Na1 O3 Na1 -90.9(2) . . . 2_667 ?
O2 Na1 O3 C5 78.1(6) . . . . ?
O2 N1 C2 O1 -2.8(10) . . . . ?
O2 N1 C2 C1 177.1(5) . . . . ?
O3 Na1 O1 C2 89.2(6) . . . . ?
O3 Na1 O1 C2 -67.3(6) 2_667 . . . ?
O3 Na1 O2 N1 -144.7(4) . . . . ?
O3 Na1 O2 N1 140.3(4) 2_667 . . . ?
O3 Na1 O2 C3 97.7(4) . . . . ?
O3 Na1 O2 C3 22.7(4) 2_667 . . . ?
O3 Na1 O3 Na1 0.002(1) 2_667 . . 2_667 ?
O3 Na1 O3 C5 169.1(7) 2_667 . . . ?
O4 Na1 O1 C2 -93.4(5) 2_667 . . . ?
O4 Na1 O2 N1 76.1(4) 2_667 . . . ?
O4 Na1 O2 C3 -41.5(4) 2_667 . . . ?
O4 Na1 O3 Na1 19.4(4) 2_667 . . 2_667 ?
O4 Na1 O3 C5 -171.6(6) 2_667 . . . ?
O4 N2 C5 O3 -0.1(10) . . . . ?
O4 N2 C5 C4 178.4(6) . . . . ?
C1 B1 B2 B3 -33.5(5) . . . . ?
C1 B1 B2 B7 -134.7(5) . . . . ?
C1 B1 B2 B8 -96.8(6) . . . . ?
C1 B1 B5 B4 34.5(5) . . . . ?
C1 B1 B5 B6 135.9(6) . . . . ?
C1 B1 B5 B10 97.6(6) . . . . ?
C1 B1 B6 B5 -38.0(5) . . . . ?
C1 B1 B6 B7 98.8(6) . . . . ?
C1 B1 B6 B10 -0.8(7) . . . . ?
C1 B1 B6 B11 62.4(7) . . . . ?
C1 B1 B7 B2 39.3(5) . . . . ?
C1 B1 B7 B6 -99.5(6) . . . . ?
C1 B1 B7 B8 2.3(7) . . . . ?
C1 B1 B7 B11 -62.6(7) . . . . ?
C1 B2 B3 B4 -34.7(5) . . . . ?
C1 B2 B3 B8 -135.0(5) . . . . ?
C1 B2 B3 B9 -97.0(5) . . . . ?
C1 B2 B7 B1 -39.1(5) . . . . ?
C1 B2 B7 B6 -2.6(7) . . . . ?
C1 B2 B7 B8 99.2(6) . . . . ?
C1 B2 B7 B11 61.2(7) . . . . ?
C1 B2 B8 B3 38.8(5) . . . . ?
C1 B2 B8 B7 -99.3(5) . . . . ?
C1 B2 B8 B9 0.3(7) . . . . ?
C1 B2 B8 B11 -62.6(6) . . . . ?
C1 B3 B4 B5 -34.0(5) . . . . ?
C1 B3 B4 B9 -135.0(5) . . . . ?
C1 B3 B4 B10 -97.9(6) . . . . ?
C1 B3 B8 B2 -39.4(5) . . . . ?
C1 B3 B8 B7 -1.7(7) . . . . ?
C1 B3 B8 B9 97.9(6) . . . . ?
C1 B3 B8 B11 60.9(6) . . . . ?
C1 B3 B9 B4 38.5(5) . . . . ?
C1 B3 B9 B8 -100.1(6) . . . . ?
C1 B3 B9 B10 2.0(7) . . . . ?
C1 B3 B9 B11 -62.2(6) . . . . ?
C1 B4 B5 B1 -34.6(5) . . . . ?
C1 B4 B5 B6 -96.9(6) . . . . ?
C1 B4 B5 B10 -135.9(5) . . . . ?
C1 B4 B9 B3 -39.4(5) . . . . ?
C1 B4 B9 B8 -2.7(7) . . . . ?
C1 B4 B9 B10 99.9(6) . . . . ?
C1 B4 B9 B11 62.0(7) . . . . ?
C1 B4 B10 B5 38.8(5) . . . . ?
C1 B4 B10 B6 0.6(7) . . . . ?
C1 B4 B10 B9 -99.9(6) . . . . ?
C1 B4 B10 B11 -62.4(7) . . . . ?
C1 B5 B6 B1 38.0(5) . . . . ?
C1 B5 B6 B7 -0.6(7) . . . . ?
C1 B5 B6 B10 -99.7(6) . . . . ?
C1 B5 B6 B11 -62.9(7) . . . . ?
C1 B5 B10 B4 -38.1(5) . . . . ?
C1 B5 B10 B6 98.9(6) . . . . ?
C1 B5 B10 B9 -1.3(7) . . . . ?
C1 B5 B10 B11 62.1(7) . . . . ?
C2 C1 B1 B2 -111.6(6) . . . . ?
C2 C1 B1 B5 107.4(6) . . . . ?
C2 C1 B1 B6 145.9(6) . . . . ?
C2 C1 B1 B7 -150.9(5) . . . . ?
C2 C1 B2 B1 108.4(6) . . . . ?
C2 C1 B2 B3 -109.3(6) . . . . ?
C2 C1 B2 B7 148.2(6) . . . . ?
C2 C1 B2 B8 -148.6(6) . . . . ?
C2 C1 B3 B2 111.1(6) . . . . ?
C2 C1 B3 B4 -108.4(6) . . . . ?
C2 C1 B3 B8 150.3(6) . . . . ?
C2 C1 B3 B9 -147.1(6) . . . . ?
C2 C1 B4 B3 110.5(6) . . . . ?
C2 C1 B4 B5 -107.1(6) . . . . ?
C2 C1 B4 B9 150.5(5) . . . . ?
C2 C1 B4 B10 -146.0(6) . . . . ?
C2 C1 B5 B1 -110.1(6) . . . . ?
C2 C1 B5 B4 109.3(6) . . . . ?
C2 C1 B5 B6 -148.4(6) . . . . ?
C2 C1 B5 B10 148.0(6) . . . . ?
C3 O2 N1 C2 118.5(7) . . . . ?
C4 B12 B13 B14 -32.2(4) . . . . ?
C4 B12 B13 B18 -133.7(5) . . . . ?
C4 B12 B13 B19 -95.8(5) . . . . ?
C4 B12 B16 B15 32.9(4) . . . . ?
C4 B12 B16 B17 133.4(5) . . . . ?
C4 B12 B16 B21 96.2(5) . . . . ?
C4 B12 B17 B16 -40.0(5) . . . . ?
C4 B12 B17 B18 98.9(5) . . . . ?
C4 B12 B17 B21 -2.5(6) . . . . ?
C4 B12 B17 B22 61.4(6) . . . . ?
C4 B12 B18 B13 40.0(4) . . . . ?
C4 B12 B18 B17 -97.9(5) . . . . ?
C4 B12 B18 B19 2.7(6) . . . . ?
C4 B12 B18 B22 -60.4(6) . . . . ?
C4 B13 B14 B15 -34.0(4) . . . . ?
C4 B13 B14 B19 -134.1(5) . . . . ?
C4 B13 B14 B20 -97.0(5) . . . . ?
C4 B13 B18 B12 -39.6(4) . . . . ?
C4 B13 B18 B17 -1.6(6) . . . . ?
C4 B13 B18 B19 98.5(5) . . . . ?
C4 B13 B18 B22 61.5(6) . . . . ?
C4 B13 B19 B14 39.1(4) . . . . ?
C4 B13 B19 B18 -99.0(5) . . . . ?
C4 B13 B19 B20 1.9(6) . . . . ?
C4 B13 B19 B22 -62.0(6) . . . . ?
C4 B14 B15 B16 -33.0(5) . . . . ?
C4 B14 B15 B20 -134.2(5) . . . . ?
C4 B14 B15 B21 -96.7(6) . . . . ?
C4 B14 B19 B13 -39.6(4) . . . . ?
C4 B14 B19 B18 -2.3(7) . . . . ?
C4 B14 B19 B20 98.8(5) . . . . ?
C4 B14 B19 B22 61.0(6) . . . . ?
C4 B14 B20 B15 39.5(5) . . . . ?
C4 B14 B20 B19 -98.7(5) . . . . ?
C4 B14 B20 B21 2.0(7) . . . . ?
C4 B14 B20 B22 -61.4(6) . . . . ?
C4 B15 B16 B12 -32.5(4) . . . . ?
C4 B15 B16 B17 -96.5(5) . . . . ?
C4 B15 B16 B21 -133.9(5) . . . . ?
C4 B15 B20 B14 -38.9(5) . . . . ?
C4 B15 B20 B19 -1.3(7) . . . . ?
C4 B15 B20 B21 99.4(5) . . . . ?
C4 B15 B20 B22 61.7(6) . . . . ?
C4 B15 B21 B16 39.7(5) . . . . ?
C4 B15 B21 B17 2.1(7) . . . . ?
C4 B15 B21 B20 -98.0(6) . . . . ?
C4 B15 B21 B22 -60.5(6) . . . . ?
C4 B16 B17 B12 39.5(4) . . . . ?
C4 B16 B17 B18 2.6(7) . . . . ?
C4 B16 B17 B21 -98.9(5) . . . . ?
C4 B16 B17 B22 -60.8(6) . . . . ?
C4 B16 B21 B15 -39.7(5) . . . . ?
C4 B16 B21 B17 98.2(5) . . . . ?
C4 B16 B21 B20 -2.2(7) . . . . ?
C4 B16 B21 B22 60.9(6) . . . . ?
C5 C4 B12 B13 -111.2(6) . . . . ?
C5 C4 B12 B16 107.1(6) . . . . ?
C5 C4 B12 B17 147.3(5) . . . . ?
C5 C4 B12 B18 -151.3(5) . . . . ?
C5 C4 B13 B12 109.3(6) . . . . ?
C5 C4 B13 B14 -107.3(6) . . . . ?
C5 C4 B13 B18 150.1(5) . . . . ?
C5 C4 B13 B19 -147.3(5) . . . . ?
C5 C4 B14 B13 112.0(6) . . . . ?
C5 C4 B14 B15 -106.2(6) . . . . ?
C5 C4 B14 B19 151.8(5) . . . . ?
C5 C4 B14 B20 -146.0(5) . . . . ?
C5 C4 B15 B14 109.2(6) . . . . ?
C5 C4 B15 B16 -108.2(6) . . . . ?
C5 C4 B15 B20 148.9(5) . . . . ?
C5 C4 B15 B21 -148.6(5) . . . . ?
C5 C4 B16 B12 -110.9(6) . . . . ?
C5 C4 B16 B15 106.2(6) . . . . ?
C5 C4 B16 B17 -151.8(5) . . . . ?
C5 C4 B16 B21 146.3(5) . . . . ?
C6 O4 N2 C5 176.7(7) . . . . ?
B1 C1 C2 O1 -127.3(7) . . . . ?
B1 C1 C2 N1 52.8(8) . . . . ?
B1 C1 B2 B3 142.2(5) . . . . ?
B1 C1 B2 B7 39.8(5) . . . . ?
B1 C1 B2 B8 102.9(6) . . . . ?
B1 C1 B3 B2 -35.9(5) . . . . ?
B1 C1 B3 B4 104.7(6) . . . . ?
B1 C1 B3 B8 3.4(7) . . . . ?
B1 C1 B3 B9 65.9(6) . . . . ?
B1 C1 B4 B3 -104.6(6) . . . . ?
B1 C1 B4 B5 37.7(5) . . . . ?
B1 C1 B4 B9 -64.6(7) . . . . ?
B1 C1 B4 B10 -1.1(7) . . . . ?
B1 C1 B5 B4 -140.6(5) . . . . ?
B1 C1 B5 B6 -38.3(5) . . . . ?
B1 C1 B5 B10 -101.9(6) . . . . ?
B1 B2 B3 C1 33.4(5) . . . . ?
B1 B2 B3 B4 -1.3(7) . . . . ?
B1 B2 B3 B8 -101.6(6) . . . . ?
B1 B2 B3 B9 -63.6(7) . . . . ?
B1 B2 B7 B6 36.5(5) . . . . ?
B1 B2 B7 B8 138.2(6) . . . . ?
B1 B2 B7 B11 100.3(6) . . . . ?
B1 B2 B8 B3 100.4(6) . . . . ?
B1 B2 B8 B7 -37.7(5) . . . . ?
B1 B2 B8 B9 61.8(7) . . . . ?
B1 B2 B8 B11 -1.1(7) . . . . ?
B1 B5 B6 B7 -38.7(5) . . . . ?
B1 B5 B6 B10 -137.7(6) . . . . ?
B1 B5 B6 B11 -101.0(6) . . . . ?
B1 B5 B10 B4 -99.6(6) . . . . ?
B1 B5 B10 B6 37.4(5) . . . . ?
B1 B5 B10 B9 -62.8(7) . . . . ?
B1 B5 B10 B11 0.5(7) . . . . ?
B1 B6 B7 B2 -37.1(5) . . . . ?
B1 B6 B7 B8 -99.9(6) . . . . ?
B1 B6 B7 B11 -138.7(6) . . . . ?
B1 B6 B10 B4 0.1(8) . . . . ?
B1 B6 B10 B5 -38.2(5) . . . . ?
B1 B6 B10 B9 62.9(7) . . . . ?
B1 B6 B10 B11 100.4(6) . . . . ?
B1 B6 B11 B7 36.9(5) . . . . ?
B1 B6 B11 B8 -0.8(7) . . . . ?
B1 B6 B11 B9 -63.4(7) . . . . ?
B1 B6 B11 B10 -100.8(6) . . . . ?
B1 B7 B8 B2 37.5(5) . . . . ?
B1 B7 B8 B3 -0.4(7) . . . . ?
B1 B7 B8 B9 -64.4(6) . . . . ?
B1 B7 B8 B11 -100.9(6) . . . . ?
B1 B7 B11 B6 -36.5(5) . . . . ?
B1 B7 B11 B8 101.1(6) . . . . ?
B1 B7 B11 B9 64.6(7) . . . . ?
B1 B7 B11 B10 1.7(7) . . . . ?
B2 C1 C2 O1 160.1(6) . . . . ?
B2 C1 C2 N1 -19.8(8) . . . . ?
B2 C1 B1 B5 -141.0(5) . . . . ?
B2 C1 B1 B6 -102.4(6) . . . . ?
B2 C1 B1 B7 -39.2(5) . . . . ?
B2 C1 B3 B4 140.6(5) . . . . ?
B2 C1 B3 B8 39.2(5) . . . . ?
B2 C1 B3 B9 101.8(5) . . . . ?
B2 C1 B4 B3 -36.9(5) . . . . ?
B2 C1 B4 B5 105.4(6) . . . . ?
B2 C1 B4 B9 3.0(7) . . . . ?
B2 C1 B4 B10 66.5(7) . . . . ?
B2 C1 B5 B1 37.2(5) . . . . ?
B2 C1 B5 B4 -103.4(6) . . . . ?
B2 C1 B5 B6 -1.1(7) . . . . ?
B2 C1 B5 B10 -64.8(7) . . . . ?
B2 B1 B5 C1 -34.6(5) . . . . ?
B2 B1 B5 B4 -0.1(7) . . . . ?
B2 B1 B5 B6 101.2(6) . . . . ?
B2 B1 B5 B10 63.0(7) . . . . ?
B2 B1 B6 B5 -100.3(6) . . . . ?
B2 B1 B6 B7 36.6(5) . . . . ?
B2 B1 B6 B10 -63.0(7) . . . . ?
B2 B1 B6 B11 0.2(8) . . . . ?
B2 B1 B7 B6 -138.8(6) . . . . ?
B2 B1 B7 B8 -37.0(5) . . . . ?
B2 B1 B7 B11 -101.9(6) . . . . ?
B2 B3 B4 C1 35.2(5) . . . . ?
B2 B3 B4 B5 1.2(7) . . . . ?
B2 B3 B4 B9 -99.8(6) . . . . ?
B2 B3 B4 B10 -62.7(7) . . . . ?
B2 B3 B8 B7 37.7(5) . . . . ?
B2 B3 B8 B9 137.3(6) . . . . ?
B2 B3 B8 B11 100.2(6) . . . . ?
B2 B3 B9 B4 100.8(6) . . . . ?
B2 B3 B9 B8 -37.7(5) . . . . ?
B2 B3 B9 B10 64.3(7) . . . . ?
B2 B3 B9 B11 0.1(7) . . . . ?
B2 B7 B8 B3 -37.9(5) . . . . ?
B2 B7 B8 B9 -101.9(6) . . . . ?
B2 B7 B8 B11 -138.4(6) . . . . ?
B2 B7 B11 B6 -100.5(6) . . . . ?
B2 B7 B11 B8 37.0(5) . . . . ?
B2 B7 B11 B9 0.6(7) . . . . ?
B2 B7 B11 B10 -62.4(7) . . . . ?
B2 B8 B9 B3 38.6(5) . . . . ?
B2 B8 B9 B4 1.5(8) . . . . ?
B2 B8 B9 B10 -61.9(7) . . . . ?
B2 B8 B9 B11 -99.8(6) . . . . ?
