# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_GM446
_database_code_depnum_ccdc_archive 'CCDC 1935865'
loop_
_audit_author_name
_audit_author_address
'Graeme Moxey'
;Australian National Univeristy
Australia
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H27 B10 N O2'
_chemical_formula_sum            'C20 H27 B10 N O2'
_chemical_formula_weight         421.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H27 B10 N1 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.7572(10)
_cell_length_b                   7.1356(4)
_cell_length_c                   16.9222(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.060(5)
_cell_angle_gamma                90
_cell_volume                     2292.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.9320
_cell_measurement_theta_min      4.6690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7232
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.328
_diffrn_reflns_theta_min         4.658
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -28.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       35.5254  -38.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       35.5254  -57.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
  3 omega   25.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       35.5254 -122.0000  -84.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       35.5254  -57.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   97.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  110.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   91.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   91.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   93.00  160.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00   71.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00   98.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega   44.00  123.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0582462000
_diffrn_orient_matrix_UB_12      0.0218673000
_diffrn_orient_matrix_UB_13      0.0816364000
_diffrn_orient_matrix_UB_21      -0.0558168000
_diffrn_orient_matrix_UB_22      0.0557409000
_diffrn_orient_matrix_UB_23      0.0437857000
_diffrn_orient_matrix_UB_31      -0.0088163000
_diffrn_orient_matrix_UB_32      -0.2072342000
_diffrn_orient_matrix_UB_33      0.0202249000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3184
_reflns_number_total             4393
_reflns_odcompleteness_completeness 99.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0814P)²+0.2575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(HE,HF), C4(H4A,HG), C5(HH,HI)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9A), C11(HM), C12(H12), C16(HN), C17(HO), C19(HP), C20(HQ)
2.c Idealised Me refined as rotating group:
 C6(HJ,HK,HL)
2.d Boron cage BH refined with riding coordinates:
 B1(H), B2(HA), B3(HB), B4(H4), B5(H5), B6(H6), B7(HC), B8(HD), B9(H9), B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Methods'
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.72418(13) 0.0220(4) 0.59256(16) 0.0287(5) Uani 1 1 d . . . . .
H H 0.7588 -0.1017 0.6031 0.034 Uiso 1 1 calc R . . . .
B2 B 0.64863(13) 0.2959(4) 0.47699(17) 0.0293(5) Uani 1 1 d . . . . .
HA H 0.6345 0.3480 0.4133 0.035 Uiso 1 1 calc R . . . .
B3 B 0.63406(14) 0.0064(4) 0.58923(19) 0.0343(6) Uani 1 1 d . . . . .
HB H 0.6099 -0.1276 0.5987 0.041 Uiso 1 1 calc R . . . .
B4 B 0.58726(13) 0.1756(4) 0.51733(18) 0.0321(6) Uani 1 1 d . . . . .
H4 H 0.5328 0.1512 0.4800 0.039 Uiso 1 1 calc R . . . .
B5 B 0.75504(13) 0.2461(4) 0.63037(15) 0.0284(5) Uani 1 1 d . . . . .
H5 H 0.8100 0.2678 0.6666 0.034 Uiso 1 1 calc R . . . .
B6 B 0.70907(13) 0.4177(4) 0.55954(17) 0.0303(5) Uani 1 1 d . . . . .
H6 H 0.7338 0.5505 0.5497 0.036 Uiso 1 1 calc R . . . .
B7 B 0.69377(14) 0.1258(4) 0.67086(18) 0.0349(6) Uani 1 1 d . . . . .
HC H 0.7084 0.0698 0.7339 0.042 Uiso 1 1 calc R . . . .
B8 B 0.61819(14) 0.4025(4) 0.55546(19) 0.0339(6) Uani 1 1 d . . . . .
HD H 0.5837 0.5264 0.5433 0.041 Uiso 1 1 calc R . . . .
B9 B 0.60874(14) 0.2229(4) 0.62460(18) 0.0351(6) Uani 1 1 d . . . . .
H9 H 0.5679 0.2307 0.6574 0.042 Uiso 1 1 calc R . . . .
B10 B 0.68432(15) 0.3716(4) 0.65134(18) 0.0347(6) Uani 1 1 d . . . . .
H10 H 0.6927 0.4747 0.7014 0.042 Uiso 1 1 calc R . . . .
C1 C 0.65876(11) 0.0608(3) 0.50270(15) 0.0287(5) Uani 1 1 d . . . . .
C2 C 0.73034(11) 0.2044(3) 0.52715(13) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.65434(12) -0.0919(4) 0.43853(16) 0.0359(6) Uani 1 1 d . . . . .
HE H 0.7005 -0.1060 0.4296 0.043 Uiso 1 1 calc R . . . .
HF H 0.6430 -0.2093 0.4608 0.043 Uiso 1 1 calc R . . . .
C4 C 0.60157(14) -0.0600(4) 0.35658(16) 0.0392(6) Uani 1 1 d . . . . .
H4A H 0.6160 0.0469 0.3297 0.047 Uiso 1 1 calc R . . . .
HG H 0.5560 -0.0316 0.3649 0.047 Uiso 1 1 calc R . . . .
C5 C 0.59504(14) -0.2321(4) 0.30142(18) 0.0426(6) Uani 1 1 d . . . . .
HH H 0.6403 -0.2591 0.2919 0.051 Uiso 1 1 calc R . . . .
HI H 0.5814 -0.3397 0.3285 0.051 Uiso 1 1 calc R . . . .
C6 C 0.54052(15) -0.1986(5) 0.21978(18) 0.0464(7) Uani 1 1 d . . . . .
HJ H 0.5536 -0.0906 0.1935 0.070 Uiso 1 1 calc GR . . . .
HK H 0.4953 -0.1776 0.2291 0.070 Uiso 1 1 calc GR . . . .
HL H 0.5381 -0.3062 0.1851 0.070 Uiso 1 1 calc GR . . . .
C7 C 0.78538(11) 0.1841(3) 0.48143(14) 0.0255(4) Uani 1 1 d . . . . .
C8 C 0.85148(12) 0.1130(3) 0.52173(14) 0.0295(5) Uani 1 1 d . . . . .
H8 H 0.8606 0.0743 0.5761 0.035 Uiso 1 1 calc R . . . .
C9 C 0.90402(12) 0.0990(3) 0.48199(15) 0.0303(5) Uani 1 1 d . . . . .
H9A H 0.9480 0.0514 0.5099 0.036 Uiso 1 1 calc R . . . .
C10 C 0.89112(12) 0.1561(3) 0.40042(15) 0.0283(5) Uani 1 1 d . . . . .
C11 C 0.82475(13) 0.2247(4) 0.36016(14) 0.0335(5) Uani 1 1 d . . . . .
HM H 0.8151 0.2607 0.3053 0.040 Uiso 1 1 calc R . . . .
C12 C 0.77258(12) 0.2405(4) 0.40014(14) 0.0324(5) Uani 1 1 d . . . . .
H12 H 0.7288 0.2890 0.3724 0.039 Uiso 1 1 calc R . . . .
C13 C 0.94346(12) 0.1476(3) 0.35601(15) 0.0302(5) Uani 1 1 d . . . . .
C14 C 0.98243(13) 0.1516(4) 0.31284(16) 0.0325(5) Uani 1 1 d . . . . .
C15 C 1.02434(12) 0.1572(3) 0.25588(15) 0.0300(5) Uani 1 1 d . . . . .
C16 C 1.09629(12) 0.2009(4) 0.28150(16) 0.0333(5) Uani 1 1 d . . . . .
HN H 1.1178 0.2271 0.3366 0.040 Uiso 1 1 calc R . . . .
C17 C 1.13555(12) 0.2053(4) 0.22498(17) 0.0359(6) Uani 1 1 d . . . . .
HO H 1.1834 0.2335 0.2416 0.043 Uiso 1 1 calc R . . . .
C18 C 1.10201(13) 0.1670(4) 0.14365(16) 0.0338(5) Uani 1 1 d . . . . .
C19 C 1.03102(13) 0.1269(4) 0.11610(16) 0.0344(5) Uani 1 1 d . . . . .
HP H 1.0097 0.1033 0.0607 0.041 Uiso 1 1 calc R . . . .
C20 C 0.99220(13) 0.1225(3) 0.17281(16) 0.0332(5) Uani 1 1 d . . . . .
HQ H 0.9443 0.0961 0.1554 0.040 Uiso 1 1 calc R . . . .
N1 N 1.14310(12) 0.1697(3) 0.08280(15) 0.0404(5) Uani 1 1 d . . . . .
O1 O 1.20572(11) 0.2098(3) 0.10769(15) 0.0520(6) Uani 1 1 d . . . . .
O2 O 1.11282(12) 0.1299(3) 0.01144(13) 0.0524(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H 1.1000 . ?
B1 B3 1.769(4) . ?
B1 B5 1.767(4) . ?
B1 B7 1.762(4) . ?
B1 C1 1.724(3) . ?
B1 C2 1.734(3) . ?
B2 HA 1.1000 . ?
B2 B4 1.769(4) . ?
B2 B6 1.792(4) . ?
B2 B8 1.774(4) . ?
B2 C1 1.731(4) . ?
B2 C2 1.730(3) . ?
B3 HB 1.1000 . ?
B3 B4 1.781(4) . ?
B3 B7 1.768(4) . ?
B3 B9 1.778(4) . ?
B3 C1 1.711(4) . ?
B4 H4 1.1000 . ?
B4 B8 1.787(4) . ?
B4 B9 1.778(4) . ?
B4 C1 1.709(3) . ?
B5 H5 1.1000 . ?
B5 B6 1.777(4) . ?
B5 B7 1.769(4) . ?
B5 B10 1.776(4) . ?
B5 C2 1.705(3) . ?
B6 H6 1.1000 . ?
B6 B8 1.781(4) . ?
B6 B10 1.783(4) . ?
B6 C2 1.709(3) . ?
B7 HC 1.1000 . ?
B7 B9 1.785(4) . ?
B7 B10 1.785(4) . ?
B8 HD 1.1000 . ?
B8 B9 1.779(4) . ?
B8 B10 1.793(4) . ?
B9 H9 1.1000 . ?
B9 B10 1.785(4) . ?
B10 H10 1.1000 . ?
C1 C2 1.702(3) . ?
C1 C3 1.523(3) . ?
C2 C7 1.506(3) . ?
C3 HE 0.9700 . ?
C3 HF 0.9700 . ?
C3 C4 1.504(3) . ?
C4 H4A 0.9700 . ?
C4 HG 0.9700 . ?
C4 C5 1.527(4) . ?
C5 HH 0.9700 . ?
C5 HI 0.9700 . ?
C5 C6 1.517(4) . ?
C6 HJ 0.9600 . ?
C6 HK 0.9600 . ?
C6 HL 0.9600 . ?
C7 C8 1.391(3) . ?
C7 C12 1.388(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(3) . ?
C9 H9A 0.9300 . ?
C9 C10 1.394(3) . ?
C10 C11 1.389(3) . ?
C10 C13 1.438(3) . ?
C11 HM 0.9300 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.199(4) . ?
C14 C15 1.435(3) . ?
C15 C16 1.402(3) . ?
C15 C20 1.395(4) . ?
C16 HN 0.9300 . ?
C16 C17 1.389(3) . ?
C17 HO 0.9300 . ?
C17 C18 1.380(4) . ?
C18 C19 1.380(4) . ?
C18 N1 1.477(3) . ?
C19 HP 0.9300 . ?
C19 C20 1.385(3) . ?
C20 HQ 0.9300 . ?
N1 O1 1.225(3) . ?
N1 O2 1.224(3) . ?

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
B3 B1 H 121.9 . . ?
B5 B1 H 122.1 . . ?
B5 B1 B3 108.19(19) . . ?
B7 B1 H 122.8 . . ?
B7 B1 B3 60.07(15) . . ?
B7 B1 B5 60.18(15) . . ?
C1 B1 H 123.5 . . ?
C1 B1 B3 58.65(14) . . ?
C1 B1 B5 105.89(19) . . ?
C1 B1 B7 105.52(18) . . ?
C1 B1 C2 58.98(13) . . ?
C2 B1 H 123.7 . . ?
C2 B1 B3 105.95(18) . . ?
C2 B1 B5 58.26(14) . . ?
C2 B1 B7 105.26(19) . . ?
B4 B2 HA 121.7 . . ?
B4 B2 B6 108.33(19) . . ?
B4 B2 B8 60.57(15) . . ?
B6 B2 HA 122.2 . . ?
B8 B2 HA 122.7 . . ?
B8 B2 B6 59.94(15) . . ?
C1 B2 HA 123.7 . . ?
C1 B2 B4 58.46(14) . . ?
C1 B2 B6 105.58(18) . . ?
C1 B2 B8 105.49(19) . . ?
C2 B2 HA 123.9 . . ?
C2 B2 B4 105.89(18) . . ?
C2 B2 B6 58.02(13) . . ?
C2 B2 B8 104.96(18) . . ?
C2 B2 C1 58.92(13) . . ?
B1 B3 HB 121.6 . . ?
B1 B3 B4 107.85(19) . . ?
B1 B3 B9 107.98(19) . . ?
B4 B3 HB 121.6 . . ?
B7 B3 B1 59.77(15) . . ?
B7 B3 HB 121.9 . . ?
B7 B3 B4 108.4(2) . . ?
B7 B3 B9 60.47(16) . . ?
B9 B3 HB 122.2 . . ?
B9 B3 B4 59.96(16) . . ?
C1 B3 B1 59.34(14) . . ?
C1 B3 HB 124.1 . . ?
C1 B3 B4 58.58(15) . . ?
C1 B3 B7 105.82(18) . . ?
C1 B3 B9 105.3(2) . . ?
B2 B4 B3 108.11(17) . . ?
B2 B4 H4 121.4 . . ?
B2 B4 B8 59.83(15) . . ?
B2 B4 B9 107.83(19) . . ?
B3 B4 H4 121.7 . . ?
B3 B4 B8 107.9(2) . . ?
B8 B4 H4 122.2 . . ?
B9 B4 B3 59.95(17) . . ?
B9 B4 H4 122.4 . . ?
B9 B4 B8 59.88(16) . . ?
C1 B4 B2 59.64(14) . . ?
C1 B4 B3 58.68(15) . . ?
C1 B4 H4 123.8 . . ?
C1 B4 B8 105.84(18) . . ?
C1 B4 B9 105.40(19) . . ?
B1 B5 H5 121.2 . . ?
B1 B5 B6 108.56(18) . . ?
B1 B5 B7 59.78(15) . . ?
B1 B5 B10 108.47(18) . . ?
B6 B5 H5 121.4 . . ?
B7 B5 H5 121.9 . . ?
B7 B5 B6 108.58(18) . . ?
B7 B5 B10 60.46(16) . . ?
B10 B5 H5 121.9 . . ?
B10 B5 B6 60.25(16) . . ?
C2 B5 B1 59.91(14) . . ?
C2 B5 H5 123.6 . . ?
C2 B5 B6 58.74(14) . . ?
C2 B5 B7 106.23(18) . . ?
C2 B5 B10 105.94(18) . . ?
B2 B6 H6 121.9 . . ?
B5 B6 B2 107.32(19) . . ?
B5 B6 H6 122.0 . . ?
B5 B6 B8 107.81(19) . . ?
B5 B6 B10 59.84(15) . . ?
B8 B6 B2 59.53(15) . . ?
B8 B6 H6 122.2 . . ?
B8 B6 B10 60.41(16) . . ?
B10 B6 B2 107.79(18) . . ?
B10 B6 H6 122.1 . . ?
C2 B6 B2 59.19(14) . . ?
C2 B6 B5 58.51(14) . . ?
C2 B6 H6 124.0 . . ?
C2 B6 B8 105.55(18) . . ?
C2 B6 B10 105.43(19) . . ?
B1 B7 B3 60.16(15) . . ?
B1 B7 B5 60.04(15) . . ?
B1 B7 HC 121.6 . . ?
B1 B7 B9 108.0(2) . . ?
B1 B7 B10 108.3(2) . . ?
B3 B7 B5 108.15(19) . . ?
B3 B7 HC 121.4 . . ?
B3 B7 B9 60.06(16) . . ?
B3 B7 B10 108.4(2) . . ?
B5 B7 HC 121.9 . . ?
B5 B7 B9 107.7(2) . . ?
B5 B7 B10 59.95(16) . . ?
B9 B7 HC 121.9 . . ?
B10 B7 HC 121.5 . . ?
B10 B7 B9 59.99(16) . . ?
B2 B8 B4 59.60(15) . . ?
B2 B8 B6 60.53(15) . . ?
B2 B8 HD 121.7 . . ?
B2 B8 B9 107.6(2) . . ?
B2 B8 B10 108.16(18) . . ?
B4 B8 HD 121.9 . . ?
B4 B8 B10 107.8(2) . . ?
B6 B8 B4 108.04(18) . . ?
B6 B8 HD 121.6 . . ?
B6 B8 B10 59.86(15) . . ?
B9 B8 B4 59.83(16) . . ?
B9 B8 B6 107.8(2) . . ?
B9 B8 HD 122.0 . . ?
B9 B8 B10 59.95(16) . . ?
B10 B8 HD 121.7 . . ?
B3 B9 B4 60.09(16) . . ?
B3 B9 B7 59.47(16) . . ?
B3 B9 B8 108.3(2) . . ?
B3 B9 H9 121.9 . . ?
B3 B9 B10 107.95(19) . . ?
B4 B9 B7 107.68(19) . . ?
B4 B9 B8 60.29(17) . . ?
B4 B9 H9 121.5 . . ?
B4 B9 B10 108.55(19) . . ?
B7 B9 H9 122.1 . . ?
B8 B9 B7 108.10(19) . . ?
B8 B9 H9 121.4 . . ?
B8 B9 B10 60.41(16) . . ?
B10 B9 B7 59.99(17) . . ?
B10 B9 H9 121.4 . . ?
B5 B10 B6 59.90(15) . . ?
B5 B10 B7 59.59(16) . . ?
B5 B10 B8 107.33(19) . . ?
B5 B10 B9 107.4(2) . . ?
B5 B10 H10 122.1 . . ?
B6 B10 B7 107.61(19) . . ?
B6 B10 B8 59.73(15) . . ?
B6 B10 B9 107.5(2) . . ?
B6 B10 H10 121.9 . . ?
B7 B10 B8 107.5(2) . . ?
B7 B10 B9 60.02(16) . . ?
B7 B10 H10 121.9 . . ?
B8 B10 H10 122.1 . . ?
B9 B10 B8 59.64(16) . . ?
B9 B10 H10 122.0 . . ?
B1 C1 B2 112.55(18) . . ?
B3 C1 B1 62.00(15) . . ?
B3 C1 B2 113.23(19) . . ?
B4 C1 B1 113.39(18) . . ?
B4 C1 B2 61.90(15) . . ?
B4 C1 B3 62.74(16) . . ?
C2 C1 B1 60.82(13) . . ?
C2 C1 B2 60.52(14) . . ?
C2 C1 B3 110.06(18) . . ?
C2 C1 B4 109.90(18) . . ?
C3 C1 B1 113.3(2) . . ?
C3 C1 B2 122.3(2) . . ?
C3 C1 B3 118.3(2) . . ?
C3 C1 B4 124.00(19) . . ?
C3 C1 C2 118.93(18) . . ?
B2 C2 B1 112.04(17) . . ?
B5 C2 B1 61.83(15) . . ?
B5 C2 B2 113.61(18) . . ?
B5 C2 B6 62.74(15) . . ?
B6 C2 B1 113.37(18) . . ?
B6 C2 B2 62.78(15) . . ?
C1 C2 B1 60.20(13) . . ?
C1 C2 B2 60.55(14) . . ?
C1 C2 B5 109.71(17) . . ?
C1 C2 B6 110.65(16) . . ?
C7 C2 B1 116.35(18) . . ?
C7 C2 B2 119.51(18) . . ?
C7 C2 B5 120.03(17) . . ?
C7 C2 B6 121.81(19) . . ?
C7 C2 C1 119.11(18) . . ?
C1 C3 HE 108.3 . . ?
C1 C3 HF 108.3 . . ?
HE C3 HF 107.4 . . ?
C4 C3 C1 115.9(2) . . ?
C4 C3 HE 108.3 . . ?
C4 C3 HF 108.3 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 HG 109.4 . . ?
C3 C4 C5 111.2(2) . . ?
H4A C4 HG 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 HG 109.4 . . ?
C4 C5 HH 109.6 . . ?
C4 C5 HI 109.6 . . ?
HH C5 HI 108.1 . . ?
C6 C5 C4 110.4(2) . . ?
C6 C5 HH 109.6 . . ?
C6 C5 HI 109.6 . . ?
C5 C6 HJ 109.5 . . ?
C5 C6 HK 109.5 . . ?
C5 C6 HL 109.5 . . ?
HJ C6 HK 109.5 . . ?
HJ C6 HL 109.5 . . ?
HK C6 HL 109.5 . . ?
C8 C7 C2 119.8(2) . . ?
C12 C7 C2 121.5(2) . . ?
C12 C7 C8 118.7(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9A 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C13 123.0(2) . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 C13 118.5(2) . . ?
C10 C11 HM 119.4 . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 HM 119.4 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C10 173.2(3) . . ?
C13 C14 C15 175.6(3) . . ?
C16 C15 C14 121.5(2) . . ?
C20 C15 C14 119.1(2) . . ?
C20 C15 C16 119.4(2) . . ?
C15 C16 HN 119.9 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 HN 119.9 . . ?
C16 C17 HO 120.8 . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 HO 120.8 . . ?
C17 C18 C19 122.7(2) . . ?
C17 C18 N1 119.2(2) . . ?
C19 C18 N1 118.1(2) . . ?
C18 C19 HP 120.8 . . ?
C18 C19 C20 118.5(2) . . ?
C20 C19 HP 120.8 . . ?
C15 C20 HQ 119.7 . . ?
C19 C20 C15 120.6(2) . . ?
C19 C20 HQ 119.7 . . ?
O1 N1 C18 117.4(2) . . ?
O2 N1 C18 118.2(2) . . ?
O2 N1 O1 124.4(2) . . ?

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
B1 B3 B4 B2 -0.3(3) . . . . ?
B1 B3 B4 B8 -63.6(2) . . . . ?
B1 B3 B4 B9 -100.9(2) . . . . ?
B1 B3 B4 C1 34.46(18) . . . . ?
B1 B3 B7 B5 37.45(19) . . . . ?
B1 B3 B7 B9 137.8(2) . . . . ?
B1 B3 B7 B10 101.0(2) . . . . ?
B1 B3 B9 B4 100.6(2) . . . . ?
B1 B3 B9 B7 -37.60(19) . . . . ?
B1 B3 B9 B8 63.1(2) . . . . ?
B1 B3 B9 B10 -0.9(3) . . . . ?
B1 B3 C1 B2 -104.1(2) . . . . ?
B1 B3 C1 B4 -141.2(2) . . . . ?
B1 B3 C1 C2 -38.56(18) . . . . ?
B1 B3 C1 C3 102.8(2) . . . . ?
B1 B5 B6 B2 0.2(2) . . . . ?
B1 B5 B6 B8 63.0(2) . . . . ?
B1 B5 B6 B10 101.13(19) . . . . ?
B1 B5 B6 C2 -34.67(16) . . . . ?
B1 B5 B7 B3 -37.51(19) . . . . ?
B1 B5 B7 B9 -101.0(2) . . . . ?
B1 B5 B7 B10 -138.7(2) . . . . ?
B1 B5 B10 B6 -101.3(2) . . . . ?
B1 B5 B10 B7 36.93(18) . . . . ?
B1 B5 B10 B8 -63.6(2) . . . . ?
B1 B5 B10 B9 -0.8(3) . . . . ?
B1 B5 C2 B2 103.3(2) . . . . ?
B1 B5 C2 B6 141.45(17) . . . . ?
B1 B5 C2 C1 37.74(17) . . . . ?
B1 B5 C2 C7 -105.8(2) . . . . ?
B1 B7 B9 B3 37.77(19) . . . . ?
B1 B7 B9 B4 0.5(3) . . . . ?
B1 B7 B9 B8 -63.2(3) . . . . ?
B1 B7 B9 B10 -101.2(2) . . . . ?
B1 B7 B10 B5 -37.00(17) . . . . ?
B1 B7 B10 B6 0.2(3) . . . . ?
B1 B7 B10 B8 63.2(2) . . . . ?
B1 B7 B10 B9 100.6(2) . . . . ?
B1 C1 C2 B2 -145.09(19) . . . . ?
B1 C1 C2 B5 -38.45(18) . . . . ?
B1 C1 C2 B6 -105.8(2) . . . . ?
B1 C1 C2 C7 105.5(2) . . . . ?
B1 C1 C3 C4 -176.0(2) . . . . ?
B1 C2 C7 C8 -41.3(3) . . . . ?
B1 C2 C7 C12 140.8(2) . . . . ?
B2 B4 B8 B6 -37.73(18) . . . . ?
B2 B4 B8 B9 -138.31(19) . . . . ?
B2 B4 B8 B10 -101.00(19) . . . . ?
B2 B4 B9 B3 -101.0(2) . . . . ?
B2 B4 B9 B7 -64.0(2) . . . . ?
B2 B4 B9 B8 37.16(18) . . . . ?
B2 B4 B9 B10 -0.5(3) . . . . ?
B2 B4 C1 B1 104.0(2) . . . . ?
B2 B4 C1 B3 141.08(19) . . . . ?
B2 B4 C1 C2 38.14(17) . . . . ?
B2 B4 C1 C3 -111.7(3) . . . . ?
B2 B6 B8 B4 37.32(19) . . . . ?
B2 B6 B8 B9 100.6(2) . . . . ?
B2 B6 B8 B10 137.9(2) . . . . ?
B2 B6 B10 B5 100.1(2) . . . . ?
B2 B6 B10 B7 63.0(2) . . . . ?
B2 B6 B10 B8 -37.37(18) . . . . ?
B2 B6 B10 B9 -0.3(3) . . . . ?
B2 B6 C2 B1 -103.74(19) . . . . ?
B2 B6 C2 B5 -140.50(18) . . . . ?
B2 B6 C2 C1 -38.31(17) . . . . ?
B2 B6 C2 C7 109.4(2) . . . . ?
B2 B8 B9 B3 0.5(3) . . . . ?
B2 B8 B9 B4 -37.00(17) . . . . ?
B2 B8 B9 B7 63.4(2) . . . . ?
B2 B8 B9 B10 101.2(2) . . . . ?
B2 B8 B10 B5 0.1(3) . . . . ?
B2 B8 B10 B6 37.91(19) . . . . ?
B2 B8 B10 B7 -62.6(2) . . . . ?
B2 B8 B10 B9 -100.3(2) . . . . ?
B2 C1 C2 B1 145.09(19) . . . . ?
B2 C1 C2 B5 106.6(2) . . . . ?
B2 C1 C2 B6 39.28(18) . . . . ?
B2 C1 C2 C7 -109.5(2) . . . . ?
B2 C1 C3 C4 -36.1(3) . . . . ?
B2 C2 C7 C8 179.1(2) . . . . ?
B2 C2 C7 C12 1.2(3) . . . . ?
B3 B1 B5 B6 -63.7(2) . . . . ?
B3 B1 B5 B7 37.47(19) . . . . ?
B3 B1 B5 B10 0.2(3) . . . . ?
B3 B1 B5 C2 -97.87(19) . . . . ?
B3 B1 B7 B5 -138.2(2) . . . . ?
B3 B1 B7 B9 -37.73(19) . . . . ?
B3 B1 B7 B10 -101.2(2) . . . . ?
B3 B1 C1 B2 105.2(2) . . . . ?
B3 B1 C1 B4 37.3(2) . . . . ?
B3 B1 C1 C2 137.88(19) . . . . ?
B3 B1 C1 C3 -110.8(2) . . . . ?
B3 B1 C2 B2 -4.0(2) . . . . ?
B3 B1 C2 B5 101.8(2) . . . . ?
B3 B1 C2 B6 64.7(2) . . . . ?
B3 B1 C2 C1 -36.56(17) . . . . ?
B3 B1 C2 C7 -146.56(19) . . . . ?
B3 B4 B8 B2 100.98(19) . . . . ?
B3 B4 B8 B6 63.3(2) . . . . ?
B3 B4 B8 B9 -37.33(18) . . . . ?
B3 B4 B8 B10 0.0(2) . . . . ?
B3 B4 B9 B7 37.02(19) . . . . ?
B3 B4 B9 B8 138.18(19) . . . . ?
B3 B4 B9 B10 100.5(2) . . . . ?
B3 B4 C1 B1 -37.04(19) . . . . ?
B3 B4 C1 B2 -141.08(19) . . . . ?
B3 B4 C1 C2 -102.9(2) . . . . ?
B3 B4 C1 C3 107.2(3) . . . . ?
B3 B7 B9 B4 -37.30(19) . . . . ?
B3 B7 B9 B8 -101.0(2) . . . . ?
B3 B7 B9 B10 -138.9(2) . . . . ?
B3 B7 B10 B5 -100.8(2) . . . . ?
B3 B7 B10 B6 -63.5(2) . . . . ?
B3 B7 B10 B8 -0.6(2) . . . . ?
B3 B7 B10 B9 36.88(18) . . . . ?
B3 B9 B10 B5 1.0(3) . . . . ?
B3 B9 B10 B6 64.1(3) . . . . ?
B3 B9 B10 B7 -36.51(19) . . . . ?
B3 B9 B10 B8 101.3(2) . . . . ?
B3 C1 C2 B1 39.08(18) . . . . ?
B3 C1 C2 B2 -106.0(2) . . . . ?
B3 C1 C2 B5 0.6(2) . . . . ?
B3 C1 C2 B6 -66.7(2) . . . . ?
B3 C1 C2 C7 144.5(2) . . . . ?
B3 C1 C3 C4 114.4(3) . . . . ?
B4 B2 B6 B5 63.0(2) . . . . ?
B4 B2 B6 B8 -37.82(19) . . . . ?
B4 B2 B6 B10 -0.1(2) . . . . ?
B4 B2 B6 C2 97.65(19) . . . . ?
B4 B2 B8 B6 138.1(2) . . . . ?
B4 B2 B8 B9 37.11(18) . . . . ?
B4 B2 B8 B10 100.4(2) . . . . ?
B4 B2 C1 B1 -105.4(2) . . . . ?
B4 B2 C1 B3 -37.42(18) . . . . ?
B4 B2 C1 C2 -138.16(19) . . . . ?
B4 B2 C1 C3 114.4(2) . . . . ?
B4 B2 C2 B1 3.8(2) . . . . ?
B4 B2 C2 B5 -63.9(2) . . . . ?
B4 B2 C2 B6 -102.0(2) . . . . ?
B4 B2 C2 C1 36.24(17) . . . . ?
B4 B2 C2 C7 145.0(2) . . . . ?
B4 B3 B7 B1 -100.4(2) . . . . ?
B4 B3 B7 B5 -62.9(2) . . . . ?
B4 B3 B7 B9 37.41(18) . . . . ?
B4 B3 B7 B10 0.6(2) . . . . ?
B4 B3 B9 B7 -138.2(2) . . . . ?
B4 B3 B9 B8 -37.59(18) . . . . ?
B4 B3 B9 B10 -101.5(2) . . . . ?
B4 B3 C1 B1 141.2(2) . . . . ?
B4 B3 C1 B2 37.09(18) . . . . ?
B4 B3 C1 C2 102.7(2) . . . . ?
B4 B3 C1 C3 -115.9(2) . . . . ?
B4 B8 B9 B3 37.50(17) . . . . ?
B4 B8 B9 B7 100.4(2) . . . . ?
B4 B8 B9 B10 138.19(19) . . . . ?
B4 B8 B10 B5 63.1(2) . . . . ?
B4 B8 B10 B6 100.9(2) . . . . ?
B4 B8 B10 B7 0.4(2) . . . . ?
B4 B8 B10 B9 -37.26(18) . . . . ?
B4 B9 B10 B5 -62.6(3) . . . . ?
B4 B9 B10 B6 0.5(3) . . . . ?
B4 B9 B10 B7 -100.1(2) . . . . ?
B4 B9 B10 B8 37.64(19) . . . . ?
B4 C1 C2 B1 106.4(2) . . . . ?
B4 C1 C2 B2 -38.74(18) . . . . ?
B4 C1 C2 B5 67.9(2) . . . . ?
B4 C1 C2 B6 0.5(2) . . . . ?
B4 C1 C2 C7 -148.2(2) . . . . ?
B4 C1 C3 C4 39.7(4) . . . . ?
B5 B1 B3 B4 63.7(2) . . . . ?
B5 B1 B3 B7 -37.52(19) . . . . ?
B5 B1 B3 B9 0.4(3) . . . . ?
B5 B1 B3 C1 97.9(2) . . . . ?
B5 B1 B7 B3 138.2(2) . . . . ?
B5 B1 B7 B9 100.4(2) . . . . ?
B5 B1 B7 B10 36.96(18) . . . . ?
B5 B1 C1 B2 3.3(2) . . . . ?
B5 B1 C1 B3 -101.9(2) . . . . ?
B5 B1 C1 B4 -64.6(2) . . . . ?
B5 B1 C1 C2 35.96(15) . . . . ?
B5 B1 C1 C3 147.2(2) . . . . ?
B5 B1 C2 B2 -105.9(2) . . . . ?
B5 B1 C2 B6 -37.12(17) . . . . ?
B5 B1 C2 C1 -138.39(18) . . . . ?
B5 B1 C2 C7 111.6(2) . . . . ?
B5 B6 B8 B2 -100.0(2) . . . . ?
B5 B6 B8 B4 -62.7(2) . . . . ?
B5 B6 B8 B9 0.5(3) . . . . ?
B5 B6 B8 B10 37.88(19) . . . . ?
B5 B6 B10 B7 -37.08(18) . . . . ?
B5 B6 B10 B8 -137.5(2) . . . . ?
B5 B6 B10 B9 -100.4(2) . . . . ?
B5 B6 C2 B1 36.76(17) . . . . ?
B5 B6 C2 B2 140.50(18) . . . . ?
B5 B6 C2 C1 102.19(19) . . . . ?
B5 B6 C2 C7 -110.1(2) . . . . ?
B5 B7 B9 B3 101.2(2) . . . . ?
B5 B7 B9 B4 63.9(3) . . . . ?
B5 B7 B9 B8 0.2(3) . . . . ?
B5 B7 B9 B10 -37.75(19) . . . . ?
B5 B7 B10 B6 37.22(17) . . . . ?
B5 B7 B10 B8 100.2(2) . . . . ?
B5 B7 B10 B9 137.6(2) . . . . ?
B5 C2 C7 C8 29.9(3) . . . . ?
B5 C2 C7 C12 -148.0(2) . . . . ?
B6 B2 B4 B3 -63.0(2) . . . . ?
B6 B2 B4 B8 37.54(18) . . . . ?
B6 B2 B4 B9 0.4(3) . . . . ?
B6 B2 B4 C1 -97.39(19) . . . . ?
B6 B2 B8 B4 -138.1(2) . . . . ?
B6 B2 B8 B9 -101.0(2) . . . . ?
B6 B2 B8 B10 -37.62(19) . . . . ?
B6 B2 C1 B1 -3.2(2) . . . . ?
B6 B2 C1 B3 64.8(2) . . . . ?
B6 B2 C1 B4 102.24(19) . . . . ?
B6 B2 C1 C2 -35.92(15) . . . . ?
B6 B2 C1 C3 -143.4(2) . . . . ?
B6 B2 C2 B1 105.8(2) . . . . ?
B6 B2 C2 B5 38.10(18) . . . . ?
B6 B2 C2 C1 138.23(18) . . . . ?
B6 B2 C2 C7 -113.0(2) . . . . ?
B6 B5 B7 B1 101.1(2) . . . . ?
B6 B5 B7 B3 63.6(3) . . . . ?
B6 B5 B7 B9 0.2(3) . . . . ?
B6 B5 B7 B10 -37.61(18) . . . . ?
B6 B5 B10 B7 138.2(2) . . . . ?
B6 B5 B10 B8 37.71(19) . . . . ?
B6 B5 B10 B9 100.5(2) . . . . ?
B6 B5 C2 B1 -141.45(17) . . . . ?
B6 B5 C2 B2 -38.12(18) . . . . ?
B6 B5 C2 C1 -103.70(18) . . . . ?
B6 B5 C2 C7 112.8(2) . . . . ?
B6 B8 B9 B3 -63.4(2) . . . . ?
B6 B8 B9 B4 -100.9(2) . . . . ?
B6 B8 B9 B7 -0.5(3) . . . . ?
B6 B8 B9 B10 37.29(19) . . . . ?
B6 B8 B10 B5 -37.79(18) . . . . ?
B6 B8 B10 B7 -100.6(2) . . . . ?
B6 B8 B10 B9 -138.2(2) . . . . ?
B6 C2 C7 C8 104.6(3) . . . . ?
B6 C2 C7 C12 -73.3(3) . . . . ?
B7 B1 B3 B4 101.3(2) . . . . ?
B7 B1 B3 B9 37.9(2) . . . . ?
B7 B1 B3 C1 135.4(2) . . . . ?
B7 B1 B5 B6 -101.1(2) . . . . ?
B7 B1 B5 B10 -37.23(19) . . . . ?
B7 B1 B5 C2 -135.34(19) . . . . ?
B7 B1 C1 B2 66.1(2) . . . . ?
B7 B1 C1 B3 -39.15(19) . . . . ?
B7 B1 C1 B4 -1.8(3) . . . . ?
B7 B1 C1 C2 98.73(19) . . . . ?
B7 B1 C1 C3 -150.0(2) . . . . ?
B7 B1 C2 B2 -66.7(2) . . . . ?
B7 B1 C2 B5 39.21(16) . . . . ?
B7 B1 C2 B6 2.1(2) . . . . ?
B7 B1 C2 C1 -99.18(18) . . . . ?
B7 B1 C2 C7 150.82(18) . . . . ?
B7 B3 B4 B2 62.9(2) . . . . ?
B7 B3 B4 B8 -0.3(2) . . . . ?
B7 B3 B4 B9 -37.63(18) . . . . ?
B7 B3 B4 C1 97.7(2) . . . . ?
B7 B3 B9 B4 138.2(2) . . . . ?
B7 B3 B9 B8 100.7(2) . . . . ?
B7 B3 B9 B10 36.73(19) . . . . ?
B7 B3 C1 B1 39.08(19) . . . . ?
B7 B3 C1 B2 -65.1(2) . . . . ?
B7 B3 C1 B4 -102.2(2) . . . . ?
B7 B3 C1 C2 0.5(3) . . . . ?
B7 B3 C1 C3 141.9(2) . . . . ?
B7 B5 B6 B2 -63.2(2) . . . . ?
B7 B5 B6 B8 -0.4(3) . . . . ?
B7 B5 B6 B10 37.70(19) . . . . ?
B7 B5 B6 C2 -98.1(2) . . . . ?
B7 B5 B10 B6 -138.2(2) . . . . ?
B7 B5 B10 B8 -100.5(2) . . . . ?
B7 B5 B10 B9 -37.71(19) . . . . ?
B7 B5 C2 B1 -39.24(18) . . . . ?
B7 B5 C2 B2 64.1(2) . . . . ?
B7 B5 C2 B6 102.2(2) . . . . ?
B7 B5 C2 C1 -1.5(2) . . . . ?
B7 B5 C2 C7 -145.0(2) . . . . ?
B7 B9 B10 B5 37.52(19) . . . . ?
B7 B9 B10 B6 100.6(2) . . . . ?
B7 B9 B10 B8 137.8(2) . . . . ?
B8 B2 B4 B3 -100.5(2) . . . . ?
B8 B2 B4 B9 -37.18(19) . . . . ?
B8 B2 B4 C1 -134.9(2) . . . . ?
B8 B2 B6 B5 100.8(2) . . . . ?
B8 B2 B6 B10 37.76(19) . . . . ?
B8 B2 B6 C2 135.5(2) . . . . ?
B8 B2 C1 B1 -65.6(2) . . . . ?
B8 B2 C1 B3 2.4(2) . . . . ?
B8 B2 C1 B4 39.78(17) . . . . ?
B8 B2 C1 C2 -98.38(19) . . . . ?
B8 B2 C1 C3 154.1(2) . . . . ?
B8 B2 C2 B1 66.9(2) . . . . ?
B8 B2 C2 B5 -0.8(3) . . . . ?
B8 B2 C2 B6 -38.92(18) . . . . ?
B8 B2 C2 C1 99.3(2) . . . . ?
B8 B2 C2 C7 -151.9(2) . . . . ?
B8 B4 B9 B3 -138.18(19) . . . . ?
B8 B4 B9 B7 -101.2(2) . . . . ?
B8 B4 B9 B10 -37.69(19) . . . . ?
B8 B4 C1 B1 64.5(2) . . . . ?
B8 B4 C1 B2 -39.51(18) . . . . ?
B8 B4 C1 B3 101.6(2) . . . . ?
B8 B4 C1 C2 -1.4(3) . . . . ?
B8 B4 C1 C3 -151.2(2) . . . . ?
B8 B6 B10 B5 137.5(2) . . . . ?
B8 B6 B10 B7 100.4(2) . . . . ?
B8 B6 B10 B9 37.11(19) . . . . ?
B8 B6 C2 B1 -64.9(2) . . . . ?
B8 B6 C2 B2 38.86(18) . . . . ?
B8 B6 C2 B5 -101.6(2) . . . . ?
B8 B6 C2 C1 0.5(2) . . . . ?
B8 B6 C2 C7 148.3(2) . . . . ?
B8 B9 B10 B5 -100.3(2) . . . . ?
B8 B9 B10 B6 -37.15(19) . . . . ?
B8 B9 B10 B7 -137.8(2) . . . . ?
B9 B3 B4 B2 100.5(2) . . . . ?
B9 B3 B4 B8 37.30(17) . . . . ?
B9 B3 B4 C1 135.32(19) . . . . ?
B9 B3 B7 B1 -137.8(2) . . . . ?
B9 B3 B7 B5 -100.4(2) . . . . ?
B9 B3 B7 B10 -36.85(19) . . . . ?
B9 B3 C1 B1 102.1(2) . . . . ?
B9 B3 C1 B2 -2.0(2) . . . . ?
B9 B3 C1 B4 -39.13(18) . . . . ?
B9 B3 C1 C2 63.5(2) . . . . ?
B9 B3 C1 C3 -155.1(2) . . . . ?
B9 B4 B8 B2 138.31(19) . . . . ?
B9 B4 B8 B6 100.6(2) . . . . ?
B9 B4 B8 B10 37.31(17) . . . . ?
B9 B4 C1 B1 2.1(3) . . . . ?
B9 B4 C1 B2 -101.9(2) . . . . ?
B9 B4 C1 B3 39.14(19) . . . . ?
B9 B4 C1 C2 -63.8(2) . . . . ?
B9 B4 C1 C3 146.3(2) . . . . ?
B9 B7 B10 B5 -137.6(2) . . . . ?
B9 B7 B10 B6 -100.4(2) . . . . ?
B9 B7 B10 B8 -37.45(18) . . . . ?
B9 B8 B10 B5 100.4(2) . . . . ?
B9 B8 B10 B6 138.2(2) . . . . ?
B9 B8 B10 B7 37.62(18) . . . . ?
B10 B5 B6 B2 -100.89(19) . . . . ?
B10 B5 B6 B8 -38.13(18) . . . . ?
B10 B5 B6 C2 -135.80(19) . . . . ?
B10 B5 B7 B1 138.7(2) . . . . ?
B10 B5 B7 B3 101.2(2) . . . . ?
B10 B5 B7 B9 37.76(19) . . . . ?
B10 B5 C2 B1 -102.43(19) . . . . ?
B10 B5 C2 B2 0.9(2) . . . . ?
B10 B5 C2 B6 39.02(18) . . . . ?
B10 B5 C2 C1 -64.7(2) . . . . ?
B10 B5 C2 C7 151.8(2) . . . . ?
B10 B6 B8 B2 -137.9(2) . . . . ?
B10 B6 B8 B4 -100.6(2) . . . . ?
B10 B6 B8 B9 -37.33(19) . . . . ?
B10 B6 C2 B1 -2.0(2) . . . . ?
B10 B6 C2 B2 101.79(19) . . . . ?
B10 B6 C2 B5 -38.71(17) . . . . ?
B10 B6 C2 C1 63.5(2) . . . . ?
B10 B6 C2 C7 -148.8(2) . . . . ?
B10 B7 B9 B3 138.9(2) . . . . ?
B10 B7 B9 B4 101.6(2) . . . . ?
B10 B7 B9 B8 37.93(19) . . . . ?
B10 B8 B9 B3 -100.7(2) . . . . ?
B10 B8 B9 B4 -138.19(19) . . . . ?
B10 B8 B9 B7 -37.75(19) . . . . ?
C1 B1 B3 B4 -34.14(18) . . . . ?
C1 B1 B3 B7 -135.4(2) . . . . ?
C1 B1 B3 B9 -97.5(2) . . . . ?
C1 B1 B5 B6 -2.1(2) . . . . ?
C1 B1 B5 B7 99.06(19) . . . . ?
C1 B1 B5 B10 61.8(2) . . . . ?
C1 B1 B5 C2 -36.28(15) . . . . ?
C1 B1 B7 B3 38.47(18) . . . . ?
C1 B1 B7 B5 -99.69(19) . . . . ?
C1 B1 B7 B9 0.7(3) . . . . ?
C1 B1 B7 B10 -62.7(2) . . . . ?
C1 B1 C2 B2 32.52(17) . . . . ?
C1 B1 C2 B5 138.39(18) . . . . ?
C1 B1 C2 B6 101.26(19) . . . . ?
C1 B1 C2 C7 -110.0(2) . . . . ?
C1 B2 B4 B3 34.38(18) . . . . ?
C1 B2 B4 B8 134.9(2) . . . . ?
C1 B2 B4 B9 97.7(2) . . . . ?
C1 B2 B6 B5 1.7(2) . . . . ?
C1 B2 B6 B8 -99.2(2) . . . . ?
C1 B2 B6 B10 -61.4(2) . . . . ?
C1 B2 B6 C2 36.32(15) . . . . ?
C1 B2 B8 B4 -38.76(17) . . . . ?
C1 B2 B8 B6 99.30(19) . . . . ?
C1 B2 B8 B9 -1.7(2) . . . . ?
C1 B2 B8 B10 61.7(2) . . . . ?
C1 B2 C2 B1 -32.39(17) . . . . ?
C1 B2 C2 B5 -100.1(2) . . . . ?
C1 B2 C2 B6 -138.23(18) . . . . ?
C1 B2 C2 C7 108.8(2) . . . . ?
C1 B3 B4 B2 -34.78(17) . . . . ?
C1 B3 B4 B8 -98.03(19) . . . . ?
C1 B3 B4 B9 -135.32(19) . . . . ?
C1 B3 B7 B1 -38.87(18) . . . . ?
C1 B3 B7 B5 -1.4(3) . . . . ?
C1 B3 B7 B9 98.9(2) . . . . ?
C1 B3 B7 B10 62.1(2) . . . . ?
C1 B3 B9 B4 38.47(17) . . . . ?
C1 B3 B9 B7 -99.77(19) . . . . ?
C1 B3 B9 B8 0.9(2) . . . . ?
C1 B3 B9 B10 -63.0(2) . . . . ?
C1 B4 B8 B2 39.42(18) . . . . ?
C1 B4 B8 B6 1.7(3) . . . . ?
C1 B4 B8 B9 -98.9(2) . . . . ?
C1 B4 B8 B10 -61.6(2) . . . . ?
C1 B4 B9 B3 -38.54(18) . . . . ?
C1 B4 B9 B7 -1.5(3) . . . . ?
C1 B4 B9 B8 99.6(2) . . . . ?
C1 B4 B9 B10 61.9(3) . . . . ?
C1 C2 C7 C8 -110.2(2) . . . . ?
C1 C2 C7 C12 71.9(3) . . . . ?
C1 C3 C4 C5 -172.7(2) . . . . ?
C2 B1 B3 B4 2.6(3) . . . . ?
C2 B1 B3 B7 -98.7(2) . . . . ?
C2 B1 B3 B9 -60.8(2) . . . . ?
C2 B1 B3 C1 36.71(17) . . . . ?
C2 B1 B5 B6 34.19(15) . . . . ?
C2 B1 B5 B7 135.34(19) . . . . ?
C2 B1 B5 B10 98.1(2) . . . . ?
C2 B1 B7 B3 99.88(19) . . . . ?
C2 B1 B7 B5 -38.29(16) . . . . ?
C2 B1 B7 B9 62.2(2) . . . . ?
C2 B1 B7 B10 -1.3(2) . . . . ?
C2 B1 C1 B2 -32.64(17) . . . . ?
C2 B1 C1 B3 -137.88(19) . . . . ?
C2 B1 C1 B4 -100.6(2) . . . . ?
C2 B1 C1 C3 111.3(2) . . . . ?
C2 B2 B4 B3 -2.1(2) . . . . ?
C2 B2 B4 B8 98.5(2) . . . . ?
C2 B2 B4 B9 61.3(2) . . . . ?
C2 B2 B4 C1 -36.45(16) . . . . ?
C2 B2 B6 B5 -34.62(16) . . . . ?
C2 B2 B6 B8 -135.5(2) . . . . ?
C2 B2 B6 B10 -97.7(2) . . . . ?
C2 B2 B8 B4 -100.1(2) . . . . ?
C2 B2 B8 B6 38.01(17) . . . . ?
C2 B2 B8 B9 -62.9(2) . . . . ?
C2 B2 B8 B10 0.4(3) . . . . ?
C2 B2 C1 B1 32.75(17) . . . . ?
C2 B2 C1 B3 100.73(19) . . . . ?
C2 B2 C1 B4 138.16(19) . . . . ?
C2 B2 C1 C3 -107.5(2) . . . . ?
C2 B5 B6 B2 34.91(16) . . . . ?
C2 B5 B6 B8 97.66(19) . . . . ?
C2 B5 B6 B10 135.80(19) . . . . ?
C2 B5 B7 B1 39.30(17) . . . . ?
C2 B5 B7 B3 1.8(3) . . . . ?
C2 B5 B7 B9 -61.7(2) . . . . ?
C2 B5 B7 B10 -99.4(2) . . . . ?
C2 B5 B10 B6 -38.31(17) . . . . ?
C2 B5 B10 B7 99.9(2) . . . . ?
C2 B5 B10 B8 -0.6(2) . . . . ?
C2 B5 B10 B9 62.2(2) . . . . ?
C2 B6 B8 B2 -38.70(18) . . . . ?
C2 B6 B8 B4 -1.4(3) . . . . ?
C2 B6 B8 B9 61.9(2) . . . . ?
C2 B6 B8 B10 99.2(2) . . . . ?
C2 B6 B10 B5 38.08(16) . . . . ?
C2 B6 B10 B7 1.0(2) . . . . ?
C2 B6 B10 B8 -99.4(2) . . . . ?
C2 B6 B10 B9 -62.3(2) . . . . ?
C2 C1 C3 C4 -107.6(2) . . . . ?
C2 C7 C8 C9 -177.7(2) . . . . ?
C2 C7 C12 C11 178.3(2) . . . . ?
C3 C1 C2 B1 -102.0(2) . . . . ?
C3 C1 C2 B2 112.9(2) . . . . ?
C3 C1 C2 B5 -140.5(2) . . . . ?
C3 C1 C2 B6 152.1(2) . . . . ?
C3 C1 C2 C7 3.4(3) . . . . ?
C3 C4 C5 C6 178.8(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C7 C12 C11 0.4(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C8 C9 C10 C13 179.2(2) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C10 C11 C12 C7 -1.3(4) . . . . ?
C12 C7 C8 C9 0.3(4) . . . . ?
C13 C10 C11 C12 -178.5(2) . . . . ?
C14 C15 C16 C17 -180.0(2) . . . . ?
C14 C15 C20 C19 179.9(2) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C15 C20 C19 1.4(4) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C16 C17 C18 N1 -179.5(2) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C17 C18 N1 O1 -1.3(4) . . . . ?
C17 C18 N1 O2 177.9(2) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C19 C18 N1 O1 178.4(2) . . . . ?
C19 C18 N1 O2 -2.5(4) . . . . ?
C20 C15 C16 C17 -1.5(4) . . . . ?
N1 C18 C19 C20 179.4(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_GM469
_database_code_depnum_ccdc_archive 'CCDC 1935868'
loop_
_audit_author_name
_audit_author_address
'Graeme Moxey'
;Australian National Univeristy
Australia
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H23 B10 I'
_chemical_formula_sum            'C12 H23 B10 I'
_chemical_formula_weight         402.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 B10 I1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.66445(9)
_cell_length_b                   24.0864(3)
_cell_length_c                   9.93244(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.4799(10)
_cell_angle_gamma                90
_cell_volume                     1833.01(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7049
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.2780
_cell_measurement_theta_min      4.8210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.401
_diffrn_reflns_theta_min         3.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   54.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega   66.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  104.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega  134.00  175.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega  143.00  168.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  137.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
  7 omega  149.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega  113.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  101.00  145.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
 10 omega  104.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 11 omega  118.00  144.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   49.00   88.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
 13 omega   54.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   52.00   78.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   46.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -47.0000  -98.2485 44

