# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_231026_mn34
_audit_block_doi                 10.5517/ccdc.csd.cc2kj7t5
_database_code_depnum_ccdc_archive 'CCDC 2369107'
loop_
_audit_author_name
_audit_author_address
'Yuji Nishii'
;Osaka University
Japan
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 B10 O2 S'
_chemical_formula_sum            'C10 H20 B10 O2 S'
_chemical_formula_weight         312.42
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H20 B10 S O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.7117(2)
_cell_length_b                   7.2609(2)
_cell_length_c                   26.2516(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1660.54(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6698
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.6930
_cell_measurement_theta_min      5.3350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 -3 0.0505
-1 4 3 0.0570
5 2 4 0.0027
0 -5 -4 0.0843
-4 1 -11 0.0532
-2 0 -16 0.0272
-5 -1 -6 0.0519
0 -4 -9 0.0925
0 0 0 0.0000
-6 0 3 0.0421
1 -3 13 0.0332
5 1 -8 0.0027
-5 0 -7 0.0459
-1 3 12 0.0619
5 0 7 0.0042
0 -3 -13 0.0649

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.5505 -0.1936 -3.1619 -0.0765 -0.3211 0.9439
-1.4488 4.4756 3.1290 0.2033 0.8467 0.4918
4.8199 2.1262 4.4565 0.1630 0.6814 -0.7136
-0.0542 -4.5796 -4.0304 -0.2266 -0.9442 -0.2390
-4.1177 0.8997 -11.2280 -0.5765 -0.0454 0.8158
-1.7699 0.2535 -16.1637 -0.9088 -0.0717 0.4111
-5.2139 -0.6942 -6.0871 -0.2528 -0.4129 0.8750
-0.0675 -4.0106 -8.9543 -0.5144 -0.8399 -0.1732
0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000
-5.5726 0.3547 2.5803 0.2579 -0.1978 0.9457
0.8898 -3.0796 12.6238 0.7240 -0.5552 -0.4093
4.8113 1.0512 -8.0817 -0.5663 0.4343 -0.7005
-5.1568 0.0347 -6.9920 -0.3079 -0.2636 0.9142
-1.0823 3.1754 12.1729 0.7257 0.6200 0.2981
5.0910 0.0838 7.4109 0.3334 0.2854 -0.8986
-0.1256 -3.0071 -13.1211 -0.7579 -0.6476 -0.0786

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.101
_diffrn_reflns_theta_min         3.367
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -52.00   0.50    1.11    --  -42.80 151.00-155.00   52
  2  ω    -68.00 -43.00   0.50    1.11    --  -42.80 122.00  42.00   50
  3  ω   -101.00 -57.00   0.50    1.11    --  -42.80-151.00 159.00   88
  4  ω     60.00 111.00   0.50    1.11    --   42.80-151.00 159.00  102
  5  ω     58.00  85.00   0.50    1.11    --   42.80 151.00-155.00   54
  6  ω     46.00  75.00   0.50    1.11    --   42.80-122.00 -38.00   58
  7  ω     67.00  92.00   0.50    4.46    --   96.50-122.00 -38.00   50
  8  ω     91.00 117.00   0.50    4.46    --   96.50 122.00  42.00   52
  9  ω     35.00 128.00   0.50    4.46    --   96.50-151.00 159.00  186
 10  ω   -130.00 -75.00   0.50    4.46    -- -108.01 151.00-155.00  110
 11  ω   -150.00-125.00   0.50    4.46    -- -108.01-122.00 -38.00   50
 12  ω   -110.00 -38.00   0.50    4.46    -- -108.01 122.00  42.00  144
 13  ω   -110.00 -85.00   0.50    4.46    -- -108.01-151.00 159.00   50
 14  ω    -37.00   0.00   0.50    1.11    --   42.80 -19.00 -60.00   74
 15  ω    -31.00   2.00   0.50    1.11    --   42.80 -19.00 -90.00   66
 16  ω    -31.00  20.00   0.50    1.11    --   42.80 -37.00  60.00  102
 17  ω    -32.00   4.00   0.50    1.11    --   42.80 -19.00-180.00   72
 18  ω    -35.00   2.00   0.50    1.11    --   42.80 -19.00 -30.00   74
 19  ω     39.00 115.00   0.50    1.11    --   42.80  57.00-150.00  152
 20  ω     80.00 140.00   0.50    4.46    --   96.50  77.00 -60.00  120
 21  ω     46.00  98.00   0.50    4.46    --   96.50 -94.00 120.00  104
 22  ω    -65.00 -35.00   0.50    4.46    -- -108.01  45.00-180.00   60
 23  ω    -55.00 -30.00   0.50    4.46    -- -108.01  30.00  90.00   50
 24  ω    -56.00 -29.00   0.50    4.46    -- -108.01  30.00 -60.00   54
 25  ω   -157.00-131.00   0.50    4.46    -- -108.01 -30.00-180.00   52
 26  ω    -56.00 -30.00   0.50    4.46    -- -108.01  30.00 -30.00   52
 27  ω    -90.00 -36.00   0.50    4.46    -- -108.01  61.00  60.00  108
 28  ω    -67.00 -32.00   0.50    4.46    -- -108.01  45.00-150.00   70
 29  ω   -177.00 -84.00   0.50    4.46    -- -108.01 -30.00 -90.00  186
 30  ω    -57.00 -30.00   0.50    4.46    -- -108.01  30.00  30.00   54
 31  ω    -57.00 -32.00   0.50    4.46    -- -108.01  30.00-180.00   50
 32  ω   -117.00 -90.00   0.50    4.46    -- -108.01 -15.00  60.00   54
 33  ω    -96.00 -37.00   0.50    4.46    -- -108.01 125.00 -60.00  118
 34  ω   -159.00-134.00   0.50    4.46    -- -108.01 -15.00  60.00   50
 35  ω   -121.00 -34.00   0.50    4.46    -- -108.01  77.00-120.00  174
 36  ω   -109.00 -45.00   0.50    4.46    -- -108.01 115.00-168.97  128
 37  ω    -55.00 -29.00   0.50    4.46    -- -108.01  30.00 120.00   52
 38  ω    -63.00 -38.00   0.50    4.46    -- -108.01  45.00  60.00   50
 39  ω   -127.00 -93.00   0.50    4.46    -- -108.01 -30.00-180.00   68
 40  ω    -68.00 -43.00   0.50    4.46    -- -108.01  45.00 -90.00   50
 41  ω   -108.00 -83.00   0.50    4.46    -- -108.01 112.00-120.82   50
 42  ω   -109.00 -38.00   0.50    4.46    -- -108.01 125.00 -90.00  142
 43  ω   -165.00 -94.00   0.50    4.46    -- -108.01 -45.00  30.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193809000
_diffrn_orient_matrix_UB_12      -0.0016271000
_diffrn_orient_matrix_UB_13      0.0583207000
_diffrn_orient_matrix_UB_21      0.0494890000
_diffrn_orient_matrix_UB_22      0.2036500000