B2 B8 B11 B6 1.2(7) . . . . ?
B2 B8 B11 B7 -37.1(5) . . . . ?
B2 B8 B11 B9 101.7(6) . . . . ?
B2 B8 B11 B10 64.8(7) . . . . ?
B3 C1 C2 O1 87.7(8) . . . . ?
B3 C1 C2 N1 -92.2(7) . . . . ?
B3 C1 B1 B2 35.7(5) . . . . ?
B3 C1 B1 B5 -105.3(6) . . . . ?
B3 C1 B1 B6 -66.8(7) . . . . ?
B3 C1 B1 B7 -3.6(7) . . . . ?
B3 C1 B2 B1 -142.2(5) . . . . ?
B3 C1 B2 B7 -102.4(6) . . . . ?
B3 C1 B2 B8 -39.3(5) . . . . ?
B3 C1 B4 B5 142.3(5) . . . . ?
B3 C1 B4 B9 40.0(5) . . . . ?
B3 C1 B4 B10 103.5(6) . . . . ?
B3 C1 B5 B1 104.6(6) . . . . ?
B3 C1 B5 B4 -36.0(5) . . . . ?
B3 C1 B5 B6 66.4(7) . . . . ?
B3 C1 B5 B10 2.7(7) . . . . ?
B3 B2 B7 B1 -100.8(6) . . . . ?
B3 B2 B7 B6 -64.3(7) . . . . ?
B3 B2 B7 B8 37.4(5) . . . . ?
B3 B2 B7 B11 -0.5(7) . . . . ?
B3 B2 B8 B7 -138.1(6) . . . . ?
B3 B2 B8 B9 -38.6(5) . . . . ?
B3 B2 B8 B11 -101.5(6) . . . . ?
B3 B4 B5 C1 33.9(5) . . . . ?
B3 B4 B5 B1 -0.7(7) . . . . ?
B3 B4 B5 B6 -63.1(7) . . . . ?
B3 B4 B5 B10 -102.0(6) . . . . ?
B3 B4 B9 B8 36.6(5) . . . . ?
B3 B4 B9 B10 139.3(6) . . . . ?
B3 B4 B9 B11 101.3(6) . . . . ?
B3 B4 B10 B5 101.5(6) . . . . ?
B3 B4 B10 B6 63.3(7) . . . . ?
B3 B4 B10 B9 -37.1(5) . . . . ?
B3 B4 B10 B11 0.4(8) . . . . ?
B3 B8 B9 B4 -37.1(5) . . . . ?
B3 B8 B9 B10 -100.6(6) . . . . ?
B3 B8 B9 B11 -138.4(6) . . . . ?
B3 B8 B11 B6 -63.0(7) . . . . ?
B3 B8 B11 B7 -101.2(6) . . . . ?
B3 B8 B11 B9 37.5(5) . . . . ?
B3 B8 B11 B10 0.7(7) . . . . ?
B3 B9 B10 B4 36.7(5) . . . . ?
B3 B9 B10 B5 -0.5(7) . . . . ?
B3 B9 B10 B6 -63.7(7) . . . . ?
B3 B9 B10 B11 -101.1(6) . . . . ?
B3 B9 B11 B6 63.6(7) . . . . ?
B3 B9 B11 B7 -0.4(7) . . . . ?
B3 B9 B11 B8 -37.0(5) . . . . ?
B3 B9 B11 B10 101.4(6) . . . . ?
B4 C1 C2 O1 15.5(9) . . . . ?
B4 C1 C2 N1 -164.4(6) . . . . ?
B4 C1 B1 B2 103.7(6) . . . . ?
B4 C1 B1 B5 -37.3(5) . . . . ?
B4 C1 B1 B6 1.2(7) . . . . ?
B4 C1 B1 B7 64.4(7) . . . . ?
B4 C1 B2 B1 -105.0(6) . . . . ?
B4 C1 B2 B3 37.2(5) . . . . ?
B4 C1 B2 B7 -65.2(7) . . . . ?
B4 C1 B2 B8 -2.1(7) . . . . ?
B4 C1 B3 B2 -140.6(5) . . . . ?
B4 C1 B3 B8 -101.4(6) . . . . ?
B4 C1 B3 B9 -38.8(5) . . . . ?
B4 C1 B5 B1 140.6(5) . . . . ?
B4 C1 B5 B6 102.4(6) . . . . ?
B4 C1 B5 B10 38.7(5) . . . . ?
B4 B3 B8 B2 -100.7(6) . . . . ?
B4 B3 B8 B7 -63.0(7) . . . . ?
B4 B3 B8 B9 36.6(5) . . . . ?
B4 B3 B8 B11 -0.4(7) . . . . ?
B4 B3 B9 B8 -138.5(6) . . . . ?
B4 B3 B9 B10 -36.5(5) . . . . ?
B4 B3 B9 B11 -100.7(6) . . . . ?
B4 B5 B6 B1 99.4(6) . . . . ?
B4 B5 B6 B7 60.7(7) . . . . ?
B4 B5 B6 B10 -38.3(5) . . . . ?
B4 B5 B6 B11 -1.6(7) . . . . ?
B4 B5 B10 B6 137.0(6) . . . . ?
B4 B5 B10 B9 36.8(5) . . . . ?
B4 B5 B10 B11 100.1(6) . . . . ?
B4 B9 B10 B5 -37.1(5) . . . . ?
B4 B9 B10 B6 -100.4(6) . . . . ?
B4 B9 B10 B11 -137.8(6) . . . . ?
B4 B9 B11 B6 -0.1(7) . . . . ?
B4 B9 B11 B7 -64.2(7) . . . . ?
B4 B9 B11 B8 -100.7(6) . . . . ?
B4 B9 B11 B10 37.7(5) . . . . ?
B4 B10 B11 B6 100.5(6) . . . . ?
B4 B10 B11 B7 62.2(7) . . . . ?
B4 B10 B11 B8 -0.6(7) . . . . ?
B4 B10 B11 B9 -37.3(5) . . . . ?
B5 C1 C2 O1 -55.2(9) . . . . ?
B5 C1 C2 N1 124.9(7) . . . . ?
B5 C1 B1 B2 141.0(5) . . . . ?
B5 C1 B1 B6 38.6(5) . . . . ?
B5 C1 B1 B7 101.8(6) . . . . ?
B5 C1 B2 B1 -37.5(5) . . . . ?
B5 C1 B2 B3 104.8(6) . . . . ?
B5 C1 B2 B7 2.4(7) . . . . ?
B5 C1 B2 B8 65.5(7) . . . . ?
B5 C1 B3 B2 -104.7(6) . . . . ?
B5 C1 B3 B4 35.9(5) . . . . ?
B5 C1 B3 B8 -65.5(7) . . . . ?
B5 C1 B3 B9 -2.9(7) . . . . ?
B5 C1 B4 B3 -142.3(5) . . . . ?
B5 C1 B4 B9 -102.4(6) . . . . ?
B5 C1 B4 B10 -38.9(5) . . . . ?
B5 B1 B2 C1 34.3(5) . . . . ?
B5 B1 B2 B3 0.9(7) . . . . ?
B5 B1 B2 B7 -100.3(6) . . . . ?
B5 B1 B2 B8 -62.5(7) . . . . ?
B5 B1 B6 B7 136.8(6) . . . . ?
B5 B1 B6 B10 37.2(5) . . . . ?
B5 B1 B6 B11 100.4(6) . . . . ?
B5 B1 B7 B2 100.5(6) . . . . ?
B5 B1 B7 B6 -38.3(5) . . . . ?
B5 B1 B7 B8 63.5(6) . . . . ?
B5 B1 B7 B11 -1.3(7) . . . . ?
B5 B4 B9 B3 -102.2(6) . . . . ?
B5 B4 B9 B8 -65.6(7) . . . . ?
B5 B4 B9 B10 37.1(5) . . . . ?
B5 B4 B9 B11 -0.9(7) . . . . ?
B5 B4 B10 B6 -38.2(5) . . . . ?
B5 B4 B10 B9 -138.6(6) . . . . ?
B5 B4 B10 B11 -101.1(6) . . . . ?
B5 B6 B7 B1 39.1(5) . . . . ?
B5 B6 B7 B2 2.1(8) . . . . ?
B5 B6 B7 B8 -60.8(7) . . . . ?
B5 B6 B7 B11 -99.6(6) . . . . ?
B5 B6 B10 B4 38.4(5) . . . . ?
B5 B6 B10 B9 101.1(6) . . . . ?
B5 B6 B10 B11 138.6(6) . . . . ?
B5 B6 B11 B7 101.3(6) . . . . ?
B5 B6 B11 B8 63.6(7) . . . . ?
B5 B6 B11 B9 1.1(7) . . . . ?
B5 B6 B11 B10 -36.4(5) . . . . ?
B5 B10 B11 B6 36.9(5) . . . . ?
B5 B10 B11 B7 -1.4(8) . . . . ?
B5 B10 B11 B8 -64.2(7) . . . . ?
B5 B10 B11 B9 -100.9(6) . . . . ?
B6 B1 B2 C1 97.4(6) . . . . ?
B6 B1 B2 B3 64.0(7) . . . . ?
B6 B1 B2 B7 -37.2(5) . . . . ?
B6 B1 B2 B8 0.6(7) . . . . ?
B6 B1 B5 C1 -135.9(6) . . . . ?
B6 B1 B5 B4 -101.4(6) . . . . ?
B6 B1 B5 B10 -38.3(5) . . . . ?
B6 B1 B7 B2 138.8(6) . . . . ?
B6 B1 B7 B8 101.8(6) . . . . ?
B6 B1 B7 B11 36.9(5) . . . . ?
B6 B5 B10 B4 -137.0(6) . . . . ?
B6 B5 B10 B9 -100.2(6) . . . . ?
B6 B5 B10 B11 -36.9(5) . . . . ?
B6 B7 B8 B2 100.2(6) . . . . ?
B6 B7 B8 B3 62.2(6) . . . . ?
B6 B7 B8 B9 -1.8(7) . . . . ?
B6 B7 B8 B11 -38.3(5) . . . . ?
B6 B7 B11 B8 137.5(5) . . . . ?
B6 B7 B11 B9 101.1(6) . . . . ?
B6 B7 B11 B10 38.1(5) . . . . ?
B6 B10 B11 B7 -38.3(5) . . . . ?
B6 B10 B11 B8 -101.1(6) . . . . ?
B6 B10 B11 B9 -137.9(5) . . . . ?
B7 B1 B2 C1 134.7(5) . . . . ?
B7 B1 B2 B3 101.2(6) . . . . ?
B7 B1 B2 B8 37.8(5) . . . . ?
B7 B1 B5 C1 -97.1(6) . . . . ?
B7 B1 B5 B4 -62.6(6) . . . . ?
B7 B1 B5 B6 38.8(5) . . . . ?
B7 B1 B5 B10 0.5(7) . . . . ?
B7 B1 B6 B5 -136.8(6) . . . . ?
B7 B1 B6 B10 -99.6(6) . . . . ?
B7 B1 B6 B11 -36.4(5) . . . . ?
B7 B2 B3 C1 97.2(6) . . . . ?
B7 B2 B3 B4 62.6(7) . . . . ?
B7 B2 B3 B8 -37.8(5) . . . . ?
B7 B2 B3 B9 0.2(7) . . . . ?
B7 B2 B8 B3 138.1(6) . . . . ?
B7 B2 B8 B9 99.5(6) . . . . ?
B7 B2 B8 B11 36.6(5) . . . . ?
B7 B6 B10 B4 -63.2(7) . . . . ?
B7 B6 B10 B5 -101.5(5) . . . . ?
B7 B6 B10 B9 -0.4(7) . . . . ?
B7 B6 B10 B11 37.1(5) . . . . ?
B7 B6 B11 B8 -37.7(5) . . . . ?
B7 B6 B11 B9 -100.3(6) . . . . ?
B7 B6 B11 B10 -137.7(5) . . . . ?
B7 B8 B9 B3 102.1(6) . . . . ?
B7 B8 B9 B4 65.0(7) . . . . ?
B7 B8 B9 B10 1.5(7) . . . . ?
B7 B8 B9 B11 -36.3(5) . . . . ?
B7 B8 B11 B6 38.2(5) . . . . ?
B7 B8 B11 B9 138.7(6) . . . . ?
B7 B8 B11 B10 101.9(6) . . . . ?
B8 B2 B3 C1 135.0(5) . . . . ?
B8 B2 B3 B4 100.4(6) . . . . ?
B8 B2 B3 B9 38.1(5) . . . . ?
B8 B2 B7 B1 -138.2(6) . . . . ?
B8 B2 B7 B6 -101.8(6) . . . . ?
B8 B2 B7 B11 -38.0(5) . . . . ?
B8 B3 B4 C1 97.9(6) . . . . ?
B8 B3 B4 B5 64.0(7) . . . . ?
B8 B3 B4 B9 -37.1(5) . . . . ?
B8 B3 B4 B10 0.0(8) . . . . ?
B8 B3 B9 B4 138.5(6) . . . . ?
B8 B3 B9 B10 102.0(6) . . . . ?
B8 B3 B9 B11 37.8(5) . . . . ?
B8 B7 B11 B6 -137.5(5) . . . . ?
B8 B7 B11 B9 -36.4(5) . . . . ?
B8 B7 B11 B10 -99.4(6) . . . . ?
B8 B9 B10 B4 99.7(6) . . . . ?
B8 B9 B10 B5 62.5(7) . . . . ?
B8 B9 B10 B6 -0.7(7) . . . . ?
B8 B9 B10 B11 -38.1(5) . . . . ?
B8 B9 B11 B6 100.6(6) . . . . ?
B8 B9 B11 B7 36.5(5) . . . . ?
B8 B9 B11 B10 138.4(6) . . . . ?
B9 B3 B4 C1 135.0(5) . . . . ?
B9 B3 B4 B5 101.0(6) . . . . ?
B9 B3 B4 B10 37.1(5) . . . . ?
B9 B3 B8 B2 -137.3(6) . . . . ?
B9 B3 B8 B7 -99.6(6) . . . . ?
B9 B3 B8 B11 -37.0(5) . . . . ?
B9 B4 B5 C1 98.5(5) . . . . ?
B9 B4 B5 B1 63.9(6) . . . . ?
B9 B4 B5 B6 1.5(7) . . . . ?
B9 B4 B5 B10 -37.4(5) . . . . ?
B9 B4 B10 B5 138.6(6) . . . . ?
B9 B4 B10 B6 100.5(6) . . . . ?
B9 B4 B10 B11 37.5(5) . . . . ?
B9 B8 B11 B6 -100.5(6) . . . . ?
B9 B8 B11 B7 -138.7(6) . . . . ?
B9 B8 B11 B10 -36.8(5) . . . . ?
B9 B10 B11 B6 137.9(5) . . . . ?
B9 B10 B11 B7 99.6(6) . . . . ?
B9 B10 B11 B8 36.7(5) . . . . ?
B10 B4 B5 C1 135.9(5) . . . . ?
B10 B4 B5 B1 101.3(6) . . . . ?
B10 B4 B5 B6 38.9(5) . . . . ?
B10 B4 B9 B3 -139.3(6) . . . . ?
B10 B4 B9 B8 -102.6(6) . . . . ?
B10 B4 B9 B11 -38.0(5) . . . . ?
B10 B5 B6 B1 137.7(6) . . . . ?
B10 B5 B6 B7 99.1(6) . . . . ?
B10 B5 B6 B11 36.8(5) . . . . ?
B10 B6 B7 B1 101.3(6) . . . . ?
B10 B6 B7 B2 64.2(7) . . . . ?
B10 B6 B7 B8 1.4(7) . . . . ?
B10 B6 B7 B11 -37.5(5) . . . . ?
B10 B6 B11 B7 137.7(5) . . . . ?
B10 B6 B11 B8 100.0(6) . . . . ?
B10 B6 B11 B9 37.4(5) . . . . ?
B10 B9 B11 B6 -37.8(5) . . . . ?
B10 B9 B11 B7 -101.8(6) . . . . ?
B10 B9 B11 B8 -138.4(6) . . . . ?
B11 B6 B7 B1 138.7(6) . . . . ?
B11 B6 B7 B2 101.7(6) . . . . ?
B11 B6 B7 B8 38.8(5) . . . . ?
B11 B6 B10 B4 -100.3(6) . . . . ?
B11 B6 B10 B5 -138.6(6) . . . . ?
B11 B6 B10 B9 -37.5(5) . . . . ?
B11 B7 B8 B2 138.4(5) . . . . ?
B11 B7 B8 B3 100.5(6) . . . . ?
B11 B7 B8 B9 36.5(5) . . . . ?
B11 B8 B9 B3 138.4(6) . . . . ?
B11 B8 B9 B4 101.3(6) . . . . ?
B11 B8 B9 B10 37.8(5) . . . . ?
B11 B9 B10 B4 137.8(6) . . . . ?
B11 B9 B10 B5 100.7(6) . . . . ?
B11 B9 B10 B6 37.4(5) . . . . ?
B12 C4 C5 O3 -119.8(7) . . . . ?
B12 C4 C5 N2 61.7(8) . . . . ?
B12 C4 B13 B14 143.4(5) . . . . ?
B12 C4 B13 B18 40.7(5) . . . . ?
