# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_140728_yjs0045
_database_code_depnum_ccdc_archive 'CCDC 1433744'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2014-07-29
_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         'C6 H19 B11 N O, C8 H20 N'
_chemical_formula_sum            'C14 H39 B11 N2 O'
_chemical_formula_weight         370.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 B1 o1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   12.6563(8)
_cell_length_b                   17.5897(10)
_cell_length_c                   20.3134(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4522.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2741
_cell_measurement_temperature    172.3
_cell_measurement_theta_max      29.3892
_cell_measurement_theta_min      2.8145
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87889
_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            colorless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11349
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.82
_diffrn_ambient_temperature      172.3
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0000424000
_diffrn_orient_matrix_UB_12      -0.0165492000
_diffrn_orient_matrix_UB_13      -0.0318082000
_diffrn_orient_matrix_UB_21      -0.0311082000
_diffrn_orient_matrix_UB_22      -0.0305837000
_diffrn_orient_matrix_UB_23      0.0119451000
_diffrn_orient_matrix_UB_31      -0.0467155000
_diffrn_orient_matrix_UB_32      0.0203680000
_diffrn_orient_matrix_UB_33      -0.0079204000
_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                2919
_reflns_number_total             4129
_reflns_odcompleteness_completeness 99.59
_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         0.398
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.041
_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)+(0.0717P)²+1.8418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1609
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C9(H9A,H9B),
 C11(H11A,H11B), C13(H13A,H13B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C)
2.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10), B11(H11)
;
_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
O1 O 0.66141(12) 0.10437(8) 0.44129(7) 0.0295(4) Uani 1 d . . .
N1 N 0.80511(14) 0.14585(10) 0.39011(10) 0.0302(5) Uani 1 d . . .
C1 C 0.85928(17) 0.07524(12) 0.41041(12) 0.0314(6) Uani 1 d . . .
H1A H 0.8215 0.0300 0.3935 0.038 Uiso 1 calc . . R
H1B H 0.8638 0.0718 0.4590 0.038 Uiso 1 calc . . R
C2 C 0.9680(2) 0.08132(15) 0.38024(16) 0.0504(8) Uani 1 d . . .
H2A H 1.0227 0.0651 0.4121 0.060 Uiso 1 calc . . R
H2B H 0.9733 0.0489 0.3405 0.060 Uiso 1 calc . . R
C3 C 0.9816(2) 0.16092(15) 0.36310(16) 0.0490(7) Uani 1 d . . .
H3A H 1.0226 0.1869 0.3979 0.059 Uiso 1 calc . . R
H3B H 1.0214 0.1650 0.3213 0.059 Uiso 1 calc . . R
C4 C 0.8801(2) 0.19697(15) 0.35600(17) 0.0545(8) Uani 1 d . . .
H4A H 0.8611 0.2023 0.3089 0.065 Uiso 1 calc . . R
H4B H 0.8803 0.2480 0.3766 0.065 Uiso 1 calc . . R
C5 C 0.70421(17) 0.15415(11) 0.40864(10) 0.0215(5) Uani 1 d . . .
C6 C 0.63807(16) 0.22304(11) 0.38810(9) 0.0194(5) Uani 1 d . . .
B1 B 0.68084(19) 0.31543(13) 0.39288(11) 0.0199(5) Uani 1 d . . .
H1 H 0.7625 0.3326 0.4081 0.024 Uiso 1 calc . . R
B2 B 0.65584(19) 0.27132(13) 0.31524(11) 0.0220(5) Uani 1 d . . .
H2 H 0.7207 0.2596 0.2792 0.026 Uiso 1 calc . . R
B3 B 0.54812(19) 0.20752(14) 0.32637(12) 0.0238(6) Uani 1 d . . .
H3 H 0.5427 0.1532 0.2978 0.029 Uiso 1 calc . . R
B4 B 0.50546(19) 0.21315(14) 0.40938(12) 0.0242(6) Uani 1 d . . .
H4 H 0.4717 0.1627 0.4356 0.029 Uiso 1 calc . . R
B5 B 0.58821(19) 0.27868(13) 0.45050(12) 0.0219(5) Uani 1 d . . .
H5 H 0.6093 0.2713 0.5037 0.026 Uiso 1 calc . . R
B6 B 0.5673(2) 0.36930(14) 0.41476(12) 0.0242(6) Uani 1 d . . .
H6 H 0.5735 0.4228 0.4444 0.029 Uiso 1 calc . . R
B7 B 0.6093(2) 0.36457(13) 0.33125(12) 0.0234(6) Uani 1 d . . .
H7 H 0.6434 0.4152 0.3055 0.028 Uiso 1 calc . . R
B8 B 0.5269(2) 0.29758(14) 0.28968(12) 0.0253(6) Uani 1 d . . .
H8 H 0.5063 0.3036 0.2363 0.030 Uiso 1 calc . . R
B9 B 0.4344(2) 0.26144(14) 0.34768(13) 0.0262(6) Uani 1 d . . .
H9 H 0.3530 0.2435 0.3326 0.031 Uiso 1 calc . . R
B10 B 0.4587(2) 0.30573(14) 0.42474(13) 0.0270(6) Uani 1 d . . .
H10 H 0.3935 0.3172 0.4606 0.032 Uiso 1 calc . . R
B11 B 0.4729(2) 0.35878(14) 0.35062(12) 0.0263(6) Uani 1 d . . .
H11 H 0.4170 0.4057 0.3374 0.032 Uiso 1 calc . . R
N2 N 0.64396(13) 0.02074(9) 0.62656(8) 0.0207(4) Uani 1 d . . .
C7 C 0.72672(17) 0.00422(12) 0.57442(11) 0.0273(5) Uani 1 d . . .
H7A H 0.7171 0.0407 0.5378 0.033 Uiso 1 calc . . R
H7B H 0.7974 0.0136 0.5937 0.033 Uiso 1 calc . . R
C8 C 0.7251(2) -0.07516(15) 0.54648(14) 0.0448(7) Uani 1 d . . .
H8A H 0.7828 -0.0809 0.5147 0.067 Uiso 1 calc . . GR
H8B H 0.6574 -0.0841 0.5244 0.067 Uiso 1 calc . . GR
H8C H 0.7341 -0.1121 0.5822 0.067 Uiso 1 calc . . GR
C9 C 0.64808(18) -0.03696(13) 0.68154(11) 0.0293(5) Uani 1 d . . .
H9A H 0.6257 -0.0868 0.6638 0.035 Uiso 1 calc . . R
H9B H 0.5962 -0.0220 0.7156 0.035 Uiso 1 calc . . R
C10 C 0.7548(2) -0.04662(15) 0.71412(13) 0.0433(7) Uani 1 d . . .
H10A H 0.8064 -0.0638 0.6814 0.065 Uiso 1 calc . . GR
H10B H 0.7493 -0.0844 0.7494 0.065 Uiso 1 calc . . GR
H10C H 0.7776 0.0021 0.7327 0.065 Uiso 1 calc . . GR
C11 C 0.53488(17) 0.01774(13) 0.59493(11) 0.0288(5) Uani 1 d . . .
H11A H 0.5352 0.0510 0.5556 0.035 Uiso 1 calc . . R
H11B H 0.5217 -0.0349 0.5797 0.035 Uiso 1 calc . . R
C12 C 0.44412(18) 0.04161(15) 0.63905(13) 0.0415(7) Uani 1 d . . .
H12A H 0.3773 0.0358 0.6152 0.062 Uiso 1 calc . . GR
H12B H 0.4533 0.0949 0.6519 0.062 Uiso 1 calc . . GR
H12C H 0.4432 0.0096 0.6785 0.062 Uiso 1 calc . . GR
C13 C 0.66521(17) 0.09912(12) 0.65492(10) 0.0249(5) Uani 1 d . . .
H13A H 0.6173 0.1072 0.6928 0.030 Uiso 1 calc . . R
H13B H 0.7385 0.1003 0.6719 0.030 Uiso 1 calc . . R
C14 C 0.6513(2) 0.16393(13) 0.60765(12) 0.0358(6) Uani 1 d . . .
H14A H 0.6982 0.1567 0.5698 0.054 Uiso 1 calc . . GR
H14B H 0.6689 0.2118 0.6298 0.054 Uiso 1 calc . . GR
H14C H 0.5778 0.1655 0.5926 0.054 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
O1 C5 1.225(2) . ?
N1 C1 1.477(3) . ?
N1 C4 1.480(3) . ?
N1 C5 1.339(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.453(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.440(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.531(3) . ?
C6 B1 1.716(3) . ?
C6 B2 1.721(3) . ?
C6 B3 1.716(3) . ?
C6 B4 1.742(3) . ?
C6 B5 1.721(3) . ?
B1 H1 1.1200 . ?
B1 B2 1.786(3) . ?
B1 B5 1.778(3) . ?
B1 B6 1.778(3) . ?
B1 B7 1.771(3) . ?
B2 H2 1.1200 . ?
B2 B3 1.780(3) . ?
B2 B7 1.773(3) . ?
B2 B8 1.774(3) . ?
B3 H3 1.1200 . ?
B3 B4 1.773(3) . ?
B3 B8 1.771(3) . ?
B3 B9 1.777(3) . ?
B4 H4 1.1200 . ?
B4 B5 1.767(3) . ?
B4 B9 1.761(4) . ?
B4 B10 1.761(3) . ?
B5 H5 1.1200 . ?
B5 B6 1.772(3) . ?
B5 B10 1.785(3) . ?
B6 H6 1.1200 . ?
B6 B7 1.780(3) . ?
B6 B10 1.783(4) . ?
B6 B11 1.777(3) . ?
B7 H7 1.1200 . ?
B7 B8 1.786(3) . ?
B7 B11 1.773(4) . ?
B8 H8 1.1200 . ?
B8 B9 1.778(3) . ?
B8 B11 1.777(3) . ?
B9 H9 1.1200 . ?
B9 B10 1.775(4) . ?
B9 B11 1.781(3) . ?
B10 H10 1.1200 . ?
B10 B11 1.780(4) . ?
B11 H11 1.1200 . ?
N2 C7 1.518(3) . ?
N2 C9 1.510(3) . ?
N2 C11 1.524(3) . ?
N2 C13 1.518(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.507(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.513(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.501(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C1 N1 C4 110.12(18) . . ?
C5 N1 C1 117.10(17) . . ?
C5 N1 C4 132.60(18) . . ?
N1 C1 H1A 110.9 . . ?
N1 C1 H1B 110.9 . . ?
N1 C1 C2 104.49(18) . . ?
H1A C1 H1B 108.9 . . ?
C2 C1 H1A 110.9 . . ?
C2 C1 H1B 110.9 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 C1 105.8(2) . . ?
C3 C2 H2A 110.6 . . ?
C3 C2 H2B 110.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 110.1(2) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C4 H4A 110.8 . . ?
N1 C4 H4B 110.8 . . ?
C3 C4 N1 104.9(2) . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.8 . . ?
O1 C5 N1 119.74(19) . . ?
O1 C5 C6 118.15(19) . . ?
N1 C5 C6 122.07(18) . . ?
C5 C6 B1 124.19(17) . . ?
C5 C6 B2 123.61(16) . . ?
C5 C6 B3 115.86(16) . . ?
C5 C6 B4 112.34(16) . . ?
C5 C6 B5 116.73(16) . . ?
B1 C6 B2 62.62(13) . . ?
B1 C6 B4 112.62(16) . . ?
B1 C6 B5 62.31(13) . . ?
B2 C6 B4 112.87(16) . . ?
B2 C6 B5 113.62(16) . . ?
B3 C6 B1 113.67(16) . . ?
B3 C6 B2 62.40(13) . . ?
B3 C6 B4 61.71(13) . . ?
B3 C6 B5 112.67(16) . . ?
B5 C6 B4 61.36(13) . . ?
C6 B1 H1 124.2 . . ?
C6 B1 B2 58.84(12) . . ?
C6 B1 B5 59.00(12) . . ?
C6 B1 B6 105.30(16) . . ?
C6 B1 B7 105.12(16) . . ?
B2 B1 H1 121.6 . . ?
B5 B1 H1 121.7 . . ?
B5 B1 B2 107.85(16) . . ?
B6 B1 H1 122.2 . . ?
B6 B1 B2 108.00(17) . . ?
B6 B1 B5 59.75(13) . . ?
B7 B1 H1 122.3 . . ?
B7 B1 B2 59.80(13) . . ?
B7 B1 B5 107.80(17) . . ?
B7 B1 B6 60.20(14) . . ?
C6 B2 B1 58.54(12) . . ?
C6 B2 H2 124.6 . . ?
C6 B2 B3 58.65(13) . . ?
C6 B2 B7 104.80(16) . . ?
C6 B2 B8 105.07(16) . . ?
B1 B2 H2 121.9 . . ?
B3 B2 B1 107.30(16) . . ?
B3 B2 H2 121.9 . . ?
B7 B2 B1 59.67(13) . . ?
B7 B2 H2 122.3 . . ?
B7 B2 B3 107.78(17) . . ?
B7 B2 B8 60.46(13) . . ?
B8 B2 B1 107.96(17) . . ?
B8 B2 H2 122.1 . . ?
B8 B2 B3 59.78(13) . . ?
C6 B3 B2 58.95(12) . . ?
C6 B3 H3 123.7 . . ?
C6 B3 B4 59.88(13) . . ?
C6 B3 B8 105.42(16) . . ?
C6 B3 B9 105.93(17) . . ?
B2 B3 H3 121.3 . . ?
B4 B3 B2 108.58(17) . . ?
B4 B3 H3 121.4 . . ?
B4 B3 B9 59.47(14) . . ?
B8 B3 B2 59.93(13) . . ?
B8 B3 H3 122.4 . . ?
B8 B3 B4 107.70(17) . . ?
B8 B3 B9 60.16(14) . . ?
B9 B3 B2 108.34(17) . . ?
B9 B3 H3 122.1 . . ?
C6 B4 B3 58.41(12) . . ?
C6 B4 H4 124.4 . . ?
C6 B4 B5 58.74(13) . . ?
C6 B4 B9 105.50(16) . . ?
C6 B4 B10 105.99(17) . . ?
B3 B4 H4 121.6 . . ?
B5 B4 B3 107.78(16) . . ?
B5 B4 H4 121.3 . . ?
B9 B4 B3 60.38(14) . . ?
B9 B4 H4 121.7 . . ?
B9 B4 B5 108.93(17) . . ?
B10 B4 B3 108.81(17) . . ?
B10 B4 H4 121.4 . . ?
B10 B4 B5 60.81(14) . . ?
B10 B4 B9 60.54(14) . . ?
C6 B5 B1 58.69(12) . . ?
C6 B5 B4 59.89(13) . . ?
C6 B5 H5 123.8 . . ?
C6 B5 B6 105.35(16) . . ?
C6 B5 B10 105.80(16) . . ?
B1 B5 H5 121.3 . . ?
B1 B5 B10 108.39(17) . . ?
B4 B5 B1 108.47(16) . . ?
B4 B5 H5 121.4 . . ?
B4 B5 B6 107.72(17) . . ?
B4 B5 B10 59.41(13) . . ?
B6 B5 B1 60.12(13) . . ?
B6 B5 H5 122.4 . . ?
B6 B5 B10 60.17(14) . . ?
B10 B5 H5 122.2 . . ?
B1 B6 H6 121.7 . . ?
B1 B6 B7 59.69(13) . . ?
B1 B6 B10 108.49(17) . . ?
B5 B6 B1 60.13(13) . . ?
B5 B6 H6 121.7 . . ?
B5 B6 B7 107.68(17) . . ?
B5 B6 B10 60.30(14) . . ?
B5 B6 B11 107.90(17) . . ?
B7 B6 H6 122.0 . . ?
B7 B6 B10 108.01(17) . . ?
B10 B6 H6 121.4 . . ?
B11 B6 B1 107.73(17) . . ?
B11 B6 H6 121.9 . . ?
B11 B6 B7 59.80(14) . . ?
B11 B6 B10 60.01(14) . . ?
B1 B7 B2 60.53(13) . . ?
B1 B7 B6 60.11(13) . . ?
B1 B7 H7 121.4 . . ?
B1 B7 B8 108.12(16) . . ?
B1 B7 B11 108.24(17) . . ?
B2 B7 B6 108.51(16) . . ?
B2 B7 H7 121.4 . . ?
B2 B7 B8 59.80(13) . . ?
B6 B7 H7 121.6 . . ?
B6 B7 B8 107.89(17) . . ?
B8 B7 H7 121.9 . . ?
B11 B7 B2 108.13(17) . . ?
B11 B7 B6 60.02(14) . . ?
B11 B7 H7 121.7 . . ?
B11 B7 B8 59.92(14) . . ?
B2 B8 B7 59.75(13) . . ?
B2 B8 H8 121.5 . . ?
B2 B8 B9 108.58(17) . . ?
B2 B8 B11 107.91(17) . . ?
B3 B8 B2 60.29(13) . . ?
B3 B8 B7 107.62(17) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 60.09(14) . . ?
B3 B8 B11 107.88(17) . . ?
B7 B8 H8 122.1 . . ?
B9 B8 B7 107.88(17) . . ?
B9 B8 H8 121.4 . . ?
B11 B8 B7 59.69(14) . . ?
B11 B8 H8 121.9 . . ?
B11 B8 B9 60.13(14) . . ?
B3 B9 B8 59.75(14) . . ?
B3 B9 H9 121.9 . . ?
B3 B9 B11 107.43(17) . . ?
B4 B9 B3 60.15(14) . . ?
B4 B9 B8 107.92(17) . . ?
B4 B9 H9 121.9 . . ?
B4 B9 B10 59.72(14) . . ?
B4 B9 B11 107.46(17) . . ?
B8 B9 H9 121.7 . . ?
B8 B9 B11 59.90(14) . . ?
B10 B9 B3 107.98(17) . . ?
B10 B9 B8 108.25(18) . . ?
B10 B9 H9 121.6 . . ?
B10 B9 B11 60.08(14) . . ?
B11 B9 H9 122.1 . . ?
B4 B10 B5 59.78(13) . . ?
B4 B10 B6 107.51(17) . . ?
B4 B10 B9 59.74(14) . . ?
B4 B10 H10 122.0 . . ?
B4 B10 B11 107.52(18) . . ?
B5 B10 H10 122.3 . . ?
B6 B10 B5 59.53(13) . . ?
B6 B10 H10 121.9 . . ?
B9 B10 B5 107.49(17) . . ?
B9 B10 B6 107.97(18) . . ?
B9 B10 H10 121.7 . . ?
B9 B10 B11 60.13(14) . . ?
B11 B10 B5 107.14(17) . . ?
B11 B10 B6 59.82(14) . . ?
B11 B10 H10 122.0 . . ?
B6 B11 B8 108.39(17) . . ?
B6 B11 B9 107.97(17) . . ?
B6 B11 B10 60.17(14) . . ?
B6 B11 H11 121.6 . . ?
B7 B11 B6 60.18(14) . . ?
B7 B11 B8 60.39(13) . . ?
B7 B11 B9 108.31(17) . . ?
B7 B11 B10 108.44(17) . . ?
B7 B11 H11 121.3 . . ?
B8 B11 B9 59.97(14) . . ?
B8 B11 B10 108.08(17) . . ?
B8 B11 H11 121.5 . . ?
B9 B11 H11 121.8 . . ?
B10 B11 B9 59.79(14) . . ?
B10 B11 H11 121.7 . . ?
C7 N2 C11 108.93(16) . . ?
C7 N2 C13 108.45(15) . . ?
C9 N2 C7 111.32(16) . . ?
C9 N2 C11 108.66(16) . . ?
C9 N2 C13 108.88(16) . . ?
C13 N2 C11 110.61(16) . . ?
N2 C7 H7A 108.4 . . ?
N2 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N2 115.52(18) . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 108.4 . . ?
N2 C9 H9B 108.4 . . ?
N2 C9 C10 115.46(18) . . ?
H9A C9 H9B 107.5 . . ?
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 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 N2 115.32(18) . . ?
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 108.5 . . ?
N2 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 N2 115.23(17) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
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 . . ?

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
O1 C5 C6 B1 135.58(19) . . . . ?
O1 C5 C6 B2 -146.90(19) . . . . ?
O1 C5 C6 B3 -74.1(2) . . . . ?
O1 C5 C6 B4 -5.8(2) . . . . ?
O1 C5 C6 B5 62.2(2) . . . . ?
N1 C1 C2 C3 17.0(3) . . . . ?
N1 C5 C6 B1 -46.8(3) . . . . ?
N1 C5 C6 B2 30.8(3) . . . . ?
N1 C5 C6 B3 103.5(2) . . . . ?
N1 C5 C6 B4 171.81(18) . . . . ?
N1 C5 C6 B5 -120.1(2) . . . . ?
C1 N1 C4 C3 -6.8(3) . . . . ?
C1 N1 C5 O1 0.4(3) . . . . ?
C1 N1 C5 C6 -177.22(19) . . . . ?
C1 C2 C3 C4 -22.5(4) . . . . ?
C2 C3 C4 N1 18.2(4) . . . . ?
C4 N1 C1 C2 -6.4(3) . . . . ?
C4 N1 C5 O1 -174.3(3) . . . . ?
C4 N1 C5 C6 8.1(4) . . . . ?
C5 N1 C1 C2 177.8(2) . . . . ?
C5 N1 C4 C3 168.2(3) . . . . ?
C5 C6 B1 B2 113.7(2) . . . . ?
C5 C6 B1 B5 -104.9(2) . . . . ?
C5 C6 B1 B6 -144.25(18) . . . . ?
C5 C6 B1 B7 153.12(18) . . . . ?
C5 C6 B2 B1 -114.6(2) . . . . ?
C5 C6 B2 B3 104.1(2) . . . . ?
C5 C6 B2 B7 -153.86(18) . . . . ?
C5 C6 B2 B8 143.34(19) . . . . ?
C5 C6 B3 B2 -116.15(19) . . . . ?
C5 C6 B3 B4 102.64(18) . . . . ?
C5 C6 B3 B8 -155.55(17) . . . . ?
C5 C6 B3 B9 141.71(17) . . . . ?
C5 C6 B4 B3 -108.32(18) . . . . ?
C5 C6 B4 B5 109.25(18) . . . . ?
C5 C6 B4 B9 -147.72(17) . . . . ?
C5 C6 B4 B10 149.12(17) . . . . ?
C5 C6 B5 B1 116.50(19) . . . . ?
C5 C6 B5 B4 -102.12(19) . . . . ?
C5 C6 B5 B6 156.01(17) . . . . ?
C5 C6 B5 B10 -141.28(17) . . . . ?
C6 B1 B2 B3 33.96(15) . . . . ?
C6 B1 B2 B7 134.81(17) . . . . ?
C6 B1 B2 B8 97.01(17) . . . . ?
C6 B1 B5 B4 -34.70(15) . . . . ?
C6 B1 B5 B6 -134.97(17) . . . . ?
C6 B1 B5 B10 -97.68(17) . . . . ?
C6 B1 B6 B5 38.95(15) . . . . ?
C6 B1 B6 B7 -98.92(17) . . . . ?
C6 B1 B6 B10 1.6(2) . . . . ?
C6 B1 B6 B11 -61.9(2) . . . . ?
C6 B1 B7 B2 -38.97(15) . . . . ?
C6 B1 B7 B6 99.22(17) . . . . ?
C6 B1 B7 B8 -1.4(2) . . . . ?
C6 B1 B7 B11 62.0(2) . . . . ?
C6 B2 B3 B4 34.87(15) . . . . ?
C6 B2 B3 B8 135.00(17) . . . . ?
C6 B2 B3 B9 97.93(18) . . . . ?
C6 B2 B7 B1 38.75(15) . . . . ?
C6 B2 B7 B6 1.2(2) . . . . ?
C6 B2 B7 B8 -99.17(17) . . . . ?
C6 B2 B7 B11 -62.39(19) . . . . ?
C6 B2 B8 B3 -38.70(15) . . . . ?
C6 B2 B8 B7 98.71(17) . . . . ?
C6 B2 B8 B9 -1.6(2) . . . . ?
C6 B2 B8 B11 62.1(2) . . . . ?
C6 B3 B4 B5 33.19(15) . . . . ?
C6 B3 B4 B9 135.28(17) . . . . ?
C6 B3 B4 B10 97.60(18) . . . . ?
C6 B3 B8 B2 38.93(15) . . . . ?
C6 B3 B8 B7 1.1(2) . . . . ?
C6 B3 B8 B9 -99.79(18) . . . . ?
C6 B3 B8 B11 -61.9(2) . . . . ?
C6 B3 B9 B4 -39.26(16) . . . . ?
C6 B3 B9 B8 98.92(17) . . . . ?
C6 B3 B9 B10 -2.2(2) . . . . ?
C6 B3 B9 B11 61.2(2) . . . . ?
C6 B4 B5 B1 34.21(15) . . . . ?
C6 B4 B5 B6 97.81(17) . . . . ?
C6 B4 B5 B10 135.10(17) . . . . ?
C6 B4 B9 B3 38.46(15) . . . . ?
C6 B4 B9 B8 1.2(2) . . . . ?
C6 B4 B9 B10 -99.89(17) . . . . ?
C6 B4 B9 B11 -62.0(2) . . . . ?
C6 B4 B10 B5 -38.88(15) . . . . ?
C6 B4 B10 B6 -1.9(2) . . . . ?
C6 B4 B10 B9 99.06(17) . . . . ?
C6 B4 B10 B11 61.1(2) . . . . ?
C6 B5 B6 B1 -38.81(15) . . . . ?
C6 B5 B6 B7 -1.4(2) . . . . ?
C6 B5 B6 B10 99.68(17) . . . . ?
C6 B5 B6 B11 61.8(2) . . . . ?
C6 B5 B10 B4 39.39(15) . . . . ?
C6 B5 B10 B6 -98.91(17) . . . . ?
C6 B5 B10 B9 2.0(2) . . . . ?
C6 B5 B10 B11 -61.3(2) . . . . ?
B1 C6 B2 B3 -141.35(17) . . . . ?
B1 C6 B2 B7 -39.30(15) . . . . ?
B1 C6 B2 B8 -102.10(17) . . . . ?
B1 C6 B3 B2 37.26(16) . . . . ?
B1 C6 B3 B4 -103.94(18) . . . . ?
B1 C6 B3 B8 -2.1(2) . . . . ?
B1 C6 B3 B9 -64.9(2) . . . . ?
B1 C6 B4 B3 105.65(17) . . . . ?
B1 C6 B4 B5 -36.78(16) . . . . ?
B1 C6 B4 B9 66.3(2) . . . . ?
B1 C6 B4 B10 3.1(2) . . . . ?
B1 C6 B5 B4 141.38(17) . . . . ?
B1 C6 B5 B6 39.50(15) . . . . ?
B1 C6 B5 B10 102.22(17) . . . . ?
B1 B2 B3 C6 -33.92(15) . . . . ?
B1 B2 B3 B4 1.0(2) . . . . ?
B1 B2 B3 B8 101.09(18) . . . . ?
B1 B2 B3 B9 64.0(2) . . . . ?
B1 B2 B7 B6 -37.56(16) . . . . ?
B1 B2 B7 B8 -137.92(17) . . . . ?
B1 B2 B7 B11 -101.14(18) . . . . ?
B1 B2 B8 B3 -99.96(18) . . . . ?
B1 B2 B8 B7 37.45(15) . . . . ?
B1 B2 B8 B9 -62.9(2) . . . . ?
B1 B2 B8 B11 0.8(2) . . . . ?
B1 B5 B6 B7 37.43(16) . . . . ?
B1 B5 B6 B10 138.49(18) . . . . ?
B1 B5 B6 B11 100.57(18) . . . . ?
B1 B5 B10 B4 101.02(18) . . . . ?
B1 B5 B10 B6 -37.27(16) . . . . ?
B1 B5 B10 B9 63.7(2) . . . . ?
B1 B5 B10 B11 0.4(2) . . . . ?
B1 B6 B7 B2 37.74(16) . . . . ?
B1 B6 B7 B8 101.04(18) . . . . ?
B1 B6 B7 B11 138.45(18) . . . . ?
B1 B6 B10 B4 0.2(2) . . . . ?
B1 B6 B10 B5 37.30(16) . . . . ?
B1 B6 B10 B9 -62.8(2) . . . . ?
B1 B6 B10 B11 -100.24(18) . . . . ?
B1 B6 B11 B7 -36.95(16) . . . . ?
B1 B6 B11 B8 0.8(2) . . . . ?
B1 B6 B11 B9 64.3(2) . . . . ?
B1 B6 B11 B10 101.54(18) . . . . ?
B1 B7 B8 B2 -37.87(16) . . . . ?
B1 B7 B8 B3 0.2(2) . . . . ?
B1 B7 B8 B9 63.6(2) . . . . ?
B1 B7 B8 B11 101.01(18) . . . . ?
B1 B7 B11 B6 37.26(16) . . . . ?
B1 B7 B11 B8 -100.81(17) . . . . ?
B1 B7 B11 B9 -63.4(2) . . . . ?
B1 B7 B11 B10 0.0(2) . . . . ?
B2 C6 B1 B5 141.38(17) . . . . ?
B2 C6 B1 B6 102.06(17) . . . . ?
B2 C6 B1 B7 39.43(15) . . . . ?
B2 C6 B3 B4 -141.20(17) . . . . ?
B2 C6 B3 B8 -39.40(16) . . . . ?
B2 C6 B3 B9 -102.13(18) . . . . ?
B2 C6 B4 B3 37.06(16) . . . . ?
B2 C6 B4 B5 -105.37(18) . . . . ?
B2 C6 B4 B9 -2.3(2) . . . . ?
B2 C6 B4 B10 -65.5(2) . . . . ?
B2 C6 B5 B1 -37.22(16) . . . . ?
B2 C6 B5 B4 104.15(18) . . . . ?
B2 C6 B5 B6 2.3(2) . . . . ?
B2 C6 B5 B10 65.0(2) . . . . ?
B2 B1 B5 C6 34.13(15) . . . . ?
B2 B1 B5 B4 -0.6(2) . . . . ?
B2 B1 B5 B6 -100.84(18) . . . . ?
B2 B1 B5 B10 -63.5(2) . . . . ?
B2 B1 B6 B5 100.58(17) . . . . ?
B2 B1 B6 B7 -37.29(15) . . . . ?
B2 B1 B6 B10 63.2(2) . . . . ?
B2 B1 B6 B11 -0.3(2) . . . . ?
B2 B1 B7 B6 138.19(17) . . . . ?
B2 B1 B7 B8 37.55(16) . . . . ?
B2 B1 B7 B11 100.96(18) . . . . ?
B2 B3 B4 C6 -34.49(15) . . . . ?
B2 B3 B4 B5 -1.3(2) . . . . ?
B2 B3 B4 B9 100.79(18) . . . . ?
B2 B3 B4 B10 63.1(2) . . . . ?
B2 B3 B8 B7 -37.83(16) . . . . ?
B2 B3 B8 B9 -138.72(17) . . . . ?
B2 B3 B8 B11 -100.83(18) . . . . ?
B2 B3 B9 B4 -101.20(18) . . . . ?
B2 B3 B9 B8 36.98(16) . . . . ?
B2 B3 B9 B10 -64.1(2) . . . . ?
B2 B3 B9 B11 -0.7(2) . . . . ?
B2 B7 B8 B3 38.07(16) . . . . ?
B2 B7 B8 B9 101.50(18) . . . . ?
B2 B7 B8 B11 138.88(17) . . . . ?
B2 B7 B11 B6 101.34(17) . . . . ?
B2 B7 B11 B8 -36.73(15) . . . . ?
B2 B7 B11 B9 0.7(2) . . . . ?
B2 B7 B11 B10 64.0(2) . . . . ?
B2 B8 B9 B3 -37.20(16) . . . . ?
B2 B8 B9 B4 0.2(2) . . . . ?
B2 B8 B9 B10 63.4(2) . . . . ?
B2 B8 B9 B11 100.43(18) . . . . ?
B2 B8 B11 B6 -1.0(2) . . . . ?
B2 B8 B11 B7 36.65(16) . . . . ?
B2 B8 B11 B9 -101.57(18) . . . . ?
B2 B8 B11 B10 -64.7(2) . . . . ?
B3 C6 B1 B2 -37.18(16) . . . . ?
B3 C6 B1 B5 104.20(18) . . . . ?
B3 C6 B1 B6 64.9(2) . . . . ?
B3 C6 B1 B7 2.3(2) . . . . ?
B3 C6 B2 B1 141.35(17) . . . . ?
B3 C6 B2 B7 102.06(17) . . . . ?
B3 C6 B2 B8 39.25(15) . . . . ?
B3 C6 B4 B5 -142.43(17) . . . . ?
B3 C6 B4 B9 -39.40(16) . . . . ?
B3 C6 B4 B10 -102.56(18) . . . . ?
B3 C6 B5 B1 -105.80(18) . . . . ?
B3 C6 B5 B4 35.58(16) . . . . ?
B3 C6 B5 B6 -66.3(2) . . . . ?
B3 C6 B5 B10 -3.6(2) . . . . ?
B3 B2 B7 B1 100.04(18) . . . . ?
B3 B2 B7 B6 62.5(2) . . . . ?
B3 B2 B7 B8 -37.89(16) . . . . ?
B3 B2 B7 B11 -1.1(2) . . . . ?
B3 B2 B8 B7 137.41(18) . . . . ?
B3 B2 B8 B9 37.11(16) . . . . ?
B3 B2 B8 B11 100.78(19) . . . . ?
B3 B4 B5 C6 -33.05(15) . . . . ?
B3 B4 B5 B1 1.2(2) . . . . ?
B3 B4 B5 B6 64.8(2) . . . . ?
B3 B4 B5 B10 102.05(19) . . . . ?
B3 B4 B9 B8 -37.26(16) . . . . ?
B3 B4 B9 B10 -138.35(18) . . . . ?
B3 B4 B9 B11 -100.46(18) . . . . ?
B3 B4 B10 B5 -100.33(18) . . . . ?
B3 B4 B10 B6 -63.4(2) . . . . ?
B3 B4 B10 B9 37.61(16) . . . . ?
B3 B4 B10 B11 -0.3(2) . . . . ?
B3 B8 B9 B4 37.43(16) . . . . ?
B3 B8 B9 B10 100.60(19) . . . . ?
B3 B8 B9 B11 137.63(18) . . . . ?
B3 B8 B11 B6 62.7(2) . . . . ?
B3 B8 B11 B7 100.36(18) . . . . ?
B3 B8 B11 B9 -37.87(16) . . . . ?
B3 B8 B11 B10 -1.0(2) . . . . ?
B3 B9 B10 B4 -37.30(16) . . . . ?
B3 B9 B10 B5 0.1(2) . . . . ?
B3 B9 B10 B6 62.9(2) . . . . ?
B3 B9 B10 B11 100.16(19) . . . . ?
B3 B9 B11 B6 -63.7(2) . . . . ?
B3 B9 B11 B7 0.0(2) . . . . ?
B3 B9 B11 B8 37.60(16) . . . . ?
B3 B9 B11 B10 -101.11(18) . . . . ?
B4 C6 B1 B2 -104.97(18) . . . . ?
B4 C6 B1 B5 36.40(16) . . . . ?
B4 C6 B1 B6 -2.9(2) . . . . ?
B4 C6 B1 B7 -65.54(19) . . . . ?
B4 C6 B2 B1 104.57(17) . . . . ?
B4 C6 B2 B3 -36.79(16) . . . . ?
B4 C6 B2 B7 65.3(2) . . . . ?
B4 C6 B2 B8 2.5(2) . . . . ?
B4 C6 B3 B2 141.20(17) . . . . ?
B4 C6 B3 B8 101.80(18) . . . . ?
B4 C6 B3 B9 39.07(16) . . . . ?
B4 C6 B5 B1 -141.38(17) . . . . ?
B4 C6 B5 B6 -101.88(18) . . . . ?
B4 C6 B5 B10 -39.16(15) . . . . ?
B4 B3 B8 B2 101.64(18) . . . . ?
B4 B3 B8 B7 63.8(2) . . . . ?
B4 B3 B8 B9 -37.08(16) . . . . ?
B4 B3 B8 B11 0.8(2) . . . . ?
B4 B3 B9 B8 138.18(18) . . . . ?
B4 B3 B9 B10 37.11(16) . . . . ?
B4 B3 B9 B11 100.51(18) . . . . ?
B4 B5 B6 B1 -101.53(17) . . . . ?
B4 B5 B6 B7 -64.1(2) . . . . ?
B4 B5 B6 B10 36.96(16) . . . . ?
B4 B5 B6 B11 -1.0(2) . . . . ?
B4 B5 B10 B6 -138.30(18) . . . . ?
B4 B5 B10 B9 -37.35(16) . . . . ?
B4 B5 B10 B11 -100.66(19) . . . . ?
B4 B9 B10 B5 37.37(16) . . . . ?
B4 B9 B10 B6 100.19(19) . . . . ?
B4 B9 B10 B11 137.47(18) . . . . ?
B4 B9 B11 B6 -0.3(2) . . . . ?
B4 B9 B11 B7 63.4(2) . . . . ?
B4 B9 B11 B8 100.98(18) . . . . ?
B4 B9 B11 B10 -37.73(16) . . . . ?
B4 B10 B11 B6 -100.45(18) . . . . ?
B4 B10 B11 B7 -63.1(2) . . . . ?
B4 B10 B11 B8 0.8(2) . . . . ?
B4 B10 B11 B9 37.76(16) . . . . ?
B5 C6 B1 B2 -141.38(17) . . . . ?
B5 C6 B1 B6 -39.32(15) . . . . ?
B5 C6 B1 B7 -101.95(18) . . . . ?
B5 C6 B2 B1 37.10(16) . . . . ?
B5 C6 B2 B3 -104.25(18) . . . . ?
B5 C6 B2 B7 -2.2(2) . . . . ?
B5 C6 B2 B8 -65.0(2) . . . . ?
B5 C6 B3 B2 105.76(18) . . . . ?
B5 C6 B3 B4 -35.45(16) . . . . ?
B5 C6 B3 B8 66.4(2) . . . . ?
B5 C6 B3 B9 3.6(2) . . . . ?
B5 C6 B4 B3 142.43(17) . . . . ?
B5 C6 B4 B9 103.03(18) . . . . ?
B5 C6 B4 B10 39.87(15) . . . . ?
B5 B1 B2 C6 -34.20(15) . . . . ?
B5 B1 B2 B3 -0.2(2) . . . . ?
B5 B1 B2 B7 100.61(18) . . . . ?
B5 B1 B2 B8 62.8(2) . . . . ?
B5 B1 B6 B7 -137.87(17) . . . . ?
B5 B1 B6 B10 -37.38(16) . . . . ?
B5 B1 B6 B11 -100.87(18) . . . . ?
B5 B1 B7 B2 -100.70(17) . . . . ?
B5 B1 B7 B6 37.49(15) . . . . ?
B5 B1 B7 B8 -63.2(2) . . . . ?
B5 B1 B7 B11 0.3(2) . . . . ?
B5 B4 B9 B3 100.16(18) . . . . ?
B5 B4 B9 B8 62.9(2) . . . . ?
B5 B4 B9 B10 -38.19(16) . . . . ?
B5 B4 B9 B11 -0.3(2) . . . . ?
B5 B4 B10 B6 36.96(16) . . . . ?
B5 B4 B10 B9 137.94(18) . . . . ?
B5 B4 B10 B11 100.01(18) . . . . ?
B5 B6 B7 B1 -37.63(16) . . . . ?
B5 B6 B7 B2 0.1(2) . . . . ?
B5 B6 B7 B8 63.4(2) . . . . ?
B5 B6 B7 B11 100.82(19) . . . . ?
B5 B6 B10 B4 -37.07(16) . . . . ?
B5 B6 B10 B9 -100.12(19) . . . . ?
B5 B6 B10 B11 -137.54(17) . . . . ?
B5 B6 B11 B7 -100.45(18) . . . . ?
B5 B6 B11 B8 -62.7(2) . . . . ?
B5 B6 B11 B9 0.8(2) . . . . ?
B5 B6 B11 B10 38.04(16) . . . . ?
B5 B10 B11 B6 -37.51(15) . . . . ?
B5 B10 B11 B7 -0.2(2) . . . . ?
B5 B10 B11 B8 63.8(2) . . . . ?
B5 B10 B11 B9 100.69(18) . . . . ?
B6 B1 B2 C6 -97.34(17) . . . . ?
B6 B1 B2 B3 -63.4(2) . . . . ?
B6 B1 B2 B7 37.47(16) . . . . ?
B6 B1 B2 B8 -0.3(2) . . . . ?
B6 B1 B5 C6 134.97(17) . . . . ?
B6 B1 B5 B4 100.27(18) . . . . ?
B6 B1 B5 B10 37.29(16) . . . . ?
B6 B1 B7 B2 -138.19(17) . . . . ?
B6 B1 B7 B8 -100.64(18) . . . . ?
B6 B1 B7 B11 -37.22(16) . . . . ?
B6 B5 B10 B4 138.30(18) . . . . ?
B6 B5 B10 B9 100.95(19) . . . . ?
B6 B5 B10 B11 37.64(16) . . . . ?
B6 B7 B8 B2 -101.42(18) . . . . ?
B6 B7 B8 B3 -63.4(2) . . . . ?
B6 B7 B8 B9 0.1(2) . . . . ?
B6 B7 B8 B11 37.46(16) . . . . ?
B6 B7 B11 B8 -138.07(17) . . . . ?
B6 B7 B11 B9 -100.66(18) . . . . ?
B6 B7 B11 B10 -37.30(16) . . . . ?
B6 B10 B11 B7 37.31(16) . . . . ?
B6 B10 B11 B8 101.27(19) . . . . ?
B6 B10 B11 B9 138.20(18) . . . . ?
B7 B1 B2 C6 -134.81(17) . . . . ?
B7 B1 B2 B3 -100.85(18) . . . . ?
B7 B1 B2 B8 -37.80(16) . . . . ?
B7 B1 B5 C6 97.28(17) . . . . ?
B7 B1 B5 B4 62.6(2) . . . . ?
B7 B1 B5 B6 -37.69(16) . . . . ?
B7 B1 B5 B10 -0.4(2) . . . . ?
B7 B1 B6 B5 137.87(17) . . . . ?
B7 B1 B6 B10 100.50(19) . . . . ?
B7 B1 B6 B11 37.00(16) . . . . ?
B7 B2 B3 C6 -96.82(17) . . . . ?
B7 B2 B3 B4 -61.9(2) . . . . ?
B7 B2 B3 B8 38.19(16) . . . . ?
B7 B2 B3 B9 1.1(2) . . . . ?
B7 B2 B8 B3 -137.41(18) . . . . ?
B7 B2 B8 B9 -100.30(18) . . . . ?
B7 B2 B8 B11 -36.63(16) . . . . ?
B7 B6 B10 B4 63.4(2) . . . . ?
B7 B6 B10 B5 100.50(18) . . . . ?
B7 B6 B10 B9 0.4(2) . . . . ?
B7 B6 B10 B11 -37.04(16) . . . . ?
B7 B6 B11 B8 37.75(16) . . . . ?
B7 B6 B11 B9 101.23(19) . . . . ?
B7 B6 B11 B10 138.49(18) . . . . ?
B7 B8 B9 B3 -100.45(18) . . . . ?
B7 B8 B9 B4 -63.0(2) . . . . ?
B7 B8 B9 B10 0.2(2) . . . . ?
B7 B8 B9 B11 37.18(16) . . . . ?
B7 B8 B11 B6 -37.66(16) . . . . ?
B7 B8 B11 B9 -138.22(18) . . . . ?
B7 B8 B11 B10 -101.37(18) . . . . ?
B8 B2 B3 C6 -135.00(17) . . . . ?
B8 B2 B3 B4 -100.13(18) . . . . ?
B8 B2 B3 B9 -37.08(16) . . . . ?
B8 B2 B7 B1 137.92(17) . . . . ?
B8 B2 B7 B6 100.36(18) . . . . ?
B8 B2 B7 B11 36.78(16) . . . . ?
B8 B3 B4 C6 -97.90(17) . . . . ?
B8 B3 B4 B5 -64.7(2) . . . . ?
B8 B3 B4 B9 37.38(16) . . . . ?
B8 B3 B4 B10 -0.3(2) . . . . ?
B8 B3 B9 B4 -138.18(18) . . . . ?
B8 B3 B9 B10 -101.07(19) . . . . ?
B8 B3 B9 B11 -37.67(16) . . . . ?
B8 B7 B11 B6 138.07(17) . . . . ?
B8 B7 B11 B9 37.41(16) . . . . ?
B8 B7 B11 B10 100.77(18) . . . . ?
B8 B9 B10 B4 -100.52(19) . . . . ?
B8 B9 B10 B5 -63.2(2) . . . . ?
B8 B9 B10 B6 -0.3(2) . . . . ?
B8 B9 B10 B11 36.95(16) . . . . ?
B8 B9 B11 B6 -101.28(18) . . . . ?
B8 B9 B11 B7 -37.60(16) . . . . ?
B8 B9 B11 B10 -138.71(18) . . . . ?
B9 B3 B4 C6 -135.28(17) . . . . ?
B9 B3 B4 B5 -102.10(18) . . . . ?
B9 B3 B4 B10 -37.68(16) . . . . ?
B9 B3 B8 B2 138.72(17) . . . . ?
B9 B3 B8 B7 100.89(19) . . . . ?
B9 B3 B8 B11 37.89(16) . . . . ?
B9 B4 B5 C6 -97.03(18) . . . . ?
B9 B4 B5 B1 -62.8(2) . . . . ?
B9 B4 B5 B6 0.8(2) . . . . ?
B9 B4 B5 B10 38.07(16) . . . . ?
B9 B4 B10 B5 -137.94(18) . . . . ?
B9 B4 B10 B6 -100.98(19) . . . . ?
B9 B4 B10 B11 -37.93(17) . . . . ?
B9 B8 B11 B6 100.57(19) . . . . ?
B9 B8 B11 B7 138.22(18) . . . . ?
B9 B8 B11 B10 36.86(16) . . . . ?
B9 B10 B11 B6 -138.20(18) . . . . ?
B9 B10 B11 B7 -100.90(19) . . . . ?
B9 B10 B11 B8 -36.94(16) . . . . ?
B10 B4 B5 C6 -135.10(17) . . . . ?
B10 B4 B5 B1 -100.89(18) . . . . ?
B10 B4 B5 B6 -37.29(17) . . . . ?
B10 B4 B9 B3 138.35(18) . . . . ?
B10 B4 B9 B8 101.09(19) . . . . ?
B10 B4 B9 B11 37.89(17) . . . . ?
B10 B5 B6 B1 -138.49(18) . . . . ?
B10 B5 B6 B7 -101.06(18) . . . . ?
B10 B5 B6 B11 -37.92(16) . . . . ?
B10 B6 B7 B1 -101.32(18) . . . . ?
B10 B6 B7 B2 -63.6(2) . . . . ?
B10 B6 B7 B8 -0.3(2) . . . . ?
B10 B6 B7 B11 37.13(16) . . . . ?
B10 B6 B11 B7 -138.49(18) . . . . ?
B10 B6 B11 B8 -100.74(19) . . . . ?
B10 B6 B11 B9 -37.27(17) . . . . ?
B10 B9 B11 B6 37.43(17) . . . . ?
B10 B9 B11 B7 101.12(18) . . . . ?
B10 B9 B11 B8 138.71(18) . . . . ?
B11 B6 B7 B1 -138.45(18) . . . . ?
B11 B6 B7 B2 -100.71(18) . . . . ?
B11 B6 B7 B8 -37.41(16) . . . . ?
B11 B6 B10 B4 100.47(19) . . . . ?
B11 B6 B10 B5 137.54(17) . . . . ?
B11 B6 B10 B9 37.41(16) . . . . ?
B11 B7 B8 B2 -138.88(17) . . . . ?
B11 B7 B8 B3 -100.81(19) . . . . ?
B11 B7 B8 B9 -37.38(16) . . . . ?
B11 B8 B9 B3 -137.63(18) . . . . ?
B11 B8 B9 B4 -100.19(19) . . . . ?
B11 B8 B9 B10 -37.03(17) . . . . ?
B11 B9 B10 B4 -137.47(18) . . . . ?
B11 B9 B10 B5 -100.10(18) . . . . ?
B11 B9 B10 B6 -37.28(16) . . . . ?
C7 N2 C9 C10 54.5(2) . . . . ?
C7 N2 C11 C12 -173.55(19) . . . . ?
C7 N2 C13 C14 65.6(2) . . . . ?
C9 N2 C7 C8 53.5(3) . . . . ?
C9 N2 C11 C12 65.0(2) . . . . ?
C9 N2 C13 C14 -173.17(18) . . . . ?
C11 N2 C7 C8 -66.3(2) . . . . ?
C11 N2 C9 C10 174.47(19) . . . . ?
C11 N2 C13 C14 -53.8(2) . . . . ?
C13 N2 C7 C8 173.2(2) . . . . ?
C13 N2 C9 C10 -65.0(2) . . . . ?
C13 N2 C11 C12 -54.4(2) . . . . ?

####################################################################### 
# 
# 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_141020_yjs_0054
_database_code_depnum_ccdc_archive 'CCDC 1433748'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-04-08
_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         'C20 H33 B11 N3 O5 S2, C8 H20 N, C3 H6 O'
_chemical_formula_sum            'C31 H59 B11 N4 O6 S2'
_chemical_formula_weight         766.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 B1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.0426(7)
_cell_length_b                   13.4923(7)
_cell_length_c                   13.9657(9)
_cell_angle_alpha                118.275(6)
_cell_angle_beta                 95.886(5)
_cell_angle_gamma                96.271(4)
_cell_volume                     2117.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3574
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4842
_cell_measurement_theta_min      3.1862
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76973
_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    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13269
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.19
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0224182000
_diffrn_orient_matrix_UB_12      -0.0016229000
_diffrn_orient_matrix_UB_13      0.0475941000
_diffrn_orient_matrix_UB_21      0.0155190000
_diffrn_orient_matrix_UB_22      -0.0526348000
_diffrn_orient_matrix_UB_23      -0.0341560000
_diffrn_orient_matrix_UB_31      0.0484337000
_diffrn_orient_matrix_UB_32      0.0301621000
_diffrn_orient_matrix_UB_33      0.0007648000
_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                5170
_reflns_number_total             7725
_reflns_odcompleteness_completeness 99.50
_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-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0771P)²+0.5259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1767
_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) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C21(H21A,H21B), C23(H23A,
 H23B), C25(H25A,H25B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C)
2.e Boron cage BH refined with riding coordinates:
 B2(H2A), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8A), B9(H9A), B10(H10), B11(H11A)
;
_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
S1 S 0.88464(6) 0.70737(6) 0.23078(6) 0.0468(2) Uani 1 d . . .
S2 S 0.73678(6) 0.06173(6) -0.28946(6) 0.0539(2) Uani 1 d . . .
O1 O 0.98394(16) 0.78469(17) 0.27185(18) 0.0655(6) Uani 1 d . . .
O2 O 0.82359(18) 0.70393(18) 0.30871(17) 0.0633(6) Uani 1 d . . .
O3 O 0.87871(15) 0.41930(18) -0.13807(17) 0.0543(5) Uani 1 d . . .
O4 O 0.79826(18) 0.01783(17) -0.37534(18) 0.0696(7) Uani 1 d . . .
O5 O 0.6904(2) -0.01306(17) -0.2538(2) 0.0751(7) Uani 1 d . . .
N1 N 0.90864(16) 0.58293(17) 0.15253(17) 0.0406(5) Uani 1 d . . .
H1 H 0.9238 0.5817 0.0935 0.049 Uiso 1 d . . R
N2 N 0.81165(18) 0.17063(18) -0.18671(18) 0.0465(6) Uani 1 d . . .
H2 H 0.8311 0.2183 -0.2087 0.056 Uiso 1 d . . R
N3 N 0.72436(18) 0.47264(19) -0.13173(19) 0.0454(6) Uani 1 d . . .
C1 C 0.78408(19) 0.3826(2) -0.0193(2) 0.0359(6) Uani 1 d . . .
C2 C 0.7974(2) 0.4278(2) -0.0998(2) 0.0369(6) Uani 1 d . . .
C3 C 0.6185(3) 0.4870(3) -0.1081(3) 0.0686(9) Uani 1 d . . .
H3A H 0.6211 0.5500 -0.0344 0.082 Uiso 1 calc . . R
H3B H 0.5806 0.4179 -0.1140 0.082 Uiso 1 calc . . R
C4 C 0.5684(3) 0.5114(4) -0.1921(4) 0.0845(11) Uani 1 d . . .
H4A H 0.5231 0.5668 -0.1605 0.101 Uiso 1 calc . . R
H4B H 0.5266 0.4420 -0.2533 0.101 Uiso 1 calc . . R
C5 C 0.6535(4) 0.5579(4) -0.2309(4) 0.0931(13) Uani 1 d . . .
H5A H 0.6671 0.6409 -0.1901 0.112 Uiso 1 calc . . R
H5B H 0.6343 0.5329 -0.3089 0.112 Uiso 1 calc . . R
C6 C 0.7482(3) 0.5121(3) -0.2105(3) 0.0618(9) Uani 1 d . . .
H6A H 0.7597 0.4492 -0.2786 0.074 Uiso 1 calc . . R
H6B H 0.8102 0.5715 -0.1791 0.074 Uiso 1 calc . . R
C7 C 0.8078(2) 0.7505(2) 0.1510(2) 0.0468(7) Uani 1 d . . .
C8 C 0.7050(2) 0.7628(2) 0.1638(3) 0.0586(8) Uani 1 d . . .
H8 H 0.6737 0.7407 0.2092 0.070 Uiso 1 calc . . R
C9 C 0.6494(3) 0.8080(3) 0.1092(3) 0.0723(10) Uani 1 d . . .
H9 H 0.5807 0.8161 0.1185 0.087 Uiso 1 calc . . R
C10 C 0.6931(3) 0.8410(3) 0.0414(4) 0.0780(11) Uani 1 d . . .
C11 C 0.7952(3) 0.8266(3) 0.0278(4) 0.0816(11) Uani 1 d . . .
H11 H 0.8258 0.8475 -0.0188 0.098 Uiso 1 calc . . R
C12 C 0.8525(3) 0.7819(3) 0.0818(3) 0.0647(9) Uani 1 d . . .
H12 H 0.9209 0.7731 0.0716 0.078 Uiso 1 calc . . R
C13 C 0.6316(4) 0.8921(4) -0.0176(5) 0.126(2) Uani 1 d . . .
H13A H 0.5579 0.8692 -0.0234 0.189 Uiso 1 calc . . GR
H13B H 0.6483 0.8653 -0.0902 0.189 Uiso 1 calc . . GR
H13C H 0.6498 0.9741 0.0236 0.189 Uiso 1 calc . . GR
C14 C 0.6347(2) 0.1120(2) -0.3357(2) 0.0475(7) Uani 1 d . . .
C15 C 0.5306(3) 0.0735(3) -0.3391(3) 0.0598(8) Uani 1 d . . .
H15 H 0.5139 0.0214 -0.3147 0.072 Uiso 1 calc . . R
C16 C 0.4521(3) 0.1121(3) -0.3784(3) 0.0658(10) Uani 1 d . . .
H16 H 0.3826 0.0847 -0.3812 0.079 Uiso 1 calc . . R
C17 C 0.4738(3) 0.1900(3) -0.4136(3) 0.0625(9) Uani 1 d . . .
C18 C 0.5779(3) 0.2271(3) -0.4104(3) 0.0656(9) Uani 1 d . . .
H18 H 0.5945 0.2795 -0.4345 0.079 Uiso 1 calc . . R
C19 C 0.6576(2) 0.1886(3) -0.3726(3) 0.0570(8) Uani 1 d . . .
H19 H 0.7269 0.2144 -0.3721 0.068 Uiso 1 calc . . R
C20 C 0.3876(3) 0.2348(4) -0.4538(3) 0.0911(13) Uani 1 d . . .
H20A H 0.3209 0.2005 -0.4497 0.137 Uiso 1 calc . . GR
H20B H 0.3899 0.2160 -0.5289 0.137 Uiso 1 calc . . GR
H20C H 0.3974 0.3164 -0.4082 0.137 Uiso 1 calc . . GR
B1 B 0.8476(2) 0.4694(3) 0.1191(2) 0.0387(7) Uani 1 d . . .
B2 B 0.8979(2) 0.3486(2) 0.0247(2) 0.0391(7) Uani 1 d . . .
H2A H 0.9732 0.3609 -0.0007 0.047 Uiso 1 calc . . R
B3 B 0.7936(2) 0.2383(2) -0.0709(3) 0.0419(7) Uani 1 d . . .
B4 B 0.6749(3) 0.2907(3) -0.0359(3) 0.0450(8) Uani 1 d . . .
H4 H 0.6053 0.2652 -0.0997 0.054 Uiso 1 calc . . R
B5 B 0.7079(2) 0.4325(3) 0.0820(3) 0.0417(7) Uani 1 d . . .
H5 H 0.6598 0.4982 0.0946 0.050 Uiso 1 calc . . R
B6 B 0.8911(3) 0.3713(3) 0.1597(3) 0.0493(8) Uani 1 d . . .
H6 H 0.9613 0.3971 0.2229 0.059 Uiso 1 calc . . R
B7 B 0.8580(3) 0.2308(3) 0.0432(3) 0.0508(8) Uani 1 d . . .
H7 H 0.9072 0.1661 0.0315 0.061 Uiso 1 calc . . R
B8 B 0.7186(3) 0.1943(3) 0.0052(3) 0.0531(9) Uani 1 d . . .
H8A H 0.6765 0.1058 -0.0311 0.064 Uiso 1 calc . . R
B9 B 0.6671(3) 0.3136(3) 0.0991(3) 0.0546(9) Uani 1 d . . .
H9A H 0.5911 0.3021 0.1235 0.066 Uiso 1 calc . . R
B10 B 0.7728(3) 0.4223(3) 0.1944(3) 0.0508(8) Uani 1 d . . .
H10 H 0.7660 0.4809 0.2803 0.061 Uiso 1 calc . . R
B11 B 0.7791(3) 0.2755(3) 0.1466(3) 0.0588(10) Uani 1 d . . .
H11A H 0.7761 0.2386 0.2019 0.071 Uiso 1 calc . . R
N4 N 1.0068(2) 0.1988(2) 0.3853(2) 0.0560(7) Uani 1 d . . .
C21 C 0.9819(3) 0.1109(3) 0.4217(3) 0.0671(9) Uani 1 d . . .
H21A H 1.0230 0.0515 0.3877 0.081 Uiso 1 calc . . R
H21B H 1.0047 0.1476 0.5010 0.081 Uiso 1 calc . . R
C22 C 0.8682(4) 0.0548(4) 0.3950(4) 0.0995(14) Uani 1 d . . .
H22A H 0.8447 0.0164 0.3165 0.149 Uiso 1 calc . . GR
H22B H 0.8267 0.1120 0.4308 0.149 Uiso 1 calc . . GR
H22C H 0.8612 0.0003 0.4207 0.149 Uiso 1 calc . . GR
C23 C 0.9431(3) 0.2925(3) 0.4326(3) 0.0764(11) Uani 1 d . . .
H23A H 0.8697 0.2594 0.4019 0.092 Uiso 1 calc . . R
H23B H 0.9625 0.3476 0.4086 0.092 Uiso 1 calc . . R
C24 C 0.9557(4) 0.3562(4) 0.5585(3) 0.1062(15) Uani 1 d . . .
H24A H 0.9093 0.4107 0.5809 0.159 Uiso 1 calc . . GR
H24B H 1.0268 0.3954 0.5900 0.159 Uiso 1 calc . . GR
H24C H 0.9389 0.3024 0.5838 0.159 Uiso 1 calc . . GR
C25 C 1.1234(3) 0.2450(3) 0.4257(3) 0.0736(10) Uani 1 d . . .
H25A H 1.1377 0.2773 0.5053 0.088 Uiso 1 calc . . R
H25B H 1.1608 0.1817 0.3941 0.088 Uiso 1 calc . . R
C26 C 1.1661(4) 0.3352(4) 0.3978(5) 0.135(2) Uani 1 d . . .
H26A H 1.1535 0.3040 0.3191 0.202 Uiso 1 calc . . GR
H26B H 1.2401 0.3589 0.4253 0.202 Uiso 1 calc . . GR
H26C H 1.1318 0.3999 0.4312 0.202 Uiso 1 calc . . GR
C27 C 0.9791(3) 0.1456(3) 0.2603(3) 0.0698(9) Uani 1 d . . .
H27A H 0.9052 0.1120 0.2377 0.084 Uiso 1 calc . . R
H27B H 0.9898 0.2060 0.2415 0.084 Uiso 1 calc . . R
C28 C 1.0403(3) 0.0553(3) 0.1952(3) 0.0882(12) Uani 1 d . . .
H28A H 1.0166 0.0258 0.1177 0.132 Uiso 1 calc . . GR
H28B H 1.0300 -0.0056 0.2123 0.132 Uiso 1 calc . . GR
H28C H 1.1135 0.0882 0.2139 0.132 Uiso 1 calc . . GR
O6 O 0.7023(4) 0.3198(6) 0.4371(5) 0.207(3) Uani 1 d . . .
C29 C 0.5607(6) 0.3767(8) 0.3749(6) 0.201(4) Uani 1 d . . .
H29A H 0.5760 0.4428 0.4472 0.302 Uiso 1 calc . . GR
H29B H 0.4878 0.3432 0.3582 0.302 Uiso 1 calc . . GR
H29C H 0.5762 0.3989 0.3213 0.302 Uiso 1 calc . . GR
C30 C 0.6228(5) 0.2954(10) 0.3719(7) 0.159(3) Uani 1 d . . .
C31 C 0.5877(6) 0.1766(7) 0.2904(8) 0.184(4) Uani 1 d . . .
H31A H 0.6036 0.1640 0.2204 0.276 Uiso 1 calc . . GR
H31B H 0.5134 0.1568 0.2841 0.276 Uiso 1 calc . . GR
H31C H 0.6227 0.1298 0.3126 0.276 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
S1 O1 1.442(2) . ?
S1 O2 1.428(2) . ?
S1 N1 1.599(2) . ?
S1 C7 1.760(3) . ?
S2 O4 1.435(2) . ?
S2 O5 1.428(2) . ?
S2 N2 1.604(2) . ?
S2 C14 1.756(3) . ?
O3 C2 1.228(3) . ?
N1 H1 0.8601 . ?
N1 B1 1.476(4) . ?
N2 H2 0.8602 . ?
N2 B3 1.494(4) . ?
N3 C2 1.328(3) . ?
N3 C3 1.464(4) . ?
N3 C6 1.476(4) . ?
C1 C2 1.529(4) . ?
C1 B1 1.763(4) . ?
C1 B2 1.737(4) . ?
C1 B3 1.751(4) . ?
C1 B4 1.701(4) . ?
C1 B5 1.724(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.472(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.487(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.500(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.388(4) . ?
C7 C12 1.379(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(5) . ?
C10 C11 1.386(5) . ?
C10 C13 1.524(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.387(4) . ?
C14 C19 1.377(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(5) . ?
C17 C18 1.383(5) . ?
C17 C20 1.511(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 B2 1.789(4) . ?
B1 B5 1.788(4) . ?
B1 B6 1.790(5) . ?
B1 B10 1.779(4) . ?
B2 H2A 1.1000 . ?
B2 B3 1.775(4) . ?
B2 B6 1.775(5) . ?
B2 B7 1.761(4) . ?
B3 B4 1.790(5) . ?
B3 B7 1.775(5) . ?
B3 B8 1.767(4) . ?
B4 H4 1.1000 . ?
B4 B5 1.802(4) . ?
B4 B8 1.776(5) . ?
B4 B9 1.776(5) . ?
B5 H5 1.1000 . ?
B5 B9 1.764(4) . ?
B5 B10 1.775(5) . ?
B6 H6 1.1000 . ?
B6 B7 1.784(5) . ?
B6 B10 1.778(5) . ?
B6 B11 1.775(5) . ?
B7 H7 1.1000 . ?
B7 B8 1.785(5) . ?
B7 B11 1.768(5) . ?
B8 H8A 1.1000 . ?
B8 B9 1.783(5) . ?
B8 B11 1.779(5) . ?
B9 H9A 1.1000 . ?
B9 B10 1.776(5) . ?
B9 B11 1.769(6) . ?
B10 H10 1.1000 . ?
B10 B11 1.781(5) . ?
B11 H11A 1.1000 . ?
N4 C21 1.513(4) . ?
N4 C23 1.509(4) . ?
N4 C25 1.517(4) . ?
N4 C27 1.522(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.511(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.529(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.513(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.503(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O6 C30 1.208(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.420(9) . ?
C30 C31 1.442(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
O1 S1 N1 106.32(12) . . ?
O1 S1 C7 105.98(13) . . ?
O2 S1 O1 118.45(14) . . ?
O2 S1 N1 110.17(12) . . ?
O2 S1 C7 106.18(14) . . ?
N1 S1 C7 109.48(12) . . ?
O4 S2 N2 105.99(12) . . ?
O4 S2 C14 107.25(14) . . ?
O5 S2 O4 118.74(14) . . ?
O5 S2 N2 109.79(14) . . ?
O5 S2 C14 107.22(14) . . ?
N2 S2 C14 107.34(12) . . ?
S1 N1 H1 107.4 . . ?
B1 N1 S1 129.48(18) . . ?
B1 N1 H1 107.2 . . ?
S2 N2 H2 107.4 . . ?
B3 N2 S2 128.72(19) . . ?
B3 N2 H2 107.5 . . ?
C2 N3 C3 132.4(2) . . ?
C2 N3 C6 116.8(2) . . ?
C3 N3 C6 110.7(2) . . ?
C2 C1 B1 118.06(19) . . ?
C2 C1 B2 113.6(2) . . ?
C2 C1 B3 114.9(2) . . ?
C2 C1 B4 122.0(2) . . ?
C2 C1 B5 124.4(2) . . ?
B2 C1 B1 61.46(16) . . ?
B2 C1 B3 61.17(16) . . ?
B3 C1 B1 112.7(2) . . ?
B4 C1 B1 114.0(2) . . ?
B4 C1 B2 112.4(2) . . ?
B4 C1 B3 62.44(17) . . ?
B4 C1 B5 63.48(17) . . ?
B5 C1 B1 61.69(16) . . ?
B5 C1 B2 111.9(2) . . ?
B5 C1 B3 114.05(19) . . ?
O3 C2 N3 119.3(2) . . ?
O3 C2 C1 117.6(2) . . ?
N3 C2 C1 123.0(2) . . ?
N3 C3 H3A 110.8 . . ?
N3 C3 H3B 110.8 . . ?
N3 C3 C4 104.9(3) . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
C3 C4 C5 107.3(3) . . ?
H4A C4 H4B 108.5 . . ?
C5 C4 H4A 110.3 . . ?
C5 C4 H4B 110.3 . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
C4 C5 C6 105.9(3) . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
N3 C6 C5 105.0(3) . . ?
N3 C6 H6A 110.8 . . ?
N3 C6 H6B 110.8 . . ?
C5 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
H6A C6 H6B 108.8 . . ?
C8 C7 S1 120.7(2) . . ?
C12 C7 S1 119.8(2) . . ?
C12 C7 C8 119.3(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 118.0(3) . . ?
C9 C10 C13 121.2(4) . . ?
C11 C10 C13 120.8(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 119.7(3) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 S2 121.5(2) . . ?
C19 C14 S2 119.6(2) . . ?
C19 C14 C15 118.9(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 C20 121.5(3) . . ?
C18 C17 C20 120.9(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 B1 C1 118.8(2) . . ?
N1 B1 B2 116.1(2) . . ?
N1 B1 B5 124.4(2) . . ?
N1 B1 B6 124.2(2) . . ?
N1 B1 B10 130.4(2) . . ?
C1 B1 B2 58.56(16) . . ?
C1 B1 B5 58.08(16) . . ?
C1 B1 B6 104.7(2) . . ?
C1 B1 B10 104.1(2) . . ?
B2 B1 B6 59.50(18) . . ?
B5 B1 B2 106.6(2) . . ?
B5 B1 B6 107.4(2) . . ?
B10 B1 B2 106.6(2) . . ?
B10 B1 B5 59.68(18) . . ?
B10 B1 B6 59.75(19) . . ?
C1 B2 B1 59.97(16) . . ?
C1 B2 H2A 123.5 . . ?
C1 B2 B3 59.80(16) . . ?
C1 B2 B6 106.4(2) . . ?
C1 B2 B7 106.3(2) . . ?
B1 B2 H2A 120.3 . . ?
B3 B2 B1 110.3(2) . . ?
B3 B2 H2A 120.3 . . ?
B3 B2 B6 109.4(2) . . ?
B6 B2 B1 60.28(18) . . ?
B6 B2 H2A 121.7 . . ?
B7 B2 B1 109.4(2) . . ?
B7 B2 H2A 121.7 . . ?
B7 B2 B3 60.25(18) . . ?
B7 B2 B6 60.59(18) . . ?
N2 B3 C1 119.0(2) . . ?
N2 B3 B2 116.6(2) . . ?
N2 B3 B4 123.8(3) . . ?
N2 B3 B7 124.1(2) . . ?
N2 B3 B8 129.3(2) . . ?
C1 B3 B2 59.02(15) . . ?
C1 B3 B4 57.40(15) . . ?
C1 B3 B7 105.1(2) . . ?
C1 B3 B8 104.2(2) . . ?
B2 B3 B4 106.5(2) . . ?
B7 B3 B2 59.47(17) . . ?
B7 B3 B4 107.9(2) . . ?
B8 B3 B2 107.4(2) . . ?
B8 B3 B4 59.89(19) . . ?
B8 B3 B7 60.54(19) . . ?
C1 B4 B3 60.16(16) . . ?
C1 B4 H4 123.7 . . ?
C1 B4 B5 58.89(15) . . ?
C1 B4 B8 106.0(2) . . ?
C1 B4 B9 104.8(2) . . ?
B3 B4 H4 121.2 . . ?
B3 B4 B5 108.5(2) . . ?
B5 B4 H4 121.7 . . ?
B8 B4 B3 59.42(18) . . ?
B8 B4 H4 122.1 . . ?
B8 B4 B5 107.8(2) . . ?
B8 B4 B9 60.3(2) . . ?
B9 B4 B3 107.5(2) . . ?
B9 B4 H4 122.9 . . ?
B9 B4 B5 59.07(18) . . ?
C1 B5 B1 60.23(16) . . ?
C1 B5 B4 57.63(15) . . ?
C1 B5 H5 124.3 . . ?
C1 B5 B9 104.3(2) . . ?
C1 B5 B10 105.9(2) . . ?
B1 B5 B4 108.1(2) . . ?
B1 B5 H5 121.0 . . ?
B4 B5 H5 122.0 . . ?
B9 B5 B1 108.0(2) . . ?
B9 B5 B4 59.74(18) . . ?
B9 B5 H5 122.6 . . ?
B9 B5 B10 60.3(2) . . ?
B10 B5 B1 59.91(18) . . ?
B10 B5 B4 108.1(2) . . ?
B10 B5 H5 121.9 . . ?
B1 B6 H6 121.4 . . ?
B2 B6 B1 60.23(17) . . ?
B2 B6 H6 122.7 . . ?
B2 B6 B7 59.30(18) . . ?
B2 B6 B10 107.2(2) . . ?
B7 B6 B1 108.3(2) . . ?
B7 B6 H6 121.7 . . ?
B10 B6 B1 59.84(18) . . ?
B10 B6 H6 121.8 . . ?
B10 B6 B7 108.1(2) . . ?
B11 B6 B1 107.9(2) . . ?
B11 B6 B2 106.4(2) . . ?
B11 B6 H6 122.3 . . ?
B11 B6 B7 59.58(19) . . ?
B11 B6 B10 60.2(2) . . ?
B2 B7 B3 60.27(17) . . ?
B2 B7 B6 60.11(18) . . ?
B2 B7 H7 122.2 . . ?
B2 B7 B8 107.2(2) . . ?
B2 B7 B11 107.3(2) . . ?
B3 B7 B6 109.0(2) . . ?
B3 B7 H7 121.4 . . ?
B3 B7 B8 59.52(19) . . ?
B6 B7 H7 121.1 . . ?
B6 B7 B8 108.3(3) . . ?
B8 B7 H7 122.1 . . ?
B11 B7 B3 108.0(3) . . ?
B11 B7 B6 59.9(2) . . ?
B11 B7 H7 122.0 . . ?
B11 B7 B8 60.1(2) . . ?
B3 B8 B4 60.69(18) . . ?
B3 B8 B7 59.94(18) . . ?
B3 B8 H8A 121.3 . . ?
B3 B8 B9 108.2(2) . . ?
B3 B8 B11 107.8(2) . . ?
B4 B8 B7 108.1(2) . . ?
B4 B8 H8A 121.5 . . ?
B4 B8 B9 59.87(19) . . ?
B4 B8 B11 107.7(2) . . ?
B7 B8 H8A 122.2 . . ?
B9 B8 B7 107.1(2) . . ?
B9 B8 H8A 122.1 . . ?
B11 B8 B7 59.5(2) . . ?
B11 B8 H8A 122.2 . . ?
B11 B8 B9 59.6(2) . . ?
B4 B9 B8 59.86(19) . . ?
B4 B9 H9A 121.2 . . ?
B4 B9 B10 109.2(2) . . ?
B5 B9 B4 61.20(18) . . ?
B5 B9 B8 109.2(2) . . ?
B5 B9 H9A 120.9 . . ?
B5 B9 B10 60.19(18) . . ?
B5 B9 B11 108.6(2) . . ?
B8 B9 H9A 121.3 . . ?
B10 B9 B8 108.9(3) . . ?
B10 B9 H9A 121.1 . . ?
B11 B9 B4 108.1(2) . . ?
B11 B9 B8 60.1(2) . . ?
B11 B9 H9A 121.7 . . ?
B11 B9 B10 60.3(2) . . ?
B1 B10 H10 121.4 . . ?
B1 B10 B11 108.1(2) . . ?
B5 B10 B1 60.40(17) . . ?
B5 B10 B6 108.5(2) . . ?
B5 B10 B9 59.55(19) . . ?
B5 B10 H10 121.7 . . ?
B5 B10 B11 107.5(2) . . ?
B6 B10 B1 60.41(18) . . ?
B6 B10 H10 121.5 . . ?
B6 B10 B11 59.8(2) . . ?
B9 B10 B1 107.9(2) . . ?
B9 B10 B6 107.7(2) . . ?
B9 B10 H10 122.2 . . ?
B9 B10 B11 59.6(2) . . ?
B11 B10 H10 122.1 . . ?
B6 B11 B8 109.0(2) . . ?
B6 B11 B10 59.99(19) . . ?
B6 B11 H11A 121.4 . . ?
B7 B11 B6 60.47(19) . . ?
B7 B11 B8 60.4(2) . . ?
B7 B11 B9 108.5(3) . . ?
B7 B11 B10 108.6(2) . . ?
B7 B11 H11A 121.3 . . ?
B8 B11 B10 108.9(3) . . ?
B8 B11 H11A 121.0 . . ?
B9 B11 B6 108.1(2) . . ?
B9 B11 B8 60.3(2) . . ?
B9 B11 B10 60.0(2) . . ?
B9 B11 H11A 121.7 . . ?
B10 B11 H11A 121.4 . . ?
C21 N4 C25 105.7(3) . . ?
C21 N4 C27 111.3(2) . . ?
C23 N4 C21 111.2(3) . . ?
C23 N4 C25 111.6(3) . . ?
C23 N4 C27 105.9(2) . . ?
C25 N4 C27 111.3(3) . . ?
N4 C21 H21A 108.2 . . ?
N4 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 N4 116.2(3) . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
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 . . ?
N4 C23 H23A 108.5 . . ?
N4 C23 H23B 108.5 . . ?
N4 C23 C24 115.2(3) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
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 . . ?
N4 C25 H25A 108.6 . . ?
N4 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 N4 114.8(3) . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
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 . . ?
N4 C27 H27A 108.4 . . ?
N4 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 N4 115.4(3) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
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 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
O6 C30 C29 123.4(11) . . ?
O6 C30 C31 117.6(9) . . ?
C29 C30 C31 118.9(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
S1 N1 B1 C1 110.5(2) . . . . ?
S1 N1 B1 B2 177.36(19) . . . . ?
S1 N1 B1 B5 41.3(4) . . . . ?
S1 N1 B1 B6 -113.2(3) . . . . ?
S1 N1 B1 B10 -36.0(4) . . . . ?
S1 C7 C8 C9 173.3(2) . . . . ?
S1 C7 C12 C11 -173.5(3) . . . . ?
S2 N2 B3 C1 -116.5(2) . . . . ?
S2 N2 B3 B2 175.86(19) . . . . ?
S2 N2 B3 B4 -48.2(4) . . . . ?
S2 N2 B3 B7 106.1(3) . . . . ?
S2 N2 B3 B8 28.4(4) . . . . ?
S2 C14 C15 C16 -178.3(2) . . . . ?
S2 C14 C19 C18 179.1(2) . . . . ?
O1 S1 N1 B1 157.2(2) . . . . ?
O1 S1 C7 C8 -133.0(2) . . . . ?
O1 S1 C7 C12 41.4(3) . . . . ?
O2 S1 N1 B1 27.6(3) . . . . ?
O2 S1 C7 C8 -6.2(3) . . . . ?
O2 S1 C7 C12 168.2(2) . . . . ?
O4 S2 N2 B3 -170.3(2) . . . . ?
O4 S2 C14 C15 125.0(2) . . . . ?
O4 S2 C14 C19 -53.0(3) . . . . ?
O5 S2 N2 B3 -40.9(3) . . . . ?
O5 S2 C14 C15 -3.6(3) . . . . ?
O5 S2 C14 C19 178.4(2) . . . . ?
N1 S1 C7 C8 112.7(2) . . . . ?
N1 S1 C7 C12 -72.9(3) . . . . ?
N1 B1 B2 C1 -109.3(3) . . . . ?
N1 B1 B2 B3 -142.8(2) . . . . ?
N1 B1 B2 B6 115.9(3) . . . . ?
N1 B1 B2 B7 152.7(2) . . . . ?
N1 B1 B5 C1 105.2(3) . . . . ?
N1 B1 B5 B4 138.6(3) . . . . ?
N1 B1 B5 B9 -158.3(2) . . . . ?
N1 B1 B5 B10 -120.6(3) . . . . ?
N1 B1 B6 B2 -102.6(3) . . . . ?
N1 B1 B6 B7 -138.6(3) . . . . ?
N1 B1 B6 B10 120.7(3) . . . . ?
N1 B1 B6 B11 158.4(3) . . . . ?
N1 B1 B10 B5 111.2(3) . . . . ?
N1 B1 B10 B6 -110.9(3) . . . . ?
N1 B1 B10 B9 148.5(3) . . . . ?
N1 B1 B10 B11 -148.5(3) . . . . ?
N2 S2 C14 C15 -121.5(2) . . . . ?
N2 S2 C14 C19 60.5(3) . . . . ?
N2 B3 B4 C1 -105.4(3) . . . . ?
N2 B3 B4 B5 -140.2(2) . . . . ?
N2 B3 B4 B8 119.6(3) . . . . ?
N2 B3 B4 B9 157.3(2) . . . . ?
N2 B3 B7 B2 103.2(3) . . . . ?
N2 B3 B7 B6 139.7(3) . . . . ?
N2 B3 B7 B8 -119.8(3) . . . . ?
N2 B3 B7 B11 -156.7(2) . . . . ?
N2 B3 B8 B4 -110.9(3) . . . . ?
N2 B3 B8 B7 111.7(3) . . . . ?
N2 B3 B8 B9 -148.7(3) . . . . ?
N2 B3 B8 B11 148.4(3) . . . . ?
N3 C3 C4 C5 -23.1(4) . . . . ?
C1 B1 B2 B3 -33.53(19) . . . . ?
C1 B1 B2 B6 -134.8(2) . . . . ?
C1 B1 B2 B7 -98.0(2) . . . . ?
C1 B1 B5 B4 33.34(19) . . . . ?
C1 B1 B5 B9 96.5(2) . . . . ?
C1 B1 B5 B10 134.2(2) . . . . ?
C1 B1 B6 B2 38.71(19) . . . . ?
C1 B1 B6 B7 2.7(3) . . . . ?
C1 B1 B6 B10 -98.0(2) . . . . ?
C1 B1 B6 B11 -60.3(3) . . . . ?
C1 B1 B10 B5 -38.89(19) . . . . ?
C1 B1 B10 B6 99.0(2) . . . . ?
C1 B1 B10 B9 -1.6(3) . . . . ?
C1 B1 B10 B11 61.4(3) . . . . ?
C1 B2 B3 N2 109.4(3) . . . . ?
C1 B2 B3 B4 -33.54(19) . . . . ?
C1 B2 B3 B7 -134.9(2) . . . . ?
C1 B2 B3 B8 -96.4(2) . . . . ?
C1 B2 B6 B1 -39.78(19) . . . . ?
C1 B2 B6 B7 99.8(2) . . . . ?
C1 B2 B6 B10 -1.4(3) . . . . ?
C1 B2 B6 B11 61.8(3) . . . . ?
C1 B2 B7 B3 39.6(2) . . . . ?
C1 B2 B7 B6 -100.0(2) . . . . ?
C1 B2 B7 B8 1.6(3) . . . . ?
C1 B2 B7 B11 -61.6(3) . . . . ?
C1 B3 B4 B5 -34.87(19) . . . . ?
C1 B3 B4 B8 -135.1(2) . . . . ?
C1 B3 B4 B9 -97.3(2) . . . . ?
C1 B3 B7 B2 -38.96(19) . . . . ?
C1 B3 B7 B6 -2.5(3) . . . . ?
C1 B3 B7 B8 98.0(2) . . . . ?
C1 B3 B7 B11 61.1(3) . . . . ?
C1 B3 B8 B4 37.9(2) . . . . ?
C1 B3 B8 B7 -99.5(2) . . . . ?
C1 B3 B8 B9 0.1(3) . . . . ?
C1 B3 B8 B11 -62.9(3) . . . . ?
C1 B4 B5 B1 -34.4(2) . . . . ?
C1 B4 B5 B9 -135.2(2) . . . . ?
C1 B4 B5 B10 -97.8(2) . . . . ?
C1 B4 B8 B3 -39.6(2) . . . . ?
C1 B4 B8 B7 -1.5(3) . . . . ?
C1 B4 B8 B9 98.2(2) . . . . ?
C1 B4 B8 B11 61.3(3) . . . . ?
C1 B4 B9 B5 38.6(2) . . . . ?
C1 B4 B9 B8 -100.2(2) . . . . ?
C1 B4 B9 B10 1.0(3) . . . . ?
C1 B4 B9 B11 -63.1(3) . . . . ?
C1 B5 B9 B4 -37.9(2) . . . . ?
C1 B5 B9 B8 -0.9(3) . . . . ?
C1 B5 B9 B10 100.4(2) . . . . ?
C1 B5 B9 B11 63.0(3) . . . . ?
C1 B5 B10 B1 40.35(19) . . . . ?
C1 B5 B10 B6 2.4(3) . . . . ?
C1 B5 B10 B9 -97.7(2) . . . . ?
C1 B5 B10 B11 -60.8(3) . . . . ?
C2 N3 C3 C4 -164.2(3) . . . . ?
C2 N3 C6 C5 -179.9(3) . . . . ?
C2 C1 B1 N1 1.5(3) . . . . ?
C2 C1 B1 B2 -103.1(2) . . . . ?
C2 C1 B1 B5 116.1(2) . . . . ?
C2 C1 B1 B6 -142.3(2) . . . . ?
C2 C1 B1 B10 155.8(2) . . . . ?
C2 C1 B2 B1 110.3(2) . . . . ?
C2 C1 B2 B3 -106.5(2) . . . . ?
C2 C1 B2 B6 150.2(2) . . . . ?
C2 C1 B2 B7 -146.4(2) . . . . ?
C2 C1 B3 N2 -0.9(3) . . . . ?
C2 C1 B3 B2 104.4(2) . . . . ?
C2 C1 B3 B4 -114.6(2) . . . . ?
C2 C1 B3 B7 143.6(2) . . . . ?
C2 C1 B3 B8 -153.6(2) . . . . ?
C2 C1 B4 B3 103.6(3) . . . . ?
C2 C1 B4 B5 -115.7(3) . . . . ?
C2 C1 B4 B8 142.8(2) . . . . ?
C2 C1 B4 B9 -154.4(2) . . . . ?
C2 C1 B5 B1 -106.2(3) . . . . ?
C2 C1 B5 B4 112.0(3) . . . . ?
C2 C1 B5 B9 151.0(2) . . . . ?
C2 C1 B5 B10 -146.4(2) . . . . ?
C3 N3 C2 O3 175.2(3) . . . . ?
C3 N3 C2 C1 -3.1(5) . . . . ?
C3 N3 C6 C5 2.8(4) . . . . ?
C3 C4 C5 C6 25.2(5) . . . . ?
C4 C5 C6 N3 -16.9(4) . . . . ?
C6 N3 C2 O3 -1.4(4) . . . . ?
C6 N3 C2 C1 -179.7(2) . . . . ?
C6 N3 C3 C4 12.5(4) . . . . ?
C7 S1 N1 B1 -88.8(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C8 C7 C12 C11 1.0(5) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C8 C9 C10 C13 -179.2(4) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C10 C11 C12 C7 0.1(6) . . . . ?
C12 C7 C8 C9 -1.1(5) . . . . ?
C13 C10 C11 C12 179.1(4) . . . . ?
C14 S2 N2 B3 75.4(3) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C14 C19 C18 1.0(5) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C15 C16 C17 C20 -178.3(3) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C14 -0.6(5) . . . . ?
C19 C14 C15 C16 -0.3(4) . . . . ?
C20 C17 C18 C19 179.0(3) . . . . ?
B1 C1 C2 O3 79.9(3) . . . . ?
B1 C1 C2 N3 -101.8(3) . . . . ?
B1 C1 B2 B3 143.2(2) . . . . ?
B1 C1 B2 B6 39.92(19) . . . . ?
B1 C1 B2 B7 103.4(2) . . . . ?
B1 C1 B3 N2 -140.1(2) . . . . ?
B1 C1 B3 B2 -34.8(2) . . . . ?
B1 C1 B3 B4 106.2(2) . . . . ?
B1 C1 B3 B7 4.4(3) . . . . ?
B1 C1 B3 B8 67.2(3) . . . . ?
B1 C1 B4 B3 -104.1(2) . . . . ?
B1 C1 B4 B5 36.6(2) . . . . ?
B1 C1 B4 B8 -64.9(3) . . . . ?
B1 C1 B4 B9 -2.1(3) . . . . ?
B1 C1 B5 B4 -141.8(2) . . . . ?
B1 C1 B5 B9 -102.8(2) . . . . ?
B1 C1 B5 B10 -40.2(2) . . . . ?
B1 B2 B3 N2 143.0(2) . . . . ?
B1 B2 B3 C1 33.60(19) . . . . ?
B1 B2 B3 B4 0.1(3) . . . . ?
B1 B2 B3 B7 -101.3(2) . . . . ?
B1 B2 B3 B8 -62.9(3) . . . . ?
B1 B2 B6 B7 139.5(2) . . . . ?
B1 B2 B6 B10 38.4(2) . . . . ?
B1 B2 B6 B11 101.6(2) . . . . ?
B1 B2 B7 B3 102.9(2) . . . . ?
B1 B2 B7 B6 -36.7(2) . . . . ?
B1 B2 B7 B8 64.9(3) . . . . ?
B1 B2 B7 B11 1.7(3) . . . . ?
B1 B5 B9 B4 -100.8(2) . . . . ?
B1 B5 B9 B8 -63.8(3) . . . . ?
B1 B5 B9 B10 37.5(2) . . . . ?
B1 B5 B9 B11 0.1(3) . . . . ?
B1 B5 B10 B6 -37.9(2) . . . . ?
B1 B5 B10 B9 -138.0(2) . . . . ?
B1 B5 B10 B11 -101.2(2) . . . . ?
B1 B6 B7 B2 36.4(2) . . . . ?
B1 B6 B7 B3 -0.2(3) . . . . ?
B1 B6 B7 B8 -63.4(3) . . . . ?
B1 B6 B7 B11 -100.4(3) . . . . ?
B1 B6 B10 B5 37.9(2) . . . . ?
B1 B6 B10 B9 100.9(2) . . . . ?
B1 B6 B10 B11 137.9(3) . . . . ?
B1 B6 B11 B7 101.2(3) . . . . ?
B1 B6 B11 B8 63.8(3) . . . . ?
B1 B6 B11 B9 -0.2(3) . . . . ?
B1 B6 B11 B10 -37.5(2) . . . . ?
B1 B10 B11 B6 37.8(2) . . . . ?
B1 B10 B11 B7 0.5(3) . . . . ?
B1 B10 B11 B8 -63.7(3) . . . . ?
B1 B10 B11 B9 -100.6(3) . . . . ?
B2 C1 C2 O3 10.9(3) . . . . ?
B2 C1 C2 N3 -170.8(2) . . . . ?
B2 C1 B1 N1 104.6(3) . . . . ?
B2 C1 B1 B5 -140.7(2) . . . . ?
B2 C1 B1 B6 -39.16(19) . . . . ?
B2 C1 B1 B10 -101.1(2) . . . . ?
B2 C1 B3 N2 -105.3(3) . . . . ?
B2 C1 B3 B4 141.0(2) . . . . ?
B2 C1 B3 B7 39.2(2) . . . . ?
B2 C1 B3 B8 102.0(2) . . . . ?
B2 C1 B4 B3 -36.6(2) . . . . ?
B2 C1 B4 B5 104.1(2) . . . . ?
B2 C1 B4 B8 2.7(3) . . . . ?
B2 C1 B4 B9 65.4(3) . . . . ?
B2 C1 B5 B1 36.8(2) . . . . ?
B2 C1 B5 B4 -105.0(2) . . . . ?
B2 C1 B5 B9 -66.0(3) . . . . ?
B2 C1 B5 B10 -3.4(3) . . . . ?
B2 B1 B5 C1 -34.29(19) . . . . ?
B2 B1 B5 B4 -0.9(3) . . . . ?
B2 B1 B5 B9 62.2(3) . . . . ?
B2 B1 B5 B10 99.9(2) . . . . ?
B2 B1 B6 B7 -36.0(2) . . . . ?
B2 B1 B6 B10 -136.7(2) . . . . ?
B2 B1 B6 B11 -99.0(2) . . . . ?
B2 B1 B10 B5 -99.8(2) . . . . ?
B2 B1 B10 B6 38.1(2) . . . . ?
B2 B1 B10 B9 -62.5(3) . . . . ?
B2 B1 B10 B11 0.5(3) . . . . ?
B2 B3 B4 C1 34.2(2) . . . . ?
B2 B3 B4 B5 -0.6(3) . . . . ?
B2 B3 B4 B8 -100.8(2) . . . . ?
B2 B3 B4 B9 -63.1(3) . . . . ?
B2 B3 B7 B6 36.5(2) . . . . ?
B2 B3 B7 B8 137.0(2) . . . . ?
B2 B3 B7 B11 100.1(2) . . . . ?
B2 B3 B8 B4 99.4(2) . . . . ?
B2 B3 B8 B7 -38.0(2) . . . . ?
B2 B3 B8 B9 61.6(3) . . . . ?
B2 B3 B8 B11 -1.3(3) . . . . ?
B2 B6 B7 B3 -36.6(2) . . . . ?
B2 B6 B7 B8 -99.8(3) . . . . ?
B2 B6 B7 B11 -136.8(3) . . . . ?
B2 B6 B10 B1 -38.6(2) . . . . ?
B2 B6 B10 B5 -0.6(3) . . . . ?
B2 B6 B10 B9 62.3(3) . . . . ?
B2 B6 B10 B11 99.3(3) . . . . ?
B2 B6 B11 B7 37.8(2) . . . . ?
B2 B6 B11 B8 0.5(3) . . . . ?
B2 B6 B11 B9 -63.6(3) . . . . ?
B2 B6 B11 B10 -100.8(3) . . . . ?
B2 B7 B8 B3 38.3(2) . . . . ?
B2 B7 B8 B4 -0.1(3) . . . . ?
B2 B7 B8 B9 -63.2(3) . . . . ?
B2 B7 B8 B11 -100.4(3) . . . . ?
B2 B7 B11 B6 -38.4(2) . . . . ?
B2 B7 B11 B8 100.3(3) . . . . ?
B2 B7 B11 B9 62.4(3) . . . . ?
B2 B7 B11 B10 -1.3(3) . . . . ?
B3 C1 C2 O3 -57.0(3) . . . . ?
B3 C1 C2 N3 121.3(3) . . . . ?
B3 C1 B1 N1 139.3(2) . . . . ?
B3 C1 B1 B2 34.69(19) . . . . ?
B3 C1 B1 B5 -106.0(2) . . . . ?
B3 C1 B1 B6 -4.5(3) . . . . ?
B3 C1 B1 B10 -66.4(2) . . . . ?
B3 C1 B2 B1 -143.2(2) . . . . ?
B3 C1 B2 B6 -103.3(2) . . . . ?
B3 C1 B2 B7 -39.8(2) . . . . ?
B3 C1 B4 B5 140.7(2) . . . . ?
B3 C1 B4 B8 39.2(2) . . . . ?
B3 C1 B4 B9 102.0(2) . . . . ?
B3 C1 B5 B1 103.9(2) . . . . ?
B3 C1 B5 B4 -37.9(2) . . . . ?
B3 C1 B5 B9 1.0(3) . . . . ?
B3 C1 B5 B10 63.7(3) . . . . ?
B3 B2 B6 B1 -102.9(2) . . . . ?
B3 B2 B6 B7 36.7(2) . . . . ?
B3 B2 B6 B10 -64.5(3) . . . . ?
B3 B2 B6 B11 -1.3(3) . . . . ?
B3 B2 B7 B6 -139.6(2) . . . . ?
B3 B2 B7 B8 -38.0(2) . . . . ?
B3 B2 B7 B11 -101.2(3) . . . . ?
B3 B4 B5 C1 35.4(2) . . . . ?
B3 B4 B5 B1 1.0(3) . . . . ?
B3 B4 B5 B9 -99.8(3) . . . . ?
B3 B4 B5 B10 -62.4(3) . . . . ?
B3 B4 B8 B7 38.1(2) . . . . ?
B3 B4 B8 B9 137.7(2) . . . . ?
B3 B4 B8 B11 100.9(3) . . . . ?
B3 B4 B9 B5 101.5(2) . . . . ?
B3 B4 B9 B8 -37.4(2) . . . . ?
B3 B4 B9 B10 63.8(3) . . . . ?
B3 B4 B9 B11 -0.2(3) . . . . ?
B3 B7 B8 B4 -38.4(2) . . . . ?
B3 B7 B8 B9 -101.5(2) . . . . ?
B3 B7 B8 B11 -138.7(2) . . . . ?
B3 B7 B11 B6 -102.0(2) . . . . ?
B3 B7 B11 B8 36.7(2) . . . . ?
B3 B7 B11 B9 -1.2(3) . . . . ?
B3 B7 B11 B10 -64.9(3) . . . . ?
B3 B8 B9 B4 38.1(2) . . . . ?
B3 B8 B9 B5 0.5(3) . . . . ?
B3 B8 B9 B10 -63.6(3) . . . . ?
B3 B8 B9 B11 -100.4(3) . . . . ?
B3 B8 B11 B6 0.5(3) . . . . ?
B3 B8 B11 B7 -36.8(2) . . . . ?
B3 B8 B11 B9 101.0(2) . . . . ?
B3 B8 B11 B10 64.3(3) . . . . ?
B4 C1 C2 O3 -128.8(3) . . . . ?
B4 C1 C2 N3 49.4(3) . . . . ?
B4 C1 B1 N1 -151.9(2) . . . . ?
B4 C1 B1 B2 103.4(2) . . . . ?
B4 C1 B1 B5 -37.3(2) . . . . ?
B4 C1 B1 B6 64.3(3) . . . . ?
B4 C1 B1 B10 2.4(3) . . . . ?
B4 C1 B2 B1 -106.1(2) . . . . ?
B4 C1 B2 B3 37.1(2) . . . . ?
B4 C1 B2 B6 -66.2(3) . . . . ?
B4 C1 B2 B7 -2.7(3) . . . . ?
B4 C1 B3 N2 113.6(3) . . . . ?
B4 C1 B3 B2 -141.0(2) . . . . ?
B4 C1 B3 B7 -101.9(2) . . . . ?
B4 C1 B3 B8 -39.1(2) . . . . ?
B4 C1 B5 B1 141.8(2) . . . . ?
B4 C1 B5 B9 38.9(2) . . . . ?
B4 C1 B5 B10 101.6(2) . . . . ?
B4 B3 B7 B2 -99.0(2) . . . . ?
B4 B3 B7 B6 -62.5(3) . . . . ?
B4 B3 B7 B8 38.0(2) . . . . ?
B4 B3 B7 B11 1.1(3) . . . . ?
B4 B3 B8 B7 -137.4(2) . . . . ?
B4 B3 B8 B9 -37.7(2) . . . . ?
B4 B3 B8 B11 -100.7(3) . . . . ?
B4 B5 B9 B8 37.0(2) . . . . ?
B4 B5 B9 B10 138.3(2) . . . . ?
B4 B5 B9 B11 100.9(3) . . . . ?
B4 B5 B10 B1 100.8(2) . . . . ?
B4 B5 B10 B6 62.9(3) . . . . ?
B4 B5 B10 B9 -37.2(2) . . . . ?
B4 B5 B10 B11 -0.4(3) . . . . ?
B4 B8 B9 B5 -37.6(2) . . . . ?
B4 B8 B9 B10 -101.7(2) . . . . ?
B4 B8 B9 B11 -138.5(2) . . . . ?
B4 B8 B11 B6 -63.5(3) . . . . ?
B4 B8 B11 B7 -100.9(2) . . . . ?
B4 B8 B11 B9 37.0(2) . . . . ?
B4 B8 B11 B10 0.3(3) . . . . ?
B4 B9 B10 B1 0.4(3) . . . . ?
B4 B9 B10 B5 38.1(2) . . . . ?
B4 B9 B10 B6 -63.4(3) . . . . ?
B4 B9 B10 B11 -100.4(3) . . . . ?
B4 B9 B11 B6 64.9(3) . . . . ?
B4 B9 B11 B7 0.9(3) . . . . ?
B4 B9 B11 B8 -37.1(2) . . . . ?
B4 B9 B11 B10 102.2(2) . . . . ?
B5 C1 C2 O3 153.3(2) . . . . ?
B5 C1 C2 N3 -28.4(4) . . . . ?
B5 C1 B1 N1 -114.6(3) . . . . ?
B5 C1 B1 B2 140.7(2) . . . . ?
B5 C1 B1 B6 101.6(2) . . . . ?
B5 C1 B1 B10 39.7(2) . . . . ?
B5 C1 B2 B1 -36.90(19) . . . . ?
B5 C1 B2 B3 106.3(2) . . . . ?
B5 C1 B2 B6 3.0(3) . . . . ?
B5 C1 B2 B7 66.5(2) . . . . ?
B5 C1 B3 N2 152.0(2) . . . . ?
B5 C1 B3 B2 -102.7(2) . . . . ?
B5 C1 B3 B4 38.3(2) . . . . ?
B5 C1 B3 B7 -63.5(3) . . . . ?
B5 C1 B3 B8 -0.7(3) . . . . ?
B5 C1 B4 B3 -140.7(2) . . . . ?
B5 C1 B4 B8 -101.5(3) . . . . ?
B5 C1 B4 B9 -38.7(2) . . . . ?
B5 B1 B2 C1 34.09(19) . . . . ?
B5 B1 B2 B3 0.6(3) . . . . ?
B5 B1 B2 B6 -100.8(2) . . . . ?
B5 B1 B2 B7 -63.9(3) . . . . ?
B5 B1 B6 B2 99.3(2) . . . . ?
B5 B1 B6 B7 63.3(3) . . . . ?
B5 B1 B6 B10 -37.3(2) . . . . ?
B5 B1 B6 B11 0.3(3) . . . . ?
B5 B1 B10 B6 137.9(2) . . . . ?
B5 B1 B10 B9 37.3(2) . . . . ?
B5 B1 B10 B11 100.3(3) . . . . ?
B5 B4 B8 B3 -101.4(2) . . . . ?
B5 B4 B8 B7 -63.3(3) . . . . ?
B5 B4 B8 B9 36.4(2) . . . . ?
B5 B4 B8 B11 -0.5(3) . . . . ?
B5 B4 B9 B8 -138.9(2) . . . . ?
B5 B4 B9 B10 -37.7(2) . . . . ?
B5 B4 B9 B11 -101.7(2) . . . . ?
B5 B9 B10 B1 -37.7(2) . . . . ?
B5 B9 B10 B6 -101.5(2) . . . . ?
B5 B9 B10 B11 -138.5(2) . . . . ?
B5 B9 B11 B6 0.1(3) . . . . ?
B5 B9 B11 B7 -64.0(3) . . . . ?
B5 B9 B11 B8 -101.9(3) . . . . ?
B5 B9 B11 B10 37.3(2) . . . . ?
B5 B10 B11 B6 101.6(2) . . . . ?
B5 B10 B11 B7 64.3(3) . . . . ?
B5 B10 B11 B8 0.1(3) . . . . ?
B5 B10 B11 B9 -36.8(2) . . . . ?
B6 B1 B2 C1 134.8(2) . . . . ?
B6 B1 B2 B3 101.3(2) . . . . ?
B6 B1 B2 B7 36.8(2) . . . . ?
B6 B1 B5 C1 -96.8(2) . . . . ?
B6 B1 B5 B4 -63.4(3) . . . . ?
B6 B1 B5 B9 -0.3(3) . . . . ?
B6 B1 B5 B10 37.4(2) . . . . ?
B6 B1 B10 B5 -137.9(2) . . . . ?
B6 B1 B10 B9 -100.6(3) . . . . ?
B6 B1 B10 B11 -37.5(2) . . . . ?
B6 B2 B3 N2 -152.5(2) . . . . ?
B6 B2 B3 C1 98.1(2) . . . . ?
B6 B2 B3 B4 64.6(3) . . . . ?
B6 B2 B3 B7 -36.8(2) . . . . ?
B6 B2 B3 B8 1.7(3) . . . . ?
B6 B2 B7 B3 139.6(2) . . . . ?
B6 B2 B7 B8 101.6(3) . . . . ?
B6 B2 B7 B11 38.4(2) . . . . ?
B6 B7 B8 B3 101.8(2) . . . . ?
B6 B7 B8 B4 63.3(3) . . . . ?
B6 B7 B8 B9 0.2(3) . . . . ?
B6 B7 B8 B11 -37.0(2) . . . . ?
B6 B7 B11 B8 138.7(2) . . . . ?
B6 B7 B11 B9 100.8(3) . . . . ?
B6 B7 B11 B10 37.1(2) . . . . ?
B6 B10 B11 B7 -37.3(2) . . . . ?
B6 B10 B11 B8 -101.5(3) . . . . ?
B6 B10 B11 B9 -138.4(3) . . . . ?
B7 B2 B3 N2 -115.7(3) . . . . ?
B7 B2 B3 C1 134.9(2) . . . . ?
B7 B2 B3 B4 101.4(2) . . . . ?
B7 B2 B3 B8 38.5(2) . . . . ?
B7 B2 B6 B1 -139.5(2) . . . . ?
B7 B2 B6 B10 -101.1(3) . . . . ?
B7 B2 B6 B11 -38.0(2) . . . . ?
B7 B3 B4 C1 96.8(2) . . . . ?
B7 B3 B4 B5 61.9(3) . . . . ?
B7 B3 B4 B8 -38.3(2) . . . . ?
B7 B3 B4 B9 -0.5(3) . . . . ?
B7 B3 B8 B4 137.4(2) . . . . ?
B7 B3 B8 B9 99.6(3) . . . . ?
B7 B3 B8 B11 36.6(2) . . . . ?
B7 B6 B10 B1 -101.1(2) . . . . ?
B7 B6 B10 B5 -63.2(3) . . . . ?
B7 B6 B10 B9 -0.2(3) . . . . ?
B7 B6 B10 B11 36.8(2) . . . . ?
B7 B6 B11 B8 -37.4(2) . . . . ?
B7 B6 B11 B9 -101.4(3) . . . . ?
B7 B6 B11 B10 -138.7(3) . . . . ?
B7 B8 B9 B4 101.3(2) . . . . ?
B7 B8 B9 B5 63.7(3) . . . . ?
B7 B8 B9 B10 -0.4(3) . . . . ?
B7 B8 B9 B11 -37.2(2) . . . . ?
B7 B8 B11 B6 37.4(2) . . . . ?
B7 B8 B11 B9 137.9(2) . . . . ?
B7 B8 B11 B10 101.2(3) . . . . ?
B8 B3 B4 C1 135.1(2) . . . . ?
B8 B3 B4 B5 100.2(3) . . . . ?
B8 B3 B4 B9 37.8(2) . . . . ?
B8 B3 B7 B2 -137.0(2) . . . . ?
B8 B3 B7 B6 -100.5(3) . . . . ?
B8 B3 B7 B11 -36.9(2) . . . . ?
B8 B4 B5 C1 98.3(2) . . . . ?
B8 B4 B5 B1 63.9(3) . . . . ?
B8 B4 B5 B9 -36.9(2) . . . . ?
B8 B4 B5 B10 0.5(3) . . . . ?
B8 B4 B9 B5 138.9(2) . . . . ?
B8 B4 B9 B10 101.2(3) . . . . ?
B8 B4 B9 B11 37.2(2) . . . . ?
B8 B7 B11 B6 -138.7(2) . . . . ?
B8 B7 B11 B9 -37.9(2) . . . . ?
B8 B7 B11 B10 -101.6(3) . . . . ?
B8 B9 B10 B1 64.1(3) . . . . ?
B8 B9 B10 B5 101.8(3) . . . . ?
B8 B9 B10 B6 0.3(3) . . . . ?
B8 B9 B10 B11 -36.7(2) . . . . ?
B8 B9 B11 B6 102.0(3) . . . . ?
B8 B9 B11 B7 37.9(2) . . . . ?
B8 B9 B11 B10 139.2(2) . . . . ?
B9 B4 B5 C1 135.2(2) . . . . ?
B9 B4 B5 B1 100.8(3) . . . . ?
B9 B4 B5 B10 37.4(2) . . . . ?
B9 B4 B8 B3 -137.7(2) . . . . ?
B9 B4 B8 B7 -99.7(3) . . . . ?
B9 B4 B8 B11 -36.8(2) . . . . ?
B9 B5 B10 B1 138.0(2) . . . . ?
B9 B5 B10 B6 100.1(3) . . . . ?
B9 B5 B10 B11 36.8(2) . . . . ?
B9 B8 B11 B6 -100.5(3) . . . . ?
B9 B8 B11 B7 -137.9(2) . . . . ?
B9 B8 B11 B10 -36.7(2) . . . . ?
B9 B10 B11 B6 138.4(3) . . . . ?
B9 B10 B11 B7 101.0(3) . . . . ?
B9 B10 B11 B8 36.8(2) . . . . ?
B10 B1 B2 C1 96.6(2) . . . . ?
B10 B1 B2 B3 63.1(3) . . . . ?
B10 B1 B2 B6 -38.2(2) . . . . ?
B10 B1 B2 B7 -1.4(3) . . . . ?
B10 B1 B5 C1 -134.2(2) . . . . ?
B10 B1 B5 B4 -100.8(2) . . . . ?
B10 B1 B5 B9 -37.6(2) . . . . ?
B10 B1 B6 B2 136.7(2) . . . . ?
B10 B1 B6 B7 100.7(3) . . . . ?
B10 B1 B6 B11 37.7(2) . . . . ?
B10 B5 B9 B4 -138.3(2) . . . . ?
B10 B5 B9 B8 -101.3(3) . . . . ?
B10 B5 B9 B11 -37.4(2) . . . . ?
B10 B6 B7 B2 99.7(2) . . . . ?
B10 B6 B7 B3 63.2(3) . . . . ?
B10 B6 B7 B8 0.0(3) . . . . ?
B10 B6 B7 B11 -37.1(2) . . . . ?
B10 B6 B11 B7 138.7(3) . . . . ?
B10 B6 B11 B8 101.3(3) . . . . ?
B10 B6 B11 B9 37.3(2) . . . . ?
B10 B9 B11 B6 -37.2(2) . . . . ?
B10 B9 B11 B7 -101.3(3) . . . . ?
B10 B9 B11 B8 -139.2(2) . . . . ?
B11 B6 B7 B2 136.8(3) . . . . ?
B11 B6 B7 B3 100.2(3) . . . . ?
B11 B6 B7 B8 37.0(2) . . . . ?
B11 B6 B10 B1 -137.9(3) . . . . ?
B11 B6 B10 B5 -100.0(3) . . . . ?
B11 B6 B10 B9 -37.0(2) . . . . ?
B11 B7 B8 B3 138.7(2) . . . . ?
B11 B7 B8 B4 100.3(3) . . . . ?
B11 B7 B8 B9 37.2(2) . . . . ?
B11 B8 B9 B4 138.5(2) . . . . ?
B11 B8 B9 B5 100.9(3) . . . . ?
B11 B8 B9 B10 36.8(2) . . . . ?
B11 B9 B10 B1 100.9(3) . . . . ?
B11 B9 B10 B5 138.5(2) . . . . ?
B11 B9 B10 B6 37.1(2) . . . . ?
C21 N4 C23 C24 57.1(4) . . . . ?
C21 N4 C25 C26 179.8(4) . . . . ?
C21 N4 C27 C28 -63.8(4) . . . . ?
C23 N4 C21 C22 56.4(4) . . . . ?
C23 N4 C25 C26 -59.2(4) . . . . ?
C23 N4 C27 C28 175.3(3) . . . . ?
C25 N4 C21 C22 177.7(3) . . . . ?
C25 N4 C23 C24 -60.7(4) . . . . ?
C25 N4 C27 C28 53.8(4) . . . . ?
C27 N4 C21 C22 -61.4(4) . . . . ?
C27 N4 C23 C24 178.1(4) . . . . ?
C27 N4 C25 C26 58.9(4) . . . . ?

