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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_161121_2016_ZK_3_2
_database_code_depnum_ccdc_archive 'CCDC 1559903'
_audit_update_record             
;
2017-12-11 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H23 B11 N2 O'
_chemical_formula_weight         318.22

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   7.4039(6)
_cell_length_b                   14.0616(14)
_cell_length_c                   18.0481(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.372(7)
_cell_angle_gamma                90
_cell_volume                     1877.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1137
_cell_measurement_theta_min      2.8914
_cell_measurement_theta_max      29.5404

_exptl_crystal_description       needle
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7956
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.897
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.350
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3430
_reflns_number_gt                1793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+0.0839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3430
_refine_ls_number_parameters     266
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2265
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7022(4) 0.1506(2) -0.27928(18) 0.0790(10) Uani 1 1 d . . . . .
N2 N 0.0811(4) 0.43316(18) 0.15959(14) 0.0522(7) Uani 1 1 d D . . . .
H2 H 0.030(4) 0.462(2) 0.2020(14) 0.078 Uiso 1 1 d D U . . .
C1 C 0.6344(4) 0.1836(3) -0.23027(19) 0.0605(9) Uani 1 1 d . . . . .
C2 C 0.3383(4) 0.3129(2) -0.02334(16) 0.0423(7) Uani 1 1 d . . . . .
C3 C 0.2458(4) 0.3535(2) 0.04215(16) 0.0441(7) Uani 1 1 d . . . . .
C4 C 0.0629(4) 0.3743(2) 0.03862(17) 0.0551(9) Uani 1 1 d . . . . .
H4 H -0.0062 0.3615 -0.0044 0.066 Uiso 1 1 calc R U . . .
C5 C -0.0159(4) 0.4137(2) 0.09834(19) 0.0569(9) Uani 1 1 d . . . . .
H5 H -0.1391 0.4269 0.0959 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2560(4) 0.4131(2) 0.16508(17) 0.0548(8) Uani 1 1 d . . . . .
H6 H 0.3220 0.4266 0.2088 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3394(4) 0.3729(2) 0.10731(17) 0.0513(8) Uani 1 1 d . . . . .
H7 H 0.4619 0.3584 0.1121 0.062 Uiso 1 1 calc R U . . .
B1 B 0.5378(5) 0.2262(3) -0.1628(2) 0.0566(10) Uani 1 1 d . . . . .
B2 B 0.4289(5) 0.3373(3) -0.1687(2) 0.0596(11) Uani 1 1 d . . . . .
H2A H 0.4254 0.3803 -0.2196 0.072 Uiso 1 1 calc R U . . .
B3 B 0.6288(5) 0.3248(3) -0.1132(2) 0.0645(12) Uani 1 1 d . . . . .
H3 H 0.7552 0.3599 -0.1279 0.077 Uiso 1 1 calc R U . . .
B4 B 0.6271(5) 0.2106(3) -0.0716(2) 0.0702(12) Uani 1 1 d . . . . .
H4A H 0.7530 0.1711 -0.0593 0.084 Uiso 1 1 calc R U . . .
B5 B 0.4216(6) 0.1520(3) -0.1013(2) 0.0671(12) Uani 1 1 d . . . . .
H5A H 0.4129 0.0744 -0.1080 0.081 Uiso 1 1 calc R U . . .
B6 B 0.3007(5) 0.2324(3) -0.1613(2) 0.0605(11) Uani 1 1 d . . . . .
H6A H 0.2130 0.2068 -0.2078 0.073 Uiso 1 1 calc R U . . .
B7 B 0.2458(5) 0.3316(3) -0.1101(2) 0.0550(10) Uani 1 1 d . . . . .
H7A H 0.1206 0.3718 -0.1220 0.066 Uiso 1 1 calc R U . . .
B8 B 0.4467(5) 0.3891(3) -0.0800(2) 0.0610(11) Uani 1 1 d . . . . .
H8 H 0.4525 0.4665 -0.0718 0.073 Uiso 1 1 calc R U . . .
B9 B 0.5688(5) 0.3105(3) -0.0213(2) 0.0629(12) Uani 1 1 d . . . . .
H9 H 0.6557 0.3367 0.0252 0.075 Uiso 1 1 calc R U . . .
B10 B 0.4422(5) 0.2048(3) -0.0134(2) 0.0645(11) Uani 1 1 d . . . . .
H10 H 0.4460 0.1620 0.0377 0.077 Uiso 1 1 calc R U . . .
B11 B 0.2401(5) 0.2197(3) -0.0693(2) 0.0548(10) Uani 1 1 d . . . . .
H11 H 0.1116 0.1869 -0.0545 0.066 Uiso 1 1 calc R U . . .
O1 O 0.0124(4) 0.52738(18) 0.28235(14) 0.0902(9) Uani 1 1 d . U . . .
C8 C 0.065(3) 0.6243(18) 0.2912(9) 0.089(4) Uani 0.355(15) 1 d D U P A 1
H8A H -0.0350 0.6670 0.2798 0.106 Uiso 0.355(15) 1 calc R U P A 1
H8B H 0.1649 0.6400 0.2603 0.106 Uiso 0.355(15) 1 calc R U P A 1
C9 C 0.122(2) 0.6274(17) 0.3735(9) 0.112(5) Uani 0.355(15) 1 d D U P A 1
H9A H 0.1424 0.6912 0.3925 0.134 Uiso 0.355(15) 1 calc R U P A 1
H9B H 0.2232 0.5861 0.3868 0.134 Uiso 0.355(15) 1 calc R U P A 1
C10 C -0.065(3) 0.5853(14) 0.3919(13) 0.116(5) Uani 0.355(15) 1 d D U P A 1
H10A H -0.0745 0.5752 0.4448 0.140 Uiso 0.355(15) 1 calc R U P A 1
H10B H -0.1634 0.6253 0.3736 0.140 Uiso 0.355(15) 1 calc R U P A 1
C11 C -0.058(4) 0.4913(15) 0.3495(13) 0.079(4) Uani 0.355(15) 1 d D U P A 1
H11A H 0.0235 0.4458 0.3738 0.095 Uiso 0.355(15) 1 calc R U P A 1
H11B H -0.1765 0.4631 0.3415 0.095 Uiso 0.355(15) 1 calc R U P A 1
C8B C 0.116(2) 0.6105(10) 0.2966(6) 0.120(5) Uani 0.645(15) 1 d D U P A 2
H8B1 H 0.1049 0.6547 0.2555 0.144 Uiso 0.645(15) 1 calc R U P A 2
H8B2 H 0.2423 0.5954 0.3064 0.144 Uiso 0.645(15) 1 calc R U P A 2
C9B C 0.031(2) 0.6508(6) 0.3655(5) 0.137(4) Uani 0.645(15) 1 d D U P A 2
H9B1 H -0.0869 0.6789 0.3543 0.164 Uiso 0.645(15) 1 calc R U P A 2
H9B2 H 0.1085 0.6967 0.3911 0.164 Uiso 0.645(15) 1 calc R U P A 2
C10B C 0.017(2) 0.5568(6) 0.4090(5) 0.123(3) Uani 0.645(15) 1 d D U P A 2
H10C H 0.1338 0.5283 0.4212 0.147 Uiso 0.645(15) 1 calc R U P A 2
H10D H -0.0530 0.5626 0.4530 0.147 Uiso 0.645(15) 1 calc R U P A 2
C11B C -0.084(3) 0.5072(10) 0.3457(8) 0.116(5) Uani 0.645(15) 1 d D U P A 2
H11C H -0.0888 0.4391 0.3543 0.139 Uiso 0.645(15) 1 calc R U P A 2
H11D H -0.2071 0.5311 0.3401 0.139 Uiso 0.645(15) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.134(4) . ?
N2 C5 1.322(4) . ?
N2 C6 1.325(4) . ?
N2 H2 0.962(18) . ?
C1 B1 1.557(5) . ?
C2 C3 1.503(4) . ?
C2 B11 1.697(4) . ?
C2 B7 1.703(5) . ?
C2 B8 1.705(5) . ?
C2 B9 1.706(4) . ?
C2 B10 1.710(5) . ?
C3 C7 1.367(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.364(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.357(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
B1 B2 1.759(6) . ?
B1 B6 1.759(5) . ?
B1 B4 1.762(6) . ?
B1 B3 1.768(6) . ?
B1 B5 1.773(6) . ?
B2 B7 1.755(5) . ?
B2 B8 1.758(5) . ?
B2 B3 1.761(6) . ?
B2 B6 1.763(6) . ?
B2 H2A 1.1000 . ?
B3 B9 1.746(6) . ?
B3 B8 1.750(5) . ?
B3 B4 1.773(6) . ?
B3 H3 1.1000 . ?
B4 B9 1.737(6) . ?
B4 B10 1.762(6) . ?
B4 B5 1.792(6) . ?
B4 H4A 1.1000 . ?
B5 B10 1.752(6) . ?
B5 B11 1.763(5) . ?
B5 B6 1.781(6) . ?
B5 H5A 1.1000 . ?
B6 B7 1.731(5) . ?
B6 B11 1.747(5) . ?
B6 H6A 1.1000 . ?
B7 B11 1.738(6) . ?
B7 B8 1.759(5) . ?
B7 H7A 1.1000 . ?
B8 B9 1.756(6) . ?
B8 H8 1.1000 . ?
B9 B10 1.766(6) . ?
B9 H9 1.1000 . ?
B10 B11 1.782(6) . ?
B10 H10 1.1000 . ?
B11 H11 1.1000 . ?
O1 C11B 1.403(17) . ?
O1 C8B 1.415(13) . ?
O1 C8 1.42(2) . ?
O1 C11 1.43(3) . ?
C8 C9 1.527(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.552(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.530(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C8B C9B 1.525(9) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10B 1.542(9) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.512(9) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N2 C6 120.9(3) . . ?
C5 N2 H2 122(2) . . ?
C6 N2 H2 117(2) . . ?
N1 C1 B1 178.3(4) . . ?
C3 C2 B11 118.6(2) . . ?
C3 C2 B7 119.0(2) . . ?
B11 C2 B7 61.5(2) . . ?
C3 C2 B8 118.3(2) . . ?
B11 C2 B8 113.3(2) . . ?
B7 C2 B8 62.1(2) . . ?
C3 C2 B9 118.6(2) . . ?
B11 C2 B9 113.8(2) . . ?
B7 C2 B9 112.7(2) . . ?
B8 C2 B9 62.0(2) . . ?
C3 C2 B10 118.2(3) . . ?
B11 C2 B10 63.1(2) . . ?
B7 C2 B10 113.4(3) . . ?
B8 C2 B10 113.6(2) . . ?
B9 C2 B10 62.3(2) . . ?
C7 C3 C4 117.2(3) . . ?
C7 C3 C2 121.4(3) . . ?
C4 C3 C2 121.4(3) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N2 C5 C4 120.6(3) . . ?
N2 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N2 C6 C7 120.4(3) . . ?
N2 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C3 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C3 C7 H7 119.5 . . ?
C1 B1 B2 121.3(3) . . ?
C1 B1 B6 121.5(3) . . ?
B2 B1 B6 60.1(2) . . ?
C1 B1 B4 121.0(3) . . ?
B2 B1 B4 108.7(3) . . ?
B6 B1 B4 109.1(3) . . ?
C1 B1 B3 121.3(3) . . ?
B2 B1 B3 59.9(2) . . ?
B6 B1 B3 108.3(3) . . ?
B4 B1 B3 60.3(2) . . ?
C1 B1 B5 120.9(3) . . ?
B2 B1 B5 109.1(2) . . ?
B6 B1 B5 60.6(2) . . ?
B4 B1 B5 60.9(2) . . ?
B3 B1 B5 109.2(3) . . ?
B7 B2 B8 60.1(2) . . ?
B7 B2 B1 106.7(3) . . ?
B8 B2 B1 107.2(3) . . ?
B7 B2 B3 107.8(3) . . ?
B8 B2 B3 59.6(2) . . ?
B1 B2 B3 60.3(2) . . ?
B7 B2 B6 59.0(2) . . ?
B8 B2 B6 107.4(3) . . ?
B1 B2 B6 60.0(2) . . ?
B3 B2 B6 108.4(3) . . ?
B7 B2 H2A 122.4 . . ?
B8 B2 H2A 122.1 . . ?
B1 B2 H2A 122.2 . . ?
B3 B2 H2A 121.4 . . ?
B6 B2 H2A 121.9 . . ?
B9 B3 B8 60.3(2) . . ?
B9 B3 B2 108.1(2) . . ?
B8 B3 B2 60.1(2) . . ?
B9 B3 B1 106.5(3) . . ?
B8 B3 B1 107.2(3) . . ?
B2 B3 B1 59.8(2) . . ?
B9 B3 B4 59.1(2) . . ?
B8 B3 B4 107.7(3) . . ?
B2 B3 B4 108.1(3) . . ?
B1 B3 B4 59.7(2) . . ?
B9 B3 H3 122.2 . . ?
B8 B3 H3 121.8 . . ?
B2 B3 H3 121.4 . . ?
B1 B3 H3 122.6 . . ?
B4 B3 H3 122.0 . . ?
B9 B4 B1 107.2(3) . . ?
B9 B4 B10 60.6(2) . . ?
B1 B4 B10 107.0(3) . . ?
B9 B4 B3 59.7(2) . . ?
B1 B4 B3 60.0(2) . . ?
B10 B4 B3 108.3(3) . . ?
B9 B4 B5 107.6(3) . . ?
B1 B4 B5 59.9(2) . . ?
B10 B4 B5 59.1(2) . . ?
B3 B4 B5 108.1(3) . . ?
B9 B4 H4A 121.9 . . ?
B1 B4 H4A 122.3 . . ?
B10 B4 H4A 121.9 . . ?
B3 B4 H4A 121.4 . . ?
B5 B4 H4A 122.0 . . ?
B10 B5 B11 60.9(2) . . ?
B10 B5 B1 107.0(3) . . ?
B11 B5 B1 106.4(3) . . ?
B10 B5 B6 107.7(3) . . ?
B11 B5 B6 59.1(2) . . ?
B1 B5 B6 59.3(2) . . ?
B10 B5 B4 59.6(2) . . ?
B11 B5 B4 107.6(3) . . ?
B1 B5 B4 59.2(2) . . ?
B6 B5 B4 106.8(3) . . ?
B10 B5 H5A 121.5 . . ?
B11 B5 H5A 122.0 . . ?
B1 B5 H5A 122.9 . . ?
B6 B5 H5A 122.4 . . ?
B4 B5 H5A 122.3 . . ?
B7 B6 B11 60.0(2) . . ?
B7 B6 B1 107.7(3) . . ?
B11 B6 B1 107.8(3) . . ?
B7 B6 B2 60.3(2) . . ?
B11 B6 B2 108.5(3) . . ?
B1 B6 B2 59.9(2) . . ?
B7 B6 B5 108.1(3) . . ?
B11 B6 B5 60.0(2) . . ?
B1 B6 B5 60.1(2) . . ?
B2 B6 B5 108.6(3) . . ?
B7 B6 H6A 121.8 . . ?
B11 B6 H6A 121.7 . . ?
B1 B6 H6A 122.0 . . ?
B2 B6 H6A 121.3 . . ?
B5 B6 H6A 121.5 . . ?
C2 B7 B6 105.8(3) . . ?
C2 B7 B11 59.1(2) . . ?
B6 B7 B11 60.5(2) . . ?
C2 B7 B2 105.6(3) . . ?
B6 B7 B2 60.7(2) . . ?
B11 B7 B2 109.2(3) . . ?
C2 B7 B8 59.0(2) . . ?
B6 B7 B8 108.7(3) . . ?
B11 B7 B8 108.6(3) . . ?
B2 B7 B8 60.1(2) . . ?
C2 B7 H7A 124.2 . . ?
B6 B7 H7A 121.7 . . ?
B11 B7 H7A 120.9 . . ?
B2 B7 H7A 121.7 . . ?
B8 B7 H7A 121.3 . . ?
C2 B8 B3 105.6(3) . . ?
C2 B8 B9 59.1(2) . . ?
B3 B8 B9 59.8(2) . . ?
C2 B8 B2 105.4(3) . . ?
B3 B8 B2 60.3(2) . . ?
B9 B8 B2 107.8(3) . . ?
C2 B8 B7 58.90(19) . . ?
B3 B8 B7 108.1(3) . . ?
B9 B8 B7 107.8(3) . . ?
B2 B8 B7 59.9(2) . . ?
C2 B8 H8 124.0 . . ?
B3 B8 H8 122.1 . . ?
B9 B8 H8 121.7 . . ?
B2 B8 H8 122.2 . . ?
B7 B8 H8 121.6 . . ?
C2 B9 B4 105.9(3) . . ?
C2 B9 B3 105.7(3) . . ?
B4 B9 B3 61.2(2) . . ?
C2 B9 B8 59.0(2) . . ?
B4 B9 B8 109.0(3) . . ?
B3 B9 B8 60.0(2) . . ?
C2 B9 B10 59.0(2) . . ?
B4 B9 B10 60.4(2) . . ?
B3 B9 B10 109.3(3) . . ?
B8 B9 B10 108.5(3) . . ?
C2 B9 H9 124.2 . . ?
B4 B9 H9 121.4 . . ?
B3 B9 H9 121.5 . . ?
B8 B9 H9 121.3 . . ?
B10 B9 H9 121.0 . . ?
C2 B10 B5 105.0(3) . . ?
C2 B10 B4 104.7(3) . . ?
B5 B10 B4 61.3(2) . . ?
C2 B10 B9 58.8(2) . . ?
B5 B10 B9 108.0(3) . . ?
B4 B10 B9 59.0(2) . . ?
C2 B10 B11 58.11(19) . . ?
B5 B10 B11 59.9(2) . . ?
B4 B10 B11 108.1(3) . . ?
B9 B10 B11 106.9(3) . . ?
C2 B10 H10 124.8 . . ?
B5 B10 H10 121.7 . . ?
B4 B10 H10 122.1 . . ?
B9 B10 H10 122.2 . . ?
B11 B10 H10 122.1 . . ?
C2 B11 B7 59.4(2) . . ?
C2 B11 B6 105.3(3) . . ?
B7 B11 B6 59.6(2) . . ?
C2 B11 B5 105.1(3) . . ?
B7 B11 B5 108.5(3) . . ?
B6 B11 B5 61.0(2) . . ?
C2 B11 B10 58.8(2) . . ?
B7 B11 B10 108.2(3) . . ?
B6 B11 B10 107.9(2) . . ?
B5 B11 B10 59.2(2) . . ?
C2 B11 H11 124.2 . . ?
B7 B11 H11 121.2 . . ?
B6 B11 H11 122.1 . . ?
B5 B11 H11 122.1 . . ?
B10 B11 H11 121.8 . . ?
C11B O1 C8B 108.0(7) . . ?
C8 O1 C11 110.6(10) . . ?
O1 C8 C9 101.6(16) . . ?
O1 C8 H8A 111.5 . . ?
C9 C8 H8A 111.5 . . ?
O1 C8 H8B 111.5 . . ?
C9 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
C8 C9 C10 89.1(16) . . ?
C8 C9 H9A 113.8 . . ?
C10 C9 H9A 113.8 . . ?
C8 C9 H9B 113.8 . . ?
C10 C9 H9B 113.8 . . ?
H9A C9 H9B 111.0 . . ?
C11 C10 C9 100.0(16) . . ?
C11 C10 H10A 111.8 . . ?
C9 C10 H10A 111.8 . . ?
C11 C10 H10B 111.8 . . ?
C9 C10 H10B 111.8 . . ?
H10A C10 H10B 109.5 . . ?
O1 C11 C10 98.0(16) . . ?
O1 C11 H11A 112.2 . . ?
C10 C11 H11A 112.2 . . ?
O1 C11 H11B 112.2 . . ?
C10 C11 H11B 112.2 . . ?
H11A C11 H11B 109.8 . . ?
O1 C8B C9B 102.5(10) . . ?
O1 C8B H8B1 111.3 . . ?
C9B C8B H8B1 111.3 . . ?
O1 C8B H8B2 111.3 . . ?
C9B C8B H8B2 111.3 . . ?
H8B1 C8B H8B2 109.2 . . ?
C8B C9B C10B 97.7(9) . . ?
C8B C9B H9B1 112.2 . . ?
C10B C9B H9B1 112.2 . . ?
C8B C9B H9B2 112.2 . . ?