B12 C4 B13 B19 103.4(5) . . . . ?
B12 C4 B14 B13 -35.6(5) . . . . ?
B12 C4 B14 B15 106.2(5) . . . . ?
B12 C4 B14 B19 4.3(7) . . . . ?
B12 C4 B14 B20 66.5(6) . . . . ?
B12 C4 B15 B14 -106.3(5) . . . . ?
B12 C4 B15 B16 36.3(5) . . . . ?
B12 C4 B15 B20 -66.6(6) . . . . ?
B12 C4 B15 B21 -4.0(7) . . . . ?
B12 C4 B16 B15 -142.8(5) . . . . ?
B12 C4 B16 B17 -40.8(5) . . . . ?
B12 C4 B16 B21 -102.7(5) . . . . ?
B12 B13 B14 C4 32.2(4) . . . . ?
B12 B13 B14 B15 -1.7(7) . . . . ?
B12 B13 B14 B19 -101.9(5) . . . . ?
B12 B13 B14 B20 -64.7(6) . . . . ?
B12 B13 B18 B17 38.0(5) . . . . ?
B12 B13 B18 B19 138.1(5) . . . . ?
B12 B13 B18 B22 101.0(5) . . . . ?
B12 B13 B19 B14 100.2(5) . . . . ?
B12 B13 B19 B18 -38.0(5) . . . . ?
B12 B13 B19 B20 62.9(6) . . . . ?
B12 B13 B19 B22 -1.0(7) . . . . ?
B12 B16 B17 B18 -36.9(5) . . . . ?
B12 B16 B17 B21 -138.4(5) . . . . ?
B12 B16 B17 B22 -100.3(5) . . . . ?
B12 B16 B21 B15 -100.3(5) . . . . ?
B12 B16 B21 B17 37.6(5) . . . . ?
B12 B16 B21 B20 -62.8(7) . . . . ?
B12 B16 B21 B22 0.3(7) . . . . ?
B12 B17 B18 B13 -37.6(5) . . . . ?
B12 B17 B18 B19 -100.8(5) . . . . ?
B12 B17 B18 B22 -137.9(5) . . . . ?
B12 B17 B21 B15 0.2(7) . . . . ?
B12 B17 B21 B16 -37.3(5) . . . . ?
B12 B17 B21 B20 63.1(6) . . . . ?
B12 B17 B21 B22 100.4(5) . . . . ?
B12 B17 B22 B18 37.5(5) . . . . ?
B12 B17 B22 B19 -0.3(7) . . . . ?
B12 B17 B22 B20 -64.0(7) . . . . ?
B12 B17 B22 B21 -101.5(6) . . . . ?
B12 B18 B19 B13 37.3(5) . . . . ?
B12 B18 B19 B14 -0.3(7) . . . . ?
B12 B18 B19 B20 -63.6(6) . . . . ?
B12 B18 B19 B22 -101.1(5) . . . . ?
B12 B18 B22 B17 -38.0(5) . . . . ?
B12 B18 B22 B19 100.2(5) . . . . ?
B12 B18 B22 B20 62.9(6) . . . . ?
B12 B18 B22 B21 -1.0(7) . . . . ?
B13 C4 C5 O3 167.0(6) . . . . ?
B13 C4 C5 N2 -11.6(8) . . . . ?
B13 C4 B12 B16 -141.7(5) . . . . ?
B13 C4 B12 B17 -101.5(5) . . . . ?
B13 C4 B12 B18 -40.1(4) . . . . ?
B13 C4 B14 B15 141.8(5) . . . . ?
B13 C4 B14 B19 39.8(5) . . . . ?
B13 C4 B14 B20 102.0(5) . . . . ?
B13 C4 B15 B14 -37.1(5) . . . . ?
B13 C4 B15 B16 105.6(5) . . . . ?
B13 C4 B15 B20 2.6(7) . . . . ?
B13 C4 B15 B21 65.2(6) . . . . ?
B13 C4 B16 B12 37.0(5) . . . . ?
B13 C4 B16 B15 -105.8(5) . . . . ?
B13 C4 B16 B17 -3.8(7) . . . . ?
B13 C4 B16 B21 -65.7(6) . . . . ?
B13 B12 B16 C4 -34.2(4) . . . . ?
B13 B12 B16 B15 -1.3(6) . . . . ?
B13 B12 B16 B17 99.2(5) . . . . ?
B13 B12 B16 B21 62.0(6) . . . . ?
B13 B12 B17 B16 -101.7(5) . . . . ?
B13 B12 B17 B18 37.1(5) . . . . ?
B13 B12 B17 B21 -64.3(6) . . . . ?
B13 B12 B17 B22 -0.3(7) . . . . ?
B13 B12 B18 B17 -137.9(5) . . . . ?
B13 B12 B18 B19 -37.3(5) . . . . ?
B13 B12 B18 B22 -100.4(5) . . . . ?
B13 B14 B15 C4 34.0(4) . . . . ?
B13 B14 B15 B16 0.9(7) . . . . ?
B13 B14 B15 B20 -100.2(6) . . . . ?
B13 B14 B15 B21 -62.8(6) . . . . ?
B13 B14 B19 B18 37.3(5) . . . . ?
B13 B14 B19 B20 138.4(5) . . . . ?
B13 B14 B19 B22 100.5(6) . . . . ?
B13 B14 B20 B15 101.2(5) . . . . ?
B13 B14 B20 B19 -37.0(5) . . . . ?
B13 B14 B20 B21 63.7(7) . . . . ?
B13 B14 B20 B22 0.3(7) . . . . ?
B13 B18 B19 B14 -37.6(5) . . . . ?
B13 B18 B19 B20 -100.9(5) . . . . ?
B13 B18 B19 B22 -138.4(5) . . . . ?
B13 B18 B22 B17 -101.1(5) . . . . ?
B13 B18 B22 B19 37.1(5) . . . . ?
B13 B18 B22 B20 -0.3(7) . . . . ?
B13 B18 B22 B21 -64.2(6) . . . . ?
B13 B19 B20 B14 37.5(5) . . . . ?
B13 B19 B20 B15 -0.4(7) . . . . ?
B13 B19 B20 B21 -64.0(6) . . . . ?
B13 B19 B20 B22 -100.5(5) . . . . ?
B13 B19 B22 B17 0.8(7) . . . . ?
B13 B19 B22 B18 -37.0(5) . . . . ?
B13 B19 B22 B20 101.4(6) . . . . ?
B13 B19 B22 B21 64.7(7) . . . . ?
B14 C4 C5 O3 94.2(7) . . . . ?
B14 C4 C5 N2 -84.4(7) . . . . ?
B14 C4 B12 B13 35.7(5) . . . . ?
B14 C4 B12 B16 -106.0(5) . . . . ?
B14 C4 B12 B17 -65.8(6) . . . . ?
B14 C4 B12 B18 -4.4(7) . . . . ?
B14 C4 B13 B12 -143.4(5) . . . . ?
B14 C4 B13 B18 -102.6(5) . . . . ?
B14 C4 B13 B19 -40.0(5) . . . . ?
B14 C4 B15 B16 142.7(5) . . . . ?
B14 C4 B15 B20 39.7(5) . . . . ?
B14 C4 B15 B21 102.3(5) . . . . ?
B14 C4 B16 B12 106.5(5) . . . . ?
B14 C4 B16 B15 -36.3(5) . . . . ?
B14 C4 B16 B17 65.7(6) . . . . ?
B14 C4 B16 B21 3.8(7) . . . . ?
B14 B13 B18 B12 -100.6(5) . . . . ?
B14 B13 B18 B17 -62.6(6) . . . . ?
B14 B13 B18 B19 37.5(5) . . . . ?
B14 B13 B18 B22 0.5(7) . . . . ?
B14 B13 B19 B18 -138.2(5) . . . . ?
B14 B13 B19 B20 -37.3(5) . . . . ?
B14 B13 B19 B22 -101.2(6) . . . . ?
B14 B15 B16 C4 32.7(5) . . . . ?
B14 B15 B16 B12 0.2(6) . . . . ?
B14 B15 B16 B17 -63.7(6) . . . . ?
B14 B15 B16 B21 -101.1(6) . . . . ?
B14 B15 B20 B19 37.6(5) . . . . ?
B14 B15 B20 B21 138.3(6) . . . . ?
B14 B15 B20 B22 100.6(6) . . . . ?
B14 B15 B21 B16 100.5(6) . . . . ?
B14 B15 B21 B17 63.0(7) . . . . ?
B14 B15 B21 B20 -37.2(5) . . . . ?
B14 B15 B21 B22 0.4(7) . . . . ?
B14 B19 B20 B15 -37.9(5) . . . . ?
B14 B19 B20 B21 -101.5(6) . . . . ?
B14 B19 B20 B22 -137.9(5) . . . . ?
B14 B19 B22 B17 -63.0(7) . . . . ?
B14 B19 B22 B18 -100.8(5) . . . . ?
B14 B19 B22 B20 37.6(5) . . . . ?
B14 B19 B22 B21 0.9(7) . . . . ?
B14 B20 B21 B15 37.7(5) . . . . ?
B14 B20 B21 B16 0.1(7) . . . . ?
B14 B20 B21 B17 -63.0(7) . . . . ?
B14 B20 B21 B22 -100.0(6) . . . . ?
B14 B20 B22 B17 64.1(7) . . . . ?
B14 B20 B22 B18 0.0(7) . . . . ?
B14 B20 B22 B19 -37.6(5) . . . . ?
B14 B20 B22 B21 101.7(6) . . . . ?
B15 C4 C5 O3 23.0(9) . . . . ?
B15 C4 C5 N2 -155.5(6) . . . . ?
B15 C4 B12 B13 105.7(5) . . . . ?
B15 C4 B12 B16 -36.0(5) . . . . ?
B15 C4 B12 B17 4.1(7) . . . . ?
B15 C4 B12 B18 65.5(6) . . . . ?
B15 C4 B13 B12 -106.2(5) . . . . ?
B15 C4 B13 B14 37.1(5) . . . . ?
B15 C4 B13 B18 -65.5(6) . . . . ?
B15 C4 B13 B19 -2.9(6) . . . . ?
B15 C4 B14 B13 -141.8(5) . . . . ?
B15 C4 B14 B19 -102.0(5) . . . . ?
B15 C4 B14 B20 -39.8(5) . . . . ?
B15 C4 B16 B12 142.8(5) . . . . ?
B15 C4 B16 B17 102.0(6) . . . . ?
B15 C4 B16 B21 40.1(5) . . . . ?
B15 B14 B19 B13 -101.2(5) . . . . ?
B15 B14 B19 B18 -63.9(6) . . . . ?
B15 B14 B19 B20 37.1(5) . . . . ?
B15 B14 B19 B22 -0.7(7) . . . . ?
B15 B14 B20 B19 -138.2(5) . . . . ?
B15 B14 B20 B21 -37.5(5) . . . . ?
B15 B14 B20 B22 -100.9(6) . . . . ?
B15 B16 B17 B12 101.0(5) . . . . ?
B15 B16 B17 B18 64.1(7) . . . . ?
B15 B16 B17 B21 -37.4(5) . . . . ?
B15 B16 B17 B22 0.7(7) . . . . ?
B15 B16 B21 B17 137.9(5) . . . . ?
B15 B16 B21 B20 37.5(5) . . . . ?
B15 B16 B21 B22 100.6(6) . . . . ?
B15 B20 B21 B16 -37.6(5) . . . . ?
B15 B20 B21 B17 -100.8(6) . . . . ?
B15 B20 B21 B22 -137.8(6) . . . . ?
B15 B20 B22 B17 0.1(7) . . . . ?
B15 B20 B22 B18 -64.0(7) . . . . ?
B15 B20 B22 B19 -101.6(6) . . . . ?
B15 B20 B22 B21 37.7(5) . . . . ?
B15 B21 B22 B17 100.7(6) . . . . ?
B15 B21 B22 B18 63.6(7) . . . . ?
B15 B21 B22 B19 -0.8(7) . . . . ?
B15 B21 B22 B20 -37.4(5) . . . . ?
B16 C4 C5 O3 -47.2(9) . . . . ?
B16 C4 C5 N2 134.2(6) . . . . ?
B16 C4 B12 B13 141.7(5) . . . . ?
B16 C4 B12 B17 40.1(5) . . . . ?
B16 C4 B12 B18 101.6(5) . . . . ?
B16 C4 B13 B12 -37.3(5) . . . . ?
B16 C4 B13 B14 106.1(6) . . . . ?
B16 C4 B13 B18 3.4(6) . . . . ?
B16 C4 B13 B19 66.1(6) . . . . ?
B16 C4 B14 B13 -105.7(5) . . . . ?
B16 C4 B14 B15 36.1(5) . . . . ?
B16 C4 B14 B19 -65.9(6) . . . . ?
B16 C4 B14 B20 -3.7(7) . . . . ?
B16 C4 B15 B14 -142.7(5) . . . . ?
B16 C4 B15 B20 -103.0(5) . . . . ?
B16 C4 B15 B21 -40.4(5) . . . . ?
B16 B12 B13 C4 34.1(4) . . . . ?
B16 B12 B13 B14 1.8(6) . . . . ?
B16 B12 B13 B18 -99.6(5) . . . . ?
B16 B12 B13 B19 -61.8(6) . . . . ?
B16 B12 B17 B18 138.9(5) . . . . ?
B16 B12 B17 B21 37.5(5) . . . . ?
B16 B12 B17 B22 101.4(6) . . . . ?
B16 B12 B18 B13 101.6(5) . . . . ?
B16 B12 B18 B17 -36.3(5) . . . . ?
B16 B12 B18 B19 64.2(6) . . . . ?
B16 B12 B18 B22 1.2(6) . . . . ?
B16 B15 B20 B14 -100.3(5) . . . . ?
B16 B15 B20 B19 -62.7(7) . . . . ?
B16 B15 B20 B21 38.0(5) . . . . ?
B16 B15 B20 B22 0.3(7) . . . . ?
B16 B15 B21 B17 -37.6(5) . . . . ?
B16 B15 B21 B20 -137.7(6) . . . . ?
B16 B15 B21 B22 -100.2(6) . . . . ?
B16 B17 B18 B12 36.9(5) . . . . ?
B16 B17 B18 B13 -0.7(7) . . . . ?
B16 B17 B18 B19 -63.9(7) . . . . ?
B16 B17 B18 B22 -101.0(6) . . . . ?
B16 B17 B21 B15 37.6(5) . . . . ?
B16 B17 B21 B20 100.4(5) . . . . ?
B16 B17 B21 B22 137.7(5) . . . . ?
B16 B17 B22 B18 101.0(6) . . . . ?
B16 B17 B22 B19 63.2(7) . . . . ?
B16 B17 B22 B20 -0.5(7) . . . . ?
B16 B17 B22 B21 -38.0(5) . . . . ?
B16 B21 B22 B17 37.6(5) . . . . ?
B16 B21 B22 B18 0.4(7) . . . . ?
B16 B21 B22 B19 -63.9(7) . . . . ?
B16 B21 B22 B20 -100.5(6) . . . . ?
B17 B12 B13 C4 96.6(5) . . . . ?
B17 B12 B13 B14 64.4(6) . . . . ?
B17 B12 B13 B18 -37.0(5) . . . . ?
B17 B12 B13 B19 0.8(7) . . . . ?
B17 B12 B16 C4 -133.4(5) . . . . ?
B17 B12 B16 B15 -100.4(6) . . . . ?
B17 B12 B16 B21 -37.2(5) . . . . ?
B17 B12 B18 B13 137.9(5) . . . . ?
B17 B12 B18 B19 100.6(6) . . . . ?
B17 B12 B18 B22 37.5(5) . . . . ?
B17 B16 B21 B15 -137.9(5) . . . . ?
B17 B16 B21 B20 -100.4(6) . . . . ?
B17 B16 B21 B22 -37.3(5) . . . . ?
B17 B18 B19 B13 101.3(5) . . . . ?
B17 B18 B19 B14 63.8(6) . . . . ?
B17 B18 B19 B20 0.4(7) . . . . ?
B17 B18 B19 B22 -37.1(5) . . . . ?
B17 B18 B22 B19 138.2(5) . . . . ?
B17 B18 B22 B20 100.8(6) . . . . ?
B17 B18 B22 B21 37.0(5) . . . . ?
B17 B21 B22 B18 -37.1(5) . . . . ?
B17 B21 B22 B19 -101.5(6) . . . . ?
B17 B21 B22 B20 -138.1(5) . . . . ?
B18 B12 B13 C4 133.7(5) . . . . ?
B18 B12 B13 B14 101.5(5) . . . . ?
B18 B12 B13 B19 37.9(5) . . . . ?
B18 B12 B16 C4 -97.1(5) . . . . ?
B18 B12 B16 B15 -64.1(6) . . . . ?
B18 B12 B16 B17 36.3(5) . . . . ?
B18 B12 B16 B21 -0.9(6) . . . . ?
B18 B12 B17 B16 -138.9(5) . . . . ?
B18 B12 B17 B21 -101.4(6) . . . . ?
B18 B12 B17 B22 -37.5(5) . . . . ?
B18 B13 B14 C4 96.5(5) . . . . ?
B18 B13 B14 B15 62.5(6) . . . . ?