####################################################################### 
# 
# 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_141126_yjs_0057
_database_code_depnum_ccdc_archive 'CCDC 1433749'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2014-11-27
_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         'C23 H33 B11 N3 O7 S3, C8 H20 N'
_chemical_formula_sum            'C31 H53 B11 N4 O7 S3'
_chemical_formula_weight         808.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 S1 B1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7951(8)
_cell_length_b                   18.4270(10)
_cell_length_c                   20.4333(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.150(7)
_cell_angle_gamma                90.00
_cell_volume                     4384.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1752
_cell_measurement_theta_min      3.2184
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83092
_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    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18386
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0210590000
_diffrn_orient_matrix_UB_12      -0.0093915000
_diffrn_orient_matrix_UB_13      -0.0295197000
_diffrn_orient_matrix_UB_21      -0.0526870000
_diffrn_orient_matrix_UB_22      -0.0175867000
_diffrn_orient_matrix_UB_23      -0.0120584000
_diffrn_orient_matrix_UB_31      -0.0221318000
_diffrn_orient_matrix_UB_32      0.0329217000
_diffrn_orient_matrix_UB_33      -0.0148418000
_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                5099
_reflns_number_total             8005
_reflns_odcompleteness_completeness 99.53
_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         1.019
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8005
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.1074
_refine_ls_restrained_S_all      1.330
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3141
_refine_ls_wR_factor_ref         0.3609
_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) 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
C11 \\sim C10 \\sim C15 \\sim C14 \\sim C13 \\sim C12 \\sim C16 \\sim C3 \\sim
C1 \\sim C6 \\sim C2 \\sim C5 \\sim C4 \\sim C7: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 N1(H1), N3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3A), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14),
 C15(H15), C18(H18), C19(H19), C21(H21), C22(H22)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C)
3.e Boron cage BH refined with riding coordinates:
 B2(H2B), B3(H3B), B5(H5A), B6(H6A), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11A)
;
_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
S1 S 0.10075(10) 0.18836(6) 0.19600(6) 0.0492(4) Uani 1 d . . .
S2 S 0.0353(2) 0.35992(10) 0.34644(11) 0.0951(7) Uani 1 d . . .
S3 S 0.11504(9) 0.55833(6) 0.17401(6) 0.0464(4) Uani 1 d . . .
O1 O 0.0977(3) 0.12756(17) 0.2398(2) 0.0654(11) Uani 1 d . . .
O2 O 0.0161(3) 0.24385(18) 0.19582(19) 0.0603(10) Uani 1 d . . .
O3 O 0.0675(7) 0.3035(3) 0.3885(3) 0.141(3) Uani 1 d . . .
O4 O -0.0753(6) 0.3598(4) 0.3126(4) 0.150(3) Uani 1 d . . .
O5 O 0.2847(5) 0.3815(4) 0.3478(2) 0.1148(19) Uani 1 d . . .
O6 O 0.0212(3) 0.50855(18) 0.15949(19) 0.0607(10) Uani 1 d . . .
O7 O 0.1031(3) 0.61790(17) 0.21773(19) 0.0578(9) Uani 1 d . . .
N1 N 0.2254(3) 0.2233(2) 0.21473(19) 0.0482(10) Uani 1 d . . .
H1 H 0.2744 0.1888 0.2142 0.058 Uiso 1 d . . R
N2 N 0.1124(4) 0.3661(2) 0.2861(2) 0.0653(13) Uani 1 d . . .
H2 H 0.0761 0.3646 0.2461 0.078 Uiso 1 calc . . R
N3 N 0.2272(3) 0.51476(19) 0.20698(18) 0.0453(9) Uani 1 d . . .
H3 H 0.2824 0.5454 0.2164 0.054 Uiso 1 d . . R
C1 C 0.0834(6) 0.1533(4) 0.1152(3) 0.0873(17) Uani 1 d . . .
C2 C 0.0236(6) 0.1899(4) 0.0631(3) 0.0966(18) Uani 1 d . . .
H2A H -0.0100 0.2343 0.0701 0.116 Uiso 1 calc . . R
C3 C 0.0126(7) 0.1617(5) 0.0000(4) 0.116(2) Uani 1 d . . .
H3A H -0.0334 0.1854 -0.0347 0.139 Uiso 1 calc . . R
C4 C 0.0660(9) 0.1018(6) -0.0120(4) 0.130(2) Uani 1 d . . .
C5 C 0.1122(8) 0.0563(5) 0.0435(5) 0.133(2) Uani 1 d . . .
H5 H 0.1312 0.0081 0.0372 0.159 Uiso 1 calc . . R
C6 C 0.1272(8) 0.0860(5) 0.1058(4) 0.121(2) Uani 1 d . . .
H6 H 0.1671 0.0605 0.1415 0.145 Uiso 1 calc . . R
C7 C 0.0630(11) 0.0731(8) -0.0855(6) 0.190(4) Uani 1 d . . .
H7A H 0.0139 0.1038 -0.1157 0.285 Uiso 1 calc . . GR
H7B H 0.0339 0.0244 -0.0888 0.285 Uiso 1 calc . . GR
H7C H 0.1392 0.0739 -0.0963 0.285 Uiso 1 calc . . GR
C8 C 0.2805(4) 0.3704(2) 0.2324(2) 0.0410(10) Uani 1 d . . .
C9 C 0.2291(5) 0.3736(3) 0.2941(3) 0.0544(13) Uani 1 d . . .
C10 C 0.0623(10) 0.4425(4) 0.3891(5) 0.136(2) Uani 1 d . . .
C11 C 0.0459(9) 0.5067(4) 0.3556(5) 0.131(2) Uani 1 d . . .
H11 H 0.0272 0.5068 0.3096 0.157 Uiso 1 calc . . R
C12 C 0.0569(11) 0.5702(5) 0.3894(6) 0.149(2) Uani 1 d . . .
H12 H 0.0306 0.6136 0.3691 0.178 Uiso 1 calc . . R
C13 C 0.1142(11) 0.5682(5) 0.4623(6) 0.150(2) Uani 1 d . . .
C14 C 0.1367(10) 0.5007(5) 0.4948(6) 0.152(3) Uani 1 d . . .
H14 H 0.1625 0.4993 0.5402 0.183 Uiso 1 calc . . R
C15 C 0.1204(10) 0.4371(5) 0.4592(6) 0.147(2) Uani 1 d . . .
H15 H 0.1446 0.3927 0.4781 0.177 Uiso 1 calc . . R
C16 C 0.1359(13) 0.6377(5) 0.5017(7) 0.175(4) Uani 1 d . . .
H16A H 0.1173 0.6305 0.5453 0.263 Uiso 1 calc . . GR
H16B H 0.0889 0.6758 0.4798 0.263 Uiso 1 calc . . GR
H16C H 0.2154 0.6510 0.5051 0.263 Uiso 1 calc . . GR
C17 C 0.1425(4) 0.5945(2) 0.0987(2) 0.0508(12) Uani 1 d . . .
C18 C 0.0721(5) 0.5800(3) 0.0402(3) 0.0717(16) Uani 1 d . . .
H18 H 0.0070 0.5517 0.0408 0.086 Uiso 1 calc . . R
C19 C 0.0946(6) 0.6058(4) -0.0184(3) 0.0843(19) Uani 1 d . . .
H19 H 0.0446 0.5953 -0.0572 0.101 Uiso 1 calc . . R
C20 C 0.1909(7) 0.6473(4) -0.0213(3) 0.086(2) Uani 1 d . . .
C21 C 0.2623(7) 0.6655(4) 0.0379(4) 0.100(2) Uani 1 d . . .
H21 H 0.3253 0.6957 0.0373 0.120 Uiso 1 calc . . R
C22 C 0.2380(6) 0.6379(4) 0.0975(3) 0.094(2) Uani 1 d . . .
H22 H 0.2862 0.6487 0.1369 0.113 Uiso 1 calc . . R
C23 C 0.2226(8) 0.6750(6) -0.0858(4) 0.126(3) Uani 1 d . . .
H23A H 0.1641 0.6614 -0.1219 0.188 Uiso 1 calc . . GR
H23B H 0.2946 0.6542 -0.0923 0.188 Uiso 1 calc . . GR
H23C H 0.2293 0.7269 -0.0840 0.188 Uiso 1 calc . . GR
B1 B 0.2753(5) 0.2895(3) 0.1880(3) 0.0465(12) Uani 1 d . . .
B2 B 0.4060(4) 0.3220(3) 0.2362(3) 0.0549(15) Uani 1 d . . .
H2B H 0.4482 0.2928 0.2804 0.066 Uiso 1 calc . . R
B3 B 0.4038(5) 0.4179(3) 0.2323(3) 0.0530(14) Uani 1 d . . .
H3B H 0.4448 0.4507 0.2745 0.064 Uiso 1 calc . . R
B4 B 0.2748(4) 0.4475(3) 0.1826(3) 0.0418(11) Uani 1 d . . .
B5 B 0.1954(5) 0.3672(3) 0.1560(3) 0.0402(11) Uani 1 d . . .
H5A H 0.1009 0.3669 0.1487 0.048 Uiso 1 calc . . R
B6 B 0.2744(5) 0.3164(3) 0.1043(3) 0.0554(14) Uani 1 d . . .
H6A H 0.2324 0.2835 0.0624 0.066 Uiso 1 calc . . R
B7 B 0.4063(5) 0.2884(3) 0.1558(4) 0.0644(17) Uani 1 d . . .
H7 H 0.4494 0.2370 0.1475 0.077 Uiso 1 calc . . R
B8 B 0.4843(6) 0.3681(3) 0.1814(4) 0.072(2) Uani 1 d . . .
H8 H 0.5788 0.3686 0.1896 0.086 Uiso 1 calc . . R
B9 B 0.4042(5) 0.4445(3) 0.1488(3) 0.0595(16) Uani 1 d . . .
H9 H 0.4464 0.4946 0.1359 0.071 Uiso 1 calc . . R
B10 B 0.2736(5) 0.4129(3) 0.1016(3) 0.0537(14) Uani 1 d . . .
H10 H 0.2297 0.4421 0.0578 0.064 Uiso 1 calc . . R
B11 B 0.4058(6) 0.3656(3) 0.1007(4) 0.0709(19) Uani 1 d . . .
H11A H 0.4485 0.3643 0.0566 0.085 Uiso 1 calc . . R
N4 N -0.2735(4) 0.6252(3) 0.1757(3) 0.0786(15) Uani 1 d . . .
C24 C -0.1723(7) 0.6554(6) 0.1438(7) 0.163(5) Uani 1 d . . .
H24A H -0.1385 0.6165 0.1214 0.196 Uiso 1 calc . . R
H24B H -0.1137 0.6745 0.1782 0.196 Uiso 1 calc . . R
C25 C -0.2149(12) 0.7165(7) 0.0933(7) 0.204(6) Uani 1 d . . .
H25A H -0.2102 0.7001 0.0492 0.306 Uiso 1 calc . . GR
H25B H -0.1676 0.7588 0.1031 0.306 Uiso 1 calc . . GR
H25C H -0.2931 0.7284 0.0964 0.306 Uiso 1 calc . . GR
C26 C -0.3211(8) 0.6887(6) 0.2074(7) 0.162(5) Uani 1 d . . .
H26A H -0.3871 0.6741 0.2272 0.194 Uiso 1 calc . . R
H26B H -0.3453 0.7260 0.1747 0.194 Uiso 1 calc . . R
C27 C -0.2247(9) 0.7182(7) 0.2615(7) 0.190(6) Uani 1 d . . .
H27A H -0.1512 0.7039 0.2513 0.285 Uiso 1 calc . . GR
H27B H -0.2342 0.6987 0.3039 0.285 Uiso 1 calc . . GR
H27C H -0.2290 0.7702 0.2629 0.285 Uiso 1 calc . . GR
C28 C -0.2207(10) 0.5686(6) 0.2205(6) 0.149(4) Uani 1 d . . .
H28A H -0.1593 0.5904 0.2514 0.179 Uiso 1 calc . . R
H28B H -0.1862 0.5331 0.1947 0.179 Uiso 1 calc . . R
C29 C -0.2993(12) 0.5291(7) 0.2598(8) 0.199(6) Uani 1 d . . .
H29A H -0.3775 0.5427 0.2440 0.298 Uiso 1 calc . . GR
H29B H -0.2799 0.5417 0.3058 0.298 Uiso 1 calc . . GR
H29C H -0.2908 0.4777 0.2546 0.298 Uiso 1 calc . . GR
C30 C -0.3747(11) 0.6087(9) 0.1259(6) 0.194(7) Uani 1 d . . .
H30A H -0.3950 0.6491 0.0960 0.233 Uiso 1 calc . . R
H30B H -0.4404 0.5954 0.1465 0.233 Uiso 1 calc . . R
C31 C -0.3211(17) 0.5321(8) 0.0841(8) 0.239(8) Uani 1 d . . .
H31A H -0.3843 0.5074 0.0579 0.359 Uiso 1 calc . . GR
H31B H -0.2817 0.4992 0.1165 0.359 Uiso 1 calc . . GR
H31C H -0.2690 0.5491 0.0559 0.359 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
S1 O1 1.438(4) . ?
S1 O2 1.429(3) . ?
S1 N1 1.594(4) . ?
S1 C1 1.754(6) . ?
S2 O3 1.364(6) . ?
S2 O4 1.376(7) . ?
S2 N2 1.649(5) . ?
S2 C10 1.757(8) . ?
S3 O6 1.432(3) . ?
S3 O7 1.436(3) . ?
S3 N3 1.602(4) . ?
S3 C17 1.754(5) . ?
O5 C9 1.196(6) . ?
N1 H1 0.8601 . ?
N1 B1 1.495(6) . ?
N2 H2 0.8600 . ?
N2 C9 1.366(7) . ?
N3 H3 0.8600 . ?
N3 B4 1.479(6) . ?
C1 C2 1.359(9) . ?
C1 C6 1.369(10) . ?
C2 H2A 0.9300 . ?
C2 C3 1.378(10) . ?
C3 H3A 0.9300 . ?
C3 C4 1.313(12) . ?
C4 C5 1.446(13) . ?
C4 C7 1.586(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(11) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.483(7) . ?
C8 B1 1.742(7) . ?
C8 B2 1.720(7) . ?
C8 B3 1.699(7) . ?
C8 B4 1.743(6) . ?
C8 B5 1.718(7) . ?
C10 C11 1.365(12) . ?
C10 C15 1.490(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.355(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.535(16) . ?
C13 C14 1.417(14) . ?
C13 C16 1.514(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(12) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.368(7) . ?
C17 C22 1.385(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.354(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(10) . ?
C20 C21 1.400(10) . ?
C20 C23 1.515(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(9) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
B1 B2 1.794(8) . ?
B1 B5 1.780(7) . ?
B1 B6 1.781(8) . ?
B1 B7 1.774(9) . ?
B2 H2B 1.1000 . ?
B2 B3 1.770(8) . ?
B2 B7 1.756(10) . ?
B2 B8 1.776(9) . ?
B3 H3B 1.1000 . ?
B3 B4 1.775(7) . ?
B3 B8 1.771(10) . ?
B3 B9 1.775(9) . ?
B4 B5 1.791(7) . ?
B4 B9 1.773(8) . ?
B4 B10 1.772(8) . ?
B5 H5A 1.1000 . ?
B5 B6 1.782(8) . ?
B5 B10 1.767(8) . ?
B6 H6A 1.1000 . ?
B6 B7 1.809(9) . ?
B6 B10 1.779(8) . ?
B6 B11 1.806(9) . ?
B7 H7 1.1000 . ?
B7 B8 1.768(9) . ?
B7 B11 1.812(9) . ?
B8 H8 1.1000 . ?
B8 B9 1.766(9) . ?
B8 B11 1.759(12) . ?
B9 H9 1.1000 . ?
B9 B10 1.781(9) . ?
B9 B11 1.757(9) . ?
B10 H10 1.1000 . ?
B10 B11 1.790(9) . ?
B11 H11A 1.1000 . ?
N4 C24 1.551(10) . ?
N4 C26 1.491(11) . ?
N4 C28 1.461(10) . ?
N4 C30 1.470(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.555(13) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.552(14) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.507(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.815(19) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
O1 S1 N1 106.2(2) . . ?
O1 S1 C1 106.7(3) . . ?
O2 S1 O1 118.2(2) . . ?
O2 S1 N1 109.2(2) . . ?
O2 S1 C1 106.5(3) . . ?
N1 S1 C1 109.9(3) . . ?
O3 S2 O4 117.5(5) . . ?
O3 S2 N2 113.1(3) . . ?
O3 S2 C10 109.7(5) . . ?
O4 S2 N2 102.5(4) . . ?
O4 S2 C10 109.5(5) . . ?
N2 S2 C10 103.5(3) . . ?
O6 S3 O7 118.0(2) . . ?
O6 S3 N3 109.0(2) . . ?
O6 S3 C17 107.8(2) . . ?
O7 S3 N3 106.1(2) . . ?
O7 S3 C17 107.8(2) . . ?
N3 S3 C17 107.7(2) . . ?
S1 N1 H1 107.2 . . ?
B1 N1 S1 130.0(3) . . ?
B1 N1 H1 107.1 . . ?
S2 N2 H2 117.2 . . ?
C9 N2 S2 125.6(4) . . ?
C9 N2 H2 117.2 . . ?
S3 N3 H3 108.1 . . ?
B4 N3 S3 127.7(3) . . ?
B4 N3 H3 108.1 . . ?
C2 C1 S1 121.5(5) . . ?
C2 C1 C6 120.1(6) . . ?
C6 C1 S1 118.4(5) . . ?
C1 C2 H2A 119.8 . . ?
C1 C2 C3 120.3(7) . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C5 118.2(9) . . ?
C3 C4 C7 121.1(9) . . ?
C5 C4 C7 119.9(9) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(8) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 119.7(8) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 B1 119.4(4) . . ?
C9 C8 B2 116.6(4) . . ?
C9 C8 B3 116.6(4) . . ?
C9 C8 B4 118.8(4) . . ?
C9 C8 B5 121.0(4) . . ?
B2 C8 B1 62.4(3) . . ?
B2 C8 B4 113.6(4) . . ?
B3 C8 B1 113.5(4) . . ?
B3 C8 B2 62.3(3) . . ?
B3 C8 B4 62.1(3) . . ?
B3 C8 B5 113.1(4) . . ?
B4 C8 B1 113.5(4) . . ?
B5 C8 B1 61.9(3) . . ?
B5 C8 B2 113.3(4) . . ?
B5 C8 B4 62.3(3) . . ?
O5 C9 N2 121.1(6) . . ?
O5 C9 C8 123.1(5) . . ?
N2 C9 C8 115.7(4) . . ?
C11 C10 S2 120.1(8) . . ?
C11 C10 C15 123.1(8) . . ?
C15 C10 S2 116.0(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(10) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.7(10) . . ?
C13 C12 H12 121.1 . . ?
C14 C13 C12 119.8(8) . . ?
C14 C13 C16 119.4(11) . . ?
C16 C13 C12 120.5(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(11) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 121.4 . . ?
C14 C15 C10 117.2(9) . . ?
C14 C15 H15 121.4 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 S3 121.4(4) . . ?
C18 C17 C22 118.7(6) . . ?
C22 C17 S3 119.9(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(6) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(6) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 118.9(6) . . ?
C19 C20 C23 122.9(7) . . ?
C21 C20 C23 118.2(8) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.3(7) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C21 120.5(6) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 B1 C8 119.5(4) . . ?
N1 B1 B2 115.3(4) . . ?
N1 B1 B5 125.0(4) . . ?
N1 B1 B6 129.5(4) . . ?
N1 B1 B7 122.9(4) . . ?
C8 B1 B2 58.2(3) . . ?
C8 B1 B5 58.4(3) . . ?
C8 B1 B6 104.9(3) . . ?
C8 B1 B7 104.1(4) . . ?
B5 B1 B2 107.0(4) . . ?
B6 B1 B2 107.9(4) . . ?
B6 B1 B5 60.0(3) . . ?
B7 B1 B2 59.0(3) . . ?
B7 B1 B5 108.3(4) . . ?
B7 B1 B6 61.2(4) . . ?
C8 B2 B1 59.4(3) . . ?
C8 B2 H2B 124.3 . . ?
C8 B2 B3 58.2(3) . . ?
C8 B2 B7 105.8(4) . . ?
C8 B2 B8 104.7(4) . . ?
B1 B2 H2B 121.6 . . ?
B3 B2 B1 107.7(4) . . ?
B3 B2 H2B 121.7 . . ?
B3 B2 B8 60.0(3) . . ?
B7 B2 B1 59.9(3) . . ?
B7 B2 H2B 121.9 . . ?
B7 B2 B3 108.2(4) . . ?
B7 B2 B8 60.1(4) . . ?
B8 B2 B1 107.6(5) . . ?
B8 B2 H2B 122.6 . . ?
C8 B3 B2 59.4(3) . . ?
C8 B3 H3B 123.4 . . ?
C8 B3 B4 60.2(3) . . ?
C8 B3 B8 105.8(4) . . ?
C8 B3 B9 106.1(4) . . ?
B2 B3 H3B 120.8 . . ?
B2 B3 B4 109.7(4) . . ?
B2 B3 B8 60.2(3) . . ?
B2 B3 B9 108.4(4) . . ?
B4 B3 H3B 120.6 . . ?
B4 B3 B8 108.3(5) . . ?
B4 B3 B9 59.9(3) . . ?
B8 B3 H3B 122.4 . . ?
B8 B3 B9 59.7(4) . . ?
B9 B3 H3B 122.3 . . ?
N3 B4 C8 117.9(4) . . ?
N3 B4 B3 113.7(4) . . ?
N3 B4 B5 125.9(4) . . ?
N3 B4 B9 123.6(4) . . ?
N3 B4 B10 132.0(4) . . ?
C8 B4 B3 57.7(3) . . ?
C8 B4 B5 58.2(3) . . ?
C8 B4 B9 104.3(4) . . ?
C8 B4 B10 104.2(3) . . ?
B3 B4 B5 106.2(4) . . ?
B9 B4 B3 60.0(3) . . ?
B9 B4 B5 107.3(4) . . ?
B10 B4 B3 107.6(4) . . ?
B10 B4 B5 59.5(3) . . ?
B10 B4 B9 60.3(3) . . ?
C8 B5 B1 59.7(3) . . ?
C8 B5 B4 59.5(3) . . ?
C8 B5 H5A 123.8 . . ?
C8 B5 B6 105.8(4) . . ?
C8 B5 B10 105.5(4) . . ?
B1 B5 B4 109.4(4) . . ?
B1 B5 H5A 120.8 . . ?
B1 B5 B6 60.0(3) . . ?
B4 B5 H5A 120.9 . . ?
B6 B5 B4 108.4(4) . . ?
B6 B5 H5A 122.1 . . ?
B10 B5 B1 108.4(4) . . ?
B10 B5 B4 59.7(3) . . ?
B10 B5 H5A 122.4 . . ?
B10 B5 B6 60.2(3) . . ?
B1 B6 B5 60.0(3) . . ?
B1 B6 H6A 121.9 . . ?
B1 B6 B7 59.2(3) . . ?
B1 B6 B11 107.7(4) . . ?
B5 B6 H6A 122.5 . . ?
B5 B6 B7 106.7(4) . . ?
B5 B6 B11 107.1(4) . . ?
B7 B6 H6A 122.3 . . ?
B10 B6 B1 107.9(4) . . ?
B10 B6 B5 59.5(3) . . ?
B10 B6 H6A 121.8 . . ?
B10 B6 B7 107.6(4) . . ?
B10 B6 B11 59.9(3) . . ?
B11 B6 H6A 121.9 . . ?
B11 B6 B7 60.1(4) . . ?
B1 B7 B6 59.6(3) . . ?
B1 B7 H7 121.2 . . ?
B1 B7 B11 107.7(4) . . ?
B2 B7 B1 61.1(3) . . ?
B2 B7 B6 108.3(4) . . ?
B2 B7 H7 121.1 . . ?
B2 B7 B8 60.5(4) . . ?
B2 B7 B11 107.6(4) . . ?
B6 B7 H7 122.2 . . ?
B6 B7 B11 59.8(4) . . ?
B8 B7 B1 108.8(4) . . ?
B8 B7 B6 107.1(4) . . ?
B8 B7 H7 122.0 . . ?
B8 B7 B11 58.8(4) . . ?
B11 B7 H7 122.5 . . ?
B2 B8 H8 121.6 . . ?
B3 B8 B2 59.8(4) . . ?
B3 B8 H8 122.1 . . ?
B7 B8 B2 59.4(4) . . ?
B7 B8 B3 107.6(4) . . ?
B7 B8 H8 121.2 . . ?
B7 B8 B9 109.2(5) . . ?
B9 B8 B2 108.6(4) . . ?
B9 B8 B3 60.2(3) . . ?
B9 B8 H8 121.3 . . ?
B11 B8 B2 109.2(5) . . ?
B11 B8 B3 108.2(4) . . ?
B11 B8 B7 61.8(4) . . ?
B11 B8 H8 120.8 . . ?
B11 B8 B9 59.8(4) . . ?
B3 B9 H9 122.1 . . ?
B3 B9 B10 107.2(4) . . ?
B4 B9 B3 60.0(3) . . ?
B4 B9 H9 121.1 . . ?
B4 B9 B10 59.8(3) . . ?
B8 B9 B3 60.0(4) . . ?
B8 B9 B4 108.6(4) . . ?
B8 B9 H9 121.6 . . ?
B8 B9 B10 107.9(4) . . ?
B10 B9 H9 122.0 . . ?
B11 B9 B3 108.1(4) . . ?
B11 B9 B4 109.3(4) . . ?
B11 B9 B8 59.9(4) . . ?
B11 B9 H9 121.0 . . ?
B11 B9 B10 60.8(4) . . ?
B4 B10 B6 109.4(4) . . ?
B4 B10 B9 59.9(3) . . ?
B4 B10 H10 121.1 . . ?
B4 B10 B11 107.9(5) . . ?
B5 B10 B4 60.8(3) . . ?
B5 B10 B6 60.3(3) . . ?
B5 B10 B9 108.0(4) . . ?
B5 B10 H10 121.3 . . ?
B5 B10 B11 108.5(4) . . ?
B6 B10 B9 108.1(4) . . ?
B6 B10 H10 120.8 . . ?
B6 B10 B11 60.8(3) . . ?
B9 B10 H10 122.3 . . ?
B9 B10 B11 59.0(4) . . ?
B11 B10 H10 121.9 . . ?
B6 B11 B7 60.0(3) . . ?
B6 B11 H11A 121.9 . . ?
B7 B11 H11A 122.3 . . ?
B8 B11 B6 107.7(5) . . ?
B8 B11 B7 59.3(4) . . ?
B8 B11 B10 107.9(5) . . ?
B8 B11 H11A 121.8 . . ?
B9 B11 B6 107.9(4) . . ?
B9 B11 B7 107.6(5) . . ?
B9 B11 B8 60.3(4) . . ?
B9 B11 B10 60.3(3) . . ?
B9 B11 H11A 121.5 . . ?
B10 B11 B6 59.3(3) . . ?
B10 B11 B7 107.1(4) . . ?
B10 B11 H11A 122.1 . . ?
C26 N4 C24 105.6(7) . . ?
C28 N4 C24 103.9(6) . . ?
C28 N4 C26 116.1(9) . . ?
C28 N4 C30 120.3(9) . . ?
C30 N4 C24 112.2(8) . . ?
C30 N4 C26 98.2(9) . . ?
N4 C24 H24A 109.6 . . ?
N4 C24 H24B 109.6 . . ?
N4 C24 C25 110.4(8) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 110.2 . . ?
N4 C26 H26B 110.2 . . ?
N4 C26 C27 107.5(8) . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 108.2 . . ?
N4 C28 H28B 108.2 . . ?
N4 C28 C29 116.2(10) . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 111.7 . . ?
N4 C30 H30B 111.7 . . ?
N4 C30 C31 100.4(11) . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30A 111.7 . . ?
C31 C30 H30B 111.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
S1 N1 B1 C8 99.4(5) . . . . ?
S1 N1 B1 B2 165.6(4) . . . . ?
S1 N1 B1 B5 29.2(7) . . . . ?
S1 N1 B1 B6 -48.5(7) . . . . ?
S1 N1 B1 B7 -126.3(5) . . . . ?
S1 C1 C2 C3 179.1(7) . . . . ?
S1 C1 C6 C5 178.2(8) . . . . ?
S2 N2 C9 O5 -5.5(8) . . . . ?
S2 N2 C9 C8 173.9(3) . . . . ?
S2 C10 C11 C12 174.1(8) . . . . ?
S2 C10 C15 C14 -176.5(8) . . . . ?
S3 N3 B4 C8 -117.3(4) . . . . ?
S3 N3 B4 B3 178.0(3) . . . . ?
S3 N3 B4 B5 -48.0(6) . . . . ?
S3 N3 B4 B9 109.3(5) . . . . ?
S3 N3 B4 B10 30.9(7) . . . . ?
S3 C17 C18 C19 -177.9(5) . . . . ?
S3 C17 C22 C21 178.4(6) . . . . ?
O1 S1 N1 B1 -176.8(4) . . . . ?
O1 S1 C1 C2 144.3(7) . . . . ?
O1 S1 C1 C6 -32.8(8) . . . . ?
O2 S1 N1 B1 -48.3(5) . . . . ?
O2 S1 C1 C2 17.1(8) . . . . ?
O2 S1 C1 C6 -159.9(7) . . . . ?
O3 S2 N2 C9 -57.4(6) . . . . ?
O3 S2 C10 C11 174.4(8) . . . . ?
O3 S2 C10 C15 3.9(9) . . . . ?
O4 S2 N2 C9 175.0(5) . . . . ?
O4 S2 C10 C11 -55.3(9) . . . . ?
O4 S2 C10 C15 134.2(8) . . . . ?
O6 S3 N3 B4 49.8(5) . . . . ?
O6 S3 C17 C18 6.7(5) . . . . ?
O6 S3 C17 C22 -172.4(5) . . . . ?
O7 S3 N3 B4 177.9(4) . . . . ?
O7 S3 C17 C18 -121.7(4) . . . . ?
O7 S3 C17 C22 59.2(5) . . . . ?
N1 S1 C1 C2 -101.0(7) . . . . ?
N1 S1 C1 C6 81.9(8) . . . . ?
N1 B1 B2 C8 -110.3(5) . . . . ?
N1 B1 B2 B3 -144.1(4) . . . . ?
N1 B1 B2 B7 114.7(5) . . . . ?
N1 B1 B2 B8 152.6(4) . . . . ?
N1 B1 B5 C8 105.9(5) . . . . ?
N1 B1 B5 B4 139.9(5) . . . . ?
N1 B1 B5 B6 -119.5(5) . . . . ?
N1 B1 B5 B10 -156.6(4) . . . . ?
N1 B1 B6 B5 112.5(5) . . . . ?
N1 B1 B6 B7 -110.5(6) . . . . ?
N1 B1 B6 B10 149.2(5) . . . . ?
N1 B1 B6 B11 -147.6(5) . . . . ?
N1 B1 B7 B2 -101.7(5) . . . . ?
N1 B1 B7 B6 120.5(5) . . . . ?
N1 B1 B7 B8 -140.3(5) . . . . ?
N1 B1 B7 B11 157.5(5) . . . . ?
N2 S2 C10 C11 53.4(10) . . . . ?
N2 S2 C10 C15 -117.1(7) . . . . ?
N3 S3 C17 C18 124.2(4) . . . . ?
N3 S3 C17 C22 -54.9(5) . . . . ?
N3 B4 B5 C8 -103.3(5) . . . . ?
N3 B4 B5 B1 -137.4(5) . . . . ?
N3 B4 B5 B6 158.8(4) . . . . ?
N3 B4 B5 B10 122.1(5) . . . . ?
N3 B4 B9 B3 100.0(5) . . . . ?
N3 B4 B9 B8 136.6(5) . . . . ?
N3 B4 B9 B10 -123.1(5) . . . . ?
N3 B4 B9 B11 -159.7(5) . . . . ?
N3 B4 B10 B5 -112.7(5) . . . . ?
N3 B4 B10 B6 -149.7(5) . . . . ?
N3 B4 B10 B9 110.2(6) . . . . ?
N3 B4 B10 B11 145.7(5) . . . . ?
C1 S1 N1 B1 68.2(5) . . . . ?
C1 C2 C3 C4 -4.9(16) . . . . ?
C2 C1 C6 C5 1.0(15) . . . . ?
C2 C3 C4 C5 15.6(17) . . . . ?
C2 C3 C4 C7 -174.2(11) . . . . ?
C3 C4 C5 C6 -17.9(17) . . . . ?
C4 C5 C6 C1 9.6(16) . . . . ?
C6 C1 C2 C3 -3.9(14) . . . . ?
C7 C4 C5 C6 171.7(10) . . . . ?
C8 B1 B2 B3 -33.8(4) . . . . ?
C8 B1 B2 B7 -135.0(4) . . . . ?
C8 B1 B2 B8 -97.0(4) . . . . ?
C8 B1 B5 B4 34.0(4) . . . . ?
C8 B1 B5 B6 134.6(4) . . . . ?
C8 B1 B5 B10 97.6(4) . . . . ?
C8 B1 B6 B5 -38.8(3) . . . . ?
C8 B1 B6 B7 98.1(4) . . . . ?
C8 B1 B6 B10 -2.2(5) . . . . ?
C8 B1 B6 B11 61.1(4) . . . . ?
C8 B1 B7 B2 38.3(3) . . . . ?
C8 B1 B7 B6 -99.5(4) . . . . ?
C8 B1 B7 B8 -0.2(6) . . . . ?
C8 B1 B7 B11 -62.5(5) . . . . ?
C8 B2 B3 B4 -34.4(4) . . . . ?
C8 B2 B3 B8 -134.7(5) . . . . ?
C8 B2 B3 B9 -98.2(4) . . . . ?
C8 B2 B7 B1 -39.2(3) . . . . ?
C8 B2 B7 B6 -1.5(5) . . . . ?
C8 B2 B7 B8 98.2(4) . . . . ?
C8 B2 B7 B11 61.7(5) . . . . ?
C8 B2 B8 B3 38.7(4) . . . . ?
C8 B2 B8 B7 -99.9(4) . . . . ?
C8 B2 B8 B9 1.9(6) . . . . ?
C8 B2 B8 B11 -61.7(5) . . . . ?
C8 B3 B4 N3 109.1(4) . . . . ?
C8 B3 B4 B5 -33.6(4) . . . . ?
C8 B3 B4 B9 -134.5(4) . . . . ?
C8 B3 B4 B10 -96.0(4) . . . . ?
C8 B3 B8 B2 -39.5(4) . . . . ?
C8 B3 B8 B7 -2.8(6) . . . . ?
C8 B3 B8 B9 99.7(4) . . . . ?
C8 B3 B8 B11 62.6(5) . . . . ?
C8 B3 B9 B4 40.1(3) . . . . ?
C8 B3 B9 B8 -99.2(4) . . . . ?
C8 B3 B9 B10 1.9(5) . . . . ?
C8 B3 B9 B11 -62.2(5) . . . . ?
C8 B4 B5 B1 -34.1(4) . . . . ?
C8 B4 B5 B6 -97.9(4) . . . . ?
C8 B4 B5 B10 -134.6(4) . . . . ?
C8 B4 B9 B3 -38.5(3) . . . . ?
C8 B4 B9 B8 -1.9(5) . . . . ?
C8 B4 B9 B10 98.4(4) . . . . ?
C8 B4 B9 B11 61.8(5) . . . . ?
C8 B4 B10 B5 38.6(3) . . . . ?
C8 B4 B10 B6 1.6(5) . . . . ?
C8 B4 B10 B9 -98.5(4) . . . . ?
C8 B4 B10 B11 -63.0(4) . . . . ?
C8 B5 B6 B1 39.7(3) . . . . ?
C8 B5 B6 B7 1.9(5) . . . . ?
C8 B5 B6 B10 -99.1(4) . . . . ?
C8 B5 B6 B11 -61.3(5) . . . . ?
C8 B5 B10 B4 -39.6(3) . . . . ?
C8 B5 B10 B6 99.6(4) . . . . ?
C8 B5 B10 B9 -1.4(5) . . . . ?
C8 B5 B10 B11 61.1(5) . . . . ?
C9 C8 B1 N1 -3.6(6) . . . . ?
C9 C8 B1 B2 -106.6(5) . . . . ?
C9 C8 B1 B5 111.7(5) . . . . ?
C9 C8 B1 B6 151.3(4) . . . . ?
C9 C8 B1 B7 -145.3(4) . . . . ?
C9 C8 B2 B1 111.0(4) . . . . ?
C9 C8 B2 B3 -107.6(5) . . . . ?
C9 C8 B2 B7 150.4(4) . . . . ?
C9 C8 B2 B8 -147.1(5) . . . . ?
C9 C8 B3 B2 107.7(4) . . . . ?
C9 C8 B3 B4 -110.1(4) . . . . ?
C9 C8 B3 B8 147.5(4) . . . . ?
C9 C8 B3 B9 -150.1(4) . . . . ?
C9 C8 B4 N3 4.9(6) . . . . ?
C9 C8 B4 B3 106.6(5) . . . . ?
C9 C8 B4 B5 -112.0(4) . . . . ?
C9 C8 B4 B9 146.3(4) . . . . ?
C9 C8 B4 B10 -151.3(4) . . . . ?
C9 C8 B5 B1 -109.2(4) . . . . ?
C9 C8 B5 B4 108.6(4) . . . . ?
C9 C8 B5 B6 -149.0(4) . . . . ?
C9 C8 B5 B10 148.2(4) . . . . ?
C10 S2 N2 C9 61.2(6) . . . . ?
C10 C11 C12 C13 13.8(16) . . . . ?
C11 C10 C15 C14 13.4(15) . . . . ?
C11 C12 C13 C14 -10.1(15) . . . . ?
C11 C12 C13 C16 176.2(10) . . . . ?
C12 C13 C14 C15 8.0(17) . . . . ?
C13 C14 C15 C10 -9.1(16) . . . . ?
C15 C10 C11 C12 -16.1(16) . . . . ?
C16 C13 C14 C15 -178.2(11) . . . . ?
C17 S3 N3 B4 -66.9(4) . . . . ?
C17 C18 C19 C20 0.6(10) . . . . ?
C18 C17 C22 C21 -0.7(10) . . . . ?
C18 C19 C20 C21 -3.1(11) . . . . ?
C18 C19 C20 C23 177.5(7) . . . . ?
C19 C20 C21 C22 3.6(12) . . . . ?
C20 C21 C22 C17 -1.7(12) . . . . ?
C22 C17 C18 C19 1.3(9) . . . . ?
C23 C20 C21 C22 -177.0(8) . . . . ?
B1 C8 C9 O5 112.9(6) . . . . ?
B1 C8 C9 N2 -66.6(6) . . . . ?
B1 C8 B2 B3 141.5(4) . . . . ?
B1 C8 B2 B7 39.5(4) . . . . ?
B1 C8 B2 B8 102.0(5) . . . . ?
B1 C8 B3 B2 -37.1(4) . . . . ?
B1 C8 B3 B4 105.2(4) . . . . ?
B1 C8 B3 B8 2.8(5) . . . . ?
B1 C8 B3 B9 65.2(5) . . . . ?
B1 C8 B4 N3 153.0(4) . . . . ?
B1 C8 B4 B3 -105.2(4) . . . . ?
B1 C8 B4 B5 36.1(4) . . . . ?
B1 C8 B4 B9 -65.6(5) . . . . ?
B1 C8 B4 B10 -3.1(5) . . . . ?
B1 C8 B5 B4 -142.2(4) . . . . ?
B1 C8 B5 B6 -39.8(3) . . . . ?
B1 C8 B5 B10 -102.6(4) . . . . ?
B1 B2 B3 C8 34.3(4) . . . . ?
B1 B2 B3 B4 -0.1(6) . . . . ?
B1 B2 B3 B8 -100.5(5) . . . . ?
B1 B2 B3 B9 -63.9(5) . . . . ?
B1 B2 B7 B6 37.7(4) . . . . ?
B1 B2 B7 B8 137.4(4) . . . . ?
B1 B2 B7 B11 100.9(4) . . . . ?
B1 B2 B8 B3 100.7(4) . . . . ?
B1 B2 B8 B7 -37.9(4) . . . . ?
B1 B2 B8 B9 63.9(6) . . . . ?
B1 B2 B8 B11 0.3(5) . . . . ?
B1 B5 B6 B7 -37.8(4) . . . . ?
B1 B5 B6 B10 -138.7(4) . . . . ?
B1 B5 B6 B11 -100.9(5) . . . . ?
B1 B5 B10 B4 -102.2(4) . . . . ?
B1 B5 B10 B6 37.0(4) . . . . ?
B1 B5 B10 B9 -64.0(5) . . . . ?
B1 B5 B10 B11 -1.6(5) . . . . ?
B1 B6 B7 B2 -38.3(4) . . . . ?
B1 B6 B7 B8 -102.2(5) . . . . ?
B1 B6 B7 B11 -138.5(4) . . . . ?
B1 B6 B10 B4 0.4(5) . . . . ?
B1 B6 B10 B5 -36.9(4) . . . . ?
B1 B6 B10 B9 64.0(5) . . . . ?
B1 B6 B10 B11 100.5(5) . . . . ?
B1 B6 B11 B7 36.7(4) . . . . ?
B1 B6 B11 B8 -0.1(5) . . . . ?
B1 B6 B11 B9 -63.7(5) . . . . ?
B1 B6 B11 B10 -100.8(4) . . . . ?
B1 B7 B8 B2 38.8(4) . . . . ?
B1 B7 B8 B3 1.9(6) . . . . ?
B1 B7 B8 B9 -62.0(6) . . . . ?
B1 B7 B8 B11 -99.8(5) . . . . ?
B1 B7 B11 B6 -36.8(4) . . . . ?
B1 B7 B11 B8 101.7(5) . . . . ?
B1 B7 B11 B9 64.1(6) . . . . ?
B1 B7 B11 B10 0.6(6) . . . . ?
B2 C8 C9 O5 41.0(7) . . . . ?
B2 C8 C9 N2 -138.4(4) . . . . ?
B2 C8 B1 N1 103.1(5) . . . . ?
B2 C8 B1 B5 -141.7(4) . . . . ?
B2 C8 B1 B6 -102.1(4) . . . . ?
B2 C8 B1 B7 -38.6(4) . . . . ?
B2 C8 B3 B4 142.2(4) . . . . ?
B2 C8 B3 B8 39.9(4) . . . . ?
B2 C8 B3 B9 102.2(4) . . . . ?
B2 C8 B4 N3 -138.1(4) . . . . ?
B2 C8 B4 B3 -36.3(4) . . . . ?
B2 C8 B4 B5 105.0(4) . . . . ?
B2 C8 B4 B9 3.3(5) . . . . ?
B2 C8 B4 B10 65.7(5) . . . . ?
B2 C8 B5 B1 36.8(4) . . . . ?
B2 C8 B5 B4 -105.5(4) . . . . ?
B2 C8 B5 B6 -3.1(5) . . . . ?
B2 C8 B5 B10 -65.8(4) . . . . ?
B2 B1 B5 C8 -33.4(4) . . . . ?
B2 B1 B5 B4 0.6(5) . . . . ?
B2 B1 B5 B6 101.2(4) . . . . ?
B2 B1 B5 B10 64.1(5) . . . . ?
B2 B1 B6 B5 -99.7(4) . . . . ?
B2 B1 B6 B7 37.3(4) . . . . ?
B2 B1 B6 B10 -63.0(5) . . . . ?
B2 B1 B6 B11 0.2(5) . . . . ?
B2 B1 B7 B6 -137.7(4) . . . . ?
B2 B1 B7 B8 -38.5(4) . . . . ?
B2 B1 B7 B11 -100.8(5) . . . . ?
B2 B3 B4 N3 143.2(4) . . . . ?
B2 B3 B4 C8 34.1(4) . . . . ?
B2 B3 B4 B5 0.5(5) . . . . ?
B2 B3 B4 B9 -100.4(5) . . . . ?
B2 B3 B4 B10 -61.9(5) . . . . ?
B2 B3 B8 B7 36.7(4) . . . . ?
B2 B3 B8 B9 139.1(4) . . . . ?
B2 B3 B8 B11 102.1(5) . . . . ?
B2 B3 B9 B4 102.6(4) . . . . ?
B2 B3 B9 B8 -36.7(4) . . . . ?
B2 B3 B9 B10 64.4(5) . . . . ?
B2 B3 B9 B11 0.3(5) . . . . ?
B2 B7 B8 B3 -36.9(4) . . . . ?
B2 B7 B8 B9 -100.7(5) . . . . ?
B2 B7 B8 B11 -138.5(4) . . . . ?
B2 B7 B11 B6 -101.3(4) . . . . ?
B2 B7 B11 B8 37.2(4) . . . . ?
B2 B7 B11 B9 -0.4(6) . . . . ?
B2 B7 B11 B10 -63.8(6) . . . . ?
B2 B8 B9 B3 36.6(4) . . . . ?
B2 B8 B9 B4 0.1(7) . . . . ?
B2 B8 B9 B10 -63.3(6) . . . . ?
B2 B8 B9 B11 -101.9(5) . . . . ?
B2 B8 B11 B6 -0.1(6) . . . . ?
B2 B8 B11 B7 -37.1(4) . . . . ?
B2 B8 B11 B9 100.8(5) . . . . ?
B2 B8 B11 B10 62.5(5) . . . . ?
B3 C8 C9 O5 -29.7(7) . . . . ?
B3 C8 C9 N2 150.9(4) . . . . ?
B3 C8 B1 N1 140.1(4) . . . . ?
B3 C8 B1 B2 37.0(4) . . . . ?
B3 C8 B1 B5 -104.7(4) . . . . ?
B3 C8 B1 B6 -65.1(5) . . . . ?
B3 C8 B1 B7 -1.6(5) . . . . ?
B3 C8 B2 B1 -141.5(4) . . . . ?
B3 C8 B2 B7 -102.0(4) . . . . ?
B3 C8 B2 B8 -39.5(4) . . . . ?
B3 C8 B4 N3 -101.8(5) . . . . ?
B3 C8 B4 B5 141.3(4) . . . . ?
B3 C8 B4 B9 39.6(4) . . . . ?
B3 C8 B4 B10 102.1(4) . . . . ?
B3 C8 B5 B1 105.3(4) . . . . ?
B3 C8 B5 B4 -36.9(4) . . . . ?
B3 C8 B5 B6 65.5(4) . . . . ?
B3 C8 B5 B10 2.8(5) . . . . ?
B3 B2 B7 B1 -100.3(4) . . . . ?
B3 B2 B7 B6 -62.7(5) . . . . ?
B3 B2 B7 B8 37.1(4) . . . . ?
B3 B2 B7 B11 0.6(5) . . . . ?
B3 B2 B8 B7 -138.6(4) . . . . ?
B3 B2 B8 B9 -36.8(4) . . . . ?
B3 B2 B8 B11 -100.4(4) . . . . ?
B3 B4 B5 C8 33.4(4) . . . . ?
B3 B4 B5 B1 -0.7(5) . . . . ?
B3 B4 B5 B6 -64.5(5) . . . . ?
B3 B4 B5 B10 -101.2(4) . . . . ?
B3 B4 B9 B8 36.6(4) . . . . ?
B3 B4 B9 B10 136.9(4) . . . . ?
B3 B4 B9 B11 100.3(5) . . . . ?
B3 B4 B10 B5 98.8(4) . . . . ?
B3 B4 B10 B6 61.8(5) . . . . ?
B3 B4 B10 B9 -38.4(4) . . . . ?
B3 B4 B10 B11 -2.8(5) . . . . ?
B3 B8 B9 B4 -36.6(4) . . . . ?
B3 B8 B9 B10 -99.9(4) . . . . ?
B3 B8 B9 B11 -138.5(5) . . . . ?
B3 B8 B11 B6 -63.7(5) . . . . ?
B3 B8 B11 B7 -100.7(5) . . . . ?
B3 B8 B11 B9 37.3(4) . . . . ?
B3 B8 B11 B10 -1.1(6) . . . . ?
B3 B9 B10 B4 38.3(4) . . . . ?
B3 B9 B10 B5 -0.3(5) . . . . ?
B3 B9 B10 B6 -64.2(5) . . . . ?
B3 B9 B10 B11 -101.5(5) . . . . ?
B3 B9 B11 B6 63.4(6) . . . . ?
B3 B9 B11 B7 0.0(6) . . . . ?
B3 B9 B11 B8 -37.1(4) . . . . ?
B3 B9 B11 B10 100.0(4) . . . . ?
B4 C8 C9 O5 -100.9(6) . . . . ?
B4 C8 C9 N2 79.7(5) . . . . ?
B4 C8 B1 N1 -151.5(4) . . . . ?
B4 C8 B1 B2 105.4(4) . . . . ?
B4 C8 B1 B5 -36.3(4) . . . . ?
B4 C8 B1 B6 3.4(5) . . . . ?
B4 C8 B1 B7 66.8(5) . . . . ?
B4 C8 B2 B1 -105.2(4) . . . . ?
B4 C8 B2 B3 36.2(4) . . . . ?
B4 C8 B2 B7 -65.7(5) . . . . ?
B4 C8 B2 B8 -3.3(6) . . . . ?
B4 C8 B3 B2 -142.2(4) . . . . ?
B4 C8 B3 B8 -102.4(5) . . . . ?
B4 C8 B3 B9 -40.0(3) . . . . ?
B4 C8 B5 B1 142.2(4) . . . . ?
B4 C8 B5 B6 102.4(4) . . . . ?
B4 C8 B5 B10 39.7(3) . . . . ?
B4 B3 B8 B2 -102.7(4) . . . . ?
B4 B3 B8 B7 -66.0(5) . . . . ?
B4 B3 B8 B9 36.4(4) . . . . ?
B4 B3 B8 B11 -0.6(6) . . . . ?
B4 B3 B9 B8 -139.3(4) . . . . ?
B4 B3 B9 B10 -38.2(4) . . . . ?
B4 B3 B9 B11 -102.3(5) . . . . ?
B4 B5 B6 B1 102.2(4) . . . . ?
B4 B5 B6 B7 64.4(5) . . . . ?
B4 B5 B6 B10 -36.5(4) . . . . ?
B4 B5 B6 B11 1.3(5) . . . . ?
B4 B5 B10 B6 139.2(4) . . . . ?
B4 B5 B10 B9 38.2(4) . . . . ?
B4 B5 B10 B11 100.6(5) . . . . ?
B4 B9 B10 B5 -38.6(3) . . . . ?
B4 B9 B10 B6 -102.4(4) . . . . ?
B4 B9 B10 B11 -139.8(4) . . . . ?
B4 B9 B11 B6 -0.4(6) . . . . ?
B4 B9 B11 B7 -63.7(6) . . . . ?
B4 B9 B11 B8 -100.9(5) . . . . ?
B4 B9 B11 B10 36.3(4) . . . . ?
B4 B10 B11 B6 102.7(4) . . . . ?
B4 B10 B11 B7 64.9(5) . . . . ?
B4 B10 B11 B8 2.4(5) . . . . ?
B4 B10 B11 B9 -36.0(4) . . . . ?
B5 C8 C9 O5 -174.1(5) . . . . ?
B5 C8 C9 N2 6.5(6) . . . . ?
B5 C8 B1 N1 -115.2(5) . . . . ?
B5 C8 B1 B2 141.7(4) . . . . ?
B5 C8 B1 B6 39.6(4) . . . . ?
B5 C8 B1 B7 103.1(4) . . . . ?
B5 C8 B2 B1 -36.6(4) . . . . ?
B5 C8 B2 B3 104.9(4) . . . . ?
B5 C8 B2 B7 2.9(5) . . . . ?
B5 C8 B2 B8 65.4(5) . . . . ?
B5 C8 B3 B2 -105.2(4) . . . . ?
B5 C8 B3 B4 37.0(4) . . . . ?
B5 C8 B3 B8 -65.4(5) . . . . ?
B5 C8 B3 B9 -3.0(5) . . . . ?
B5 C8 B4 N3 116.9(4) . . . . ?
B5 C8 B4 B3 -141.3(4) . . . . ?
B5 C8 B4 B9 -101.7(4) . . . . ?
B5 C8 B4 B10 -39.3(3) . . . . ?
B5 B1 B2 C8 33.5(4) . . . . ?
B5 B1 B2 B3 -0.3(6) . . . . ?
B5 B1 B2 B7 -101.5(4) . . . . ?
B5 B1 B2 B8 -63.5(5) . . . . ?
B5 B1 B6 B7 136.9(4) . . . . ?
B5 B1 B6 B10 36.7(4) . . . . ?
B5 B1 B6 B11 99.9(4) . . . . ?
B5 B1 B7 B2 99.2(4) . . . . ?
B5 B1 B7 B6 -38.5(4) . . . . ?
B5 B1 B7 B8 60.7(6) . . . . ?
B5 B1 B7 B11 -1.6(6) . . . . ?
B5 B4 B9 B3 -99.1(4) . . . . ?
B5 B4 B9 B8 -62.5(5) . . . . ?
B5 B4 B9 B10 37.8(3) . . . . ?
B5 B4 B9 B11 1.2(6) . . . . ?
B5 B4 B10 B6 -37.0(4) . . . . ?
B5 B4 B10 B9 -137.2(4) . . . . ?
B5 B4 B10 B11 -101.6(4) . . . . ?
B5 B6 B7 B1 38.1(4) . . . . ?
B5 B6 B7 B2 -0.2(5) . . . . ?
B5 B6 B7 B8 -64.1(5) . . . . ?
B5 B6 B7 B11 -100.4(4) . . . . ?
B5 B6 B10 B4 37.2(4) . . . . ?
B5 B6 B10 B9 100.8(4) . . . . ?
B5 B6 B10 B11 137.4(5) . . . . ?
B5 B6 B11 B7 99.8(4) . . . . ?
B5 B6 B11 B8 63.1(5) . . . . ?
B5 B6 B11 B9 -0.6(6) . . . . ?
B5 B6 B11 B10 -37.6(4) . . . . ?
B5 B10 B11 B6 38.3(4) . . . . ?
B5 B10 B11 B7 0.6(6) . . . . ?
B5 B10 B11 B8 -62.0(5) . . . . ?
B5 B10 B11 B9 -100.3(4) . . . . ?
B6 B1 B2 C8 96.7(4) . . . . ?
B6 B1 B2 B3 62.9(5) . . . . ?
B6 B1 B2 B7 -38.3(4) . . . . ?
B6 B1 B2 B8 -0.3(5) . . . . ?
B6 B1 B5 C8 -134.6(4) . . . . ?
B6 B1 B5 B4 -100.6(4) . . . . ?
B6 B1 B5 B10 -37.1(4) . . . . ?
B6 B1 B7 B2 137.7(4) . . . . ?
B6 B1 B7 B8 99.2(5) . . . . ?
B6 B1 B7 B11 36.9(4) . . . . ?
B6 B5 B10 B4 -139.2(4) . . . . ?
B6 B5 B10 B9 -101.0(4) . . . . ?
B6 B5 B10 B11 -38.6(4) . . . . ?
B6 B7 B8 B2 101.7(5) . . . . ?
B6 B7 B8 B3 64.8(6) . . . . ?
B6 B7 B8 B9 1.0(7) . . . . ?
B6 B7 B8 B11 -36.8(4) . . . . ?
B6 B7 B11 B8 138.5(5) . . . . ?
B6 B7 B11 B9 100.9(5) . . . . ?
B6 B7 B11 B10 37.5(4) . . . . ?
B6 B10 B11 B7 -37.8(4) . . . . ?
B6 B10 B11 B8 -100.3(5) . . . . ?
B6 B10 B11 B9 -138.7(5) . . . . ?
B7 B1 B2 C8 135.0(4) . . . . ?
B7 B1 B2 B3 101.2(5) . . . . ?
B7 B1 B2 B8 38.0(4) . . . . ?
B7 B1 B5 C8 -95.6(4) . . . . ?
B7 B1 B5 B4 -61.5(5) . . . . ?
B7 B1 B5 B6 39.1(4) . . . . ?
B7 B1 B5 B10 2.0(5) . . . . ?
B7 B1 B6 B5 -136.9(4) . . . . ?
B7 B1 B6 B10 -100.3(5) . . . . ?
B7 B1 B6 B11 -37.1(4) . . . . ?
B7 B2 B3 C8 97.6(4) . . . . ?
B7 B2 B3 B4 63.2(5) . . . . ?
B7 B2 B3 B8 -37.1(4) . . . . ?
B7 B2 B3 B9 -0.6(5) . . . . ?
B7 B2 B8 B3 138.6(4) . . . . ?
B7 B2 B8 B9 101.8(5) . . . . ?
B7 B2 B8 B11 38.2(4) . . . . ?
B7 B6 B10 B4 -62.2(5) . . . . ?
B7 B6 B10 B5 -99.4(4) . . . . ?
B7 B6 B10 B9 1.5(5) . . . . ?
B7 B6 B10 B11 38.0(4) . . . . ?
B7 B6 B11 B8 -36.7(4) . . . . ?
B7 B6 B11 B9 -100.4(5) . . . . ?
B7 B6 B11 B10 -137.4(5) . . . . ?
B7 B8 B9 B3 99.8(5) . . . . ?
B7 B8 B9 B4 63.2(6) . . . . ?
B7 B8 B9 B10 -0.1(7) . . . . ?
B7 B8 B9 B11 -38.7(5) . . . . ?
B7 B8 B11 B6 37.0(4) . . . . ?
B7 B8 B11 B9 138.0(5) . . . . ?
B7 B8 B11 B10 99.6(5) . . . . ?
B8 B2 B3 C8 134.7(5) . . . . ?
B8 B2 B3 B4 100.3(5) . . . . ?
B8 B2 B3 B9 36.5(4) . . . . ?
B8 B2 B7 B1 -137.4(4) . . . . ?
B8 B2 B7 B6 -99.7(5) . . . . ?
B8 B2 B7 B11 -36.5(4) . . . . ?
B8 B3 B4 N3 -152.8(4) . . . . ?
B8 B3 B4 C8 98.1(4) . . . . ?
B8 B3 B4 B5 64.6(5) . . . . ?
B8 B3 B4 B9 -36.4(4) . . . . ?
B8 B3 B4 B10 2.1(5) . . . . ?
B8 B3 B9 B4 139.3(4) . . . . ?
B8 B3 B9 B10 101.2(5) . . . . ?
B8 B3 B9 B11 37.1(4) . . . . ?
B8 B7 B11 B6 -138.5(5) . . . . ?
B8 B7 B11 B9 -37.6(4) . . . . ?
B8 B7 B11 B10 -101.1(5) . . . . ?
B8 B9 B10 B4 101.6(5) . . . . ?
B8 B9 B10 B5 62.9(5) . . . . ?
B8 B9 B10 B6 -0.9(6) . . . . ?
B8 B9 B10 B11 -38.2(5) . . . . ?
B8 B9 B11 B6 100.5(5) . . . . ?
B8 B9 B11 B7 37.2(4) . . . . ?
B8 B9 B11 B10 137.1(5) . . . . ?
B9 B3 B4 N3 -116.4(5) . . . . ?
B9 B3 B4 C8 134.5(4) . . . . ?
B9 B3 B4 B5 100.9(4) . . . . ?
B9 B3 B4 B10 38.5(4) . . . . ?
B9 B3 B8 B2 -139.1(4) . . . . ?
B9 B3 B8 B7 -102.5(5) . . . . ?
B9 B3 B8 B11 -37.1(4) . . . . ?
B9 B4 B5 C8 96.4(4) . . . . ?
B9 B4 B5 B1 62.3(5) . . . . ?
B9 B4 B5 B6 -1.5(5) . . . . ?
B9 B4 B5 B10 -38.2(4) . . . . ?
B9 B4 B10 B5 137.2(4) . . . . ?
B9 B4 B10 B6 100.1(5) . . . . ?
B9 B4 B10 B11 35.6(4) . . . . ?
B9 B8 B11 B6 -101.0(5) . . . . ?
B9 B8 B11 B7 -138.0(5) . . . . ?
B9 B8 B11 B10 -38.4(4) . . . . ?
B9 B10 B11 B6 138.7(5) . . . . ?
B9 B10 B11 B7 100.9(5) . . . . ?
B9 B10 B11 B8 38.4(4) . . . . ?
B10 B4 B5 C8 134.6(4) . . . . ?
B10 B4 B5 B1 100.5(4) . . . . ?
B10 B4 B5 B6 36.7(4) . . . . ?
B10 B4 B9 B3 -136.9(4) . . . . ?
B10 B4 B9 B8 -100.4(5) . . . . ?
B10 B4 B9 B11 -36.7(4) . . . . ?
B10 B5 B6 B1 138.7(4) . . . . ?
B10 B5 B6 B7 101.0(4) . . . . ?
B10 B5 B6 B11 37.8(4) . . . . ?
B10 B6 B7 B1 100.7(4) . . . . ?
B10 B6 B7 B2 62.3(5) . . . . ?
B10 B6 B7 B8 -1.5(6) . . . . ?
B10 B6 B7 B11 -37.9(4) . . . . ?
B10 B6 B11 B7 137.4(5) . . . . ?
B10 B6 B11 B8 100.7(5) . . . . ?
B10 B6 B11 B9 37.0(4) . . . . ?
B10 B9 B11 B6 -36.6(4) . . . . ?
B10 B9 B11 B7 -100.0(5) . . . . ?
B10 B9 B11 B8 -137.1(5) . . . . ?
B11 B6 B7 B1 138.5(4) . . . . ?
B11 B6 B7 B2 100.2(5) . . . . ?
B11 B6 B7 B8 36.4(5) . . . . ?
B11 B6 B10 B4 -100.1(5) . . . . ?
B11 B6 B10 B5 -137.4(5) . . . . ?
B11 B6 B10 B9 -36.5(4) . . . . ?
B11 B7 B8 B2 138.5(4) . . . . ?
B11 B7 B8 B3 101.6(5) . . . . ?
B11 B7 B8 B9 37.8(5) . . . . ?
B11 B8 B9 B3 138.5(5) . . . . ?
B11 B8 B9 B4 101.9(5) . . . . ?
B11 B8 B9 B10 38.6(4) . . . . ?
B11 B9 B10 B4 139.8(4) . . . . ?
B11 B9 B10 B5 101.1(4) . . . . ?
B11 B9 B10 B6 37.3(4) . . . . ?
C24 N4 C26 C27 -61.9(12) . . . . ?
C24 N4 C28 C29 179.4(11) . . . . ?
C24 N4 C30 C31 68.4(10) . . . . ?
C26 N4 C24 C25 -58.0(13) . . . . ?
C26 N4 C28 C29 64.0(13) . . . . ?
C26 N4 C30 C31 179.0(9) . . . . ?
C28 N4 C24 C25 179.3(11) . . . . ?
C28 N4 C26 C27 52.6(11) . . . . ?
C28 N4 C30 C31 -54.2(11) . . . . ?
C30 N4 C24 C25 47.9(14) . . . . ?
C30 N4 C26 C27 -177.8(10) . . . . ?
C30 N4 C28 C29 -54.0(14) . . . . ?