_diffrn_orient_matrix_UB_23      0.0022096000
_diffrn_orient_matrix_UB_31      -0.1687083000
_diffrn_orient_matrix_UB_32      0.0594771000
_diffrn_orient_matrix_UB_33      -0.0060245000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                2745
_reflns_number_total             3349
_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       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.14(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.762
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      1.734
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S001-B009 \\sim S0-B009
 with sigma of 0.02
 S001-C00M \\sim S0-C00N
 with sigma of 0.02
 C00D-O00J \\sim C00E-O00K
 with sigma of 0.02
 C00F-O00J \\sim C3-O00K
 with sigma of 0.02
 C00F-C00L \\sim C3-C1
 with sigma of 0.02
 C00F-C00M \\sim C3-C00N
 with sigma of 0.02
 C00L-C00S \\sim C1-C00T
 with sigma of 0.02
 C00M-C5 \\sim C00N-C5A
 with sigma of 0.02
 C00P-C00S \\sim C00Q-C00T
 with sigma of 0.02
 C00P-C5 \\sim C00Q-C5A
 with sigma of 0.02
 O2-C6 \\sim O2A-C6A
 with sigma of 0.02
 O2-C5 \\sim O2A-C5A
 with sigma of 0.02
 S001-C00F \\sim S0-C3
 with sigma of 0.04
 S001-C5 \\sim S0-C5A
 with sigma of 0.04
 B009-C00M \\sim B009-C00N
 with sigma of 0.04
 C00D-C00F \\sim C00E-C3
 with sigma of 0.04
 C00F-C00S \\sim C3-C00T
 with sigma of 0.04
 C00F-C5 \\sim C3-C5A
 with sigma of 0.04
 O00J-C00L \\sim O00K-C1
 with sigma of 0.04
 O00J-C00M \\sim O00K-C00N
 with sigma of 0.04
 C00L-C00M \\sim C1-C00N
 with sigma of 0.04
 C00L-C00P \\sim C1-C00Q
 with sigma of 0.04
 C00M-C00P \\sim C00N-C00Q
 with sigma of 0.04
 C00M-O2 \\sim C00N-O2A
 with sigma of 0.04
 C00P-O2 \\sim C00Q-O2A
 with sigma of 0.04
 C00S-C5 \\sim C00T-C5A
 with sigma of 0.04
 C6-C5 \\sim C6A-C5A
 with sigma of 0.04
3. Rigid bond restraints
 C5, C00M, C00F, C00L, C00S, C00P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C00N, C5A, C00Q, C00T, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C3 \\sim C00N \\sim C5A \\sim C00Q \\sim C00T: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C5 \\sim C00M \\sim C00F \\sim C00L \\sim C00S \\sim C00P: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Sof(S0)=Sof(C00N)=Sof(C5A)=Sof(O2A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C00Q)=Sof(H00Q)=Sof(C00T)=Sof(H00T)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(O00K)=
 Sof(C00E)=Sof(H00K)=Sof(H00M)=Sof(H00N)=1-FVAR(1)
 Sof(S001)=Sof(C00D)=Sof(H00D)=Sof(H00E)=Sof(H00F)=Sof(C00F)=Sof(O00J)=
 Sof(C00L)=Sof(H00L)=Sof(C00M)=Sof(C00P)=Sof(H00P)=Sof(C00S)=Sof(H00S)=Sof(O2)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C5)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00P(H00P), C00S(H00S), C00Q(H00Q), C00T(H00T), C1(H1)
6.b Idealised Me refined as rotating group:
 C00D(H00D,H00E,H00F), C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC), C00E(H00K,H00M,
 H00N)
6.c Boron cage BH refined with riding coordinates:
 B005(H005), B006(H006), B008(H008), B00A(H00A), B00B(H00B), B00C(H00C),
 B00E(H00G), C00G(H00H), B00H(H00I), B00I(H00J), C9(H9)
;
_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
S001 S 0.4824(3) 0.8172(6) 0.61577(12) 0.0248(11) Uani 0.505(7) 1 d D . P A 1
B005 B 0.1968(10) 0.6245(14) 0.5533(3) 0.0354(19) Uani 1 1 d . . . . .
H005 H 0.267653 0.542814 0.527015 0.043 Uiso 1 1 calc R U . . .
B006 B 0.0380(5) 0.749(2) 0.53677(18) 0.0379(13) Uani 1 1 d . . . . .
H006 H 0.003627 0.745463 0.496459 0.046 Uiso 1 1 calc R U . . .
B008 B 0.1369(5) 0.7457(17) 0.65514(17) 0.0287(10) Uani 1 1 d . . . . .
H008 H 0.168312 0.743862 0.695721 0.034 Uiso 1 1 calc R U . . .
B009 B 0.2778(5) 0.7468(16) 0.60558(18) 0.0287(10) Uani 1 1 d D . . . .
B00A B -0.0159(10) 0.8579(18) 0.6317(3) 0.044(2) Uani 1 1 d . . . . .
H00A H -0.086798 0.931683 0.659726 0.053 Uiso 1 1 calc R U . . .
B00B B -0.0264(9) 0.6336(14) 0.6301(3) 0.036(2) Uani 1 1 d . . . . .
H00B H -0.104281 0.554019 0.654637 0.043 Uiso 1 1 calc R U . . .
B00C B 0.1581(11) 0.5526(13) 0.6164(4) 0.0368(19) Uani 1 1 d . . . . .
H00C H 0.205248 0.423570 0.631795 0.044 Uiso 1 1 calc R U . . .
C00D C 0.546(7) 0.271(4) 0.5480(15) 0.072(11) Uani 0.505(7) 1 d D . P A 1
H00D H 0.496520 0.279227 0.515334 0.107 Uiso 0.505(7) 1 calc R U P A 1
H00E H 0.496156 0.177635 0.568027 0.107 Uiso 0.505(7) 1 calc R U P A 1
H00F H 0.651843 0.239080 0.543369 0.107 Uiso 0.505(7) 1 calc R U P A 1
B00E B 0.1644(10) 0.9464(15) 0.6157(4) 0.042(2) Uani 1 1 d . . . . .
H00G H 0.212961 1.075701 0.630425 0.050 Uiso 1 1 calc R U . . .
C00F C 0.5836(14) 0.4540(18) 0.6232(5) 0.025(3) Uani 0.505(7) 1 d D U P A 1
C00G C 0.0069(10) 0.5587(19) 0.5710(4) 0.063(3) Uani 1 1 d . . . . .
H00H H -0.046006 0.432245 0.556031 0.076 Uiso 1 1 calc R U . . .
B00H B 0.1986(8) 0.8678(14) 0.5528(3) 0.0313(19) Uani 1 1 d . . . . .
H00I H 0.270603 0.944409 0.525661 0.038 Uiso 1 1 calc R U . . .
B00I B -0.1026(6) 0.760(3) 0.5811(2) 0.062(3) Uani 1 1 d . . . . .
H00J H -0.226114 0.771990 0.572952 0.074 Uiso 1 1 calc R U . . .
O00J O 0.5349(14) 0.4458(15) 0.5738(4) 0.038(3) Uani 0.505(7) 1 d D . P A 1
C00L C 0.6579(18) 0.308(2) 0.6470(5) 0.031(3) Uani 0.505(7) 1 d D U P A 1
H00L H 0.666873 0.194379 0.631188 0.037 Uiso 0.505(7) 1 calc R U P A 1
C00M C 0.5660(14) 0.6257(15) 0.6474(5) 0.024(3) Uiso 0.505(7) 1 d D U P A 1
C9 C 0.0159(12) 0.9480(18) 0.5700(4) 0.070(4) Uani 1 1 d . . . . .
H9 H -0.030367 1.077823 0.554743 0.085 Uiso 1 1 calc R U . . .