C10B C9B H9B2 112.2 . . ?
H9B1 C9B H9B2 109.8 . . ?
C11B C10B C9B 93.0(11) . . ?
C11B C10B H10C 113.1 . . ?
C9B C10B H10C 113.1 . . ?
C11B C10B H10D 113.1 . . ?
C9B C10B H10D 113.1 . . ?
H10C C10B H10D 110.5 . . ?
O1 C11B C10B 105.5(11) . . ?
O1 C11B H11C 110.6 . . ?
C10B C11B H11C 110.6 . . ?
O1 C11B H11D 110.6 . . ?
C10B C11B H11D 110.6 . . ?
H11C C11B H11D 108.8 . . ?

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
B11 C2 C3 C7 133.6(3) . . . . ?
B7 C2 C3 C7 -155.1(3) . . . . ?
B8 C2 C3 C7 -83.0(4) . . . . ?
B9 C2 C3 C7 -11.4(4) . . . . ?
B10 C2 C3 C7 60.6(4) . . . . ?
B11 C2 C3 C4 -47.5(4) . . . . ?
B7 C2 C3 C4 23.9(4) . . . . ?
B8 C2 C3 C4 95.9(3) . . . . ?
B9 C2 C3 C4 167.5(3) . . . . ?
B10 C2 C3 C4 -120.5(3) . . . . ?
C7 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C5 -178.1(3) . . . . ?
C6 N2 C5 C4 -1.5(5) . . . . ?
C3 C4 C5 N2 0.7(5) . . . . ?
C5 N2 C6 C7 0.7(5) . . . . ?
N2 C6 C7 C3 0.9(5) . . . . ?
C4 C3 C7 C6 -1.6(5) . . . . ?
C2 C3 C7 C6 177.4(3) . . . . ?
C1 B1 B2 B7 148.1(3) . . . . ?
B6 B1 B2 B7 37.3(3) . . . . ?
B4 B1 B2 B7 -64.5(3) . . . . ?
B3 B1 B2 B7 -101.3(3) . . . . ?
B5 B1 B2 B7 0.3(4) . . . . ?
C1 B1 B2 B8 -148.7(3) . . . . ?
B6 B1 B2 B8 100.4(3) . . . . ?
B4 B1 B2 B8 -1.3(3) . . . . ?
B3 B1 B2 B8 -38.2(2) . . . . ?
B5 B1 B2 B8 63.4(3) . . . . ?
C1 B1 B2 B3 -110.6(3) . . . . ?
B6 B1 B2 B3 138.6(3) . . . . ?
B4 B1 B2 B3 36.8(3) . . . . ?
B5 B1 B2 B3 101.6(3) . . . . ?
C1 B1 B2 B6 110.8(3) . . . . ?
B4 B1 B2 B6 -101.8(3) . . . . ?
B3 B1 B2 B6 -138.6(3) . . . . ?
B5 B1 B2 B6 -37.0(3) . . . . ?
B7 B2 B3 B9 0.5(4) . . . . ?
B8 B2 B3 B9 37.9(3) . . . . ?
B1 B2 B3 B9 -99.0(3) . . . . ?
B6 B2 B3 B9 -61.8(3) . . . . ?
B7 B2 B3 B8 -37.4(3) . . . . ?
B1 B2 B3 B8 -136.8(3) . . . . ?
B6 B2 B3 B8 -99.7(3) . . . . ?
B7 B2 B3 B1 99.5(3) . . . . ?
B8 B2 B3 B1 136.8(3) . . . . ?
B6 B2 B3 B1 37.1(2) . . . . ?
B7 B2 B3 B4 63.1(3) . . . . ?
B8 B2 B3 B4 100.4(3) . . . . ?
B1 B2 B3 B4 -36.4(2) . . . . ?
B6 B2 B3 B4 0.7(3) . . . . ?
C1 B1 B3 B9 -147.8(3) . . . . ?
B2 B1 B3 B9 101.7(3) . . . . ?
B6 B1 B3 B9 64.5(4) . . . . ?
B4 B1 B3 B9 -37.5(3) . . . . ?
B5 B1 B3 B9 0.2(4) . . . . ?
C1 B1 B3 B8 148.9(3) . . . . ?
B2 B1 B3 B8 38.4(3) . . . . ?
B6 B1 B3 B8 1.2(4) . . . . ?
B4 B1 B3 B8 -100.8(3) . . . . ?
B5 B1 B3 B8 -63.1(4) . . . . ?
C1 B1 B3 B2 110.5(4) . . . . ?
B6 B1 B3 B2 -37.1(3) . . . . ?
B4 B1 B3 B2 -139.2(3) . . . . ?
B5 B1 B3 B2 -101.5(3) . . . . ?
C1 B1 B3 B4 -110.3(4) . . . . ?
B2 B1 B3 B4 139.2(3) . . . . ?
B6 B1 B3 B4 102.0(3) . . . . ?
B5 B1 B3 B4 37.7(3) . . . . ?
C1 B1 B4 B9 148.8(3) . . . . ?
B2 B1 B4 B9 1.3(4) . . . . ?
B6 B1 B4 B9 -62.7(3) . . . . ?
B3 B1 B4 B9 37.9(3) . . . . ?
B5 B1 B4 B9 -100.7(3) . . . . ?
C1 B1 B4 B10 -147.5(3) . . . . ?
B2 B1 B4 B10 65.0(4) . . . . ?
B6 B1 B4 B10 1.1(4) . . . . ?
B3 B1 B4 B10 101.7(3) . . . . ?
B5 B1 B4 B10 -36.9(3) . . . . ?
C1 B1 B4 B3 110.8(3) . . . . ?
B2 B1 B4 B3 -36.7(2) . . . . ?
B6 B1 B4 B3 -100.6(3) . . . . ?
B5 B1 B4 B3 -138.6(3) . . . . ?
C1 B1 B4 B5 -110.6(4) . . . . ?
B2 B1 B4 B5 101.9(3) . . . . ?
B6 B1 B4 B5 38.0(3) . . . . ?
B3 B1 B4 B5 138.6(3) . . . . ?
B8 B3 B4 B9 -37.2(3) . . . . ?
B2 B3 B4 B9 -100.7(3) . . . . ?
B1 B3 B4 B9 -137.1(3) . . . . ?
B9 B3 B4 B1 137.1(3) . . . . ?
B8 B3 B4 B1 99.9(3) . . . . ?
B2 B3 B4 B1 36.5(2) . . . . ?
B9 B3 B4 B10 37.6(3) . . . . ?
B8 B3 B4 B10 0.4(4) . . . . ?
B2 B3 B4 B10 -63.1(3) . . . . ?
B1 B3 B4 B10 -99.5(3) . . . . ?
B9 B3 B4 B5 100.2(3) . . . . ?
B8 B3 B4 B5 62.9(3) . . . . ?
B2 B3 B4 B5 -0.5(3) . . . . ?
B1 B3 B4 B5 -37.0(2) . . . . ?
C1 B1 B5 B10 147.9(3) . . . . ?
B2 B1 B5 B10 -64.1(3) . . . . ?
B6 B1 B5 B10 -100.9(3) . . . . ?
B4 B1 B5 B10 37.2(3) . . . . ?
B3 B1 B5 B10 -0.3(4) . . . . ?
C1 B1 B5 B11 -148.2(3) . . . . ?
B2 B1 B5 B11 -0.2(4) . . . . ?
B6 B1 B5 B11 -37.0(3) . . . . ?
B4 B1 B5 B11 101.1(3) . . . . ?
B3 B1 B5 B11 63.6(4) . . . . ?
C1 B1 B5 B6 -111.2(3) . . . . ?
B2 B1 B5 B6 36.8(3) . . . . ?
B4 B1 B5 B6 138.1(3) . . . . ?
B3 B1 B5 B6 100.6(3) . . . . ?
C1 B1 B5 B4 110.8(3) . . . . ?
B2 B1 B5 B4 -101.3(3) . . . . ?
B6 B1 B5 B4 -138.1(3) . . . . ?
B3 B1 B5 B4 -37.4(3) . . . . ?
B9 B4 B5 B10 -37.9(3) . . . . ?
B1 B4 B5 B10 -138.0(3) . . . . ?
B3 B4 B5 B10 -100.9(3) . . . . ?
B9 B4 B5 B11 1.1(4) . . . . ?
B1 B4 B5 B11 -99.0(3) . . . . ?
B10 B4 B5 B11 39.0(3) . . . . ?
B3 B4 B5 B11 -61.9(4) . . . . ?
B9 B4 B5 B1 100.1(3) . . . . ?
B10 B4 B5 B1 138.0(3) . . . . ?
B3 B4 B5 B1 37.1(2) . . . . ?
B9 B4 B5 B6 63.2(3) . . . . ?
B1 B4 B5 B6 -36.9(2) . . . . ?
B10 B4 B5 B6 101.1(3) . . . . ?
B3 B4 B5 B6 0.2(3) . . . . ?
C1 B1 B6 B7 -148.7(3) . . . . ?
B2 B1 B6 B7 -38.2(3) . . . . ?
B4 B1 B6 B7 62.9(4) . . . . ?
B3 B1 B6 B7 -1.1(4) . . . . ?
B5 B1 B6 B7 101.1(3) . . . . ?
C1 B1 B6 B11 148.0(3) . . . . ?
B2 B1 B6 B11 -101.5(3) . . . . ?
B4 B1 B6 B11 -0.4(4) . . . . ?
B3 B1 B6 B11 -64.4(3) . . . . ?
B5 B1 B6 B11 37.8(3) . . . . ?
C1 B1 B6 B2 -110.5(4) . . . . ?
B4 B1 B6 B2 101.1(3) . . . . ?
B3 B1 B6 B2 37.0(3) . . . . ?
B5 B1 B6 B2 139.2(3) . . . . ?
C1 B1 B6 B5 110.2(4) . . . . ?
B2 B1 B6 B5 -139.2(3) . . . . ?
B4 B1 B6 B5 -38.2(3) . . . . ?
B3 B1 B6 B5 -102.2(3) . . . . ?
B8 B2 B6 B7 37.1(3) . . . . ?
B1 B2 B6 B7 137.3(3) . . . . ?
B3 B2 B6 B7 100.1(3) . . . . ?
B7 B2 B6 B11 -37.0(3) . . . . ?
B8 B2 B6 B11 0.0(4) . . . . ?
B1 B2 B6 B11 100.3(3) . . . . ?
B3 B2 B6 B11 63.0(3) . . . . ?
B7 B2 B6 B1 -137.3(3) . . . . ?
B8 B2 B6 B1 -100.2(3) . . . . ?
B3 B2 B6 B1 -37.3(2) . . . . ?
B7 B2 B6 B5 -100.7(3) . . . . ?
B8 B2 B6 B5 -63.6(3) . . . . ?
B1 B2 B6 B5 36.7(2) . . . . ?
B3 B2 B6 B5 -0.6(3) . . . . ?
B10 B5 B6 B7 -0.9(4) . . . . ?
B11 B5 B6 B7 37.2(3) . . . . ?
B1 B5 B6 B7 -100.5(3) . . . . ?
B4 B5 B6 B7 -63.6(3) . . . . ?
B10 B5 B6 B11 -38.1(3) . . . . ?
B1 B5 B6 B11 -137.7(3) . . . . ?
B4 B5 B6 B11 -100.8(3) . . . . ?
B10 B5 B6 B1 99.6(3) . . . . ?
B11 B5 B6 B1 137.7(3) . . . . ?
B4 B5 B6 B1 36.8(2) . . . . ?
B10 B5 B6 B2 63.0(3) . . . . ?
B11 B5 B6 B2 101.1(3) . . . . ?
B1 B5 B6 B2 -36.6(2) . . . . ?
B4 B5 B6 B2 0.2(3) . . . . ?
C3 C2 B7 B6 -148.7(3) . . . . ?
B11 C2 B7 B6 -40.0(2) . . . . ?
B8 C2 B7 B6 102.7(3) . . . . ?
B9 C2 B7 B6 65.7(3) . . . . ?
B10 C2 B7 B6 -2.7(3) . . . . ?
C3 C2 B7 B11 -108.7(3) . . . . ?
B8 C2 B7 B11 142.7(3) . . . . ?
B9 C2 B7 B11 105.6(3) . . . . ?
B10 C2 B7 B11 37.3(2) . . . . ?
C3 C2 B7 B2 147.9(3) . . . . ?
B11 C2 B7 B2 -103.4(3) . . . . ?
B8 C2 B7 B2 39.3(2) . . . . ?
B9 C2 B7 B2 2.3(3) . . . . ?
B10 C2 B7 B2 -66.1(3) . . . . ?
C3 C2 B7 B8 108.6(3) . . . . ?
B11 C2 B7 B8 -142.7(3) . . . . ?
B9 C2 B7 B8 -37.1(3) . . . . ?
B10 C2 B7 B8 -105.4(3) . . . . ?
B11 B6 B7 C2 39.3(2) . . . . ?
B1 B6 B7 C2 -61.4(3) . . . . ?
B2 B6 B7 C2 -99.4(3) . . . . ?
B5 B6 B7 C2 2.1(3) . . . . ?
B1 B6 B7 B11 -100.7(3) . . . . ?
B2 B6 B7 B11 -138.7(3) . . . . ?
B5 B6 B7 B11 -37.2(3) . . . . ?
B11 B6 B7 B2 138.7(3) . . . . ?
B1 B6 B7 B2 38.0(3) . . . . ?
B5 B6 B7 B2 101.5(3) . . . . ?
B11 B6 B7 B8 101.3(3) . . . . ?
B1 B6 B7 B8 0.6(4) . . . . ?
B2 B6 B7 B8 -37.4(3) . . . . ?
B5 B6 B7 B8 64.1(3) . . . . ?
B8 B2 B7 C2 -38.8(2) . . . . ?
B1 B2 B7 C2 61.8(3) . . . . ?
B3 B2 B7 C2 -1.7(3) . . . . ?
B6 B2 B7 C2 99.6(3) . . . . ?
B8 B2 B7 B6 -138.4(3) . . . . ?
B1 B2 B7 B6 -37.8(3) . . . . ?
B3 B2 B7 B6 -101.2(3) . . . . ?
B8 B2 B7 B11 -100.9(3) . . . . ?
B1 B2 B7 B11 -0.3(4) . . . . ?
B3 B2 B7 B11 -63.8(3) . . . . ?
B6 B2 B7 B11 37.4(3) . . . . ?
B1 B2 B7 B8 100.6(3) . . . . ?
B3 B2 B7 B8 37.2(3) . . . . ?
B6 B2 B7 B8 138.4(3) . . . . ?
C3 C2 B8 B3 148.2(3) . . . . ?
B11 C2 B8 B3 -66.6(3) . . . . ?
B7 C2 B8 B3 -102.0(3) . . . . ?
B9 C2 B8 B3 39.0(3) . . . . ?
B10 C2 B8 B3 2.9(4) . . . . ?
C3 C2 B8 B9 109.2(3) . . . . ?
B11 C2 B8 B9 -105.6(3) . . . . ?
B7 C2 B8 B9 -141.0(3) . . . . ?
B10 C2 B8 B9 -36.0(3) . . . . ?
C3 C2 B8 B2 -149.0(3) . . . . ?
B11 C2 B8 B2 -3.8(3) . . . . ?
B7 C2 B8 B2 -39.2(2) . . . . ?
B9 C2 B8 B2 101.8(3) . . . . ?
B10 C2 B8 B2 65.8(3) . . . . ?
C3 C2 B8 B7 -109.8(3) . . . . ?
B11 C2 B8 B7 35.4(2) . . . . ?
B9 C2 B8 B7 141.0(3) . . . . ?
B10 C2 B8 B7 104.9(3) . . . . ?
B9 B3 B8 C2 -38.7(3) . . . . ?
B2 B3 B8 C2 99.1(3) . . . . ?
B1 B3 B8 C2 60.9(3) . . . . ?
B4 B3 B8 C2 -2.0(4) . . . . ?
B2 B3 B8 B9 137.8(3) . . . . ?
B1 B3 B8 B9 99.6(3) . . . . ?
B4 B3 B8 B9 36.7(3) . . . . ?
B9 B3 B8 B2 -137.8(3) . . . . ?
B1 B3 B8 B2 -38.2(3) . . . . ?
B4 B3 B8 B2 -101.1(3) . . . . ?
B9 B3 B8 B7 -100.4(3) . . . . ?
B2 B3 B8 B7 37.3(3) . . . . ?
B1 B3 B8 B7 -0.9(4) . . . . ?
B4 B3 B8 B7 -63.7(4) . . . . ?
B7 B2 B8 C2 38.7(2) . . . . ?
B1 B2 B8 C2 -61.0(3) . . . . ?
B3 B2 B8 C2 -99.4(3) . . . . ?
B6 B2 B8 C2 2.1(3) . . . . ?
B7 B2 B8 B3 138.2(3) . . . . ?
B1 B2 B8 B3 38.5(3) . . . . ?
B6 B2 B8 B3 101.6(3) . . . . ?
B7 B2 B8 B9 100.6(3) . . . . ?
B1 B2 B8 B9 0.9(3) . . . . ?
B3 B2 B8 B9 -37.6(3) . . . . ?
B6 B2 B8 B9 64.0(3) . . . . ?
B1 B2 B8 B7 -99.7(3) . . . . ?
B3 B2 B8 B7 -138.2(3) . . . . ?
B6 B2 B8 B7 -36.6(3) . . . . ?
B6 B7 B8 C2 -97.5(3) . . . . ?
B11 B7 B8 C2 -33.3(2) . . . . ?
B2 B7 B8 C2 -135.2(3) . . . . ?
C2 B7 B8 B3 97.7(3) . . . . ?
B6 B7 B8 B3 0.2(4) . . . . ?
B11 B7 B8 B3 64.4(3) . . . . ?
B2 B7 B8 B3 -37.5(3) . . . . ?
C2 B7 B8 B9 34.5(2) . . . . ?
B6 B7 B8 B9 -63.0(3) . . . . ?
B11 B7 B8 B9 1.3(3) . . . . ?
B2 B7 B8 B9 -100.7(3) . . . . ?
C2 B7 B8 B2 135.2(3) . . . . ?
B6 B7 B8 B2 37.7(3) . . . . ?
B11 B7 B8 B2 101.9(3) . . . . ?
C3 C2 B9 B4 148.3(3) . . . . ?
B11 C2 B9 B4 1.8(4) . . . . ?
B7 C2 B9 B4 -65.8(3) . . . . ?
B8 C2 B9 B4 -103.0(3) . . . . ?
B10 C2 B9 B4 39.5(3) . . . . ?
C3 C2 B9 B3 -147.8(3) . . . . ?
B11 C2 B9 B3 65.6(4) . . . . ?
B7 C2 B9 B3 -2.0(4) . . . . ?
B8 C2 B9 B3 -39.1(3) . . . . ?
B10 C2 B9 B3 103.4(3) . . . . ?
C3 C2 B9 B8 -108.7(3) . . . . ?
B11 C2 B9 B8 104.7(3) . . . . ?
B7 C2 B9 B8 37.1(3) . . . . ?
B10 C2 B9 B8 142.5(3) . . . . ?
C3 C2 B9 B10 108.8(3) . . . . ?
B11 C2 B9 B10 -37.8(3) . . . . ?
B7 C2 B9 B10 -105.4(3) . . . . ?
B8 C2 B9 B10 -142.5(3) . . . . ?
B1 B4 B9 C2 61.4(3) . . . . ?
B10 B4 B9 C2 -38.8(3) . . . . ?
B3 B4 B9 C2 99.5(3) . . . . ?
B5 B4 B9 C2 -1.7(4) . . . . ?
B1 B4 B9 B3 -38.1(3) . . . . ?
B10 B4 B9 B3 -138.3(3) . . . . ?
B5 B4 B9 B3 -101.1(3) . . . . ?
B1 B4 B9 B8 -0.7(4) . . . . ?
B10 B4 B9 B8 -100.9(3) . . . . ?
B3 B4 B9 B8 37.4(3) . . . . ?
B5 B4 B9 B8 -63.7(4) . . . . ?
B1 B4 B9 B10 100.2(3) . . . . ?
B3 B4 B9 B10 138.3(3) . . . . ?
B5 B4 B9 B10 37.2(3) . . . . ?
B8 B3 B9 C2 38.6(3) . . . . ?
B2 B3 B9 C2 0.8(4) . . . . ?