B18 B13 B14 B19 -37.6(5) . . . . ?
B18 B13 B14 B20 -0.5(7) . . . . ?
B18 B13 B19 B14 138.2(5) . . . . ?
B18 B13 B19 B20 100.9(6) . . . . ?
B18 B13 B19 B22 37.0(5) . . . . ?
B18 B17 B21 B15 -63.4(7) . . . . ?
B18 B17 B21 B16 -101.0(5) . . . . ?
B18 B17 B21 B20 -0.5(7) . . . . ?
B18 B17 B21 B22 36.8(5) . . . . ?
B18 B17 B22 B19 -37.8(5) . . . . ?
B18 B17 B22 B20 -101.5(6) . . . . ?
B18 B17 B22 B21 -139.0(5) . . . . ?
B18 B19 B20 B14 100.8(5) . . . . ?
B18 B19 B20 B15 62.9(7) . . . . ?
B18 B19 B20 B21 -0.7(7) . . . . ?
B18 B19 B20 B22 -37.2(5) . . . . ?
B18 B19 B22 B17 37.8(5) . . . . ?
B18 B19 B22 B20 138.4(5) . . . . ?
B18 B19 B22 B21 101.7(6) . . . . ?
B19 B13 B14 C4 134.1(5) . . . . ?
B19 B13 B14 B15 100.1(6) . . . . ?
B19 B13 B14 B20 37.1(5) . . . . ?
B19 B13 B18 B12 -138.1(5) . . . . ?
B19 B13 B18 B17 -100.1(6) . . . . ?
B19 B13 B18 B22 -37.0(5) . . . . ?
B19 B14 B15 C4 96.9(5) . . . . ?
B19 B14 B15 B16 63.9(6) . . . . ?
B19 B14 B15 B20 -37.3(5) . . . . ?
B19 B14 B15 B21 0.2(7) . . . . ?
B19 B14 B20 B15 138.2(5) . . . . ?
B19 B14 B20 B21 100.7(6) . . . . ?
B19 B14 B20 B22 37.3(5) . . . . ?
B19 B18 B22 B17 -138.2(5) . . . . ?
B19 B18 B22 B20 -37.4(5) . . . . ?
B19 B18 B22 B21 -101.2(6) . . . . ?
B19 B20 B21 B15 101.5(6) . . . . ?
B19 B20 B21 B16 63.9(7) . . . . ?
B19 B20 B21 B17 0.8(7) . . . . ?
B19 B20 B21 B22 -36.3(5) . . . . ?
B19 B20 B22 B17 101.7(6) . . . . ?
B19 B20 B22 B18 37.6(5) . . . . ?
B19 B20 B22 B21 139.3(5) . . . . ?
B20 B14 B15 C4 134.2(5) . . . . ?
B20 B14 B15 B16 101.2(6) . . . . ?
B20 B14 B15 B21 37.5(5) . . . . ?
B20 B14 B19 B13 -138.4(5) . . . . ?
B20 B14 B19 B18 -101.1(6) . . . . ?
B20 B14 B19 B22 -37.8(5) . . . . ?
B20 B15 B16 C4 95.9(5) . . . . ?
B20 B15 B16 B12 63.3(6) . . . . ?
B20 B15 B16 B17 -0.6(7) . . . . ?
B20 B15 B16 B21 -38.0(5) . . . . ?
B20 B15 B21 B16 137.7(6) . . . . ?
B20 B15 B21 B17 100.2(6) . . . . ?
B20 B15 B21 B22 37.6(5) . . . . ?
B20 B19 B22 B17 -100.6(6) . . . . ?
B20 B19 B22 B18 -138.4(5) . . . . ?
B20 B19 B22 B21 -36.6(5) . . . . ?
B20 B21 B22 B17 138.1(5) . . . . ?
B20 B21 B22 B18 101.0(6) . . . . ?
B20 B21 B22 B19 36.6(5) . . . . ?
B21 B15 B16 C4 133.9(5) . . . . ?
B21 B15 B16 B12 101.3(6) . . . . ?
B21 B15 B16 B17 37.4(5) . . . . ?
B21 B15 B20 B14 -138.3(6) . . . . ?
B21 B15 B20 B19 -100.6(6) . . . . ?
B21 B15 B20 B22 -37.6(5) . . . . ?
B21 B16 B17 B12 138.4(5) . . . . ?
B21 B16 B17 B18 101.5(6) . . . . ?
B21 B16 B17 B22 38.1(5) . . . . ?
B21 B17 B18 B12 100.9(5) . . . . ?
B21 B17 B18 B13 63.3(6) . . . . ?
B21 B17 B18 B19 0.1(7) . . . . ?
B21 B17 B18 B22 -37.0(5) . . . . ?
B21 B17 B22 B18 139.0(5) . . . . ?
B21 B17 B22 B19 101.2(6) . . . . ?
B21 B17 B22 B20 37.5(5) . . . . ?
B21 B20 B22 B17 -37.6(5) . . . . ?
B21 B20 B22 B18 -101.7(6) . . . . ?
B21 B20 B22 B19 -139.3(5) . . . . ?
B22 B17 B18 B12 137.9(5) . . . . ?
B22 B17 B18 B13 100.3(6) . . . . ?
B22 B17 B18 B19 37.1(5) . . . . ?
B22 B17 B21 B15 -100.1(6) . . . . ?
B22 B17 B21 B16 -137.7(5) . . . . ?
B22 B17 B21 B20 -37.3(5) . . . . ?
B22 B18 B19 B13 138.4(5) . . . . ?
B22 B18 B19 B14 100.8(6) . . . . ?
B22 B18 B19 B20 37.5(5) . . . . ?
B22 B19 B20 B14 137.9(5) . . . . ?
B22 B19 B20 B15 100.1(6) . . . . ?
B22 B19 B20 B21 36.4(5) . . . . ?
B22 B20 B21 B15 137.8(6) . . . . ?
B22 B20 B21 B16 100.2(6) . . . . ?
B22 B20 B21 B17 37.0(5) . . . . ?
Na2 Na2 O5 C8 -0.9(14) 2_666 . . . ?
Na2 Na2 O6 N3 -171.0(4) 2_666 . . . ?
Na2 Na2 O6 C9 -58.2(4) 2_666 . . . ?
Na2 Na2 O7 C11 -167.2(7) 2_666 . . . ?
Na2 O5 C8 N3 5.7(10) . . . . ?
Na2 O5 C8 C7 -172.3(4) . . . . ?
Na2 O6 N3 C8 -9.0(7) . . . . ?
Na2 O7 C11 N4 -4.6(8) 2_666 . . . ?
Na2 O7 C11 N4 160.7(5) . . . . ?
Na2 O7 C11 C10 175.0(4) 2_666 . . . ?
Na2 O7 C11 C10 -19.7(9) . . . . ?
Na2 O8 N4 C11 0.1(7) 2_666 . . . ?
O5 Na2 O6 N3 7.7(4) . . . . ?
O5 Na2 O6 C9 120.5(4) . . . . ?
O5 Na2 O7 Na2 162.6(4) . . . 2_666 ?
O5 Na2 O7 C11 -4.6(8) . . . . ?
O6 Na2 O5 C8 -7.6(5) . . . . ?
O6 Na2 O7 Na2 93.2(2) . . . 2_666 ?
O6 Na2 O7 C11 -74.0(6) . . . . ?
O6 N3 C8 O5 4.9(10) . . . . ?
O6 N3 C8 C7 -177.0(6) . . . . ?
O7 Na2 O5 C8 -94.8(7) . . . . ?
O7 Na2 O5 C8 59.6(7) 2_666 . . . ?
O7 Na2 O6 N3 -133.5(4) 2_666 . . . ?
O7 Na2 O6 N3 148.4(4) . . . . ?
O7 Na2 O6 C9 -20.7(4) 2_666 . . . ?
O7 Na2 O6 C9 -98.8(4) . . . . ?
O7 Na2 O7 Na2 0.000(2) 2_666 . . 2_666 ?
O7 Na2 O7 C11 -167.2(7) 2_666 . . . ?
O8 Na2 O5 C8 86.4(6) 2_666 . . . ?
O8 Na2 O6 N3 -69.7(4) 2_666 . . . ?
O8 Na2 O6 C9 43.1(4) 2_666 . . . ?
O8 Na2 O7 Na2 -19.3(4) 2_666 . . 2_666 ?
O8 Na2 O7 C11 173.5(5) 2_666 . . . ?
O8 N4 C11 O7 2.8(9) . . . . ?
O8 N4 C11 C10 -176.7(5) . . . . ?
C7 B23 B24 B25 -33.3(5) . . . . ?
C7 B23 B24 B29 -134.5(6) . . . . ?
C7 B23 B24 B30 -96.7(6) . . . . ?
C7 B23 B27 B26 32.8(5) . . . . ?
C7 B23 B27 B28 134.6(5) . . . . ?
C7 B23 B27 B32 97.0(6) . . . . ?
C7 B23 B28 B27 -39.2(5) . . . . ?
C7 B23 B28 B29 98.7(6) . . . . ?
C7 B23 B28 B32 -3.2(7) . . . . ?
C7 B23 B28 B33 61.7(7) . . . . ?
C7 B23 B29 B24 39.1(5) . . . . ?
C7 B23 B29 B28 -99.2(6) . . . . ?
C7 B23 B29 B30 2.2(8) . . . . ?
C7 B23 B29 B33 -61.0(7) . . . . ?
C7 B24 B25 B26 -32.7(5) . . . . ?
C7 B24 B25 B30 -133.6(6) . . . . ?
C7 B24 B25 B31 -96.4(6) . . . . ?
C7 B24 B29 B23 -38.1(5) . . . . ?
C7 B24 B29 B28 -0.9(8) . . . . ?
C7 B24 B29 B30 99.6(6) . . . . ?
C7 B24 B29 B33 63.7(7) . . . . ?
C7 B24 B30 B25 39.9(5) . . . . ?
C7 B24 B30 B29 -97.2(6) . . . . ?
C7 B24 B30 B31 2.2(8) . . . . ?
C7 B24 B30 B33 -61.3(8) . . . . ?
C7 B25 B26 B27 -33.3(5) . . . . ?
C7 B25 B26 B31 -131.5(6) . . . . ?
C7 B25 B26 B32 -95.8(6) . . . . ?
C7 B25 B30 B24 -39.5(5) . . . . ?
C7 B25 B30 B29 -0.5(7) . . . . ?
C7 B25 B30 B31 98.3(6) . . . . ?
C7 B25 B30 B33 62.1(7) . . . . ?
C7 B25 B31 B26 41.3(5) . . . . ?
C7 B25 B31 B30 -97.7(6) . . . . ?
C7 B25 B31 B32 5.4(8) . . . . ?
C7 B25 B31 B33 -61.2(7) . . . . ?
C7 B26 B27 B23 -32.4(5) . . . . ?
C7 B26 B27 B28 -96.2(6) . . . . ?
C7 B26 B27 B32 -134.4(6) . . . . ?
C7 B26 B31 B25 -41.4(5) . . . . ?
C7 B26 B31 B30 -4.3(7) . . . . ?
C7 B26 B31 B32 98.6(6) . . . . ?
C7 B26 B31 B33 59.9(7) . . . . ?
C7 B26 B32 B27 38.8(5) . . . . ?
C7 B26 B32 B28 1.3(7) . . . . ?
C7 B26 B32 B31 -97.5(6) . . . . ?
C7 B26 B32 B33 -61.2(7) . . . . ?
C7 B27 B28 B23 38.8(5) . . . . ?
C7 B27 B28 B29 0.8(8) . . . . ?
C7 B27 B28 B32 -100.1(6) . . . . ?
C7 B27 B28 B33 -61.6(7) . . . . ?
C7 B27 B32 B26 -39.7(5) . . . . ?
C7 B27 B32 B28 98.5(6) . . . . ?
C7 B27 B32 B31 -0.4(8) . . . . ?
C7 B27 B32 B33 61.4(7) . . . . ?
C8 C7 B23 B24 -110.6(6) . . . . ?
C8 C7 B23 B27 107.9(6) . . . . ?
C8 C7 B23 B28 147.6(6) . . . . ?
C8 C7 B23 B29 -150.4(6) . . . . ?
C8 C7 B24 B23 107.5(6) . . . . ?
C8 C7 B24 B25 -110.3(6) . . . . ?
C8 C7 B24 B29 146.6(6) . . . . ?
C8 C7 B24 B30 -150.9(6) . . . . ?
C8 C7 B25 B24 109.1(6) . . . . ?
C8 C7 B25 B26 -107.6(6) . . . . ?
C8 C7 B25 B30 148.7(6) . . . . ?
C8 C7 B25 B31 -149.8(6) . . . . ?
C8 C7 B26 B25 110.4(6) . . . . ?
C8 C7 B26 B27 -107.3(6) . . . . ?
C8 C7 B26 B31 152.0(6) . . . . ?
C8 C7 B26 B32 -146.5(6) . . . . ?
C8 C7 B27 B23 -107.7(6) . . . . ?
C8 C7 B27 B26 108.9(6) . . . . ?
C8 C7 B27 B28 -147.3(6) . . . . ?
C8 C7 B27 B32 149.0(6) . . . . ?
C9 O6 N3 C8 -111.3(7) . . . . ?
C10 B34 B35 B36 -33.2(4) . . . . ?
C10 B34 B35 B40 -134.6(5) . . . . ?
C10 B34 B35 B41 -97.1(5) . . . . ?
C10 B34 B38 B37 33.6(4) . . . . ?
C10 B34 B38 B39 133.9(5) . . . . ?
C10 B34 B38 B43 96.0(5) . . . . ?
C10 B34 B39 B38 -39.5(4) . . . . ?
C10 B34 B39 B40 98.8(5) . . . . ?
C10 B34 B39 B43 -1.4(6) . . . . ?
C10 B34 B39 B44 61.4(5) . . . . ?
C10 B34 B40 B35 38.7(4) . . . . ?
C10 B34 B40 B39 -98.7(5) . . . . ?
C10 B34 B40 B41 1.5(6) . . . . ?
C10 B34 B40 B44 -61.1(6) . . . . ?
C10 B35 B36 B37 -33.7(4) . . . . ?
C10 B35 B36 B41 -134.0(5) . . . . ?
C10 B35 B36 B42 -96.5(5) . . . . ?
C10 B35 B40 B34 -39.2(4) . . . . ?
C10 B35 B40 B39 -1.6(6) . . . . ?
C10 B35 B40 B41 99.1(5) . . . . ?
C10 B35 B40 B44 61.6(6) . . . . ?
C10 B35 B41 B36 39.6(4) . . . . ?
C10 B35 B41 B40 -98.9(5) . . . . ?
C10 B35 B41 B42 2.3(6) . . . . ?
C10 B35 B41 B44 -60.7(6) . . . . ?
C10 B36 B37 B38 -32.7(4) . . . . ?
C10 B36 B37 B42 -134.2(5) . . . . ?
C10 B36 B37 B43 -96.3(5) . . . . ?
C10 B36 B41 B35 -39.3(4) . . . . ?
C10 B36 B41 B40 -2.2(7) . . . . ?
C10 B36 B41 B42 98.9(5) . . . . ?
C10 B36 B41 B44 61.5(6) . . . . ?
C10 B36 B42 B37 39.3(4) . . . . ?
C10 B36 B42 B41 -98.3(5) . . . . ?
C10 B36 B42 B43 2.0(6) . . . . ?
C10 B36 B42 B44 -61.0(6) . . . . ?
C10 B37 B38 B34 -33.9(4) . . . . ?
C10 B37 B38 B39 -97.1(5) . . . . ?
C10 B37 B38 B43 -134.3(5) . . . . ?
C10 B37 B42 B36 -39.3(4) . . . . ?
C10 B37 B42 B41 -1.6(6) . . . . ?
C10 B37 B42 B43 98.6(5) . . . . ?
C10 B37 B42 B44 61.1(6) . . . . ?
C10 B37 B43 B38 39.0(4) . . . . ?
C10 B37 B43 B39 2.2(7) . . . . ?
C10 B37 B43 B42 -99.3(5) . . . . ?
C10 B37 B43 B44 -61.7(6) . . . . ?
C10 B38 B39 B34 39.9(4) . . . . ?
C10 B38 B39 B40 2.6(6) . . . . ?
C10 B38 B39 B43 -97.9(5) . . . . ?
C10 B38 B39 B44 -60.6(6) . . . . ?
C10 B38 B43 B37 -39.0(4) . . . . ?
C10 B38 B43 B39 99.4(5) . . . . ?
C10 B38 B43 B42 -1.6(6) . . . . ?
C10 B38 B43 B44 61.6(6) . . . . ?
C11 C10 B34 B35 -109.4(6) . . . . ?
C11 C10 B34 B38 108.0(6) . . . . ?
C11 C10 B34 B39 148.0(5) . . . . ?
C11 C10 B34 B40 -148.9(5) . . . . ?
C11 C10 B35 B34 111.2(6) . . . . ?
C11 C10 B35 B36 -106.2(6) . . . . ?
C11 C10 B35 B40 150.7(5) . . . . ?
C11 C10 B35 B41 -146.5(5) . . . . ?
C11 C10 B36 B35 110.8(5) . . . . ?