####################################################################### 
# 
# 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_140926_yjs_0051
_database_code_depnum_ccdc_archive 'CCDC 1433746'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2014-09-28
_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         'C38 H49 B11 N O, C8 H20 N'
_chemical_formula_sum            'C46 H69 B11 N2 O'
_chemical_formula_weight         784.94
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 Na1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   18.6641(7)
_cell_length_b                   12.5049(5)
_cell_length_c                   20.3898(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4758.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8225
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1760
_cell_measurement_theta_min      2.8952
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71269
_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            colorless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28820
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.90
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0340264000
_diffrn_orient_matrix_UB_12      0.0120167000
_diffrn_orient_matrix_UB_13      -0.0136388000
_diffrn_orient_matrix_UB_21      -0.0068083000
_diffrn_orient_matrix_UB_22      0.0553894000
_diffrn_orient_matrix_UB_23      0.0041119000
_diffrn_orient_matrix_UB_31      0.0154769000
_diffrn_orient_matrix_UB_32      -0.0020425000
_diffrn_orient_matrix_UB_33      0.0317488000
_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                3198
_reflns_number_total             4482
_reflns_odcompleteness_completeness 99.72
_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         0.334
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.018
_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)+(0.1116P)²+0.3729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1824
_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) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B),
 C15(H15A,H15B), C16(H16A,H16B), C31(H31A,H31B), C32(H32A,H32B), C39(H39A,H39B),
  C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10A), C11(H11A), C12(H12), C13(H13), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11)
;
_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
O1 O 0.18552(13) 0.5436(2) 0.35311(16) 0.0565(8) Uani 1 d . . .
N1 N 0.20308(17) 0.6122(3) 0.25454(18) 0.0499(8) Uani 1 d . . .
C1 C 0.2742(2) 0.5604(4) 0.2550(3) 0.0601(11) Uani 1 d . . .
H1A H 0.2694 0.4833 0.2574 0.072 Uiso 1 calc . . R
H1B H 0.3022 0.5847 0.2922 0.072 Uiso 1 calc . . R
C2 C 0.3091(2) 0.5936(5) 0.1911(3) 0.0738(14) Uani 1 d . . .
H2A H 0.2995 0.5422 0.1566 0.089 Uiso 1 calc . . R
H2B H 0.3604 0.6017 0.1961 0.089 Uiso 1 calc . . R
C3 C 0.2733(3) 0.7000(5) 0.1770(3) 0.0787(16) Uani 1 d . . .
H3A H 0.2944 0.7567 0.2031 0.094 Uiso 1 calc . . R
H3B H 0.2773 0.7184 0.1309 0.094 Uiso 1 calc . . R
C4 C 0.1967(2) 0.6810(4) 0.1960(2) 0.0613(11) Uani 1 d . . .
H4A H 0.1727 0.7477 0.2065 0.074 Uiso 1 calc . . R
H4B H 0.1707 0.6451 0.1613 0.074 Uiso 1 calc . . R
C5 C 0.16187(19) 0.5985(3) 0.3083(2) 0.0433(9) Uani 1 d . . .
C6 C 0.08686(19) 0.6457(3) 0.3158(2) 0.0437(9) Uani 1 d . . .
C7 C 0.0588(2) 0.4798(3) 0.4168(2) 0.0542(10) Uani 1 d . . .
H7A H 0.0885 0.4350 0.3891 0.065 Uiso 1 calc . . R
H7B H 0.0883 0.5044 0.4529 0.065 Uiso 1 calc . . R
C8 C -0.0024(3) 0.4113(4) 0.4447(3) 0.0671(13) Uani 1 d . . .
H8A H -0.0301 0.4538 0.4755 0.081 Uiso 1 calc . . R
H8B H -0.0341 0.3900 0.4093 0.081 Uiso 1 calc . . R
C9 C 0.0250(2) 0.3139(4) 0.4786(2) 0.0598(12) Uani 1 d . . .
C10 C 0.0227(3) 0.3003(5) 0.5459(3) 0.0788(15) Uani 1 d . . .
H10A H 0.0022 0.3534 0.5717 0.095 Uiso 1 calc . . R
C11 C 0.0500(4) 0.2100(5) 0.5760(3) 0.0878(17) Uani 1 d . . .
H11A H 0.0476 0.2029 0.6213 0.105 Uiso 1 calc . . R
C12 C 0.0806(3) 0.1318(5) 0.5391(3) 0.0848(17) Uani 1 d . . .
H12 H 0.0998 0.0714 0.5590 0.102 Uiso 1 calc . . R
C13 C 0.0826(4) 0.1426(4) 0.4735(3) 0.0887(18) Uani 1 d . . .
H13 H 0.1024 0.0883 0.4480 0.106 Uiso 1 calc . . R
C14 C 0.0560(3) 0.2324(4) 0.4437(3) 0.0759(15) Uani 1 d . . .
H14 H 0.0591 0.2383 0.3983 0.091 Uiso 1 calc . . R
C15 C 0.0288(2) 0.4576(4) 0.2532(3) 0.0584(11) Uani 1 d . . .
H15A H 0.0737 0.4621 0.2294 0.070 Uiso 1 calc . . R
H15B H 0.0342 0.4027 0.2865 0.070 Uiso 1 calc . . R
C16 C -0.0301(3) 0.4233(4) 0.2056(3) 0.0691(13) Uani 1 d . . .
H16A H -0.0763 0.4366 0.2257 0.083 Uiso 1 calc . . R
H16B H -0.0270 0.4670 0.1664 0.083 Uiso 1 calc . . R
C17 C -0.0258(2) 0.3086(4) 0.1865(3) 0.0605(12) Uani 1 d . . .
C18 C -0.0474(3) 0.2287(4) 0.2290(3) 0.0675(13) Uani 1 d . . .
H18 H -0.0661 0.2476 0.2697 0.081 Uiso 1 calc . . R
C19 C -0.0421(3) 0.1232(5) 0.2134(4) 0.0860(18) Uani 1 d . . .
H19 H -0.0573 0.0721 0.2435 0.103 Uiso 1 calc . . R
C20 C -0.0159(4) 0.0917(6) 0.1561(5) 0.104(3) Uani 1 d . . .
H20 H -0.0124 0.0192 0.1464 0.125 Uiso 1 calc . . R
C21 C 0.0059(3) 0.1663(8) 0.1116(4) 0.106(3) Uani 1 d . . .
H21 H 0.0241 0.1442 0.0713 0.127 Uiso 1 calc . . R
C22 C 0.0014(3) 0.2771(6) 0.1259(3) 0.0837(17) Uani 1 d . . .
H22 H 0.0163 0.3277 0.0954 0.100 Uiso 1 calc . . R
C23 C 0.1343(2) 0.8655(3) 0.3020(2) 0.0529(10) Uani 1 d . . .
H23 H 0.1815 0.8420 0.3051 0.064 Uiso 1 calc . . R
C24 C 0.1227(2) 0.9672(3) 0.2901(3) 0.0614(12) Uani 1 d . . .
H24 H 0.0758 0.9848 0.2793 0.074 Uiso 1 calc . . R
C25 C 0.1730(2) 1.0570(3) 0.2913(2) 0.0536(10) Uani 1 d . . .
C26 C 0.1482(3) 1.1602(4) 0.2812(3) 0.0647(12) Uani 1 d . . .
H26 H 0.1000 1.1708 0.2716 0.078 Uiso 1 calc . . R
C27 C 0.1933(3) 1.2476(4) 0.2851(3) 0.0736(14) Uani 1 d . . .
H27 H 0.1753 1.3161 0.2786 0.088 Uiso 1 calc . . R
C28 C 0.2634(3) 1.2331(4) 0.2985(3) 0.0782(15) Uani 1 d . . .
H28 H 0.2939 1.2918 0.3011 0.094 Uiso 1 calc . . R
C29 C 0.2900(3) 1.1321(4) 0.3084(3) 0.0796(16) Uani 1 d . . .
H29 H 0.3383 1.1229 0.3180 0.096 Uiso 1 calc . . R
C30 C 0.2458(2) 1.0447(4) 0.3043(3) 0.0668(13) Uani 1 d . . .
H30 H 0.2647 0.9766 0.3102 0.080 Uiso 1 calc . . R
C31 C 0.1327(2) 0.7337(3) 0.4408(2) 0.0536(10) Uani 1 d . . .
H31A H 0.1296 0.6799 0.4749 0.064 Uiso 1 calc . . R
H31B H 0.1784 0.7245 0.4189 0.064 Uiso 1 calc . . R
C32 C 0.1317(3) 0.8435(4) 0.4730(3) 0.0660(13) Uani 1 d . . .
H32A H 0.1315 0.8977 0.4390 0.079 Uiso 1 calc . . R
H32B H 0.0878 0.8509 0.4980 0.079 Uiso 1 calc . . R
C33 C 0.1933(2) 0.8631(4) 0.5171(3) 0.0623(12) Uani 1 d . . .
C34 C 0.2513(3) 0.9234(5) 0.4975(4) 0.0940(19) Uani 1 d . . .
H34 H 0.2514 0.9553 0.4563 0.113 Uiso 1 calc . . R
C35 C 0.3100(4) 0.9370(8) 0.5393(7) 0.140(4) Uani 1 d . . .
H35 H 0.3491 0.9781 0.5266 0.168 Uiso 1 calc . . R
C36 C 0.3083(6) 0.8866(11) 0.6013(7) 0.152(5) Uani 1 d . . .
H36 H 0.3473 0.8939 0.6293 0.182 Uiso 1 calc . . R
C37 C 0.2515(5) 0.8280(9) 0.6208(4) 0.126(3) Uani 1 d . . .
H37 H 0.2511 0.7942 0.6614 0.151 Uiso 1 calc . . R
C38 C 0.1947(3) 0.8200(6) 0.5789(3) 0.0912(19) Uani 1 d . . .
H38 H 0.1544 0.7831 0.5933 0.109 Uiso 1 calc . . R
B1 B 0.0335(2) 0.5812(4) 0.3753(3) 0.0489(11) Uani 1 d . . .
B2 B 0.0147(2) 0.5690(4) 0.2886(3) 0.0530(12) Uani 1 d . . .
B3 B 0.0368(3) 0.6929(4) 0.2500(3) 0.0535(12) Uani 1 d . . .
H3 H 0.0557 0.6951 0.1989 0.064 Uiso 1 calc . . R
B4 B 0.0726(3) 0.7815(4) 0.3111(3) 0.0525(12) Uani 1 d . . .
B5 B 0.0705(2) 0.7118(4) 0.3889(3) 0.0485(11) Uani 1 d . . .
B6 B -0.0215(3) 0.6856(4) 0.4071(3) 0.0554(12) Uani 1 d . . .
H6 H -0.0409 0.6844 0.4580 0.066 Uiso 1 calc . . R
B7 B -0.0551(3) 0.5970(4) 0.3453(3) 0.0575(13) Uani 1 d . . .
H7 H -0.0967 0.5373 0.3562 0.069 Uiso 1 calc . . R
B8 B -0.0521(3) 0.6646(4) 0.2688(3) 0.0581(13) Uani 1 d . . .
H8 H -0.0916 0.6488 0.2300 0.070 Uiso 1 calc . . R
B9 B -0.0171(2) 0.7948(4) 0.2827(3) 0.0568(13) Uani 1 d . . .
H9 H -0.0335 0.8643 0.2532 0.068 Uiso 1 calc . . R
B10 B 0.0016(3) 0.8065(4) 0.3676(3) 0.0554(12) Uani 1 d . . .
H10 H -0.0031 0.8835 0.3932 0.067 Uiso 1 calc . . R
B11 B -0.0753(3) 0.7357(4) 0.3410(3) 0.0611(14) Uani 1 d . . .
H11 H -0.1299 0.7661 0.3491 0.073 Uiso 1 calc . . R
N2 N 0.3120(2) 0.4427(3) 0.5025(2) 0.0722(12) Uani 1 d . . .
C39 C 0.3881(3) 0.4240(6) 0.4737(4) 0.102(2) Uani 1 d . . .
H39A H 0.4194 0.4802 0.4896 0.123 Uiso 1 calc . . R
H39B H 0.4062 0.3567 0.4905 0.123 Uiso 1 calc . . R
C40 C 0.3922(4) 0.4216(7) 0.4006(4) 0.111(2) Uani 1 d . . .
H40A H 0.4415 0.4222 0.3872 0.166 Uiso 1 calc . . GR
H40B H 0.3683 0.4833 0.3830 0.166 Uiso 1 calc . . GR
H40C H 0.3695 0.3580 0.3846 0.166 Uiso 1 calc . . GR
C41 C 0.2866(4) 0.5518(6) 0.4789(4) 0.101(2) Uani 1 d . . .
H41A H 0.2825 0.5491 0.4315 0.121 Uiso 1 calc . . R
H41B H 0.2388 0.5638 0.4962 0.121 Uiso 1 calc . . R
C42 C 0.3308(4) 0.6444(5) 0.4960(4) 0.1000(19) Uani 1 d . . .
H42A H 0.3365 0.6478 0.5427 0.150 Uiso 1 calc . . GR
H42B H 0.3080 0.7086 0.4808 0.150 Uiso 1 calc . . GR
H42C H 0.3770 0.6376 0.4757 0.150 Uiso 1 calc . . GR
C43 C 0.3207(5) 0.4400(7) 0.5763(4) 0.126(3) Uani 1 d . . .
H43A H 0.3589 0.4882 0.5890 0.151 Uiso 1 calc . . R
H43B H 0.3341 0.3683 0.5898 0.151 Uiso 1 calc . . R
C44 C 0.2513(8) 0.4726(9) 0.6117(6) 0.190(6) Uani 1 d . . .
H44A H 0.2512 0.4431 0.6551 0.286 Uiso 1 calc . . GR
H44B H 0.2108 0.4460 0.5878 0.286 Uiso 1 calc . . GR
H44C H 0.2487 0.5492 0.6143 0.286 Uiso 1 calc . . GR
C45 C 0.2619(5) 0.3612(7) 0.4770(5) 0.122(3) Uani 1 d . . .
H45A H 0.2559 0.3718 0.4302 0.146 Uiso 1 calc . . R
H45B H 0.2155 0.3710 0.4976 0.146 Uiso 1 calc . . R
C46 C 0.2880(7) 0.2437(7) 0.4896(6) 0.168(5) Uani 1 d . . .
H46A H 0.3141 0.2408 0.5301 0.252 Uiso 1 calc . . GR
H46B H 0.3185 0.2215 0.4542 0.252 Uiso 1 calc . . GR
H46C H 0.2473 0.1970 0.4921 0.252 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
O1 C5 1.226(5) . ?
N1 C1 1.476(5) . ?
N1 C4 1.476(6) . ?
N1 C5 1.349(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.515(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.515(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.501(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.528(5) . ?
C6 B1 1.765(6) . ?
C6 B2 1.744(6) . ?
C6 B3 1.739(6) . ?
C6 B4 1.722(6) . ?
C6 B5 1.731(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.537(6) . ?
C7 B1 1.596(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.492(7) . ?
C9 C10 1.383(8) . ?
C9 C14 1.372(7) . ?
C10 H10A 0.9300 . ?
C10 C11 1.382(8) . ?
C11 H11A 0.9300 . ?
C11 C12 1.360(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.345(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(8) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.529(6) . ?
C15 B2 1.590(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.488(7) . ?
C17 C18 1.383(7) . ?
C17 C22 1.393(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.326(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.418(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.313(6) . ?
C23 B4 1.570(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.463(6) . ?
C25 C26 1.385(6) . ?
C25 C30 1.393(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.350(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(7) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.522(6) . ?
C31 B5 1.594(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.479(7) . ?
C33 C34 1.379(8) . ?
C33 C38 1.372(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.398(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.412(16) . ?
C36 H36 0.9300 . ?
C36 C37 1.348(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.365(9) . ?
C38 H38 0.9300 . ?
B1 B2 1.809(8) . ?
B1 B5 1.794(6) . ?
B1 B6 1.783(7) . ?
B1 B7 1.774(6) . ?
B2 B3 1.786(7) . ?
B2 B7 1.776(8) . ?
B2 B8 1.775(6) . ?
B3 H3 1.1000 . ?
B3 B4 1.798(7) . ?
B3 B8 1.739(7) . ?
B3 B9 1.756(7) . ?
B4 B5 1.811(7) . ?
B4 B9 1.780(6) . ?
B4 B10 1.783(8) . ?
B5 B6 1.785(7) . ?
B5 B10 1.801(6) . ?
B6 H6 1.1000 . ?
B6 B7 1.792(8) . ?
B6 B10 1.765(7) . ?
B6 B11 1.793(8) . ?
B7 H7 1.1000 . ?
B7 B8 1.775(8) . ?
B7 B11 1.777(7) . ?
B8 H8 1.1000 . ?
B8 B9 1.777(7) . ?
B8 B11 1.773(9) . ?
B9 H9 1.1000 . ?
B9 B10 1.772(8) . ?
B9 B11 1.772(8) . ?
B10 H10 1.1000 . ?
B10 B11 1.770(7) . ?
B11 H11 1.1000 . ?
N2 C39 1.554(8) . ?
N2 C41 1.522(7) . ?
N2 C43 1.513(9) . ?
N2 C45 1.478(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.494(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.465(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.537(14) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.568(13) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
C4 N1 C1 109.5(3) . . ?
C5 N1 C1 116.8(3) . . ?
C5 N1 C4 133.2(3) . . ?
N1 C1 H1A 110.7 . . ?
N1 C1 H1B 110.7 . . ?
N1 C1 C2 105.1(4) . . ?
H1A C1 H1B 108.8 . . ?
C2 C1 H1A 110.7 . . ?
C2 C1 H1B 110.7 . . ?
C1 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
C1 C2 C3 102.4(4) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.4(4) . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
N1 C4 C3 102.9(4) . . ?
N1 C4 H4A 111.2 . . ?
N1 C4 H4B 111.2 . . ?
C3 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
O1 C5 N1 118.1(3) . . ?
O1 C5 C6 118.1(4) . . ?
N1 C5 C6 123.7(3) . . ?
C5 C6 B1 114.2(3) . . ?
C5 C6 B2 117.5(3) . . ?
C5 C6 B3 123.1(4) . . ?
C5 C6 B4 121.2(3) . . ?
C5 C6 B5 115.7(3) . . ?
B2 C6 B1 62.1(3) . . ?
B3 C6 B1 112.5(3) . . ?
B3 C6 B2 61.7(3) . . ?
B4 C6 B1 113.7(3) . . ?
B4 C6 B2 114.0(3) . . ?
B4 C6 B3 62.6(3) . . ?
B4 C6 B5 63.3(3) . . ?
B5 C6 B1 61.7(3) . . ?
B5 C6 B2 113.6(3) . . ?
B5 C6 B3 114.1(3) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C8 C7 B1 114.8(3) . . ?
B1 C7 H7A 108.6 . . ?
B1 C7 H7B 108.6 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 111.8(4) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C10 C9 C8 123.3(5) . . ?
C14 C9 C8 120.7(5) . . ?
C14 C9 C10 115.9(5) . . ?
C9 C10 H10A 119.0 . . ?
C11 C10 C9 122.0(6) . . ?
C11 C10 H10A 119.0 . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 118.9 . . ?
C13 C14 C9 122.1(6) . . ?
C13 C14 H14 118.9 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C16 C15 B2 114.5(4) . . ?
B2 C15 H15A 108.6 . . ?
B2 C15 H15B 108.6 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.4(4) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 C22 117.2(5) . . ?
C22 C17 C16 121.6(5) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(6) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(7) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 118.7(6) . . ?
C17 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C24 C23 H23 118.3 . . ?
C24 C23 B4 123.3(4) . . ?
B4 C23 H23 118.3 . . ?
C23 C24 H24 115.3 . . ?
C23 C24 C25 129.4(4) . . ?
C25 C24 H24 115.3 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 C30 117.2(4) . . ?
C30 C25 C24 123.0(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(5) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.7(4) . . ?
C29 C30 H30 119.7 . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C32 C31 B5 115.7(3) . . ?
B5 C31 H31A 108.4 . . ?
B5 C31 H31B 108.4 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.7(4) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C34 C33 C32 121.6(6) . . ?
C38 C33 C32 120.5(5) . . ?
C38 C33 C34 117.8(5) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(9) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.3(8) . . ?
C36 C35 H35 120.9 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(8) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 121.1 . . ?
C36 C37 C38 117.8(9) . . ?
C38 C37 H37 121.1 . . ?
C33 C38 H38 118.0 . . ?
C37 C38 C33 124.1(8) . . ?
C37 C38 H38 118.0 . . ?
C6 B1 B2 58.4(2) . . ?
C6 B1 B5 58.2(3) . . ?
C6 B1 B6 103.8(3) . . ?
C6 B1 B7 103.7(3) . . ?
C7 B1 C6 124.1(3) . . ?
C7 B1 B2 120.6(4) . . ?
C7 B1 B5 121.8(4) . . ?
C7 B1 B6 124.0(4) . . ?
C7 B1 B7 123.2(3) . . ?
B5 B1 B2 107.6(3) . . ?
B6 B1 B2 107.8(4) . . ?
B6 B1 B5 59.9(3) . . ?
B7 B1 B2 59.4(3) . . ?
B7 B1 B5 108.1(3) . . ?
B7 B1 B6 60.5(3) . . ?
C6 B2 B1 59.5(3) . . ?
C6 B2 B3 59.0(2) . . ?
C6 B2 B7 104.5(4) . . ?
C6 B2 B8 104.1(3) . . ?
C15 B2 C6 119.9(3) . . ?
C15 B2 B1 119.0(4) . . ?
C15 B2 B3 121.4(4) . . ?
C15 B2 B7 126.1(4) . . ?
C15 B2 B8 127.1(4) . . ?
B3 B2 B1 108.2(3) . . ?
B7 B2 B1 59.3(3) . . ?
B7 B2 B3 106.6(3) . . ?
B8 B2 B1 107.6(4) . . ?
B8 B2 B3 58.5(3) . . ?
B8 B2 B7 60.0(3) . . ?
C6 B3 B2 59.3(2) . . ?
C6 B3 H3 124.6 . . ?
C6 B3 B4 58.2(2) . . ?
C6 B3 B8 105.9(4) . . ?
C6 B3 B9 105.1(4) . . ?
B2 B3 H3 120.9 . . ?
B2 B3 B4 108.4(4) . . ?
B4 B3 H3 121.5 . . ?
B8 B3 B2 60.4(3) . . ?
B8 B3 H3 121.3 . . ?
B8 B3 B4 109.1(4) . . ?
B8 B3 B9 61.1(3) . . ?
B9 B3 B2 109.3(4) . . ?
B9 B3 H3 121.7 . . ?
B9 B3 B4 60.1(3) . . ?
C6 B4 B3 59.2(2) . . ?
C6 B4 B5 58.6(3) . . ?
C6 B4 B9 104.8(3) . . ?
C6 B4 B10 104.6(3) . . ?
C23 B4 C6 123.6(3) . . ?
C23 B4 B3 127.1(4) . . ?
C23 B4 B5 116.3(4) . . ?
C23 B4 B9 126.1(4) . . ?
C23 B4 B10 120.4(4) . . ?
B3 B4 B5 107.6(3) . . ?
B9 B4 B3 58.8(3) . . ?
B9 B4 B5 108.0(4) . . ?
B9 B4 B10 59.6(3) . . ?
B10 B4 B3 106.2(3) . . ?
B10 B4 B5 60.1(3) . . ?
C6 B5 B1 60.1(3) . . ?
C6 B5 B4 58.1(2) . . ?
C6 B5 B6 105.2(3) . . ?
C6 B5 B10 103.4(3) . . ?
C31 B5 C6 121.6(3) . . ?
C31 B5 B1 122.6(3) . . ?
C31 B5 B4 118.8(4) . . ?
C31 B5 B6 126.4(4) . . ?
C31 B5 B10 124.5(4) . . ?
B1 B5 B4 108.2(3) . . ?
B1 B5 B10 106.7(3) . . ?
B6 B5 B1 59.7(3) . . ?
B6 B5 B4 106.9(3) . . ?
B6 B5 B10 59.0(3) . . ?
B10 B5 B4 59.2(3) . . ?
B1 B6 B5 60.4(3) . . ?
B1 B6 H6 121.5 . . ?
B1 B6 B7 59.5(3) . . ?
B1 B6 B11 107.8(4) . . ?
B5 B6 H6 121.1 . . ?
B5 B6 B7 107.7(4) . . ?
B5 B6 B11 108.6(4) . . ?
B7 B6 H6 122.6 . . ?
B7 B6 B11 59.4(3) . . ?
B10 B6 B1 108.7(4) . . ?
B10 B6 B5 61.0(3) . . ?
B10 B6 H6 121.5 . . ?
B10 B6 B7 107.1(4) . . ?
B10 B6 B11 59.7(3) . . ?
B11 B6 H6 121.9 . . ?
B1 B7 B2 61.3(3) . . ?
B1 B7 B6 60.0(3) . . ?
B1 B7 H7 120.8 . . ?
B1 B7 B8 109.1(4) . . ?
B1 B7 B11 108.8(3) . . ?
B2 B7 B6 108.8(3) . . ?
B2 B7 H7 121.1 . . ?
B2 B7 B11 108.4(4) . . ?
B6 B7 H7 121.6 . . ?
B8 B7 B2 60.0(3) . . ?
B8 B7 B6 108.2(4) . . ?
B8 B7 H7 121.6 . . ?
B8 B7 B11 59.9(3) . . ?
B11 B7 B6 60.3(3) . . ?
B11 B7 H7 121.5 . . ?
B2 B8 H8 120.9 . . ?
B2 B8 B9 108.9(3) . . ?
B3 B8 B2 61.1(3) . . ?
B3 B8 B7 108.7(4) . . ?
B3 B8 H8 121.2 . . ?
B3 B8 B9 59.9(3) . . ?
B3 B8 B11 108.3(4) . . ?
B7 B8 B2 60.1(3) . . ?
B7 B8 H8 121.7 . . ?
B7 B8 B9 108.0(4) . . ?
B9 B8 H8 121.7 . . ?
B11 B8 B2 108.7(4) . . ?
B11 B8 B7 60.1(3) . . ?
B11 B8 H8 121.6 . . ?
B11 B8 B9 59.9(3) . . ?
B3 B9 B4 61.1(3) . . ?
B3 B9 B8 59.0(3) . . ?
B3 B9 H9 121.7 . . ?
B3 B9 B10 108.5(3) . . ?
B3 B9 B11 107.6(3) . . ?
B4 B9 H9 120.9 . . ?
B8 B9 B4 108.2(3) . . ?
B8 B9 H9 122.3 . . ?
B10 B9 B4 60.3(3) . . ?
B10 B9 B8 107.7(4) . . ?
B10 B9 H9 121.6 . . ?
B11 B9 B4 108.6(4) . . ?
B11 B9 B8 60.0(3) . . ?
B11 B9 H9 121.7 . . ?
B11 B9 B10 59.9(3) . . ?
B4 B10 B5 60.7(3) . . ?
B4 B10 H10 121.3 . . ?
B5 B10 H10 121.2 . . ?
B6 B10 B4 109.0(3) . . ?
B6 B10 B5 60.1(3) . . ?
B6 B10 B9 109.1(4) . . ?
B6 B10 H10 120.9 . . ?
B6 B10 B11 60.9(3) . . ?
B9 B10 B4 60.1(3) . . ?
B9 B10 B5 108.8(4) . . ?
B9 B10 H10 121.4 . . ?
B11 B10 B4 108.5(4) . . ?
B11 B10 B5 108.9(3) . . ?
B11 B10 B9 60.0(3) . . ?
B11 B10 H10 121.3 . . ?
B6 B11 H11 121.8 . . ?
B7 B11 B6 60.3(3) . . ?
B7 B11 H11 121.7 . . ?
B8 B11 B6 108.2(3) . . ?
B8 B11 B7 60.0(3) . . ?
B8 B11 H11 121.6 . . ?
B9 B11 B6 107.9(3) . . ?
B9 B11 B7 108.1(4) . . ?
B9 B11 B8 60.2(3) . . ?
B9 B11 H11 121.6 . . ?
B10 B11 B6 59.4(3) . . ?
B10 B11 B7 107.5(3) . . ?
B10 B11 B8 107.9(4) . . ?
B10 B11 B9 60.0(3) . . ?
B10 B11 H11 122.1 . . ?
C41 N2 C39 107.4(5) . . ?
C43 N2 C39 105.9(5) . . ?
C43 N2 C41 111.6(6) . . ?
C45 N2 C39 109.9(5) . . ?
C45 N2 C41 108.0(5) . . ?
C45 N2 C43 113.7(6) . . ?
N2 C39 H39A 108.4 . . ?
N2 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 N2 115.3(6) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 H41A 108.0 . . ?
N2 C41 H41B 108.0 . . ?
H41A C41 H41B 107.2 . . ?
C42 C41 N2 117.2(5) . . ?
C42 C41 H41A 108.0 . . ?
C42 C41 H41B 108.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 H43A 109.3 . . ?
N2 C43 H43B 109.3 . . ?
N2 C43 C44 111.8(8) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C45 H45A 109.0 . . ?
N2 C45 H45B 109.0 . . ?
N2 C45 C46 113.1(8) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
O1 C5 C6 B1 -19.4(5) . . . . ?
O1 C5 C6 B2 -89.2(5) . . . . ?
O1 C5 C6 B3 -161.9(3) . . . . ?
O1 C5 C6 B4 122.5(4) . . . . ?
O1 C5 C6 B5 49.5(5) . . . . ?
N1 C1 C2 C3 27.4(5) . . . . ?
N1 C5 C6 B1 159.4(3) . . . . ?
N1 C5 C6 B2 89.6(4) . . . . ?
N1 C5 C6 B3 17.0(5) . . . . ?
N1 C5 C6 B4 -58.7(5) . . . . ?
N1 C5 C6 B5 -131.7(4) . . . . ?
C1 N1 C4 C3 -20.5(5) . . . . ?
C1 N1 C5 O1 -0.8(5) . . . . ?
C1 N1 C5 C6 -179.6(4) . . . . ?
C1 C2 C3 C4 -40.3(5) . . . . ?
C2 C3 C4 N1 37.4(5) . . . . ?
C4 N1 C1 C2 -4.5(5) . . . . ?
C4 N1 C5 O1 -171.5(4) . . . . ?
C4 N1 C5 C6 9.6(7) . . . . ?
C5 N1 C1 C2 -177.3(4) . . . . ?
C5 N1 C4 C3 150.7(5) . . . . ?
C5 C6 B1 C7 -1.9(5) . . . . ?
C5 C6 B1 B2 -109.6(3) . . . . ?
C5 C6 B1 B5 107.4(3) . . . . ?
C5 C6 B1 B6 147.8(3) . . . . ?
C5 C6 B1 B7 -149.7(3) . . . . ?
C5 C6 B2 C15 -3.9(6) . . . . ?
C5 C6 B2 B1 104.3(4) . . . . ?
C5 C6 B2 B3 -114.7(4) . . . . ?
C5 C6 B2 B7 144.5(4) . . . . ?
C5 C6 B2 B8 -153.4(4) . . . . ?
C5 C6 B3 B2 106.0(4) . . . . ?
C5 C6 B3 B4 -111.0(4) . . . . ?
C5 C6 B3 B8 146.1(4) . . . . ?
C5 C6 B3 B9 -150.2(3) . . . . ?
C5 C6 B4 C23 -2.7(6) . . . . ?
C5 C6 B4 B3 113.9(4) . . . . ?
C5 C6 B4 B5 -105.2(4) . . . . ?
C5 C6 B4 B9 152.4(4) . . . . ?
C5 C6 B4 B10 -145.7(4) . . . . ?
C5 C6 B5 C31 7.1(5) . . . . ?
C5 C6 B5 B1 -104.9(3) . . . . ?
C5 C6 B5 B4 113.6(3) . . . . ?
C5 C6 B5 B6 -145.6(3) . . . . ?
C5 C6 B5 B10 153.4(3) . . . . ?
C6 B1 B2 C15 109.6(4) . . . . ?
C6 B1 B2 B3 -34.6(3) . . . . ?
C6 B1 B2 B7 -133.4(3) . . . . ?
C6 B1 B2 B8 -96.3(3) . . . . ?
C6 B1 B5 C31 -110.5(4) . . . . ?
C6 B1 B5 B4 33.9(3) . . . . ?
C6 B1 B5 B6 133.3(4) . . . . ?
C6 B1 B5 B10 96.2(4) . . . . ?
C6 B1 B6 B5 -39.6(3) . . . . ?
C6 B1 B6 B7 98.1(4) . . . . ?
C6 B1 B6 B10 -1.1(4) . . . . ?
C6 B1 B6 B11 62.1(4) . . . . ?
C6 B1 B7 B2 39.6(3) . . . . ?
C6 B1 B7 B6 -98.3(3) . . . . ?
C6 B1 B7 B8 2.1(4) . . . . ?
C6 B1 B7 B11 -61.6(5) . . . . ?
C6 B2 B3 B4 -32.7(3) . . . . ?
C6 B2 B3 B8 -134.6(4) . . . . ?
C6 B2 B3 B9 -96.5(4) . . . . ?
C6 B2 B7 B1 -40.3(3) . . . . ?
C6 B2 B7 B6 -2.5(4) . . . . ?
C6 B2 B7 B8 98.1(3) . . . . ?
C6 B2 B7 B11 61.5(4) . . . . ?
C6 B2 B8 B3 39.0(3) . . . . ?
C6 B2 B8 B7 -98.8(4) . . . . ?
C6 B2 B8 B9 1.5(5) . . . . ?
C6 B2 B8 B11 -62.1(4) . . . . ?
C6 B3 B4 C23 110.9(4) . . . . ?
C6 B3 B4 B5 -34.4(3) . . . . ?
C6 B3 B4 B9 -135.2(4) . . . . ?
C6 B3 B4 B10 -97.5(4) . . . . ?
C6 B3 B8 B2 -39.5(3) . . . . ?
C6 B3 B8 B7 -1.6(5) . . . . ?
C6 B3 B8 B9 98.8(4) . . . . ?
C6 B3 B8 B11 62.2(4) . . . . ?
C6 B3 B9 B4 38.4(3) . . . . ?
C6 B3 B9 B8 -100.0(4) . . . . ?
C6 B3 B9 B10 -0.1(4) . . . . ?
C6 B3 B9 B11 -63.6(4) . . . . ?
C6 B4 B5 C31 111.3(4) . . . . ?
C6 B4 B5 B1 -34.6(3) . . . . ?
C6 B4 B5 B6 -97.6(3) . . . . ?
C6 B4 B5 B10 -133.6(3) . . . . ?
C6 B4 B9 B3 -38.7(3) . . . . ?
C6 B4 B9 B8 -1.9(5) . . . . ?
C6 B4 B9 B10 98.4(4) . . . . ?
C6 B4 B9 B11 61.6(5) . . . . ?
C6 B4 B10 B5 39.7(3) . . . . ?
C6 B4 B10 B6 2.8(4) . . . . ?
C6 B4 B10 B9 -98.8(3) . . . . ?
C6 B4 B10 B11 -62.0(4) . . . . ?
C6 B5 B6 B1 40.8(3) . . . . ?
C6 B5 B6 B7 3.4(4) . . . . ?
C6 B5 B6 B10 -96.8(4) . . . . ?
C6 B5 B6 B11 -59.5(4) . . . . ?
C6 B5 B10 B4 -39.2(3) . . . . ?
C6 B5 B10 B6 99.8(4) . . . . ?
C6 B5 B10 B9 -1.9(4) . . . . ?
C6 B5 B10 B11 61.9(5) . . . . ?
C7 C8 C9 C10 109.2(6) . . . . ?
C7 C8 C9 C14 -69.4(7) . . . . ?
C7 B1 B2 C6 -113.7(4) . . . . ?
C7 B1 B2 C15 -4.1(6) . . . . ?
C7 B1 B2 B3 -148.3(4) . . . . ?
C7 B1 B2 B7 112.9(4) . . . . ?
C7 B1 B2 B8 150.0(4) . . . . ?
C7 B1 B5 C6 113.1(4) . . . . ?
C7 B1 B5 C31 2.6(6) . . . . ?
C7 B1 B5 B4 146.9(4) . . . . ?
C7 B1 B5 B6 -113.7(5) . . . . ?
C7 B1 B5 B10 -150.8(4) . . . . ?
C7 B1 B6 B5 110.1(4) . . . . ?
C7 B1 B6 B7 -112.1(4) . . . . ?
C7 B1 B6 B10 148.6(4) . . . . ?
C7 B1 B6 B11 -148.2(4) . . . . ?
C7 B1 B7 B2 -108.6(5) . . . . ?
C7 B1 B7 B6 113.5(5) . . . . ?
C7 B1 B7 B8 -146.1(4) . . . . ?
C7 B1 B7 B11 150.2(4) . . . . ?
C8 C7 B1 C6 -157.3(4) . . . . ?
C8 C7 B1 B2 -86.9(5) . . . . ?
C8 C7 B1 B5 131.9(4) . . . . ?
C8 C7 B1 B6 58.9(6) . . . . ?
C8 C7 B1 B7 -15.5(7) . . . . ?
C8 C9 C10 C11 -178.6(5) . . . . ?
C8 C9 C14 C13 179.1(6) . . . . ?
C9 C10 C11 C12 0.3(10) . . . . ?
C10 C9 C14 C13 0.4(9) . . . . ?
C10 C11 C12 C13 -1.1(10) . . . . ?
C11 C12 C13 C14 1.6(11) . . . . ?
C12 C13 C14 C9 -1.3(10) . . . . ?
C14 C9 C10 C11 0.1(9) . . . . ?
C15 C16 C17 C18 75.9(6) . . . . ?
C15 C16 C17 C22 -102.8(6) . . . . ?
C15 B2 B3 C6 -108.3(4) . . . . ?
C15 B2 B3 B4 -141.0(4) . . . . ?
C15 B2 B3 B8 117.1(5) . . . . ?
C15 B2 B3 B9 155.2(4) . . . . ?
C15 B2 B7 B1 105.4(5) . . . . ?
C15 B2 B7 B6 143.2(4) . . . . ?
C15 B2 B7 B8 -116.2(5) . . . . ?
C15 B2 B7 B11 -152.7(4) . . . . ?
C15 B2 B8 B3 -107.6(5) . . . . ?
C15 B2 B8 B7 114.6(5) . . . . ?
C15 B2 B8 B9 -145.1(5) . . . . ?
C15 B2 B8 B11 151.3(5) . . . . ?
C16 C15 B2 C6 -153.4(4) . . . . ?
C16 C15 B2 B1 137.1(4) . . . . ?
C16 C15 B2 B3 -83.6(5) . . . . ?
C16 C15 B2 B7 65.6(7) . . . . ?
C16 C15 B2 B8 -11.4(7) . . . . ?
C16 C17 C18 C19 -178.2(5) . . . . ?
C16 C17 C22 C21 178.2(5) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C18 C17 C22 C21 -0.6(7) . . . . ?
C18 C19 C20 C21 -0.5(9) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C20 C21 C22 C17 0.1(9) . . . . ?
C22 C17 C18 C19 0.5(7) . . . . ?
C23 C24 C25 C26 -175.8(6) . . . . ?
C23 C24 C25 C30 2.2(9) . . . . ?
C23 B4 B5 C6 -114.9(4) . . . . ?
C23 B4 B5 C31 -3.7(6) . . . . ?
C23 B4 B5 B1 -149.6(4) . . . . ?
C23 B4 B5 B6 147.5(4) . . . . ?
C23 B4 B5 B10 111.5(4) . . . . ?
C23 B4 B9 B3 115.5(5) . . . . ?
C23 B4 B9 B8 152.3(5) . . . . ?
C23 B4 B9 B10 -107.3(5) . . . . ?
C23 B4 B9 B11 -144.1(5) . . . . ?
C23 B4 B10 B5 -104.8(4) . . . . ?
C23 B4 B10 B6 -141.8(4) . . . . ?
C23 B4 B10 B9 116.6(4) . . . . ?
C23 B4 B10 B11 153.5(4) . . . . ?
C24 C23 B4 C6 171.0(5) . . . . ?
C24 C23 B4 B3 96.7(6) . . . . ?
C24 C23 B4 B5 -120.6(5) . . . . ?
C24 C23 B4 B9 21.3(8) . . . . ?
C24 C23 B4 B10 -51.4(7) . . . . ?
C24 C25 C26 C27 176.8(5) . . . . ?
C24 C25 C30 C29 -176.4(5) . . . . ?
C25 C26 C27 C28 0.6(9) . . . . ?
C26 C25 C30 C29 1.7(8) . . . . ?
C26 C27 C28 C29 -0.2(10) . . . . ?
C27 C28 C29 C30 0.5(10) . . . . ?
C28 C29 C30 C25 -1.3(10) . . . . ?
C30 C25 C26 C27 -1.3(8) . . . . ?
C31 C32 C33 C34 101.0(6) . . . . ?
C31 C32 C33 C38 -78.1(6) . . . . ?
C31 B5 B6 B1 -110.2(5) . . . . ?
C31 B5 B6 B7 -147.6(4) . . . . ?
C31 B5 B6 B10 112.2(5) . . . . ?
C31 B5 B6 B11 149.5(4) . . . . ?
C31 B5 B10 B4 105.7(5) . . . . ?
C31 B5 B10 B6 -115.3(5) . . . . ?
C31 B5 B10 B9 143.0(4) . . . . ?
C31 B5 B10 B11 -153.2(5) . . . . ?
C32 C31 B5 C6 138.7(4) . . . . ?
C32 C31 B5 B1 -148.9(4) . . . . ?
C32 C31 B5 B4 70.4(5) . . . . ?
C32 C31 B5 B6 -74.6(6) . . . . ?
C32 C31 B5 B10 -0.3(7) . . . . ?
C32 C33 C34 C35 -177.4(6) . . . . ?
C32 C33 C38 C37 175.2(6) . . . . ?
C33 C34 C35 C36 0.6(12) . . . . ?
C34 C33 C38 C37 -3.9(9) . . . . ?
C34 C35 C36 C37 -1.0(14) . . . . ?
C35 C36 C37 C38 -0.9(13) . . . . ?
C36 C37 C38 C33 3.5(11) . . . . ?
C38 C33 C34 C35 1.7(9) . . . . ?
B1 C6 B2 C15 -108.1(5) . . . . ?
B1 C6 B2 B3 141.0(3) . . . . ?
B1 C6 B2 B7 40.2(3) . . . . ?
B1 C6 B2 B8 102.3(4) . . . . ?
B1 C6 B3 B2 -37.0(3) . . . . ?
B1 C6 B3 B4 106.0(4) . . . . ?
B1 C6 B3 B8 3.1(4) . . . . ?
B1 C6 B3 B9 66.7(4) . . . . ?
B1 C6 B4 C23 139.4(4) . . . . ?
B1 C6 B4 B3 -104.1(3) . . . . ?
B1 C6 B4 B5 36.8(3) . . . . ?
B1 C6 B4 B9 -65.5(4) . . . . ?
B1 C6 B4 B10 -3.6(4) . . . . ?
B1 C6 B5 C31 112.1(4) . . . . ?
B1 C6 B5 B4 -141.4(3) . . . . ?
B1 C6 B5 B6 -40.7(3) . . . . ?
B1 C6 B5 B10 -101.7(3) . . . . ?
B1 C7 C8 C9 175.8(4) . . . . ?
B1 B2 B3 C6 34.8(3) . . . . ?
B1 B2 B3 B4 2.2(4) . . . . ?
B1 B2 B3 B8 -99.8(4) . . . . ?
B1 B2 B3 B9 -61.7(4) . . . . ?
B1 B2 B7 B6 37.8(3) . . . . ?
B1 B2 B7 B8 138.4(3) . . . . ?
B1 B2 B7 B11 101.8(4) . . . . ?
B1 B2 B8 B3 101.0(4) . . . . ?
B1 B2 B8 B7 -36.8(3) . . . . ?
B1 B2 B8 B9 63.5(5) . . . . ?
B1 B2 B8 B11 -0.1(4) . . . . ?
B1 B5 B6 B7 -37.5(3) . . . . ?
B1 B5 B6 B10 -137.6(4) . . . . ?
B1 B5 B6 B11 -100.3(4) . . . . ?
B1 B5 B10 B4 -101.6(4) . . . . ?
B1 B5 B10 B6 37.4(4) . . . . ?
B1 B5 B10 B9 -64.3(4) . . . . ?
B1 B5 B10 B11 -0.5(5) . . . . ?
B1 B6 B7 B2 -38.4(3) . . . . ?
B1 B6 B7 B8 -102.0(4) . . . . ?
B1 B6 B7 B11 -139.4(4) . . . . ?
B1 B6 B10 B4 -1.0(5) . . . . ?
B1 B6 B10 B5 -38.2(3) . . . . ?
B1 B6 B10 B9 63.0(4) . . . . ?
B1 B6 B10 B11 100.1(4) . . . . ?
B1 B6 B11 B7 36.1(3) . . . . ?
B1 B6 B11 B8 -1.3(5) . . . . ?
B1 B6 B11 B9 -64.9(4) . . . . ?
B1 B6 B11 B10 -101.7(4) . . . . ?
B1 B7 B8 B2 38.0(3) . . . . ?
B1 B7 B8 B3 -0.4(5) . . . . ?
B1 B7 B8 B9 -63.8(4) . . . . ?
B1 B7 B8 B11 -101.2(4) . . . . ?
B1 B7 B11 B6 -36.6(4) . . . . ?
B1 B7 B11 B8 101.6(4) . . . . ?
B1 B7 B11 B9 64.1(5) . . . . ?
B1 B7 B11 B10 0.7(6) . . . . ?
B2 C6 B1 C7 107.7(5) . . . . ?
B2 C6 B1 B5 -143.0(3) . . . . ?
B2 C6 B1 B6 -102.6(3) . . . . ?
B2 C6 B1 B7 -40.1(3) . . . . ?
B2 C6 B3 B4 143.0(4) . . . . ?
B2 C6 B3 B8 40.1(3) . . . . ?
B2 C6 B3 B9 103.7(4) . . . . ?
B2 C6 B4 C23 -152.0(4) . . . . ?
B2 C6 B4 B3 -35.5(4) . . . . ?
B2 C6 B4 B5 105.4(4) . . . . ?
B2 C6 B4 B9 3.1(5) . . . . ?
B2 C6 B4 B10 65.0(4) . . . . ?
B2 C6 B5 C31 147.5(4) . . . . ?
B2 C6 B5 B1 35.4(3) . . . . ?
B2 C6 B5 B4 -106.0(3) . . . . ?
B2 C6 B5 B6 -5.3(4) . . . . ?
B2 C6 B5 B10 -66.3(4) . . . . ?
B2 C15 C16 C17 -165.0(5) . . . . ?
B2 B1 B5 C6 -32.5(3) . . . . ?
B2 B1 B5 C31 -143.0(4) . . . . ?
B2 B1 B5 B4 1.4(4) . . . . ?
B2 B1 B5 B6 100.8(4) . . . . ?
B2 B1 B5 B10 63.6(4) . . . . ?
B2 B1 B6 B5 -100.4(4) . . . . ?
B2 B1 B6 B7 37.3(3) . . . . ?
B2 B1 B6 B10 -61.9(4) . . . . ?
B2 B1 B6 B11 1.3(4) . . . . ?
B2 B1 B7 B6 -137.9(4) . . . . ?
B2 B1 B7 B8 -37.5(3) . . . . ?
B2 B1 B7 B11 -101.2(4) . . . . ?
B2 B3 B4 C6 33.1(3) . . . . ?
B2 B3 B4 C23 143.9(4) . . . . ?
B2 B3 B4 B5 -1.3(4) . . . . ?
B2 B3 B4 B9 -102.1(4) . . . . ?
B2 B3 B4 B10 -64.5(4) . . . . ?
B2 B3 B8 B7 37.9(4) . . . . ?
B2 B3 B8 B9 138.3(4) . . . . ?
B2 B3 B8 B11 101.7(4) . . . . ?
B2 B3 B9 B4 100.6(4) . . . . ?
B2 B3 B9 B8 -37.8(3) . . . . ?
B2 B3 B9 B10 62.1(4) . . . . ?
B2 B3 B9 B11 -1.3(5) . . . . ?
B2 B7 B8 B3 -38.4(3) . . . . ?
B2 B7 B8 B9 -101.9(4) . . . . ?
B2 B7 B8 B11 -139.2(3) . . . . ?
B2 B7 B11 B6 -101.6(4) . . . . ?
B2 B7 B11 B8 36.6(3) . . . . ?
B2 B7 B11 B9 -0.9(5) . . . . ?
B2 B7 B11 B10 -64.3(5) . . . . ?
B2 B8 B9 B3 38.0(4) . . . . ?
B2 B8 B9 B4 0.3(6) . . . . ?
B2 B8 B9 B10 -63.4(5) . . . . ?
B2 B8 B9 B11 -101.1(4) . . . . ?
B2 B8 B11 B6 0.9(5) . . . . ?
B2 B8 B11 B7 -36.7(3) . . . . ?
B2 B8 B11 B9 101.5(4) . . . . ?
B2 B8 B11 B10 63.7(5) . . . . ?
B3 C6 B1 C7 144.6(4) . . . . ?
B3 C6 B1 B2 36.8(3) . . . . ?
B3 C6 B1 B5 -106.2(3) . . . . ?
B3 C6 B1 B6 -65.7(4) . . . . ?
B3 C6 B1 B7 -3.2(4) . . . . ?
B3 C6 B2 C15 110.9(5) . . . . ?
B3 C6 B2 B1 -141.0(3) . . . . ?
B3 C6 B2 B7 -100.8(4) . . . . ?
B3 C6 B2 B8 -38.7(4) . . . . ?
B3 C6 B4 C23 -116.5(5) . . . . ?
B3 C6 B4 B5 140.9(4) . . . . ?
B3 C6 B4 B9 38.6(4) . . . . ?
B3 C6 B4 B10 100.4(4) . . . . ?
B3 C6 B5 C31 -144.3(4) . . . . ?
B3 C6 B5 B1 103.6(3) . . . . ?
B3 C6 B5 B4 -37.8(3) . . . . ?
B3 C6 B5 B6 63.0(4) . . . . ?
B3 C6 B5 B10 1.9(4) . . . . ?
B3 B2 B7 B1 -101.7(3) . . . . ?
B3 B2 B7 B6 -63.9(4) . . . . ?
B3 B2 B7 B8 36.7(3) . . . . ?
B3 B2 B7 B11 0.1(5) . . . . ?
B3 B2 B8 B7 -137.8(4) . . . . ?
B3 B2 B8 B9 -37.5(4) . . . . ?
B3 B2 B8 B11 -101.1(4) . . . . ?
B3 B4 B5 C6 34.6(3) . . . . ?
B3 B4 B5 C31 145.9(4) . . . . ?
B3 B4 B5 B1 0.0(4) . . . . ?
B3 B4 B5 B6 -63.0(4) . . . . ?
B3 B4 B5 B10 -99.0(3) . . . . ?
B3 B4 B9 B8 36.8(4) . . . . ?
B3 B4 B9 B10 137.2(4) . . . . ?
B3 B4 B9 B11 100.3(4) . . . . ?
B3 B4 B10 B5 101.3(3) . . . . ?
B3 B4 B10 B6 64.3(4) . . . . ?
B3 B4 B10 B9 -37.3(3) . . . . ?
B3 B4 B10 B11 -0.4(4) . . . . ?
B3 B8 B9 B4 -37.7(4) . . . . ?
B3 B8 B9 B10 -101.4(4) . . . . ?
B3 B8 B9 B11 -139.1(4) . . . . ?
B3 B8 B11 B6 -64.0(4) . . . . ?
B3 B8 B11 B7 -101.5(4) . . . . ?
B3 B8 B11 B9 36.6(3) . . . . ?
B3 B8 B11 B10 -1.2(5) . . . . ?
B3 B9 B10 B4 38.9(3) . . . . ?
B3 B9 B10 B5 1.3(5) . . . . ?
B3 B9 B10 B6 -62.6(4) . . . . ?
B3 B9 B10 B11 -100.1(4) . . . . ?
B3 B9 B11 B6 65.1(4) . . . . ?
B3 B9 B11 B7 1.4(5) . . . . ?
B3 B9 B11 B8 -36.1(3) . . . . ?
B3 B9 B11 B10 101.6(4) . . . . ?
B4 C6 B1 C7 -146.7(4) . . . . ?
B4 C6 B1 B2 105.6(3) . . . . ?
B4 C6 B1 B5 -37.4(3) . . . . ?
B4 C6 B1 B6 3.0(4) . . . . ?
B4 C6 B1 B7 65.5(4) . . . . ?
B4 C6 B2 C15 146.7(4) . . . . ?
B4 C6 B2 B1 -105.2(4) . . . . ?
B4 C6 B2 B3 35.8(4) . . . . ?
B4 C6 B2 B7 -65.0(4) . . . . ?
B4 C6 B2 B8 -2.9(5) . . . . ?
B4 C6 B3 B2 -143.0(4) . . . . ?
B4 C6 B3 B8 -102.9(4) . . . . ?
B4 C6 B3 B9 -39.3(3) . . . . ?
B4 C6 B5 C31 -106.5(4) . . . . ?
B4 C6 B5 B1 141.4(3) . . . . ?
B4 C6 B5 B6 100.8(3) . . . . ?
B4 C6 B5 B10 39.7(3) . . . . ?
B4 C23 C24 C25 168.6(5) . . . . ?
B4 B3 B8 B2 -100.8(4) . . . . ?
B4 B3 B8 B7 -62.9(4) . . . . ?
B4 B3 B8 B9 37.5(3) . . . . ?
B4 B3 B8 B11 0.9(5) . . . . ?
B4 B3 B9 B8 -138.4(4) . . . . ?
B4 B3 B9 B10 -38.5(3) . . . . ?
B4 B3 B9 B11 -101.9(4) . . . . ?
B4 B5 B6 B1 101.5(4) . . . . ?
B4 B5 B6 B7 64.1(4) . . . . ?
B4 B5 B6 B10 -36.1(3) . . . . ?
B4 B5 B6 B11 1.2(4) . . . . ?
B4 B5 B10 B6 139.0(4) . . . . ?
B4 B5 B10 B9 37.3(3) . . . . ?
B4 B5 B10 B11 101.1(4) . . . . ?
B4 B9 B10 B5 -37.6(3) . . . . ?
B4 B9 B10 B6 -101.5(4) . . . . ?
B4 B9 B10 B11 -139.0(3) . . . . ?
B4 B9 B11 B6 0.4(5) . . . . ?
B4 B9 B11 B7 -63.3(5) . . . . ?
B4 B9 B11 B8 -100.7(4) . . . . ?
B4 B9 B11 B10 37.0(3) . . . . ?
B4 B10 B11 B6 102.0(4) . . . . ?
B4 B10 B11 B7 64.3(5) . . . . ?
B4 B10 B11 B8 1.0(5) . . . . ?
B4 B10 B11 B9 -36.9(3) . . . . ?
B5 C6 B1 C7 -109.2(5) . . . . ?
B5 C6 B1 B2 143.0(3) . . . . ?
B5 C6 B1 B6 40.5(3) . . . . ?
B5 C6 B1 B7 103.0(3) . . . . ?
B5 C6 B2 C15 -143.4(4) . . . . ?
B5 C6 B2 B1 -35.3(3) . . . . ?
B5 C6 B2 B3 105.7(4) . . . . ?
B5 C6 B2 B7 4.9(4) . . . . ?
B5 C6 B2 B8 67.0(4) . . . . ?
B5 C6 B3 B2 -104.9(4) . . . . ?
B5 C6 B3 B4 38.1(3) . . . . ?
B5 C6 B3 B8 -64.8(4) . . . . ?
B5 C6 B3 B9 -1.2(4) . . . . ?
B5 C6 B4 C23 102.6(5) . . . . ?
B5 C6 B4 B3 -140.9(4) . . . . ?
B5 C6 B4 B9 -102.3(4) . . . . ?
B5 C6 B4 B10 -40.5(3) . . . . ?
B5 C31 C32 C33 -175.8(5) . . . . ?
B5 B1 B2 C6 32.4(3) . . . . ?
B5 B1 B2 C15 142.0(4) . . . . ?
B5 B1 B2 B3 -2.2(4) . . . . ?
B5 B1 B2 B7 -101.0(3) . . . . ?
B5 B1 B2 B8 -63.9(4) . . . . ?
B5 B1 B6 B7 137.7(4) . . . . ?
B5 B1 B6 B10 38.5(3) . . . . ?
B5 B1 B6 B11 101.7(4) . . . . ?
B5 B1 B7 B2 100.2(4) . . . . ?
B5 B1 B7 B6 -37.7(4) . . . . ?
B5 B1 B7 B8 62.7(5) . . . . ?
B5 B1 B7 B11 -1.0(5) . . . . ?
B5 B4 B9 B3 -100.0(4) . . . . ?
B5 B4 B9 B8 -63.2(5) . . . . ?
B5 B4 B9 B10 37.1(3) . . . . ?
B5 B4 B9 B11 0.3(5) . . . . ?
B5 B4 B10 B6 -37.0(3) . . . . ?
B5 B4 B10 B9 -138.6(3) . . . . ?
B5 B4 B10 B11 -101.7(4) . . . . ?
B5 B6 B7 B1 37.9(3) . . . . ?
B5 B6 B7 B2 -0.5(5) . . . . ?
B5 B6 B7 B8 -64.1(4) . . . . ?
B5 B6 B7 B11 -101.5(4) . . . . ?
B5 B6 B10 B4 37.2(3) . . . . ?
B5 B6 B10 B9 101.2(4) . . . . ?
B5 B6 B10 B11 138.3(4) . . . . ?
B5 B6 B11 B7 100.0(4) . . . . ?
B5 B6 B11 B8 62.6(4) . . . . ?
B5 B6 B11 B9 -1.0(5) . . . . ?
B5 B6 B11 B10 -37.8(3) . . . . ?
B5 B10 B11 B6 37.5(4) . . . . ?
B5 B10 B11 B7 -0.2(6) . . . . ?
B5 B10 B11 B8 -63.5(5) . . . . ?
B5 B10 B11 B9 -101.3(4) . . . . ?
B6 B1 B2 C6 95.6(3) . . . . ?
B6 B1 B2 C15 -154.8(4) . . . . ?
B6 B1 B2 B3 61.0(4) . . . . ?
B6 B1 B2 B7 -37.8(3) . . . . ?
B6 B1 B2 B8 -0.7(4) . . . . ?
B6 B1 B5 C6 -133.3(4) . . . . ?
B6 B1 B5 C31 116.3(5) . . . . ?
B6 B1 B5 B4 -99.4(4) . . . . ?
B6 B1 B5 B10 -37.1(4) . . . . ?
B6 B1 B7 B2 137.9(4) . . . . ?
B6 B1 B7 B8 100.4(4) . . . . ?
B6 B1 B7 B11 36.7(4) . . . . ?
B6 B5 B10 B4 -139.0(4) . . . . ?
B6 B5 B10 B9 -101.7(4) . . . . ?
B6 B5 B10 B11 -37.9(4) . . . . ?
B6 B7 B8 B2 101.7(4) . . . . ?
B6 B7 B8 B3 63.3(4) . . . . ?
B6 B7 B8 B9 -0.2(5) . . . . ?
B6 B7 B8 B11 -37.6(3) . . . . ?
B6 B7 B11 B8 138.2(4) . . . . ?
B6 B7 B11 B9 100.7(4) . . . . ?
B6 B7 B11 B10 37.3(4) . . . . ?
B6 B10 B11 B7 -37.7(4) . . . . ?
B6 B10 B11 B8 -101.0(4) . . . . ?
B6 B10 B11 B9 -138.8(4) . . . . ?
B7 B1 B2 C6 133.4(3) . . . . ?
B7 B1 B2 C15 -117.0(4) . . . . ?
B7 B1 B2 B3 98.8(4) . . . . ?
B7 B1 B2 B8 37.1(3) . . . . ?
B7 B1 B5 C6 -95.2(4) . . . . ?
B7 B1 B5 C31 154.3(4) . . . . ?
B7 B1 B5 B4 -61.4(4) . . . . ?
B7 B1 B5 B6 38.0(4) . . . . ?
B7 B1 B5 B10 0.9(5) . . . . ?
B7 B1 B6 B5 -137.7(4) . . . . ?
B7 B1 B6 B10 -99.2(4) . . . . ?
B7 B1 B6 B11 -36.1(3) . . . . ?
B7 B2 B3 C6 97.3(4) . . . . ?
B7 B2 B3 B4 64.6(4) . . . . ?
B7 B2 B3 B8 -37.3(3) . . . . ?
B7 B2 B3 B9 0.8(4) . . . . ?
B7 B2 B8 B3 137.8(4) . . . . ?
B7 B2 B8 B9 100.3(4) . . . . ?
B7 B2 B8 B11 36.7(3) . . . . ?
B7 B6 B10 B4 -63.9(4) . . . . ?
B7 B6 B10 B5 -101.1(4) . . . . ?
B7 B6 B10 B9 0.1(5) . . . . ?
B7 B6 B10 B11 37.2(3) . . . . ?
B7 B6 B11 B8 -37.4(4) . . . . ?
B7 B6 B11 B9 -101.0(4) . . . . ?
B7 B6 B11 B10 -137.8(4) . . . . ?
B7 B8 B9 B3 101.7(4) . . . . ?
B7 B8 B9 B4 63.9(5) . . . . ?
B7 B8 B9 B10 0.2(5) . . . . ?
B7 B8 B9 B11 -37.5(3) . . . . ?
B7 B8 B11 B6 37.5(3) . . . . ?
B7 B8 B11 B9 138.1(3) . . . . ?
B7 B8 B11 B10 100.3(4) . . . . ?
B8 B2 B3 C6 134.6(4) . . . . ?
B8 B2 B3 B4 102.0(4) . . . . ?
B8 B2 B3 B9 38.1(3) . . . . ?
B8 B2 B7 B1 -138.4(3) . . . . ?
B8 B2 B7 B6 -100.6(4) . . . . ?
B8 B2 B7 B11 -36.6(3) . . . . ?
B8 B3 B4 C6 97.2(4) . . . . ?
B8 B3 B4 C23 -151.9(4) . . . . ?
B8 B3 B4 B5 62.9(4) . . . . ?
B8 B3 B4 B9 -38.0(3) . . . . ?
B8 B3 B4 B10 -0.3(4) . . . . ?
B8 B3 B9 B4 138.4(4) . . . . ?
B8 B3 B9 B10 99.9(4) . . . . ?
B8 B3 B9 B11 36.5(3) . . . . ?
B8 B7 B11 B6 -138.2(4) . . . . ?
B8 B7 B11 B9 -37.5(3) . . . . ?
B8 B7 B11 B10 -100.9(4) . . . . ?
B8 B9 B10 B4 101.3(4) . . . . ?
B8 B9 B10 B5 63.7(4) . . . . ?
B8 B9 B10 B6 -0.2(5) . . . . ?
B8 B9 B10 B11 -37.7(3) . . . . ?
B8 B9 B11 B6 101.1(4) . . . . ?
B8 B9 B11 B7 37.4(3) . . . . ?
B8 B9 B11 B10 137.7(3) . . . . ?
B9 B3 B4 C6 135.2(4) . . . . ?
B9 B3 B4 C23 -113.9(5) . . . . ?
B9 B3 B4 B5 100.8(4) . . . . ?
B9 B3 B4 B10 37.7(3) . . . . ?
B9 B3 B8 B2 -138.3(4) . . . . ?
B9 B3 B8 B7 -100.4(4) . . . . ?
B9 B3 B8 B11 -36.6(4) . . . . ?
B9 B4 B5 C6 96.7(3) . . . . ?
B9 B4 B5 C31 -152.1(4) . . . . ?
B9 B4 B5 B1 62.0(4) . . . . ?
B9 B4 B5 B6 -0.9(4) . . . . ?
B9 B4 B5 B10 -36.9(3) . . . . ?
B9 B4 B10 B5 138.6(3) . . . . ?
B9 B4 B10 B6 101.6(4) . . . . ?
B9 B4 B10 B11 36.8(3) . . . . ?
B9 B8 B11 B6 -100.6(4) . . . . ?
B9 B8 B11 B7 -138.1(3) . . . . ?
B9 B8 B11 B10 -37.8(3) . . . . ?
B9 B10 B11 B6 138.8(4) . . . . ?
B9 B10 B11 B7 101.2(4) . . . . ?
B9 B10 B11 B8 37.9(3) . . . . ?
B10 B4 B5 C6 133.6(3) . . . . ?
B10 B4 B5 C31 -115.2(4) . . . . ?
B10 B4 B5 B1 98.9(4) . . . . ?
B10 B4 B5 B6 36.0(3) . . . . ?
B10 B4 B9 B3 -137.2(4) . . . . ?
B10 B4 B9 B8 -100.4(4) . . . . ?
B10 B4 B9 B11 -36.8(3) . . . . ?
B10 B5 B6 B1 137.6(4) . . . . ?
B10 B5 B6 B7 100.1(4) . . . . ?
B10 B5 B6 B11 37.3(3) . . . . ?
B10 B6 B7 B1 102.1(4) . . . . ?
B10 B6 B7 B2 63.7(4) . . . . ?
B10 B6 B7 B8 0.1(4) . . . . ?
B10 B6 B7 B11 -37.3(3) . . . . ?
B10 B6 B11 B7 137.8(4) . . . . ?
B10 B6 B11 B8 100.4(4) . . . . ?
B10 B6 B11 B9 36.8(4) . . . . ?
B10 B9 B11 B6 -36.5(3) . . . . ?
B10 B9 B11 B7 -100.2(4) . . . . ?
B10 B9 B11 B8 -137.7(3) . . . . ?
B11 B6 B7 B1 139.4(4) . . . . ?
B11 B6 B7 B2 101.0(4) . . . . ?
B11 B6 B7 B8 37.4(3) . . . . ?
B11 B6 B10 B4 -101.1(4) . . . . ?
B11 B6 B10 B5 -138.3(4) . . . . ?
B11 B6 B10 B9 -37.1(3) . . . . ?
B11 B7 B8 B2 139.2(3) . . . . ?
B11 B7 B8 B3 100.8(4) . . . . ?
B11 B7 B8 B9 37.4(3) . . . . ?
B11 B8 B9 B3 139.1(4) . . . . ?
B11 B8 B9 B4 101.4(4) . . . . ?
B11 B8 B9 B10 37.7(3) . . . . ?
B11 B9 B10 B4 139.0(3) . . . . ?
B11 B9 B10 B5 101.4(4) . . . . ?
B11 B9 B10 B6 37.5(3) . . . . ?
C39 N2 C41 C42 -58.5(8) . . . . ?
C39 N2 C43 C44 172.2(7) . . . . ?
C39 N2 C45 C46 54.9(9) . . . . ?
C41 N2 C39 C40 -61.6(7) . . . . ?
C41 N2 C43 C44 55.6(9) . . . . ?
C41 N2 C45 C46 171.9(7) . . . . ?
C43 N2 C39 C40 179.0(7) . . . . ?
C43 N2 C41 C42 57.2(8) . . . . ?
C43 N2 C45 C46 -63.6(9) . . . . ?
C45 N2 C39 C40 55.8(8) . . . . ?
C45 N2 C41 C42 -177.1(6) . . . . ?
C45 N2 C43 C44 -67.0(9) . . . . ?

####################################################################### 
# 
# 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_150311_yjs_0108