#__ type_ start__ end____ width___ exp.time_
 16 omega   55.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
 17 omega   47.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 19 omega   28.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   42.00   88.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
 21 omega   60.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   53.00   78.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   43.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 24 omega   66.00  104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 25 omega   41.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 26 omega   24.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
 27 omega   39.00   76.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
 28 omega   38.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 29 omega    1.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
 30 omega  -28.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000  -90.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0753398000
_diffrn_orient_matrix_UB_12      -0.0467309000
_diffrn_orient_matrix_UB_13      0.0900473000
_diffrn_orient_matrix_UB_21      -0.1511014000
_diffrn_orient_matrix_UB_22      0.0077478000
_diffrn_orient_matrix_UB_23      0.0975441000
_diffrn_orient_matrix_UB_31      -0.1091538000
_diffrn_orient_matrix_UB_32      -0.0429755000
_diffrn_orient_matrix_UB_33      -0.0803425000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3539
_reflns_number_total             3629
_reflns_odcompleteness_completeness 96.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+1.4464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0580
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 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)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8A), C9(H9A), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
2.d 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Methods'
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2011(3) 0.66455(9) 0.8615(2) 0.0215(4) Uani 1 1 d . . . . .
H1 H 0.1777 0.6893 0.7697 0.026 Uiso 1 1 calc R . . . .
B2 B 0.4508(3) 0.60688(9) 1.0293(2) 0.0177(4) Uani 1 1 d . . . . .
H2 H 0.5881 0.5946 1.0455 0.021 Uiso 1 1 calc R . . . .
B3 B 0.1989(3) 0.69467(10) 1.0243(3) 0.0252(5) Uani 1 1 d . . . . .
H3 H 0.1725 0.7391 1.0390 0.030 Uiso 1 1 calc R . . . .
B4 B 0.3515(3) 0.65851(9) 1.1288(2) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.4235 0.6793 1.2117 0.027 Uiso 1 1 calc R . . . .
B5 B 0.1310(3) 0.59445(10) 0.8732(2) 0.0224(4) Uani 1 1 d . . . . .
H5 H 0.0602 0.5736 0.7897 0.027 Uiso 1 1 calc R . . . .
B6 B 0.2860(3) 0.55858(9) 0.9778(2) 0.0202(4) Uani 1 1 d . . . . .
H6 H 0.3159 0.5144 0.9621 0.024 Uiso 1 1 calc R . . . .
B7 B 0.0330(3) 0.64687(11) 0.9715(3) 0.0296(5) Uani 1 1 d . . . . .
H7 H -0.1027 0.6601 0.9521 0.036 Uiso 1 1 calc R . . . .
B8 B 0.2835(3) 0.58838(10) 1.1409(2) 0.0253(5) Uani 1 1 d . . . . .
H8 H 0.3109 0.5634 1.2317 0.030 Uiso 1 1 calc R . . . .
B9 B 0.1254(3) 0.64315(11) 1.1381(3) 0.0302(5) Uani 1 1 d . . . . .
H9 H 0.0495 0.6539 1.2269 0.036 Uiso 1 1 calc R . . . .
B10 B 0.0850(3) 0.58114(10) 1.0448(3) 0.0281(5) Uani 1 1 d . . . . .
H10 H -0.0169 0.5516 1.0737 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3878(2) 0.66976(8) 0.96167(18) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.3483(2) 0.61048(7) 0.87219(18) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.5285(2) 0.70836(8) 0.91005(19) 0.0194(4) Uani 1 1 d . . . . .
H3A H 0.4749 0.7345 0.8472 0.023 Uiso 1 1 calc R . . . .
H3B H 0.6121 0.6865 0.8610 0.023 Uiso 1 1 calc R . . . .
C4 C 0.6261(3) 0.74087(8) 1.0202(2) 0.0201(4) Uani 1 1 d . . . . .
H4A H 0.6848 0.7151 1.0811 0.024 Uiso 1 1 calc R . . . .
H4B H 0.5430 0.7619 1.0715 0.024 Uiso 1 1 calc R . . . .
C5 C 0.7603(3) 0.78048(8) 0.9624(2) 0.0233(4) Uani 1 1 d . . . . .
H5A H 0.8395 0.7598 0.9065 0.028 Uiso 1 1 calc R . . . .
H5B H 0.7011 0.8079 0.9061 0.028 Uiso 1 1 calc R . . . .
C6 C 0.8642(3) 0.80985(9) 1.0744(2) 0.0287(5) Uani 1 1 d . . . . .
H6A H 0.9471 0.8346 1.0355 0.043 Uiso 1 1 calc GR . . . .
H6B H 0.9248 0.7828 1.1290 0.043 Uiso 1 1 calc GR . . . .
H6C H 0.7861 0.8306 1.1291 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.4531(2) 0.59710(7) 0.75070(18) 0.0162(3) Uani 1 1 d . . . . .
C8 C 0.3935(3) 0.61319(9) 0.6227(2) 0.0226(4) Uani 1 1 d . . . . .
H8A H 0.2918 0.6341 0.6135 0.027 Uiso 1 1 calc R . . . .
C9 C 0.4839(3) 0.59844(9) 0.5090(2) 0.0258(4) Uani 1 1 d . . . . .
H9A H 0.4434 0.6095 0.4241 0.031 Uiso 1 1 calc R . . . .
C10 C 0.6347(3) 0.56715(8) 0.5226(2) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.6946(3) 0.54988(8) 0.6486(2) 0.0228(4) Uani 1 1 d . . . . .
H11 H 0.7951 0.5284 0.6572 0.027 Uiso 1 1 calc R . . . .
C12 C 0.6035(3) 0.56495(8) 0.7621(2) 0.0202(4) Uani 1 1 d . . . . .
H12 H 0.6436 0.5534 0.8467 0.024 Uiso 1 1 calc R . . . .
I1 I 0.77761(2) 0.54803(2) 0.35179(2) 0.03439(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1 1.1000 . ?
B1 B3 1.774(3) . ?
B1 B5 1.777(3) . ?
B1 B7 1.763(3) . ?
B1 C1 1.726(3) . ?
B1 C2 1.724(3) . ?
B2 H2 1.1000 . ?
B2 B4 1.772(3) . ?
B2 B6 1.783(3) . ?
B2 B8 1.773(3) . ?
B2 C1 1.721(3) . ?
B2 C2 1.731(3) . ?
B3 H3 1.1000 . ?
B3 B4 1.772(3) . ?
B3 B7 1.785(3) . ?
B3 B9 1.780(4) . ?
B3 C1 1.700(3) . ?
B4 H4 1.1000 . ?
B4 B8 1.773(3) . ?
B4 B9 1.776(3) . ?
B4 C1 1.712(3) . ?
B5 H5 1.1000 . ?
B5 B6 1.782(3) . ?
B5 B7 1.775(3) . ?
B5 B10 1.779(3) . ?
B5 C2 1.710(3) . ?
B6 H6 1.1000 . ?
B6 B8 1.772(3) . ?
B6 B10 1.779(3) . ?
B6 C2 1.708(3) . ?
B7 H7 1.1000 . ?
B7 B9 1.786(4) . ?
B7 B10 1.784(4) . ?
B8 H8 1.1000 . ?
B8 B9 1.791(4) . ?
B8 B10 1.783(4) . ?
B9 H9 1.1000 . ?
B9 B10 1.781(3) . ?
B10 H10 1.1000 . ?
C1 C2 1.705(2) . ?
C1 C3 1.523(3) . ?
C2 C7 1.502(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.525(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.526(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.525(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.395(3) . ?
C7 C12 1.391(3) . ?
C8 H8A 0.9300 . ?
C8 C9 1.386(3) . ?
C9 H9A 0.9300 . ?
C9 C10 1.383(3) . ?
C10 C11 1.386(3) . ?
C10 I1 2.0942(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(3) . ?
C12 H12 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
B3 B1 H1 121.9 . . ?
B3 B1 B5 108.61(17) . . ?
B5 B1 H1 121.8 . . ?
B7 B1 H1 122.6 . . ?
B7 B1 B3 60.61(14) . . ?
B7 B1 B5 60.19(13) . . ?
C1 B1 H1 123.6 . . ?
C1 B1 B3 58.09(12) . . ?
C1 B1 B5 106.19(15) . . ?
C1 B1 B7 105.56(16) . . ?
C2 B1 H1 123.6 . . ?
C2 B1 B3 105.91(15) . . ?
C2 B1 B5 58.44(11) . . ?
C2 B1 B7 105.47(16) . . ?
C2 B1 C1 59.21(11) . . ?
B4 B2 H2 122.0 . . ?
B4 B2 B6 107.85(16) . . ?
B4 B2 B8 59.99(13) . . ?
B6 B2 H2 122.3 . . ?
B8 B2 H2 123.1 . . ?
B8 B2 B6 59.79(13) . . ?
C1 B2 H2 123.4 . . ?
C1 B2 B4 58.66(12) . . ?
C1 B2 B6 105.80(15) . . ?
C1 B2 B8 105.35(15) . . ?
C1 B2 C2 59.18(11) . . ?
C2 B2 H2 123.7 . . ?
C2 B2 B4 106.01(15) . . ?
C2 B2 B6 58.12(11) . . ?
C2 B2 B8 104.88(15) . . ?
B1 B3 H3 121.6 . . ?
B1 B3 B7 59.40(14) . . ?
B1 B3 B9 107.73(17) . . ?
B4 B3 B1 108.15(15) . . ?
B4 B3 H3 121.5 . . ?
B4 B3 B7 108.04(17) . . ?
B4 B3 B9 60.02(14) . . ?
B7 B3 H3 122.3 . . ?
B9 B3 H3 122.2 . . ?
B9 B3 B7 60.14(15) . . ?
C1 B3 B1 59.56(12) . . ?
C1 B3 H3 123.6 . . ?
C1 B3 B4 59.04(12) . . ?
C1 B3 B7 105.76(16) . . ?
C1 B3 B9 105.84(16) . . ?
B2 B4 H4 121.5 . . ?
B2 B4 B8 60.02(13) . . ?
B2 B4 B9 108.46(16) . . ?
B3 B4 B2 107.75(15) . . ?
B3 B4 H4 121.7 . . ?
B3 B4 B8 108.50(17) . . ?
B3 B4 B9 60.20(14) . . ?
B8 B4 H4 121.7 . . ?
B8 B4 B9 60.61(14) . . ?
B9 B4 H4 121.8 . . ?
C1 B4 B2 59.17(11) . . ?
C1 B4 B3 58.37(12) . . ?
C1 B4 H4 124.2 . . ?
C1 B4 B8 105.76(15) . . ?
C1 B4 B9 105.45(17) . . ?
B1 B5 H5 121.9 . . ?
B1 B5 B6 107.50(15) . . ?
B1 B5 B10 107.57(16) . . ?
B6 B5 H5 121.8 . . ?
B7 B5 B1 59.53(13) . . ?
B7 B5 H5 122.1 . . ?
B7 B5 B6 108.03(17) . . ?
B7 B5 B10 60.26(14) . . ?
B10 B5 H5 122.3 . . ?
B10 B5 B6 59.95(14) . . ?
C2 B5 B1 59.26(11) . . ?
C2 B5 H5 124.1 . . ?
C2 B5 B6 58.52(11) . . ?
C2 B5 B7 105.59(15) . . ?
C2 B5 B10 105.26(16) . . ?
B2 B6 H6 121.5 . . ?
B5 B6 B2 107.94(15) . . ?
B5 B6 H6 121.6 . . ?
B8 B6 B2 59.84(13) . . ?
B8 B6 B5 108.29(16) . . ?
B8 B6 H6 121.9 . . ?
B8 B6 B10 60.29(14) . . ?
B10 B6 B2 107.90(16) . . ?
B10 B6 B5 59.95(14) . . ?
B10 B6 H6 122.3 . . ?
C2 B6 B2 59.44(11) . . ?
C2 B6 B5 58.64(12) . . ?
C2 B6 H6 123.9 . . ?
C2 B6 B8 105.95(15) . . ?
C2 B6 B10 105.35(16) . . ?
B1 B7 B3 59.99(13) . . ?
B1 B7 B5 60.28(13) . . ?
B1 B7 H7 121.6 . . ?
B1 B7 B9 107.92(16) . . ?
B1 B7 B10 107.94(16) . . ?
B3 B7 H7 121.9 . . ?
B3 B7 B9 59.80(14) . . ?
B5 B7 B3 108.20(16) . . ?
B5 B7 H7 121.5 . . ?
B5 B7 B9 108.11(18) . . ?
B5 B7 B10 59.98(14) . . ?
B9 B7 H7 121.8 . . ?
B10 B7 B3 107.60(18) . . ?
B10 B7 H7 121.9 . . ?
B10 B7 B9 59.86(15) . . ?
B2 B8 H8 121.6 . . ?
B2 B8 B9 107.78(16) . . ?
B2 B8 B10 108.12(16) . . ?
B4 B8 B2 59.99(13) . . ?
B4 B8 H8 121.8 . . ?
B4 B8 B9 59.80(13) . . ?
B4 B8 B10 107.78(18) . . ?
B6 B8 B2 60.37(12) . . ?
B6 B8 B4 108.31(16) . . ?
B6 B8 H8 121.5 . . ?
B6 B8 B9 107.92(17) . . ?
B6 B8 B10 60.04(13) . . ?
B9 B8 H8 122.0 . . ?
B10 B8 H8 121.8 . . ?
B10 B8 B9 59.77(14) . . ?
B3 B9 B7 60.07(14) . . ?
B3 B9 B8 107.34(16) . . ?
B3 B9 H9 121.9 . . ?
B3 B9 B10 107.93(17) . . ?
B4 B9 B3 59.77(13) . . ?
B4 B9 B7 107.79(17) . . ?
B4 B9 B8 59.59(14) . . ?
B4 B9 H9 122.0 . . ?
B4 B9 B10 107.71(17) . . ?
B7 B9 B8 107.64(17) . . ?
B7 B9 H9 121.7 . . ?
B8 B9 H9 122.2 . . ?
B10 B9 B7 60.01(15) . . ?
B10 B9 B8 59.90(14) . . ?
B10 B9 H9 121.7 . . ?
B5 B10 B6 60.10(13) . . ?
B5 B10 B7 59.76(14) . . ?
B5 B10 B8 107.92(16) . . ?
B5 B10 B9 108.15(17) . . ?
B5 B10 H10 121.7 . . ?
B6 B10 B7 107.76(17) . . ?
B6 B10 B8 59.67(13) . . ?
B6 B10 B9 108.08(17) . . ?
B6 B10 H10 121.9 . . ?
B7 B10 H10 121.8 . . ?
B8 B10 B7 108.08(17) . . ?
B8 B10 H10 121.7 . . ?
B9 B10 B7 60.13(15) . . ?
B9 B10 B8 60.33(14) . . ?
B9 B10 H10 121.4 . . ?
B2 C1 B1 112.42(14) . . ?
B3 C1 B1 62.35(13) . . ?
B3 C1 B2 113.64(15) . . ?
B3 C1 B4 62.59(14) . . ?
B3 C1 C2 110.20(14) . . ?
B4 C1 B1 113.25(16) . . ?
B4 C1 B2 62.17(12) . . ?
C2 C1 B1 60.34(11) . . ?
C2 C1 B2 60.71(11) . . ?
C2 C1 B4 110.00(14) . . ?
C3 C1 B1 115.72(16) . . ?
C3 C1 B2 118.32(15) . . ?
C3 C1 B3 121.67(16) . . ?
C3 C1 B4 123.86(15) . . ?
C3 C1 C2 116.97(15) . . ?
B1 C2 B2 112.00(14) . . ?
B5 C2 B1 62.30(13) . . ?
B5 C2 B2 113.78(15) . . ?
B6 C2 B1 113.46(15) . . ?
B6 C2 B2 62.44(12) . . ?
B6 C2 B5 62.84(13) . . ?
C1 C2 B1 60.44(11) . . ?
C1 C2 B2 60.11(11) . . ?
C1 C2 B5 110.24(14) . . ?
C1 C2 B6 109.97(14) . . ?
C7 C2 B1 118.36(16) . . ?
C7 C2 B2 118.28(15) . . ?
C7 C2 B5 119.82(15) . . ?
C7 C2 B6 120.02(15) . . ?
C7 C2 C1 120.48(15) . . ?
C1 C3 H3A 108.7 . . ?
C1 C3 H3B 108.7 . . ?
C1 C3 C4 114.24(16) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C3 C4 C5 111.98(16) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.10(18) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C2 120.25(17) . . ?
C12 C7 C2 120.91(17) . . ?
C12 C7 C8 118.66(18) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 C7 120.83(19) . . ?
C9 C8 H8A 119.6 . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 C8 119.62(19) . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 C11 120.53(18) . . ?
C9 C10 I1 119.60(15) . . ?
C11 C10 I1 119.84(15) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.49(19) . . ?
C12 C11 H11 120.3 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.85(18) . . ?
C11 C12 H12 119.6 . . ?