C11 C10 B36 B37 -107.3(5) . . . . ?
C11 C10 B36 B41 150.6(5) . . . . ?
C11 C10 B36 B42 -147.0(5) . . . . ?
C11 C10 B37 B36 107.2(5) . . . . ?
C11 C10 B37 B38 -109.9(5) . . . . ?
C11 C10 B37 B42 147.4(5) . . . . ?
C11 C10 B37 B43 -149.8(5) . . . . ?
C11 C10 B38 B34 -111.3(5) . . . . ?
C11 C10 B38 B37 106.8(6) . . . . ?
C11 C10 B38 B39 -151.4(5) . . . . ?
C11 C10 B38 B43 146.0(5) . . . . ?
C12 O8 N4 C11 -167.8(6) . . . . ?
B23 C7 C8 O5 -50.3(9) . . . . ?
B23 C7 C8 N3 131.6(7) . . . . ?
B23 C7 B24 B25 142.2(5) . . . . ?
B23 C7 B24 B29 39.1(6) . . . . ?
B23 C7 B24 B30 101.5(6) . . . . ?
B23 C7 B25 B24 -37.5(6) . . . . ?
B23 C7 B25 B26 105.8(6) . . . . ?
B23 C7 B25 B30 2.1(7) . . . . ?
B23 C7 B25 B31 63.6(7) . . . . ?
B23 C7 B26 B25 -106.6(6) . . . . ?
B23 C7 B26 B27 35.6(6) . . . . ?
B23 C7 B26 B31 -65.1(7) . . . . ?
B23 C7 B26 B32 -3.6(7) . . . . ?
B23 C7 B27 B26 -143.4(5) . . . . ?
B23 C7 B27 B28 -39.6(5) . . . . ?
B23 C7 B27 B32 -103.3(6) . . . . ?
B23 B24 B25 C7 32.6(5) . . . . ?
B23 B24 B25 B26 0.0(7) . . . . ?
B23 B24 B25 B30 -100.9(6) . . . . ?
B23 B24 B25 B31 -63.8(6) . . . . ?
B23 B24 B29 B28 37.1(6) . . . . ?
B23 B24 B29 B30 137.7(6) . . . . ?
B23 B24 B29 B33 101.7(6) . . . . ?
B23 B24 B30 B25 99.7(6) . . . . ?
B23 B24 B30 B29 -37.4(6) . . . . ?
B23 B24 B30 B31 62.0(7) . . . . ?
B23 B24 B30 B33 -1.5(8) . . . . ?
B23 B27 B28 B29 -38.1(6) . . . . ?
B23 B27 B28 B32 -138.9(6) . . . . ?
B23 B27 B28 B33 -100.5(6) . . . . ?
B23 B27 B32 B26 -101.1(6) . . . . ?
B23 B27 B32 B28 37.1(5) . . . . ?
B23 B27 B32 B31 -61.9(8) . . . . ?
B23 B27 B32 B33 -0.1(7) . . . . ?
B23 B28 B29 B24 -37.6(6) . . . . ?
B23 B28 B29 B30 -99.5(6) . . . . ?
B23 B28 B29 B33 -137.9(6) . . . . ?
B23 B28 B32 B26 1.1(7) . . . . ?
B23 B28 B32 B27 -36.6(5) . . . . ?
B23 B28 B32 B31 65.0(7) . . . . ?
B23 B28 B32 B33 101.1(6) . . . . ?
B23 B28 B33 B29 37.9(6) . . . . ?
B23 B28 B33 B30 -1.0(8) . . . . ?
B23 B28 B33 B31 -64.2(7) . . . . ?
B23 B28 B33 B32 -100.5(6) . . . . ?
B23 B29 B30 B24 37.8(6) . . . . ?
B23 B29 B30 B25 -1.1(8) . . . . ?
B23 B29 B30 B31 -64.3(7) . . . . ?
B23 B29 B30 B33 -101.8(7) . . . . ?
B23 B29 B33 B28 -37.5(5) . . . . ?
B23 B29 B33 B30 99.5(6) . . . . ?
B23 B29 B33 B31 61.5(7) . . . . ?
B23 B29 B33 B32 -0.7(8) . . . . ?
B24 C7 C8 O5 -123.6(7) . . . . ?
B24 C7 C8 N3 58.2(8) . . . . ?
B24 C7 B23 B27 -141.5(5) . . . . ?
B24 C7 B23 B28 -101.7(6) . . . . ?
B24 C7 B23 B29 -39.7(5) . . . . ?
B24 C7 B25 B26 143.3(6) . . . . ?
B24 C7 B25 B30 39.6(5) . . . . ?
B24 C7 B25 B31 101.1(6) . . . . ?
B24 C7 B26 B25 -35.5(6) . . . . ?
B24 C7 B26 B27 106.7(6) . . . . ?
B24 C7 B26 B31 6.1(8) . . . . ?
B24 C7 B26 B32 67.6(7) . . . . ?
B24 C7 B27 B23 38.1(5) . . . . ?
B24 C7 B27 B26 -105.4(6) . . . . ?
B24 C7 B27 B28 -1.5(7) . . . . ?
B24 C7 B27 B32 -65.2(7) . . . . ?
B24 B23 B27 C7 -34.0(5) . . . . ?
B24 B23 B27 B26 -1.2(7) . . . . ?
B24 B23 B27 B28 100.7(6) . . . . ?
B24 B23 B27 B32 63.0(7) . . . . ?
B24 B23 B28 B27 -100.8(6) . . . . ?
B24 B23 B28 B29 37.2(6) . . . . ?
B24 B23 B28 B32 -64.7(7) . . . . ?
B24 B23 B28 B33 0.1(8) . . . . ?
B24 B23 B29 B28 -138.4(6) . . . . ?
B24 B23 B29 B30 -36.9(6) . . . . ?
B24 B23 B29 B33 -100.2(7) . . . . ?
B24 B25 B26 C7 32.6(5) . . . . ?
B24 B25 B26 B27 -0.7(7) . . . . ?
B24 B25 B26 B31 -99.0(6) . . . . ?
B24 B25 B26 B32 -63.2(7) . . . . ?
B24 B25 B30 B29 39.0(6) . . . . ?
B24 B25 B30 B31 137.8(6) . . . . ?
B24 B25 B30 B33 101.7(7) . . . . ?
B24 B25 B31 B26 102.3(6) . . . . ?
B24 B25 B31 B30 -36.8(5) . . . . ?
B24 B25 B31 B32 66.3(7) . . . . ?
B24 B25 B31 B33 -0.3(7) . . . . ?
B24 B29 B30 B25 -38.9(5) . . . . ?
B24 B29 B30 B31 -102.2(6) . . . . ?
B24 B29 B30 B33 -139.7(6) . . . . ?
B24 B29 B33 B28 -101.6(6) . . . . ?
B24 B29 B33 B30 35.4(5) . . . . ?
B24 B29 B33 B31 -2.6(8) . . . . ?
B24 B29 B33 B32 -64.8(7) . . . . ?
B24 B30 B31 B25 38.2(6) . . . . ?
B24 B30 B31 B26 1.4(8) . . . . ?
B24 B30 B31 B32 -62.5(8) . . . . ?
B24 B30 B31 B33 -101.5(6) . . . . ?
B24 B30 B33 B28 1.6(9) . . . . ?
B24 B30 B33 B29 -36.8(6) . . . . ?
B24 B30 B33 B31 100.8(6) . . . . ?
B24 B30 B33 B32 64.2(8) . . . . ?
B25 C7 C8 O5 163.6(6) . . . . ?
B25 C7 C8 N3 -14.5(9) . . . . ?
B25 C7 B23 B24 37.0(5) . . . . ?
B25 C7 B23 B27 -104.6(6) . . . . ?
B25 C7 B23 B28 -64.8(7) . . . . ?
B25 C7 B23 B29 -2.8(8) . . . . ?
B25 C7 B24 B23 -142.2(5) . . . . ?
B25 C7 B24 B29 -103.1(6) . . . . ?
B25 C7 B24 B30 -40.6(5) . . . . ?
B25 C7 B26 B27 142.2(6) . . . . ?
B25 C7 B26 B31 41.6(5) . . . . ?
B25 C7 B26 B32 103.1(6) . . . . ?
B25 C7 B27 B23 107.4(6) . . . . ?
B25 C7 B27 B26 -36.1(5) . . . . ?
B25 C7 B27 B28 67.8(7) . . . . ?
B25 C7 B27 B32 4.1(8) . . . . ?
B25 B24 B29 B23 -99.3(6) . . . . ?
B25 B24 B29 B28 -62.2(8) . . . . ?
B25 B24 B29 B30 38.4(5) . . . . ?
B25 B24 B29 B33 2.4(7) . . . . ?
B25 B24 B30 B29 -137.1(6) . . . . ?
B25 B24 B30 B31 -37.7(6) . . . . ?
B25 B24 B30 B33 -101.3(7) . . . . ?
B25 B26 B27 C7 33.6(5) . . . . ?
B25 B26 B27 B23 1.2(7) . . . . ?
B25 B26 B27 B28 -62.6(7) . . . . ?
B25 B26 B27 B32 -100.8(6) . . . . ?
B25 B26 B31 B30 37.1(6) . . . . ?
B25 B26 B31 B32 139.9(6) . . . . ?
B25 B26 B31 B33 101.3(7) . . . . ?
B25 B26 B32 B27 100.6(6) . . . . ?
B25 B26 B32 B28 63.1(7) . . . . ?
B25 B26 B32 B31 -35.7(6) . . . . ?
B25 B26 B32 B33 0.6(8) . . . . ?
B25 B30 B31 B26 -36.8(5) . . . . ?
B25 B30 B31 B32 -100.6(6) . . . . ?
B25 B30 B31 B33 -139.7(6) . . . . ?
B25 B30 B33 B28 -63.1(8) . . . . ?
B25 B30 B33 B29 -101.4(6) . . . . ?
B25 B30 B33 B31 36.2(5) . . . . ?
B25 B30 B33 B32 -0.4(8) . . . . ?
B25 B31 B32 B26 36.0(6) . . . . ?
B25 B31 B32 B27 -3.2(9) . . . . ?
B25 B31 B32 B28 -66.3(7) . . . . ?
B25 B31 B32 B33 -102.7(7) . . . . ?
B25 B31 B33 B28 65.0(7) . . . . ?
B25 B31 B33 B29 1.8(8) . . . . ?
B25 B31 B33 B30 -36.7(5) . . . . ?
B25 B31 B33 B32 101.5(6) . . . . ?
B26 C7 C8 O5 92.0(7) . . . . ?
B26 C7 C8 N3 -86.2(7) . . . . ?
B26 C7 B23 B24 106.1(6) . . . . ?
B26 C7 B23 B27 -35.5(5) . . . . ?
B26 C7 B23 B28 4.3(7) . . . . ?
B26 C7 B23 B29 66.3(7) . . . . ?
B26 C7 B24 B23 -106.9(6) . . . . ?
B26 C7 B24 B25 35.3(5) . . . . ?
B26 C7 B24 B29 -67.8(7) . . . . ?
B26 C7 B24 B30 -5.3(8) . . . . ?
B26 C7 B25 B24 -143.3(6) . . . . ?
B26 C7 B25 B30 -103.7(6) . . . . ?
B26 C7 B25 B31 -42.2(5) . . . . ?
B26 C7 B27 B23 143.4(5) . . . . ?
B26 C7 B27 B28 103.9(6) . . . . ?
B26 C7 B27 B32 40.1(6) . . . . ?
B26 B25 B30 B24 -100.9(6) . . . . ?
B26 B25 B30 B29 -61.8(7) . . . . ?
B26 B25 B30 B31 37.0(5) . . . . ?
B26 B25 B30 B33 0.8(8) . . . . ?
B26 B25 B31 B30 -139.1(6) . . . . ?
B26 B25 B31 B32 -35.9(6) . . . . ?
B26 B25 B31 B33 -102.5(6) . . . . ?
B26 B27 B28 B23 101.0(6) . . . . ?
B26 B27 B28 B29 63.0(8) . . . . ?
B26 B27 B28 B32 -37.9(5) . . . . ?
B26 B27 B28 B33 0.6(8) . . . . ?
B26 B27 B32 B28 138.2(6) . . . . ?
B26 B27 B32 B31 39.3(6) . . . . ?
B26 B27 B32 B33 101.0(6) . . . . ?
B26 B31 B32 B27 -39.2(6) . . . . ?
B26 B31 B32 B28 -102.3(6) . . . . ?
B26 B31 B32 B33 -138.6(6) . . . . ?
B26 B31 B33 B28 0.9(8) . . . . ?
B26 B31 B33 B29 -62.3(7) . . . . ?
B26 B31 B33 B30 -100.7(6) . . . . ?
B26 B31 B33 B32 37.4(6) . . . . ?
B26 B32 B33 B28 101.3(6) . . . . ?
B26 B32 B33 B29 64.3(7) . . . . ?
B26 B32 B33 B30 -0.1(8) . . . . ?
B26 B32 B33 B31 -37.2(5) . . . . ?
B27 C7 C8 O5 20.8(9) . . . . ?
B27 C7 C8 N3 -157.3(6) . . . . ?
B27 C7 B23 B24 141.5(5) . . . . ?
B27 C7 B23 B28 39.8(5) . . . . ?
B27 C7 B23 B29 101.8(6) . . . . ?
B27 C7 B24 B23 -37.5(5) . . . . ?
B27 C7 B24 B25 104.6(6) . . . . ?
B27 C7 B24 B29 1.5(7) . . . . ?
B27 C7 B24 B30 64.0(7) . . . . ?
B27 C7 B25 B24 -107.1(6) . . . . ?
B27 C7 B25 B26 36.2(6) . . . . ?
B27 C7 B25 B30 -67.4(7) . . . . ?
B27 C7 B25 B31 -5.9(7) . . . . ?
B27 C7 B26 B25 -142.2(6) . . . . ?
B27 C7 B26 B31 -100.7(6) . . . . ?
B27 C7 B26 B32 -39.2(5) . . . . ?
B27 B23 B24 C7 34.0(5) . . . . ?
B27 B23 B24 B25 0.7(7) . . . . ?
B27 B23 B24 B29 -100.5(6) . . . . ?
B27 B23 B24 B30 -62.7(7) . . . . ?
B27 B23 B28 B29 137.9(6) . . . . ?
B27 B23 B28 B32 36.1(5) . . . . ?
B27 B23 B28 B33 100.9(7) . . . . ?
B27 B23 B29 B24 100.8(6) . . . . ?
B27 B23 B29 B28 -37.6(6) . . . . ?
B27 B23 B29 B30 63.9(7) . . . . ?
B27 B23 B29 B33 0.6(8) . . . . ?
B27 B26 B31 B25 -101.9(6) . . . . ?
B27 B26 B31 B30 -64.8(7) . . . . ?
B27 B26 B31 B32 38.1(6) . . . . ?
B27 B26 B31 B33 -0.6(8) . . . . ?
B27 B26 B32 B28 -37.5(5) . . . . ?
B27 B26 B32 B31 -136.3(6) . . . . ?
B27 B26 B32 B33 -100.0(7) . . . . ?
B27 B28 B29 B23 37.7(5) . . . . ?
B27 B28 B29 B24 0.1(8) . . . . ?
B27 B28 B29 B30 -61.9(7) . . . . ?
B27 B28 B29 B33 -100.3(7) . . . . ?
B27 B28 B32 B26 37.7(5) . . . . ?
B27 B28 B32 B31 101.6(6) . . . . ?
B27 B28 B32 B33 137.7(6) . . . . ?
B27 B28 B33 B29 101.2(6) . . . . ?
B27 B28 B33 B30 62.2(8) . . . . ?
B27 B28 B33 B31 -0.9(8) . . . . ?
B27 B28 B33 B32 -37.2(5) . . . . ?
B27 B32 B33 B28 37.6(5) . . . . ?
B27 B32 B33 B29 0.5(8) . . . . ?
B27 B32 B33 B30 -63.8(7) . . . . ?
B27 B32 B33 B31 -100.9(6) . . . . ?
B28 B23 B24 C7 97.6(6) . . . . ?
B28 B23 B24 B25 64.3(7) . . . . ?
B28 B23 B24 B29 -37.0(6) . . . . ?
B28 B23 B24 B30 0.9(8) . . . . ?
B28 B23 B27 C7 -134.6(5) . . . . ?
B28 B23 B27 B26 -101.9(6) . . . . ?
B28 B23 B27 B32 -37.6(5) . . . . ?
B28 B23 B29 B24 138.4(6) . . . . ?
B28 B23 B29 B30 101.5(7) . . . . ?
B28 B23 B29 B33 38.2(6) . . . . ?
B28 B27 B32 B26 -138.2(6) . . . . ?
B28 B27 B32 B31 -98.9(7) . . . . ?
B28 B27 B32 B33 -37.2(5) . . . . ?
B28 B29 B30 B24 100.7(6) . . . . ?
B28 B29 B30 B25 61.8(7) . . . . ?
B28 B29 B30 B31 -1.4(7) . . . . ?
B28 B29 B30 B33 -38.9(5) . . . . ?
B28 B29 B33 B30 137.0(6) . . . . ?
B28 B29 B33 B31 99.0(6) . . . . ?