C00P C 0.6934(16) 0.497(2) 0.7215(5) 0.035(3) Uani 0.505(7) 1 d D U P A 1
H00P H 0.721765 0.505928 0.755522 0.042 Uiso 0.505(7) 1 calc R U P A 1
C00S C 0.7196(15) 0.339(2) 0.6964(6) 0.034(3) Uani 0.505(7) 1 d D U P A 1
H00S H 0.779507 0.248547 0.711493 0.041 Uiso 0.505(7) 1 calc R U P A 1
O2 O 0.5980(13) 0.815(2) 0.7193(5) 0.028(3) Uani 0.505(7) 1 d D . P A 1
C6 C 0.6654(16) 0.846(3) 0.7685(5) 0.031(3) Uani 0.505(7) 1 d D . P A 1
H6A H 0.773024 0.817502 0.767165 0.047 Uiso 0.505(7) 1 calc R U P A 1
H6B H 0.616388 0.767748 0.793142 0.047 Uiso 0.505(7) 1 calc R U P A 1
H6C H 0.651957 0.972278 0.778090 0.047 Uiso 0.505(7) 1 calc R U P A 1
C5 C 0.6234(14) 0.648(2) 0.6973(6) 0.026(3) Uani 0.505(7) 1 d D U P A 1
S0 S 0.4867(3) 0.6821(6) 0.61752(13) 0.0272(11) Uani 0.495(7) 1 d D . P A 2
C00N C 0.5623(12) 0.8775(17) 0.6501(5) 0.025(3) Uani 0.495(7) 1 d D U P A 2
C5A C 0.5883(14) 1.040(2) 0.6248(5) 0.028(3) Uani 0.495(7) 1 d D U P A 2
O2A O 0.5329(10) 1.0540(14) 0.5761(4) 0.029(2) Uani 0.495(7) 1 d D . P A 2
C6A C 0.530(6) 1.235(3) 0.5538(12) 0.042(6) Uani 0.495(7) 1 d D . P A 2
H6AA H 0.456568 1.238732 0.526655 0.063 Uiso 0.495(7) 1 calc R U P A 2
H6AB H 0.630256 1.264488 0.540552 0.063 Uiso 0.495(7) 1 calc R U P A 2
H6AC H 0.502728 1.324111 0.579322 0.063 Uiso 0.495(7) 1 calc R U P A 2
C00Q C 0.6635(17) 1.190(2) 0.6493(5) 0.031(3) Uani 0.495(7) 1 d D U P A 2
H00Q H 0.681051 1.300118 0.631955 0.038 Uiso 0.495(7) 1 calc R U P A 2
C00T C 0.7086(15) 1.1701(19) 0.6982(5) 0.028(3) Uani 0.495(7) 1 d D U P A 2
H00T H 0.749733 1.270715 0.715307 0.034 Uiso 0.495(7) 1 calc R U P A 2
C1 C 0.6950(15) 0.9990(17) 0.7242(5) 0.025(3) Uani 0.495(7) 1 d D U P A 2
H1 H 0.737702 0.982672 0.756319 0.030 Uiso 0.495(7) 1 calc R U P A 2
C3 C 0.6167(18) 0.858(2) 0.7004(6) 0.025(3) Uani 0.495(7) 1 d D U P A 2
O00K O 0.5957(14) 0.690(2) 0.7221(5) 0.032(3) Uani 0.495(7) 1 d D . P A 2
C00E C 0.6565(18) 0.660(2) 0.7722(6) 0.035(4) Uani 0.495(7) 1 d D . P A 2
H00K H 0.766543 0.655972 0.770597 0.052 Uiso 0.495(7) 1 calc R U P A 2
H00M H 0.618818 0.544508 0.785171 0.052 Uiso 0.495(7) 1 calc R U P A 2
H00N H 0.624784 0.757776 0.794266 0.052 Uiso 0.495(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 B009 1.873(6) . ?
S001 C00M 1.776(10) . ?
B005 H005 1.1000 . ?
B005 B006 1.708(13) . ?
B005 B009 1.780(11) . ?
B005 B00C 1.768(13) . ?
B005 C00G 1.783(12) . ?
B005 B00H 1.767(8) . ?
B006 H006 1.1000 . ?
B006 C00G 1.670(17) . ?
B006 B00H 1.697(12) . ?
B006 B00I 1.691(7) . ?
B006 C9 1.699(18) . ?
B008 H008 1.1000 . ?
B008 B009 1.789(6) . ?
B008 B00A 1.678(12) . ?
B008 B00B 1.766(10) . ?
B008 B00C 1.743(13) . ?
B008 B00E 1.803(15) . ?
B009 B00C 1.777(14) . ?
B009 B00E 1.774(14) . ?
B009 B00H 1.780(11) . ?
B009 S0 1.906(5) . ?
B00A H00A 1.1000 . ?
B00A B00B 1.632(11) . ?
B00A B00E 1.748(13) . ?
B00A B00I 1.684(15) . ?
B00A C9 1.769(14) . ?
B00B H00B 1.1000 . ?
B00B B00C 1.749(12) . ?
B00B C00G 1.669(14) . ?
B00B B00I 1.717(15) . ?
B00C H00C 1.1000 . ?
B00C C00G 1.776(13) . ?
C00D H00D 0.9600 . ?
C00D H00E 0.9600 . ?
C00D H00F 0.9600 . ?
C00D O00J 1.44(3) . ?
B00E H00G 1.1000 . ?
B00E B00H 1.773(13) . ?
B00E C9 1.766(16) . ?
C00F O00J 1.367(15) . ?
C00F C00L 1.388(17) . ?
C00F C00M 1.407(17) . ?
C00G H00H 1.1000 . ?
C00G B00I 1.77(2) . ?
B00H H00I 1.1000 . ?
B00H C9 1.754(12) . ?
B00I H00J 1.1000 . ?
B00I C9 1.73(2) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.420(19) . ?
C00M C5 1.412(19) . ?
C9 H9 1.1000 . ?
C00P H00P 0.9300 . ?
C00P C00S 1.34(2) . ?
C00P C5 1.411(18) . ?
C00S H00S 0.9300 . ?
O2 C6 1.437(16) . ?
O2 C5 1.360(19) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
S0 C00N 1.783(11) . ?
C00N C5A 1.37(2) . ?
C00N C3 1.409(19) . ?
C5A O2A 1.370(16) . ?
C5A C00Q 1.428(19) . ?
O2A C6A 1.44(2) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.35(2) . ?
C00T H00T 0.9300 . ?
C00T C1 1.422(19) . ?
C1 H1 0.9300 . ?
C1 C3 1.380(19) . ?
C3 O00K 1.359(18) . ?
O00K C00E 1.435(18) . ?
C00E H00K 0.9600 . ?
C00E H00M 0.9600 . ?
C00E H00N 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00M S001 B009 104.1(5) . . ?
B006 B005 H005 125.4 . . ?
B006 B005 B009 104.7(7) . . ?
B006 B005 B00C 103.9(6) . . ?
B006 B005 C00G 57.1(6) . . ?
B006 B005 B00H 58.4(6) . . ?
B009 B005 H005 122.0 . . ?
B009 B005 C00G 107.5(6) . . ?
B00C B005 H005 122.4 . . ?
B00C B005 B009 60.1(5) . . ?
B00C B005 C00G 60.0(5) . . ?
C00G B005 H005 122.6 . . ?
B00H B005 H005 122.0 . . ?
B00H B005 B009 60.2(5) . . ?
B00H B005 B00C 107.7(7) . . ?
B00H B005 C00G 106.2(8) . . ?
B005 B006 H006 116.9 . . ?
C00G B006 B005 63.7(7) . . ?
C00G B006 H006 117.0 . . ?
C00G B006 B00H 114.9(6) . . ?
C00G B006 B00I 63.5(8) . . ?
C00G B006 C9 114.2(4) . . ?
B00H B006 B005 62.5(3) . . ?
B00H B006 H006 118.3 . . ?
B00H B006 C9 62.2(7) . . ?
B00I B006 B005 116.0(7) . . ?
B00I B006 H006 117.7 . . ?
B00I B006 B00H 113.7(7) . . ?
B00I B006 C9 61.5(8) . . ?
C9 B006 B005 114.3(6) . . ?
C9 B006 H006 118.8 . . ?
B009 B008 H008 122.3 . . ?
B009 B008 B00E 59.2(5) . . ?
B00A B008 H008 124.0 . . ?
B00A B008 B009 106.0(5) . . ?
B00A B008 B00B 56.5(4) . . ?
B00A B008 B00C 105.1(6) . . ?
B00A B008 B00E 60.2(6) . . ?
B00B B008 H008 123.7 . . ?
B00B B008 B009 106.5(5) . . ?
B00B B008 B00E 105.4(6) . . ?
B00C B008 H008 122.0 . . ?
B00C B008 B009 60.4(5) . . ?
B00C B008 B00B 59.8(5) . . ?
B00C B008 B00E 107.5(4) . . ?
B00E B008 H008 122.2 . . ?
B005 B009 S001 128.6(4) . . ?
B005 B009 B008 106.6(6) . . ?
B005 B009 B00H 59.5(3) . . ?
B005 B009 S0 112.5(5) . . ?
B008 B009 S001 123.4(4) . . ?
B008 B009 S0 122.3(4) . . ?
B00C B009 S001 138.8(6) . . ?
B00C B009 B005 59.6(6) . . ?
B00C B009 B008 58.5(5) . . ?
B00C B009 B00H 106.8(5) . . ?
B00C B009 S0 109.8(6) . . ?
B00E B009 S001 106.6(6) . . ?
B00E B009 B005 107.6(5) . . ?
B00E B009 B008 60.8(5) . . ?
B00E B009 B00C 107.3(3) . . ?
B00E B009 B00H 59.8(5) . . ?
B00E B009 S0 135.1(6) . . ?