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
B1 B3 B4 B2 1.1(2) . . . . ?
B1 B3 B4 B8 -62.4(2) . . . . ?
B1 B3 B4 B9 -100.42(18) . . . . ?
B1 B3 B4 C1 35.08(15) . . . . ?
B1 B3 B7 B5 37.58(16) . . . . ?
B1 B3 B7 B9 138.37(17) . . . . ?
B1 B3 B7 B10 100.95(18) . . . . ?
B1 B3 B9 B4 101.13(17) . . . . ?
B1 B3 B9 B7 -36.89(16) . . . . ?
B1 B3 B9 B8 63.9(2) . . . . ?
B1 B3 B9 B10 0.7(2) . . . . ?
B1 B3 C1 B2 -103.93(17) . . . . ?
B1 B3 C1 B4 -140.69(16) . . . . ?
B1 B3 C1 C2 -38.00(15) . . . . ?
B1 B3 C1 C3 104.63(19) . . . . ?
B1 B5 B6 B2 -0.2(2) . . . . ?
B1 B5 B6 B8 63.1(2) . . . . ?
B1 B5 B6 B10 100.56(17) . . . . ?
B1 B5 B6 C2 -34.75(14) . . . . ?
B1 B5 B7 B3 -37.45(16) . . . . ?
B1 B5 B7 B9 -100.73(18) . . . . ?
B1 B5 B7 B10 -137.69(17) . . . . ?
B1 B5 B10 B6 -100.45(16) . . . . ?
B1 B5 B10 B7 37.49(15) . . . . ?
B1 B5 B10 B8 -63.4(2) . . . . ?
B1 B5 B10 B9 0.4(2) . . . . ?
B1 B5 C2 B2 103.35(17) . . . . ?
B1 B5 C2 B6 140.77(16) . . . . ?
B1 B5 C2 C1 38.06(15) . . . . ?
B1 B5 C2 C7 -108.50(18) . . . . ?
B1 B7 B9 B3 37.20(16) . . . . ?
B1 B7 B9 B4 -0.2(2) . . . . ?
B1 B7 B9 B8 -63.0(2) . . . . ?
B1 B7 B9 B10 -100.76(18) . . . . ?
B1 B7 B10 B5 -37.92(16) . . . . ?
B1 B7 B10 B6 -0.3(2) . . . . ?
B1 B7 B10 B8 62.7(2) . . . . ?
B1 B7 B10 B9 100.72(18) . . . . ?
B1 C1 C2 B2 -145.35(16) . . . . ?
B1 C1 C2 B5 -38.87(15) . . . . ?
B1 C1 C2 B6 -106.31(17) . . . . ?
B1 C1 C2 C7 107.45(18) . . . . ?
B1 C1 C3 C4 143.04(16) . . . . ?
B1 C2 C7 C8 -22.3(2) . . . . ?
B1 C2 C7 C12 162.72(17) . . . . ?
B2 B4 B8 B6 -37.58(15) . . . . ?
B2 B4 B8 B9 -138.10(17) . . . . ?
B2 B4 B8 B10 -101.07(17) . . . . ?
B2 B4 B9 B3 -100.33(17) . . . . ?
B2 B4 B9 B7 -62.8(2) . . . . ?
B2 B4 B9 B8 37.58(15) . . . . ?
B2 B4 B9 B10 0.5(2) . . . . ?
B2 B4 C1 B1 104.04(16) . . . . ?
B2 B4 C1 B3 141.69(16) . . . . ?
B2 B4 C1 C2 38.67(14) . . . . ?
B2 B4 C1 C3 -106.96(19) . . . . ?
B2 B6 B8 B4 37.41(16) . . . . ?
B2 B6 B8 B9 100.68(17) . . . . ?
B2 B6 B8 B10 137.81(17) . . . . ?
B2 B6 B10 B5 100.78(16) . . . . ?
B2 B6 B10 B7 63.4(2) . . . . ?
B2 B6 B10 B8 -37.60(15) . . . . ?
B2 B6 B10 B9 -0.2(2) . . . . ?
B2 B6 C2 B1 -103.54(16) . . . . ?
B2 B6 C2 B5 -141.16(16) . . . . ?
B2 B6 C2 C1 -38.02(14) . . . . ?
B2 B6 C2 C7 108.40(18) . . . . ?
B2 B8 B9 B3 0.0(2) . . . . ?
B2 B8 B9 B4 -37.39(15) . . . . ?
B2 B8 B9 B7 63.3(2) . . . . ?
B2 B8 B9 B10 101.02(17) . . . . ?
B2 B8 B10 B5 0.7(2) . . . . ?
B2 B8 B10 B6 37.90(15) . . . . ?
B2 B8 B10 B7 -62.5(2) . . . . ?
B2 B8 B10 B9 -100.44(18) . . . . ?
B2 C1 C2 B1 145.35(16) . . . . ?
B2 C1 C2 B5 106.48(16) . . . . ?
B2 C1 C2 B6 39.04(14) . . . . ?
B2 C1 C2 C7 -107.21(18) . . . . ?
B2 C1 C3 C4 -79.2(2) . . . . ?
B2 C2 C7 C8 -162.94(17) . . . . ?
B2 C2 C7 C12 22.0(2) . . . . ?
B3 B1 B5 B6 -63.18(19) . . . . ?
B3 B1 B5 B7 37.83(16) . . . . ?
B3 B1 B5 B10 0.0(2) . . . . ?
B3 B1 B5 C2 -97.62(16) . . . . ?
B3 B1 B7 B5 -138.15(17) . . . . ?
B3 B1 B7 B9 -37.11(16) . . . . ?
B3 B1 B7 B10 -100.37(19) . . . . ?
B3 B1 C1 B2 105.88(17) . . . . ?
B3 B1 C1 B4 37.74(16) . . . . ?
B3 B1 C1 C2 138.32(16) . . . . ?
B3 B1 C1 C3 -113.92(18) . . . . ?
B3 B1 C2 B2 -3.8(2) . . . . ?
B3 B1 C2 B5 102.38(18) . . . . ?
B3 B1 C2 B6 64.54(19) . . . . ?
B3 B1 C2 C1 -35.94(14) . . . . ?
B3 B1 C2 C7 -146.83(16) . . . . ?
B3 B4 B8 B2 100.26(17) . . . . ?
B3 B4 B8 B6 62.7(2) . . . . ?
B3 B4 B8 B9 -37.84(16) . . . . ?
B3 B4 B8 B10 -0.8(2) . . . . ?
B3 B4 B9 B7 37.50(16) . . . . ?
B3 B4 B9 B8 137.91(17) . . . . ?
B3 B4 B9 B10 100.84(19) . . . . ?
B3 B4 C1 B1 -37.64(15) . . . . ?
B3 B4 C1 B2 -141.69(16) . . . . ?
B3 B4 C1 C2 -103.01(16) . . . . ?
B3 B4 C1 C3 111.4(2) . . . . ?
B3 B7 B9 B4 -37.37(15) . . . . ?
B3 B7 B9 B8 -100.24(18) . . . . ?
B3 B7 B9 B10 -137.95(17) . . . . ?
B3 B7 B10 B5 -101.25(18) . . . . ?
B3 B7 B10 B6 -63.7(2) . . . . ?
B3 B7 B10 B8 -0.6(2) . . . . ?
B3 B7 B10 B9 37.39(16) . . . . ?
B3 B9 B10 B5 -0.7(2) . . . . ?
B3 B9 B10 B6 62.9(2) . . . . ?
B3 B9 B10 B7 -37.59(17) . . . . ?
B3 B9 B10 B8 100.05(19) . . . . ?
B3 C1 C2 B1 38.88(16) . . . . ?
B3 C1 C2 B2 -106.47(17) . . . . ?
B3 C1 C2 B5 0.0(2) . . . . ?
B3 C1 C2 B6 -67.43(19) . . . . ?
B3 C1 C2 C7 146.32(17) . . . . ?
B3 C1 C3 C4 71.0(2) . . . . ?
B4 B2 B6 B5 63.85(19) . . . . ?
B4 B2 B6 B8 -37.30(15) . . . . ?
B4 B2 B6 B10 0.5(2) . . . . ?
B4 B2 B6 C2 98.11(16) . . . . ?
B4 B2 B8 B6 138.23(17) . . . . ?
B4 B2 B8 B9 37.31(16) . . . . ?
B4 B2 B8 B10 100.48(18) . . . . ?
B4 B2 C1 B1 -105.37(17) . . . . ?
B4 B2 C1 B3 -36.92(16) . . . . ?
B4 B2 C1 C2 -137.68(15) . . . . ?
B4 B2 C1 C3 115.55(18) . . . . ?
B4 B2 C2 B1 4.5(2) . . . . ?
B4 B2 C2 B5 -63.79(19) . . . . ?
B4 B2 C2 B6 -101.36(16) . . . . ?
B4 B2 C2 C1 36.74(13) . . . . ?
B4 B2 C2 C7 147.54(16) . . . . ?
B4 B3 B7 B1 -100.83(17) . . . . ?
B4 B3 B7 B5 -63.3(2) . . . . ?
B4 B3 B7 B9 37.54(16) . . . . ?
B4 B3 B7 B10 0.1(2) . . . . ?
B4 B3 B9 B7 -138.02(17) . . . . ?
B4 B3 B9 B8 -37.27(16) . . . . ?
B4 B3 B9 B10 -100.46(19) . . . . ?
B4 B3 C1 B1 140.69(16) . . . . ?
B4 B3 C1 B2 36.76(15) . . . . ?
B4 B3 C1 C2 102.69(16) . . . . ?
B4 B3 C1 C3 -114.68(19) . . . . ?
B4 B8 B9 B3 37.36(16) . . . . ?
B4 B8 B9 B7 100.66(18) . . . . ?
B4 B8 B9 B10 138.42(18) . . . . ?
B4 B8 B10 B5 64.1(2) . . . . ?
B4 B8 B10 B6 101.30(17) . . . . ?
B4 B8 B10 B7 0.9(2) . . . . ?
B4 B8 B10 B9 -37.04(16) . . . . ?
B4 B9 B10 B5 -63.8(2) . . . . ?
B4 B9 B10 B6 -0.2(2) . . . . ?
B4 B9 B10 B7 -100.71(19) . . . . ?
B4 B9 B10 B8 36.93(17) . . . . ?
B4 C1 C2 B1 106.03(17) . . . . ?
B4 C1 C2 B2 -39.31(15) . . . . ?
B4 C1 C2 B5 67.17(19) . . . . ?
B4 C1 C2 B6 -0.27(19) . . . . ?
B4 C1 C2 C7 -146.52(17) . . . . ?
B4 C1 C3 C4 -5.3(3) . . . . ?
B5 B1 B3 B4 63.00(19) . . . . ?
B5 B1 B3 B7 -37.65(15) . . . . ?
B5 B1 B3 B9 -0.4(2) . . . . ?
B5 B1 B3 C1 97.87(16) . . . . ?
B5 B1 B7 B3 138.15(17) . . . . ?
B5 B1 B7 B9 101.04(19) . . . . ?
B5 B1 B7 B10 37.78(16) . . . . ?
B5 B1 C1 B2 3.7(2) . . . . ?
B5 B1 C1 B3 -102.16(18) . . . . ?
B5 B1 C1 B4 -64.42(19) . . . . ?
B5 B1 C1 C2 36.16(14) . . . . ?
B5 B1 C1 C3 143.92(17) . . . . ?
B5 B1 C2 B2 -106.20(17) . . . . ?
B5 B1 C2 B6 -37.84(16) . . . . ?
B5 B1 C2 C1 -138.32(16) . . . . ?
B5 B1 C2 C7 110.79(18) . . . . ?
B5 B6 B8 B2 -100.55(17) . . . . ?
B5 B6 B8 B4 -63.1(2) . . . . ?
B5 B6 B8 B9 0.1(2) . . . . ?
B5 B6 B8 B10 37.26(16) . . . . ?
B5 B6 B10 B7 -37.43(16) . . . . ?
B5 B6 B10 B8 -138.39(17) . . . . ?
B5 B6 B10 B9 -100.97(19) . . . . ?
B5 B6 C2 B1 37.62(15) . . . . ?
B5 B6 C2 B2 141.16(16) . . . . ?
B5 B6 C2 C1 103.14(15) . . . . ?
B5 B6 C2 C7 -110.44(18) . . . . ?
B5 B7 B9 B3 100.94(18) . . . . ?
B5 B7 B9 B4 63.6(2) . . . . ?
B5 B7 B9 B8 0.7(2) . . . . ?
B5 B7 B9 B10 -37.01(16) . . . . ?
B5 B7 B10 B6 37.58(15) . . . . ?
B5 B7 B10 B8 100.63(17) . . . . ?
B5 B7 B10 B9 138.64(17) . . . . ?
B5 C2 C7 C8 50.3(2) . . . . ?
B5 C2 C7 C12 -124.70(19) . . . . ?
B6 B2 B4 B3 -64.32(19) . . . . ?
B6 B2 B4 B8 37.21(15) . . . . ?
B6 B2 B4 B9 -0.6(2) . . . . ?
B6 B2 B4 C1 -97.98(15) . . . . ?
B6 B2 B8 B4 -138.23(17) . . . . ?
B6 B2 B8 B9 -100.92(18) . . . . ?
B6 B2 B8 B10 -37.75(15) . . . . ?
B6 B2 C1 B1 -3.8(2) . . . . ?
B6 B2 C1 B3 64.65(19) . . . . ?
B6 B2 C1 B4 101.57(16) . . . . ?
B6 B2 C1 C2 -36.11(13) . . . . ?
B6 B2 C1 C3 -142.88(16) . . . . ?
B6 B2 C2 B1 105.87(17) . . . . ?
B6 B2 C2 B5 37.57(15) . . . . ?
B6 B2 C2 C1 138.11(15) . . . . ?
B6 B2 C2 C7 -111.10(18) . . . . ?
B6 B5 B7 B1 100.11(17) . . . . ?
B6 B5 B7 B3 62.7(2) . . . . ?
B6 B5 B7 B9 -0.6(2) . . . . ?
B6 B5 B7 B10 -37.58(15) . . . . ?
B6 B5 B10 B7 137.93(16) . . . . ?
B6 B5 B10 B8 37.05(15) . . . . ?
B6 B5 B10 B9 100.85(19) . . . . ?
B6 B5 C2 B1 -140.77(16) . . . . ?
B6 B5 C2 B2 -37.41(15) . . . . ?
B6 B5 C2 C1 -102.71(15) . . . . ?
B6 B5 C2 C7 110.73(18) . . . . ?
B6 B8 B9 B3 -63.8(2) . . . . ?
B6 B8 B9 B4 -101.17(17) . . . . ?
B6 B8 B9 B7 -0.5(2) . . . . ?
B6 B8 B9 B10 37.25(16) . . . . ?
B6 B8 B10 B5 -37.24(15) . . . . ?
B6 B8 B10 B7 -100.42(18) . . . . ?
B6 B8 B10 B9 -138.34(17) . . . . ?
B6 C2 C7 C8 124.28(19) . . . . ?
B6 C2 C7 C12 -50.7(2) . . . . ?
B7 B1 B3 B4 100.65(18) . . . . ?
B7 B1 B3 B9 37.22(17) . . . . ?
B7 B1 B3 C1 135.52(17) . . . . ?
B7 B1 B5 B6 -101.01(18) . . . . ?
B7 B1 B5 B10 -37.81(16) . . . . ?
B7 B1 B5 C2 -135.45(17) . . . . ?
B7 B1 C1 B2 66.55(19) . . . . ?
B7 B1 C1 B3 -39.33(15) . . . . ?
B7 B1 C1 B4 -1.6(2) . . . . ?
B7 B1 C1 C2 98.99(16) . . . . ?
B7 B1 C1 C3 -153.25(17) . . . . ?
B7 B1 C2 B2 -67.04(19) . . . . ?
B7 B1 C2 B5 39.16(15) . . . . ?
B7 B1 C2 B6 1.3(2) . . . . ?
B7 B1 C2 C1 -99.16(17) . . . . ?
B7 B1 C2 C7 149.95(16) . . . . ?
B7 B3 B4 B2 63.9(2) . . . . ?
B7 B3 B4 B8 0.4(2) . . . . ?
B7 B3 B4 B9 -37.59(16) . . . . ?
B7 B3 B4 C1 97.92(17) . . . . ?
B7 B3 B9 B4 138.02(17) . . . . ?
B7 B3 B9 B8 100.75(18) . . . . ?
B7 B3 B9 B10 37.57(17) . . . . ?
B7 B3 C1 B1 38.81(16) . . . . ?
B7 B3 C1 B2 -65.1(2) . . . . ?
B7 B3 C1 B4 -101.88(19) . . . . ?
B7 B3 C1 C2 0.8(2) . . . . ?
B7 B3 C1 C3 143.43(18) . . . . ?
B7 B5 B6 B2 -63.0(2) . . . . ?
B7 B5 B6 B8 0.3(2) . . . . ?
B7 B5 B6 B10 37.72(15) . . . . ?
B7 B5 B6 C2 -97.59(17) . . . . ?
B7 B5 B10 B6 -137.93(16) . . . . ?
B7 B5 B10 B8 -100.89(18) . . . . ?
B7 B5 B10 B9 -37.09(17) . . . . ?
B7 B5 C2 B1 -38.88(16) . . . . ?
B7 B5 C2 B2 64.5(2) . . . . ?
B7 B5 C2 B6 101.89(18) . . . . ?
B7 B5 C2 C1 -0.8(2) . . . . ?
B7 B5 C2 C7 -147.38(18) . . . . ?
B7 B9 B10 B5 36.93(16) . . . . ?
B7 B9 B10 B6 100.52(19) . . . . ?
B7 B9 B10 B8 137.65(17) . . . . ?
B8 B2 B4 B3 -101.53(18) . . . . ?
B8 B2 B4 B9 -37.84(16) . . . . ?
B8 B2 B4 C1 -135.19(16) . . . . ?
B8 B2 B6 B5 101.15(18) . . . . ?
B8 B2 B6 B10 37.81(16) . . . . ?
B8 B2 B6 C2 135.41(16) . . . . ?
B8 B2 C1 B1 -66.11(19) . . . . ?
B8 B2 C1 B3 2.3(2) . . . . ?
B8 B2 C1 B4 39.26(15) . . . . ?
B8 B2 C1 C2 -98.42(16) . . . . ?
B8 B2 C1 C3 154.81(16) . . . . ?
B8 B2 C2 B1 66.99(18) . . . . ?
B8 B2 C2 B5 -1.3(2) . . . . ?
B8 B2 C2 B6 -38.88(14) . . . . ?
B8 B2 C2 C1 99.22(16) . . . . ?
B8 B2 C2 C7 -149.98(16) . . . . ?
B8 B4 B9 B3 -137.91(17) . . . . ?
B8 B4 B9 B7 -100.41(18) . . . . ?
B8 B4 B9 B10 -37.07(17) . . . . ?
B8 B4 C1 B1 64.7(2) . . . . ?
B8 B4 C1 B2 -39.37(15) . . . . ?
B8 B4 C1 B3 102.32(18) . . . . ?
B8 B4 C1 C2 -0.7(2) . . . . ?
B8 B4 C1 C3 -146.33(18) . . . . ?
B8 B6 B10 B5 138.39(17) . . . . ?
B8 B6 B10 B7 100.96(18) . . . . ?
B8 B6 B10 B9 37.41(17) . . . . ?
B8 B6 C2 B1 -64.4(2) . . . . ?
B8 B6 C2 B2 39.14(15) . . . . ?
B8 B6 C2 B5 -102.02(17) . . . . ?
B8 B6 C2 C1 1.1(2) . . . . ?
B8 B6 C2 C7 147.55(17) . . . . ?
B8 B9 B10 B5 -100.72(18) . . . . ?
B8 B9 B10 B6 -37.13(16) . . . . ?
B8 B9 B10 B7 -137.65(17) . . . . ?
B9 B3 B4 B2 101.52(17) . . . . ?
B9 B3 B4 B8 38.02(16) . . . . ?
B9 B3 B4 C1 135.51(16) . . . . ?
B9 B3 B7 B1 -138.37(17) . . . . ?
B9 B3 B7 B5 -100.8(2) . . . . ?
B9 B3 B7 B10 -37.42(16) . . . . ?
B9 B3 C1 B1 101.57(18) . . . . ?
B9 B3 C1 B2 -2.4(2) . . . . ?
B9 B3 C1 B4 -39.12(15) . . . . ?
B9 B3 C1 C2 63.56(19) . . . . ?
B9 B3 C1 C3 -153.81(17) . . . . ?
B9 B4 B8 B2 138.10(17) . . . . ?
B9 B4 B8 B6 100.52(19) . . . . ?
B9 B4 B8 B10 37.03(16) . . . . ?
B9 B4 C1 B1 1.5(2) . . . . ?
B9 B4 C1 B2 -102.56(17) . . . . ?
B9 B4 C1 B3 39.12(15) . . . . ?
B9 B4 C1 C2 -63.89(18) . . . . ?
B9 B4 C1 C3 150.48(18) . . . . ?
B9 B7 B10 B5 -138.64(17) . . . . ?
B9 B7 B10 B6 -101.06(18) . . . . ?
B9 B7 B10 B8 -38.01(16) . . . . ?
B9 B8 B10 B5 101.10(19) . . . . ?
B9 B8 B10 B6 138.34(17) . . . . ?
B9 B8 B10 B7 37.92(16) . . . . ?
B10 B5 B6 B2 -100.72(17) . . . . ?
B10 B5 B6 B8 -37.41(15) . . . . ?
B10 B5 B6 C2 -135.30(16) . . . . ?
B10 B5 B7 B1 137.69(17) . . . . ?
B10 B5 B7 B3 100.2(2) . . . . ?
B10 B5 B7 B9 36.96(16) . . . . ?
B10 B5 C2 B1 -101.64(17) . . . . ?
B10 B5 C2 B2 1.7(2) . . . . ?
B10 B5 C2 B6 39.13(15) . . . . ?
B10 B5 C2 C1 -63.58(18) . . . . ?
B10 B5 C2 C7 149.86(17) . . . . ?
B10 B6 B8 B2 -137.81(17) . . . . ?
B10 B6 B8 B4 -100.40(19) . . . . ?
B10 B6 B8 B9 -37.13(16) . . . . ?
B10 B6 C2 B1 -1.5(2) . . . . ?
B10 B6 C2 B2 102.01(16) . . . . ?
B10 B6 C2 B5 -39.15(15) . . . . ?
B10 B6 C2 C1 63.99(18) . . . . ?
B10 B6 C2 C7 -149.58(16) . . . . ?
B10 B7 B9 B3 137.95(17) . . . . ?
B10 B7 B9 B4 100.59(18) . . . . ?
B10 B7 B9 B8 37.71(16) . . . . ?
B10 B8 B9 B3 -101.06(19) . . . . ?
B10 B8 B9 B4 -138.42(18) . . . . ?
B10 B8 B9 B7 -37.75(16) . . . . ?
C1 B1 B3 B4 -34.87(14) . . . . ?
C1 B1 B3 B7 -135.52(17) . . . . ?
C1 B1 B3 B9 -98.30(18) . . . . ?
C1 B1 B5 B6 -2.1(2) . . . . ?
C1 B1 B5 B7 98.95(18) . . . . ?
C1 B1 B5 B10 61.14(19) . . . . ?
C1 B1 B5 C2 -36.50(14) . . . . ?
C1 B1 B7 B3 38.13(15) . . . . ?
C1 B1 B7 B5 -100.02(16) . . . . ?
C1 B1 B7 B9 1.0(2) . . . . ?
C1 B1 B7 B10 -62.2(2) . . . . ?
C1 B1 C2 B2 32.12(14) . . . . ?
C1 B1 C2 B5 138.32(16) . . . . ?
C1 B1 C2 B6 100.48(16) . . . . ?
C1 B1 C2 C7 -110.89(17) . . . . ?
C1 B2 B4 B3 33.66(14) . . . . ?
C1 B2 B4 B8 135.19(16) . . . . ?
C1 B2 B4 B9 97.35(18) . . . . ?
C1 B2 B6 B5 2.3(2) . . . . ?
C1 B2 B6 B8 -98.83(17) . . . . ?
C1 B2 B6 B10 -61.02(19) . . . . ?
C1 B2 B6 C2 36.58(13) . . . . ?
C1 B2 B8 B4 -38.62(14) . . . . ?
C1 B2 B8 B6 99.61(16) . . . . ?
C1 B2 B8 B9 -1.3(2) . . . . ?
C1 B2 B8 B10 61.86(19) . . . . ?
C1 B2 C2 B1 -32.24(14) . . . . ?
C1 B2 C2 B5 -100.53(16) . . . . ?
C1 B2 C2 B6 -138.11(15) . . . . ?
C1 B2 C2 C7 110.80(17) . . . . ?
C1 B3 B4 B2 -33.98(14) . . . . ?
C1 B3 B4 B8 -97.49(16) . . . . ?
C1 B3 B4 B9 -135.51(16) . . . . ?
C1 B3 B7 B1 -38.88(15) . . . . ?
C1 B3 B7 B5 -1.3(2) . . . . ?
C1 B3 B7 B9 99.49(18) . . . . ?
C1 B3 B7 B10 62.1(2) . . . . ?
C1 B3 B9 B4 38.66(14) . . . . ?
C1 B3 B9 B7 -99.36(17) . . . . ?
C1 B3 B9 B8 1.4(2) . . . . ?
C1 B3 B9 B10 -61.8(2) . . . . ?
C1 B4 B8 B2 38.96(14) . . . . ?
C1 B4 B8 B6 1.4(2) . . . . ?
C1 B4 B8 B9 -99.14(18) . . . . ?
C1 B4 B8 B10 -62.1(2) . . . . ?
C1 B4 B9 B3 -38.25(14) . . . . ?
C1 B4 B9 B7 -0.8(2) . . . . ?
C1 B4 B9 B8 99.66(16) . . . . ?
C1 B4 B9 B10 62.6(2) . . . . ?
C1 C2 C7 C8 -92.8(2) . . . . ?
C1 C2 C7 C12 92.2(2) . . . . ?
C1 C3 C4 C5 -177.74(16) . . . . ?
C2 B1 B3 B4 1.6(2) . . . . ?
C2 B1 B3 B7 -99.07(17) . . . . ?
C2 B1 B3 B9 -61.9(2) . . . . ?
C2 B1 B3 C1 36.44(14) . . . . ?
C2 B1 B5 B6 34.44(14) . . . . ?
C2 B1 B5 B7 135.45(17) . . . . ?
C2 B1 B5 B10 97.64(17) . . . . ?
C2 B1 B7 B3 99.82(16) . . . . ?
C2 B1 B7 B5 -38.33(14) . . . . ?
C2 B1 B7 B9 62.7(2) . . . . ?
C2 B1 B7 B10 -0.5(2) . . . . ?
C2 B1 C1 B2 -32.44(15) . . . . ?
C2 B1 C1 B3 -138.32(16) . . . . ?
C2 B1 C1 B4 -100.58(16) . . . . ?
C2 B1 C1 C3 107.76(17) . . . . ?
C2 B2 B4 B3 -3.3(2) . . . . ?
C2 B2 B4 B8 98.21(17) . . . . ?
C2 B2 B4 B9 60.4(2) . . . . ?
C2 B2 B4 C1 -36.98(13) . . . . ?
C2 B2 B6 B5 -34.26(14) . . . . ?
C2 B2 B6 B8 -135.41(16) . . . . ?
C2 B2 B6 B10 -97.60(17) . . . . ?
C2 B2 B8 B4 -100.14(16) . . . . ?
C2 B2 B8 B6 38.09(14) . . . . ?
C2 B2 B8 B9 -62.83(19) . . . . ?
C2 B2 B8 B10 0.3(2) . . . . ?
C2 B2 C1 B1 32.31(15) . . . . ?
C2 B2 C1 B3 100.76(16) . . . . ?
C2 B2 C1 B4 137.68(15) . . . . ?
C2 B2 C1 C3 -106.77(17) . . . . ?
C2 B5 B6 B2 34.59(14) . . . . ?
C2 B5 B6 B8 97.89(16) . . . . ?
C2 B5 B6 B10 135.30(16) . . . . ?
C2 B5 B7 B1 38.75(15) . . . . ?
C2 B5 B7 B3 1.3(2) . . . . ?
C2 B5 B7 B9 -62.0(2) . . . . ?
C2 B5 B7 B10 -98.94(17) . . . . ?
C2 B5 B10 B6 -38.44(14) . . . . ?
C2 B5 B10 B7 99.49(17) . . . . ?
C2 B5 B10 B8 -1.4(2) . . . . ?
C2 B5 B10 B9 62.4(2) . . . . ?
C2 B6 B8 B2 -38.95(14) . . . . ?
C2 B6 B8 B4 -1.5(2) . . . . ?
C2 B6 B8 B9 61.7(2) . . . . ?
C2 B6 B8 B10 98.86(17) . . . . ?
C2 B6 B10 B5 38.52(14) . . . . ?
C2 B6 B10 B7 1.1(2) . . . . ?
C2 B6 B10 B8 -99.87(16) . . . . ?
C2 B6 B10 B9 -62.5(2) . . . . ?
C2 C1 C3 C4 -148.75(16) . . . . ?
C2 C7 C8 C9 -176.38(18) . . . . ?
C2 C7 C12 C11 176.20(18) . . . . ?
C3 C1 C2 B1 -105.70(18) . . . . ?
C3 C1 C2 B2 108.95(17) . . . . ?
C3 C1 C2 B5 -144.57(16) . . . . ?
C3 C1 C2 B6 147.99(16) . . . . ?
C3 C1 C2 C7 1.7(2) . . . . ?
C3 C4 C5 C6 -176.43(16) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C7 C12 C11 1.1(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C8 C9 C10 I1 -177.15(15) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C12 C7 C8 C9 -1.2(3) . . . . ?
I1 C10 C11 C12 176.99(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_GM498
_database_code_depnum_ccdc_archive 'CCDC 1935872'
loop_
_audit_author_name
_audit_author_address
'Graeme Moxey'
;Australian National Univeristy
Australia
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H43 N Si'
_chemical_formula_sum            'C38 H43 N Si'
_chemical_formula_weight         541.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H43 N1 Si1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6878(5)
_cell_length_b                   13.3183(6)
_cell_length_c                   14.0198(8)
_cell_angle_alpha                67.144(5)
_cell_angle_beta                 77.412(4)
_cell_angle_gamma                80.202(4)
_cell_volume                     1619.43(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6358
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1560
_cell_measurement_theta_min      3.4450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12065
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.269
_diffrn_reflns_theta_min         3.470
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    6.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -30.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
  3 omega   56.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -77.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega   11.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   89.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  9 omega   75.00  109.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   59.00  130.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
 11 omega   60.00  108.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega   47.00   96.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   97.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 15 omega  101.00  131.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 16 omega   43.00   97.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega   94.00  133.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   89.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   78.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  114.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00   90.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
 22 omega  146.00  174.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 23 omega   83.00  108.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   42.00   70.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 25 omega   62.00  118.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 26 omega   99.00  172.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
 27 omega   40.00   89.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 28 omega   95.00  177.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
 29 omega   48.00   89.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  -30.0000 41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0613980000
_diffrn_orient_matrix_UB_12      0.0141141000
_diffrn_orient_matrix_UB_13      0.0860951000
_diffrn_orient_matrix_UB_21      0.1245386000
_diffrn_orient_matrix_UB_22      0.0554753000
_diffrn_orient_matrix_UB_23      -0.0826613000
_diffrn_orient_matrix_UB_31      -0.0866689000
_diffrn_orient_matrix_UB_32      0.1123592000
_diffrn_orient_matrix_UB_33      -0.0195904000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5468
_reflns_number_total             6316
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+0.6273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  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:
 C9(H9A,H9B), C7(H7A,H7B), C11(H11A,H11B), C8(H8A,H8B), C13(H13A,H13B),
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C35(H35), C28(H28), C32(H32), C4(H4), C29(H29), C18(H18), C19(H19),
 C34(H34), C22(H22), C23(H23), C33(H33), C31(H31), C25(H25), C27(H27), C26(H26)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C14(H14A,H14B,
 H14C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Methods'
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.72591(4) 0.59805(3) 0.47677(3) 0.02872(10) Uani 1 1 d . . . . .
C16 C 0.65634(14) 0.10531(10) 0.07821(10) 0.0229(3) Uani 1 1 d . . . . .
H16 H 0.5826 0.1372 0.0400 0.027 Uiso 1 1 calc R . . . .
C3 C 0.78673(15) 0.33562(11) 0.34181(10) 0.0252(3) Uani 1 1 d . . . . .
C17 C 0.73907(14) 0.01152(11) 0.06930(10) 0.0243(3) Uani 1 1 d . . . . .
C35 C 0.79660(15) 0.14599(11) -0.14720(12) 0.0293(3) Uani 1 1 d . . . . .
H35 H 0.8333 0.1620 -0.0992 0.035 Uiso 1 1 calc R . . . .
C28 C 0.82605(18) -0.30328(13) -0.02111(14) 0.0384(4) Uani 1 1 d . . . . .
H28 H 0.8880 -0.3370 -0.0629 0.046 Uiso 1 1 calc R . . . .
C5 C 0.70653(13) 0.26306(10) 0.23311(10) 0.0212(2) Uani 1 1 d . . . . .
C32 C 0.6911(2) 0.09982(14) -0.29190(13) 0.0408(4) Uani 1 1 d . . . . .
H32 H 0.6563 0.0839 -0.3407 0.049 Uiso 1 1 calc R . . . .
C9 C 0.27624(17) 0.15276(14) 0.36765(13) 0.0390(4) Uani 1 1 d . . . . .
H9A H 0.2367 0.2249 0.3671 0.047 Uiso 1 1 calc R . . . .
H9B H 0.2282 0.1347 0.3233 0.047 Uiso 1 1 calc R . . . .
C4 C 0.69522(14) 0.34391(10) 0.27357(10) 0.0234(3) Uani 1 1 d . . . . .
H4 H 0.6274 0.4035 0.2557 0.028 Uiso 1 1 calc R . . . .
C20 C 0.79448(13) 0.10127(10) 0.20481(10) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.77321(15) 0.41944(12) 0.38501(11) 0.0284(3) Uani 1 1 d . . . . .
C24 C 0.72862(15) -0.14047(11) 0.01461(11) 0.0251(3) Uani 1 1 d . . . . .
C29 C 0.82348(16) -0.19135(12) -0.04679(12) 0.0312(3) Uani 1 1 d . . . . .
H29 H 0.8848 -0.1505 -0.1047 0.037 Uiso 1 1 calc R . . . .
C18 C 0.84296(15) -0.04010(11) 0.13256(11) 0.0279(3) Uani 1 1 d . . . . .
H18 H 0.8942 -0.1046 0.1289 0.034 Uiso 1 1 calc R . . . .
C15 C 0.68591(13) 0.14986(10) 0.14474(10) 0.0212(2) Uani 1 1 d . . . . .
C7 C 0.45947(14) 0.24569(11) 0.21325(10) 0.0240(3) Uani 1 1 d . . . . .
H7A H 0.4197 0.3154 0.2192 0.029 Uiso 1 1 calc R . . . .
H7B H 0.4082 0.2325 0.1677 0.029 Uiso 1 1 calc R . . . .
C21 C 0.80840(13) 0.17229(10) 0.25966(10) 0.0220(3) Uani 1 1 d . . . . .
C30 C 0.73387(14) 0.04843(11) -0.11493(11) 0.0250(3) Uani 1 1 d . . . . .
N1 N 0.72259(13) -0.02566(9) -0.00991(9) 0.0277(2) Uani 1 1 d . . . . .
C19 C 0.87084(14) 0.00386(11) 0.20109(11) 0.0261(3) Uani 1 1 d . . . . .
H19 H 0.9393 -0.0313 0.2436 0.031 Uiso 1 1 calc R . . . .
C34 C 0.80454(18) 0.21888(12) -0.24979(13) 0.0376(3) Uani 1 1 d . . . . .
H34 H 0.8448 0.2841 -0.2697 0.045 Uiso 1 1 calc R . . . .
C22 C 0.90055(14) 0.16418(11) 0.32641(11) 0.0262(3) Uani 1 1 d . . . . .
H22 H 0.9691 0.1049 0.3434 0.031 Uiso 1 1 calc R . . . .
C11 C 0.62568(14) 0.35360(10) 0.05499(10) 0.0237(3) Uani 1 1 d . . . . .
H11A H 0.5687 0.3426 0.0116 0.028 Uiso 1 1 calc R . . . .
H11B H 0.5838 0.4190 0.0691 0.028 Uiso 1 1 calc R . . . .
C23 C 0.88913(15) 0.24545(12) 0.36739(11) 0.0283(3) Uani 1 1 d . . . . .
H23 H 0.9501 0.2401 0.4124 0.034 Uiso 1 1 calc R . . . .
C8 C 0.43365(15) 0.15621(12) 0.32167(11) 0.0289(3) Uani 1 1 d . . . . .
H8A H 0.4720 0.0859 0.3167 0.035 Uiso 1 1 calc R . . . .
H8B H 0.4833 0.1691 0.3683 0.035 Uiso 1 1 calc R . . . .
C6 C 0.61704(13) 0.25509(10) 0.16030(10) 0.0210(2) Uani 1 1 d . . . . .
C33 C 0.7534(2) 0.19621(14) -0.32323(13) 0.0441(4) Uani 1 1 d . . . . .
H33 H 0.7608 0.2449 -0.3925 0.053 Uiso 1 1 calc R . . . .
C31 C 0.67994(16) 0.02669(12) -0.18895(12) 0.0317(3) Uani 1 1 d . . . . .
H31 H 0.6364 -0.0371 -0.1690 0.038 Uiso 1 1 calc R . . . .
C13 C 0.77360(18) 0.46358(14) -0.11427(12) 0.0395(4) Uani 1 1 d . . . . .
H13A H 0.7167 0.4443 -0.1525 0.047 Uiso 1 1 calc R . . . .
H13B H 0.7283 0.5307 -0.1049 0.047 Uiso 1 1 calc R . . . .
C12 C 0.77525(15) 0.37333(11) -0.00713(11) 0.0272(3) Uani 1 1 d . . . . .
H12A H 0.8301 0.3930 0.0322 0.033 Uiso 1 1 calc R . . . .
H12B H 0.8215 0.3062 -0.0159 0.033 Uiso 1 1 calc R . . . .
C25 C 0.63890(17) -0.20255(12) 0.10193(12) 0.0321(3) Uani 1 1 d . . . . .
H25 H 0.5752 -0.1690 0.1431 0.038 Uiso 1 1 calc R . . . .
C27 C 0.7375(2) -0.36494(12) 0.06592(14) 0.0417(4) Uani 1 1 d . . . . .
H27 H 0.7404 -0.4400 0.0829 0.050 Uiso 1 1 calc R . . . .
C1 C 0.75645(16) 0.49093(12) 0.42019(11) 0.0312(3) Uani 1 1 d . . . . .
C26 C 0.6445(2) -0.31493(13) 0.12775(13) 0.0404(4) Uani 1 1 d . . . . .
H26 H 0.5854 -0.3566 0.1868 0.049 Uiso 1 1 calc R . . . .
C10 C 0.2469(2) 0.07039(16) 0.47896(15) 0.0539(5) Uani 1 1 d . . . . .
H10A H 0.2937 0.0879 0.5235 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.2822 -0.0018 0.4798 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.1464 0.0729 0.5040 0.081 Uiso 1 1 calc GR . . . .
C36 C 0.6642(3) 0.53190(17) 0.61907(15) 0.0616(6) Uani 1 1 d . . . . .
H36A H 0.5797 0.4975 0.6303 0.092 Uiso 1 1 calc GR . . . .
H36B H 0.6440 0.5861 0.6509 0.092 Uiso 1 1 calc GR . . . .
H36C H 0.7369 0.4778 0.6500 0.092 Uiso 1 1 calc GR . . . .
C37 C 0.5849(3) 0.70221(18) 0.4188(2) 0.0667(6) Uani 1 1 d . . . . .
H37A H 0.6184 0.7407 0.3457 0.100 Uiso 1 1 calc GR . . . .
H37B H 0.5605 0.7531 0.4545 0.100 Uiso 1 1 calc GR . . . .
H37C H 0.5025 0.6670 0.4261 0.100 Uiso 1 1 calc GR . . . .
C14 C 0.9202(2) 0.48433(18) -0.17937(15) 0.0550(5) Uani 1 1 d . . . . .
H14A H 0.9761 0.5063 -0.1434 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.9118 0.5413 -0.2463 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.9655 0.4185 -0.1897 0.082 Uiso 1 1 calc GR . . . .
C38 C 0.8930(2) 0.6602(2) 0.4502(3) 0.0825(9) Uani 1 1 d . . . . .
H38A H 0.9641 0.6051 0.4823 0.124 Uiso 1 1 calc GR . . . .
H38B H 0.8774 0.7169 0.4787 0.124 Uiso 1 1 calc GR . . . .
H38C H 0.9246 0.6909 0.3758 0.124 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.8399(15) . ?
Si1 C36 1.8460(19) . ?
Si1 C37 1.848(2) . ?
Si1 C38 1.843(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.3983(18) . ?
C16 C15 1.3814(18) . ?
C3 C4 1.4028(19) . ?
C3 C2 1.4391(19) . ?
C3 C23 1.404(2) . ?
C17 C18 1.397(2) . ?
C17 N1 1.4265(17) . ?
C35 H35 0.9300 . ?
C35 C30 1.3981(19) . ?
C35 C34 1.382(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(2) . ?
C28 C27 1.380(3) . ?
C5 C4 1.3786(18) . ?
C5 C21 1.4066(18) . ?
C5 C6 1.5186(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(3) . ?
C32 C31 1.385(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.522(2) . ?
C9 C10 1.517(2) . ?
C4 H4 0.9300 . ?
C20 C15 1.4019(18) . ?
C20 C21 1.4689(18) . ?
C20 C19 1.3937(19) . ?
C2 C1 1.206(2) . ?
C24 C29 1.393(2) . ?
C24 N1 1.4247(17) . ?
C24 C25 1.390(2) . ?
C29 H29 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.394(2) . ?
C15 C6 1.5208(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5237(18) . ?
C7 C6 1.5479(17) . ?
C21 C22 1.3918(19) . ?
C30 N1 1.4112(18) . ?
C30 C31 1.398(2) . ?
C19 H19 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.382(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C6 1.5449(17) . ?
C11 C12 1.5261(19) . ?
C23 H23 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C33 H33 0.9300 . ?
C31 H31 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.5174(19) . ?
C13 C14 1.516(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.391(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.382(3) . ?
C26 H26 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
C1 Si1 C36 107.19(8) . . ?
C1 Si1 C37 109.42(9) . . ?
C1 Si1 C38 109.10(8) . . ?
C36 Si1 C37 108.78(12) . . ?
C38 Si1 C36 111.47(13) . . ?
C38 Si1 C37 110.79(13) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 118.93(12) . . ?
C4 C3 C2 119.36(13) . . ?
C4 C3 C23 119.50(12) . . ?
C23 C3 C2 121.14(13) . . ?
C16 C17 N1 119.06(12) . . ?
C18 C17 C16 120.02(12) . . ?
C18 C17 N1 120.78(12) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C30 120.54(14) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.57(15) . . ?
C4 C5 C21 120.79(12) . . ?
C4 C5 C6 127.98(12) . . ?
C21 C5 C6 111.21(11) . . ?
C33 C32 H32 119.5 . . ?
C33 C32 C31 121.00(16) . . ?
C31 C32 H32 119.5 . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C10 C9 C8 113.35(15) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.56(12) . . ?
C5 C4 H4 120.2 . . ?
C15 C20 C21 108.37(11) . . ?
C19 C20 C15 119.85(12) . . ?
C19 C20 C21 131.72(12) . . ?
C1 C2 C3 177.35(16) . . ?
C29 C24 N1 121.15(13) . . ?
C25 C24 C29 119.68(13) . . ?
C25 C24 N1 119.17(13) . . ?
C28 C29 C24 119.70(15) . . ?
C28 C29 H29 120.2 . . ?
C24 C29 H29 120.2 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.84(12) . . ?
C19 C18 H18 119.6 . . ?
C16 C15 C20 121.21(12) . . ?
C16 C15 C6 127.56(12) . . ?
C20 C15 C6 111.16(11) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C8 C7 C6 115.38(11) . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C5 C21 C20 108.07(11) . . ?
C22 C21 C5 119.94(12) . . ?
C22 C21 C20 131.99(12) . . ?
C35 C30 N1 121.08(13) . . ?
C35 C30 C31 118.36(13) . . ?
C31 C30 N1 120.55(12) . . ?
C24 N1 C17 118.51(11) . . ?
C30 N1 C17 118.98(11) . . ?
C30 N1 C24 120.86(11) . . ?
C20 C19 C18 118.94(12) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C35 C34 H34 119.5 . . ?
C35 C34 C33 120.95(15) . . ?
C33 C34 H34 119.5 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.33(13) . . ?
C23 C22 H22 120.3 . . ?
H11A C11 H11B 107.5 . . ?
C6 C11 H11A 108.5 . . ?
C6 C11 H11B 108.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C12 C11 C6 115.17(11) . . ?
C3 C23 H23 119.6 . . ?
C22 C23 C3 120.87(12) . . ?
C22 C23 H23 119.6 . . ?
C9 C8 C7 111.81(12) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C5 C6 C15 101.11(10) . . ?
C5 C6 C7 111.02(10) . . ?
C5 C6 C11 112.59(10) . . ?
C15 C6 C7 111.64(10) . . ?
C15 C6 C11 111.42(10) . . ?
C11 C6 C7 108.94(10) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.85(15) . . ?
C34 C33 H33 120.6 . . ?
C32 C31 C30 120.28(14) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
H13A C13 H13B 107.7 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C14 C13 C12 113.60(14) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 C11 111.94(12) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.96(15) . . ?
C26 C25 H25 120.0 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.87(14) . . ?
C26 C27 H27 120.1 . . ?
C2 C1 Si1 178.19(14) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.21(15) . . ?
C27 C26 H26 119.9 . . ?
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 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C16 C17 C18 C19 -3.4(2) . . . . ?
C16 C17 N1 C24 -141.47(13) . . . . ?
C16 C17 N1 C30 53.02(18) . . . . ?
C16 C15 C6 C5 -174.20(12) . . . . ?
C16 C15 C6 C7 67.68(16) . . . . ?
C16 C15 C6 C11 -54.37(17) . . . . ?
C17 C16 C15 C20 -1.55(19) . . . . ?
C17 C16 C15 C6 175.26(12) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
C35 C30 N1 C17 17.09(19) . . . . ?
C35 C30 N1 C24 -148.06(13) . . . . ?
C35 C30 C31 C32 1.0(2) . . . . ?
C35 C34 C33 C32 1.3(3) . . . . ?
C28 C27 C26 C25 0.6(3) . . . . ?
C5 C21 C22 C23 0.99(19) . . . . ?
C4 C3 C23 C22 -0.3(2) . . . . ?
C4 C5 C21 C20 -179.99(11) . . . . ?
C4 C5 C21 C22 -0.89(19) . . . . ?
C4 C5 C6 C15 178.89(12) . . . . ?
C4 C5 C6 C7 -62.55(16) . . . . ?
C4 C5 C6 C11 59.89(17) . . . . ?
C20 C15 C6 C5 2.87(13) . . . . ?
C20 C15 C6 C7 -115.24(12) . . . . ?
C20 C15 C6 C11 122.70(12) . . . . ?
C20 C21 C22 C23 179.84(13) . . . . ?
C2 C3 C4 C5 -179.14(12) . . . . ?
C2 C3 C23 C22 179.24(13) . . . . ?
C24 C25 C26 C27 -1.0(2) . . . . ?
C29 C28 C27 C26 0.5(3) . . . . ?
C29 C24 N1 C17 -125.13(15) . . . . ?
C29 C24 N1 C30 40.09(19) . . . . ?
C29 C24 C25 C26 0.2(2) . . . . ?
C18 C17 N1 C24 42.93(19) . . . . ?
C18 C17 N1 C30 -122.58(14) . . . . ?
C15 C16 C17 C18 4.51(19) . . . . ?
C15 C16 C17 N1 -171.13(12) . . . . ?
C15 C20 C21 C5 0.67(14) . . . . ?
C15 C20 C21 C22 -178.28(13) . . . . ?
C15 C20 C19 C18 3.7(2) . . . . ?
C21 C5 C4 C3 0.18(19) . . . . ?
C21 C5 C6 C15 -2.44(13) . . . . ?
C21 C5 C6 C7 116.12(12) . . . . ?
C21 C5 C6 C11 -121.44(12) . . . . ?
C21 C20 C15 C16 174.97(11) . . . . ?
C21 C20 C15 C6 -2.32(14) . . . . ?
C21 C20 C19 C18 -173.18(13) . . . . ?
C21 C22 C23 C3 -0.4(2) . . . . ?
C30 C35 C34 C33 -1.3(2) . . . . ?
N1 C17 C18 C19 172.16(13) . . . . ?
N1 C24 C29 C28 -179.61(14) . . . . ?
N1 C24 C25 C26 -179.26(14) . . . . ?
N1 C30 C31 C32 179.90(14) . . . . ?
C19 C20 C15 C16 -2.60(19) . . . . ?
C19 C20 C15 C6 -179.88(11) . . . . ?
C19 C20 C21 C5 177.84(14) . . . . ?
C19 C20 C21 C22 -1.1(2) . . . . ?
C34 C35 C30 N1 -178.73(13) . . . . ?
C34 C35 C30 C31 0.1(2) . . . . ?
C23 C3 C4 C5 0.40(19) . . . . ?
C8 C7 C6 C5 -51.85(15) . . . . ?
C8 C7 C6 C15 60.15(15) . . . . ?
C8 C7 C6 C11 -176.38(11) . . . . ?
C6 C5 C4 C3 178.73(12) . . . . ?
C6 C5 C21 C20 1.23(14) . . . . ?
C6 C5 C21 C22 -179.66(11) . . . . ?
C6 C7 C8 C9 -179.92(12) . . . . ?
C6 C11 C12 C13 174.00(12) . . . . ?
C33 C32 C31 C30 -1.1(3) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C31 C30 N1 C17 -161.73(13) . . . . ?
C31 C30 N1 C24 33.12(19) . . . . ?
C12 C11 C6 C5 56.66(15) . . . . ?
C12 C11 C6 C15 -56.13(15) . . . . ?
C12 C11 C6 C7 -179.74(11) . . . . ?
C25 C24 C29 C28 1.0(2) . . . . ?
C25 C24 N1 C17 54.30(18) . . . . ?
C25 C24 N1 C30 -140.48(14) . . . . ?
C27 C28 C29 C24 -1.3(2) . . . . ?
C10 C9 C8 C7 -175.65(14) . . . . ?
C14 C13 C12 C11 -178.94(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_GM494
_database_code_depnum_ccdc_archive 'CCDC 1935871'
loop_
_audit_author_name
_audit_author_address
'Graeme Moxey'
;Australian National Univeristy
Australia
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 B10 N'
_chemical_formula_sum            'C34 H33 B10 N'
_chemical_formula_weight         563.71
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H33 B10 N1'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.7163(3)
_cell_length_b                   17.1816(3)
_cell_length_c                   9.89979(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3183.53(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12277
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.4150
_cell_measurement_theta_min      3.8030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.876
_diffrn_reflns_theta_min         3.323
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00  -42.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0650 -178.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -29.00   26.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0650   37.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00    5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0650  -99.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   28.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0650  -99.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega  -65.00   39.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.2994  -77.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   81.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.2994   57.0000   30.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0181160000
_diffrn_orient_matrix_UB_12      -0.0054984000
_diffrn_orient_matrix_UB_13      -0.0621895000
_diffrn_orient_matrix_UB_21      0.0154894000
_diffrn_orient_matrix_UB_22      0.0375350000
_diffrn_orient_matrix_UB_23      0.0061026000
_diffrn_orient_matrix_UB_31      0.0294675000
_diffrn_orient_matrix_UB_32      -0.0163181000
_diffrn_orient_matrix_UB_33      0.0349920000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                6532
_reflns_number_total             7657
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7657
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+0.4949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 2(3) -1(3)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5A), C6(H6A), C7(H7A), C8(H8A), C10(H10A), C11(H11), C13(H13),
 C14(H14), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
3.b 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Methods'
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B -0.19312(13) 0.43828(14) -0.3273(2) 0.0223(5) Uani 1 1 d . . . . .
H1 H -0.1610 0.4916 -0.3369 0.027 Uiso 1 1 calc R . . . .
B2 B -0.22545(12) 0.30274(13) -0.1703(2) 0.0222(5) Uani 1 1 d . . . . .
H2 H -0.2138 0.2686 -0.0789 0.027 Uiso 1 1 calc R . . . .
B3 B -0.28505(12) 0.44110(14) -0.2853(2) 0.0242(5) Uani 1 1 d . . . . .
H3 H -0.3130 0.4967 -0.2692 0.029 Uiso 1 1 calc R . . . .
B4 B -0.30559(12) 0.35703(14) -0.1876(3) 0.0245(5) Uani 1 1 d . . . . .
H4 H -0.3468 0.3577 -0.1083 0.029 Uiso 1 1 calc R . . . .
B5 B -0.17780(13) 0.35540(15) -0.4304(2) 0.0264(5) Uani 1 1 d . . . . .
H5 H -0.1361 0.3548 -0.5086 0.032 Uiso 1 1 calc R . . . .
B6 B -0.19793(13) 0.27160(15) -0.3332(3) 0.0262(5) Uani 1 1 d . . . . .
H6 H -0.1691 0.2165 -0.3486 0.031 Uiso 1 1 calc R . . . .
B7 B -0.25742(13) 0.41047(16) -0.4483(2) 0.0294(6) Uani 1 1 d . . . . .
H7 H -0.2676 0.4457 -0.5391 0.035 Uiso 1 1 calc R . . . .
B8 B -0.29018(13) 0.27419(15) -0.2897(3) 0.0283(5) Uani 1 1 d . . . . .
H8 H -0.3216 0.2206 -0.2771 0.034 Uiso 1 1 calc R . . . .
B9 B -0.32730(14) 0.36024(17) -0.3616(3) 0.0309(6) Uani 1 1 d . . . . .
H9 H -0.3831 0.3628 -0.3963 0.037 Uiso 1 1 calc R . . . .
B10 B -0.26127(13) 0.30714(17) -0.4510(3) 0.0316(6) Uani 1 1 d . . . . .
H10 H -0.2744 0.2749 -0.5438 0.038 Uiso 1 1 calc R . . . .
C1 C -0.22468(10) 0.40284(11) -0.17430(19) 0.0176(4) Uani 1 1 d . . . . .
C2 C -0.16048(10) 0.35211(11) -0.2607(2) 0.0186(4) Uani 1 1 d . . . . .
C3 C -0.20529(10) 0.44689(12) -0.0489(2) 0.0200(4) Uani 1 1 d . . . . .
C4 C -0.18693(12) 0.40962(14) 0.0704(2) 0.0288(5) Uani 1 1 d . . . . .
H4A H -0.1830 0.3557 0.0725 0.035 Uiso 1 1 calc R . . . .
C5 C -0.17438(13) 0.45275(16) 0.1867(2) 0.0398(6) Uani 1 1 d . . . . .
H5A H -0.1618 0.4276 0.2664 0.048 Uiso 1 1 calc R . . . .
C6 C -0.18064(12) 0.53296(16) 0.1843(3) 0.0412(6) Uani 1 1 d . . . . .
H6A H -0.1730 0.5617 0.2625 0.049 Uiso 1 1 calc R . . . .
C7 C -0.19812(13) 0.56980(15) 0.0666(3) 0.0396(6) Uani 1 1 d . . . . .
H7A H -0.2024 0.6237 0.0650 0.047 Uiso 1 1 calc R . . . .
C8 C -0.20950(12) 0.52753(13) -0.0501(2) 0.0297(5) Uani 1 1 d . . . . .
H8A H -0.2201 0.5533 -0.1302 0.036 Uiso 1 1 calc R . . . .
C9 C -0.08668(10) 0.35051(11) -0.20123(19) 0.0195(4) Uani 1 1 d . . . . .
C10 C -0.04760(11) 0.41826(13) -0.1825(2) 0.0289(5) Uani 1 1 d . . . . .
H10A H -0.0667 0.4657 -0.2098 0.035 Uiso 1 1 calc R . . . .
C11 C 0.01924(11) 0.41609(13) -0.1241(2) 0.0306(5) Uani 1 1 d . . . . .
H11 H 0.0445 0.4622 -0.1121 0.037 Uiso 1 1 calc R . . . .
C12 C 0.04951(10) 0.34594(13) -0.0827(2) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.01045(11) 0.27796(13) -0.1023(2) 0.0280(5) Uani 1 1 d . . . . .
H13 H 0.0298 0.2303 -0.0768 0.034 Uiso 1 1 calc R . . . .
C14 C -0.05677(11) 0.28056(13) -0.1593(2) 0.0261(5) Uani 1 1 d . . . . .
H14 H -0.0825 0.2347 -0.1698 0.031 Uiso 1 1 calc R . . . .
C15 C 0.11872(12) 0.34532(13) -0.0211(2) 0.0264(5) Uani 1 1 d . . . . .
C16 C 0.17759(11) 0.34737(12) 0.0266(2) 0.0240(4) Uani 1 1 d . . . . .
C17 C 0.24831(11) 0.34731(11) 0.0815(2) 0.0215(4) Uani 1 1 d . . . . .
C18 C 0.26305(11) 0.30756(13) 0.2006(2) 0.0265(5) Uani 1 1 d . . . . .
H18 H 0.2263 0.2821 0.2458 0.032 Uiso 1 1 calc R . . . .
C19 C 0.33141(11) 0.30525(13) 0.2528(2) 0.0281(5) Uani 1 1 d . . . . .
H19 H 0.3402 0.2787 0.3330 0.034 Uiso 1 1 calc R . . . .
C20 C 0.38738(11) 0.34247(12) 0.1862(2) 0.0253(4) Uani 1 1 d . . . . .
C21 C 0.37320(11) 0.38206(13) 0.0668(2) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.4101 0.4071 0.0214 0.031 Uiso 1 1 calc R . . . .
C22 C 0.30463(11) 0.38455(12) 0.0149(2) 0.0238(4) Uani 1 1 d . . . . .
H22 H 0.2959 0.4113 -0.0651 0.029 Uiso 1 1 calc R . . . .
C23 C 0.50465(11) 0.40339(13) 0.2258(2) 0.0306(5) Uani 1 1 d . . . . .
C24 C 0.48096(13) 0.47864(15) 0.2471(3) 0.0464(7) Uani 1 1 d . . . . .
H24 H 0.4339 0.4874 0.2727 0.056 Uiso 1 1 calc R . . . .
C25 C 0.52688(16) 0.54072(17) 0.2304(4) 0.0597(9) Uani 1 1 d . . . . .
H25 H 0.5101 0.5912 0.2426 0.072 Uiso 1 1 calc R . . . .
C26 C 0.59665(16) 0.52884(18) 0.1963(3) 0.0585(8) Uani 1 1 d . . . . .
H26 H 0.6274 0.5709 0.1855 0.070 Uiso 1 1 calc R . . . .
C27 C 0.62113(15) 0.45443(19) 0.1780(3) 0.0553(8) Uani 1 1 d . . . . .
H27 H 0.6689 0.4461 0.1565 0.066 Uiso 1 1 calc R . . . .
C28 C 0.57536(13) 0.39153(16) 0.1911(3) 0.0443(6) Uani 1 1 d . . . . .
H28 H 0.5922 0.3413 0.1766 0.053 Uiso 1 1 calc R . . . .
C29 C 0.48092(11) 0.26991(13) 0.3047(2) 0.0299(5) Uani 1 1 d . . . . .
C30 C 0.51454(14) 0.27335(16) 0.4294(3) 0.0460(7) Uani 1 1 d . . . . .
H30 H 0.5206 0.3210 0.4725 0.055 Uiso 1 1 calc R . . . .
C31 C 0.53903(15) 0.20591(18) 0.4897(3) 0.0518(8) Uani 1 1 d . . . . .
H31 H 0.5618 0.2086 0.5731 0.062 Uiso 1 1 calc R . . . .
C32 C 0.53013(13) 0.13482(16) 0.4278(3) 0.0447(7) Uani 1 1 d . . . . .
H32 H 0.5468 0.0896 0.4688 0.054 Uiso 1 1 calc R . . . .
C33 C 0.49606(12) 0.13138(14) 0.3038(3) 0.0363(5) Uani 1 1 d . . . . .
H33 H 0.4897 0.0836 0.2615 0.044 Uiso 1 1 calc R . . . .
C34 C 0.47145(11) 0.19842(13) 0.2426(2) 0.0298(5) Uani 1 1 d . . . . .
H34 H 0.4484 0.1956 0.1595 0.036 Uiso 1 1 calc R . . . .
N1 N 0.45724(9) 0.33920(11) 0.2398(2) 0.0344(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1 1.1000 . ?
B1 B3 1.771(3) . ?
B1 B5 1.776(3) . ?
B1 B7 1.764(3) . ?
B1 C1 1.736(3) . ?
B1 C2 1.732(3) . ?
B2 H2 1.1000 . ?
B2 B4 1.775(3) . ?
B2 B6 1.776(3) . ?
B2 B8 1.762(3) . ?
B2 C1 1.720(3) . ?
B2 C2 1.732(3) . ?
B3 H3 1.1000 . ?
B3 B4 1.780(4) . ?
B3 B7 1.774(3) . ?
B3 B9 1.768(4) . ?
B3 C1 1.708(3) . ?
B4 H4 1.1000 . ?
B4 B8 1.769(3) . ?
B4 B9 1.771(4) . ?
B4 C1 1.712(3) . ?
B5 H5 1.1000 . ?
B5 B6 1.772(4) . ?
B5 B7 1.774(3) . ?
B5 B10 1.780(4) . ?
B5 C2 1.712(3) . ?
B6 H6 1.1000 . ?
B6 B8 1.780(3) . ?
B6 B10 1.771(4) . ?
B6 C2 1.709(3) . ?
B7 H7 1.1000 . ?
B7 B9 1.786(4) . ?
B7 B10 1.777(4) . ?
B8 H8 1.1000 . ?
B8 B9 1.782(4) . ?
B8 B10 1.779(4) . ?
B9 H9 1.1000 . ?
B9 B10 1.773(4) . ?
B10 H10 1.1000 . ?
C1 C2 1.713(3) . ?
C1 C3 1.498(3) . ?
C2 C9 1.502(3) . ?
C3 C4 1.386(3) . ?
C3 C8 1.388(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.390(3) . ?
C5 H5A 0.9300 . ?
C5 C6 1.383(4) . ?
C6 H6A 0.9300 . ?
C6 C7 1.365(4) . ?
C7 H7A 0.9300 . ?
C7 C8 1.381(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.387(3) . ?
C9 C14 1.389(3) . ?
C10 H10A 0.9300 . ?
C10 C11 1.379(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(3) . ?
C12 C13 1.392(3) . ?
C12 C15 1.432(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.199(3) . ?
C16 C17 1.431(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.398(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(3) . ?
C20 C21 1.390(3) . ?
C20 N1 1.412(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(3) . ?
C23 C28 1.382(3) . ?
C23 N1 1.422(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(4) . ?
C29 C34 1.385(3) . ?
C29 N1 1.423(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(3) . ?
C34 H34 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
B3 B1 H1 122.0 . . ?
B3 B1 B5 108.30(17) . . ?
B5 B1 H1 122.0 . . ?
B7 B1 H1 122.7 . . ?
B7 B1 B3 60.25(13) . . ?
B7 B1 B5 60.17(14) . . ?
C1 B1 H1 123.6 . . ?
C1 B1 B3 58.28(13) . . ?
C1 B1 B5 105.99(16) . . ?
C1 B1 B7 105.38(17) . . ?
C2 B1 H1 123.5 . . ?
C2 B1 B3 106.08(17) . . ?
C2 B1 B5 58.42(13) . . ?
C2 B1 B7 105.52(17) . . ?
C2 B1 C1 59.22(12) . . ?
B4 B2 H2 121.8 . . ?
B4 B2 B6 108.41(17) . . ?
B6 B2 H2 122.0 . . ?
B8 B2 H2 122.6 . . ?
B8 B2 B4 60.03(13) . . ?
B8 B2 B6 60.41(14) . . ?
C1 B2 H2 123.4 . . ?
C1 B2 B4 58.63(12) . . ?
C1 B2 B6 106.13(17) . . ?
C1 B2 B8 105.58(16) . . ?
C1 B2 C2 59.51(12) . . ?
C2 B2 H2 123.2 . . ?
C2 B2 B4 106.63(16) . . ?
C2 B2 B6 58.29(13) . . ?
C2 B2 B8 105.80(17) . . ?
B1 B3 H3 121.3 . . ?
B1 B3 B4 108.37(16) . . ?
B1 B3 B7 59.68(13) . . ?
B4 B3 H3 121.5 . . ?
B7 B3 H3 121.8 . . ?
B7 B3 B4 108.44(18) . . ?
B9 B3 B1 108.23(17) . . ?
B9 B3 H3 122.1 . . ?
B9 B3 B4 59.87(14) . . ?
B9 B3 B7 60.57(15) . . ?
C1 B3 B1 59.84(12) . . ?
C1 B3 H3 123.7 . . ?
C1 B3 B4 58.73(13) . . ?
C1 B3 B7 106.16(16) . . ?
C1 B3 B9 105.57(17) . . ?
B2 B4 B3 107.24(16) . . ?
B2 B4 H4 121.9 . . ?
B3 B4 H4 122.0 . . ?
B8 B4 B2 59.64(13) . . ?
B8 B4 B3 107.89(18) . . ?
B8 B4 H4 122.0 . . ?
B8 B4 B9 60.45(15) . . ?
B9 B4 B2 107.71(17) . . ?
B9 B4 B3 59.72(15) . . ?
B9 B4 H4 122.2 . . ?
C1 B4 B2 59.10(12) . . ?
C1 B4 B3 58.51(12) . . ?
C1 B4 H4 124.1 . . ?
C1 B4 B8 105.64(16) . . ?
C1 B4 B9 105.28(17) . . ?
B1 B5 H5 121.8 . . ?
B1 B5 B10 107.31(17) . . ?
B6 B5 B1 107.75(17) . . ?
B6 B5 H5 121.7 . . ?
B6 B5 B7 107.98(18) . . ?
B6 B5 B10 59.81(15) . . ?
B7 B5 B1 59.59(13) . . ?
B7 B5 H5 122.1 . . ?
B7 B5 B10 59.99(15) . . ?
B10 B5 H5 122.6 . . ?
C2 B5 B1 59.52(12) . . ?
C2 B5 H5 123.8 . . ?
C2 B5 B6 58.70(13) . . ?
C2 B5 B7 105.92(16) . . ?
C2 B5 B10 105.25(18) . . ?
B2 B6 H6 121.8 . . ?
B2 B6 B8 59.41(13) . . ?
B5 B6 B2 108.07(17) . . ?
B5 B6 H6 121.3 . . ?
B5 B6 B8 108.51(18) . . ?
B8 B6 H6 122.0 . . ?
B10 B6 B2 107.46(17) . . ?
B10 B6 B5 60.32(15) . . ?
B10 B6 H6 122.2 . . ?
B10 B6 B8 60.11(14) . . ?
C2 B6 B2 59.57(12) . . ?
C2 B6 B5 58.89(13) . . ?
C2 B6 H6 123.6 . . ?
C2 B6 B8 106.02(16) . . ?
C2 B6 B10 105.79(18) . . ?
B1 B7 B3 60.07(13) . . ?
B1 B7 B5 60.24(13) . . ?
B1 B7 H7 121.6 . . ?
B1 B7 B9 107.72(17) . . ?
B1 B7 B10 107.98(17) . . ?
B3 B7 B5 108.22(16) . . ?
B3 B7 H7 122.0 . . ?
B3 B7 B9 59.55(14) . . ?
B3 B7 B10 107.37(18) . . ?
B5 B7 H7 121.4 . . ?
B5 B7 B9 108.03(19) . . ?
B5 B7 B10 60.18(14) . . ?
B9 B7 H7 122.0 . . ?
B10 B7 H7 122.0 . . ?
B10 B7 B9 59.67(15) . . ?
B2 B8 B4 60.33(13) . . ?
B2 B8 B6 60.17(13) . . ?
B2 B8 H8 121.7 . . ?
B2 B8 B9 107.76(17) . . ?
B2 B8 B10 107.73(17) . . ?
B4 B8 B6 108.46(17) . . ?
B4 B8 H8 121.5 . . ?
B4 B8 B9 59.82(14) . . ?
B4 B8 B10 107.84(19) . . ?
B6 B8 H8 121.7 . . ?
B6 B8 B9 107.58(19) . . ?
B9 B8 H8 122.1 . . ?
B10 B8 B6 59.70(14) . . ?
B10 B8 H8 122.1 . . ?
B10 B8 B9 59.71(15) . . ?
B3 B9 B4 60.41(14) . . ?
B3 B9 B7 59.87(15) . . ?
B3 B9 B8 107.87(17) . . ?
B3 B9 H9 121.7 . . ?
B3 B9 B10 107.82(18) . . ?
B4 B9 B7 108.32(17) . . ?
B4 B9 B8 59.73(15) . . ?
B4 B9 H9 121.5 . . ?
B4 B9 B10 108.04(18) . . ?
B7 B9 H9 121.7 . . ?
B8 B9 B7 107.90(18) . . ?
B8 B9 H9 121.9 . . ?
B10 B9 B7 59.91(16) . . ?
B10 B9 B8 60.05(15) . . ?
B10 B9 H9 121.8 . . ?
B5 B10 H10 121.8 . . ?
B6 B10 B5 59.86(14) . . ?
B6 B10 B7 107.89(17) . . ?
B6 B10 B8 60.19(15) . . ?
B6 B10 B9 108.38(18) . . ?
B6 B10 H10 121.7 . . ?
B7 B10 B5 59.83(14) . . ?
B7 B10 B8 108.45(17) . . ?
B7 B10 H10 121.6 . . ?
B8 B10 B5 108.20(17) . . ?
B8 B10 H10 121.4 . . ?
B9 B10 B5 108.35(18) . . ?
B9 B10 B7 60.42(15) . . ?
B9 B10 B8 60.23(15) . . ?
B9 B10 H10 121.3 . . ?
B2 C1 B1 111.94(16) . . ?
B3 C1 B1 61.88(13) . . ?
B3 C1 B2 113.21(15) . . ?
B3 C1 B4 62.76(14) . . ?
B3 C1 C2 109.78(15) . . ?
B4 C1 B1 113.28(16) . . ?
B4 C1 B2 62.27(13) . . ?
B4 C1 C2 110.37(14) . . ?
C2 C1 B1 60.27(12) . . ?
C2 C1 B2 60.58(12) . . ?
C3 C1 B1 117.59(16) . . ?
C3 C1 B2 119.20(16) . . ?
C3 C1 B3 119.93(16) . . ?
C3 C1 B4 120.69(16) . . ?
C3 C1 C2 120.04(15) . . ?
B1 C2 B2 111.57(15) . . ?
B5 C2 B1 62.07(13) . . ?
B5 C2 B2 112.99(16) . . ?
B5 C2 C1 109.90(15) . . ?
B6 C2 B1 112.79(16) . . ?
B6 C2 B2 62.14(13) . . ?
B6 C2 B5 62.41(14) . . ?
B6 C2 C1 109.50(15) . . ?
C1 C2 B1 60.51(12) . . ?
C1 C2 B2 59.91(12) . . ?
C9 C2 B1 119.29(16) . . ?
C9 C2 B2 115.73(16) . . ?
C9 C2 B5 124.02(16) . . ?
C9 C2 B6 121.82(16) . . ?
C9 C2 C1 117.29(15) . . ?
C4 C3 C1 122.16(18) . . ?
C4 C3 C8 118.84(19) . . ?
C8 C3 C1 118.91(18) . . ?
C3 C4 H4A 119.9 . . ?
C3 C4 C5 120.1(2) . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 H6A 120.1 . . ?
C6 C7 H7A 119.8 . . ?
C6 C7 C8 120.4(2) . . ?
C8 C7 H7A 119.8 . . ?
C3 C8 H8A 119.7 . . ?
C7 C8 C3 120.6(2) . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C2 121.46(17) . . ?
C10 C9 C14 118.27(18) . . ?
C14 C9 C2 120.23(18) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10A 119.6 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C15 120.0(2) . . ?
C13 C12 C11 118.13(19) . . ?
C13 C12 C15 121.9(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C12 177.1(2) . . ?
C15 C16 C17 178.1(2) . . ?
C18 C17 C16 120.39(19) . . ?
C18 C17 C22 118.35(19) . . ?
C22 C17 C16 121.23(19) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 N1 120.0(2) . . ?
C21 C20 C19 118.92(19) . . ?
C21 C20 N1 121.1(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C24 C23 N1 120.7(2) . . ?
C28 C23 C24 118.9(2) . . ?
C28 C23 N1 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.0(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 N1 120.5(2) . . ?
C34 C29 C30 119.4(2) . . ?
C34 C29 N1 120.1(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(2) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C20 N1 C23 120.66(18) . . ?
C20 N1 C29 119.41(18) . . ?
C23 N1 C29 119.90(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
B1 B3 B4 B2 0.0(2) . . . . ?
B1 B3 B4 B8 -62.9(2) . . . . ?
B1 B3 B4 B9 -100.86(18) . . . . ?
B1 B3 B4 C1 34.82(15) . . . . ?
B1 B3 B7 B5 37.59(17) . . . . ?
B1 B3 B7 B9 138.23(19) . . . . ?
B1 B3 B7 B10 101.13(18) . . . . ?
B1 B3 B9 B4 101.10(17) . . . . ?
B1 B3 B9 B7 -37.26(16) . . . . ?
B1 B3 B9 B8 63.5(2) . . . . ?
B1 B3 B9 B10 0.1(2) . . . . ?
B1 B3 C1 B2 -103.40(18) . . . . ?
B1 B3 C1 B4 -141.19(17) . . . . ?
B1 B3 C1 C2 -37.84(16) . . . . ?
B1 B3 C1 C3 107.35(19) . . . . ?
B1 B5 B6 B2 -0.1(2) . . . . ?
B1 B5 B6 B8 62.8(2) . . . . ?
B1 B5 B6 B10 100.09(18) . . . . ?
B1 B5 B6 C2 -35.12(15) . . . . ?
B1 B5 B7 B3 -37.51(17) . . . . ?
B1 B5 B7 B9 -100.52(18) . . . . ?
B1 B5 B7 B10 -137.51(18) . . . . ?
B1 B5 B10 B6 -100.84(18) . . . . ?
B1 B5 B10 B7 37.60(16) . . . . ?
B1 B5 B10 B8 -63.6(2) . . . . ?
B1 B5 B10 B9 0.2(2) . . . . ?
B1 B5 C2 B2 103.12(17) . . . . ?
B1 B5 C2 B6 140.52(17) . . . . ?
B1 B5 C2 C1 38.31(15) . . . . ?
B1 B5 C2 C9 -108.1(2) . . . . ?
B1 B7 B9 B3 37.30(17) . . . . ?
B1 B7 B9 B4 -0.2(2) . . . . ?
B1 B7 B9 B8 -63.4(2) . . . . ?
B1 B7 B9 B10 -100.86(18) . . . . ?
B1 B7 B10 B5 -38.06(16) . . . . ?
B1 B7 B10 B6 -1.0(2) . . . . ?
B1 B7 B10 B8 62.7(2) . . . . ?
B1 B7 B10 B9 100.42(19) . . . . ?
B1 C1 C2 B2 -144.68(16) . . . . ?
B1 C1 C2 B5 -39.00(16) . . . . ?
B1 C1 C2 B6 -105.77(18) . . . . ?
B1 C1 C2 C9 109.92(19) . . . . ?
B1 C1 C3 C4 -139.93(19) . . . . ?
B1 C1 C3 C8 43.6(3) . . . . ?
B1 C2 C9 C10 8.4(3) . . . . ?
B1 C2 C9 C14 -173.73(18) . . . . ?
B2 B4 B8 B6 -37.48(17) . . . . ?
B2 B4 B8 B9 -137.51(18) . . . . ?
B2 B4 B8 B10 -100.65(18) . . . . ?
B2 B4 B9 B3 -100.01(17) . . . . ?
B2 B4 B9 B7 -62.7(2) . . . . ?
B2 B4 B9 B8 37.72(16) . . . . ?
B2 B4 B9 B10 0.7(2) . . . . ?
B2 B4 C1 B1 103.49(17) . . . . ?
B2 B4 C1 B3 140.49(17) . . . . ?
B2 B4 C1 C2 38.08(15) . . . . ?
B2 B4 C1 C3 -109.20(19) . . . . ?
B2 B6 B8 B4 37.55(17) . . . . ?
B2 B6 B8 B9 100.79(18) . . . . ?
B2 B6 B8 B10 137.87(18) . . . . ?
B2 B6 B10 B5 101.24(18) . . . . ?
B2 B6 B10 B7 64.2(2) . . . . ?
B2 B6 B10 B8 -37.26(16) . . . . ?
B2 B6 B10 B9 0.2(2) . . . . ?
B2 B6 C2 B1 -103.24(17) . . . . ?
B2 B6 C2 B5 -140.77(17) . . . . ?
B2 B6 C2 C1 -37.92(15) . . . . ?
B2 B6 C2 C9 104.5(2) . . . . ?
B2 B8 B9 B3 -0.1(2) . . . . ?
B2 B8 B9 B4 -38.04(16) . . . . ?
B2 B8 B9 B7 63.1(2) . . . . ?
B2 B8 B9 B10 100.56(19) . . . . ?
B2 B8 B10 B5 0.6(2) . . . . ?
B2 B8 B10 B6 37.66(16) . . . . ?
B2 B8 B10 B7 -62.8(2) . . . . ?
B2 B8 B10 B9 -100.62(19) . . . . ?
B2 C1 C2 B1 144.68(16) . . . . ?
B2 C1 C2 B5 105.68(17) . . . . ?
B2 C1 C2 B6 38.90(15) . . . . ?
B2 C1 C2 C9 -105.40(18) . . . . ?
B2 C1 C3 C4 0.9(3) . . . . ?
B2 C1 C3 C8 -175.64(18) . . . . ?
B2 C2 C9 C10 -129.2(2) . . . . ?
B2 C2 C9 C14 48.7(2) . . . . ?
B3 B1 B5 B6 -63.2(2) . . . . ?
B3 B1 B5 B7 37.61(17) . . . . ?
B3 B1 B5 B10 -0.2(2) . . . . ?
B3 B1 B5 C2 -97.99(17) . . . . ?
B3 B1 B7 B5 -138.13(19) . . . . ?
B3 B1 B7 B9 -37.08(17) . . . . ?
B3 B1 B7 B10 -100.1(2) . . . . ?
B3 B1 C1 B2 105.46(17) . . . . ?
B3 B1 C1 B4 37.35(16) . . . . ?
B3 B1 C1 C2 138.34(17) . . . . ?
B3 B1 C1 C3 -111.04(19) . . . . ?
B3 B1 C2 B2 -3.5(2) . . . . ?
B3 B1 C2 B5 101.91(18) . . . . ?
B3 B1 C2 B6 64.2(2) . . . . ?
B3 B1 C2 C1 -36.04(14) . . . . ?
B3 B1 C2 C9 -142.71(17) . . . . ?
B3 B4 B8 B2 99.90(17) . . . . ?
B3 B4 B8 B6 62.4(2) . . . . ?
B3 B4 B8 B9 -37.62(17) . . . . ?
B3 B4 B8 B10 -0.8(2) . . . . ?
B3 B4 B9 B7 37.26(17) . . . . ?
B3 B4 B9 B8 137.72(18) . . . . ?
B3 B4 B9 B10 100.7(2) . . . . ?
B3 B4 C1 B1 -37.00(16) . . . . ?
B3 B4 C1 B2 -140.49(17) . . . . ?
B3 B4 C1 C2 -102.41(16) . . . . ?
B3 B4 C1 C3 110.3(2) . . . . ?
B3 B7 B9 B4 -37.49(16) . . . . ?
B3 B7 B9 B8 -100.68(19) . . . . ?
B3 B7 B9 B10 -138.17(18) . . . . ?
B3 B7 B10 B5 -101.43(17) . . . . ?
B3 B7 B10 B6 -64.4(2) . . . . ?
B3 B7 B10 B8 -0.7(2) . . . . ?
B3 B7 B10 B9 37.05(16) . . . . ?
B3 B9 B10 B5 -0.2(3) . . . . ?
B3 B9 B10 B6 63.3(2) . . . . ?
B3 B9 B10 B7 -37.30(17) . . . . ?
B3 B9 B10 B8 100.76(19) . . . . ?
B3 C1 C2 B1 38.54(16) . . . . ?
B3 C1 C2 B2 -106.14(17) . . . . ?
B3 C1 C2 B5 -0.5(2) . . . . ?
B3 C1 C2 B6 -67.24(19) . . . . ?
B3 C1 C2 C9 148.45(17) . . . . ?
B3 C1 C3 C4 148.30(19) . . . . ?
B3 C1 C3 C8 -28.2(3) . . . . ?
B4 B2 B6 B5 63.8(2) . . . . ?
B4 B2 B6 B8 -37.40(16) . . . . ?
B4 B2 B6 B10 0.2(2) . . . . ?
B4 B2 B6 C2 98.56(17) . . . . ?
B4 B2 B8 B6 138.29(19) . . . . ?
B4 B2 B8 B9 37.81(16) . . . . ?
B4 B2 B8 B10 100.8(2) . . . . ?
B4 B2 C1 B1 -105.64(17) . . . . ?
B4 B2 C1 B3 -37.98(16) . . . . ?
B4 B2 C1 C2 -138.41(16) . . . . ?
B4 B2 C1 C3 111.51(19) . . . . ?
B4 B2 C2 B1 3.5(2) . . . . ?
B4 B2 C2 B5 -64.2(2) . . . . ?
B4 B2 C2 B6 -101.70(18) . . . . ?
B4 B2 C2 C1 36.26(14) . . . . ?
B4 B2 C2 C9 144.26(17) . . . . ?
B4 B3 B7 B1 -100.94(18) . . . . ?
B4 B3 B7 B5 -63.3(2) . . . . ?
B4 B3 B7 B9 37.29(16) . . . . ?
B4 B3 B7 B10 0.2(2) . . . . ?
B4 B3 B9 B7 -138.36(17) . . . . ?
B4 B3 B9 B8 -37.62(17) . . . . ?
B4 B3 B9 B10 -101.0(2) . . . . ?
B4 B3 C1 B1 141.19(17) . . . . ?
B4 B3 C1 B2 37.79(16) . . . . ?
B4 B3 C1 C2 103.35(16) . . . . ?
B4 B3 C1 C3 -111.46(19) . . . . ?
B4 B8 B9 B3 37.92(16) . . . . ?
B4 B8 B9 B7 101.18(18) . . . . ?
B4 B8 B9 B10 138.60(18) . . . . ?
B4 B8 B10 B5 64.3(2) . . . . ?
B4 B8 B10 B6 101.37(18) . . . . ?
B4 B8 B10 B7 0.9(2) . . . . ?
B4 B8 B10 B9 -36.91(16) . . . . ?
B4 B9 B10 B5 -64.0(2) . . . . ?
B4 B9 B10 B6 -0.6(3) . . . . ?
B4 B9 B10 B7 -101.14(19) . . . . ?
B4 B9 B10 B8 36.92(17) . . . . ?
B4 C1 C2 B1 105.87(18) . . . . ?
B4 C1 C2 B2 -38.81(16) . . . . ?
B4 C1 C2 B5 66.9(2) . . . . ?
B4 C1 C2 B6 0.1(2) . . . . ?
B4 C1 C2 C9 -144.21(17) . . . . ?
B4 C1 C3 C4 74.1(2) . . . . ?
B4 C1 C3 C8 -102.4(2) . . . . ?
B5 B1 B3 B4 63.5(2) . . . . ?
B5 B1 B3 B7 -37.58(17) . . . . ?
B5 B1 B3 B9 0.1(2) . . . . ?
B5 B1 B3 C1 97.86(17) . . . . ?
B5 B1 B7 B3 138.13(19) . . . . ?
B5 B1 B7 B9 101.1(2) . . . . ?
B5 B1 B7 B10 38.03(16) . . . . ?
B5 B1 C1 B2 3.5(2) . . . . ?
B5 B1 C1 B3 -101.93(18) . . . . ?
B5 B1 C1 B4 -64.59(19) . . . . ?
B5 B1 C1 C2 36.41(14) . . . . ?
B5 B1 C1 C3 147.02(17) . . . . ?
B5 B1 C2 B2 -105.41(18) . . . . ?
B5 B1 C2 B6 -37.68(17) . . . . ?
B5 B1 C2 C1 -137.95(17) . . . . ?
B5 B1 C2 C9 115.4(2) . . . . ?
B5 B6 B8 B2 -100.49(18) . . . . ?
B5 B6 B8 B4 -62.9(2) . . . . ?
B5 B6 B8 B9 0.3(2) . . . . ?
B5 B6 B8 B10 37.38(16) . . . . ?
B5 B6 B10 B7 -37.06(16) . . . . ?
B5 B6 B10 B8 -138.50(18) . . . . ?
B5 B6 B10 B9 -101.0(2) . . . . ?
B5 B6 C2 B1 37.54(16) . . . . ?
B5 B6 C2 B2 140.77(17) . . . . ?
B5 B6 C2 C1 102.85(16) . . . . ?
B5 B6 C2 C9 -114.8(2) . . . . ?
B5 B7 B9 B3 100.95(18) . . . . ?
B5 B7 B9 B4 63.5(2) . . . . ?
B5 B7 B9 B8 0.3(2) . . . . ?
B5 B7 B9 B10 -37.22(17) . . . . ?
B5 B7 B10 B6 37.07(16) . . . . ?
B5 B7 B10 B8 100.77(18) . . . . ?
B5 B7 B10 B9 138.48(18) . . . . ?
B5 C2 C9 C10 82.8(3) . . . . ?
B5 C2 C9 C14 -99.4(2) . . . . ?
B6 B2 B4 B3 -63.4(2) . . . . ?
B6 B2 B4 B8 37.57(17) . . . . ?
B6 B2 B4 B9 -0.5(2) . . . . ?
B6 B2 B4 C1 -98.05(17) . . . . ?
B6 B2 B8 B4 -138.29(19) . . . . ?
B6 B2 B8 B9 -100.48(19) . . . . ?
B6 B2 B8 B10 -37.45(17) . . . . ?
B6 B2 C1 B1 -3.6(2) . . . . ?
B6 B2 C1 B3 64.1(2) . . . . ?
B6 B2 C1 B4 102.04(18) . . . . ?
B6 B2 C1 C2 -36.37(14) . . . . ?
B6 B2 C1 C3 -146.45(17) . . . . ?
B6 B2 C2 B1 105.20(18) . . . . ?
B6 B2 C2 B5 37.50(16) . . . . ?
B6 B2 C2 C1 137.96(16) . . . . ?
B6 B2 C2 C9 -114.04(19) . . . . ?
B6 B5 B7 B1 100.44(18) . . . . ?
B6 B5 B7 B3 62.9(2) . . . . ?
B6 B5 B7 B9 -0.1(2) . . . . ?
B6 B5 B7 B10 -37.07(16) . . . . ?
B6 B5 B10 B7 138.44(17) . . . . ?
B6 B5 B10 B8 37.24(17) . . . . ?
B6 B5 B10 B9 101.0(2) . . . . ?
B6 B5 C2 B1 -140.52(17) . . . . ?
B6 B5 C2 B2 -37.40(16) . . . . ?
B6 B5 C2 C1 -102.21(16) . . . . ?
B6 B5 C2 C9 111.4(2) . . . . ?
B6 B8 B9 B3 -63.6(2) . . . . ?
B6 B8 B9 B4 -101.53(17) . . . . ?
B6 B8 B9 B7 -0.4(2) . . . . ?
B6 B8 B9 B10 37.07(16) . . . . ?
B6 B8 B10 B5 -37.10(16) . . . . ?
B6 B8 B10 B7 -100.49(18) . . . . ?
B6 B8 B10 B9 -138.28(18) . . . . ?
B6 C2 C9 C10 158.9(2) . . . . ?
B6 C2 C9 C14 -23.2(3) . . . . ?
B7 B1 B3 B4 101.07(19) . . . . ?
B7 B1 B3 B9 37.65(18) . . . . ?
B7 B1 B3 C1 135.44(17) . . . . ?
B7 B1 B5 B6 -100.83(19) . . . . ?
B7 B1 B5 B10 -37.78(17) . . . . ?
B7 B1 B5 C2 -135.61(18) . . . . ?
B7 B1 C1 B2 66.27(19) . . . . ?
B7 B1 C1 B3 -39.18(15) . . . . ?
B7 B1 C1 B4 -1.8(2) . . . . ?
B7 B1 C1 C2 99.16(17) . . . . ?
B7 B1 C1 C3 -150.23(17) . . . . ?
B7 B1 C2 B2 -66.4(2) . . . . ?
B7 B1 C2 B5 39.04(16) . . . . ?
B7 B1 C2 B6 1.4(2) . . . . ?
B7 B1 C2 C1 -98.92(17) . . . . ?
B7 B1 C2 C9 154.42(17) . . . . ?
B7 B3 B4 B2 63.2(2) . . . . ?
B7 B3 B4 B8 0.4(2) . . . . ?
B7 B3 B4 B9 -37.60(15) . . . . ?
B7 B3 B4 C1 98.09(17) . . . . ?
B7 B3 B9 B4 138.36(17) . . . . ?
B7 B3 B9 B8 100.74(19) . . . . ?
B7 B3 B9 B10 37.31(17) . . . . ?
B7 B3 C1 B1 39.10(16) . . . . ?
B7 B3 C1 B2 -64.3(2) . . . . ?
B7 B3 C1 B4 -102.09(19) . . . . ?
B7 B3 C1 C2 1.3(2) . . . . ?
B7 B3 C1 C3 146.45(18) . . . . ?
B7 B5 B6 B2 -63.1(2) . . . . ?
B7 B5 B6 B8 -0.1(2) . . . . ?
B7 B5 B6 B10 37.15(16) . . . . ?
B7 B5 B6 C2 -98.06(17) . . . . ?
B7 B5 B10 B6 -138.44(17) . . . . ?
B7 B5 B10 B8 -101.20(19) . . . . ?
B7 B5 B10 B9 -37.40(18) . . . . ?
B7 B5 C2 B1 -38.86(16) . . . . ?
B7 B5 C2 B2 64.3(2) . . . . ?
B7 B5 C2 B6 101.66(19) . . . . ?
B7 B5 C2 C1 -0.5(2) . . . . ?
B7 B5 C2 C9 -146.93(19) . . . . ?
B7 B9 B10 B5 37.14(17) . . . . ?
B7 B9 B10 B6 100.58(19) . . . . ?
B7 B9 B10 B8 138.06(17) . . . . ?
B8 B2 B4 B3 -101.01(19) . . . . ?
B8 B2 B4 B9 -38.08(17) . . . . ?
B8 B2 B4 C1 -135.62(18) . . . . ?
B8 B2 B6 B5 101.25(19) . . . . ?
B8 B2 B6 B10 37.57(17) . . . . ?
B8 B2 B6 C2 135.97(18) . . . . ?
B8 B2 C1 B1 -66.7(2) . . . . ?
B8 B2 C1 B3 1.0(2) . . . . ?
B8 B2 C1 B4 38.98(16) . . . . ?
B8 B2 C1 C2 -99.43(17) . . . . ?
B8 B2 C1 C3 150.49(17) . . . . ?
B8 B2 C2 B1 66.3(2) . . . . ?
B8 B2 C2 B5 -1.4(2) . . . . ?
B8 B2 C2 B6 -38.92(16) . . . . ?
B8 B2 C2 C1 99.05(17) . . . . ?
B8 B2 C2 C9 -152.95(17) . . . . ?
B8 B4 B9 B3 -137.72(18) . . . . ?
B8 B4 B9 B7 -100.47(19) . . . . ?
B8 B4 B9 B10 -37.06(18) . . . . ?
B8 B4 C1 B1 64.7(2) . . . . ?
B8 B4 C1 B2 -38.81(16) . . . . ?
B8 B4 C1 B3 101.68(19) . . . . ?
B8 B4 C1 C2 -0.7(2) . . . . ?
B8 B4 C1 C3 -148.01(18) . . . . ?
B8 B6 B10 B5 138.50(18) . . . . ?
B8 B6 B10 B7 101.44(19) . . . . ?
B8 B6 B10 B9 37.50(18) . . . . ?
B8 B6 C2 B1 -64.7(2) . . . . ?
B8 B6 C2 B2 38.50(16) . . . . ?
B8 B6 C2 B5 -102.27(18) . . . . ?
B8 B6 C2 C1 0.6(2) . . . . ?
B8 B6 C2 C9 142.97(18) . . . . ?
B8 B9 B10 B5 -100.92(19) . . . . ?
B8 B9 B10 B6 -37.48(18) . . . . ?
B8 B9 B10 B7 -138.06(17) . . . . ?
B9 B3 B4 B2 100.82(18) . . . . ?
B9 B3 B4 B8 37.95(16) . . . . ?
B9 B3 B4 C1 135.68(17) . . . . ?
B9 B3 B7 B1 -138.23(19) . . . . ?
B9 B3 B7 B5 -100.6(2) . . . . ?
B9 B3 B7 B10 -37.10(17) . . . . ?
B9 B3 C1 B1 102.34(18) . . . . ?
B9 B3 C1 B2 -1.1(2) . . . . ?
B9 B3 C1 B4 -38.85(16) . . . . ?
B9 B3 C1 C2 64.50(19) . . . . ?
B9 B3 C1 C3 -150.31(18) . . . . ?
B9 B4 B8 B2 137.51(18) . . . . ?
B9 B4 B8 B6 100.0(2) . . . . ?
B9 B4 B8 B10 36.86(17) . . . . ?
B9 B4 C1 B1 1.7(2) . . . . ?
B9 B4 C1 B2 -101.78(18) . . . . ?
B9 B4 C1 B3 38.71(16) . . . . ?
B9 B4 C1 C2 -63.70(19) . . . . ?
B9 B4 C1 C3 149.02(18) . . . . ?
B9 B7 B10 B5 -138.48(18) . . . . ?
B9 B7 B10 B6 -101.41(19) . . . . ?
B9 B7 B10 B8 -37.71(16) . . . . ?
B9 B8 B10 B5 101.2(2) . . . . ?
B9 B8 B10 B6 138.28(18) . . . . ?
B9 B8 B10 B7 37.79(16) . . . . ?
B10 B5 B6 B2 -100.21(18) . . . . ?
B10 B5 B6 B8 -37.29(16) . . . . ?
B10 B5 B6 C2 -135.21(17) . . . . ?
B10 B5 B7 B1 137.51(18) . . . . ?
B10 B5 B7 B3 100.0(2) . . . . ?
B10 B5 B7 B9 36.99(17) . . . . ?
B10 B5 C2 B1 -101.38(18) . . . . ?
B10 B5 C2 B2 1.7(2) . . . . ?
B10 B5 C2 B6 39.14(16) . . . . ?
B10 B5 C2 C1 -63.1(2) . . . . ?
B10 B5 C2 C9 150.54(18) . . . . ?
B10 B6 B8 B2 -137.87(18) . . . . ?
B10 B6 B8 B4 -100.3(2) . . . . ?
B10 B6 B8 B9 -37.08(17) . . . . ?
B10 B6 C2 B1 -2.0(2) . . . . ?
B10 B6 C2 B2 101.27(18) . . . . ?
B10 B6 C2 B5 -39.50(16) . . . . ?
B10 B6 C2 C1 63.3(2) . . . . ?
B10 B6 C2 C9 -154.26(18) . . . . ?
B10 B7 B9 B3 138.17(18) . . . . ?
B10 B7 B9 B4 100.67(19) . . . . ?
B10 B7 B9 B8 37.49(16) . . . . ?
B10 B8 B9 B3 -100.68(19) . . . . ?
B10 B8 B9 B4 -138.60(18) . . . . ?
B10 B8 B9 B7 -37.42(16) . . . . ?
C1 B1 B3 B4 -34.37(15) . . . . ?
C1 B1 B3 B7 -135.44(17) . . . . ?
C1 B1 B3 B9 -97.79(18) . . . . ?
C1 B1 B5 B6 -2.0(2) . . . . ?
C1 B1 B5 B7 98.84(18) . . . . ?
C1 B1 B5 B10 61.1(2) . . . . ?
C1 B1 B5 C2 -36.77(14) . . . . ?
C1 B1 B7 B3 38.25(15) . . . . ?
C1 B1 B7 B5 -99.88(18) . . . . ?
C1 B1 B7 B9 1.2(2) . . . . ?
C1 B1 B7 B10 -61.8(2) . . . . ?
C1 B1 C2 B2 32.54(15) . . . . ?
C1 B1 C2 B5 137.95(17) . . . . ?
C1 B1 C2 B6 100.27(17) . . . . ?
C1 B1 C2 C9 -106.66(18) . . . . ?
C1 B2 B4 B3 34.61(14) . . . . ?
C1 B2 B4 B8 135.62(18) . . . . ?
C1 B2 B4 B9 97.54(18) . . . . ?
C1 B2 B6 B5 2.2(2) . . . . ?
C1 B2 B6 B8 -99.05(17) . . . . ?
C1 B2 B6 B10 -61.5(2) . . . . ?
C1 B2 B6 C2 36.92(14) . . . . ?
C1 B2 B8 B4 -38.31(15) . . . . ?
C1 B2 B8 B6 99.98(18) . . . . ?
C1 B2 B8 B9 -0.5(2) . . . . ?
C1 B2 B8 B10 62.5(2) . . . . ?
C1 B2 C2 B1 -32.76(15) . . . . ?
C1 B2 C2 B5 -100.46(16) . . . . ?
C1 B2 C2 B6 -137.96(16) . . . . ?
C1 B2 C2 C9 108.00(18) . . . . ?
C1 B3 B4 B2 -34.86(14) . . . . ?
C1 B3 B4 B8 -97.73(17) . . . . ?
C1 B3 B4 B9 -135.68(17) . . . . ?
C1 B3 B7 B1 -39.17(15) . . . . ?
C1 B3 B7 B5 -1.6(2) . . . . ?
C1 B3 B7 B9 99.06(18) . . . . ?
C1 B3 B7 B10 62.0(2) . . . . ?
C1 B3 B9 B4 38.31(15) . . . . ?
C1 B3 B9 B7 -100.05(18) . . . . ?
C1 B3 B9 B8 0.7(2) . . . . ?
C1 B3 B9 B10 -62.7(2) . . . . ?
C1 B4 B8 B2 38.55(16) . . . . ?
C1 B4 B8 B6 1.1(2) . . . . ?
C1 B4 B8 B9 -98.96(18) . . . . ?
C1 B4 B8 B10 -62.1(2) . . . . ?
C1 B4 B9 B3 -38.14(15) . . . . ?
C1 B4 B9 B7 -0.9(2) . . . . ?
C1 B4 B9 B8 99.58(17) . . . . ?
C1 B4 B9 B10 62.5(2) . . . . ?
C1 C2 C9 C10 -61.4(3) . . . . ?
C1 C2 C9 C14 116.5(2) . . . . ?
C1 C3 C4 C5 -175.3(2) . . . . ?
C1 C3 C8 C7 174.3(2) . . . . ?
C2 B1 B3 B4 2.1(2) . . . . ?
C2 B1 B3 B7 -98.97(18) . . . . ?
C2 B1 B3 B9 -61.3(2) . . . . ?
C2 B1 B3 C1 36.46(14) . . . . ?
C2 B1 B5 B6 34.78(15) . . . . ?
C2 B1 B5 B7 135.61(18) . . . . ?
C2 B1 B5 B10 97.83(19) . . . . ?
C2 B1 B7 B3 99.92(17) . . . . ?
C2 B1 B7 B5 -38.21(16) . . . . ?
C2 B1 B7 B9 62.8(2) . . . . ?
C2 B1 B7 B10 -0.2(2) . . . . ?
C2 B1 C1 B2 -32.88(15) . . . . ?
C2 B1 C1 B3 -138.34(17) . . . . ?
C2 B1 C1 B4 -100.99(16) . . . . ?
C2 B1 C1 C3 110.62(18) . . . . ?
C2 B2 B4 B3 -2.0(2) . . . . ?
C2 B2 B4 B8 98.97(18) . . . . ?
C2 B2 B4 B9 60.9(2) . . . . ?
C2 B2 B4 C1 -36.65(14) . . . . ?
C2 B2 B6 B5 -34.71(15) . . . . ?
C2 B2 B6 B8 -135.97(18) . . . . ?
C2 B2 B6 B10 -98.40(19) . . . . ?
C2 B2 B8 B4 -100.37(17) . . . . ?
C2 B2 B8 B6 37.92(16) . . . . ?
C2 B2 B8 B9 -62.6(2) . . . . ?
C2 B2 B8 B10 0.5(2) . . . . ?
C2 B2 C1 B1 32.77(15) . . . . ?
C2 B2 C1 B3 100.42(17) . . . . ?
C2 B2 C1 B4 138.41(16) . . . . ?
C2 B2 C1 C3 -110.08(18) . . . . ?
C2 B5 B6 B2 35.00(15) . . . . ?
C2 B5 B6 B8 97.92(17) . . . . ?
C2 B5 B6 B10 135.21(17) . . . . ?
C2 B5 B7 B1 38.82(16) . . . . ?
C2 B5 B7 B3 1.3(2) . . . . ?
C2 B5 B7 B9 -61.7(2) . . . . ?
C2 B5 B7 B10 -98.69(19) . . . . ?
C2 B5 B10 B6 -38.61(15) . . . . ?
C2 B5 B10 B7 99.84(17) . . . . ?
C2 B5 B10 B8 -1.4(2) . . . . ?
C2 B5 B10 B9 62.4(2) . . . . ?
C2 B6 B8 B2 -38.58(15) . . . . ?
C2 B6 B8 B4 -1.0(2) . . . . ?
C2 B6 B8 B9 62.2(2) . . . . ?
C2 B6 B8 B10 99.29(19) . . . . ?
C2 B6 B10 B5 38.81(15) . . . . ?
C2 B6 B10 B7 1.8(2) . . . . ?
C2 B6 B10 B8 -99.69(17) . . . . ?
C2 B6 B10 B9 -62.2(2) . . . . ?
C2 C1 C3 C4 -70.1(2) . . . . ?
C2 C1 C3 C8 113.4(2) . . . . ?
C2 C9 C10 C11 178.0(2) . . . . ?
C2 C9 C14 C13 -178.91(19) . . . . ?
C3 C1 C2 B1 -106.61(19) . . . . ?
C3 C1 C2 B2 108.71(19) . . . . ?
C3 C1 C2 B5 -145.61(18) . . . . ?
C3 C1 C2 B6 147.62(17) . . . . ?
C3 C1 C2 C9 3.3(2) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C3 C8 C7 -2.3(3) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C3 1.8(4) . . . . ?
C8 C3 C4 C5 1.2(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C9 C14 C13 -1.0(3) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C10 C11 C12 C15 -179.4(2) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 C9 1.4(3) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C15 C12 C13 C14 178.6(2) . . . . ?
C16 C17 C18 C19 178.2(2) . . . . ?
C16 C17 C22 C21 -178.0(2) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C18 C19 C20 N1 -179.4(2) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C19 C20 N1 C23 -145.8(2) . . . . ?
C19 C20 N1 C29 36.2(3) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C21 C20 N1 C23 34.6(3) . . . . ?
C21 C20 N1 C29 -143.4(2) . . . . ?
C22 C17 C18 C19 0.5(3) . . . . ?
C23 C24 C25 C26 -1.7(5) . . . . ?
C24 C23 C28 C27 -0.1(4) . . . . ?
C24 C23 N1 C20 43.5(4) . . . . ?
C24 C23 N1 C29 -138.5(3) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 C28 1.3(5) . . . . ?
C26 C27 C28 C23 -1.3(5) . . . . ?
C28 C23 C24 C25 1.7(4) . . . . ?
C28 C23 N1 C20 -136.8(2) . . . . ?
C28 C23 N1 C29 41.2(3) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C29 C34 C33 -0.8(3) . . . . ?
C30 C29 N1 C20 -132.1(2) . . . . ?
C30 C29 N1 C23 49.9(3) . . . . ?
C30 C31 C32 C33 -0.1(5) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
C34 C29 C30 C31 0.8(4) . . . . ?
C34 C29 N1 C20 48.8(3) . . . . ?
C34 C29 N1 C23 -129.2(2) . . . . ?
N1 C20 C21 C22 179.7(2) . . . . ?
N1 C23 C24 C25 -178.6(3) . . . . ?
N1 C23 C28 C27 -179.9(3) . . . . ?
N1 C29 C30 C31 -178.2(2) . . . . ?
N1 C29 C34 C33 178.3(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 2(3)
2 -1(3)
####################################################################### 
# 
# 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_GM467
_database_code_depnum_ccdc_archive 'CCDC 1935867'
loop_
_audit_author_name
_audit_author_address
'Graeme Moxey'
;Australian National Univeristy
Australia
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H43 B10 I'
_chemical_formula_sum            'C27 H43 B10 I'
_chemical_formula_weight         602.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H43 B10 I1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.37394(8)
_cell_length_b                   15.47174(10)
_cell_length_c                   16.34898(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.7934(6)
_cell_angle_gamma                90
_cell_volume                     3084.34(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15398
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1550
_cell_measurement_theta_min      2.7490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23841
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.179
_diffrn_reflns_theta_min         3.625
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   51.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1504 -125.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1504  -38.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
  3 omega   47.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1504 -125.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   25.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1504   38.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1504  -57.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega   21.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1504   57.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1504   57.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  8 omega   28.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.1504 -125.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
  9 omega  150.00  178.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   91.00  171.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 11 omega   73.00  121.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega  103.00  143.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  115.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega   46.00   72.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   51.00   77.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -125.0000  104.9450 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   60.00   98.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00  143.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -30.0000 106