B28 B29 B33 B32 36.8(5) . . . . ?
B28 B32 B33 B29 -37.1(6) . . . . ?
B28 B32 B33 B30 -101.4(6) . . . . ?
B28 B32 B33 B31 -138.5(6) . . . . ?
B29 B23 B24 C7 134.5(6) . . . . ?
B29 B23 B24 B25 101.3(6) . . . . ?
B29 B23 B24 B30 37.9(6) . . . . ?
B29 B23 B27 C7 -97.3(6) . . . . ?
B29 B23 B27 B26 -64.5(7) . . . . ?
B29 B23 B27 B28 37.3(5) . . . . ?
B29 B23 B27 B32 -0.3(7) . . . . ?
B29 B23 B28 B27 -137.9(6) . . . . ?
B29 B23 B28 B32 -101.9(6) . . . . ?
B29 B23 B28 B33 -37.1(6) . . . . ?
B29 B24 B25 C7 95.1(6) . . . . ?
B29 B24 B25 B26 62.5(7) . . . . ?
B29 B24 B25 B30 -38.4(5) . . . . ?
B29 B24 B25 B31 -1.3(7) . . . . ?
B29 B24 B30 B25 137.1(6) . . . . ?
B29 B24 B30 B31 99.4(6) . . . . ?
B29 B24 B30 B33 35.9(6) . . . . ?
B29 B28 B32 B26 -63.1(7) . . . . ?
B29 B28 B32 B27 -100.8(6) . . . . ?
B29 B28 B32 B31 0.8(7) . . . . ?
B29 B28 B32 B33 36.9(5) . . . . ?
B29 B28 B33 B30 -38.9(6) . . . . ?
B29 B28 B33 B31 -102.1(6) . . . . ?
B29 B28 B33 B32 -138.4(6) . . . . ?
B29 B30 B31 B25 102.6(6) . . . . ?
B29 B30 B31 B26 65.8(7) . . . . ?
B29 B30 B31 B32 2.0(7) . . . . ?
B29 B30 B31 B33 -37.1(5) . . . . ?
B29 B30 B33 B28 38.4(6) . . . . ?
B29 B30 B33 B31 137.6(6) . . . . ?
B29 B30 B33 B32 101.0(6) . . . . ?
B30 B24 B25 C7 133.6(6) . . . . ?
B30 B24 B25 B26 100.9(6) . . . . ?
B30 B24 B25 B31 37.1(5) . . . . ?
B30 B24 B29 B23 -137.7(6) . . . . ?
B30 B24 B29 B28 -100.6(7) . . . . ?
B30 B24 B29 B33 -36.0(5) . . . . ?
B30 B25 B26 C7 95.0(6) . . . . ?
B30 B25 B26 B27 61.7(7) . . . . ?
B30 B25 B26 B31 -36.6(6) . . . . ?
B30 B25 B26 B32 -0.8(7) . . . . ?
B30 B25 B31 B26 139.1(6) . . . . ?
B30 B25 B31 B32 103.1(7) . . . . ?
B30 B25 B31 B33 36.5(5) . . . . ?
B30 B29 B33 B28 -137.0(6) . . . . ?
B30 B29 B33 B31 -38.0(6) . . . . ?
B30 B29 B33 B32 -100.2(6) . . . . ?
B30 B31 B32 B26 100.6(6) . . . . ?
B30 B31 B32 B27 61.4(8) . . . . ?
B30 B31 B32 B28 -1.7(7) . . . . ?
B30 B31 B32 B33 -38.0(5) . . . . ?
B30 B31 B33 B28 101.7(6) . . . . ?
B30 B31 B33 B29 38.5(5) . . . . ?
B30 B31 B33 B32 138.2(6) . . . . ?
B31 B25 B26 C7 131.5(6) . . . . ?
B31 B25 B26 B27 98.3(6) . . . . ?
B31 B25 B26 B32 35.7(6) . . . . ?
B31 B25 B30 B24 -137.8(6) . . . . ?
B31 B25 B30 B29 -98.8(6) . . . . ?
B31 B25 B30 B33 -36.2(6) . . . . ?
B31 B26 B27 C7 96.2(6) . . . . ?
B31 B26 B27 B23 63.7(7) . . . . ?
B31 B26 B27 B28 0.0(8) . . . . ?
B31 B26 B27 B32 -38.3(5) . . . . ?
B31 B26 B32 B27 136.3(6) . . . . ?
B31 B26 B32 B28 98.8(6) . . . . ?
B31 B26 B32 B33 36.3(6) . . . . ?
B31 B30 B33 B28 -99.2(6) . . . . ?
B31 B30 B33 B29 -137.6(6) . . . . ?
B31 B30 B33 B32 -36.6(5) . . . . ?
B31 B32 B33 B28 138.5(6) . . . . ?
B31 B32 B33 B29 101.5(6) . . . . ?
B31 B32 B33 B30 37.1(5) . . . . ?
B32 B26 B27 C7 134.4(6) . . . . ?
B32 B26 B27 B23 102.0(6) . . . . ?
B32 B26 B27 B28 38.2(6) . . . . ?
B32 B26 B31 B25 -139.9(6) . . . . ?
B32 B26 B31 B30 -102.9(7) . . . . ?
B32 B26 B31 B33 -38.6(6) . . . . ?
B32 B27 B28 B23 138.9(6) . . . . ?
B32 B27 B28 B29 100.8(6) . . . . ?
B32 B27 B28 B33 38.4(6) . . . . ?
B32 B28 B29 B23 99.9(6) . . . . ?
B32 B28 B29 B24 62.4(7) . . . . ?
B32 B28 B29 B30 0.4(7) . . . . ?
B32 B28 B29 B33 -38.0(5) . . . . ?
B32 B28 B33 B29 138.4(6) . . . . ?
B32 B28 B33 B30 99.4(7) . . . . ?
B32 B28 B33 B31 36.3(6) . . . . ?
B32 B31 B33 B28 -36.5(6) . . . . ?
B32 B31 B33 B29 -99.7(6) . . . . ?
B32 B31 B33 B30 -138.2(6) . . . . ?
B33 B28 B29 B23 137.9(6) . . . . ?
B33 B28 B29 B24 100.4(7) . . . . ?
B33 B28 B29 B30 38.4(5) . . . . ?
B33 B28 B32 B26 -100.0(6) . . . . ?
B33 B28 B32 B27 -137.7(6) . . . . ?
B33 B28 B32 B31 -36.1(5) . . . . ?
B33 B29 B30 B24 139.7(6) . . . . ?
B33 B29 B30 B25 100.7(6) . . . . ?
B33 B29 B30 B31 37.5(5) . . . . ?
B33 B30 B31 B25 139.7(6) . . . . ?
B33 B30 B31 B26 102.9(6) . . . . ?
B33 B30 B31 B32 39.1(5) . . . . ?
B33 B31 B32 B26 138.6(6) . . . . ?
B33 B31 B32 B27 99.4(7) . . . . ?
B33 B31 B32 B28 36.3(5) . . . . ?
B34 C10 C11 O7 -162.3(5) . . . . ?
B34 C10 C11 N4 17.2(7) . . . . ?
B34 C10 B35 B36 142.6(5) . . . . ?
B34 C10 B35 B40 39.5(4) . . . . ?
B34 C10 B35 B41 102.3(5) . . . . ?
B34 C10 B36 B35 -36.4(5) . . . . ?
B34 C10 B36 B37 105.5(5) . . . . ?
B34 C10 B36 B41 3.4(6) . . . . ?
B34 C10 B36 B42 65.9(6) . . . . ?
B34 C10 B37 B36 -106.3(5) . . . . ?
B34 C10 B37 B38 36.6(5) . . . . ?
B34 C10 B37 B42 -66.2(6) . . . . ?
B34 C10 B37 B43 -3.3(7) . . . . ?
B34 C10 B38 B37 -142.0(5) . . . . ?
B34 C10 B38 B39 -40.1(4) . . . . ?
B34 C10 B38 B43 -102.7(5) . . . . ?
B34 B35 B36 C10 33.3(4) . . . . ?
B34 B35 B36 B37 -0.4(6) . . . . ?
B34 B35 B36 B41 -100.7(5) . . . . ?
B34 B35 B36 B42 -63.2(6) . . . . ?
B34 B35 B40 B39 37.7(4) . . . . ?
B34 B35 B40 B41 138.3(5) . . . . ?
B34 B35 B40 B44 100.8(5) . . . . ?
B34 B35 B41 B36 101.4(5) . . . . ?
B34 B35 B41 B40 -37.1(5) . . . . ?
B34 B35 B41 B42 64.1(6) . . . . ?
B34 B35 B41 B44 1.1(6) . . . . ?
B34 B38 B39 B40 -37.2(4) . . . . ?
B34 B38 B39 B43 -137.8(5) . . . . ?
B34 B38 B39 B44 -100.4(5) . . . . ?
B34 B38 B43 B37 -100.8(5) . . . . ?
B34 B38 B43 B39 37.6(4) . . . . ?
B34 B38 B43 B42 -63.5(6) . . . . ?
B34 B38 B43 B44 -0.2(6) . . . . ?
B34 B39 B40 B35 -38.3(4) . . . . ?
B34 B39 B40 B41 -101.2(5) . . . . ?
B34 B39 B40 B44 -137.8(5) . . . . ?
B34 B39 B43 B37 -0.5(7) . . . . ?
B34 B39 B43 B38 -38.1(4) . . . . ?
B34 B39 B43 B42 63.0(6) . . . . ?
B34 B39 B43 B44 99.7(5) . . . . ?
B34 B39 B44 B40 37.4(4) . . . . ?
B34 B39 B44 B41 0.1(6) . . . . ?
B34 B39 B44 B42 -64.5(6) . . . . ?
B34 B39 B44 B43 -101.6(5) . . . . ?
B34 B40 B41 B35 37.7(5) . . . . ?
B34 B40 B41 B36 0.4(7) . . . . ?
B34 B40 B41 B42 -63.0(6) . . . . ?
B34 B40 B41 B44 -99.7(5) . . . . ?
B34 B40 B44 B39 -37.2(4) . . . . ?
B34 B40 B44 B41 101.4(5) . . . . ?
B34 B40 B44 B42 64.0(6) . . . . ?
B34 B40 B44 B43 -0.4(6) . . . . ?
B35 C10 C11 O7 124.1(6) . . . . ?
B35 C10 C11 N4 -56.3(7) . . . . ?
B35 C10 B34 B38 -142.6(5) . . . . ?
B35 C10 B34 B39 -102.7(5) . . . . ?
B35 C10 B34 B40 -39.5(4) . . . . ?
B35 C10 B36 B37 141.9(5) . . . . ?
B35 C10 B36 B41 39.8(5) . . . . ?
B35 C10 B36 B42 102.3(5) . . . . ?
B35 C10 B37 B36 -36.8(5) . . . . ?
B35 C10 B37 B38 106.1(5) . . . . ?
B35 C10 B37 B42 3.3(6) . . . . ?
B35 C10 B37 B43 66.2(6) . . . . ?
B35 C10 B38 B34 36.2(5) . . . . ?
B35 C10 B38 B37 -105.7(5) . . . . ?
B35 C10 B38 B39 -3.9(6) . . . . ?
B35 C10 B38 B43 -66.5(6) . . . . ?
B35 B34 B38 C10 -32.8(4) . . . . ?
B35 B34 B38 B37 0.8(6) . . . . ?
B35 B34 B38 B39 101.1(5) . . . . ?
B35 B34 B38 B43 63.3(5) . . . . ?
B35 B34 B39 B38 -100.3(5) . . . . ?
B35 B34 B39 B40 38.0(4) . . . . ?
B35 B34 B39 B43 -62.2(6) . . . . ?
B35 B34 B39 B44 0.6(6) . . . . ?
B35 B34 B40 B39 -137.4(5) . . . . ?
B35 B34 B40 B41 -37.2(5) . . . . ?
B35 B34 B40 B44 -99.9(5) . . . . ?
B35 B36 B37 C10 33.6(4) . . . . ?
B35 B36 B37 B38 0.9(6) . . . . ?
B35 B36 B37 B42 -100.7(5) . . . . ?
B35 B36 B37 B43 -62.7(6) . . . . ?
B35 B36 B41 B40 37.1(5) . . . . ?
B35 B36 B41 B42 138.2(5) . . . . ?
B35 B36 B41 B44 100.8(5) . . . . ?
B35 B36 B42 B37 100.5(5) . . . . ?
B35 B36 B42 B41 -37.1(5) . . . . ?
B35 B36 B42 B43 63.1(6) . . . . ?
B35 B36 B42 B44 0.1(7) . . . . ?
B35 B40 B41 B36 -37.2(5) . . . . ?
B35 B40 B41 B42 -100.7(5) . . . . ?
B35 B40 B41 B44 -137.4(5) . . . . ?
B35 B40 B44 B39 -101.0(5) . . . . ?
B35 B40 B44 B41 37.6(5) . . . . ?
B35 B40 B44 B42 0.2(7) . . . . ?
B35 B40 B44 B43 -64.1(6) . . . . ?
B35 B41 B42 B36 37.5(4) . . . . ?
B35 B41 B42 B37 -0.4(6) . . . . ?
B35 B41 B42 B43 -63.3(6) . . . . ?
B35 B41 B42 B44 -100.4(5) . . . . ?
B35 B41 B44 B39 -0.7(7) . . . . ?
B35 B41 B44 B40 -38.0(5) . . . . ?
B35 B41 B44 B42 101.0(5) . . . . ?
B35 B41 B44 B43 63.2(6) . . . . ?
B36 C10 C11 O7 52.5(8) . . . . ?
B36 C10 C11 N4 -128.0(6) . . . . ?
B36 C10 B34 B35 36.3(5) . . . . ?
B36 C10 B34 B38 -106.3(5) . . . . ?
B36 C10 B34 B39 -66.3(6) . . . . ?
B36 C10 B34 B40 -3.2(6) . . . . ?
B36 C10 B35 B34 -142.6(5) . . . . ?
B36 C10 B35 B40 -103.2(5) . . . . ?
B36 C10 B35 B41 -40.3(4) . . . . ?
B36 C10 B37 B38 142.9(5) . . . . ?
B36 C10 B37 B42 40.1(4) . . . . ?
B36 C10 B37 B43 103.0(5) . . . . ?
B36 C10 B38 B34 105.8(5) . . . . ?
B36 C10 B38 B37 -36.1(5) . . . . ?
B36 C10 B38 B39 65.7(6) . . . . ?
B36 C10 B38 B43 3.1(6) . . . . ?
B36 B35 B40 B34 -100.9(5) . . . . ?
B36 B35 B40 B39 -63.2(6) . . . . ?
B36 B35 B40 B41 37.4(5) . . . . ?
B36 B35 B40 B44 -0.1(6) . . . . ?
B36 B35 B41 B40 -138.5(5) . . . . ?
B36 B35 B41 B42 -37.3(5) . . . . ?
B36 B35 B41 B44 -100.4(6) . . . . ?
B36 B37 B38 C10 32.8(4) . . . . ?
B36 B37 B38 B34 -1.1(6) . . . . ?
B36 B37 B38 B39 -64.3(6) . . . . ?
B36 B37 B38 B43 -101.5(5) . . . . ?
B36 B37 B42 B41 37.7(5) . . . . ?
B36 B37 B42 B43 137.9(5) . . . . ?
B36 B37 B42 B44 100.5(6) . . . . ?
B36 B37 B43 B38 100.4(5) . . . . ?
B36 B37 B43 B39 63.6(6) . . . . ?
B36 B37 B43 B42 -37.9(5) . . . . ?
B36 B37 B43 B44 -0.3(6) . . . . ?
B36 B41 B42 B37 -37.9(5) . . . . ?
B36 B41 B42 B43 -100.7(5) . . . . ?
B36 B41 B42 B44 -137.9(5) . . . . ?
B36 B41 B44 B39 -64.2(6) . . . . ?
B36 B41 B44 B40 -101.4(5) . . . . ?
B36 B41 B44 B42 37.5(5) . . . . ?
B36 B41 B44 B43 -0.3(7) . . . . ?
B36 B42 B43 B37 37.6(5) . . . . ?
B36 B42 B43 B38 -0.2(7) . . . . ?
B36 B42 B43 B39 -63.0(6) . . . . ?
B36 B42 B43 B44 -100.1(5) . . . . ?
B36 B42 B44 B39 63.9(7) . . . . ?
B36 B42 B44 B40 -0.2(7) . . . . ?
B36 B42 B44 B41 -37.4(5) . . . . ?
B36 B42 B44 B43 100.8(5) . . . . ?
B37 C10 C11 O7 -18.0(8) . . . . ?
B37 C10 C11 N4 161.5(5) . . . . ?
B37 C10 B34 B35 105.6(5) . . . . ?
B37 C10 B34 B38 -37.0(5) . . . . ?
B37 C10 B34 B39 3.0(6) . . . . ?
B37 C10 B34 B40 66.1(6) . . . . ?
B37 C10 B35 B34 -105.8(5) . . . . ?
B37 C10 B35 B36 36.8(5) . . . . ?
B37 C10 B35 B40 -66.4(6) . . . . ?
B37 C10 B35 B41 -3.5(6) . . . . ?
B37 C10 B36 B35 -141.9(5) . . . . ?