_database_code_depnum_ccdc_archive 'CCDC 1433747'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-12
_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         'C38 H45 B11 F4 N O, C8 H20 N'
_chemical_formula_sum            'C46 H65 B11 F4 N2 O'
_chemical_formula_weight         856.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 b1 f1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3433(7)
_cell_length_b                   25.3537(15)
_cell_length_c                   18.9697(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.089(6)
_cell_angle_gamma                90.00
_cell_volume                     4912.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5379
_cell_measurement_theta_min      3.1223
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94483
_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    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19971
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.13
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0170118000
_diffrn_orient_matrix_UB_12      -0.0238625000
_diffrn_orient_matrix_UB_13      -0.0186705000
_diffrn_orient_matrix_UB_21      -0.0131777000
_diffrn_orient_matrix_UB_22      -0.0118401000
_diffrn_orient_matrix_UB_23      0.0320030000
_diffrn_orient_matrix_UB_31      -0.0660257000
_diffrn_orient_matrix_UB_32      0.0085250000
_diffrn_orient_matrix_UB_33      -0.0078731000
_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                4259
_reflns_number_total             8940
_reflns_odcompleteness_completeness 99.60
_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         0.479
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.060
_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)+(0.1061P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2466
_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) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C6 \\sim C5 \\sim C4 \\sim C3: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C15(H15A,H15B), C16(H16A,
 H16B), C23(H23A,H23B), C24(H24A,H24B), C31(H31A,H31B), C32(H32A,H32B),
 C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7A), C8(H8), C10(H10A), C11(H11A), C13(H13), C14(H14), C18(H18), C19(H19),
  C21(H21), C22(H22), C26(H26), C27(H27), C29(H29), C30(H30), C34(H34),
 C35(H35), C37(H37), C38(H38)
3.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C)
3.d Boron cage BH refined with riding coordinates:
 B2(H2), B6(H6), B7(H7), B8(H8A), B9(H9), B10(H10), B11(H11)
;
_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
F1 F 1.3804(2) -0.02858(11) 0.31419(17) 0.1127(10) Uani 1 d . . .
F2 F 0.2174(3) 0.10899(12) -0.37038(14) 0.1076(9) Uani 1 d . . .
F3 F 0.3533(3) 0.48554(9) -0.09338(17) 0.1223(11) Uani 1 d . . .
F4 F 1.3544(2) 0.34324(11) 0.25045(19) 0.1208(11) Uani 1 d . . .
O1 O 0.7776(2) 0.20063(9) -0.00191(14) 0.0614(7) Uani 1 d . . .
N1 N 0.8049(3) 0.11473(10) -0.01763(16) 0.0548(8) Uani 1 d . . .
C1 C 0.6553(3) 0.14785(11) 0.06667(18) 0.0438(8) Uani 1 d . . .
C2 C 0.7491(3) 0.15545(13) 0.01309(18) 0.0482(8) Uani 1 d . . .
C3 C 0.9011(4) 0.12838(15) -0.0637(3) 0.0853(13) Uani 1 d . . .
H3A H 0.9760 0.1463 -0.0368 0.102 Uiso 1 calc . . R
H3B H 0.8624 0.1509 -0.1028 0.102 Uiso 1 calc . . R
C4 C 0.9397(6) 0.07633(19) -0.0906(3) 0.1195(17) Uani 1 d . . .
H4A H 0.9284 0.0767 -0.1424 0.143 Uiso 1 calc . . R
H4B H 1.0311 0.0693 -0.0726 0.143 Uiso 1 calc . . R
C5 C 0.8670(8) 0.0402(2) -0.0692(4) 0.150(2) Uani 1 d . . .
H5A H 0.9230 0.0115 -0.0489 0.181 Uiso 1 calc . . R
H5B H 0.8097 0.0263 -0.1105 0.181 Uiso 1 calc . . R
C6 C 0.7854(5) 0.05728(14) -0.0159(3) 0.0908(13) Uani 1 d . . .
H6A H 0.6942 0.0478 -0.0303 0.109 Uiso 1 calc . . R
H6B H 0.8169 0.0427 0.0309 0.109 Uiso 1 calc . . R
C7 C 0.8535(3) 0.09635(13) 0.1667(2) 0.0564(9) Uani 1 d . . .
H7A H 0.9191 0.1142 0.1481 0.068 Uiso 1 calc . . R
C8 C 0.8879(3) 0.05439(13) 0.2059(2) 0.0583(9) Uani 1 d . . .
H8 H 0.8190 0.0355 0.2197 0.070 Uiso 1 calc . . R
C9 C 1.0200(3) 0.03271(12) 0.23141(19) 0.0521(9) Uani 1 d . . .
C10 C 1.1350(4) 0.05452(13) 0.2159(2) 0.0648(10) Uani 1 d . . .
H10A H 1.1307 0.0840 0.1864 0.078 Uiso 1 calc . . R
C11 C 1.2552(4) 0.03378(15) 0.2430(2) 0.0733(12) Uani 1 d . . .
H11A H 1.3314 0.0487 0.2317 0.088 Uiso 1 calc . . R
C12 C 1.2607(4) -0.00818(15) 0.2859(2) 0.0676(11) Uani 1 d . . .
C13 C 1.1520(4) -0.03151(15) 0.3039(2) 0.0794(13) Uani 1 d . . .
H13 H 1.1585 -0.0606 0.3341 0.095 Uiso 1 calc . . R
C14 C 1.0328(4) -0.01057(14) 0.2760(2) 0.0724(12) Uani 1 d . . .
H14 H 0.9575 -0.0262 0.2875 0.087 Uiso 1 calc . . R
C15 C 0.4398(4) 0.13365(15) -0.0467(2) 0.0633(10) Uani 1 d . . .
H15A H 0.4197 0.1689 -0.0651 0.076 Uiso 1 calc . . R
H15B H 0.5123 0.1207 -0.0685 0.076 Uiso 1 calc . . R
C16 C 0.3256(4) 0.10002(18) -0.0714(2) 0.0806(13) Uani 1 d . . .
H16A H 0.2515 0.1125 -0.0504 0.097 Uiso 1 calc . . R
H16B H 0.3447 0.0642 -0.0548 0.097 Uiso 1 calc . . R
C17 C 0.2891(4) 0.09959(15) -0.1510(2) 0.0606(10) Uani 1 d . . .
C18 C 0.3486(4) 0.06652(15) -0.1929(3) 0.0706(11) Uani 1 d . . .
H18 H 0.4074 0.0415 -0.1710 0.085 Uiso 1 calc . . R
C19 C 0.3247(4) 0.06875(16) -0.2663(3) 0.0706(11) Uani 1 d . . .
H19 H 0.3656 0.0456 -0.2938 0.085 Uiso 1 calc . . R
C20 C 0.2401(4) 0.10558(17) -0.2973(2) 0.0646(10) Uani 1 d . . .
C21 C 0.1757(4) 0.13921(16) -0.2597(3) 0.0713(11) Uani 1 d . . .
H21 H 0.1165 0.1637 -0.2826 0.086 Uiso 1 calc . . R
C22 C 0.2006(4) 0.13595(15) -0.1864(2) 0.0674(11) Uani 1 d . . .
H22 H 0.1572 0.1587 -0.1596 0.081 Uiso 1 calc . . R
C23 C 0.5398(3) 0.25348(12) 0.02421(19) 0.0504(8) Uani 1 d . . .
H23A H 0.6087 0.2777 0.0438 0.060 Uiso 1 calc . . R
H23B H 0.5532 0.2441 -0.0237 0.060 Uiso 1 calc . . R
C24 C 0.4070(4) 0.28083(14) 0.0207(3) 0.0750(12) Uani 1 d . . .
H24A H 0.3407 0.2589 -0.0070 0.090 Uiso 1 calc . . R
H24B H 0.3862 0.2832 0.0687 0.090 Uiso 1 calc . . R
C25 C 0.3993(3) 0.33547(14) -0.0115(2) 0.0585(10) Uani 1 d . . .
C26 C 0.3597(4) 0.34360(15) -0.0827(2) 0.0731(11) Uani 1 d . . .
H26 H 0.3417 0.3147 -0.1129 0.088 Uiso 1 calc . . R
C27 C 0.3459(4) 0.39428(16) -0.1110(2) 0.0792(12) Uani 1 d . . .
H27 H 0.3195 0.3994 -0.1597 0.095 Uiso 1 calc . . R
C28 C 0.3714(4) 0.43579(15) -0.0668(3) 0.0769(12) Uani 1 d . . .
C29 C 0.4120(5) 0.43001(17) 0.0041(3) 0.0863(13) Uani 1 d . . .
H29 H 0.4296 0.4592 0.0339 0.104 Uiso 1 calc . . R
C30 C 0.4263(4) 0.37952(18) 0.0307(2) 0.0812(12) Uani 1 d . . .
H30 H 0.4556 0.3749 0.0793 0.097 Uiso 1 calc . . R
C31 C 0.8124(3) 0.22701(12) 0.15350(18) 0.0488(8) Uani 1 d . . .
H31A H 0.8740 0.2153 0.1232 0.059 Uiso 1 calc . . R
H31B H 0.7844 0.2623 0.1384 0.059 Uiso 1 calc . . R
C32 C 0.8836(3) 0.22957(14) 0.23077(19) 0.0557(9) Uani 1 d . . .
H32A H 0.8267 0.2460 0.2604 0.067 Uiso 1 calc . . R
H32B H 0.9025 0.1940 0.2483 0.067 Uiso 1 calc . . R
C33 C 1.0099(3) 0.26039(13) 0.23693(19) 0.0532(9) Uani 1 d . . .
C34 C 1.0239(3) 0.30916(15) 0.2689(2) 0.0696(11) Uani 1 d . . .
H34 H 0.9539 0.3235 0.2877 0.083 Uiso 1 calc . . R
C35 C 1.1389(4) 0.33725(16) 0.2740(3) 0.0860(14) Uani 1 d . . .
H35 H 1.1471 0.3701 0.2959 0.103 Uiso 1 calc . . R
C36 C 1.2403(4) 0.31577(17) 0.2461(2) 0.0735(12) Uani 1 d . . .
C37 C 1.2315(4) 0.26892(18) 0.2132(3) 0.0795(13) Uani 1 d . . .
H37 H 1.3016 0.2554 0.1937 0.095 Uiso 1 calc . . R
C38 C 1.1154(3) 0.24102(15) 0.2091(2) 0.0707(12) Uani 1 d . . .
H38 H 1.1086 0.2082 0.1869 0.085 Uiso 1 calc . . R
B1 B 0.7113(4) 0.11863(14) 0.1488(2) 0.0527(10) Uani 1 d . . .
B2 B 0.5857(4) 0.08803(15) 0.0864(2) 0.0579(11) Uani 1 d . . .
H2 H 0.6031 0.0501 0.0612 0.070 Uiso 1 calc . . R
B3 B 0.4890(4) 0.13846(15) 0.0369(2) 0.0517(10) Uani 1 d . . .
B4 B 0.5489(3) 0.20170(14) 0.0722(2) 0.0445(9) Uani 1 d . . .
B5 B 0.6881(3) 0.18898(14) 0.1412(2) 0.0450(9) Uani 1 d . . .
B6 B 0.6285(4) 0.15333(14) 0.2103(2) 0.0487(9) Uani 1 d . . .
H6 H 0.6734 0.1581 0.2665 0.058 Uiso 1 calc . . R
B7 B 0.5674(4) 0.09191(14) 0.1766(2) 0.0554(11) Uani 1 d . . .
H7 H 0.5728 0.0567 0.2109 0.066 Uiso 1 calc . . R
B8 B 0.4333(4) 0.10352(16) 0.1085(2) 0.0571(11) Uani 1 d . . .
H8A H 0.3509 0.0757 0.0981 0.069 Uiso 1 calc . . R
B9 B 0.4097(4) 0.17240(15) 0.0998(2) 0.0499(10) Uani 1 d . . .
H9 H 0.3116 0.1894 0.0838 0.060 Uiso 1 calc . . R
B10 B 0.5314(3) 0.20359(14) 0.1633(2) 0.0450(9) Uani 1 d . . .
H10 H 0.5132 0.2412 0.1890 0.054 Uiso 1 calc . . R
B11 B 0.4572(4) 0.14395(14) 0.1856(2) 0.0529(10) Uani 1 d . . .
H11 H 0.3905 0.1429 0.2253 0.064 Uiso 1 calc . . R
N2 N 0.9020(3) 0.35124(12) -0.05022(19) 0.0730(10) Uani 1 d . . .
C39 C 0.9025(6) 0.4104(2) -0.0617(3) 0.1184(19) Uani 1 d . . .
H39A H 0.8746 0.4173 -0.1121 0.142 Uiso 1 calc . . R
H39B H 0.9918 0.4229 -0.0496 0.142 Uiso 1 calc . . R
C40 C 0.8157(10) 0.4427(3) -0.0192(5) 0.205(4) Uani 1 d . . .
H40A H 0.7255 0.4338 -0.0347 0.308 Uiso 1 calc . . GR
H40B H 0.8286 0.4797 -0.0269 0.308 Uiso 1 calc . . GR
H40C H 0.8389 0.4349 0.0307 0.308 Uiso 1 calc . . GR
C41 C 0.9439(7) 0.3378(3) 0.0263(4) 0.133(2) Uani 1 d . . .
H41A H 0.8795 0.3518 0.0534 0.159 Uiso 1 calc . . R
H41B H 0.9434 0.2997 0.0311 0.159 Uiso 1 calc . . R
C42 C 1.0745(10) 0.3575(5) 0.0589(5) 0.234(5) Uani 1 d . . .
H42A H 1.1403 0.3421 0.0348 0.351 Uiso 1 calc . . GR
H42B H 1.0911 0.3479 0.1084 0.351 Uiso 1 calc . . GR
H42C H 1.0769 0.3952 0.0545 0.351 Uiso 1 calc . . GR
C43 C 0.9877(6) 0.3285(2) -0.0976(3) 0.1169(19) Uani 1 d . . .
H43A H 1.0743 0.3436 -0.0847 0.140 Uiso 1 calc . . R
H43B H 0.9548 0.3395 -0.1461 0.140 Uiso 1 calc . . R
C44 C 1.0013(8) 0.2694(2) -0.0972(5) 0.176(3) Uani 1 d . . .
H44A H 1.0553 0.2590 -0.1316 0.265 Uiso 1 calc . . GR
H44B H 0.9163 0.2536 -0.1092 0.265 Uiso 1 calc . . GR
H44C H 1.0409 0.2579 -0.0505 0.265 Uiso 1 calc . . GR
C45 C 0.7633(6) 0.3309(2) -0.0678(4) 0.129(2) Uani 1 d . . .
H45A H 0.7653 0.2928 -0.0625 0.155 Uiso 1 calc . . R
H45B H 0.7134 0.3449 -0.0328 0.155 Uiso 1 calc . . R
C46 C 0.6912(8) 0.3439(4) -0.1411(5) 0.227(5) Uani 1 d . . .
H46A H 0.7426 0.3329 -0.1764 0.341 Uiso 1 calc . . GR
H46B H 0.6764 0.3812 -0.1448 0.341 Uiso 1 calc . . GR
H46C H 0.6087 0.3257 -0.1487 0.341 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
F1 C12 1.371(4) . ?
F2 C20 1.372(4) . ?
F3 C28 1.360(4) . ?
F4 C36 1.362(4) . ?
O1 C2 1.227(3) . ?
N1 C2 1.358(4) . ?
N1 C3 1.465(4) . ?
N1 C6 1.472(4) . ?
C1 C2 1.524(4) . ?
C1 B1 1.740(5) . ?
C1 B2 1.745(5) . ?
C1 B3 1.740(5) . ?
C1 B4 1.767(5) . ?
C1 B5 1.746(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.492(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.291(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.481(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9300 . ?
C7 C8 1.314(4) . ?
C7 B1 1.562(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.481(5) . ?
C9 C10 1.384(5) . ?
C9 C14 1.379(5) . ?
C10 H10A 0.9300 . ?
C10 C11 1.373(5) . ?
C11 H11A 0.9300 . ?
C11 C12 1.334(5) . ?
C12 C13 1.361(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(5) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.472(5) . ?
C15 B3 1.591(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.498(5) . ?
C17 C18 1.367(5) . ?
C17 C22 1.394(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.349(5) . ?
C20 C21 1.353(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(6) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.530(5) . ?
C23 B4 1.592(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.511(5) . ?
C25 C26 1.363(5) . ?
C25 C30 1.377(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.345(6) . ?
C28 C29 1.353(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(6) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.534(5) . ?
C31 B5 1.595(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.511(4) . ?
C33 C34 1.375(5) . ?
C33 C38 1.376(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.361(5) . ?
C36 C37 1.338(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(5) . ?
C38 H38 0.9300 . ?
B1 B2 1.791(6) . ?
B1 B5 1.803(5) . ?
B1 B6 1.784(5) . ?
B1 B7 1.789(5) . ?
B2 H2 1.1000 . ?
B2 B3 1.794(6) . ?
B2 B7 1.754(6) . ?
B2 B8 1.738(6) . ?
B3 B4 1.809(5) . ?
B3 B8 1.792(5) . ?
B3 B9 1.775(6) . ?
B4 B5 1.815(5) . ?
B4 B9 1.771(5) . ?
B4 B10 1.765(5) . ?
B5 B6 1.780(5) . ?
B5 B10 1.776(5) . ?
B6 H6 1.1000 . ?
B6 B7 1.762(5) . ?
B6 B10 1.774(5) . ?
B6 B11 1.776(6) . ?
B7 H7 1.1000 . ?
B7 B8 1.765(6) . ?
B7 B11 1.769(5) . ?
B8 H8A 1.1000 . ?
B8 B9 1.767(6) . ?
B8 B11 1.771(6) . ?
B9 H9 1.1000 . ?
B9 B10 1.784(6) . ?
B9 B11 1.776(6) . ?
B10 H10 1.1000 . ?
B10 B11 1.777(5) . ?
B11 H11 1.1000 . ?
N2 C39 1.516(6) . ?
N2 C41 1.488(7) . ?
N2 C43 1.476(6) . ?
N2 C45 1.512(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.535(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.481(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.504(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.506(10) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
C2 N1 C3 116.8(3) . . ?
C2 N1 C6 132.4(3) . . ?
C3 N1 C6 110.8(3) . . ?
C2 C1 B1 119.6(3) . . ?
C2 C1 B2 125.5(3) . . ?
C2 C1 B3 120.1(3) . . ?
C2 C1 B4 114.2(2) . . ?
C2 C1 B5 113.7(2) . . ?
B1 C1 B2 61.9(2) . . ?
B1 C1 B4 113.4(3) . . ?
B1 C1 B5 62.3(2) . . ?
B2 C1 B4 112.1(2) . . ?
B2 C1 B5 112.3(3) . . ?
B3 C1 B1 113.9(2) . . ?
B3 C1 B2 62.0(2) . . ?
B3 C1 B4 62.1(2) . . ?
B3 C1 B5 113.6(2) . . ?
B5 C1 B4 62.2(2) . . ?
O1 C2 N1 118.5(3) . . ?
O1 C2 C1 118.3(3) . . ?
N1 C2 C1 123.3(3) . . ?
N1 C3 H3A 111.0 . . ?
N1 C3 H3B 111.0 . . ?
N1 C3 C4 103.8(3) . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 C3 108.6(4) . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C4 C5 C6 115.5(5) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
N1 C6 C5 100.4(3) . . ?
N1 C6 H6A 111.7 . . ?
N1 C6 H6B 111.7 . . ?
C5 C6 H6A 111.7 . . ?
C5 C6 H6B 111.7 . . ?
H6A C6 H6B 109.5 . . ?
C8 C7 H7A 117.4 . . ?
C8 C7 B1 125.2(3) . . ?
B1 C7 H7A 117.4 . . ?
C7 C8 H8 115.2 . . ?
C7 C8 C9 129.7(3) . . ?
C9 C8 H8 115.2 . . ?
C10 C9 C8 124.1(3) . . ?
C14 C9 C8 119.4(3) . . ?
C14 C9 C10 116.4(3) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10A 119.2 . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 C10 118.8(4) . . ?
C12 C11 H11A 120.6 . . ?
C11 C12 F1 119.2(3) . . ?
C11 C12 C13 122.9(4) . . ?
C13 C12 F1 117.9(3) . . ?
C12 C13 H13 121.2 . . ?
C12 C13 C14 117.5(4) . . ?
C14 C13 H13 121.2 . . ?
C9 C14 H14 118.7 . . ?
C13 C14 C9 122.7(3) . . ?
C13 C14 H14 118.7 . . ?
H15A C15 H15B 107.1 . . ?
C16 C15 H15A 107.7 . . ?
C16 C15 H15B 107.7 . . ?
C16 C15 B3 118.4(3) . . ?
B3 C15 H15A 107.7 . . ?
B3 C15 H15B 107.7 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C15 C16 C17 112.7(3) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 C22 116.6(4) . . ?
C22 C17 C16 121.5(4) . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.5(4) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 118.0(4) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 F2 118.6(4) . . ?
C19 C20 C21 123.1(4) . . ?
C21 C20 F2 118.2(4) . . ?
C20 C21 H21 121.1 . . ?
C20 C21 C22 117.7(4) . . ?
C22 C21 H21 121.1 . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122.0(4) . . ?
C21 C22 H22 119.0 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C24 C23 B4 111.7(3) . . ?
B4 C23 H23A 109.3 . . ?
B4 C23 H23B 109.3 . . ?
C23 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 115.0(3) . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C26 C25 C24 121.8(4) . . ?
C26 C25 C30 117.1(4) . . ?
C30 C25 C24 121.0(4) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(4) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(4) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 F3 119.6(4) . . ?
C27 C28 C29 122.3(4) . . ?
C29 C28 F3 118.1(4) . . ?
C28 C29 H29 121.2 . . ?
C28 C29 C30 117.6(4) . . ?
C30 C29 H29 121.2 . . ?
C25 C30 H30 118.6 . . ?
C29 C30 C25 122.8(4) . . ?
C29 C30 H30 118.6 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C32 C31 B5 114.8(3) . . ?
B5 C31 H31A 108.6 . . ?
B5 C31 H31B 108.6 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 112.0(3) . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 C38 117.1(3) . . ?
C38 C33 C32 121.0(3) . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.7(3) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.5(4) . . ?
C36 C35 H35 120.8 . . ?
C35 C36 F4 119.0(4) . . ?
C37 C36 F4 118.5(4) . . ?
C37 C36 C35 122.5(4) . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118.3(4) . . ?
C38 C37 H37 120.8 . . ?
C33 C38 C37 122.0(3) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C1 B1 B2 59.2(2) . . ?
C1 B1 B5 59.04(19) . . ?
C1 B1 B6 104.4(2) . . ?
C1 B1 B7 104.5(3) . . ?
C7 B1 C1 121.1(3) . . ?
C7 B1 B2 123.2(3) . . ?
C7 B1 B5 119.0(3) . . ?
C7 B1 B6 124.7(3) . . ?
C7 B1 B7 126.7(3) . . ?
B2 B1 B5 107.6(3) . . ?
B6 B1 B2 105.8(3) . . ?
B6 B1 B5 59.5(2) . . ?
B6 B1 B7 59.1(2) . . ?
B7 B1 B2 58.7(2) . . ?
B7 B1 B5 107.0(2) . . ?
C1 B2 B1 58.9(2) . . ?
C1 B2 H2 124.4 . . ?
C1 B2 B3 58.9(2) . . ?
C1 B2 B7 105.8(3) . . ?
B1 B2 H2 120.9 . . ?
B1 B2 B3 108.9(3) . . ?
B3 B2 H2 120.8 . . ?
B7 B2 B1 60.6(2) . . ?
B7 B2 H2 121.5 . . ?
B7 B2 B3 109.5(3) . . ?
B8 B2 C1 106.0(3) . . ?
B8 B2 B1 109.5(3) . . ?
B8 B2 H2 121.3 . . ?
B8 B2 B3 60.9(2) . . ?
B8 B2 B7 60.7(2) . . ?
C1 B3 B2 59.1(2) . . ?
C1 B3 B4 59.70(19) . . ?
C1 B3 B8 104.0(3) . . ?
C1 B3 B9 104.7(3) . . ?
C15 B3 C1 118.6(3) . . ?
C15 B3 B2 122.1(3) . . ?
C15 B3 B4 118.3(3) . . ?
C15 B3 B8 128.8(3) . . ?
C15 B3 B9 126.7(3) . . ?
B2 B3 B4 107.9(3) . . ?
B8 B3 B2 58.0(2) . . ?
B8 B3 B4 106.8(3) . . ?
B9 B3 B2 105.8(3) . . ?
B9 B3 B4 59.2(2) . . ?
B9 B3 B8 59.4(2) . . ?
C1 B4 B3 58.2(2) . . ?
C1 B4 B5 58.3(2) . . ?
C1 B4 B9 103.7(2) . . ?
C23 B4 C1 125.7(3) . . ?
C23 B4 B3 122.2(3) . . ?
C23 B4 B5 121.8(3) . . ?
C23 B4 B9 122.5(3) . . ?
C23 B4 B10 122.1(3) . . ?
B3 B4 B5 107.2(3) . . ?
B9 B4 B3 59.4(2) . . ?
B9 B4 B5 107.6(3) . . ?
B10 B4 C1 103.9(3) . . ?
B10 B4 B3 107.8(2) . . ?
B10 B4 B5 59.4(2) . . ?
B10 B4 B9 60.6(2) . . ?
C1 B5 B1 58.7(2) . . ?
C1 B5 B4 59.5(2) . . ?
C1 B5 B6 104.3(2) . . ?
C1 B5 B10 104.4(2) . . ?
C31 B5 C1 121.9(3) . . ?
C31 B5 B1 119.5(3) . . ?
C31 B5 B4 121.8(3) . . ?
C31 B5 B6 124.3(3) . . ?
C31 B5 B10 125.8(3) . . ?
B1 B5 B4 108.3(3) . . ?
B6 B5 B1 59.7(2) . . ?
B6 B5 B4 107.1(2) . . ?
B10 B5 B1 107.6(2) . . ?
B10 B5 B4 58.9(2) . . ?
B10 B5 B6 59.8(2) . . ?
B1 B6 H6 121.0 . . ?
B5 B6 B1 60.8(2) . . ?
B5 B6 H6 121.1 . . ?
B7 B6 B1 60.6(2) . . ?
B7 B6 B5 109.1(3) . . ?
B7 B6 H6 121.4 . . ?
B7 B6 B10 108.1(3) . . ?
B7 B6 B11 60.0(2) . . ?
B10 B6 B1 108.5(3) . . ?
B10 B6 B5 59.9(2) . . ?
B10 B6 H6 121.8 . . ?
B10 B6 B11 60.1(2) . . ?
B11 B6 B1 108.9(3) . . ?
B11 B6 B5 108.7(3) . . ?
B11 B6 H6 121.4 . . ?
B1 B7 H7 121.0 . . ?
B2 B7 B1 60.7(2) . . ?
B2 B7 B6 108.4(3) . . ?
B2 B7 H7 121.9 . . ?
B2 B7 B8 59.2(2) . . ?
B2 B7 B11 107.8(3) . . ?
B6 B7 B1 60.3(2) . . ?
B6 B7 H7 121.4 . . ?
B6 B7 B8 108.3(3) . . ?
B6 B7 B11 60.4(2) . . ?
B8 B7 B1 108.4(3) . . ?
B8 B7 H7 121.9 . . ?
B8 B7 B11 60.1(2) . . ?
B11 B7 B1 108.9(3) . . ?
B11 B7 H7 121.4 . . ?
B2 B8 B3 61.1(2) . . ?
B2 B8 B7 60.1(2) . . ?
B2 B8 H8A 121.2 . . ?
B2 B8 B9 108.5(3) . . ?
B2 B8 B11 108.4(3) . . ?
B3 B8 H8A 121.0 . . ?
B7 B8 B3 109.1(3) . . ?
B7 B8 H8A 121.4 . . ?
B7 B8 B9 108.3(3) . . ?
B7 B8 B11 60.0(2) . . ?
B9 B8 B3 59.8(2) . . ?
B9 B8 H8A 121.7 . . ?
B9 B8 B11 60.3(2) . . ?
B11 B8 B3 108.7(3) . . ?
B11 B8 H8A 121.5 . . ?
B3 B9 H9 120.6 . . ?
B3 B9 B10 108.5(3) . . ?
B3 B9 B11 109.2(3) . . ?
B4 B9 B3 61.4(2) . . ?
B4 B9 H9 120.8 . . ?
B4 B9 B10 59.6(2) . . ?
B4 B9 B11 108.7(3) . . ?
B8 B9 B3 60.8(2) . . ?
B8 B9 B4 109.6(3) . . ?
B8 B9 H9 121.3 . . ?
B8 B9 B10 107.6(3) . . ?
B8 B9 B11 60.0(2) . . ?
B10 B9 H9 122.3 . . ?
B11 B9 H9 121.4 . . ?
B11 B9 B10 59.9(2) . . ?
B4 B10 B5 61.7(2) . . ?
B4 B10 B6 109.6(3) . . ?
B4 B10 B9 59.9(2) . . ?
B4 B10 H10 120.5 . . ?
B4 B10 B11 108.9(3) . . ?
B5 B10 B9 108.8(3) . . ?
B5 B10 H10 120.7 . . ?
B5 B10 B11 108.9(3) . . ?
B6 B10 B5 60.2(2) . . ?
B6 B10 B9 107.7(3) . . ?
B6 B10 H10 121.5 . . ?
B6 B10 B11 60.0(2) . . ?
B9 B10 H10 122.1 . . ?
B11 B10 B9 59.8(2) . . ?
B11 B10 H10 121.5 . . ?
B6 B11 B10 59.9(2) . . ?
B6 B11 H11 122.0 . . ?
B7 B11 B6 59.6(2) . . ?
B7 B11 B8 59.8(2) . . ?
B7 B11 B9 107.7(3) . . ?
B7 B11 B10 107.6(3) . . ?
B7 B11 H11 122.0 . . ?
B8 B11 B6 107.4(3) . . ?
B8 B11 B9 59.8(2) . . ?
B8 B11 B10 107.8(3) . . ?
B8 B11 H11 122.0 . . ?
B9 B11 B6 107.9(3) . . ?
B9 B11 B10 60.3(2) . . ?
B9 B11 H11 121.7 . . ?
B10 B11 H11 121.7 . . ?
C41 N2 C39 111.1(4) . . ?
C41 N2 C45 104.9(4) . . ?
C43 N2 C39 106.5(4) . . ?
C43 N2 C41 113.3(4) . . ?
C43 N2 C45 111.9(4) . . ?
C45 N2 C39 109.3(4) . . ?
N2 C39 H39A 108.3 . . ?
N2 C39 H39B 108.3 . . ?
N2 C39 C40 115.9(5) . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 H41A 108.3 . . ?
N2 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C42 C41 N2 115.8(6) . . ?
C42 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 H43A 108.1 . . ?
N2 C43 H43B 108.1 . . ?
N2 C43 C44 116.8(5) . . ?
H43A C43 H43B 107.3 . . ?
C44 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C45 H45A 108.2 . . ?
N2 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 N2 116.3(5) . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
F1 C12 C13 C14 179.4(4) . . . . ?
F2 C20 C21 C22 -179.1(3) . . . . ?
F3 C28 C29 C30 178.1(4) . . . . ?
F4 C36 C37 C38 179.8(4) . . . . ?
N1 C3 C4 C5 5.8(8) . . . . ?
C1 B1 B2 B3 -32.5(2) . . . . ?
C1 B1 B2 B7 -134.8(3) . . . . ?
C1 B1 B2 B8 -97.4(3) . . . . ?
C1 B1 B5 C31 -111.5(3) . . . . ?
C1 B1 B5 B4 34.2(2) . . . . ?
C1 B1 B5 B6 133.7(3) . . . . ?
C1 B1 B5 B10 96.4(3) . . . . ?
C1 B1 B6 B5 -39.8(2) . . . . ?
C1 B1 B6 B7 98.5(3) . . . . ?
C1 B1 B6 B10 -2.3(3) . . . . ?
C1 B1 B6 B11 61.5(3) . . . . ?
C1 B1 B7 B2 39.1(2) . . . . ?
C1 B1 B7 B6 -98.4(3) . . . . ?
C1 B1 B7 B8 2.7(3) . . . . ?
C1 B1 B7 B11 -61.2(3) . . . . ?
C1 B2 B3 C15 106.5(3) . . . . ?
C1 B2 B3 B4 -35.8(2) . . . . ?
C1 B2 B3 B8 -134.8(3) . . . . ?
C1 B2 B3 B9 -97.9(3) . . . . ?
C1 B2 B7 B1 -39.2(2) . . . . ?
C1 B2 B7 B6 -0.9(4) . . . . ?
C1 B2 B7 B8 99.8(3) . . . . ?
C1 B2 B7 B11 63.0(3) . . . . ?
C1 B2 B8 B3 39.2(3) . . . . ?
C1 B2 B8 B7 -99.4(3) . . . . ?
C1 B2 B8 B9 1.5(4) . . . . ?
C1 B2 B8 B11 -62.4(4) . . . . ?
C1 B3 B4 C23 114.9(3) . . . . ?
C1 B3 B4 B5 -33.0(2) . . . . ?
C1 B3 B4 B9 -133.6(3) . . . . ?
C1 B3 B4 B10 -95.7(3) . . . . ?
C1 B3 B8 B2 -38.9(3) . . . . ?
C1 B3 B8 B7 -1.5(3) . . . . ?
C1 B3 B8 B9 99.0(3) . . . . ?
C1 B3 B8 B11 62.3(3) . . . . ?
C1 B3 B9 B4 40.3(2) . . . . ?
C1 B3 B9 B8 -97.7(3) . . . . ?
C1 B3 B9 B10 2.6(3) . . . . ?
C1 B3 B9 B11 -61.1(3) . . . . ?
C1 B4 B5 C31 110.8(3) . . . . ?
C1 B4 B5 B1 -33.9(2) . . . . ?
C1 B4 B5 B6 -96.9(3) . . . . ?
C1 B4 B5 B10 -133.8(2) . . . . ?
C1 B4 B9 B3 -39.3(3) . . . . ?
C1 B4 B9 B8 -1.0(4) . . . . ?
C1 B4 B9 B10 98.4(3) . . . . ?
C1 B4 B9 B11 62.9(3) . . . . ?
C1 B4 B10 B5 39.3(2) . . . . ?
C1 B4 B10 B6 1.5(3) . . . . ?
C1 B4 B10 B9 -98.1(2) . . . . ?
C1 B4 B10 B11 -62.5(3) . . . . ?
C1 B5 B6 B1 39.6(2) . . . . ?
C1 B5 B6 B7 1.8(3) . . . . ?
C1 B5 B6 B10 -98.5(3) . . . . ?
C1 B5 B6 B11 -62.0(3) . . . . ?
C1 B5 B10 B4 -39.9(2) . . . . ?
C1 B5 B10 B6 98.4(3) . . . . ?
C1 B5 B10 B9 -1.7(3) . . . . ?
C1 B5 B10 B11 61.9(3) . . . . ?
C2 N1 C3 C4 -178.1(4) . . . . ?
C2 N1 C6 C5 172.8(5) . . . . ?
C2 C1 B1 C7 -4.4(4) . . . . ?
C2 C1 B1 B2 -117.0(3) . . . . ?
C2 C1 B1 B5 102.9(3) . . . . ?
C2 C1 B1 B6 143.0(3) . . . . ?
C2 C1 B1 B7 -155.8(3) . . . . ?
C2 C1 B2 B1 107.9(4) . . . . ?
C2 C1 B2 B3 -108.5(4) . . . . ?
C2 C1 B2 B7 147.9(3) . . . . ?
C2 C1 B2 B8 -148.7(3) . . . . ?
C2 C1 B3 C15 4.6(4) . . . . ?
C2 C1 B3 B2 116.9(3) . . . . ?
C2 C1 B3 B4 -103.3(3) . . . . ?
C2 C1 B3 B8 155.2(3) . . . . ?
C2 C1 B3 B9 -143.3(3) . . . . ?
C2 C1 B4 C23 3.5(4) . . . . ?
C2 C1 B4 B3 112.6(3) . . . . ?
C2 C1 B4 B5 -105.1(3) . . . . ?
C2 C1 B4 B9 152.5(3) . . . . ?
C2 C1 B4 B10 -144.9(3) . . . . ?
C2 C1 B5 C31 -4.8(4) . . . . ?
C2 C1 B5 B1 -112.3(3) . . . . ?
C2 C1 B5 B4 106.0(3) . . . . ?
C2 C1 B5 B6 -152.4(3) . . . . ?
C2 C1 B5 B10 145.6(3) . . . . ?
C3 N1 C2 O1 3.3(5) . . . . ?
C3 N1 C2 C1 -175.3(4) . . . . ?
C3 N1 C6 C5 -5.2(6) . . . . ?
C3 C4 C5 C6 -10.1(10) . . . . ?
C4 C5 C6 N1 9.6(9) . . . . ?
C6 N1 C2 O1 -174.6(4) . . . . ?
C6 N1 C2 C1 6.9(6) . . . . ?
C6 N1 C3 C4 0.2(6) . . . . ?
C7 C8 C9 C10 -1.0(6) . . . . ?
C7 C8 C9 C14 176.1(4) . . . . ?
C7 B1 B2 C1 -109.2(4) . . . . ?
C7 B1 B2 B3 -141.7(3) . . . . ?
C7 B1 B2 B7 116.0(4) . . . . ?
C7 B1 B2 B8 153.4(3) . . . . ?
C7 B1 B5 C1 110.9(4) . . . . ?
C7 B1 B5 C31 -0.6(5) . . . . ?
C7 B1 B5 B4 145.1(3) . . . . ?
C7 B1 B5 B6 -115.4(4) . . . . ?
C7 B1 B5 B10 -152.7(3) . . . . ?
C7 B1 B6 B5 106.0(4) . . . . ?
C7 B1 B6 B7 -115.7(4) . . . . ?
C7 B1 B6 B10 143.6(3) . . . . ?
C7 B1 B6 B11 -152.6(3) . . . . ?
C7 B1 B7 B2 -110.2(4) . . . . ?
C7 B1 B7 B6 112.4(4) . . . . ?
C7 B1 B7 B8 -146.6(4) . . . . ?
C7 B1 B7 B11 149.6(4) . . . . ?
C8 C7 B1 C1 -145.3(4) . . . . ?
C8 C7 B1 B2 -74.0(5) . . . . ?
C8 C7 B1 B5 145.3(4) . . . . ?
C8 C7 B1 B6 74.1(5) . . . . ?
C8 C7 B1 B7 -0.7(6) . . . . ?
C8 C9 C10 C11 177.8(4) . . . . ?
C8 C9 C14 C13 -177.4(4) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C10 C9 C14 C13 -0.1(6) . . . . ?
C10 C11 C12 F1 -178.9(4) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C13 C14 C9 -0.4(7) . . . . ?
C14 C9 C10 C11 0.6(6) . . . . ?
C15 C16 C17 C18 84.5(5) . . . . ?
C15 C16 C17 C22 -90.0(5) . . . . ?
C15 B3 B4 C1 -108.4(3) . . . . ?
C15 B3 B4 C23 6.6(4) . . . . ?
C15 B3 B4 B5 -141.4(3) . . . . ?
C15 B3 B4 B9 118.0(4) . . . . ?
C15 B3 B4 B10 156.0(3) . . . . ?
C15 B3 B8 B2 107.5(4) . . . . ?
C15 B3 B8 B7 144.9(4) . . . . ?
C15 B3 B8 B9 -114.6(4) . . . . ?
C15 B3 B8 B11 -151.2(4) . . . . ?
C15 B3 B9 B4 -104.2(4) . . . . ?
C15 B3 B9 B8 117.8(4) . . . . ?
C15 B3 B9 B10 -141.8(3) . . . . ?
C15 B3 B9 B11 154.5(3) . . . . ?
C16 C15 B3 C1 148.3(4) . . . . ?
C16 C15 B3 B2 78.7(5) . . . . ?
C16 C15 B3 B4 -142.7(4) . . . . ?
C16 C15 B3 B8 6.0(6) . . . . ?
C16 C15 B3 B9 -71.6(5) . . . . ?
C16 C17 C18 C19 -174.1(3) . . . . ?
C16 C17 C22 C21 173.7(3) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C18 C17 C22 C21 -1.1(5) . . . . ?
C18 C19 C20 F2 178.7(3) . . . . ?
C18 C19 C20 C21 -1.8(6) . . . . ?
C19 C20 C21 C22 1.4(6) . . . . ?
C20 C21 C22 C17 0.1(6) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
C23 C24 C25 C26 91.2(5) . . . . ?
C23 C24 C25 C30 -91.9(5) . . . . ?
C23 B4 B5 C1 -115.1(3) . . . . ?
C23 B4 B5 C31 -4.3(5) . . . . ?
C23 B4 B5 B1 -149.0(3) . . . . ?
C23 B4 B5 B6 148.0(3) . . . . ?
C23 B4 B5 B10 111.1(3) . . . . ?
C23 B4 B9 B3 110.9(4) . . . . ?
C23 B4 B9 B8 149.2(3) . . . . ?
C23 B4 B9 B10 -111.3(4) . . . . ?
C23 B4 B9 B11 -146.9(3) . . . . ?
C23 B4 B10 B5 -110.7(3) . . . . ?
C23 B4 B10 B6 -148.4(3) . . . . ?
C23 B4 B10 B9 112.0(3) . . . . ?
C23 B4 B10 B11 147.6(3) . . . . ?
C24 C23 B4 C1 157.0(3) . . . . ?
C24 C23 B4 B3 85.3(4) . . . . ?
C24 C23 B4 B5 -131.3(3) . . . . ?
C24 C23 B4 B9 13.5(5) . . . . ?
C24 C23 B4 B10 -59.8(4) . . . . ?
C24 C25 C26 C27 176.3(4) . . . . ?
C24 C25 C30 C29 -175.6(4) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C26 C25 C30 C29 1.6(6) . . . . ?
C26 C27 C28 F3 -177.4(4) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 C25 -1.0(7) . . . . ?
C30 C25 C26 C27 -0.8(6) . . . . ?
C31 C32 C33 C34 109.5(4) . . . . ?
C31 C32 C33 C38 -69.1(4) . . . . ?
C31 B5 B6 B1 -106.9(3) . . . . ?
C31 B5 B6 B7 -144.8(3) . . . . ?
C31 B5 B6 B10 114.9(3) . . . . ?
C31 B5 B6 B11 151.4(3) . . . . ?
C31 B5 B10 B4 109.0(4) . . . . ?
C31 B5 B10 B6 -112.7(4) . . . . ?
C31 B5 B10 B9 147.2(3) . . . . ?
C31 B5 B10 B11 -149.2(3) . . . . ?
C32 C31 B5 C1 -138.8(3) . . . . ?
C32 C31 B5 B1 -69.3(4) . . . . ?
C32 C31 B5 B4 149.8(3) . . . . ?
C32 C31 B5 B6 2.3(4) . . . . ?
C32 C31 B5 B10 77.4(4) . . . . ?
C32 C33 C34 C35 -179.5(4) . . . . ?
C32 C33 C38 C37 179.1(4) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C34 C33 C38 C37 0.4(6) . . . . ?
C34 C35 C36 F4 179.7(4) . . . . ?
C34 C35 C36 C37 1.0(8) . . . . ?
C35 C36 C37 C38 -1.4(7) . . . . ?
C36 C37 C38 C33 0.7(7) . . . . ?
C38 C33 C34 C35 -0.9(6) . . . . ?
B1 C1 C2 O1 -114.1(3) . . . . ?
B1 C1 C2 N1 64.4(4) . . . . ?
B1 C1 B2 B3 143.6(3) . . . . ?
B1 C1 B2 B7 40.0(3) . . . . ?
B1 C1 B2 B8 103.4(3) . . . . ?
B1 C1 B3 C15 -147.2(3) . . . . ?
B1 C1 B3 B2 -34.9(3) . . . . ?
B1 C1 B3 B4 104.9(3) . . . . ?
B1 C1 B3 B8 3.4(3) . . . . ?
B1 C1 B3 B9 64.9(3) . . . . ?
B1 C1 B4 C23 145.3(3) . . . . ?
B1 C1 B4 B3 -105.7(3) . . . . ?
B1 C1 B4 B5 36.7(2) . . . . ?
B1 C1 B4 B9 -65.7(3) . . . . ?
B1 C1 B4 B10 -3.2(3) . . . . ?
B1 C1 B5 C31 107.5(3) . . . . ?
B1 C1 B5 B4 -141.8(2) . . . . ?
B1 C1 B5 B6 -40.1(2) . . . . ?
B1 C1 B5 B10 -102.1(3) . . . . ?
B1 C7 C8 C9 -173.9(4) . . . . ?
B1 B2 B3 C1 32.5(2) . . . . ?
B1 B2 B3 C15 139.0(3) . . . . ?
B1 B2 B3 B4 -3.3(4) . . . . ?
B1 B2 B3 B8 -102.3(3) . . . . ?
B1 B2 B3 B9 -65.4(3) . . . . ?
B1 B2 B7 B6 38.3(3) . . . . ?
B1 B2 B7 B8 139.0(3) . . . . ?
B1 B2 B7 B11 102.2(3) . . . . ?
B1 B2 B8 B3 101.3(3) . . . . ?
B1 B2 B8 B7 -37.3(3) . . . . ?
B1 B2 B8 B9 63.6(4) . . . . ?
B1 B2 B8 B11 -0.3(4) . . . . ?
B1 B5 B6 B7 -37.8(3) . . . . ?
B1 B5 B6 B10 -138.1(3) . . . . ?
B1 B5 B6 B11 -101.6(3) . . . . ?
B1 B5 B10 B4 -101.2(3) . . . . ?
B1 B5 B10 B6 37.2(3) . . . . ?
B1 B5 B10 B9 -62.9(3) . . . . ?
B1 B5 B10 B11 0.7(4) . . . . ?
B1 B6 B7 B2 -38.5(3) . . . . ?
B1 B6 B7 B8 -101.2(3) . . . . ?
B1 B6 B7 B11 -138.9(3) . . . . ?
B1 B6 B10 B4 0.5(3) . . . . ?
B1 B6 B10 B5 -37.9(2) . . . . ?
B1 B6 B10 B9 64.0(3) . . . . ?
B1 B6 B10 B11 101.5(3) . . . . ?
B1 B6 B11 B7 37.2(3) . . . . ?
B1 B6 B11 B8 -0.1(3) . . . . ?
B1 B6 B11 B9 -63.2(3) . . . . ?
B1 B6 B11 B10 -101.0(3) . . . . ?
B1 B7 B8 B2 37.1(3) . . . . ?
B1 B7 B8 B3 -0.7(4) . . . . ?
B1 B7 B8 B9 -64.3(3) . . . . ?
B1 B7 B8 B11 -101.7(3) . . . . ?
B1 B7 B11 B6 -37.1(3) . . . . ?
B1 B7 B11 B8 100.8(3) . . . . ?
B1 B7 B11 B9 63.7(4) . . . . ?
B1 B7 B11 B10 0.1(4) . . . . ?
B2 C1 C2 O1 171.0(3) . . . . ?
B2 C1 C2 N1 -10.5(5) . . . . ?
B2 C1 B1 C7 112.6(4) . . . . ?
B2 C1 B1 B5 -140.1(3) . . . . ?
B2 C1 B1 B6 -100.1(3) . . . . ?
B2 C1 B1 B7 -38.8(2) . . . . ?
B2 C1 B3 C15 -112.3(4) . . . . ?
B2 C1 B3 B4 139.8(3) . . . . ?
B2 C1 B3 B8 38.3(3) . . . . ?
B2 C1 B3 B9 99.8(3) . . . . ?
B2 C1 B4 C23 -146.9(3) . . . . ?
B2 C1 B4 B3 -37.9(3) . . . . ?
B2 C1 B4 B5 104.4(3) . . . . ?
B2 C1 B4 B9 2.0(4) . . . . ?
B2 C1 B4 B10 64.6(3) . . . . ?
B2 C1 B5 C31 145.1(3) . . . . ?
B2 C1 B5 B1 37.7(3) . . . . ?
B2 C1 B5 B4 -104.1(3) . . . . ?
B2 C1 B5 B6 -2.5(3) . . . . ?
B2 C1 B5 B10 -64.5(3) . . . . ?
B2 B1 B5 C1 -35.3(2) . . . . ?
B2 B1 B5 C31 -146.8(3) . . . . ?
B2 B1 B5 B4 -1.1(3) . . . . ?
B2 B1 B5 B6 98.4(3) . . . . ?
B2 B1 B5 B10 61.1(3) . . . . ?
B2 B1 B6 B5 -101.4(3) . . . . ?
B2 B1 B6 B7 36.9(3) . . . . ?
B2 B1 B6 B10 -63.8(3) . . . . ?
B2 B1 B6 B11 0.0(3) . . . . ?
B2 B1 B7 B6 -137.4(3) . . . . ?
B2 B1 B7 B8 -36.4(3) . . . . ?
B2 B1 B7 B11 -100.2(3) . . . . ?
B2 B3 B4 C1 35.6(2) . . . . ?
B2 B3 B4 C23 150.5(3) . . . . ?
B2 B3 B4 B5 2.6(3) . . . . ?
B2 B3 B4 B9 -98.0(3) . . . . ?
B2 B3 B4 B10 -60.1(3) . . . . ?
B2 B3 B8 B7 37.4(3) . . . . ?
B2 B3 B8 B9 137.9(3) . . . . ?
B2 B3 B8 B11 101.2(3) . . . . ?
B2 B3 B9 B4 101.8(3) . . . . ?
B2 B3 B9 B8 -36.2(3) . . . . ?
B2 B3 B9 B10 64.1(3) . . . . ?
B2 B3 B9 B11 0.4(3) . . . . ?
B2 B7 B8 B3 -37.8(3) . . . . ?
B2 B7 B8 B9 -101.3(3) . . . . ?
B2 B7 B8 B11 -138.8(3) . . . . ?
B2 B7 B11 B6 -101.5(3) . . . . ?
B2 B7 B11 B8 36.5(3) . . . . ?
B2 B7 B11 B9 -0.7(4) . . . . ?
B2 B7 B11 B10 -64.3(4) . . . . ?
B2 B8 B9 B3 38.3(3) . . . . ?
B2 B8 B9 B4 -0.3(4) . . . . ?
B2 B8 B9 B10 -63.5(4) . . . . ?
B2 B8 B9 B11 -101.1(3) . . . . ?
B2 B8 B11 B6 0.3(4) . . . . ?
B2 B8 B11 B7 -37.0(3) . . . . ?
B2 B8 B11 B9 101.3(3) . . . . ?
B2 B8 B11 B10 63.4(3) . . . . ?
B3 C1 C2 O1 95.7(4) . . . . ?
B3 C1 C2 N1 -85.8(4) . . . . ?
B3 C1 B1 C7 147.5(3) . . . . ?
B3 C1 B1 B2 35.0(3) . . . . ?
B3 C1 B1 B5 -105.2(3) . . . . ?
B3 C1 B1 B6 -65.1(3) . . . . ?
B3 C1 B1 B7 -3.8(3) . . . . ?
B3 C1 B2 B1 -143.6(3) . . . . ?
B3 C1 B2 B7 -103.6(3) . . . . ?
B3 C1 B2 B8 -40.2(3) . . . . ?
B3 C1 B4 C23 -109.0(4) . . . . ?
B3 C1 B4 B5 142.3(3) . . . . ?
B3 C1 B4 B9 39.9(3) . . . . ?
B3 C1 B4 B10 102.5(3) . . . . ?
B3 C1 B5 C31 -146.9(3) . . . . ?
B3 C1 B5 B1 105.6(3) . . . . ?
B3 C1 B5 B4 -36.1(2) . . . . ?
B3 C1 B5 B6 65.5(3) . . . . ?
B3 C1 B5 B10 3.5(3) . . . . ?
B3 C15 C16 C17 179.4(4) . . . . ?
B3 B2 B7 B1 -101.2(3) . . . . ?
B3 B2 B7 B6 -62.9(3) . . . . ?
B3 B2 B7 B8 37.8(3) . . . . ?
B3 B2 B7 B11 1.0(4) . . . . ?
B3 B2 B8 B7 -138.6(3) . . . . ?
B3 B2 B8 B9 -37.7(3) . . . . ?
B3 B2 B8 B11 -101.6(3) . . . . ?
B3 B4 B5 C1 33.0(2) . . . . ?
B3 B4 B5 C31 143.8(3) . . . . ?
B3 B4 B5 B1 -0.9(3) . . . . ?
B3 B4 B5 B6 -63.9(3) . . . . ?
B3 B4 B5 B10 -100.8(3) . . . . ?
B3 B4 B9 B8 38.3(3) . . . . ?
B3 B4 B9 B10 137.7(3) . . . . ?
B3 B4 B9 B11 102.2(3) . . . . ?
B3 B4 B10 B5 99.9(3) . . . . ?
B3 B4 B10 B6 62.2(3) . . . . ?
B3 B4 B10 B9 -37.4(2) . . . . ?
B3 B4 B10 B11 -1.8(3) . . . . ?
B3 B8 B9 B4 -38.6(3) . . . . ?
B3 B8 B9 B10 -101.7(3) . . . . ?
B3 B8 B9 B11 -139.4(3) . . . . ?
B3 B8 B11 B6 -64.5(3) . . . . ?
B3 B8 B11 B7 -101.8(3) . . . . ?
B3 B8 B11 B9 36.5(3) . . . . ?
B3 B8 B11 B10 -1.4(4) . . . . ?
B3 B9 B10 B4 38.5(2) . . . . ?
B3 B9 B10 B5 -0.6(3) . . . . ?
B3 B9 B10 B6 -64.3(3) . . . . ?
B3 B9 B10 B11 -101.9(3) . . . . ?
B3 B9 B11 B6 63.1(3) . . . . ?
B3 B9 B11 B7 0.1(3) . . . . ?
B3 B9 B11 B8 -37.0(3) . . . . ?
B3 B9 B11 B10 100.7(3) . . . . ?
B4 C1 C2 O1 25.1(4) . . . . ?
B4 C1 C2 N1 -156.4(3) . . . . ?
B4 C1 B1 C7 -143.9(3) . . . . ?
B4 C1 B1 B2 103.5(3) . . . . ?
B4 C1 B1 B5 -36.6(2) . . . . ?
B4 C1 B1 B6 3.4(3) . . . . ?
B4 C1 B1 B7 64.7(3) . . . . ?
B4 C1 B2 B1 -105.6(3) . . . . ?
B4 C1 B2 B3 38.0(3) . . . . ?
B4 C1 B2 B7 -65.6(4) . . . . ?
B4 C1 B2 B8 -2.2(4) . . . . ?
B4 C1 B3 C15 107.9(3) . . . . ?
B4 C1 B3 B2 -139.8(3) . . . . ?
B4 C1 B3 B8 -101.5(3) . . . . ?
B4 C1 B3 B9 -40.0(2) . . . . ?
B4 C1 B5 C31 -110.8(3) . . . . ?
B4 C1 B5 B1 141.8(2) . . . . ?
B4 C1 B5 B6 101.6(2) . . . . ?
B4 C1 B5 B10 39.6(2) . . . . ?
B4 C23 C24 C25 168.6(3) . . . . ?
B4 B3 B8 B2 -101.0(3) . . . . ?
B4 B3 B8 B7 -63.6(3) . . . . ?
B4 B3 B8 B9 36.9(3) . . . . ?
B4 B3 B8 B11 0.3(4) . . . . ?
B4 B3 B9 B8 -138.0(3) . . . . ?
B4 B3 B9 B10 -37.7(2) . . . . ?
B4 B3 B9 B11 -101.3(3) . . . . ?
B4 B5 B6 B1 101.6(3) . . . . ?
B4 B5 B6 B7 63.8(3) . . . . ?
B4 B5 B6 B10 -36.5(2) . . . . ?
B4 B5 B6 B11 0.0(3) . . . . ?
B4 B5 B10 B6 138.4(3) . . . . ?
B4 B5 B10 B9 38.2(2) . . . . ?
B4 B5 B10 B11 101.8(3) . . . . ?
B4 B9 B10 B5 -39.0(2) . . . . ?
B4 B9 B10 B6 -102.8(3) . . . . ?
B4 B9 B10 B11 -140.4(3) . . . . ?
B4 B9 B11 B6 -2.2(3) . . . . ?
B4 B9 B11 B7 -65.1(3) . . . . ?
B4 B9 B11 B8 -102.3(3) . . . . ?
B4 B9 B11 B10 35.4(2) . . . . ?
B4 B10 B11 B6 102.2(3) . . . . ?
B4 B10 B11 B7 65.1(3) . . . . ?
B4 B10 B11 B8 2.0(4) . . . . ?
B4 B10 B11 B9 -35.6(2) . . . . ?
B5 C1 C2 O1 -43.7(4) . . . . ?
B5 C1 C2 N1 134.8(3) . . . . ?
B5 C1 B1 C7 -107.3(3) . . . . ?
B5 C1 B1 B2 140.1(3) . . . . ?
B5 C1 B1 B6 40.1(2) . . . . ?
B5 C1 B1 B7 101.3(3) . . . . ?
B5 C1 B2 B1 -37.8(3) . . . . ?
B5 C1 B2 B3 105.8(3) . . . . ?
B5 C1 B2 B7 2.2(4) . . . . ?
B5 C1 B2 B8 65.6(4) . . . . ?
B5 C1 B3 C15 144.1(3) . . . . ?
B5 C1 B3 B2 -103.7(3) . . . . ?
B5 C1 B3 B4 36.2(2) . . . . ?
B5 C1 B3 B8 -65.4(3) . . . . ?
B5 C1 B3 B9 -3.9(3) . . . . ?
B5 C1 B4 C23 108.7(3) . . . . ?
B5 C1 B4 B3 -142.3(3) . . . . ?
B5 C1 B4 B9 -102.4(3) . . . . ?
B5 C1 B4 B10 -39.8(2) . . . . ?
B5 C31 C32 C33 172.4(3) . . . . ?
B5 B1 B2 C1 35.2(2) . . . . ?
B5 B1 B2 B3 2.7(4) . . . . ?
B5 B1 B2 B7 -99.5(3) . . . . ?
B5 B1 B2 B8 -62.2(3) . . . . ?
B5 B1 B6 B7 138.3(3) . . . . ?
B5 B1 B6 B10 37.5(2) . . . . ?
B5 B1 B6 B11 101.3(3) . . . . ?
B5 B1 B7 B2 100.6(3) . . . . ?
B5 B1 B7 B6 -36.8(3) . . . . ?
B5 B1 B7 B8 64.2(4) . . . . ?
B5 B1 B7 B11 0.3(4) . . . . ?
B5 B4 B9 B3 -100.0(3) . . . . ?
B5 B4 B9 B8 -61.7(3) . . . . ?
B5 B4 B9 B10 37.7(2) . . . . ?
B5 B4 B9 B11 2.2(3) . . . . ?
B5 B4 B10 B6 -37.7(2) . . . . ?
B5 B4 B10 B9 -137.3(3) . . . . ?
B5 B4 B10 B11 -101.7(3) . . . . ?
B5 B6 B7 B1 37.9(3) . . . . ?
B5 B6 B7 B2 -0.6(4) . . . . ?
B5 B6 B7 B8 -63.3(3) . . . . ?
B5 B6 B7 B11 -101.0(3) . . . . ?
B5 B6 B10 B4 38.4(2) . . . . ?
B5 B6 B10 B9 101.9(3) . . . . ?
B5 B6 B10 B11 139.4(3) . . . . ?
B5 B6 B11 B7 101.8(3) . . . . ?
B5 B6 B11 B8 64.4(3) . . . . ?
B5 B6 B11 B9 1.4(3) . . . . ?
B5 B6 B11 B10 -36.4(3) . . . . ?
B5 B10 B11 B6 36.6(3) . . . . ?
B5 B10 B11 B7 -0.5(4) . . . . ?
B5 B10 B11 B8 -63.6(3) . . . . ?
B5 B10 B11 B9 -101.2(3) . . . . ?
B6 B1 B2 C1 97.6(3) . . . . ?
B6 B1 B2 B3 65.1(3) . . . . ?
B6 B1 B2 B7 -37.1(2) . . . . ?
B6 B1 B2 B8 0.2(4) . . . . ?
B6 B1 B5 C1 -133.7(3) . . . . ?
B6 B1 B5 C31 114.8(4) . . . . ?
B6 B1 B5 B4 -99.5(3) . . . . ?
B6 B1 B5 B10 -37.3(3) . . . . ?
B6 B1 B7 B2 137.4(3) . . . . ?
B6 B1 B7 B8 101.0(3) . . . . ?
B6 B1 B7 B11 37.2(3) . . . . ?
B6 B5 B10 B4 -138.4(3) . . . . ?
B6 B5 B10 B9 -100.1(3) . . . . ?
B6 B5 B10 B11 -36.5(3) . . . . ?
B6 B7 B8 B2 101.0(3) . . . . ?
B6 B7 B8 B3 63.2(3) . . . . ?
B6 B7 B8 B9 -0.4(3) . . . . ?
B6 B7 B8 B11 -37.8(2) . . . . ?
B6 B7 B11 B8 137.9(3) . . . . ?
B6 B7 B11 B9 100.8(3) . . . . ?
B6 B7 B11 B10 37.2(3) . . . . ?
B6 B10 B11 B7 -37.1(3) . . . . ?
B6 B10 B11 B8 -100.2(3) . . . . ?
B6 B10 B11 B9 -137.8(3) . . . . ?
B7 B1 B2 C1 134.8(3) . . . . ?
B7 B1 B2 B3 102.3(3) . . . . ?
B7 B1 B2 B8 37.3(3) . . . . ?
B7 B1 B5 C1 -97.0(3) . . . . ?
B7 B1 B5 C31 151.5(3) . . . . ?
B7 B1 B5 B4 -62.9(3) . . . . ?
B7 B1 B5 B6 36.6(3) . . . . ?
B7 B1 B5 B10 -0.6(4) . . . . ?
B7 B1 B6 B5 -138.3(3) . . . . ?
B7 B1 B6 B10 -100.8(3) . . . . ?
B7 B1 B6 B11 -37.0(3) . . . . ?
B7 B2 B3 C1 97.1(3) . . . . ?
B7 B2 B3 C15 -156.4(3) . . . . ?
B7 B2 B3 B4 61.3(3) . . . . ?
B7 B2 B3 B8 -37.7(3) . . . . ?
B7 B2 B3 B9 -0.9(3) . . . . ?
B7 B2 B8 B3 138.6(3) . . . . ?
B7 B2 B8 B9 100.9(3) . . . . ?
B7 B2 B8 B11 37.0(3) . . . . ?
B7 B6 B10 B4 -63.7(3) . . . . ?
B7 B6 B10 B5 -102.1(3) . . . . ?
B7 B6 B10 B9 -0.2(3) . . . . ?
B7 B6 B10 B11 37.4(3) . . . . ?
B7 B6 B11 B8 -37.4(3) . . . . ?
B7 B6 B11 B9 -100.4(3) . . . . ?
B7 B6 B11 B10 -138.2(3) . . . . ?
B7 B8 B9 B3 102.0(3) . . . . ?
B7 B8 B9 B4 63.4(4) . . . . ?
B7 B8 B9 B10 0.2(3) . . . . ?
B7 B8 B9 B11 -37.4(3) . . . . ?
B7 B8 B11 B6 37.3(2) . . . . ?
B7 B8 B11 B9 138.3(3) . . . . ?
B7 B8 B11 B10 100.4(3) . . . . ?
B8 B2 B3 C1 134.8(3) . . . . ?
B8 B2 B3 C15 -118.7(4) . . . . ?
B8 B2 B3 B4 99.0(3) . . . . ?
B8 B2 B3 B9 36.9(3) . . . . ?
B8 B2 B7 B1 -139.0(3) . . . . ?
B8 B2 B7 B6 -100.7(3) . . . . ?
B8 B2 B7 B11 -36.9(3) . . . . ?
B8 B3 B4 C1 96.6(3) . . . . ?
B8 B3 B4 C23 -148.5(3) . . . . ?
B8 B3 B4 B5 63.6(3) . . . . ?
B8 B3 B4 B9 -37.0(3) . . . . ?
B8 B3 B4 B10 1.0(3) . . . . ?
B8 B3 B9 B4 138.0(3) . . . . ?
B8 B3 B9 B10 100.3(3) . . . . ?
B8 B3 B9 B11 36.7(3) . . . . ?
B8 B7 B11 B6 -137.9(3) . . . . ?
B8 B7 B11 B9 -37.1(2) . . . . ?
B8 B7 B11 B10 -100.7(3) . . . . ?
B8 B9 B10 B4 102.8(3) . . . . ?
B8 B9 B10 B5 63.7(3) . . . . ?
B8 B9 B10 B6 0.0(3) . . . . ?
B8 B9 B10 B11 -37.7(2) . . . . ?
B8 B9 B11 B6 100.1(3) . . . . ?
B8 B9 B11 B7 37.1(2) . . . . ?
B8 B9 B11 B10 137.7(3) . . . . ?
B9 B3 B4 C1 133.6(3) . . . . ?
B9 B3 B4 C23 -111.5(3) . . . . ?
B9 B3 B4 B5 100.6(3) . . . . ?
B9 B3 B4 B10 38.0(3) . . . . ?
B9 B3 B8 B2 -137.9(3) . . . . ?
B9 B3 B8 B7 -100.5(3) . . . . ?
B9 B3 B8 B11 -36.6(3) . . . . ?
B9 B4 B5 C1 95.5(3) . . . . ?
B9 B4 B5 C31 -153.6(3) . . . . ?
B9 B4 B5 B1 61.7(3) . . . . ?
B9 B4 B5 B6 -1.3(3) . . . . ?
B9 B4 B5 B10 -38.3(2) . . . . ?
B9 B4 B10 B5 137.3(3) . . . . ?
B9 B4 B10 B6 99.6(3) . . . . ?
B9 B4 B10 B11 35.6(2) . . . . ?
B9 B8 B11 B6 -101.0(3) . . . . ?
B9 B8 B11 B7 -138.3(3) . . . . ?
B9 B8 B11 B10 -37.8(2) . . . . ?
B9 B10 B11 B6 137.8(3) . . . . ?
B9 B10 B11 B7 100.7(3) . . . . ?
B9 B10 B11 B8 37.6(3) . . . . ?
B10 B4 B5 C1 133.8(2) . . . . ?
B10 B4 B5 C31 -115.4(3) . . . . ?
B10 B4 B5 B1 99.9(3) . . . . ?
B10 B4 B5 B6 36.9(2) . . . . ?
B10 B4 B9 B3 -137.7(3) . . . . ?
B10 B4 B9 B8 -99.4(3) . . . . ?
B10 B4 B9 B11 -35.6(2) . . . . ?
B10 B5 B6 B1 138.1(3) . . . . ?
B10 B5 B6 B7 100.3(3) . . . . ?
B10 B5 B6 B11 36.5(3) . . . . ?
B10 B6 B7 B1 101.5(3) . . . . ?
B10 B6 B7 B2 63.1(3) . . . . ?
B10 B6 B7 B8 0.3(3) . . . . ?
B10 B6 B7 B11 -37.4(3) . . . . ?
B10 B6 B11 B7 138.2(3) . . . . ?
B10 B6 B11 B8 100.9(3) . . . . ?
B10 B6 B11 B9 37.8(2) . . . . ?
B10 B9 B11 B6 -37.6(2) . . . . ?
B10 B9 B11 B7 -100.6(3) . . . . ?
B10 B9 B11 B8 -137.7(3) . . . . ?
B11 B6 B7 B1 138.9(3) . . . . ?
B11 B6 B7 B2 100.4(3) . . . . ?
B11 B6 B7 B8 37.7(3) . . . . ?
B11 B6 B10 B4 -101.1(3) . . . . ?
B11 B6 B10 B5 -139.4(3) . . . . ?
B11 B6 B10 B9 -37.6(2) . . . . ?
B11 B7 B8 B2 138.8(3) . . . . ?
B11 B7 B8 B3 101.0(3) . . . . ?
B11 B7 B8 B9 37.5(2) . . . . ?
B11 B8 B9 B3 139.4(3) . . . . ?
B11 B8 B9 B4 100.8(3) . . . . ?
B11 B8 B9 B10 37.6(3) . . . . ?
B11 B9 B10 B4 140.4(3) . . . . ?
B11 B9 B10 B5 101.4(3) . . . . ?
B11 B9 B10 B6 37.6(2) . . . . ?
C39 N2 C41 C42 -57.3(8) . . . . ?
C39 N2 C43 C44 -178.7(6) . . . . ?
C39 N2 C45 C46 55.2(8) . . . . ?
C41 N2 C39 C40 -58.0(8) . . . . ?
C41 N2 C43 C44 58.9(7) . . . . ?
C41 N2 C45 C46 174.4(7) . . . . ?
C43 N2 C39 C40 178.2(7) . . . . ?
C43 N2 C41 C42 62.5(8) . . . . ?
C43 N2 C45 C46 -62.5(8) . . . . ?
C45 N2 C39 C40 57.2(7) . . . . ?
C45 N2 C41 C42 -175.3(7) . . . . ?
C45 N2 C43 C44 -59.4(7) . . . . ?
####################################################################### 
# 
# 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_150723_yjs_0117
_database_code_depnum_ccdc_archive 'CCDC 1433745'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-07-23
_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         'C6 H18 B11 Br N O, C8 H20 N'
_chemical_formula_sum            'C14 H38 B11 Br N2 O'
_chemical_formula_weight         449.27
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 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'
Br Br -0.2900 2.4600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   12.7414(7)
_cell_length_b                   18.7111(14)
_cell_length_c                   20.5954(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4910.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5613
_cell_measurement_theta_min      2.9358
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66187
_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    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29973
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0210893000
_diffrn_orient_matrix_UB_12      0.0168173000
_diffrn_orient_matrix_UB_13      0.0298047000
_diffrn_orient_matrix_UB_21      0.0121966000
_diffrn_orient_matrix_UB_22      -0.0267793000
_diffrn_orient_matrix_UB_23      0.0223460000
_diffrn_orient_matrix_UB_31      0.0500597000
_diffrn_orient_matrix_UB_32      0.0136193000
_diffrn_orient_matrix_UB_33      0.0070717000
_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                2982
_reflns_number_total             4496
_reflns_odcompleteness_completeness 99.70
_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         0.347
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0780P)²+2.4182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1632
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C11(H11A,H11B), C13(H13A,H13B)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C)
;
_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
Br1 Br 0.55670(4) 0.41283(3) 0.19078(2) 0.0693(2) Uani 1 d . . .
O1 O 0.3109(2) 0.09264(14) 0.05557(14) 0.0584(7) Uani 1 d . . .
N1 N 0.1560(2) 0.13303(16) 0.08899(16) 0.0519(8) Uani 1 d . . .
C1 C 0.3197(3) 0.20449(18) 0.10836(16) 0.0380(8) Uani 1 d . . .
C2 C 0.2602(3) 0.1402(2) 0.08239(17) 0.0450(9) Uani 1 d . . .
C3 C 0.1083(3) 0.0667(2) 0.0636(3) 0.0697(13) Uani 1 d . . .
H3A H 0.1350 0.0253 0.0866 0.084 Uiso 1 calc . . R
H3B H 0.1229 0.0612 0.0177 0.084 Uiso 1 calc . . R
C4 C -0.0085(4) 0.0757(3) 0.0753(3) 0.0738(14) Uani 1 d . . .
H4A H -0.0436 0.0919 0.0362 0.089 Uiso 1 calc . . R
H4B H -0.0398 0.0309 0.0891 0.089 Uiso 1 calc . . R
C5 C -0.0163(4) 0.1299(3) 0.1271(3) 0.0820(15) Uani 1 d . . .
H5A H -0.0116 0.1077 0.1696 0.098 Uiso 1 calc . . R
H5B H -0.0823 0.1556 0.1242 0.098 Uiso 1 calc . . R
C6 C 0.0745(3) 0.1797(2) 0.1163(3) 0.0659(12) Uani 1 d . . .
H6A H 0.0560 0.2174 0.0862 0.079 Uiso 1 calc . . R
H6B H 0.0975 0.2009 0.1569 0.079 Uiso 1 calc . . R
B1 B 0.2687(3) 0.2900(2) 0.1106(2) 0.0421(10) Uani 1 d . . .
H1 H 0.1885 0.3040 0.0955 0.051 Uiso 1 d . . R
B2 B 0.2947(3) 0.2411(2) 0.18409(19) 0.0430(10) Uani 1 d . . .
H2 H 0.2315 0.2238 0.2168 0.052 Uiso 1 d . . R
B3 B 0.4078(3) 0.1873(2) 0.1696(2) 0.0469(10) Uani 1 d . . .
H3 H 0.4170 0.1347 0.1927 0.056 Uiso 1 d . . R
B4 B 0.4522(3) 0.2034(2) 0.0890(2) 0.0457(10) Uani 1 d . . .
H4 H 0.4903 0.1616 0.0598 0.055 Uiso 1 d . . R
B5 B 0.3659(3) 0.2657(2) 0.05315(19) 0.0435(10) Uani 1 d . . .
H5 H 0.3479 0.2639 0.0010 0.052 Uiso 1 d . . R
B6 B 0.3760(3) 0.3473(2) 0.0964(2) 0.0460(10) Uani 1 d . . .
H6 H 0.3663 0.3996 0.0728 0.055 Uiso 1 d . . R
B7 B 0.3319(3) 0.3315(2) 0.1772(2) 0.0446(10) Uani 1 d . . .
H7 H 0.2930 0.3734 0.2058 0.054 Uiso 1 d . . R
B8 B 0.4184(3) 0.2677(3) 0.2140(2) 0.0479(11) Uani 1 d . . .
H8 H 0.4359 0.2684 0.2663 0.057 Uiso 1 d . . R
B9 B 0.5161(3) 0.2444(3) 0.1556(2) 0.0507(11) Uani 1 d . . .
H9 H 0.5962 0.2297 0.1702 0.061 Uiso 1 d . . R
B10 B 0.4896(4) 0.2930(2) 0.0828(2) 0.0491(11) Uani 1 d . . .
H10 H 0.5533 0.3099 0.0502 0.059 Uiso 1 d . . R
B11 B 0.4676(3) 0.3333(2) 0.1591(2) 0.0450(10) Uani 1 d . . .
N2 N 0.6197(2) -0.01803(15) 0.12816(13) 0.0404(7) Uani 1 d . . .
C7 C 0.5165(3) -0.0192(3) 0.0904(2) 0.0611(11) Uani 1 d . . .
H7A H 0.5006 0.0291 0.0764 0.073 Uiso 1 calc . . R
H7B H 0.5262 -0.0480 0.0517 0.073 Uiso 1 calc . . R
C8 C 0.4226(4) -0.0481(3) 0.1276(3) 0.0865(17) Uani 1 d . . .
H8A H 0.4121 -0.0201 0.1661 0.130 Uiso 1 calc . . GR
H8B H 0.4353 -0.0970 0.1393 0.130 Uiso 1 calc . . GR
H8C H 0.3611 -0.0453 0.1007 0.130 Uiso 1 calc . . GR
C9 C 0.6088(3) 0.0335(2) 0.18430(18) 0.0493(9) Uani 1 d . . .
H9A H 0.5534 0.0163 0.2126 0.059 Uiso 1 calc . . R
H9B H 0.5866 0.0794 0.1672 0.059 Uiso 1 calc . . R
C10 C 0.7063(4) 0.0450(3) 0.2248(2) 0.0750(14) Uani 1 d . . .
H10A H 0.6927 0.0808 0.2571 0.112 Uiso 1 calc . . GR
H10B H 0.7627 0.0605 0.1973 0.112 Uiso 1 calc . . GR
H10C H 0.7254 0.0010 0.2456 0.112 Uiso 1 calc . . GR
C11 C 0.7071(3) 0.0048(2) 0.08244(19) 0.0527(10) Uani 1 d . . .
H11A H 0.7736 -0.0005 0.1049 0.063 Uiso 1 calc . . R
H11B H 0.7078 -0.0275 0.0456 0.063 Uiso 1 calc . . R
C12 C 0.6995(3) 0.0801(2) 0.0574(2) 0.0671(13) Uani 1 d . . .
H12A H 0.7064 0.1129 0.0929 0.101 Uiso 1 calc . . GR
H12B H 0.6327 0.0869 0.0368 0.101 Uiso 1 calc . . GR
H12C H 0.7546 0.0884 0.0265 0.101 Uiso 1 calc . . GR
C13 C 0.6452(3) -0.0915(2) 0.15532(18) 0.0520(10) Uani 1 d . . .
H13A H 0.7110 -0.0884 0.1788 0.062 Uiso 1 calc . . R
H13B H 0.5912 -0.1042 0.1865 0.062 Uiso 1 calc . . R
C14 C 0.6540(5) -0.1511(3) 0.1065(2) 0.0921(18) Uani 1 d . . .
H14A H 0.7069 -0.1394 0.0750 0.138 Uiso 1 calc . . GR
H14B H 0.5878 -0.1574 0.0849 0.138 Uiso 1 calc . . GR
H14C H 0.6729 -0.1946 0.1283 0.138 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
Br1 B11 1.982(4) . ?
O1 C2 1.231(4) . ?
N1 C2 1.342(5) . ?
N1 C3 1.477(5) . ?
N1 C6 1.469(5) . ?
C1 C2 1.519(5) . ?
C1 B1 1.728(5) . ?
C1 B2 1.733(5) . ?
C1 B3 1.718(5) . ?
C1 B4 1.734(5) . ?
C1 B5 1.717(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.517(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.477(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.500(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
B1 H1 1.1000 . ?
B1 B2 1.798(6) . ?
B1 B5 1.773(6) . ?
B1 B6 1.762(6) . ?
B1 B7 1.769(6) . ?
B2 H2 1.0995 . ?
B2 B3 1.783(6) . ?
B2 B7 1.762(6) . ?
B2 B8 1.764(6) . ?
B3 H3 1.0998 . ?
B3 B4 1.779(6) . ?
B3 B8 1.765(7) . ?
B3 B9 1.769(6) . ?
B4 H4 1.0998 . ?
B4 B5 1.764(6) . ?
B4 B9 1.769(6) . ?
B4 B10 1.747(6) . ?
B5 H5 1.0994 . ?
B5 B6 1.773(6) . ?
B5 B10 1.766(6) . ?
B6 H6 1.0998 . ?
B6 B7 1.780(6) . ?
B6 B10 1.789(6) . ?
B6 B11 1.760(6) . ?
B7 H7 1.0996 . ?
B7 B8 1.794(6) . ?
B7 B11 1.768(6) . ?
B8 H8 1.0997 . ?
B8 B9 1.785(6) . ?
B8 B11 1.782(6) . ?
B9 H9 1.0997 . ?
B9 B10 1.785(6) . ?
B9 B11 1.776(6) . ?
B10 H10 1.0998 . ?
B10 B11 1.766(6) . ?
N2 C7 1.528(5) . ?
N2 C9 1.512(5) . ?
N2 C11 1.520(5) . ?
N2 C13 1.520(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.519(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.511(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.502(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.506(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
C2 N1 C3 117.1(3) . . ?
C2 N1 C6 132.8(3) . . ?
C6 N1 C3 110.1(3) . . ?
C2 C1 B1 123.7(3) . . ?
C2 C1 B2 122.6(3) . . ?
C2 C1 B3 115.9(3) . . ?
C2 C1 B4 113.3(3) . . ?
C2 C1 B5 117.7(3) . . ?
B1 C1 B2 62.6(2) . . ?
B1 C1 B4 112.5(3) . . ?
B2 C1 B4 113.0(3) . . ?
B3 C1 B1 113.5(3) . . ?
B3 C1 B2 62.2(2) . . ?
B3 C1 B4 62.0(2) . . ?
B5 C1 B1 62.0(2) . . ?
B5 C1 B2 113.3(3) . . ?
B5 C1 B3 112.8(3) . . ?
B5 C1 B4 61.5(2) . . ?
O1 C2 N1 119.5(3) . . ?
O1 C2 C1 118.0(3) . . ?
N1 C2 C1 122.5(3) . . ?
N1 C3 H3A 110.8 . . ?
N1 C3 H3B 110.8 . . ?
N1 C3 C4 104.8(3) . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 C3 104.9(4) . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C4 C5 H5A 110.6 . . ?
C4 C5 H5B 110.6 . . ?
C4 C5 C6 105.5(4) . . ?
H5A C5 H5B 108.8 . . ?
C6 C5 H5A 110.6 . . ?
C6 C5 H5B 110.6 . . ?
N1 C6 C5 103.5(4) . . ?
N1 C6 H6A 111.1 . . ?
N1 C6 H6B 111.1 . . ?
C5 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
H6A C6 H6B 109.0 . . ?
C1 B1 H1 124.3 . . ?
C1 B1 B2 58.9(2) . . ?
C1 B1 B5 58.7(2) . . ?
C1 B1 B6 105.5(3) . . ?
C1 B1 B7 104.9(3) . . ?
B2 B1 H1 122.1 . . ?
B5 B1 H1 121.4 . . ?
B5 B1 B2 107.6(3) . . ?
B6 B1 H1 121.9 . . ?
B6 B1 B2 107.8(3) . . ?
B6 B1 B5 60.2(2) . . ?
B6 B1 B7 60.5(2) . . ?
B7 B1 H1 122.5 . . ?
B7 B1 B2 59.2(2) . . ?
B7 B1 B5 108.2(3) . . ?
C1 B2 B1 58.5(2) . . ?
C1 B2 H2 124.7 . . ?
C1 B2 B3 58.5(2) . . ?
C1 B2 B7 104.9(3) . . ?
C1 B2 B8 105.1(3) . . ?
B1 B2 H2 122.1 . . ?
B3 B2 B1 107.2(3) . . ?
B3 B2 H2 121.9 . . ?
B7 B2 B1 59.6(2) . . ?
B7 B2 H2 122.0 . . ?
B7 B2 B3 108.1(3) . . ?
B7 B2 B8 61.2(2) . . ?
B8 B2 B1 108.4(3) . . ?
B8 B2 H2 121.6 . . ?
B8 B2 B3 59.7(3) . . ?
C1 B3 B2 59.3(2) . . ?
C1 B3 H3 123.7 . . ?
C1 B3 B4 59.4(2) . . ?
C1 B3 B8 105.7(3) . . ?
C1 B3 B9 106.1(3) . . ?
B2 B3 H3 121.3 . . ?
B4 B3 B2 108.5(3) . . ?
B4 B3 H3 121.4 . . ?
B8 B3 B2 59.6(2) . . ?
B8 B3 H3 122.0 . . ?
B8 B3 B4 108.3(3) . . ?
B8 B3 B9 60.7(3) . . ?
B9 B3 B2 108.5(3) . . ?
B9 B3 H3 121.8 . . ?
B9 B3 B4 59.8(3) . . ?
C1 B4 B3 58.5(2) . . ?
C1 B4 H4 124.3 . . ?
C1 B4 B5 58.8(2) . . ?
C1 B4 B9 105.4(3) . . ?
C1 B4 B10 105.7(3) . . ?
B3 B4 H4 122.0 . . ?
B5 B4 B3 107.7(3) . . ?
B5 B4 H4 121.0 . . ?
B5 B4 B9 109.0(3) . . ?
B9 B4 B3 59.8(3) . . ?
B9 B4 H4 121.9 . . ?
B10 B4 B3 108.5(3) . . ?
B10 B4 H4 121.5 . . ?
B10 B4 B5 60.4(3) . . ?
B10 B4 B9 61.0(3) . . ?
C1 B5 B1 59.3(2) . . ?
C1 B5 B4 59.7(2) . . ?
C1 B5 H5 123.8 . . ?
C1 B5 B6 105.4(3) . . ?
C1 B5 B10 105.7(3) . . ?
B1 B5 H5 121.0 . . ?
B1 B5 B6 59.6(2) . . ?
B4 B5 B1 109.0(3) . . ?
B4 B5 H5 121.3 . . ?
B4 B5 B6 108.2(3) . . ?
B4 B5 B10 59.4(3) . . ?
B6 B5 H5 122.2 . . ?
B10 B5 B1 108.5(3) . . ?
B10 B5 H5 122.2 . . ?
B10 B5 B6 60.7(2) . . ?
B1 B6 B5 60.2(2) . . ?
B1 B6 H6 121.8 . . ?
B1 B6 B7 59.9(2) . . ?
B1 B6 B10 108.0(3) . . ?
B5 B6 H6 122.4 . . ?
B5 B6 B7 107.7(3) . . ?
B5 B6 B10 59.4(3) . . ?
B7 B6 H6 121.7 . . ?
B7 B6 B10 107.9(3) . . ?
B10 B6 H6 121.8 . . ?
B11 B6 B1 107.6(3) . . ?
B11 B6 B5 106.8(3) . . ?
B11 B6 H6 122.1 . . ?
B11 B6 B7 59.9(2) . . ?
B11 B6 B10 59.7(2) . . ?
B1 B7 B6 59.5(2) . . ?
B1 B7 H7 121.6 . . ?
B1 B7 B8 108.3(3) . . ?
B2 B7 B1 61.2(2) . . ?
B2 B7 B6 108.6(3) . . ?
B2 B7 H7 121.3 . . ?
B2 B7 B8 59.5(2) . . ?
B2 B7 B11 107.3(3) . . ?
B6 B7 H7 121.7 . . ?
B6 B7 B8 108.2(3) . . ?
B8 B7 H7 121.7 . . ?
B11 B7 B1 106.9(3) . . ?
B11 B7 B6 59.5(2) . . ?
B11 B7 H7 122.7 . . ?
B11 B7 B8 60.0(2) . . ?
B2 B8 B3 60.7(2) . . ?
B2 B8 B7 59.4(2) . . ?
B2 B8 H8 121.8 . . ?
B2 B8 B9 108.6(3) . . ?
B2 B8 B11 106.6(3) . . ?
B3 B8 B7 107.5(3) . . ?
B3 B8 H8 122.3 . . ?
B3 B8 B9 59.8(3) . . ?
B3 B8 B11 106.6(3) . . ?
B7 B8 H8 122.0 . . ?
B9 B8 B7 107.8(3) . . ?
B9 B8 H8 121.4 . . ?
B11 B8 B7 59.3(2) . . ?
B11 B8 H8 122.7 . . ?
B11 B8 B9 59.7(2) . . ?
B3 B9 B8 59.6(3) . . ?
B3 B9 H9 121.9 . . ?
B3 B9 B10 107.3(3) . . ?
B3 B9 B11 106.7(3) . . ?
B4 B9 B3 60.4(3) . . ?
B4 B9 B8 107.9(3) . . ?
B4 B9 H9 122.1 . . ?
B4 B9 B10 58.9(3) . . ?
B4 B9 B11 106.1(3) . . ?
B8 B9 H9 121.6 . . ?
B8 B9 B10 108.0(3) . . ?
B10 B9 H9 122.2 . . ?
B11 B9 B8 60.1(3) . . ?
B11 B9 H9 123.2 . . ?
B11 B9 B10 59.4(2) . . ?
B4 B10 B5 60.3(2) . . ?
B4 B10 B6 108.2(3) . . ?
B4 B10 B9 60.1(3) . . ?
B4 B10 H10 121.5 . . ?
B4 B10 B11 107.5(3) . . ?
B5 B10 B6 59.8(2) . . ?
B5 B10 B9 108.1(3) . . ?
B5 B10 H10 122.1 . . ?
B5 B10 B11 106.9(3) . . ?
B6 B10 H10 122.0 . . ?
B9 B10 B6 108.1(3) . . ?
B9 B10 H10 121.3 . . ?
B11 B10 B6 59.3(2) . . ?
B11 B10 B9 60.0(3) . . ?
B11 B10 H10 122.5 . . ?
B6 B11 Br1 120.6(3) . . ?
B6 B11 B7 60.6(2) . . ?
B6 B11 B8 109.6(3) . . ?
B6 B11 B9 109.9(3) . . ?
B6 B11 B10 61.0(3) . . ?
B7 B11 Br1 120.3(3) . . ?
B7 B11 B8 60.7(2) . . ?
B7 B11 B9 109.4(3) . . ?
B8 B11 Br1 120.7(3) . . ?
B9 B11 Br1 121.2(3) . . ?
B9 B11 B8 60.2(3) . . ?
B10 B11 Br1 121.5(3) . . ?
B10 B11 B7 109.5(3) . . ?
B10 B11 B8 109.0(3) . . ?
B10 B11 B9 60.6(3) . . ?
C9 N2 C7 108.7(3) . . ?
C9 N2 C11 111.2(3) . . ?
C9 N2 C13 108.4(3) . . ?
C11 N2 C7 108.6(3) . . ?
C13 N2 C7 111.0(3) . . ?
C13 N2 C11 109.0(3) . . ?
N2 C7 H7A 108.5 . . ?
N2 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N2 115.2(3) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 108.3 . . ?
N2 C9 H9B 108.3 . . ?
N2 C9 C10 115.9(3) . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
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 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 N2 115.4(3) . . ?
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 116.1(3) . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 -21.3(5) . . . . ?
C1 B1 B2 B3 33.9(3) . . . . ?
C1 B1 B2 B7 135.2(3) . . . . ?
C1 B1 B2 B8 96.9(3) . . . . ?
C1 B1 B5 B4 -34.6(3) . . . . ?
C1 B1 B5 B6 -135.0(3) . . . . ?
C1 B1 B5 B10 -97.6(3) . . . . ?
C1 B1 B6 B5 38.8(3) . . . . ?
C1 B1 B6 B7 -98.6(3) . . . . ?
C1 B1 B6 B10 2.2(4) . . . . ?
C1 B1 B6 B11 -60.8(3) . . . . ?
C1 B1 B7 B2 -38.6(3) . . . . ?
C1 B1 B7 B6 99.6(3) . . . . ?
C1 B1 B7 B8 -1.1(4) . . . . ?
C1 B1 B7 B11 62.2(4) . . . . ?
C1 B2 B3 B4 34.7(3) . . . . ?
C1 B2 B3 B8 135.5(3) . . . . ?
C1 B2 B3 B9 98.1(3) . . . . ?
C1 B2 B7 B1 38.5(3) . . . . ?
C1 B2 B7 B6 1.2(4) . . . . ?
C1 B2 B7 B8 -99.3(3) . . . . ?
C1 B2 B7 B11 -61.6(3) . . . . ?
C1 B2 B8 B3 -38.2(3) . . . . ?
C1 B2 B8 B7 98.9(3) . . . . ?
C1 B2 B8 B9 -1.2(4) . . . . ?
C1 B2 B8 B11 61.8(4) . . . . ?
C1 B3 B4 B5 33.6(3) . . . . ?
C1 B3 B4 B9 135.7(3) . . . . ?
C1 B3 B4 B10 97.5(3) . . . . ?
C1 B3 B8 B2 38.7(3) . . . . ?
C1 B3 B8 B7 0.9(4) . . . . ?
C1 B3 B8 B9 -99.9(3) . . . . ?
C1 B3 B8 B11 -61.4(4) . . . . ?
C1 B3 B9 B4 -38.8(3) . . . . ?
C1 B3 B9 B8 99.3(3) . . . . ?
C1 B3 B9 B10 -1.8(4) . . . . ?
C1 B3 B9 B11 60.6(4) . . . . ?
C1 B4 B5 B1 34.4(3) . . . . ?
C1 B4 B5 B6 97.6(3) . . . . ?
C1 B4 B5 B10 135.1(3) . . . . ?
C1 B4 B9 B3 38.2(3) . . . . ?
C1 B4 B9 B8 1.0(4) . . . . ?
C1 B4 B9 B10 -99.7(3) . . . . ?
C1 B4 B9 B11 -62.1(4) . . . . ?
C1 B4 B10 B5 -38.8(3) . . . . ?
C1 B4 B10 B6 -1.7(4) . . . . ?
C1 B4 B10 B9 99.2(3) . . . . ?
C1 B4 B10 B11 61.0(4) . . . . ?
C1 B5 B6 B1 -39.1(3) . . . . ?
C1 B5 B6 B7 -1.2(4) . . . . ?
C1 B5 B6 B10 99.6(3) . . . . ?
C1 B5 B6 B11 61.9(4) . . . . ?
C1 B5 B10 B4 39.3(3) . . . . ?
C1 B5 B10 B6 -99.2(3) . . . . ?
C1 B5 B10 B9 1.6(4) . . . . ?
C1 B5 B10 B11 -61.6(4) . . . . ?
C2 N1 C3 C4 -177.6(4) . . . . ?
C2 N1 C6 C5 -162.7(4) . . . . ?
C2 C1 B1 B2 112.5(4) . . . . ?
C2 C1 B1 B5 -106.2(4) . . . . ?
C2 C1 B1 B6 -145.7(3) . . . . ?
C2 C1 B1 B7 151.3(3) . . . . ?
C2 C1 B2 B1 -114.3(4) . . . . ?
C2 C1 B2 B3 104.4(4) . . . . ?
C2 C1 B2 B7 -153.3(3) . . . . ?
C2 C1 B2 B8 143.2(3) . . . . ?
C2 C1 B3 B2 -114.9(3) . . . . ?
C2 C1 B3 B4 103.9(3) . . . . ?
C2 C1 B3 B8 -153.8(3) . . . . ?
C2 C1 B3 B9 142.9(3) . . . . ?
C2 C1 B4 B3 -108.0(3) . . . . ?
C2 C1 B4 B5 110.0(3) . . . . ?
C2 C1 B4 B9 -146.8(3) . . . . ?
C2 C1 B4 B10 149.6(3) . . . . ?
C2 C1 B5 B1 115.5(3) . . . . ?
C2 C1 B5 B4 -102.9(3) . . . . ?
C2 C1 B5 B6 154.7(3) . . . . ?
C2 C1 B5 B10 -141.9(3) . . . . ?
C3 N1 C2 O1 0.6(6) . . . . ?
C3 N1 C2 C1 -177.9(4) . . . . ?
C3 N1 C6 C5 18.6(5) . . . . ?
C3 C4 C5 C6 33.2(6) . . . . ?
C4 C5 C6 N1 -31.9(5) . . . . ?
C6 N1 C2 O1 -178.1(4) . . . . ?
C6 N1 C2 C1 3.4(7) . . . . ?
C6 N1 C3 C4 1.4(5) . . . . ?
B1 C1 C2 O1 147.4(3) . . . . ?
B1 C1 C2 N1 -34.1(5) . . . . ?
B1 C1 B2 B3 -141.4(3) . . . . ?
B1 C1 B2 B7 -39.0(3) . . . . ?
B1 C1 B2 B8 -102.6(3) . . . . ?
B1 C1 B3 B2 37.2(3) . . . . ?
B1 C1 B3 B4 -104.0(3) . . . . ?
B1 C1 B3 B8 -1.7(4) . . . . ?
B1 C1 B3 B9 -65.0(4) . . . . ?
B1 C1 B4 B3 105.6(3) . . . . ?
B1 C1 B4 B5 -36.4(3) . . . . ?
B1 C1 B4 B9 66.8(4) . . . . ?
B1 C1 B4 B10 3.2(4) . . . . ?
B1 C1 B5 B4 141.6(3) . . . . ?
B1 C1 B5 B6 39.2(3) . . . . ?
B1 C1 B5 B10 102.6(3) . . . . ?
B1 B2 B3 C1 -33.9(3) . . . . ?
B1 B2 B3 B4 0.8(4) . . . . ?
B1 B2 B3 B8 101.7(3) . . . . ?
B1 B2 B3 B9 64.2(4) . . . . ?
B1 B2 B7 B6 -37.3(3) . . . . ?
B1 B2 B7 B8 -137.8(3) . . . . ?
B1 B2 B7 B11 -100.1(3) . . . . ?
B1 B2 B8 B3 -99.5(3) . . . . ?
B1 B2 B8 B7 37.6(3) . . . . ?
B1 B2 B8 B9 -62.5(4) . . . . ?
B1 B2 B8 B11 0.4(4) . . . . ?
B1 B5 B6 B7 37.9(3) . . . . ?
B1 B5 B6 B10 138.7(3) . . . . ?
B1 B5 B6 B11 101.0(3) . . . . ?
B1 B5 B10 B4 101.5(3) . . . . ?
B1 B5 B10 B6 -36.9(3) . . . . ?
B1 B5 B10 B9 63.9(4) . . . . ?
B1 B5 B10 B11 0.7(4) . . . . ?
B1 B6 B7 B2 38.0(3) . . . . ?
B1 B6 B7 B8 101.0(3) . . . . ?
B1 B6 B7 B11 137.6(3) . . . . ?
B1 B6 B10 B4 -0.3(4) . . . . ?
B1 B6 B10 B5 37.0(3) . . . . ?
B1 B6 B10 B9 -63.9(4) . . . . ?
B1 B6 B10 B11 -100.3(3) . . . . ?
B1 B6 B11 Br1 -147.6(3) . . . . ?
B1 B6 B11 B7 -37.8(3) . . . . ?
B1 B6 B11 B8 -0.6(4) . . . . ?
B1 B6 B11 B9 63.8(4) . . . . ?
B1 B6 B11 B10 100.9(3) . . . . ?
B1 B7 B8 B2 -38.3(3) . . . . ?
B1 B7 B8 B3 0.1(4) . . . . ?
B1 B7 B8 B9 63.2(4) . . . . ?
B1 B7 B8 B11 99.3(3) . . . . ?
B1 B7 B11 Br1 147.7(3) . . . . ?
B1 B7 B11 B6 37.4(3) . . . . ?
B1 B7 B11 B8 -101.8(3) . . . . ?
B1 B7 B11 B9 -65.0(4) . . . . ?
B1 B7 B11 B10 -0.4(4) . . . . ?
B2 C1 C2 O1 -135.9(4) . . . . ?
B2 C1 C2 N1 42.6(5) . . . . ?
B2 C1 B1 B5 141.3(3) . . . . ?
B2 C1 B1 B6 101.7(3) . . . . ?
B2 C1 B1 B7 38.8(3) . . . . ?
B2 C1 B3 B4 -141.2(3) . . . . ?
B2 C1 B3 B8 -38.9(3) . . . . ?
B2 C1 B3 B9 -102.2(3) . . . . ?
B2 C1 B4 B3 37.0(3) . . . . ?
B2 C1 B4 B5 -105.0(3) . . . . ?
B2 C1 B4 B9 -1.8(4) . . . . ?
B2 C1 B4 B10 -65.4(4) . . . . ?
B2 C1 B5 B1 -37.2(3) . . . . ?
B2 C1 B5 B4 104.4(3) . . . . ?
B2 C1 B5 B6 2.1(4) . . . . ?
B2 C1 B5 B10 65.4(4) . . . . ?
B2 B1 B5 C1 34.2(3) . . . . ?
B2 B1 B5 B4 -0.4(4) . . . . ?
B2 B1 B5 B6 -100.8(3) . . . . ?
B2 B1 B5 B10 -63.4(4) . . . . ?
B2 B1 B6 B5 100.5(3) . . . . ?
B2 B1 B6 B7 -36.9(3) . . . . ?
B2 B1 B6 B10 63.8(4) . . . . ?
B2 B1 B6 B11 0.8(4) . . . . ?
B2 B1 B7 B6 138.2(3) . . . . ?
B2 B1 B7 B8 37.5(3) . . . . ?
B2 B1 B7 B11 100.9(3) . . . . ?
B2 B3 B4 C1 -34.6(3) . . . . ?
B2 B3 B4 B5 -1.1(4) . . . . ?
B2 B3 B4 B9 101.0(3) . . . . ?
B2 B3 B4 B10 62.8(4) . . . . ?
B2 B3 B8 B7 -37.8(3) . . . . ?
B2 B3 B8 B9 -138.6(3) . . . . ?
B2 B3 B8 B11 -100.1(3) . . . . ?
B2 B3 B9 B4 -101.1(3) . . . . ?
B2 B3 B9 B8 37.0(3) . . . . ?
B2 B3 B9 B10 -64.2(4) . . . . ?
B2 B3 B9 B11 -1.8(4) . . . . ?
B2 B7 B8 B3 38.4(3) . . . . ?
B2 B7 B8 B9 101.5(3) . . . . ?
B2 B7 B8 B11 137.7(3) . . . . ?
B2 B7 B11 Br1 -147.9(3) . . . . ?
B2 B7 B11 B6 101.8(3) . . . . ?
B2 B7 B11 B8 -37.4(3) . . . . ?
B2 B7 B11 B9 -0.6(4) . . . . ?
B2 B7 B11 B10 64.0(4) . . . . ?
B2 B8 B9 B3 -37.5(3) . . . . ?
B2 B8 B9 B4 0.1(4) . . . . ?
B2 B8 B9 B10 62.4(4) . . . . ?
B2 B8 B9 B11 98.8(3) . . . . ?
B2 B8 B11 Br1 147.1(3) . . . . ?
B2 B8 B11 B6 0.1(4) . . . . ?
B2 B8 B11 B7 37.2(3) . . . . ?
B2 B8 B11 B9 -102.2(3) . . . . ?
B2 B8 B11 B10 -65.0(4) . . . . ?
B3 C1 C2 O1 -63.6(4) . . . . ?
B3 C1 C2 N1 114.9(4) . . . . ?
B3 C1 B1 B2 -37.0(3) . . . . ?
B3 C1 B1 B5 104.3(3) . . . . ?
B3 C1 B1 B6 64.7(4) . . . . ?
B3 C1 B1 B7 1.8(4) . . . . ?
B3 C1 B2 B1 141.4(3) . . . . ?
B3 C1 B2 B7 102.4(3) . . . . ?
B3 C1 B2 B8 38.8(3) . . . . ?
B3 C1 B4 B5 -142.0(3) . . . . ?
B3 C1 B4 B9 -38.8(3) . . . . ?
B3 C1 B4 B10 -102.4(3) . . . . ?
B3 C1 B5 B1 -105.5(3) . . . . ?
B3 C1 B5 B4 36.1(3) . . . . ?
B3 C1 B5 B6 -66.2(4) . . . . ?
B3 C1 B5 B10 -2.9(4) . . . . ?
B3 B2 B7 B1 99.7(3) . . . . ?
B3 B2 B7 B6 62.4(4) . . . . ?
B3 B2 B7 B8 -38.1(3) . . . . ?
B3 B2 B7 B11 -0.5(4) . . . . ?
B3 B2 B8 B7 137.2(3) . . . . ?
B3 B2 B8 B9 37.1(3) . . . . ?
B3 B2 B8 B11 100.0(3) . . . . ?
B3 B4 B5 C1 -33.5(3) . . . . ?
B3 B4 B5 B1 0.9(4) . . . . ?
B3 B4 B5 B6 64.1(4) . . . . ?
B3 B4 B5 B10 101.7(3) . . . . ?
B3 B4 B9 B8 -37.2(3) . . . . ?
B3 B4 B9 B10 -137.9(3) . . . . ?
B3 B4 B9 B11 -100.3(3) . . . . ?
B3 B4 B10 B5 -100.3(3) . . . . ?
B3 B4 B10 B6 -63.2(4) . . . . ?
B3 B4 B10 B9 37.7(3) . . . . ?
B3 B4 B10 B11 -0.5(4) . . . . ?
B3 B8 B9 B4 37.6(3) . . . . ?
B3 B8 B9 B10 99.8(3) . . . . ?
B3 B8 B9 B11 136.3(3) . . . . ?
B3 B8 B11 Br1 -149.3(3) . . . . ?
B3 B8 B11 B6 63.7(4) . . . . ?
B3 B8 B11 B7 100.9(3) . . . . ?
B3 B8 B11 B9 -38.5(3) . . . . ?
B3 B8 B11 B10 -1.4(4) . . . . ?
B3 B9 B10 B4 -37.6(3) . . . . ?
B3 B9 B10 B5 0.1(4) . . . . ?
B3 B9 B10 B6 63.4(4) . . . . ?
B3 B9 B10 B11 99.5(3) . . . . ?
B3 B9 B11 Br1 148.4(3) . . . . ?
B3 B9 B11 B6 -63.3(4) . . . . ?
B3 B9 B11 B7 1.5(4) . . . . ?
B3 B9 B11 B8 38.5(3) . . . . ?
B3 B9 B11 B10 -100.5(3) . . . . ?
B4 C1 C2 O1 5.3(5) . . . . ?
B4 C1 C2 N1 -176.2(3) . . . . ?
B4 C1 B1 B2 -105.1(3) . . . . ?
B4 C1 B1 B5 36.2(3) . . . . ?
B4 C1 B1 B6 -3.4(4) . . . . ?
B4 C1 B1 B7 -66.3(4) . . . . ?
B4 C1 B2 B1 104.4(3) . . . . ?
B4 C1 B2 B3 -36.9(3) . . . . ?
B4 C1 B2 B7 65.4(4) . . . . ?
B4 C1 B2 B8 1.9(4) . . . . ?
B4 C1 B3 B2 141.2(3) . . . . ?
B4 C1 B3 B8 102.3(3) . . . . ?
B4 C1 B3 B9 38.9(3) . . . . ?
B4 C1 B5 B1 -141.6(3) . . . . ?
B4 C1 B5 B6 -102.4(3) . . . . ?
B4 C1 B5 B10 -39.1(3) . . . . ?
B4 B3 B8 B2 101.2(3) . . . . ?
B4 B3 B8 B7 63.3(4) . . . . ?
B4 B3 B8 B9 -37.5(3) . . . . ?
B4 B3 B8 B11 1.0(4) . . . . ?
B4 B3 B9 B8 138.1(3) . . . . ?
B4 B3 B9 B10 36.9(3) . . . . ?
B4 B3 B9 B11 99.4(3) . . . . ?
B4 B5 B6 B1 -101.8(3) . . . . ?
B4 B5 B6 B7 -63.8(4) . . . . ?
B4 B5 B6 B10 36.9(3) . . . . ?
B4 B5 B6 B11 -0.8(4) . . . . ?
B4 B5 B10 B6 -138.4(3) . . . . ?
B4 B5 B10 B9 -37.6(3) . . . . ?
B4 B5 B10 B11 -100.9(3) . . . . ?
B4 B9 B10 B5 37.7(3) . . . . ?
B4 B9 B10 B6 101.0(3) . . . . ?
B4 B9 B10 B11 137.1(3) . . . . ?
B4 B9 B11 Br1 -148.4(3) . . . . ?
B4 B9 B11 B6 -0.1(4) . . . . ?
B4 B9 B11 B7 64.7(4) . . . . ?
B4 B9 B11 B8 101.7(3) . . . . ?
B4 B9 B11 B10 -37.3(3) . . . . ?
B4 B10 B11 Br1 148.7(3) . . . . ?
B4 B10 B11 B6 -101.2(3) . . . . ?
B4 B10 B11 B7 -63.6(4) . . . . ?
B4 B10 B11 B8 1.2(4) . . . . ?
B4 B10 B11 B9 38.2(3) . . . . ?
B5 C1 C2 O1 74.2(4) . . . . ?
B5 C1 C2 N1 -107.4(4) . . . . ?
B5 C1 B1 B2 -141.3(3) . . . . ?
B5 C1 B1 B6 -39.5(3) . . . . ?
B5 C1 B1 B7 -102.5(3) . . . . ?
B5 C1 B2 B1 36.9(3) . . . . ?
B5 C1 B2 B3 -104.4(3) . . . . ?
B5 C1 B2 B7 -2.1(4) . . . . ?
B5 C1 B2 B8 -65.6(4) . . . . ?
B5 C1 B3 B2 105.3(3) . . . . ?
B5 C1 B3 B4 -35.9(3) . . . . ?
B5 C1 B3 B8 66.4(4) . . . . ?
B5 C1 B3 B9 3.0(4) . . . . ?
B5 C1 B4 B3 142.0(3) . . . . ?
B5 C1 B4 B9 103.2(3) . . . . ?
B5 C1 B4 B10 39.6(3) . . . . ?
B5 B1 B2 C1 -34.1(3) . . . . ?
B5 B1 B2 B3 -0.3(4) . . . . ?
B5 B1 B2 B7 101.1(3) . . . . ?
B5 B1 B2 B8 62.7(4) . . . . ?
B5 B1 B6 B7 -137.4(3) . . . . ?
B5 B1 B6 B10 -36.7(3) . . . . ?
B5 B1 B6 B11 -99.7(3) . . . . ?
B5 B1 B7 B2 -100.1(3) . . . . ?
B5 B1 B7 B6 38.2(3) . . . . ?
B5 B1 B7 B8 -62.5(4) . . . . ?
B5 B1 B7 B11 0.8(4) . . . . ?
B5 B4 B9 B3 99.9(3) . . . . ?
B5 B4 B9 B8 62.7(4) . . . . ?
B5 B4 B9 B10 -38.0(3) . . . . ?
B5 B4 B9 B11 -0.4(4) . . . . ?
B5 B4 B10 B6 37.1(3) . . . . ?
B5 B4 B10 B9 138.0(3) . . . . ?
B5 B4 B10 B11 99.8(3) . . . . ?
B5 B6 B7 B1 -38.1(3) . . . . ?
B5 B6 B7 B2 0.0(4) . . . . ?
B5 B6 B7 B8 63.0(4) . . . . ?
B5 B6 B7 B11 99.5(3) . . . . ?
B5 B6 B10 B4 -37.3(3) . . . . ?
B5 B6 B10 B9 -100.9(3) . . . . ?
B5 B6 B10 B11 -137.3(3) . . . . ?
B5 B6 B11 Br1 149.0(3) . . . . ?
B5 B6 B11 B7 -101.1(3) . . . . ?
B5 B6 B11 B8 -63.9(4) . . . . ?
B5 B6 B11 B9 0.5(4) . . . . ?
B5 B6 B11 B10 37.6(3) . . . . ?
B5 B10 B11 Br1 -147.9(3) . . . . ?
B5 B10 B11 B6 -37.8(3) . . . . ?
B5 B10 B11 B7 -0.2(4) . . . . ?
B5 B10 B11 B8 64.6(4) . . . . ?
B5 B10 B11 B9 101.6(3) . . . . ?
B6 B1 B2 C1 -97.7(3) . . . . ?
B6 B1 B2 B3 -63.8(4) . . . . ?
B6 B1 B2 B7 37.5(3) . . . . ?
B6 B1 B2 B8 -0.8(4) . . . . ?
B6 B1 B5 C1 135.0(3) . . . . ?
B6 B1 B5 B4 100.5(3) . . . . ?
B6 B1 B5 B10 37.4(3) . . . . ?
B6 B1 B7 B2 -138.2(3) . . . . ?
B6 B1 B7 B8 -100.7(3) . . . . ?
B6 B1 B7 B11 -37.4(3) . . . . ?
B6 B5 B10 B4 138.4(3) . . . . ?
B6 B5 B10 B9 100.8(3) . . . . ?
B6 B5 B10 B11 37.6(3) . . . . ?
B6 B7 B8 B2 -101.4(3) . . . . ?
B6 B7 B8 B3 -62.9(4) . . . . ?
B6 B7 B8 B9 0.1(4) . . . . ?
B6 B7 B8 B11 36.3(3) . . . . ?
B6 B7 B11 Br1 110.3(3) . . . . ?
B6 B7 B11 B8 -139.2(3) . . . . ?
B6 B7 B11 B9 -102.4(3) . . . . ?
B6 B7 B11 B10 -37.8(3) . . . . ?
B6 B10 B11 Br1 -110.1(3) . . . . ?
B6 B10 B11 B7 37.6(3) . . . . ?
B6 B10 B11 B8 102.3(3) . . . . ?
B6 B10 B11 B9 139.4(3) . . . . ?
B7 B1 B2 C1 -135.2(3) . . . . ?
B7 B1 B2 B3 -101.3(3) . . . . ?
B7 B1 B2 B8 -38.3(3) . . . . ?
B7 B1 B5 C1 96.7(3) . . . . ?
B7 B1 B5 B4 62.1(4) . . . . ?
B7 B1 B5 B6 -38.3(3) . . . . ?
B7 B1 B5 B10 -0.9(4) . . . . ?
B7 B1 B6 B5 137.4(3) . . . . ?
B7 B1 B6 B10 100.7(3) . . . . ?
B7 B1 B6 B11 37.7(3) . . . . ?
B7 B2 B3 C1 -96.7(3) . . . . ?
B7 B2 B3 B4 -62.0(4) . . . . ?
B7 B2 B3 B8 38.8(3) . . . . ?
B7 B2 B3 B9 1.4(4) . . . . ?
B7 B2 B8 B3 -137.2(3) . . . . ?
B7 B2 B8 B9 -100.1(3) . . . . ?
B7 B2 B8 B11 -37.2(3) . . . . ?
B7 B6 B10 B4 63.0(4) . . . . ?
B7 B6 B10 B5 100.4(3) . . . . ?
B7 B6 B10 B9 -0.5(4) . . . . ?
B7 B6 B10 B11 -36.9(3) . . . . ?
B7 B6 B11 Br1 -109.9(3) . . . . ?
B7 B6 B11 B8 37.2(3) . . . . ?
B7 B6 B11 B9 101.6(3) . . . . ?
B7 B6 B11 B10 138.7(3) . . . . ?
B7 B8 B9 B3 -100.3(3) . . . . ?
B7 B8 B9 B4 -62.7(4) . . . . ?
B7 B8 B9 B10 -0.5(4) . . . . ?
B7 B8 B9 B11 36.0(3) . . . . ?
B7 B8 B11 Br1 109.9(3) . . . . ?
B7 B8 B11 B6 -37.2(3) . . . . ?
B7 B8 B11 B9 -139.4(3) . . . . ?
B7 B8 B11 B10 -102.2(3) . . . . ?
B8 B2 B3 C1 -135.5(3) . . . . ?
B8 B2 B3 B4 -100.8(3) . . . . ?
B8 B2 B3 B9 -37.4(3) . . . . ?
B8 B2 B7 B1 137.8(3) . . . . ?
B8 B2 B7 B6 100.5(3) . . . . ?
B8 B2 B7 B11 37.7(3) . . . . ?
B8 B3 B4 C1 -97.8(3) . . . . ?
B8 B3 B4 B5 -64.2(4) . . . . ?
B8 B3 B4 B9 37.8(3) . . . . ?
B8 B3 B4 B10 -0.4(4) . . . . ?
B8 B3 B9 B4 -138.1(3) . . . . ?
B8 B3 B9 B10 -101.2(3) . . . . ?
B8 B3 B9 B11 -38.7(3) . . . . ?
B8 B7 B11 Br1 -110.5(3) . . . . ?
B8 B7 B11 B6 139.2(3) . . . . ?
B8 B7 B11 B9 36.8(3) . . . . ?
B8 B7 B11 B10 101.4(3) . . . . ?
B8 B9 B10 B4 -100.4(3) . . . . ?
B8 B9 B10 B5 -62.7(4) . . . . ?
B8 B9 B10 B6 0.6(4) . . . . ?
B8 B9 B10 B11 36.7(3) . . . . ?
B8 B9 B11 Br1 109.9(3) . . . . ?
B8 B9 B11 B6 -101.7(3) . . . . ?
B8 B9 B11 B7 -37.0(3) . . . . ?
B8 B9 B11 B10 -139.0(3) . . . . ?
B9 B3 B4 C1 -135.7(3) . . . . ?
B9 B3 B4 B5 -102.1(3) . . . . ?
B9 B3 B4 B10 -38.2(3) . . . . ?
B9 B3 B8 B2 138.6(3) . . . . ?
B9 B3 B8 B7 100.8(3) . . . . ?
B9 B3 B8 B11 38.5(3) . . . . ?
B9 B4 B5 C1 -96.9(3) . . . . ?
B9 B4 B5 B1 -62.5(4) . . . . ?
B9 B4 B5 B6 0.7(4) . . . . ?
B9 B4 B5 B10 38.3(3) . . . . ?
B9 B4 B10 B5 -138.0(3) . . . . ?
B9 B4 B10 B6 -100.8(3) . . . . ?
B9 B4 B10 B11 -38.2(3) . . . . ?
B9 B8 B11 Br1 -110.7(3) . . . . ?
B9 B8 B11 B6 102.2(3) . . . . ?
B9 B8 B11 B7 139.4(3) . . . . ?
B9 B8 B11 B10 37.2(3) . . . . ?
B9 B10 B11 Br1 110.5(3) . . . . ?
B9 B10 B11 B6 -139.4(3) . . . . ?
B9 B10 B11 B7 -101.8(3) . . . . ?
B9 B10 B11 B8 -37.0(3) . . . . ?
B10 B4 B5 C1 -135.1(3) . . . . ?
B10 B4 B5 B1 -100.8(3) . . . . ?
B10 B4 B5 B6 -37.5(3) . . . . ?
B10 B4 B9 B3 137.9(3) . . . . ?
B10 B4 B9 B8 100.7(3) . . . . ?
B10 B4 B9 B11 37.6(3) . . . . ?
B10 B5 B6 B1 -138.7(3) . . . . ?
B10 B5 B6 B7 -100.8(3) . . . . ?
B10 B5 B6 B11 -37.7(3) . . . . ?
B10 B6 B7 B1 -100.8(3) . . . . ?
B10 B6 B7 B2 -62.8(4) . . . . ?
B10 B6 B7 B8 0.2(4) . . . . ?
B10 B6 B7 B11 36.8(3) . . . . ?
B10 B6 B11 Br1 111.4(3) . . . . ?
B10 B6 B11 B7 -138.7(3) . . . . ?
B10 B6 B11 B8 -101.5(3) . . . . ?
B10 B6 B11 B9 -37.1(3) . . . . ?
B10 B9 B11 Br1 -111.1(3) . . . . ?
B10 B9 B11 B6 37.3(3) . . . . ?
B10 B9 B11 B7 102.0(3) . . . . ?
B10 B9 B11 B8 139.0(3) . . . . ?
B11 B6 B7 B1 -137.6(3) . . . . ?
B11 B6 B7 B2 -99.6(3) . . . . ?
B11 B6 B7 B8 -36.6(3) . . . . ?
B11 B6 B10 B4 100.0(3) . . . . ?
B11 B6 B10 B5 137.3(3) . . . . ?
B11 B6 B10 B9 36.4(3) . . . . ?
B11 B7 B8 B2 -137.7(3) . . . . ?
B11 B7 B8 B3 -99.2(3) . . . . ?
B11 B7 B8 B9 -36.2(3) . . . . ?
B11 B8 B9 B3 -136.3(3) . . . . ?
B11 B8 B9 B4 -98.7(3) . . . . ?
B11 B8 B9 B10 -36.4(3) . . . . ?
B11 B9 B10 B4 -137.1(3) . . . . ?
B11 B9 B10 B5 -99.4(3) . . . . ?
B11 B9 B10 B6 -36.1(3) . . . . ?
C7 N2 C9 C10 -176.3(4) . . . . ?
C7 N2 C11 C12 65.6(4) . . . . ?
C7 N2 C13 C14 58.0(5) . . . . ?
C9 N2 C7 C8 -64.7(5) . . . . ?
C9 N2 C11 C12 -53.9(4) . . . . ?
C9 N2 C13 C14 177.2(4) . . . . ?
C11 N2 C7 C8 174.3(4) . . . . ?
C11 N2 C9 C10 -56.9(4) . . . . ?
C11 N2 C13 C14 -61.6(5) . . . . ?
C13 N2 C7 C8 54.5(5) . . . . ?
C13 N2 C9 C10 62.9(4) . . . . ?
C13 N2 C11 C12 -173.3(4) . . . . ?