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   90.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   89.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 20 omega   91.00  116.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00  125.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 22 omega   41.00   78.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 23 omega   81.00  107.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   94.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 25 omega   97.00  171.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
 26 omega  153.00  178.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   82.00  121.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -125.0000  104.9450 39

#__ type_ start__ end____ width___ exp.time_
 28 omega   73.00  115.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
 29 omega   93.00  119.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -118.0000 -162.9269 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   42.00  126.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 31 omega   40.00   87.00   1.0000   21.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -118.0000 -162.9269 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0727737000
_diffrn_orient_matrix_UB_12      0.0658007000
_diffrn_orient_matrix_UB_13      -0.0359346000
_diffrn_orient_matrix_UB_21      -0.0504430000
_diffrn_orient_matrix_UB_22      -0.0284544000
_diffrn_orient_matrix_UB_23      -0.0885900000
_diffrn_orient_matrix_UB_31      -0.0900865000
_diffrn_orient_matrix_UB_32      0.0691278000
_diffrn_orient_matrix_UB_33      -0.0022416000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5830
_reflns_number_total             6056
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+4.6143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 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), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8A), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
2.d 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Methods'
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5139(2) 0.61997(19) 0.76253(18) 0.0183(5) Uani 1 1 d . . . . .
H1 H 0.4332 0.6395 0.7283 0.022 Uiso 1 1 calc R . . . .
B2 B 0.6544(2) 0.4806(2) 0.82502(18) 0.0183(5) Uani 1 1 d . . . . .
H2 H 0.6644 0.4101 0.8310 0.022 Uiso 1 1 calc R . . . .
B3 B 0.6340(2) 0.6275(2) 0.71772(18) 0.0197(6) Uani 1 1 d . . . . .
H3 H 0.6321 0.6527 0.6546 0.024 Uiso 1 1 calc R . . . .
B4 B 0.7219(2) 0.5419(2) 0.75726(18) 0.0198(6) Uani 1 1 d . . . . .
H4 H 0.7777 0.5116 0.7200 0.024 Uiso 1 1 calc R . . . .
B5 B 0.5499(3) 0.63472(19) 0.87145(19) 0.0205(6) Uani 1 1 d . . . . .
H5 H 0.4934 0.6648 0.9082 0.025 Uiso 1 1 calc R . . . .
B6 B 0.6379(2) 0.5476(2) 0.91096(18) 0.0210(6) Uani 1 1 d . . . . .
H6 H 0.6388 0.5211 0.9735 0.025 Uiso 1 1 calc R . . . .
B7 B 0.6165(3) 0.6959(2) 0.8024(2) 0.0235(6) Uani 1 1 d . . . . .
H7 H 0.6037 0.7660 0.7947 0.028 Uiso 1 1 calc R . . . .
B8 B 0.7590(2) 0.5542(2) 0.86594(19) 0.0231(6) Uani 1 1 d . . . . .
H8 H 0.8388 0.5320 0.8996 0.028 Uiso 1 1 calc R . . . .
B9 B 0.7463(3) 0.6468(2) 0.79914(19) 0.0230(6) Uani 1 1 d . . . . .
H9 H 0.8179 0.6853 0.7895 0.028 Uiso 1 1 calc R . . . .
B10 B 0.6946(3) 0.6508(2) 0.8946(2) 0.0263(7) Uani 1 1 d . . . . .
H10 H 0.7328 0.6917 0.9466 0.032 Uiso 1 1 calc R . . . .
C1 C 0.5822(2) 0.52952(17) 0.73844(15) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.53232(19) 0.53323(16) 0.82989(15) 0.0140(4) Uani 1 1 d . . . . .
C3 C 0.5201(2) 0.47241(18) 0.67022(16) 0.0206(5) Uani 1 1 d . . . . .
H3A H 0.4783 0.4301 0.6956 0.025 Uiso 1 1 calc R . . . .
H3B H 0.4682 0.5081 0.6338 0.025 Uiso 1 1 calc R . . . .
C4 C 0.5914(2) 0.42488(19) 0.61784(16) 0.0224(5) Uani 1 1 d . . . . .
H4A H 0.6393 0.3851 0.6529 0.027 Uiso 1 1 calc R . . . .
H4B H 0.6372 0.4663 0.5951 0.027 Uiso 1 1 calc R . . . .
C5 C 0.5231(2) 0.37448(19) 0.54666(17) 0.0232(5) Uani 1 1 d . . . . .
H5A H 0.4767 0.3336 0.5694 0.028 Uiso 1 1 calc R . . . .
H5B H 0.4758 0.4144 0.5114 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5937(3) 0.3261(2) 0.4947(2) 0.0336(7) Uani 1 1 d . . . . .
H6A H 0.5477 0.2994 0.4484 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.6353 0.2825 0.5280 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.6429 0.3658 0.4748 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.4355(2) 0.47776(16) 0.83959(14) 0.0141(4) Uani 1 1 d . . . . .
C8 C 0.3283(2) 0.50552(15) 0.80966(14) 0.0141(5) Uani 1 1 d . . . . .
H8A H 0.3158 0.5592 0.7842 0.017 Uiso 1 1 calc R . . . .
C9 C 0.2410(2) 0.45206(15) 0.81849(14) 0.0130(4) Uani 1 1 d . . . . .
C10 C 0.11904(19) 0.46695(15) 0.78702(15) 0.0134(4) Uani 1 1 d . . . . .
C11 C 0.0968(2) 0.47394(17) 0.69115(15) 0.0169(5) Uani 1 1 d . . . . .
H11A H 0.0187 0.4823 0.6728 0.020 Uiso 1 1 calc R . . . .
H11B H 0.1340 0.5248 0.6751 0.020 Uiso 1 1 calc R . . . .
C12 C 0.1333(3) 0.39590(19) 0.64624(17) 0.0263(6) Uani 1 1 d . . . . .
H12A H 0.0946 0.3452 0.6609 0.032 Uiso 1 1 calc R . . . .
H12B H 0.2110 0.3865 0.6654 0.032 Uiso 1 1 calc R . . . .
C13 C 0.1134(3) 0.4049(2) 0.55215(17) 0.0315(7) Uani 1 1 d . . . . .
H13A H 0.1241 0.3489 0.5280 0.038 Uiso 1 1 calc R . . . .
H13B H 0.0376 0.4216 0.5337 0.038 Uiso 1 1 calc R . . . .
C14 C 0.1873(3) 0.4704(3) 0.5196(2) 0.0490(10) Uani 1 1 d . . . . .
H14A H 0.1729 0.4700 0.4600 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.2626 0.4555 0.5388 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.1730 0.5269 0.5393 0.074 Uiso 1 1 calc GR . . . .
C15 C 0.0761(2) 0.54908(16) 0.82444(15) 0.0153(5) Uani 1 1 d . . . . .
H15A H 0.1115 0.5990 0.8046 0.018 Uiso 1 1 calc R . . . .
H15B H -0.0019 0.5540 0.8039 0.018 Uiso 1 1 calc R . . . .
C16 C 0.0945(2) 0.55215(19) 0.91904(17) 0.0247(6) Uani 1 1 d . . . . .
H16A H 0.1721 0.5449 0.9400 0.030 Uiso 1 1 calc R . . . .
H16B H 0.0561 0.5041 0.9392 0.030 Uiso 1 1 calc R . . . .
C17 C 0.0553(3) 0.6365(2) 0.9537(2) 0.0314(7) Uani 1 1 d . . . . .
H17A H -0.0218 0.6443 0.9313 0.038 Uiso 1 1 calc R . . . .
H17B H 0.0621 0.6310 1.0134 0.038 Uiso 1 1 calc R . . . .
C18 C 0.1161(4) 0.7155(3) 0.9348(3) 0.0587(12) Uani 1 1 d . . . . .
H18A H 0.1933 0.7071 0.9533 0.088 Uiso 1 1 calc GR . . . .
H18B H 0.0917 0.7643 0.9630 0.088 Uiso 1 1 calc GR . . . .
H18C H 0.1025 0.7258 0.8761 0.088 Uiso 1 1 calc GR . . . .
C19 C 0.0706(2) 0.38378(16) 0.81503(14) 0.0142(5) Uani 1 1 d . . . . .
C20 C -0.0385(2) 0.35810(17) 0.80209(15) 0.0171(5) Uani 1 1 d . . . . .
H20 H -0.0939 0.3946 0.7766 0.021 Uiso 1 1 calc R . . . .
C21 C -0.0620(2) 0.27573(17) 0.82864(16) 0.0179(5) Uani 1 1 d . . . . .
C22 C 0.0191(2) 0.21948(17) 0.86672(16) 0.0191(5) Uani 1 1 d . . . . .
H22 H 0.0005 0.1646 0.8830 0.023 Uiso 1 1 calc R . . . .
C23 C 0.1279(2) 0.24597(17) 0.88015(16) 0.0178(5) Uani 1 1 d . . . . .
H23 H 0.1831 0.2094 0.9058 0.021 Uiso 1 1 calc R . . . .
C24 C 0.15301(19) 0.32834(16) 0.85449(14) 0.0138(4) Uani 1 1 d . . . . .
C25 C 0.2594(2) 0.37137(16) 0.85730(14) 0.0135(4) Uani 1 1 d . . . . .
C26 C 0.3651(2) 0.34484(16) 0.88981(15) 0.0155(5) Uani 1 1 d . . . . .
H26 H 0.3772 0.2922 0.9174 0.019 Uiso 1 1 calc R . . . .
C27 C 0.4526(2) 0.39811(16) 0.88052(15) 0.0156(5) Uani 1 1 d . . . . .
H27 H 0.5237 0.3806 0.9019 0.019 Uiso 1 1 calc R . . . .
I1 I -0.22544(2) 0.23403(2) 0.81184(2) 0.03126(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1 1.1000 . ?
B1 B3 1.769(4) . ?
B1 B5 1.775(4) . ?
B1 B7 1.771(4) . ?
B1 C1 1.715(4) . ?
B1 C2 1.726(4) . ?
B2 H2 1.1000 . ?
B2 B4 1.772(4) . ?
B2 B6 1.786(4) . ?
B2 B8 1.768(4) . ?
B2 C1 1.716(4) . ?
B2 C2 1.729(4) . ?
B3 H3 1.1000 . ?
B3 B4 1.765(4) . ?
B3 B7 1.786(4) . ?
B3 B9 1.778(4) . ?
B3 C1 1.702(4) . ?
B4 H4 1.1000 . ?
B4 B8 1.768(4) . ?
B4 B9 1.768(4) . ?
B4 C1 1.715(4) . ?
B5 H5 1.1000 . ?
B5 B6 1.783(4) . ?
B5 B7 1.779(4) . ?
B5 B10 1.783(5) . ?
B5 C2 1.710(4) . ?
B6 H6 1.1000 . ?
B6 B8 1.782(4) . ?
B6 B10 1.782(5) . ?
B6 C2 1.710(4) . ?
B7 H7 1.1000 . ?
B7 B9 1.786(5) . ?
B7 B10 1.787(5) . ?
B8 H8 1.1000 . ?
B8 B9 1.793(5) . ?
B8 B10 1.794(5) . ?
B9 H9 1.1000 . ?
B9 B10 1.785(4) . ?
B10 H10 1.1000 . ?
C1 C2 1.713(3) . ?
C1 C3 1.524(3) . ?
C2 C7 1.504(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.520(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.531(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.516(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.401(3) . ?
C7 C27 1.401(3) . ?
C8 H8A 0.9300 . ?
C8 C9 1.387(3) . ?
C9 C10 1.527(3) . ?
C9 C25 1.401(3) . ?
C10 C11 1.548(3) . ?
C10 C15 1.543(3) . ?
C10 C19 1.522(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.521(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.520(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.525(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.534(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.494(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.389(3) . ?
C19 C24 1.403(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(4) . ?
C21 C22 1.392(4) . ?
C21 I1 2.096(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(3) . ?
C24 C25 1.469(3) . ?
C25 C26 1.388(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(4) . ?
C27 H27 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
B3 B1 H1 121.6 . . ?
B3 B1 B5 108.8(2) . . ?
B3 B1 B7 60.57(17) . . ?
B5 B1 H1 121.8 . . ?
B7 B1 H1 122.5 . . ?
B7 B1 B5 60.22(17) . . ?
C1 B1 H1 123.1 . . ?
C1 B1 B3 58.46(16) . . ?
C1 B1 B5 106.6(2) . . ?
C1 B1 B7 106.0(2) . . ?
C1 B1 C2 59.69(15) . . ?
C2 B1 H1 123.2 . . ?
C2 B1 B3 106.6(2) . . ?
C2 B1 B5 58.44(15) . . ?
C2 B1 B7 105.8(2) . . ?
B4 B2 H2 121.9 . . ?
B4 B2 B6 108.1(2) . . ?
B6 B2 H2 122.2 . . ?
B8 B2 H2 122.7 . . ?
B8 B2 B4 59.93(17) . . ?
B8 B2 B6 60.17(17) . . ?
C1 B2 H2 123.1 . . ?
C1 B2 B4 58.87(15) . . ?
C1 B2 B6 106.2(2) . . ?
C1 B2 B8 105.9(2) . . ?
C1 B2 C2 59.61(14) . . ?
C2 B2 H2 123.3 . . ?
C2 B2 B4 106.6(2) . . ?
C2 B2 B6 58.19(15) . . ?
C2 B2 B8 105.6(2) . . ?
B1 B3 H3 121.7 . . ?
B1 B3 B7 59.77(17) . . ?
B1 B3 B9 107.8(2) . . ?
B4 B3 B1 107.9(2) . . ?
B4 B3 H3 121.6 . . ?
B4 B3 B7 108.0(2) . . ?
B4 B3 B9 59.86(18) . . ?
B7 B3 H3 122.1 . . ?
B9 B3 H3 122.2 . . ?
B9 B3 B7 60.14(18) . . ?
C1 B3 B1 59.17(15) . . ?
C1 B3 H3 123.6 . . ?
C1 B3 B4 59.24(16) . . ?
C1 B3 B7 105.9(2) . . ?
C1 B3 B9 105.9(2) . . ?
B2 B4 H4 121.7 . . ?
B3 B4 B2 107.7(2) . . ?
B3 B4 H4 121.5 . . ?
B3 B4 B8 109.0(2) . . ?
B3 B4 B9 60.44(18) . . ?
B8 B4 B2 59.94(17) . . ?
B8 B4 H4 121.5 . . ?
B8 B4 B9 60.91(18) . . ?
B9 B4 B2 108.5(2) . . ?
B9 B4 H4 121.6 . . ?
C1 B4 B2 58.94(15) . . ?
C1 B4 B3 58.55(16) . . ?
C1 B4 H4 124.2 . . ?
C1 B4 B8 105.9(2) . . ?
C1 B4 B9 105.8(2) . . ?
B1 B5 H5 121.9 . . ?
B1 B5 B6 107.5(2) . . ?
B1 B5 B7 59.78(17) . . ?
B1 B5 B10 107.6(2) . . ?
B6 B5 H5 121.8 . . ?
B7 B5 H5 121.8 . . ?
B7 B5 B6 108.2(2) . . ?
B7 B5 B10 60.21(18) . . ?
B10 B5 H5 122.3 . . ?
B10 B5 B6 59.97(18) . . ?
C2 B5 B1 59.35(15) . . ?
C2 B5 H5 123.8 . . ?
C2 B5 B6 58.58(16) . . ?
C2 B5 B7 106.1(2) . . ?
C2 B5 B10 105.5(2) . . ?
B2 B6 H6 122.0 . . ?
B5 B6 B2 107.4(2) . . ?
B5 B6 H6 121.8 . . ?
B8 B6 B2 59.43(17) . . ?
B8 B6 B5 108.2(2) . . ?
B8 B6 H6 122.0 . . ?
B8 B6 B10 60.45(19) . . ?
B10 B6 B2 107.6(2) . . ?
B10 B6 B5 60.01(18) . . ?
B10 B6 H6 122.1 . . ?
C2 B6 B2 59.26(15) . . ?
C2 B6 B5 58.58(16) . . ?
C2 B6 H6 123.9 . . ?
C2 B6 B8 105.8(2) . . ?
C2 B6 B10 105.6(2) . . ?
B1 B7 B3 59.66(17) . . ?
B1 B7 B5 60.00(16) . . ?
B1 B7 H7 122.1 . . ?
B1 B7 B9 107.4(2) . . ?
B1 B7 B10 107.6(2) . . ?
B3 B7 H7 122.0 . . ?
B3 B7 B9 59.73(17) . . ?
B3 B7 B10 107.6(2) . . ?
B5 B7 B3 107.9(2) . . ?
B5 B7 H7 121.6 . . ?
B5 B7 B9 108.0(2) . . ?
B5 B7 B10 60.00(18) . . ?
B9 B7 H7 121.9 . . ?
B9 B7 B10 59.96(18) . . ?
B10 B7 H7 121.9 . . ?
B2 B8 B6 60.40(17) . . ?
B2 B8 H8 121.7 . . ?
B2 B8 B9 107.5(2) . . ?
B2 B8 B10 107.8(2) . . ?
B4 B8 B2 60.13(17) . . ?
B4 B8 B6 108.4(2) . . ?
B4 B8 H8 121.8 . . ?
B4 B8 B9 59.55(17) . . ?
B4 B8 B10 107.5(2) . . ?
B6 B8 H8 121.5 . . ?
B6 B8 B9 107.7(2) . . ?
B6 B8 B10 59.80(18) . . ?
B9 B8 H8 122.2 . . ?
B9 B8 B10 59.70(18) . . ?
B10 B8 H8 122.1 . . ?
B3 B9 B7 60.13(18) . . ?
B3 B9 B8 107.3(2) . . ?
B3 B9 H9 121.9 . . ?
B3 B9 B10 108.0(2) . . ?
B4 B9 B3 59.70(17) . . ?
B4 B9 B7 107.9(2) . . ?
B4 B9 B8 59.55(18) . . ?
B4 B9 H9 122.0 . . ?
B4 B9 B10 107.9(2) . . ?
B7 B9 B8 107.9(2) . . ?
B7 B9 H9 121.6 . . ?
B8 B9 H9 122.0 . . ?
B10 B9 B7 60.05(19) . . ?
B10 B9 B8 60.19(19) . . ?
B10 B9 H9 121.6 . . ?
B5 B10 B7 59.79(18) . . ?
B5 B10 B8 107.6(2) . . ?
B5 B10 B9 107.8(2) . . ?
B5 B10 H10 121.9 . . ?
B6 B10 B5 60.01(17) . . ?
B6 B10 B7 107.8(2) . . ?
B6 B10 B8 59.75(18) . . ?
B6 B10 B9 108.0(2) . . ?
B6 B10 H10 121.8 . . ?
B7 B10 B8 107.8(2) . . ?
B7 B10 H10 121.8 . . ?
B8 B10 H10 121.9 . . ?
B9 B10 B7 60.00(18) . . ?
B9 B10 B8 60.11(18) . . ?
B9 B10 H10 121.6 . . ?
B1 C1 B2 112.23(19) . . ?
B3 C1 B1 62.37(16) . . ?
B3 C1 B2 113.3(2) . . ?
B3 C1 B4 62.22(17) . . ?
B3 C1 C2 110.36(19) . . ?
B4 C1 B1 112.9(2) . . ?
B4 C1 B2 62.19(16) . . ?
C2 C1 B1 60.49(15) . . ?
C2 C1 B2 60.59(15) . . ?
C2 C1 B4 109.98(18) . . ?
C3 C1 B1 115.7(2) . . ?
C3 C1 B2 118.3(2) . . ?
C3 C1 B3 122.0(2) . . ?
C3 C1 B4 124.3(2) . . ?
C3 C1 C2 116.5(2) . . ?
B1 C2 B2 111.00(19) . . ?
B5 C2 B1 62.21(17) . . ?
B5 C2 B2 113.4(2) . . ?
B5 C2 B6 62.85(17) . . ?
B5 C2 C1 109.71(19) . . ?
B6 C2 B1 113.2(2) . . ?
B6 C2 B2 62.55(17) . . ?
B6 C2 C1 109.86(18) . . ?
C1 C2 B1 59.82(15) . . ?
C1 C2 B2 59.80(14) . . ?
C7 C2 B1 119.3(2) . . ?
C7 C2 B2 117.0(2) . . ?
C7 C2 B5 122.1(2) . . ?
C7 C2 B6 120.7(2) . . ?
C7 C2 C1 118.98(19) . . ?
C1 C3 H3A 108.5 . . ?
C1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C1 115.1(2) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C3 C4 C5 112.1(2) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.4(2) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C2 120.8(2) . . ?
C27 C7 C2 119.6(2) . . ?
C27 C7 C8 119.6(2) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8A 120.4 . . ?
C8 C9 C10 128.1(2) . . ?
C8 C9 C25 120.6(2) . . ?
C25 C9 C10 111.2(2) . . ?
C9 C10 C11 110.31(19) . . ?
C9 C10 C15 112.2(2) . . ?
C15 C10 C11 109.25(19) . . ?
C19 C10 C9 100.85(19) . . ?
C19 C10 C11 110.6(2) . . ?
C19 C10 C15 113.40(19) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.6(2) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C11 C12 C13 113.9(2) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.3(3) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
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 . . ?
C10 C15 H15A 108.5 . . ?
C10 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C10 115.2(2) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.5(2) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C16 114.7(3) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
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 . . ?
C20 C19 C10 128.2(2) . . ?
C20 C19 C24 120.5(2) . . ?
C24 C19 C10 111.3(2) . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C21 117.6(2) . . ?
C21 C20 H20 121.2 . . ?
C20 C21 I1 119.2(2) . . ?
C22 C21 C20 122.6(2) . . ?
C22 C21 I1 118.16(19) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
C19 C24 C25 108.3(2) . . ?
C23 C24 C19 121.1(2) . . ?
C23 C24 C25 130.5(2) . . ?
C9 C25 C24 108.3(2) . . ?
C26 C25 C9 120.5(2) . . ?
C26 C25 C24 131.3(2) . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 118.9(2) . . ?
C27 C26 H26 120.5 . . ?
C7 C27 H27 119.4 . . ?
C26 C27 C7 121.1(2) . . ?
C26 C27 H27 119.4 . . ?

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
B1 B3 B4 B2 1.0(3) . . . . ?
B1 B3 B4 B8 -62.4(3) . . . . ?
B1 B3 B4 B9 -100.6(2) . . . . ?
B1 B3 B4 C1 34.97(19) . . . . ?
B1 B3 B7 B5 37.1(2) . . . . ?
B1 B3 B7 B9 137.9(2) . . . . ?
B1 B3 B7 B10 100.5(2) . . . . ?
B1 B3 B9 B4 100.8(2) . . . . ?
B1 B3 B9 B7 -37.4(2) . . . . ?
B1 B3 B9 B8 63.7(3) . . . . ?
B1 B3 B9 B10 0.2(3) . . . . ?
B1 B3 C1 B2 -103.8(2) . . . . ?
B1 B3 C1 B4 -140.6(2) . . . . ?
B1 B3 C1 C2 -38.07(18) . . . . ?
B1 B3 C1 C3 104.5(2) . . . . ?
B1 B5 B6 B2 0.0(3) . . . . ?
B1 B5 B6 B8 62.7(3) . . . . ?
B1 B5 B6 B10 100.6(2) . . . . ?
B1 B5 B6 C2 -35.08(18) . . . . ?
B1 B5 B7 B3 -37.0(2) . . . . ?
B1 B5 B7 B9 -100.1(2) . . . . ?
B1 B5 B7 B10 -137.4(2) . . . . ?
B1 B5 B10 B6 -100.4(2) . . . . ?
B1 B5 B10 B7 37.8(2) . . . . ?
B1 B5 B10 B8 -62.9(3) . . . . ?
B1 B5 B10 B9 0.5(3) . . . . ?
B1 B5 C2 B2 102.3(2) . . . . ?
B1 B5 C2 B6 140.4(2) . . . . ?
B1 B5 C2 C1 37.59(18) . . . . ?
B1 B5 C2 C7 -108.8(2) . . . . ?
B1 B7 B9 B3 37.3(2) . . . . ?
B1 B7 B9 B4 0.1(3) . . . . ?
B1 B7 B9 B8 -62.8(3) . . . . ?
B1 B7 B9 B10 -100.7(2) . . . . ?
B1 B7 B10 B5 -37.9(2) . . . . ?
B1 B7 B10 B6 -0.6(3) . . . . ?
B1 B7 B10 B8 62.5(3) . . . . ?
B1 B7 B10 B9 100.3(2) . . . . ?
B1 C1 C2 B2 -144.9(2) . . . . ?
B1 C1 C2 B5 -38.63(19) . . . . ?
B1 C1 C2 B6 -105.9(2) . . . . ?
B1 C1 C2 C7 109.0(2) . . . . ?
B1 C1 C3 C4 148.6(2) . . . . ?
B1 C2 C7 C8 -14.1(3) . . . . ?
B1 C2 C7 C27 167.2(2) . . . . ?
B2 B4 B8 B6 -37.7(2) . . . . ?
B2 B4 B8 B9 -137.8(2) . . . . ?
B2 B4 B8 B10 -100.9(2) . . . . ?
B2 B4 B9 B3 -100.3(2) . . . . ?
B2 B4 B9 B7 -62.9(3) . . . . ?
B2 B4 B9 B8 37.8(2) . . . . ?
B2 B4 B9 B10 0.5(3) . . . . ?
B2 B4 C1 B1 104.0(2) . . . . ?
B2 B4 C1 B3 141.6(2) . . . . ?
B2 B4 C1 C2 38.51(19) . . . . ?
B2 B4 C1 C3 -106.9(3) . . . . ?
B2 B6 B8 B4 37.5(2) . . . . ?
B2 B6 B8 B9 100.5(2) . . . . ?
B2 B6 B8 B10 137.5(2) . . . . ?
B2 B6 B10 B5 100.3(2) . . . . ?
B2 B6 B10 B7 63.1(3) . . . . ?
B2 B6 B10 B8 -37.6(2) . . . . ?
B2 B6 B10 B9 -0.3(3) . . . . ?
B2 B6 C2 B1 -102.5(2) . . . . ?
B2 B6 C2 B5 -140.4(2) . . . . ?
B2 B6 C2 C1 -37.78(19) . . . . ?
B2 B6 C2 C7 106.6(2) . . . . ?
B2 B8 B9 B3 -0.5(3) . . . . ?
B2 B8 B9 B4 -37.6(2) . . . . ?
B2 B8 B9 B7 63.0(3) . . . . ?
B2 B8 B9 B10 100.8(2) . . . . ?
B2 B8 B10 B5 0.5(3) . . . . ?
B2 B8 B10 B6 38.1(2) . . . . ?
B2 B8 B10 B7 -62.6(3) . . . . ?
B2 B8 B10 B9 -100.3(2) . . . . ?
B2 C1 C2 B1 144.9(2) . . . . ?
B2 C1 C2 B5 106.3(2) . . . . ?
B2 C1 C2 B6 39.0(2) . . . . ?
B2 C1 C2 C7 -106.1(2) . . . . ?
B2 C1 C3 C4 -73.9(3) . . . . ?
B2 C2 C7 C8 -152.4(2) . . . . ?
B2 C2 C7 C27 28.9(3) . . . . ?
B3 B1 B5 B6 -63.6(3) . . . . ?
B3 B1 B5 B7 37.6(2) . . . . ?
B3 B1 B5 B10 -0.4(3) . . . . ?
B3 B1 B5 C2 -98.4(2) . . . . ?
B3 B1 B7 B5 -138.4(2) . . . . ?
B3 B1 B7 B9 -37.3(2) . . . . ?
B3 B1 B7 B10 -100.5(2) . . . . ?
B3 B1 C1 B2 105.6(2) . . . . ?
B3 B1 C1 B4 37.6(2) . . . . ?
B3 B1 C1 C2 138.4(2) . . . . ?
B3 B1 C1 C3 -114.4(2) . . . . ?
B3 B1 C2 B2 -4.1(3) . . . . ?
B3 B1 C2 B5 102.2(2) . . . . ?
B3 B1 C2 B6 64.1(3) . . . . ?
B3 B1 C2 C1 -36.22(18) . . . . ?
B3 B1 C2 C7 -144.7(2) . . . . ?
B3 B4 B8 B2 99.9(2) . . . . ?
B3 B4 B8 B6 62.2(3) . . . . ?
B3 B4 B8 B9 -37.9(2) . . . . ?
B3 B4 B8 B10 -1.0(3) . . . . ?
B3 B4 B9 B7 37.4(2) . . . . ?
B3 B4 B9 B8 138.1(2) . . . . ?
B3 B4 B9 B10 100.8(2) . . . . ?
B3 B4 C1 B1 -37.7(2) . . . . ?
B3 B4 C1 B2 -141.6(2) . . . . ?
B3 B4 C1 C2 -103.1(2) . . . . ?
B3 B4 C1 C3 111.5(3) . . . . ?
B3 B7 B9 B4 -37.2(2) . . . . ?
B3 B7 B9 B8 -100.1(2) . . . . ?
B3 B7 B9 B10 -137.9(2) . . . . ?
B3 B7 B10 B5 -100.8(2) . . . . ?
B3 B7 B10 B6 -63.5(3) . . . . ?
B3 B7 B10 B8 -0.4(3) . . . . ?
B3 B7 B10 B9 37.4(2) . . . . ?
B3 B9 B10 B5 -0.4(3) . . . . ?
B3 B9 B10 B6 63.0(3) . . . . ?
B3 B9 B10 B7 -37.7(2) . . . . ?
B3 B9 B10 B8 100.1(2) . . . . ?
B3 C1 C2 B1 38.89(19) . . . . ?
B3 C1 C2 B2 -106.0(2) . . . . ?
B3 C1 C2 B5 0.3(3) . . . . ?
B3 C1 C2 B6 -67.0(2) . . . . ?
B3 C1 C2 C7 147.9(2) . . . . ?
B3 C1 C3 C4 76.4(3) . . . . ?
B4 B2 B6 B5 63.9(2) . . . . ?
B4 B2 B6 B8 -37.4(2) . . . . ?
B4 B2 B6 B10 0.7(3) . . . . ?
B4 B2 B6 C2 98.7(2) . . . . ?
B4 B2 B8 B6 138.2(2) . . . . ?
B4 B2 B8 B9 37.4(2) . . . . ?
B4 B2 B8 B10 100.4(2) . . . . ?
B4 B2 C1 B1 -105.1(2) . . . . ?
B4 B2 C1 B3 -36.7(2) . . . . ?
B4 B2 C1 C2 -137.8(2) . . . . ?
B4 B2 C1 C3 116.0(2) . . . . ?
B4 B2 C2 B1 4.7(3) . . . . ?
B4 B2 C2 B5 -63.1(3) . . . . ?
B4 B2 C2 B6 -101.3(2) . . . . ?
B4 B2 C2 C1 36.87(18) . . . . ?
B4 B2 C2 C7 146.3(2) . . . . ?
B4 B3 B7 B1 -100.7(2) . . . . ?
B4 B3 B7 B5 -63.5(3) . . . . ?
B4 B3 B7 B9 37.3(2) . . . . ?
B4 B3 B7 B10 -0.2(3) . . . . ?
B4 B3 B9 B7 -138.2(2) . . . . ?
B4 B3 B9 B8 -37.1(2) . . . . ?
B4 B3 B9 B10 -100.6(2) . . . . ?
B4 B3 C1 B1 140.6(2) . . . . ?
B4 B3 C1 B2 36.7(2) . . . . ?
B4 B3 C1 C2 102.5(2) . . . . ?
B4 B3 C1 C3 -114.9(3) . . . . ?
B4 B8 B9 B3 37.2(2) . . . . ?
B4 B8 B9 B7 100.6(2) . . . . ?
B4 B8 B9 B10 138.4(2) . . . . ?
B4 B8 B10 B5 64.0(3) . . . . ?
B4 B8 B10 B6 101.5(2) . . . . ?
B4 B8 B10 B7 0.8(3) . . . . ?
B4 B8 B10 B9 -36.9(2) . . . . ?
B4 B9 B10 B5 -63.5(3) . . . . ?
B4 B9 B10 B6 -0.1(3) . . . . ?
B4 B9 B10 B7 -100.7(2) . . . . ?
B4 B9 B10 B8 37.0(2) . . . . ?
B4 C1 C2 B1 105.7(2) . . . . ?
B4 C1 C2 B2 -39.2(2) . . . . ?
B4 C1 C2 B5 67.1(2) . . . . ?
B4 C1 C2 B6 -0.2(3) . . . . ?
B4 C1 C2 C7 -145.3(2) . . . . ?
B4 C1 C3 C4 0.2(4) . . . . ?
B5 B1 B3 B4 63.4(3) . . . . ?
B5 B1 B3 B7 -37.5(2) . . . . ?
B5 B1 B3 B9 0.1(3) . . . . ?
B5 B1 B3 C1 98.4(2) . . . . ?
B5 B1 B7 B3 138.4(2) . . . . ?
B5 B1 B7 B9 101.1(2) . . . . ?
B5 B1 B7 B10 37.9(2) . . . . ?
B5 B1 C1 B2 3.4(3) . . . . ?
B5 B1 C1 B3 -102.2(2) . . . . ?
B5 B1 C1 B4 -64.6(2) . . . . ?
B5 B1 C1 C2 36.20(18) . . . . ?
B5 B1 C1 C3 143.5(2) . . . . ?
B5 B1 C2 B2 -106.2(2) . . . . ?
B5 B1 C2 B6 -38.1(2) . . . . ?
B5 B1 C2 C1 -138.4(2) . . . . ?
B5 B1 C2 C7 113.2(2) . . . . ?
B5 B6 B8 B2 -99.8(2) . . . . ?
B5 B6 B8 B4 -62.3(3) . . . . ?
B5 B6 B8 B9 0.7(3) . . . . ?
B5 B6 B8 B10 37.7(2) . . . . ?
B5 B6 B10 B7 -37.2(2) . . . . ?
B5 B6 B10 B8 -137.9(2) . . . . ?
B5 B6 B10 B9 -100.6(2) . . . . ?
B5 B6 C2 B1 37.8(2) . . . . ?
B5 B6 C2 B2 140.4(2) . . . . ?
B5 B6 C2 C1 102.6(2) . . . . ?
B5 B6 C2 C7 -113.0(2) . . . . ?
B5 B7 B9 B3 100.6(2) . . . . ?
B5 B7 B9 B4 63.4(3) . . . . ?
B5 B7 B9 B8 0.5(3) . . . . ?
B5 B7 B9 B10 -37.3(2) . . . . ?
B5 B7 B10 B6 37.3(2) . . . . ?
B5 B7 B10 B8 100.4(2) . . . . ?
B5 B7 B10 B9 138.2(2) . . . . ?
B5 C2 C7 C8 59.8(3) . . . . ?
B5 C2 C7 C27 -118.9(3) . . . . ?
B6 B2 B4 B3 -64.7(3) . . . . ?
B6 B2 B4 B8 37.5(2) . . . . ?
B6 B2 B4 B9 -0.7(3) . . . . ?
B6 B2 B4 C1 -98.4(2) . . . . ?
B6 B2 B8 B4 -138.2(2) . . . . ?
B6 B2 B8 B9 -100.8(2) . . . . ?
B6 B2 B8 B10 -37.8(2) . . . . ?
B6 B2 C1 B1 -3.4(3) . . . . ?
B6 B2 C1 B3 64.9(2) . . . . ?
B6 B2 C1 B4 101.6(2) . . . . ?
B6 B2 C1 C2 -36.17(18) . . . . ?
B6 B2 C1 C3 -142.3(2) . . . . ?
B6 B2 C2 B1 106.0(2) . . . . ?
B6 B2 C2 B5 38.2(2) . . . . ?
B6 B2 C2 C1 138.2(2) . . . . ?
B6 B2 C2 C7 -112.4(2) . . . . ?
B6 B5 B7 B1 100.0(2) . . . . ?
B6 B5 B7 B3 63.0(3) . . . . ?
B6 B5 B7 B9 -0.1(3) . . . . ?
B6 B5 B7 B10 -37.4(2) . . . . ?
B6 B5 B10 B7 138.2(2) . . . . ?
B6 B5 B10 B8 37.4(2) . . . . ?
B6 B5 B10 B9 100.9(2) . . . . ?
B6 B5 C2 B1 -140.4(2) . . . . ?
B6 B5 C2 B2 -38.1(2) . . . . ?
B6 B5 C2 C1 -102.8(2) . . . . ?
B6 B5 C2 C7 110.8(2) . . . . ?
B6 B8 B9 B3 -64.2(3) . . . . ?
B6 B8 B9 B4 -101.4(2) . . . . ?
B6 B8 B9 B7 -0.7(3) . . . . ?
B6 B8 B9 B10 37.0(2) . . . . ?
B6 B8 B10 B5 -37.6(2) . . . . ?
B6 B8 B10 B7 -100.7(2) . . . . ?
B6 B8 B10 B9 -138.4(2) . . . . ?
B6 C2 C7 C8 135.0(2) . . . . ?
B6 C2 C7 C27 -43.7(3) . . . . ?
B7 B1 B3 B4 100.8(2) . . . . ?
B7 B1 B3 B9 37.6(2) . . . . ?
B7 B1 B3 C1 135.8(2) . . . . ?
B7 B1 B5 B6 -101.2(2) . . . . ?
B7 B1 B5 B10 -38.0(2) . . . . ?
B7 B1 B5 C2 -136.0(2) . . . . ?
B7 B1 C1 B2 66.5(2) . . . . ?
B7 B1 C1 B3 -39.15(19) . . . . ?
B7 B1 C1 B4 -1.6(3) . . . . ?
B7 B1 C1 C2 99.2(2) . . . . ?
B7 B1 C1 C3 -153.5(2) . . . . ?
B7 B1 C2 B2 -67.4(2) . . . . ?
B7 B1 C2 B5 38.80(19) . . . . ?
B7 B1 C2 B6 0.7(3) . . . . ?
B7 B1 C2 C1 -99.6(2) . . . . ?
B7 B1 C2 C7 152.0(2) . . . . ?
B7 B3 B4 B2 64.2(3) . . . . ?
B7 B3 B4 B8 0.7(3) . . . . ?
B7 B3 B4 B9 -37.4(2) . . . . ?
B7 B3 B4 C1 98.1(2) . . . . ?
B7 B3 B9 B4 138.2(2) . . . . ?
B7 B3 B9 B8 101.1(2) . . . . ?
B7 B3 B9 B10 37.6(2) . . . . ?
B7 B3 C1 B1 38.8(2) . . . . ?
B7 B3 C1 B2 -65.1(3) . . . . ?
B7 B3 C1 B4 -101.8(2) . . . . ?
B7 B3 C1 C2 0.7(3) . . . . ?
B7 B3 C1 C3 143.3(2) . . . . ?
B7 B5 B6 B2 -63.1(3) . . . . ?
B7 B5 B6 B8 -0.4(3) . . . . ?
B7 B5 B6 B10 37.5(2) . . . . ?
B7 B5 B6 C2 -98.2(2) . . . . ?
B7 B5 B10 B6 -138.2(2) . . . . ?
B7 B5 B10 B8 -100.8(2) . . . . ?
B7 B5 B10 B9 -37.3(2) . . . . ?
B7 B5 C2 B1 -38.7(2) . . . . ?
B7 B5 C2 B2 63.6(3) . . . . ?
B7 B5 C2 B6 101.7(2) . . . . ?
B7 B5 C2 C1 -1.1(3) . . . . ?
B7 B5 C2 C7 -147.5(2) . . . . ?
B7 B9 B10 B5 37.2(2) . . . . ?
B7 B9 B10 B6 100.6(2) . . . . ?
B7 B9 B10 B8 137.7(2) . . . . ?
B8 B2 B4 B3 -102.1(2) . . . . ?
B8 B2 B4 B9 -38.2(2) . . . . ?
B8 B2 B4 C1 -135.9(2) . . . . ?
B8 B2 B6 B5 101.3(2) . . . . ?
B8 B2 B6 B10 38.0(2) . . . . ?
B8 B2 B6 C2 136.1(2) . . . . ?
B8 B2 C1 B1 -66.3(2) . . . . ?
B8 B2 C1 B3 2.0(3) . . . . ?
B8 B2 C1 B4 38.7(2) . . . . ?
B8 B2 C1 C2 -99.0(2) . . . . ?
B8 B2 C1 C3 154.8(2) . . . . ?
B8 B2 C2 B1 67.3(2) . . . . ?
B8 B2 C2 B5 -0.5(3) . . . . ?
B8 B2 C2 B6 -38.68(19) . . . . ?
B8 B2 C2 C1 99.5(2) . . . . ?
B8 B2 C2 C7 -151.0(2) . . . . ?
B8 B4 B9 B3 -138.1(2) . . . . ?
B8 B4 B9 B7 -100.7(2) . . . . ?
B8 B4 B9 B10 -37.3(2) . . . . ?
B8 B4 C1 B1 65.2(3) . . . . ?
B8 B4 C1 B2 -38.8(2) . . . . ?
B8 B4 C1 B3 102.9(2) . . . . ?
B8 B4 C1 C2 -0.2(3) . . . . ?
B8 B4 C1 C3 -145.6(2) . . . . ?
B8 B6 B10 B5 137.9(2) . . . . ?
B8 B6 B10 B7 100.6(2) . . . . ?
B8 B6 B10 B9 37.2(2) . . . . ?
B8 B6 C2 B1 -64.1(3) . . . . ?
B8 B6 C2 B2 38.4(2) . . . . ?
B8 B6 C2 B5 -102.0(2) . . . . ?
B8 B6 C2 C1 0.6(3) . . . . ?
B8 B6 C2 C7 145.0(2) . . . . ?
B8 B9 B10 B5 -100.5(2) . . . . ?
B8 B9 B10 B6 -37.1(2) . . . . ?
B8 B9 B10 B7 -137.7(2) . . . . ?
B9 B3 B4 B2 101.6(2) . . . . ?
B9 B3 B4 B8 38.1(2) . . . . ?
B9 B3 B4 C1 135.6(2) . . . . ?
B9 B3 B7 B1 -137.9(2) . . . . ?
B9 B3 B7 B5 -100.8(2) . . . . ?
B9 B3 B7 B10 -37.5(2) . . . . ?
B9 B3 C1 B1 101.5(2) . . . . ?
B9 B3 C1 B2 -2.3(3) . . . . ?
B9 B3 C1 B4 -39.02(19) . . . . ?
B9 B3 C1 C2 63.5(2) . . . . ?
B9 B3 C1 C3 -153.9(2) . . . . ?
B9 B4 B8 B2 137.8(2) . . . . ?
B9 B4 B8 B6 100.1(2) . . . . ?
B9 B4 B8 B10 36.9(2) . . . . ?
B9 B4 C1 B1 1.6(3) . . . . ?
B9 B4 C1 B2 -102.4(2) . . . . ?
B9 B4 C1 B3 39.27(19) . . . . ?
B9 B4 C1 C2 -63.8(2) . . . . ?
B9 B4 C1 C3 150.8(2) . . . . ?
B9 B7 B10 B5 -138.2(2) . . . . ?
B9 B7 B10 B6 -100.9(2) . . . . ?
B9 B7 B10 B8 -37.8(2) . . . . ?
B9 B8 B10 B5 100.8(2) . . . . ?
B9 B8 B10 B6 138.4(2) . . . . ?
B9 B8 B10 B7 37.7(2) . . . . ?
B10 B5 B6 B2 -100.6(2) . . . . ?
B10 B5 B6 B8 -37.9(2) . . . . ?
B10 B5 B6 C2 -135.7(2) . . . . ?
B10 B5 B7 B1 137.4(2) . . . . ?
B10 B5 B7 B3 100.4(2) . . . . ?
B10 B5 B7 B9 37.3(2) . . . . ?
B10 B5 C2 B1 -101.5(2) . . . . ?
B10 B5 C2 B2 0.8(3) . . . . ?
B10 B5 C2 B6 38.88(19) . . . . ?
B10 B5 C2 C1 -63.9(2) . . . . ?
B10 B5 C2 C7 149.7(2) . . . . ?
B10 B6 B8 B2 -137.5(2) . . . . ?
B10 B6 B8 B4 -100.0(2) . . . . ?
B10 B6 B8 B9 -37.0(2) . . . . ?
B10 B6 C2 B1 -1.1(3) . . . . ?
B10 B6 C2 B2 101.5(2) . . . . ?
B10 B6 C2 B5 -38.9(2) . . . . ?
B10 B6 C2 C1 63.7(2) . . . . ?
B10 B6 C2 C7 -151.9(2) . . . . ?
B10 B7 B9 B3 137.9(2) . . . . ?
B10 B7 B9 B4 100.8(2) . . . . ?
B10 B7 B9 B8 37.8(2) . . . . ?
B10 B8 B9 B3 -101.2(2) . . . . ?
B10 B8 B9 B4 -138.4(2) . . . . ?
B10 B8 B9 B7 -37.8(2) . . . . ?
C1 B1 B3 B4 -35.00(19) . . . . ?
C1 B1 B3 B7 -135.8(2) . . . . ?
C1 B1 B3 B9 -98.2(2) . . . . ?
C1 B1 B5 B6 -2.0(3) . . . . ?
C1 B1 B5 B7 99.2(2) . . . . ?
C1 B1 B5 B10 61.2(3) . . . . ?
C1 B1 B5 C2 -36.76(18) . . . . ?
C1 B1 B7 B3 38.15(19) . . . . ?
C1 B1 B7 B5 -100.3(2) . . . . ?
C1 B1 B7 B9 0.8(3) . . . . ?
C1 B1 B7 B10 -62.3(3) . . . . ?
C1 B1 C2 B2 32.16(19) . . . . ?
C1 B1 C2 B5 138.4(2) . . . . ?
C1 B1 C2 B6 100.3(2) . . . . ?
C1 B1 C2 C7 -108.4(2) . . . . ?
C1 B2 B4 B3 33.77(19) . . . . ?
C1 B2 B4 B8 135.9(2) . . . . ?
C1 B2 B4 B9 97.7(2) . . . . ?
C1 B2 B6 B5 2.0(3) . . . . ?
C1 B2 B6 B8 -99.3(2) . . . . ?
C1 B2 B6 B10 -61.2(3) . . . . ?
C1 B2 B6 C2 36.80(18) . . . . ?
C1 B2 B8 B4 -38.25(19) . . . . ?
C1 B2 B8 B6 99.9(2) . . . . ?
C1 B2 B8 B9 -0.9(3) . . . . ?
C1 B2 B8 B10 62.1(2) . . . . ?
C1 B2 C2 B1 -32.17(19) . . . . ?
C1 B2 C2 B5 -100.0(2) . . . . ?
C1 B2 C2 B6 -138.2(2) . . . . ?
C1 B2 C2 C7 109.4(2) . . . . ?
C1 B3 B4 B2 -33.93(19) . . . . ?
C1 B3 B4 B8 -97.4(2) . . . . ?
C1 B3 B4 B9 -135.6(2) . . . . ?
C1 B3 B7 B1 -38.47(19) . . . . ?
C1 B3 B7 B5 -1.3(3) . . . . ?
C1 B3 B7 B9 99.5(2) . . . . ?
C1 B3 B7 B10 62.0(3) . . . . ?
C1 B3 B9 B4 38.73(18) . . . . ?
C1 B3 B9 B7 -99.5(2) . . . . ?
C1 B3 B9 B8 1.6(3) . . . . ?
C1 B3 B9 B10 -61.9(3) . . . . ?
C1 B4 B8 B2 38.29(19) . . . . ?
C1 B4 B8 B6 0.6(3) . . . . ?
C1 B4 B8 B9 -99.5(2) . . . . ?
C1 B4 B8 B10 -62.6(3) . . . . ?
C1 B4 B9 B3 -38.38(18) . . . . ?
C1 B4 B9 B7 -1.0(3) . . . . ?
C1 B4 B9 B8 99.7(2) . . . . ?
C1 B4 B9 B10 62.4(3) . . . . ?
C1 C2 C7 C8 -83.7(3) . . . . ?
C1 C2 C7 C27 97.6(3) . . . . ?
C1 C3 C4 C5 -175.6(2) . . . . ?
C2 B1 B3 B4 1.8(3) . . . . ?
C2 B1 B3 B7 -99.1(2) . . . . ?
C2 B1 B3 B9 -61.5(3) . . . . ?
C2 B1 B3 C1 36.76(18) . . . . ?
C2 B1 B5 B6 34.76(18) . . . . ?
C2 B1 B5 B7 136.0(2) . . . . ?
C2 B1 B5 B10 98.0(2) . . . . ?
C2 B1 B7 B3 100.5(2) . . . . ?
C2 B1 B7 B5 -37.96(19) . . . . ?
C2 B1 B7 B9 63.2(2) . . . . ?
C2 B1 B7 B10 0.0(3) . . . . ?
C2 B1 C1 B2 -32.76(19) . . . . ?
C2 B1 C1 B3 -138.4(2) . . . . ?
C2 B1 C1 B4 -100.8(2) . . . . ?
C2 B1 C1 C3 107.3(2) . . . . ?
C2 B2 B4 B3 -3.4(3) . . . . ?
C2 B2 B4 B8 98.7(2) . . . . ?
C2 B2 B4 B9 60.5(3) . . . . ?
C2 B2 B4 C1 -37.21(18) . . . . ?
C2 B2 B6 B5 -34.78(18) . . . . ?
C2 B2 B6 B8 -136.1(2) . . . . ?
C2 B2 B6 B10 -98.0(2) . . . . ?
C2 B2 B8 B4 -100.4(2) . . . . ?
C2 B2 B8 B6 37.75(19) . . . . ?
C2 B2 B8 B9 -63.0(2) . . . . ?
C2 B2 B8 B10 -0.1(3) . . . . ?
C2 B2 C1 B1 32.73(19) . . . . ?
C2 B2 C1 B3 101.1(2) . . . . ?
C2 B2 C1 B4 137.8(2) . . . . ?
C2 B2 C1 C3 -106.2(2) . . . . ?
C2 B5 B6 B2 35.06(18) . . . . ?
C2 B5 B6 B8 97.8(2) . . . . ?
C2 B5 B6 B10 135.7(2) . . . . ?
C2 B5 B7 B1 38.48(19) . . . . ?
C2 B5 B7 B3 1.5(3) . . . . ?
C2 B5 B7 B9 -61.6(3) . . . . ?
C2 B5 B7 B10 -98.9(2) . . . . ?
C2 B5 B10 B6 -38.22(19) . . . . ?
C2 B5 B10 B7 100.0(2) . . . . ?
C2 B5 B10 B8 -0.8(3) . . . . ?
C2 B5 B10 B9 62.7(3) . . . . ?
C2 B6 B8 B2 -38.32(19) . . . . ?
C2 B6 B8 B4 -0.8(3) . . . . ?
C2 B6 B8 B9 62.2(3) . . . . ?
C2 B6 B8 B10 99.2(2) . . . . ?
C2 B6 B10 B5 38.23(19) . . . . ?
C2 B6 B10 B7 1.0(3) . . . . ?
C2 B6 B10 B8 -99.7(2) . . . . ?
C2 B6 B10 B9 -62.4(3) . . . . ?
C2 C1 C3 C4 -143.2(2) . . . . ?
C2 C7 C8 C9 179.0(2) . . . . ?
C2 C7 C27 C26 -179.3(2) . . . . ?
C3 C1 C2 B1 -106.0(2) . . . . ?
C3 C1 C2 B2 109.1(2) . . . . ?
C3 C1 C2 B5 -144.6(2) . . . . ?
C3 C1 C2 B6 148.1(2) . . . . ?
C3 C1 C2 C7 3.0(3) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C7 C8 C9 C10 -176.7(2) . . . . ?
C7 C8 C9 C25 0.4(3) . . . . ?
C8 C7 C27 C26 2.0(4) . . . . ?
C8 C9 C10 C11 61.3(3) . . . . ?
C8 C9 C10 C15 -60.7(3) . . . . ?
C8 C9 C10 C19 178.3(2) . . . . ?
C8 C9 C25 C24 -177.7(2) . . . . ?
C8 C9 C25 C26 2.0(3) . . . . ?
C9 C10 C11 C12 57.4(3) . . . . ?
C9 C10 C15 C16 -56.2(3) . . . . ?
C9 C10 C19 C20 -178.1(2) . . . . ?
C9 C10 C19 C24 -1.6(2) . . . . ?
C9 C25 C26 C27 -2.4(3) . . . . ?
C10 C9 C25 C24 -0.2(3) . . . . ?
C10 C9 C25 C26 179.5(2) . . . . ?
C10 C11 C12 C13 -178.5(2) . . . . ?
C10 C15 C16 C17 177.4(2) . . . . ?
C10 C19 C20 C21 175.4(2) . . . . ?
C10 C19 C24 C23 -175.6(2) . . . . ?
C10 C19 C24 C25 1.5(3) . . . . ?
C11 C10 C15 C16 -178.8(2) . . . . ?
C11 C10 C19 C20 -61.3(3) . . . . ?
C11 C10 C19 C24 115.2(2) . . . . ?
C11 C12 C13 C14 70.3(4) . . . . ?
C15 C10 C11 C12 -178.9(2) . . . . ?
C15 C10 C19 C20 61.8(3) . . . . ?
C15 C10 C19 C24 -121.7(2) . . . . ?
C15 C16 C17 C18 -64.7(4) . . . . ?
C19 C10 C11 C12 -53.4(3) . . . . ?
C19 C10 C15 C16 57.3(3) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C19 C20 C21 I1 179.37(17) . . . . ?
C19 C24 C25 C9 -0.8(3) . . . . ?
C19 C24 C25 C26 179.5(2) . . . . ?
C20 C19 C24 C23 1.2(4) . . . . ?
C20 C19 C24 C25 178.4(2) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C19 -0.6(4) . . . . ?
C22 C23 C24 C25 -177.0(2) . . . . ?
C23 C24 C25 C9 175.9(2) . . . . ?
C23 C24 C25 C26 -3.8(4) . . . . ?
C24 C19 C20 C21 -0.8(4) . . . . ?
C24 C25 C26 C27 177.3(2) . . . . ?
C25 C9 C10 C11 -115.9(2) . . . . ?
C25 C9 C10 C15 122.0(2) . . . . ?
C25 C9 C10 C19 1.0(2) . . . . ?
C25 C26 C27 C7 0.4(4) . . . . ?
C27 C7 C8 C9 -2.3(3) . . . . ?
I1 C21 C22 C23 -178.75(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_GM465
_database_code_depnum_ccdc_archive 'CCDC 1935866'
loop_
_audit_author_name
_audit_author_address
'Graeme Moxey'
;Australian National Univeristy
Australia
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H37 B10 N'
_chemical_formula_sum            'C32 H37 B10 N'
_chemical_formula_weight         543.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H37 B10 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8530(5)
_cell_length_b                   14.4693(7)
_cell_length_c                   20.0555(9)
_cell_angle_alpha                97.508(4)
_cell_angle_beta                 91.388(4)
_cell_angle_gamma                90.186(4)
_cell_volume                     3121.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6247
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.9310
_cell_measurement_theta_min      3.5380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.126
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   31.00   95.00   1.0000    3.9650
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   55.00   1.0000    3.9650
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00   88.00   1.0000    3.9650
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   75.00   1.0000    3.9650
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00  104.00   1.0000    3.9650
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   53.00   1.0000    3.9650
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   90.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   90.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   68.00  150.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
 10 omega   83.00  173.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega   65.00  116.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   66.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   73.00  109.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   93.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega   50.00  126.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   90.0000 76