B00H B009 S001 110.2(5) . . ?
B00H B009 B008 107.6(4) . . ?
B00H B009 S0 128.3(4) . . ?
B008 B00A H00A 115.9 . . ?
B008 B00A B00E 63.5(6) . . ?
B008 B00A B00I 116.2(9) . . ?
B008 B00A C9 113.0(6) . . ?
B00B B00A B008 64.5(6) . . ?
B00B B00A H00A 118.2 . . ?
B00B B00A B00E 114.2(8) . . ?
B00B B00A B00I 62.3(9) . . ?
B00B B00A C9 110.8(9) . . ?
B00E B00A H00A 119.1 . . ?
B00E B00A C9 60.3(6) . . ?
B00I B00A H00A 118.7 . . ?
B00I B00A B00E 111.6(7) . . ?
B00I B00A C9 60.2(7) . . ?
C9 B00A H00A 121.4 . . ?
B008 B00B H00B 121.4 . . ?
B00A B00B B008 59.0(6) . . ?
B00A B00B H00B 122.9 . . ?
B00A B00B B00C 106.9(7) . . ?
B00A B00B C00G 109.8(9) . . ?
B00A B00B B00I 60.3(8) . . ?
B00C B00B B008 59.4(5) . . ?
B00C B00B H00B 120.7 . . ?
C00G B00B B008 110.9(6) . . ?
C00G B00B H00B 118.7 . . ?
C00G B00B B00C 62.6(5) . . ?
C00G B00B B00I 63.0(7) . . ?
B00I B00B B008 110.1(8) . . ?
B00I B00B H00B 118.8 . . ?
B00I B00B B00C 112.4(6) . . ?
B005 B00C B009 60.3(5) . . ?
B005 B00C H00C 121.7 . . ?
B005 B00C C00G 60.4(5) . . ?
B008 B00C B005 109.2(7) . . ?
B008 B00C B009 61.1(5) . . ?
B008 B00C B00B 60.8(4) . . ?
B008 B00C H00C 120.6 . . ?
B008 B00C C00G 107.0(7) . . ?
B009 B00C H00C 121.0 . . ?
B00B B00C B005 105.6(7) . . ?
B00B B00C B009 107.8(6) . . ?
B00B B00C H00C 123.6 . . ?
B00B B00C C00G 56.5(6) . . ?
C00G B00C B009 108.0(7) . . ?
C00G B00C H00C 123.0 . . ?
H00D C00D H00E 109.5 . . ?
H00D C00D H00F 109.5 . . ?
H00E C00D H00F 109.5 . . ?
O00J C00D H00D 109.5 . . ?
O00J C00D H00E 109.5 . . ?
O00J C00D H00F 109.5 . . ?
B008 B00E H00G 122.7 . . ?
B009 B00E B008 60.0(5) . . ?
B009 B00E H00G 122.4 . . ?
B00A B00E B008 56.4(5) . . ?
B00A B00E B009 103.7(7) . . ?
B00A B00E H00G 125.1 . . ?
B00A B00E B00H 104.8(7) . . ?
B00A B00E C9 60.5(5) . . ?
B00H B00E B008 107.3(7) . . ?
B00H B00E B009 60.3(5) . . ?
B00H B00E H00G 122.5 . . ?
C9 B00E B008 107.4(6) . . ?
C9 B00E B009 108.2(7) . . ?
C9 B00E H00G 121.0 . . ?
C9 B00E B00H 59.4(5) . . ?
O00J C00F C00L 122.6(11) . . ?
O00J C00F C00M 115.7(11) . . ?
C00L C00F C00M 121.5(12) . . ?
B005 C00G H00H 121.3 . . ?
B006 C00G B005 59.2(5) . . ?
B006 C00G B00C 105.2(6) . . ?
B006 C00G H00H 124.5 . . ?
B006 C00G B00I 58.8(6) . . ?
B00B C00G B005 108.4(6) . . ?
B00B C00G B006 105.0(8) . . ?
B00B C00G B00C 60.9(5) . . ?
B00B C00G H00H 122.1 . . ?
B00B C00G B00I 59.8(6) . . ?
B00C C00G B005 59.6(5) . . ?
B00C C00G H00H 122.0 . . ?
B00I C00G B005 108.5(8) . . ?
B00I C00G B00C 108.7(7) . . ?
B00I C00G H00H 121.2 . . ?
B005 B00H B009 60.2(6) . . ?
B005 B00H B00E 108.2(8) . . ?
B005 B00H H00I 121.0 . . ?
B006 B00H B005 59.1(6) . . ?
B006 B00H B009 105.2(7) . . ?
B006 B00H B00E 104.8(5) . . ?
B006 B00H H00I 124.5 . . ?
B006 B00H C9 59.0(7) . . ?
B009 B00H H00I 122.2 . . ?
B00E B00H B009 59.9(5) . . ?
B00E B00H H00I 122.5 . . ?
C9 B00H B005 108.8(8) . . ?
C9 B00H B009 108.4(6) . . ?
C9 B00H B00E 60.1(6) . . ?
C9 B00H H00I 121.1 . . ?
B006 B00I B00B 102.0(7) . . ?
B006 B00I C00G 57.7(7) . . ?
B006 B00I H00J 125.4 . . ?
B006 B00I C9 59.5(7) . . ?
B00A B00I B006 103.8(6) . . ?
B00A B00I B00B 57.3(4) . . ?
B00A B00I C00G 102.9(6) . . ?
B00A B00I H00J 124.0 . . ?
B00A B00I C9 62.3(8) . . ?
B00B B00I C00G 57.2(6) . . ?
B00B B00I H00J 124.4 . . ?
B00B B00I C9 108.5(6) . . ?
C00G B00I H00J 124.2 . . ?
C9 B00I C00G 107.7(4) . . ?
C9 B00I H00J 119.4 . . ?
C00F O00J C00D 118(2) . . ?
C00F C00L H00L 121.1 . . ?
C00F C00L C00S 117.8(14) . . ?
C00S C00L H00L 121.1 . . ?
C00F C00M S001 121.9(10) . . ?
C00F C00M C5 118.9(9) . . ?
C5 C00M S001 119.2(10) . . ?
B006 C9 B00A 100.0(7) . . ?
B006 C9 B00E 105.1(7) . . ?
B006 C9 B00H 58.8(5) . . ?
B006 C9 B00I 59.0(7) . . ?
B006 C9 H9 125.7 . . ?
B00A C9 H9 126.3 . . ?
B00E C9 B00A 59.3(6) . . ?
B00E C9 H9 121.4 . . ?
B00H C9 B00A 104.8(7) . . ?
B00H C9 B00E 60.5(5) . . ?
B00H C9 H9 121.6 . . ?
B00I C9 B00A 57.5(5) . . ?
B00I C9 B00E 108.5(7) . . ?
B00I C9 B00H 108.8(8) . . ?
B00I C9 H9 121.1 . . ?
C00S C00P H00P 119.4 . . ?
C00S C00P C5 121.2(14) . . ?
C5 C00P H00P 119.4 . . ?
C00L C00S H00S 119.4 . . ?
C00P C00S C00L 121.3(12) . . ?
C00P C00S H00S 119.4 . . ?
C5 O2 C6 116.9(15) . . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
O2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C00P C5 C00M 118.7(14) . . ?
O2 C5 C00M 116.1(12) . . ?
O2 C5 C00P 125.1(16) . . ?
C00N S0 B009 103.6(5) . . ?
C5A C00N S0 120.8(10) . . ?
C5A C00N C3 119.0(10) . . ?
C3 C00N S0 119.5(11) . . ?
C00N C5A C00Q 121.0(12) . . ?
O2A C5A C00N 117.3(12) . . ?
O2A C5A C00Q 121.7(13) . . ?
C5A O2A C6A 116.9(15) . . ?
O2A C6A H6AA 109.5 . . ?
O2A C6A H6AB 109.5 . . ?
O2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C00Q H00Q 120.7 . . ?
C00T C00Q C5A 118.6(14) . . ?
C00T C00Q H00Q 120.7 . . ?
C00Q C00T H00T 119.1 . . ?
C00Q C00T C1 121.8(12) . . ?
C1 C00T H00T 119.1 . . ?
C00T C1 H1 120.9 . . ?