B1 B3 B9 C2 -62.1(3) . . . . ?
B4 B3 B9 C2 -99.8(3) . . . . ?
B8 B3 B9 B4 138.4(3) . . . . ?
B2 B3 B9 B4 100.6(3) . . . . ?
B1 B3 B9 B4 37.8(3) . . . . ?
B2 B3 B9 B8 -37.8(3) . . . . ?
B1 B3 B9 B8 -100.7(3) . . . . ?
B4 B3 B9 B8 -138.4(3) . . . . ?
B8 B3 B9 B10 100.7(3) . . . . ?
B2 B3 B9 B10 62.9(4) . . . . ?
B1 B3 B9 B10 0.0(4) . . . . ?
B4 B3 B9 B10 -37.8(3) . . . . ?
B3 B8 B9 C2 -135.5(3) . . . . ?
B2 B8 B9 C2 -97.7(3) . . . . ?
B7 B8 B9 C2 -34.5(2) . . . . ?
C2 B8 B9 B4 97.5(3) . . . . ?
B3 B8 B9 B4 -37.9(3) . . . . ?
B2 B8 B9 B4 -0.1(3) . . . . ?
B7 B8 B9 B4 63.1(3) . . . . ?
C2 B8 B9 B3 135.5(3) . . . . ?
B2 B8 B9 B3 37.8(3) . . . . ?
B7 B8 B9 B3 101.0(3) . . . . ?
C2 B8 B9 B10 33.4(2) . . . . ?
B3 B8 B9 B10 -102.1(3) . . . . ?
B2 B8 B9 B10 -64.3(3) . . . . ?
B7 B8 B9 B10 -1.1(3) . . . . ?
C3 C2 B10 B5 148.4(3) . . . . ?
B11 C2 B10 B5 38.8(2) . . . . ?
B7 C2 B10 B5 2.2(3) . . . . ?
B8 C2 B10 B5 -66.3(3) . . . . ?
B9 C2 B10 B5 -102.2(3) . . . . ?
C3 C2 B10 B4 -147.9(3) . . . . ?
B11 C2 B10 B4 102.5(3) . . . . ?
B7 C2 B10 B4 65.8(3) . . . . ?
B8 C2 B10 B4 -2.7(4) . . . . ?
B9 C2 B10 B4 -38.6(3) . . . . ?
C3 C2 B10 B9 -109.3(3) . . . . ?
B11 C2 B10 B9 141.0(3) . . . . ?
B7 C2 B10 B9 104.4(3) . . . . ?
B8 C2 B10 B9 35.9(3) . . . . ?
C3 C2 B10 B11 109.6(3) . . . . ?
B7 C2 B10 B11 -36.6(2) . . . . ?
B8 C2 B10 B11 -105.1(3) . . . . ?
B9 C2 B10 B11 -141.0(3) . . . . ?
B11 B5 B10 C2 -38.0(2) . . . . ?
B1 B5 B10 C2 61.8(3) . . . . ?
B6 B5 B10 C2 -0.7(3) . . . . ?
B4 B5 B10 C2 98.7(3) . . . . ?
B11 B5 B10 B4 -136.7(3) . . . . ?
B1 B5 B10 B4 -37.0(3) . . . . ?
B6 B5 B10 B4 -99.5(3) . . . . ?
B11 B5 B10 B9 -99.5(3) . . . . ?
B1 B5 B10 B9 0.3(4) . . . . ?
B6 B5 B10 B9 -62.2(3) . . . . ?
B4 B5 B10 B9 37.2(3) . . . . ?
B1 B5 B10 B11 99.7(3) . . . . ?
B6 B5 B10 B11 37.3(3) . . . . ?
B4 B5 B10 B11 136.7(3) . . . . ?
B9 B4 B10 C2 38.5(3) . . . . ?
B1 B4 B10 C2 -62.1(4) . . . . ?
B3 B4 B10 C2 1.3(4) . . . . ?
B5 B4 B10 C2 -99.3(3) . . . . ?
B9 B4 B10 B5 137.8(3) . . . . ?
B1 B4 B10 B5 37.3(3) . . . . ?
B3 B4 B10 B5 100.6(3) . . . . ?
B1 B4 B10 B9 -100.5(3) . . . . ?
B3 B4 B10 B9 -37.2(3) . . . . ?
B5 B4 B10 B9 -137.8(3) . . . . ?
B9 B4 B10 B11 99.2(3) . . . . ?
B1 B4 B10 B11 -1.3(4) . . . . ?
B3 B4 B10 B11 62.0(4) . . . . ?
B5 B4 B10 B11 -38.6(3) . . . . ?
B4 B9 B10 C2 -135.3(3) . . . . ?
B3 B9 B10 C2 -97.1(3) . . . . ?
B8 B9 B10 C2 -33.4(2) . . . . ?
C2 B9 B10 B5 97.0(3) . . . . ?
B4 B9 B10 B5 -38.3(3) . . . . ?
B3 B9 B10 B5 -0.1(4) . . . . ?
B8 B9 B10 B5 63.6(3) . . . . ?
C2 B9 B10 B4 135.3(3) . . . . ?
B3 B9 B10 B4 38.1(3) . . . . ?
B8 B9 B10 B4 101.9(3) . . . . ?
C2 B9 B10 B11 33.9(2) . . . . ?
B4 B9 B10 B11 -101.3(3) . . . . ?
B3 B9 B10 B11 -63.2(3) . . . . ?
B8 B9 B10 B11 0.5(3) . . . . ?
C3 C2 B11 B7 109.5(3) . . . . ?
B8 C2 B11 B7 -35.7(3) . . . . ?
B9 C2 B11 B7 -104.0(3) . . . . ?
B10 C2 B11 B7 -141.4(3) . . . . ?
C3 C2 B11 B6 148.9(3) . . . . ?
B7 C2 B11 B6 39.5(2) . . . . ?
B8 C2 B11 B6 3.8(3) . . . . ?
B9 C2 B11 B6 -64.5(3) . . . . ?
B10 C2 B11 B6 -102.0(3) . . . . ?
C3 C2 B11 B5 -147.6(3) . . . . ?
B7 C2 B11 B5 102.9(3) . . . . ?
B8 C2 B11 B5 67.2(3) . . . . ?
B9 C2 B11 B5 -1.1(4) . . . . ?
B10 C2 B11 B5 -38.5(3) . . . . ?
C3 C2 B11 B10 -109.1(3) . . . . ?
B7 C2 B11 B10 141.4(3) . . . . ?
B8 C2 B11 B10 105.8(3) . . . . ?
B9 C2 B11 B10 37.5(3) . . . . ?
B6 B7 B11 C2 134.7(3) . . . . ?
B2 B7 B11 C2 97.1(3) . . . . ?
B8 B7 B11 C2 33.2(2) . . . . ?
C2 B7 B11 B6 -134.7(3) . . . . ?
B2 B7 B11 B6 -37.6(3) . . . . ?
B8 B7 B11 B6 -101.5(3) . . . . ?
C2 B7 B11 B5 -96.9(3) . . . . ?
B6 B7 B11 B5 37.8(3) . . . . ?
B2 B7 B11 B5 0.2(4) . . . . ?
B8 B7 B11 B5 -63.7(3) . . . . ?
C2 B7 B11 B10 -34.2(2) . . . . ?
B6 B7 B11 B10 100.5(3) . . . . ?
B2 B7 B11 B10 63.0(3) . . . . ?
B8 B7 B11 B10 -0.9(3) . . . . ?
B7 B6 B11 C2 -39.4(2) . . . . ?
B1 B6 B11 C2 61.2(3) . . . . ?
B2 B6 B11 C2 -2.2(3) . . . . ?
B5 B6 B11 C2 99.0(3) . . . . ?
B1 B6 B11 B7 100.6(3) . . . . ?
B2 B6 B11 B7 37.2(3) . . . . ?
B5 B6 B11 B7 138.4(3) . . . . ?
B7 B6 B11 B5 -138.4(3) . . . . ?
B1 B6 B11 B5 -37.8(3) . . . . ?
B2 B6 B11 B5 -101.2(3) . . . . ?
B7 B6 B11 B10 -101.0(3) . . . . ?
B1 B6 B11 B10 -0.4(4) . . . . ?
B2 B6 B11 B10 -63.8(3) . . . . ?
B5 B6 B11 B10 37.4(3) . . . . ?
B10 B5 B11 C2 38.3(3) . . . . ?
B1 B5 B11 C2 -62.3(3) . . . . ?
B6 B5 B11 C2 -99.4(3) . . . . ?
B4 B5 B11 C2 0.0(4) . . . . ?
B10 B5 B11 B7 100.6(3) . . . . ?
B1 B5 B11 B7 0.0(4) . . . . ?
B6 B5 B11 B7 -37.2(3) . . . . ?
B4 B5 B11 B7 62.2(4) . . . . ?
B10 B5 B11 B6 137.8(3) . . . . ?
B1 B5 B11 B6 37.2(3) . . . . ?
B4 B5 B11 B6 99.4(3) . . . . ?
B1 B5 B11 B10 -100.6(3) . . . . ?
B6 B5 B11 B10 -137.8(3) . . . . ?
B4 B5 B11 B10 -38.4(3) . . . . ?
B5 B10 B11 C2 -135.6(3) . . . . ?
B4 B10 B11 C2 -96.3(3) . . . . ?
B9 B10 B11 C2 -34.2(2) . . . . ?
C2 B10 B11 B7 34.4(2) . . . . ?
B5 B10 B11 B7 -101.2(3) . . . . ?
B4 B10 B11 B7 -61.9(3) . . . . ?
B9 B10 B11 B7 0.2(3) . . . . ?
C2 B10 B11 B6 97.4(3) . . . . ?
B5 B10 B11 B6 -38.2(3) . . . . ?
B4 B10 B11 B6 1.1(4) . . . . ?
B9 B10 B11 B6 63.2(3) . . . . ?
C2 B10 B11 B5 135.6(3) . . . . ?
B4 B10 B11 B5 39.3(3) . . . . ?
B9 B10 B11 B5 101.4(3) . . . . ?
C11 O1 C8 C9 31(2) . . . . ?
O1 C8 C9 C10 -54(2) . . . . ?
C8 C9 C10 C11 60(3) . . . . ?
C8 O1 C11 C10 9(2) . . . . ?
C9 C10 C11 O1 -44(3) . . . . ?
C11B O1 C8B C9B -14.8(15) . . . . ?
O1 C8B C9B C10B 44.4(19) . . . . ?
C8B C9B C10B C11B -54(2) . . . . ?
C8B O1 C11B C10B -21.9(14) . . . . ?
C9B C10B C11B O1 47.6(17) . . . . ?

_refine_diff_density_max         0.206
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1559907'
_audit_update_record             
;
2017-12-11 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H12 B11 O4, C8 H20 N'
_chemical_formula_sum            'C11 H32 B11 N O4'
_chemical_formula_weight         361.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 B1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   12.3385(9)
_cell_length_b                   12.3385(9)
_cell_length_c                   13.745(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2092.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6145
_cell_measurement_theta_min      3.2956
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6595
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.344
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   52.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.5621   38.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00   13.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.5621  -77.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -83.00   12.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.5621  -38.0000   90.0000 95
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0570372000
_diffrn_orient_matrix_UB_12      0.0038448000
_diffrn_orient_matrix_UB_13      -0.0052940000
_diffrn_orient_matrix_UB_21      -0.0031440000
_diffrn_orient_matrix_UB_22      0.0294593000
_diffrn_orient_matrix_UB_23      0.0442577000
_diffrn_orient_matrix_UB_31      0.0062728000
_diffrn_orient_matrix_UB_32      0.0492156000
_diffrn_orient_matrix_UB_33      -0.0260381000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                777
_reflns_number_total             994
_reflns_odcompleteness_completeness 99.64
_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 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         994
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.110
_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)+(0.0723P)²+0.9610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1529
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Shared sites
{C1, B1A}
3. Restrained distances
 O2-H2
 0.83 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(B1A)
5. Others
 Fixed Sof: C1(0.25) B1A(0.25) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5)
 H4B(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5) H5BD(0.5) H5BE(0.5) H5BF(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
6.b Me refined with riding coordinates:
 C5(H5AA,H5AB,H5AC), C5(H5BD,H5BE,H5BF)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
O1 O -0.00821(15) 0.18099(15) 0.5000 0.0737(8) Uani 1 2 d S T P . .
O2 O 0.16229(15) 0.22797(16) 0.5000 0.0773(8) Uani 1 2 d DS T P . .
H2 H 0.167(3) 0.1588(16) 0.5000 0.096(12) Uiso 1 2 d DS T P . .
C1 C 0.0334(2) 0.3740(2) 0.5000 0.0435(7) Uani 0.5 2 d S T P . .
B1A B 0.0334(2) 0.3740(2) 0.5000 0.0435(7) Uani 0.5 2 d S T P . .
C2 C 0.0592(2) 0.2521(2) 0.5000 0.0477(7) Uani 1 2 d S T P . .
B1 B 0.05228(19) 0.45089(19) 0.39499(16) 0.0545(6) Uani 1 1 d . . . . .
B2 B 0.1341(2) 0.4721(3) 0.5000 0.0518(8) Uani 1 2 d S T P . .
B3 B -0.08075(17) 0.41645(18) 0.56456(18) 0.0556(6) Uani 1 1 d . . . . .
N1 N 0.0000 0.0000 0.2173(2) 0.0509(8) Uani 1 4 d S T P . .
C3 C -0.0676(4) 0.0705(4) 0.1523(4) 0.0838(15) Uani 0.5 1 d . . . A 1
H3A H -0.1125 0.0257 0.1106 0.101 Uiso 0.5 1 calc R . . A 1
H3B H -0.0208 0.1142 0.1112 0.101 Uiso 0.5 1 calc R . . A 1
C4 C -0.0676(5) 0.0716(4) 0.2821(4) 0.0907(16) Uani 0.5 1 d . . . A 2
H4A H -0.0206 0.1155 0.3227 0.109 Uiso 0.5 1 calc R . . A 2
H4B H -0.1121 0.0271 0.3244 0.109 Uiso 0.5 1 calc R . . A 2
C5 C -0.1435(3) 0.1487(3) 0.2178(4) 0.1506(18) Uani 1 1 d . . . . .
H5AA H -0.1867 0.1937 0.1761 0.226 Uiso 0.5 1 calc R . . A 1
H5AB H -0.1902 0.1052 0.2578 0.226 Uiso 0.5 1 calc R . . A 1
H5AC H -0.0988 0.1934 0.2584 0.226 Uiso 0.5 1 calc R . . A 1
H5BD H -0.1862 0.1938 0.2598 0.226 Uiso 0.5 1 calc R . . A 2
H5BE H -0.0993 0.1933 0.1766 0.226 Uiso 0.5 1 calc R . . A 2
H5BF H -0.1907 0.1050 0.1784 0.226 Uiso 0.5 1 calc R . . A 2
H1 H 0.0900(16) 0.4162(16) 0.3311(17) 0.069(6) Uiso 1 1 d . . . . .
H2A H 0.217(2) 0.447(2) 0.5000 0.058(7) Uiso 1 2 d S T P . .
H3 H -0.1264(17) 0.3560(18) 0.6057(16) 0.074(6) Uiso 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
O1 C2 1.209(3) . ?
O2 H2 0.855(19) . ?
O2 C2 1.307(3) . ?
C1 C2 1.537(4) . ?
C1 B1 1.743(3) 11_556 ?
C1 B1 1.743(3) . ?
C1 B2 1.734(4) . ?
C1 B3 1.745(3) 11_556 ?
C1 B3 1.745(3) . ?
B1 B1 1.770(5) 3_565 ?
B1 B2 1.781(3) . ?
B1 B3 1.784(3) 11_556 ?
B1 B3 1.764(3) 9_566 ?
B1 H1 1.08(2) . ?
B2 B1 1.781(3) 11_556 ?
B2 B3 1.764(4) 3_565 ?
B2 B3 1.764(4) 9_566 ?
B2 H2A 1.06(3) . ?
B3 B1 1.764(3) 9_566 ?
B3 B1 1.784(3) 11_556 ?
B3 B2 1.764(4) 9_566 ?
B3 B3 1.775(5) 11_556 ?
B3 H3 1.09(2) . ?
N1 C3 1.500(5) 4 ?
N1 C3 1.500(5) 3 ?
N1 C3 1.500(5) 2 ?
N1 C3 1.500(5) . ?
N1 C4 1.507(5) 2 ?
N1 C4 1.507(5) . ?
N1 C4 1.507(5) 3 ?
N1 C4 1.507(5) 4 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C5 1.618(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.601(7) . ?
C5 H5AA 0.9600 . ?
C5 H5AB 0.9600 . ?
C5 H5AC 0.9600 . ?
C5 H5BD 0.9600 . ?
C5 H5BE 0.9600 . ?
C5 H5BF 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O2 H2 107(3) . . ?
C2 C1 B1 120.33(12) . 11_556 ?
C2 C1 B1 120.33(12) . . ?
C2 C1 B2 122.3(2) . . ?
C2 C1 B3 117.42(17) . 11_556 ?
C2 C1 B3 117.42(17) . . ?
B1 C1 B1 111.8(2) . 11_556 ?
B1 C1 B3 111.43(17) 11_556 11_556 ?
B1 C1 B3 111.43(17) . . ?
B1 C1 B3 61.53(12) . 11_556 ?
B1 C1 B3 61.53(12) 11_556 . ?
B2 C1 B1 61.61(11) . . ?
B2 C1 B1 61.61(11) . 11_556 ?
B2 C1 B3 111.64(18) . 11_556 ?
B2 C1 B3 111.64(18) . . ?
B3 C1 B3 61.11(19) 11_556 . ?
O1 C2 O2 120.3(2) . . ?
O1 C2 C1 124.6(2) . . ?
O2 C2 C1 115.1(2) . . ?
C1 B1 B1 105.99(14) . 3_565 ?
C1 B1 B2 58.95(13) . . ?
C1 B1 B3 105.70(16) . 9_566 ?
C1 B1 B3 59.30(13) . 11_556 ?
C1 B1 H1 121.0(11) . . ?
B1 B1 B2 108.23(16) 3_565 . ?
B1 B1 B3 59.51(15) 3_565 11_556 ?
B1 B1 H1 125.7(11) 3_565 . ?
B2 B1 B3 107.68(16) . 11_556 ?
B2 B1 H1 118.2(11) . . ?
B3 B1 B1 60.65(15) 9_566 3_565 ?
B3 B1 B2 59.71(15) 9_566 . ?
B3 B1 B3 107.81(16) 9_566 11_556 ?
B3 B1 H1 123.7(11) 11_556 . ?
B3 B1 H1 122.5(11) 9_566 . ?
C1 B2 B1 59.44(11) . 11_556 ?
C1 B2 B1 59.44(11) . . ?
C1 B2 B3 106.07(18) . 3_565 ?
C1 B2 B3 106.07(18) . 9_566 ?
C1 B2 H2A 119.1(15) . . ?
B1 B2 B1 108.3(2) . 11_556 ?
B1 B2 H2A 120.1(6) 11_556 . ?
B1 B2 H2A 120.1(6) . . ?
B3 B2 B1 59.68(13) 3_565 11_556 ?
B3 B2 B1 59.68(13) 9_566 . ?
B3 B2 B1 108.09(19) 3_565 . ?
B3 B2 B1 108.09(19) 9_566 11_556 ?
B3 B2 B3 60.4(2) 3_565 9_566 ?
B3 B2 H2A 125.5(12) 9_566 . ?
B3 B2 H2A 125.5(12) 3_565 . ?
C1 B3 B1 59.17(11) . 11_556 ?
C1 B3 B1 106.14(16) . 9_566 ?
C1 B3 B2 106.23(16) . 9_566 ?
C1 B3 B3 59.44(9) . 11_556 ?
C1 B3 H3 118.4(11) . . ?
B1 B3 B1 59.84(15) 9_566 11_556 ?
B1 B3 B2 60.62(13) 9_566 9_566 ?
B1 B3 B3 108.38(11) 9_566 11_556 ?
B1 B3 H3 124.9(11) 9_566 . ?
B1 B3 H3 118.4(11) 11_556 . ?
B2 B3 B1 108.31(16) 9_566 11_556 ?
B2 B3 B3 59.81(10) 9_566 11_556 ?
B2 B3 H3 126.9(11) 9_566 . ?