####################################################################### 
# 
# 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_141118_yjs_0078
_database_code_depnum_ccdc_archive 'CCDC 1433750'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2014-11-19
_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         'C6 H18 B11 Cl N O, C8 H20 N'
_chemical_formula_sum            'C14 H38 B11 Cl N2 O'
_chemical_formula_weight         404.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 Cl1 S1 F21'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   10.5179(11)
_cell_length_b                   17.071(2)
_cell_length_c                   27.284(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4898.9(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6459
_cell_measurement_theta_min      3.1862
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87036
_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    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.38
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15100
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.19
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0038308000
_diffrn_orient_matrix_UB_12      -0.0329763000
_diffrn_orient_matrix_UB_13      -0.0157553000
_diffrn_orient_matrix_UB_21      -0.0140219000
_diffrn_orient_matrix_UB_22      -0.0242989000
_diffrn_orient_matrix_UB_23      0.0203720000
_diffrn_orient_matrix_UB_31      -0.0658628000
_diffrn_orient_matrix_UB_32      0.0070722000
_diffrn_orient_matrix_UB_33      -0.0034352000
_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                2219
_reflns_number_total             4479
_reflns_odcompleteness_completeness 99.45
_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         0.761
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2063
_refine_ls_R_factor_gt           0.1370
_refine_ls_restrained_S_all      1.399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3850
_refine_ls_wR_factor_ref         0.4423
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H1)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(H3)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C10(H10A,
 H10B), C12(H12A,H12B), C14(H14A,H14B)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
3.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10), B11(H11)
;
_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
Cl1 Cl 0.7554(5) 0.17007(19) 0.67118(14) 0.212(3) Uani 0.712(7) d A 1 .
O1 O 0.5025(3) 0.2368(2) 0.58523(15) 0.1105(15) Uani 1 d . . .
N1 N 0.6682(3) 0.1975(2) 0.54210(13) 0.0785(12) Uani 1 d . . .
C1 C 0.6943(4) 0.3026(3) 0.60632(16) 0.0687(12) Uani 1 d A . .
C2 C 0.6160(4) 0.2434(3) 0.57634(16) 0.0716(13) Uani 1 d . . .
C3 C 0.7968(5) 0.1905(5) 0.5241(3) 0.143(3) Uani 1 d . . .
H3A H 0.8244 0.2390 0.5090 0.171 Uiso 1 calc . . R
H3B H 0.8547 0.1775 0.5506 0.171 Uiso 1 calc . . R
C4 C 0.7921(10) 0.1295(7) 0.4892(5) 0.214(6) Uani 1 d . . .
H4A H 0.8200 0.1495 0.4578 0.256 Uiso 1 calc . . R
H4B H 0.8507 0.0884 0.4990 0.256 Uiso 1 calc . . R
C5 C 0.6710(8) 0.0975(6) 0.4841(3) 0.165(4) Uani 1 d . . .
H5A H 0.6730 0.0419 0.4912 0.198 Uiso 1 calc . . R
H5B H 0.6409 0.1047 0.4508 0.198 Uiso 1 calc . . R
C6 C 0.5859(5) 0.1381(4) 0.5189(2) 0.1064(19) Uani 1 d . . .
H6A H 0.5154 0.1626 0.5019 0.128 Uiso 1 calc . . R
H6B H 0.5526 0.1019 0.5431 0.128 Uiso 1 calc . . R
B1 B 0.7569(9) 0.2738(5) 0.6598(3) 0.131(4) Uani 1 d . . .
H1 H 0.7550 0.2124 0.6720 0.157 Uiso 0.288(7) calc A 2 R
B2 B 0.6177(6) 0.3328(6) 0.6579(3) 0.130(4) Uani 1 d A . .
H2 H 0.5224 0.3128 0.6688 0.156 Uiso 1 calc . . R
B3 B 0.6439(13) 0.3946(5) 0.6066(5) 0.174(6) Uani 1 d . . .
H3 H 0.5674 0.4145 0.5821 0.208 Uiso 0.712(7) calc A 1 R
B4 B 0.7894(11) 0.3753(6) 0.5821(3) 0.138(3) Uani 1 d A . .
H4 H 0.8106 0.3814 0.5428 0.166 Uiso 1 calc . . R
B5 B 0.8534(6) 0.3043(6) 0.6144(4) 0.135(4) Uani 1 d A . .
H5 H 0.9161 0.2620 0.5960 0.162 Uiso 1 calc . . R
B6 B 0.8844(8) 0.3364(6) 0.6716(4) 0.150(4) Uani 1 d A . .
H6 H 0.9694 0.3172 0.6918 0.181 Uiso 1 calc . . R
B7 B 0.7396(8) 0.3511(6) 0.7010(3) 0.127(3) Uani 1 d A . .
H7 H 0.7273 0.3402 0.7404 0.152 Uiso 1 calc . . R
B8 B 0.6651(7) 0.4266(6) 0.6698(4) 0.143(4) Uani 1 d A . .
H8 H 0.6003 0.4668 0.6889 0.171 Uiso 1 calc . . R
B9 B 0.7629(16) 0.4573(7) 0.6226(4) 0.183(6) Uani 1 d A . .
H9 H 0.7623 0.5187 0.6103 0.219 Uiso 1 calc . . R
B10 B 0.8985(11) 0.3986(9) 0.6255(4) 0.174(6) Uani 1 d . . .
H10 H 0.9921 0.4217 0.6149 0.208 Uiso 1 calc A . R
B11 B 0.8241(6) 0.4312(5) 0.6788(3) 0.109(2) Uani 1 d A . .
H11 H 0.8658 0.4751 0.7036 0.130 Uiso 1 calc . . R
N2 N 0.2506(3) 0.1035(2) 0.65533(13) 0.0584(10) Uani 1 d . . .
C7 C 0.4159(7) 0.1102(5) 0.7248(3) 0.150(3) Uani 1 d . . .
H7A H 0.4996 0.1312 0.7297 0.225 Uiso 1 calc . . GR
H7B H 0.4106 0.0592 0.7394 0.225 Uiso 1 calc . . GR
H7C H 0.3544 0.1443 0.7397 0.225 Uiso 1 calc . . GR
C8 C 0.3886(4) 0.1039(3) 0.6697(2) 0.0858(15) Uani 1 d . . .
H8A H 0.4297 0.1476 0.6533 0.103 Uiso 1 calc . . R
H8B H 0.4275 0.0562 0.6575 0.103 Uiso 1 calc . . R
C9 C 0.2384(6) 0.2501(4) 0.6533(4) 0.140(3) Uani 1 d . . .
H9A H 0.2183 0.2543 0.6191 0.210 Uiso 1 calc . . GR
H9B H 0.3290 0.2494 0.6575 0.210 Uiso 1 calc . . GR
H9C H 0.2034 0.2941 0.6706 0.210 Uiso 1 calc . . GR
C10 C 0.1840(4) 0.1774(3) 0.6730(2) 0.0870(16) Uani 1 d . . .
H10A H 0.0951 0.1746 0.6638 0.104 Uiso 1 calc . . R
H10B H 0.1881 0.1791 0.7085 0.104 Uiso 1 calc . . R
C11 C 0.1173(7) 0.0971(6) 0.5795(3) 0.162(3) Uani 1 d . . .
H11A H 0.1211 0.0751 0.5471 0.243 Uiso 1 calc . . GR
H11B H 0.0850 0.1496 0.5777 0.243 Uiso 1 calc . . GR
H11C H 0.0621 0.0659 0.5996 0.243 Uiso 1 calc . . GR
C12 C 0.2483(5) 0.0981(4) 0.6014(2) 0.0891(16) Uani 1 d . . .
H12A H 0.2925 0.0508 0.5916 0.107 Uiso 1 calc . . R
H12B H 0.2947 0.1423 0.5880 0.107 Uiso 1 calc . . R
C13 C 0.2298(6) -0.0450(4) 0.6685(3) 0.123(2) Uani 1 d . . .
H13A H 0.2221 -0.0550 0.6340 0.184 Uiso 1 calc . . GR
H13B H 0.1817 -0.0832 0.6864 0.184 Uiso 1 calc . . GR
H13C H 0.3176 -0.0481 0.6779 0.184 Uiso 1 calc . . GR
C14 C 0.1797(5) 0.0359(3) 0.6797(2) 0.0963(17) Uani 1 d . . .
H14A H 0.1823 0.0435 0.7149 0.116 Uiso 1 calc . . R
H14B H 0.0912 0.0382 0.6698 0.116 Uiso 1 calc . . R
Cl1A Cl 0.5712(10) 0.4311(6) 0.5557(4) 0.209(6) Uani 0.288(7) d 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
Cl1 B1 1.798(9) . ?
O1 C2 1.223(5) . ?
N1 C2 1.337(5) . ?
N1 C3 1.444(6) . ?
N1 C6 1.475(7) . ?
C1 C2 1.539(6) . ?
C1 B1 1.675(9) . ?
C1 B2 1.702(7) . ?
C1 B3 1.658(9) . ?
C1 B4 1.726(10) . ?
C1 B5 1.689(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.412(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.392(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.477(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
B1 H1 1.1000 . ?
B1 B2 1.777(12) . ?
B1 B5 1.684(14) . ?
B1 B6 1.745(12) . ?
B1 B7 1.743(12) . ?
B2 H2 1.1000 . ?
B2 B3 1.776(16) . ?
B2 B7 1.767(11) . ?
B2 B8 1.709(13) . ?
B3 H3 1.1000 . ?
B3 B4 1.702(17) . ?
B3 B8 1.822(14) . ?
B3 B9 1.704(17) . ?
B3 Cl1A 1.702(13) . ?
B4 H4 1.1000 . ?
B4 B5 1.643(15) . ?
B4 B9 1.805(17) . ?
B4 B10 1.695(15) . ?
B5 H5 1.1000 . ?
B5 B6 1.686(12) . ?
B5 B10 1.704(15) . ?
B6 H6 1.1000 . ?
B6 B7 1.739(13) . ?
B6 B10 1.653(17) . ?
B6 B11 1.748(13) . ?
B7 H7 1.1000 . ?
B7 B8 1.732(15) . ?
B7 B11 1.739(12) . ?
B8 H8 1.1000 . ?
B8 B9 1.729(17) . ?
B8 B11 1.693(10) . ?
B9 H9 1.1000 . ?
B9 B10 1.745(19) . ?
B9 B11 1.724(14) . ?
B10 H10 1.1000 . ?
B10 B11 1.744(12) . ?
B11 H11 1.1000 . ?
N2 C8 1.504(5) . ?
N2 C10 1.521(5) . ?
N2 C12 1.474(6) . ?
N2 C14 1.527(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C8 1.535(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.468(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.502(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.509(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

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 C3 132.1(4) . . ?
C2 N1 C6 117.5(4) . . ?
C3 N1 C6 110.3(4) . . ?
C2 C1 B1 118.7(4) . . ?
C2 C1 B2 112.7(4) . . ?
C2 C1 B3 117.0(4) . . ?
C2 C1 B4 125.4(4) . . ?
C2 C1 B5 127.7(4) . . ?
B1 C1 B2 63.5(5) . . ?
B1 C1 B4 108.5(5) . . ?
B1 C1 B5 60.1(5) . . ?
B2 C1 B4 111.9(5) . . ?
B3 C1 B1 113.6(5) . . ?
B3 C1 B2 63.8(6) . . ?
B3 C1 B4 60.3(7) . . ?
B3 C1 B5 107.4(6) . . ?
B5 C1 B2 110.8(4) . . ?
B5 C1 B4 57.5(5) . . ?
O1 C2 N1 119.0(4) . . ?
O1 C2 C1 118.5(4) . . ?
N1 C2 C1 122.4(3) . . ?
N1 C3 H3A 110.8 . . ?
N1 C3 H3B 110.8 . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 N1 104.9(6) . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 112.9(7) . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C4 C5 C6 107.8(6) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
N1 C6 C5 104.0(5) . . ?
N1 C6 H6A 111.0 . . ?
N1 C6 H6B 111.0 . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
Cl1 B1 H1 7.7 . . ?
C1 B1 Cl1 115.8(4) . . ?
C1 B1 H1 122.4 . . ?
C1 B1 B2 59.0(4) . . ?
C1 B1 B5 60.4(5) . . ?
C1 B1 B6 106.5(7) . . ?
C1 B1 B7 107.4(6) . . ?
B2 B1 Cl1 123.7(6) . . ?
B2 B1 H1 122.2 . . ?
B5 B1 Cl1 115.9(7) . . ?
B5 B1 H1 121.9 . . ?
B5 B1 B2 107.5(6) . . ?
B5 B1 B6 58.9(6) . . ?
B5 B1 B7 107.6(6) . . ?
B6 B1 Cl1 125.4(6) . . ?
B6 B1 H1 122.8 . . ?
B6 B1 B2 106.9(6) . . ?
B7 B1 Cl1 129.3(7) . . ?
B7 B1 H1 121.6 . . ?
B7 B1 B2 60.3(5) . . ?
B7 B1 B6 59.8(5) . . ?
C1 B2 B1 57.5(4) . . ?
C1 B2 H2 124.1 . . ?
C1 B2 B3 56.9(5) . . ?
C1 B2 B7 105.1(5) . . ?
C1 B2 B8 107.6(6) . . ?
B1 B2 H2 124.6 . . ?
B3 B2 B1 103.4(6) . . ?
B3 B2 H2 122.6 . . ?
B7 B2 B1 58.9(5) . . ?
B7 B2 H2 122.4 . . ?
B7 B2 B3 107.8(6) . . ?
B8 B2 B1 106.6(5) . . ?
B8 B2 H2 120.4 . . ?
B8 B2 B3 63.0(6) . . ?
B8 B2 B7 59.8(5) . . ?
C1 B3 B2 59.3(4) . . ?
C1 B3 H3 121.6 . . ?
C1 B3 B4 61.8(5) . . ?
C1 B3 B8 104.4(6) . . ?
C1 B3 B9 111.2(9) . . ?
C1 B3 Cl1A 119.1(7) . . ?
B2 B3 H3 123.3 . . ?
B2 B3 B8 56.7(6) . . ?
B4 B3 B2 109.5(6) . . ?
B4 B3 H3 118.6 . . ?
B4 B3 B8 108.6(6) . . ?
B4 B3 B9 64.0(9) . . ?
B8 B3 H3 124.9 . . ?
B9 B3 B2 106.6(6) . . ?
B9 B3 H3 120.0 . . ?
B9 B3 B8 58.6(6) . . ?
Cl1A B3 B2 142.2(10) . . ?
Cl1A B3 H3 20.4 . . ?
Cl1A B3 B4 98.9(11) . . ?
Cl1A B3 B8 135.8(7) . . ?
Cl1A B3 B9 108.0(9) . . ?
C1 B4 H4 124.0 . . ?
C1 B4 B9 103.5(7) . . ?
B3 B4 C1 57.9(5) . . ?
B3 B4 H4 123.1 . . ?
B3 B4 B9 58.0(7) . . ?
B5 B4 C1 60.1(4) . . ?
B5 B4 B3 107.5(7) . . ?
B5 B4 H4 120.6 . . ?
B5 B4 B9 107.9(7) . . ?
B5 B4 B10 61.4(8) . . ?
B9 B4 H4 123.7 . . ?
B10 B4 C1 107.1(7) . . ?
B10 B4 B3 106.8(7) . . ?
B10 B4 H4 121.4 . . ?
B10 B4 B9 59.7(6) . . ?
C1 B5 H5 121.5 . . ?
C1 B5 B10 108.4(7) . . ?
B1 B5 C1 59.5(3) . . ?
B1 B5 H5 119.7 . . ?
B1 B5 B6 62.4(6) . . ?
B1 B5 B10 109.2(6) . . ?
B4 B5 C1 62.4(5) . . ?
B4 B5 B1 112.1(6) . . ?
B4 B5 H5 119.0 . . ?
B4 B5 B6 109.6(7) . . ?
B4 B5 B10 60.8(8) . . ?
B6 B5 C1 108.5(5) . . ?
B6 B5 H5 121.4 . . ?
B6 B5 B10 58.4(6) . . ?
B10 B5 H5 122.3 . . ?
B1 B6 H6 122.3 . . ?
B1 B6 B11 108.0(5) . . ?
B5 B6 B1 58.8(5) . . ?
B5 B6 H6 121.6 . . ?
B5 B6 B7 107.7(5) . . ?
B5 B6 B11 109.6(8) . . ?
B7 B6 B1 60.0(5) . . ?
B7 B6 H6 121.6 . . ?
B7 B6 B11 59.8(5) . . ?
B10 B6 B1 108.7(6) . . ?
B10 B6 B5 61.4(7) . . ?
B10 B6 H6 120.0 . . ?
B10 B6 B7 109.7(8) . . ?
B10 B6 B11 61.6(6) . . ?
B11 B6 H6 120.9 . . ?
B1 B7 B2 60.8(4) . . ?
B1 B7 H7 121.0 . . ?
B2 B7 H7 122.4 . . ?
B6 B7 B1 60.1(5) . . ?
B6 B7 B2 107.7(6) . . ?
B6 B7 H7 122.0 . . ?
B8 B7 B1 107.1(6) . . ?
B8 B7 B2 58.4(5) . . ?
B8 B7 B6 106.1(8) . . ?
B8 B7 H7 123.6 . . ?
B8 B7 B11 58.4(6) . . ?
B11 B7 B1 108.5(6) . . ?
B11 B7 B2 106.2(7) . . ?
B11 B7 B6 60.4(6) . . ?
B11 B7 H7 122.2 . . ?
B2 B8 B3 60.3(5) . . ?
B2 B8 B7 61.8(6) . . ?
B2 B8 H8 119.6 . . ?
B2 B8 B9 108.5(6) . . ?
B3 B8 H8 124.1 . . ?
B7 B8 B3 107.3(5) . . ?
B7 B8 H8 120.8 . . ?
B9 B8 B3 57.3(7) . . ?
B9 B8 B7 108.8(7) . . ?
B9 B8 H8 122.2 . . ?
B11 B8 B2 111.1(6) . . ?
B11 B8 B3 105.9(7) . . ?
B11 B8 B7 61.0(5) . . ?
B11 B8 H8 121.0 . . ?
B11 B8 B9 60.5(6) . . ?
B3 B9 B4 57.9(6) . . ?
B3 B9 B8 64.1(8) . . ?
B3 B9 H9 121.1 . . ?
B3 B9 B10 104.5(8) . . ?
B3 B9 B11 109.9(8) . . ?
B4 B9 H9 123.6 . . ?
B8 B9 B4 108.2(7) . . ?
B8 B9 H9 120.8 . . ?
B8 B9 B10 106.1(8) . . ?
B10 B9 B4 57.0(7) . . ?
B10 B9 H9 124.5 . . ?
B11 B9 B4 106.6(9) . . ?
B11 B9 B8 58.7(5) . . ?
B11 B9 H9 121.3 . . ?
B11 B9 B10 60.4(6) . . ?
B4 B10 B5 57.8(5) . . ?
B4 B10 B9 63.3(8) . . ?
B4 B10 H10 120.5 . . ?
B4 B10 B11 110.8(8) . . ?
B5 B10 B9 107.9(7) . . ?
B5 B10 H10 122.8 . . ?
B5 B10 B11 108.9(7) . . ?
B6 B10 B4 108.7(7) . . ?
B6 B10 B5 60.3(7) . . ?
B6 B10 B9 109.3(7) . . ?
B6 B10 H10 120.7 . . ?
B6 B10 B11 61.9(5) . . ?
B9 B10 H10 120.9 . . ?
B11 B10 B9 59.2(6) . . ?
B11 B10 H10 120.4 . . ?
B6 B11 H11 123.7 . . ?
B7 B11 B6 59.8(6) . . ?
B7 B11 B10 105.6(6) . . ?
B7 B11 H11 121.7 . . ?
B8 B11 B6 107.4(6) . . ?
B8 B11 B7 60.6(5) . . ?
B8 B11 B9 60.8(7) . . ?
B8 B11 B10 107.8(6) . . ?
B8 B11 H11 121.0 . . ?
B9 B11 B6 105.9(7) . . ?
B9 B11 B7 108.8(6) . . ?
B9 B11 B10 60.4(7) . . ?
B9 B11 H11 121.3 . . ?
B10 B11 B6 56.5(6) . . ?
B10 B11 H11 123.5 . . ?
C8 N2 C10 110.9(4) . . ?
C8 N2 C14 111.2(4) . . ?
C10 N2 C14 105.3(3) . . ?
C12 N2 C8 106.0(3) . . ?
C12 N2 C10 111.1(4) . . ?
C12 N2 C14 112.4(4) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
N2 C8 C7 115.8(4) . . ?
N2 C8 H8A 108.3 . . ?
N2 C8 H8B 108.3 . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N2 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C9 C10 N2 114.0(4) . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N2 C12 C11 114.4(5) . . ?
N2 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
N2 C14 H14A 108.4 . . ?
N2 C14 H14B 108.4 . . ?
C13 C14 N2 115.6(4) . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?

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
Cl1 B1 B2 C1 -102.1(6) . . . . ?
Cl1 B1 B2 B3 -137.3(6) . . . . ?
Cl1 B1 B2 B7 119.7(8) . . . . ?
Cl1 B1 B2 B8 157.3(7) . . . . ?
Cl1 B1 B5 C1 106.3(5) . . . . ?
Cl1 B1 B5 B4 141.4(6) . . . . ?
Cl1 B1 B5 B6 -117.3(6) . . . . ?
Cl1 B1 B5 B10 -153.2(7) . . . . ?
Cl1 B1 B6 B5 101.4(10) . . . . ?
Cl1 B1 B6 B7 -119.1(9) . . . . ?
Cl1 B1 B6 B10 138.5(8) . . . . ?
Cl1 B1 B6 B11 -156.2(7) . . . . ?
Cl1 B1 B7 B2 -111.0(9) . . . . ?
Cl1 B1 B7 B6 112.9(8) . . . . ?
Cl1 B1 B7 B8 -148.1(7) . . . . ?
Cl1 B1 B7 B11 150.4(7) . . . . ?
N1 C3 C4 C5 -0.2(14) . . . . ?
C1 B1 B2 B3 -35.2(4) . . . . ?
C1 B1 B2 B7 -138.2(6) . . . . ?
C1 B1 B2 B8 -100.6(7) . . . . ?
C1 B1 B5 B4 35.0(5) . . . . ?
C1 B1 B5 B6 136.4(6) . . . . ?
C1 B1 B5 B10 100.5(9) . . . . ?
C1 B1 B6 B5 -38.7(6) . . . . ?
C1 B1 B6 B7 100.9(7) . . . . ?
C1 B1 B6 B10 -1.6(9) . . . . ?
C1 B1 B6 B11 63.8(9) . . . . ?
C1 B1 B7 B2 36.8(6) . . . . ?
C1 B1 B7 B6 -99.3(8) . . . . ?
C1 B1 B7 B8 -0.2(8) . . . . ?
C1 B1 B7 B11 -61.8(8) . . . . ?
C1 B2 B3 B4 -37.5(5) . . . . ?
C1 B2 B3 B8 -137.4(6) . . . . ?
C1 B2 B3 B9 -105.2(10) . . . . ?
C1 B2 B3 Cl1A 99.1(12) . . . . ?
C1 B2 B7 B1 -35.6(6) . . . . ?
C1 B2 B7 B6 3.5(10) . . . . ?
C1 B2 B7 B8 101.8(7) . . . . ?
C1 B2 B7 B11 66.9(8) . . . . ?
C1 B2 B8 B3 36.5(6) . . . . ?
C1 B2 B8 B7 -97.6(6) . . . . ?
C1 B2 B8 B9 4.4(10) . . . . ?
C1 B2 B8 B11 -60.3(9) . . . . ?
C1 B3 B4 B5 -35.4(5) . . . . ?
C1 B3 B4 B9 -135.9(7) . . . . ?
C1 B3 B4 B10 -99.9(9) . . . . ?
C1 B3 B8 B2 -36.9(6) . . . . ?
C1 B3 B8 B7 4.7(10) . . . . ?
C1 B3 B8 B9 106.3(11) . . . . ?
C1 B3 B8 B11 68.6(10) . . . . ?
C1 B3 B9 B4 41.2(8) . . . . ?
C1 B3 B9 B8 -94.3(10) . . . . ?
C1 B3 B9 B10 6.8(13) . . . . ?
C1 B3 B9 B11 -56.5(14) . . . . ?
C1 B4 B5 B1 -34.0(5) . . . . ?
C1 B4 B5 B6 -101.2(6) . . . . ?
C1 B4 B5 B10 -134.4(6) . . . . ?
C1 B4 B9 B3 -37.3(6) . . . . ?
C1 B4 B9 B8 4.2(11) . . . . ?
C1 B4 B9 B10 102.0(9) . . . . ?
C1 B4 B9 B11 66.0(10) . . . . ?
C1 B4 B10 B5 40.4(6) . . . . ?
C1 B4 B10 B6 6.7(11) . . . . ?
C1 B4 B10 B9 -96.0(9) . . . . ?
C1 B4 B10 B11 -59.5(12) . . . . ?
C1 B5 B6 B1 38.8(6) . . . . ?
C1 B5 B6 B7 2.6(11) . . . . ?
C1 B5 B6 B10 -100.6(9) . . . . ?
C1 B5 B6 B11 -60.9(10) . . . . ?
C1 B5 B10 B4 -41.8(6) . . . . ?
C1 B5 B10 B6 100.9(8) . . . . ?
C1 B5 B10 B9 -1.5(11) . . . . ?
C1 B5 B10 B11 61.3(11) . . . . ?
C2 N1 C3 C4 177.7(8) . . . . ?
C2 N1 C6 C5 -179.2(6) . . . . ?
C2 C1 B1 Cl1 12.8(9) . . . . ?
C2 C1 B1 B2 -102.6(5) . . . . ?
C2 C1 B1 B5 119.3(5) . . . . ?
C2 C1 B1 B6 157.2(5) . . . . ?
C2 C1 B1 B7 -139.9(5) . . . . ?
C2 C1 B2 B1 112.0(5) . . . . ?
C2 C1 B2 B3 -110.0(5) . . . . ?
C2 C1 B2 B7 148.3(5) . . . . ?
C2 C1 B2 B8 -149.2(5) . . . . ?
C2 C1 B3 B2 103.4(5) . . . . ?
C2 C1 B3 B4 -117.2(6) . . . . ?
C2 C1 B3 B8 139.1(6) . . . . ?
C2 C1 B3 B9 -159.4(7) . . . . ?
C2 C1 B3 Cl1A -32.8(14) . . . . ?
C2 C1 B4 B3 103.6(6) . . . . ?
C2 C1 B4 B5 -115.9(6) . . . . ?
C2 C1 B4 B9 141.1(6) . . . . ?
C2 C1 B4 B10 -156.9(7) . . . . ?
C2 C1 B5 B1 -104.9(6) . . . . ?
C2 C1 B5 B4 112.0(6) . . . . ?
C2 C1 B5 B6 -145.0(7) . . . . ?
C2 C1 B5 B10 153.2(6) . . . . ?
C3 N1 C2 O1 -179.0(7) . . . . ?
C3 N1 C2 C1 -1.0(9) . . . . ?
C3 N1 C6 C5 -2.7(8) . . . . ?
C3 C4 C5 C6 -1.5(15) . . . . ?
C4 C5 C6 N1 2.5(11) . . . . ?
C6 N1 C2 O1 -3.4(7) . . . . ?
C6 N1 C2 C1 174.6(5) . . . . ?
C6 N1 C3 C4 1.9(10) . . . . ?
B1 C1 C2 O1 86.6(6) . . . . ?
B1 C1 C2 N1 -91.4(6) . . . . ?
B1 C1 B2 B3 138.0(6) . . . . ?
B1 C1 B2 B7 36.3(6) . . . . ?
B1 C1 B2 B8 98.8(6) . . . . ?
B1 C1 B3 B2 -40.8(6) . . . . ?
B1 C1 B3 B4 98.6(7) . . . . ?
B1 C1 B3 B8 -5.1(10) . . . . ?
B1 C1 B3 B9 56.4(12) . . . . ?
B1 C1 B3 Cl1A -177.0(10) . . . . ?
B1 C1 B4 B3 -107.2(6) . . . . ?
B1 C1 B4 B5 33.3(6) . . . . ?
B1 C1 B4 B9 -69.7(9) . . . . ?
B1 C1 B4 B10 -7.7(10) . . . . ?
B1 C1 B5 B4 -143.1(6) . . . . ?
B1 C1 B5 B6 -40.1(7) . . . . ?
B1 C1 B5 B10 -102.0(7) . . . . ?
B1 B2 B3 C1 35.5(4) . . . . ?
B1 B2 B3 B4 -2.0(7) . . . . ?
B1 B2 B3 B8 -102.0(5) . . . . ?
B1 B2 B3 B9 -69.7(9) . . . . ?
B1 B2 B3 Cl1A 134.5(12) . . . . ?
B1 B2 B7 B6 39.1(7) . . . . ?
B1 B2 B7 B8 137.5(7) . . . . ?
B1 B2 B7 B11 102.5(7) . . . . ?
B1 B2 B8 B3 96.9(7) . . . . ?
B1 B2 B8 B7 -37.1(6) . . . . ?
B1 B2 B8 B9 64.8(10) . . . . ?
B1 B2 B8 B11 0.1(9) . . . . ?
B1 B5 B6 B7 -36.2(8) . . . . ?
B1 B5 B6 B10 -139.4(8) . . . . ?
B1 B5 B6 B11 -99.7(7) . . . . ?
B1 B5 B10 B4 -105.1(7) . . . . ?
B1 B5 B10 B6 37.6(8) . . . . ?
B1 B5 B10 B9 -64.8(11) . . . . ?
B1 B5 B10 B11 -2.0(12) . . . . ?
B1 B6 B7 B2 -39.4(7) . . . . ?
B1 B6 B7 B8 -100.8(6) . . . . ?
B1 B6 B7 B11 -138.4(6) . . . . ?
B1 B6 B10 B4 -3.3(11) . . . . ?
B1 B6 B10 B5 -36.0(7) . . . . ?
B1 B6 B10 B9 64.1(9) . . . . ?
B1 B6 B10 B11 100.8(6) . . . . ?
B1 B6 B11 B7 37.2(6) . . . . ?
B1 B6 B11 B8 -1.8(10) . . . . ?
B1 B6 B11 B9 -65.6(9) . . . . ?
B1 B6 B11 B10 -102.0(7) . . . . ?
B1 B7 B8 B2 38.1(6) . . . . ?
B1 B7 B8 B3 -2.7(9) . . . . ?
B1 B7 B8 B9 -63.3(8) . . . . ?
B1 B7 B8 B11 -101.6(6) . . . . ?
B1 B7 B11 B6 -37.4(6) . . . . ?
B1 B7 B11 B8 99.0(6) . . . . ?
B1 B7 B11 B9 60.5(9) . . . . ?
B1 B7 B11 B10 -2.9(9) . . . . ?
B2 C1 C2 O1 15.4(7) . . . . ?
B2 C1 C2 N1 -162.6(6) . . . . ?
B2 C1 B1 Cl1 115.4(8) . . . . ?
B2 C1 B1 B5 -138.2(5) . . . . ?
B2 C1 B1 B6 -100.2(7) . . . . ?
B2 C1 B1 B7 -37.4(6) . . . . ?
B2 C1 B3 B4 139.4(6) . . . . ?
B2 C1 B3 B8 35.7(6) . . . . ?
B2 C1 B3 B9 97.2(9) . . . . ?
B2 C1 B3 Cl1A -136.2(13) . . . . ?
B2 C1 B4 B3 -39.0(6) . . . . ?
B2 C1 B4 B5 101.4(6) . . . . ?
B2 C1 B4 B9 -1.6(9) . . . . ?
B2 C1 B4 B10 60.4(9) . . . . ?
B2 C1 B5 B1 39.7(6) . . . . ?
B2 C1 B5 B4 -103.4(6) . . . . ?
B2 C1 B5 B6 -0.4(10) . . . . ?
B2 C1 B5 B10 -62.3(9) . . . . ?
B2 B1 B5 C1 -36.8(4) . . . . ?
B2 B1 B5 B4 -1.8(7) . . . . ?
B2 B1 B5 B6 99.6(6) . . . . ?
B2 B1 B5 B10 63.7(9) . . . . ?
B2 B1 B6 B5 -100.5(7) . . . . ?
B2 B1 B6 B7 39.0(7) . . . . ?
B2 B1 B6 B10 -63.4(9) . . . . ?
B2 B1 B6 B11 1.9(9) . . . . ?
B2 B1 B7 B6 -136.1(8) . . . . ?
B2 B1 B7 B8 -37.0(6) . . . . ?
B2 B1 B7 B11 -98.6(7) . . . . ?
B2 B3 B4 C1 36.4(5) . . . . ?
B2 B3 B4 B5 1.1(8) . . . . ?
B2 B3 B4 B9 -99.5(7) . . . . ?
B2 B3 B4 B10 -63.5(10) . . . . ?
B2 B3 B8 B7 41.6(7) . . . . ?
B2 B3 B8 B9 143.2(9) . . . . ?
B2 B3 B8 B11 105.5(8) . . . . ?
B2 B3 B9 B4 104.0(7) . . . . ?
B2 B3 B9 B8 -31.5(8) . . . . ?
B2 B3 B9 B10 69.7(11) . . . . ?
B2 B3 B9 B11 6.4(13) . . . . ?
B2 B7 B8 B3 -40.9(7) . . . . ?
B2 B7 B8 B9 -101.4(6) . . . . ?
B2 B7 B8 B11 -139.7(6) . . . . ?
B2 B7 B11 B6 -101.4(6) . . . . ?
B2 B7 B11 B8 35.0(5) . . . . ?
B2 B7 B11 B9 -3.5(9) . . . . ?
B2 B7 B11 B10 -67.0(8) . . . . ?
B2 B8 B9 B3 33.3(8) . . . . ?
B2 B8 B9 B4 -5.4(11) . . . . ?
B2 B8 B9 B10 -65.3(9) . . . . ?
B2 B8 B9 B11 -104.2(7) . . . . ?
B2 B8 B11 B6 1.0(10) . . . . ?
B2 B8 B11 B7 -37.6(7) . . . . ?
B2 B8 B11 B9 100.0(8) . . . . ?
B2 B8 B11 B10 60.6(11) . . . . ?
B3 C1 C2 O1 -55.7(9) . . . . ?
B3 C1 C2 N1 126.3(8) . . . . ?
B3 C1 B1 Cl1 156.3(8) . . . . ?
B3 C1 B1 B2 40.9(7) . . . . ?
B3 C1 B1 B5 -97.2(8) . . . . ?
B3 C1 B1 B6 -59.2(9) . . . . ?
B3 C1 B1 B7 3.6(9) . . . . ?
B3 C1 B2 B1 -138.0(6) . . . . ?
B3 C1 B2 B7 -101.7(7) . . . . ?
B3 C1 B2 B8 -39.2(7) . . . . ?
B3 C1 B4 B5 140.5(6) . . . . ?
B3 C1 B4 B9 37.4(7) . . . . ?
B3 C1 B4 B10 99.5(8) . . . . ?
B3 C1 B5 B1 107.6(7) . . . . ?
B3 C1 B5 B4 -35.4(7) . . . . ?
B3 C1 B5 B6 67.5(10) . . . . ?
B3 C1 B5 B10 5.7(10) . . . . ?
B3 B2 B7 B1 -95.2(7) . . . . ?
B3 B2 B7 B6 -56.0(9) . . . . ?
B3 B2 B7 B8 42.3(7) . . . . ?
B3 B2 B7 B11 7.4(8) . . . . ?
B3 B2 B8 B7 -134.0(6) . . . . ?
B3 B2 B8 B9 -32.1(9) . . . . ?
B3 B2 B8 B11 -96.7(8) . . . . ?
B3 B4 B5 C1 34.4(5) . . . . ?
B3 B4 B5 B1 0.5(8) . . . . ?
B3 B4 B5 B6 -66.8(8) . . . . ?
B3 B4 B5 B10 -100.0(7) . . . . ?
B3 B4 B9 B8 41.6(9) . . . . ?
B3 B4 B9 B10 139.4(9) . . . . ?
B3 B4 B9 B11 103.4(10) . . . . ?
B3 B4 B10 B5 101.2(7) . . . . ?
B3 B4 B10 B6 67.5(11) . . . . ?
B3 B4 B10 B9 -35.2(9) . . . . ?
B3 B4 B10 B11 1.3(13) . . . . ?
B3 B8 B9 B4 -38.7(7) . . . . ?
B3 B8 B9 B10 -98.6(8) . . . . ?
B3 B8 B9 B11 -137.5(8) . . . . ?
B3 B8 B11 B6 -62.7(9) . . . . ?
B3 B8 B11 B7 -101.3(7) . . . . ?
B3 B8 B11 B9 36.2(7) . . . . ?
B3 B8 B11 B10 -3.1(10) . . . . ?
B3 B9 B10 B4 34.7(8) . . . . ?
B3 B9 B10 B5 -3.1(12) . . . . ?
B3 B9 B10 B6 -67.1(10) . . . . ?
B3 B9 B10 B11 -104.9(9) . . . . ?
B3 B9 B11 B6 61.1(12) . . . . ?
B3 B9 B11 B7 -1.9(13) . . . . ?
B3 B9 B11 B8 -40.3(9) . . . . ?
B3 B9 B11 B10 95.8(10) . . . . ?
B4 C1 C2 O1 -127.0(7) . . . . ?
B4 C1 C2 N1 55.0(8) . . . . ?
B4 C1 B1 Cl1 -138.8(7) . . . . ?
B4 C1 B1 B2 105.9(6) . . . . ?
B4 C1 B1 B5 -32.3(6) . . . . ?
B4 C1 B1 B6 5.7(8) . . . . ?
B4 C1 B1 B7 68.5(8) . . . . ?
B4 C1 B2 B1 -100.4(6) . . . . ?
B4 C1 B2 B3 37.6(6) . . . . ?
B4 C1 B2 B7 -64.2(9) . . . . ?
B4 C1 B2 B8 -1.7(9) . . . . ?
B4 C1 B3 B2 -139.4(6) . . . . ?
B4 C1 B3 B8 -103.7(8) . . . . ?
B4 C1 B3 B9 -42.2(9) . . . . ?
B4 C1 B3 Cl1A 84.4(13) . . . . ?
B4 C1 B5 B1 143.1(6) . . . . ?
B4 C1 B5 B6 103.0(8) . . . . ?
B4 C1 B5 B10 41.1(7) . . . . ?
B4 B3 B8 B2 -101.5(7) . . . . ?
B4 B3 B8 B7 -59.9(10) . . . . ?
B4 B3 B8 B9 41.7(10) . . . . ?
B4 B3 B8 B11 4.0(10) . . . . ?
B4 B3 B9 B8 -135.5(8) . . . . ?
B4 B3 B9 B10 -34.3(9) . . . . ?
B4 B3 B9 B11 -97.6(11) . . . . ?
B4 B5 B6 B1 105.3(7) . . . . ?
B4 B5 B6 B7 69.1(10) . . . . ?
B4 B5 B6 B10 -34.1(8) . . . . ?
B4 B5 B6 B11 5.6(9) . . . . ?
B4 B5 B10 B6 142.8(7) . . . . ?
B4 B5 B10 B9 40.4(9) . . . . ?
B4 B5 B10 B11 103.1(10) . . . . ?
B4 B9 B10 B5 -37.8(7) . . . . ?
B4 B9 B10 B6 -101.8(7) . . . . ?
B4 B9 B10 B11 -139.6(7) . . . . ?
B4 B9 B11 B6 -0.1(10) . . . . ?
B4 B9 B11 B7 -63.1(10) . . . . ?
B4 B9 B11 B8 -101.5(8) . . . . ?
B4 B9 B11 B10 34.6(7) . . . . ?
B4 B10 B11 B6 100.7(9) . . . . ?
B4 B10 B11 B7 64.8(11) . . . . ?
B4 B10 B11 B8 1.3(12) . . . . ?
B4 B10 B11 B9 -38.2(9) . . . . ?
B5 C1 C2 O1 159.5(7) . . . . ?
B5 C1 C2 N1 -18.5(8) . . . . ?
B5 C1 B1 Cl1 -106.5(8) . . . . ?
B5 C1 B1 B2 138.2(5) . . . . ?
B5 C1 B1 B6 38.0(6) . . . . ?
B5 C1 B1 B7 100.8(6) . . . . ?
B5 C1 B2 B1 -38.2(6) . . . . ?
B5 C1 B2 B3 99.8(7) . . . . ?
B5 C1 B2 B7 -1.9(9) . . . . ?
B5 C1 B2 B8 60.6(8) . . . . ?
B5 C1 B3 B2 -105.1(6) . . . . ?
B5 C1 B3 B4 34.3(6) . . . . ?
B5 C1 B3 B8 -69.4(9) . . . . ?
B5 C1 B3 B9 -7.9(12) . . . . ?
B5 C1 B3 Cl1A 118.7(11) . . . . ?
B5 C1 B4 B3 -140.5(6) . . . . ?
B5 C1 B4 B9 -103.0(8) . . . . ?
B5 C1 B4 B10 -41.0(7) . . . . ?
B5 B1 B2 C1 37.4(4) . . . . ?
B5 B1 B2 B3 2.2(6) . . . . ?
B5 B1 B2 B7 -100.7(6) . . . . ?
B5 B1 B2 B8 -63.2(7) . . . . ?
B5 B1 B6 B7 139.5(8) . . . . ?
B5 B1 B6 B10 37.1(8) . . . . ?
B5 B1 B6 B11 102.4(9) . . . . ?
B5 B1 B7 B2 100.4(7) . . . . ?
B5 B1 B7 B6 -35.7(7) . . . . ?
B5 B1 B7 B8 63.4(8) . . . . ?
B5 B1 B7 B11 1.8(8) . . . . ?
B5 B4 B9 B3 -99.9(7) . . . . ?
B5 B4 B9 B8 -58.3(11) . . . . ?
B5 B4 B9 B10 39.5(8) . . . . ?
B5 B4 B9 B11 3.5(11) . . . . ?
B5 B4 B10 B6 -33.7(8) . . . . ?
B5 B4 B10 B9 -136.4(8) . . . . ?
B5 B4 B10 B11 -99.9(10) . . . . ?
B5 B6 B7 B1 35.6(7) . . . . ?
B5 B6 B7 B2 -3.8(11) . . . . ?
B5 B6 B7 B8 -65.1(9) . . . . ?
B5 B6 B7 B11 -102.8(9) . . . . ?
B5 B6 B10 B4 32.7(7) . . . . ?
B5 B6 B10 B9 100.1(7) . . . . ?
B5 B6 B10 B11 136.8(6) . . . . ?
B5 B6 B11 B7 99.6(7) . . . . ?
B5 B6 B11 B8 60.6(9) . . . . ?
B5 B6 B11 B9 -3.2(10) . . . . ?
B5 B6 B11 B10 -39.6(6) . . . . ?
B5 B10 B11 B6 38.9(8) . . . . ?
B5 B10 B11 B7 3.0(11) . . . . ?
B5 B10 B11 B8 -60.5(12) . . . . ?
B5 B10 B11 B9 -100.1(9) . . . . ?
B6 B1 B2 C1 99.4(7) . . . . ?
B6 B1 B2 B3 64.2(7) . . . . ?
B6 B1 B2 B7 -38.8(7) . . . . ?
B6 B1 B2 B8 -1.3(9) . . . . ?
B6 B1 B5 C1 -136.4(6) . . . . ?
B6 B1 B5 B4 -101.4(7) . . . . ?
B6 B1 B5 B10 -35.9(8) . . . . ?
B6 B1 B7 B2 136.1(8) . . . . ?
B6 B1 B7 B8 99.1(8) . . . . ?
B6 B1 B7 B11 37.5(6) . . . . ?
B6 B5 B10 B4 -142.8(7) . . . . ?
B6 B5 B10 B9 -102.4(8) . . . . ?
B6 B5 B10 B11 -39.6(7) . . . . ?
B6 B7 B8 B2 101.2(6) . . . . ?
B6 B7 B8 B3 60.3(9) . . . . ?
B6 B7 B8 B9 -0.2(8) . . . . ?
B6 B7 B8 B11 -38.6(5) . . . . ?
B6 B7 B11 B8 136.4(6) . . . . ?
B6 B7 B11 B9 97.9(8) . . . . ?
B6 B7 B11 B10 34.4(7) . . . . ?
B6 B10 B11 B7 -35.9(6) . . . . ?
B6 B10 B11 B8 -99.4(8) . . . . ?
B6 B10 B11 B9 -139.0(7) . . . . ?
B7 B1 B2 C1 138.2(6) . . . . ?
B7 B1 B2 B3 103.0(6) . . . . ?
B7 B1 B2 B8 37.5(7) . . . . ?
B7 B1 B5 C1 -100.4(6) . . . . ?
B7 B1 B5 B4 -65.3(7) . . . . ?
B7 B1 B5 B6 36.1(6) . . . . ?
B7 B1 B5 B10 0.1(10) . . . . ?
B7 B1 B6 B5 -139.5(8) . . . . ?
B7 B1 B6 B10 -102.4(8) . . . . ?
B7 B1 B6 B11 -37.1(6) . . . . ?
B7 B2 B3 C1 96.7(6) . . . . ?
B7 B2 B3 B4 59.2(7) . . . . ?
B7 B2 B3 B8 -40.7(6) . . . . ?
B7 B2 B3 B9 -8.5(11) . . . . ?
B7 B2 B3 Cl1A -164.2(12) . . . . ?
B7 B2 B8 B3 134.0(6) . . . . ?
B7 B2 B8 B9 101.9(8) . . . . ?
B7 B2 B8 B11 37.3(6) . . . . ?
B7 B6 B10 B4 -67.2(10) . . . . ?
B7 B6 B10 B5 -100.0(6) . . . . ?
B7 B6 B10 B9 0.2(9) . . . . ?
B7 B6 B10 B11 36.8(5) . . . . ?
B7 B6 B11 B8 -39.0(6) . . . . ?
B7 B6 B11 B9 -102.8(8) . . . . ?
B7 B6 B11 B10 -139.2(6) . . . . ?
B7 B8 B9 B3 98.9(7) . . . . ?
B7 B8 B9 B4 60.2(9) . . . . ?
B7 B8 B9 B10 0.3(8) . . . . ?
B7 B8 B9 B11 -38.6(6) . . . . ?
B7 B8 B11 B6 38.7(7) . . . . ?
B7 B8 B11 B9 137.6(7) . . . . ?
B7 B8 B11 B10 98.2(8) . . . . ?
B8 B2 B3 C1 137.4(6) . . . . ?
B8 B2 B3 B4 99.9(6) . . . . ?
B8 B2 B3 B9 32.2(8) . . . . ?
B8 B2 B3 Cl1A -123.5(14) . . . . ?
B8 B2 B7 B1 -137.5(7) . . . . ?
B8 B2 B7 B6 -98.3(8) . . . . ?
B8 B2 B7 B11 -35.0(6) . . . . ?
B8 B3 B4 C1 96.7(7) . . . . ?
B8 B3 B4 B5 61.3(9) . . . . ?
B8 B3 B4 B9 -39.2(7) . . . . ?
B8 B3 B4 B10 -3.2(11) . . . . ?
B8 B3 B9 B4 135.5(8) . . . . ?
B8 B3 B9 B10 101.2(8) . . . . ?
B8 B3 B9 B11 37.9(7) . . . . ?
B8 B7 B11 B6 -136.4(6) . . . . ?
B8 B7 B11 B9 -38.5(8) . . . . ?
B8 B7 B11 B10 -102.0(8) . . . . ?
B8 B9 B10 B4 101.5(7) . . . . ?
B8 B9 B10 B5 63.6(9) . . . . ?
B8 B9 B10 B6 -0.3(9) . . . . ?
B8 B9 B10 B11 -38.1(6) . . . . ?
B8 B9 B11 B6 101.3(7) . . . . ?
B8 B9 B11 B7 38.4(7) . . . . ?
B8 B9 B11 B10 136.0(7) . . . . ?
B9 B3 B4 C1 135.9(7) . . . . ?
B9 B3 B4 B5 100.5(7) . . . . ?
B9 B3 B4 B10 36.0(8) . . . . ?
B9 B3 B8 B2 -143.2(9) . . . . ?
B9 B3 B8 B7 -101.6(8) . . . . ?
B9 B3 B8 B11 -37.7(8) . . . . ?
B9 B4 B5 C1 95.7(8) . . . . ?
B9 B4 B5 B1 61.7(9) . . . . ?
B9 B4 B5 B6 -5.6(10) . . . . ?
B9 B4 B5 B10 -38.7(7) . . . . ?
B9 B4 B10 B5 136.4(8) . . . . ?
B9 B4 B10 B6 102.7(8) . . . . ?
B9 B4 B10 B11 36.5(8) . . . . ?
B9 B8 B11 B6 -98.9(8) . . . . ?
B9 B8 B11 B7 -137.6(7) . . . . ?
B9 B8 B11 B10 -39.3(8) . . . . ?
B9 B10 B11 B6 139.0(7) . . . . ?
B9 B10 B11 B7 103.1(7) . . . . ?
B9 B10 B11 B8 39.5(8) . . . . ?
B10 B4 B5 C1 134.4(6) . . . . ?
B10 B4 B5 B1 100.4(7) . . . . ?
B10 B4 B5 B6 33.2(6) . . . . ?
B10 B4 B9 B3 -139.4(9) . . . . ?
B10 B4 B9 B8 -97.8(8) . . . . ?
B10 B4 B9 B11 -36.0(7) . . . . ?
B10 B5 B6 B1 139.4(8) . . . . ?
B10 B5 B6 B7 103.2(9) . . . . ?
B10 B5 B6 B11 39.7(7) . . . . ?
B10 B6 B7 B1 100.8(7) . . . . ?
B10 B6 B7 B2 61.4(9) . . . . ?
B10 B6 B7 B8 0.0(8) . . . . ?
B10 B6 B7 B11 -37.6(6) . . . . ?
B10 B6 B11 B7 139.2(6) . . . . ?
B10 B6 B11 B8 100.2(8) . . . . ?
B10 B6 B11 B9 36.4(7) . . . . ?
B10 B9 B11 B6 -34.7(7) . . . . ?
B10 B9 B11 B7 -97.6(8) . . . . ?
B10 B9 B11 B8 -136.0(7) . . . . ?
B11 B6 B7 B1 138.4(6) . . . . ?
B11 B6 B7 B2 99.0(8) . . . . ?
B11 B6 B7 B8 37.7(5) . . . . ?
B11 B6 B10 B4 -104.1(9) . . . . ?
B11 B6 B10 B5 -136.8(6) . . . . ?
B11 B6 B10 B9 -36.7(6) . . . . ?
B11 B7 B8 B2 139.7(6) . . . . ?
B11 B7 B8 B3 98.9(8) . . . . ?
B11 B7 B8 B9 38.3(6) . . . . ?
B11 B8 B9 B3 137.5(8) . . . . ?
B11 B8 B9 B4 98.8(10) . . . . ?
B11 B8 B9 B10 38.9(6) . . . . ?
B11 B9 B10 B4 139.6(7) . . . . ?
B11 B9 B10 B5 101.8(9) . . . . ?
B11 B9 B10 B6 37.8(6) . . . . ?
C8 N2 C10 C9 59.7(7) . . . . ?
C8 N2 C12 C11 -179.8(6) . . . . ?
C8 N2 C14 C13 -58.8(7) . . . . ?
C10 N2 C8 C7 58.6(6) . . . . ?
C10 N2 C12 C11 -59.2(7) . . . . ?
C10 N2 C14 C13 -179.0(5) . . . . ?
C12 N2 C8 C7 179.3(6) . . . . ?
C12 N2 C10 C9 -58.0(6) . . . . ?
C12 N2 C14 C13 59.9(6) . . . . ?
C14 N2 C8 C7 -58.3(6) . . . . ?
C14 N2 C10 C9 -179.9(6) . . . . ?
C14 N2 C12 C11 58.5(7) . . . . ?
Cl1A B3 B4 C1 -118.4(6) . . . . ?
Cl1A B3 B4 B5 -153.7(7) . . . . ?
Cl1A B3 B4 B9 105.8(8) . . . . ?
Cl1A B3 B4 B10 141.7(8) . . . . ?
Cl1A B3 B8 B2 132.9(17) . . . . ?
Cl1A B3 B8 B7 174.5(13) . . . . ?
Cl1A B3 B8 B9 -83.8(15) . . . . ?
Cl1A B3 B8 B11 -121.5(14) . . . . ?
Cl1A B3 B9 B4 -91.3(11) . . . . ?
Cl1A B3 B9 B8 133.2(10) . . . . ?
Cl1A B3 B9 B10 -125.7(9) . . . . ?
Cl1A B3 B9 B11 171.0(10) . . . . ?

####################################################################### 
# 
# 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_160714_SD_4
_database_code_depnum_ccdc_archive 'CCDC 1512465'
_audit_update_record             
;
2017-01-22 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H69 B11 N2 O9'
_chemical_formula_weight         768.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   15.7074(16)
_cell_length_b                   17.9799(16)
_cell_length_c                   16.5251(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.384(9)
_cell_angle_gamma                90
_cell_volume                     4617.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2189
_cell_measurement_theta_min      2.9741
_cell_measurement_theta_max      29.3030

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54039
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_reflns_number            18984
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8419
_reflns_number_gt                3182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_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_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8419
_refine_ls_number_parameters     559
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1015
_refine_ls_wR_factor_ref         0.3875
_refine_ls_wR_factor_gt          0.2977
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O -0.0906(2) 0.10025(19) -0.3048(2) 0.1116(10) Uani 1 1 d . . . . .
O2 O -0.3607(5) 0.2595(4) -0.0488(5) 0.181(3) Uani 0.686(9) 1 d . . P A 1
O3 O -0.3060(5) 0.1619(4) -0.0592(5) 0.225(3) Uani 1 1 d . . . . .
O4 O 0.0909(3) -0.0022(2) -0.0733(3) 0.1676(18) Uani 1 1 d . . . . .
O5 O 0.1435(2) 0.05767(17) 0.0376(2) 0.1156(11) Uani 1 1 d . . . . .
O6 O 0.1659(3) 0.0723(3) -0.4175(4) 0.186(2) Uani 1 1 d . . . . .
O7 O 0.2813(2) 0.13748(19) -0.3927(2) 0.1271(12) Uani 1 1 d . . . . .
O8 O -0.1471(3) 0.3062(3) -0.5994(3) 0.1578(17) Uani 1 1 d . . . . .
O9 O -0.1782(4) 0.4200(3) -0.5825(2) 0.182(2) Uani 1 1 d . . . . .
N1 N -0.2104(2) 0.1589(2) -0.3476(2) 0.1006(11) Uani 1 1 d . . . . .
C1 C -0.0819(2) 0.2271(2) -0.2705(2) 0.0784(11) Uani 1 1 d . . . . .
C2 C -0.1295(3) 0.1589(3) -0.3089(2) 0.0849(11) Uani 1 1 d . . . . .
C3 C -0.2772(4) 0.2162(4) -0.3589(4) 0.156(2) Uani 1 1 d . . . . .
H3AA H -0.2709 0.2487 -0.4046 0.187 Uiso 0.588(14) 1 calc R U P B 1
H3AB H -0.2775 0.2458 -0.3099 0.187 Uiso 0.588(14) 1 calc R U P B 1
H3BC H -0.2531 0.2657 -0.3619 0.187 Uiso 0.412(14) 1 calc DR U P B 2
H3BD H -0.3135 0.2148 -0.3163 0.187 Uiso 0.412(14) 1 calc R U P B 2
C4 C -0.3622(8) 0.1642(10) -0.3777(13) 0.184(6) Uani 0.588(14) 1 d . U P B 1
H4A H -0.3792 0.1447 -0.3277 0.221 Uiso 0.588(14) 1 calc R U P B 1
H4B H -0.4102 0.1911 -0.4081 0.221 Uiso 0.588(14) 1 calc R U P B 1
C5 C -0.3335(5) 0.1088(6) -0.4241(6) 0.207(4) Uani 1 1 d . . . . .
H5AA H -0.3325 0.1260 -0.4796 0.249 Uiso 0.588(14) 1 calc R U P B 1
H5AB H -0.3712 0.0658 -0.4260 0.249 Uiso 0.588(14) 1 calc R U P B 1
H5BC H -0.3756 0.0997 -0.3877 0.249 Uiso 0.412(14) 1 calc R U P B 2
H5BD H -0.3497 0.0812 -0.4745 0.249 Uiso 0.412(14) 1 calc R U P B 2
C6 C -0.2447(3) 0.0887(3) -0.3845(3) 0.1245(17) Uani 1 1 d . . . . .
H6A H -0.2463 0.0507 -0.3430 0.149 Uiso 1 1 calc R U . . .
H6B H -0.2101 0.0709 -0.4246 0.149 Uiso 1 1 calc R U . . .
C7 C -0.1732(3) 0.2199(3) -0.1329(3) 0.1102(16) Uani 1 1 d . . . . .
H7A H -0.1721 0.1685 -0.1267 0.132 Uiso 0.686(9) 1 calc R U P A 1
H7B H -0.2136 0.1913 -0.1660 0.132 Uiso 0.314(9) 1 calc R U P A 2
C8 C -0.2351(6) 0.2572(5) -0.1065(7) 0.130(3) Uani 0.686(9) 1 d . . P A 1
H8 H -0.2335 0.3088 -0.1109 0.156 Uiso 0.686(9) 1 calc R U P A 1
C9 C -0.3055(7) 0.2255(6) -0.0712(6) 0.132(4) Uani 0.686(9) 1 d . . P A 1
C10 C -0.3765(9) 0.1265(8) -0.0193(9) 0.296(8) Uani 1 1 d . . . . .
H10A H -0.3515 0.0940 0.0247 0.356 Uiso 1 1 calc R U . . .
H10B H -0.4093 0.1648 0.0037 0.356 Uiso 1 1 calc R U . . .
C11 C -0.4252(7) 0.0897(7) -0.0718(10) 0.296(9) Uani 1 1 d . . . . .
H11A H -0.4629 0.1230 -0.1054 0.443 Uiso 1 1 calc R U . . .
H11B H -0.4587 0.0558 -0.0446 0.443 Uiso 1 1 calc R U . . .
H11C H -0.3912 0.0624 -0.1053 0.443 Uiso 1 1 calc R U . . .
C12 C -0.0809(3) 0.2937(3) -0.4273(3) 0.1049(14) Uani 1 1 d . . . . .
H12A H -0.0301 0.2842 -0.4527 0.126 Uiso 1 1 calc R U . . .
H12B H -0.1190 0.2514 -0.4390 0.126 Uiso 1 1 calc R U . . .
C13 C -0.1232(4) 0.3574(3) -0.4658(3) 0.1180(17) Uani 1 1 d . . . . .
H13A H -0.0853 0.3998 -0.4534 0.142 Uiso 1 1 calc R U . . .
H13B H -0.1742 0.3666 -0.4405 0.142 Uiso 1 1 calc R U . . .
C14 C -0.1499(3) 0.3555(4) -0.5558(3) 0.1113(16) Uani 1 1 d . . . . .
C15 C -0.2108(7) 0.4283(5) -0.6700(4) 0.207(4) Uani 1 1 d . . . . .
H15A H -0.2123 0.3802 -0.6969 0.249 Uiso 1 1 calc R U . . .
H15B H -0.2689 0.4482 -0.6770 0.249 Uiso 1 1 calc R U . . .
C16 C -0.1613(9) 0.4725(7) -0.7019(6) 0.304(8) Uani 1 1 d . . . . .
H16A H -0.1065 0.4490 -0.7028 0.456 Uiso 1 1 calc R U . . .
H16B H -0.1534 0.5173 -0.6702 0.456 Uiso 1 1 calc R U . . .
H16C H -0.1867 0.4843 -0.7568 0.456 Uiso 1 1 calc R U . . .
C17 C 0.0682(3) 0.1729(3) -0.3370(3) 0.0955(13) Uani 1 1 d . . . . .
H17A H 0.0648 0.1243 -0.3120 0.115 Uiso 1 1 calc R U . . .
H17B H 0.0342 0.1708 -0.3909 0.115 Uiso 1 1 calc R U . . .
C18 C 0.1592(3) 0.1868(2) -0.3471(3) 0.0981(13) Uani 1 1 d . . . . .
H18A H 0.1619 0.2332 -0.3765 0.118 Uiso 1 1 calc R U . . .
H18B H 0.1924 0.1932 -0.2933 0.118 Uiso 1 1 calc R U . . .
C19 C 0.2005(3) 0.1281(3) -0.3906(3) 0.1081(15) Uani 1 1 d . . . . .
C20 C 0.3264(4) 0.0829(4) -0.4366(4) 0.143(2) Uani 1 1 d . . . . .
H20A H 0.3153 0.0332 -0.4180 0.172 Uiso 1 1 calc R U . . .
H20B H 0.3057 0.0858 -0.4948 0.172 Uiso 1 1 calc R U . . .
C21 C 0.4169(4) 0.0978(4) -0.4220(5) 0.183(3) Uani 1 1 d . . . . .
H21A H 0.4454 0.0683 -0.4585 0.274 Uiso 1 1 calc R U . . .
H21B H 0.4392 0.0854 -0.3665 0.274 Uiso 1 1 calc R U . . .
H21C H 0.4267 0.1495 -0.4314 0.274 Uiso 1 1 calc R U . . .
C22 C 0.0146(3) 0.1266(2) -0.1488(3) 0.0951(13) Uani 1 1 d . . . . .
H22A H -0.0396 0.1021 -0.1447 0.114 Uiso 1 1 calc R U . . .
H22B H 0.0441 0.0976 -0.1857 0.114 Uiso 1 1 calc R U . . .
C23 C 0.0679(4) 0.1276(2) -0.0666(3) 0.1214(17) Uani 1 1 d . . . . .
H23A H 0.1170 0.1599 -0.0687 0.146 Uiso 1 1 calc R U . . .
H23B H 0.0340 0.1489 -0.0277 0.146 Uiso 1 1 calc R U . . .
C24 C 0.0994(4) 0.0535(3) -0.0366(4) 0.1143(16) Uani 1 1 d . . . . .
C25 C 0.1818(4) -0.0096(3) 0.0720(4) 0.1348(19) Uani 1 1 d . . . . .
H25A H 0.1379 -0.0478 0.0705 0.162 Uiso 1 1 calc R U . . .
H25B H 0.2246 -0.0266 0.0396 0.162 Uiso 1 1 calc R U . . .
C26 C 0.2213(5) 0.0017(3) 0.1547(4) 0.149(2) Uani 1 1 d . . . . .
H26A H 0.2655 0.0387 0.1561 0.224 Uiso 1 1 calc R U . . .
H26B H 0.2463 -0.0442 0.1765 0.224 Uiso 1 1 calc R U . . .
H26C H 0.1788 0.0180 0.1870 0.224 Uiso 1 1 calc R U . . .
B1 B -0.0997(3) 0.2584(3) -0.1753(3) 0.0884(14) Uani 1 1 d . . . . .
B2 B -0.1278(3) 0.3141(3) -0.2643(3) 0.0950(15) Uani 1 1 d . . . . .
H2 H -0.1953 0.3274 -0.2877 0.114 Uiso 1 1 calc DR U . . .
B3 B -0.0523(3) 0.2973(3) -0.3317(3) 0.0940(15) Uani 1 1 d . . . . .
B4 B 0.0259(3) 0.2320(3) -0.2839(3) 0.0851(13) Uani 1 1 d . . . . .
B5 B -0.0046(3) 0.2082(3) -0.1869(3) 0.0858(13) Uani 1 1 d . . . . .
B6 B 0.0009(4) 0.2901(3) -0.1268(3) 0.0979(15) Uani 1 1 d . . . . .
H6 H 0.0183 0.2880 -0.0600 0.117 Uiso 1 1 calc R U . . .
B7 B -0.0750(4) 0.3537(3) -0.1746(3) 0.1014(16) Uani 1 1 d . . . . .
H7 H -0.1080 0.3932 -0.1389 0.122 Uiso 1 1 calc R U . . .
B8 B -0.0449(4) 0.3770(3) -0.2696(4) 0.1045(17) Uani 1 1 d . . . . .
H8A H -0.0574 0.4325 -0.2967 0.125 Uiso 1 1 calc R U . . .
B9 B 0.0481(3) 0.3275(3) -0.2817(3) 0.0941(15) Uani 1 1 d . . . . .
H9 H 0.0968 0.3499 -0.3166 0.113 Uiso 1 1 calc R U . . .
B10 B 0.0772(3) 0.2739(3) -0.1928(3) 0.0912(14) Uani 1 1 d . . . . .
H10 H 0.1447 0.2614 -0.1689 0.109 Uiso 1 1 calc R U . . .
B11 B 0.0340(4) 0.3648(3) -0.1848(3) 0.1030(16) Uani 1 1 d . . . . .
H11 H 0.0726 0.4115 -0.1564 0.124 Uiso 1 1 calc R U . . .
N2 N 0.0454(3) -0.1222(2) -0.3018(3) 0.1311(16) Uani 1 1 d . . . . .
C27 C 0.0424(8) -0.1468(6) -0.3910(7) 0.194(5) Uani 0.759(12) 1 d . . P C 4
H27A H 0.0870 -0.1836 -0.3942 0.233 Uiso 0.759(12) 1 calc R U P C 4
H27B H -0.0127 -0.1701 -0.4095 0.233 Uiso 0.759(12) 1 calc R U P C 4
C28 C 0.0552(13) -0.0820(8) -0.4478(8) 0.393(12) Uani 1 1 d . . . . .
H28A H 0.0529 -0.1000 -0.5027 0.589 Uiso 1 1 calc R U . C 4
H28B H 0.0106 -0.0459 -0.4458 0.589 Uiso 1 1 calc R U . C 4
H28C H 0.1102 -0.0594 -0.4304 0.589 Uiso 1 1 calc R U . C 4
C29 C 0.1320(6) -0.0850(6) -0.2769(8) 0.198(5) Uani 0.759(12) 1 d D . P C 4
H29A H 0.1442 -0.0501 -0.3184 0.237 Uiso 0.759(12) 1 calc R U P C 4
H29B H 0.1332 -0.0587 -0.2255 0.237 Uiso 0.759(12) 1 calc R U P C 4
C30 C 0.1961(8) -0.1478(8) -0.2681(17) 0.53(2) Uani 1 1 d D . . . .
H30A H 0.2529 -0.1283 -0.2522 0.794 Uiso 1 1 calc R U . C 4
H30B H 0.1826 -0.1819 -0.2270 0.794 Uiso 1 1 calc R U . C 4
H30C H 0.1936 -0.1734 -0.3194 0.794 Uiso 1 1 calc R U . C 4
C31 C 0.0317(17) -0.1900(5) -0.2584(9) 0.325(13) Uani 0.759(12) 1 d D . P C 4
H31A H 0.0826 -0.2212 -0.2535 0.390 Uiso 0.759(12) 1 calc R U P C 4
H31B H -0.0165 -0.2176 -0.2872 0.390 Uiso 0.759(12) 1 calc R U P C 4
C32 C 0.013(2) -0.1663(9) -0.1721(9) 0.59(3) Uani 1 1 d D . . . .
H32A H 0.0031 -0.2098 -0.1410 0.880 Uiso 1 1 calc R U . C 4
H32B H 0.0608 -0.1390 -0.1444 0.880 Uiso 1 1 calc R U . C 4
H32C H -0.0378 -0.1355 -0.1779 0.880 Uiso 1 1 calc R U . C 4
C33 C -0.0137(8) -0.0592(7) -0.2971(12) 0.251(9) Uani 0.759(12) 1 d . . P C 4
H33A H 0.0057 -0.0163 -0.3250 0.301 Uiso 0.759(12) 1 calc R U P C 4
H33B H -0.0153 -0.0460 -0.2405 0.301 Uiso 0.759(12) 1 calc R U P C 4
C34 C -0.1113(8) -0.0853(9) -0.3419(11) 0.376(10) Uani 1 1 d . . . . .
H34A H -0.1511 -0.0451 -0.3397 0.564 Uiso 1 1 calc R U . C 4
H34B H -0.1090 -0.0981 -0.3979 0.564 Uiso 1 1 calc R U . C 4
H34C H -0.1299 -0.1277 -0.3138 0.564 Uiso 1 1 calc R U . C 4
C9A C -0.2453(16) 0.1912(14) -0.0103(15) 0.133(7) Uiso 0.314(9) 1 d . . P A 2
C8A C -0.1816(18) 0.2253(12) -0.0546(11) 0.136(8) Uani 0.314(9) 1 d . . P A 2
H8AA H -0.1410 0.2550 -0.0233 0.163 Uiso 0.314(9) 1 calc R U P A 2
O2A O -0.2341(12) 0.1749(10) 0.0617(9) 0.187(8) Uani 0.314(9) 1 d . . P A 2
C4A C -0.3247(14) 0.1911(15) -0.4406(19) 0.193(7) Uani 0.412(14) 1 d . U P B 2
H4AA H -0.2914 0.2000 -0.4847 0.231 Uiso 0.412(14) 1 calc R U P B 2
H4AB H -0.3803 0.2151 -0.4532 0.231 Uiso 0.412(14) 1 calc R U P B 2
C31B C 0.0125(16) -0.0852(13) -0.2213(14) 0.112(8) Uiso 0.241(12) 1 d . . P C 5
C27B C 0.049(2) -0.0590(19) -0.3505(18) 0.150(11) Uiso 0.241(12) 1 d . . P C 5
C29B C 0.095(3) -0.180(3) -0.297(3) 0.218(18) Uiso 0.241(12) 1 d . . P C 5
C33B C -0.057(2) -0.1618(19) -0.3469(19) 0.169(13) Uiso 0.241(12) 1 d . . P C 5


_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
O1 C2 1.215(5) . ?
O2 C9 1.164(9) . ?
O3 C9 1.161(9) . ?
O3 C9A 1.27(2) . ?
O3 C10 1.508(10) . ?
O4 C24 1.168(6) . ?
O5 C24 1.319(6) . ?
O5 C25 1.431(6) . ?
O6 C19 1.195(6) . ?
O7 C19 1.286(6) . ?
O7 C20 1.463(6) . ?
O8 C14 1.147(6) . ?
O9 C14 1.296(6) . ?
O9 C15 1.470(7) . ?
N1 C2 1.338(5) . ?
N1 C3 1.463(7) . ?
N1 C6 1.469(6) . ?
C1 C2 1.525(6) . ?
C1 B3 1.723(6) . ?
C1 B1 1.731(6) . ?
C1 B2 1.732(6) . ?
C1 B5 1.734(6) . ?
C1 B4 1.742(6) . ?
C3 C4A 1.51(2) . ?
C3 C4 1.624(15) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C4 C5 1.373(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.497(8) . ?
C5 C4A 1.51(3) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.307(9) . ?
C7 C8A 1.324(15) . ?
C7 B1 1.594(7) . ?
C7 H7A 0.9300 . ?
C7 H7B 0.9300 . ?
C8 C9 1.441(12) . ?
C8 H8 0.9300 . ?
C10 C11 1.257(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.426(6) . ?
C12 B3 1.579(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.485(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.278(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.484(6) . ?
C17 B4 1.586(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.480(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.431(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.488(6) . ?
C22 B5 1.608(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.482(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 C26 1.430(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
B1 B7 1.756(7) . ?
B1 B6 1.758(8) . ?
B1 B5 1.779(7) . ?
B1 B2 1.780(7) . ?
B2 B8 1.736(7) . ?
B2 B7 1.741(8) . ?
B2 B3 1.769(7) . ?
B2 H2 1.1000 . ?
B3 B9 1.755(7) . ?
B3 B8 1.756(8) . ?
B3 B4 1.796(7) . ?
B4 B9 1.750(7) . ?
B4 B10 1.768(7) . ?
B4 B5 1.790(7) . ?
B5 B10 1.758(7) . ?
B5 B6 1.771(7) . ?
B6 B7 1.754(8) . ?
B6 B10 1.758(7) . ?
B6 B11 1.771(7) . ?
B6 H6 1.1000 . ?
B7 B8 1.756(8) . ?
B7 B11 1.757(8) . ?
B7 H7 1.1000 . ?
B8 B11 1.744(8) . ?
B8 B9 1.747(8) . ?
B8 H8A 1.1000 . ?
B9 B10 1.759(7) . ?
B9 B11 1.779(7) . ?
B9 H9 1.1000 . ?
B10 B11 1.781(7) . ?
B10 H10 1.1000 . ?
B11 H11 1.1000 . ?
N2 C29B 1.29(5) . ?
N2 C27B 1.40(3) . ?
N2 C31 1.447(11) . ?
N2 C33 1.472(11) . ?
N2 C29 1.518(10) . ?
N2 C27 1.534(11) . ?
N2 C31B 1.64(2) . ?
N2 C33B 1.82(3) . ?
C27 C28 1.527(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C27B 1.68(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.506(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C29B 1.69(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.558(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C31B 1.67(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.669(15) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C33B 1.63(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C9A O2A 1.21(2) . ?
C9A C8A 1.46(3) . ?
C8A H8AA 0.9300 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?