C3 C1 C00T 118.2(13) . . ?
C3 C1 H1 120.9 . . ?
C1 C3 C00N 121.0(14) . . ?
O00K C3 C00N 116.0(13) . . ?
O00K C3 C1 122.9(14) . . ?
C3 O00K C00E 118.2(15) . . ?
O00K C00E H00K 109.5 . . ?
O00K C00E H00M 109.5 . . ?
O00K C00E H00N 109.5 . . ?
H00K C00E H00M 109.5 . . ?
H00K C00E H00N 109.5 . . ?
H00M C00E H00N 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
S001 B009 B00C B005 -115.3(8) . . . . ?
S001 B009 B00C B008 106.3(6) . . . . ?
S001 B009 B00C B00B 146.6(6) . . . . ?
S001 B009 B00C C00G -153.8(6) . . . . ?
S001 B009 B00E B008 -119.4(4) . . . . ?
S001 B009 B00E B00A -156.4(5) . . . . ?
S001 B009 B00E B00H 104.1(5) . . . . ?
S001 B009 B00E C9 140.6(5) . . . . ?
S001 B009 B00H B005 123.6(6) . . . . ?
S001 B009 B00H B006 163.4(5) . . . . ?
S001 B009 B00H B00E -98.0(7) . . . . ?
S001 B009 B00H C9 -134.8(7) . . . . ?
S001 C00M C5 C00P -178.3(11) . . . . ?
S001 C00M C5 O2 5.4(19) . . . . ?
B005 B006 C00G B00B 102.7(7) . . . . ?
B005 B006 C00G B00C 39.4(6) . . . . ?
B005 B006 C00G B00I 142.4(7) . . . . ?
B005 B006 B00H B009 -40.4(5) . . . . ?
B005 B006 B00H B00E -102.6(8) . . . . ?
B005 B006 B00H C9 -143.0(7) . . . . ?
B005 B006 B00I B00A 59.3(14) . . . . ?
B005 B006 B00I B00B 0.3(14) . . . . ?
B005 B006 B00I C00G -37.5(9) . . . . ?
B005 B006 B00I C9 104.8(10) . . . . ?
B005 B006 C9 B00A -65.5(8) . . . . ?
B005 B006 C9 B00E -4.8(9) . . . . ?
B005 B006 C9 B00H 35.8(7) . . . . ?
B005 B006 C9 B00I -107.6(8) . . . . ?
B005 B009 B00C B008 -138.4(6) . . . . ?
B005 B009 B00C B00B -98.2(7) . . . . ?
B005 B009 B00C C00G -38.5(6) . . . . ?
B005 B009 B00E B008 99.6(6) . . . . ?
B005 B009 B00E B00A 62.6(8) . . . . ?
B005 B009 B00E B00H -36.9(6) . . . . ?
B005 B009 B00E C9 -0.4(8) . . . . ?
B005 B009 B00H B006 39.8(5) . . . . ?
B005 B009 B00H B00E 138.4(7) . . . . ?
B005 B009 B00H C9 101.6(8) . . . . ?
B005 B00C C00G B006 -39.3(6) . . . . ?
B005 B00C C00G B00B -138.2(8) . . . . ?
B005 B00C C00G B00I -100.9(8) . . . . ?
B005 C00G B00I B006 33.6(6) . . . . ?
B005 C00G B00I B00A -64.7(8) . . . . ?
B005 C00G B00I B00B -101.0(7) . . . . ?
B005 C00G B00I C9 0.0(6) . . . . ?
B005 B00H C9 B006 -33.0(7) . . . . ?
B005 B00H C9 B00A 59.8(10) . . . . ?
B005 B00H C9 B00E 100.7(9) . . . . ?
B005 B00H C9 B00I -0.3(10) . . . . ?
B006 B005 B009 S001 -131.8(7) . . . . ?
B006 B005 B009 B008 61.6(9) . . . . ?
B006 B005 B009 B00C 97.8(7) . . . . ?
B006 B005 B009 B00E -2.3(8) . . . . ?
B006 B005 B009 B00H -39.4(5) . . . . ?
B006 B005 B009 S0 -161.7(6) . . . . ?
B006 B005 B00C B008 -61.2(8) . . . . ?
B006 B005 B00C B009 -99.1(7) . . . . ?
B006 B005 B00C B00B 2.7(9) . . . . ?
B006 B005 B00C C00G 37.9(8) . . . . ?
B006 B005 C00G B00B -96.8(9) . . . . ?
B006 B005 C00G B00C -134.7(7) . . . . ?
B006 B005 C00G B00I -33.4(6) . . . . ?
B006 B005 B00H B009 133.9(4) . . . . ?
B006 B005 B00H B00E 96.7(5) . . . . ?
B006 B005 B00H C9 33.0(6) . . . . ?
B006 C00G B00I B00A -98.3(8) . . . . ?
B006 C00G B00I B00B -134.5(6) . . . . ?
B006 C00G B00I C9 -33.6(5) . . . . ?
B006 B00H C9 B00A 92.8(8) . . . . ?
B006 B00H C9 B00E 133.7(7) . . . . ?
B006 B00H C9 B00I 32.7(7) . . . . ?
B006 B00I C9 B00A -128.5(7) . . . . ?
B006 B00I C9 B00E -96.8(7) . . . . ?
B006 B00I C9 B00H -32.6(6) . . . . ?
B008 B009 B00C B005 138.4(6) . . . . ?
B008 B009 B00C B00B 40.3(5) . . . . ?
B008 B009 B00C C00G 99.9(7) . . . . ?
B008 B009 B00E B00A -37.0(5) . . . . ?
B008 B009 B00E B00H -136.5(6) . . . . ?
B008 B009 B00E C9 -100.0(6) . . . . ?
B008 B009 B00H B005 -99.3(8) . . . . ?
B008 B009 B00H B006 -59.5(8) . . . . ?
B008 B009 B00H B00E 39.1(6) . . . . ?
B008 B009 B00H C9 2.3(10) . . . . ?
B008 B00A B00B B00C -36.8(6) . . . . ?
B008 B00A B00B C00G -103.0(6) . . . . ?
B008 B00A B00B B00I -143.4(4) . . . . ?
B008 B00A B00E B009 38.8(6) . . . . ?
B008 B00A B00E B00H 101.1(7) . . . . ?
B008 B00A B00E C9 142.1(8) . . . . ?
B008 B00A B00I B006 -58.8(13) . . . . ?
B008 B00A B00I B00B 36.8(6) . . . . ?
B008 B00A B00I C00G 0.7(10) . . . . ?
B008 B00A B00I C9 -102.8(9) . . . . ?
B008 B00A C9 B006 65.0(10) . . . . ?
B008 B00A C9 B00E -36.7(8) . . . . ?
B008 B00A C9 B00H 4.8(12) . . . . ?
B008 B00A C9 B00I 108.0(10) . . . . ?
B008 B00B B00C B005 -103.6(7) . . . . ?
B008 B00B B00C B009 -40.4(6) . . . . ?
B008 B00B B00C C00G -140.6(8) . . . . ?
B008 B00B C00G B005 -1.4(11) . . . . ?
B008 B00B C00G B006 -63.4(9) . . . . ?
B008 B00B C00G B00C 35.8(7) . . . . ?
B008 B00B C00G B00I -102.6(9) . . . . ?
B008 B00B B00I B006 65.8(11) . . . . ?
B008 B00B B00I B00A -33.0(5) . . . . ?
B008 B00B B00I C00G 103.8(7) . . . . ?
B008 B00B B00I C9 4.3(10) . . . . ?
B008 B00C C00G B005 102.8(7) . . . . ?
B008 B00C C00G B006 63.6(9) . . . . ?
B008 B00C C00G B00B -35.4(6) . . . . ?
B008 B00C C00G B00I 1.9(9) . . . . ?
B008 B00E B00H B005 -1.3(8) . . . . ?
B008 B00E B00H B006 60.5(8) . . . . ?
B008 B00E B00H B009 -38.7(5) . . . . ?
B008 B00E B00H C9 100.3(7) . . . . ?
B008 B00E C9 B006 -60.4(7) . . . . ?
B008 B00E C9 B00A 32.4(6) . . . . ?