#__ type_ start__ end____ width___ exp.time_
 16 omega   44.00   98.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00  116.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 18 omega   37.00  122.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 19 omega  108.00  172.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   52.0000   93.0000 64

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00  125.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0861281000
_diffrn_orient_matrix_UB_12      0.0628284000
_diffrn_orient_matrix_UB_13      0.0458161000
_diffrn_orient_matrix_UB_21      0.1060286000
_diffrn_orient_matrix_UB_22      0.0706050000
_diffrn_orient_matrix_UB_23      0.0179085000
_diffrn_orient_matrix_UB_31      -0.0387517000
_diffrn_orient_matrix_UB_32      0.0510001000
_diffrn_orient_matrix_UB_33      -0.0598907000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9936
_reflns_number_total             11985
_reflns_odcompleteness_completeness 99.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         11985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.1395
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1306P)²+25.0250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3810
_refine_ls_wR_factor_ref         0.3894
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9779(10) 0.0221(10)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C3A(H3AB,H3AC), C4A(H4AB,H4AC),
 C5A(H5AB,H5AC)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8A), C9(H9A), C11(H11), C12(H12), C16(H16), C17(H17), C19(H19), C20(H20),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C8A(H8AB), C9A(H9AB), C11A(H11A), C12A(H12A), C16A(H16A),
 C17A(H17A), C19A(H19A), C20A(H20A), C22A(H22A), C23A(H23A), C24A(H24A),
 C25A(H25A), C26A(H26A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C6A(H6AB,H6AC,H6AD)
3.d 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), B1A(H1A), B2A(H2A), B3A(H3AA), B4A(H4AA), B5A(H5AA), B6A(H6AA),
 B7A(H7A), B8A(H8AA), B9A(H9AA), B10A(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Methods'
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6072(7) 0.5701(5) 0.2475(4) 0.0336(15) Uani 1 1 d . . . . .
H1 H 0.6502 0.5716 0.2979 0.040 Uiso 1 1 calc R . . . .
B2 B 0.4127(6) 0.4976(4) 0.1574(3) 0.0264(13) Uani 1 1 d . . . . .
H2 H 0.3301 0.4529 0.1493 0.032 Uiso 1 1 calc R . . . .
B3 B 0.5239(8) 0.6660(5) 0.2244(4) 0.0352(16) Uani 1 1 d . . . . .
H3 H 0.5130 0.7308 0.2590 0.042 Uiso 1 1 calc R . . . .
B4 B 0.4038(7) 0.6213(4) 0.1678(3) 0.0308(14) Uani 1 1 d . . . . .
H4 H 0.3149 0.6571 0.1655 0.037 Uiso 1 1 calc R . . . .
B5 B 0.6761(7) 0.5106(5) 0.1762(4) 0.0324(14) Uani 1 1 d . . . . .
H5 H 0.7644 0.4742 0.1795 0.039 Uiso 1 1 calc R . . . .
B6 B 0.5561(6) 0.4653(5) 0.1190(3) 0.0282(13) Uani 1 1 d . . . . .
H6 H 0.5664 0.3998 0.0851 0.034 Uiso 1 1 calc R . . . .
B7 B 0.6666(7) 0.6343(5) 0.1876(4) 0.0339(15) Uani 1 1 d . . . . .
H7 H 0.7489 0.6789 0.1981 0.041 Uiso 1 1 calc R . . . .
B8 B 0.4713(7) 0.5608(5) 0.0949(3) 0.0316(14) Uani 1 1 d . . . . .
H8 H 0.4265 0.5573 0.0448 0.038 Uiso 1 1 calc R . . . .
B9 B 0.5402(7) 0.6659(5) 0.1363(4) 0.0327(15) Uani 1 1 d . . . . .
H9 H 0.5404 0.7307 0.1131 0.039 Uiso 1 1 calc R . . . .
B10 B 0.6355(7) 0.5695(5) 0.1059(4) 0.0317(14) Uani 1 1 d . . . . .
H10 H 0.6972 0.5721 0.0634 0.038 Uiso 1 1 calc R . . . .
C1 C 0.4508(6) 0.5640(4) 0.2330(3) 0.0298(12) Uani 1 1 d . . . . .
C2 C 0.5409(5) 0.4718(4) 0.2042(3) 0.0267(11) Uani 1 1 d . . . . .
C3 C 0.3702(7) 0.5554(4) 0.2935(3) 0.0366(15) Uani 1 1 d . . . . .
H3A H 0.3939 0.4990 0.3118 0.044 Uiso 1 1 calc R . . . .
H3B H 0.3901 0.6074 0.3278 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2373(7) 0.5530(6) 0.2829(3) 0.0465(17) Uani 1 1 d . . . . .
H4A H 0.2153 0.4959 0.2541 0.056 Uiso 1 1 calc R . . . .
H4B H 0.2141 0.6047 0.2590 0.056 Uiso 1 1 calc R . . . .
C5 C 0.1626(8) 0.5582(5) 0.3456(4) 0.0476(18) Uani 1 1 d . . . . .
H5A H 0.1916 0.5106 0.3719 0.057 Uiso 1 1 calc R . . . .
H5B H 0.1778 0.6182 0.3722 0.057 Uiso 1 1 calc R . . . .
C6 C 0.0267(8) 0.5460(6) 0.3338(4) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.0105 0.4894 0.3042 0.088 Uiso 1 1 calc GR . . . .
H6B H -0.0054 0.5979 0.3136 0.088 Uiso 1 1 calc GR . . . .
H6C H -0.0124 0.5430 0.3759 0.088 Uiso 1 1 calc GR . . . .
C7 C 0.5401(5) 0.3834(4) 0.2368(3) 0.0262(11) Uani 1 1 d . . . . .
C8 C 0.6299(6) 0.3702(4) 0.2854(3) 0.0315(13) Uani 1 1 d . . . . .
H8A H 0.6872 0.4171 0.2993 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6341(6) 0.2878(4) 0.3132(3) 0.0327(13) Uani 1 1 d . . . . .
H9A H 0.6937 0.2805 0.3461 0.039 Uiso 1 1 calc R . . . .
C10 C 0.5511(6) 0.2152(4) 0.2930(3) 0.0306(12) Uani 1 1 d . . . . .
C11 C 0.4623(6) 0.2280(4) 0.2434(3) 0.0343(13) Uani 1 1 d . . . . .
H11 H 0.4062 0.1805 0.2290 0.041 Uiso 1 1 calc R . . . .
C12 C 0.4571(6) 0.3108(4) 0.2154(3) 0.0353(14) Uani 1 1 d . . . . .
H12 H 0.3979 0.3180 0.1823 0.042 Uiso 1 1 calc R . . . .
C13 C 0.5519(6) 0.1330(4) 0.3252(3) 0.0318(13) Uani 1 1 d . . . . .
C14 C 0.5527(6) 0.0658(4) 0.3550(3) 0.0294(12) Uani 1 1 d . . . . .
C15 C 0.5513(5) -0.0155(4) 0.3891(3) 0.0277(12) Uani 1 1 d . . . . .
C16 C 0.6301(5) -0.0227(4) 0.4443(3) 0.0264(11) Uani 1 1 d . . . . .
H16 H 0.6858 0.0253 0.4584 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6270(5) -0.0996(4) 0.4782(3) 0.0278(12) Uani 1 1 d . . . . .
H17 H 0.6793 -0.1028 0.5152 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5444(5) -0.1734(4) 0.4567(3) 0.0272(12) Uani 1 1 d . . . . .
C19 C 0.4680(5) -0.1679(4) 0.4004(3) 0.0292(12) Uani 1 1 d . . . . .
H19 H 0.4150 -0.2171 0.3849 0.035 Uiso 1 1 calc R . . . .
C20 C 0.4709(6) -0.0896(4) 0.3674(3) 0.0319(13) Uani 1 1 d . . . . .
H20 H 0.4186 -0.0863 0.3304 0.038 Uiso 1 1 calc R . . . .
C21 C 0.4300(5) -0.2959(4) 0.5035(3) 0.0303(13) Uani 1 1 d . . . . .
C22 C 0.3183(5) -0.2478(4) 0.5081(3) 0.0262(11) Uani 1 1 d . . . . .
H22 H 0.3175 -0.1849 0.5028 0.031 Uiso 1 1 calc R . . . .
C23 C 0.2096(6) -0.2911(4) 0.5203(3) 0.0323(13) Uani 1 1 d . . . . .
H23 H 0.1371 -0.2568 0.5238 0.039 Uiso 1 1 calc R . . . .
C24 C 0.2066(6) -0.3855(5) 0.5276(4) 0.0385(15) Uani 1 1 d . . . . .
H24 H 0.1326 -0.4155 0.5339 0.046 Uiso 1 1 calc R . . . .
C25 C 0.3169(7) -0.4335(5) 0.5252(5) 0.057(2) Uani 1 1 d . . . . .
H25 H 0.3176 -0.4958 0.5320 0.068 Uiso 1 1 calc R . . . .
C26 C 0.4260(6) -0.3899(5) 0.5127(5) 0.053(2) Uani 1 1 d . . . . .
H26 H 0.4986 -0.4241 0.5105 0.064 Uiso 1 1 calc R . . . .
C27 C 0.6551(5) -0.2830(4) 0.5181(3) 0.0284(12) Uani 1 1 d . . . . .
C28 C 0.6647(6) -0.2934(5) 0.5863(4) 0.0398(15) Uani 1 1 d . . . . .
H28 H 0.5963 -0.2840 0.6134 0.048 Uiso 1 1 calc R . . . .
C29 C 0.7758(7) -0.3177(6) 0.6131(4) 0.0472(17) Uani 1 1 d . . . . .
H29 H 0.7823 -0.3241 0.6585 0.057 Uiso 1 1 calc R . . . .
C30 C 0.8785(6) -0.3327(5) 0.5735(4) 0.0382(15) Uani 1 1 d . . . . .
H30 H 0.9532 -0.3495 0.5920 0.046 Uiso 1 1 calc R . . . .
C31 C 0.8680(6) -0.3225(4) 0.5058(3) 0.0339(13) Uani 1 1 d . . . . .
H31 H 0.9361 -0.3319 0.4786 0.041 Uiso 1 1 calc R . . . .
C32 C 0.7563(5) -0.2982(4) 0.4790(3) 0.0308(12) Uani 1 1 d . . . . .
H32 H 0.7498 -0.2921 0.4335 0.037 Uiso 1 1 calc R . . . .
N1 N 0.5419(5) -0.2537(3) 0.4910(3) 0.0320(11) Uani 1 1 d . . . . .
B1A B 0.0796(7) -0.0827(4) 0.2517(4) 0.0330(15) Uani 1 1 d . . . . .
H1A H 0.1153 -0.0877 0.2005 0.040 Uiso 1 1 calc R . . . .
B2A B -0.0975(6) -0.0007(4) 0.3435(3) 0.0267(13) Uani 1 1 d . . . . .
H2A H -0.1758 0.0471 0.3516 0.032 Uiso 1 1 calc R . . . .
B3A B -0.0075(8) -0.1741(5) 0.2788(4) 0.0387(17) Uani 1 1 d . . . . .
H3AA H -0.0271 -0.2396 0.2457 0.046 Uiso 1 1 calc R . . . .
B4A B -0.1179(7) -0.1233(5) 0.3355(3) 0.0316(14) Uani 1 1 d . . . . .
H4AA H -0.2088 -0.1556 0.3394 0.038 Uiso 1 1 calc R . . . .
B5A B 0.1623(7) -0.0234(5) 0.3223(4) 0.0313(14) Uani 1 1 d . . . . .
H5AA H 0.2529 0.0090 0.3175 0.038 Uiso 1 1 calc R . . . .
B6A B 0.0513(6) 0.0278(5) 0.3797(3) 0.0277(13) Uani 1 1 d . . . . .
H6AA H 0.0696 0.0938 0.4124 0.033 Uiso 1 1 calc R . . . .
B7A B 0.1421(7) -0.1469(5) 0.3133(4) 0.0359(16) Uani 1 1 d . . . . .
H7A H 0.2199 -0.1948 0.3029 0.043 Uiso 1 1 calc R . . . .
B8A B -0.0374(7) -0.0628(4) 0.4065(3) 0.0283(13) Uani 1 1 d . . . . .
H8AA H -0.0765 -0.0558 0.4569 0.034 Uiso 1 1 calc R . . . .
B9A B 0.0202(7) -0.1708(5) 0.3665(4) 0.0325(15) Uani 1 1 d . . . . .
H9AA H 0.0194 -0.2342 0.3913 0.039 Uiso 1 1 calc R . . . .
B10A B 0.1238(7) -0.0779(5) 0.3937(3) 0.0309(14) Uani 1 1 d . . . . .
H10A H 0.1897 -0.0811 0.4359 0.037 Uiso 1 1 calc R . . . .
C1A C -0.0745(6) -0.0700(4) 0.2685(3) 0.0274(12) Uani 1 1 d . . . . .
C2A C 0.0272(5) 0.0195(4) 0.2951(3) 0.0255(11) Uani 1 1 d . . . . .
C3A C -0.1608(7) -0.0592(5) 0.2084(3) 0.0398(16) Uani 1 1 d . . . . .
H3AB H -0.1476 0.0023 0.1953 0.048 Uiso 1 1 calc R . . . .
H3AC H -0.1374 -0.1045 0.1709 0.048 Uiso 1 1 calc R . . . .
C4A C -0.2963(7) -0.0710(5) 0.2195(3) 0.0435(16) Uani 1 1 d . . . . .
H4AB H -0.3192 -0.0287 0.2587 0.052 Uiso 1 1 calc R . . . .
H4AC H -0.3111 -0.1341 0.2290 0.052 Uiso 1 1 calc R . . . .
C5A C -0.3781(8) -0.0531(6) 0.1607(4) 0.056(2) Uani 1 1 d . . . . .
H5AB H -0.3610 -0.0995 0.1226 0.067 Uiso 1 1 calc R . . . .
H5AC H -0.3574 0.0075 0.1482 0.067 Uiso 1 1 calc R . . . .
C6A C -0.5144(8) -0.0556(6) 0.1743(4) 0.058(2) Uani 1 1 d . . . . .
H6AB H -0.5325 -0.0099 0.2119 0.086 Uiso 1 1 calc GR . . . .
H6AC H -0.5368 -0.1164 0.1844 0.086 Uiso 1 1 calc GR . . . .
H6AD H -0.5604 -0.0421 0.1353 0.086 Uiso 1 1 calc GR . . . .
C7A C 0.0301(5) 0.1059(4) 0.2602(3) 0.0252(11) Uani 1 1 d . . . . .
C8A C 0.1184(6) 0.1150(4) 0.2117(3) 0.0318(13) Uani 1 1 d . . . . .
H8AB H 0.1706 0.0656 0.1984 0.038 Uiso 1 1 calc R . . . .
C9A C 0.1286(6) 0.1972(4) 0.1833(3) 0.0318(13) Uani 1 1 d . . . . .
H9AB H 0.1874 0.2020 0.1509 0.038 Uiso 1 1 calc R . . . .
C10A C 0.0521(6) 0.2725(4) 0.2026(3) 0.0287(12) Uani 1 1 d . . . . .
C11A C -0.0342(6) 0.2636(4) 0.2517(3) 0.0326(13) Uani 1 1 d . . . . .
H11A H -0.0857 0.3133 0.2655 0.039 Uiso 1 1 calc R . . . .
C12A C -0.0445(6) 0.1815(4) 0.2805(3) 0.0314(13) Uani 1 1 d . . . . .
H12A H -0.1020 0.1774 0.3137 0.038 Uiso 1 1 calc R . . . .
C13A C 0.0596(6) 0.3562(4) 0.1713(3) 0.0303(12) Uani 1 1 d . . . . .
C14A C 0.0633(6) 0.4247(4) 0.1438(3) 0.0295(12) Uani 1 1 d . . . . .
C15A C 0.0615(6) 0.5083(4) 0.1125(3) 0.0288(12) Uani 1 1 d . . . . .
C16A C 0.1385(6) 0.5201(4) 0.0590(3) 0.0288(12) Uani 1 1 d . . . . .
H16A H 0.1934 0.4733 0.0437 0.035 Uiso 1 1 calc R . . . .
C17A C 0.1335(6) 0.6009(4) 0.0289(3) 0.0284(12) Uani 1 1 d . . . . .
H17A H 0.1841 0.6073 -0.0070 0.034 Uiso 1 1 calc R . . . .
C18A C 0.0539(5) 0.6723(4) 0.0517(3) 0.0265(12) Uani 1 1 d . . . . .
C19A C -0.0211(6) 0.6614(4) 0.1058(3) 0.0299(12) Uani 1 1 d . . . . .
H19A H -0.0742 0.7091 0.1219 0.036 Uiso 1 1 calc R . . . .
C20A C -0.0174(6) 0.5811(4) 0.1355(3) 0.0307(12) Uani 1 1 d . . . . .
H20A H -0.0680 0.5751 0.1714 0.037 Uiso 1 1 calc R . . . .
C21A C 0.1572(5) 0.7859(4) -0.0067(3) 0.0292(12) Uani 1 1 d . . . . .
C22A C 0.1584(6) 0.7984(5) -0.0745(3) 0.0356(14) Uani 1 1 d . . . . .
H22A H 0.0861 0.7905 -0.1005 0.043 Uiso 1 1 calc R . . . .
C23A C 0.2665(6) 0.8227(5) -0.1030(4) 0.0405(15) Uani 1 1 d . . . . .
H23A H 0.2656 0.8312 -0.1481 0.049 Uiso 1 1 calc R . . . .
C24A C 0.3750(6) 0.8344(4) -0.0664(3) 0.0348(14) Uani 1 1 d . . . . .
H24A H 0.4473 0.8498 -0.0866 0.042 Uiso 1 1 calc R . . . .
C25A C 0.3751(6) 0.8228(4) 0.0017(3) 0.0349(14) Uani 1 1 d . . . . .
H25A H 0.4473 0.8314 0.0277 0.042 Uiso 1 1 calc R . . . .
C26A C 0.2664(6) 0.7984(4) 0.0302(3) 0.0326(13) Uani 1 1 d . . . . .
H26A H 0.2671 0.7902 0.0755 0.039 Uiso 1 1 calc R . . . .
C27A C -0.0654(5) 0.7973(4) 0.0095(3) 0.0305(13) Uani 1 1 d . . . . .
C28A C -0.0732(6) 0.8946(5) 0.0121(5) 0.0488(19) Uani 1 1 d . . . . .
H28A H -0.0035 0.9315 0.0233 0.059 Uiso 1 1 calc R . . . .
C29A C -0.1840(7) 0.9358(5) -0.0019(5) 0.051(2) Uani 1 1 d . . . . .
H29A H -0.1874 1.0002 -0.0008 0.062 Uiso 1 1 calc R . . . .
C30A C -0.2892(6) 0.8835(5) -0.0172(4) 0.0399(15) Uani 1 1 d . . . . .
H30A H -0.3631 0.9117 -0.0272 0.048 Uiso 1 1 calc R . . . .
C31A C -0.2827(6) 0.7875(4) -0.0174(3) 0.0337(13) Uani 1 1 d . . . . .
H31A H -0.3536 0.7512 -0.0260 0.040 Uiso 1 1 calc R . . . .
C32A C -0.1723(5) 0.7458(4) -0.0050(3) 0.0299(12) Uani 1 1 d . . . . .
H32A H -0.1696 0.6813 -0.0064 0.036 Uiso 1 1 calc R . . . .
N1A N 0.0487(4) 0.7563(3) 0.0216(3) 0.0326(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1 1.1000 . ?
B1 B3 1.765(10) . ?
B1 B5 1.754(10) . ?
B1 B7 1.746(10) . ?
B1 C1 1.716(10) . ?
B1 C2 1.712(9) . ?
B2 H2 1.1000 . ?
B2 B4 1.777(9) . ?
B2 B6 1.790(9) . ?
B2 B8 1.774(9) . ?
B2 C1 1.725(9) . ?
B2 C2 1.728(8) . ?
B3 H3 1.1000 . ?
B3 B4 1.770(11) . ?
B3 B7 1.768(11) . ?
B3 B9 1.779(10) . ?
B3 C1 1.704(9) . ?
B4 H4 1.1000 . ?
B4 B8 1.779(10) . ?
B4 B9 1.775(10) . ?
B4 C1 1.705(8) . ?
B5 H5 1.1000 . ?
B5 B6 1.779(10) . ?
B5 B7 1.778(10) . ?
B5 B10 1.787(10) . ?
B5 C2 1.703(9) . ?
B6 H6 1.1000 . ?
B6 B8 1.775(9) . ?
B6 B10 1.786(9) . ?
B6 C2 1.711(8) . ?
B7 H7 1.1000 . ?
B7 B9 1.790(10) . ?
B7 B10 1.801(10) . ?
B8 H8 1.1000 . ?
B8 B9 1.787(10) . ?
B8 B10 1.792(11) . ?
B9 H9 1.1000 . ?
B9 B10 1.791(10) . ?
B10 H10 1.1000 . ?
C1 C2 1.704(8) . ?
C1 C3 1.532(8) . ?
C2 C7 1.511(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.453(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.506(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.495(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.393(8) . ?
C7 C12 1.399(8) . ?
C8 H8A 0.9300 . ?
C8 C9 1.380(8) . ?
C9 H9A 0.9300 . ?
C9 C10 1.394(9) . ?
C10 C11 1.397(9) . ?
C10 C13 1.426(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.205(8) . ?
C14 C15 1.437(8) . ?
C15 C16 1.398(8) . ?
C15 C20 1.398(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.408(8) . ?
C18 C19 1.396(8) . ?
C18 N1 1.426(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(8) . ?
C21 C26 1.398(9) . ?
C21 N1 1.400(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(9) . ?
C27 C32 1.367(8) . ?
C27 N1 1.419(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(9) . ?
C32 H32 0.9300 . ?
B1A H1A 1.1000 . ?
B1A B3A 1.772(10) . ?
B1A B5A 1.779(10) . ?
B1A B7A 1.766(10) . ?
B1A C1A 1.720(10) . ?
B1A C2A 1.721(9) . ?
B2A H2A 1.1000 . ?
B2A B4A 1.772(9) . ?
B2A B6A 1.779(9) . ?
B2A B8A 1.757(9) . ?
B2A C1A 1.720(9) . ?
B2A C2A 1.731(8) . ?
B3A H3AA 1.1000 . ?
B3A B4A 1.767(11) . ?
B3A B7A 1.772(12) . ?
B3A B9A 1.772(10) . ?
B3A C1A 1.708(9) . ?
B4A H4AA 1.1000 . ?
B4A B8A 1.779(9) . ?
B4A B9A 1.782(10) . ?
B4A C1A 1.708(8) . ?
B5A H5AA 1.1000 . ?
B5A B6A 1.783(10) . ?
B5A B7A 1.785(10) . ?
B5A B10A 1.781(9) . ?
B5A C2A 1.699(9) . ?
B6A H6AA 1.1000 . ?
B6A B8A 1.770(9) . ?
B6A B10A 1.774(9) . ?
B6A C2A 1.699(8) . ?
B7A H7A 1.1000 . ?
B7A B9A 1.780(10) . ?
B7A B10A 1.798(10) . ?
B8A H8AA 1.1000 . ?
B8A B9A 1.783(10) . ?
B8A B10A 1.784(10) . ?
B9A H9AA 1.1000 . ?
B9A B10A 1.772(10) . ?
B10A H10A 1.1000 . ?
C1A C2A 1.722(8) . ?
C1A C3A 1.534(8) . ?
C2A C7A 1.511(7) . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C3A C4A 1.505(10) . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C4A C5A 1.509(9) . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C5A C6A 1.511(13) . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C6A H6AD 0.9600 . ?
C7A C8A 1.399(8) . ?
C7A C12A 1.388(8) . ?
C8A H8AB 0.9300 . ?
C8A C9A 1.391(8) . ?
C9A H9AB 0.9300 . ?
C9A C10A 1.392(9) . ?
C10A C11A 1.393(9) . ?
C10A C13A 1.438(8) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.392(8) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.197(8) . ?
C14A C15A 1.434(8) . ?
C15A C16A 1.402(8) . ?
C15A C20A 1.397(8) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.385(8) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.387(8) . ?
C18A C19A 1.397(8) . ?
C18A N1A 1.427(7) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.374(8) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.396(9) . ?
C21A C26A 1.381(9) . ?
C21A N1A 1.408(7) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.382(9) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.370(9) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.399(9) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.388(9) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.405(8) . ?
C27A C32A 1.381(8) . ?
C27A N1A 1.404(7) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.383(10) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.374(10) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.391(9) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.375(9) . ?
C32A H32A 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
B3 B1 H1 121.6 . . ?
B5 B1 H1 121.1 . . ?
B5 B1 B3 109.4(5) . . ?
B7 B1 H1 122.0 . . ?
B7 B1 B3 60.5(4) . . ?
B7 B1 B5 61.1(4) . . ?
C1 B1 H1 123.1 . . ?
C1 B1 B3 58.6(4) . . ?
C1 B1 B5 107.1(5) . . ?
C1 B1 B7 106.4(5) . . ?
C2 B1 H1 122.9 . . ?
C2 B1 B3 106.9(5) . . ?
C2 B1 B5 58.8(4) . . ?
C2 B1 B7 106.7(5) . . ?
C2 B1 C1 59.6(4) . . ?
B4 B2 H2 122.2 . . ?
B4 B2 B6 107.8(5) . . ?
B6 B2 H2 122.3 . . ?
B8 B2 H2 123.1 . . ?
B8 B2 B4 60.1(4) . . ?
B8 B2 B6 59.7(4) . . ?
C1 B2 H2 123.6 . . ?
C1 B2 B4 58.2(3) . . ?
C1 B2 B6 105.7(5) . . ?
C1 B2 B8 105.1(5) . . ?
C1 B2 C2 59.1(3) . . ?
C2 B2 H2 123.8 . . ?
C2 B2 B4 105.6(5) . . ?
C2 B2 B6 58.2(3) . . ?
C2 B2 B8 104.8(5) . . ?
B1 B3 H3 122.2 . . ?
B1 B3 B4 107.4(5) . . ?
B1 B3 B7 59.2(4) . . ?
B1 B3 B9 107.4(5) . . ?
B4 B3 H3 121.6 . . ?
B4 B3 B9 60.0(4) . . ?
B7 B3 H3 121.9 . . ?
B7 B3 B4 108.5(5) . . ?
B7 B3 B9 60.6(4) . . ?
B9 B3 H3 122.1 . . ?
C1 B3 B1 59.3(4) . . ?
C1 B3 H3 123.8 . . ?
C1 B3 B4 58.8(4) . . ?
C1 B3 B7 105.9(5) . . ?
C1 B3 B9 105.6(5) . . ?
B2 B4 H4 121.4 . . ?
B2 B4 B8 59.9(4) . . ?
B3 B4 B2 108.0(5) . . ?
B3 B4 H4 121.5 . . ?
B3 B4 B8 108.3(5) . . ?
B3 B4 B9 60.2(4) . . ?
B8 B4 H4 122.0 . . ?
B9 B4 B2 108.4(5) . . ?
B9 B4 H4 121.8 . . ?
B9 B4 B8 60.4(4) . . ?
C1 B4 B2 59.3(3) . . ?
C1 B4 B3 58.7(4) . . ?
C1 B4 H4 124.0 . . ?
C1 B4 B8 105.8(5) . . ?
C1 B4 B9 105.8(5) . . ?
B1 B5 H5 121.9 . . ?
B1 B5 B6 107.8(5) . . ?
B1 B5 B7 59.2(4) . . ?
B1 B5 B10 107.8(5) . . ?
B6 B5 H5 121.5 . . ?
B6 B5 B10 60.1(4) . . ?
B7 B5 H5 122.0 . . ?
B7 B5 B6 108.4(5) . . ?
B7 B5 B10 60.7(4) . . ?
B10 B5 H5 121.9 . . ?
C2 B5 B1 59.4(4) . . ?
C2 B5 H5 123.8 . . ?
C2 B5 B6 58.8(4) . . ?
C2 B5 B7 105.7(5) . . ?
C2 B5 B10 105.8(5) . . ?
B2 B6 H6 121.8 . . ?
B5 B6 B2 107.4(5) . . ?
B5 B6 H6 121.9 . . ?
B5 B6 B10 60.2(4) . . ?
B8 B6 B2 59.7(4) . . ?
B8 B6 B5 108.0(5) . . ?
B8 B6 H6 122.1 . . ?
B8 B6 B10 60.4(4) . . ?
B10 B6 B2 108.1(5) . . ?
B10 B6 H6 121.9 . . ?
C2 B6 B2 59.1(4) . . ?
C2 B6 B5 58.4(4) . . ?
C2 B6 H6 124.2 . . ?
C2 B6 B8 105.4(5) . . ?
C2 B6 B10 105.5(5) . . ?
B1 B7 B3 60.3(4) . . ?
B1 B7 B5 59.7(4) . . ?
B1 B7 H7 121.9 . . ?
B1 B7 B9 107.7(5) . . ?
B1 B7 B10 107.6(5) . . ?
B3 B7 B5 108.2(5) . . ?
B3 B7 H7 121.4 . . ?
B3 B7 B9 60.0(4) . . ?
B3 B7 B10 108.1(5) . . ?
B5 B7 H7 121.8 . . ?
B5 B7 B9 107.7(5) . . ?
B5 B7 B10 59.9(4) . . ?
B9 B7 H7 122.0 . . ?
B9 B7 B10 59.8(4) . . ?
B10 B7 H7 121.9 . . ?
B2 B8 B4 60.0(4) . . ?
B2 B8 B6 60.6(4) . . ?
B2 B8 H8 121.4 . . ?
B2 B8 B9 108.0(5) . . ?
B2 B8 B10 108.5(5) . . ?
B4 B8 H8 121.8 . . ?
B4 B8 B9 59.7(4) . . ?
B4 B8 B10 108.0(5) . . ?
B6 B8 B4 108.4(4) . . ?
B6 B8 H8 121.4 . . ?
B6 B8 B9 108.1(5) . . ?
B6 B8 B10 60.1(4) . . ?
B9 B8 H8 121.9 . . ?
B9 B8 B10 60.0(4) . . ?
B10 B8 H8 121.6 . . ?
B3 B9 B7 59.4(4) . . ?
B3 B9 B8 107.5(5) . . ?
B3 B9 H9 122.1 . . ?
B3 B9 B10 108.1(5) . . ?
B4 B9 B3 59.7(4) . . ?
B4 B9 B7 107.3(5) . . ?
B4 B9 B8 59.9(4) . . ?
B4 B9 H9 121.9 . . ?
B4 B9 B10 108.2(5) . . ?
B7 B9 H9 122.1 . . ?
B8 B9 B7 107.8(5) . . ?
B8 B9 H9 121.9 . . ?
B8 B9 B10 60.1(4) . . ?
B10 B9 B7 60.4(4) . . ?
B10 B9 H9 121.3 . . ?
B5 B10 B7 59.4(4) . . ?
B5 B10 B8 106.9(5) . . ?
B5 B10 B9 107.3(5) . . ?
B5 B10 H10 122.3 . . ?
B6 B10 B5 59.7(4) . . ?
B6 B10 B7 107.1(5) . . ?
B6 B10 B8 59.5(4) . . ?
B6 B10 B9 107.5(5) . . ?
B6 B10 H10 122.1 . . ?
B7 B10 H10 122.3 . . ?
B8 B10 B7 107.1(5) . . ?
B8 B10 H10 122.3 . . ?
B9 B10 B7 59.8(4) . . ?
B9 B10 B8 59.8(4) . . ?
B9 B10 H10 121.9 . . ?
B1 C1 B2 111.9(5) . . ?
B3 C1 B1 62.2(4) . . ?
B3 C1 B2 113.7(4) . . ?
B3 C1 B4 62.6(4) . . ?
B4 C1 B1 112.9(5) . . ?
B4 C1 B2 62.4(4) . . ?
C2 C1 B1 60.1(4) . . ?
C2 C1 B2 60.5(3) . . ?
C2 C1 B3 110.1(5) . . ?
C2 C1 B4 110.0(4) . . ?
C3 C1 B1 117.0(5) . . ?
C3 C1 B2 118.4(5) . . ?
C3 C1 B3 121.0(5) . . ?
C3 C1 B4 122.6(5) . . ?
C3 C1 C2 118.2(4) . . ?
B1 C2 B2 111.9(5) . . ?
B5 C2 B1 61.8(4) . . ?
B5 C2 B2 113.9(5) . . ?
B5 C2 B6 62.8(4) . . ?
B5 C2 C1 110.0(4) . . ?
B6 C2 B1 113.0(5) . . ?
B6 C2 B2 62.7(4) . . ?
C1 C2 B1 60.3(4) . . ?
C1 C2 B2 60.3(4) . . ?
C1 C2 B6 110.3(4) . . ?
C7 C2 B1 118.7(5) . . ?
C7 C2 B2 118.6(5) . . ?
C7 C2 B5 119.2(5) . . ?
C7 C2 B6 119.6(5) . . ?
C7 C2 C1 121.0(5) . . ?
C1 C3 H3A 107.8 . . ?
C1 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
C4 C3 C1 118.0(6) . . ?
C4 C3 H3A 107.8 . . ?
C4 C3 H3B 107.8 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C3 C4 C5 115.6(6) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C4 115.1(7) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C2 119.7(5) . . ?
C8 C7 C12 118.7(5) . . ?
C12 C7 C2 121.4(5) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8A 119.8 . . ?
C8 C9 H9A 119.2 . . ?
C8 C9 C10 121.6(6) . . ?
C10 C9 H9A 119.2 . . ?
C9 C10 C11 118.0(5) . . ?
C9 C10 C13 120.7(6) . . ?
C11 C10 C13 121.1(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.5(6) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C10 177.2(7) . . ?
C13 C14 C15 178.5(7) . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 C20 118.5(5) . . ?
C20 C15 C14 120.4(6) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 N1 120.2(5) . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 N1 120.7(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C26 116.7(5) . . ?
C22 C21 N1 123.0(5) . . ?
C26 C21 N1 120.3(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(6) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.1(6) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(7) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.7(6) . . ?
C25 C26 H26 119.2 . . ?
C28 C27 N1 119.6(5) . . ?
C32 C27 C28 119.3(6) . . ?
C32 C27 N1 121.0(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(6) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(7) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.9(6) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 121.2(6) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C21 N1 C18 120.8(5) . . ?
C21 N1 C27 121.2(5) . . ?
C27 N1 C18 117.7(5) . . ?
B3A B1A H1A 121.8 . . ?
B3A B1A B5A 108.6(5) . . ?
B5A B1A H1A 121.8 . . ?
B7A B1A H1A 122.6 . . ?
B7A B1A B3A 60.1(4) . . ?
B7A B1A B5A 60.5(4) . . ?
C1A B1A H1A 122.9 . . ?
C1A B1A B3A 58.6(4) . . ?
C1A B1A B5A 106.8(5) . . ?
C1A B1A B7A 106.0(5) . . ?
C1A B1A C2A 60.1(4) . . ?
C2A B1A H1A 123.3 . . ?
C2A B1A B3A 106.6(5) . . ?
C2A B1A B5A 58.1(4) . . ?
C2A B1A B7A 105.6(5) . . ?
B4A B2A H2A 121.6 . . ?
B4A B2A B6A 108.7(5) . . ?
B6A B2A H2A 122.0 . . ?
B8A B2A H2A 122.8 . . ?
B8A B2A B4A 60.5(4) . . ?
B8A B2A B6A 60.1(4) . . ?
C1A B2A H2A 123.0 . . ?
C1A B2A B4A 58.5(4) . . ?
C1A B2A B6A 106.5(5) . . ?
C1A B2A B8A 105.9(4) . . ?
C1A B2A C2A 59.9(3) . . ?
C2A B2A H2A 123.6 . . ?
C2A B2A B4A 106.5(5) . . ?
C2A B2A B6A 57.9(3) . . ?
C2A B2A B8A 105.1(5) . . ?
B1A B3A H3AA 121.9 . . ?
B1A B3A B7A 59.8(4) . . ?
B4A B3A B1A 107.9(5) . . ?
B4A B3A H3AA 121.2 . . ?
B4A B3A B7A 109.0(5) . . ?
B4A B3A B9A 60.5(4) . . ?
B7A B3A H3AA 121.6 . . ?
B9A B3A B1A 107.6(5) . . ?
B9A B3A H3AA 122.2 . . ?
B9A B3A B7A 60.3(4) . . ?
C1A B3A B1A 59.2(4) . . ?
C1A B3A H3AA 123.8 . . ?
C1A B3A B4A 58.8(4) . . ?
C1A B3A B7A 106.2(5) . . ?
C1A B3A B9A 105.7(5) . . ?
B2A B4A H4AA 122.0 . . ?
B2A B4A B8A 59.3(4) . . ?
B2A B4A B9A 107.2(5) . . ?
B3A B4A B2A 107.6(5) . . ?
B3A B4A H4AA 121.6 . . ?
B3A B4A B8A 107.9(5) . . ?
B3A B4A B9A 59.9(4) . . ?
B8A B4A H4AA 122.3 . . ?
B8A B4A B9A 60.1(4) . . ?
B9A B4A H4AA 122.4 . . ?
C1A B4A B2A 59.2(3) . . ?
C1A B4A B3A 58.9(4) . . ?
C1A B4A H4AA 123.9 . . ?
C1A B4A B8A 105.4(5) . . ?
C1A B4A B9A 105.3(5) . . ?
B1A B5A H5AA 122.1 . . ?
B1A B5A B6A 107.2(5) . . ?
B1A B5A B7A 59.4(4) . . ?
B1A B5A B10A 107.4(5) . . ?
B6A B5A H5AA 122.0 . . ?
B6A B5A B7A 108.0(5) . . ?
B7A B5A H5AA 121.9 . . ?
B10A B5A H5AA 122.3 . . ?
B10A B5A B6A 59.7(4) . . ?
B10A B5A B7A 60.5(4) . . ?
C2A B5A B1A 59.3(4) . . ?
C2A B5A H5AA 124.1 . . ?
C2A B5A B6A 58.3(3) . . ?
C2A B5A B7A 105.7(5) . . ?
C2A B5A B10A 105.1(5) . . ?
B2A B6A B5A 107.6(5) . . ?
B2A B6A H6AA 121.8 . . ?
B5A B6A H6AA 121.7 . . ?
B8A B6A B2A 59.3(4) . . ?
B8A B6A B5A 108.3(5) . . ?
B8A B6A H6AA 122.0 . . ?
B8A B6A B10A 60.5(4) . . ?
B10A B6A B2A 107.6(5) . . ?
B10A B6A B5A 60.1(4) . . ?
B10A B6A H6AA 122.2 . . ?
C2A B6A B2A 59.6(3) . . ?
C2A B6A B5A 58.4(4) . . ?
C2A B6A H6AA 123.9 . . ?
C2A B6A B8A 105.9(4) . . ?
C2A B6A B10A 105.4(5) . . ?
B1A B7A B3A 60.1(4) . . ?
B1A B7A B5A 60.1(4) . . ?
B1A B7A H7A 121.9 . . ?
B1A B7A B9A 107.5(5) . . ?
B1A B7A B10A 107.3(5) . . ?
B3A B7A B5A 108.3(5) . . ?
B3A B7A H7A 121.6 . . ?
B3A B7A B9A 59.9(4) . . ?
B3A B7A B10A 107.3(5) . . ?
B5A B7A H7A 121.7 . . ?
B5A B7A B10A 59.6(4) . . ?
B9A B7A B5A 107.4(5) . . ?
B9A B7A H7A 122.2 . . ?
B9A B7A B10A 59.4(4) . . ?
B10A B7A H7A 122.4 . . ?
B2A B8A B4A 60.2(4) . . ?
B2A B8A B6A 60.6(4) . . ?
B2A B8A H8AA 121.5 . . ?
B2A B8A B9A 107.9(5) . . ?
B2A B8A B10A 108.2(5) . . ?
B4A B8A H8AA 121.4 . . ?
B4A B8A B9A 60.1(4) . . ?
B4A B8A B10A 108.1(5) . . ?
B6A B8A B4A 108.8(4) . . ?
B6A B8A H8AA 121.4 . . ?
B6A B8A B9A 107.7(5) . . ?
B6A B8A B10A 59.9(4) . . ?
B9A B8A H8AA 122.1 . . ?
B9A B8A B10A 59.6(4) . . ?
B10A B8A H8AA 121.9 . . ?
B3A B9A B4A 59.6(4) . . ?
B3A B9A B7A 59.9(4) . . ?
B3A B9A B8A 107.6(5) . . ?
B3A B9A H9AA 122.0 . . ?
B4A B9A B8A 59.9(4) . . ?
B4A B9A H9AA 121.9 . . ?
B7A B9A B4A 108.0(5) . . ?
B7A B9A B8A 108.5(5) . . ?
B7A B9A H9AA 121.4 . . ?
B8A B9A H9AA 121.8 . . ?
B10A B9A B3A 108.5(5) . . ?
B10A B9A B4A 108.5(5) . . ?
B10A B9A B7A 60.8(4) . . ?
B10A B9A B8A 60.3(4) . . ?
B10A B9A H9AA 121.0 . . ?
B5A B10A B7A 59.8(4) . . ?
B5A B10A B8A 107.8(5) . . ?
B5A B10A H10A 121.7 . . ?
B6A B10A B5A 60.2(4) . . ?
B6A B10A B7A 107.9(5) . . ?
B6A B10A B8A 59.6(4) . . ?
B6A B10A H10A 121.7 . . ?
B7A B10A H10A 122.0 . . ?
B8A B10A B7A 107.7(5) . . ?
B8A B10A H10A 121.9 . . ?
B9A B10A B5A 107.9(5) . . ?
B9A B10A B6A 108.0(5) . . ?
B9A B10A B7A 59.8(4) . . ?
B9A B10A B8A 60.2(4) . . ?
B9A B10A H10A 121.7 . . ?
B1A C1A B2A 111.8(5) . . ?
B1A C1A C2A 60.0(3) . . ?
B2A C1A C2A 60.4(3) . . ?
B3A C1A B1A 62.3(4) . . ?
B3A C1A B2A 112.9(4) . . ?
B3A C1A C2A 109.5(5) . . ?
B4A C1A B1A 113.2(5) . . ?
B4A C1A B2A 62.3(4) . . ?
B4A C1A B3A 62.3(4) . . ?
B4A C1A C2A 109.9(4) . . ?
C3A C1A B1A 116.3(5) . . ?
C3A C1A B2A 118.7(5) . . ?
C3A C1A B3A 121.9(5) . . ?
C3A C1A B4A 123.2(5) . . ?
C3A C1A C2A 117.8(4) . . ?
B1A C2A B2A 111.2(4) . . ?
B1A C2A C1A 59.9(4) . . ?
B5A C2A B1A 62.7(4) . . ?
B5A C2A B2A 113.9(4) . . ?
B5A C2A C1A 110.4(4) . . ?
B6A C2A B1A 113.9(4) . . ?
B6A C2A B2A 62.5(4) . . ?
B6A C2A B5A 63.3(4) . . ?
B6A C2A C1A 110.1(4) . . ?
C1A C2A B2A 59.7(3) . . ?
C7A C2A B1A 117.6(5) . . ?
C7A C2A B2A 119.6(5) . . ?
C7A C2A B5A 118.9(5) . . ?
C7A C2A B6A 120.3(5) . . ?
C7A C2A C1A 120.6(4) . . ?
C1A C3A H3AB 108.3 . . ?
C1A C3A H3AC 108.3 . . ?
H3AB C3A H3AC 107.4 . . ?
C4A C3A C1A 116.0(5) . . ?
C4A C3A H3AB 108.3 . . ?
C4A C3A H3AC 108.3 . . ?
C3A C4A H4AB 108.7 . . ?
C3A C4A H4AC 108.7 . . ?
C3A C4A C5A 114.1(6) . . ?
H4AB C4A H4AC 107.6 . . ?
C5A C4A H4AB 108.7 . . ?
C5A C4A H4AC 108.7 . . ?
C4A C5A H5AB 108.7 . . ?
C4A C5A H5AC 108.7 . . ?
C4A C5A C6A 114.1(7) . . ?
H5AB C5A H5AC 107.6 . . ?
C6A C5A H5AB 108.7 . . ?
C6A C5A H5AC 108.7 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
C5A C6A H6AD 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
H6AB C6A H6AD 109.5 . . ?
H6AC C6A H6AD 109.5 . . ?
C8A C7A C2A 120.1(5) . . ?
C12A C7A C2A 121.0(5) . . ?
C12A C7A C8A 118.6(5) . . ?
C7A C8A H8AB 119.7 . . ?
C9A C8A C7A 120.6(5) . . ?
C9A C8A H8AB 119.7 . . ?
C8A C9A H9AB 119.6 . . ?
C8A C9A C10A 120.9(6) . . ?
C10A C9A H9AB 119.6 . . ?
C9A C10A C11A 118.2(5) . . ?
C9A C10A C13A 120.8(6) . . ?
C11A C10A C13A 120.9(6) . . ?
C10A C11A H11A 119.4 . . ?
C12A C11A C10A 121.1(6) . . ?
C12A C11A H11A 119.4 . . ?
C7A C12A C11A 120.6(6) . . ?
C7A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C14A C13A C10A 178.0(7) . . ?
C13A C14A C15A 176.8(7) . . ?
C16A C15A C14A 121.6(5) . . ?
C20A C15A C14A 120.1(6) . . ?
C20A C15A C16A 118.3(5) . . ?
C15A C16A H16A 119.8 . . ?
C17A C16A C15A 120.4(5) . . ?
C17A C16A H16A 119.8 . . ?
C16A C17A H17A 119.6 . . ?
C16A C17A C18A 120.8(5) . . ?
C18A C17A H17A 119.6 . . ?
C17A C18A C19A 118.8(5) . . ?
C17A C18A N1A 121.4(5) . . ?
C19A C18A N1A 119.9(5) . . ?
C18A C19A H19A 119.6 . . ?
C20A C19A C18A 120.7(5) . . ?
C20A C19A H19A 119.6 . . ?
C15A C20A H20A 119.5 . . ?
C19A C20A C15A 120.9(6) . . ?
C19A C20A H20A 119.5 . . ?
C22A C21A N1A 120.3(6) . . ?
C26A C21A C22A 118.0(6) . . ?
C26A C21A N1A 121.6(6) . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A C21A 120.2(6) . . ?
C23A C22A H22A 119.9 . . ?
C22A C23A H23A 119.1 . . ?
C24A C23A C22A 121.7(6) . . ?
C24A C23A H23A 119.1 . . ?
C23A C24A H24A 120.6 . . ?
C23A C24A C25A 118.7(6) . . ?
C25A C24A H24A 120.6 . . ?
C24A C25A H25A 120.3 . . ?
C26A C25A C24A 119.5(6) . . ?
C26A C25A H25A 120.3 . . ?
C21A C26A C25A 121.9(6) . . ?
C21A C26A H26A 119.1 . . ?
C25A C26A H26A 119.1 . . ?
C32A C27A C28A 117.7(6) . . ?
C32A C27A N1A 122.7(5) . . ?
N1A C27A C28A 119.6(6) . . ?
C27A C28A H28A 119.9 . . ?
C29A C28A C27A 120.3(6) . . ?
C29A C28A H28A 119.9 . . ?
C28A C29A H29A 119.3 . . ?
C30A C29A C28A 121.3(6) . . ?
C30A C29A H29A 119.3 . . ?
C29A C30A H30A 120.8 . . ?
C29A C30A C31A 118.5(6) . . ?
C31A C30A H30A 120.8 . . ?
C30A C31A H31A 119.7 . . ?
C32A C31A C30A 120.5(6) . . ?
C32A C31A H31A 119.7 . . ?
C27A C32A H32A 119.2 . . ?
C31A C32A C27A 121.6(6) . . ?
C31A C32A H32A 119.2 . . ?
C21A N1A C18A 117.6(5) . . ?
C27A N1A C18A 120.2(5) . . ?
C27A N1A C21A 121.1(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
B1 B3 B4 B2 0.9(6) . . . . ?
B1 B3 B4 B8 -62.5(6) . . . . ?
B1 B3 B4 B9 -100.4(5) . . . . ?
B1 B3 B4 C1 35.2(5) . . . . ?
B1 B3 B7 B5 37.0(5) . . . . ?
B1 B3 B7 B9 137.2(5) . . . . ?
B1 B3 B7 B10 100.3(5) . . . . ?
B1 B3 B9 B4 100.5(5) . . . . ?
B1 B3 B9 B7 -37.7(5) . . . . ?
B1 B3 B9 B8 63.0(6) . . . . ?
B1 B3 B9 B10 -0.5(7) . . . . ?
B1 B3 C1 B2 -103.2(5) . . . . ?
B1 B3 C1 B4 -140.3(5) . . . . ?
B1 B3 C1 C2 -37.5(5) . . . . ?
B1 B3 C1 C3 106.4(6) . . . . ?
B1 B5 B6 B2 -0.5(6) . . . . ?
B1 B5 B6 B8 62.4(6) . . . . ?
B1 B5 B6 B10 100.8(5) . . . . ?
B1 B5 B6 C2 -34.9(4) . . . . ?
B1 B5 B7 B3 -37.2(5) . . . . ?
B1 B5 B7 B9 -100.6(6) . . . . ?
B1 B5 B7 B10 -138.0(5) . . . . ?
B1 B5 B10 B6 -100.7(5) . . . . ?
B1 B5 B10 B7 37.2(5) . . . . ?
B1 B5 B10 B8 -63.0(6) . . . . ?
B1 B5 B10 B9 -0.1(7) . . . . ?
B1 B5 C2 B2 103.0(5) . . . . ?
B1 B5 C2 B6 140.7(5) . . . . ?
B1 B5 C2 C1 37.5(4) . . . . ?
B1 B5 C2 C7 -108.9(6) . . . . ?
B1 B7 B9 B3 38.3(5) . . . . ?
B1 B7 B9 B4 1.1(6) . . . . ?
B1 B7 B9 B8 -62.0(6) . . . . ?
B1 B7 B9 B10 -100.4(5) . . . . ?
B1 B7 B10 B5 -37.3(5) . . . . ?
B1 B7 B10 B6 0.1(7) . . . . ?
B1 B7 B10 B8 62.6(6) . . . . ?
B1 B7 B10 B9 100.7(6) . . . . ?
B1 C1 C2 B2 -144.9(5) . . . . ?
B1 C1 C2 B5 -38.1(5) . . . . ?
B1 C1 C2 B6 -105.6(5) . . . . ?
B1 C1 C2 C7 107.5(6) . . . . ?
B1 C1 C3 C4 178.1(6) . . . . ?
B1 C2 C7 C8 -25.5(8) . . . . ?
B1 C2 C7 C12 159.8(6) . . . . ?
B2 B4 B8 B6 -37.8(5) . . . . ?
B2 B4 B8 B9 -138.5(5) . . . . ?
B2 B4 B8 B10 -101.5(5) . . . . ?
B2 B4 B9 B3 -100.7(5) . . . . ?
B2 B4 B9 B7 -63.8(6) . . . . ?
B2 B4 B9 B8 37.1(4) . . . . ?
B2 B4 B9 B10 0.0(6) . . . . ?
B2 B4 C1 B1 103.6(5) . . . . ?
B2 B4 C1 B3 141.5(5) . . . . ?
B2 B4 C1 C2 38.6(4) . . . . ?
B2 B4 C1 C3 -107.6(6) . . . . ?
B2 B6 B8 B4 37.6(5) . . . . ?
B2 B6 B8 B9 100.8(5) . . . . ?
B2 B6 B8 B10 138.2(5) . . . . ?
B2 B6 B10 B5 100.1(5) . . . . ?
B2 B6 B10 B7 62.8(6) . . . . ?
B2 B6 B10 B8 -37.2(4) . . . . ?
B2 B6 B10 B9 -0.1(6) . . . . ?
B2 B6 C2 B1 -103.7(5) . . . . ?
B2 B6 C2 B5 -141.1(5) . . . . ?
B2 B6 C2 C1 -38.3(4) . . . . ?
B2 B6 C2 C7 109.1(6) . . . . ?
B2 B8 B9 B3 0.3(7) . . . . ?
B2 B8 B9 B4 -37.1(4) . . . . ?
B2 B8 B9 B7 63.0(6) . . . . ?
B2 B8 B9 B10 101.5(5) . . . . ?
B2 B8 B10 B5 0.0(6) . . . . ?
B2 B8 B10 B6 37.7(4) . . . . ?
B2 B8 B10 B7 -62.4(6) . . . . ?
B2 B8 B10 B9 -100.5(5) . . . . ?
B2 C1 C2 B1 144.9(5) . . . . ?
B2 C1 C2 B5 106.8(5) . . . . ?
B2 C1 C2 B6 39.3(4) . . . . ?
B2 C1 C2 C7 -107.5(6) . . . . ?
B2 C1 C3 C4 -43.2(8) . . . . ?
B2 C2 C7 C8 -167.0(5) . . . . ?
B2 C2 C7 C12 18.3(8) . . . . ?
B3 B1 B5 B6 -63.7(6) . . . . ?
B3 B1 B5 B7 37.6(5) . . . . ?
B3 B1 B5 B10 -0.2(7) . . . . ?
B3 B1 B5 C2 -98.4(5) . . . . ?
B3 B1 B7 B5 -138.6(5) . . . . ?
B3 B1 B7 B9 -38.1(5) . . . . ?
B3 B1 B7 B10 -101.2(6) . . . . ?
B3 B1 C1 B2 106.1(5) . . . . ?
B3 B1 C1 B4 38.0(5) . . . . ?
B3 B1 C1 C2 138.8(5) . . . . ?
B3 B1 C1 C3 -112.6(6) . . . . ?
B3 B1 C2 B2 -3.4(7) . . . . ?
B3 B1 C2 B5 102.9(5) . . . . ?
B3 B1 C2 B6 65.1(6) . . . . ?
B3 B1 C2 C1 -36.0(4) . . . . ?
B3 B1 C2 C7 -147.3(5) . . . . ?
B3 B4 B8 B2 100.7(5) . . . . ?
B3 B4 B8 B6 62.8(6) . . . . ?
B3 B4 B8 B9 -37.9(4) . . . . ?
B3 B4 B8 B10 -0.8(6) . . . . ?
B3 B4 B9 B7 36.9(5) . . . . ?
B3 B4 B9 B8 137.9(5) . . . . ?
B3 B4 B9 B10 100.7(5) . . . . ?
B3 B4 C1 B1 -37.8(5) . . . . ?