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
C9 O3 C10 120.9(9) . . ?
C9A O3 C10 115.3(15) . . ?
C24 O5 C25 117.0(4) . . ?
C19 O7 C20 118.5(4) . . ?
C14 O9 C15 118.6(6) . . ?
C2 N1 C3 132.5(4) . . ?
C2 N1 C6 117.6(4) . . ?
C3 N1 C6 109.9(4) . . ?
C2 C1 B3 120.2(3) . . ?
C2 C1 B1 120.3(3) . . ?
B3 C1 B1 112.9(3) . . ?
C2 C1 B2 124.6(4) . . ?
B3 C1 B2 61.6(3) . . ?
B1 C1 B2 61.9(3) . . ?
C2 C1 B5 114.7(3) . . ?
B3 C1 B5 113.2(3) . . ?
B1 C1 B5 61.8(3) . . ?
B2 C1 B5 112.3(3) . . ?
C2 C1 B4 114.5(3) . . ?
B3 C1 B4 62.5(3) . . ?
B1 C1 B4 112.8(3) . . ?
B2 C1 B4 112.5(3) . . ?
B5 C1 B4 62.0(3) . . ?
O1 C2 N1 117.5(4) . . ?
O1 C2 C1 117.6(4) . . ?
N1 C2 C1 124.9(4) . . ?
N1 C3 C4A 98.9(10) . . ?
N1 C3 C4 100.0(7) . . ?
N1 C3 H3AA 111.8 . . ?
C4 C3 H3AA 111.8 . . ?
N1 C3 H3AB 111.8 . . ?
C4 C3 H3AB 111.8 . . ?
H3AA C3 H3AB 109.5 . . ?
N1 C3 H3BC 112.0 . . ?
C4A C3 H3BC 112.0 . . ?
N1 C3 H3BD 112.0 . . ?
C4A C3 H3BD 112.0 . . ?
H3BC C3 H3BD 109.7 . . ?
C5 C4 C3 101.3(11) . . ?
C5 C4 H4A 111.5 . . ?
C3 C4 H4A 111.5 . . ?
C5 C4 H4B 111.5 . . ?
C3 C4 H4B 111.5 . . ?
H4A C4 H4B 109.3 . . ?
C4 C5 C6 107.0(8) . . ?
C6 C5 C4A 102.1(9) . . ?
C4 C5 H5AA 110.3 . . ?
C6 C5 H5AA 110.3 . . ?
C4 C5 H5AB 110.3 . . ?
C6 C5 H5AB 110.3 . . ?
H5AA C5 H5AB 108.6 . . ?
C6 C5 H5BC 111.3 . . ?
C4A C5 H5BC 111.3 . . ?
C6 C5 H5BD 111.3 . . ?
C4A C5 H5BD 111.3 . . ?
H5BC C5 H5BD 109.2 . . ?
N1 C6 C5 103.6(5) . . ?
N1 C6 H6A 111.0 . . ?
C5 C6 H6A 111.0 . . ?
N1 C6 H6B 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C8 C7 B1 123.0(6) . . ?
C8A C7 B1 125.4(10) . . ?
C8 C7 H7A 118.5 . . ?
B1 C7 H7A 118.5 . . ?
C8A C7 H7B 117.3 . . ?
B1 C7 H7B 117.3 . . ?
C7 C8 C9 125.7(8) . . ?
C7 C8 H8 117.2 . . ?
C9 C8 H8 117.2 . . ?
O3 C9 O2 116.0(9) . . ?
O3 C9 C8 119.0(8) . . ?
O2 C9 C8 124.9(10) . . ?
C11 C10 O3 109.4(12) . . ?
C11 C10 H10A 109.8 . . ?
O3 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
O3 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 B3 117.4(4) . . ?
C13 C12 H12A 107.9 . . ?
B3 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
B3 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C12 C13 C14 118.3(4) . . ?
C12 C13 H13A 107.7 . . ?
C14 C13 H13A 107.7 . . ?
C12 C13 H13B 107.7 . . ?
C14 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
O8 C14 O9 121.3(5) . . ?
O8 C14 C13 128.0(5) . . ?
O9 C14 C13 110.7(5) . . ?
C16 C15 O9 108.9(9) . . ?
C16 C15 H15A 109.9 . . ?
O9 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
O9 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 B4 115.9(3) . . ?
C18 C17 H17A 108.3 . . ?
B4 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
B4 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 C17 115.6(4) . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
O6 C19 O7 119.8(5) . . ?
O6 C19 C18 124.9(5) . . ?
O7 C19 C18 115.1(5) . . ?
C21 C20 O7 109.4(5) . . ?
C21 C20 H20A 109.8 . . ?
O7 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
O7 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 B5 113.2(4) . . ?
C23 C22 H22A 108.9 . . ?
B5 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
B5 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 114.3(4) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O4 C24 O5 122.4(5) . . ?
O4 C24 C23 126.1(6) . . ?
O5 C24 C23 111.4(5) . . ?
C26 C25 O5 111.1(5) . . ?
C26 C25 H25A 109.4 . . ?
O5 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
O5 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 B1 C1 118.8(4) . . ?
C7 B1 B7 126.4(4) . . ?
C1 B1 B7 105.0(3) . . ?
C7 B1 B6 126.9(4) . . ?
C1 B1 B6 105.4(3) . . ?
B7 B1 B6 59.9(3) . . ?
C7 B1 B5 120.0(4) . . ?
C1 B1 B5 59.2(2) . . ?
B7 B1 B5 107.9(4) . . ?
B6 B1 B5 60.1(3) . . ?
C7 B1 B2 119.9(4) . . ?
C1 B1 B2 59.1(2) . . ?
B7 B1 B2 59.0(3) . . ?
B6 B1 B2 107.0(3) . . ?
B5 B1 B2 107.9(3) . . ?
C1 B2 B8 105.2(3) . . ?
C1 B2 B7 105.6(4) . . ?
B8 B2 B7 60.6(3) . . ?
C1 B2 B3 59.0(3) . . ?
B8 B2 B3 60.1(3) . . ?
B7 B2 B3 109.0(4) . . ?
C1 B2 B1 59.0(3) . . ?
B8 B2 B1 108.1(4) . . ?
B7 B2 B1 59.8(3) . . ?
B3 B2 B1 108.4(4) . . ?
C1 B2 H2 124.3 . . ?
B8 B2 H2 122.1 . . ?
B7 B2 H2 121.7 . . ?
B3 B2 H2 121.0 . . ?
B1 B2 H2 121.5 . . ?
C12 B3 C1 119.7(4) . . ?
C12 B3 B9 126.1(4) . . ?
C1 B3 B9 104.5(3) . . ?
C12 B3 B8 127.0(4) . . ?
C1 B3 B8 104.8(3) . . ?
B9 B3 B8 59.7(3) . . ?
C12 B3 B2 121.2(4) . . ?
C1 B3 B2 59.5(2) . . ?
B9 B3 B2 106.8(4) . . ?
B8 B3 B2 59.0(3) . . ?
C12 B3 B4 119.4(4) . . ?
C1 B3 B4 59.3(2) . . ?
B9 B3 B4 59.0(3) . . ?
B8 B3 B4 107.0(4) . . ?
B2 B3 B4 108.2(3) . . ?
C17 B4 C1 122.0(3) . . ?
C17 B4 B9 124.8(3) . . ?
C1 B4 B9 104.0(3) . . ?
C17 B4 B10 125.6(4) . . ?
C1 B4 B10 104.1(3) . . ?
B9 B4 B10 60.0(3) . . ?
C17 B4 B5 121.6(4) . . ?
C1 B4 B5 58.8(2) . . ?
B9 B4 B5 107.1(3) . . ?
B10 B4 B5 59.2(3) . . ?
C17 B4 B3 120.6(4) . . ?
C1 B4 B3 58.3(2) . . ?
B9 B4 B3 59.3(3) . . ?
B10 B4 B3 107.1(3) . . ?
B5 B4 B3 107.2(3) . . ?
C22 B5 C1 124.1(4) . . ?
C22 B5 B10 122.5(4) . . ?
C1 B5 B10 104.9(3) . . ?
C22 B5 B6 123.2(4) . . ?
C1 B5 B6 104.8(3) . . ?
B10 B5 B6 59.8(3) . . ?
C22 B5 B1 122.2(3) . . ?
C1 B5 B1 59.0(3) . . ?
B10 B5 B1 107.3(3) . . ?
B6 B5 B1 59.4(3) . . ?
C22 B5 B4 120.6(3) . . ?
C1 B5 B4 59.2(2) . . ?
B10 B5 B4 59.8(3) . . ?
B6 B5 B4 107.8(3) . . ?
B1 B5 B4 108.3(3) . . ?
B7 B6 B1 60.0(3) . . ?
B7 B6 B10 108.0(4) . . ?
B1 B6 B10 108.2(4) . . ?
B7 B6 B11 59.8(3) . . ?
B1 B6 B11 108.3(4) . . ?
B10 B6 B11 60.6(3) . . ?
B7 B6 B5 108.4(4) . . ?
B1 B6 B5 60.5(3) . . ?
B10 B6 B5 59.8(3) . . ?
B11 B6 B5 108.7(4) . . ?
B7 B6 H6 121.8 . . ?
B1 B6 H6 121.5 . . ?
B10 B6 H6 121.7 . . ?
B11 B6 H6 121.3 . . ?
B5 B6 H6 121.3 . . ?
B2 B7 B6 108.9(4) . . ?
B2 B7 B8 59.5(3) . . ?
B6 B7 B8 107.7(4) . . ?
B2 B7 B1 61.2(3) . . ?
B6 B7 B1 60.1(3) . . ?
B8 B7 B1 108.3(4) . . ?
B2 B7 B11 108.3(4) . . ?
B6 B7 B11 60.6(3) . . ?
B8 B7 B11 59.6(3) . . ?
B1 B7 B11 109.1(4) . . ?
B2 B7 H7 121.2 . . ?
B6 B7 H7 121.5 . . ?
B8 B7 H7 122.4 . . ?
B1 B7 H7 120.9 . . ?
B11 B7 H7 121.3 . . ?
B2 B8 B11 109.1(4) . . ?
B2 B8 B9 108.7(4) . . ?
B11 B8 B9 61.3(3) . . ?
B2 B8 B7 59.8(3) . . ?
B11 B8 B7 60.3(3) . . ?
B9 B8 B7 108.6(4) . . ?
B2 B8 B3 60.8(3) . . ?
B11 B8 B3 110.2(4) . . ?
B9 B8 B3 60.2(3) . . ?
B7 B8 B3 109.0(4) . . ?
B2 B8 H8A 121.4 . . ?
B11 B8 H8A 120.4 . . ?
B9 B8 H8A 121.3 . . ?
B7 B8 H8A 121.7 . . ?
B3 B8 H8A 120.6 . . ?
B8 B9 B4 109.6(4) . . ?
B8 B9 B3 60.2(3) . . ?
B4 B9 B3 61.7(3) . . ?
B8 B9 B10 107.7(4) . . ?
B4 B9 B10 60.5(3) . . ?
B3 B9 B10 109.3(3) . . ?
B8 B9 B11 59.3(3) . . ?
B4 B9 B11 109.7(3) . . ?
B3 B9 B11 108.6(4) . . ?
B10 B9 B11 60.4(3) . . ?
B8 B9 H9 122.0 . . ?
B4 B9 H9 120.0 . . ?
B3 B9 H9 120.8 . . ?
B10 B9 H9 121.5 . . ?
B11 B9 H9 121.4 . . ?
B6 B10 B5 60.5(3) . . ?
B6 B10 B9 108.0(4) . . ?
B5 B10 B9 108.1(4) . . ?
B6 B10 B4 109.3(4) . . ?
B5 B10 B4 61.0(3) . . ?
B9 B10 B4 59.5(3) . . ?
B6 B10 B11 60.0(3) . . ?
B5 B10 B11 108.8(4) . . ?
B9 B10 B11 60.3(3) . . ?
B4 B10 B11 108.8(4) . . ?
B6 B10 H10 121.3 . . ?
B5 B10 H10 121.1 . . ?
B9 B10 H10 122.1 . . ?
B4 B10 H10 121.0 . . ?
B11 B10 H10 121.2 . . ?
B8 B11 B7 60.2(3) . . ?
B8 B11 B6 107.4(4) . . ?
B7 B11 B6 59.6(3) . . ?
B8 B11 B9 59.4(3) . . ?
B7 B11 B9 107.1(4) . . ?
B6 B11 B9 106.6(4) . . ?
B8 B11 B10 106.8(4) . . ?
B7 B11 B10 106.9(4) . . ?
B6 B11 B10 59.3(3) . . ?
B9 B11 B10 59.2(3) . . ?
B8 B11 H11 122.0 . . ?
B7 B11 H11 122.0 . . ?
B6 B11 H11 122.3 . . ?
B9 B11 H11 122.6 . . ?
B10 B11 H11 122.6 . . ?
C29B N2 C27B 128(3) . . ?
C31 N2 C33 118.9(12) . . ?
C31 N2 C29 115.3(12) . . ?
C33 N2 C29 101.2(6) . . ?
C31 N2 C27 104.3(7) . . ?
C33 N2 C27 109.9(9) . . ?
C29 N2 C27 106.7(7) . . ?
C29B N2 C31B 122(3) . . ?
C27B N2 C31B 100.4(15) . . ?
C29B N2 C33B 102(2) . . ?
C27B N2 C33B 100.8(17) . . ?
C31B N2 C33B 97.4(13) . . ?
C28 C27 N2 112.5(8) . . ?
C28 C27 H27A 109.1 . . ?
N2 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
N2 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 104.9(8) . . ?
C30 C29 H29A 110.8 . . ?
N2 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
N2 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 106.5(8) . . ?
N2 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
N2 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 107.8(7) . . ?
N2 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
N2 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2A C9A O3 121(2) . . ?
O2A C9A C8A 126(2) . . ?
O3 C9A C8A 111.2(19) . . ?
C7 C8A C9A 129.3(18) . . ?
C7 C8A H8AA 115.3 . . ?
C9A C8A H8AA 115.3 . . ?
C3 C4A C5 100.2(18) . . ?
C3 C4A H4AA 111.7 . . ?
C5 C4A H4AA 111.7 . . ?
C3 C4A H4AB 111.7 . . ?
C5 C4A H4AB 111.7 . . ?
H4AA C4A H4AB 109.5 . . ?
N2 C31B C32 93.6(13) . . ?
N2 C27B C28 111(2) . . ?
N2 C29B C30 106(3) . . ?
C34 C33B N2 94.9(17) . . ?

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
C3 N1 C2 O1 174.8(5) . . . . ?
C6 N1 C2 O1 -2.0(6) . . . . ?
C3 N1 C2 C1 -6.1(7) . . . . ?
C6 N1 C2 C1 177.0(4) . . . . ?
B3 C1 C2 O1 109.7(4) . . . . ?
B1 C1 C2 O1 -100.9(4) . . . . ?
B2 C1 C2 O1 -175.8(3) . . . . ?
B5 C1 C2 O1 -30.4(5) . . . . ?
B4 C1 C2 O1 38.5(5) . . . . ?
B3 C1 C2 N1 -69.3(5) . . . . ?
B1 C1 C2 N1 80.0(5) . . . . ?
B2 C1 C2 N1 5.1(6) . . . . ?
B5 C1 C2 N1 150.5(4) . . . . ?
B4 C1 C2 N1 -140.5(4) . . . . ?
C2 N1 C3 C4A 150.4(13) . . . . ?
C6 N1 C3 C4A -32.6(14) . . . . ?
C2 N1 C3 C4 -157.8(9) . . . . ?
C6 N1 C3 C4 19.2(10) . . . . ?
N1 C3 C4 C5 -37.9(14) . . . . ?
C3 C4 C5 C6 42.5(15) . . . . ?
C2 N1 C6 C5 -178.3(5) . . . . ?
C3 N1 C6 C5 4.2(7) . . . . ?
C4 C5 C6 N1 -31.3(13) . . . . ?
C4A C5 C6 N1 26.3(15) . . . . ?
B1 C7 C8 C9 176.9(9) . . . . ?
C10 O3 C9 O2 1.9(19) . . . . ?
C10 O3 C9 C8 177.6(11) . . . . ?
C7 C8 C9 O3 5.7(19) . . . . ?
C7 C8 C9 O2 -179.1(11) . . . . ?
C9 O3 C10 C11 107.9(16) . . . . ?
C9A O3 C10 C11 -169.8(17) . . . . ?
B3 C12 C13 C14 179.4(4) . . . . ?
C15 O9 C14 O8 2.8(10) . . . . ?
C15 O9 C14 C13 -177.7(6) . . . . ?
C12 C13 C14 O8 6.8(9) . . . . ?
C12 C13 C14 O9 -172.7(5) . . . . ?
C14 O9 C15 C16 -114.3(10) . . . . ?
B4 C17 C18 C19 174.9(4) . . . . ?
C20 O7 C19 O6 6.8(8) . . . . ?
C20 O7 C19 C18 -178.3(5) . . . . ?
C17 C18 C19 O6 0.4(8) . . . . ?
C17 C18 C19 O7 -174.2(4) . . . . ?
C19 O7 C20 C21 -172.0(6) . . . . ?
B5 C22 C23 C24 -169.7(4) . . . . ?
C25 O5 C24 O4 0.4(8) . . . . ?
C25 O5 C24 C23 -176.6(5) . . . . ?
C22 C23 C24 O4 5.4(9) . . . . ?
C22 C23 C24 O5 -177.7(5) . . . . ?
C24 O5 C25 C26 -175.3(5) . . . . ?
C8 C7 B1 C1 -126.2(8) . . . . ?
C8A C7 B1 C1 163.7(16) . . . . ?
C8 C7 B1 B7 14.4(10) . . . . ?
C8A C7 B1 B7 -55.7(17) . . . . ?
C8 C7 B1 B6 91.4(9) . . . . ?
C8A C7 B1 B6 21.3(17) . . . . ?
C8 C7 B1 B5 164.7(8) . . . . ?
C8A C7 B1 B5 94.6(17) . . . . ?
C8 C7 B1 B2 -57.3(9) . . . . ?
C8A C7 B1 B2 -127.4(16) . . . . ?
C2 C1 B1 C7 -6.1(6) . . . . ?
B3 C1 B1 C7 145.3(4) . . . . ?
B2 C1 B1 C7 109.5(5) . . . . ?
B5 C1 B1 C7 -109.7(4) . . . . ?
B4 C1 B1 C7 -146.2(4) . . . . ?
C2 C1 B1 B7 -154.2(4) . . . . ?
B3 C1 B1 B7 -2.7(5) . . . . ?
B2 C1 B1 B7 -38.5(3) . . . . ?
B5 C1 B1 B7 102.2(4) . . . . ?
B4 C1 B1 B7 65.7(4) . . . . ?
C2 C1 B1 B6 143.5(4) . . . . ?
B3 C1 B1 B6 -65.1(4) . . . . ?
B2 C1 B1 B6 -100.9(4) . . . . ?
B5 C1 B1 B6 39.9(3) . . . . ?
B4 C1 B1 B6 3.4(4) . . . . ?
C2 C1 B1 B5 103.6(4) . . . . ?
B3 C1 B1 B5 -105.0(4) . . . . ?
B2 C1 B1 B5 -140.8(3) . . . . ?
B4 C1 B1 B5 -36.5(3) . . . . ?
C2 C1 B1 B2 -115.7(4) . . . . ?
B3 C1 B1 B2 35.8(3) . . . . ?
B5 C1 B1 B2 140.8(3) . . . . ?
B4 C1 B1 B2 104.3(3) . . . . ?
C2 C1 B2 B8 -148.7(4) . . . . ?
B3 C1 B2 B8 -40.0(3) . . . . ?
B1 C1 B2 B8 102.2(4) . . . . ?
B5 C1 B2 B8 65.2(4) . . . . ?
B4 C1 B2 B8 -2.5(4) . . . . ?
C2 C1 B2 B7 148.1(4) . . . . ?
B3 C1 B2 B7 -103.1(4) . . . . ?
B1 C1 B2 B7 39.1(3) . . . . ?
B5 C1 B2 B7 2.0(4) . . . . ?
B4 C1 B2 B7 -65.6(4) . . . . ?
C2 C1 B2 B3 -108.7(4) . . . . ?
B1 C1 B2 B3 142.2(4) . . . . ?
B5 C1 B2 B3 105.2(3) . . . . ?
B4 C1 B2 B3 37.5(3) . . . . ?
C2 C1 B2 B1 109.1(4) . . . . ?
B3 C1 B2 B1 -142.2(4) . . . . ?
B5 C1 B2 B1 -37.0(3) . . . . ?
B4 C1 B2 B1 -104.7(3) . . . . ?
C7 B1 B2 C1 -107.6(4) . . . . ?
B7 B1 B2 C1 135.4(3) . . . . ?
B6 B1 B2 C1 98.1(3) . . . . ?
B5 B1 B2 C1 34.8(3) . . . . ?
C7 B1 B2 B8 155.1(4) . . . . ?
C1 B1 B2 B8 -97.3(4) . . . . ?
B7 B1 B2 B8 38.1(3) . . . . ?
B6 B1 B2 B8 0.8(4) . . . . ?
B5 B1 B2 B8 -62.5(4) . . . . ?
C7 B1 B2 B7 117.0(4) . . . . ?
C1 B1 B2 B7 -135.4(3) . . . . ?
B6 B1 B2 B7 -37.3(3) . . . . ?
B5 B1 B2 B7 -100.6(4) . . . . ?
C7 B1 B2 B3 -141.2(4) . . . . ?
C1 B1 B2 B3 -33.6(3) . . . . ?
B7 B1 B2 B3 101.8(4) . . . . ?
B6 B1 B2 B3 64.5(4) . . . . ?
B5 B1 B2 B3 1.2(5) . . . . ?
C13 C12 B3 C1 127.9(5) . . . . ?
C13 C12 B3 B9 -91.5(6) . . . . ?
C13 C12 B3 B8 -15.0(7) . . . . ?
C13 C12 B3 B2 57.7(6) . . . . ?
C13 C12 B3 B4 -162.8(4) . . . . ?
C2 C1 B3 C12 4.8(6) . . . . ?
B1 C1 B3 C12 -146.7(4) . . . . ?
B2 C1 B3 C12 -110.8(5) . . . . ?
B5 C1 B3 C12 145.5(4) . . . . ?
B4 C1 B3 C12 108.5(5) . . . . ?
C2 C1 B3 B9 -143.2(4) . . . . ?
B1 C1 B3 B9 65.3(4) . . . . ?
B2 C1 B3 B9 101.2(4) . . . . ?
B5 C1 B3 B9 -2.5(4) . . . . ?
B4 C1 B3 B9 -39.4(3) . . . . ?
C2 C1 B3 B8 154.9(4) . . . . ?
B1 C1 B3 B8 3.4(5) . . . . ?
B2 C1 B3 B8 39.3(3) . . . . ?
B5 C1 B3 B8 -64.4(4) . . . . ?
B4 C1 B3 B8 -101.3(4) . . . . ?
C2 C1 B3 B2 115.6(4) . . . . ?
B1 C1 B3 B2 -35.9(4) . . . . ?
B5 C1 B3 B2 -103.7(4) . . . . ?
B4 C1 B3 B2 -140.6(4) . . . . ?
C2 C1 B3 B4 -103.8(4) . . . . ?
B1 C1 B3 B4 104.7(4) . . . . ?
B2 C1 B3 B4 140.6(4) . . . . ?
B5 C1 B3 B4 36.9(3) . . . . ?
C1 B2 B3 C12 108.4(5) . . . . ?
B8 B2 B3 C12 -117.2(5) . . . . ?
B7 B2 B3 C12 -154.5(4) . . . . ?
B1 B2 B3 C12 142.0(4) . . . . ?
B8 B2 B3 C1 134.4(4) . . . . ?
B7 B2 B3 C1 97.2(4) . . . . ?
B1 B2 B3 C1 33.6(3) . . . . ?
C1 B2 B3 B9 -97.2(4) . . . . ?
B8 B2 B3 B9 37.2(4) . . . . ?
B7 B2 B3 B9 -0.1(5) . . . . ?
B1 B2 B3 B9 -63.6(4) . . . . ?
C1 B2 B3 B8 -134.4(4) . . . . ?
B7 B2 B3 B8 -37.2(4) . . . . ?
B1 B2 B3 B8 -100.7(4) . . . . ?
C1 B2 B3 B4 -35.0(3) . . . . ?
B8 B2 B3 B4 99.3(4) . . . . ?
B7 B2 B3 B4 62.1(4) . . . . ?
B1 B2 B3 B4 -1.4(5) . . . . ?
C18 C17 B4 C1 176.4(4) . . . . ?
C18 C17 B4 B9 35.0(6) . . . . ?
C18 C17 B4 B10 -40.4(6) . . . . ?
C18 C17 B4 B5 -113.1(5) . . . . ?
C18 C17 B4 B3 106.9(5) . . . . ?
C2 C1 B4 C17 4.0(6) . . . . ?
B3 C1 B4 C17 -108.7(5) . . . . ?
B1 C1 B4 C17 146.5(4) . . . . ?
B2 C1 B4 C17 -145.8(4) . . . . ?
B5 C1 B4 C17 110.1(5) . . . . ?
C2 C1 B4 B9 152.1(3) . . . . ?
B3 C1 B4 B9 39.5(3) . . . . ?
B1 C1 B4 B9 -65.4(4) . . . . ?
B2 C1 B4 B9 2.3(4) . . . . ?
B5 C1 B4 B9 -101.8(3) . . . . ?
C2 C1 B4 B10 -145.8(3) . . . . ?
B3 C1 B4 B10 101.5(4) . . . . ?
B1 C1 B4 B10 -3.3(4) . . . . ?
B2 C1 B4 B10 64.4(4) . . . . ?
B5 C1 B4 B10 -39.7(3) . . . . ?
C2 C1 B4 B5 -106.1(4) . . . . ?
B3 C1 B4 B5 141.3(4) . . . . ?
B1 C1 B4 B5 36.4(3) . . . . ?
B2 C1 B4 B5 104.1(4) . . . . ?
C2 C1 B4 B3 112.7(4) . . . . ?
B1 C1 B4 B3 -104.8(4) . . . . ?
B2 C1 B4 B3 -37.1(3) . . . . ?
B5 C1 B4 B3 -141.3(4) . . . . ?
C12 B3 B4 C17 1.9(6) . . . . ?
C1 B3 B4 C17 111.0(4) . . . . ?
B9 B3 B4 C17 -114.9(4) . . . . ?
B8 B3 B4 C17 -151.7(4) . . . . ?
B2 B3 B4 C17 146.1(4) . . . . ?
C12 B3 B4 C1 -109.1(4) . . . . ?
B9 B3 B4 C1 134.2(3) . . . . ?
B8 B3 B4 C1 97.3(3) . . . . ?
B2 B3 B4 C1 35.1(3) . . . . ?
C12 B3 B4 B9 116.7(4) . . . . ?
C1 B3 B4 B9 -134.2(3) . . . . ?
B8 B3 B4 B9 -36.8(3) . . . . ?
B2 B3 B4 B9 -99.1(4) . . . . ?
C12 B3 B4 B10 154.6(4) . . . . ?
C1 B3 B4 B10 -96.3(3) . . . . ?
B9 B3 B4 B10 37.8(3) . . . . ?
B8 B3 B4 B10 1.0(4) . . . . ?
B2 B3 B4 B10 -61.2(4) . . . . ?
C12 B3 B4 B5 -143.2(4) . . . . ?
C1 B3 B4 B5 -34.1(3) . . . . ?
B9 B3 B4 B5 100.1(4) . . . . ?
B8 B3 B4 B5 63.3(4) . . . . ?
B2 B3 B4 B5 1.0(5) . . . . ?
C23 C22 B5 C1 -166.0(4) . . . . ?
C23 C22 B5 B10 50.9(5) . . . . ?
C23 C22 B5 B6 -21.8(6) . . . . ?
C23 C22 B5 B1 -94.0(5) . . . . ?
C23 C22 B5 B4 122.5(5) . . . . ?
C2 C1 B5 C22 -2.4(5) . . . . ?
B3 C1 B5 C22 -145.4(4) . . . . ?
B1 C1 B5 C22 110.2(4) . . . . ?
B2 C1 B5 C22 147.2(4) . . . . ?
B4 C1 B5 C22 -108.2(4) . . . . ?
C2 C1 B5 B10 146.0(3) . . . . ?
B3 C1 B5 B10 3.0(4) . . . . ?
B1 C1 B5 B10 -101.5(3) . . . . ?
B2 C1 B5 B10 -64.4(4) . . . . ?
B4 C1 B5 B10 40.1(3) . . . . ?
C2 C1 B5 B6 -152.0(3) . . . . ?
B3 C1 B5 B6 65.1(4) . . . . ?
B1 C1 B5 B6 -39.4(3) . . . . ?
B2 C1 B5 B6 -2.3(4) . . . . ?
B4 C1 B5 B6 102.2(4) . . . . ?
C2 C1 B5 B1 -112.6(3) . . . . ?
B3 C1 B5 B1 104.5(3) . . . . ?
B2 C1 B5 B1 37.1(3) . . . . ?
B4 C1 B5 B1 141.6(3) . . . . ?
C2 C1 B5 B4 105.8(3) . . . . ?
B3 C1 B5 B4 -37.1(3) . . . . ?
B1 C1 B5 B4 -141.6(3) . . . . ?
B2 C1 B5 B4 -104.5(3) . . . . ?
C7 B1 B5 C22 -5.6(7) . . . . ?
C1 B1 B5 C22 -113.2(4) . . . . ?
B7 B1 B5 C22 149.7(4) . . . . ?
B6 B1 B5 C22 112.3(5) . . . . ?
B2 B1 B5 C22 -148.0(4) . . . . ?
C7 B1 B5 C1 107.6(5) . . . . ?
B7 B1 B5 C1 -97.1(4) . . . . ?
B6 B1 B5 C1 -134.5(3) . . . . ?
B2 B1 B5 C1 -34.8(3) . . . . ?
C7 B1 B5 B10 -155.1(4) . . . . ?
C1 B1 B5 B10 97.3(3) . . . . ?
B7 B1 B5 B10 0.2(4) . . . . ?
B6 B1 B5 B10 -37.2(3) . . . . ?
B2 B1 B5 B10 62.5(4) . . . . ?
C7 B1 B5 B6 -117.9(5) . . . . ?
C1 B1 B5 B6 134.5(3) . . . . ?
B7 B1 B5 B6 37.4(3) . . . . ?
B2 B1 B5 B6 99.7(4) . . . . ?
C7 B1 B5 B4 141.8(4) . . . . ?
C1 B1 B5 B4 34.2(3) . . . . ?
B7 B1 B5 B4 -62.9(4) . . . . ?
B6 B1 B5 B4 -100.3(4) . . . . ?
B2 B1 B5 B4 -0.6(5) . . . . ?
C17 B4 B5 C22 3.1(6) . . . . ?
C1 B4 B5 C22 113.9(4) . . . . ?
B9 B4 B5 C22 -149.9(4) . . . . ?
B10 B4 B5 C22 -112.3(5) . . . . ?
B3 B4 B5 C22 147.7(4) . . . . ?
C17 B4 B5 C1 -110.8(4) . . . . ?
B9 B4 B5 C1 96.2(4) . . . . ?
B10 B4 B5 C1 133.9(3) . . . . ?
B3 B4 B5 C1 33.8(3) . . . . ?
C17 B4 B5 B10 115.4(4) . . . . ?
C1 B4 B5 B10 -133.9(3) . . . . ?
B9 B4 B5 B10 -37.6(3) . . . . ?
B3 B4 B5 B10 -100.0(4) . . . . ?
C17 B4 B5 B6 152.3(4) . . . . ?
C1 B4 B5 B6 -96.9(4) . . . . ?
B9 B4 B5 B6 -0.7(5) . . . . ?
B10 B4 B5 B6 36.9(4) . . . . ?
B3 B4 B5 B6 -63.1(4) . . . . ?
C17 B4 B5 B1 -144.9(4) . . . . ?
C1 B4 B5 B1 -34.1(3) . . . . ?
B9 B4 B5 B1 62.1(4) . . . . ?
B10 B4 B5 B1 99.7(4) . . . . ?
B3 B4 B5 B1 -0.3(5) . . . . ?
C7 B1 B6 B7 -115.0(5) . . . . ?
C1 B1 B6 B7 98.6(4) . . . . ?
B5 B1 B6 B7 138.1(4) . . . . ?
B2 B1 B6 B7 36.9(3) . . . . ?
C7 B1 B6 B10 144.3(4) . . . . ?
C1 B1 B6 B10 -2.1(4) . . . . ?
B7 B1 B6 B10 -100.7(4) . . . . ?
B5 B1 B6 B10 37.4(3) . . . . ?
B2 B1 B6 B10 -63.8(4) . . . . ?
C7 B1 B6 B11 -151.5(4) . . . . ?
C1 B1 B6 B11 62.1(4) . . . . ?
B7 B1 B6 B11 -36.5(3) . . . . ?
B5 B1 B6 B11 101.6(4) . . . . ?
B2 B1 B6 B11 0.4(4) . . . . ?
C7 B1 B6 B5 106.8(5) . . . . ?
C1 B1 B6 B5 -39.5(3) . . . . ?
B7 B1 B6 B5 -138.1(4) . . . . ?
B2 B1 B6 B5 -101.3(3) . . . . ?
C22 B5 B6 B7 -148.2(4) . . . . ?
C1 B5 B6 B7 1.7(4) . . . . ?
B10 B5 B6 B7 100.5(4) . . . . ?
B1 B5 B6 B7 -37.5(3) . . . . ?
B4 B5 B6 B7 63.6(4) . . . . ?
C22 B5 B6 B1 -110.7(4) . . . . ?
C1 B5 B6 B1 39.2(3) . . . . ?
B10 B5 B6 B1 138.1(4) . . . . ?
B4 B5 B6 B1 101.1(4) . . . . ?
C22 B5 B6 B10 111.3(5) . . . . ?
C1 B5 B6 B10 -98.8(3) . . . . ?
B1 B5 B6 B10 -138.1(4) . . . . ?
B4 B5 B6 B10 -36.9(3) . . . . ?
C22 B5 B6 B11 148.4(4) . . . . ?
C1 B5 B6 B11 -61.7(4) . . . . ?
B10 B5 B6 B11 37.1(4) . . . . ?
B1 B5 B6 B11 -100.9(4) . . . . ?
B4 B5 B6 B11 0.2(5) . . . . ?
C1 B2 B7 B6 -0.9(4) . . . . ?
B8 B2 B7 B6 -99.8(4) . . . . ?
B3 B2 B7 B6 -62.8(4) . . . . ?
B1 B2 B7 B6 37.9(3) . . . . ?
C1 B2 B7 B8 99.0(4) . . . . ?
B3 B2 B7 B8 37.0(4) . . . . ?
B1 B2 B7 B8 137.7(4) . . . . ?
C1 B2 B7 B1 -38.7(3) . . . . ?
B8 B2 B7 B1 -137.7(4) . . . . ?
B3 B2 B7 B1 -100.7(4) . . . . ?
C1 B2 B7 B11 63.5(4) . . . . ?
B8 B2 B7 B11 -35.5(4) . . . . ?
B3 B2 B7 B11 1.5(5) . . . . ?
B1 B2 B7 B11 102.2(4) . . . . ?
B1 B6 B7 B2 -38.3(3) . . . . ?
B10 B6 B7 B2 62.7(5) . . . . ?
B11 B6 B7 B2 100.9(4) . . . . ?
B5 B6 B7 B2 -0.6(5) . . . . ?
B1 B6 B7 B8 -101.4(4) . . . . ?
B10 B6 B7 B8 -0.3(5) . . . . ?
B11 B6 B7 B8 37.8(4) . . . . ?
B5 B6 B7 B8 -63.6(5) . . . . ?
B10 B6 B7 B1 101.0(4) . . . . ?
B11 B6 B7 B1 139.2(4) . . . . ?
B5 B6 B7 B1 37.8(3) . . . . ?
B1 B6 B7 B11 -139.2(4) . . . . ?
B10 B6 B7 B11 -38.2(4) . . . . ?
B5 B6 B7 B11 -101.4(4) . . . . ?
C7 B1 B7 B2 -106.2(5) . . . . ?
C1 B1 B7 B2 38.6(3) . . . . ?
B6 B1 B7 B2 138.0(4) . . . . ?
B5 B1 B7 B2 100.5(4) . . . . ?
C7 B1 B7 B6 115.8(5) . . . . ?
C1 B1 B7 B6 -99.4(4) . . . . ?
B5 B1 B7 B6 -37.5(3) . . . . ?
B2 B1 B7 B6 -138.0(4) . . . . ?
C7 B1 B7 B8 -143.9(5) . . . . ?
C1 B1 B7 B8 0.9(5) . . . . ?
B6 B1 B7 B8 100.3(4) . . . . ?
B5 B1 B7 B8 62.8(5) . . . . ?
B2 B1 B7 B8 -37.7(4) . . . . ?
C7 B1 B7 B11 152.8(5) . . . . ?
C1 B1 B7 B11 -62.3(5) . . . . ?
B6 B1 B7 B11 37.0(4) . . . . ?
B5 B1 B7 B11 -0.4(5) . . . . ?
B2 B1 B7 B11 -100.9(4) . . . . ?
C1 B2 B8 B11 -63.6(4) . . . . ?
B7 B2 B8 B11 36.0(4) . . . . ?
B3 B2 B8 B11 -103.0(4) . . . . ?
B1 B2 B8 B11 -1.8(5) . . . . ?
C1 B2 B8 B9 1.6(5) . . . . ?
B7 B2 B8 B9 101.2(4) . . . . ?
B3 B2 B8 B9 -37.8(4) . . . . ?
B1 B2 B8 B9 63.4(4) . . . . ?
C1 B2 B8 B7 -99.6(4) . . . . ?
B3 B2 B8 B7 -139.0(4) . . . . ?
B1 B2 B8 B7 -37.7(3) . . . . ?
C1 B2 B8 B3 39.4(3) . . . . ?
B7 B2 B8 B3 139.0(4) . . . . ?
B1 B2 B8 B3 101.3(4) . . . . ?
B6 B7 B8 B2 102.0(4) . . . . ?
B1 B7 B8 B2 38.4(4) . . . . ?
B11 B7 B8 B2 140.3(4) . . . . ?
B2 B7 B8 B11 -140.3(4) . . . . ?
B6 B7 B8 B11 -38.3(4) . . . . ?
B1 B7 B8 B11 -101.8(4) . . . . ?
B2 B7 B8 B9 -101.2(4) . . . . ?
B6 B7 B8 B9 0.8(5) . . . . ?
B1 B7 B8 B9 -62.8(5) . . . . ?
B11 B7 B8 B9 39.0(4) . . . . ?
B2 B7 B8 B3 -37.3(4) . . . . ?
B6 B7 B8 B3 64.7(5) . . . . ?
B1 B7 B8 B3 1.1(5) . . . . ?
B11 B7 B8 B3 103.0(4) . . . . ?
C12 B3 B8 B2 107.7(5) . . . . ?
C1 B3 B8 B2 -39.5(3) . . . . ?
B9 B3 B8 B2 -137.9(4) . . . . ?
B4 B3 B8 B2 -101.4(4) . . . . ?
C12 B3 B8 B11 -151.1(4) . . . . ?
C1 B3 B8 B11 61.7(4) . . . . ?
B9 B3 B8 B11 -36.7(4) . . . . ?
B2 B3 B8 B11 101.2(4) . . . . ?
B4 B3 B8 B11 -0.2(5) . . . . ?
C12 B3 B8 B9 -114.4(5) . . . . ?
C1 B3 B8 B9 98.4(4) . . . . ?
B2 B3 B8 B9 137.9(4) . . . . ?
B4 B3 B8 B9 36.5(3) . . . . ?
C12 B3 B8 B7 144.5(4) . . . . ?
C1 B3 B8 B7 -2.7(5) . . . . ?
B9 B3 B8 B7 -101.1(4) . . . . ?
B2 B3 B8 B7 36.8(4) . . . . ?
B4 B3 B8 B7 -64.5(5) . . . . ?
B2 B8 B9 B4 -0.2(5) . . . . ?
B11 B8 B9 B4 101.9(4) . . . . ?
B7 B8 B9 B4 63.3(5) . . . . ?
B3 B8 B9 B4 -38.3(3) . . . . ?
B2 B8 B9 B3 38.1(4) . . . . ?
B11 B8 B9 B3 140.2(4) . . . . ?
B7 B8 B9 B3 101.6(4) . . . . ?
B2 B8 B9 B10 -64.4(5) . . . . ?
B11 B8 B9 B10 37.7(3) . . . . ?
B7 B8 B9 B10 -0.9(5) . . . . ?
B3 B8 B9 B10 -102.5(4) . . . . ?
B2 B8 B9 B11 -102.1(4) . . . . ?
B7 B8 B9 B11 -38.6(4) . . . . ?
B3 B8 B9 B11 -140.2(4) . . . . ?
C17 B4 B9 B8 145.7(4) . . . . ?
C1 B4 B9 B8 -1.2(5) . . . . ?
B10 B4 B9 B8 -99.7(4) . . . . ?
B5 B4 B9 B8 -62.4(4) . . . . ?
B3 B4 B9 B8 37.7(3) . . . . ?
C17 B4 B9 B3 108.0(5) . . . . ?
C1 B4 B9 B3 -39.0(3) . . . . ?
B10 B4 B9 B3 -137.4(4) . . . . ?
B5 B4 B9 B3 -100.1(3) . . . . ?
C17 B4 B9 B10 -114.6(5) . . . . ?
C1 B4 B9 B10 98.5(3) . . . . ?
B5 B4 B9 B10 37.3(3) . . . . ?
B3 B4 B9 B10 137.4(4) . . . . ?
C17 B4 B9 B11 -150.9(4) . . . . ?
C1 B4 B9 B11 62.1(4) . . . . ?
B10 B4 B9 B11 -36.3(4) . . . . ?
B5 B4 B9 B11 0.9(5) . . . . ?
B3 B4 B9 B11 101.1(4) . . . . ?
C12 B3 B9 B8 115.9(5) . . . . ?
C1 B3 B9 B8 -98.8(4) . . . . ?
B2 B3 B9 B8 -36.9(3) . . . . ?
B4 B3 B9 B8 -138.4(4) . . . . ?
C12 B3 B9 B4 -105.7(5) . . . . ?
C1 B3 B9 B4 39.6(3) . . . . ?
B8 B3 B9 B4 138.4(4) . . . . ?
B2 B3 B9 B4 101.5(4) . . . . ?
C12 B3 B9 B10 -144.3(4) . . . . ?
C1 B3 B9 B10 1.0(4) . . . . ?
B8 B3 B9 B10 99.8(4) . . . . ?
B2 B3 B9 B10 62.9(4) . . . . ?
B4 B3 B9 B10 -38.6(3) . . . . ?
C12 B3 B9 B11 151.4(5) . . . . ?
C1 B3 B9 B11 -63.3(4) . . . . ?
B8 B3 B9 B11 35.5(3) . . . . ?
B2 B3 B9 B11 -1.4(5) . . . . ?
B4 B3 B9 B11 -102.9(4) . . . . ?
B7 B6 B10 B5 -101.2(4) . . . . ?
B1 B6 B10 B5 -37.8(3) . . . . ?
B11 B6 B10 B5 -139.0(4) . . . . ?
B7 B6 B10 B9 -0.2(5) . . . . ?
B1 B6 B10 B9 63.3(4) . . . . ?
B11 B6 B10 B9 -38.0(4) . . . . ?
B5 B6 B10 B9 101.0(4) . . . . ?
B7 B6 B10 B4 -63.3(5) . . . . ?
B1 B6 B10 B4 0.1(5) . . . . ?
B11 B6 B10 B4 -101.1(4) . . . . ?
B5 B6 B10 B4 37.9(3) . . . . ?
B7 B6 B10 B11 37.8(4) . . . . ?
B1 B6 B10 B11 101.2(4) . . . . ?
B5 B6 B10 B11 139.0(4) . . . . ?
C22 B5 B10 B6 -112.4(4) . . . . ?
C1 B5 B10 B6 98.7(4) . . . . ?
B1 B5 B10 B6 37.0(3) . . . . ?
B4 B5 B10 B6 138.5(4) . . . . ?
C22 B5 B10 B9 146.7(4) . . . . ?
C1 B5 B10 B9 -2.2(4) . . . . ?
B6 B5 B10 B9 -100.9(4) . . . . ?
B1 B5 B10 B9 -63.9(4) . . . . ?
B4 B5 B10 B9 37.6(3) . . . . ?
C22 B5 B10 B4 109.1(4) . . . . ?
C1 B5 B10 B4 -39.9(3) . . . . ?
B6 B5 B10 B4 -138.5(4) . . . . ?
B1 B5 B10 B4 -101.5(4) . . . . ?
C22 B5 B10 B11 -149.3(4) . . . . ?
C1 B5 B10 B11 61.7(4) . . . . ?
B6 B5 B10 B11 -36.9(3) . . . . ?
B1 B5 B10 B11 0.1(4) . . . . ?
B4 B5 B10 B11 101.6(4) . . . . ?
B8 B9 B10 B6 0.7(5) . . . . ?
B4 B9 B10 B6 -102.3(4) . . . . ?
B3 B9 B10 B6 -63.1(4) . . . . ?
B11 B9 B10 B6 37.9(4) . . . . ?
B8 B9 B10 B5 64.6(4) . . . . ?
B4 B9 B10 B5 -38.3(3) . . . . ?
B3 B9 B10 B5 0.8(5) . . . . ?
B11 B9 B10 B5 101.8(4) . . . . ?
B8 B9 B10 B4 102.9(4) . . . . ?
B3 B9 B10 B4 39.1(3) . . . . ?
B11 B9 B10 B4 140.1(4) . . . . ?
B8 B9 B10 B11 -37.2(3) . . . . ?
B4 B9 B10 B11 -140.1(4) . . . . ?
B3 B9 B10 B11 -101.0(4) . . . . ?
C17 B4 B10 B6 -146.5(4) . . . . ?
C1 B4 B10 B6 1.9(4) . . . . ?
B9 B4 B10 B6 100.0(4) . . . . ?
B5 B4 B10 B6 -37.6(3) . . . . ?
B3 B4 B10 B6 62.5(4) . . . . ?
C17 B4 B10 B5 -108.9(5) . . . . ?
C1 B4 B10 B5 39.5(3) . . . . ?
B9 B4 B10 B5 137.7(4) . . . . ?
B3 B4 B10 B5 100.2(3) . . . . ?
C17 B4 B10 B9 113.5(5) . . . . ?
C1 B4 B10 B9 -98.2(4) . . . . ?
B5 B4 B10 B9 -137.7(4) . . . . ?
B3 B4 B10 B9 -37.5(3) . . . . ?
C17 B4 B10 B11 149.5(4) . . . . ?
C1 B4 B10 B11 -62.1(4) . . . . ?
B9 B4 B10 B11 36.1(3) . . . . ?
B5 B4 B10 B11 -101.6(4) . . . . ?
B3 B4 B10 B11 -1.4(4) . . . . ?
B2 B8 B11 B7 -35.8(4) . . . . ?
B9 B8 B11 B7 -137.1(4) . . . . ?
B3 B8 B11 B7 -100.9(4) . . . . ?
B2 B8 B11 B6 2.0(5) . . . . ?
B9 B8 B11 B6 -99.3(4) . . . . ?
B7 B8 B11 B6 37.8(4) . . . . ?
B3 B8 B11 B6 -63.1(5) . . . . ?
B2 B8 B11 B9 101.3(4) . . . . ?
B7 B8 B11 B9 137.1(4) . . . . ?
B3 B8 B11 B9 36.3(3) . . . . ?
B2 B8 B11 B10 64.4(5) . . . . ?
B9 B8 B11 B10 -37.0(3) . . . . ?
B7 B8 B11 B10 100.2(4) . . . . ?
B3 B8 B11 B10 -0.7(5) . . . . ?
B2 B7 B11 B8 35.5(4) . . . . ?
B6 B7 B11 B8 137.4(4) . . . . ?
B1 B7 B11 B8 100.5(4) . . . . ?
B2 B7 B11 B6 -101.9(4) . . . . ?
B8 B7 B11 B6 -137.4(4) . . . . ?
B1 B7 B11 B6 -36.8(4) . . . . ?
B2 B7 B11 B9 -2.3(5) . . . . ?
B6 B7 B11 B9 99.5(4) . . . . ?
B8 B7 B11 B9 -37.8(3) . . . . ?
B1 B7 B11 B9 62.7(5) . . . . ?
B2 B7 B11 B10 -64.6(5) . . . . ?
B6 B7 B11 B10 37.3(4) . . . . ?
B8 B7 B11 B10 -100.0(4) . . . . ?
B1 B7 B11 B10 0.5(5) . . . . ?
B7 B6 B11 B8 -38.0(4) . . . . ?
B1 B6 B11 B8 -1.4(5) . . . . ?
B10 B6 B11 B8 99.6(4) . . . . ?
B5 B6 B11 B8 62.8(5) . . . . ?
B1 B6 B11 B7 36.6(4) . . . . ?
B10 B6 B11 B7 137.6(4) . . . . ?
B5 B6 B11 B7 100.8(4) . . . . ?
B7 B6 B11 B9 -100.5(4) . . . . ?
B1 B6 B11 B9 -63.9(5) . . . . ?
B10 B6 B11 B9 37.1(4) . . . . ?
B5 B6 B11 B9 0.4(5) . . . . ?
B7 B6 B11 B10 -137.6(4) . . . . ?
B1 B6 B11 B10 -101.0(4) . . . . ?
B5 B6 B11 B10 -36.8(4) . . . . ?
B4 B9 B11 B8 -101.6(4) . . . . ?
B3 B9 B11 B8 -35.9(4) . . . . ?
B10 B9 B11 B8 -138.0(4) . . . . ?
B8 B9 B11 B7 38.2(3) . . . . ?
B4 B9 B11 B7 -63.4(5) . . . . ?
B3 B9 B11 B7 2.3(5) . . . . ?
B10 B9 B11 B7 -99.8(4) . . . . ?
B8 B9 B11 B6 100.8(4) . . . . ?
B4 B9 B11 B6 -0.8(5) . . . . ?
B3 B9 B11 B6 64.9(5) . . . . ?
B10 B9 B11 B6 -37.2(4) . . . . ?
B8 B9 B11 B10 138.0(4) . . . . ?
B4 B9 B11 B10 36.4(3) . . . . ?
B3 B9 B11 B10 102.1(4) . . . . ?
B6 B10 B11 B8 -100.6(4) . . . . ?
B5 B10 B11 B8 -63.5(4) . . . . ?
B9 B10 B11 B8 37.0(3) . . . . ?
B4 B10 B11 B8 1.3(5) . . . . ?
B6 B10 B11 B7 -37.4(4) . . . . ?
B5 B10 B11 B7 -0.3(5) . . . . ?
B9 B10 B11 B7 100.2(4) . . . . ?
B4 B10 B11 B7 64.5(4) . . . . ?
B5 B10 B11 B6 37.1(4) . . . . ?
B9 B10 B11 B6 137.7(4) . . . . ?
B4 B10 B11 B6 102.0(4) . . . . ?
B6 B10 B11 B9 -137.7(4) . . . . ?
B5 B10 B11 B9 -100.6(4) . . . . ?
B4 B10 B11 B9 -35.7(3) . . . . ?
C31 N2 C27 C28 179.7(14) . . . . ?
C33 N2 C27 C28 51.2(14) . . . . ?
C29 N2 C27 C28 -57.8(13) . . . . ?
C31 N2 C29 C30 42.4(15) . . . . ?
C33 N2 C29 C30 172.1(16) . . . . ?
C27 N2 C29 C30 -72.9(14) . . . . ?
C33 N2 C31 C32 -44(2) . . . . ?
C29 N2 C31 C32 76.3(19) . . . . ?
C27 N2 C31 C32 -167.0(17) . . . . ?
C31 N2 C33 C34 -64.6(18) . . . . ?
C29 N2 C33 C34 168.0(13) . . . . ?
C27 N2 C33 C34 55.4(15) . . . . ?
C10 O3 C9A O2A 18(3) . . . . ?
C10 O3 C9A C8A -178.7(15) . . . . ?
B1 C7 C8A C9A -179(2) . . . . ?
O2A C9A C8A C7 151(3) . . . . ?
O3 C9A C8A C7 -11(4) . . . . ?
N1 C3 C4A C5 47.6(16) . . . . ?
C6 C5 C4A C3 -46.5(17) . . . . ?
C29B N2 C31B C32 -31(3) . . . . ?
C27B N2 C31B C32 180.0(19) . . . . ?
C33B N2 C31B C32 77.5(18) . . . . ?
C29B N2 C27B C28 49(4) . . . . ?
C31B N2 C27B C28 -164.9(19) . . . . ?
C33B N2 C27B C28 -65(2) . . . . ?
C27B N2 C29B C30 58(4) . . . . ?
C31B N2 C29B C30 -81(4) . . . . ?
C33B N2 C29B C30 172(3) . . . . ?
C29B N2 C33B C34 176(3) . . . . ?
C27B N2 C33B C34 -51(2) . . . . ?
C31B N2 C33B C34 50.7(17) . . . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_160613_sd_1
_database_code_depnum_ccdc_archive 'CCDC 1512466'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-06-14
_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         'C26 H48 B11 Br N O9, C8 H20 N'
_chemical_formula_sum            'C34 H68 B11 Br N2 O9'
_chemical_formula_weight         847.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o7 Br1 b1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.7123(11)
_cell_length_b                   18.5073(11)
_cell_length_c                   21.4306(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.407(5)
_cell_angle_gamma                90.00
_cell_volume                     4815.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4333
_cell_measurement_theta_min      2.9049
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90143
_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    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19449
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0243696000
_diffrn_orient_matrix_UB_12      -0.0092672000
_diffrn_orient_matrix_UB_13      -0.0372719000
_diffrn_orient_matrix_UB_21      0.0218892000
_diffrn_orient_matrix_UB_22      -0.0335349000
_diffrn_orient_matrix_UB_23      0.0001515000
_diffrn_orient_matrix_UB_31      -0.0315873000
_diffrn_orient_matrix_UB_32      -0.0160773000
_diffrn_orient_matrix_UB_33      0.0211047000
_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                4243
_reflns_number_total             8676
_reflns_odcompleteness_completeness 99.49
_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         0.632
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8676
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0834
_refine_ls_restrained_S_all      1.064
_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)+(0.1298P)²+2.0492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2746
_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) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C25
 1.53 with sigma of 0.02
 C25-C26
 1.53 with sigma of 0.02
 O7-C20
 1.53 with sigma of 0.02
 C20-C21
 1.53 with sigma of 0.02
 O9-C26
 2.53 with sigma of 0.04
 O7-C21
 2.53 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C22 \\sim O2 \\sim O3 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim O8 \\sim O9
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim O6 \\sim O7 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C20(H20A,H20B),
  C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,
 H29B), C31(H31A,H31B), C33(H33A,H33B)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C)
4.d Boron cage BH refined with riding coordinates:
 B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10)
;
_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
Br1 Br 0.29595(6) 0.44313(3) 0.35562(5) 0.1054(4) Uani 1 d . . .
O1 O 0.2976(3) 0.09773(19) 0.1889(3) 0.0825(11) Uani 1 d . . .
O2 O -0.0782(5) 0.0859(4) 0.0713(5) 0.171(3) Uani 1 d . . .
O3 O -0.1667(3) 0.1558(2) 0.0919(3) 0.1008(13) Uani 1 d . . .
O4 O 0.3284(5) 0.0044(2) 0.4105(3) 0.1211(17) Uani 1 d . . .
O5 O 0.3943(4) 0.06374(19) 0.5221(3) 0.0858(11) Uani 1 d . . .
O6 O 0.8289(6) 0.2388(4) 0.4346(6) 0.196(3) Uani 1 d . . .
O7 O 0.7633(4) 0.1444(4) 0.4451(5) 0.186(3) Uani 1 d . . D
O8 O 0.0641(6) 0.2978(3) -0.1050(3) 0.149(2) Uani 1 d . . .
O9 O 0.1017(7) 0.4090(4) -0.0918(3) 0.189(3) Uani 1 d . . D
N1 N 0.3826(4) 0.1497(3) 0.1501(3) 0.0752(12) Uani 1 d . . .
C1 C 0.3288(3) 0.2221(2) 0.2203(3) 0.0524(11) Uani 1 d . . .
C2 C 0.3354(4) 0.1530(3) 0.1845(3) 0.0584(12) Uani 1 d . . .
C3 C 0.3872(6) 0.0787(4) 0.1212(5) 0.1021(19) Uani 1 d . . .
H3A H 0.3138 0.0612 0.0775 0.122 Uiso 1 calc . . R
H3B H 0.4243 0.0435 0.1646 0.122 Uiso 1 calc . . R
C4 C 0.4513(8) 0.0921(5) 0.0923(6) 0.137(2) Uani 1 d . . .
H4A H 0.5299 0.0878 0.1362 0.164 Uiso 1 calc . . R
H4B H 0.4300 0.0586 0.0497 0.164 Uiso 1 calc . . R
C5 C 0.4212(10) 0.1666(6) 0.0617(7) 0.158(3) Uani 1 d . . .
H5A H 0.3484 0.1686 0.0092 0.190 Uiso 1 calc . . R
H5B H 0.4741 0.1873 0.0574 0.190 Uiso 1 calc . . R
C6 C 0.4238(8) 0.2064(5) 0.1268(5) 0.128(2) Uani 1 d . . .
H6A H 0.4979 0.2213 0.1723 0.153 Uiso 1 calc . . R
H6B H 0.3758 0.2483 0.1044 0.153 Uiso 1 calc . . R
C7 C 0.1058(4) 0.1775(3) 0.1514(3) 0.0711(14) Uani 1 d . . .
H7A H 0.0870 0.1736 0.0988 0.085 Uiso 1 calc . . R
H7B H 0.1303 0.1303 0.1766 0.085 Uiso 1 calc . . R
C8 C 0.0052(4) 0.1968(3) 0.1396(4) 0.0874(17) Uani 1 d . . .
H8A H -0.0236 0.2418 0.1097 0.105 Uiso 1 calc . . R
H8B H 0.0251 0.2052 0.1921 0.105 Uiso 1 calc . . R
C9 C -0.0838(5) 0.1416(4) 0.0963(5) 0.0968(18) Uani 1 d . . .
C10 C -0.2571(5) 0.1035(4) 0.0503(5) 0.108(2) Uani 1 d . . .
H10A H -0.2296 0.0556 0.0728 0.129 Uiso 1 calc . . R
H10B H -0.2929 0.1020 -0.0068 0.129 Uiso 1 calc . . R
C11 C -0.3352(6) 0.1274(4) 0.0621(5) 0.122(3) Uani 1 d . . .
H11A H -0.3987 0.0965 0.0323 0.183 Uiso 1 calc . . GR
H11B H -0.3576 0.1762 0.0432 0.183 Uiso 1 calc . . GR
H11C H -0.3004 0.1253 0.1185 0.183 Uiso 1 calc . . GR
C12 C 0.3432(4) 0.1288(3) 0.3394(3) 0.0657(13) Uani 1 d . . .
H12A H 0.2749 0.1024 0.3018 0.079 Uiso 1 calc . . R
H12B H 0.4008 0.1024 0.3446 0.079 Uiso 1 calc . . R
C13 C 0.3697(6) 0.1303(3) 0.4197(4) 0.0876(17) Uani 1 d . . .
H13A H 0.3206 0.1644 0.4171 0.105 Uiso 1 calc . . R
H13B H 0.4442 0.1482 0.4595 0.105 Uiso 1 calc . . R
C14 C 0.3605(5) 0.0593(3) 0.4479(4) 0.0772(15) Uani 1 d . . .
C15 C 0.3864(6) -0.0003(3) 0.5561(4) 0.099(2) Uani 1 d . . .
H15A H 0.4215 -0.0404 0.5512 0.118 Uiso 1 calc . . R
H15B H 0.3096 -0.0125 0.5270 0.118 Uiso 1 calc . . R
C16 C 0.4406(7) 0.0122(4) 0.6418(5) 0.108(2) Uani 1 d . . .
H16A H 0.4087 0.0539 0.6467 0.162 Uiso 1 calc . . GR
H16B H 0.5179 0.0202 0.6713 0.162 Uiso 1 calc . . GR
H16C H 0.4305 -0.0293 0.6634 0.162 Uiso 1 calc . . GR
C17 C 0.5561(4) 0.2077(3) 0.3574(4) 0.0782(16) Uani 1 d . . .
H17 H 0.5570 0.1576 0.3606 0.094 Uiso 1 calc . . R
C18 C 0.6485(6) 0.2423(5) 0.3880(7) 0.169(4) Uani 1 d . . .
H18 H 0.6475 0.2925 0.3884 0.203 Uiso 1 calc . . R
C19 C 0.7552(7) 0.2053(6) 0.4223(8) 0.167(3) Uani 1 d . . .
C20 C 0.8716(8) 0.1053(7) 0.4810(10) 0.213(5) Uani 1 d . . D
H20A H 0.9330 0.1388 0.5089 0.256 Uiso 1 calc . . R
H20B H 0.8863 0.0677 0.5183 0.256 Uiso 1 calc . . R
C21 C 0.8523(13) 0.0742(9) 0.4098(12) 0.267(8) Uani 1 d . . D
H21A H 0.7966 0.1017 0.3627 0.401 Uiso 1 calc . . GR
H21B H 0.8283 0.0251 0.4028 0.401 Uiso 1 calc . . GR
H21C H 0.9194 0.0757 0.4173 0.401 Uiso 1 calc . . GR
C22 C 0.1749(5) 0.2898(3) 0.0650(3) 0.0796(15) Uani 1 d . . .
H22A H 0.2057 0.2512 0.0543 0.096 Uiso 1 calc . . R
H22B H 0.1002 0.2758 0.0408 0.096 Uiso 1 calc . . R
C23 C 0.1683(6) 0.3501(4) 0.0247(4) 0.0962(18) Uani 1 d . . .
H23A H 0.2430 0.3642 0.0489 0.115 Uiso 1 calc . . R
H23B H 0.1376 0.3888 0.0355 0.115 Uiso 1 calc . . R
C24 C 0.1047(7) 0.3473(5) -0.0637(4) 0.110(2) Uani 1 d . . .
C25 C 0.0574(12) 0.4142(8) -0.1808(6) 0.208(5) Uani 1 d . . D
H25A H 0.1038 0.4439 -0.1856 0.250 Uiso 1 calc . . R
H25B H 0.0469 0.3671 -0.2045 0.250 Uiso 1 calc . . R
C26 C -0.0415(14) 0.4476(9) -0.2122(8) 0.277(9) Uani 1 d . . D
H26A H -0.0694 0.4283 -0.1867 0.416 Uiso 1 calc . . GR
H26B H -0.0938 0.4390 -0.2693 0.416 Uiso 1 calc . . GR
H26C H -0.0298 0.4986 -0.2023 0.416 Uiso 1 calc . . GR
B1 B 0.4446(4) 0.2492(3) 0.3155(4) 0.0609(14) Uani 1 d . . .
B2 B 0.3312(4) 0.2056(3) 0.3031(3) 0.0541(13) Uani 1 d . . .
B3 B 0.2058(4) 0.2328(3) 0.2048(3) 0.0544(13) Uani 1 d . . .
B4 B 0.2426(5) 0.2931(3) 0.1592(4) 0.0652(15) Uani 1 d . . .
B5 B 0.3886(5) 0.3042(3) 0.2286(4) 0.0647(15) Uani 1 d . . .
H5 H 0.4353 0.3138 0.2071 0.078 Uiso 1 calc . . R
B6 B 0.4269(5) 0.3449(3) 0.3163(4) 0.0666(15) Uani 1 d . . .
H6 H 0.4982 0.3814 0.3523 0.080 Uiso 1 calc . . R
B7 B 0.3926(4) 0.2855(3) 0.3625(4) 0.0592(14) Uani 1 d . . .
H7 H 0.4414 0.2835 0.4284 0.071 Uiso 1 calc . . R
B8 B 0.2469(5) 0.2754(3) 0.2951(4) 0.0621(14) Uani 1 d . . .
H8 H 0.2007 0.2672 0.3173 0.075 Uiso 1 calc . . R
B9 B 0.1920(5) 0.3276(3) 0.2073(4) 0.0670(16) Uani 1 d . . .
H9 H 0.1101 0.3528 0.1725 0.080 Uiso 1 calc . . R
B10 B 0.3041(5) 0.3704(3) 0.2214(4) 0.0690(16) Uani 1 d . . .
H10 H 0.2947 0.4238 0.1952 0.083 Uiso 1 calc . . R
B11 B 0.3075(5) 0.3598(3) 0.3039(4) 0.0653(15) Uani 1 d . . .
N2 N 0.1351(5) -0.1183(3) 0.1918(4) 0.1019(17) Uani 1 d . . .
C27 C 0.2014(10) -0.1837(5) 0.2318(7) 0.156(4) Uani 1 d . . .
H27A H 0.2263 -0.2014 0.2032 0.187 Uiso 1 calc . . R
H27B H 0.1560 -0.2209 0.2295 0.187 Uiso 1 calc . . R
C28 C 0.3041(13) -0.1692(9) 0.3224(9) 0.237(7) Uani 1 d . . .
H28A H 0.3418 -0.1267 0.3257 0.356 Uiso 1 calc . . GR
H28B H 0.3531 -0.2099 0.3433 0.356 Uiso 1 calc . . GR
H28C H 0.2801 -0.1622 0.3535 0.356 Uiso 1 calc . . GR
C29 C 0.0864(9) -0.0900(6) 0.2295(7) 0.158(4) Uani 1 d . . .
H29A H 0.0351 -0.0513 0.1961 0.190 Uiso 1 calc . . R
H29B H 0.1450 -0.0698 0.2821 0.190 Uiso 1 calc . . R
C30 C 0.0269(14) -0.1476(8) 0.2392(11) 0.259(9) Uani 1 d . . .
H30A H -0.0464 -0.1536 0.1890 0.389 Uiso 1 calc . . GR
H30B H 0.0233 -0.1333 0.2805 0.389 Uiso 1 calc . . GR
H30C H 0.0661 -0.1925 0.2541 0.389 Uiso 1 calc . . GR
C31 C 0.0388(9) -0.1425(5) 0.1046(7) 0.147(3) Uani 1 d . . .
H31A H 0.0689 -0.1609 0.0798 0.176 Uiso 1 calc . . R
H31B H 0.0002 -0.1819 0.1069 0.176 Uiso 1 calc . . R
C32 C -0.0408(13) -0.0853(8) 0.0530(8) 0.237(7) Uani 1 d . . .
H32A H -0.0880 -0.1010 -0.0022 0.355 Uiso 1 calc . . GR
H32B H -0.0021 -0.0425 0.0585 0.355 Uiso 1 calc . . GR
H32C H -0.0843 -0.0751 0.0691 0.355 Uiso 1 calc . . GR
C33 C 0.1934(10) -0.0555(4) 0.1925(7) 0.154(4) Uani 1 d . . .
H33A H 0.2481 -0.0386 0.2475 0.185 Uiso 1 calc . . R
H33B H 0.1414 -0.0167 0.1611 0.185 Uiso 1 calc . . R
C34 C 0.2528(13) -0.0762(7) 0.1555(9) 0.200(6) Uani 1 d . . .
H34A H 0.1980 -0.0876 0.0993 0.299 Uiso 1 calc . . GR
H34B H 0.2997 -0.1173 0.1837 0.299 Uiso 1 calc . . GR
H34C H 0.2961 -0.0360 0.1615 0.299 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
Br1 B11 1.974(6) . ?
O1 C2 1.216(6) . ?
O2 C9 1.190(8) . ?
O3 C9 1.272(7) . ?
O3 C10 1.465(7) . ?
O4 C14 1.190(6) . ?
O5 C14 1.320(7) . ?
O5 C15 1.437(7) . ?
O6 C19 1.187(9) . ?
O7 C19 1.202(10) . ?
O7 C20 1.534(10) . ?
O8 C24 1.145(8) . ?
O9 C24 1.279(9) . ?
O9 C25 1.562(11) . ?
N1 C2 1.340(6) . ?
N1 C3 1.473(8) . ?
N1 C6 1.477(9) . ?
C1 C2 1.528(6) . ?
C1 B1 1.735(8) . ?
C1 B2 1.777(7) . ?
C1 B3 1.753(6) . ?
C1 B4 1.739(7) . ?
C1 B5 1.736(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.501(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.470(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.556(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.478(7) . ?
C7 B3 1.594(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.487(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.469(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.491(8) . ?
C12 B2 1.575(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.492(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.472(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.318(9) . ?
C17 B1 1.572(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.501(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.471(15) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.374(8) . ?
C22 B4 1.575(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.480(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.386(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
B1 B2 1.814(7) . ?
B1 B5 1.790(8) . ?
B1 B6 1.794(8) . ?
B1 B7 1.782(8) . ?
B2 B3 1.817(8) . ?
B2 B7 1.782(8) . ?
B2 B8 1.780(7) . ?
B3 B4 1.805(8) . ?
B3 B8 1.789(8) . ?
B3 B9 1.774(8) . ?
B4 B5 1.785(8) . ?
B4 B9 1.774(8) . ?
B4 B10 1.766(9) . ?
B5 H5 1.1000 . ?
B5 B6 1.739(9) . ?
B5 B10 1.740(8) . ?
B6 H6 1.1000 . ?
B6 B7 1.777(8) . ?
B6 B10 1.760(9) . ?
B6 B11 1.742(9) . ?
B7 H7 1.1000 . ?
B7 B8 1.779(8) . ?
B7 B11 1.767(8) . ?
B8 H8 1.1000 . ?
B8 B9 1.777(9) . ?
B8 B11 1.776(8) . ?
B9 H9 1.1000 . ?
B9 B10 1.773(9) . ?
B9 B11 1.779(9) . ?
B10 H10 1.1000 . ?
B10 B11 1.745(9) . ?
N2 C27 1.468(11) . ?
N2 C29 1.517(10) . ?
N2 C31 1.547(11) . ?
N2 C33 1.473(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.571(16) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.517(13) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.466(14) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.606(14) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
C9 O3 C10 117.4(5) . . ?
C14 O5 C15 117.5(5) . . ?
C19 O7 C20 116.4(8) . . ?
C24 O9 C25 118.9(8) . . ?
C2 N1 C3 117.7(5) . . ?
C2 N1 C6 131.9(5) . . ?
C3 N1 C6 110.1(4) . . ?
C2 C1 B1 118.5(4) . . ?
C2 C1 B2 113.1(4) . . ?
C2 C1 B3 114.6(4) . . ?
C2 C1 B4 121.6(4) . . ?
C2 C1 B5 125.4(4) . . ?
B1 C1 B2 62.2(3) . . ?
B1 C1 B3 113.4(3) . . ?
B1 C1 B4 113.6(4) . . ?
B1 C1 B5 62.1(3) . . ?
B3 C1 B2 62.0(3) . . ?
B4 C1 B2 113.2(3) . . ?
B4 C1 B3 62.3(3) . . ?
B5 C1 B2 112.4(4) . . ?
B5 C1 B3 112.4(4) . . ?
B5 C1 B4 61.8(3) . . ?
O1 C2 N1 118.2(4) . . ?
O1 C2 C1 118.3(4) . . ?
N1 C2 C1 123.5(5) . . ?
N1 C3 H3A 110.9 . . ?
N1 C3 H3B 110.9 . . ?
N1 C3 C4 104.5(6) . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C5 C4 C3 103.3(7) . . ?
C5 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C4 C5 H5A 111.2 . . ?
C4 C5 H5B 111.2 . . ?
C4 C5 C6 103.1(8) . . ?
H5A C5 H5B 109.1 . . ?
C6 C5 H5A 111.2 . . ?
C6 C5 H5B 111.2 . . ?
N1 C6 C5 101.5(6) . . ?
N1 C6 H6A 111.5 . . ?
N1 C6 H6B 111.5 . . ?
C5 C6 H6A 111.5 . . ?
C5 C6 H6B 111.5 . . ?
H6A C6 H6B 109.3 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C8 C7 B3 115.3(4) . . ?
B3 C7 H7A 108.4 . . ?
B3 C7 H7B 108.4 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C7 C8 C9 114.9(5) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
O2 C9 O3 120.7(6) . . ?
O2 C9 C8 124.5(6) . . ?
O3 C9 C8 114.5(6) . . ?
O3 C10 H10A 110.4 . . ?
O3 C10 H10B 110.4 . . ?
O3 C10 C11 106.8(6) . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C13 C12 B2 114.3(4) . . ?
B2 C12 H12A 108.7 . . ?
B2 C12 H12B 108.7 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C12 C13 C14 115.0(5) . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
O4 C14 O5 122.7(5) . . ?
O4 C14 C13 125.9(6) . . ?
O5 C14 C13 111.4(5) . . ?
O5 C15 H15A 109.7 . . ?
O5 C15 H15B 109.7 . . ?
O5 C15 C16 109.6(6) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
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 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 B1 121.6(6) . . ?
B1 C17 H17 119.2 . . ?
C17 C18 H18 118.1 . . ?
C17 C18 C19 123.8(8) . . ?
C19 C18 H18 118.1 . . ?
O6 C19 O7 124.2(9) . . ?
O6 C19 C18 120.0(9) . . ?
O7 C19 C18 115.0(8) . . ?
O7 C20 H20A 111.1 . . ?
O7 C20 H20B 111.1 . . ?
H20A C20 H20B 109.0 . . ?
C21 C20 O7 103.4(11) . . ?
C21 C20 H20A 111.1 . . ?
C21 C20 H20B 111.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 107.0 . . ?
C23 C22 H22A 107.4 . . ?
C23 C22 H22B 107.4 . . ?
C23 C22 B4 119.6(5) . . ?
B4 C22 H22A 107.4 . . ?
B4 C22 H22B 107.4 . . ?
C22 C23 H23A 107.4 . . ?
C22 C23 H23B 107.4 . . ?
C22 C23 C24 119.8(6) . . ?
H23A C23 H23B 106.9 . . ?
C24 C23 H23A 107.4 . . ?
C24 C23 H23B 107.4 . . ?
O8 C24 O9 121.0(7) . . ?
O8 C24 C23 127.6(7) . . ?
O9 C24 C23 111.4(7) . . ?
O9 C25 H25A 112.4 . . ?
O9 C25 H25B 112.4 . . ?
H25A C25 H25B 110.0 . . ?
C26 C25 O9 96.6(11) . . ?
C26 C25 H25A 112.4 . . ?
C26 C25 H25B 112.4 . . ?
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 . . ?
C1 B1 B2 60.1(3) . . ?
C1 B1 B5 59.0(3) . . ?
C1 B1 B6 104.1(4) . . ?
C1 B1 B7 105.0(4) . . ?
C17 B1 C1 119.1(4) . . ?
C17 B1 B2 120.1(4) . . ?
C17 B1 B5 120.3(4) . . ?
C17 B1 B6 126.9(4) . . ?
C17 B1 B7 127.4(5) . . ?
B5 B1 B2 108.2(4) . . ?
B5 B1 B6 58.1(3) . . ?
B6 B1 B2 107.3(4) . . ?
B7 B1 B2 59.4(3) . . ?
B7 B1 B5 106.0(4) . . ?
B7 B1 B6 59.6(3) . . ?
C1 B2 B1 57.8(3) . . ?
C1 B2 B3 58.4(3) . . ?
C1 B2 B7 103.3(4) . . ?
C1 B2 B8 103.7(4) . . ?
C12 B2 C1 124.7(4) . . ?
C12 B2 B1 122.1(4) . . ?
C12 B2 B3 121.6(4) . . ?
C12 B2 B7 123.8(4) . . ?
C12 B2 B8 123.4(4) . . ?
B1 B2 B3 106.8(4) . . ?
B7 B2 B1 59.4(3) . . ?
B7 B2 B3 107.2(4) . . ?
B8 B2 B1 107.1(4) . . ?
B8 B2 B3 59.6(3) . . ?
B8 B2 B7 59.9(3) . . ?
C1 B3 B2 59.7(3) . . ?
C1 B3 B4 58.5(3) . . ?
C1 B3 B8 104.4(4) . . ?
C1 B3 B9 104.3(4) . . ?
C7 B3 C1 122.0(4) . . ?
C7 B3 B2 120.3(4) . . ?
C7 B3 B4 121.1(4) . . ?
C7 B3 B8 125.1(4) . . ?
C7 B3 B9 125.0(4) . . ?
B4 B3 B2 108.3(4) . . ?
B8 B3 B2 59.1(3) . . ?
B8 B3 B4 107.1(4) . . ?
B9 B3 B2 107.6(4) . . ?
B9 B3 B4 59.4(3) . . ?
B9 B3 B8 59.8(3) . . ?
C1 B4 B3 59.2(3) . . ?
C1 B4 B5 59.0(3) . . ?
C1 B4 B9 104.9(4) . . ?
C1 B4 B10 104.6(4) . . ?
C22 B4 C1 120.3(4) . . ?
C22 B4 B3 118.8(4) . . ?
C22 B4 B5 122.5(5) . . ?
C22 B4 B9 124.8(4) . . ?
C22 B4 B10 126.8(5) . . ?
B5 B4 B3 107.8(4) . . ?
B9 B4 B3 59.4(3) . . ?
B9 B4 B5 106.8(4) . . ?
B10 B4 B3 107.6(4) . . ?
B10 B4 B5 58.7(3) . . ?
B10 B4 B9 60.1(3) . . ?
C1 B5 B1 58.9(3) . . ?
C1 B5 B4 59.2(3) . . ?
C1 B5 H5 124.1 . . ?
C1 B5 B6 106.4(4) . . ?
C1 B5 B10 105.9(4) . . ?
B1 B5 H5 120.7 . . ?
B4 B5 B1 108.9(4) . . ?
B4 B5 H5 121.1 . . ?
B6 B5 B1 61.1(3) . . ?
B6 B5 B4 109.3(4) . . ?
B6 B5 H5 121.1 . . ?
B6 B5 B10 60.8(4) . . ?
B10 B5 B1 109.6(4) . . ?
B10 B5 B4 60.1(3) . . ?
B10 B5 H5 121.6 . . ?
B1 B6 H6 121.3 . . ?
B5 B6 B1 60.8(3) . . ?
B5 B6 H6 121.6 . . ?
B5 B6 B7 108.4(4) . . ?
B5 B6 B10 59.6(3) . . ?
B5 B6 B11 107.7(4) . . ?
B7 B6 B1 59.9(3) . . ?
B7 B6 H6 121.5 . . ?
B10 B6 B1 108.4(4) . . ?
B10 B6 H6 121.8 . . ?
B10 B6 B7 108.1(4) . . ?
B11 B6 B1 108.2(4) . . ?
B11 B6 H6 121.8 . . ?
B11 B6 B7 60.3(3) . . ?
B11 B6 B10 59.8(3) . . ?
B1 B7 H7 121.2 . . ?
B2 B7 B1 61.2(3) . . ?
B2 B7 H7 120.7 . . ?
B6 B7 B1 60.6(3) . . ?
B6 B7 B2 109.5(4) . . ?
B6 B7 H7 121.7 . . ?
B6 B7 B8 107.6(4) . . ?
B8 B7 B1 108.5(4) . . ?
B8 B7 B2 60.0(3) . . ?
B8 B7 H7 121.8 . . ?
B11 B7 B1 107.7(4) . . ?
B11 B7 B2 108.4(4) . . ?
B11 B7 B6 58.9(3) . . ?
B11 B7 H7 122.3 . . ?
B11 B7 B8 60.1(3) . . ?
B2 B8 B3 61.2(3) . . ?
B2 B8 H8 120.9 . . ?
B3 B8 H8 121.5 . . ?
B7 B8 B2 60.1(3) . . ?
B7 B8 B3 108.6(4) . . ?
B7 B8 H8 121.7 . . ?
B9 B8 B2 109.1(4) . . ?
B9 B8 B3 59.7(3) . . ?
B9 B8 B7 108.1(4) . . ?
B9 B8 H8 121.5 . . ?
B11 B8 B2 108.1(4) . . ?
B11 B8 B3 107.7(4) . . ?
B11 B8 B7 59.6(3) . . ?
B11 B8 H8 122.1 . . ?
B11 B8 B9 60.1(3) . . ?
B3 B9 B8 60.5(3) . . ?
B3 B9 H9 120.8 . . ?
B3 B9 B11 108.2(4) . . ?
B4 B9 B3 61.2(3) . . ?
B4 B9 B8 109.0(4) . . ?
B4 B9 H9 121.4 . . ?
B4 B9 B11 107.1(4) . . ?
B8 B9 H9 121.4 . . ?
B8 B9 B11 59.9(3) . . ?
B10 B9 B3 108.6(4) . . ?
B10 B9 B4 59.7(3) . . ?
B10 B9 B8 107.5(4) . . ?
B10 B9 H9 122.3 . . ?
B10 B9 B11 58.8(4) . . ?
B11 B9 H9 122.5 . . ?
B4 B10 B9 60.2(3) . . ?
B4 B10 H10 120.6 . . ?
B5 B10 B4 61.2(3) . . ?
B5 B10 B6 59.6(4) . . ?
B5 B10 B9 108.8(4) . . ?
B5 B10 H10 121.6 . . ?
B5 B10 B11 107.5(4) . . ?
B6 B10 B4 109.2(4) . . ?
B6 B10 B9 108.6(4) . . ?
B6 B10 H10 121.6 . . ?
B9 B10 H10 121.1 . . ?
B11 B10 B4 108.9(4) . . ?
B11 B10 B6 59.6(3) . . ?
B11 B10 B9 60.7(4) . . ?
B11 B10 H10 121.7 . . ?
B6 B11 Br1 120.8(4) . . ?
B6 B11 B7 60.8(3) . . ?
B6 B11 B8 109.3(4) . . ?
B6 B11 B9 109.2(4) . . ?
B6 B11 B10 60.6(4) . . ?
B7 B11 Br1 120.5(4) . . ?
B7 B11 B8 60.3(3) . . ?
B7 B11 B9 108.6(4) . . ?
B8 B11 Br1 120.8(4) . . ?
B8 B11 B9 60.0(3) . . ?
B9 B11 Br1 121.7(4) . . ?
B10 B11 Br1 121.8(4) . . ?
B10 B11 B7 109.2(4) . . ?
B10 B11 B8 108.8(4) . . ?
B10 B11 B9 60.4(4) . . ?
C27 N2 C29 112.6(8) . . ?
C27 N2 C31 104.7(7) . . ?
C27 N2 C33 116.0(7) . . ?
C29 N2 C31 107.8(7) . . ?
C33 N2 C29 104.1(6) . . ?
C33 N2 C31 111.4(7) . . ?
N2 C27 H27A 109.2 . . ?
N2 C27 H27B 109.2 . . ?
N2 C27 C28 111.9(9) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
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 . . ?
N2 C29 H29A 108.9 . . ?
N2 C29 H29B 108.9 . . ?
N2 C29 C30 113.2(8) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 108.7 . . ?
N2 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 N2 114.4(8) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.4 . . ?
N2 C33 H33B 109.4 . . ?
N2 C33 C34 111.1(7) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 -32.6(9) . . . . ?
C1 B1 B2 C12 113.5(5) . . . . ?
C1 B1 B2 B3 -33.1(3) . . . . ?
C1 B1 B2 B7 -133.5(4) . . . . ?
C1 B1 B2 B8 -95.7(4) . . . . ?
C1 B1 B5 B4 33.1(4) . . . . ?
C1 B1 B5 B6 135.2(4) . . . . ?
C1 B1 B5 B10 97.1(4) . . . . ?
C1 B1 B6 B5 -38.5(3) . . . . ?
C1 B1 B6 B7 99.3(4) . . . . ?
C1 B1 B6 B10 -1.4(5) . . . . ?
C1 B1 B6 B11 62.0(5) . . . . ?
C1 B1 B7 B2 40.6(3) . . . . ?
C1 B1 B7 B6 -97.7(4) . . . . ?
C1 B1 B7 B8 2.5(5) . . . . ?
C1 B1 B7 B11 -61.1(5) . . . . ?
C1 B2 B3 C7 111.6(5) . . . . ?
C1 B2 B3 B4 -33.8(3) . . . . ?
C1 B2 B3 B8 -133.2(4) . . . . ?
C1 B2 B3 B9 -96.6(4) . . . . ?
C1 B2 B7 B1 -39.1(3) . . . . ?
C1 B2 B7 B6 -1.2(5) . . . . ?
C1 B2 B7 B8 98.3(4) . . . . ?
C1 B2 B7 B11 61.4(4) . . . . ?
C1 B2 B8 B3 39.7(3) . . . . ?
C1 B2 B8 B7 -97.6(4) . . . . ?
C1 B2 B8 B9 2.9(5) . . . . ?
C1 B2 B8 B11 -60.9(5) . . . . ?
C1 B3 B4 C22 110.1(5) . . . . ?
C1 B3 B4 B5 -35.0(4) . . . . ?
C1 B3 B4 B9 -134.3(4) . . . . ?
C1 B3 B4 B10 -96.9(4) . . . . ?
C1 B3 B8 B2 -40.5(3) . . . . ?
C1 B3 B8 B7 -2.2(5) . . . . ?
C1 B3 B8 B9 98.4(4) . . . . ?
C1 B3 B8 B11 60.8(5) . . . . ?
C1 B3 B9 B4 39.0(4) . . . . ?
C1 B3 B9 B8 -98.5(4) . . . . ?
C1 B3 B9 B10 1.5(5) . . . . ?
C1 B3 B9 B11 -60.9(5) . . . . ?
C1 B4 B5 B1 -33.0(4) . . . . ?
C1 B4 B5 B6 -98.0(4) . . . . ?
C1 B4 B5 B10 -135.2(4) . . . . ?
C1 B4 B9 B3 -39.5(4) . . . . ?
C1 B4 B9 B8 -1.1(5) . . . . ?
C1 B4 B9 B10 98.5(4) . . . . ?
C1 B4 B9 B11 62.3(5) . . . . ?
C1 B4 B10 B5 38.6(4) . . . . ?
C1 B4 B10 B6 2.0(5) . . . . ?
C1 B4 B10 B9 -99.0(4) . . . . ?
C1 B4 B10 B11 -61.4(5) . . . . ?
C1 B5 B6 B1 39.0(3) . . . . ?
C1 B5 B6 B7 1.4(5) . . . . ?
C1 B5 B6 B10 -99.3(4) . . . . ?
C1 B5 B6 B11 -62.4(5) . . . . ?
C1 B5 B10 B4 -39.0(4) . . . . ?
C1 B5 B10 B6 100.2(4) . . . . ?
C1 B5 B10 B9 -0.8(6) . . . . ?
C1 B5 B10 B11 63.4(5) . . . . ?
C2 N1 C3 C4 -175.9(6) . . . . ?
C2 N1 C6 C5 -157.8(7) . . . . ?
C2 C1 B1 C17 7.4(6) . . . . ?
C2 C1 B1 B2 -102.6(4) . . . . ?
C2 C1 B1 B5 117.3(4) . . . . ?
C2 C1 B1 B6 155.4(4) . . . . ?
C2 C1 B1 B7 -142.9(4) . . . . ?
C2 C1 B2 C12 2.1(6) . . . . ?
C2 C1 B2 B1 111.2(4) . . . . ?
C2 C1 B2 B3 -106.6(4) . . . . ?
C2 C1 B2 B7 151.2(4) . . . . ?
C2 C1 B2 B8 -147.0(4) . . . . ?
C2 C1 B3 C7 -4.8(6) . . . . ?
C2 C1 B3 B2 104.1(4) . . . . ?
C2 C1 B3 B4 -114.2(4) . . . . ?
C2 C1 B3 B8 144.4(4) . . . . ?
C2 C1 B3 B9 -153.6(4) . . . . ?
C2 C1 B4 C22 -4.2(7) . . . . ?
C2 C1 B4 B3 103.3(4) . . . . ?
C2 C1 B4 B5 -116.3(5) . . . . ?
C2 C1 B4 B9 142.9(4) . . . . ?
C2 C1 B4 B10 -154.7(4) . . . . ?
C2 C1 B5 B1 -106.6(5) . . . . ?
C2 C1 B5 B4 110.3(5) . . . . ?
C2 C1 B5 B6 -146.7(4) . . . . ?
C2 C1 B5 B10 149.8(4) . . . . ?
C3 N1 C2 O1 -1.1(8) . . . . ?
C3 N1 C2 C1 177.4(5) . . . . ?
C3 N1 C6 C5 15.5(8) . . . . ?
C3 C4 C5 C6 42.2(10) . . . . ?
C4 C5 C6 N1 -35.5(9) . . . . ?
C6 N1 C2 O1 171.8(7) . . . . ?
C6 N1 C2 C1 -9.7(9) . . . . ?
C6 N1 C3 C4 9.7(8) . . . . ?
C7 C8 C9 O2 -0.7(12) . . . . ?
C7 C8 C9 O3 174.7(6) . . . . ?
C7 B3 B4 C1 -110.8(5) . . . . ?
C7 B3 B4 C22 -0.7(6) . . . . ?
C7 B3 B4 B5 -145.8(4) . . . . ?
C7 B3 B4 B9 114.9(5) . . . . ?
C7 B3 B4 B10 152.3(4) . . . . ?
C7 B3 B8 B2 107.4(5) . . . . ?
C7 B3 B8 B7 145.7(5) . . . . ?
C7 B3 B8 B9 -113.7(5) . . . . ?
C7 B3 B8 B11 -151.2(5) . . . . ?
C7 B3 B9 B4 -108.6(5) . . . . ?
C7 B3 B9 B8 113.9(5) . . . . ?
C7 B3 B9 B10 -146.1(5) . . . . ?
C7 B3 B9 B11 151.5(5) . . . . ?
C8 C7 B3 C1 -176.0(5) . . . . ?
C8 C7 B3 B2 113.0(5) . . . . ?
C8 C7 B3 B4 -106.0(6) . . . . ?
C8 C7 B3 B8 41.3(7) . . . . ?
C8 C7 B3 B9 -33.7(8) . . . . ?
C9 O3 C10 C11 173.2(6) . . . . ?
C10 O3 C9 O2 -4.1(11) . . . . ?
C10 O3 C9 C8 -179.7(6) . . . . ?
C12 C13 C14 O4 -4.7(10) . . . . ?
C12 C13 C14 O5 174.5(5) . . . . ?
C12 B2 B3 C1 -113.9(5) . . . . ?
C12 B2 B3 C7 -2.3(6) . . . . ?
C12 B2 B3 B4 -147.7(4) . . . . ?
C12 B2 B3 B8 112.9(5) . . . . ?
C12 B2 B3 B9 149.5(4) . . . . ?
C12 B2 B7 B1 110.3(5) . . . . ?
C12 B2 B7 B6 148.2(4) . . . . ?
C12 B2 B7 B8 -112.2(5) . . . . ?
C12 B2 B7 B11 -149.2(4) . . . . ?
C12 B2 B8 B3 -109.9(5) . . . . ?
C12 B2 B8 B7 112.8(5) . . . . ?
C12 B2 B8 B9 -146.8(5) . . . . ?
C12 B2 B8 B11 149.5(5) . . . . ?
C13 C12 B2 C1 166.2(4) . . . . ?
C13 C12 B2 B1 95.6(6) . . . . ?
C13 C12 B2 B3 -122.7(5) . . . . ?
C13 C12 B2 B7 23.2(7) . . . . ?
C13 C12 B2 B8 -50.4(7) . . . . ?
C14 O5 C15 C16 172.7(5) . . . . ?
C15 O5 C14 O4 -2.9(9) . . . . ?
C15 O5 C14 C13 177.9(5) . . . . ?
C17 C18 C19 O6 165.7(12) . . . . ?
C17 C18 C19 O7 -23.7(19) . . . . ?
C17 B1 B2 C1 -108.4(5) . . . . ?
C17 B1 B2 C12 5.1(7) . . . . ?
C17 B1 B2 B3 -141.5(5) . . . . ?
C17 B1 B2 B7 118.2(6) . . . . ?
C17 B1 B2 B8 155.9(5) . . . . ?
C17 B1 B5 C1 107.8(5) . . . . ?
C17 B1 B5 B4 140.9(5) . . . . ?
C17 B1 B5 B6 -117.0(5) . . . . ?
C17 B1 B5 B10 -155.0(5) . . . . ?
C17 B1 B6 B5 106.1(6) . . . . ?
C17 B1 B6 B7 -116.0(6) . . . . ?
C17 B1 B6 B10 143.2(5) . . . . ?
C17 B1 B6 B11 -153.4(5) . . . . ?
C17 B1 B7 B2 -106.4(6) . . . . ?
C17 B1 B7 B6 115.3(6) . . . . ?
C17 B1 B7 B8 -144.5(5) . . . . ?
C17 B1 B7 B11 151.9(5) . . . . ?
C18 C17 B1 C1 129.3(8) . . . . ?
C18 C17 B1 B2 -160.4(8) . . . . ?
C18 C17 B1 B5 60.3(10) . . . . ?
C18 C17 B1 B6 -10.7(11) . . . . ?
C18 C17 B1 B7 -87.7(9) . . . . ?
C19 O7 C20 C21 -86.1(15) . . . . ?
C20 O7 C19 O6 -9(2) . . . . ?
C20 O7 C19 C18 -179.6(11) . . . . ?
C22 C23 C24 O8 -6.1(14) . . . . ?
C22 C23 C24 O9 176.0(8) . . . . ?
C22 B4 B5 C1 -108.4(5) . . . . ?
C22 B4 B5 B1 -141.4(5) . . . . ?
C22 B4 B5 B6 153.6(5) . . . . ?
C22 B4 B5 B10 116.4(6) . . . . ?
C22 B4 B9 B3 105.7(6) . . . . ?
C22 B4 B9 B8 144.1(5) . . . . ?
C22 B4 B9 B10 -116.3(6) . . . . ?
C22 B4 B9 B11 -152.5(5) . . . . ?
C22 B4 B10 B5 -109.3(6) . . . . ?
C22 B4 B10 B6 -145.9(5) . . . . ?
C22 B4 B10 B9 113.1(6) . . . . ?
C22 B4 B10 B11 150.7(5) . . . . ?
C23 C22 B4 C1 -137.1(6) . . . . ?
C23 C22 B4 B3 153.7(5) . . . . ?
C23 C22 B4 B5 -66.6(7) . . . . ?
C23 C22 B4 B9 82.7(7) . . . . ?
C23 C22 B4 B10 6.4(8) . . . . ?
C24 O9 C25 C26 107.9(13) . . . . ?
C25 O9 C24 O8 -9.2(15) . . . . ?
C25 O9 C24 C23 168.9(9) . . . . ?
B1 C1 C2 O1 99.2(5) . . . . ?
B1 C1 C2 N1 -79.3(6) . . . . ?
B1 C1 B2 C12 -109.1(5) . . . . ?
B1 C1 B2 B3 142.1(4) . . . . ?
B1 C1 B2 B7 39.9(3) . . . . ?
B1 C1 B2 B8 101.7(4) . . . . ?
B1 C1 B3 C7 -145.2(5) . . . . ?
B1 C1 B3 B2 -36.3(4) . . . . ?
B1 C1 B3 B4 105.4(4) . . . . ?
B1 C1 B3 B8 4.0(5) . . . . ?
B1 C1 B3 B9 66.0(5) . . . . ?
B1 C1 B4 C22 147.5(5) . . . . ?
B1 C1 B4 B3 -105.0(4) . . . . ?
B1 C1 B4 B5 35.4(4) . . . . ?
B1 C1 B4 B9 -65.4(5) . . . . ?
B1 C1 B4 B10 -3.0(5) . . . . ?
B1 C1 B5 B4 -143.0(4) . . . . ?
B1 C1 B5 B6 -40.0(4) . . . . ?
B1 C1 B5 B10 -103.6(5) . . . . ?
B1 C17 C18 C19 -174.6(10) . . . . ?
B1 B2 B3 C1 32.9(3) . . . . ?
B1 B2 B3 C7 144.5(4) . . . . ?
B1 B2 B3 B4 -1.0(5) . . . . ?
B1 B2 B3 B8 -100.3(4) . . . . ?
B1 B2 B3 B9 -63.7(5) . . . . ?
B1 B2 B7 B6 37.9(4) . . . . ?
B1 B2 B7 B8 137.5(4) . . . . ?
B1 B2 B7 B11 100.5(4) . . . . ?
B1 B2 B8 B3 99.8(4) . . . . ?
B1 B2 B8 B7 -37.5(4) . . . . ?
B1 B2 B8 B9 62.9(5) . . . . ?
B1 B2 B8 B11 -0.8(5) . . . . ?
B1 B5 B6 B7 -37.7(4) . . . . ?
B1 B5 B6 B10 -138.3(4) . . . . ?
B1 B5 B6 B11 -101.4(4) . . . . ?
B1 B5 B10 B4 -101.1(4) . . . . ?
B1 B5 B10 B6 38.1(4) . . . . ?
B1 B5 B10 B9 -62.9(5) . . . . ?
B1 B5 B10 B11 1.3(5) . . . . ?
B1 B6 B7 B2 -38.1(4) . . . . ?
B1 B6 B7 B8 -101.8(4) . . . . ?
B1 B6 B7 B11 -138.4(4) . . . . ?
B1 B6 B10 B4 -0.4(6) . . . . ?
B1 B6 B10 B5 -37.7(4) . . . . ?
B1 B6 B10 B9 63.6(5) . . . . ?
B1 B6 B10 B11 100.8(4) . . . . ?
B1 B6 B11 Br1 147.2(4) . . . . ?
B1 B6 B11 B7 37.2(4) . . . . ?
B1 B6 B11 B8 0.1(6) . . . . ?
B1 B6 B11 B9 -63.9(5) . . . . ?
B1 B6 B11 B10 -101.2(5) . . . . ?
B1 B7 B8 B2 38.7(4) . . . . ?
B1 B7 B8 B3 -0.1(5) . . . . ?
B1 B7 B8 B9 -63.4(5) . . . . ?
B1 B7 B8 B11 -100.2(4) . . . . ?
B1 B7 B11 Br1 -148.0(4) . . . . ?
B1 B7 B11 B6 -37.3(4) . . . . ?
B1 B7 B11 B8 101.6(4) . . . . ?
B1 B7 B11 B9 64.8(5) . . . . ?
B1 B7 B11 B10 0.5(5) . . . . ?
B2 C1 C2 O1 29.5(6) . . . . ?
B2 C1 C2 N1 -149.0(4) . . . . ?
B2 C1 B1 C17 110.0(5) . . . . ?
B2 C1 B1 B5 -140.2(4) . . . . ?
B2 C1 B1 B6 -102.1(4) . . . . ?
B2 C1 B1 B7 -40.3(3) . . . . ?
B2 C1 B3 C7 -108.9(5) . . . . ?
B2 C1 B3 B4 141.7(4) . . . . ?
B2 C1 B3 B8 40.3(3) . . . . ?
B2 C1 B3 B9 102.2(4) . . . . ?
B2 C1 B4 C22 -144.1(5) . . . . ?
B2 C1 B4 B3 -36.5(4) . . . . ?
B2 C1 B4 B5 103.9(4) . . . . ?
B2 C1 B4 B9 3.1(5) . . . . ?
B2 C1 B4 B10 65.4(5) . . . . ?
B2 C1 B5 B1 37.8(4) . . . . ?
B2 C1 B5 B4 -105.2(4) . . . . ?
B2 C1 B5 B6 -2.2(5) . . . . ?
B2 C1 B5 B10 -65.8(5) . . . . ?
B2 C12 C13 C14 169.0(5) . . . . ?
B2 B1 B5 C1 -35.8(3) . . . . ?
B2 B1 B5 B4 -2.7(5) . . . . ?
B2 B1 B5 B6 99.4(4) . . . . ?
B2 B1 B5 B10 61.4(5) . . . . ?
B2 B1 B6 B5 -101.1(4) . . . . ?
B2 B1 B6 B7 36.8(4) . . . . ?
B2 B1 B6 B10 -63.9(5) . . . . ?
B2 B1 B6 B11 -0.6(6) . . . . ?
B2 B1 B7 B6 -138.3(4) . . . . ?
B2 B1 B7 B8 -38.1(4) . . . . ?
B2 B1 B7 B11 -101.7(4) . . . . ?
B2 B3 B4 C1 34.3(3) . . . . ?
B2 B3 B4 C22 144.4(4) . . . . ?
B2 B3 B4 B5 -0.7(5) . . . . ?
B2 B3 B4 B9 -100.0(4) . . . . ?
B2 B3 B4 B10 -62.6(5) . . . . ?
B2 B3 B8 B7 38.3(4) . . . . ?
B2 B3 B8 B9 138.9(4) . . . . ?
B2 B3 B8 B11 101.4(4) . . . . ?
B2 B3 B9 B4 101.2(4) . . . . ?
B2 B3 B9 B8 -36.3(3) . . . . ?
B2 B3 B9 B10 63.7(5) . . . . ?
B2 B3 B9 B11 1.4(5) . . . . ?
B2 B7 B8 B3 -38.8(4) . . . . ?
B2 B7 B8 B9 -102.0(4) . . . . ?
B2 B7 B8 B11 -138.8(4) . . . . ?
B2 B7 B11 Br1 147.3(4) . . . . ?
B2 B7 B11 B6 -102.1(4) . . . . ?
B2 B7 B11 B8 36.9(4) . . . . ?
B2 B7 B11 B9 0.0(5) . . . . ?
B2 B7 B11 B10 -64.2(5) . . . . ?
B2 B8 B9 B3 37.5(4) . . . . ?
B2 B8 B9 B4 -1.2(5) . . . . ?
B2 B8 B9 B10 -64.4(5) . . . . ?
B2 B8 B9 B11 -100.4(4) . . . . ?
B2 B8 B11 Br1 -146.7(4) . . . . ?
B2 B8 B11 B6 0.5(6) . . . . ?
B2 B8 B11 B7 -36.9(4) . . . . ?
B2 B8 B11 B9 102.1(4) . . . . ?
B2 B8 B11 B10 65.0(5) . . . . ?
B3 C1 C2 O1 -39.0(6) . . . . ?
B3 C1 C2 N1 142.5(5) . . . . ?
B3 C1 B1 C17 146.2(4) . . . . ?
B3 C1 B1 B2 36.2(4) . . . . ?
B3 C1 B1 B5 -104.0(4) . . . . ?
B3 C1 B1 B6 -65.9(5) . . . . ?
B3 C1 B1 B7 -4.1(5) . . . . ?
B3 C1 B2 C12 108.8(5) . . . . ?
B3 C1 B2 B1 -142.1(4) . . . . ?
B3 C1 B2 B7 -102.2(4) . . . . ?
B3 C1 B2 B8 -40.4(3) . . . . ?
B3 C1 B4 C22 -107.5(5) . . . . ?
B3 C1 B4 B5 140.5(4) . . . . ?
B3 C1 B4 B9 39.6(4) . . . . ?
B3 C1 B4 B10 102.0(4) . . . . ?
B3 C1 B5 B1 105.5(4) . . . . ?
B3 C1 B5 B4 -37.6(4) . . . . ?
B3 C1 B5 B6 65.4(5) . . . . ?
B3 C1 B5 B10 1.9(5) . . . . ?
B3 C7 C8 C9 -174.5(6) . . . . ?
B3 B2 B7 B1 -99.7(4) . . . . ?
B3 B2 B7 B6 -61.8(4) . . . . ?
B3 B2 B7 B8 37.8(4) . . . . ?
B3 B2 B7 B11 0.8(5) . . . . ?
B3 B2 B8 B7 -137.3(4) . . . . ?
B3 B2 B8 B9 -36.9(4) . . . . ?
B3 B2 B8 B11 -100.6(4) . . . . ?
B3 B4 B5 C1 35.1(3) . . . . ?
B3 B4 B5 B1 2.1(5) . . . . ?
B3 B4 B5 B6 -63.0(5) . . . . ?
B3 B4 B5 B10 -100.1(4) . . . . ?
B3 B4 B9 B8 38.4(4) . . . . ?
B3 B4 B9 B10 138.0(4) . . . . ?
B3 B4 B9 B11 101.8(4) . . . . ?
B3 B4 B10 B5 100.5(4) . . . . ?
B3 B4 B10 B6 63.8(5) . . . . ?
B3 B4 B10 B9 -37.1(4) . . . . ?
B3 B4 B10 B11 0.4(5) . . . . ?
B3 B8 B9 B4 -38.7(4) . . . . ?
B3 B8 B9 B10 -101.9(4) . . . . ?
B3 B8 B9 B11 -137.9(4) . . . . ?
B3 B8 B11 Br1 148.6(4) . . . . ?
B3 B8 B11 B6 -64.2(5) . . . . ?
B3 B8 B11 B7 -101.6(4) . . . . ?
B3 B8 B11 B9 37.4(4) . . . . ?
B3 B8 B11 B10 0.3(5) . . . . ?
B3 B9 B10 B4 38.2(4) . . . . ?
B3 B9 B10 B5 -0.4(6) . . . . ?
B3 B9 B10 B6 -63.7(5) . . . . ?
B3 B9 B10 B11 -100.5(4) . . . . ?
B3 B9 B11 Br1 -147.6(4) . . . . ?
B3 B9 B11 B6 63.8(5) . . . . ?
B3 B9 B11 B7 -0.9(6) . . . . ?
B3 B9 B11 B8 -37.9(4) . . . . ?
B3 B9 B11 B10 101.2(4) . . . . ?
B4 C1 C2 O1 -110.4(5) . . . . ?
B4 C1 C2 N1 71.1(6) . . . . ?
B4 C1 B1 C17 -145.2(4) . . . . ?
B4 C1 B1 B2 104.8(4) . . . . ?
B4 C1 B1 B5 -35.3(4) . . . . ?
B4 C1 B1 B6 2.8(5) . . . . ?
B4 C1 B1 B7 64.5(5) . . . . ?
B4 C1 B2 C12 145.4(4) . . . . ?
B4 C1 B2 B1 -105.5(4) . . . . ?
B4 C1 B2 B3 36.7(4) . . . . ?
B4 C1 B2 B7 -65.5(4) . . . . ?
B4 C1 B2 B8 -3.7(5) . . . . ?
B4 C1 B3 C7 109.4(5) . . . . ?
B4 C1 B3 B2 -141.7(4) . . . . ?
B4 C1 B3 B8 -101.4(4) . . . . ?
B4 C1 B3 B9 -39.5(4) . . . . ?
B4 C1 B5 B1 143.0(4) . . . . ?
B4 C1 B5 B6 103.0(4) . . . . ?
B4 C1 B5 B10 39.4(4) . . . . ?
B4 C22 C23 C24 -180.0(6) . . . . ?
B4 B3 B8 B2 -101.5(4) . . . . ?
B4 B3 B8 B7 -63.2(5) . . . . ?
B4 B3 B8 B9 37.5(4) . . . . ?
B4 B3 B8 B11 -0.1(5) . . . . ?
B4 B3 B9 B8 -137.5(4) . . . . ?
B4 B3 B9 B10 -37.5(4) . . . . ?
B4 B3 B9 B11 -99.9(4) . . . . ?
B4 B5 B6 B1 101.5(4) . . . . ?
B4 B5 B6 B7 63.8(5) . . . . ?
B4 B5 B6 B10 -36.9(4) . . . . ?
B4 B5 B6 B11 0.0(5) . . . . ?
B4 B5 B10 B6 139.2(4) . . . . ?
B4 B5 B10 B9 38.1(4) . . . . ?
B4 B5 B10 B11 102.4(5) . . . . ?
B4 B9 B10 B5 -38.6(4) . . . . ?
B4 B9 B10 B6 -101.9(5) . . . . ?
B4 B9 B10 B11 -138.6(4) . . . . ?
B4 B9 B11 Br1 147.9(4) . . . . ?
B4 B9 B11 B6 -0.7(6) . . . . ?
B4 B9 B11 B7 -65.4(5) . . . . ?
B4 B9 B11 B8 -102.4(4) . . . . ?
B4 B9 B11 B10 36.6(4) . . . . ?
B4 B10 B11 Br1 -148.3(4) . . . . ?
B4 B10 B11 B6 101.6(5) . . . . ?
B4 B10 B11 B7 63.7(5) . . . . ?
B4 B10 B11 B8 -0.5(6) . . . . ?
B4 B10 B11 B9 -37.3(4) . . . . ?
B5 C1 C2 O1 173.7(5) . . . . ?
B5 C1 C2 N1 -4.8(7) . . . . ?
B5 C1 B1 C17 -109.9(5) . . . . ?
B5 C1 B1 B2 140.2(4) . . . . ?
B5 C1 B1 B6 38.1(4) . . . . ?
B5 C1 B1 B7 99.9(4) . . . . ?
B5 C1 B2 C12 -146.9(4) . . . . ?
B5 C1 B2 B1 -37.8(4) . . . . ?
B5 C1 B2 B3 104.4(4) . . . . ?
B5 C1 B2 B7 2.2(5) . . . . ?
B5 C1 B2 B8 64.0(4) . . . . ?
B5 C1 B3 C7 146.8(5) . . . . ?
B5 C1 B3 B2 -104.3(4) . . . . ?
B5 C1 B3 B4 37.4(4) . . . . ?
B5 C1 B3 B8 -64.1(5) . . . . ?
B5 C1 B3 B9 -2.1(5) . . . . ?
B5 C1 B4 C22 112.0(5) . . . . ?
B5 C1 B4 B3 -140.5(4) . . . . ?
B5 C1 B4 B9 -100.9(4) . . . . ?
B5 C1 B4 B10 -38.5(4) . . . . ?
B5 B1 B2 C1 35.3(3) . . . . ?
B5 B1 B2 C12 148.8(4) . . . . ?
B5 B1 B2 B3 2.2(5) . . . . ?
B5 B1 B2 B7 -98.2(4) . . . . ?
B5 B1 B2 B8 -60.4(5) . . . . ?
B5 B1 B6 B7 137.9(4) . . . . ?
B5 B1 B6 B10 37.2(4) . . . . ?
B5 B1 B6 B11 100.5(5) . . . . ?
B5 B1 B7 B2 102.1(4) . . . . ?
B5 B1 B7 B6 -36.3(4) . . . . ?
B5 B1 B7 B8 63.9(5) . . . . ?
B5 B1 B7 B11 0.3(5) . . . . ?
B5 B4 B9 B3 -101.1(4) . . . . ?
B5 B4 B9 B8 -62.6(5) . . . . ?
B5 B4 B9 B10 37.0(4) . . . . ?
B5 B4 B9 B11 0.7(5) . . . . ?
B5 B4 B10 B6 -36.6(4) . . . . ?
B5 B4 B10 B9 -137.6(4) . . . . ?
B5 B4 B10 B11 -100.1(5) . . . . ?
B5 B6 B7 B1 38.1(4) . . . . ?
B5 B6 B7 B2 0.0(5) . . . . ?
B5 B6 B7 B8 -63.6(5) . . . . ?
B5 B6 B7 B11 -100.3(5) . . . . ?
B5 B6 B10 B4 37.3(4) . . . . ?
B5 B6 B10 B9 101.3(4) . . . . ?
B5 B6 B10 B11 138.5(4) . . . . ?
B5 B6 B11 Br1 -148.4(4) . . . . ?
B5 B6 B11 B7 101.5(4) . . . . ?
B5 B6 B11 B8 64.4(5) . . . . ?
B5 B6 B11 B9 0.4(5) . . . . ?
B5 B6 B11 B10 -36.8(4) . . . . ?
B5 B10 B11 Br1 146.9(4) . . . . ?
B5 B10 B11 B6 36.8(4) . . . . ?
B5 B10 B11 B7 -1.1(6) . . . . ?
B5 B10 B11 B8 -65.3(5) . . . . ?
B5 B10 B11 B9 -102.1(4) . . . . ?
B6 B1 B2 C1 96.6(4) . . . . ?
B6 B1 B2 C12 -149.9(5) . . . . ?
B6 B1 B2 B3 63.5(5) . . . . ?
B6 B1 B2 B7 -36.9(4) . . . . ?
B6 B1 B2 B8 0.9(5) . . . . ?
B6 B1 B5 C1 -135.2(4) . . . . ?
B6 B1 B5 B4 -102.1(5) . . . . ?
B6 B1 B5 B10 -38.0(4) . . . . ?
B6 B1 B7 B2 138.3(4) . . . . ?
B6 B1 B7 B8 100.2(4) . . . . ?
B6 B1 B7 B11 36.6(4) . . . . ?
B6 B5 B10 B4 -139.2(4) . . . . ?
B6 B5 B10 B9 -101.1(5) . . . . ?
B6 B5 B10 B11 -36.8(4) . . . . ?
B6 B7 B8 B2 102.7(4) . . . . ?
B6 B7 B8 B3 63.9(5) . . . . ?
B6 B7 B8 B9 0.7(5) . . . . ?
B6 B7 B8 B11 -36.1(4) . . . . ?
B6 B7 B11 Br1 -110.7(5) . . . . ?
B6 B7 B11 B8 139.0(4) . . . . ?
B6 B7 B11 B9 102.1(5) . . . . ?
B6 B7 B11 B10 37.8(4) . . . . ?
B6 B10 B11 Br1 110.1(5) . . . . ?
B6 B10 B11 B7 -37.9(4) . . . . ?
B6 B10 B11 B8 -102.1(4) . . . . ?
B6 B10 B11 B9 -138.9(4) . . . . ?
B7 B1 B2 C1 133.5(4) . . . . ?
B7 B1 B2 C12 -113.0(5) . . . . ?
B7 B1 B2 B3 100.4(4) . . . . ?
B7 B1 B2 B8 37.7(4) . . . . ?
B7 B1 B5 C1 -98.2(4) . . . . ?
B7 B1 B5 B4 -65.1(5) . . . . ?
B7 B1 B5 B6 37.0(4) . . . . ?
B7 B1 B5 B10 -1.0(5) . . . . ?
B7 B1 B6 B5 -137.9(4) . . . . ?
B7 B1 B6 B10 -100.7(4) . . . . ?
B7 B1 B6 B11 -37.4(4) . . . . ?
B7 B2 B3 C1 95.3(4) . . . . ?
B7 B2 B3 C7 -153.1(4) . . . . ?
B7 B2 B3 B4 61.5(5) . . . . ?
B7 B2 B3 B8 -37.9(4) . . . . ?
B7 B2 B3 B9 -1.3(5) . . . . ?
B7 B2 B8 B3 137.3(4) . . . . ?
B7 B2 B8 B9 100.4(4) . . . . ?
B7 B2 B8 B11 36.7(4) . . . . ?
B7 B6 B10 B4 -63.8(5) . . . . ?
B7 B6 B10 B5 -101.1(4) . . . . ?
B7 B6 B10 B9 0.2(6) . . . . ?
B7 B6 B10 B11 37.4(4) . . . . ?
B7 B6 B11 Br1 110.0(5) . . . . ?
B7 B6 B11 B8 -37.1(4) . . . . ?
B7 B6 B11 B9 -101.1(4) . . . . ?
B7 B6 B11 B10 -138.3(4) . . . . ?
B7 B8 B9 B3 101.3(4) . . . . ?
B7 B8 B9 B4 62.6(5) . . . . ?
B7 B8 B9 B10 -0.6(5) . . . . ?
B7 B8 B9 B11 -36.6(4) . . . . ?
B7 B8 B11 Br1 -109.8(5) . . . . ?
B7 B8 B11 B6 37.4(4) . . . . ?
B7 B8 B11 B9 138.9(4) . . . . ?
B7 B8 B11 B10 101.9(5) . . . . ?
B8 B2 B3 C1 133.2(4) . . . . ?
B8 B2 B3 C7 -115.2(5) . . . . ?
B8 B2 B3 B4 99.3(4) . . . . ?
B8 B2 B3 B9 36.6(4) . . . . ?
B8 B2 B7 B1 -137.5(4) . . . . ?
B8 B2 B7 B6 -99.6(4) . . . . ?
B8 B2 B7 B11 -37.0(4) . . . . ?
B8 B3 B4 C1 96.7(4) . . . . ?
B8 B3 B4 C22 -153.2(4) . . . . ?
B8 B3 B4 B5 61.7(5) . . . . ?
B8 B3 B4 B9 -37.6(4) . . . . ?
B8 B3 B4 B10 -0.2(5) . . . . ?
B8 B3 B9 B4 137.5(4) . . . . ?
B8 B3 B9 B10 100.0(5) . . . . ?
B8 B3 B9 B11 37.6(4) . . . . ?
B8 B7 B11 Br1 110.3(4) . . . . ?
B8 B7 B11 B6 -139.0(4) . . . . ?
B8 B7 B11 B9 -36.9(4) . . . . ?
B8 B7 B11 B10 -101.1(5) . . . . ?
B8 B9 B10 B4 102.1(4) . . . . ?
B8 B9 B10 B5 63.6(5) . . . . ?
B8 B9 B10 B6 0.3(5) . . . . ?
B8 B9 B10 B11 -36.5(4) . . . . ?
B8 B9 B11 Br1 -109.7(5) . . . . ?
B8 B9 B11 B6 101.7(4) . . . . ?
B8 B9 B11 B7 37.0(4) . . . . ?
B8 B9 B11 B10 139.0(4) . . . . ?
B9 B3 B4 C1 134.3(4) . . . . ?
B9 B3 B4 C22 -115.6(5) . . . . ?
B9 B3 B4 B5 99.3(5) . . . . ?
B9 B3 B4 B10 37.5(4) . . . . ?
B9 B3 B8 B2 -138.9(4) . . . . ?
B9 B3 B8 B7 -100.6(4) . . . . ?
B9 B3 B8 B11 -37.5(4) . . . . ?
B9 B4 B5 C1 97.6(4) . . . . ?
B9 B4 B5 B1 64.6(5) . . . . ?
B9 B4 B5 B6 -0.4(5) . . . . ?
B9 B4 B5 B10 -37.6(4) . . . . ?
B9 B4 B10 B5 137.6(4) . . . . ?
B9 B4 B10 B6 101.0(5) . . . . ?
B9 B4 B10 B11 37.5(4) . . . . ?
B9 B8 B11 Br1 111.2(4) . . . . ?
B9 B8 B11 B6 -101.6(5) . . . . ?
B9 B8 B11 B7 -138.9(4) . . . . ?
B9 B8 B11 B10 -37.0(4) . . . . ?
B9 B10 B11 Br1 -111.0(5) . . . . ?
B9 B10 B11 B6 138.9(4) . . . . ?
B9 B10 B11 B7 101.0(4) . . . . ?
B9 B10 B11 B8 36.8(4) . . . . ?
B10 B4 B5 C1 135.2(4) . . . . ?
B10 B4 B5 B1 102.2(5) . . . . ?
B10 B4 B5 B6 37.2(4) . . . . ?
B10 B4 B9 B3 -138.0(4) . . . . ?
B10 B4 B9 B8 -99.6(5) . . . . ?
B10 B4 B9 B11 -36.3(4) . . . . ?
B10 B5 B6 B1 138.3(4) . . . . ?
B10 B5 B6 B7 100.7(4) . . . . ?
B10 B5 B6 B11 36.9(4) . . . . ?
B10 B6 B7 B1 101.2(4) . . . . ?
B10 B6 B7 B2 63.1(5) . . . . ?
B10 B6 B7 B8 -0.5(5) . . . . ?
B10 B6 B7 B11 -37.2(4) . . . . ?
B10 B6 B11 Br1 -111.6(5) . . . . ?
B10 B6 B11 B7 138.3(4) . . . . ?
B10 B6 B11 B8 101.2(5) . . . . ?
B10 B6 B11 B9 37.3(4) . . . . ?
B10 B9 B11 Br1 111.2(5) . . . . ?
B10 B9 B11 B6 -37.4(4) . . . . ?
B10 B9 B11 B7 -102.1(5) . . . . ?
B10 B9 B11 B8 -139.0(4) . . . . ?
B11 B6 B7 B1 138.4(4) . . . . ?
B11 B6 B7 B2 100.3(4) . . . . ?
B11 B6 B7 B8 36.6(4) . . . . ?
B11 B6 B10 B4 -101.2(5) . . . . ?
B11 B6 B10 B5 -138.5(4) . . . . ?
B11 B6 B10 B9 -37.2(4) . . . . ?
B11 B7 B8 B2 138.8(4) . . . . ?
B11 B7 B8 B3 100.0(4) . . . . ?
B11 B7 B8 B9 36.8(4) . . . . ?
B11 B8 B9 B3 137.9(4) . . . . ?
B11 B8 B9 B4 99.2(4) . . . . ?
B11 B8 B9 B10 36.0(4) . . . . ?
B11 B9 B10 B4 138.6(4) . . . . ?
B11 B9 B10 B5 100.0(5) . . . . ?
B11 B9 B10 B6 36.8(4) . . . . ?
C27 N2 C29 C30 -50.4(13) . . . . ?
C27 N2 C31 C32 178.7(11) . . . . ?
C27 N2 C33 C34 54.7(12) . . . . ?
C29 N2 C27 C28 -62.9(11) . . . . ?
C29 N2 C31 C32 58.6(13) . . . . ?
C29 N2 C33 C34 179.0(10) . . . . ?
C31 N2 C27 C28 -179.8(10) . . . . ?
C31 N2 C29 C30 64.7(13) . . . . ?
C31 N2 C33 C34 -65.0(11) . . . . ?
C33 N2 C27 C28 57.0(12) . . . . ?
C33 N2 C29 C30 -176.9(11) . . . . ?
C33 N2 C31 C32 -55.1(13) . . . . ?