B008 B00E C9 B00H -100.2(7) . . . . ?
B008 B00E C9 B00I 1.5(9) . . . . ?
B009 S001 C00M C00F 66.3(11) . . . . ?
B009 S001 C00M C5 -116.9(11) . . . . ?
B009 B005 B006 C00G -101.6(7) . . . . ?
B009 B005 B006 B00H 40.3(5) . . . . ?
B009 B005 B006 B00I -64.2(12) . . . . ?
B009 B005 B006 C9 4.5(9) . . . . ?
B009 B005 B00C B008 37.9(5) . . . . ?
B009 B005 B00C B00B 101.8(7) . . . . ?
B009 B005 B00C C00G 137.1(8) . . . . ?
B009 B005 C00G B006 96.4(7) . . . . ?
B009 B005 C00G B00B -0.4(11) . . . . ?
B009 B005 C00G B00C -38.2(7) . . . . ?
B009 B005 C00G B00I 63.0(8) . . . . ?
B009 B005 B00H B006 -133.9(4) . . . . ?
B009 B005 B00H B00E -37.2(6) . . . . ?
B009 B005 B00H C9 -100.9(7) . . . . ?
B009 B008 B00A B00B 99.5(8) . . . . ?
B009 B008 B00A B00E -38.9(7) . . . . ?
B009 B008 B00A B00I 63.4(11) . . . . ?
B009 B008 B00A C9 -3.4(11) . . . . ?
B009 B008 B00B B00A -98.5(8) . . . . ?
B009 B008 B00B B00C 39.8(7) . . . . ?
B009 B008 B00B C00G 2.7(11) . . . . ?
B009 B008 B00B B00I -65.0(9) . . . . ?
B009 B008 B00C B005 -37.6(5) . . . . ?
B009 B008 B00C B00B -135.1(6) . . . . ?
B009 B008 B00C C00G -101.5(6) . . . . ?
B009 B008 B00E B00A 135.4(7) . . . . ?
B009 B008 B00E B00H 38.8(5) . . . . ?
B009 B008 B00E C9 101.3(7) . . . . ?
B009 B00C C00G B005 38.4(6) . . . . ?
B009 B00C C00G B006 -0.8(9) . . . . ?
B009 B00C C00G B00B -99.8(7) . . . . ?
B009 B00C C00G B00I -62.5(8) . . . . ?
B009 B00E B00H B005 37.4(6) . . . . ?
B009 B00E B00H B006 99.2(8) . . . . ?
B009 B00E B00H C9 139.0(7) . . . . ?
B009 B00E C9 B006 3.0(8) . . . . ?
B009 B00E C9 B00A 95.7(8) . . . . ?
B009 B00E C9 B00H -36.8(6) . . . . ?
B009 B00E C9 B00I 64.8(9) . . . . ?
B009 B00H C9 B006 -97.0(7) . . . . ?
B009 B00H C9 B00A -4.1(11) . . . . ?
B009 B00H C9 B00E 36.7(7) . . . . ?
B009 B00H C9 B00I -64.3(9) . . . . ?
B009 S0 C00N C5A -72.3(10) . . . . ?
B009 S0 C00N C3 117.0(11) . . . . ?
B00A B008 B009 S001 130.7(8) . . . . ?
B00A B008 B009 B005 -61.9(10) . . . . ?
B00A B008 B009 B00C -98.6(8) . . . . ?
B00A B008 B009 B00E 39.3(8) . . . . ?
B00A B008 B009 B00H 0.7(10) . . . . ?
B00A B008 B009 S0 166.7(8) . . . . ?
B00A B008 B00B B00C 138.3(8) . . . . ?
B00A B008 B00B C00G 101.2(9) . . . . ?
B00A B008 B00B B00I 33.5(6) . . . . ?
B00A B008 B00C B005 62.5(8) . . . . ?
B00A B008 B00C B009 100.1(6) . . . . ?
B00A B008 B00C B00B -35.1(6) . . . . ?
B00A B008 B00C C00G -1.4(8) . . . . ?
B00A B008 B00E B009 -135.4(7) . . . . ?
B00A B008 B00E B00H -96.6(7) . . . . ?
B00A B008 B00E C9 -34.1(7) . . . . ?
B00A B00B B00C B005 -67.0(9) . . . . ?
B00A B00B B00C B008 36.6(7) . . . . ?
B00A B00B B00C B009 -3.9(10) . . . . ?
B00A B00B B00C C00G -104.0(9) . . . . ?
B00A B00B C00G B005 62.0(10) . . . . ?
B00A B00B C00G B006 0.0(9) . . . . ?
B00A B00B C00G B00C 99.2(8) . . . . ?
B00A B00B C00G B00I -39.2(8) . . . . ?
B00A B00B B00I B006 98.8(10) . . . . ?
B00A B00B B00I C00G 136.8(7) . . . . ?
B00A B00B B00I C9 37.2(9) . . . . ?
B00A B00E B00H B005 -60.1(9) . . . . ?
B00A B00E B00H B006 1.7(10) . . . . ?
B00A B00E B00H B009 -97.5(8) . . . . ?
B00A B00E B00H C9 41.5(7) . . . . ?
B00A B00E C9 B006 -92.8(8) . . . . ?
B00A B00E C9 B00H -132.6(8) . . . . ?
B00A B00E C9 B00I -30.9(8) . . . . ?
B00A B00I C9 B006 128.5(7) . . . . ?
B00A B00I C9 B00E 31.6(8) . . . . ?
B00A B00I C9 B00H 95.8(8) . . . . ?
B00B B008 B009 S001 -170.2(7) . . . . ?
B00B B008 B009 B005 -2.8(9) . . . . ?
B00B B008 B009 B00C -39.5(7) . . . . ?
B00B B008 B009 B00E 98.4(7) . . . . ?
B00B B008 B009 B00H 59.7(10) . . . . ?
B00B B008 B009 S0 -134.2(7) . . . . ?
B00B B008 B00A B00E -138.3(8) . . . . ?
B00B B008 B00A B00I -36.0(7) . . . . ?
B00B B008 B00A C9 -102.9(10) . . . . ?
B00B B008 B00C B005 97.5(7) . . . . ?
B00B B008 B00C B009 135.1(6) . . . . ?
B00B B008 B00C C00G 33.6(6) . . . . ?
B00B B008 B00E B009 -100.3(6) . . . . ?
B00B B008 B00E B00A 35.1(6) . . . . ?
B00B B008 B00E B00H -61.5(7) . . . . ?
B00B B008 B00E C9 1.0(8) . . . . ?
B00B B00A B00E B008 -41.1(8) . . . . ?
B00B B00A B00E B009 -2.4(10) . . . . ?
B00B B00A B00E B00H 60.0(10) . . . . ?
B00B B00A B00E C9 101.0(10) . . . . ?
B00B B00A B00I B006 -95.6(10) . . . . ?
B00B B00A B00I C00G -36.2(8) . . . . ?
B00B B00A B00I C9 -139.6(7) . . . . ?
B00B B00A C9 B006 -5.1(9) . . . . ?
B00B B00A C9 B00E -106.8(9) . . . . ?
B00B B00A C9 B00H -65.3(11) . . . . ?
B00B B00A C9 B00I 37.9(8) . . . . ?
B00B B00C C00G B005 138.2(8) . . . . ?
B00B B00C C00G B006 99.0(9) . . . . ?
B00B B00C C00G B00I 37.3(7) . . . . ?
B00B C00G B00I B006 134.5(6) . . . . ?
B00B C00G B00I B00A 36.2(6) . . . . ?
B00B C00G B00I C9 101.0(7) . . . . ?
B00B B00I C9 B006 93.3(8) . . . . ?
B00B B00I C9 B00A -35.1(6) . . . . ?
B00B B00I C9 B00E -3.5(11) . . . . ?
B00B B00I C9 B00H 60.7(10) . . . . ?
B00C B005 B006 C00G -39.4(7) . . . . ?
B00C B005 B006 B00H 102.5(7) . . . . ?
B00C B005 B006 B00I -2.0(12) . . . . ?
B00C B005 B006 C9 66.8(9) . . . . ?
B00C B005 B009 S001 130.4(9) . . . . ?
B00C B005 B009 B008 -36.2(6) . . . . ?