B3 B4 C1 B2 -141.5(5) . . . . ?
B3 B4 C1 C2 -102.9(5) . . . . ?
B3 B4 C1 C3 110.9(6) . . . . ?
B3 B7 B9 B4 -37.1(5) . . . . ?
B3 B7 B9 B8 -100.3(5) . . . . ?
B3 B7 B9 B10 -138.6(5) . . . . ?
B3 B7 B10 B5 -101.0(5) . . . . ?
B3 B7 B10 B6 -63.6(6) . . . . ?
B3 B7 B10 B8 -1.1(6) . . . . ?
B3 B7 B10 B9 37.0(4) . . . . ?
B3 B9 B10 B5 0.4(7) . . . . ?
B3 B9 B10 B6 63.3(6) . . . . ?
B3 B9 B10 B7 -36.7(5) . . . . ?
B3 B9 B10 B8 100.3(5) . . . . ?
B3 C1 C2 B1 38.4(5) . . . . ?
B3 C1 C2 B2 -106.6(5) . . . . ?
B3 C1 C2 B5 0.2(6) . . . . ?
B3 C1 C2 B6 -67.2(6) . . . . ?
B3 C1 C2 C7 145.9(5) . . . . ?
B3 C1 C3 C4 105.9(7) . . . . ?
B4 B2 B6 B5 63.6(5) . . . . ?
B4 B2 B6 B8 -37.5(5) . . . . ?
B4 B2 B6 B10 0.1(6) . . . . ?
B4 B2 B6 C2 97.7(5) . . . . ?
B4 B2 B8 B6 138.1(5) . . . . ?
B4 B2 B8 B9 37.0(5) . . . . ?
B4 B2 B8 B10 100.5(5) . . . . ?
B4 B2 C1 B1 -105.2(5) . . . . ?
B4 B2 C1 B3 -37.1(5) . . . . ?
B4 B2 C1 C2 -137.7(5) . . . . ?
B4 B2 C1 C3 114.2(6) . . . . ?
B4 B2 C2 B1 3.9(6) . . . . ?
B4 B2 C2 B5 -63.8(6) . . . . ?
B4 B2 C2 B6 -101.5(5) . . . . ?
B4 B2 C2 C1 36.5(4) . . . . ?
B4 B2 C2 C7 147.8(5) . . . . ?
B4 B3 B7 B1 -99.7(5) . . . . ?
B4 B3 B7 B5 -62.8(6) . . . . ?
B4 B3 B7 B9 37.5(4) . . . . ?
B4 B3 B7 B10 0.6(6) . . . . ?
B4 B3 B9 B7 -138.2(5) . . . . ?
B4 B3 B9 B8 -37.5(5) . . . . ?
B4 B3 B9 B10 -101.0(5) . . . . ?
B4 B3 C1 B1 140.3(5) . . . . ?
B4 B3 C1 B2 37.1(5) . . . . ?
B4 B3 C1 C2 102.8(5) . . . . ?
B4 B3 C1 C3 -113.4(6) . . . . ?
B4 B8 B9 B3 37.4(5) . . . . ?
B4 B8 B9 B7 100.1(5) . . . . ?
B4 B8 B9 B10 138.6(5) . . . . ?
B4 B8 B10 B5 63.6(6) . . . . ?
B4 B8 B10 B6 101.3(5) . . . . ?
B4 B8 B10 B7 1.1(6) . . . . ?
B4 B8 B10 B9 -36.9(4) . . . . ?
B4 B9 B10 B5 -62.8(6) . . . . ?
B4 B9 B10 B6 0.1(6) . . . . ?
B4 B9 B10 B7 -99.9(5) . . . . ?
B4 B9 B10 B8 37.1(5) . . . . ?
B4 C1 C2 B1 105.5(5) . . . . ?
B4 C1 C2 B2 -39.4(5) . . . . ?
B4 C1 C2 B5 67.4(6) . . . . ?
B4 C1 C2 B6 -0.1(6) . . . . ?
B4 C1 C2 C7 -147.0(5) . . . . ?
B4 C1 C3 C4 30.6(9) . . . . ?
B5 B1 B3 B4 63.7(6) . . . . ?
B5 B1 B3 B7 -37.9(5) . . . . ?
B5 B1 B3 B9 0.4(7) . . . . ?
B5 B1 B3 C1 98.6(5) . . . . ?
B5 B1 B7 B3 138.6(5) . . . . ?
B5 B1 B7 B9 100.5(5) . . . . ?
B5 B1 B7 B10 37.4(5) . . . . ?
B5 B1 C1 B2 3.4(6) . . . . ?
B5 B1 C1 B3 -102.7(5) . . . . ?
B5 B1 C1 B4 -64.7(6) . . . . ?
B5 B1 C1 C2 36.1(4) . . . . ?
B5 B1 C1 C3 144.7(5) . . . . ?
B5 B1 C2 B2 -106.3(5) . . . . ?
B5 B1 C2 B6 -37.8(5) . . . . ?
B5 B1 C2 C1 -138.9(5) . . . . ?
B5 B1 C2 C7 109.8(6) . . . . ?
B5 B6 B8 B2 -100.0(5) . . . . ?
B5 B6 B8 B4 -62.4(6) . . . . ?
B5 B6 B8 B9 0.8(6) . . . . ?
B5 B6 B8 B10 38.2(4) . . . . ?
B5 B6 B10 B7 -37.2(5) . . . . ?
B5 B6 B10 B8 -137.3(5) . . . . ?
B5 B6 B10 B9 -100.2(5) . . . . ?
B5 B6 C2 B1 37.4(5) . . . . ?
B5 B6 C2 B2 141.1(5) . . . . ?
B5 B6 C2 C1 102.8(5) . . . . ?
B5 B6 C2 C7 -109.8(6) . . . . ?
B5 B7 B9 B3 101.2(5) . . . . ?
B5 B7 B9 B4 64.1(6) . . . . ?
B5 B7 B9 B8 1.0(6) . . . . ?
B5 B7 B9 B10 -37.4(5) . . . . ?
B5 B7 B10 B6 37.4(5) . . . . ?
B5 B7 B10 B8 99.9(5) . . . . ?
B5 B7 B10 B9 138.0(5) . . . . ?
B5 C2 C7 C8 46.4(8) . . . . ?
B5 C2 C7 C12 -128.4(6) . . . . ?
B6 B2 B4 B3 -63.8(6) . . . . ?
B6 B2 B4 B8 37.3(5) . . . . ?
B6 B2 B4 B9 0.0(6) . . . . ?
B6 B2 B4 C1 -97.8(5) . . . . ?
B6 B2 B8 B4 -138.1(5) . . . . ?
B6 B2 B8 B9 -101.1(5) . . . . ?
B6 B2 B8 B10 -37.5(5) . . . . ?
B6 B2 C1 B1 -3.7(6) . . . . ?
B6 B2 C1 B3 64.3(6) . . . . ?
B6 B2 C1 B4 101.5(5) . . . . ?
B6 B2 C1 C2 -36.2(4) . . . . ?
B6 B2 C1 C3 -144.4(5) . . . . ?
B6 B2 C2 B1 105.5(5) . . . . ?
B6 B2 C2 B5 37.7(5) . . . . ?
B6 B2 C2 C1 138.0(4) . . . . ?
B6 B2 C2 C7 -110.6(6) . . . . ?
B6 B5 B7 B1 100.1(5) . . . . ?
B6 B5 B7 B3 62.9(6) . . . . ?
B6 B5 B7 B9 -0.5(6) . . . . ?
B6 B5 B7 B10 -37.8(5) . . . . ?
B6 B5 B10 B7 137.8(5) . . . . ?
B6 B5 B10 B8 37.6(5) . . . . ?
B6 B5 B10 B9 100.6(5) . . . . ?
B6 B5 C2 B1 -140.7(5) . . . . ?
B6 B5 C2 B2 -37.7(5) . . . . ?
B6 B5 C2 C1 -103.2(5) . . . . ?
B6 B5 C2 C7 110.5(6) . . . . ?
B6 B8 B9 B3 -63.7(6) . . . . ?
B6 B8 B9 B4 -101.2(5) . . . . ?
B6 B8 B9 B7 -1.1(6) . . . . ?
B6 B8 B9 B10 37.4(4) . . . . ?
B6 B8 B10 B5 -37.7(4) . . . . ?
B6 B8 B10 B7 -100.2(5) . . . . ?
B6 B8 B10 B9 -138.2(5) . . . . ?
B6 C2 C7 C8 119.9(6) . . . . ?
B6 C2 C7 C12 -54.8(8) . . . . ?
B7 B1 B3 B4 101.5(5) . . . . ?
B7 B1 B3 B9 38.3(5) . . . . ?
B7 B1 B3 C1 136.5(5) . . . . ?
B7 B1 B5 B6 -101.3(5) . . . . ?
B7 B1 B5 B10 -37.8(5) . . . . ?
B7 B1 B5 C2 -136.0(5) . . . . ?
B7 B1 C1 B2 67.5(6) . . . . ?
B7 B1 C1 B3 -38.6(5) . . . . ?
B7 B1 C1 B4 -0.6(6) . . . . ?
B7 B1 C1 C2 100.1(5) . . . . ?
B7 B1 C1 C3 -151.3(5) . . . . ?
B7 B1 C2 B2 -66.9(6) . . . . ?
B7 B1 C2 B5 39.4(5) . . . . ?
B7 B1 C2 B6 1.6(7) . . . . ?
B7 B1 C2 C1 -99.5(5) . . . . ?
B7 B1 C2 C7 149.2(5) . . . . ?
B7 B3 B4 B2 63.5(6) . . . . ?
B7 B3 B4 B8 0.1(6) . . . . ?
B7 B3 B4 B9 -37.8(4) . . . . ?
B7 B3 B4 C1 97.8(5) . . . . ?
B7 B3 B9 B4 138.2(5) . . . . ?
B7 B3 B9 B8 100.7(5) . . . . ?
B7 B3 B9 B10 37.2(5) . . . . ?
B7 B3 C1 B1 38.0(5) . . . . ?
B7 B3 C1 B2 -65.2(6) . . . . ?
B7 B3 C1 B4 -102.3(5) . . . . ?
B7 B3 C1 C2 0.5(6) . . . . ?
B7 B3 C1 C3 144.3(6) . . . . ?
B7 B5 B6 B2 -63.2(6) . . . . ?
B7 B5 B6 B8 -0.2(6) . . . . ?
B7 B5 B6 B10 38.1(5) . . . . ?
B7 B5 B6 C2 -97.6(5) . . . . ?
B7 B5 B10 B6 -137.8(5) . . . . ?
B7 B5 B10 B8 -100.2(5) . . . . ?
B7 B5 B10 B9 -37.3(5) . . . . ?
B7 B5 C2 B1 -38.3(5) . . . . ?
B7 B5 C2 B2 64.7(6) . . . . ?
B7 B5 C2 B6 102.3(5) . . . . ?
B7 B5 C2 C1 -0.9(6) . . . . ?
B7 B5 C2 C7 -147.2(5) . . . . ?
B7 B9 B10 B5 37.1(5) . . . . ?
B7 B9 B10 B6 100.0(5) . . . . ?
B7 B9 B10 B8 137.0(5) . . . . ?
B8 B2 B4 B3 -101.1(5) . . . . ?
B8 B2 B4 B9 -37.4(5) . . . . ?
B8 B2 B4 C1 -135.2(5) . . . . ?
B8 B2 B6 B5 101.1(5) . . . . ?
B8 B2 B6 B10 37.6(5) . . . . ?
B8 B2 B6 C2 135.2(5) . . . . ?
B8 B2 C1 B1 -65.9(6) . . . . ?
B8 B2 C1 B3 2.1(7) . . . . ?
B8 B2 C1 B4 39.3(5) . . . . ?
B8 B2 C1 C2 -98.4(5) . . . . ?
B8 B2 C1 C3 153.4(5) . . . . ?
B8 B2 C2 B1 66.4(6) . . . . ?
B8 B2 C2 B5 -1.3(6) . . . . ?
B8 B2 C2 B6 -39.0(4) . . . . ?
B8 B2 C2 C1 99.0(5) . . . . ?
B8 B2 C2 C7 -149.7(5) . . . . ?
B8 B4 B9 B3 -137.9(5) . . . . ?
B8 B4 B9 B7 -100.9(5) . . . . ?
B8 B4 B9 B10 -37.1(5) . . . . ?
B8 B4 C1 B1 64.3(6) . . . . ?
B8 B4 C1 B2 -39.3(5) . . . . ?
B8 B4 C1 B3 102.2(6) . . . . ?
B8 B4 C1 C2 -0.7(6) . . . . ?
B8 B4 C1 C3 -146.9(6) . . . . ?
B8 B6 B10 B5 137.3(5) . . . . ?
B8 B6 B10 B7 100.1(5) . . . . ?
B8 B6 B10 B9 37.1(5) . . . . ?
B8 B6 C2 B1 -64.5(6) . . . . ?
B8 B6 C2 B2 39.2(4) . . . . ?
B8 B6 C2 B5 -101.9(5) . . . . ?
B8 B6 C2 C1 0.8(6) . . . . ?
B8 B6 C2 C7 148.2(5) . . . . ?
B8 B9 B10 B5 -99.9(5) . . . . ?
B8 B9 B10 B6 -37.0(4) . . . . ?
B8 B9 B10 B7 -137.0(5) . . . . ?
B9 B3 B4 B2 101.3(5) . . . . ?
B9 B3 B4 B8 37.9(4) . . . . ?
B9 B3 B4 C1 135.6(5) . . . . ?
B9 B3 B7 B1 -137.2(5) . . . . ?
B9 B3 B7 B5 -100.3(5) . . . . ?
B9 B3 B7 B10 -36.9(4) . . . . ?
B9 B3 C1 B1 101.2(6) . . . . ?
B9 B3 C1 B2 -1.9(7) . . . . ?
B9 B3 C1 B4 -39.0(5) . . . . ?
B9 B3 C1 C2 63.8(6) . . . . ?
B9 B3 C1 C3 -152.4(6) . . . . ?
B9 B4 B8 B2 138.5(5) . . . . ?
B9 B4 B8 B6 100.7(5) . . . . ?
B9 B4 B8 B10 37.1(4) . . . . ?
B9 B4 C1 B1 1.3(6) . . . . ?
B9 B4 C1 B2 -102.3(5) . . . . ?
B9 B4 C1 B3 39.2(5) . . . . ?
B9 B4 C1 C2 -63.7(6) . . . . ?
B9 B4 C1 C3 150.1(5) . . . . ?
B9 B7 B10 B5 -138.0(5) . . . . ?
B9 B7 B10 B6 -100.6(5) . . . . ?
B9 B7 B10 B8 -38.1(4) . . . . ?
B9 B8 B10 B5 100.5(5) . . . . ?
B9 B8 B10 B6 138.2(5) . . . . ?
B9 B8 B10 B7 38.1(4) . . . . ?
B10 B5 B6 B2 -101.3(5) . . . . ?
B10 B5 B6 B8 -38.3(5) . . . . ?
B10 B5 B6 C2 -135.7(5) . . . . ?
B10 B5 B7 B1 138.0(5) . . . . ?
B10 B5 B7 B3 100.8(6) . . . . ?
B10 B5 B7 B9 37.4(5) . . . . ?
B10 B5 C2 B1 -101.7(5) . . . . ?
B10 B5 C2 B2 1.3(6) . . . . ?
B10 B5 C2 B6 39.0(4) . . . . ?
B10 B5 C2 C1 -64.2(6) . . . . ?
B10 B5 C2 C7 149.5(5) . . . . ?
B10 B6 B8 B2 -138.2(5) . . . . ?
B10 B6 B8 B4 -100.6(6) . . . . ?
B10 B6 B8 B9 -37.4(5) . . . . ?
B10 B6 C2 B1 -1.6(6) . . . . ?
B10 B6 C2 B2 102.1(5) . . . . ?
B10 B6 C2 B5 -38.9(4) . . . . ?
B10 B6 C2 C1 63.8(6) . . . . ?
B10 B6 C2 C7 -148.8(5) . . . . ?
B10 B7 B9 B3 138.6(5) . . . . ?
B10 B7 B9 B4 101.5(5) . . . . ?
B10 B7 B9 B8 38.4(5) . . . . ?
B10 B8 B9 B3 -101.1(5) . . . . ?
B10 B8 B9 B4 -138.6(5) . . . . ?
B10 B8 B9 B7 -38.5(5) . . . . ?
C1 B1 B3 B4 -35.0(4) . . . . ?
C1 B1 B3 B7 -136.5(5) . . . . ?
C1 B1 B3 B9 -98.2(5) . . . . ?
C1 B1 B5 B6 -1.7(6) . . . . ?
C1 B1 B5 B7 99.6(5) . . . . ?
C1 B1 B5 B10 61.8(6) . . . . ?
C1 B1 B5 C2 -36.4(4) . . . . ?
C1 B1 B7 B3 37.8(5) . . . . ?
C1 B1 B7 B5 -100.8(5) . . . . ?
C1 B1 B7 B9 -0.4(6) . . . . ?
C1 B1 B7 B10 -63.4(6) . . . . ?
C1 B1 C2 B2 32.6(4) . . . . ?
C1 B1 C2 B5 138.9(5) . . . . ?
C1 B1 C2 B6 101.1(5) . . . . ?
C1 B1 C2 C7 -111.3(6) . . . . ?
C1 B2 B4 B3 34.0(4) . . . . ?
C1 B2 B4 B8 135.2(5) . . . . ?
C1 B2 B4 B9 97.8(5) . . . . ?
C1 B2 B6 B5 2.5(6) . . . . ?
C1 B2 B6 B8 -98.6(5) . . . . ?
C1 B2 B6 B10 -61.0(5) . . . . ?
C1 B2 B6 C2 36.6(4) . . . . ?
C1 B2 B8 B4 -38.4(5) . . . . ?
C1 B2 B8 B6 99.7(5) . . . . ?
C1 B2 B8 B9 -1.4(6) . . . . ?
C1 B2 B8 B10 62.1(6) . . . . ?
C1 B2 C2 B1 -32.5(5) . . . . ?
C1 B2 C2 B5 -100.3(5) . . . . ?
C1 B2 C2 B6 -138.0(4) . . . . ?
C1 B2 C2 C7 111.4(5) . . . . ?
C1 B3 B4 B2 -34.3(4) . . . . ?
C1 B3 B4 B8 -97.7(5) . . . . ?
C1 B3 B4 B9 -135.6(5) . . . . ?
C1 B3 B7 B1 -38.0(5) . . . . ?
C1 B3 B7 B5 -1.0(7) . . . . ?
C1 B3 B7 B9 99.3(5) . . . . ?
C1 B3 B7 B10 62.3(6) . . . . ?
C1 B3 B9 B4 38.4(5) . . . . ?
C1 B3 B9 B7 -99.7(5) . . . . ?
C1 B3 B9 B8 0.9(7) . . . . ?
C1 B3 B9 B10 -62.6(6) . . . . ?
C1 B4 B8 B2 39.1(4) . . . . ?
C1 B4 B8 B6 1.2(7) . . . . ?
C1 B4 B8 B9 -99.4(5) . . . . ?
C1 B4 B8 B10 -62.4(6) . . . . ?
C1 B4 B9 B3 -38.4(4) . . . . ?
C1 B4 B9 B7 -1.5(6) . . . . ?
C1 B4 B9 B8 99.4(5) . . . . ?
C1 B4 B9 B10 62.3(6) . . . . ?
C1 C2 C7 C8 -96.2(7) . . . . ?
C1 C2 C7 C12 89.0(7) . . . . ?
C1 C3 C4 C5 -171.7(6) . . . . ?
C2 B1 B3 B4 1.5(7) . . . . ?
C2 B1 B3 B7 -100.0(5) . . . . ?
C2 B1 B3 B9 -61.7(6) . . . . ?
C2 B1 B3 C1 36.4(4) . . . . ?
C2 B1 B5 B6 34.7(4) . . . . ?
C2 B1 B5 B7 136.0(5) . . . . ?
C2 B1 B5 B10 98.2(5) . . . . ?
C2 B1 B7 B3 100.2(5) . . . . ?
C2 B1 B7 B5 -38.4(5) . . . . ?
C2 B1 B7 B9 62.1(6) . . . . ?
C2 B1 B7 B10 -1.0(7) . . . . ?
C2 B1 C1 B2 -32.6(4) . . . . ?
C2 B1 C1 B3 -138.8(5) . . . . ?
C2 B1 C1 B4 -100.8(5) . . . . ?
C2 B1 C1 C3 108.6(5) . . . . ?
C2 B2 B4 B3 -2.8(6) . . . . ?
C2 B2 B4 B8 98.3(5) . . . . ?
C2 B2 B4 B9 60.9(6) . . . . ?
C2 B2 B4 C1 -36.9(4) . . . . ?
C2 B2 B6 B5 -34.1(4) . . . . ?
C2 B2 B6 B8 -135.2(5) . . . . ?
C2 B2 B6 B10 -97.6(5) . . . . ?
C2 B2 B8 B4 -99.8(5) . . . . ?
C2 B2 B8 B6 38.3(4) . . . . ?
C2 B2 B8 B9 -62.8(6) . . . . ?
C2 B2 B8 B10 0.8(6) . . . . ?
C2 B2 C1 B1 32.5(4) . . . . ?
C2 B2 C1 B3 100.5(5) . . . . ?
C2 B2 C1 B4 137.7(5) . . . . ?
C2 B2 C1 C3 -108.2(5) . . . . ?
C2 B5 B6 B2 34.4(4) . . . . ?
C2 B5 B6 B8 97.4(5) . . . . ?
C2 B5 B6 B10 135.7(5) . . . . ?
C2 B5 B7 B1 38.4(5) . . . . ?
C2 B5 B7 B3 1.2(7) . . . . ?
C2 B5 B7 B9 -62.2(6) . . . . ?
C2 B5 B7 B10 -99.6(5) . . . . ?
C2 B5 B10 B6 -38.4(4) . . . . ?
C2 B5 B10 B7 99.4(5) . . . . ?
C2 B5 B10 B8 -0.8(6) . . . . ?
C2 B5 B10 B9 62.2(6) . . . . ?
C2 B6 B8 B2 -38.9(4) . . . . ?
C2 B6 B8 B4 -1.3(6) . . . . ?
C2 B6 B8 B9 62.0(6) . . . . ?
C2 B6 B8 B10 99.3(5) . . . . ?
C2 B6 B10 B5 38.1(4) . . . . ?
C2 B6 B10 B7 0.9(6) . . . . ?
C2 B6 B10 B8 -99.2(5) . . . . ?
C2 B6 B10 B9 -62.1(6) . . . . ?
C2 C1 C3 C4 -113.1(7) . . . . ?
C2 C7 C8 C9 -176.7(6) . . . . ?
C2 C7 C12 C11 176.3(6) . . . . ?
C3 C1 C2 B1 -106.6(6) . . . . ?
C3 C1 C2 B2 108.5(6) . . . . ?
C3 C1 C2 B5 -144.7(6) . . . . ?
C3 C1 C2 B6 147.8(5) . . . . ?
C3 C1 C2 C7 0.9(8) . . . . ?
C3 C4 C5 C6 -174.1(7) . . . . ?
C7 C8 C9 C10 1.1(10) . . . . ?
C8 C7 C12 C11 1.5(10) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
C8 C9 C10 C13 -176.0(6) . . . . ?
C9 C10 C11 C12 -0.2(10) . . . . ?
C10 C11 C12 C7 -0.5(10) . . . . ?
C12 C7 C8 C9 -1.8(9) . . . . ?
C13 C10 C11 C12 175.7(6) . . . . ?
C14 C15 C16 C17 178.4(5) . . . . ?
C14 C15 C20 C19 -179.4(6) . . . . ?
C15 C16 C17 C18 0.9(9) . . . . ?
C16 C15 C20 C19 0.9(9) . . . . ?
C16 C17 C18 C19 1.1(9) . . . . ?
C16 C17 C18 N1 179.1(5) . . . . ?
C17 C18 C19 C20 -2.1(9) . . . . ?
C17 C18 N1 C21 139.5(6) . . . . ?
C17 C18 N1 C27 -34.0(8) . . . . ?
C18 C19 C20 C15 1.1(9) . . . . ?
C19 C18 N1 C21 -42.5(8) . . . . ?
C19 C18 N1 C27 144.0(6) . . . . ?
C20 C15 C16 C17 -1.9(9) . . . . ?
C21 C22 C23 C24 -0.9(10) . . . . ?
C22 C21 C26 C25 0.6(13) . . . . ?
C22 C21 N1 C18 -25.2(9) . . . . ?
C22 C21 N1 C27 148.1(6) . . . . ?
C22 C23 C24 C25 2.8(11) . . . . ?
C23 C24 C25 C26 -2.9(13) . . . . ?
C24 C25 C26 C21 1.3(15) . . . . ?
C26 C21 C22 C23 -0.8(10) . . . . ?
C26 C21 N1 C18 155.6(7) . . . . ?
C26 C21 N1 C27 -31.2(10) . . . . ?
C27 C28 C29 C30 -0.5(12) . . . . ?
C28 C27 C32 C31 -0.8(9) . . . . ?
C28 C27 N1 C18 124.8(6) . . . . ?
C28 C27 N1 C21 -48.6(8) . . . . ?
C28 C29 C30 C31 0.4(11) . . . . ?
C29 C30 C31 C32 -0.4(10) . . . . ?
C30 C31 C32 C27 0.6(9) . . . . ?
C32 C27 C28 C29 0.7(10) . . . . ?
C32 C27 N1 C18 -52.9(8) . . . . ?
C32 C27 N1 C21 133.7(6) . . . . ?
N1 C18 C19 C20 179.9(5) . . . . ?
N1 C21 C22 C23 179.9(6) . . . . ?
N1 C21 C26 C25 179.9(8) . . . . ?
N1 C27 C28 C29 -177.0(6) . . . . ?
N1 C27 C32 C31 176.9(5) . . . . ?
B1A B3A B4A B2A -0.4(7) . . . . ?
B1A B3A B4A B8A -63.0(6) . . . . ?
B1A B3A B4A B9A -100.5(6) . . . . ?
B1A B3A B4A C1A 34.5(5) . . . . ?
B1A B3A B7A B5A 37.4(5) . . . . ?
B1A B3A B7A B9A 137.3(5) . . . . ?
B1A B3A B7A B10A 100.3(5) . . . . ?
B1A B3A B9A B4A 101.0(5) . . . . ?
B1A B3A B9A B7A -37.9(5) . . . . ?
B1A B3A B9A B8A 63.7(7) . . . . ?
B1A B3A B9A B10A 0.0(7) . . . . ?
B1A B3A C1A B2A -103.5(5) . . . . ?
B1A B3A C1A B4A -141.1(5) . . . . ?
B1A B3A C1A C2A -38.3(4) . . . . ?
B1A B3A C1A C3A 105.3(6) . . . . ?
B1A B5A B6A B2A -0.1(6) . . . . ?
B1A B5A B6A B8A 62.7(5) . . . . ?
B1A B5A B6A B10A 100.5(5) . . . . ?
B1A B5A B6A C2A -35.1(4) . . . . ?
B1A B5A B7A B3A -37.4(5) . . . . ?
B1A B5A B7A B9A -100.6(6) . . . . ?
B1A B5A B7A B10A -137.2(5) . . . . ?
B1A B5A B10A B6A -100.1(5) . . . . ?
B1A B5A B10A B7A 37.8(5) . . . . ?
B1A B5A B10A B8A -62.7(6) . . . . ?
B1A B5A B10A B9A 0.8(6) . . . . ?
B1A B5A C2A B2A 102.4(5) . . . . ?
B1A B5A C2A B6A 140.3(5) . . . . ?
B1A B5A C2A C1A 37.5(4) . . . . ?
B1A B5A C2A C7A -108.1(6) . . . . ?
B1A B7A B9A B3A 38.1(5) . . . . ?
B1A B7A B9A B4A 1.5(7) . . . . ?
B1A B7A B9A B8A -61.9(6) . . . . ?
B1A B7A B9A B10A -100.1(5) . . . . ?
B1A B7A B10A B5A -38.1(5) . . . . ?
B1A B7A B10A B6A -0.4(7) . . . . ?
B1A B7A B10A B8A 62.6(6) . . . . ?
B1A B7A B10A B9A 100.5(6) . . . . ?
B1A C1A C2A B2A -145.2(5) . . . . ?
B1A C1A C2A B5A -38.6(5) . . . . ?
B1A C1A C2A B6A -106.6(5) . . . . ?
B1A C1A C2A C7A 106.3(6) . . . . ?
B1A C1A C3A C4A 166.0(5) . . . . ?
B1A C2A C7A C8A -28.6(8) . . . . ?
B1A C2A C7A C12A 158.6(6) . . . . ?
B2A B4A B8A B6A -37.5(5) . . . . ?
B2A B4A B8A B9A -137.6(5) . . . . ?
B2A B4A B8A B10A -101.0(5) . . . . ?
B2A B4A B9A B3A -100.8(5) . . . . ?
B2A B4A B9A B7A -64.1(6) . . . . ?
B2A B4A B9A B8A 37.3(4) . . . . ?
B2A B4A B9A B10A 0.3(6) . . . . ?
B2A B4A C1A B1A 103.3(5) . . . . ?
B2A B4A C1A B3A 140.6(5) . . . . ?
B2A B4A C1A C2A 38.4(4) . . . . ?
B2A B4A C1A C3A -107.7(6) . . . . ?
B2A B6A B8A B4A 37.3(5) . . . . ?
B2A B6A B8A B9A 100.9(5) . . . . ?
B2A B6A B8A B10A 137.8(5) . . . . ?
B2A B6A B10A B5A 100.6(5) . . . . ?
B2A B6A B10A B7A 63.1(6) . . . . ?
B2A B6A B10A B8A -37.3(4) . . . . ?
B2A B6A B10A B9A -0.2(6) . . . . ?
B2A B6A C2A B1A -102.4(5) . . . . ?
B2A B6A C2A B5A -140.7(5) . . . . ?
B2A B6A C2A C1A -37.3(4) . . . . ?
B2A B6A C2A C7A 109.9(6) . . . . ?
B2A B8A B9A B3A -0.7(7) . . . . ?
B2A B8A B9A B4A -37.9(4) . . . . ?
B2A B8A B9A B7A 62.6(6) . . . . ?
B2A B8A B9A B10A 101.0(5) . . . . ?
B2A B8A B10A B5A 0.4(6) . . . . ?
B2A B8A B10A B6A 38.0(4) . . . . ?
B2A B8A B10A B7A -62.7(6) . . . . ?
B2A B8A B10A B9A -100.5(5) . . . . ?
B2A C1A C2A B1A 145.2(5) . . . . ?
B2A C1A C2A B5A 106.5(5) . . . . ?
B2A C1A C2A B6A 38.5(4) . . . . ?
B2A C1A C2A C7A -108.6(6) . . . . ?
B2A C1A C3A C4A -56.1(7) . . . . ?
B2A C2A C7A C8A -168.6(5) . . . . ?
B2A C2A C7A C12A 18.7(8) . . . . ?
B3A B1A B5A B6A -63.7(6) . . . . ?
B3A B1A B5A B7A 37.5(5) . . . . ?
B3A B1A B5A B10A -0.8(7) . . . . ?
B3A B1A B5A C2A -98.4(5) . . . . ?
B3A B1A B7A B5A -138.3(5) . . . . ?
B3A B1A B7A B9A -38.0(5) . . . . ?
B3A B1A B7A B10A -100.5(5) . . . . ?
B3A B1A C1A B2A 105.2(5) . . . . ?
B3A B1A C1A B4A 37.2(5) . . . . ?
B3A B1A C1A C2A 137.6(5) . . . . ?
B3A B1A C1A C3A -114.0(6) . . . . ?
B3A B1A C2A B2A -5.0(6) . . . . ?
B3A B1A C2A B5A 101.9(5) . . . . ?
B3A B1A C2A B6A 63.3(6) . . . . ?
B3A B1A C2A C1A -36.9(4) . . . . ?
B3A B1A C2A C7A -148.1(5) . . . . ?
B3A B4A B8A B2A 100.2(5) . . . . ?
B3A B4A B8A B6A 62.7(6) . . . . ?
B3A B4A B8A B9A -37.4(4) . . . . ?
B3A B4A B8A B10A -0.8(6) . . . . ?
B3A B4A B9A B7A 36.7(5) . . . . ?
B3A B4A B9A B8A 138.1(5) . . . . ?
B3A B4A B9A B10A 101.1(5) . . . . ?
B3A B4A C1A B1A -37.2(5) . . . . ?
B3A B4A C1A B2A -140.6(5) . . . . ?
B3A B4A C1A C2A -102.2(5) . . . . ?
B3A B4A C1A C3A 111.8(7) . . . . ?
B3A B7A B9A B4A -36.6(5) . . . . ?
B3A B7A B9A B8A -100.0(5) . . . . ?
B3A B7A B9A B10A -138.1(5) . . . . ?
B3A B7A B10A B5A -101.4(5) . . . . ?
B3A B7A B10A B6A -63.7(6) . . . . ?
B3A B7A B10A B8A -0.7(6) . . . . ?
B3A B7A B10A B9A 37.2(4) . . . . ?
B3A B9A B10A B5A -0.5(7) . . . . ?
B3A B9A B10A B6A 63.1(6) . . . . ?
B3A B9A B10A B7A -37.5(5) . . . . ?
B3A B9A B10A B8A 100.1(5) . . . . ?
B3A C1A C2A B1A 39.3(5) . . . . ?
B3A C1A C2A B2A -105.9(5) . . . . ?
B3A C1A C2A B5A 0.6(6) . . . . ?
B3A C1A C2A B6A -67.3(6) . . . . ?
B3A C1A C2A C7A 145.5(5) . . . . ?
B3A C1A C3A C4A 93.6(8) . . . . ?
B4A B2A B6A B5A 63.7(6) . . . . ?
B4A B2A B6A B8A -37.5(4) . . . . ?
B4A B2A B6A B10A 0.4(6) . . . . ?
B4A B2A B6A C2A 98.2(5) . . . . ?
B4A B2A B8A B6A 138.5(5) . . . . ?
B4A B2A B8A B9A 37.8(5) . . . . ?
B4A B2A B8A B10A 100.8(5) . . . . ?
B4A B2A C1A B1A -105.6(5) . . . . ?
B4A B2A C1A B3A -37.6(5) . . . . ?
B4A B2A C1A C2A -137.8(5) . . . . ?
B4A B2A C1A C3A 114.7(6) . . . . ?
B4A B2A C2A B1A 4.7(6) . . . . ?
B4A B2A C2A B5A -63.8(6) . . . . ?
B4A B2A C2A B6A -102.0(5) . . . . ?
B4A B2A C2A C1A 36.7(4) . . . . ?
B4A B2A C2A C7A 147.1(5) . . . . ?
B4A B3A B7A B1A -100.1(5) . . . . ?
B4A B3A B7A B5A -62.7(6) . . . . ?
B4A B3A B7A B9A 37.2(4) . . . . ?
B4A B3A B7A B10A 0.2(6) . . . . ?
B4A B3A B9A B7A -138.9(5) . . . . ?
B4A B3A B9A B8A -37.3(5) . . . . ?
B4A B3A B9A B10A -101.0(5) . . . . ?
B4A B3A C1A B1A 141.1(5) . . . . ?
B4A B3A C1A B2A 37.6(5) . . . . ?
B4A B3A C1A C2A 102.8(5) . . . . ?
B4A B3A C1A C3A -113.7(6) . . . . ?
B4A B8A B9A B3A 37.2(5) . . . . ?
B4A B8A B9A B7A 100.5(5) . . . . ?
B4A B8A B9A B10A 138.9(5) . . . . ?
B4A B8A B10A B5A 64.1(6) . . . . ?
B4A B8A B10A B6A 101.7(5) . . . . ?
B4A B8A B10A B7A 0.9(6) . . . . ?
B4A B8A B10A B9A -36.8(4) . . . . ?
B4A B9A B10A B5A -63.7(6) . . . . ?
B4A B9A B10A B6A -0.1(6) . . . . ?
B4A B9A B10A B7A -100.7(5) . . . . ?
B4A B9A B10A B8A 36.8(4) . . . . ?
B4A C1A C2A B1A 105.9(5) . . . . ?
B4A C1A C2A B2A -39.2(4) . . . . ?
B4A C1A C2A B5A 67.3(6) . . . . ?
B4A C1A C2A B6A -0.7(6) . . . . ?
B4A C1A C2A C7A -147.8(5) . . . . ?
B4A C1A C3A C4A 17.9(9) . . . . ?
B5A B1A B3A B4A 64.4(6) . . . . ?
B5A B1A B3A B7A -37.6(5) . . . . ?
B5A B1A B3A B9A 0.5(7) . . . . ?
B5A B1A B3A C1A 98.7(5) . . . . ?
B5A B1A B7A B3A 138.3(5) . . . . ?
B5A B1A B7A B9A 100.4(5) . . . . ?
B5A B1A B7A B10A 37.9(5) . . . . ?
B5A B1A C1A B2A 3.4(6) . . . . ?
B5A B1A C1A B3A -101.8(5) . . . . ?
B5A B1A C1A B4A -64.6(6) . . . . ?
B5A B1A C1A C2A 35.7(4) . . . . ?
B5A B1A C1A C3A 144.2(5) . . . . ?
B5A B1A C2A B2A -106.8(5) . . . . ?
B5A B1A C2A B6A -38.6(5) . . . . ?
B5A B1A C2A C1A -138.8(5) . . . . ?
B5A B1A C2A C7A 110.0(6) . . . . ?
B5A B6A B8A B2A -100.1(5) . . . . ?
B5A B6A B8A B4A -62.7(6) . . . . ?
B5A B6A B8A B9A 0.8(6) . . . . ?
B5A B6A B8A B10A 37.7(4) . . . . ?
B5A B6A B10A B7A -37.5(5) . . . . ?
B5A B6A B10A B8A -138.0(5) . . . . ?
B5A B6A B10A B9A -100.8(5) . . . . ?
B5A B6A C2A B1A 38.3(5) . . . . ?
B5A B6A C2A B2A 140.7(5) . . . . ?
B5A B6A C2A C1A 103.4(5) . . . . ?
B5A B6A C2A C7A -109.4(6) . . . . ?
B5A B7A B9A B3A 101.4(5) . . . . ?
B5A B7A B9A B4A 64.8(6) . . . . ?
B5A B7A B9A B8A 1.4(7) . . . . ?
B5A B7A B9A B10A -36.7(5) . . . . ?
B5A B7A B10A B6A 37.7(5) . . . . ?
B5A B7A B10A B8A 100.7(5) . . . . ?
B5A B7A B10A B9A 138.6(5) . . . . ?
B5A C2A C7A C8A 43.7(8) . . . . ?
B5A C2A C7A C12A -129.0(6) . . . . ?
B6A B2A B4A B3A -63.5(6) . . . . ?
B6A B2A B4A B8A 37.3(5) . . . . ?
B6A B2A B4A B9A -0.4(6) . . . . ?
B6A B2A B4A C1A -98.3(5) . . . . ?
B6A B2A B8A B4A -138.5(5) . . . . ?
B6A B2A B8A B9A -100.7(5) . . . . ?
B6A B2A B8A B10A -37.7(4) . . . . ?
B6A B2A C1A B1A -3.4(6) . . . . ?
B6A B2A C1A B3A 64.5(6) . . . . ?
B6A B2A C1A B4A 102.1(5) . . . . ?
B6A B2A C1A C2A -35.6(4) . . . . ?
B6A B2A C1A C3A -143.2(5) . . . . ?
B6A B2A C2A B1A 106.7(5) . . . . ?
B6A B2A C2A B5A 38.2(5) . . . . ?
B6A B2A C2A C1A 138.7(4) . . . . ?
B6A B2A C2A C7A -110.9(6) . . . . ?
B6A B5A B7A B1A 99.7(5) . . . . ?
B6A B5A B7A B3A 62.3(6) . . . . ?
B6A B5A B7A B9A -0.9(7) . . . . ?
B6A B5A B7A B10A -37.5(5) . . . . ?
B6A B5A B10A B7A 137.9(5) . . . . ?
B6A B5A B10A B8A 37.4(4) . . . . ?
B6A B5A B10A B9A 100.9(5) . . . . ?
B6A B5A C2A B1A -140.3(5) . . . . ?
B6A B5A C2A B2A -37.9(5) . . . . ?
B6A B5A C2A C1A -102.9(5) . . . . ?
B6A B5A C2A C7A 111.5(6) . . . . ?
B6A B8A B9A B3A -64.7(6) . . . . ?
B6A B8A B9A B4A -101.9(5) . . . . ?
B6A B8A B9A B7A -1.4(6) . . . . ?
B6A B8A B9A B10A 37.0(4) . . . . ?
B6A B8A B10A B5A -37.6(4) . . . . ?
B6A B8A B10A B7A -100.8(5) . . . . ?
B6A B8A B10A B9A -138.5(5) . . . . ?
B6A C2A C7A C8A 117.9(6) . . . . ?
B6A C2A C7A C12A -54.8(8) . . . . ?
B7A B1A B3A B4A 102.0(6) . . . . ?
B7A B1A B3A B9A 38.2(5) . . . . ?
B7A B1A B3A C1A 136.4(5) . . . . ?
B7A B1A B5A B6A -101.2(5) . . . . ?
B7A B1A B5A B10A -38.3(5) . . . . ?
B7A B1A B5A C2A -135.8(5) . . . . ?
B7A B1A C1A B2A 66.8(6) . . . . ?
B7A B1A C1A B3A -38.5(5) . . . . ?
B7A B1A C1A B4A -1.3(6) . . . . ?
B7A B1A C1A C2A 99.1(5) . . . . ?
B7A B1A C1A C3A -152.5(5) . . . . ?
B7A B1A C2A B2A -67.8(6) . . . . ?
B7A B1A C2A B5A 39.0(5) . . . . ?
B7A B1A C2A B6A 0.5(7) . . . . ?
B7A B1A C2A C1A -99.7(5) . . . . ?
B7A B1A C2A C7A 149.0(5) . . . . ?
B7A B3A B4A B2A 62.9(6) . . . . ?
B7A B3A B4A B8A 0.3(6) . . . . ?
B7A B3A B4A B9A -37.1(5) . . . . ?
B7A B3A B4A C1A 97.9(5) . . . . ?
B7A B3A B9A B4A 138.9(5) . . . . ?
B7A B3A B9A B8A 101.6(5) . . . . ?
B7A B3A B9A B10A 37.9(5) . . . . ?
B7A B3A C1A B1A 38.4(5) . . . . ?
B7A B3A C1A B2A -65.1(6) . . . . ?
B7A B3A C1A B4A -102.7(5) . . . . ?
B7A B3A C1A C2A 0.1(6) . . . . ?
B7A B3A C1A C3A 143.6(6) . . . . ?
B7A B5A B6A B2A -62.7(6) . . . . ?
B7A B5A B6A B8A 0.0(6) . . . . ?
B7A B5A B6A B10A 37.9(5) . . . . ?
B7A B5A B6A C2A -97.7(5) . . . . ?
B7A B5A B10A B6A -137.9(5) . . . . ?
B7A B5A B10A B8A -100.5(5) . . . . ?
B7A B5A B10A B9A -37.0(5) . . . . ?
B7A B5A C2A B1A -38.5(5) . . . . ?
B7A B5A C2A B2A 63.9(6) . . . . ?
B7A B5A C2A B6A 101.8(5) . . . . ?
B7A B5A C2A C1A -1.1(6) . . . . ?
B7A B5A C2A C7A -146.7(5) . . . . ?
B7A B9A B10A B5A 37.0(5) . . . . ?
B7A B9A B10A B6A 100.6(5) . . . . ?
B7A B9A B10A B8A 137.6(5) . . . . ?
B8A B2A B4A B3A -100.8(6) . . . . ?
B8A B2A B4A B9A -37.7(5) . . . . ?
B8A B2A B4A C1A -135.6(5) . . . . ?
B8A B2A B6A B5A 101.2(5) . . . . ?
B8A B2A B6A B10A 37.8(4) . . . . ?
B8A B2A B6A C2A 135.7(5) . . . . ?
B8A B2A C1A B1A -66.3(5) . . . . ?
B8A B2A C1A B3A 1.7(7) . . . . ?
B8A B2A C1A B4A 39.3(5) . . . . ?
B8A B2A C1A C2A -98.5(5) . . . . ?
B8A B2A C1A C3A 154.0(5) . . . . ?
B8A B2A C2A B1A 67.9(6) . . . . ?
B8A B2A C2A B5A -0.6(6) . . . . ?
B8A B2A C2A B6A -38.8(4) . . . . ?
B8A B2A C2A C1A 99.9(5) . . . . ?
B8A B2A C2A C7A -149.8(5) . . . . ?
B8A B4A B9A B3A -138.1(5) . . . . ?
B8A B4A B9A B7A -101.4(5) . . . . ?
B8A B4A B9A B10A -37.0(5) . . . . ?
B8A B4A C1A B1A 64.7(6) . . . . ?
B8A B4A C1A B2A -38.6(4) . . . . ?
B8A B4A C1A B3A 101.9(6) . . . . ?
B8A B4A C1A C2A -0.2(6) . . . . ?
B8A B4A C1A C3A -146.3(6) . . . . ?
B8A B6A B10A B5A 138.0(5) . . . . ?
B8A B6A B10A B7A 100.4(5) . . . . ?
B8A B6A B10A B9A 37.2(4) . . . . ?
B8A B6A C2A B1A -63.7(6) . . . . ?
B8A B6A C2A B2A 38.7(4) . . . . ?
B8A B6A C2A B5A -102.0(5) . . . . ?
B8A B6A C2A C1A 1.3(6) . . . . ?
B8A B6A C2A C7A 148.6(5) . . . . ?
B8A B9A B10A B5A -100.6(5) . . . . ?
B8A B9A B10A B6A -37.0(4) . . . . ?
B8A B9A B10A B7A -137.6(5) . . . . ?
B9A B3A B4A B2A 100.1(5) . . . . ?
B9A B3A B4A B8A 37.5(4) . . . . ?
B9A B3A B4A C1A 135.0(5) . . . . ?
B9A B3A B7A B1A -137.3(5) . . . . ?
B9A B3A B7A B5A -99.9(5) . . . . ?
B9A B3A B7A B10A -37.0(4) . . . . ?
B9A B3A C1A B1A 101.3(6) . . . . ?
B9A B3A C1A B2A -2.1(7) . . . . ?
B9A B3A C1A B4A -39.7(5) . . . . ?
B9A B3A C1A C2A 63.0(6) . . . . ?
B9A B3A C1A C3A -153.4(6) . . . . ?
B9A B4A B8A B2A 137.6(5) . . . . ?
B9A B4A B8A B6A 100.1(5) . . . . ?
B9A B4A B8A B10A 36.6(4) . . . . ?
B9A B4A C1A B1A 2.2(6) . . . . ?
B9A B4A C1A B2A -101.2(5) . . . . ?
B9A B4A C1A B3A 39.4(5) . . . . ?
B9A B4A C1A C2A -62.8(6) . . . . ?
B9A B4A C1A C3A 151.1(6) . . . . ?
B9A B7A B10A B5A -138.6(5) . . . . ?
B9A B7A B10A B6A -100.9(5) . . . . ?
B9A B7A B10A B8A -37.9(4) . . . . ?
B9A B8A B10A B5A 100.9(5) . . . . ?
B9A B8A B10A B6A 138.5(5) . . . . ?
B9A B8A B10A B7A 37.7(4) . . . . ?
B10A B5A B6A B2A -100.6(5) . . . . ?
B10A B5A B6A B8A -37.9(4) . . . . ?
B10A B5A B6A C2A -135.6(5) . . . . ?
B10A B5A B7A B1A 137.2(5) . . . . ?
B10A B5A B7A B3A 99.8(6) . . . . ?
B10A B5A B7A B9A 36.6(5) . . . . ?
B10A B5A C2A B1A -101.6(5) . . . . ?
B10A B5A C2A B2A 0.8(6) . . . . ?
B10A B5A C2A B6A 38.8(4) . . . . ?
B10A B5A C2A C1A -64.1(6) . . . . ?
B10A B5A C2A C7A 150.3(5) . . . . ?
B10A B6A B8A B2A -137.8(5) . . . . ?
B10A B6A B8A B4A -100.4(5) . . . . ?
B10A B6A B8A B9A -36.9(4) . . . . ?
B10A B6A C2A B1A -0.7(6) . . . . ?
B10A B6A C2A B2A 101.7(5) . . . . ?
B10A B6A C2A B5A -39.0(4) . . . . ?
B10A B6A C2A C1A 64.4(6) . . . . ?
B10A B6A C2A C7A -148.4(5) . . . . ?
B10A B7A B9A B3A 138.1(5) . . . . ?
B10A B7A B9A B4A 101.6(5) . . . . ?
B10A B7A B9A B8A 38.2(4) . . . . ?
B10A B8A B9A B3A -101.7(5) . . . . ?
B10A B8A B9A B4A -138.9(5) . . . . ?
B10A B8A B9A B7A -38.4(5) . . . . ?
C1A B1A B3A B4A -34.4(5) . . . . ?
C1A B1A B3A B7A -136.4(5) . . . . ?
C1A B1A B3A B9A -98.2(5) . . . . ?
C1A B1A B5A B6A -2.0(6) . . . . ?
C1A B1A B5A B7A 99.2(5) . . . . ?
C1A B1A B5A B10A 60.9(5) . . . . ?
C1A B1A B5A C2A -36.6(4) . . . . ?
C1A B1A B7A B3A 37.8(5) . . . . ?
C1A B1A B7A B5A -100.5(5) . . . . ?
C1A B1A B7A B9A -0.2(6) . . . . ?
C1A B1A B7A B10A -62.7(6) . . . . ?
C1A B1A C2A B2A 32.0(4) . . . . ?
C1A B1A C2A B5A 138.8(5) . . . . ?
C1A B1A C2A B6A 100.2(5) . . . . ?
C1A B1A C2A C7A -111.2(5) . . . . ?
C1A B2A B4A B3A 34.8(5) . . . . ?
C1A B2A B4A B8A 135.6(5) . . . . ?
C1A B2A B4A B9A 97.9(5) . . . . ?
C1A B2A B6A B5A 2.1(6) . . . . ?
C1A B2A B6A B8A -99.2(5) . . . . ?
C1A B2A B6A B10A -61.3(5) . . . . ?
C1A B2A B6A C2A 36.5(4) . . . . ?
C1A B2A B8A B4A -38.4(4) . . . . ?
C1A B2A B8A B6A 100.2(5) . . . . ?
C1A B2A B8A B9A -0.5(6) . . . . ?
C1A B2A B8A B10A 62.4(6) . . . . ?
C1A B2A C2A B1A -32.0(4) . . . . ?
C1A B2A C2A B5A -100.5(5) . . . . ?
C1A B2A C2A B6A -138.7(4) . . . . ?
C1A B2A C2A C7A 110.3(5) . . . . ?
C1A B3A B4A B2A -34.9(4) . . . . ?
C1A B3A B4A B8A -97.5(5) . . . . ?
C1A B3A B4A B9A -135.0(5) . . . . ?
C1A B3A B7A B1A -38.1(5) . . . . ?
C1A B3A B7A B5A -0.7(7) . . . . ?
C1A B3A B7A B9A 99.2(5) . . . . ?
C1A B3A B7A B10A 62.2(6) . . . . ?
C1A B3A B9A B4A 39.0(5) . . . . ?
C1A B3A B9A B7A -99.9(5) . . . . ?
C1A B3A B9A B8A 1.7(7) . . . . ?
C1A B3A B9A B10A -62.0(7) . . . . ?
C1A B4A B8A B2A 38.6(4) . . . . ?
C1A B4A B8A B6A 1.1(6) . . . . ?
C1A B4A B8A B9A -99.1(5) . . . . ?
C1A B4A B8A B10A -62.4(6) . . . . ?
C1A B4A B9A B3A -38.9(4) . . . . ?
C1A B4A B9A B7A -2.2(6) . . . . ?
C1A B4A B9A B8A 99.2(5) . . . . ?
C1A B4A B9A B10A 62.2(6) . . . . ?
C1A C2A C7A C8A -98.3(7) . . . . ?
C1A C2A C7A C12A 89.0(7) . . . . ?
C1A C3A C4A C5A 175.9(6) . . . . ?
C2A B1A B3A B4A 3.2(7) . . . . ?
C2A B1A B3A B7A -98.8(5) . . . . ?
C2A B1A B3A B9A -60.6(6) . . . . ?
C2A B1A B3A C1A 37.6(4) . . . . ?
C2A B1A B5A B6A 34.7(4) . . . . ?
C2A B1A B5A B7A 135.8(5) . . . . ?
C2A B1A B5A B10A 97.5(5) . . . . ?
C2A B1A B7A B3A 100.4(5) . . . . ?
C2A B1A B7A B5A -37.9(4) . . . . ?
C2A B1A B7A B9A 62.5(6) . . . . ?
C2A B1A B7A B10A 0.0(7) . . . . ?
C2A B1A C1A B2A -32.3(4) . . . . ?
C2A B1A C1A B3A -137.6(5) . . . . ?
C2A B1A C1A B4A -100.4(5) . . . . ?
C2A B1A C1A C3A 108.4(5) . . . . ?
C2A B2A B4A B3A -2.5(6) . . . . ?
C2A B2A B4A B8A 98.3(5) . . . . ?
C2A B2A B4A B9A 60.6(6) . . . . ?
C2A B2A B4A C1A -37.3(4) . . . . ?
C2A B2A B6A B5A -34.5(4) . . . . ?
C2A B2A B6A B8A -135.7(5) . . . . ?
C2A B2A B6A B10A -97.8(5) . . . . ?
C2A B2A B8A B4A -100.8(5) . . . . ?
C2A B2A B8A B6A 37.8(4) . . . . ?
C2A B2A B8A B9A -62.9(6) . . . . ?
C2A B2A B8A B10A 0.1(6) . . . . ?
C2A B2A C1A B1A 32.2(4) . . . . ?
C2A B2A C1A B3A 100.2(5) . . . . ?
C2A B2A C1A B4A 137.8(5) . . . . ?
C2A B2A C1A C3A -107.5(5) . . . . ?
C2A B5A B6A B2A 35.0(4) . . . . ?
C2A B5A B6A B8A 97.7(5) . . . . ?
C2A B5A B6A B10A 135.6(5) . . . . ?
C2A B5A B7A B1A 38.5(5) . . . . ?
C2A B5A B7A B3A 1.1(7) . . . . ?
C2A B5A B7A B9A -62.1(6) . . . . ?
C2A B5A B7A B10A -98.7(5) . . . . ?
C2A B5A B10A B6A -38.1(4) . . . . ?
C2A B5A B10A B7A 99.8(5) . . . . ?
C2A B5A B10A B8A -0.7(6) . . . . ?
C2A B5A B10A B9A 62.8(6) . . . . ?
C2A B6A B8A B2A -38.8(4) . . . . ?
C2A B6A B8A B4A -1.5(6) . . . . ?
C2A B6A B8A B9A 62.1(6) . . . . ?
C2A B6A B8A B10A 99.0(5) . . . . ?
C2A B6A B10A B5A 38.2(4) . . . . ?
C2A B6A B10A B7A 0.6(6) . . . . ?
C2A B6A B10A B8A -99.8(5) . . . . ?
C2A B6A B10A B9A -62.6(6) . . . . ?
C2A C1A C3A C4A -125.7(6) . . . . ?
C2A C7A C8A C9A -174.7(6) . . . . ?
C2A C7A C12A C11A 174.8(6) . . . . ?
C3A C1A C2A B1A -105.9(6) . . . . ?
C3A C1A C2A B2A 108.9(6) . . . . ?
C3A C1A C2A B5A -144.6(6) . . . . ?
C3A C1A C2A B6A 147.4(5) . . . . ?
C3A C1A C2A C7A 0.3(8) . . . . ?
C3A C4A C5A C6A -174.3(6) . . . . ?
C7A C8A C9A C10A 0.4(10) . . . . ?
C8A C7A C12A C11A 1.9(9) . . . . ?
C8A C9A C10A C11A 0.7(9) . . . . ?
C8A C9A C10A C13A -177.6(6) . . . . ?
C9A C10A C11A C12A -0.5(9) . . . . ?
C10A C11A C12A C7A -0.8(10) . . . . ?
C12A C7A C8A C9A -1.7(9) . . . . ?
C13A C10A C11A C12A 177.8(6) . . . . ?
C14A C15A C16A C17A 178.9(6) . . . . ?
C14A C15A C20A C19A -179.5(6) . . . . ?
C15A C16A C17A C18A 1.1(9) . . . . ?
C16A C15A C20A C19A 1.2(9) . . . . ?
C16A C17A C18A C19A 0.2(9) . . . . ?
C16A C17A C18A N1A 179.3(6) . . . . ?
C17A C18A C19A C20A -0.8(9) . . . . ?
C17A C18A N1A C21A -29.9(9) . . . . ?
C17A C18A N1A C27A 138.4(6) . . . . ?
C18A C19A C20A C15A 0.1(10) . . . . ?
C19A C18A N1A C21A 149.2(6) . . . . ?
C19A C18A N1A C27A -42.5(9) . . . . ?
C20A C15A C16A C17A -1.8(9) . . . . ?
C21A C22A C23A C24A 0.4(11) . . . . ?
C22A C21A C26A C25A 0.1(9) . . . . ?
C22A C21A N1A C18A 121.9(6) . . . . ?
C22A C21A N1A C27A -46.3(9) . . . . ?
C22A C23A C24A C25A -1.0(10) . . . . ?
C23A C24A C25A C26A 1.0(10) . . . . ?
C24A C25A C26A C21A -0.6(10) . . . . ?
C26A C21A C22A C23A 0.0(9) . . . . ?
C26A C21A N1A C18A -54.6(8) . . . . ?
C26A C21A N1A C27A 137.3(6) . . . . ?
C27A C28A C29A C30A 1.3(14) . . . . ?
C28A C27A C32A C31A 0.8(10) . . . . ?
C28A C27A N1A C18A 148.8(7) . . . . ?
C28A C27A N1A C21A -43.3(10) . . . . ?
C28A C29A C30A C31A 1.0(13) . . . . ?
C29A C30A C31A C32A -2.4(11) . . . . ?
C30A C31A C32A C27A 1.5(10) . . . . ?
C32A C27A C28A C29A -2.2(12) . . . . ?
C32A C27A N1A C18A -31.2(9) . . . . ?
C32A C27A N1A C21A 136.7(6) . . . . ?
N1A C18A C19A C20A -179.9(6) . . . . ?
N1A C21A C22A C23A -176.5(6) . . . . ?
N1A C21A C26A C25A 176.6(6) . . . . ?
N1A C27A C28A C29A 177.8(7) . . . . ?
N1A C27A C32A C31A -179.2(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9779(10)
2 0.0221(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_GM483
_database_code_depnum_ccdc_archive 'CCDC 1935870'
loop_
_audit_author_name
_audit_author_address
'Graeme Moxey'
;Australian National Univeristy
Australia
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 B10 N'
_chemical_formula_sum            'C28 H29 B10 N'
_chemical_formula_weight         487.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H29 B10 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1826(2)
_cell_length_b                   7.76362(13)
_cell_length_c                   31.4490(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.4343(16)
_cell_angle_gamma                90
_cell_volume                     2707.38(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15591
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.2030
_cell_measurement_theta_min      2.8160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            29135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.987
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   50.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega   49.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   56.00   92.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega   66.00   92.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   92.00  121.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   77.00  103.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -83.0000   21.1189 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   96.00  136.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -81.0000   55.6040 40