####################################################################### 
# 
# 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_150320_yjs_0092_2
_database_code_depnum_ccdc_archive 'CCDC 1433751'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-24
_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         'C18 H36 B11 Ir N2 O'
_chemical_formula_sum            'C18 H36 B11 Ir N2 O'
_chemical_formula_weight         607.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 b1 Ir1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.4017(7)
_cell_length_b                   14.6479(6)
_cell_length_c                   11.4845(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.683(5)
_cell_angle_gamma                90.00
_cell_volume                     2527.72(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5180
_cell_measurement_theta_min      3.2227
_exptl_absorpt_coefficient_mu    5.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58183
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10096
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.23
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0372479000
_diffrn_orient_matrix_UB_12      -0.0140115000
_diffrn_orient_matrix_UB_13      -0.0444219000
_diffrn_orient_matrix_UB_21      -0.0270785000
_diffrn_orient_matrix_UB_22      0.0321004000
_diffrn_orient_matrix_UB_23      0.0217746000
_diffrn_orient_matrix_UB_31      0.0103484000
_diffrn_orient_matrix_UB_32      0.0334266000
_diffrn_orient_matrix_UB_33      -0.0395266000
_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                3824
_reflns_number_total             4619
_reflns_odcompleteness_completeness 99.59
_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         1.110
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0252P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0664
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
2.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10),
 B11(H11)
;
_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
Ir1 Ir 0.204556(12) 0.484484(12) 0.843969(15) 0.02675(8) Uani 1 d . . .
O1 O 0.2866(2) 0.37903(19) 0.7959(3) 0.0312(8) Uani 1 d . . .
N1 N 0.3488(3) 0.3038(3) 0.6703(3) 0.0385(10) Uani 1 d . . .
N2 N 0.3114(3) 0.5381(3) 0.9584(3) 0.0301(9) Uani 1 d . . .
C1 C 0.3091(3) 0.4687(3) 0.6337(4) 0.0310(11) Uani 1 d . . .
C2 C 0.3148(3) 0.3808(3) 0.7008(4) 0.0297(11) Uani 1 d . . .
C3 C 0.3872(5) 0.2845(4) 0.5644(5) 0.0586(17) Uani 1 d . . .
H3A H 0.4281 0.3322 0.5528 0.070 Uiso 1 calc . . R
H3B H 0.3408 0.2785 0.4925 0.070 Uiso 1 calc . . R
C4 C 0.4349(5) 0.1956(4) 0.5970(5) 0.0650(19) Uani 1 d . . .
H4A H 0.4951 0.2060 0.6422 0.078 Uiso 1 calc . . R
H4B H 0.4373 0.1607 0.5260 0.078 Uiso 1 calc . . R
C5 C 0.3806(5) 0.1466(4) 0.6715(6) 0.0620(18) Uani 1 d . . .
H5A H 0.4163 0.1018 0.7231 0.074 Uiso 1 calc . . R
H5B H 0.3298 0.1163 0.6216 0.074 Uiso 1 calc . . R
C6 C 0.3511(4) 0.2228(3) 0.7440(5) 0.0438(14) Uani 1 d . . .
H6A H 0.2927 0.2100 0.7589 0.053 Uiso 1 calc . . R
H6B H 0.3930 0.2303 0.8199 0.053 Uiso 1 calc . . R
C7 C 0.0770(4) 0.4192(4) 0.7927(5) 0.0450(13) Uani 1 d . . .
C8 C 0.1094(4) 0.3925(4) 0.9141(5) 0.0480(14) Uani 1 d . . .
C9 C 0.1208(4) 0.4705(5) 0.9834(5) 0.0520(16) Uani 1 d . . .
C10 C 0.0992(3) 0.5495(4) 0.9036(5) 0.0451(14) Uani 1 d . . .
C11 C 0.0646(4) 0.5131(4) 0.7877(5) 0.0424(13) Uani 1 d . . .
C12 C 0.0448(5) 0.3528(5) 0.6929(6) 0.094(3) Uani 1 d . . .
H12A H 0.0460 0.3814 0.6180 0.141 Uiso 1 calc . . GR
H12B H -0.0150 0.3346 0.6933 0.141 Uiso 1 calc . . GR
H12C H 0.0827 0.3001 0.7035 0.141 Uiso 1 calc . . GR
C13 C 0.1266(5) 0.2948(4) 0.9542(7) 0.086(2) Uani 1 d . . .
H13A H 0.1635 0.2660 0.9076 0.129 Uiso 1 calc . . GR
H13B H 0.0711 0.2627 0.9435 0.129 Uiso 1 calc . . GR
H13C H 0.1562 0.2936 1.0370 0.129 Uiso 1 calc . . GR
C14 C 0.1537(6) 0.4801(6) 1.1172(6) 0.101(3) Uani 1 d . . .
H14A H 0.1593 0.4207 1.1534 0.151 Uiso 1 calc . . GR
H14B H 0.1119 0.5157 1.1489 0.151 Uiso 1 calc . . GR
H14C H 0.2106 0.5099 1.1340 0.151 Uiso 1 calc . . GR
C15 C 0.0957(5) 0.6465(4) 0.9413(8) 0.099(3) Uani 1 d . . .
H15A H 0.1428 0.6577 1.0099 0.148 Uiso 1 calc . . GR
H15B H 0.0394 0.6583 0.9611 0.148 Uiso 1 calc . . GR
H15C H 0.1028 0.6859 0.8773 0.148 Uiso 1 calc . . GR
C16 C 0.0141(4) 0.5668(6) 0.6832(6) 0.092(3) Uani 1 d . . .
H16A H 0.0361 0.6283 0.6876 0.138 Uiso 1 calc . . GR
H16B H -0.0480 0.5673 0.6847 0.138 Uiso 1 calc . . GR
H16C H 0.0218 0.5390 0.6104 0.138 Uiso 1 calc . . GR
C17 C 0.3624(4) 0.5702(3) 1.0336(4) 0.0387(12) Uani 1 d . . .
C18 C 0.4251(4) 0.6134(4) 1.1308(5) 0.0565(16) Uani 1 d . . .
H18A H 0.4489 0.6673 1.1019 0.085 Uiso 1 calc . . GR
H18B H 0.4726 0.5718 1.1619 0.085 Uiso 1 calc . . GR
H18C H 0.3952 0.6298 1.1928 0.085 Uiso 1 calc . . GR
B1 B 0.2493(4) 0.5479(4) 0.7011(4) 0.0292(12) Uani 1 d . . .
B2 B 0.3675(4) 0.5549(4) 0.7143(5) 0.0346(13) Uani 1 d . . .
H2 H 0.4127 0.5460 0.8020 0.041 Uiso 1 calc . . R
B3 B 0.3958(5) 0.5134(4) 0.5811(6) 0.0435(16) Uani 1 d . . .
H3 H 0.4589 0.4779 0.5828 0.052 Uiso 1 calc . . R
B4 B 0.2964(5) 0.4801(4) 0.4819(5) 0.0456(16) Uani 1 d . . .
H4 H 0.2944 0.4231 0.4189 0.055 Uiso 1 calc . . R
B5 B 0.2078(4) 0.5020(4) 0.5559(5) 0.0372(14) Uani 1 d . . .
H5 H 0.1484 0.4581 0.5401 0.045 Uiso 1 calc . . R
B6 B 0.3457(5) 0.5860(5) 0.4632(6) 0.0512(18) Uani 1 d . . .
H6 H 0.3760 0.5987 0.3865 0.061 Uiso 1 calc . . R
B7 B 0.2300(5) 0.5794(4) 0.4465(5) 0.0473(16) Uani 1 d . . .
H7 H 0.1846 0.5875 0.3588 0.057 Uiso 1 calc . . R
B8 B 0.2013(4) 0.6214(4) 0.5793(5) 0.0367(14) Uani 1 d . . .
H8 H 0.1380 0.6568 0.5771 0.044 Uiso 1 calc . . R
B9 B 0.3022(4) 0.6535(4) 0.6799(5) 0.0361(14) Uani 1 d . . .
H9 H 0.3050 0.7097 0.7441 0.043 Uiso 1 calc . . R
B10 B 0.3908(5) 0.6315(4) 0.6057(5) 0.0450(16) Uani 1 d . . .
H10 H 0.4513 0.6738 0.6222 0.054 Uiso 1 calc . . R
B11 B 0.2885(5) 0.6724(4) 0.5231(6) 0.0470(16) Uani 1 d . . .
H11 H 0.2818 0.7418 0.4855 0.056 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.143(3) . ?
Ir1 N2 2.025(4) . ?
Ir1 C7 2.147(5) . ?
Ir1 C8 2.265(5) . ?
Ir1 C9 2.275(5) . ?
Ir1 C10 2.121(5) . ?
Ir1 C11 2.151(6) . ?
Ir1 B1 2.128(5) . ?
O1 C2 1.262(5) . ?
N1 C2 1.322(6) . ?
N1 C3 1.491(6) . ?
N1 C6 1.454(6) . ?
N2 C17 1.133(6) . ?
C1 C2 1.493(6) . ?
C1 B1 1.763(7) . ?
C1 B2 1.702(7) . ?
C1 B3 1.711(7) . ?
C1 B4 1.719(7) . ?
C1 B5 1.691(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.501(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.503(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.520(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.428(8) . ?
C7 C11 1.388(7) . ?
C7 C12 1.503(7) . ?
C8 C9 1.381(8) . ?
C8 C13 1.508(7) . ?
C9 C10 1.469(8) . ?
C9 C14 1.515(8) . ?
C10 C11 1.424(7) . ?
C10 C15 1.489(7) . ?
C11 C16 1.502(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.452(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
B1 B2 1.796(8) . ?
B1 B5 1.781(8) . ?
B1 B8 1.791(7) . ?
B1 B9 1.789(8) . ?
B2 H2 1.1000 . ?
B2 B3 1.786(8) . ?
B2 B9 1.754(8) . ?
B2 B10 1.771(7) . ?
B3 H3 1.1000 . ?
B3 B4 1.765(10) . ?
B3 B6 1.761(9) . ?
B3 B10 1.757(8) . ?
B4 H4 1.1000 . ?
B4 B5 1.788(8) . ?
B4 B6 1.761(10) . ?
B4 B7 1.773(9) . ?
B5 H5 1.1000 . ?
B5 B7 1.780(8) . ?
B5 B8 1.776(8) . ?
B6 H6 1.1000 . ?
B6 B7 1.752(10) . ?
B6 B10 1.763(9) . ?
B6 B11 1.766(9) . ?
B7 H7 1.1000 . ?
B7 B8 1.788(8) . ?
B7 B11 1.758(10) . ?
B8 H8 1.1000 . ?
B8 B9 1.783(8) . ?
B8 B11 1.778(8) . ?
B9 H9 1.1000 . ?
B9 B10 1.791(8) . ?
B9 B11 1.788(8) . ?
B10 H10 1.1000 . ?
B10 B11 1.757(9) . ?
B11 H11 1.1000 . ?

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 Ir1 C7 99.46(17) . . ?
O1 Ir1 C8 97.29(16) . . ?
O1 Ir1 C9 124.99(18) . . ?
O1 Ir1 C11 132.20(17) . . ?
N2 Ir1 O1 90.31(14) . . ?
N2 Ir1 C7 156.11(17) . . ?
N2 Ir1 C8 119.77(19) . . ?
N2 Ir1 C9 94.78(18) . . ?
N2 Ir1 C10 100.77(18) . . ?
N2 Ir1 C11 137.49(18) . . ?
N2 Ir1 B1 88.68(18) . . ?
C7 Ir1 C8 37.7(2) . . ?
C7 Ir1 C9 61.8(2) . . ?
C7 Ir1 C11 37.67(19) . . ?
C8 Ir1 C9 35.4(2) . . ?
C10 Ir1 O1 160.57(17) . . ?
C10 Ir1 C7 64.5(2) . . ?
C10 Ir1 C8 63.4(2) . . ?
C10 Ir1 C9 38.9(2) . . ?
C10 Ir1 C11 38.9(2) . . ?
C10 Ir1 B1 117.0(2) . . ?
C11 Ir1 C8 62.5(2) . . ?
C11 Ir1 C9 62.8(2) . . ?
B1 Ir1 O1 78.86(16) . . ?
B1 Ir1 C7 114.5(2) . . ?
B1 Ir1 C8 151.4(2) . . ?
B1 Ir1 C9 155.8(2) . . ?
B1 Ir1 C11 99.0(2) . . ?
C2 O1 Ir1 122.9(3) . . ?
C2 N1 C3 128.9(4) . . ?
C2 N1 C6 120.2(4) . . ?
C6 N1 C3 110.9(4) . . ?
C17 N2 Ir1 169.5(4) . . ?
C2 C1 B1 108.6(3) . . ?
C2 C1 B2 113.3(4) . . ?
C2 C1 B3 123.4(4) . . ?
C2 C1 B4 126.0(4) . . ?
C2 C1 B5 117.7(4) . . ?
B2 C1 B1 62.4(3) . . ?
B2 C1 B3 63.1(3) . . ?
B2 C1 B4 114.1(4) . . ?
B3 C1 B1 115.2(4) . . ?
B3 C1 B4 61.9(4) . . ?
B4 C1 B1 115.3(4) . . ?
B5 C1 B1 62.0(3) . . ?
B5 C1 B2 112.9(4) . . ?
B5 C1 B3 113.8(4) . . ?
B5 C1 B4 63.2(3) . . ?
O1 C2 N1 116.3(4) . . ?
O1 C2 C1 118.1(4) . . ?
N1 C2 C1 125.5(4) . . ?
N1 C3 H3A 111.2 . . ?
N1 C3 H3B 111.2 . . ?
N1 C3 C4 102.8(4) . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C3 C4 C5 104.7(5) . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C4 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
C4 C5 C6 103.4(4) . . ?
H5A C5 H5B 109.0 . . ?
C6 C5 H5A 111.1 . . ?
C6 C5 H5B 111.1 . . ?
N1 C6 C5 104.6(4) . . ?
N1 C6 H6A 110.8 . . ?
N1 C6 H6B 110.8 . . ?
C5 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C8 C7 Ir1 75.7(3) . . ?
C8 C7 C12 123.6(6) . . ?
C11 C7 Ir1 71.3(3) . . ?
C11 C7 C8 109.1(5) . . ?
C11 C7 C12 126.2(6) . . ?
C12 C7 Ir1 128.8(4) . . ?
C7 C8 Ir1 66.7(3) . . ?
C7 C8 C13 124.0(6) . . ?
C9 C8 Ir1 72.7(3) . . ?
C9 C8 C7 108.0(5) . . ?
C9 C8 C13 128.1(6) . . ?
C13 C8 Ir1 126.1(4) . . ?
C8 C9 Ir1 71.9(3) . . ?
C8 C9 C10 108.0(5) . . ?
C8 C9 C14 129.3(6) . . ?
C10 C9 Ir1 64.9(3) . . ?
C10 C9 C14 122.6(6) . . ?
C14 C9 Ir1 126.2(4) . . ?
C9 C10 Ir1 76.3(3) . . ?
C9 C10 C15 126.0(6) . . ?
C11 C10 Ir1 71.7(3) . . ?
C11 C10 C9 106.0(5) . . ?
C11 C10 C15 126.8(6) . . ?
C15 C10 Ir1 126.9(4) . . ?
C7 C11 Ir1 71.0(3) . . ?
C7 C11 C10 108.2(5) . . ?
C7 C11 C16 126.5(6) . . ?
C10 C11 Ir1 69.4(3) . . ?
C10 C11 C16 125.0(6) . . ?
C16 C11 Ir1 130.7(4) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 177.9(6) . . ?
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 . . ?
C1 B1 Ir1 109.9(3) . . ?
C1 B1 B2 57.1(3) . . ?
C1 B1 B5 57.0(3) . . ?
C1 B1 B8 102.7(3) . . ?
C1 B1 B9 102.3(4) . . ?
B2 B1 Ir1 117.0(3) . . ?
B5 B1 Ir1 116.5(3) . . ?
B5 B1 B2 104.5(4) . . ?
B5 B1 B8 59.6(3) . . ?
B5 B1 B9 106.3(4) . . ?
B8 B1 Ir1 135.8(4) . . ?
B8 B1 B2 105.6(4) . . ?
B9 B1 Ir1 135.7(3) . . ?
B9 B1 B2 58.6(3) . . ?
B9 B1 B8 59.8(3) . . ?
C1 B2 B1 60.4(3) . . ?
C1 B2 H2 124.2 . . ?
C1 B2 B3 58.7(3) . . ?
C1 B2 B9 106.3(4) . . ?
C1 B2 B10 104.6(4) . . ?
B1 B2 H2 119.8 . . ?
B3 B2 B1 109.9(4) . . ?
B3 B2 H2 121.3 . . ?
B9 B2 B1 60.5(3) . . ?
B9 B2 H2 121.4 . . ?
B9 B2 B3 108.9(4) . . ?
B9 B2 B10 61.0(3) . . ?
B10 B2 B1 109.6(4) . . ?
B10 B2 H2 122.3 . . ?
B10 B2 B3 59.2(3) . . ?
C1 B3 B2 58.2(3) . . ?
C1 B3 H3 124.6 . . ?
C1 B3 B4 59.3(3) . . ?
C1 B3 B6 105.0(4) . . ?
C1 B3 B10 104.8(4) . . ?
B2 B3 H3 121.8 . . ?
B4 B3 B2 107.9(4) . . ?
B4 B3 H3 121.2 . . ?
B6 B3 B2 107.8(4) . . ?
B6 B3 H3 122.4 . . ?
B6 B3 B4 59.9(4) . . ?
B10 B3 B2 60.0(3) . . ?
B10 B3 H3 122.2 . . ?
B10 B3 B4 108.3(5) . . ?
B10 B3 B6 60.2(4) . . ?
C1 B4 B3 58.8(3) . . ?
C1 B4 H4 125.0 . . ?
C1 B4 B5 57.6(3) . . ?
C1 B4 B6 104.6(5) . . ?
C1 B4 B7 104.1(4) . . ?
B3 B4 H4 121.9 . . ?
B3 B4 B5 106.7(4) . . ?
B3 B4 B7 107.2(5) . . ?
B5 B4 H4 122.4 . . ?
B6 B4 B3 59.9(4) . . ?
B6 B4 H4 122.6 . . ?
B6 B4 B5 107.1(4) . . ?
B6 B4 B7 59.4(4) . . ?
B7 B4 H4 122.7 . . ?
B7 B4 B5 60.0(3) . . ?
C1 B5 B1 61.0(3) . . ?
C1 B5 B4 59.2(3) . . ?
C1 B5 H5 123.8 . . ?
C1 B5 B7 105.0(4) . . ?
C1 B5 B8 106.3(4) . . ?
B1 B5 B4 111.0(5) . . ?
B1 B5 H5 119.3 . . ?
B4 B5 H5 120.7 . . ?
B7 B5 B1 109.6(4) . . ?
B7 B5 B4 59.6(3) . . ?
B7 B5 H5 122.5 . . ?
B8 B5 B1 60.5(3) . . ?
B8 B5 B4 108.9(4) . . ?
B8 B5 H5 121.9 . . ?
B8 B5 B7 60.4(3) . . ?
B3 B6 H6 121.8 . . ?
B3 B6 B10 59.8(4) . . ?
B3 B6 B11 107.7(4) . . ?
B4 B6 B3 60.2(4) . . ?
B4 B6 H6 121.1 . . ?
B4 B6 B10 108.2(4) . . ?
B4 B6 B11 108.6(5) . . ?
B7 B6 B3 108.3(4) . . ?
B7 B6 B4 60.6(4) . . ?
B7 B6 H6 121.5 . . ?
B7 B6 B10 107.9(4) . . ?
B7 B6 B11 60.0(4) . . ?
B10 B6 H6 121.9 . . ?
B10 B6 B11 59.7(4) . . ?
B11 B6 H6 121.8 . . ?
B4 B7 B5 60.4(3) . . ?
B4 B7 H7 121.2 . . ?
B4 B7 B8 109.0(4) . . ?
B5 B7 H7 122.2 . . ?
B5 B7 B8 59.7(3) . . ?
B6 B7 B4 59.9(4) . . ?
B6 B7 B5 107.8(4) . . ?
B6 B7 H7 121.4 . . ?
B6 B7 B8 108.9(5) . . ?
B6 B7 B11 60.4(4) . . ?
B8 B7 H7 121.1 . . ?
B11 B7 B4 108.4(5) . . ?
B11 B7 B5 107.3(4) . . ?
B11 B7 H7 121.8 . . ?
B11 B7 B8 60.2(3) . . ?
B1 B8 H8 120.9 . . ?
B5 B8 B1 59.9(3) . . ?
B5 B8 B7 60.0(3) . . ?
B5 B8 H8 122.7 . . ?
B5 B8 B9 106.7(4) . . ?
B5 B8 B11 106.7(4) . . ?
B7 B8 B1 108.8(4) . . ?
B7 B8 H8 121.8 . . ?
B9 B8 B1 60.1(3) . . ?
B9 B8 B7 107.4(4) . . ?
B9 B8 H8 122.2 . . ?
B11 B8 B1 108.7(4) . . ?
B11 B8 B7 59.1(4) . . ?
B11 B8 H8 122.0 . . ?
B11 B8 B9 60.3(3) . . ?
B1 B9 H9 120.6 . . ?
B1 B9 B10 109.0(4) . . ?
B2 B9 B1 60.9(3) . . ?
B2 B9 B8 107.7(4) . . ?
B2 B9 H9 121.9 . . ?
B2 B9 B10 59.9(3) . . ?
B2 B9 B11 106.8(4) . . ?
B8 B9 B1 60.2(3) . . ?
B8 B9 H9 122.2 . . ?
B8 B9 B10 106.9(4) . . ?
B8 B9 B11 59.7(3) . . ?
B10 B9 H9 122.1 . . ?
B11 B9 B1 108.3(4) . . ?
B11 B9 H9 122.5 . . ?
B11 B9 B10 58.8(3) . . ?
B2 B10 B9 59.0(3) . . ?
B2 B10 H10 122.1 . . ?
B3 B10 B2 60.8(3) . . ?
B3 B10 B6 60.0(4) . . ?
B3 B10 B9 108.5(4) . . ?
B3 B10 H10 121.2 . . ?
B3 B10 B11 108.3(5) . . ?
B6 B10 B2 108.3(4) . . ?
B6 B10 B9 108.8(5) . . ?
B6 B10 H10 121.3 . . ?
B9 B10 H10 121.5 . . ?
B11 B10 B2 107.4(4) . . ?
B11 B10 B6 60.2(4) . . ?
B11 B10 B9 60.5(3) . . ?
B11 B10 H10 121.7 . . ?
B6 B11 B8 108.7(4) . . ?
B6 B11 B9 108.8(4) . . ?
B6 B11 H11 121.5 . . ?
B7 B11 B6 59.6(4) . . ?
B7 B11 B8 60.7(4) . . ?
B7 B11 B9 108.5(4) . . ?
B7 B11 H11 121.7 . . ?
B8 B11 B9 60.0(3) . . ?
B8 B11 H11 121.1 . . ?
B9 B11 H11 121.2 . . ?
B10 B11 B6 60.1(4) . . ?
B10 B11 B7 107.8(4) . . ?
B10 B11 B8 108.7(4) . . ?
B10 B11 B9 60.7(3) . . ?
B10 B11 H11 121.5 . . ?