B3 B3 B1 108.16(11) 11_556 11_556 ?
B3 B3 H3 121.2(11) 11_556 . ?
C3 N1 C3 69.2(3) 4 . ?
C3 N1 C3 69.2(3) 2 . ?
C3 N1 C3 69.2(3) 4 3 ?
C3 N1 C3 106.9(5) . 3 ?
C3 N1 C3 106.9(5) 2 4 ?
C3 N1 C3 69.2(3) 2 3 ?
C4 N1 C4 107.5(5) 4 2 ?
C4 N1 C4 69.5(3) 4 . ?
C4 N1 C4 107.5(5) . 3 ?
C4 N1 C4 69.5(3) . 2 ?
C4 N1 C4 69.5(3) 4 3 ?
C4 N1 C4 69.5(3) 2 3 ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
N1 C3 C5 109.6(4) . . ?
H3A C3 H3B 108.2 . . ?
C5 C3 H3A 109.7 . . ?
C5 C3 H3B 109.7 . . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
N1 C4 C5 110.2(4) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C5 H5AA 109.5 . . ?
C3 C5 H5AB 109.5 . . ?
C3 C5 H5AC 109.5 . . ?
C4 C5 H5BD 109.5 . . ?
C4 C5 H5BE 109.5 . . ?
C4 C5 H5BF 109.5 . . ?
H5AA C5 H5AB 109.5 . . ?
H5AA C5 H5AC 109.5 . . ?
H5AB C5 H5AC 109.5 . . ?
H5BD C5 H5BE 109.5 . . ?
H5BD C5 H5BF 109.5 . . ?
H5BE C5 H5BF 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
C1 B1 B2 B1 -35.18(19) . . . 11_556 ?
C1 B1 B2 B3 -135.86(18) . . . 9_566 ?
C1 B1 B2 B3 -98.36(18) . . . 3_565 ?
C2 C1 B1 B1 145.2(2) . . . 3_565 ?
C2 C1 B1 B2 -112.8(2) . . . . ?
C2 C1 B1 B3 106.8(2) . . . 11_556 ?
C2 C1 B1 B3 -151.47(19) . . . 9_566 ?
C2 C1 B2 B1 109.72(11) . . . . ?
C2 C1 B2 B1 -109.72(11) . . . 11_556 ?
C2 C1 B2 B3 148.44(11) . . . 9_566 ?
C2 C1 B2 B3 -148.44(11) . . . 3_565 ?
C2 C1 B3 B1 150.03(14) . . . 9_566 ?
C2 C1 B3 B1 111.46(14) . . . 11_556 ?
C2 C1 B3 B2 -146.57(14) . . . 9_566 ?
C2 C1 B3 B3 -107.83(15) . . . 11_556 ?
B1 C1 C2 O1 -106.36(17) . . . . ?
B1 C1 C2 O1 106.36(17) 11_556 . . . ?
B1 C1 C2 O2 -73.64(17) 11_556 . . . ?
B1 C1 C2 O2 73.64(17) . . . . ?
B1 C1 B1 B1 -65.0(3) 11_556 . . 3_565 ?
B1 C1 B1 B2 37.0(2) 11_556 . . . ?
B1 C1 B1 B3 -103.3(2) 11_556 . . 11_556 ?
B1 C1 B1 B3 -1.6(3) 11_556 . . 9_566 ?
B1 C1 B2 B1 140.6(2) . . . 11_556 ?
B1 C1 B2 B1 -140.6(2) 11_556 . . . ?
B1 C1 B2 B3 -101.84(18) 11_556 . . 9_566 ?
B1 C1 B2 B3 38.72(14) . . . 9_566 ?
B1 C1 B2 B3 101.84(18) . . . 3_565 ?
B1 C1 B2 B3 -38.72(14) 11_556 . . 3_565 ?
B1 C1 B3 B1 -65.4(2) . . . 9_566 ?
B1 C1 B3 B1 -104.0(2) . . . 11_556 ?
B1 C1 B3 B1 38.57(14) 11_556 . . 9_566 ?
B1 C1 B3 B2 101.96(17) 11_556 . . 9_566 ?
B1 C1 B3 B2 -2.0(2) . . . 9_566 ?
B1 C1 B3 B3 36.74(10) . . . 11_556 ?
B1 C1 B3 B3 140.70(13) 11_556 . . 11_556 ?
B1 B1 B2 C1 98.1(2) 3_565 . . . ?
B1 B1 B2 B1 62.9(3) 3_565 . . 11_556 ?
B1 B1 B2 B3 -0.3(2) 3_565 . . 3_565 ?
B1 B1 B2 B3 -37.81(17) 3_565 . . 9_566 ?
B2 C1 C2 O1 180.0 . . . . ?
B2 C1 C2 O2 0.0 . . . . ?
B2 C1 B1 B1 -102.0(2) . . . 3_565 ?
B2 C1 B1 B3 -140.34(19) . . . 11_556 ?
B2 C1 B1 B3 -38.65(17) . . . 9_566 ?
B2 C1 B3 B1 -37.16(13) . . . 11_556 ?
B2 C1 B3 B1 1.41(19) . . . 9_566 ?
B2 C1 B3 B2 64.81(17) . . . 9_566 ?
B2 C1 B3 B3 103.54(14) . . . 11_556 ?
B3 C1 C2 O1 34.94(12) . . . . ?
B3 C1 C2 O1 -34.94(12) 11_556 . . . ?
B3 C1 C2 O2 145.06(12) 11_556 . . . ?
B3 C1 C2 O2 -145.06(12) . . . . ?
B3 C1 B1 B1 1.8(2) . . . 3_565 ?
B3 C1 B1 B1 38.37(17) 11_556 . . 3_565 ?
B3 C1 B1 B2 103.78(19) . . . . ?
B3 C1 B1 B2 140.34(19) 11_556 . . . ?
B3 C1 B1 B3 65.1(2) . . . 9_566 ?
B3 C1 B1 B3 101.69(15) 11_556 . . 9_566 ?
B3 C1 B1 B3 -36.57(15) . . . 11_556 ?
B3 C1 B2 B1 -103.44(17) . . . . ?
B3 C1 B2 B1 37.13(15) . . . 11_556 ?
B3 C1 B2 B1 -37.13(15) 11_556 . . . ?
B3 C1 B2 B1 103.44(17) 11_556 . . 11_556 ?
B3 C1 B2 B3 1.60(15) 11_556 . . 9_566 ?
B3 C1 B2 B3 64.71(17) 11_556 . . 3_565 ?
B3 C1 B2 B3 -1.60(15) . . . 3_565 ?
B3 C1 B2 B3 -64.71(17) . . . 9_566 ?
B3 C1 B3 B1 -102.13(14) 11_556 . . 9_566 ?
B3 C1 B3 B1 -140.70(13) 11_556 . . 11_556 ?
B3 C1 B3 B2 -38.74(18) 11_556 . . 9_566 ?
B3 B1 B2 C1 35.17(17) 11_556 . . . ?
B3 B1 B2 C1 135.86(18) 9_566 . . . ?
B3 B1 B2 B1 100.7(2) 9_566 . . 11_556 ?
B3 B1 B2 B1 0.0(3) 11_556 . . 11_556 ?
B3 B1 B2 B3 -100.70(16) 11_556 . . 9_566 ?
B3 B1 B2 B3 -63.2(2) 11_556 . . 3_565 ?
B3 B1 B2 B3 37.50(16) 9_566 . . 3_565 ?
C3 N1 C3 C5 -121.2(5) 4 . . . ?
C3 N1 C3 C5 179.6(4) 3 . . . ?
C3 N1 C3 C5 120.4(5) 2 . . . ?
C4 N1 C4 C5 121.7(5) 4 . . . ?
C4 N1 C4 C5 -178.9(5) 3 . . . ?
C4 N1 C4 C5 -119.5(5) 2 . . . ?

_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_170111_zk_2_2nd
_database_code_depnum_ccdc_archive 'CCDC 1559905'
_audit_update_record             
;
2017-12-11 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H31 B22 N2, 2(C4 H10 N0.5)'
_chemical_formula_sum            'C20 H51 B22 N3'
_chemical_formula_weight         571.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 b1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      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                   10.2902(11)
_cell_length_b                   10.7001(12)
_cell_length_c                   16.1214(14)
_cell_angle_alpha                73.928(9)
_cell_angle_beta                 86.356(8)
_cell_angle_gamma                88.275(9)
_cell_volume                     1702.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1376
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      29.4258
_cell_measurement_theta_min      2.7796
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.1176
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11101
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.785
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -28.00   61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -12.7183   38.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -79.00   14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -12.7183  -38.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -91.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -12.7183  -77.0000  150.0000 112
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0014977000
_diffrn_orient_matrix_UB_12      -0.0210926000
_diffrn_orient_matrix_UB_13      0.0458121000
_diffrn_orient_matrix_UB_21      -0.0429040000
_diffrn_orient_matrix_UB_22      0.0523053000
_diffrn_orient_matrix_UB_23      0.0021186000
_diffrn_orient_matrix_UB_31      -0.0541144000
_diffrn_orient_matrix_UB_32      -0.0397381000
_diffrn_orient_matrix_UB_33      0.0004185000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2731
_reflns_number_total             6154
_reflns_odcompleteness_completeness 98.71
_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 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      0.985
_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)+(0.1315P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2915
_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,H,H,H) groups
2. Others
 Fixed Sof: C13(0.5) H13A(0.5) H13B(0.5) C16(0.5) H16A(0.5) H16B(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) C18(0.5) H18A(0.5) H18B(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 H14D(0.5) H14E(0.5) H14F(0.5) H17A(0.5) H17B(0.5) H17C(0.5) H17D(0.5)
 H17E(0.5) H17F(0.5) C19(0.5) H19A(0.5) H19B(0.5) C22(0.5) H22A(0.5) H22B(0.5)
 C21(0.5) H21A(0.5) H21B(0.5) C23(0.5) H23A(0.5) H23B(0.5) H20A(0.5) H20B(0.5)
 H20C(0.5) H20D(0.5) H20E(0.5) H20F(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 H24D(0.5) H24E(0.5) H24F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C15(H15A,H15B), C18(H18A,H18B), C19(H19A,
 H19B), C22(H22A,H22B), C21(H21A,H21B), C23(H23A,H23B)
3.b Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C14(H14D,H14E,H14F), C17(H17A,H17B,H17C), C17(H17D,H17E,
 H17F), C20(H20A,H20B,H20C), C20(H20D,H20E,H20F), C24(H24A,H24B,H24C), C24(H24D,
 H24E,H24F)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9A), C10(H10A), C11(H11A), C12(H12)
3.d Boron cage BH refined with riding coordinates:
 B1(H1A), B2(H2), B3(H3A), B4(H4A), B5(H5A), B6(H6A), B7(H7), B8(H8), B9(H9),
 B10(H10), B11(H11), B12(H12A), B13(H13), B14(H14), B15(H15), B16(H16),
 B17(H17), B18(H18), B19(H19), B20(H20), B21(H21), B22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
N1 N 0.7988(3) 0.3689(3) 0.46557(17) 0.0370(7) Uani 1 1 d . . . . .
H1 H 0.752(3) 0.251(3) 0.4996(18) 0.059(11) Uiso 1 1 d . . . . .
C1 C 0.9114(3) 0.7524(3) 0.32110(18) 0.0246(7) Uani 1 1 d . . . . .
C2 C 0.8759(3) 0.6186(3) 0.37561(18) 0.0276(7) Uani 1 1 d . . . . .
C3 C 0.9466(3) 0.5096(3) 0.3675(2) 0.0374(8) Uani 1 1 d . . . . .
H3 H 1.0244 0.5195 0.3313 0.045 Uiso 1 1 calc R . . . .
C4 C 0.9043(3) 0.3883(3) 0.4114(2) 0.0423(9) Uani 1 1 d . . . . .
H4 H 0.9519 0.3149 0.4032 0.051 Uiso 1 1 calc R . . . .
C5 C 0.7346(3) 0.4719(3) 0.4779(2) 0.0365(8) Uani 1 1 d . . . . .
H5 H 0.6619 0.4585 0.5186 0.044 Uiso 1 1 calc R . . . .
C6 C 0.7684(3) 0.5981(3) 0.43421(19) 0.0331(8) Uani 1 1 d . . . . .
H6 H 0.7189 0.6695 0.4441 0.040 Uiso 1 1 calc R . . . .
B1 B 0.9787(3) 0.8609(3) 0.3652(2) 0.0310(9) Uani 1 1 d . . . . .
H1A H 0.9966 0.8408 0.4355 0.037 Uiso 1 1 calc R . . . .
B2 B 0.8190(3) 0.8866(3) 0.3280(2) 0.0300(9) Uani 1 1 d . . . . .
H2 H 0.7317 0.8839 0.3736 0.036 Uiso 1 1 calc R . . . .
B3 B 0.8133(3) 0.8238(4) 0.2375(2) 0.0300(9) Uani 1 1 d . . . . .
H3A H 0.7230 0.7790 0.2237 0.036 Uiso 1 1 calc R . . . .
B4 B 0.9713(3) 0.7619(3) 0.2172(2) 0.0279(8) Uani 1 1 d . . . . .
H4A H 0.9848 0.6767 0.1897 0.033 Uiso 1 1 calc R . . . .
B5 B 1.0744(3) 0.7845(3) 0.2970(2) 0.0303(9) Uani 1 1 d . . . . .
H5A H 1.1555 0.7148 0.3220 0.036 Uiso 1 1 calc R . . . .
B6 B 1.0871(3) 0.9540(3) 0.2822(2) 0.0321(9) Uani 1 1 d . . . . .
H6A H 1.1775 0.9975 0.2969 0.039 Uiso 1 1 calc R . . . .
B7 B 0.9293(4) 1.0160(4) 0.3023(2) 0.0342(9) Uani 1 1 d . . . . .
H7 H 0.9159 1.1004 0.3305 0.041 Uiso 1 1 calc R . . . .
B8 B 0.8263(4) 0.9933(4) 0.2230(2) 0.0383(10) Uani 1 1 d . . . . .
H8 H 0.7446 1.0627 0.1986 0.046 Uiso 1 1 calc R . . . .
B9 B 0.9205(3) 0.9163(4) 0.1542(2) 0.0353(9) Uani 1 1 d . . . . .
H9 H 0.9009 0.9347 0.0843 0.042 Uiso 1 1 calc R . . . .
B10 B 1.0811(3) 0.8918(4) 0.1906(2) 0.0332(9) Uani 1 1 d . . . . .
H10 H 1.1678 0.8937 0.1447 0.040 Uiso 1 1 calc R . . . .
B11 B 0.9924(4) 1.0352(4) 0.1941(2) 0.0378(10) Uani 1 1 d . . . . .
H11 H 1.0206 1.1327 0.1505 0.045 Uiso 1 1 calc R . . . .
N2 N 0.7051(3) 0.1312(3) 0.53238(17) 0.0404(7) Uani 1 1 d . . . . .
C7 C 0.5901(3) -0.2514(3) 0.67738(18) 0.0254(7) Uani 1 1 d . . . . .
C8 C 0.6262(3) -0.1189(3) 0.62216(18) 0.0271(7) Uani 1 1 d . . . . .
C9 C 0.5570(3) -0.0093(3) 0.6312(2) 0.0397(9) Uani 1 1 d . . . . .
H9A H 0.4802 -0.0190 0.6682 0.048 Uiso 1 1 calc R . . . .
C10 C 0.5991(3) 0.1125(3) 0.5868(2) 0.0455(9) Uani 1 1 d . . . . .
H10A H 0.5515 0.1861 0.5948 0.055 Uiso 1 1 calc R . . . .
C11 C 0.7682(3) 0.0269(3) 0.5203(2) 0.0406(9) Uani 1 1 d . . . . .
H11A H 0.8418 0.0394 0.4803 0.049 Uiso 1 1 calc R . . . .
C12 C 0.7325(3) -0.0972(3) 0.56248(19) 0.0340(8) Uani 1 1 d . . . . .
H12 H 0.7801 -0.1688 0.5512 0.041 Uiso 1 1 calc R . . . .
B12 B 0.6912(3) -0.3247(4) 0.7587(2) 0.0300(8) Uani 1 1 d . . . . .
H12A H 0.7836 -0.2816 0.7708 0.036 Uiso 1 1 calc R . . . .
B13 B 0.6790(3) -0.3866(3) 0.6683(2) 0.0309(9) Uani 1 1 d . . . . .
H13 H 0.7632 -0.3844 0.6204 0.037 Uiso 1 1 calc R . . . .
B14 B 0.5181(3) -0.3596(3) 0.6351(2) 0.0294(9) Uani 1 1 d . . . . .
H14 H 0.4966 -0.3394 0.5654 0.035 Uiso 1 1 calc R . . . .
B15 B 0.4282(3) -0.2825(3) 0.7048(2) 0.0290(8) Uani 1 1 d . . . . .
H15 H 0.3469 -0.2121 0.6815 0.035 Uiso 1 1 calc R . . . .
B16 B 0.5353(3) -0.2607(4) 0.7810(2) 0.0305(9) Uani 1 1 d . . . . .
H16 H 0.5251 -0.1749 0.8082 0.037 Uiso 1 1 calc R . . . .
B17 B 0.5860(3) -0.4153(3) 0.8437(2) 0.0314(9) Uani 1 1 d . . . . .
H17 H 0.6085 -0.4339 0.9131 0.038 Uiso 1 1 calc R . . . .
B18 B 0.6759(4) -0.4937(4) 0.7742(2) 0.0376(9) Uani 1 1 d . . . . .
H18 H 0.7577 -0.5635 0.7973 0.045 Uiso 1 1 calc R . . . .
B19 B 0.5681(4) -0.5166(3) 0.6976(2) 0.0351(9) Uani 1 1 d . . . . .
H19 H 0.5789 -0.6021 0.6702 0.042 Uiso 1 1 calc R . . . .
B20 B 0.4122(3) -0.4509(4) 0.7196(2) 0.0339(9) Uani 1 1 d . . . . .
H20 H 0.3199 -0.4931 0.7065 0.041 Uiso 1 1 calc R . . . .
B21 B 0.4241(3) -0.3882(3) 0.8099(2) 0.0314(9) Uani 1 1 d . . . . .
H21 H 0.3394 -0.3886 0.8572 0.038 Uiso 1 1 calc R . . . .
B22 B 0.5094(3) -0.5325(3) 0.8055(2) 0.0341(9) Uani 1 1 d . . . . .
H22 H 0.4807 -0.6293 0.8499 0.041 Uiso 1 1 calc R . . . .
N3 N 0.5000 0.0000 1.0000 0.0262(8) Uani 1 2 d S T P . .
C13 C 0.4524(6) -0.0034(7) 0.9116(4) 0.0378(17) Uani 0.5 1 d . . . A 1
H13A H 0.3602 0.0255 0.9067 0.045 Uiso 0.5 1 calc R . . A 1
H13B H 0.4595 -0.0929 0.9054 0.045 Uiso 0.5 1 calc R . . A 1
C16 C 0.6432(5) -0.0298(7) 1.0035(4) 0.0382(17) Uani 0.5 1 d . . . A 1
H16A H 0.6724 -0.0298 1.0609 0.046 Uiso 0.5 1 calc R . . A 1
H16B H 0.6916 0.0384 0.9590 0.046 Uiso 0.5 1 calc R . . A 1
C15 C 0.5805(6) 0.1026(7) 0.9341(4) 0.0402(17) Uani 0.5 1 d . . . A 2
H15A H 0.6746 0.0854 0.9420 0.048 Uiso 0.5 1 calc R . . A 2
H15B H 0.5589 0.1903 0.9407 0.048 Uiso 0.5 1 calc R . . A 2
C18 C 0.5209(6) -0.1324(6) 0.9876(4) 0.0344(15) Uani 0.5 1 d . . . A 2
H18A H 0.4857 -0.1347 0.9323 0.041 Uiso 0.5 1 calc R . . A 2
H18B H 0.4735 -0.1970 1.0350 0.041 Uiso 0.5 1 calc R . . A 2
C14 C 0.5436(4) 0.0935(4) 0.8378(2) 0.0571(11) Uani 1 1 d . . . . .