#__ type_ start__ end____ width___ exp.time_
  8 omega   97.00  128.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
  9 omega   93.00  119.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -118.0000   89.4086 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   88.00  114.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   74.00  100.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   65.00   91.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   59.00   89.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   89.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 15 omega   53.00  101.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
 16 omega   89.00  115.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   91.00  116.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   98.00  125.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega  117.00  145.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 20 omega  147.00  178.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 21 omega  147.00  172.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega  103.00  128.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   93.00  119.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   92.00  142.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
 25 omega  129.00  172.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
 26 omega  113.00  172.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 27 omega  143.00  169.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega  120.00  174.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 29 omega  118.00  144.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   91.00  117.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   91.00  117.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   91.00  166.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
 33 omega   92.00  137.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
 34 omega   92.00  160.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
 35 omega   75.00  115.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 36 omega   50.00  107.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
 37 omega   47.00   73.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   62.00  104.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 39 omega   38.00   75.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 40 omega   40.00   66.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   40.00   65.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 42 omega   40.00   66.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   45.00   72.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 44 omega   38.00   63.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 45 omega   42.00   94.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 46 omega   53.00   78.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 47 omega   54.00   80.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -118.0000   89.4086 26

#__ type_ start__ end____ width___ exp.time_
 48 omega   46.00  106.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 49 omega   46.00  105.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
 50 omega   47.00   98.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 51 omega   43.00  107.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
 52 omega   44.00   69.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -81.0000   55.6040 25

#__ type_ start__ end____ width___ exp.time_
 53 omega   40.00   67.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 54 omega   59.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 55 omega   58.00   88.00   1.0000   11.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 56 omega  -32.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000   60.0000 87

#__ type_ start__ end____ width___ exp.time_
 57 omega   33.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -77.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 58 omega   43.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 59 omega   31.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 60 omega   41.00   87.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 61 omega  -25.00   52.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -77.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
 62 omega  -31.00   51.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000    0.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1036752000
_diffrn_orient_matrix_UB_12      -0.0588924000
_diffrn_orient_matrix_UB_13      0.0339540000
_diffrn_orient_matrix_UB_21      0.0355526000
_diffrn_orient_matrix_UB_22      -0.1384083000
_diffrn_orient_matrix_UB_23      -0.0311237000
_diffrn_orient_matrix_UB_31      0.0853133000
_diffrn_orient_matrix_UB_32      0.1294547000
_diffrn_orient_matrix_UB_33      -0.0178842000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27555
_reflns_number_total             29135
_reflns_odcompleteness_completeness 96.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         29135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.1205
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+17.5265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3268
_refine_ls_wR_factor_ref         0.3276
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.628(5) 0.372(5)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5A), C7(H7A), C8(H8A), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
3.b 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), C1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Methods'
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2512(8) 0.1403(10) 0.5985(2) 0.0268(16) Uani 1 1 d . . . . .
H1 H 0.2406 0.2724 0.6100 0.032 Uiso 1 1 calc R . . . .
B2 B 0.3524(7) -0.0844(10) 0.5388(2) 0.0257(16) Uani 1 1 d . . . . .
H2 H 0.4068 -0.0960 0.5122 0.031 Uiso 1 1 calc R . . . .
B3 B 0.3468(8) -0.0132(10) 0.6285(2) 0.0286(17) Uani 1 1 d . . . . .
H3 H 0.3978 0.0191 0.6597 0.034 Uiso 1 1 calc R . . . .
B4 B 0.4092(8) -0.1509(10) 0.5913(3) 0.0280(17) Uani 1 1 d . . . . .
H4 H 0.5001 -0.2062 0.5986 0.034 Uiso 1 1 calc R . . . .
B5 B 0.1310(7) 0.0284(10) 0.5680(2) 0.0245(15) Uani 1 1 d . . . . .
H5 H 0.0415 0.0875 0.5600 0.029 Uiso 1 1 calc R . . . .
B6 B 0.1931(7) -0.1101(9) 0.5311(2) 0.0235(15) Uani 1 1 d . . . . .
H6 H 0.1438 -0.1400 0.4994 0.028 Uiso 1 1 calc R . . . .
B7 B 0.1874(8) -0.0398(10) 0.6210(3) 0.0271(17) Uani 1 1 d . . . . .
H7 H 0.1342 -0.0259 0.6478 0.033 Uiso 1 1 calc R . . . .
B8 B 0.2868(7) -0.2651(9) 0.5614(2) 0.0251(16) Uani 1 1 d . . . . .
H8 H 0.2975 -0.3968 0.5496 0.030 Uiso 1 1 calc R . . . .
B9 B 0.2831(7) -0.2203(10) 0.6165(2) 0.0262(16) Uani 1 1 d . . . . .
H9 H 0.2917 -0.3243 0.6405 0.031 Uiso 1 1 calc R . . . .
B10 B 0.1500(8) -0.1944(11) 0.5798(3) 0.0291(17) Uani 1 1 d . . . . .
H10 H 0.0721 -0.2807 0.5799 0.035 Uiso 1 1 calc R . . . .
C1 C 0.3782(6) 0.0597(9) 0.5803(2) 0.0259(14) Uani 1 1 d . . . . .
H1A H 0.4550 0.1483 0.5803 0.031 Uiso 1 1 calc R . . . .
C2 C 0.2566(6) 0.0867(8) 0.5450(2) 0.0199(13) Uani 1 1 d . . . . .
C3 C 0.2578(6) 0.2322(8) 0.5137(2) 0.0223(13) Uani 1 1 d . . . . .
C4 C 0.3655(6) 0.2826(9) 0.4991(2) 0.0268(15) Uani 1 1 d . . . . .
H4A H 0.4366 0.2244 0.5087 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3677(6) 0.4178(9) 0.4706(2) 0.0268(15) Uani 1 1 d . . . . .
H5A H 0.4398 0.4487 0.4609 0.032 Uiso 1 1 calc R . . . .
C6 C 0.2618(6) 0.5082(8) 0.4563(2) 0.0229(13) Uani 1 1 d . . . . .
C7 C 0.1545(6) 0.4553(8) 0.4696(2) 0.0247(14) Uani 1 1 d . . . . .
H7A H 0.0833 0.5127 0.4596 0.030 Uiso 1 1 calc R . . . .
C8 C 0.1514(6) 0.3173(8) 0.4978(2) 0.0225(13) Uani 1 1 d . . . . .
H8A H 0.0783 0.2817 0.5060 0.027 Uiso 1 1 calc R . . . .
C9 C 0.2655(6) 0.6562(9) 0.4290(2) 0.0256(14) Uani 1 1 d . . . . .
C10 C 0.2656(6) 0.7846(9) 0.4077(2) 0.0238(14) Uani 1 1 d . . . . .
C11 C 0.2556(6) 0.9397(8) 0.3825(2) 0.0222(13) Uani 1 1 d . . . . .
C12 C 0.3164(6) 0.9605(8) 0.3473(2) 0.0235(13) Uani 1 1 d . . . . .
H12 H 0.3686 0.8746 0.3404 0.028 Uiso 1 1 calc R . . . .
C13 C 0.3008(6) 1.1075(8) 0.3219(2) 0.0222(13) Uani 1 1 d . . . . .
H13 H 0.3424 1.1190 0.2983 0.027 Uiso 1 1 calc R . . . .
C14 C 0.2234(6) 1.2370(8) 0.3317(2) 0.0221(13) Uani 1 1 d . . . . .
C15 C 0.1630(7) 1.2186(9) 0.3677(2) 0.0276(15) Uani 1 1 d . . . . .
H15 H 0.1123 1.3056 0.3749 0.033 Uiso 1 1 calc R . . . .
C16 C 0.1784(7) 1.0715(9) 0.3923(2) 0.0291(15) Uani 1 1 d . . . . .
H16 H 0.1368 1.0598 0.4159 0.035 Uiso 1 1 calc R . . . .
C17 C 0.3088(6) 1.4773(8) 0.2947(2) 0.0201(13) Uani 1 1 d . . . . .
C18 C 0.4160(6) 1.4840(9) 0.3221(2) 0.0252(14) Uani 1 1 d . . . . .
H18 H 0.4233 1.4243 0.3479 0.030 Uiso 1 1 calc R . . . .
C19 C 0.5129(6) 1.5798(8) 0.3112(2) 0.0276(15) Uani 1 1 d . . . . .
H19 H 0.5852 1.5818 0.3295 0.033 Uiso 1 1 calc R . . . .
C20 C 0.5016(6) 1.6722(9) 0.2731(2) 0.0267(15) Uani 1 1 d . . . . .
H20 H 0.5651 1.7397 0.2661 0.032 Uiso 1 1 calc R . . . .
C21 C 0.3954(7) 1.6626(9) 0.2457(2) 0.0279(15) Uani 1 1 d . . . . .
H21 H 0.3881 1.7225 0.2198 0.033 Uiso 1 1 calc R . . . .
C22 C 0.2991(6) 1.5654(9) 0.2558(2) 0.0251(14) Uani 1 1 d . . . . .
H22 H 0.2283 1.5590 0.2367 0.030 Uiso 1 1 calc R . . . .
C23 C 0.0927(6) 1.4709(9) 0.3023(2) 0.0233(14) Uani 1 1 d . . . . .
C24 C 0.0875(7) 1.6472(10) 0.3108(2) 0.0317(16) Uani 1 1 d . . . . .
H24 H 0.1582 1.7088 0.3188 0.038 Uiso 1 1 calc R . . . .
C25 C -0.0231(8) 1.7300(11) 0.3075(3) 0.0415(19) Uani 1 1 d . . . . .
H25 H -0.0261 1.8477 0.3127 0.050 Uiso 1 1 calc R . . . .
C26 C -0.1286(7) 1.6394(11) 0.2964(3) 0.044(2) Uani 1 1 d . . . . .
H26 H -0.2028 1.6947 0.2947 0.052 Uiso 1 1 calc R . . . .
C27 C -0.1225(8) 1.4696(12) 0.2879(3) 0.044(2) Uani 1 1 d . . . . .
H27 H -0.1937 1.4091 0.2801 0.053 Uiso 1 1 calc R . . . .
C28 C -0.0134(7) 1.3818(10) 0.2906(3) 0.0347(17) Uani 1 1 d . . . . .
H28 H -0.0119 1.2646 0.2845 0.042 Uiso 1 1 calc R . . . .
N1 N 0.2069(5) 1.3860(7) 0.30584(18) 0.0239(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1 1.1000 . ?
B1 B3 1.786(12) . ?
B1 B5 1.774(11) . ?
B1 B7 1.759(10) . ?
B1 C1 1.716(10) . ?
B1 C2 1.739(9) . ?
B2 H2 1.1000 . ?
B2 B4 1.767(11) . ?
B2 B6 1.778(11) . ?
B2 B8 1.773(10) . ?
B2 C1 1.715(10) . ?
B2 C2 1.733(9) . ?
B3 H3 1.1000 . ?
B3 B4 1.791(11) . ?
B3 B7 1.779(12) . ?
B3 B9 1.779(11) . ?
B3 C1 1.697(10) . ?
B4 H4 1.1000 . ?
B4 B8 1.792(11) . ?
B4 B9 1.789(11) . ?
B4 C1 1.698(10) . ?
B5 H5 1.1000 . ?
B5 B6 1.786(10) . ?
B5 B7 1.783(11) . ?
B5 B10 1.776(11) . ?
B5 C2 1.722(9) . ?
B6 H6 1.1000 . ?
B6 B8 1.786(11) . ?
B6 B10 1.787(10) . ?
B6 C2 1.717(9) . ?
B7 H7 1.1000 . ?
B7 B9 1.779(11) . ?
B7 B10 1.775(11) . ?
B8 H8 1.1000 . ?
B8 B9 1.775(10) . ?
B8 B10 1.790(12) . ?
B9 H9 1.1000 . ?
B9 B10 1.773(11) . ?
B10 H10 1.1000 . ?
C1 H1A 1.1000 . ?
C1 C2 1.653(9) . ?
C2 C3 1.500(9) . ?
C3 C4 1.399(10) . ?
C3 C8 1.396(10) . ?
C4 H4A 0.9300 . ?
C4 C5 1.382(10) . ?
C5 H5A 0.9300 . ?
C5 C6 1.400(10) . ?
C6 C7 1.384(10) . ?
C6 C9 1.439(9) . ?
C7 H7A 0.9300 . ?
C7 C8 1.393(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.201(10) . ?
C10 C11 1.437(9) . ?
C11 C12 1.381(10) . ?
C11 C16 1.400(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(10) . ?
C14 C15 1.396(9) . ?
C14 N1 1.413(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(10) . ?
C17 C22 1.395(9) . ?
C17 N1 1.424(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(10) . ?
C23 C28 1.382(11) . ?
C23 N1 1.429(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.348(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(12) . ?
C28 H28 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
B3 B1 H1 122.0 . . ?
B5 B1 H1 121.9 . . ?
B5 B1 B3 108.6(5) . . ?
B7 B1 H1 122.7 . . ?
B7 B1 B3 60.2(5) . . ?
B7 B1 B5 60.6(4) . . ?
C1 B1 H1 125.4 . . ?
C1 B1 B3 57.9(4) . . ?
C1 B1 B5 104.1(5) . . ?
C1 B1 B7 103.9(5) . . ?
C1 B1 C2 57.1(4) . . ?
C2 B1 H1 124.2 . . ?
C2 B1 B3 104.9(5) . . ?
C2 B1 B5 58.7(4) . . ?
C2 B1 B7 105.4(5) . . ?
B4 B2 H2 121.3 . . ?
B4 B2 B6 109.0(5) . . ?
B4 B2 B8 60.8(4) . . ?
B6 B2 H2 122.0 . . ?
B8 B2 H2 122.5 . . ?
B8 B2 B6 60.4(4) . . ?
C1 B2 H2 125.2 . . ?
C1 B2 B4 58.4(4) . . ?
C1 B2 B6 104.1(5) . . ?
C1 B2 B8 104.4(5) . . ?
C1 B2 C2 57.3(4) . . ?
C2 B2 H2 124.0 . . ?
C2 B2 B4 105.7(5) . . ?
C2 B2 B6 58.6(4) . . ?
C2 B2 B8 105.5(5) . . ?
B1 B3 H3 121.7 . . ?
B1 B3 B4 108.1(5) . . ?
B4 B3 H3 121.2 . . ?
B7 B3 B1 59.1(5) . . ?
B7 B3 H3 122.7 . . ?
B7 B3 B4 108.2(6) . . ?
B7 B3 B9 60.0(5) . . ?
B9 B3 B1 107.2(6) . . ?
B9 B3 H3 122.8 . . ?
B9 B3 B4 60.1(4) . . ?
C1 B3 B1 59.0(4) . . ?
C1 B3 H3 125.4 . . ?
C1 B3 B4 58.2(4) . . ?
C1 B3 B7 103.9(6) . . ?
C1 B3 B9 103.7(5) . . ?
B2 B4 B3 108.2(6) . . ?
B2 B4 H4 121.3 . . ?
B2 B4 B8 59.8(4) . . ?
B2 B4 B9 107.1(6) . . ?
B3 B4 H4 121.6 . . ?
B3 B4 B8 107.6(6) . . ?
B8 B4 H4 122.7 . . ?
B9 B4 B3 59.6(4) . . ?
B9 B4 H4 123.4 . . ?
B9 B4 B8 59.4(4) . . ?
C1 B4 B2 59.3(4) . . ?
C1 B4 B3 58.1(4) . . ?
C1 B4 H4 125.2 . . ?
C1 B4 B8 104.3(5) . . ?
C1 B4 B9 103.2(6) . . ?
B1 B5 H5 121.5 . . ?
B1 B5 B6 108.3(5) . . ?
B1 B5 B7 59.3(4) . . ?
B1 B5 B10 107.6(5) . . ?
B6 B5 H5 121.4 . . ?
B7 B5 H5 122.7 . . ?
B7 B5 B6 107.9(5) . . ?
B10 B5 H5 122.4 . . ?
B10 B5 B6 60.2(4) . . ?
B10 B5 B7 59.8(4) . . ?
C2 B5 B1 59.7(4) . . ?
C2 B5 H5 124.1 . . ?
C2 B5 B6 58.6(4) . . ?
C2 B5 B7 105.1(5) . . ?
C2 B5 B10 105.2(5) . . ?
B2 B6 B5 108.2(5) . . ?
B2 B6 H6 121.5 . . ?
B2 B6 B8 59.7(4) . . ?
B2 B6 B10 107.6(5) . . ?
B5 B6 H6 121.6 . . ?
B5 B6 B10 59.6(4) . . ?
B8 B6 B5 108.1(5) . . ?
B8 B6 H6 122.1 . . ?
B8 B6 B10 60.1(4) . . ?
B10 B6 H6 122.7 . . ?
C2 B6 B2 59.4(4) . . ?
C2 B6 B5 58.8(4) . . ?
C2 B6 H6 124.1 . . ?
C2 B6 B8 105.6(5) . . ?
C2 B6 B10 104.9(5) . . ?
B1 B7 B3 60.7(5) . . ?
B1 B7 B5 60.1(4) . . ?
B1 B7 H7 121.3 . . ?
B1 B7 B9 108.4(5) . . ?
B1 B7 B10 108.3(5) . . ?
B3 B7 B5 108.5(5) . . ?
B3 B7 H7 121.3 . . ?
B3 B7 B9 60.0(4) . . ?
B5 B7 H7 121.8 . . ?
B9 B7 B5 107.7(5) . . ?
B9 B7 H7 121.9 . . ?
B10 B7 B3 108.2(6) . . ?
B10 B7 B5 59.9(5) . . ?
B10 B7 H7 121.7 . . ?
B10 B7 B9 59.8(5) . . ?
B2 B8 B4 59.4(4) . . ?
B2 B8 B6 59.9(4) . . ?
B2 B8 H8 122.1 . . ?
B2 B8 B9 107.4(5) . . ?
B2 B8 B10 107.6(5) . . ?
B4 B8 H8 121.9 . . ?
B6 B8 B4 107.6(5) . . ?
B6 B8 H8 121.9 . . ?
B6 B8 B10 59.9(4) . . ?
B9 B8 B4 60.2(4) . . ?
B9 B8 B6 107.6(5) . . ?
B9 B8 H8 122.0 . . ?
B9 B8 B10 59.6(4) . . ?
B10 B8 B4 107.8(5) . . ?
B10 B8 H8 121.9 . . ?
B3 B9 B4 60.3(4) . . ?
B3 B9 B7 60.0(5) . . ?
B3 B9 H9 121.4 . . ?
B4 B9 H9 121.4 . . ?
B7 B9 B4 108.3(5) . . ?
B7 B9 H9 121.7 . . ?
B8 B9 B3 108.9(5) . . ?
B8 B9 B4 60.4(4) . . ?
B8 B9 B7 108.7(5) . . ?
B8 B9 H9 121.0 . . ?
B10 B9 B3 108.3(6) . . ?
B10 B9 B4 108.7(5) . . ?
B10 B9 B7 59.9(5) . . ?
B10 B9 B8 60.6(5) . . ?
B10 B9 H9 121.4 . . ?
B5 B10 B6 60.2(4) . . ?
B5 B10 B8 108.4(5) . . ?
B5 B10 H10 121.3 . . ?
B6 B10 B8 59.9(4) . . ?
B6 B10 H10 121.8 . . ?
B7 B10 B5 60.3(4) . . ?
B7 B10 B6 108.2(5) . . ?
B7 B10 B8 108.2(6) . . ?
B7 B10 H10 121.4 . . ?
B8 B10 H10 121.7 . . ?
B9 B10 B5 108.3(6) . . ?
B9 B10 B6 107.6(6) . . ?
B9 B10 B7 60.2(5) . . ?
B9 B10 B8 59.7(4) . . ?
B9 B10 H10 121.8 . . ?
B1 C1 H1A 116.9 . . ?
B2 C1 B1 115.2(5) . . ?
B2 C1 H1A 117.6 . . ?
B3 C1 B1 63.1(5) . . ?
B3 C1 B2 115.3(5) . . ?
B3 C1 B4 63.7(4) . . ?
B3 C1 H1A 117.4 . . ?
B4 C1 B1 116.0(5) . . ?
B4 C1 B2 62.4(4) . . ?
B4 C1 H1A 117.6 . . ?
C2 C1 B1 62.1(4) . . ?
C2 C1 B2 61.9(4) . . ?
C2 C1 B3 113.2(5) . . ?
C2 C1 B4 112.8(5) . . ?
C2 C1 H1A 119.7 . . ?
B2 C2 B1 113.1(5) . . ?
B5 C2 B1 61.7(4) . . ?
B5 C2 B2 113.3(5) . . ?
B6 C2 B1 113.2(5) . . ?
B6 C2 B2 62.0(4) . . ?
B6 C2 B5 62.6(4) . . ?
C1 C2 B1 60.7(4) . . ?
C1 C2 B2 60.8(4) . . ?
C1 C2 B5 109.3(5) . . ?
C1 C2 B6 109.6(5) . . ?
C3 C2 B1 117.3(5) . . ?
C3 C2 B2 116.4(5) . . ?
C3 C2 B5 123.4(6) . . ?
C3 C2 B6 122.8(5) . . ?
C3 C2 C1 117.3(5) . . ?
C4 C3 C2 120.5(6) . . ?
C8 C3 C2 120.8(6) . . ?
C8 C3 C4 118.7(6) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 H5A 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C9 120.3(6) . . ?
C7 C6 C5 119.0(6) . . ?
C7 C6 C9 120.7(6) . . ?
C6 C7 H7A 119.5 . . ?
C6 C7 C8 120.9(6) . . ?
C8 C7 H7A 119.5 . . ?
C3 C8 H8A 119.9 . . ?
C7 C8 C3 120.1(6) . . ?
C7 C8 H8A 119.9 . . ?
C10 C9 C6 176.5(7) . . ?
C9 C10 C11 175.4(7) . . ?
C12 C11 C10 121.9(6) . . ?
C12 C11 C16 118.3(6) . . ?
C16 C11 C10 119.7(6) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(6) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 119.2(6) . . ?
C13 C14 N1 120.2(6) . . ?
C15 C14 N1 120.6(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.1(6) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 119.4(6) . . ?
C18 C17 N1 121.5(6) . . ?
C22 C17 N1 119.1(6) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(6) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(6) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 H22 120.2 . . ?
C21 C22 C17 119.6(7) . . ?
C21 C22 H22 120.2 . . ?
C24 C23 N1 119.7(6) . . ?
C28 C23 C24 119.1(7) . . ?
C28 C23 N1 121.2(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(7) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(7) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(7) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.3(8) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C27 119.1(7) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C14 N1 C17 120.0(6) . . ?
C14 N1 C23 118.1(5) . . ?
C17 N1 C23 119.2(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
B1 B3 B4 B2 -0.3(8) . . . . ?
B1 B3 B4 B8 -63.4(7) . . . . ?
B1 B3 B4 B9 -99.9(6) . . . . ?
B1 B3 B4 C1 32.8(5) . . . . ?
B1 B3 B7 B5 37.7(5) . . . . ?
B1 B3 B7 B9 138.0(5) . . . . ?
B1 B3 B7 B10 101.2(6) . . . . ?
B1 B3 B9 B4 101.4(6) . . . . ?
B1 B3 B9 B7 -37.0(5) . . . . ?
B1 B3 B9 B8 64.2(7) . . . . ?
B1 B3 B9 B10 -0.1(7) . . . . ?
B1 B3 C1 B2 -106.8(6) . . . . ?
B1 B3 C1 B4 -143.1(6) . . . . ?
B1 B3 C1 C2 -38.1(5) . . . . ?
B1 B5 B6 B2 0.1(7) . . . . ?
B1 B5 B6 B8 63.2(7) . . . . ?
B1 B5 B6 B10 100.2(6) . . . . ?
B1 B5 B6 C2 -34.4(5) . . . . ?
B1 B5 B7 B3 -38.0(5) . . . . ?
B1 B5 B7 B9 -101.4(6) . . . . ?
B1 B5 B7 B10 -138.8(6) . . . . ?
B1 B5 B10 B6 -101.4(6) . . . . ?
B1 B5 B10 B7 36.5(5) . . . . ?
B1 B5 B10 B8 -64.5(7) . . . . ?
B1 B5 B10 B9 -1.2(7) . . . . ?
B1 B5 C2 B2 104.6(6) . . . . ?
B1 B5 C2 B6 141.6(5) . . . . ?
B1 B5 C2 C1 39.0(5) . . . . ?
B1 B5 C2 C3 -105.6(7) . . . . ?
B1 B7 B9 B3 38.0(5) . . . . ?
B1 B7 B9 B4 0.5(8) . . . . ?
B1 B7 B9 B8 -63.5(7) . . . . ?
B1 B7 B9 B10 -100.9(6) . . . . ?
B1 B7 B10 B5 -37.0(5) . . . . ?
B1 B7 B10 B6 0.8(8) . . . . ?
B1 B7 B10 B8 64.2(7) . . . . ?
B1 B7 B10 B9 101.1(6) . . . . ?
B1 C1 C2 B2 -145.9(5) . . . . ?
B1 C1 C2 B5 -39.4(5) . . . . ?
B1 C1 C2 B6 -106.2(5) . . . . ?
B1 C1 C2 C3 107.6(6) . . . . ?
B1 C2 C3 C4 101.8(7) . . . . ?
B1 C2 C3 C8 -79.8(8) . . . . ?
B2 B4 B8 B6 -37.1(5) . . . . ?
B2 B4 B8 B9 -137.7(6) . . . . ?
B2 B4 B8 B10 -100.3(6) . . . . ?
B2 B4 B9 B3 -101.4(6) . . . . ?
B2 B4 B9 B7 -64.1(7) . . . . ?
B2 B4 B9 B8 37.5(5) . . . . ?
B2 B4 B9 B10 -0.5(7) . . . . ?
B2 B4 C1 B1 106.2(6) . . . . ?
B2 B4 C1 B3 142.9(6) . . . . ?
B2 B4 C1 C2 37.3(5) . . . . ?
B2 B6 B8 B4 36.9(5) . . . . ?
B2 B6 B8 B9 100.4(6) . . . . ?
B2 B6 B8 B10 137.6(6) . . . . ?
B2 B6 B10 B5 101.2(6) . . . . ?
B2 B6 B10 B7 63.3(7) . . . . ?
B2 B6 B10 B8 -37.6(5) . . . . ?
B2 B6 B10 B9 -0.3(7) . . . . ?
B2 B6 C2 B1 -104.8(6) . . . . ?
B2 B6 C2 B5 -141.3(5) . . . . ?
B2 B6 C2 C1 -39.1(5) . . . . ?
B2 B6 C2 C3 104.9(7) . . . . ?
B2 B8 B9 B3 -0.3(8) . . . . ?
B2 B8 B9 B4 -37.4(5) . . . . ?
B2 B8 B9 B7 63.5(7) . . . . ?
B2 B8 B9 B10 100.6(6) . . . . ?
B2 B8 B10 B5 0.7(7) . . . . ?
B2 B8 B10 B6 37.7(5) . . . . ?
B2 B8 B10 B7 -63.2(7) . . . . ?
B2 B8 B10 B9 -100.3(6) . . . . ?
B2 C1 C2 B1 145.9(5) . . . . ?
B2 C1 C2 B5 106.5(6) . . . . ?
B2 C1 C2 B6 39.7(5) . . . . ?
B2 C1 C2 C3 -106.5(6) . . . . ?
B2 C2 C3 C4 -36.6(9) . . . . ?
B2 C2 C3 C8 141.8(6) . . . . ?
B3 B1 B5 B6 -62.5(7) . . . . ?
B3 B1 B5 B7 37.8(5) . . . . ?
B3 B1 B5 B10 1.1(7) . . . . ?
B3 B1 B5 C2 -96.5(6) . . . . ?
B3 B1 B7 B5 -138.0(6) . . . . ?
B3 B1 B7 B9 -37.7(5) . . . . ?
B3 B1 B7 B10 -101.1(6) . . . . ?
B3 B1 C1 B2 106.9(6) . . . . ?
B3 B1 C1 B4 36.8(6) . . . . ?
B3 B1 C1 C2 140.1(5) . . . . ?
B3 B1 C2 B2 -2.1(7) . . . . ?
B3 B1 C2 B5 102.9(6) . . . . ?
B3 B1 C2 B6 66.0(7) . . . . ?
B3 B1 C2 C1 -34.2(5) . . . . ?
B3 B1 C2 C3 -141.9(6) . . . . ?
B3 B4 B8 B2 101.2(6) . . . . ?
B3 B4 B8 B6 64.1(7) . . . . ?
B3 B4 B8 B9 -36.5(5) . . . . ?
B3 B4 B8 B10 0.8(7) . . . . ?
B3 B4 B9 B7 37.3(5) . . . . ?
B3 B4 B9 B8 138.9(6) . . . . ?
B3 B4 B9 B10 100.9(6) . . . . ?
B3 B4 C1 B1 -36.6(6) . . . . ?
B3 B4 C1 B2 -142.9(6) . . . . ?
B3 B4 C1 C2 -105.6(6) . . . . ?
B3 B7 B9 B4 -37.4(5) . . . . ?
B3 B7 B9 B8 -101.5(6) . . . . ?
B3 B7 B9 B10 -138.9(6) . . . . ?
B3 B7 B10 B5 -101.2(6) . . . . ?
B3 B7 B10 B6 -63.5(7) . . . . ?
B3 B7 B10 B8 0.0(7) . . . . ?
B3 B7 B10 B9 36.8(5) . . . . ?
B3 B9 B10 B5 0.8(7) . . . . ?
B3 B9 B10 B6 64.4(7) . . . . ?
B3 B9 B10 B7 -36.9(5) . . . . ?
B3 B9 B10 B8 101.8(6) . . . . ?
B3 C1 C2 B1 38.5(5) . . . . ?
B3 C1 C2 B2 -107.4(6) . . . . ?
B3 C1 C2 B5 -0.9(7) . . . . ?
B3 C1 C2 B6 -67.7(7) . . . . ?
B3 C1 C2 C3 146.1(6) . . . . ?
B4 B2 B6 B5 62.9(7) . . . . ?
B4 B2 B6 B8 -37.8(5) . . . . ?
B4 B2 B6 B10 0.0(7) . . . . ?
B4 B2 B6 C2 97.2(6) . . . . ?
B4 B2 B8 B6 138.4(6) . . . . ?
B4 B2 B8 B9 37.8(5) . . . . ?
B4 B2 B8 B10 100.6(6) . . . . ?
B4 B2 C1 B1 -107.5(6) . . . . ?
B4 B2 C1 B3 -36.8(6) . . . . ?
B4 B2 C1 C2 -140.7(6) . . . . ?
B4 B2 C2 B1 1.9(7) . . . . ?
B4 B2 C2 B5 -65.8(7) . . . . ?
B4 B2 C2 B6 -103.0(6) . . . . ?
B4 B2 C2 C1 34.0(5) . . . . ?
B4 B2 C2 C3 142.1(6) . . . . ?
B4 B3 B7 B1 -100.6(6) . . . . ?
B4 B3 B7 B5 -62.9(7) . . . . ?
B4 B3 B7 B9 37.3(5) . . . . ?
B4 B3 B7 B10 0.6(7) . . . . ?
B4 B3 B9 B7 -138.4(6) . . . . ?
B4 B3 B9 B8 -37.2(5) . . . . ?
B4 B3 B9 B10 -101.5(6) . . . . ?
B4 B3 C1 B1 143.1(6) . . . . ?
B4 B3 C1 B2 36.3(6) . . . . ?
B4 B3 C1 C2 105.0(6) . . . . ?
B4 B8 B9 B3 37.1(5) . . . . ?
B4 B8 B9 B7 100.9(6) . . . . ?
B4 B8 B9 B10 138.0(6) . . . . ?
B4 B8 B10 B5 63.4(7) . . . . ?
B4 B8 B10 B6 100.4(6) . . . . ?
B4 B8 B10 B7 -0.5(7) . . . . ?
B4 B8 B10 B9 -37.6(5) . . . . ?
B4 B9 B10 B5 -63.1(7) . . . . ?
B4 B9 B10 B6 0.5(8) . . . . ?
B4 B9 B10 B7 -100.8(6) . . . . ?
B4 B9 B10 B8 37.9(5) . . . . ?
B4 C1 C2 B1 108.4(6) . . . . ?
B4 C1 C2 B2 -37.5(5) . . . . ?
B4 C1 C2 B5 69.1(7) . . . . ?
B4 C1 C2 B6 2.2(7) . . . . ?
B4 C1 C2 C3 -144.0(6) . . . . ?
B5 B1 B3 B4 62.8(7) . . . . ?
B5 B1 B3 B7 -38.0(5) . . . . ?
B5 B1 B3 B9 -0.6(7) . . . . ?
B5 B1 B3 C1 95.3(6) . . . . ?
B5 B1 B7 B3 138.0(6) . . . . ?
B5 B1 B7 B9 100.3(6) . . . . ?
B5 B1 B7 B10 36.9(5) . . . . ?
B5 B1 C1 B2 3.7(7) . . . . ?
B5 B1 C1 B3 -103.3(6) . . . . ?
B5 B1 C1 B4 -66.4(7) . . . . ?
B5 B1 C1 C2 36.8(5) . . . . ?
B5 B1 C2 B2 -105.0(6) . . . . ?
B5 B1 C2 B6 -36.9(5) . . . . ?
B5 B1 C2 C1 -137.1(5) . . . . ?
B5 B1 C2 C3 115.2(6) . . . . ?
B5 B6 B8 B2 -100.9(6) . . . . ?
B5 B6 B8 B4 -64.0(7) . . . . ?
B5 B6 B8 B9 -0.5(7) . . . . ?
B5 B6 B8 B10 36.7(5) . . . . ?
B5 B6 B10 B7 -37.8(5) . . . . ?
B5 B6 B10 B8 -138.8(6) . . . . ?
B5 B6 B10 B9 -101.4(6) . . . . ?
B5 B6 C2 B1 36.5(5) . . . . ?
B5 B6 C2 B2 141.3(5) . . . . ?
B5 B6 C2 C1 102.2(5) . . . . ?
B5 B6 C2 C3 -113.8(7) . . . . ?
B5 B7 B9 B3 101.5(6) . . . . ?
B5 B7 B9 B4 64.1(7) . . . . ?
B5 B7 B9 B8 0.0(7) . . . . ?
B5 B7 B9 B10 -37.3(5) . . . . ?
B5 B7 B10 B6 37.8(5) . . . . ?
B5 B7 B10 B8 101.2(6) . . . . ?
B5 B7 B10 B9 138.1(6) . . . . ?
B5 C2 C3 C4 174.4(6) . . . . ?
B5 C2 C3 C8 -7.2(9) . . . . ?
B6 B2 B4 B3 -62.5(7) . . . . ?
B6 B2 B4 B8 37.7(5) . . . . ?
B6 B2 B4 B9 0.3(7) . . . . ?
B6 B2 B4 C1 -95.2(6) . . . . ?
B6 B2 B8 B4 -138.4(6) . . . . ?
B6 B2 B8 B9 -100.6(6) . . . . ?
B6 B2 B8 B10 -37.7(5) . . . . ?
B6 B2 C1 B1 -3.6(7) . . . . ?
B6 B2 C1 B3 67.1(7) . . . . ?
B6 B2 C1 B4 103.9(6) . . . . ?
B6 B2 C1 C2 -36.8(5) . . . . ?
B6 B2 C2 B1 105.0(6) . . . . ?
B6 B2 C2 B5 37.2(5) . . . . ?
B6 B2 C2 C1 137.1(5) . . . . ?
B6 B2 C2 C3 -114.9(6) . . . . ?
B6 B5 B7 B1 101.1(6) . . . . ?
B6 B5 B7 B3 63.1(7) . . . . ?
B6 B5 B7 B9 -0.4(7) . . . . ?
B6 B5 B7 B10 -37.7(5) . . . . ?
B6 B5 B10 B7 137.9(6) . . . . ?
B6 B5 B10 B8 36.9(5) . . . . ?
B6 B5 B10 B9 100.2(6) . . . . ?
B6 B5 C2 B1 -141.6(5) . . . . ?
B6 B5 C2 B2 -36.9(5) . . . . ?
B6 B5 C2 C1 -102.6(5) . . . . ?
B6 B5 C2 C3 112.9(7) . . . . ?
B6 B8 B9 B3 -63.5(7) . . . . ?
B6 B8 B9 B4 -100.6(6) . . . . ?
B6 B8 B9 B7 0.3(7) . . . . ?
B6 B8 B9 B10 37.4(5) . . . . ?
B6 B8 B10 B5 -37.1(5) . . . . ?
B6 B8 B10 B7 -100.9(6) . . . . ?
B6 B8 B10 B9 -138.0(6) . . . . ?
B6 C2 C3 C4 -109.0(8) . . . . ?
B6 C2 C3 C8 69.5(8) . . . . ?
B7 B1 B3 B4 100.8(6) . . . . ?
B7 B1 B3 B9 37.4(5) . . . . ?
B7 B1 B3 C1 133.3(6) . . . . ?
B7 B1 B5 B6 -100.3(6) . . . . ?
B7 B1 B5 B10 -36.7(5) . . . . ?
B7 B1 B5 C2 -134.3(5) . . . . ?
B7 B1 C1 B2 66.3(7) . . . . ?
B7 B1 C1 B3 -40.6(5) . . . . ?
B7 B1 C1 B4 -3.8(8) . . . . ?
B7 B1 C1 C2 99.5(6) . . . . ?
B7 B1 C2 B2 -64.7(7) . . . . ?
B7 B1 C2 B5 40.3(5) . . . . ?
B7 B1 C2 B6 3.4(7) . . . . ?
B7 B1 C2 C1 -96.9(6) . . . . ?
B7 B1 C2 C3 155.5(6) . . . . ?
B7 B3 B4 B2 62.3(7) . . . . ?
B7 B3 B4 B8 -0.9(7) . . . . ?
B7 B3 B4 B9 -37.3(5) . . . . ?
B7 B3 B4 C1 95.4(6) . . . . ?
B7 B3 B9 B4 138.4(6) . . . . ?
B7 B3 B9 B8 101.2(6) . . . . ?
B7 B3 B9 B10 36.8(5) . . . . ?
B7 B3 C1 B1 40.0(5) . . . . ?
B7 B3 C1 B2 -66.7(7) . . . . ?
B7 B3 C1 B4 -103.0(6) . . . . ?
B7 B3 C1 C2 1.9(7) . . . . ?
B7 B5 B6 B2 -62.6(7) . . . . ?
B7 B5 B6 B8 0.6(7) . . . . ?
B7 B5 B6 B10 37.5(5) . . . . ?
B7 B5 B6 C2 -97.1(6) . . . . ?
B7 B5 B10 B6 -137.9(6) . . . . ?
B7 B5 B10 B8 -100.9(6) . . . . ?
B7 B5 B10 B9 -37.6(5) . . . . ?
B7 B5 C2 B1 -39.6(5) . . . . ?
B7 B5 C2 B2 65.0(7) . . . . ?
B7 B5 C2 B6 102.0(6) . . . . ?
B7 B5 C2 C1 -0.6(7) . . . . ?
B7 B5 C2 C3 -145.1(6) . . . . ?
B7 B9 B10 B5 37.7(5) . . . . ?
B7 B9 B10 B6 101.3(6) . . . . ?
B7 B9 B10 B8 138.7(5) . . . . ?
B8 B2 B4 B3 -100.2(6) . . . . ?
B8 B2 B4 B9 -37.3(5) . . . . ?
B8 B2 B4 C1 -132.8(6) . . . . ?
B8 B2 B6 B5 100.8(6) . . . . ?
B8 B2 B6 B10 37.8(5) . . . . ?
B8 B2 B6 C2 135.0(5) . . . . ?
B8 B2 C1 B1 -66.1(7) . . . . ?
B8 B2 C1 B3 4.6(8) . . . . ?
B8 B2 C1 B4 41.4(5) . . . . ?
B8 B2 C1 C2 -99.3(6) . . . . ?
B8 B2 C2 B1 65.3(7) . . . . ?
B8 B2 C2 B5 -2.5(7) . . . . ?
B8 B2 C2 B6 -39.6(5) . . . . ?
B8 B2 C2 C1 97.4(6) . . . . ?
B8 B2 C2 C3 -154.5(6) . . . . ?
B8 B4 B9 B3 -138.9(6) . . . . ?
B8 B4 B9 B7 -101.6(6) . . . . ?
B8 B4 B9 B10 -38.0(5) . . . . ?
B8 B4 C1 B1 65.4(7) . . . . ?
B8 B4 C1 B2 -40.8(5) . . . . ?
B8 B4 C1 B3 102.0(6) . . . . ?
B8 B4 C1 C2 -3.6(7) . . . . ?
B8 B6 B10 B5 138.8(6) . . . . ?
B8 B6 B10 B7 100.9(6) . . . . ?
B8 B6 B10 B9 37.3(5) . . . . ?
B8 B6 C2 B1 -65.5(7) . . . . ?
B8 B6 C2 B2 39.3(5) . . . . ?
B8 B6 C2 B5 -102.0(6) . . . . ?
B8 B6 C2 C1 0.2(7) . . . . ?
B8 B6 C2 C3 144.2(6) . . . . ?
B8 B9 B10 B5 -101.0(6) . . . . ?
B8 B9 B10 B6 -37.4(5) . . . . ?
B8 B9 B10 B7 -138.7(5) . . . . ?
B9 B3 B4 B2 99.6(6) . . . . ?
B9 B3 B4 B8 36.4(5) . . . . ?
B9 B3 B4 C1 132.7(6) . . . . ?
B9 B3 B7 B1 -138.0(5) . . . . ?
B9 B3 B7 B5 -100.2(6) . . . . ?
B9 B3 B7 B10 -36.8(5) . . . . ?
B9 B3 C1 B1 102.0(6) . . . . ?
B9 B3 C1 B2 -4.7(8) . . . . ?
B9 B3 C1 B4 -41.0(5) . . . . ?
B9 B3 C1 C2 63.9(7) . . . . ?
B9 B4 B8 B2 137.7(6) . . . . ?
B9 B4 B8 B6 100.6(6) . . . . ?
B9 B4 B8 B10 37.3(5) . . . . ?
B9 B4 C1 B1 4.0(7) . . . . ?
B9 B4 C1 B2 -102.2(6) . . . . ?
B9 B4 C1 B3 40.6(5) . . . . ?
B9 B4 C1 C2 -64.9(7) . . . . ?
B9 B7 B10 B5 -138.1(6) . . . . ?
B9 B7 B10 B6 -100.3(6) . . . . ?
B9 B7 B10 B8 -36.9(5) . . . . ?
B9 B8 B10 B5 101.0(6) . . . . ?
B9 B8 B10 B6 138.0(6) . . . . ?
B9 B8 B10 B7 37.1(5) . . . . ?
B10 B5 B6 B2 -100.1(6) . . . . ?
B10 B5 B6 B8 -37.0(5) . . . . ?
B10 B5 B6 C2 -134.6(6) . . . . ?
B10 B5 B7 B1 138.8(6) . . . . ?
B10 B5 B7 B3 100.8(6) . . . . ?
B10 B5 B7 B9 37.3(5) . . . . ?
B10 B5 C2 B1 -101.8(6) . . . . ?
B10 B5 C2 B2 2.8(7) . . . . ?
B10 B5 C2 B6 39.8(5) . . . . ?
B10 B5 C2 C1 -62.8(6) . . . . ?
B10 B5 C2 C3 152.7(6) . . . . ?
B10 B6 B8 B2 -137.6(6) . . . . ?
B10 B6 B8 B4 -100.7(6) . . . . ?
B10 B6 B8 B9 -37.3(5) . . . . ?
B10 B6 C2 B1 -2.9(7) . . . . ?
B10 B6 C2 B2 101.9(6) . . . . ?
B10 B6 C2 B5 -39.4(5) . . . . ?
B10 B6 C2 C1 62.7(6) . . . . ?
B10 B6 C2 C3 -153.2(6) . . . . ?
B10 B7 B9 B3 138.9(6) . . . . ?
B10 B7 B9 B4 101.4(6) . . . . ?
B10 B7 B9 B8 37.4(5) . . . . ?
B10 B8 B9 B3 -100.9(6) . . . . ?
B10 B8 B9 B4 -138.0(6) . . . . ?
B10 B8 B9 B7 -37.1(5) . . . . ?
C1 B1 B3 B4 -32.5(5) . . . . ?
C1 B1 B3 B7 -133.3(6) . . . . ?
C1 B1 B3 B9 -95.9(6) . . . . ?
C1 B1 B5 B6 -2.1(7) . . . . ?
C1 B1 B5 B7 98.2(6) . . . . ?
C1 B1 B5 B10 61.5(6) . . . . ?
C1 B1 B5 C2 -36.1(5) . . . . ?
C1 B1 B7 B3 39.4(5) . . . . ?
C1 B1 B7 B5 -98.6(5) . . . . ?
C1 B1 B7 B9 1.8(7) . . . . ?
C1 B1 B7 B10 -61.6(7) . . . . ?
C1 B1 C2 B2 32.1(5) . . . . ?
C1 B1 C2 B5 137.1(5) . . . . ?
C1 B1 C2 B6 100.3(6) . . . . ?
C1 B1 C2 C3 -107.7(6) . . . . ?
C1 B2 B4 B3 32.7(5) . . . . ?
C1 B2 B4 B8 132.8(6) . . . . ?
C1 B2 B4 B9 95.5(6) . . . . ?
C1 B2 B6 B5 2.0(7) . . . . ?
C1 B2 B6 B8 -98.8(5) . . . . ?
C1 B2 B6 B10 -61.0(6) . . . . ?
C1 B2 B6 C2 36.2(5) . . . . ?
C1 B2 B8 B4 -40.1(5) . . . . ?
C1 B2 B8 B6 98.2(5) . . . . ?
C1 B2 B8 B9 -2.4(7) . . . . ?
C1 B2 B8 B10 60.5(7) . . . . ?
C1 B2 C2 B1 -32.1(5) . . . . ?
C1 B2 C2 B5 -99.9(6) . . . . ?
C1 B2 C2 B6 -137.1(5) . . . . ?
C1 B2 C2 C3 108.0(6) . . . . ?
C1 B3 B4 B2 -33.1(5) . . . . ?
C1 B3 B4 B8 -96.2(6) . . . . ?
C1 B3 B4 B9 -132.7(6) . . . . ?
C1 B3 B7 B1 -40.0(5) . . . . ?
C1 B3 B7 B5 -2.2(7) . . . . ?
C1 B3 B7 B9 98.0(6) . . . . ?
C1 B3 B7 B10 61.2(7) . . . . ?
C1 B3 B9 B4 40.0(5) . . . . ?
C1 B3 B9 B7 -98.3(6) . . . . ?
C1 B3 B9 B8 2.9(8) . . . . ?
C1 B3 B9 B10 -61.5(7) . . . . ?
C1 B4 B8 B2 40.6(5) . . . . ?
C1 B4 B8 B6 3.5(7) . . . . ?
C1 B4 B8 B9 -97.1(6) . . . . ?
C1 B4 B8 B10 -59.7(7) . . . . ?
C1 B4 B9 B3 -39.9(5) . . . . ?
C1 B4 B9 B7 -2.6(7) . . . . ?
C1 B4 B9 B8 99.0(6) . . . . ?
C1 B4 B9 B10 61.0(7) . . . . ?
C1 C2 C3 C4 32.5(9) . . . . ?
C1 C2 C3 C8 -149.1(6) . . . . ?
C2 B1 B3 B4 1.4(7) . . . . ?
C2 B1 B3 B7 -99.4(6) . . . . ?
C2 B1 B3 B9 -62.0(7) . . . . ?
C2 B1 B3 C1 33.9(5) . . . . ?
C2 B1 B5 B6 34.0(5) . . . . ?
C2 B1 B5 B7 134.3(5) . . . . ?
C2 B1 B5 B10 97.6(6) . . . . ?
C2 B1 B7 B3 98.6(6) . . . . ?
C2 B1 B7 B5 -39.3(5) . . . . ?
C2 B1 B7 B9 61.0(7) . . . . ?
C2 B1 B7 B10 -2.4(7) . . . . ?
C2 B1 C1 B2 -33.1(5) . . . . ?
C2 B1 C1 B3 -140.1(5) . . . . ?
C2 B1 C1 B4 -103.2(6) . . . . ?
C2 B2 B4 B3 -0.9(7) . . . . ?
C2 B2 B4 B8 99.2(6) . . . . ?
C2 B2 B4 B9 61.9(7) . . . . ?
C2 B2 B4 C1 -33.6(5) . . . . ?
C2 B2 B6 B5 -34.3(5) . . . . ?
C2 B2 B6 B8 -135.0(5) . . . . ?
C2 B2 B6 B10 -97.2(6) . . . . ?
C2 B2 B8 B4 -99.6(6) . . . . ?
C2 B2 B8 B6 38.7(5) . . . . ?
C2 B2 B8 B9 -61.9(7) . . . . ?
C2 B2 B8 B10 1.0(7) . . . . ?
C2 B2 C1 B1 33.2(5) . . . . ?
C2 B2 C1 B3 103.9(6) . . . . ?
C2 B2 C1 B4 140.7(6) . . . . ?
C2 B5 B6 B2 34.5(5) . . . . ?
C2 B5 B6 B8 97.6(6) . . . . ?
C2 B5 B6 B10 134.6(6) . . . . ?
C2 B5 B7 B1 39.8(5) . . . . ?
C2 B5 B7 B3 1.8(7) . . . . ?
C2 B5 B7 B9 -61.7(7) . . . . ?
C2 B5 B7 B10 -99.0(6) . . . . ?
C2 B5 B10 B6 -39.0(5) . . . . ?
C2 B5 B10 B7 98.9(6) . . . . ?
C2 B5 B10 B8 -2.1(7) . . . . ?
C2 B5 B10 B9 61.2(7) . . . . ?
C2 B6 B8 B2 -39.2(5) . . . . ?
C2 B6 B8 B4 -2.3(7) . . . . ?
C2 B6 B8 B9 61.2(6) . . . . ?
C2 B6 B8 B10 98.4(5) . . . . ?
C2 B6 B10 B5 39.1(5) . . . . ?
C2 B6 B10 B7 1.2(7) . . . . ?
C2 B6 B10 B8 -99.7(6) . . . . ?
C2 B6 B10 B9 -62.4(7) . . . . ?
C2 C3 C4 C5 -179.3(6) . . . . ?
C2 C3 C8 C7 178.2(6) . . . . ?
C3 C4 C5 C6 0.9(11) . . . . ?
C4 C3 C8 C7 -3.3(10) . . . . ?
C4 C5 C6 C7 -2.9(10) . . . . ?
C4 C5 C6 C9 175.8(7) . . . . ?
C5 C6 C7 C8 1.8(10) . . . . ?
C6 C7 C8 C3 1.3(10) . . . . ?
C8 C3 C4 C5 2.2(10) . . . . ?
C9 C6 C7 C8 -176.9(6) . . . . ?
C10 C11 C12 C13 176.5(6) . . . . ?
C10 C11 C16 C15 -177.2(7) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
C12 C11 C16 C15 0.0(11) . . . . ?
C12 C13 C14 C15 0.8(10) . . . . ?
C12 C13 C14 N1 -179.6(6) . . . . ?
C13 C14 C15 C16 -1.4(11) . . . . ?
C13 C14 N1 C17 -49.3(9) . . . . ?
C13 C14 N1 C23 149.5(6) . . . . ?
C14 C15 C16 C11 1.0(11) . . . . ?
C15 C14 N1 C17 130.3(7) . . . . ?
C15 C14 N1 C23 -30.9(9) . . . . ?
C16 C11 C12 C13 -0.6(10) . . . . ?
C17 C18 C19 C20 1.3(10) . . . . ?
C18 C17 C22 C21 -2.0(10) . . . . ?
C18 C17 N1 C14 -31.8(9) . . . . ?
C18 C17 N1 C23 129.1(7) . . . . ?
C18 C19 C20 C21 -2.4(10) . . . . ?
C19 C20 C21 C22 1.2(10) . . . . ?
C20 C21 C22 C17 0.9(10) . . . . ?
C22 C17 C18 C19 0.8(10) . . . . ?
C22 C17 N1 C14 149.8(6) . . . . ?
C22 C17 N1 C23 -49.2(8) . . . . ?
C23 C24 C25 C26 1.0(13) . . . . ?
C24 C23 C28 C27 -0.6(11) . . . . ?
C24 C23 N1 C14 127.2(7) . . . . ?
C24 C23 N1 C17 -34.2(9) . . . . ?
C24 C25 C26 C27 -1.4(14) . . . . ?
C25 C26 C27 C28 0.9(14) . . . . ?
C26 C27 C28 C23 0.2(13) . . . . ?
C28 C23 C24 C25 0.0(11) . . . . ?
C28 C23 N1 C14 -52.9(9) . . . . ?
C28 C23 N1 C17 145.8(7) . . . . ?
N1 C14 C15 C16 179.0(7) . . . . ?
N1 C17 C18 C19 -177.5(6) . . . . ?
N1 C17 C22 C21 176.4(6) . . . . ?
N1 C23 C24 C25 180.0(7) . . . . ?
N1 C23 C28 C27 179.4(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.628(5)
2 0.372(5)
####################################################################### 
# 
# 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_GM481
_database_code_depnum_ccdc_archive 'CCDC 1935869'
loop_
_audit_author_name
_audit_author_address
'Graeme Moxey'
;Australian National Univeristy
Australia
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H23 N'
_chemical_formula_sum            'C32 H23 N'
_chemical_formula_weight         421.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H23 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1137(7)
_cell_length_b                   10.5179(6)
_cell_length_c                   24.2285(15)
_cell_angle_alpha                84.313(5)
_cell_angle_beta                 82.206(5)
_cell_angle_gamma                64.163(6)
_cell_volume                     2295.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2676
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.0660
_cell_measurement_theta_min      3.6770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13041
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.283
_diffrn_reflns_theta_min         3.686
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
  2 omega   37.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega   32.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
  4 omega   19.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   22.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   48.00  107.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   63.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   61.00  108.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 14 omega   92.00  162.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega   56.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00  119.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
 17 omega  141.00  177.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   94.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00  136.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   30.0000 97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0824550000
_diffrn_orient_matrix_UB_12      0.0504958000
_diffrn_orient_matrix_UB_13      0.0351953000
_diffrn_orient_matrix_UB_21      0.1262657000
_diffrn_orient_matrix_UB_22      -0.0325203000
_diffrn_orient_matrix_UB_23      -0.0475496000
_diffrn_orient_matrix_UB_31      -0.0787998000
_diffrn_orient_matrix_UB_32      0.1514253000
_diffrn_orient_matrix_UB_33      -0.0250475000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5607
_reflns_number_total             8737
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C21A, C22A, C23A, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C3A(H3A),
 C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C11A(H11A),
 C12A(H12A), C16A(H16A), C17A(H17A), C19A(H19A), C20A(H20A), C22A(H22A),
 C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C28A(H28A), C29A(H29A),
 C30A(H30A), C31A(H31A), C32A(H32A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Methods'
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6508(3) 0.6092(3) 0.63449(10) 0.0325(5) Uani 1 1 d . . . . .
C2 C 0.6896(3) 0.6658(3) 0.57924(10) 0.0319(5) Uani 1 1 d . . . . .
C3 C 0.7245(3) 0.4663(3) 0.65061(12) 0.0464(7) Uani 1 1 d . . . . .
H3 H 0.8010 0.4056 0.6267 0.056 Uiso 1 1 calc R . . . .
C4 C 0.6850(3) 0.4135(3) 0.70192(12) 0.0516(8) Uani 1 1 d . . . . .
H4 H 0.7342 0.3178 0.7116 0.062 Uiso 1 1 calc R . . . .
C5 C 0.5738(3) 0.5018(4) 0.73857(12) 0.0536(8) Uani 1 1 d . . . . .
H5 H 0.5481 0.4666 0.7730 0.064 Uiso 1 1 calc R . . . .
C6 C 0.5012(3) 0.6431(3) 0.72331(12) 0.0511(8) Uani 1 1 d . . . . .
H6 H 0.4262 0.7036 0.7478 0.061 Uiso 1 1 calc R . . . .
C7 C 0.5380(3) 0.6964(3) 0.67211(11) 0.0421(6) Uani 1 1 d . . . . .
H7 H 0.4866 0.7920 0.6626 0.051 Uiso 1 1 calc R . . . .
C8 C 0.6529(3) 0.8089(3) 0.56891(11) 0.0370(6) Uani 1 1 d . . . . .
H8 H 0.6042 0.8706 0.5976 0.044 Uiso 1 1 calc R . . . .
C9 C 0.6867(3) 0.8626(3) 0.51723(11) 0.0385(6) Uani 1 1 d . . . . .
H9 H 0.6593 0.9591 0.5115 0.046 Uiso 1 1 calc R . . . .
C10 C 0.7616(3) 0.7723(3) 0.47378(10) 0.0332(5) Uani 1 1 d . . . . .
C11 C 0.8003(3) 0.6288(3) 0.48340(11) 0.0420(6) Uani 1 1 d . . . . .
H11 H 0.8508 0.5672 0.4548 0.050 Uiso 1 1 calc R . . . .
C12 C 0.7645(3) 0.5764(3) 0.53510(11) 0.0410(6) Uani 1 1 d . . . . .
H12 H 0.7908 0.4800 0.5406 0.049 Uiso 1 1 calc R . . . .
C13 C 0.8005(3) 0.8250(3) 0.41992(10) 0.0378(6) Uani 1 1 d . . . . .
C14 C 0.8363(3) 0.8642(3) 0.37474(10) 0.0359(6) Uani 1 1 d . . . . .
C15 C 0.8785(2) 0.9038(3) 0.31920(10) 0.0330(5) Uani 1 1 d . . . . .
C16 C 0.8613(3) 1.0408(3) 0.30451(10) 0.0325(5) Uani 1 1 d . . . . .
H16 H 0.8216 1.1089 0.3313 0.039 Uiso 1 1 calc R . . . .
C17 C 0.9026(3) 1.0776(3) 0.25055(10) 0.0320(5) Uani 1 1 d . . . . .
H17 H 0.8925 1.1692 0.2416 0.038 Uiso 1 1 calc R . . . .
C18 C 0.9594(2) 0.9769(3) 0.20943(9) 0.0290(5) Uani 1 1 d . . . . .
C19 C 0.9735(3) 0.8402(3) 0.22379(10) 0.0333(5) Uani 1 1 d . . . . .
H19 H 1.0093 0.7728 0.1968 0.040 Uiso 1 1 calc R . . . .
C20 C 0.9345(3) 0.8044(3) 0.27782(10) 0.0349(5) Uani 1 1 d . . . . .
H20 H 0.9457 0.7125 0.2869 0.042 Uiso 1 1 calc R . . . .
C21 C 0.9139(2) 1.1497(2) 0.13025(10) 0.0282(5) Uani 1 1 d . . . . .
C22 C 0.7603(2) 1.2062(2) 0.13712(9) 0.0297(5) Uani 1 1 d . . . . .
H22 H 0.7133 1.1573 0.1591 0.036 Uiso 1 1 calc R . . . .
C23 C 0.6771(3) 1.3352(2) 0.11121(10) 0.0316(5) Uani 1 1 d . . . . .
H23 H 0.5745 1.3729 0.1162 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7459(3) 1.4081(3) 0.07794(11) 0.0378(6) Uani 1 1 d . . . . .
H24 H 0.6900 1.4938 0.0600 0.045 Uiso 1 1 calc R . . . .
C25 C 0.8987(3) 1.3527(3) 0.07148(11) 0.0385(6) Uani 1 1 d . . . . .
H25 H 0.9452 1.4017 0.0492 0.046 Uiso 1 1 calc R . . . .
C26 C 0.9828(3) 1.2249(3) 0.09786(10) 0.0342(6) Uani 1 1 d . . . . .
H26 H 1.0853 1.1894 0.0939 0.041 Uiso 1 1 calc R . . . .
C27 C 1.1200(2) 0.9154(2) 0.12069(10) 0.0279(5) Uani 1 1 d . . . . .
C28 C 1.1091(3) 0.9132(3) 0.06426(10) 0.0327(5) Uani 1 1 d . . . . .
H28 H 1.0235 0.9766 0.0491 0.039 Uiso 1 1 calc R . . . .
C29 C 1.2240(3) 0.8179(3) 0.03030(11) 0.0366(6) Uani 1 1 d . . . . .
H29 H 1.2143 0.8171 -0.0073 0.044 Uiso 1 1 calc R . . . .
C30 C 1.3528(3) 0.7242(3) 0.05197(11) 0.0388(6) Uani 1 1 d . . . . .
H30 H 1.4305 0.6611 0.0291 0.047 Uiso 1 1 calc R . . . .
C31 C 1.3645(3) 0.7254(3) 0.10813(11) 0.0378(6) Uani 1 1 d . . . . .
H31 H 1.4507 0.6621 0.1230 0.045 Uiso 1 1 calc R . . . .
C32 C 1.2501(3) 0.8194(3) 0.14259(10) 0.0332(5) Uani 1 1 d . . . . .
H32 H 1.2598 0.8187 0.1803 0.040 Uiso 1 1 calc R . . . .
N1 N 1.0019(2) 1.0156(2) 0.15476(8) 0.0313(4) Uani 1 1 d . . . . .
C1A C 0.1362(3) 0.6309(3) 0.63839(11) 0.0345(5) Uani 1 1 d . . . . .
C2A C 0.1781(3) 0.6826(3) 0.58244(10) 0.0318(5) Uani 1 1 d . . . . .
C3A C 0.2390(4) 0.5437(5) 0.67247(16) 0.0925(16) Uani 1 1 d . . . . .
H3A H 0.3387 0.5129 0.6600 0.111 Uiso 1 1 calc R . . . .
C4A C 0.1985(4) 0.4998(5) 0.72523(17) 0.1066(19) Uani 1 1 d . . . . .
H4A H 0.2717 0.4407 0.7474 0.128 Uiso 1 1 calc R . . . .
C5A C 0.0545(4) 0.5410(3) 0.74531(12) 0.0523(8) Uani 1 1 d . . . . .
H5A H 0.0282 0.5120 0.7809 0.063 Uiso 1 1 calc R . . . .
C6A C -0.0493(4) 0.6254(4) 0.71181(13) 0.0627(10) Uani 1 1 d . . . . .
H6A H -0.1488 0.6536 0.7241 0.075 Uiso 1 1 calc R . . . .
C7A C -0.0085(3) 0.6704(4) 0.65908(12) 0.0609(9) Uani 1 1 d . . . . .
H7A H -0.0821 0.7295 0.6370 0.073 Uiso 1 1 calc R . . . .
C8A C 0.0725(3) 0.7618(3) 0.54626(12) 0.0486(7) Uani 1 1 d . . . . .
H8A H -0.0260 0.7811 0.5571 0.058 Uiso 1 1 calc R . . . .
C9A C 0.1103(3) 0.8125(3) 0.49452(12) 0.0479(7) Uani 1 1 d . . . . .
H9A H 0.0373 0.8648 0.4712 0.058 Uiso 1 1 calc R . . . .
C10A C 0.2559(3) 0.7862(3) 0.47711(10) 0.0360(6) Uani 1 1 d . . . . .
C11A C 0.3615(3) 0.7076(4) 0.51266(12) 0.0574(9) Uani 1 1 d . . . . .
H11A H 0.4598 0.6886 0.5018 0.069 Uiso 1 1 calc R . . . .
C12A C 0.3230(3) 0.6565(4) 0.56417(12) 0.0539(8) Uani 1 1 d . . . . .
H12A H 0.3965 0.6032 0.5872 0.065 Uiso 1 1 calc R . . . .
C13A C 0.2953(3) 0.8388(3) 0.42386(11) 0.0392(6) Uani 1 1 d . . . . .
C14A C 0.3288(3) 0.8827(3) 0.37898(11) 0.0387(6) Uani 1 1 d . . . . .
C15A C 0.3669(3) 0.9311(3) 0.32458(10) 0.0328(5) Uani 1 1 d . . . . .
C16A C 0.2612(3) 0.9917(3) 0.28666(10) 0.0365(6) Uani 1 1 d . . . . .
H16A H 0.1641 1.0066 0.2979 0.044 Uiso 1 1 calc R . . . .
C17A C 0.2983(3) 1.0298(3) 0.23295(10) 0.0336(5) Uani 1 1 d . . . . .
H17A H 0.2264 1.0703 0.2083 0.040 Uiso 1 1 calc R . . . .
C18A C 0.4434(3) 1.0078(3) 0.21531(10) 0.0310(5) Uani 1 1 d . . . . .
C19A C 0.5474(3) 0.9565(3) 0.25376(10) 0.0355(6) Uani 1 1 d . . . . .
H19A H 0.6421 0.9494 0.2432 0.043 Uiso 1 1 calc R . . . .
C20A C 0.5107(3) 0.9158(3) 0.30774(10) 0.0360(6) Uani 1 1 d . . . . .
H20A H 0.5819 0.8784 0.3327 0.043 Uiso 1 1 calc R . . . .
C21A C 0.4010(3) 1.1638(3) 0.13106(11) 0.0351(5) Uani 1 1 d . U . . .
C22A C 0.3446(3) 1.2872(3) 0.15995(12) 0.0426(6) Uani 1 1 d . U . . .
H22A H 0.3580 1.2829 0.1974 0.051 Uiso 1 1 calc R . . . .
C23A C 0.2681(3) 1.4174(3) 0.13292(15) 0.0603(8) Uani 1 1 d . U . . .
H23A H 0.2285 1.4998 0.1525 0.072 Uiso 1 1 calc R . . . .
C24A C 0.2509(3) 1.4241(4) 0.07674(15) 0.0671(9) Uani 1 1 d . U . . .
H24A H 0.2042 1.5113 0.0581 0.080 Uiso 1 1 calc R . . . .
C25A C 0.3035(3) 1.3008(4) 0.04856(15) 0.0637(9) Uani 1 1 d . U . . .
H25A H 0.2898 1.3050 0.0111 0.076 Uiso 1 1 calc R . . . .
C26A C 0.3761(3) 1.1715(3) 0.07554(11) 0.0470(7) Uani 1 1 d . U . . .
H26A H 0.4085 1.0890 0.0565 0.056 Uiso 1 1 calc R . . . .
C27A C 0.6102(3) 0.9253(3) 0.13054(11) 0.0334(5) Uani 1 1 d . . . . .
C28A C 0.6889(3) 0.9561(3) 0.08310(11) 0.0426(6) Uani 1 1 d . . . . .
H28A H 0.6587 1.0489 0.0690 0.051 Uiso 1 1 calc R . . . .
C29A C 0.8108(3) 0.8496(4) 0.05726(14) 0.0546(8) Uani 1 1 d . . . . .
H29A H 0.8601 0.8710 0.0251 0.066 Uiso 1 1 calc R . . . .
C30A C 0.8612(3) 0.7116(3) 0.07819(14) 0.0578(9) Uani 1 1 d . . . . .
H30A H 0.9454 0.6408 0.0610 0.069 Uiso 1 1 calc R . . . .
C31A C 0.7846(3) 0.6801(3) 0.12509(13) 0.0499(7) Uani 1 1 d . . . . .
H31A H 0.8177 0.5875 0.1397 0.060 Uiso 1 1 calc R . . . .
C32A C 0.6588(3) 0.7855(3) 0.15053(11) 0.0399(6) Uani 1 1 d . . . . .
H32A H 0.6063 0.7624 0.1813 0.048 Uiso 1 1 calc R . . . .
N1A N 0.4858(2) 1.0337(2) 0.15835(8) 0.0345(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.484(3) . ?
C1 C3 1.398(4) . ?
C1 C7 1.395(3) . ?
C2 C8 1.389(4) . ?
C2 C12 1.400(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(3) . ?
C10 C11 1.387(4) . ?
C10 C13 1.440(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.197(4) . ?
C14 C15 1.434(3) . ?
C15 C16 1.389(4) . ?
C15 C20 1.399(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(3) . ?
C18 C19 1.394(3) . ?
C18 N1 1.413(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(3) . ?
C21 C26 1.391(3) . ?
C21 N1 1.420(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(3) . ?
C27 C32 1.399(3) . ?
C27 N1 1.424(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9300 . ?
C1A C2A 1.487(3) . ?
C1A C3A 1.362(4) . ?
C1A C7A 1.370(4) . ?
C2A C8A 1.392(3) . ?
C2A C12A 1.384(4) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.386(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.359(5) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.351(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.391(4) . ?
C7A H7A 0.9300 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.385(4) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.387(4) . ?
C10A C11A 1.380(4) . ?
C10A C13A 1.429(4) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.384(4) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.203(4) . ?
C14A C15A 1.430(3) . ?
C15A C16A 1.396(3) . ?
C15A C20A 1.399(3) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.375(3) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.395(3) . ?
C18A C19A 1.391(3) . ?
C18A N1A 1.424(3) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.388(3) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.388(4) . ?
C21A C26A 1.390(4) . ?
C21A N1A 1.413(3) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.393(4) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.386(5) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.381(5) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.378(4) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.401(4) . ?
C27A C32A 1.390(4) . ?
C27A N1A 1.418(3) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.376(4) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.380(5) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.383(4) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.386(4) . ?
C32A H32A 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
C3 C1 C2 121.4(2) . . ?
C7 C1 C2 121.2(2) . . ?
C7 C1 C3 117.4(3) . . ?
C8 C2 C1 121.8(2) . . ?
C8 C2 C12 117.2(2) . . ?
C12 C2 C1 121.1(2) . . ?
C1 C3 H3 119.5 . . ?
C4 C3 C1 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C1 C7 H7 119.5 . . ?
C6 C7 C1 121.1(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C8 H8 119.0 . . ?
C9 C8 C2 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C13 121.3(3) . . ?
C11 C10 C9 118.7(2) . . ?
C11 C10 C13 120.0(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C2 C12 H12 119.4 . . ?
C11 C12 C2 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C10 177.8(3) . . ?
C13 C14 C15 176.4(3) . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 C20 118.4(2) . . ?
C20 C15 C14 119.9(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 N1 119.5(2) . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 N1 121.6(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
C22 C21 N1 121.4(2) . . ?
C26 C21 C22 119.4(2) . . ?
C26 C21 N1 119.3(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.9(2) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C32 118.5(2) . . ?
C28 C27 N1 120.2(2) . . ?
C32 C27 N1 121.3(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.1(2) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.1(2) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C18 N1 C21 119.95(19) . . ?
C18 N1 C27 120.9(2) . . ?
C21 N1 C27 118.54(19) . . ?
C3A C1A C2A 122.1(3) . . ?
C3A C1A C7A 116.1(3) . . ?
C7A C1A C2A 121.8(2) . . ?
C8A C2A C1A 121.3(2) . . ?
C12A C2A C1A 121.9(2) . . ?
C12A C2A C8A 116.8(2) . . ?
C1A C3A H3A 119.2 . . ?
C1A C3A C4A 121.6(3) . . ?
C4A C3A H3A 119.2 . . ?
C3A C4A H4A 119.2 . . ?
C5A C4A C3A 121.6(3) . . ?
C5A C4A H4A 119.2 . . ?
C4A C5A H5A 121.1 . . ?
C6A C5A C4A 117.8(3) . . ?
C6A C5A H5A 121.1 . . ?
C5A C6A H6A 119.8 . . ?
C5A C6A C7A 120.5(3) . . ?
C7A C6A H6A 119.8 . . ?
C1A C7A C6A 122.5(3) . . ?
C1A C7A H7A 118.8 . . ?
C6A C7A H7A 118.8 . . ?
C2A C8A H8A 119.2 . . ?
C9A C8A C2A 121.7(2) . . ?
C9A C8A H8A 119.2 . . ?
C8A C9A H9A 119.7 . . ?
C8A C9A C10A 120.7(2) . . ?
C10A C9A H9A 119.7 . . ?
C9A C10A C13A 120.9(2) . . ?
C11A C10A C9A 118.1(3) . . ?
C11A C10A C13A 121.1(3) . . ?
C10A C11A H11A 119.5 . . ?
C10A C11A C12A 120.9(3) . . ?
C12A C11A H11A 119.5 . . ?
C2A C12A H12A 119.1 . . ?
C11A C12A C2A 121.9(3) . . ?
C11A C12A H12A 119.1 . . ?
C14A C13A C10A 179.8(4) . . ?
C13A C14A C15A 177.6(3) . . ?
C16A C15A C14A 120.3(2) . . ?
C16A C15A C20A 118.6(2) . . ?
C20A C15A C14A 121.0(2) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A C15A 121.1(2) . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A H17A 119.9 . . ?
C16A C17A C18A 120.2(2) . . ?
C18A C17A H17A 119.9 . . ?
C17A C18A N1A 120.5(2) . . ?
C19A C18A C17A 119.1(2) . . ?
C19A C18A N1A 120.4(2) . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A C18A 120.6(2) . . ?
C20A C19A H19A 119.7 . . ?
C15A C20A H20A 119.9 . . ?
C19A C20A C15A 120.1(2) . . ?
C19A C20A H20A 119.9 . . ?
C22A C21A C26A 119.2(3) . . ?
C22A C21A N1A 119.2(2) . . ?
C26A C21A N1A 121.5(3) . . ?
C21A C22A H22A 119.9 . . ?
C21A C22A C23A 120.1(3) . . ?
C23A C22A H22A 119.9 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0(3) . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A C23A 119.7(3) . . ?
C25A C24A H24A 120.2 . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A C24A 120.5(3) . . ?
C26A C25A H25A 119.8 . . ?
C21A C26A H26A 119.8 . . ?
C25A C26A C21A 120.4(3) . . ?
C25A C26A H26A 119.8 . . ?
C28A C27A N1A 121.1(2) . . ?
C32A C27A C28A 118.3(3) . . ?
C32A C27A N1A 120.5(2) . . ?
C27A C28A H28A 119.9 . . ?
C29A C28A C27A 120.2(3) . . ?
C29A C28A H28A 119.9 . . ?
C28A C29A H29A 119.4 . . ?
C28A C29A C30A 121.2(3) . . ?
C30A C29A H29A 119.4 . . ?
C29A C30A H30A 120.5 . . ?
C29A C30A C31A 119.0(3) . . ?
C31A C30A H30A 120.5 . . ?
C30A C31A H31A 119.8 . . ?
C30A C31A C32A 120.5(3) . . ?
C32A C31A H31A 119.8 . . ?
C27A C32A H32A 119.7 . . ?
C31A C32A C27A 120.7(3) . . ?
C31A C32A H32A 119.7 . . ?
C21A N1A C18A 119.4(2) . . ?
C21A N1A C27A 122.2(2) . . ?
C27A N1A C18A 118.3(2) . . ?