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
Ir1 O1 C2 N1 -166.5(3) . . . . ?
Ir1 O1 C2 C1 14.7(6) . . . . ?
Ir1 N2 C17 C18 -33(16) . . . . ?
Ir1 C7 C8 C9 61.3(4) . . . . ?
Ir1 C7 C8 C13 -118.9(5) . . . . ?
Ir1 C7 C11 C10 -59.7(4) . . . . ?
Ir1 C7 C11 C16 127.1(6) . . . . ?
Ir1 C8 C9 C10 54.8(4) . . . . ?
Ir1 C8 C9 C14 -122.4(7) . . . . ?
Ir1 C9 C10 C11 66.0(3) . . . . ?
Ir1 C9 C10 C15 -125.9(6) . . . . ?
Ir1 C10 C11 C7 60.7(4) . . . . ?
Ir1 C10 C11 C16 -125.9(5) . . . . ?
Ir1 B1 B2 C1 97.2(4) . . . . ?
Ir1 B1 B2 B3 130.0(4) . . . . ?
Ir1 B1 B2 B9 -129.1(4) . . . . ?
Ir1 B1 B2 B10 -166.7(3) . . . . ?
Ir1 B1 B5 C1 -97.4(4) . . . . ?
Ir1 B1 B5 B4 -130.2(4) . . . . ?
Ir1 B1 B5 B7 165.9(3) . . . . ?
Ir1 B1 B5 B8 129.5(4) . . . . ?
Ir1 B1 B8 B5 -98.1(5) . . . . ?
Ir1 B1 B8 B7 -134.1(4) . . . . ?
Ir1 B1 B8 B9 126.1(5) . . . . ?
Ir1 B1 B8 B11 163.1(4) . . . . ?
Ir1 B1 B9 B2 97.8(5) . . . . ?
Ir1 B1 B9 B8 -126.1(5) . . . . ?
Ir1 B1 B9 B10 134.8(5) . . . . ?
Ir1 B1 B9 B11 -162.8(4) . . . . ?
O1 Ir1 N2 C17 -141(2) . . . . ?
O1 Ir1 C7 C8 89.7(3) . . . . ?
O1 Ir1 C7 C11 -154.0(3) . . . . ?
O1 Ir1 C7 C12 -32.1(6) . . . . ?
O1 Ir1 C8 C7 -96.1(3) . . . . ?
O1 Ir1 C8 C9 144.9(3) . . . . ?
O1 Ir1 C8 C13 20.0(6) . . . . ?
O1 Ir1 C9 C8 -44.2(4) . . . . ?
O1 Ir1 C9 C10 -165.0(3) . . . . ?
O1 Ir1 C9 C14 81.7(6) . . . . ?
O1 Ir1 C10 C9 39.5(7) . . . . ?
O1 Ir1 C10 C11 -72.8(7) . . . . ?
O1 Ir1 C10 C15 164.5(5) . . . . ?
O1 Ir1 C11 C7 35.8(4) . . . . ?
O1 Ir1 C11 C10 154.6(3) . . . . ?
O1 Ir1 C11 C16 -86.5(6) . . . . ?
O1 Ir1 B1 C1 6.7(3) . . . . ?
O1 Ir1 B1 B2 -55.7(3) . . . . ?
O1 Ir1 B1 B5 68.9(3) . . . . ?
O1 Ir1 B1 B8 141.6(5) . . . . ?
O1 Ir1 B1 B9 -127.3(5) . . . . ?
N1 C3 C4 C5 32.1(7) . . . . ?
N2 Ir1 O1 C2 -101.4(4) . . . . ?
N2 Ir1 C7 C8 -23.2(6) . . . . ?
N2 Ir1 C7 C11 93.1(5) . . . . ?
N2 Ir1 C7 C12 -145.1(5) . . . . ?
N2 Ir1 C8 C7 169.4(3) . . . . ?
N2 Ir1 C8 C9 50.3(4) . . . . ?
N2 Ir1 C8 C13 -74.6(6) . . . . ?
N2 Ir1 C9 C8 -137.9(3) . . . . ?
N2 Ir1 C9 C10 101.2(3) . . . . ?
N2 Ir1 C9 C14 -12.0(6) . . . . ?
N2 Ir1 C10 C9 -84.2(3) . . . . ?
N2 Ir1 C10 C11 163.5(3) . . . . ?
N2 Ir1 C10 C15 40.7(6) . . . . ?
N2 Ir1 C11 C7 -143.2(3) . . . . ?
N2 Ir1 C11 C10 -24.4(4) . . . . ?
N2 Ir1 C11 C16 94.6(6) . . . . ?
N2 Ir1 B1 C1 97.3(3) . . . . ?
N2 Ir1 B1 B2 34.9(3) . . . . ?
N2 Ir1 B1 B5 159.5(4) . . . . ?
N2 Ir1 B1 B8 -127.8(5) . . . . ?
N2 Ir1 B1 B9 -36.7(5) . . . . ?
C1 B1 B2 B3 32.7(4) . . . . ?
C1 B1 B2 B9 133.7(4) . . . . ?
C1 B1 B2 B10 96.0(4) . . . . ?
C1 B1 B5 B4 -32.7(4) . . . . ?
C1 B1 B5 B7 -96.7(5) . . . . ?
C1 B1 B5 B8 -133.1(4) . . . . ?
C1 B1 B8 B5 38.9(4) . . . . ?
C1 B1 B8 B7 2.8(5) . . . . ?
C1 B1 B8 B9 -97.0(4) . . . . ?
C1 B1 B8 B11 -60.0(5) . . . . ?
C1 B1 B9 B2 -38.4(3) . . . . ?
C1 B1 B9 B8 97.6(4) . . . . ?
C1 B1 B9 B10 -1.4(5) . . . . ?
C1 B1 B9 B11 61.0(5) . . . . ?
C1 B2 B3 B4 33.7(4) . . . . ?
C1 B2 B3 B6 96.9(5) . . . . ?
C1 B2 B3 B10 134.9(5) . . . . ?
C1 B2 B9 B1 41.0(3) . . . . ?
C1 B2 B9 B8 1.8(5) . . . . ?
C1 B2 B9 B10 -97.9(4) . . . . ?
C1 B2 B9 B11 -61.0(5) . . . . ?
C1 B2 B10 B3 -38.7(4) . . . . ?
C1 B2 B10 B6 -0.7(5) . . . . ?
C1 B2 B10 B9 100.8(4) . . . . ?
C1 B2 B10 B11 62.9(5) . . . . ?
C1 B3 B4 B5 33.3(4) . . . . ?
C1 B3 B4 B6 133.8(4) . . . . ?
C1 B3 B4 B7 96.4(4) . . . . ?
C1 B3 B6 B4 -40.0(4) . . . . ?
C1 B3 B6 B7 -1.7(6) . . . . ?
C1 B3 B6 B10 98.7(4) . . . . ?
C1 B3 B6 B11 61.7(6) . . . . ?
C1 B3 B10 B2 38.5(4) . . . . ?
C1 B3 B10 B6 -99.0(5) . . . . ?
C1 B3 B10 B9 2.5(6) . . . . ?
C1 B3 B10 B11 -61.6(5) . . . . ?
C1 B4 B5 B1 33.4(4) . . . . ?
C1 B4 B5 B7 134.4(5) . . . . ?
C1 B4 B5 B8 98.1(4) . . . . ?
C1 B4 B6 B3 39.6(4) . . . . ?
C1 B4 B6 B7 -97.9(4) . . . . ?
C1 B4 B6 B10 2.7(6) . . . . ?
C1 B4 B6 B11 -60.6(6) . . . . ?
C1 B4 B7 B5 -38.5(4) . . . . ?
C1 B4 B7 B6 98.9(5) . . . . ?
C1 B4 B7 B8 -2.5(6) . . . . ?
C1 B4 B7 B11 61.4(5) . . . . ?
C1 B5 B7 B4 39.4(4) . . . . ?
C1 B5 B7 B6 1.4(5) . . . . ?
C1 B5 B7 B8 -100.5(4) . . . . ?
C1 B5 B7 B11 -62.3(5) . . . . ?
C1 B5 B8 B1 -41.7(3) . . . . ?
C1 B5 B8 B7 98.2(4) . . . . ?
C1 B5 B8 B9 -2.6(5) . . . . ?
C1 B5 B8 B11 60.7(5) . . . . ?
C2 N1 C3 C4 165.7(6) . . . . ?
C2 N1 C6 C5 171.5(5) . . . . ?
C2 C1 B1 Ir1 -2.8(5) . . . . ?
C2 C1 B1 B2 107.2(4) . . . . ?
C2 C1 B1 B5 -112.1(4) . . . . ?
C2 C1 B1 B8 -152.3(4) . . . . ?
C2 C1 B1 B9 146.3(4) . . . . ?
C2 C1 B2 B1 -99.6(4) . . . . ?
C2 C1 B2 B3 117.0(5) . . . . ?
C2 C1 B2 B9 -140.5(4) . . . . ?
C2 C1 B2 B10 155.9(4) . . . . ?
C2 C1 B3 B2 -101.3(5) . . . . ?
C2 C1 B3 B4 116.5(5) . . . . ?
C2 C1 B3 B6 156.8(4) . . . . ?
C2 C1 B3 B10 -140.7(5) . . . . ?
C2 C1 B4 B3 -112.5(5) . . . . ?
C2 C1 B4 B5 106.0(5) . . . . ?
C2 C1 B4 B6 -152.7(5) . . . . ?
C2 C1 B4 B7 145.7(5) . . . . ?
C2 C1 B5 B1 97.4(4) . . . . ?
C2 C1 B5 B4 -118.6(5) . . . . ?
C2 C1 B5 B7 -158.3(4) . . . . ?
C2 C1 B5 B8 138.8(4) . . . . ?
C3 N1 C2 O1 -179.9(5) . . . . ?
C3 N1 C2 C1 -1.3(9) . . . . ?
C3 N1 C6 C5 -7.8(6) . . . . ?
C3 C4 C5 C6 -37.4(7) . . . . ?
C4 C5 C6 N1 27.5(6) . . . . ?
C6 N1 C2 O1 0.9(7) . . . . ?
C6 N1 C2 C1 179.5(5) . . . . ?
C6 N1 C3 C4 -15.0(7) . . . . ?
C7 Ir1 O1 C2 100.5(4) . . . . ?
C7 Ir1 N2 C17 -26(2) . . . . ?
C7 Ir1 C8 C9 -119.1(5) . . . . ?
C7 Ir1 C8 C13 116.0(7) . . . . ?
C7 Ir1 C9 C8 37.3(3) . . . . ?
C7 Ir1 C9 C10 -83.5(4) . . . . ?
C7 Ir1 C9 C14 163.2(7) . . . . ?
C7 Ir1 C10 C9 75.9(3) . . . . ?
C7 Ir1 C10 C11 -36.4(3) . . . . ?
C7 Ir1 C10 C15 -159.1(7) . . . . ?
C7 Ir1 C11 C10 118.9(4) . . . . ?
C7 Ir1 C11 C16 -122.2(7) . . . . ?
C7 Ir1 B1 C1 -88.7(4) . . . . ?
C7 Ir1 B1 B2 -151.1(3) . . . . ?
C7 Ir1 B1 B5 -26.5(4) . . . . ?
C7 Ir1 B1 B8 46.2(5) . . . . ?
C7 Ir1 B1 B9 137.3(5) . . . . ?
C7 C8 C9 Ir1 -57.5(4) . . . . ?
C7 C8 C9 C10 -2.7(6) . . . . ?
C7 C8 C9 C14 -179.9(6) . . . . ?
C8 Ir1 O1 C2 138.5(4) . . . . ?
C8 Ir1 N2 C17 -42(2) . . . . ?
C8 Ir1 C7 C11 116.3(4) . . . . ?
C8 Ir1 C7 C12 -121.8(7) . . . . ?
C8 Ir1 C9 C10 -120.8(5) . . . . ?
C8 Ir1 C9 C14 125.9(8) . . . . ?
C8 Ir1 C10 C9 33.8(3) . . . . ?
C8 Ir1 C10 C11 -78.5(3) . . . . ?
C8 Ir1 C10 C15 158.8(7) . . . . ?
C8 Ir1 C11 C7 -38.1(3) . . . . ?
C8 Ir1 C11 C10 80.8(3) . . . . ?
C8 Ir1 C11 C16 -160.3(7) . . . . ?
C8 Ir1 B1 C1 -78.0(5) . . . . ?
C8 Ir1 B1 B2 -140.4(4) . . . . ?
C8 Ir1 B1 B5 -15.9(6) . . . . ?
C8 Ir1 B1 B8 56.8(7) . . . . ?
C8 Ir1 B1 B9 147.9(5) . . . . ?
C8 C7 C11 Ir1 66.8(4) . . . . ?
C8 C7 C11 C10 7.1(6) . . . . ?
C8 C7 C11 C16 -166.2(5) . . . . ?
C8 C9 C10 Ir1 -59.1(4) . . . . ?
C8 C9 C10 C11 6.9(6) . . . . ?
C8 C9 C10 C15 175.0(5) . . . . ?
C9 Ir1 O1 C2 162.5(4) . . . . ?
C9 Ir1 N2 C17 -15(2) . . . . ?
C9 Ir1 C7 C8 -35.1(3) . . . . ?
C9 Ir1 C7 C11 81.2(3) . . . . ?
C9 Ir1 C7 C12 -156.9(7) . . . . ?
C9 Ir1 C8 C7 119.1(5) . . . . ?
C9 Ir1 C8 C13 -124.9(8) . . . . ?
C9 Ir1 C10 C11 -112.3(4) . . . . ?
C9 Ir1 C10 C15 124.9(8) . . . . ?
C9 Ir1 C11 C7 -78.1(3) . . . . ?
C9 Ir1 C11 C10 40.7(3) . . . . ?
C9 Ir1 C11 C16 159.7(7) . . . . ?
C9 Ir1 B1 C1 -164.0(4) . . . . ?
C9 Ir1 B1 B2 133.6(5) . . . . ?
C9 Ir1 B1 B5 -101.8(5) . . . . ?
C9 Ir1 B1 B8 -29.1(8) . . . . ?
C9 Ir1 B1 B9 62.0(8) . . . . ?
C9 C10 C11 Ir1 -69.2(3) . . . . ?
C9 C10 C11 C7 -8.5(6) . . . . ?
C9 C10 C11 C16 164.9(5) . . . . ?
C10 Ir1 O1 C2 133.4(6) . . . . ?
C10 Ir1 N2 C17 23(2) . . . . ?
C10 Ir1 C7 C8 -78.8(3) . . . . ?
C10 Ir1 C7 C11 37.6(3) . . . . ?
C10 Ir1 C7 C12 159.4(7) . . . . ?
C10 Ir1 C8 C7 82.0(3) . . . . ?
C10 Ir1 C8 C9 -37.1(3) . . . . ?
C10 Ir1 C8 C13 -162.0(7) . . . . ?
C10 Ir1 C9 C8 120.8(5) . . . . ?
C10 Ir1 C9 C14 -113.3(7) . . . . ?
C10 Ir1 C11 C7 -118.9(4) . . . . ?
C10 Ir1 C11 C16 118.9(7) . . . . ?
C10 Ir1 B1 C1 -161.3(3) . . . . ?
C10 Ir1 B1 B2 136.3(3) . . . . ?
C10 Ir1 B1 B5 -99.1(4) . . . . ?
C10 Ir1 B1 B8 -26.4(6) . . . . ?
C10 Ir1 B1 B9 64.7(6) . . . . ?
C11 Ir1 O1 C2 79.3(4) . . . . ?
C11 Ir1 N2 C17 39(2) . . . . ?
C11 Ir1 C7 C8 -116.3(4) . . . . ?
C11 Ir1 C7 C12 121.8(7) . . . . ?
C11 Ir1 C8 C7 38.1(3) . . . . ?
C11 Ir1 C8 C9 -81.0(4) . . . . ?
C11 Ir1 C8 C13 154.1(7) . . . . ?
C11 Ir1 C9 C8 80.0(4) . . . . ?
C11 Ir1 C9 C10 -40.8(3) . . . . ?
C11 Ir1 C9 C14 -154.1(7) . . . . ?
C11 Ir1 C10 C9 112.3(4) . . . . ?
C11 Ir1 C10 C15 -122.8(8) . . . . ?
C11 Ir1 B1 C1 -124.7(3) . . . . ?
C11 Ir1 B1 B2 172.9(3) . . . . ?
C11 Ir1 B1 B5 -62.6(4) . . . . ?
C11 Ir1 B1 B8 10.1(5) . . . . ?
C11 Ir1 B1 B9 101.2(5) . . . . ?
C11 C7 C8 Ir1 -64.0(4) . . . . ?
C11 C7 C8 C9 -2.7(6) . . . . ?
C11 C7 C8 C13 177.2(5) . . . . ?
C12 C7 C8 Ir1 127.3(6) . . . . ?
C12 C7 C8 C9 -171.4(5) . . . . ?
C12 C7 C8 C13 8.5(9) . . . . ?
C12 C7 C11 Ir1 -124.9(6) . . . . ?
C12 C7 C11 C10 175.4(5) . . . . ?
C12 C7 C11 C16 2.2(9) . . . . ?
C13 C8 C9 Ir1 122.6(6) . . . . ?
C13 C8 C9 C10 177.5(5) . . . . ?
C13 C8 C9 C14 0.2(10) . . . . ?
C14 C9 C10 Ir1 118.3(6) . . . . ?
C14 C9 C10 C11 -175.7(5) . . . . ?
C14 C9 C10 C15 -7.6(9) . . . . ?
C15 C10 C11 Ir1 122.9(6) . . . . ?
C15 C10 C11 C7 -176.4(5) . . . . ?
C15 C10 C11 C16 -3.0(9) . . . . ?
B1 Ir1 O1 C2 -12.8(4) . . . . ?
B1 Ir1 N2 C17 141(2) . . . . ?
B1 Ir1 C7 C8 171.7(3) . . . . ?
B1 Ir1 C7 C11 -72.0(3) . . . . ?
B1 Ir1 C7 C12 49.9(7) . . . . ?
B1 Ir1 C8 C7 -16.0(6) . . . . ?
B1 Ir1 C8 C9 -135.1(4) . . . . ?
B1 Ir1 C8 C13 100.0(7) . . . . ?
B1 Ir1 C9 C8 124.6(5) . . . . ?
B1 Ir1 C9 C10 3.8(7) . . . . ?
B1 Ir1 C9 C14 -109.5(7) . . . . ?
B1 Ir1 C10 C9 -178.3(3) . . . . ?
B1 Ir1 C10 C11 69.5(4) . . . . ?
B1 Ir1 C10 C15 -53.3(7) . . . . ?
B1 Ir1 C11 C7 118.8(3) . . . . ?
B1 Ir1 C11 C10 -122.3(3) . . . . ?
B1 Ir1 C11 C16 -3.4(6) . . . . ?
B1 C1 C2 O1 -6.9(6) . . . . ?
B1 C1 C2 N1 174.4(5) . . . . ?
B1 C1 B2 B3 -143.5(4) . . . . ?
B1 C1 B2 B9 -41.0(3) . . . . ?
B1 C1 B2 B10 -104.5(4) . . . . ?
B1 C1 B3 B2 35.6(4) . . . . ?
B1 C1 B3 B4 -106.5(4) . . . . ?
B1 C1 B3 B6 -66.2(5) . . . . ?
B1 C1 B3 B10 -3.7(6) . . . . ?
B1 C1 B4 B3 106.4(4) . . . . ?
B1 C1 B4 B5 -35.0(4) . . . . ?
B1 C1 B4 B6 66.2(5) . . . . ?
B1 C1 B4 B7 4.6(6) . . . . ?
B1 C1 B5 B4 144.0(4) . . . . ?
B1 C1 B5 B7 104.4(4) . . . . ?
B1 C1 B5 B8 41.4(3) . . . . ?
B1 B2 B3 C1 -33.4(4) . . . . ?
B1 B2 B3 B4 0.3(5) . . . . ?
B1 B2 B3 B6 63.5(5) . . . . ?
B1 B2 B3 B10 101.5(5) . . . . ?
B1 B2 B9 B8 -39.2(3) . . . . ?
B1 B2 B9 B10 -138.9(4) . . . . ?
B1 B2 B9 B11 -102.0(4) . . . . ?
B1 B2 B10 B3 -102.1(4) . . . . ?
B1 B2 B10 B6 -64.0(5) . . . . ?
B1 B2 B10 B9 37.4(4) . . . . ?
B1 B2 B10 B11 -0.4(5) . . . . ?
B1 B5 B7 B4 103.4(5) . . . . ?
B1 B5 B7 B6 65.4(5) . . . . ?
B1 B5 B7 B8 -36.5(4) . . . . ?
B1 B5 B7 B11 1.7(6) . . . . ?
B1 B5 B8 B7 139.9(5) . . . . ?
B1 B5 B8 B9 39.1(4) . . . . ?
B1 B5 B8 B11 102.3(4) . . . . ?
B1 B8 B9 B2 39.5(3) . . . . ?
B1 B8 B9 B10 102.6(4) . . . . ?
B1 B8 B9 B11 139.0(4) . . . . ?
B1 B8 B11 B6 64.5(5) . . . . ?
B1 B8 B11 B7 101.1(4) . . . . ?
B1 B8 B11 B9 -36.9(4) . . . . ?
B1 B8 B11 B10 0.7(6) . . . . ?
B1 B9 B10 B2 -37.4(4) . . . . ?
B1 B9 B10 B3 -0.7(6) . . . . ?
B1 B9 B10 B6 63.1(5) . . . . ?
B1 B9 B10 B11 100.3(5) . . . . ?
B1 B9 B11 B6 -64.4(6) . . . . ?
B1 B9 B11 B7 -1.1(6) . . . . ?
B1 B9 B11 B8 36.8(4) . . . . ?
B1 B9 B11 B10 -101.6(4) . . . . ?
B2 C1 C2 O1 60.3(6) . . . . ?
B2 C1 C2 N1 -118.3(5) . . . . ?
B2 C1 B1 Ir1 -109.9(4) . . . . ?
B2 C1 B1 B5 140.7(4) . . . . ?
B2 C1 B1 B8 100.5(4) . . . . ?
B2 C1 B1 B9 39.2(4) . . . . ?
B2 C1 B3 B4 -142.1(4) . . . . ?
B2 C1 B3 B6 -101.9(4) . . . . ?
B2 C1 B3 B10 -39.4(4) . . . . ?
B2 C1 B4 B3 36.9(4) . . . . ?
B2 C1 B4 B5 -104.6(4) . . . . ?
B2 C1 B4 B6 -3.4(6) . . . . ?
B2 C1 B4 B7 -64.9(6) . . . . ?
B2 C1 B5 B1 -37.5(4) . . . . ?
B2 C1 B5 B4 106.5(4) . . . . ?
B2 C1 B5 B7 66.9(5) . . . . ?
B2 C1 B5 B8 3.9(5) . . . . ?
B2 B1 B5 C1 33.3(3) . . . . ?
B2 B1 B5 B4 0.6(5) . . . . ?
B2 B1 B5 B7 -63.4(5) . . . . ?
B2 B1 B5 B8 -99.8(4) . . . . ?
B2 B1 B8 B5 97.9(4) . . . . ?
B2 B1 B8 B7 61.8(5) . . . . ?
B2 B1 B8 B9 -37.9(4) . . . . ?
B2 B1 B8 B11 -0.9(5) . . . . ?
B2 B1 B9 B8 136.1(4) . . . . ?
B2 B1 B9 B10 37.0(4) . . . . ?
B2 B1 B9 B11 99.4(4) . . . . ?
B2 B3 B4 C1 -33.2(4) . . . . ?
B2 B3 B4 B5 0.1(5) . . . . ?
B2 B3 B4 B6 100.6(4) . . . . ?
B2 B3 B4 B7 63.1(5) . . . . ?
B2 B3 B6 B4 -100.8(5) . . . . ?
B2 B3 B6 B7 -62.6(6) . . . . ?
B2 B3 B6 B10 37.9(4) . . . . ?
B2 B3 B6 B11 0.9(6) . . . . ?
B2 B3 B10 B6 -137.5(5) . . . . ?
B2 B3 B10 B9 -36.0(4) . . . . ?
B2 B3 B10 B11 -100.2(5) . . . . ?
B2 B9 B10 B3 36.8(4) . . . . ?
B2 B9 B10 B6 100.5(5) . . . . ?
B2 B9 B10 B11 137.8(5) . . . . ?
B2 B9 B11 B6 -0.2(6) . . . . ?
B2 B9 B11 B7 63.1(5) . . . . ?
B2 B9 B11 B8 101.0(4) . . . . ?
B2 B9 B11 B10 -37.4(4) . . . . ?
B2 B10 B11 B6 -101.5(5) . . . . ?
B2 B10 B11 B7 -64.5(5) . . . . ?
B2 B10 B11 B8 -0.2(6) . . . . ?
B2 B10 B11 B9 37.2(4) . . . . ?
B3 C1 C2 O1 132.5(5) . . . . ?
B3 C1 C2 N1 -46.2(7) . . . . ?
B3 C1 B1 Ir1 -145.8(4) . . . . ?
B3 C1 B1 B2 -35.9(4) . . . . ?
B3 C1 B1 B5 104.8(5) . . . . ?
B3 C1 B1 B8 64.6(5) . . . . ?
B3 C1 B1 B9 3.3(5) . . . . ?
B3 C1 B2 B1 143.5(4) . . . . ?
B3 C1 B2 B9 102.5(4) . . . . ?
B3 C1 B2 B10 38.9(4) . . . . ?
B3 C1 B4 B5 -141.4(4) . . . . ?
B3 C1 B4 B6 -40.2(4) . . . . ?
B3 C1 B4 B7 -101.8(5) . . . . ?
B3 C1 B5 B1 -107.0(4) . . . . ?
B3 C1 B5 B4 37.0(4) . . . . ?
B3 C1 B5 B7 -2.7(5) . . . . ?
B3 C1 B5 B8 -65.6(5) . . . . ?
B3 B2 B9 B1 102.7(4) . . . . ?
B3 B2 B9 B8 63.6(5) . . . . ?
B3 B2 B9 B10 -36.2(4) . . . . ?
B3 B2 B9 B11 0.8(6) . . . . ?
B3 B2 B10 B6 38.0(4) . . . . ?
B3 B2 B10 B9 139.5(5) . . . . ?
B3 B2 B10 B11 101.6(5) . . . . ?
B3 B4 B5 C1 -33.8(4) . . . . ?
B3 B4 B5 B1 -0.4(5) . . . . ?
B3 B4 B5 B7 100.6(5) . . . . ?
B3 B4 B5 B8 64.3(5) . . . . ?
B3 B4 B6 B7 -137.6(4) . . . . ?
B3 B4 B6 B10 -36.9(4) . . . . ?
B3 B4 B6 B11 -100.2(5) . . . . ?
B3 B4 B7 B5 -99.7(4) . . . . ?
B3 B4 B7 B6 37.7(4) . . . . ?
B3 B4 B7 B8 -63.7(5) . . . . ?
B3 B4 B7 B11 0.2(5) . . . . ?
B3 B6 B7 B4 -38.0(4) . . . . ?
B3 B6 B7 B5 0.2(6) . . . . ?
B3 B6 B7 B8 63.4(6) . . . . ?
B3 B6 B7 B11 100.4(5) . . . . ?
B3 B6 B10 B2 -38.4(4) . . . . ?
B3 B6 B10 B9 -101.0(4) . . . . ?
B3 B6 B10 B11 -138.4(5) . . . . ?
B3 B6 B11 B7 -101.3(5) . . . . ?
B3 B6 B11 B8 -64.2(6) . . . . ?
B3 B6 B11 B9 -0.4(6) . . . . ?
B3 B6 B11 B10 37.1(4) . . . . ?
B3 B10 B11 B6 -37.3(4) . . . . ?
B3 B10 B11 B7 -0.2(5) . . . . ?
B3 B10 B11 B8 64.1(5) . . . . ?
B3 B10 B11 B9 101.4(4) . . . . ?
B4 C1 C2 O1 -150.1(5) . . . . ?
B4 C1 C2 N1 31.3(8) . . . . ?
B4 C1 B1 Ir1 144.8(4) . . . . ?
B4 C1 B1 B2 -105.3(5) . . . . ?
B4 C1 B1 B5 35.5(4) . . . . ?
B4 C1 B1 B8 -4.7(5) . . . . ?
B4 C1 B1 B9 -66.1(5) . . . . ?
B4 C1 B2 B1 107.1(4) . . . . ?
B4 C1 B2 B3 -36.4(4) . . . . ?
B4 C1 B2 B9 66.1(5) . . . . ?
B4 C1 B2 B10 2.5(5) . . . . ?
B4 C1 B3 B2 142.1(4) . . . . ?
B4 C1 B3 B6 40.3(4) . . . . ?
B4 C1 B3 B10 102.8(5) . . . . ?
B4 C1 B5 B1 -144.0(4) . . . . ?
B4 C1 B5 B7 -39.6(4) . . . . ?
B4 C1 B5 B8 -102.6(4) . . . . ?
B4 B3 B6 B7 38.3(4) . . . . ?
B4 B3 B6 B10 138.7(5) . . . . ?
B4 B3 B6 B11 101.7(5) . . . . ?
B4 B3 B10 B2 100.5(4) . . . . ?
B4 B3 B10 B6 -37.0(4) . . . . ?
B4 B3 B10 B9 64.5(5) . . . . ?
B4 B3 B10 B11 0.4(5) . . . . ?
B4 B5 B7 B6 -38.0(4) . . . . ?
B4 B5 B7 B8 -139.9(5) . . . . ?
B4 B5 B7 B11 -101.7(5) . . . . ?
B4 B5 B8 B1 -104.0(5) . . . . ?
B4 B5 B8 B7 35.9(4) . . . . ?
B4 B5 B8 B9 -64.9(5) . . . . ?
B4 B5 B8 B11 -1.7(6) . . . . ?
B4 B6 B7 B5 38.2(4) . . . . ?
B4 B6 B7 B8 101.5(5) . . . . ?
B4 B6 B7 B11 138.4(4) . . . . ?
B4 B6 B10 B2 -1.3(6) . . . . ?
B4 B6 B10 B3 37.1(4) . . . . ?
B4 B6 B10 B9 -63.9(5) . . . . ?
B4 B6 B10 B11 -101.3(5) . . . . ?
B4 B6 B11 B7 -37.6(4) . . . . ?
B4 B6 B11 B8 -0.5(6) . . . . ?
B4 B6 B11 B9 63.3(6) . . . . ?
B4 B6 B11 B10 100.7(5) . . . . ?
B4 B7 B8 B1 -0.3(6) . . . . ?
B4 B7 B8 B5 -36.3(5) . . . . ?
B4 B7 B8 B9 63.3(6) . . . . ?
B4 B7 B8 B11 100.8(5) . . . . ?
B4 B7 B11 B6 37.3(4) . . . . ?
B4 B7 B11 B8 -101.8(4) . . . . ?
B4 B7 B11 B9 -64.2(5) . . . . ?
B4 B7 B11 B10 0.0(6) . . . . ?
B5 C1 C2 O1 -74.4(6) . . . . ?
B5 C1 C2 N1 106.9(6) . . . . ?
B5 C1 B1 Ir1 109.3(4) . . . . ?
B5 C1 B1 B2 -140.7(4) . . . . ?
B5 C1 B1 B8 -40.2(4) . . . . ?
B5 C1 B1 B9 -101.6(4) . . . . ?
B5 C1 B2 B1 37.4(4) . . . . ?
B5 C1 B2 B3 -106.1(4) . . . . ?
B5 C1 B2 B9 -3.6(5) . . . . ?
B5 C1 B2 B10 -67.2(5) . . . . ?
B5 C1 B3 B2 104.6(4) . . . . ?
B5 C1 B3 B4 -37.5(4) . . . . ?
B5 C1 B3 B6 2.8(6) . . . . ?
B5 C1 B3 B10 65.3(5) . . . . ?
B5 C1 B4 B3 141.4(4) . . . . ?
B5 C1 B4 B6 101.2(5) . . . . ?
B5 C1 B4 B7 39.7(4) . . . . ?
B5 B1 B2 C1 -33.2(3) . . . . ?
B5 B1 B2 B3 -0.5(5) . . . . ?
B5 B1 B2 B9 100.4(4) . . . . ?
B5 B1 B2 B10 62.8(5) . . . . ?
B5 B1 B8 B7 -36.1(4) . . . . ?
B5 B1 B8 B9 -135.8(4) . . . . ?
B5 B1 B8 B11 -98.8(4) . . . . ?
B5 B1 B9 B2 -97.3(4) . . . . ?
B5 B1 B9 B8 38.8(4) . . . . ?
B5 B1 B9 B10 -60.3(5) . . . . ?
B5 B1 B9 B11 2.1(5) . . . . ?
B5 B4 B6 B3 99.7(4) . . . . ?
B5 B4 B6 B7 -37.9(4) . . . . ?
B5 B4 B6 B10 62.8(6) . . . . ?
B5 B4 B6 B11 -0.5(6) . . . . ?
B5 B4 B7 B6 137.4(5) . . . . ?
B5 B4 B7 B8 36.0(4) . . . . ?
B5 B4 B7 B11 99.9(5) . . . . ?
B5 B7 B8 B1 36.0(4) . . . . ?
B5 B7 B8 B9 99.6(4) . . . . ?
B5 B7 B8 B11 137.1(5) . . . . ?
B5 B7 B11 B6 101.1(5) . . . . ?
B5 B7 B11 B8 -38.0(4) . . . . ?
B5 B7 B11 B9 -0.4(6) . . . . ?
B5 B7 B11 B10 63.8(5) . . . . ?
B5 B8 B9 B1 -39.0(3) . . . . ?
B5 B8 B9 B2 0.5(5) . . . . ?
B5 B8 B9 B10 63.6(5) . . . . ?
B5 B8 B9 B11 100.0(4) . . . . ?
B5 B8 B11 B6 1.3(6) . . . . ?
B5 B8 B11 B7 38.0(4) . . . . ?
B5 B8 B11 B9 -100.1(4) . . . . ?
B5 B8 B11 B10 -62.5(5) . . . . ?
B6 B3 B4 C1 -133.8(4) . . . . ?
B6 B3 B4 B5 -100.5(5) . . . . ?
B6 B3 B4 B7 -37.4(4) . . . . ?
B6 B3 B10 B2 137.5(5) . . . . ?
B6 B3 B10 B9 101.5(5) . . . . ?
B6 B3 B10 B11 37.4(4) . . . . ?
B6 B4 B5 C1 -96.8(5) . . . . ?
B6 B4 B5 B1 -63.4(5) . . . . ?
B6 B4 B5 B7 37.6(4) . . . . ?
B6 B4 B5 B8 1.4(6) . . . . ?
B6 B4 B7 B5 -137.4(5) . . . . ?
B6 B4 B7 B8 -101.4(5) . . . . ?
B6 B4 B7 B11 -37.5(4) . . . . ?
B6 B7 B8 B1 -64.0(5) . . . . ?
B6 B7 B8 B5 -100.1(5) . . . . ?
B6 B7 B8 B9 -0.5(6) . . . . ?
B6 B7 B8 B11 37.0(4) . . . . ?
B6 B7 B11 B8 -139.1(4) . . . . ?
B6 B7 B11 B9 -101.4(5) . . . . ?
B6 B7 B11 B10 -37.2(4) . . . . ?
B6 B10 B11 B7 37.0(4) . . . . ?
B6 B10 B11 B8 101.4(5) . . . . ?
B6 B10 B11 B9 138.7(4) . . . . ?
B7 B4 B5 C1 -134.4(5) . . . . ?
B7 B4 B5 B1 -101.0(5) . . . . ?
B7 B4 B5 B8 -36.2(4) . . . . ?
B7 B4 B6 B3 137.6(4) . . . . ?
B7 B4 B6 B10 100.7(5) . . . . ?
B7 B4 B6 B11 37.3(4) . . . . ?
B7 B5 B8 B1 -139.9(5) . . . . ?
B7 B5 B8 B9 -100.8(4) . . . . ?
B7 B5 B8 B11 -37.6(4) . . . . ?
B7 B6 B10 B2 62.8(5) . . . . ?
B7 B6 B10 B3 101.2(5) . . . . ?
B7 B6 B10 B9 0.2(6) . . . . ?
B7 B6 B10 B11 -37.2(4) . . . . ?
B7 B6 B11 B8 37.1(4) . . . . ?
B7 B6 B11 B9 100.9(5) . . . . ?
B7 B6 B11 B10 138.3(4) . . . . ?
B7 B8 B9 B1 -102.0(4) . . . . ?
B7 B8 B9 B2 -62.5(5) . . . . ?
B7 B8 B9 B10 0.6(5) . . . . ?
B7 B8 B9 B11 37.0(4) . . . . ?
B7 B8 B11 B6 -36.6(4) . . . . ?
B7 B8 B11 B9 -138.1(4) . . . . ?
B7 B8 B11 B10 -100.4(5) . . . . ?
B8 B1 B2 C1 -95.2(4) . . . . ?
B8 B1 B2 B3 -62.5(5) . . . . ?
B8 B1 B2 B9 38.5(4) . . . . ?
B8 B1 B2 B10 0.8(5) . . . . ?
B8 B1 B5 C1 133.1(4) . . . . ?
B8 B1 B5 B4 100.4(5) . . . . ?
B8 B1 B5 B7 36.4(4) . . . . ?
B8 B1 B9 B2 -136.1(4) . . . . ?
B8 B1 B9 B10 -99.1(4) . . . . ?
B8 B1 B9 B11 -36.6(4) . . . . ?
B8 B5 B7 B4 139.9(5) . . . . ?
B8 B5 B7 B6 101.9(5) . . . . ?
B8 B5 B7 B11 38.2(4) . . . . ?
B8 B7 B11 B6 139.1(4) . . . . ?
B8 B7 B11 B9 37.6(4) . . . . ?
B8 B7 B11 B10 101.8(4) . . . . ?
B8 B9 B10 B2 -101.0(4) . . . . ?
B8 B9 B10 B3 -64.2(5) . . . . ?
B8 B9 B10 B6 -0.5(5) . . . . ?
B8 B9 B10 B11 36.8(4) . . . . ?
B8 B9 B11 B6 -101.2(5) . . . . ?
B8 B9 B11 B7 -38.0(4) . . . . ?
B8 B9 B11 B10 -138.4(4) . . . . ?
B9 B1 B2 C1 -133.7(4) . . . . ?
B9 B1 B2 B3 -101.0(4) . . . . ?
B9 B1 B2 B10 -37.6(4) . . . . ?
B9 B1 B5 C1 94.3(4) . . . . ?
B9 B1 B5 B4 61.5(5) . . . . ?
B9 B1 B5 B7 -2.4(5) . . . . ?
B9 B1 B5 B8 -38.8(4) . . . . ?
B9 B1 B8 B5 135.8(4) . . . . ?
B9 B1 B8 B7 99.8(5) . . . . ?
B9 B1 B8 B11 37.0(4) . . . . ?
B9 B2 B3 C1 -98.0(4) . . . . ?
B9 B2 B3 B4 -64.3(5) . . . . ?
B9 B2 B3 B6 -1.0(6) . . . . ?
B9 B2 B3 B10 36.9(4) . . . . ?
B9 B2 B10 B3 -139.5(5) . . . . ?
B9 B2 B10 B6 -101.4(5) . . . . ?
B9 B2 B10 B11 -37.8(4) . . . . ?
B9 B8 B11 B6 101.4(5) . . . . ?
B9 B8 B11 B7 138.1(4) . . . . ?
B9 B8 B11 B10 37.6(4) . . . . ?
B9 B10 B11 B6 -138.7(4) . . . . ?
B9 B10 B11 B7 -101.7(5) . . . . ?
B9 B10 B11 B8 -37.3(4) . . . . ?
B10 B2 B3 C1 -134.9(5) . . . . ?
B10 B2 B3 B4 -101.2(5) . . . . ?
B10 B2 B3 B6 -38.0(4) . . . . ?
B10 B2 B9 B1 138.9(4) . . . . ?
B10 B2 B9 B8 99.7(4) . . . . ?
B10 B2 B9 B11 36.9(4) . . . . ?
B10 B3 B4 C1 -96.7(4) . . . . ?
B10 B3 B4 B5 -63.4(5) . . . . ?
B10 B3 B4 B6 37.1(4) . . . . ?
B10 B3 B4 B7 -0.3(5) . . . . ?
B10 B3 B6 B4 -138.7(5) . . . . ?
B10 B3 B6 B7 -100.4(5) . . . . ?
B10 B3 B6 B11 -37.0(4) . . . . ?
B10 B6 B7 B4 -101.3(4) . . . . ?
B10 B6 B7 B5 -63.1(5) . . . . ?
B10 B6 B7 B8 0.2(6) . . . . ?
B10 B6 B7 B11 37.1(4) . . . . ?
B10 B6 B11 B7 -138.3(4) . . . . ?
B10 B6 B11 B8 -101.2(5) . . . . ?
B10 B6 B11 B9 -37.4(4) . . . . ?
B10 B9 B11 B6 37.2(4) . . . . ?
B10 B9 B11 B7 100.5(5) . . . . ?
B10 B9 B11 B8 138.4(4) . . . . ?
B11 B6 B7 B4 -138.4(4) . . . . ?
B11 B6 B7 B5 -100.2(4) . . . . ?
B11 B6 B7 B8 -36.9(4) . . . . ?
B11 B6 B10 B2 100.0(5) . . . . ?
B11 B6 B10 B3 138.4(5) . . . . ?
B11 B6 B10 B9 37.4(4) . . . . ?
B11 B7 B8 B1 -101.0(5) . . . . ?
B11 B7 B8 B5 -137.1(5) . . . . ?
B11 B7 B8 B9 -37.5(4) . . . . ?
B11 B8 B9 B1 -139.0(4) . . . . ?
B11 B8 B9 B2 -99.5(4) . . . . ?
B11 B8 B9 B10 -36.4(4) . . . . ?
B11 B9 B10 B2 -137.8(5) . . . . ?
B11 B9 B10 B3 -101.0(5) . . . . ?
B11 B9 B10 B6 -37.3(4) . . . . ?

####################################################################### 
# 
# 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_160531_yjs_0140
_database_code_depnum_ccdc_archive 'CCDC 1512467'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-05-31
_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         'C20 H29 B11 N O, C24 H20 P'
_chemical_formula_sum            'C44 H49 B11 N O P'
_chemical_formula_weight         757.72
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 b1 p1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.3495(6)
_cell_length_b                   18.1075(9)
_cell_length_c                   25.4205(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.671(5)
_cell_angle_gamma                90.00
_cell_volume                     4289.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4754
_cell_measurement_theta_min      3.2097
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95780
_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    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.38
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8527
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0690895000
_diffrn_orient_matrix_UB_12      0.0043775000
_diffrn_orient_matrix_UB_13      0.0092096000
_diffrn_orient_matrix_UB_21      0.0265544000
_diffrn_orient_matrix_UB_22      0.0288243000
_diffrn_orient_matrix_UB_23      0.0169782000
_diffrn_orient_matrix_UB_31      -0.0177522000
_diffrn_orient_matrix_UB_32      0.0261555000
_diffrn_orient_matrix_UB_33      -0.0202714000
_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                3426
_reflns_number_total             3927
_reflns_odcompleteness_completeness 99.67
_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         0.166
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         3927
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0479P)²+0.9652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0978
_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) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
2.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8A), B9(H9), B10(H10A),
 B11(H11A)
;
_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
O1 O 0.5834(3) 0.83977(13) 0.51536(9) 0.0525(6) Uani 1 d . . .
N1 N 0.6881(3) 0.80162(14) 0.44471(11) 0.0478(7) Uani 1 d . . .
C1 C 0.6760(3) 0.93700(16) 0.46603(11) 0.0381(7) Uani 1 d . . .
C2 C 0.6472(3) 0.85575(17) 0.47663(12) 0.0390(7) Uani 1 d . . .
C3 C 0.7785(7) 0.8022(2) 0.40107(19) 0.0875(16) Uani 1 d . . .
H3A H 0.8691 0.8264 0.4112 0.105 Uiso 1 calc . . R
H3B H 0.7315 0.8280 0.3710 0.105 Uiso 1 calc . . R
C4 C 0.8014(8) 0.7243(2) 0.3882(2) 0.110(2) Uani 1 d . . .
H4A H 0.7973 0.7177 0.3503 0.132 Uiso 1 calc . . R
H4B H 0.8950 0.7083 0.4033 0.132 Uiso 1 calc . . R
C5 C 0.6888(6) 0.6810(2) 0.41025(19) 0.0776(13) Uani 1 d . . .
H5A H 0.7246 0.6327 0.4216 0.093 Uiso 1 calc . . R
H5B H 0.6076 0.6744 0.3844 0.093 Uiso 1 calc . . R
C6 C 0.6471(5) 0.72545(18) 0.45651(16) 0.0610(10) Uani 1 d . . .
H6A H 0.5447 0.7220 0.4599 0.073 Uiso 1 calc . . R
H6B H 0.6980 0.7084 0.4890 0.073 Uiso 1 calc . . R
C7 C 0.8768(3) 0.94395(16) 0.55960(11) 0.0341(7) Uani 1 d . . .
C8 C 0.8416(3) 0.95703(17) 0.60904(12) 0.0379(7) Uani 1 d . . .
H8 H 0.7612 0.9868 0.6110 0.046 Uiso 1 calc . . R
C9 C 0.9083(3) 0.93232(17) 0.66078(12) 0.0391(7) Uani 1 d . . .
C10 C 0.8460(5) 0.9579(3) 0.70488(14) 0.0686(12) Uani 1 d . . .
H10 H 0.7654 0.9880 0.7002 0.082 Uiso 1 calc . . R
C11 C 0.8991(6) 0.9404(3) 0.75526(17) 0.0946(17) Uani 1 d . . .
H11 H 0.8558 0.9594 0.7840 0.113 Uiso 1 calc . . R
C12 C 1.0164(6) 0.8947(3) 0.76303(15) 0.0800(14) Uani 1 d . . .
H12 H 1.0519 0.8816 0.7970 0.096 Uiso 1 calc . . R
C13 C 1.0793(5) 0.8693(2) 0.72083(16) 0.0680(11) Uani 1 d . . .
H13 H 1.1592 0.8387 0.7259 0.082 Uiso 1 calc . . R
C14 C 1.0271(4) 0.8878(2) 0.67000(15) 0.0573(9) Uani 1 d . . .
H14 H 1.0732 0.8698 0.6416 0.069 Uiso 1 calc . . R
C15 C 0.9976(3) 0.89533(16) 0.54748(11) 0.0349(7) Uani 1 d . . .
C16 C 1.1305(4) 0.9236(2) 0.53861(15) 0.0512(9) Uani 1 d . . .
H16 H 1.1451 0.9743 0.5402 0.061 Uiso 1 calc . . R
C17 C 1.2423(4) 0.8778(3) 0.52744(16) 0.0656(11) Uani 1 d . . .
H17 H 1.3319 0.8977 0.5225 0.079 Uiso 1 calc . . R
C18 C 1.2216(4) 0.8035(3) 0.52369(15) 0.0655(11) Uani 1 d . . .
H18 H 1.2966 0.7727 0.5159 0.079 Uiso 1 calc . . R
C19 C 1.0893(4) 0.7742(2) 0.53143(15) 0.0603(10) Uani 1 d . . .
H19 H 1.0749 0.7235 0.5286 0.072 Uiso 1 calc . . R
C20 C 0.9779(4) 0.81932(18) 0.54328(14) 0.0471(8) Uani 1 d . . .
H20 H 0.8889 0.7989 0.5485 0.057 Uiso 1 calc . . R
B1 B 0.7904(4) 0.98439(19) 0.51194(13) 0.0352(7) Uani 1 d . . .
B2 B 0.6009(4) 0.9965(2) 0.51044(14) 0.0397(8) Uani 1 d . . .
H2 H 0.5417 0.9783 0.5438 0.048 Uiso 1 calc . . R
B3 B 0.5268(5) 0.9879(2) 0.44395(16) 0.0537(11) Uani 1 d . . .
H3 H 0.4199 0.9638 0.4343 0.064 Uiso 1 calc . . R
B4 B 0.6688(5) 0.9730(2) 0.40360(15) 0.0537(11) Uani 1 d . . .
H4 H 0.6538 0.9393 0.3675 0.064 Uiso 1 calc . . R
B5 B 0.8324(5) 0.9714(2) 0.44480(14) 0.0459(9) Uani 1 d . . .
H5 H 0.9239 0.9370 0.4355 0.055 Uiso 1 calc . . R
B6 B 0.8581(5) 1.0588(2) 0.47442(15) 0.0504(10) Uani 1 d . . .
H6 H 0.9659 1.0818 0.4843 0.060 Uiso 1 calc . . R
B7 B 0.7130(5) 1.0746(2) 0.51472(14) 0.0443(9) Uani 1 d . . .
H7 H 0.7271 1.1083 0.5508 0.053 Uiso 1 calc . . R
B8 B 0.5503(5) 1.0763(2) 0.47382(16) 0.0565(11) Uani 1 d . . .
H8A H 0.4587 1.1105 0.4833 0.068 Uiso 1 calc . . R
B9 B 0.5936(7) 1.0617(3) 0.40774(17) 0.0701(15) Uani 1 d . . .
H9 H 0.5296 1.0868 0.3742 0.084 Uiso 1 calc . . R
B10 B 0.7807(6) 1.0512(2) 0.40791(16) 0.0645(14) Uani 1 d . . .
H10A H 0.8389 1.0694 0.3743 0.077 Uiso 1 calc . . R
B11 B 0.7088(7) 1.1145(2) 0.45088(17) 0.0657(13) Uani 1 d . . .
H11A H 0.7207 1.1743 0.4454 0.079 Uiso 1 calc . . R
P1 P 0.39294(8) 1.10314(4) 0.71951(3) 0.0390(2) Uani 1 d . . .
C21 C 0.5674(3) 1.14207(17) 0.71583(12) 0.0410(7) Uani 1 d . . .
C22 C 0.6652(4) 1.1365(2) 0.75952(14) 0.0626(10) Uani 1 d . . .
H22 H 0.6353 1.1200 0.7915 0.075 Uiso 1 calc . . R
C23 C 0.8073(4) 1.1555(3) 0.75575(17) 0.0714(12) Uani 1 d . . .
H23 H 0.8726 1.1519 0.7853 0.086 Uiso 1 calc . . R
C24 C 0.8521(4) 1.1794(2) 0.70894(18) 0.0705(11) Uani 1 d . . .
H24 H 0.9479 1.1918 0.7065 0.085 Uiso 1 calc . . R
C25 C 0.7565(4) 1.1850(3) 0.66569(18) 0.0722(12) Uani 1 d . . .
H25 H 0.7876 1.2015 0.6339 0.087 Uiso 1 calc . . R
C26 C 0.6143(4) 1.1666(2) 0.66857(14) 0.0583(10) Uani 1 d . . .
H26 H 0.5500 1.1705 0.6388 0.070 Uiso 1 calc . . R
C27 C 0.3236(4) 1.1257(2) 0.78131(13) 0.0473(8) Uani 1 d . . .
C28 C 0.2264(5) 1.0803(3) 0.80278(17) 0.0667(11) Uani 1 d . . .
H28 H 0.2017 1.0352 0.7870 0.080 Uiso 1 calc . . R
C29 C 0.1654(5) 1.1019(3) 0.84813(19) 0.0850(15) Uani 1 d . . .
H29 H 0.0993 1.0711 0.8625 0.102 Uiso 1 calc . . R
C30 C 0.1999(6) 1.1665(4) 0.87172(19) 0.104(2) Uani 1 d . . .
H30 H 0.1606 1.1793 0.9029 0.125 Uiso 1 calc . . R
C31 C 0.2935(6) 1.2139(4) 0.8497(2) 0.110(2) Uani 1 d . . .
H31 H 0.3148 1.2594 0.8653 0.132 Uiso 1 calc . . R
C32 C 0.3559(5) 1.1935(3) 0.80441(18) 0.0813(14) Uani 1 d . . .
H32 H 0.4193 1.2254 0.7895 0.098 Uiso 1 calc . . R
C33 C 0.2702(3) 1.13823(18) 0.66763(12) 0.0408(7) Uani 1 d . . .
C34 C 0.1641(4) 1.09359(19) 0.64354(14) 0.0504(8) Uani 1 d . . .
H34 H 0.1584 1.0440 0.6525 0.061 Uiso 1 calc . . R
C35 C 0.0665(4) 1.1241(2) 0.60577(15) 0.0591(10) Uani 1 d . . .
H35 H -0.0053 1.0948 0.5892 0.071 Uiso 1 calc . . R
C36 C 0.0749(4) 1.1973(2) 0.59258(14) 0.0559(10) Uani 1 d . . .
H36 H 0.0095 1.2170 0.5669 0.067 Uiso 1 calc . . R
C37 C 0.1781(4) 1.2413(2) 0.61677(14) 0.0547(9) Uani 1 d . . .
H37 H 0.1825 1.2908 0.6075 0.066 Uiso 1 calc . . R
C38 C 0.2766(4) 1.21308(18) 0.65503(14) 0.0489(8) Uani 1 d . . .
H38 H 0.3459 1.2435 0.6721 0.059 Uiso 1 calc . . R
C39 C 0.4189(4) 1.00591(18) 0.71270(12) 0.0434(8) Uani 1 d . . .
C40 C 0.4566(4) 0.9636(2) 0.75750(15) 0.0585(10) Uani 1 d . . .
H40 H 0.4519 0.9839 0.7909 0.070 Uiso 1 calc . . R
C41 C 0.5003(6) 0.8920(2) 0.75225(18) 0.0762(13) Uani 1 d . . .
H41 H 0.5269 0.8637 0.7820 0.091 Uiso 1 calc . . R
C42 C 0.5045(6) 0.8621(2) 0.70219(19) 0.0808(14) Uani 1 d . . .
H42 H 0.5327 0.8133 0.6986 0.097 Uiso 1 calc . . R
C43 C 0.4680(5) 0.9032(2) 0.65791(18) 0.0712(12) Uani 1 d . . .
H43 H 0.4717 0.8825 0.6246 0.085 Uiso 1 calc . . R
C44 C 0.4257(4) 0.9751(2) 0.66330(15) 0.0568(9) Uani 1 d . . .
H44 H 0.4013 1.0033 0.6334 0.068 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.226(4) . ?
N1 C2 1.347(4) . ?
N1 C3 1.448(5) . ?
N1 C6 1.469(4) . ?
C1 C2 1.524(4) . ?
C1 B1 1.743(4) . ?
C1 B2 1.749(5) . ?
C1 B3 1.727(5) . ?
C1 B4 1.712(5) . ?
C1 B5 1.716(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.467(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.460(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.503(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.346(4) . ?
C7 C15 1.484(4) . ?
C7 B1 1.580(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.478(4) . ?
C9 C10 1.385(5) . ?
C9 C14 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.346(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(5) . ?
C15 C20 1.392(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.361(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(5) . ?
C20 H20 0.9300 . ?
B1 B2 1.783(5) . ?
B1 B5 1.798(5) . ?
B1 B6 1.796(5) . ?
B1 B7 1.790(5) . ?
B2 H2 1.1000 . ?
B2 B3 1.780(5) . ?
B2 B7 1.757(5) . ?
B2 B8 1.762(5) . ?
B3 H3 1.1000 . ?
B3 B4 1.764(6) . ?
B3 B8 1.777(6) . ?
B3 B9 1.765(7) . ?
B4 H4 1.1000 . ?
B4 B5 1.782(6) . ?
B4 B9 1.760(6) . ?
B4 B10 1.759(6) . ?
B5 H5 1.1000 . ?
B5 B6 1.762(5) . ?
B5 B10 1.769(6) . ?
B6 H6 1.1000 . ?
B6 B7 1.788(6) . ?
B6 B10 1.789(6) . ?
B6 B11 1.784(7) . ?
B7 H7 1.1000 . ?
B7 B8 1.772(6) . ?
B7 B11 1.774(5) . ?
B8 H8A 1.1000 . ?
B8 B9 1.780(7) . ?
B8 B11 1.777(8) . ?
B9 H9 1.1000 . ?
B9 B10 1.759(9) . ?
B9 B11 1.756(7) . ?
B10 H10A 1.1000 . ?
B10 B11 1.754(6) . ?
B11 H11A 1.1000 . ?
P1 C21 1.787(3) . ?
P1 C27 1.795(3) . ?
P1 C33 1.792(3) . ?
P1 C39 1.788(3) . ?
C21 C22 1.383(5) . ?
C21 C26 1.385(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(5) . ?
C27 C32 1.384(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.342(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(5) . ?
C33 C38 1.395(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.359(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.381(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.394(5) . ?
C39 C44 1.381(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.369(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.368(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.371(5) . ?
C44 H44 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C3 131.9(3) . . ?
C2 N1 C6 117.9(3) . . ?
C3 N1 C6 110.0(3) . . ?
C2 C1 B1 117.7(2) . . ?
C2 C1 B2 113.3(2) . . ?
C2 C1 B3 115.0(3) . . ?
C2 C1 B4 122.5(3) . . ?
C2 C1 B5 125.0(3) . . ?
B1 C1 B2 61.39(19) . . ?
B3 C1 B1 113.0(2) . . ?
B3 C1 B2 61.6(2) . . ?
B4 C1 B1 114.1(3) . . ?
B4 C1 B2 112.1(2) . . ?
B4 C1 B3 61.7(2) . . ?
B4 C1 B5 62.6(2) . . ?
B5 C1 B1 62.6(2) . . ?
B5 C1 B2 112.1(2) . . ?
B5 C1 B3 113.0(3) . . ?
O1 C2 N1 119.5(3) . . ?
O1 C2 C1 118.3(3) . . ?
N1 C2 C1 122.2(3) . . ?
N1 C3 H3A 110.6 . . ?
N1 C3 H3B 110.6 . . ?
N1 C3 C4 105.6(4) . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 C3 108.0(4) . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
C4 C5 H5A 110.8 . . ?
C4 C5 H5B 110.8 . . ?
C4 C5 C6 104.6(3) . . ?
H5A C5 H5B 108.9 . . ?
C6 C5 H5A 110.8 . . ?
C6 C5 H5B 110.8 . . ?
N1 C6 C5 104.8(3) . . ?
N1 C6 H6A 110.8 . . ?
N1 C6 H6B 110.8 . . ?
C5 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C8 C7 C15 123.1(3) . . ?
C8 C7 B1 119.1(3) . . ?
C15 C7 B1 117.8(3) . . ?
C7 C8 H8 114.3 . . ?
C7 C8 C9 131.3(3) . . ?
C9 C8 H8 114.3 . . ?
C10 C9 C8 116.4(3) . . ?
C14 C9 C8 127.2(3) . . ?
C14 C9 C10 116.4(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.3(4) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 121.3(4) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C7 121.7(3) . . ?
C16 C15 C20 118.0(3) . . ?
C20 C15 C7 120.3(3) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C1 B1 B2 59.45(19) . . ?
C1 B1 B5 57.9(2) . . ?
C1 B1 B6 103.7(2) . . ?
C1 B1 B7 104.3(2) . . ?
C7 B1 C1 122.2(3) . . ?
C7 B1 B2 121.3(3) . . ?
C7 B1 B5 122.0(3) . . ?
C7 B1 B6 125.1(3) . . ?
C7 B1 B7 125.1(3) . . ?
B2 B1 B5 106.8(3) . . ?
B2 B1 B6 106.8(3) . . ?
B2 B1 B7 58.9(2) . . ?
B6 B1 B5 58.7(2) . . ?
B7 B1 B5 106.1(2) . . ?
B7 B1 B6 59.8(2) . . ?
C1 B2 B1 59.16(19) . . ?
C1 B2 H2 124.4 . . ?
C1 B2 B3 58.59(19) . . ?
C1 B2 B7 105.5(3) . . ?
C1 B2 B8 105.6(3) . . ?
B1 B2 H2 120.6 . . ?
B3 B2 B1 108.6(3) . . ?
B3 B2 H2 121.5 . . ?
B7 B2 B1 60.7(2) . . ?
B7 B2 H2 122.0 . . ?
B7 B2 B3 108.3(3) . . ?
B7 B2 B8 60.5(2) . . ?
B8 B2 B1 109.6(3) . . ?
B8 B2 H2 121.5 . . ?
B8 B2 B3 60.2(2) . . ?
C1 B3 B2 59.78(19) . . ?
C1 B3 H3 123.8 . . ?
C1 B3 B4 58.7(2) . . ?
C1 B3 B8 105.9(3) . . ?
C1 B3 B9 105.2(3) . . ?
B2 B3 H3 121.6 . . ?
B4 B3 B2 108.2(3) . . ?
B4 B3 H3 121.5 . . ?
B4 B3 B8 108.3(3) . . ?
B4 B3 B9 59.8(3) . . ?
B8 B3 B2 59.4(2) . . ?
B8 B3 H3 122.1 . . ?
B9 B3 B2 107.6(3) . . ?
B9 B3 H3 122.5 . . ?
B9 B3 B8 60.3(3) . . ?
C1 B4 B3 59.6(2) . . ?
C1 B4 H4 123.7 . . ?
C1 B4 B5 58.8(2) . . ?
C1 B4 B9 106.1(3) . . ?
C1 B4 B10 105.7(3) . . ?
B3 B4 H4 121.2 . . ?
B3 B4 B5 108.1(3) . . ?
B5 B4 H4 121.7 . . ?
B9 B4 B3 60.1(3) . . ?
B9 B4 H4 122.1 . . ?
B9 B4 B5 107.9(3) . . ?
B10 B4 B3 108.2(3) . . ?
B10 B4 H4 122.2 . . ?
B10 B4 B5 59.9(3) . . ?
B10 B4 B9 60.0(3) . . ?
C1 B5 B1 59.44(19) . . ?
C1 B5 B4 58.6(2) . . ?
C1 B5 H5 124.1 . . ?
C1 B5 B6 106.4(3) . . ?
C1 B5 B10 105.1(3) . . ?
B1 B5 H5 120.9 . . ?
B4 B5 B1 108.2(3) . . ?
B4 B5 H5 121.9 . . ?
B6 B5 B1 60.6(2) . . ?
B6 B5 B4 108.5(3) . . ?
B6 B5 H5 121.3 . . ?
B6 B5 B10 60.9(2) . . ?
B10 B5 B1 109.0(3) . . ?
B10 B5 B4 59.4(3) . . ?
B10 B5 H5 122.1 . . ?
B1 B6 H6 121.2 . . ?
B5 B6 B1 60.7(2) . . ?
B5 B6 H6 121.8 . . ?
B5 B6 B7 107.7(3) . . ?
B5 B6 B10 59.7(2) . . ?
B5 B6 B11 106.8(3) . . ?
B7 B6 B1 59.9(2) . . ?
B7 B6 H6 122.2 . . ?
B7 B6 B10 106.7(3) . . ?
B10 B6 B1 108.1(3) . . ?
B10 B6 H6 122.4 . . ?
B11 B6 B1 107.6(3) . . ?
B11 B6 H6 122.7 . . ?
B11 B6 B7 59.6(2) . . ?
B11 B6 B10 58.8(3) . . ?
B1 B7 H7 121.2 . . ?
B2 B7 B1 60.3(2) . . ?
B2 B7 B6 108.2(3) . . ?
B2 B7 H7 121.9 . . ?
B2 B7 B8 59.9(2) . . ?
B2 B7 B11 107.6(3) . . ?
B6 B7 B1 60.3(2) . . ?
B6 B7 H7 121.3 . . ?
B8 B7 B1 108.9(3) . . ?
B8 B7 B6 108.8(3) . . ?
B8 B7 H7 121.2 . . ?
B8 B7 B11 60.1(3) . . ?
B11 B7 B1 108.3(3) . . ?
B11 B7 B6 60.1(3) . . ?
B11 B7 H7 121.9 . . ?
B2 B8 B3 60.4(2) . . ?
B2 B8 B7 59.6(2) . . ?
B2 B8 H8A 121.8 . . ?
B2 B8 B9 107.7(3) . . ?
B2 B8 B11 107.3(3) . . ?
B3 B8 H8A 122.1 . . ?
B3 B8 B9 59.5(3) . . ?
B7 B8 B3 107.8(3) . . ?
B7 B8 H8A 121.8 . . ?
B7 B8 B9 107.5(4) . . ?
B7 B8 B11 60.0(3) . . ?
B9 B8 H8A 122.2 . . ?
B11 B8 B3 106.7(3) . . ?
B11 B8 H8A 122.5 . . ?
B11 B8 B9 59.2(3) . . ?
B3 B9 B8 60.2(3) . . ?
B3 B9 H9 121.6 . . ?
B4 B9 B3 60.1(2) . . ?
B4 B9 B8 108.4(3) . . ?
B4 B9 H9 121.7 . . ?
B8 B9 H9 121.3 . . ?
B10 B9 B3 108.1(3) . . ?
B10 B9 B4 60.0(3) . . ?
B10 B9 B8 108.5(3) . . ?
B10 B9 H9 121.6 . . ?
B11 B9 B3 108.1(3) . . ?
B11 B9 B4 107.8(4) . . ?
B11 B9 B8 60.3(3) . . ?
B11 B9 H9 121.8 . . ?
B11 B9 B10 59.9(3) . . ?
B4 B10 B5 60.7(2) . . ?
B4 B10 B6 108.3(3) . . ?
B4 B10 B9 60.0(3) . . ?
B4 B10 H10A 121.5 . . ?
B5 B10 B6 59.4(2) . . ?
B5 B10 H10A 121.7 . . ?
B6 B10 H10A 121.5 . . ?
B9 B10 B5 108.5(3) . . ?
B9 B10 B6 108.6(3) . . ?
B9 B10 H10A 121.4 . . ?
B11 B10 B4 108.0(4) . . ?
B11 B10 B5 107.8(3) . . ?
B11 B10 B6 60.4(3) . . ?
B11 B10 B9 60.0(3) . . ?
B11 B10 H10A 121.8 . . ?
B6 B11 H11A 121.0 . . ?
B7 B11 B6 60.3(2) . . ?
B7 B11 B8 59.9(2) . . ?
B7 B11 H11A 121.6 . . ?
B8 B11 B6 108.7(3) . . ?
B8 B11 H11A 121.4 . . ?
B9 B11 B6 109.0(3) . . ?
B9 B11 B7 108.4(3) . . ?
B9 B11 B8 60.5(3) . . ?
B9 B11 H11A 121.3 . . ?
B10 B11 B6 60.8(3) . . ?
B10 B11 B7 108.8(3) . . ?
B10 B11 B8 108.8(3) . . ?
B10 B11 B9 60.1(3) . . ?
B10 B11 H11A 121.1 . . ?
C21 P1 C27 110.65(15) . . ?
C21 P1 C33 110.74(15) . . ?
C21 P1 C39 104.58(15) . . ?
C33 P1 C27 107.95(15) . . ?
C39 P1 C27 111.73(16) . . ?
C39 P1 C33 111.21(15) . . ?
C22 C21 P1 118.4(3) . . ?
C22 C21 C26 119.0(3) . . ?
C26 C21 P1 121.8(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 P1 120.7(3) . . ?
C28 C27 C32 119.5(4) . . ?
C32 C27 P1 119.4(3) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(5) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(5) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C34 C33 P1 120.8(3) . . ?
C34 C33 C38 120.6(3) . . ?
C38 C33 P1 118.5(3) . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(3) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 120.6 . . ?
C37 C38 C33 118.8(3) . . ?
C37 C38 H38 120.6 . . ?
C40 C39 P1 119.3(3) . . ?
C44 C39 P1 120.2(3) . . ?
C44 C39 C40 119.6(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(4) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.3(4) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.7(4) . . ?
C43 C44 H44 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 19.5(7) . . . . ?
C1 B1 B2 B3 -32.7(2) . . . . ?
C1 B1 B2 B7 -133.7(2) . . . . ?
C1 B1 B2 B8 -96.9(3) . . . . ?
C1 B1 B5 B4 33.7(2) . . . . ?
C1 B1 B5 B6 135.1(3) . . . . ?
C1 B1 B5 B10 96.7(3) . . . . ?
C1 B1 B6 B5 -38.0(3) . . . . ?
C1 B1 B6 B7 98.8(3) . . . . ?
C1 B1 B6 B10 -0.4(4) . . . . ?
C1 B1 B6 B11 61.7(3) . . . . ?
C1 B1 B7 B2 40.0(2) . . . . ?
C1 B1 B7 B6 -97.8(3) . . . . ?
C1 B1 B7 B8 3.6(3) . . . . ?
C1 B1 B7 B11 -60.3(4) . . . . ?
C1 B2 B3 B4 -34.5(2) . . . . ?
C1 B2 B3 B8 -135.4(3) . . . . ?
C1 B2 B3 B9 -97.7(3) . . . . ?
C1 B2 B7 B1 -40.1(2) . . . . ?
C1 B2 B7 B6 -2.2(3) . . . . ?
C1 B2 B7 B8 99.4(3) . . . . ?
C1 B2 B7 B11 61.4(3) . . . . ?
C1 B2 B8 B3 38.4(3) . . . . ?
C1 B2 B8 B7 -99.2(3) . . . . ?
C1 B2 B8 B9 1.1(4) . . . . ?
C1 B2 B8 B11 -61.3(3) . . . . ?
C1 B3 B4 B5 -34.4(2) . . . . ?
C1 B3 B4 B9 -135.1(3) . . . . ?
C1 B3 B4 B10 -97.9(3) . . . . ?
C1 B3 B8 B2 -39.1(3) . . . . ?
C1 B3 B8 B7 -1.5(4) . . . . ?
C1 B3 B8 B9 98.8(4) . . . . ?
C1 B3 B8 B11 61.6(3) . . . . ?
C1 B3 B9 B4 38.7(3) . . . . ?
C1 B3 B9 B8 -99.9(3) . . . . ?
C1 B3 B9 B10 1.5(4) . . . . ?
C1 B3 B9 B11 -61.9(4) . . . . ?
C1 B4 B5 B1 -34.0(2) . . . . ?
C1 B4 B5 B6 -98.3(3) . . . . ?
C1 B4 B5 B10 -135.7(3) . . . . ?
C1 B4 B9 B3 -39.3(3) . . . . ?
C1 B4 B9 B8 -2.0(5) . . . . ?
C1 B4 B9 B10 99.1(3) . . . . ?
C1 B4 B9 B11 61.8(4) . . . . ?
C1 B4 B10 B5 38.3(3) . . . . ?
C1 B4 B10 B6 1.6(4) . . . . ?
C1 B4 B10 B9 -99.8(3) . . . . ?
C1 B4 B10 B11 -62.4(4) . . . . ?
C1 B5 B6 B1 39.3(2) . . . . ?
C1 B5 B6 B7 0.9(4) . . . . ?
C1 B5 B6 B10 -98.5(3) . . . . ?
C1 B5 B6 B11 -61.8(3) . . . . ?
C1 B5 B10 B4 -38.1(2) . . . . ?
C1 B5 B10 B6 100.6(3) . . . . ?
C1 B5 B10 B9 -0.5(3) . . . . ?
C1 B5 B10 B11 63.0(4) . . . . ?
C2 N1 C3 C4 170.7(4) . . . . ?
C2 N1 C6 C5 172.1(3) . . . . ?
C2 C1 B1 C7 7.1(4) . . . . ?
C2 C1 B1 B2 -102.8(3) . . . . ?
C2 C1 B1 B5 117.2(3) . . . . ?
C2 C1 B1 B6 155.6(3) . . . . ?
C2 C1 B1 B7 -142.6(3) . . . . ?
C2 C1 B2 B1 110.0(3) . . . . ?
C2 C1 B2 B3 -106.9(3) . . . . ?
C2 C1 B2 B7 150.8(2) . . . . ?
C2 C1 B2 B8 -146.2(3) . . . . ?
C2 C1 B3 B2 104.1(3) . . . . ?
C2 C1 B3 B4 -115.0(3) . . . . ?
C2 C1 B3 B8 143.0(3) . . . . ?
C2 C1 B3 B9 -154.2(3) . . . . ?
C2 C1 B4 B3 103.1(3) . . . . ?
C2 C1 B4 B5 -115.8(3) . . . . ?
C2 C1 B4 B9 142.7(3) . . . . ?
C2 C1 B4 B10 -154.7(3) . . . . ?
C2 C1 B5 B1 -106.0(3) . . . . ?
C2 C1 B5 B4 112.1(3) . . . . ?
C2 C1 B5 B6 -145.9(3) . . . . ?
C2 C1 B5 B10 150.6(3) . . . . ?
C3 N1 C2 O1 -171.1(4) . . . . ?
C3 N1 C2 C1 9.7(6) . . . . ?
C3 N1 C6 C5 -12.5(5) . . . . ?
C3 C4 C5 C6 -27.1(6) . . . . ?
C4 C5 C6 N1 23.9(5) . . . . ?
C6 N1 C2 O1 3.1(5) . . . . ?
C6 N1 C2 C1 -176.2(3) . . . . ?
C6 N1 C3 C4 -3.9(6) . . . . ?
C7 C8 C9 C10 178.3(4) . . . . ?
C7 C8 C9 C14 -0.4(6) . . . . ?
C7 C15 C16 C17 179.9(3) . . . . ?
C7 C15 C20 C19 179.2(3) . . . . ?
C7 B1 B2 C1 -111.4(3) . . . . ?
C7 B1 B2 B3 -144.2(3) . . . . ?
C7 B1 B2 B7 114.9(3) . . . . ?
C7 B1 B2 B8 151.7(3) . . . . ?
C7 B1 B5 C1 110.5(3) . . . . ?
C7 B1 B5 B4 144.2(3) . . . . ?
C7 B1 B5 B6 -114.4(3) . . . . ?
C7 B1 B5 B10 -152.8(3) . . . . ?
C7 B1 B6 B5 109.3(4) . . . . ?
C7 B1 B6 B7 -113.9(3) . . . . ?
C7 B1 B6 B10 146.9(3) . . . . ?
C7 B1 B6 B11 -151.0(3) . . . . ?
C7 B1 B7 B2 -108.5(3) . . . . ?
C7 B1 B7 B6 113.8(4) . . . . ?
C7 B1 B7 B8 -144.9(3) . . . . ?
C7 B1 B7 B11 151.3(3) . . . . ?
C8 C7 C15 C16 -97.5(4) . . . . ?
C8 C7 C15 C20 84.4(4) . . . . ?
C8 C7 B1 C1 -111.4(3) . . . . ?
C8 C7 B1 B2 -40.1(4) . . . . ?
C8 C7 B1 B5 178.9(3) . . . . ?
C8 C7 B1 B6 106.9(4) . . . . ?
C8 C7 B1 B7 31.8(5) . . . . ?
C8 C9 C10 C11 -178.7(4) . . . . ?
C8 C9 C14 C13 179.5(3) . . . . ?
C9 C10 C11 C12 -1.3(8) . . . . ?
C10 C9 C14 C13 0.8(6) . . . . ?
C10 C11 C12 C13 1.5(8) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C9 -0.6(6) . . . . ?
C14 C9 C10 C11 0.2(7) . . . . ?
C15 C7 C8 C9 2.6(5) . . . . ?
C15 C7 B1 C1 71.0(4) . . . . ?
C15 C7 B1 B2 142.3(3) . . . . ?
C15 C7 B1 B5 1.3(4) . . . . ?
C15 C7 B1 B6 -70.7(4) . . . . ?
C15 C7 B1 B7 -145.8(3) . . . . ?
C15 C16 C17 C18 1.7(6) . . . . ?
C16 C15 C20 C19 1.0(5) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C15 0.2(5) . . . . ?
C20 C15 C16 C17 -1.9(5) . . . . ?
B1 C1 C2 O1 65.0(4) . . . . ?
B1 C1 C2 N1 -115.7(3) . . . . ?
B1 C1 B2 B3 143.1(3) . . . . ?
B1 C1 B2 B7 40.9(2) . . . . ?
B1 C1 B2 B8 103.9(3) . . . . ?
B1 C1 B3 B2 -34.9(3) . . . . ?
B1 C1 B3 B4 106.0(3) . . . . ?
B1 C1 B3 B8 4.0(4) . . . . ?
B1 C1 B3 B9 66.8(3) . . . . ?
B1 C1 B4 B3 -104.1(3) . . . . ?
B1 C1 B4 B5 36.9(3) . . . . ?
B1 C1 B4 B9 -64.6(4) . . . . ?
B1 C1 B4 B10 -1.9(4) . . . . ?
B1 C1 B5 B4 -141.9(3) . . . . ?
B1 C1 B5 B6 -39.9(2) . . . . ?
B1 C1 B5 B10 -103.4(3) . . . . ?
B1 C7 C8 C9 -174.9(3) . . . . ?
B1 C7 C15 C16 80.0(4) . . . . ?
B1 C7 C15 C20 -98.1(3) . . . . ?
B1 B2 B3 C1 32.9(2) . . . . ?
B1 B2 B3 B4 -1.6(4) . . . . ?
B1 B2 B3 B8 -102.5(3) . . . . ?
B1 B2 B3 B9 -64.8(4) . . . . ?
B1 B2 B7 B6 37.9(2) . . . . ?
B1 B2 B7 B8 139.5(3) . . . . ?
B1 B2 B7 B11 101.5(3) . . . . ?
B1 B2 B8 B3 100.7(3) . . . . ?
B1 B2 B8 B7 -37.0(3) . . . . ?
B1 B2 B8 B9 63.3(4) . . . . ?
B1 B2 B8 B11 0.9(3) . . . . ?
B1 B5 B6 B7 -38.5(3) . . . . ?
B1 B5 B6 B10 -137.8(3) . . . . ?
B1 B5 B6 B11 -101.1(3) . . . . ?
B1 B5 B10 B4 -100.4(3) . . . . ?
B1 B5 B10 B6 38.2(3) . . . . ?
B1 B5 B10 B9 -62.9(4) . . . . ?
B1 B5 B10 B11 0.6(5) . . . . ?
B1 B6 B7 B2 -38.0(2) . . . . ?
B1 B6 B7 B8 -101.5(3) . . . . ?
B1 B6 B7 B11 -138.2(3) . . . . ?
B1 B6 B10 B4 -0.7(4) . . . . ?
B1 B6 B10 B5 -38.1(3) . . . . ?
B1 B6 B10 B9 62.9(4) . . . . ?
B1 B6 B10 B11 100.0(3) . . . . ?
B1 B6 B11 B7 37.2(2) . . . . ?
B1 B6 B11 B8 0.6(4) . . . . ?
B1 B6 B11 B9 -63.7(4) . . . . ?
B1 B6 B11 B10 -100.9(3) . . . . ?
B1 B7 B8 B2 36.6(3) . . . . ?
B1 B7 B8 B3 -1.4(4) . . . . ?
B1 B7 B8 B9 -64.1(4) . . . . ?
B1 B7 B8 B11 -100.8(3) . . . . ?
B1 B7 B11 B6 -37.6(3) . . . . ?
B1 B7 B11 B8 101.7(3) . . . . ?
B1 B7 B11 B9 64.3(4) . . . . ?
B1 B7 B11 B10 0.4(5) . . . . ?
B2 C1 C2 O1 -3.7(4) . . . . ?
B2 C1 C2 N1 175.6(3) . . . . ?
B2 C1 B1 C7 109.9(3) . . . . ?
B2 C1 B1 B5 -140.0(3) . . . . ?
B2 C1 B1 B6 -101.6(3) . . . . ?
B2 C1 B1 B7 -39.7(2) . . . . ?
B2 C1 B3 B4 141.0(3) . . . . ?
B2 C1 B3 B8 38.9(3) . . . . ?
B2 C1 B3 B9 101.7(3) . . . . ?
B2 C1 B4 B3 -36.7(3) . . . . ?
B2 C1 B4 B5 104.3(3) . . . . ?
B2 C1 B4 B9 2.8(4) . . . . ?
B2 C1 B4 B10 65.5(4) . . . . ?
B2 C1 B5 B1 37.6(2) . . . . ?
B2 C1 B5 B4 -104.3(3) . . . . ?
B2 C1 B5 B6 -2.3(3) . . . . ?
B2 C1 B5 B10 -65.8(3) . . . . ?
B2 B1 B5 C1 -35.3(2) . . . . ?
B2 B1 B5 B4 -1.7(3) . . . . ?
B2 B1 B5 B6 99.7(3) . . . . ?
B2 B1 B5 B10 61.4(4) . . . . ?
B2 B1 B6 B5 -99.8(3) . . . . ?
B2 B1 B6 B7 37.0(2) . . . . ?
B2 B1 B6 B10 -62.2(3) . . . . ?
B2 B1 B6 B11 -0.1(3) . . . . ?
B2 B1 B7 B6 -137.7(3) . . . . ?
B2 B1 B7 B8 -36.4(3) . . . . ?
B2 B1 B7 B11 -100.2(3) . . . . ?
B2 B3 B4 C1 35.0(2) . . . . ?
B2 B3 B4 B5 0.5(4) . . . . ?
B2 B3 B4 B9 -100.2(3) . . . . ?
B2 B3 B4 B10 -62.9(4) . . . . ?
B2 B3 B8 B7 37.6(3) . . . . ?
B2 B3 B8 B9 137.8(4) . . . . ?
B2 B3 B8 B11 100.7(3) . . . . ?
B2 B3 B9 B4 101.2(3) . . . . ?
B2 B3 B9 B8 -37.3(3) . . . . ?
B2 B3 B9 B10 64.0(4) . . . . ?
B2 B3 B9 B11 0.7(4) . . . . ?
B2 B7 B8 B3 -37.9(3) . . . . ?
B2 B7 B8 B9 -100.7(3) . . . . ?
B2 B7 B8 B11 -137.4(3) . . . . ?
B2 B7 B11 B6 -101.3(3) . . . . ?
B2 B7 B11 B8 37.9(3) . . . . ?
B2 B7 B11 B9 0.5(4) . . . . ?
B2 B7 B11 B10 -63.4(4) . . . . ?
B2 B8 B9 B3 37.8(3) . . . . ?
B2 B8 B9 B4 0.6(5) . . . . ?
B2 B8 B9 B10 -63.0(4) . . . . ?
B2 B8 B9 B11 -99.9(3) . . . . ?
B2 B8 B11 B6 -1.0(4) . . . . ?
B2 B8 B11 B7 -37.7(2) . . . . ?
B2 B8 B11 B9 100.7(3) . . . . ?
B2 B8 B11 B10 63.6(4) . . . . ?
B3 C1 C2 O1 -72.0(4) . . . . ?
B3 C1 C2 N1 107.3(3) . . . . ?
B3 C1 B1 C7 144.9(3) . . . . ?
B3 C1 B1 B2 35.0(3) . . . . ?
B3 C1 B1 B5 -105.0(3) . . . . ?
B3 C1 B1 B6 -66.6(3) . . . . ?
B3 C1 B1 B7 -4.7(3) . . . . ?
B3 C1 B2 B1 -143.1(3) . . . . ?
B3 C1 B2 B7 -102.2(3) . . . . ?
B3 C1 B2 B8 -39.2(3) . . . . ?
B3 C1 B4 B5 141.1(3) . . . . ?
B3 C1 B4 B9 39.6(3) . . . . ?
B3 C1 B4 B10 102.2(3) . . . . ?
B3 C1 B5 B1 104.9(3) . . . . ?
B3 C1 B5 B4 -36.9(3) . . . . ?
B3 C1 B5 B6 65.1(3) . . . . ?
B3 C1 B5 B10 1.5(3) . . . . ?
B3 B2 B7 B1 -101.5(3) . . . . ?
B3 B2 B7 B6 -63.6(3) . . . . ?
B3 B2 B7 B8 38.0(3) . . . . ?
B3 B2 B7 B11 -0.1(4) . . . . ?
B3 B2 B8 B7 -137.7(3) . . . . ?
B3 B2 B8 B9 -37.4(3) . . . . ?
B3 B2 B8 B11 -99.8(3) . . . . ?
B3 B4 B5 C1 34.8(2) . . . . ?
B3 B4 B5 B1 0.7(4) . . . . ?
B3 B4 B5 B6 -63.5(3) . . . . ?
B3 B4 B5 B10 -101.0(3) . . . . ?
B3 B4 B9 B8 37.3(3) . . . . ?
B3 B4 B9 B10 138.4(3) . . . . ?
B3 B4 B9 B11 101.1(4) . . . . ?
B3 B4 B10 B5 100.8(3) . . . . ?
B3 B4 B10 B6 64.1(4) . . . . ?
B3 B4 B10 B9 -37.3(3) . . . . ?
B3 B4 B10 B11 0.1(4) . . . . ?
B3 B8 B9 B4 -37.2(3) . . . . ?
B3 B8 B9 B10 -100.8(3) . . . . ?
B3 B8 B9 B11 -137.7(3) . . . . ?
B3 B8 B11 B6 -64.4(3) . . . . ?
B3 B8 B11 B7 -101.2(3) . . . . ?
B3 B8 B11 B9 37.3(3) . . . . ?
B3 B8 B11 B10 0.1(4) . . . . ?
B3 B9 B10 B4 37.2(3) . . . . ?
B3 B9 B10 B5 -0.6(4) . . . . ?
B3 B9 B10 B6 -63.6(4) . . . . ?
B3 B9 B10 B11 -100.9(3) . . . . ?
B3 B9 B11 B6 63.4(4) . . . . ?
B3 B9 B11 B7 -0.7(5) . . . . ?
B3 B9 B11 B8 -37.9(3) . . . . ?
B3 B9 B11 B10 100.9(3) . . . . ?
B4 C1 C2 O1 -143.2(3) . . . . ?
B4 C1 C2 N1 36.1(5) . . . . ?
B4 C1 B1 C7 -147.1(3) . . . . ?
B4 C1 B1 B2 103.0(3) . . . . ?
B4 C1 B1 B5 -36.9(3) . . . . ?
B4 C1 B1 B6 1.5(3) . . . . ?
B4 C1 B1 B7 63.3(3) . . . . ?
B4 C1 B2 B1 -106.3(3) . . . . ?
B4 C1 B2 B3 36.8(3) . . . . ?
B4 C1 B2 B7 -65.4(3) . . . . ?
B4 C1 B2 B8 -2.4(4) . . . . ?
B4 C1 B3 B2 -141.0(3) . . . . ?
B4 C1 B3 B8 -102.1(3) . . . . ?
B4 C1 B3 B9 -39.2(3) . . . . ?
B4 C1 B5 B1 141.9(3) . . . . ?
B4 C1 B5 B6 102.0(3) . . . . ?
B4 C1 B5 B10 38.5(2) . . . . ?
B4 B3 B8 B2 -100.8(3) . . . . ?
B4 B3 B8 B7 -63.1(4) . . . . ?
B4 B3 B8 B9 37.1(3) . . . . ?
B4 B3 B8 B11 0.0(4) . . . . ?
B4 B3 B9 B8 -138.5(3) . . . . ?
B4 B3 B9 B10 -37.2(3) . . . . ?
B4 B3 B9 B11 -100.6(4) . . . . ?
B4 B5 B6 B1 101.0(3) . . . . ?
B4 B5 B6 B7 62.5(3) . . . . ?
B4 B5 B6 B10 -36.8(3) . . . . ?
B4 B5 B6 B11 -0.1(4) . . . . ?
B4 B5 B10 B6 138.7(3) . . . . ?
B4 B5 B10 B9 37.6(3) . . . . ?
B4 B5 B10 B11 101.0(4) . . . . ?
B4 B9 B10 B5 -37.8(3) . . . . ?
B4 B9 B10 B6 -100.8(3) . . . . ?
B4 B9 B10 B11 -138.1(3) . . . . ?
B4 B9 B11 B6 -0.1(5) . . . . ?
B4 B9 B11 B7 -64.2(4) . . . . ?
B4 B9 B11 B8 -101.4(3) . . . . ?
B4 B9 B11 B10 37.4(3) . . . . ?
B4 B10 B11 B6 101.3(3) . . . . ?
B4 B10 B11 B7 63.5(4) . . . . ?
B4 B10 B11 B8 -0.2(4) . . . . ?
B4 B10 B11 B9 -37.4(3) . . . . ?
B5 C1 C2 O1 139.5(3) . . . . ?
B5 C1 C2 N1 -41.2(4) . . . . ?
B5 C1 B1 C7 -110.1(3) . . . . ?
B5 C1 B1 B2 140.0(3) . . . . ?
B5 C1 B1 B6 38.4(3) . . . . ?
B5 C1 B1 B7 100.2(3) . . . . ?
B5 C1 B2 B1 -38.1(2) . . . . ?
B5 C1 B2 B3 105.0(3) . . . . ?
B5 C1 B2 B7 2.8(3) . . . . ?
B5 C1 B2 B8 65.8(3) . . . . ?
B5 C1 B3 B2 -103.6(3) . . . . ?
B5 C1 B3 B4 37.3(3) . . . . ?
B5 C1 B3 B8 -64.8(4) . . . . ?
B5 C1 B3 B9 -1.9(3) . . . . ?
B5 C1 B4 B3 -141.1(3) . . . . ?
B5 C1 B4 B9 -101.5(3) . . . . ?
B5 C1 B4 B10 -38.9(3) . . . . ?
B5 B1 B2 C1 34.7(2) . . . . ?
B5 B1 B2 B3 2.0(3) . . . . ?
B5 B1 B2 B7 -99.0(3) . . . . ?
B5 B1 B2 B8 -62.2(3) . . . . ?
B5 B1 B6 B7 136.8(3) . . . . ?
B5 B1 B6 B10 37.6(3) . . . . ?
B5 B1 B6 B11 99.7(3) . . . . ?
B5 B1 B7 B2 100.2(3) . . . . ?
B5 B1 B7 B6 -37.5(3) . . . . ?
B5 B1 B7 B8 63.8(3) . . . . ?
B5 B1 B7 B11 0.0(4) . . . . ?
B5 B4 B9 B3 -101.0(3) . . . . ?
B5 B4 B9 B8 -63.8(4) . . . . ?
B5 B4 B9 B10 37.4(3) . . . . ?
B5 B4 B9 B11 0.0(4) . . . . ?
B5 B4 B10 B6 -36.7(3) . . . . ?
B5 B4 B10 B9 -138.1(3) . . . . ?
B5 B4 B10 B11 -100.7(3) . . . . ?
B5 B6 B7 B1 38.8(3) . . . . ?
B5 B6 B7 B2 0.8(4) . . . . ?
B5 B6 B7 B8 -62.7(3) . . . . ?
B5 B6 B7 B11 -99.4(3) . . . . ?
B5 B6 B10 B4 37.3(3) . . . . ?
B5 B6 B10 B9 101.0(3) . . . . ?
B5 B6 B10 B11 138.1(3) . . . . ?
B5 B6 B11 B7 101.1(3) . . . . ?
B5 B6 B11 B8 64.5(3) . . . . ?
B5 B6 B11 B9 0.2(4) . . . . ?
B5 B6 B11 B10 -37.1(3) . . . . ?
B5 B10 B11 B6 37.2(3) . . . . ?
B5 B10 B11 B7 -0.6(5) . . . . ?
B5 B10 B11 B8 -64.3(4) . . . . ?
B5 B10 B11 B9 -101.5(4) . . . . ?
B6 B1 B2 C1 96.3(2) . . . . ?
B6 B1 B2 B3 63.6(3) . . . . ?
B6 B1 B2 B7 -37.4(2) . . . . ?
B6 B1 B2 B8 -0.5(3) . . . . ?
B6 B1 B5 C1 -135.1(3) . . . . ?
B6 B1 B5 B4 -101.4(3) . . . . ?
B6 B1 B5 B10 -38.4(3) . . . . ?
B6 B1 B7 B2 137.7(3) . . . . ?
B6 B1 B7 B8 101.3(3) . . . . ?
B6 B1 B7 B11 37.5(3) . . . . ?
B6 B5 B10 B4 -138.7(3) . . . . ?
B6 B5 B10 B9 -101.1(3) . . . . ?
B6 B5 B10 B11 -37.6(3) . . . . ?
B6 B7 B8 B2 100.7(3) . . . . ?
B6 B7 B8 B3 62.7(4) . . . . ?
B6 B7 B8 B9 0.0(4) . . . . ?
B6 B7 B8 B11 -36.7(3) . . . . ?
B6 B7 B11 B8 139.3(3) . . . . ?
B6 B7 B11 B9 101.8(3) . . . . ?
B6 B7 B11 B10 38.0(3) . . . . ?
B6 B10 B11 B7 -37.8(3) . . . . ?
B6 B10 B11 B8 -101.4(3) . . . . ?
B6 B10 B11 B9 -138.7(3) . . . . ?
B7 B1 B2 C1 133.7(2) . . . . ?
B7 B1 B2 B3 101.0(3) . . . . ?
B7 B1 B2 B8 36.8(2) . . . . ?
B7 B1 B5 C1 -97.1(3) . . . . ?
B7 B1 B5 B4 -63.4(3) . . . . ?
B7 B1 B5 B6 38.0(3) . . . . ?
B7 B1 B5 B10 -0.4(4) . . . . ?
B7 B1 B6 B5 -136.8(3) . . . . ?
B7 B1 B6 B10 -99.2(3) . . . . ?
B7 B1 B6 B11 -37.1(2) . . . . ?
B7 B2 B3 C1 97.3(3) . . . . ?
B7 B2 B3 B4 62.8(3) . . . . ?
B7 B2 B3 B8 -38.1(3) . . . . ?
B7 B2 B3 B9 -0.4(4) . . . . ?
B7 B2 B8 B3 137.7(3) . . . . ?
B7 B2 B8 B9 100.3(4) . . . . ?
B7 B2 B8 B11 37.9(3) . . . . ?
B7 B6 B10 B4 -63.8(4) . . . . ?
B7 B6 B10 B5 -101.2(3) . . . . ?
B7 B6 B10 B9 -0.2(3) . . . . ?
B7 B6 B10 B11 36.9(3) . . . . ?
B7 B6 B11 B8 -36.6(3) . . . . ?
B7 B6 B11 B9 -100.9(4) . . . . ?
B7 B6 B11 B10 -138.1(3) . . . . ?
B7 B8 B9 B3 100.7(3) . . . . ?
B7 B8 B9 B4 63.5(4) . . . . ?
B7 B8 B9 B10 -0.1(4) . . . . ?
B7 B8 B9 B11 -37.0(3) . . . . ?
B7 B8 B11 B6 36.8(3) . . . . ?
B7 B8 B11 B9 138.5(3) . . . . ?
B7 B8 B11 B10 101.3(3) . . . . ?
B8 B2 B3 C1 135.4(3) . . . . ?
B8 B2 B3 B4 100.9(4) . . . . ?
B8 B2 B3 B9 37.7(3) . . . . ?
B8 B2 B7 B1 -139.5(3) . . . . ?
B8 B2 B7 B6 -101.6(3) . . . . ?
B8 B2 B7 B11 -38.1(3) . . . . ?
B8 B3 B4 C1 97.8(3) . . . . ?
B8 B3 B4 B5 63.4(3) . . . . ?
B8 B3 B4 B9 -37.3(3) . . . . ?
B8 B3 B4 B10 -0.1(4) . . . . ?
B8 B3 B9 B4 138.5(3) . . . . ?
B8 B3 B9 B10 101.3(3) . . . . ?
B8 B3 B9 B11 38.0(3) . . . . ?
B8 B7 B11 B6 -139.3(3) . . . . ?
B8 B7 B11 B9 -37.5(3) . . . . ?
B8 B7 B11 B10 -101.3(4) . . . . ?
B8 B9 B10 B4 101.0(3) . . . . ?
B8 B9 B10 B5 63.2(4) . . . . ?
B8 B9 B10 B6 0.2(4) . . . . ?
B8 B9 B10 B11 -37.1(3) . . . . ?
B8 B9 B11 B6 101.3(3) . . . . ?
B8 B9 B11 B7 37.2(3) . . . . ?
B8 B9 B11 B10 138.8(3) . . . . ?
B9 B3 B4 C1 135.1(3) . . . . ?
B9 B3 B4 B5 100.7(3) . . . . ?
B9 B3 B4 B10 37.2(3) . . . . ?
B9 B3 B8 B2 -137.8(4) . . . . ?
B9 B3 B8 B7 -100.2(4) . . . . ?
B9 B3 B8 B11 -37.1(3) . . . . ?
B9 B4 B5 C1 98.3(3) . . . . ?
B9 B4 B5 B1 64.3(4) . . . . ?
B9 B4 B5 B6 0.1(4) . . . . ?
B9 B4 B5 B10 -37.4(3) . . . . ?
B9 B4 B10 B5 138.1(3) . . . . ?
B9 B4 B10 B6 101.4(3) . . . . ?
B9 B4 B10 B11 37.4(3) . . . . ?
B9 B8 B11 B6 -101.7(3) . . . . ?
B9 B8 B11 B7 -138.5(3) . . . . ?
B9 B8 B11 B10 -37.1(3) . . . . ?
B9 B10 B11 B6 138.7(3) . . . . ?
B9 B10 B11 B7 100.9(4) . . . . ?
B9 B10 B11 B8 37.3(3) . . . . ?
B10 B4 B5 C1 135.7(3) . . . . ?
B10 B4 B5 B1 101.7(3) . . . . ?
B10 B4 B5 B6 37.5(3) . . . . ?
B10 B4 B9 B3 -138.4(3) . . . . ?
B10 B4 B9 B8 -101.2(4) . . . . ?
B10 B4 B9 B11 -37.3(3) . . . . ?
B10 B5 B6 B1 137.8(3) . . . . ?
B10 B5 B6 B7 99.3(3) . . . . ?
B10 B5 B6 B11 36.7(3) . . . . ?
B10 B6 B7 B1 101.6(3) . . . . ?
B10 B6 B7 B2 63.7(3) . . . . ?
B10 B6 B7 B8 0.1(3) . . . . ?
B10 B6 B7 B11 -36.6(3) . . . . ?
B10 B6 B11 B7 138.1(3) . . . . ?
B10 B6 B11 B8 101.6(3) . . . . ?
B10 B6 B11 B9 37.3(3) . . . . ?
B10 B9 B11 B6 -37.5(3) . . . . ?
B10 B9 B11 B7 -101.6(3) . . . . ?
B10 B9 B11 B8 -138.8(3) . . . . ?
B11 B6 B7 B1 138.2(3) . . . . ?
B11 B6 B7 B2 100.2(3) . . . . ?
B11 B6 B7 B8 36.7(3) . . . . ?
B11 B6 B10 B4 -100.7(4) . . . . ?
B11 B6 B10 B5 -138.1(3) . . . . ?
B11 B6 B10 B9 -37.1(3) . . . . ?
B11 B7 B8 B2 137.4(3) . . . . ?
B11 B7 B8 B3 99.4(3) . . . . ?
B11 B7 B8 B9 36.7(3) . . . . ?
B11 B8 B9 B3 137.7(3) . . . . ?
B11 B8 B9 B4 100.5(4) . . . . ?
B11 B8 B9 B10 36.9(3) . . . . ?
B11 B9 B10 B4 138.1(3) . . . . ?
B11 B9 B10 B5 100.3(3) . . . . ?
B11 B9 B10 B6 37.3(3) . . . . ?
P1 C21 C22 C23 170.0(3) . . . . ?
P1 C21 C26 C25 -169.5(3) . . . . ?
P1 C27 C28 C29 -174.6(3) . . . . ?
P1 C27 C32 C31 174.7(4) . . . . ?
P1 C33 C34 C35 176.3(3) . . . . ?
P1 C33 C38 C37 -177.1(3) . . . . ?
P1 C39 C40 C41 -169.0(4) . . . . ?
P1 C39 C44 C43 169.6(3) . . . . ?
C21 P1 C27 C28 -152.7(3) . . . . ?
C21 P1 C27 C32 34.8(4) . . . . ?
C21 P1 C33 C34 144.1(3) . . . . ?
C21 P1 C33 C38 -41.0(3) . . . . ?
C21 P1 C39 C40 87.7(3) . . . . ?
C21 P1 C39 C44 -81.5(3) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C21 C26 C25 -0.1(6) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C24 C25 C26 C21 0.1(7) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
C27 P1 C21 C22 44.0(3) . . . . ?
C27 P1 C21 C26 -146.5(3) . . . . ?
C27 P1 C33 C34 -94.6(3) . . . . ?
C27 P1 C33 C38 80.2(3) . . . . ?
C27 P1 C39 C40 -32.1(3) . . . . ?
C27 P1 C39 C44 158.8(3) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C27 C32 C31 2.0(7) . . . . ?
C28 C29 C30 C31 2.5(9) . . . . ?
C29 C30 C31 C32 -2.4(10) . . . . ?
C30 C31 C32 C27 0.1(9) . . . . ?
C32 C27 C28 C29 -2.0(6) . . . . ?
C33 P1 C21 C22 163.7(3) . . . . ?
C33 P1 C21 C26 -26.8(3) . . . . ?
C33 P1 C27 C28 86.0(3) . . . . ?
C33 P1 C27 C32 -86.6(3) . . . . ?
C33 P1 C39 C40 -152.8(3) . . . . ?
C33 P1 C39 C44 38.1(3) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C34 C33 C38 C37 -2.2(5) . . . . ?
C34 C35 C36 C37 -0.8(6) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C36 C37 C38 C33 1.4(5) . . . . ?
C38 C33 C34 C35 1.6(5) . . . . ?
C39 P1 C21 C22 -76.4(3) . . . . ?
C39 P1 C21 C26 93.0(3) . . . . ?
C39 P1 C27 C28 -36.6(4) . . . . ?
C39 P1 C27 C32 150.8(3) . . . . ?
C39 P1 C33 C34 28.3(3) . . . . ?
C39 P1 C33 C38 -156.8(3) . . . . ?
C39 C40 C41 C42 -1.0(7) . . . . ?
C40 C39 C44 C43 0.5(6) . . . . ?
C40 C41 C42 C43 1.0(8) . . . . ?
C41 C42 C43 C44 -0.3(8) . . . . ?
C42 C43 C44 C39 -0.4(7) . . . . ?
C44 C39 C40 C41 0.2(6) . . . . ?