H14A H 0.5162 0.0939 0.7807 0.086 Uiso 0.5 1 calc R . . A 1
H14B H 0.5356 0.1816 0.8447 0.086 Uiso 0.5 1 calc R . . A 1
H14C H 0.6345 0.0638 0.8434 0.086 Uiso 0.5 1 calc R . . A 1
H14D H 0.5934 0.1582 0.7930 0.086 Uiso 0.5 1 calc R . . A 2
H14E H 0.5653 0.0063 0.8323 0.086 Uiso 0.5 1 calc R . . A 2
H14F H 0.4502 0.1106 0.8310 0.086 Uiso 0.5 1 calc R . . A 2
C17 C 0.6745(3) -0.1702(4) 0.9867(3) 0.0647(12) Uani 1 1 d . . . . .
H17A H 0.7683 -0.1884 0.9892 0.097 Uiso 0.5 1 calc R . . A 1
H17B H 0.6275 -0.2377 1.0312 0.097 Uiso 0.5 1 calc R . . A 1
H17C H 0.6467 -0.1696 0.9296 0.097 Uiso 0.5 1 calc R . . A 1
H17D H 0.6863 -0.2573 0.9785 0.097 Uiso 0.5 1 calc R . . A 2
H17E H 0.7212 -0.1069 0.9393 0.097 Uiso 0.5 1 calc R . . A 2
H17F H 0.7090 -0.1692 1.0418 0.097 Uiso 0.5 1 calc R . . A 2
N4 N 1.0000 0.5000 0.0000 0.0278(9) Uani 1 2 d S T P . .
C19 C 0.9092(6) 0.5172(6) 0.0726(4) 0.0358(16) Uani 0.5 1 d . . . B 3
H19A H 0.8183 0.5034 0.0607 0.043 Uiso 0.5 1 calc R . . B 3
H19B H 0.9157 0.6066 0.0781 0.043 Uiso 0.5 1 calc R . . B 3
C22 C 1.1398(5) 0.5326(7) 0.0093(4) 0.0404(17) Uani 0.5 1 d . . . B 3
H22A H 1.1964 0.5185 -0.0394 0.049 Uiso 0.5 1 calc R . . B 3
H22B H 1.1719 0.4762 0.0640 0.049 Uiso 0.5 1 calc R . . B 3
C21 C 1.0487(6) 0.4114(7) 0.0848(4) 0.0398(17) Uani 0.5 1 d . . . B 4
H21A H 1.1340 0.4422 0.0957 0.048 Uiso 0.5 1 calc R . . B 4
H21B H 1.0606 0.3216 0.0797 0.048 Uiso 0.5 1 calc R . . B 4
C23 C 0.9916(6) 0.6397(6) 0.0062(4) 0.0353(15) Uani 0.5 1 d . . . B 4
H23A H 0.9394 0.6441 0.0591 0.042 Uiso 0.5 1 calc R . . B 4
H23B H 0.9498 0.6966 -0.0446 0.042 Uiso 0.5 1 calc R . . B 4
C20 C 0.9488(3) 0.4119(4) 0.1620(2) 0.0499(10) Uani 1 1 d . . . . .
H20A H 0.8900 0.4223 0.2100 0.075 Uiso 0.5 1 calc R . . B 3
H20B H 0.9415 0.3237 0.1562 0.075 Uiso 0.5 1 calc R . . B 3
H20C H 1.0386 0.4266 0.1735 0.075 Uiso 0.5 1 calc R . . B 3
H20D H 0.9811 0.3551 0.2156 0.075 Uiso 0.5 1 calc R . . B 4
H20E H 0.9380 0.5007 0.1674 0.075 Uiso 0.5 1 calc R . . B 4
H20F H 0.8647 0.3803 0.1514 0.075 Uiso 0.5 1 calc R . . B 4
C24 C 1.1425(4) 0.6873(4) 0.0094(2) 0.0709(14) Uani 1 1 d . . . . .
H24A H 1.2319 0.7113 0.0154 0.106 Uiso 0.5 1 calc R . . B 3
H24B H 1.1108 0.7422 -0.0450 0.106 Uiso 0.5 1 calc R . . B 3
H24C H 1.0864 0.7000 0.0580 0.106 Uiso 0.5 1 calc R . . B 3
H24D H 1.1409 0.7771 0.0134 0.106 Uiso 0.5 1 calc R . . B 4
H24E H 1.1827 0.6304 0.0600 0.106 Uiso 0.5 1 calc R . . B 4
H24F H 1.1931 0.6827 -0.0432 0.106 Uiso 0.5 1 calc R . . B 4


_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
N1 H1 1.32(3) . ?
N1 C4 1.332(4) . ?
N1 C5 1.323(4) . ?
C1 C2 1.499(4) . ?
C1 B1 1.703(4) . ?
C1 B2 1.724(4) . ?
C1 B3 1.725(4) . ?
C1 B4 1.724(4) . ?
C1 B5 1.720(4) . ?
C2 C3 1.389(4) . ?
C2 C6 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9500 . ?
B1 H1A 1.1200 . ?
B1 B2 1.773(5) . ?
B1 B5 1.777(5) . ?
B1 B6 1.779(4) . ?
B1 B7 1.767(5) . ?
B2 H2 1.1200 . ?
B2 B3 1.772(5) . ?
B2 B7 1.759(5) . ?
B2 B8 1.759(5) . ?
B3 H3A 1.1200 . ?
B3 B4 1.782(5) . ?
B3 B8 1.772(5) . ?
B3 B9 1.772(5) . ?
B4 H4A 1.1200 . ?
B4 B5 1.788(5) . ?
B4 B9 1.767(5) . ?
B4 B10 1.759(5) . ?
B5 H5A 1.1200 . ?
B5 B6 1.771(5) . ?
B5 B10 1.778(5) . ?
B6 H6A 1.1200 . ?
B6 B7 1.779(5) . ?
B6 B10 1.785(5) . ?
B6 B11 1.778(5) . ?
B7 H7 1.1200 . ?
B7 B8 1.782(5) . ?
B7 B11 1.780(5) . ?
B8 H8 1.1200 . ?
B8 B9 1.781(5) . ?
B8 B11 1.779(5) . ?
B9 H9 1.1200 . ?
B9 B10 1.776(5) . ?
B9 B11 1.774(5) . ?
B10 H10 1.1200 . ?
B10 B11 1.774(5) . ?
B11 H11 1.1200 . ?
N2 H1 1.33(3) . ?
N2 C10 1.339(4) . ?
N2 C11 1.329(4) . ?
C7 C8 1.494(4) . ?
C7 B12 1.724(4) . ?
C7 B13 1.724(4) . ?
C7 B14 1.705(4) . ?
C7 B15 1.715(4) . ?
C7 B16 1.706(4) . ?
C8 C9 1.390(4) . ?
C8 C12 1.391(4) . ?
C9 H9A 0.9500 . ?
C9 C10 1.370(4) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C11 C12 1.364(4) . ?
C12 H12 0.9500 . ?
B12 H12A 1.1200 . ?
B12 B13 1.773(5) . ?
B12 B16 1.780(5) . ?
B12 B17 1.768(4) . ?
B12 B18 1.766(5) . ?
B13 H13 1.1200 . ?
B13 B14 1.763(5) . ?
B13 B18 1.772(5) . ?
B13 B19 1.767(5) . ?
B14 H14 1.1200 . ?
B14 B15 1.770(5) . ?
B14 B19 1.783(5) . ?
B14 B20 1.771(4) . ?
B15 H15 1.1200 . ?
B15 B16 1.768(5) . ?
B15 B20 1.762(5) . ?
B15 B21 1.756(5) . ?
B16 H16 1.1200 . ?
B16 B17 1.766(5) . ?
B16 B21 1.750(5) . ?
B17 H17 1.1200 . ?
B17 B18 1.777(5) . ?
B17 B21 1.775(5) . ?
B17 B22 1.766(5) . ?
B18 H18 1.1200 . ?
B18 B19 1.781(5) . ?
B18 B22 1.783(5) . ?
B19 H19 1.1200 . ?
B19 B20 1.787(5) . ?
B19 B22 1.769(5) . ?
B20 H20 1.1200 . ?
B20 B21 1.777(5) . ?
B20 B22 1.771(5) . ?
B21 H21 1.1200 . ?
B21 B22 1.769(5) . ?
B22 H22 1.1200 . ?
N3 C13 1.546(6) 2_657 ?
N3 C13 1.546(6) . ?
N3 C16 1.500(6) 2_657 ?
N3 C16 1.500(6) . ?
N3 C15 1.522(6) 2_657 ?
N3 C15 1.522(6) . ?
N3 C18 1.492(6) 2_657 ?
N3 C18 1.492(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.614(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.619(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.650(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.620(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
N4 C19 1.499(6) 2_765 ?
N4 C19 1.499(6) . ?
N4 C22 1.516(5) 2_765 ?
N4 C22 1.516(5) . ?
N4 C21 1.536(7) 2_765 ?
N4 C21 1.536(7) . ?
N4 C23 1.525(6) . ?
N4 C23 1.525(6) 2_765 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.631(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C24 1.658(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.564(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.657(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 H1 121.1(12) . . ?
C5 N1 H1 120.3(12) . . ?
C5 N1 C4 118.2(3) . . ?
C2 C1 B1 120.9(2) . . ?
C2 C1 B2 121.1(2) . . ?
C2 C1 B3 117.1(2) . . ?
C2 C1 B4 115.4(2) . . ?
C2 C1 B5 117.3(2) . . ?
B1 C1 B2 62.28(19) . . ?
B1 C1 B3 113.6(2) . . ?
B1 C1 B4 113.8(2) . . ?
B1 C1 B5 62.56(18) . . ?
B2 C1 B3 61.8(2) . . ?
B2 C1 B4 112.9(2) . . ?
B4 C1 B3 62.20(18) . . ?
B5 C1 B2 113.7(2) . . ?
B5 C1 B3 114.0(2) . . ?
B5 C1 B4 62.56(18) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 C6 117.2(3) . . ?
C6 C2 C1 121.5(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
N1 C4 C3 122.6(3) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 123.0(3) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.6 . . ?
C5 C6 C2 118.9(3) . . ?
C5 C6 H6 120.6 . . ?
C1 B1 H1A 124.0 . . ?
C1 B1 B2 59.44(18) . . ?
C1 B1 B5 59.18(17) . . ?
C1 B1 B6 105.2(2) . . ?
C1 B1 B7 105.5(3) . . ?
B2 B1 H1A 121.4 . . ?
B2 B1 B5 108.6(2) . . ?
B2 B1 B6 107.8(3) . . ?
B5 B1 H1A 121.3 . . ?
B5 B1 B6 59.7(2) . . ?
B6 B1 H1A 122.5 . . ?
B7 B1 H1A 122.2 . . ?
B7 B1 B2 59.6(2) . . ?
B7 B1 B5 108.3(2) . . ?
B7 B1 B6 60.23(19) . . ?
C1 B2 B1 58.28(18) . . ?
C1 B2 H2 124.6 . . ?
C1 B2 B3 59.12(18) . . ?
C1 B2 B7 105.0(2) . . ?
C1 B2 B8 105.6(2) . . ?
B1 B2 H2 121.6 . . ?
B3 B2 B1 108.1(2) . . ?
B3 B2 H2 121.2 . . ?
B7 B2 B1 60.0(2) . . ?
B7 B2 H2 121.9 . . ?
B7 B2 B3 108.8(2) . . ?
B8 B2 B1 108.8(2) . . ?
B8 B2 H2 121.5 . . ?
B8 B2 B3 60.3(2) . . ?
B8 B2 B7 60.9(2) . . ?
C1 B3 B2 59.06(19) . . ?
C1 B3 H3A 124.4 . . ?
C1 B3 B4 58.87(18) . . ?
C1 B3 B8 105.0(2) . . ?
C1 B3 B9 104.9(2) . . ?
B2 B3 H3A 121.7 . . ?
B2 B3 B4 108.0(2) . . ?
B2 B3 B8 59.5(2) . . ?
B2 B3 B9 107.7(2) . . ?
B4 B3 H3A 121.6 . . ?
B8 B3 H3A 122.4 . . ?
B8 B3 B4 107.9(2) . . ?
B8 B3 B9 60.3(2) . . ?
B9 B3 H3A 122.4 . . ?
B9 B3 B4 59.61(18) . . ?
C1 B4 B3 58.93(17) . . ?
C1 B4 H4A 124.6 . . ?
C1 B4 B5 58.60(17) . . ?
C1 B4 B9 105.2(2) . . ?
C1 B4 B10 105.1(2) . . ?
B3 B4 H4A 121.4 . . ?
B3 B4 B5 108.1(2) . . ?
B5 B4 H4A 121.4 . . ?
B9 B4 B3 59.93(19) . . ?
B9 B4 H4A 122.0 . . ?
B9 B4 B5 108.5(2) . . ?
B10 B4 B3 108.3(3) . . ?
B10 B4 H4A 122.0 . . ?
B10 B4 B5 60.16(19) . . ?
B10 B4 B9 60.50(19) . . ?
C1 B5 B1 58.27(17) . . ?
C1 B5 B4 58.84(17) . . ?
C1 B5 H5A 124.7 . . ?
C1 B5 B6 104.9(2) . . ?
C1 B5 B10 104.5(2) . . ?
B1 B5 B4 107.3(2) . . ?
B1 B5 H5A 121.7 . . ?
B1 B5 B10 107.9(3) . . ?
B4 B5 H5A 122.1 . . ?
B6 B5 B1 60.18(19) . . ?
B6 B5 B4 107.6(3) . . ?
B6 B5 H5A 122.1 . . ?
B6 B5 B10 60.41(19) . . ?
B10 B5 B4 59.10(19) . . ?
B10 B5 H5A 122.5 . . ?
B1 B6 H6A 122.1 . . ?
B1 B6 B7 59.56(19) . . ?
B1 B6 B10 107.6(2) . . ?
B5 B6 B1 60.10(19) . . ?
B5 B6 H6A 121.6 . . ?
B5 B6 B7 108.0(2) . . ?
B5 B6 B10 60.0(2) . . ?
B5 B6 B11 107.9(3) . . ?
B7 B6 H6A 121.8 . . ?
B7 B6 B10 107.7(3) . . ?
B10 B6 H6A 122.0 . . ?
B11 B6 B1 107.4(2) . . ?
B11 B6 H6A 121.9 . . ?
B11 B6 B7 60.0(2) . . ?
B11 B6 B10 59.7(2) . . ?
B1 B7 B6 60.2(2) . . ?
B1 B7 H7 121.6 . . ?
B1 B7 B8 108.0(2) . . ?
B1 B7 B11 107.8(3) . . ?
B2 B7 B1 60.36(19) . . ?
B2 B7 B6 108.4(3) . . ?
B2 B7 H7 121.8 . . ?
B2 B7 B8 59.5(2) . . ?
B2 B7 B11 107.5(3) . . ?
B6 B7 H7 121.4 . . ?
B6 B7 B8 108.2(3) . . ?
B6 B7 B11 59.9(2) . . ?
B8 B7 H7 121.8 . . ?
B11 B7 H7 122.0 . . ?
B11 B7 B8 59.9(2) . . ?
B2 B8 B3 60.3(2) . . ?
B2 B8 B7 59.58(19) . . ?
B2 B8 H8 121.8 . . ?
B2 B8 B9 108.0(3) . . ?
B2 B8 B11 107.6(3) . . ?
B3 B8 B7 107.8(3) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 59.8(2) . . ?
B3 B8 B11 107.6(3) . . ?
B7 B8 H8 121.9 . . ?
B9 B8 B7 107.8(3) . . ?
B9 B8 H8 121.8 . . ?
B11 B8 B7 60.0(2) . . ?
B11 B8 H8 122.0 . . ?
B11 B8 B9 59.8(2) . . ?
B3 B9 B8 59.8(2) . . ?
B3 B9 H9 121.7 . . ?
B3 B9 B10 108.0(3) . . ?
B3 B9 B11 107.8(3) . . ?
B4 B9 B3 60.46(19) . . ?
B4 B9 B8 108.2(2) . . ?
B4 B9 H9 121.8 . . ?
B4 B9 B10 59.5(2) . . ?
B4 B9 B11 107.6(3) . . ?
B8 B9 H9 121.6 . . ?
B10 B9 B8 108.1(3) . . ?
B10 B9 H9 121.8 . . ?
B11 B9 B8 60.1(2) . . ?
B11 B9 H9 121.9 . . ?
B11 B9 B10 60.0(2) . . ?
B4 B10 B5 60.74(18) . . ?
B4 B10 B6 108.2(2) . . ?
B4 B10 B9 59.97(19) . . ?
B4 B10 H10 121.4 . . ?
B4 B10 B11 107.9(2) . . ?
B5 B10 B6 59.59(19) . . ?
B5 B10 H10 121.5 . . ?
B6 B10 H10 121.8 . . ?
B9 B10 B5 108.5(2) . . ?
B9 B10 B6 108.1(3) . . ?
B9 B10 H10 121.5 . . ?
B11 B10 B5 107.8(2) . . ?
B11 B10 B6 59.9(2) . . ?
B11 B10 B9 60.0(2) . . ?
B11 B10 H10 122.0 . . ?
B6 B11 B7 60.0(2) . . ?
B6 B11 B8 108.4(2) . . ?
B6 B11 H11 121.4 . . ?
B7 B11 H11 121.7 . . ?
B8 B11 B7 60.1(2) . . ?
B8 B11 H11 121.5 . . ?
B9 B11 B6 108.5(3) . . ?
B9 B11 B7 108.2(2) . . ?
B9 B11 B8 60.1(2) . . ?
B9 B11 H11 121.5 . . ?
B10 B11 B6 60.3(2) . . ?
B10 B11 B7 108.2(3) . . ?
B10 B11 B8 108.3(2) . . ?
B10 B11 B9 60.1(2) . . ?
B10 B11 H11 121.5 . . ?
C10 N2 H1 119.7(12) . . ?
C11 N2 H1 122.0(12) . . ?
C11 N2 C10 118.0(3) . . ?
C8 C7 B12 117.2(2) . . ?
C8 C7 B13 120.7(2) . . ?
C8 C7 B14 121.0(2) . . ?
C8 C7 B15 117.9(2) . . ?
C8 C7 B16 115.8(2) . . ?
B12 C7 B13 61.9(2) . . ?
B14 C7 B12 113.1(2) . . ?
B14 C7 B13 61.88(19) . . ?
B14 C7 B15 62.34(18) . . ?
B14 C7 B16 113.4(2) . . ?
B15 C7 B12 113.7(2) . . ?
B15 C7 B13 113.2(2) . . ?
B16 C7 B12 62.52(19) . . ?
B16 C7 B13 113.2(2) . . ?
B16 C7 B15 62.23(18) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 C12 116.5(3) . . ?
C12 C8 C7 122.6(3) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9A 119.9 . . ?
N2 C10 C9 122.2(3) . . ?
N2 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N2 C11 H11A 118.4 . . ?
N2 C11 C12 123.1(3) . . ?
C12 C11 H11A 118.4 . . ?
C8 C12 H12 120.1 . . ?
C11 C12 C8 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C7 B12 H12A 124.4 . . ?
C7 B12 B13 59.07(19) . . ?
C7 B12 B16 58.25(18) . . ?
C7 B12 B17 104.8(2) . . ?
C7 B12 B18 105.7(2) . . ?
B13 B12 H12A 121.6 . . ?
B13 B12 B16 107.4(2) . . ?
B16 B12 H12A 122.0 . . ?
B17 B12 H12A 122.4 . . ?
B17 B12 B13 107.9(2) . . ?
B17 B12 B16 59.70(18) . . ?
B18 B12 H12A 121.8 . . ?
B18 B12 B13 60.1(2) . . ?
B18 B12 B16 108.1(2) . . ?
B18 B12 B17 60.36(19) . . ?
C7 B13 B12 59.04(18) . . ?
C7 B13 H13 124.4 . . ?
C7 B13 B14 58.52(18) . . ?
C7 B13 B18 105.4(2) . . ?
C7 B13 B19 105.6(2) . . ?
B12 B13 H13 121.6 . . ?
B14 B13 B12 108.0(2) . . ?
B14 B13 H13 121.2 . . ?
B14 B13 B18 108.8(2) . . ?
B14 B13 B19 60.7(2) . . ?
B18 B13 B12 59.7(2) . . ?
B18 B13 H13 122.0 . . ?
B19 B13 B12 108.2(2) . . ?
B19 B13 H13 121.8 . . ?
B19 B13 B18 60.4(2) . . ?
C7 B14 B13 59.61(18) . . ?