B37 C10 B36 B41 -102.1(5) . . . . ?
B37 C10 B36 B42 -39.6(4) . . . . ?
B37 C10 B38 B34 142.0(5) . . . . ?
B37 C10 B38 B39 101.8(5) . . . . ?
B37 C10 B38 B43 39.2(4) . . . . ?
B37 B36 B41 B35 -100.7(5) . . . . ?
B37 B36 B41 B40 -63.6(6) . . . . ?
B37 B36 B41 B42 37.5(5) . . . . ?
B37 B36 B41 B44 0.1(6) . . . . ?
B37 B36 B42 B41 -137.6(5) . . . . ?
B37 B36 B42 B43 -37.4(5) . . . . ?
B37 B36 B42 B44 -100.3(6) . . . . ?
B37 B38 B39 B34 101.1(5) . . . . ?
B37 B38 B39 B40 63.9(6) . . . . ?
B37 B38 B39 B43 -36.7(5) . . . . ?
B37 B38 B39 B44 0.7(6) . . . . ?
B37 B38 B43 B39 138.4(5) . . . . ?
B37 B38 B43 B42 37.4(5) . . . . ?
B37 B38 B43 B44 100.6(6) . . . . ?
B37 B42 B43 B38 -37.8(5) . . . . ?
B37 B42 B43 B39 -100.7(5) . . . . ?
B37 B42 B43 B44 -137.7(5) . . . . ?
B37 B42 B44 B39 0.5(7) . . . . ?
B37 B42 B44 B40 -63.6(7) . . . . ?
B37 B42 B44 B41 -100.8(5) . . . . ?
B37 B42 B44 B43 37.4(5) . . . . ?
B37 B43 B44 B39 101.4(5) . . . . ?
B37 B43 B44 B40 64.5(6) . . . . ?
B37 B43 B44 B41 0.4(7) . . . . ?
B37 B43 B44 B42 -37.6(5) . . . . ?
B38 C10 C11 O7 -90.0(7) . . . . ?
B38 C10 C11 N4 89.6(6) . . . . ?
B38 C10 B34 B35 142.6(5) . . . . ?
B38 C10 B34 B39 40.0(4) . . . . ?
B38 C10 B34 B40 103.1(5) . . . . ?
B38 C10 B35 B34 -36.0(5) . . . . ?
B38 C10 B35 B36 106.6(5) . . . . ?
B38 C10 B35 B40 3.5(6) . . . . ?
B38 C10 B35 B41 66.3(6) . . . . ?
B38 C10 B36 B35 -105.5(5) . . . . ?
B38 C10 B36 B37 36.4(5) . . . . ?
B38 C10 B36 B41 -65.7(6) . . . . ?
B38 C10 B36 B42 -3.3(6) . . . . ?
B38 C10 B37 B36 -142.9(5) . . . . ?
B38 C10 B37 B42 -102.8(5) . . . . ?
B38 C10 B37 B43 -39.9(5) . . . . ?
B38 B34 B35 C10 33.0(4) . . . . ?
B38 B34 B35 B36 -0.3(6) . . . . ?
B38 B34 B35 B40 -101.6(5) . . . . ?
B38 B34 B35 B41 -64.1(6) . . . . ?
B38 B34 B39 B40 138.3(5) . . . . ?
B38 B34 B39 B43 38.1(5) . . . . ?
B38 B34 B39 B44 100.8(5) . . . . ?
B38 B34 B40 B35 100.1(5) . . . . ?
B38 B34 B40 B39 -37.3(4) . . . . ?
B38 B34 B40 B41 62.9(6) . . . . ?
B38 B34 B40 B44 0.2(6) . . . . ?
B38 B37 B42 B36 -100.5(5) . . . . ?
B38 B37 B42 B41 -62.8(6) . . . . ?
B38 B37 B42 B43 37.5(5) . . . . ?
B38 B37 B42 B44 0.0(7) . . . . ?
B38 B37 B43 B39 -36.9(5) . . . . ?
B38 B37 B43 B42 -138.3(5) . . . . ?
B38 B37 B43 B44 -100.8(5) . . . . ?
B38 B39 B40 B34 37.6(4) . . . . ?
B38 B39 B40 B35 -0.7(6) . . . . ?
B38 B39 B40 B41 -63.6(6) . . . . ?
B38 B39 B40 B44 -100.3(5) . . . . ?
B38 B39 B43 B37 37.6(5) . . . . ?
B38 B39 B43 B42 101.0(5) . . . . ?
B38 B39 B43 B44 137.8(5) . . . . ?
B38 B39 B44 B40 101.2(5) . . . . ?
B38 B39 B44 B41 63.9(6) . . . . ?
B38 B39 B44 B42 -0.7(7) . . . . ?
B38 B39 B44 B43 -37.8(5) . . . . ?
B38 B43 B44 B39 37.2(4) . . . . ?
B38 B43 B44 B40 0.4(7) . . . . ?
B38 B43 B44 B41 -63.8(6) . . . . ?
B38 B43 B44 B42 -101.7(5) . . . . ?
B39 B34 B35 C10 96.0(5) . . . . ?
B39 B34 B35 B36 62.8(6) . . . . ?
B39 B34 B35 B40 -38.5(4) . . . . ?
B39 B34 B35 B41 -1.0(6) . . . . ?
B39 B34 B38 C10 -133.9(5) . . . . ?
B39 B34 B38 B37 -100.3(5) . . . . ?
B39 B34 B38 B43 -37.9(4) . . . . ?
B39 B34 B40 B35 137.4(5) . . . . ?
B39 B34 B40 B41 100.2(5) . . . . ?
B39 B34 B40 B44 37.5(4) . . . . ?
B39 B38 B43 B37 -138.4(5) . . . . ?
B39 B38 B43 B42 -101.1(5) . . . . ?
B39 B38 B43 B44 -37.8(5) . . . . ?
B39 B40 B41 B35 100.4(5) . . . . ?
B39 B40 B41 B36 63.2(6) . . . . ?
B39 B40 B41 B42 -0.3(6) . . . . ?
B39 B40 B41 B44 -37.0(4) . . . . ?
B39 B40 B44 B41 138.6(5) . . . . ?
B39 B40 B44 B42 101.2(5) . . . . ?
B39 B40 B44 B43 36.9(5) . . . . ?
B39 B43 B44 B40 -36.9(5) . . . . ?
B39 B43 B44 B41 -101.0(5) . . . . ?
B39 B43 B44 B42 -139.0(5) . . . . ?
B40 B34 B35 C10 134.6(5) . . . . ?
B40 B34 B35 B36 101.3(5) . . . . ?
B40 B34 B35 B41 37.5(5) . . . . ?
B40 B34 B38 C10 -96.0(5) . . . . ?
B40 B34 B38 B37 -62.4(6) . . . . ?
B40 B34 B38 B39 37.9(4) . . . . ?
B40 B34 B38 B43 0.0(6) . . . . ?
B40 B34 B39 B38 -138.3(5) . . . . ?
B40 B34 B39 B43 -100.2(5) . . . . ?
B40 B34 B39 B44 -37.5(4) . . . . ?
B40 B35 B36 C10 96.5(5) . . . . ?
B40 B35 B36 B37 62.8(6) . . . . ?
B40 B35 B36 B41 -37.5(5) . . . . ?
B40 B35 B36 B42 0.0(6) . . . . ?
B40 B35 B41 B36 138.5(5) . . . . ?
B40 B35 B41 B42 101.2(5) . . . . ?
B40 B35 B41 B44 38.2(5) . . . . ?
B40 B39 B43 B37 -63.7(6) . . . . ?
B40 B39 B43 B38 -101.3(5) . . . . ?
B40 B39 B43 B42 -0.2(6) . . . . ?
B40 B39 B43 B44 36.5(5) . . . . ?
B40 B39 B44 B41 -37.3(5) . . . . ?
B40 B39 B44 B42 -101.9(6) . . . . ?
B40 B39 B44 B43 -139.0(5) . . . . ?
B40 B41 B42 B36 100.9(5) . . . . ?
B40 B41 B42 B37 63.0(6) . . . . ?
B40 B41 B42 B43 0.1(6) . . . . ?
B40 B41 B42 B44 -37.0(4) . . . . ?
B40 B41 B44 B39 37.2(5) . . . . ?
B40 B41 B44 B42 138.9(5) . . . . ?
B40 B41 B44 B43 101.1(5) . . . . ?
B41 B35 B36 C10 134.0(5) . . . . ?
B41 B35 B36 B37 100.3(5) . . . . ?
B41 B35 B36 B42 37.5(5) . . . . ?
B41 B35 B40 B34 -138.3(5) . . . . ?
B41 B35 B40 B39 -100.6(5) . . . . ?
B41 B35 B40 B44 -37.5(5) . . . . ?
B41 B36 B37 C10 96.4(5) . . . . ?
B41 B36 B37 B38 63.7(6) . . . . ?
B41 B36 B37 B42 -37.9(5) . . . . ?
B41 B36 B37 B43 0.1(6) . . . . ?
B41 B36 B42 B37 137.6(5) . . . . ?
B41 B36 B42 B43 100.3(5) . . . . ?
B41 B36 B42 B44 37.3(5) . . . . ?
B41 B40 B44 B39 -138.6(5) . . . . ?
B41 B40 B44 B42 -37.4(5) . . . . ?
B41 B40 B44 B43 -101.7(5) . . . . ?
B41 B42 B43 B37 100.7(5) . . . . ?
B41 B42 B43 B38 62.9(6) . . . . ?
B41 B42 B43 B39 0.1(6) . . . . ?
B41 B42 B43 B44 -37.0(5) . . . . ?
B41 B42 B44 B39 101.3(5) . . . . ?
B41 B42 B44 B40 37.2(5) . . . . ?
B41 B42 B44 B43 138.2(5) . . . . ?
B42 B36 B37 C10 134.2(5) . . . . ?
B42 B36 B37 B38 101.6(5) . . . . ?
B42 B36 B37 B43 38.0(5) . . . . ?
B42 B36 B41 B35 -138.2(5) . . . . ?
B42 B36 B41 B40 -101.1(6) . . . . ?
B42 B36 B41 B44 -37.4(5) . . . . ?
B42 B37 B38 C10 96.7(5) . . . . ?
B42 B37 B38 B34 62.8(6) . . . . ?
B42 B37 B38 B39 -0.4(6) . . . . ?
B42 B37 B38 B43 -37.7(5) . . . . ?
B42 B37 B43 B38 138.3(5) . . . . ?
B42 B37 B43 B39 101.4(6) . . . . ?
B42 B37 B43 B44 37.5(5) . . . . ?
B42 B41 B44 B39 -101.7(5) . . . . ?
B42 B41 B44 B40 -138.9(5) . . . . ?
B42 B41 B44 B43 -37.8(5) . . . . ?
B42 B43 B44 B39 139.0(5) . . . . ?
B42 B43 B44 B40 102.1(5) . . . . ?
B42 B43 B44 B41 38.0(5) . . . . ?
B43 B37 B38 C10 134.3(5) . . . . ?
B43 B37 B38 B34 100.4(5) . . . . ?
B43 B37 B38 B39 37.2(5) . . . . ?
B43 B37 B42 B36 -137.9(5) . . . . ?
B43 B37 B42 B41 -100.2(5) . . . . ?
B43 B37 B42 B44 -37.5(5) . . . . ?
B43 B38 B39 B34 137.8(5) . . . . ?
B43 B38 B39 B40 100.6(5) . . . . ?
B43 B38 B39 B44 37.4(5) . . . . ?
B43 B39 B40 B34 101.5(5) . . . . ?
B43 B39 B40 B35 63.2(6) . . . . ?
B43 B39 B40 B41 0.3(6) . . . . ?
B43 B39 B40 B44 -36.3(4) . . . . ?
B43 B39 B44 B40 139.0(5) . . . . ?
B43 B39 B44 B41 101.7(5) . . . . ?
B43 B39 B44 B42 37.1(5) . . . . ?
B43 B42 B44 B39 -37.0(5) . . . . ?
B43 B42 B44 B40 -101.0(5) . . . . ?
B43 B42 B44 B41 -138.2(5) . . . . ?
B44 B39 B40 B34 137.8(5) . . . . ?
B44 B39 B40 B35 99.6(5) . . . . ?
B44 B39 B40 B41 36.7(4) . . . . ?
B44 B39 B43 B37 -100.2(6) . . . . ?
B44 B39 B43 B38 -137.8(5) . . . . ?
B44 B39 B43 B42 -36.8(5) . . . . ?
B44 B40 B41 B35 137.4(5) . . . . ?
B44 B40 B41 B36 100.1(6) . . . . ?
B44 B40 B41 B42 36.7(5) . . . . ?
B44 B41 B42 B36 137.9(5) . . . . ?
B44 B41 B42 B37 100.0(5) . . . . ?
B44 B41 B42 B43 37.1(4) . . . . ?
B44 B42 B43 B37 137.7(5) . . . . ?
B44 B42 B43 B38 99.9(5) . . . . ?
B44 B42 B43 B39 37.1(4) . . . . ?
C13 N5 C15 C16 175.6(6) . . . . ?
C13 N5 C17 C18 -62.1(8) . . . . ?
C13 N5 C19 C20 -53.0(8) . . . . ?
C15 N5 C13 C14 67.2(8) . . . . ?
C15 N5 C17 C18 57.4(8) . . . . ?
C15 N5 C19 C20 -173.3(6) . . . . ?
C17 N5 C13 C14 -171.8(6) . . . . ?
C17 N5 C15 C16 56.5(8) . . . . ?
C17 N5 C19 C20 65.7(7) . . . . ?
C19 N5 C13 C14 -53.3(8) . . . . ?
C19 N5 C15 C16 -62.6(8) . . . . ?
C19 N5 C17 C18 177.3(6) . . . . ?
C21 N6 C23 C24 53.8(8) . . . . ?
C21 N6 C25 C26 -179.5(6) . . . . ?
C21 N6 C27 C28 67.0(7) . . . . ?
C23 N6 C21 C22 57.8(8) . . . . ?
C23 N6 C25 C26 58.2(8) . . . . ?
C23 N6 C27 C28 -172.0(6) . . . . ?
C25 N6 C21 C22 -62.4(8) . . . . ?
C25 N6 C23 C24 174.9(6) . . . . ?
C25 N6 C27 C28 -53.3(7) . . . . ?
C27 N6 C21 C22 176.5(6) . . . . ?
C27 N6 C23 C24 -64.7(8) . . . . ?
C27 N6 C25 C26 -60.3(8) . . . . ?

####################################################################### 
# 
# 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_mjl18067_0m
_database_code_depnum_ccdc_archive 'CCDC 1829933'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_audit_creation_date             2018-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H16 B11 I N O, C8 H20 N'
_chemical_formula_sum            'C16 H36 B11 I N2 O'
_chemical_formula_weight         518.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0970 5.4980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1861(5)
_cell_length_b                   11.3166(6)
_cell_length_c                   13.6234(6)
_cell_angle_alpha                71.718(3)
_cell_angle_beta                 83.920(4)
_cell_angle_gamma                72.759(4)
_cell_volume                     1284.19(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5079
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.656
_cell_measurement_theta_min      4.019
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    6.601
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1603 before and 0.0913 after correction. The Ratio of minimum to maximum transmission is 0.4973. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13350
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.958
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3609
_reflns_number_total             4856
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0051(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1127P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C)
2.d Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4A), B5(H5A), B6(H6), B7(H7A), B8(H8A), B9(H9), B10(H10),
 B11(H11), B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.70611(5) 0.80871(5) 0.06077(3) 0.0503(3) Uani 1 1 d . . . . .
O1 O 0.3526(6) 0.6122(4) 0.5532(4) 0.0549(14) Uani 1 1 d . . . . .
N1 N 0.3644(6) 0.8200(5) 0.4846(4) 0.0347(12) Uani 1 1 d . . . . .
H1 H 0.339308 0.895707 0.496384 0.042 Uiso 1 1 calc R . . . .
C1 C 0.2322(7) 0.7617(5) 0.6479(4) 0.0275(12) Uani 1 1 d . . . . .
C2 C 0.3208(7) 0.7232(6) 0.5579(4) 0.0344(14) Uani 1 1 d . . . . .
C3 C 0.4462(7) 0.8126(6) 0.3907(4) 0.0315(13) Uani 1 1 d . . . . .
C4 C 0.4323(7) 0.9285(6) 0.3113(5) 0.0348(14) Uani 1 1 d . . . . .
H4 H 0.370514 1.007756 0.321141 0.042 Uiso 1 1 calc R . . . .
C5 C 0.5091(8) 0.9278(6) 0.2178(5) 0.0382(15) Uani 1 1 d . . . . .
H5 H 0.501405 1.006587 0.163861 0.046 Uiso 1 1 calc R . . . .
C6 C 0.5968(7) 0.8114(6) 0.2037(5) 0.0330(13) Uani 1 1 d . . . . .
C7 C 0.6148(7) 0.6972(6) 0.2835(4) 0.0332(14) Uani 1 1 d . . . . .
H7 H 0.679397 0.618565 0.274214 0.040 Uiso 1 1 calc R . . . .
C8 C 0.5387(7) 0.6969(6) 0.3774(4) 0.0317(13) Uani 1 1 d . . . . .