B00C B005 B009 B00E -100.1(5) . . . . ?
B00C B005 B009 B00H -137.2(7) . . . . ?
B00C B005 B009 S0 100.5(7) . . . . ?
B00C B005 C00G B006 134.7(7) . . . . ?
B00C B005 C00G B00B 37.8(7) . . . . ?
B00C B005 C00G B00I 101.3(7) . . . . ?
B00C B005 B00H B006 -95.7(6) . . . . ?
B00C B005 B00H B009 38.2(5) . . . . ?
B00C B005 B00H B00E 1.0(10) . . . . ?
B00C B005 B00H C9 -62.7(9) . . . . ?
B00C B008 B009 S001 -130.7(8) . . . . ?
B00C B008 B009 B005 36.7(6) . . . . ?
B00C B008 B009 B00E 137.9(4) . . . . ?
B00C B008 B009 B00H 99.2(7) . . . . ?
B00C B008 B009 S0 -94.7(8) . . . . ?
B00C B008 B00A B00B 36.5(7) . . . . ?
B00C B008 B00A B00E -101.8(5) . . . . ?
B00C B008 B00A B00I 0.5(10) . . . . ?
B00C B008 B00A C9 -66.4(10) . . . . ?
B00C B008 B00B B00A -138.3(8) . . . . ?
B00C B008 B00B C00G -37.1(8) . . . . ?
B00C B008 B00B B00I -104.8(8) . . . . ?
B00C B008 B00E B009 -37.7(4) . . . . ?
B00C B008 B00E B00A 97.7(6) . . . . ?
B00C B008 B00E B00H 1.1(5) . . . . ?
B00C B008 B00E C9 63.6(6) . . . . ?
B00C B009 B00E B008 36.8(4) . . . . ?
B00C B009 B00E B00A -0.2(6) . . . . ?
B00C B009 B00E B00H -99.7(5) . . . . ?
B00C B009 B00E C9 -63.2(6) . . . . ?
B00C B009 B00H B005 -37.8(7) . . . . ?
B00C B009 B00H B006 2.0(7) . . . . ?
B00C B009 B00H B00E 100.6(5) . . . . ?
B00C B009 B00H C9 63.8(9) . . . . ?
B00C B00B C00G B005 -37.2(7) . . . . ?
B00C B00B C00G B006 -99.2(6) . . . . ?
B00C B00B C00G B00I -138.4(8) . . . . ?
B00C B00B B00I B006 1.6(12) . . . . ?
B00C B00B B00I B00A -97.2(8) . . . . ?
B00C B00B B00I C00G 39.6(7) . . . . ?
B00C B00B B00I C9 -60.0(11) . . . . ?
B00C C00G B00I B006 96.8(6) . . . . ?
B00C C00G B00I B00A -1.5(9) . . . . ?
B00C C00G B00I B00B -37.8(6) . . . . ?
B00C C00G B00I C9 63.2(7) . . . . ?
B00E B008 B009 S001 91.4(8) . . . . ?
B00E B008 B009 B005 -101.2(7) . . . . ?
B00E B008 B009 B00C -137.9(4) . . . . ?
B00E B008 B009 B00H -38.7(7) . . . . ?
B00E B008 B009 S0 127.4(8) . . . . ?
B00E B008 B00A B00B 138.3(8) . . . . ?
B00E B008 B00A B00I 102.3(9) . . . . ?
B00E B008 B00A C9 35.4(8) . . . . ?
B00E B008 B00B B00A -36.7(7) . . . . ?
B00E B008 B00B B00C 101.6(5) . . . . ?
B00E B008 B00B C00G 64.5(9) . . . . ?
B00E B008 B00B B00I -3.3(8) . . . . ?
B00E B008 B00C B005 -0.5(6) . . . . ?
B00E B008 B00C B009 37.1(4) . . . . ?
B00E B008 B00C B00B -98.0(6) . . . . ?
B00E B008 B00C C00G -64.3(6) . . . . ?
B00E B009 B00C B005 100.6(6) . . . . ?
B00E B009 B00C B008 -37.8(4) . . . . ?
B00E B009 B00C B00B 2.4(6) . . . . ?
B00E B009 B00C C00G 62.1(6) . . . . ?
B00E B009 B00H B005 -138.4(7) . . . . ?
B00E B009 B00H B006 -98.6(7) . . . . ?
B00E B009 B00H C9 -36.8(7) . . . . ?
B00E B00A B00B B008 40.7(7) . . . . ?
B00E B00A B00B B00C 4.0(12) . . . . ?
B00E B00A B00B C00G -62.3(10) . . . . ?
B00E B00A B00B B00I -102.7(8) . . . . ?
B00E B00A B00I B006 11.3(14) . . . . ?
B00E B00A B00I B00B 106.9(9) . . . . ?
B00E B00A B00I C00G 70.7(10) . . . . ?
B00E B00A B00I C9 -32.7(9) . . . . ?
B00E B00A C9 B006 101.7(7) . . . . ?
B00E B00A C9 B00H 41.5(7) . . . . ?
B00E B00A C9 B00I 144.7(9) . . . . ?
B00E B00H C9 B006 -133.7(7) . . . . ?
B00E B00H C9 B00A -40.9(8) . . . . ?
B00E B00H C9 B00I -101.0(7) . . . . ?
C00F C00L C00S C00P 7(2) . . . . ?
C00F C00M C5 C00P -1(2) . . . . ?
C00F C00M C5 O2 -177.7(13) . . . . ?
C00G B005 B006 B00H 141.9(7) . . . . ?
C00G B005 B006 B00I 37.4(10) . . . . ?
C00G B005 B006 C9 106.1(6) . . . . ?
C00G B005 B009 S001 168.6(8) . . . . ?
C00G B005 B009 B008 2.0(10) . . . . ?
C00G B005 B009 B00C 38.2(7) . . . . ?
C00G B005 B009 B00E -61.9(9) . . . . ?
C00G B005 B009 B00H -99.0(8) . . . . ?
C00G B005 B009 S0 138.7(7) . . . . ?
C00G B005 B00C B008 -99.1(8) . . . . ?
C00G B005 B00C B009 -137.1(7) . . . . ?
C00G B005 B00C B00B -35.2(7) . . . . ?
C00G B005 B00H B006 -32.7(6) . . . . ?
C00G B005 B00H B009 101.3(6) . . . . ?
C00G B005 B00H B00E 64.1(8) . . . . ?
C00G B005 B00H C9 0.3(11) . . . . ?
C00G B006 B00H B005 37.6(8) . . . . ?
C00G B006 B00H B009 -2.8(9) . . . . ?
C00G B006 B00H B00E -65.0(10) . . . . ?
C00G B006 B00H C9 -105.4(6) . . . . ?
C00G B006 B00I B00A 96.7(9) . . . . ?
C00G B006 B00I B00B 37.8(8) . . . . ?
C00G B006 B00I C9 142.3(4) . . . . ?
C00G B006 C9 B00A 5.3(6) . . . . ?
C00G B006 C9 B00E 65.9(6) . . . . ?
C00G B006 C9 B00H 106.6(6) . . . . ?
C00G B006 C9 B00I -36.8(5) . . . . ?
C00G B00B B00C B005 37.0(7) . . . . ?
C00G B00B B00C B008 140.6(8) . . . . ?
C00G B00B B00C B009 100.2(7) . . . . ?
C00G B00B B00I B006 -38.0(8) . . . . ?
C00G B00B B00I B00A -136.8(7) . . . . ?
C00G B00B B00I C9 -99.6(6) . . . . ?
C00G B00I C9 B006 32.8(5) . . . . ?
C00G B00I C9 B00A -95.6(6) . . . . ?
C00G B00I C9 B00E -64.0(7) . . . . ?
C00G B00I C9 B00H 0.2(7) . . . . ?
B00H B005 B006 C00G -141.9(7) . . . . ?
B00H B005 B006 B00I -104.5(10) . . . . ?
B00H B005 B006 C9 -35.7(8) . . . . ?
B00H B005 B009 S001 -92.5(8) . . . . ?
B00H B005 B009 B008 101.0(7) . . . . ?
B00H B005 B009 B00C 137.2(7) . . . . ?
B00H B005 B009 B00E 37.0(7) . . . . ?