C7 B14 H14 123.9 . . ?
C7 B14 B15 59.11(17) . . ?
C7 B14 B19 105.7(2) . . ?
C7 B14 B20 105.4(2) . . ?
B13 B14 H14 121.1 . . ?
B13 B14 B15 108.7(2) . . ?
B13 B14 B19 59.8(2) . . ?
B13 B14 B20 108.3(3) . . ?
B15 B14 H14 121.4 . . ?
B15 B14 B19 108.2(2) . . ?
B15 B14 B20 59.7(2) . . ?
B19 B14 H14 122.1 . . ?
B20 B14 H14 122.2 . . ?
B20 B14 B19 60.4(2) . . ?
C7 B15 B14 58.54(17) . . ?
C7 B15 H15 124.5 . . ?
C7 B15 B16 58.63(17) . . ?
C7 B15 B20 105.3(2) . . ?
C7 B15 B21 105.0(2) . . ?
B14 B15 H15 121.7 . . ?
B16 B15 B14 107.4(2) . . ?
B16 B15 H15 122.0 . . ?
B20 B15 B14 60.18(19) . . ?
B20 B15 H15 121.8 . . ?
B20 B15 B16 108.1(3) . . ?
B21 B15 B14 108.3(3) . . ?
B21 B15 H15 122.1 . . ?
B21 B15 B16 59.55(19) . . ?
B21 B15 B20 60.66(19) . . ?
C7 B16 B12 59.23(18) . . ?
C7 B16 B15 59.13(17) . . ?
C7 B16 H16 124.0 . . ?
C7 B16 B17 105.6(2) . . ?
C7 B16 B21 105.6(2) . . ?
B12 B16 H16 121.3 . . ?
B15 B16 B12 108.5(2) . . ?
B15 B16 H16 121.3 . . ?
B17 B16 B12 59.83(19) . . ?
B17 B16 B15 108.5(2) . . ?
B17 B16 H16 122.0 . . ?
B21 B16 B12 108.5(3) . . ?
B21 B16 B15 59.88(19) . . ?
B21 B16 H16 121.9 . . ?
B21 B16 B17 60.65(19) . . ?
B12 B17 H17 121.7 . . ?
B12 B17 B18 59.75(19) . . ?
B12 B17 B21 107.9(2) . . ?
B16 B17 B12 60.47(18) . . ?
B16 B17 H17 122.0 . . ?
B16 B17 B18 108.2(2) . . ?
B16 B17 B21 59.22(19) . . ?
B18 B17 H17 121.3 . . ?
B21 B17 H17 121.8 . . ?
B21 B17 B18 108.5(3) . . ?
B22 B17 B12 107.7(2) . . ?
B22 B17 B16 107.2(3) . . ?
B22 B17 H17 122.0 . . ?
B22 B17 B18 60.4(2) . . ?
B22 B17 B21 59.9(2) . . ?
B12 B18 B13 60.2(2) . . ?
B12 B18 B17 59.89(19) . . ?
B12 B18 H18 121.7 . . ?
B12 B18 B19 107.9(3) . . ?
B12 B18 B22 107.1(3) . . ?
B13 B18 B17 107.6(3) . . ?
B13 B18 H18 122.2 . . ?
B13 B18 B19 59.62(19) . . ?
B13 B18 B22 106.7(3) . . ?
B17 B18 H18 122.0 . . ?
B17 B18 B19 107.5(3) . . ?
B17 B18 B22 59.49(19) . . ?
B19 B18 H18 121.9 . . ?
B19 B18 B22 59.5(2) . . ?
B22 B18 H18 122.7 . . ?
B13 B19 B14 59.55(19) . . ?
B13 B19 B18 59.9(2) . . ?
B13 B19 H19 122.1 . . ?
B13 B19 B20 107.4(2) . . ?
B13 B19 B22 107.5(3) . . ?
B14 B19 H19 122.5 . . ?
B14 B19 B20 59.5(2) . . ?
B18 B19 B14 107.5(2) . . ?
B18 B19 H19 121.5 . . ?
B18 B19 B20 108.2(2) . . ?
B20 B19 H19 121.9 . . ?
B22 B19 B14 106.9(2) . . ?
B22 B19 B18 60.3(2) . . ?
B22 B19 H19 122.1 . . ?
B22 B19 B20 59.7(2) . . ?
B14 B20 B19 60.15(19) . . ?
B14 B20 H20 122.0 . . ?
B14 B20 B21 107.3(2) . . ?
B15 B20 B14 60.14(19) . . ?
B15 B20 B19 108.4(2) . . ?
B15 B20 H20 121.7 . . ?
B15 B20 B21 59.5(2) . . ?
B15 B20 B22 107.5(2) . . ?
B19 B20 H20 121.6 . . ?
B21 B20 B19 107.7(3) . . ?
B21 B20 H20 122.2 . . ?
B22 B20 B14 107.3(2) . . ?
B22 B20 B19 59.6(2) . . ?
B22 B20 H20 122.2 . . ?
B22 B20 B21 59.8(2) . . ?
B15 B21 B17 108.6(2) . . ?
B15 B21 B20 59.8(2) . . ?
B15 B21 H21 121.4 . . ?
B15 B21 B22 107.9(2) . . ?
B16 B21 B15 60.58(18) . . ?
B16 B21 B17 60.13(19) . . ?
B16 B21 B20 108.2(2) . . ?
B16 B21 H21 121.5 . . ?
B16 B21 B22 107.8(2) . . ?
B17 B21 B20 108.1(2) . . ?
B17 B21 H21 121.5 . . ?
B20 B21 H21 121.7 . . ?
B22 B21 B17 59.8(2) . . ?
B22 B21 B20 59.9(2) . . ?
B22 B21 H21 122.1 . . ?
B17 B22 B18 60.1(2) . . ?
B17 B22 B19 108.6(2) . . ?
B17 B22 B20 108.7(3) . . ?
B17 B22 B21 60.3(2) . . ?
B17 B22 H22 121.4 . . ?
B18 B22 H22 121.4 . . ?
B19 B22 B18 60.2(2) . . ?
B19 B22 B20 60.6(2) . . ?
B19 B22 B21 108.8(3) . . ?
B19 B22 H22 121.2 . . ?
B20 B22 B18 108.9(2) . . ?
B20 B22 H22 121.1 . . ?
B21 B22 B18 108.5(2) . . ?
B21 B22 B20 60.2(2) . . ?
B21 B22 H22 121.4 . . ?
C13 N3 C13 180.0 2_657 . ?
C16 N3 C13 69.9(3) . 2_657 ?
C16 N3 C13 110.1(3) 2_657 2_657 ?
C16 N3 C13 69.9(3) 2_657 . ?
C16 N3 C13 110.1(3) . . ?
C16 N3 C16 180.0 2_657 . ?
C15 N3 C15 180.0 2_657 . ?
C18 N3 C15 67.7(3) . 2_657 ?
C18 N3 C15 67.7(3) 2_657 . ?
C18 N3 C15 112.3(3) 2_657 2_657 ?
C18 N3 C15 112.3(3) . . ?
C18 N3 C18 180.0(5) 2_657 . ?
N3 C13 H13A 110.3 . . ?
N3 C13 H13B 110.3 . . ?
N3 C13 C14 107.1(4) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
N3 C16 H16A 109.6 . . ?
N3 C16 H16B 109.6 . . ?
N3 C16 C17 110.4(4) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
N3 C15 H15A 110.4 . . ?
N3 C15 H15B 110.4 . . ?
N3 C15 C14 106.5(4) . . ?
H15A C15 H15B 108.6 . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 C17 110.7(4) . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C15 C14 H14D 109.5 . . ?
C15 C14 H14E 109.5 . . ?
C15 C14 H14F 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C18 C17 H17D 109.5 . . ?
C18 C17 H17E 109.5 . . ?
C18 C17 H17F 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C19 N4 C19 180.0 2_765 . ?
C19 N4 C22 113.0(3) 2_765 2_765 ?
C19 N4 C22 67.0(3) 2_765 . ?
C19 N4 C22 67.0(3) . 2_765 ?
C19 N4 C22 113.0(3) . . ?
C22 N4 C22 180.0(5) . 2_765 ?
C21 N4 C21 180.0(7) 2_765 . ?
C23 N4 C21 71.0(3) . 2_765 ?
C23 N4 C21 109.0(3) 2_765 2_765 ?
C23 N4 C21 71.0(3) 2_765 . ?
C23 N4 C21 109.0(3) . . ?
C23 N4 C23 180.0(5) 2_765 . ?
N4 C19 H19A 109.9 . . ?
N4 C19 H19B 109.9 . . ?
N4 C19 C20 108.7(4) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
N4 C22 H22A 110.2 . . ?
N4 C22 H22B 110.2 . . ?
N4 C22 C24 107.6(4) . . ?
H22A C22 H22B 108.5 . . ?
C24 C22 H22A 110.2 . . ?
C24 C22 H22B 110.2 . . ?
N4 C21 H21A 109.6 . . ?
N4 C21 H21B 109.6 . . ?
N4 C21 C20 110.4(4) . . ?
H21A C21 H21B 108.1 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
N4 C23 H23A 110.3 . . ?
N4 C23 H23B 110.3 . . ?
N4 C23 C24 107.2(4) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C21 C20 H20D 109.5 . . ?
C21 C20 H20E 109.5 . . ?
C21 C20 H20F 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?

_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_161121_2016_zk_1
_database_code_depnum_ccdc_archive 'CCDC 1559906'
_audit_update_record             
;
2017-12-11 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H20 N, C3 H11 B11 N O2'
_chemical_formula_sum            'C11 H31 B11 N2 O2'
_chemical_formula_weight         342.29
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 Cd1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.444(4)
_cell_length_b                   7.573(5)
_cell_length_c                   9.562(5)
_cell_angle_alpha                91.55(5)
_cell_angle_beta                 106.37(5)
_cell_angle_gamma                91.65(5)
_cell_volume                     516.6(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    551
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3463
_cell_measurement_theta_min      3.0752
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             182
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3097
_diffrn_reflns_point_group_measured_fraction_full 0.643
_diffrn_reflns_point_group_measured_fraction_max 0.643
_diffrn_reflns_theta_full        25.348
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.5621  -79.0000   26.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -39.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.5621   79.0000  153.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -72.00    9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.5621  -38.0000 -150.0000 81
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0481971000
_diffrn_orient_matrix_UB_12      0.0795124000
_diffrn_orient_matrix_UB_13      -0.0004042000
_diffrn_orient_matrix_UB_21      -0.0693683000
_diffrn_orient_matrix_UB_22      -0.0310634000
_diffrn_orient_matrix_UB_23      -0.0639477000
_diffrn_orient_matrix_UB_31      -0.0523710000
_diffrn_orient_matrix_UB_32      -0.0387799000
_diffrn_orient_matrix_UB_33      0.0435386000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.290
_reflns_Friedel_fraction_full    0.289
_reflns_Friedel_fraction_max     0.289
_reflns_number_gt                1386
_reflns_number_total             2429
_reflns_odcompleteness_completeness 99.43
_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 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 276 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -4.0(10)
_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     236
_refine_ls_number_reflns         2429
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.1201
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2856
_refine_ls_wR_factor_ref         0.3464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained planarity
 O1, C2, C3, O2, H2
 with sigma of 0.1
3. Rigid body (RIGU) restrains
 C1, B1, N1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B)
4.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
4.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
4.d Boron cage BH refined with riding coordinates:
 B2(H2A), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10),
 B11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N2 N 0.6831(10) -0.1778(11) 1.0877(8) 0.057(2) Uani 1 1 d . . . . .
C4 C 0.7144(17) -0.1184(18) 0.9454(12) 0.083(3) Uani 1 1 d . . . . .
H4A H 0.6100 -0.0483 0.8957 0.100 Uiso 1 1 calc R . . . .
H4B H 0.7139 -0.2223 0.8837 0.100 Uiso 1 1 calc R . . . .
C5 C 0.897(2) -0.010(2) 0.9623(15) 0.114(5) Uani 1 1 d . . . . .
H5A H 0.9058 0.0221 0.8679 0.170 Uiso 1 1 calc R . . . .
H5B H 0.8979 0.0954 1.0209 0.170 Uiso 1 1 calc R . . . .
H5C H 1.0020 -0.0789 1.0088 0.170 Uiso 1 1 calc R . . . .
C6 C 0.6819(17) -0.0279(15) 1.1965(10) 0.075(3) Uani 1 1 d . . . . .
H6A H 0.6668 -0.0768 1.2854 0.091 Uiso 1 1 calc R . . . .
H6B H 0.8012 0.0377 1.2207 0.091 Uiso 1 1 calc R . . . .
C7 C 0.526(2) 0.096(2) 1.1362(15) 0.106(5) Uani 1 1 d . . . . .
H7A H 0.5294 0.1884 1.2073 0.159 Uiso 1 1 calc R . . . .
H7B H 0.5422 0.1458 1.0492 0.159 Uiso 1 1 calc R . . . .
H7C H 0.4079 0.0314 1.1137 0.159 Uiso 1 1 calc R . . . .
C8 C 0.8444(15) -0.2985(14) 1.1620(11) 0.069(3) Uani 1 1 d . . . . .
H8A H 0.9609 -0.2284 1.1881 0.083 Uiso 1 1 calc R . . . .
H8B H 0.8233 -0.3390 1.2516 0.083 Uiso 1 1 calc R . . . .
C9 C 0.867(2) -0.4581(19) 1.0709(14) 0.095(4) Uani 1 1 d . . . . .
H9A H 0.9695 -0.5249 1.1252 0.143 Uiso 1 1 calc R . . . .
H9B H 0.7539 -0.5308 1.0466 0.143 Uiso 1 1 calc R . . . .
H9C H 0.8917 -0.4200 0.9830 0.143 Uiso 1 1 calc R . . . .
C10 C 0.5005(17) -0.2841(18) 1.0467(11) 0.089(4) Uani 1 1 d . . . . .
H10A H 0.4026 -0.2096 0.9930 0.106 Uiso 1 1 calc R . . . .
H10B H 0.5101 -0.3813 0.9814 0.106 Uiso 1 1 calc R . . . .
C11 C 0.442(2) -0.358(2) 1.1707(16) 0.108(5) Uani 1 1 d . . . . .
H11A H 0.3248 -0.4230 1.1339 0.162 Uiso 1 1 calc R . . . .
H11B H 0.5357 -0.4349 1.2232 0.162 Uiso 1 1 calc R . . . .
H11C H 0.4279 -0.2628 1.2349 0.162 Uiso 1 1 calc R . . . .
O1 O -0.0296(16) 0.6608(15) 0.7596(9) 0.127(4) Uani 1 1 d . . . . .
O2 O -0.1596(10) 0.6524(10) 0.5183(7) 0.078(2) Uani 1 1 d . . . . .
H2 H -0.2015 0.7490 0.5298 0.118 Uiso 1 1 calc GR . . . .
N1 N 0.5878(16) -0.1002(15) 0.5362(12) 0.091(3) Uani 1 1 d . U . . .
C1 C 0.4860(16) 0.0045(16) 0.5487(11) 0.070(3) Uani 1 1 d . U . . .
C2 C 0.0823(13) 0.4586(13) 0.6126(8) 0.057(2) Uani 1 1 d . . . . .
C3 C -0.0363(14) 0.6069(14) 0.6455(11) 0.065(3) Uani 1 1 d . . . . .
B1 B 0.3510(15) 0.1498(16) 0.5637(12) 0.058(3) Uani 1 1 d . U . . .
B2 B 0.2349(16) 0.1417(16) 0.7049(10) 0.059(3) Uani 1 1 d . . . . .
H2A H 0.2494 0.0314 0.7793 0.071 Uiso 1 1 calc R . . . .
B3 B 0.1031(16) 0.1132(16) 0.5186(12) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.0323 -0.0136 0.4729 0.078 Uiso 1 1 calc R . . . .
B4 B 0.2124(15) 0.2572(16) 0.4123(12) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.2129 0.2244 0.2996 0.074 Uiso 1 1 calc R . . . .
B5 B 0.4041(16) 0.3731(16) 0.5417(12) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.5305 0.4166 0.5122 0.076 Uiso 1 1 calc R . . . .
B6 B 0.4216(15) 0.2942(17) 0.7178(12) 0.062(3) Uani 1 1 d . . . . .
H6 H 0.5575 0.2830 0.8002 0.074 Uiso 1 1 calc R . . . .
B7 B 0.2173(17) 0.3593(15) 0.7641(12) 0.062(3) Uani 1 1 d . . . . .
H7 H 0.2212 0.3944 0.8774 0.074 Uiso 1 1 calc R . . . .
B8 B 0.0209(16) 0.2491(17) 0.6451(12) 0.061(3) Uani 1 1 d . . . . .
H8 H -0.1029 0.2133 0.6810 0.073 Uiso 1 1 calc R . . . .
B9 B 0.0030(14) 0.3172(15) 0.4627(11) 0.055(3) Uani 1 1 d . . . . .
H9 H -0.1338 0.3234 0.3805 0.066 Uiso 1 1 calc R . . . .
B10 B 0.1906(16) 0.4773(16) 0.4754(10) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.1747 0.5879 0.4012 0.073 Uiso 1 1 calc R . . . .
B11 B 0.3168(14) 0.5028(14) 0.6611(11) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.3823 0.6313 0.7076 0.064 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C4 1.521(13) . ?
N2 C6 1.521(13) . ?
N2 C8 1.549(12) . ?
N2 C10 1.506(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.535(19) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.505(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(18) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.490(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
O1 C3 1.141(13) . ?
O2 H2 0.8200 . ?
O2 C3 1.361(11) . ?
N1 C1 1.139(15) . ?
C1 B1 1.542(17) . ?
C2 C3 1.528(14) . ?
C2 B7 1.719(12) . ?
C2 B8 1.699(17) . ?
C2 B9 1.719(13) . ?
C2 B10 1.729(13) . ?
C2 B11 1.695(14) . ?
B1 B2 1.798(16) . ?
B1 B3 1.784(16) . ?
B1 B4 1.758(15) . ?
B1 B5 1.757(16) . ?
B1 B6 1.757(17) . ?
B2 H2A 1.1000 . ?
B2 B3 1.779(14) . ?
B2 B6 1.756(17) . ?
B2 B7 1.749(17) . ?
B2 B8 1.763(15) . ?
B3 H3 1.1000 . ?
B3 B4 1.833(17) . ?
B3 B8 1.812(19) . ?
B3 B9 1.765(17) . ?
B4 H4 1.1000 . ?
B4 B5 1.792(17) . ?
B4 B9 1.823(15) . ?
B4 B10 1.785(17) . ?
B5 H5 1.1000 . ?
B5 B6 1.773(16) . ?
B5 B10 1.756(16) . ?
B5 B11 1.757(17) . ?
B6 H6 1.1000 . ?
B6 B7 1.779(18) . ?
B6 B11 1.810(17) . ?
B7 H7 1.1000 . ?
B7 B8 1.752(18) . ?
B7 B11 1.767(16) . ?
B8 H8 1.1000 . ?
B8 B9 1.802(15) . ?
B9 H9 1.1000 . ?
B9 B10 1.798(16) . ?
B10 H10 1.1000 . ?
B10 B11 1.762(13) . ?
B11 H11 1.1000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N2 C8 108.2(8) . . ?
C6 N2 C4 114.4(8) . . ?
C6 N2 C8 107.2(7) . . ?
C10 N2 C4 106.3(7) . . ?
C10 N2 C6 111.3(8) . . ?
C10 N2 C8 109.3(8) . . ?
N2 C4 H4A 108.5 . . ?
N2 C4 H4B 108.5 . . ?
N2 C4 C5 114.9(9) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 N2 111.5(9) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 108.5 . . ?
N2 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 N2 115.2(8) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 N2 115.6(9) . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 O2 H2 109.5 . . ?
N1 C1 B1 178.5(12) . . ?
C3 C2 B7 114.6(7) . . ?
C3 C2 B8 117.1(8) . . ?
C3 C2 B9 122.0(8) . . ?
C3 C2 B10 120.7(8) . . ?
C3 C2 B11 115.7(8) . . ?
B7 C2 B10 113.3(8) . . ?
B8 C2 B7 61.7(7) . . ?
B8 C2 B9 63.6(6) . . ?
B8 C2 B10 115.4(8) . . ?
B9 C2 B7 113.7(8) . . ?
B9 C2 B10 62.9(6) . . ?