H8 H 0.549990 0.618186 0.431914 0.038 Uiso 1 1 calc R . . . .
B2 B 0.3200(9) 0.8092(7) 0.7291(5) 0.0351(16) Uani 1 1 d . . . . .
H2 H 0.438879 0.818981 0.717609 0.042 Uiso 1 1 calc R . . . .
B3 B 0.1703(8) 0.9212(7) 0.6476(5) 0.0329(15) Uani 1 1 d . . . . .
H3 H 0.190595 1.004706 0.582730 0.040 Uiso 1 1 calc R . . . .
B4 B 0.0412(8) 0.8353(7) 0.6351(5) 0.0340(16) Uani 1 1 d . . . . .
H4A H -0.022710 0.861449 0.562212 0.041 Uiso 1 1 calc R . . . .
B5 B 0.1111(8) 0.6728(7) 0.7115(5) 0.0318(15) Uani 1 1 d . . . . .
H5A H 0.092607 0.591518 0.688821 0.038 Uiso 1 1 calc R . . . .
B6 B 0.2830(8) 0.6544(7) 0.7690(5) 0.0337(16) Uani 1 1 d . . . . .
H6 H 0.377546 0.562023 0.783779 0.040 Uiso 1 1 calc R . . . .
B7 B 0.1714(8) 0.9165(7) 0.7789(5) 0.0331(16) Uani 1 1 d . . . . .
H7A H 0.191515 0.997191 0.801790 0.040 Uiso 1 1 calc R . . . .
B8 B -0.0031(8) 0.9346(7) 0.7205(6) 0.0342(16) Uani 1 1 d . . . . .
H8A H -0.098091 1.026711 0.704603 0.041 Uiso 1 1 calc R . . . .
B9 B -0.0387(9) 0.7799(7) 0.7597(6) 0.0374(17) Uani 1 1 d . . . . .
H9 H -0.157807 0.770575 0.769618 0.045 Uiso 1 1 calc R . . . .
B10 B 0.1107(8) 0.6677(7) 0.8428(5) 0.0339(16) Uani 1 1 d . . . . .
H10 H 0.089821 0.584499 0.907693 0.041 Uiso 1 1 calc R . . . .
B11 B 0.2416(9) 0.7504(8) 0.8532(5) 0.0374(17) Uani 1 1 d . . . . .
H11 H 0.308866 0.720748 0.925131 0.045 Uiso 1 1 calc R . . . .
B12 B 0.0432(9) 0.8294(8) 0.8484(6) 0.0408(18) Uani 1 1 d . . . . .
H12 H -0.021536 0.853010 0.917384 0.049 Uiso 1 1 calc R . . . .
N2 N 0.8153(6) 0.3952(5) 0.7562(4) 0.0320(11) Uani 1 1 d . . . . .
C9 C 0.7102(7) 0.4951(6) 0.6731(4) 0.0377(15) Uani 1 1 d . . . . .
H9A H 0.698672 0.453895 0.621282 0.045 Uiso 1 1 calc R . . . .
H9B H 0.608518 0.522071 0.704806 0.045 Uiso 1 1 calc R . . . .
C10 C 0.7605(9) 0.6144(7) 0.6180(5) 0.0490(18) Uani 1 1 d . . . . .
H10A H 0.681875 0.675925 0.569208 0.074 Uiso 1 1 calc GR . . . .
H10B H 0.856082 0.590472 0.580201 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.776206 0.654724 0.668537 0.074 Uiso 1 1 calc GR . . . .
C11 C 0.9721(7) 0.3468(6) 0.7127(5) 0.0382(15) Uani 1 1 d . . . . .
H11A H 1.034866 0.277832 0.768949 0.046 Uiso 1 1 calc R . . . .
H11B H 1.019881 0.418970 0.690137 0.046 Uiso 1 1 calc R . . . .
C12 C 0.9771(9) 0.2940(8) 0.6229(6) 0.0537(19) Uani 1 1 d . . . . .
H12A H 0.921173 0.228389 0.641604 0.080 Uiso 1 1 calc GR . . . .
H12B H 1.083378 0.254672 0.606308 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.930123 0.364725 0.562547 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.7407(8) 0.2849(6) 0.8024(5) 0.0411(15) Uani 1 1 d . . . . .
H13A H 0.640972 0.320066 0.833146 0.049 Uiso 1 1 calc R . . . .
H13B H 0.720510 0.255154 0.745493 0.049 Uiso 1 1 calc R . . . .
C14 C 0.8308(9) 0.1692(7) 0.8835(5) 0.0460(17) Uani 1 1 d . . . . .
H14A H 0.928627 0.131209 0.853710 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.773428 0.104703 0.908041 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.849070 0.196408 0.941590 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.8359(8) 0.4537(6) 0.8399(5) 0.0374(15) Uani 1 1 d . . . . .
H15A H 0.896930 0.383606 0.896408 0.045 Uiso 1 1 calc R . . . .
H15B H 0.895198 0.517121 0.809636 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6905(9) 0.5200(7) 0.8856(5) 0.0516(19) Uani 1 1 d . . . . .
H16A H 0.635802 0.597451 0.832649 0.077 Uiso 1 1 calc GR . . . .
H16B H 0.714216 0.545104 0.943355 0.077 Uiso 1 1 calc GR . . . .
H16C H 0.626517 0.460623 0.910663 0.077 Uiso 1 1 calc GR . . . .


_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
I1 C6 2.099(6) . ?
O1 C2 1.223(8) . ?
N1 H1 0.8800 . ?
N1 C2 1.359(8) . ?
N1 C3 1.427(7) . ?
C1 C2 1.506(8) . ?
C1 B2 1.726(9) . ?
C1 B3 1.723(9) . ?
C1 B4 1.706(9) . ?
C1 B5 1.706(9) . ?
C1 B6 1.727(8) . ?
C3 C4 1.395(8) . ?
C3 C8 1.388(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(9) . ?
C6 C7 1.382(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(8) . ?
C8 H8 0.9500 . ?
B2 H2 1.1200 . ?
B2 B3 1.772(10) . ?
B2 B6 1.788(11) . ?
B2 B7 1.772(10) . ?
B2 B11 1.772(10) . ?
B3 H3 1.1200 . ?
B3 B4 1.791(11) . ?
B3 B7 1.775(9) . ?
B3 B8 1.778(10) . ?
B4 H4A 1.1200 . ?
B4 B5 1.765(10) . ?
B4 B8 1.798(10) . ?
B4 B9 1.776(10) . ?
B5 H5A 1.1200 . ?
B5 B6 1.764(10) . ?
B5 B9 1.764(10) . ?
B5 B10 1.770(10) . ?
B6 H6 1.1200 . ?
B6 B10 1.776(10) . ?
B6 B11 1.757(10) . ?
B7 H7A 1.1200 . ?
B7 B8 1.795(10) . ?
B7 B11 1.789(11) . ?
B7 B12 1.767(11) . ?
B8 H8A 1.1200 . ?
B8 B9 1.781(11) . ?
B8 B12 1.786(11) . ?
B9 H9 1.1200 . ?
B9 B10 1.781(10) . ?
B9 B12 1.790(11) . ?
B10 H10 1.1200 . ?
B10 B11 1.768(11) . ?
B10 B12 1.773(11) . ?
B11 H11 1.1200 . ?
B11 B12 1.774(11) . ?
B12 H12 1.1200 . ?
N2 C9 1.508(7) . ?
N2 C11 1.510(8) . ?
N2 C13 1.532(8) . ?
N2 C15 1.540(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.503(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.512(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.505(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.503(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C2 N1 H1 116.4 . . ?
C2 N1 C3 127.3(5) . . ?
C3 N1 H1 116.4 . . ?
C2 C1 B2 119.4(5) . . ?
C2 C1 B3 121.4(5) . . ?
C2 C1 B4 118.6(5) . . ?
C2 C1 B5 116.4(5) . . ?
C2 C1 B6 116.1(5) . . ?
B2 C1 B6 62.4(4) . . ?
B3 C1 B2 61.8(4) . . ?
B3 C1 B6 113.3(4) . . ?
B4 C1 B2 114.1(5) . . ?
B4 C1 B3 63.0(4) . . ?
B4 C1 B5 62.3(4) . . ?
B4 C1 B6 113.8(5) . . ?
B5 C1 B2 113.1(5) . . ?
B5 C1 B3 113.5(5) . . ?
B5 C1 B6 61.8(4) . . ?
O1 C2 N1 123.2(6) . . ?
O1 C2 C1 121.8(6) . . ?
N1 C2 C1 115.0(5) . . ?
C4 C3 N1 117.1(5) . . ?
C8 C3 N1 122.7(5) . . ?
C8 C3 C4 120.2(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 I1 119.7(4) . . ?
C7 C6 I1 119.7(4) . . ?
C7 C6 C5 120.5(6) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.3(6) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 119.4(5) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C1 B2 H2 124.5 . . ?
C1 B2 B3 59.0(4) . . ?
C1 B2 B6 58.8(4) . . ?
C1 B2 B7 105.4(5) . . ?
C1 B2 B11 104.6(5) . . ?
B3 B2 H2 121.2 . . ?
B3 B2 B6 108.1(5) . . ?
B3 B2 B11 108.3(5) . . ?
B6 B2 H2 121.8 . . ?
B7 B2 H2 121.9 . . ?
B7 B2 B3 60.1(4) . . ?
B7 B2 B6 108.0(5) . . ?
B7 B2 B11 60.7(4) . . ?
B11 B2 H2 122.5 . . ?
B11 B2 B6 59.1(4) . . ?
C1 B3 B2 59.2(4) . . ?
C1 B3 H3 124.6 . . ?
C1 B3 B4 58.0(4) . . ?
C1 B3 B7 105.4(5) . . ?
C1 B3 B8 105.2(5) . . ?
B2 B3 H3 121.4 . . ?
B2 B3 B4 107.9(5) . . ?
B2 B3 B7 59.9(4) . . ?
B2 B3 B8 108.6(5) . . ?
B4 B3 H3 121.6 . . ?
B7 B3 H3 121.8 . . ?
B7 B3 B4 108.7(5) . . ?
B7 B3 B8 60.7(4) . . ?
B8 B3 H3 121.7 . . ?
B8 B3 B4 60.5(4) . . ?
C1 B4 B3 59.0(4) . . ?
C1 B4 H4A 124.1 . . ?
C1 B4 B5 58.9(4) . . ?
C1 B4 B8 105.0(5) . . ?
C1 B4 B9 105.1(5) . . ?
B3 B4 H4A 122.0 . . ?
B3 B4 B8 59.4(4) . . ?
B5 B4 B3 107.4(5) . . ?
B5 B4 H4A 121.8 . . ?
B5 B4 B8 107.4(5) . . ?
B5 B4 B9 59.8(4) . . ?
B8 B4 H4A 122.6 . . ?
B9 B4 B3 107.2(5) . . ?
B9 B4 H4A 122.6 . . ?
B9 B4 B8 59.8(4) . . ?
C1 B5 B4 58.8(4) . . ?
C1 B5 H5A 124.0 . . ?
C1 B5 B6 59.7(4) . . ?
C1 B5 B9 105.6(5) . . ?
C1 B5 B10 106.2(5) . . ?
B4 B5 H5A 120.9 . . ?
B4 B5 B10 109.2(5) . . ?
B6 B5 B4 109.1(5) . . ?
B6 B5 H5A 120.7 . . ?
B6 B5 B9 108.9(5) . . ?
B6 B5 B10 60.3(4) . . ?
B9 B5 B4 60.4(4) . . ?
B9 B5 H5A 121.9 . . ?
B9 B5 B10 60.5(4) . . ?
B10 B5 H5A 121.6 . . ?
C1 B6 B2 58.8(4) . . ?
C1 B6 B5 58.5(4) . . ?
C1 B6 H6 124.4 . . ?
C1 B6 B10 105.0(5) . . ?
C1 B6 B11 105.2(5) . . ?
B2 B6 H6 121.7 . . ?
B5 B6 B2 107.5(5) . . ?
B5 B6 H6 121.8 . . ?
B5 B6 B10 60.0(4) . . ?
B10 B6 B2 107.8(5) . . ?
B10 B6 H6 122.3 . . ?
B11 B6 B2 60.0(4) . . ?
B11 B6 B5 107.9(5) . . ?
B11 B6 H6 122.1 . . ?
B11 B6 B10 60.1(4) . . ?
B2 B7 B3 59.9(4) . . ?
B2 B7 H7A 121.9 . . ?
B2 B7 B8 107.9(5) . . ?
B2 B7 B11 59.7(4) . . ?
B3 B7 H7A 122.0 . . ?
B3 B7 B8 59.8(4) . . ?
B3 B7 B11 107.4(5) . . ?
B8 B7 H7A 121.7 . . ?
B11 B7 H7A 122.1 . . ?
B11 B7 B8 107.8(5) . . ?
B12 B7 B2 107.8(5) . . ?
B12 B7 B3 107.7(5) . . ?
B12 B7 H7A 121.8 . . ?
B12 B7 B8 60.2(4) . . ?
B12 B7 B11 59.8(4) . . ?
B3 B8 B4 60.1(4) . . ?
B3 B8 B7 59.6(4) . . ?
B3 B8 H8A 122.2 . . ?
B3 B8 B9 107.5(5) . . ?
B3 B8 B12 106.8(5) . . ?
B4 B8 H8A 121.9 . . ?
B7 B8 B4 107.5(5) . . ?
B7 B8 H8A 122.2 . . ?
B9 B8 B4 59.5(4) . . ?
B9 B8 B7 107.5(5) . . ?
B9 B8 H8A 121.8 . . ?
B9 B8 B12 60.3(4) . . ?
B12 B8 B4 107.4(5) . . ?
B12 B8 B7 59.2(4) . . ?
B12 B8 H8A 122.3 . . ?
B4 B9 B8 60.7(4) . . ?
B4 B9 H9 121.4 . . ?
B4 B9 B10 108.2(5) . . ?
B4 B9 B12 108.1(5) . . ?
B5 B9 B4 59.8(4) . . ?
B5 B9 B8 108.2(5) . . ?
B5 B9 H9 122.1 . . ?
B5 B9 B10 59.9(4) . . ?
B5 B9 B12 107.1(5) . . ?
B8 B9 H9 121.2 . . ?
B8 B9 B12 60.0(4) . . ?
B10 B9 B8 108.3(5) . . ?
B10 B9 H9 121.7 . . ?
B10 B9 B12 59.5(4) . . ?
B12 B9 H9 122.2 . . ?
B5 B10 B6 59.7(4) . . ?
B5 B10 B9 59.6(4) . . ?
B5 B10 H10 122.4 . . ?
B5 B10 B12 107.6(5) . . ?
B6 B10 B9 107.7(5) . . ?
B6 B10 H10 122.2 . . ?
B9 B10 H10 121.5 . . ?
B11 B10 B5 107.1(5) . . ?
B11 B10 B6 59.4(4) . . ?
B11 B10 B9 108.3(5) . . ?
B11 B10 H10 121.9 . . ?
B11 B10 B12 60.1(4) . . ?
B12 B10 B6 107.6(5) . . ?
B12 B10 B9 60.5(4) . . ?
B12 B10 H10 121.6 . . ?
B2 B11 B7 59.7(4) . . ?
B2 B11 H11 121.5 . . ?
B2 B11 B12 107.4(5) . . ?
B6 B11 B2 60.9(4) . . ?
B6 B11 B7 108.6(5) . . ?
B6 B11 B10 60.5(4) . . ?
B6 B11 H11 120.9 . . ?
B6 B11 B12 108.4(5) . . ?
B7 B11 H11 121.9 . . ?
B10 B11 B2 108.9(5) . . ?
B10 B11 B7 108.1(5) . . ?
B10 B11 H11 121.3 . . ?
B10 B11 B12 60.1(4) . . ?
B12 B11 B7 59.5(4) . . ?
B12 B11 H11 122.2 . . ?
B7 B12 B8 60.7(4) . . ?
B7 B12 B9 108.3(5) . . ?
B7 B12 B10 108.8(5) . . ?
B7 B12 B11 60.7(4) . . ?
B7 B12 H12 120.9 . . ?
B8 B12 B9 59.7(4) . . ?
B8 B12 H12 121.3 . . ?
B9 B12 H12 122.1 . . ?
B10 B12 B8 108.4(5) . . ?
B10 B12 B9 60.0(4) . . ?
B10 B12 B11 59.8(4) . . ?
B10 B12 H12 121.5 . . ?
B11 B12 B8 108.9(5) . . ?
B11 B12 B9 107.7(5) . . ?
B11 B12 H12 121.5 . . ?
C9 N2 C11 111.4(5) . . ?
C9 N2 C13 106.4(5) . . ?
C9 N2 C15 110.7(5) . . ?
C11 N2 C13 111.2(5) . . ?
C11 N2 C15 106.7(5) . . ?
C13 N2 C15 110.5(5) . . ?
N2 C9 H9A 108.4 . . ?
N2 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 N2 115.5(5) . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 108.4 . . ?
N2 C11 H11B 108.4 . . ?
N2 C11 C12 115.6(6) . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 108.3 . . ?
N2 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 N2 115.9(5) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 N2 115.1(5) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