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
C1 C2 C8 C9 -179.0(2) . . . . ?
C1 C2 C12 C11 179.7(2) . . . . ?
C1 C3 C4 C5 -1.2(5) . . . . ?
C2 C1 C3 C4 -178.4(3) . . . . ?
C2 C1 C7 C6 179.3(3) . . . . ?
C2 C8 C9 C10 -1.0(4) . . . . ?
C3 C1 C2 C8 -159.7(3) . . . . ?
C3 C1 C2 C12 20.5(4) . . . . ?
C3 C1 C7 C6 0.2(4) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C1 -0.7(5) . . . . ?
C7 C1 C2 C8 21.1(4) . . . . ?
C7 C1 C2 C12 -158.6(3) . . . . ?
C7 C1 C3 C4 0.7(4) . . . . ?
C8 C2 C12 C11 -0.1(4) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C8 C9 C10 C13 -178.8(2) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C2 -0.5(4) . . . . ?
C12 C2 C8 C9 0.8(4) . . . . ?
C13 C10 C11 C12 179.6(2) . . . . ?
C14 C15 C16 C17 -179.9(2) . . . . ?
C14 C15 C20 C19 178.8(2) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C16 C15 C20 C19 0.7(4) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C16 C17 C18 N1 -179.6(2) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C17 C18 N1 C21 -40.5(3) . . . . ?
C17 C18 N1 C27 148.3(2) . . . . ?
C18 C19 C20 C15 0.8(4) . . . . ?
C19 C18 N1 C21 139.9(2) . . . . ?
C19 C18 N1 C27 -31.2(3) . . . . ?
C20 C15 C16 C17 -1.9(3) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C21 C26 C25 -1.9(4) . . . . ?
C22 C21 N1 C18 -40.7(3) . . . . ?
C22 C21 N1 C27 130.7(2) . . . . ?
C22 C23 C24 C25 -1.2(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C21 1.3(4) . . . . ?
C26 C21 C22 C23 0.9(4) . . . . ?
C26 C21 N1 C18 140.5(2) . . . . ?
C26 C21 N1 C27 -48.1(3) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C28 C27 C32 C31 0.2(4) . . . . ?
C28 C27 N1 C18 139.7(2) . . . . ?
C28 C27 N1 C21 -31.5(3) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 C27 -0.1(4) . . . . ?
C32 C27 C28 C29 0.3(4) . . . . ?
C32 C27 N1 C18 -41.6(3) . . . . ?
C32 C27 N1 C21 147.1(2) . . . . ?
N1 C18 C19 C20 178.4(2) . . . . ?
N1 C21 C22 C23 -177.8(2) . . . . ?
N1 C21 C26 C25 176.9(2) . . . . ?
N1 C27 C28 C29 179.0(2) . . . . ?
N1 C27 C32 C31 -178.5(2) . . . . ?
C1A C2A C8A C9A 178.8(3) . . . . ?
C1A C2A C12A C11A -178.4(3) . . . . ?
C1A C3A C4A C5A 0.4(8) . . . . ?
C2A C1A C3A C4A 177.9(4) . . . . ?
C2A C1A C7A C6A -178.5(3) . . . . ?
C2A C8A C9A C10A -0.3(5) . . . . ?
C3A C1A C2A C8A 174.5(3) . . . . ?
C3A C1A C2A C12A -6.5(5) . . . . ?
C3A C1A C7A C6A 0.3(6) . . . . ?
C3A C4A C5A C6A 0.8(7) . . . . ?
C4A C5A C6A C7A -1.4(6) . . . . ?
C5A C6A C7A C1A 0.9(6) . . . . ?
C7A C1A C2A C8A -6.7(4) . . . . ?
C7A C1A C2A C12A 172.2(3) . . . . ?
C7A C1A C3A C4A -0.9(7) . . . . ?
C8A C2A C12A C11A 0.6(5) . . . . ?
C8A C9A C10A C11A 0.4(5) . . . . ?
C8A C9A C10A C13A -179.7(3) . . . . ?
C9A C10A C11A C12A 0.0(5) . . . . ?
C10A C11A C12A C2A -0.5(6) . . . . ?
C12A C2A C8A C9A -0.2(5) . . . . ?
C13A C10A C11A C12A -179.9(3) . . . . ?
C14A C15A C16A C17A -175.4(2) . . . . ?
C14A C15A C20A C19A 176.5(2) . . . . ?
C15A C16A C17A C18A 0.2(4) . . . . ?
C16A C15A C20A C19A -2.0(4) . . . . ?
C16A C17A C18A C19A -4.5(4) . . . . ?
C16A C17A C18A N1A 173.7(2) . . . . ?
C17A C18A C19A C20A 5.6(4) . . . . ?
C17A C18A N1A C21A 50.3(3) . . . . ?
C17A C18A N1A C27A -128.0(3) . . . . ?
C18A C19A C20A C15A -2.4(4) . . . . ?
C19A C18A N1A C21A -131.6(3) . . . . ?
C19A C18A N1A C27A 50.2(3) . . . . ?
C20A C15A C16A C17A 3.1(4) . . . . ?
C21A C22A C23A C24A -1.4(4) . . . . ?
C22A C21A C26A C25A 3.7(4) . . . . ?
C22A C21A N1A C18A 39.0(3) . . . . ?
C22A C21A N1A C27A -142.8(2) . . . . ?
C22A C23A C24A C25A 3.3(4) . . . . ?
C23A C24A C25A C26A -1.6(5) . . . . ?
C24A C25A C26A C21A -1.8(4) . . . . ?
C26A C21A C22A C23A -2.1(4) . . . . ?
C26A C21A N1A C18A -142.6(2) . . . . ?
C26A C21A N1A C27A 35.5(4) . . . . ?
C27A C28A C29A C30A -2.2(5) . . . . ?
C28A C27A C32A C31A 1.9(4) . . . . ?
C28A C27A N1A C18A -157.5(2) . . . . ?
C28A C27A N1A C21A 24.3(4) . . . . ?
C28A C29A C30A C31A 1.9(5) . . . . ?
C29A C30A C31A C32A 0.2(5) . . . . ?
C30A C31A C32A C27A -2.2(4) . . . . ?
C32A C27A C28A C29A 0.3(4) . . . . ?
C32A C27A N1A C18A 21.1(3) . . . . ?
C32A C27A N1A C21A -157.1(2) . . . . ?
N1A C18A C19A C20A -172.6(2) . . . . ?
N1A C21A C22A C23A 176.3(2) . . . . ?
N1A C21A C26A C25A -174.6(2) . . . . ?
N1A C27A C28A C29A 178.9(3) . . . . ?
N1A C27A C32A C31A -176.8(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_GM500
_database_code_depnum_ccdc_archive 'CCDC 1935873'
loop_
_audit_author_name
_audit_author_address
'Graeme Moxey'
;Australian National Univeristy
Australia
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H35 N'
_chemical_formula_sum            'C35 H35 N'
_chemical_formula_weight         469.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H35 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5730(5)
_cell_length_b                   12.1386(5)
_cell_length_c                   12.2843(6)
_cell_angle_alpha                105.841(4)
_cell_angle_beta                 108.491(4)
_cell_angle_gamma                110.908(4)
_cell_volume                     1375.96(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3595
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.4820
_cell_measurement_theta_min      4.1800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8341
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.099
_diffrn_reflns_theta_min         4.216
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   24.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.7754 -125.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.7754   77.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.7754  -38.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.7754 -125.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega    8.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.7754  -57.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega  -17.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       35.7754    0.0000    0.0000 115

#__ type_ start__ end____ width___ exp.time_
  7 omega  100.00  177.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   86.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
  9 omega   75.00  149.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
 10 omega   73.00  109.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
 11 omega   91.00  164.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
 12 omega  107.00  178.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00  126.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00  116.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
 15 omega  129.00  173.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
 16 omega   83.00  121.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
 17 omega   59.00  110.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00  120.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
 19 omega   90.00  175.00   1.0000   38.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0337124000
_diffrn_orient_matrix_UB_12      0.0452641000
_diffrn_orient_matrix_UB_13      -0.1060709000
_diffrn_orient_matrix_UB_21      -0.1466329000
_diffrn_orient_matrix_UB_22      -0.0374823000
_diffrn_orient_matrix_UB_23      -0.0111225000
_diffrn_orient_matrix_UB_31      0.0561982000
_diffrn_orient_matrix_UB_32      0.1390459000
_diffrn_orient_matrix_UB_33      0.1010598000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4344
_reflns_number_total             5247
_reflns_odcompleteness_completeness 93.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+0.2856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  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:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C)
2.d :
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Methods'
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.04062(17) 0.11614(16) 0.43132(17) 0.0456(4) Uani 1 1 d . . . . .
H1 H -0.0435 0.0813 0.4342 0.055 Uiso 1 1 calc R . . . .
C2 C 0.14546(15) 0.15958(13) 0.42768(13) 0.0347(3) Uani 1 1 d . . . . .
C3 C 0.27786(14) 0.21848(12) 0.42564(13) 0.0302(3) Uani 1 1 d . . . . .
C4 C 0.29080(13) 0.17169(12) 0.31428(13) 0.0302(3) Uani 1 1 d . . . . .
H4 H 0.2151 0.0998 0.2410 0.036 Uiso 1 1 calc R . . . .
C5 C 0.41756(13) 0.23396(12) 0.31513(12) 0.0270(2) Uani 1 1 d . . . . .
C6 C 0.45555(13) 0.20453(12) 0.20622(12) 0.0273(3) Uani 1 1 d . . . . .
C7 C 0.44138(13) 0.06646(12) 0.15805(12) 0.0306(3) Uani 1 1 d . . . . .
H7A H 0.3450 0.0025 0.1265 0.037 Uiso 1 1 calc R . . . .
H7B H 0.4620 0.0524 0.0864 0.037 Uiso 1 1 calc R . . . .
C8 C 0.53352(15) 0.03993(13) 0.25512(14) 0.0366(3) Uani 1 1 d . . . . .
H8A H 0.6302 0.1050 0.2894 0.044 Uiso 1 1 calc R . . . .
H8B H 0.5102 0.0487 0.3251 0.044 Uiso 1 1 calc R . . . .
C9 C 0.51722(19) -0.09544(15) 0.19807(16) 0.0459(4) Uani 1 1 d . . . . .
H9A H 0.4230 -0.1602 0.1723 0.055 Uiso 1 1 calc R . . . .
H9B H 0.5298 -0.1075 0.1221 0.055 Uiso 1 1 calc R . . . .
C10 C 0.6184(2) -0.11999(17) 0.2875(2) 0.0601(5) Uani 1 1 d . . . . .
H10A H 0.7121 -0.0581 0.3116 0.090 Uiso 1 1 calc GR . . . .
H10B H 0.6020 -0.2073 0.2455 0.090 Uiso 1 1 calc GR . . . .
H10C H 0.6055 -0.1102 0.3624 0.090 Uiso 1 1 calc GR . . . .
C11 C 0.36594(13) 0.21795(13) 0.09188(12) 0.0313(3) Uani 1 1 d . . . . .
H11A H 0.3980 0.2031 0.0280 0.038 Uiso 1 1 calc R . . . .
H11B H 0.2703 0.1493 0.0543 0.038 Uiso 1 1 calc R . . . .
C12 C 0.36748(15) 0.34896(14) 0.12244(13) 0.0367(3) Uani 1 1 d . . . . .
H12A H 0.3131 0.3542 0.1677 0.044 Uiso 1 1 calc R . . . .
H12B H 0.4626 0.4190 0.1786 0.044 Uiso 1 1 calc R . . . .
C13 C 0.30938(16) 0.36950(15) 0.00459(15) 0.0408(3) Uani 1 1 d . . . . .
H13A H 0.3642 0.3650 -0.0404 0.049 Uiso 1 1 calc R . . . .
H13B H 0.2145 0.2991 -0.0518 0.049 Uiso 1 1 calc R . . . .
C14 C 0.31017(19) 0.49988(17) 0.03547(18) 0.0522(4) Uani 1 1 d . . . . .
H14A H 0.4039 0.5701 0.0909 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.2531 0.5037 0.0770 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.2740 0.5083 -0.0420 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.60716(13) 0.31192(11) 0.27147(12) 0.0258(2) Uani 1 1 d . . . . .
C16 C 0.69813(13) 0.33758(12) 0.21940(12) 0.0274(2) Uani 1 1 d . . . . .
H16 H 0.6700 0.2847 0.1351 0.033 Uiso 1 1 calc R . . . .
C17 C 0.83329(13) 0.44448(11) 0.29559(12) 0.0265(2) Uani 1 1 d . . . . .
C18 C 0.87349(13) 0.52442(12) 0.42170(12) 0.0280(3) Uani 1 1 d . . . . .
H18 H 0.9629 0.5958 0.4716 0.034 Uiso 1 1 calc R . . . .
C19 C 0.78201(13) 0.49876(12) 0.47327(11) 0.0273(2) Uani 1 1 d . . . . .
H19 H 0.8093 0.5527 0.5570 0.033 Uiso 1 1 calc R . . . .
C20 C 0.64873(12) 0.39128(11) 0.39815(11) 0.0253(2) Uani 1 1 d . . . . .
C21 C 0.53165(13) 0.34225(11) 0.42605(12) 0.0260(2) Uani 1 1 d . . . . .
C22 C 0.51994(14) 0.38790(12) 0.53688(12) 0.0297(3) Uani 1 1 d . . . . .
H22 H 0.5961 0.4592 0.6103 0.036 Uiso 1 1 calc R . . . .
C23 C 0.39314(14) 0.32549(12) 0.53617(12) 0.0307(3) Uani 1 1 d . . . . .
H23 H 0.3845 0.3550 0.6099 0.037 Uiso 1 1 calc R . . . .
C24 C 0.93431(12) 0.36214(12) 0.16710(12) 0.0284(3) Uani 1 1 d . . . . .
C25 C 0.93657(13) 0.26395(12) 0.20381(12) 0.0312(3) Uani 1 1 d . . . . .
H25 H 0.9290 0.2653 0.2773 0.037 Uiso 1 1 calc R . . . .
C26 C 0.95005(15) 0.16402(14) 0.13112(14) 0.0389(3) Uani 1 1 d . . . . .
H26 H 0.9513 0.0984 0.1559 0.047 Uiso 1 1 calc R . . . .
C27 C 0.96163(15) 0.16165(15) 0.02148(15) 0.0434(4) Uani 1 1 d . . . . .
H27 H 0.9734 0.0961 -0.0259 0.052 Uiso 1 1 calc R . . . .
C28 C 0.95558(16) 0.25699(16) -0.01665(14) 0.0440(3) Uani 1 1 d . . . . .
H28 H 0.9615 0.2546 -0.0909 0.053 Uiso 1 1 calc R . . . .
C29 C 0.94074(15) 0.35651(15) 0.05465(14) 0.0376(3) Uani 1 1 d . . . . .
H29 H 0.9351 0.4195 0.0273 0.045 Uiso 1 1 calc R . . . .
C30 C 1.03039(14) 0.59910(12) 0.28234(12) 0.0313(3) Uani 1 1 d . . . . .
C31 C 1.16358(15) 0.62626(15) 0.29766(14) 0.0388(3) Uani 1 1 d . . . . .
H31 H 1.1852 0.5586 0.2815 0.047 Uiso 1 1 calc R . . . .
C32 C 1.26451(17) 0.75350(16) 0.33689(16) 0.0488(4) Uani 1 1 d . . . . .
H32 H 1.3531 0.7705 0.3466 0.059 Uiso 1 1 calc R . . . .
C33 C 1.2339(2) 0.85442(15) 0.36140(16) 0.0537(4) Uani 1 1 d . . . . .
H33 H 1.3017 0.9397 0.3883 0.064 Uiso 1 1 calc R . . . .
C34 C 1.1017(2) 0.82832(15) 0.34584(16) 0.0508(4) Uani 1 1 d . . . . .
H34 H 1.0810 0.8965 0.3624 0.061 Uiso 1 1 calc R . . . .
C35 C 0.99930(17) 0.70113(14) 0.30563(14) 0.0391(3) Uani 1 1 d . . . . .
H35 H 0.9104 0.6844 0.2944 0.047 Uiso 1 1 calc R . . . .
N1 N 0.92807(12) 0.46915(10) 0.24399(11) 0.0309(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.159(2) . ?
C2 C3 1.4532(19) . ?
C3 C4 1.4082(18) . ?
C3 C23 1.4007(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.3849(18) . ?
C5 C6 1.5281(16) . ?
C5 C21 1.4035(17) . ?
C6 C7 1.5449(16) . ?
C6 C11 1.5481(18) . ?
C6 C15 1.5249(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5202(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5142(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.510(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5231(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.520(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.519(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.3843(17) . ?
C15 C20 1.3989(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.4022(17) . ?
C17 C18 1.3993(18) . ?
C17 N1 1.4159(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.3844(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.3915(17) . ?
C20 C21 1.4622(17) . ?
C21 C22 1.3921(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.3864(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.3903(18) . ?
C24 C29 1.3913(19) . ?
C24 N1 1.4230(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.3875(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(2) . ?
C30 C35 1.391(2) . ?
C30 N1 1.4212(16) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(2) . ?
C35 H35 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 C1 H1 180.0 . . ?
C1 C2 C3 178.06(16) . . ?
C4 C3 C2 121.17(12) . . ?
C23 C3 C2 118.88(12) . . ?
C23 C3 C4 119.94(12) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.25(12) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 128.85(11) . . ?
C4 C5 C21 120.18(11) . . ?
C21 C5 C6 110.95(10) . . ?
C5 C6 C7 112.50(10) . . ?
C5 C6 C11 111.98(10) . . ?
C7 C6 C11 108.69(10) . . ?
C15 C6 C5 100.87(10) . . ?
C15 C6 C7 111.75(10) . . ?
C15 C6 C11 110.93(10) . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 C6 116.12(10) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.41(12) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.92(14) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
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 . . ?
C6 C11 H11A 108.3 . . ?
C6 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 C6 115.78(10) . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.21(12) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 113.02(13) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
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 . . ?
C16 C15 C6 128.13(11) . . ?
C16 C15 C20 120.76(11) . . ?
C20 C15 C6 111.09(10) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.06(11) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 N1 119.34(11) . . ?
C18 C17 C16 119.84(11) . . ?
C18 C17 N1 120.81(11) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.93(11) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.12(11) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C21 108.68(11) . . ?
C19 C20 C15 120.28(11) . . ?
C19 C20 C21 131.01(11) . . ?
C5 C21 C20 108.40(10) . . ?
C22 C21 C5 120.81(11) . . ?
C22 C21 C20 130.75(11) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.04(12) . . ?
C23 C22 H22 120.5 . . ?
C3 C23 H23 119.6 . . ?
C22 C23 C3 120.76(12) . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C29 119.32(12) . . ?
C25 C24 N1 120.94(11) . . ?
C29 C24 N1 119.73(12) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.15(13) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.22(14) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.57(13) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.63(14) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.04(14) . . ?
C28 C29 H29 120.0 . . ?
C31 C30 N1 120.44(12) . . ?
C35 C30 C31 119.00(13) . . ?
C35 C30 N1 120.57(12) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.61(15) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.22(16) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.59(14) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.77(16) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 119.80(15) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C17 N1 C24 119.27(10) . . ?
C17 N1 C30 121.03(11) . . ?
C30 N1 C24 119.07(10) . . ?

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
C2 C3 C4 C5 177.50(12) . . . . ?
C2 C3 C23 C22 -177.41(12) . . . . ?
C3 C4 C5 C6 -177.82(12) . . . . ?
C3 C4 C5 C21 0.15(18) . . . . ?
C4 C3 C23 C22 1.18(19) . . . . ?
C4 C5 C6 C7 -62.83(17) . . . . ?
C4 C5 C6 C11 59.94(17) . . . . ?
C4 C5 C6 C15 177.96(12) . . . . ?
C4 C5 C21 C20 -177.59(11) . . . . ?
C4 C5 C21 C22 0.66(18) . . . . ?
C5 C6 C7 C8 -61.10(14) . . . . ?
C5 C6 C11 C12 54.95(15) . . . . ?
C5 C6 C15 C16 -178.65(12) . . . . ?
C5 C6 C15 C20 -0.49(13) . . . . ?
C5 C21 C22 C23 -0.55(18) . . . . ?
C6 C5 C21 C20 0.73(14) . . . . ?
C6 C5 C21 C22 178.97(11) . . . . ?
C6 C7 C8 C9 -177.51(12) . . . . ?
C6 C11 C12 C13 165.36(11) . . . . ?
C6 C15 C16 C17 178.13(11) . . . . ?
C6 C15 C20 C19 -177.32(10) . . . . ?
C6 C15 C20 C21 0.95(14) . . . . ?
C7 C6 C11 C12 179.86(11) . . . . ?
C7 C6 C15 C16 61.60(16) . . . . ?
C7 C6 C15 C20 -120.24(11) . . . . ?
C7 C8 C9 C10 173.60(14) . . . . ?
C11 C6 C7 C8 174.30(11) . . . . ?
C11 C6 C15 C16 -59.86(16) . . . . ?
C11 C6 C15 C20 118.30(11) . . . . ?
C11 C12 C13 C14 179.59(13) . . . . ?
C15 C6 C7 C8 51.55(15) . . . . ?
C15 C6 C11 C12 -56.89(14) . . . . ?
C15 C16 C17 C18 -0.97(18) . . . . ?
C15 C16 C17 N1 178.29(11) . . . . ?
C15 C20 C21 C5 -1.04(13) . . . . ?
C15 C20 C21 C22 -179.05(12) . . . . ?
C16 C15 C20 C19 0.99(18) . . . . ?
C16 C15 C20 C21 179.26(11) . . . . ?
C16 C17 C18 C19 0.71(18) . . . . ?
C16 C17 N1 C24 -41.89(17) . . . . ?
C16 C17 N1 C30 147.31(12) . . . . ?
C17 C18 C19 C20 0.40(18) . . . . ?
C18 C17 N1 C24 137.36(12) . . . . ?
C18 C17 N1 C30 -33.43(18) . . . . ?
C18 C19 C20 C15 -1.25(18) . . . . ?
C18 C19 C20 C21 -179.07(12) . . . . ?
C19 C20 C21 C5 176.98(12) . . . . ?
C19 C20 C21 C22 -1.0(2) . . . . ?
C20 C15 C16 C17 0.13(18) . . . . ?
C20 C21 C22 C23 177.25(12) . . . . ?
C21 C5 C6 C7 119.04(11) . . . . ?
C21 C5 C6 C11 -118.18(11) . . . . ?
C21 C5 C6 C15 -0.16(13) . . . . ?
C21 C22 C23 C3 -0.37(19) . . . . ?
C23 C3 C4 C5 -1.06(19) . . . . ?
C24 C25 C26 C27 0.1(2) . . . . ?
C25 C24 C29 C28 -2.9(2) . . . . ?
C25 C24 N1 C17 -45.09(17) . . . . ?
C25 C24 N1 C30 125.89(13) . . . . ?
C25 C26 C27 C28 -1.9(2) . . . . ?
C26 C27 C28 C29 1.2(2) . . . . ?
C27 C28 C29 C24 1.2(2) . . . . ?
C29 C24 C25 C26 2.24(19) . . . . ?
C29 C24 N1 C17 136.06(13) . . . . ?
C29 C24 N1 C30 -52.96(17) . . . . ?
C30 C31 C32 C33 0.2(2) . . . . ?
C31 C30 C35 C34 -1.2(2) . . . . ?
C31 C30 N1 C17 141.97(13) . . . . ?
C31 C30 N1 C24 -28.84(19) . . . . ?
C31 C32 C33 C34 -0.5(2) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C33 C34 C35 C30 0.8(2) . . . . ?
C35 C30 C31 C32 0.7(2) . . . . ?
C35 C30 N1 C17 -37.78(19) . . . . ?
C35 C30 N1 C24 151.41(13) . . . . ?
N1 C17 C18 C19 -178.54(11) . . . . ?
N1 C24 C25 C26 -176.61(12) . . . . ?
N1 C24 C29 C28 175.98(12) . . . . ?
N1 C30 C31 C32 -179.08(13) . . . . ?
N1 C30 C35 C34 178.60(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

#=== END