B11 C2 B7 62.3(6) . . ?
B11 C2 B8 114.1(8) . . ?
B11 C2 B9 114.0(7) . . ?
B11 C2 B10 61.9(6) . . ?
O1 C3 O2 126.3(11) . . ?
O1 C3 C2 124.9(9) . . ?
O2 C3 C2 108.7(8) . . ?
C1 B1 B2 120.3(8) . . ?
C1 B1 B3 123.1(10) . . ?
C1 B1 B4 122.4(9) . . ?
C1 B1 B5 120.9(9) . . ?
C1 B1 B6 117.5(8) . . ?
B3 B1 B2 59.5(6) . . ?
B4 B1 B2 110.1(8) . . ?
B4 B1 B3 62.3(6) . . ?
B5 B1 B2 107.5(9) . . ?
B5 B1 B3 109.7(8) . . ?
B5 B1 B4 61.3(7) . . ?
B5 B1 B6 60.6(7) . . ?
B6 B1 B2 59.2(7) . . ?
B6 B1 B3 108.5(8) . . ?
B6 B1 B4 111.1(9) . . ?
B1 B2 H2A 122.5 . . ?
B3 B2 B1 59.8(6) . . ?
B3 B2 H2A 120.8 . . ?
B6 B2 B1 59.2(7) . . ?
B6 B2 H2A 121.1 . . ?
B6 B2 B3 108.7(8) . . ?
B6 B2 B8 109.4(9) . . ?
B7 B2 B1 107.5(8) . . ?
B7 B2 H2A 121.5 . . ?
B7 B2 B3 109.1(8) . . ?
B7 B2 B6 61.0(7) . . ?
B7 B2 B8 59.9(7) . . ?
B8 B2 B1 108.5(7) . . ?
B8 B2 H2A 120.7 . . ?
B8 B2 B3 61.5(7) . . ?
B1 B3 H3 122.9 . . ?
B1 B3 B4 58.1(6) . . ?
B1 B3 B8 107.0(8) . . ?
B2 B3 B1 60.6(6) . . ?
B2 B3 H3 122.0 . . ?
B2 B3 B4 107.6(8) . . ?
B2 B3 B8 58.8(6) . . ?
B4 B3 H3 121.6 . . ?
B8 B3 H3 121.7 . . ?
B8 B3 B4 108.8(8) . . ?
B9 B3 B1 106.6(8) . . ?
B9 B3 B2 107.4(9) . . ?
B9 B3 H3 121.8 . . ?
B9 B3 B4 60.8(6) . . ?
B9 B3 B8 60.5(7) . . ?
B1 B4 B3 59.5(6) . . ?
B1 B4 H4 122.9 . . ?
B1 B4 B5 59.3(6) . . ?
B1 B4 B9 105.2(8) . . ?
B1 B4 B10 106.0(8) . . ?
B3 B4 H4 123.3 . . ?
B5 B4 B3 106.0(8) . . ?
B5 B4 H4 122.9 . . ?
B5 B4 B9 105.7(8) . . ?
B9 B4 B3 57.7(7) . . ?
B9 B4 H4 123.5 . . ?
B10 B4 B3 105.6(8) . . ?
B10 B4 H4 122.8 . . ?
B10 B4 B5 58.8(6) . . ?
B10 B4 B9 59.8(6) . . ?
B1 B5 B4 59.4(6) . . ?
B1 B5 H5 122.6 . . ?
B1 B5 B6 59.7(7) . . ?
B1 B5 B11 108.4(8) . . ?
B4 B5 H5 121.4 . . ?
B6 B5 B4 108.8(8) . . ?
B6 B5 H5 120.5 . . ?
B10 B5 B1 107.3(8) . . ?
B10 B5 B4 60.4(6) . . ?
B10 B5 H5 121.5 . . ?
B10 B5 B6 109.6(8) . . ?
B10 B5 B11 60.2(6) . . ?
B11 B5 B4 109.1(8) . . ?
B11 B5 H5 120.7 . . ?
B11 B5 B6 61.7(7) . . ?
B1 B6 B5 59.7(6) . . ?
B1 B6 H6 121.6 . . ?
B1 B6 B7 108.0(8) . . ?
B1 B6 B11 106.0(7) . . ?
B2 B6 B1 61.6(7) . . ?
B2 B6 B5 108.7(7) . . ?
B2 B6 H6 121.4 . . ?
B2 B6 B7 59.3(7) . . ?
B2 B6 B11 106.2(8) . . ?
B5 B6 H6 122.0 . . ?
B5 B6 B7 106.9(7) . . ?
B5 B6 B11 58.7(6) . . ?
B7 B6 H6 122.3 . . ?
B7 B6 B11 59.0(6) . . ?
B11 B6 H6 123.7 . . ?
C2 B7 B2 104.6(7) . . ?
C2 B7 B6 105.5(8) . . ?
C2 B7 H7 125.0 . . ?
C2 B7 B8 58.6(6) . . ?
C2 B7 B11 58.2(6) . . ?
B2 B7 B6 59.7(7) . . ?
B2 B7 H7 122.4 . . ?
B2 B7 B8 60.5(7) . . ?
B2 B7 B11 108.4(9) . . ?
B6 B7 H7 121.5 . . ?
B8 B7 B6 108.9(8) . . ?
B8 B7 H7 121.1 . . ?
B8 B7 B11 108.1(7) . . ?
B11 B7 B6 61.4(7) . . ?
B11 B7 H7 121.2 . . ?
C2 B8 B2 104.8(8) . . ?
C2 B8 B3 103.9(8) . . ?
C2 B8 B7 59.7(6) . . ?
C2 B8 H8 124.3 . . ?
C2 B8 B9 58.7(6) . . ?
B2 B8 B3 59.6(6) . . ?
B2 B8 H8 122.9 . . ?
B2 B8 B9 106.4(8) . . ?
B3 B8 H8 123.3 . . ?
B7 B8 B2 59.7(6) . . ?
B7 B8 B3 107.5(8) . . ?
B7 B8 H8 121.1 . . ?
B7 B8 B9 108.1(8) . . ?
B9 B8 B3 58.5(6) . . ?
B9 B8 H8 122.3 . . ?
C2 B9 B3 105.1(7) . . ?
C2 B9 B4 105.1(7) . . ?
C2 B9 B8 57.7(6) . . ?
C2 B9 H9 125.0 . . ?
C2 B9 B10 58.9(6) . . ?
B3 B9 B4 61.4(7) . . ?
B3 B9 B8 61.0(7) . . ?
B3 B9 H9 121.5 . . ?
B3 B9 B10 108.0(7) . . ?
B4 B9 H9 121.5 . . ?
B8 B9 B4 109.7(7) . . ?
B8 B9 H9 121.3 . . ?
B10 B9 B4 59.1(6) . . ?
B10 B9 B8 107.2(7) . . ?
B10 B9 H9 122.3 . . ?
C2 B10 B4 106.3(7) . . ?
C2 B10 B5 104.6(7) . . ?
C2 B10 B9 58.3(6) . . ?
C2 B10 H10 124.8 . . ?
C2 B10 B11 58.1(5) . . ?
B4 B10 B9 61.1(6) . . ?
B4 B10 H10 120.7 . . ?
B5 B10 B4 60.8(7) . . ?
B5 B10 B9 108.3(8) . . ?
B5 B10 H10 122.2 . . ?
B5 B10 B11 59.9(6) . . ?
B9 B10 H10 121.7 . . ?
B11 B10 B4 109.2(8) . . ?
B11 B10 B9 107.1(7) . . ?
B11 B10 H10 121.8 . . ?
C2 B11 B5 106.0(7) . . ?
C2 B11 B6 105.2(8) . . ?
C2 B11 B7 59.5(6) . . ?
C2 B11 B10 60.0(5) . . ?
C2 B11 H11 123.6 . . ?
B5 B11 B6 59.6(6) . . ?
B5 B11 B7 108.1(8) . . ?
B5 B11 B10 59.9(6) . . ?
B5 B11 H11 122.3 . . ?
B6 B11 H11 123.0 . . ?
B7 B11 B6 59.6(6) . . ?
B7 B11 H11 121.0 . . ?
B10 B11 B6 107.7(8) . . ?
B10 B11 B7 109.4(8) . . ?
B10 B11 H11 120.9 . . ?

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
C4 N2 C6 C7 61.5(13) . . . . ?
C4 N2 C8 C9 -56.9(12) . . . . ?
C4 N2 C10 C11 179.5(12) . . . . ?
C6 N2 C4 C5 57.8(14) . . . . ?
C6 N2 C8 C9 179.3(10) . . . . ?
C6 N2 C10 C11 -55.2(14) . . . . ?
C8 N2 C4 C5 -61.5(13) . . . . ?
C8 N2 C6 C7 -178.6(10) . . . . ?
C8 N2 C10 C11 62.9(14) . . . . ?
C10 N2 C4 C5 -178.8(12) . . . . ?
C10 N2 C6 C7 -59.1(12) . . . . ?
C10 N2 C8 C9 58.5(12) . . . . ?
C1 B1 B2 B3 -113.0(11) . . . . ?
C1 B1 B2 B6 105.9(11) . . . . ?
C1 B1 B2 B7 144.6(9) . . . . ?
C1 B1 B2 B8 -152.1(10) . . . . ?
C1 B1 B3 B2 108.3(10) . . . . ?
C1 B1 B3 B4 -112.3(11) . . . . ?
C1 B1 B3 B8 145.8(9) . . . . ?
C1 B1 B3 B9 -150.7(9) . . . . ?
C1 B1 B4 B3 113.5(12) . . . . ?
C1 B1 B4 B5 -110.3(11) . . . . ?
C1 B1 B4 B9 150.2(10) . . . . ?
C1 B1 B4 B10 -147.5(10) . . . . ?
C1 B1 B5 B4 112.5(10) . . . . ?
C1 B1 B5 B6 -106.2(10) . . . . ?
C1 B1 B5 B10 150.8(9) . . . . ?
C1 B1 B5 B11 -145.6(9) . . . . ?
C1 B1 B6 B2 -110.6(10) . . . . ?
C1 B1 B6 B5 111.9(10) . . . . ?
C1 B1 B6 B7 -148.7(9) . . . . ?
C1 B1 B6 B11 149.4(9) . . . . ?
C2 B7 B8 B2 133.3(8) . . . . ?
C2 B7 B8 B3 96.2(8) . . . . ?
C2 B7 B8 B9 34.5(7) . . . . ?
C2 B7 B11 B5 -98.2(8) . . . . ?
C2 B7 B11 B6 -134.2(8) . . . . ?
C2 B7 B11 B10 -34.6(7) . . . . ?
C2 B8 B9 B3 134.7(8) . . . . ?
C2 B8 B9 B4 95.8(8) . . . . ?
C2 B8 B9 B10 33.2(7) . . . . ?
C2 B9 B10 B4 135.8(8) . . . . ?
C2 B9 B10 B5 96.1(7) . . . . ?
C2 B9 B10 B11 32.9(7) . . . . ?
C2 B10 B11 B5 134.6(8) . . . . ?
C2 B10 B11 B6 97.6(8) . . . . ?
C2 B10 B11 B7 34.4(8) . . . . ?
C3 C2 B7 B2 149.8(9) . . . . ?
C3 C2 B7 B6 -148.2(8) . . . . ?
C3 C2 B7 B8 108.8(9) . . . . ?
C3 C2 B7 B11 -107.4(9) . . . . ?
C3 C2 B8 B2 -145.3(8) . . . . ?
C3 C2 B8 B3 152.9(7) . . . . ?
C3 C2 B8 B7 -104.8(9) . . . . ?
C3 C2 B8 B9 114.3(9) . . . . ?
C3 C2 B9 B3 -147.0(8) . . . . ?
C3 C2 B9 B4 149.1(8) . . . . ?
C3 C2 B9 B8 -106.9(9) . . . . ?
C3 C2 B9 B10 110.8(10) . . . . ?
C3 C2 B10 B4 -152.4(8) . . . . ?
C3 C2 B10 B5 144.3(9) . . . . ?
C3 C2 B10 B9 -112.9(9) . . . . ?
C3 C2 B10 B11 104.8(10) . . . . ?
C3 C2 B11 B5 -152.5(7) . . . . ?
C3 C2 B11 B6 145.4(7) . . . . ?
C3 C2 B11 B7 105.6(8) . . . . ?
C3 C2 B11 B10 -112.6(9) . . . . ?
B1 B2 B3 B4 -35.5(8) . . . . ?
B1 B2 B3 B8 -137.2(9) . . . . ?
B1 B2 B3 B9 -99.6(9) . . . . ?
B1 B2 B6 B5 38.0(8) . . . . ?
B1 B2 B6 B7 136.9(8) . . . . ?
B1 B2 B6 B11 99.7(8) . . . . ?
B1 B2 B7 C2 61.7(10) . . . . ?
B1 B2 B7 B6 -38.0(7) . . . . ?
B1 B2 B7 B8 101.7(8) . . . . ?
B1 B2 B7 B11 0.9(10) . . . . ?
B1 B2 B8 C2 -59.3(10) . . . . ?
B1 B2 B8 B3 38.3(8) . . . . ?
B1 B2 B8 B7 -99.9(9) . . . . ?
B1 B2 B8 B9 1.8(11) . . . . ?
B1 B3 B4 B5 -38.3(8) . . . . ?
B1 B3 B4 B9 -137.0(8) . . . . ?
B1 B3 B4 B10 -99.6(8) . . . . ?
B1 B3 B8 C2 61.0(8) . . . . ?
B1 B3 B8 B2 -38.3(7) . . . . ?
B1 B3 B8 B7 -1.2(10) . . . . ?
B1 B3 B8 B9 99.8(8) . . . . ?
B1 B3 B9 C2 -62.0(10) . . . . ?
B1 B3 B9 B4 37.2(7) . . . . ?
B1 B3 B9 B8 -100.5(8) . . . . ?
B1 B3 B9 B10 -0.4(10) . . . . ?
B1 B4 B5 B6 -34.8(8) . . . . ?
B1 B4 B5 B10 -137.2(8) . . . . ?
B1 B4 B5 B11 -100.5(9) . . . . ?
B1 B4 B9 C2 61.7(9) . . . . ?
B1 B4 B9 B3 -37.5(7) . . . . ?
B1 B4 B9 B8 1.2(10) . . . . ?
B1 B4 B9 B10 99.9(8) . . . . ?
B1 B4 B10 C2 -60.4(8) . . . . ?
B1 B4 B10 B5 37.4(7) . . . . ?
B1 B4 B10 B9 -98.6(8) . . . . ?
B1 B4 B10 B11 0.8(10) . . . . ?
B1 B5 B6 B2 -38.8(8) . . . . ?
B1 B5 B6 B7 -101.4(9) . . . . ?
B1 B5 B6 B11 -136.8(8) . . . . ?
B1 B5 B10 C2 63.0(10) . . . . ?
B1 B5 B10 B4 -37.8(7) . . . . ?
B1 B5 B10 B9 2.1(10) . . . . ?
B1 B5 B10 B11 101.6(9) . . . . ?
B1 B5 B11 C2 -60.0(8) . . . . ?
B1 B5 B11 B6 38.5(7) . . . . ?
B1 B5 B11 B7 2.5(9) . . . . ?
B1 B5 B11 B10 -99.9(8) . . . . ?
B1 B6 B7 C2 -59.0(10) . . . . ?
B1 B6 B7 B2 39.1(7) . . . . ?
B1 B6 B7 B8 2.6(11) . . . . ?
B1 B6 B7 B11 -98.2(8) . . . . ?
B1 B6 B11 C2 61.9(9) . . . . ?
B1 B6 B11 B5 -37.9(8) . . . . ?
B1 B6 B11 B7 101.7(9) . . . . ?
B1 B6 B11 B10 -0.9(10) . . . . ?
B2 B1 B3 B4 139.4(9) . . . . ?
B2 B1 B3 B8 37.5(7) . . . . ?
B2 B1 B3 B9 101.0(9) . . . . ?
B2 B1 B4 B3 -36.7(8) . . . . ?
B2 B1 B4 B5 99.5(9) . . . . ?
B2 B1 B4 B9 0.0(10) . . . . ?
B2 B1 B4 B10 62.3(10) . . . . ?
B2 B1 B5 B4 -103.8(8) . . . . ?
B2 B1 B5 B6 37.4(7) . . . . ?
B2 B1 B5 B10 -65.5(9) . . . . ?
B2 B1 B5 B11 -2.0(9) . . . . ?
B2 B1 B6 B5 -137.5(8) . . . . ?
B2 B1 B6 B7 -38.1(7) . . . . ?
B2 B1 B6 B11 -100.1(8) . . . . ?
B2 B3 B4 B1 36.5(8) . . . . ?
B2 B3 B4 B5 -1.7(11) . . . . ?
B2 B3 B4 B9 -100.5(9) . . . . ?
B2 B3 B4 B10 -63.1(9) . . . . ?
B2 B3 B8 C2 99.3(8) . . . . ?
B2 B3 B8 B7 37.1(7) . . . . ?
B2 B3 B8 B9 138.0(8) . . . . ?
B2 B3 B9 C2 1.7(11) . . . . ?
B2 B3 B9 B4 100.9(9) . . . . ?
B2 B3 B9 B8 -36.8(8) . . . . ?
B2 B3 B9 B10 63.3(10) . . . . ?
B2 B6 B7 C2 -98.1(8) . . . . ?
B2 B6 B7 B8 -36.6(7) . . . . ?
B2 B6 B7 B11 -137.4(8) . . . . ?
B2 B6 B11 C2 -2.5(10) . . . . ?
B2 B6 B11 B5 -102.3(8) . . . . ?
B2 B6 B11 B7 37.3(7) . . . . ?
B2 B6 B11 B10 -65.2(9) . . . . ?
B2 B7 B8 C2 -133.3(8) . . . . ?
B2 B7 B8 B3 -37.1(7) . . . . ?
B2 B7 B8 B9 -98.8(9) . . . . ?
B2 B7 B11 C2 96.1(8) . . . . ?
B2 B7 B11 B5 -2.1(10) . . . . ?
B2 B7 B11 B6 -38.1(7) . . . . ?
B2 B7 B11 B10 61.5(10) . . . . ?
B2 B8 B9 C2 -97.7(8) . . . . ?
B2 B8 B9 B3 37.0(8) . . . . ?
B2 B8 B9 B4 -1.9(11) . . . . ?
B2 B8 B9 B10 -64.4(10) . . . . ?
B3 B1 B2 B6 -141.1(9) . . . . ?
B3 B1 B2 B7 -102.3(8) . . . . ?
B3 B1 B2 B8 -39.1(8) . . . . ?
B3 B1 B4 B5 136.2(9) . . . . ?
B3 B1 B4 B9 36.7(8) . . . . ?
B3 B1 B4 B10 99.0(9) . . . . ?
B3 B1 B5 B4 -40.6(8) . . . . ?
B3 B1 B5 B6 100.6(9) . . . . ?
B3 B1 B5 B10 -2.4(11) . . . . ?
B3 B1 B5 B11 61.2(9) . . . . ?
B3 B1 B6 B2 34.8(7) . . . . ?
B3 B1 B6 B5 -102.7(8) . . . . ?
B3 B1 B6 B7 -3.3(11) . . . . ?
B3 B1 B6 B11 -65.3(10) . . . . ?
B3 B2 B6 B1 -35.0(8) . . . . ?
B3 B2 B6 B5 3.0(12) . . . . ?
B3 B2 B6 B7 101.9(9) . . . . ?
B3 B2 B6 B11 64.7(10) . . . . ?
B3 B2 B7 C2 -1.7(11) . . . . ?
B3 B2 B7 B6 -101.3(9) . . . . ?
B3 B2 B7 B8 38.3(8) . . . . ?
B3 B2 B7 B11 -62.5(11) . . . . ?
B3 B2 B8 C2 -97.6(8) . . . . ?
B3 B2 B8 B7 -138.2(9) . . . . ?
B3 B2 B8 B9 -36.4(8) . . . . ?
B3 B4 B5 B1 38.4(8) . . . . ?
B3 B4 B5 B6 3.6(10) . . . . ?
B3 B4 B5 B10 -98.8(8) . . . . ?
B3 B4 B5 B11 -62.1(10) . . . . ?
B3 B4 B9 C2 99.2(8) . . . . ?
B3 B4 B9 B8 38.7(8) . . . . ?