B00H B005 B009 S0 -122.3(6) . . . . ?
B00H B005 B00C B008 -0.3(9) . . . . ?
B00H B005 B00C B009 -38.3(6) . . . . ?
B00H B005 B00C B00B 63.6(8) . . . . ?
B00H B005 B00C C00G 98.8(8) . . . . ?
B00H B005 C00G B006 33.2(7) . . . . ?
B00H B005 C00G B00B -63.6(10) . . . . ?
B00H B005 C00G B00C -101.5(8) . . . . ?
B00H B005 C00G B00I -0.2(9) . . . . ?
B00H B006 C00G B005 -37.1(7) . . . . ?
B00H B006 C00G B00B 65.6(8) . . . . ?
B00H B006 C00G B00C 2.3(10) . . . . ?
B00H B006 C00G B00I 105.3(8) . . . . ?
B00H B006 B00I B00A -10.4(14) . . . . ?
B00H B006 B00I B00B -69.4(13) . . . . ?
B00H B006 B00I C00G -107.2(9) . . . . ?
B00H B006 B00I C9 35.2(9) . . . . ?
B00H B006 C9 B00A -101.3(7) . . . . ?
B00H B006 C9 B00E -40.6(6) . . . . ?
B00H B006 C9 B00I -143.4(7) . . . . ?
B00H B009 B00C B005 37.7(5) . . . . ?
B00H B009 B00C B008 -100.7(6) . . . . ?
B00H B009 B00C B00B -60.5(7) . . . . ?
B00H B009 B00C C00G -0.8(8) . . . . ?
B00H B009 B00E B008 136.5(6) . . . . ?
B00H B009 B00E B00A 99.5(7) . . . . ?
B00H B009 B00E C9 36.5(6) . . . . ?
B00H B00E C9 B006 39.8(6) . . . . ?
B00H B00E C9 B00A 132.6(8) . . . . ?
B00H B00E C9 B00I 101.7(9) . . . . ?
B00I B006 C00G B005 -142.4(7) . . . . ?
B00I B006 C00G B00B -39.6(6) . . . . ?
B00I B006 C00G B00C -103.0(7) . . . . ?
B00I B006 B00H B005 108.1(10) . . . . ?
B00I B006 B00H B009 67.7(11) . . . . ?
B00I B006 B00H B00E 5.5(12) . . . . ?
B00I B006 B00H C9 -34.9(9) . . . . ?
B00I B006 C9 B00A 42.1(5) . . . . ?
B00I B006 C9 B00E 102.8(6) . . . . ?
B00I B006 C9 B00H 143.4(7) . . . . ?
B00I B00A B00B B008 143.4(4) . . . . ?
B00I B00A B00B B00C 106.6(6) . . . . ?
B00I B00A B00B C00G 40.4(6) . . . . ?
B00I B00A B00E B008 -109.4(10) . . . . ?
B00I B00A B00E B009 -70.7(10) . . . . ?
B00I B00A B00E B00H -8.3(12) . . . . ?
B00I B00A B00E C9 32.7(10) . . . . ?
B00I B00A C9 B006 -43.0(7) . . . . ?
B00I B00A C9 B00E -144.7(9) . . . . ?
B00I B00A C9 B00H -103.2(9) . . . . ?
B00I B00B B00C B005 -2.8(10) . . . . ?
B00I B00B B00C B008 100.8(9) . . . . ?
B00I B00B B00C B009 60.4(9) . . . . ?
B00I B00B B00C C00G -39.8(9) . . . . ?
B00I B00B C00G B005 101.2(9) . . . . ?
B00I B00B C00G B006 39.2(6) . . . . ?
B00I B00B C00G B00C 138.4(8) . . . . ?
O00J C00F C00L C00S 172.6(13) . . . . ?
O00J C00F C00M S001 1.2(17) . . . . ?
O00J C00F C00M C5 -175.6(12) . . . . ?
C00L C00F O00J C00D 8(3) . . . . ?
C00L C00F C00M S001 175.8(11) . . . . ?
C00L C00F C00M C5 -1(2) . . . . ?
C00M S001 B009 B005 -88.5(9) . . . . ?
C00M S001 B009 B008 76.0(9) . . . . ?
C00M S001 B009 B00C -2.7(9) . . . . ?
C00M S001 B009 B00E 141.6(6) . . . . ?
C00M S001 B009 B00H -155.1(7) . . . . ?
C00M C00F O00J C00D -178(3) . . . . ?
C00M C00F C00L C00S -2(2) . . . . ?
C9 B006 C00G B005 -106.3(6) . . . . ?
C9 B006 C00G B00B -3.6(6) . . . . ?
C9 B006 C00G B00C -66.9(8) . . . . ?
C9 B006 C00G B00I 36.1(5) . . . . ?
C9 B006 B00H B005 143.0(7) . . . . ?
C9 B006 B00H B009 102.6(6) . . . . ?
C9 B006 B00H B00E 40.4(7) . . . . ?
C9 B006 B00I B00A -45.6(9) . . . . ?
C9 B006 B00I B00B -104.5(8) . . . . ?
C9 B006 B00I C00G -142.3(4) . . . . ?
C9 B00A B00B B008 106.4(7) . . . . ?
C9 B00A B00B B00C 69.7(9) . . . . ?
C9 B00A B00B C00G 3.4(11) . . . . ?
C9 B00A B00B B00I -37.0(6) . . . . ?
C9 B00A B00E B008 -142.1(8) . . . . ?
C9 B00A B00E B009 -103.4(7) . . . . ?
C9 B00A B00E B00H -41.0(7) . . . . ?
C9 B00A B00I B006 44.0(8) . . . . ?
C9 B00A B00I B00B 139.6(7) . . . . ?
C9 B00A B00I C00G 103.4(5) . . . . ?
C9 B00E B00H B005 -101.6(8) . . . . ?
C9 B00E B00H B006 -39.8(7) . . . . ?
C9 B00E B00H B009 -139.0(7) . . . . ?
C00S C00P C5 C00M 7(2) . . . . ?
C00S C00P C5 O2 -177.3(15) . . . . ?
C6 O2 C5 C00M -175.5(12) . . . . ?
C6 O2 C5 C00P 8(2) . . . . ?
C5 C00P C00S C00L -10(2) . . . . ?
S0 B009 B00C B005 -105.1(5) . . . . ?
S0 B009 B00C B008 116.5(4) . . . . ?
S0 B009 B00C B00B 156.8(5) . . . . ?
S0 B009 B00C C00G -143.6(6) . . . . ?
S0 B009 B00E B008 -107.9(6) . . . . ?
S0 B009 B00E B00A -144.9(6) . . . . ?
S0 B009 B00E B00H 115.6(8) . . . . ?
S0 B009 B00E C9 152.1(6) . . . . ?
S0 B009 B00H B005 95.7(8) . . . . ?
S0 B009 B00H B006 135.5(7) . . . . ?
S0 B009 B00H B00E -125.9(9) . . . . ?
S0 B009 B00H C9 -162.7(8) . . . . ?
S0 C00N C5A O2A 9.6(16) . . . . ?
S0 C00N C5A C00Q -173.4(10) . . . . ?
S0 C00N C3 C1 170.9(11) . . . . ?
S0 C00N C3 O00K -5.1(19) . . . . ?
C00N C5A O2A C6A 167(2) . . . . ?
C00N C5A C00Q C00T 0(2) . . . . ?
C00N C3 O00K C00E 176.6(13) . . . . ?
C5A C00N C3 C1 0(2) . . . . ?
C5A C00N C3 O00K -176.0(13) . . . . ?
C5A C00Q C00T C1 5(2) . . . . ?
O2A C5A C00Q C00T 176.8(12) . . . . ?
C00Q C5A O2A C6A -10(3) . . . . ?
C00Q C00T C1 C3 -8(2) . . . . ?
C00T C1 C3 C00N 5(2) . . . . ?
C00T C1 C3 O00K -179.3(15) . . . . ?
C1 C3 O00K C00E 1(2) . . . . ?
C3 C00N C5A O2A -179.7(12) . . . . ?
C3 C00N C5A C00Q -3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.639
_oxdiff_exptl_absorpt_empirical_full_min 0.726