B3 B4 B9 B10 137.4(7) . . . . ?
B3 B4 B10 C2 1.7(9) . . . . ?
B3 B4 B10 B5 99.6(8) . . . . ?
B3 B4 B10 B9 -36.5(6) . . . . ?
B3 B4 B10 B11 62.9(9) . . . . ?
B3 B8 B9 C2 -134.7(8) . . . . ?
B3 B8 B9 B4 -38.9(8) . . . . ?
B3 B8 B9 B10 -101.4(8) . . . . ?
B3 B9 B10 C2 -97.1(8) . . . . ?
B3 B9 B10 B4 38.7(8) . . . . ?
B3 B9 B10 B5 -1.0(10) . . . . ?
B3 B9 B10 B11 -64.3(10) . . . . ?
B4 B1 B2 B3 37.9(8) . . . . ?
B4 B1 B2 B6 -103.2(9) . . . . ?
B4 B1 B2 B7 -64.5(10) . . . . ?
B4 B1 B2 B8 -1.2(12) . . . . ?
B4 B1 B3 B2 -139.4(9) . . . . ?
B4 B1 B3 B8 -101.9(8) . . . . ?
B4 B1 B3 B9 -38.4(7) . . . . ?
B4 B1 B5 B6 141.2(8) . . . . ?
B4 B1 B5 B10 38.2(7) . . . . ?
B4 B1 B5 B11 101.8(8) . . . . ?
B4 B1 B6 B2 101.5(9) . . . . ?
B4 B1 B6 B5 -36.1(8) . . . . ?
B4 B1 B6 B7 63.4(10) . . . . ?
B4 B1 B6 B11 1.4(11) . . . . ?
B4 B3 B8 C2 -0.4(9) . . . . ?
B4 B3 B8 B2 -99.7(9) . . . . ?
B4 B3 B8 B7 -62.6(9) . . . . ?
B4 B3 B8 B9 38.4(7) . . . . ?
B4 B3 B9 C2 -99.2(8) . . . . ?
B4 B3 B9 B8 -137.7(8) . . . . ?
B4 B3 B9 B10 -37.6(7) . . . . ?
B4 B5 B6 B1 34.7(8) . . . . ?
B4 B5 B6 B2 -4.1(11) . . . . ?
B4 B5 B6 B7 -66.7(10) . . . . ?
B4 B5 B6 B11 -102.1(8) . . . . ?
B4 B5 B10 C2 100.8(8) . . . . ?
B4 B5 B10 B9 39.9(7) . . . . ?
B4 B5 B10 B11 139.4(8) . . . . ?
B4 B5 B11 C2 3.1(10) . . . . ?
B4 B5 B11 B6 101.6(9) . . . . ?
B4 B5 B11 B7 65.6(9) . . . . ?
B4 B5 B11 B10 -36.8(7) . . . . ?
B4 B9 B10 C2 -135.8(8) . . . . ?
B4 B9 B10 B5 -39.7(7) . . . . ?
B4 B9 B10 B11 -102.9(9) . . . . ?
B4 B10 B11 C2 -97.6(8) . . . . ?
B4 B10 B11 B5 37.0(8) . . . . ?
B4 B10 B11 B6 0.0(10) . . . . ?
B4 B10 B11 B7 -63.2(10) . . . . ?
B5 B1 B2 B3 103.0(8) . . . . ?
B5 B1 B2 B6 -38.1(7) . . . . ?
B5 B1 B2 B7 0.7(10) . . . . ?
B5 B1 B2 B8 64.0(10) . . . . ?
B5 B1 B3 B2 -99.2(9) . . . . ?
B5 B1 B3 B4 40.2(8) . . . . ?
B5 B1 B3 B8 -61.8(10) . . . . ?
B5 B1 B3 B9 1.8(11) . . . . ?
B5 B1 B4 B3 -136.2(9) . . . . ?
B5 B1 B4 B9 -99.5(8) . . . . ?
B5 B1 B4 B10 -37.2(7) . . . . ?
B5 B1 B6 B2 137.5(8) . . . . ?
B5 B1 B6 B7 99.4(8) . . . . ?
B5 B1 B6 B11 37.5(8) . . . . ?
B5 B4 B9 C2 -0.1(10) . . . . ?
B5 B4 B9 B3 -99.3(8) . . . . ?
B5 B4 B9 B8 -60.6(10) . . . . ?
B5 B4 B9 B10 38.1(7) . . . . ?
B5 B4 B10 C2 -97.9(7) . . . . ?
B5 B4 B10 B9 -136.0(8) . . . . ?
B5 B4 B10 B11 -36.6(8) . . . . ?
B5 B6 B7 C2 3.9(11) . . . . ?
B5 B6 B7 B2 102.0(8) . . . . ?
B5 B6 B7 B8 65.5(10) . . . . ?
B5 B6 B7 B11 -35.3(8) . . . . ?
B5 B6 B11 C2 99.9(8) . . . . ?
B5 B6 B11 B7 139.7(8) . . . . ?
B5 B6 B11 B10 37.1(7) . . . . ?
B5 B10 B11 C2 -134.6(8) . . . . ?
B5 B10 B11 B6 -37.0(7) . . . . ?
B5 B10 B11 B7 -100.2(9) . . . . ?
B6 B1 B2 B3 141.1(9) . . . . ?
B6 B1 B2 B7 38.8(8) . . . . ?
B6 B1 B2 B8 102.0(9) . . . . ?
B6 B1 B3 B2 -34.7(8) . . . . ?
B6 B1 B3 B4 104.7(9) . . . . ?
B6 B1 B3 B8 2.8(10) . . . . ?
B6 B1 B3 B9 66.3(10) . . . . ?
B6 B1 B4 B3 -100.4(9) . . . . ?
B6 B1 B4 B5 35.8(8) . . . . ?
B6 B1 B4 B9 -63.7(10) . . . . ?
B6 B1 B4 B10 -1.4(10) . . . . ?
B6 B1 B5 B4 -141.2(8) . . . . ?
B6 B1 B5 B10 -103.0(8) . . . . ?
B6 B1 B5 B11 -39.4(7) . . . . ?
B6 B2 B3 B1 34.7(8) . . . . ?
B6 B2 B3 B4 -0.7(11) . . . . ?
B6 B2 B3 B8 -102.4(9) . . . . ?
B6 B2 B3 B9 -64.9(11) . . . . ?
B6 B2 B7 C2 99.7(8) . . . . ?
B6 B2 B7 B8 139.6(8) . . . . ?
B6 B2 B7 B11 38.8(7) . . . . ?
B6 B2 B8 C2 3.7(9) . . . . ?
B6 B2 B8 B3 101.3(8) . . . . ?
B6 B2 B8 B7 -36.9(8) . . . . ?
B6 B2 B8 B9 64.9(10) . . . . ?
B6 B5 B10 C2 -0.3(11) . . . . ?
B6 B5 B10 B4 -101.0(9) . . . . ?
B6 B5 B10 B9 -61.2(10) . . . . ?
B6 B5 B10 B11 38.4(8) . . . . ?
B6 B5 B11 C2 -98.5(8) . . . . ?
B6 B5 B11 B7 -36.0(7) . . . . ?
B6 B5 B11 B10 -138.4(8) . . . . ?
B6 B7 B8 C2 -97.0(8) . . . . ?
B6 B7 B8 B2 36.2(7) . . . . ?
B6 B7 B8 B3 -0.8(10) . . . . ?
B6 B7 B8 B9 -62.5(10) . . . . ?
B6 B7 B11 C2 134.2(8) . . . . ?
B6 B7 B11 B5 36.0(7) . . . . ?
B6 B7 B11 B10 99.6(9) . . . . ?
B7 C2 C3 O1 5.9(15) . . . . ?
B7 C2 C3 O2 -169.3(8) . . . . ?
B7 C2 B8 B2 -40.6(7) . . . . ?
B7 C2 B8 B3 -102.3(8) . . . . ?
B7 C2 B8 B9 -141.0(8) . . . . ?
B7 C2 B9 B3 -2.9(11) . . . . ?
B7 C2 B9 B4 -66.8(10) . . . . ?
B7 C2 B9 B8 37.2(8) . . . . ?
B7 C2 B9 B10 -105.0(9) . . . . ?
B7 C2 B10 B4 66.2(9) . . . . ?
B7 C2 B10 B5 2.9(11) . . . . ?
B7 C2 B10 B9 105.7(9) . . . . ?
B7 C2 B10 B11 -36.6(8) . . . . ?
B7 C2 B11 B5 102.0(8) . . . . ?
B7 C2 B11 B6 39.9(7) . . . . ?
B7 C2 B11 B10 141.8(8) . . . . ?
B7 B2 B3 B1 99.6(9) . . . . ?
B7 B2 B3 B4 64.1(11) . . . . ?
B7 B2 B3 B8 -37.6(9) . . . . ?
B7 B2 B3 B9 0.0(12) . . . . ?
B7 B2 B6 B1 -136.9(8) . . . . ?
B7 B2 B6 B5 -99.0(8) . . . . ?
B7 B2 B6 B11 -37.2(7) . . . . ?
B7 B2 B8 C2 40.6(7) . . . . ?
B7 B2 B8 B3 138.2(9) . . . . ?
B7 B2 B8 B9 101.8(9) . . . . ?
B7 B6 B11 C2 -39.8(7) . . . . ?
B7 B6 B11 B5 -139.7(8) . . . . ?
B7 B6 B11 B10 -102.6(8) . . . . ?
B7 B8 B9 C2 -34.9(8) . . . . ?
B7 B8 B9 B3 99.7(9) . . . . ?
B7 B8 B9 B4 60.9(11) . . . . ?
B7 B8 B9 B10 -1.7(11) . . . . ?
B8 C2 C3 O1 75.3(14) . . . . ?
B8 C2 C3 O2 -99.9(9) . . . . ?
B8 C2 B7 B2 40.9(8) . . . . ?
B8 C2 B7 B6 103.0(9) . . . . ?
B8 C2 B7 B11 143.8(9) . . . . ?
B8 C2 B9 B3 -40.1(8) . . . . ?
B8 C2 B9 B4 -104.0(8) . . . . ?
B8 C2 B9 B10 -142.3(7) . . . . ?
B8 C2 B10 B4 -2.2(9) . . . . ?
B8 C2 B10 B5 -65.5(9) . . . . ?
B8 C2 B10 B9 37.3(7) . . . . ?
B8 C2 B10 B11 -105.0(8) . . . . ?
B8 C2 B11 B5 67.2(9) . . . . ?
B8 C2 B11 B6 5.1(10) . . . . ?
B8 C2 B11 B7 -34.7(8) . . . . ?
B8 C2 B11 B10 107.0(8) . . . . ?
B8 B2 B3 B1 137.2(9) . . . . ?
B8 B2 B3 B4 101.7(9) . . . . ?
B8 B2 B3 B9 37.6(8) . . . . ?
B8 B2 B6 B1 -100.5(8) . . . . ?
B8 B2 B6 B5 -62.6(10) . . . . ?
B8 B2 B6 B7 36.4(7) . . . . ?
B8 B2 B6 B11 -0.8(10) . . . . ?
B8 B2 B7 C2 -40.0(7) . . . . ?
B8 B2 B7 B6 -139.6(8) . . . . ?
B8 B2 B7 B11 -100.8(8) . . . . ?
B8 B3 B4 B1 98.8(8) . . . . ?
B8 B3 B4 B5 60.5(9) . . . . ?
B8 B3 B4 B9 -38.2(7) . . . . ?
B8 B3 B4 B10 -0.8(9) . . . . ?
B8 B3 B9 C2 38.5(7) . . . . ?
B8 B3 B9 B4 137.7(8) . . . . ?
B8 B3 B9 B10 100.1(8) . . . . ?
B8 B7 B11 C2 32.0(8) . . . . ?
B8 B7 B11 B5 -66.2(10) . . . . ?
B8 B7 B11 B6 -102.1(9) . . . . ?
B8 B7 B11 B10 -2.6(11) . . . . ?
B8 B9 B10 C2 -32.7(7) . . . . ?
B8 B9 B10 B4 103.0(8) . . . . ?
B8 B9 B10 B5 63.3(9) . . . . ?
B8 B9 B10 B11 0.1(10) . . . . ?
B9 C2 C3 O1 149.7(12) . . . . ?
B9 C2 C3 O2 -25.5(12) . . . . ?
B9 C2 B7 B2 2.9(11) . . . . ?
B9 C2 B7 B6 65.0(10) . . . . ?
B9 C2 B7 B8 -38.0(8) . . . . ?
B9 C2 B7 B11 105.7(8) . . . . ?
B9 C2 B8 B2 100.4(8) . . . . ?
B9 C2 B8 B3 38.7(7) . . . . ?
B9 C2 B8 B7 141.0(8) . . . . ?
B9 C2 B10 B4 -39.5(7) . . . . ?
B9 C2 B10 B5 -102.8(9) . . . . ?
B9 C2 B10 B11 -142.4(8) . . . . ?
B9 C2 B11 B5 -3.3(10) . . . . ?
B9 C2 B11 B6 -65.4(9) . . . . ?
B9 C2 B11 B7 -105.3(9) . . . . ?
B9 C2 B11 B10 36.5(8) . . . . ?
B9 B3 B4 B1 137.0(8) . . . . ?
B9 B3 B4 B5 98.7(8) . . . . ?
B9 B3 B4 B10 37.4(7) . . . . ?
B9 B3 B8 C2 -38.8(6) . . . . ?
B9 B3 B8 B2 -138.0(8) . . . . ?
B9 B3 B8 B7 -101.0(8) . . . . ?
B9 B4 B5 B1 98.6(8) . . . . ?
B9 B4 B5 B6 63.8(10) . . . . ?
B9 B4 B5 B10 -38.6(7) . . . . ?
B9 B4 B5 B11 -1.9(10) . . . . ?
B9 B4 B10 C2 38.2(7) . . . . ?
B9 B4 B10 B5 136.0(8) . . . . ?
B9 B4 B10 B11 99.4(8) . . . . ?
B9 B10 B11 C2 -32.9(7) . . . . ?
B9 B10 B11 B5 101.7(9) . . . . ?
B9 B10 B11 B6 64.7(10) . . . . ?
B9 B10 B11 B7 1.5(11) . . . . ?
B10 C2 C3 O1 -135.0(12) . . . . ?
B10 C2 C3 O2 49.8(11) . . . . ?
B10 C2 B7 B2 -66.4(10) . . . . ?
B10 C2 B7 B6 -4.3(11) . . . . ?
B10 C2 B7 B8 -107.3(9) . . . . ?
B10 C2 B7 B11 36.4(8) . . . . ?
B10 C2 B8 B2 63.4(9) . . . . ?
B10 C2 B8 B3 1.6(9) . . . . ?
B10 C2 B8 B7 103.9(9) . . . . ?
B10 C2 B8 B9 -37.0(7) . . . . ?
B10 C2 B9 B3 102.1(8) . . . . ?
B10 C2 B9 B4 38.3(7) . . . . ?
B10 C2 B9 B8 142.3(7) . . . . ?
B10 C2 B11 B5 -39.8(7) . . . . ?
B10 C2 B11 B6 -101.9(8) . . . . ?
B10 C2 B11 B7 -141.8(8) . . . . ?
B10 B4 B5 B1 137.2(8) . . . . ?
B10 B4 B5 B6 102.4(9) . . . . ?
B10 B4 B5 B11 36.7(7) . . . . ?
B10 B4 B9 C2 -38.2(7) . . . . ?
B10 B4 B9 B3 -137.4(7) . . . . ?
B10 B4 B9 B8 -98.7(8) . . . . ?
B10 B5 B6 B1 99.1(9) . . . . ?
B10 B5 B6 B2 60.3(11) . . . . ?
B10 B5 B6 B7 -2.3(11) . . . . ?
B10 B5 B6 B11 -37.7(8) . . . . ?
B10 B5 B11 C2 39.9(7) . . . . ?
B10 B5 B11 B6 138.4(8) . . . . ?
B10 B5 B11 B7 102.4(8) . . . . ?
B11 C2 C3 O1 -63.8(14) . . . . ?
B11 C2 C3 O2 121.0(8) . . . . ?
B11 C2 B7 B2 -102.9(9) . . . . ?
B11 C2 B7 B6 -40.8(8) . . . . ?
B11 C2 B7 B8 -143.8(9) . . . . ?
B11 C2 B8 B2 -5.6(10) . . . . ?
B11 C2 B8 B3 -67.4(8) . . . . ?
B11 C2 B8 B7 35.0(8) . . . . ?
B11 C2 B8 B9 -106.0(8) . . . . ?
B11 C2 B9 B3 66.0(10) . . . . ?
B11 C2 B9 B4 2.1(10) . . . . ?
B11 C2 B9 B8 106.1(9) . . . . ?
B11 C2 B9 B10 -36.1(8) . . . . ?
B11 C2 B10 B4 102.8(8) . . . . ?
B11 C2 B10 B5 39.5(7) . . . . ?
B11 C2 B10 B9 142.4(8) . . . . ?
B11 B5 B6 B1 136.8(8) . . . . ?
B11 B5 B6 B2 98.0(9) . . . . ?
B11 B5 B6 B7 35.4(8) . . . . ?
B11 B5 B10 C2 -38.6(7) . . . . ?
B11 B5 B10 B4 -139.4(8) . . . . ?
B11 B5 B10 B9 -99.6(8) . . . . ?
B11 B6 B7 C2 39.2(7) . . . . ?
B11 B6 B7 B2 137.4(8) . . . . ?
B11 B6 B7 B8 100.8(8) . . . . ?
B11 B7 B8 C2 -31.9(7) . . . . ?
B11 B7 B8 B2 101.4(9) . . . . ?
B11 B7 B8 B3 64.3(10) . . . . ?
B11 B7 B8 B9 2.6(11) . . . . ?

_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_161110_2016_zk_dicn
_database_code_depnum_ccdc_archive 'CCDC 1559904'
_audit_update_record             
;
2017-12-11 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H24 B22 N2, 2(C8 H20 N)'
_chemical_formula_sum            'C26 H64 B22 N4'
_chemical_formula_weight         670.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 b1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      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                   8.5061(6)
_cell_length_b                   10.3155(9)
_cell_length_c                   12.1216(11)
_cell_angle_alpha                91.607(7)
_cell_angle_beta                 96.421(7)
_cell_angle_gamma                92.598(6)
_cell_volume                     1055.26(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3512
_cell_measurement_theta_min      3.1874
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6948
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.194
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -61.00   34.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6871  -38.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   76.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6871   38.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega  -77.00   21.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.5621  -77.0000 -180.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0120894000
_diffrn_orient_matrix_UB_12      0.0649491000
_diffrn_orient_matrix_UB_13      0.0165687000
_diffrn_orient_matrix_UB_21      0.0178044000
_diffrn_orient_matrix_UB_22      -0.0157782000
_diffrn_orient_matrix_UB_23      0.0564598000
_diffrn_orient_matrix_UB_31      0.0812106000
_diffrn_orient_matrix_UB_32      0.0166041000
_diffrn_orient_matrix_UB_33      -0.0030082000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2502
_reflns_number_total             3863
_reflns_odcompleteness_completeness 99.58
_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 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.022
_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)+(0.0890P)²+0.0847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1885
_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:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
2.d Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3A), B4(H4A), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10),
 B11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N1 N 0.6958(3) 0.6277(2) 0.9709(2) 0.0761(7) Uani 1 1 d . . . . .
C1 C 0.2356(2) 0.88569(19) 0.65702(16) 0.0344(5) Uani 1 1 d . . . . .
C2 C 0.1148(2) 0.9466(2) 0.57620(16) 0.0358(5) Uani 1 1 d . . . . .
C3 C -0.0458(2) 0.9206(2) 0.57948(18) 0.0438(6) Uani 1 1 d . . . . .
H3 H -0.0788 0.8662 0.6332 0.053 Uiso 1 1 calc R . . . .
C4 C 0.1580(2) 1.0266(2) 0.49500(18) 0.0431(6) Uani 1 1 d . . . . .
H4 H 0.2649 1.0456 0.4901 0.052 Uiso 1 1 calc R . . . .
C5 C 0.6088(3) 0.6799(3) 0.9118(2) 0.0538(6) Uani 1 1 d . . . . .
B1 B 0.4892(3) 0.7478(3) 0.8288(2) 0.0427(6) Uani 1 1 d . . . . .
B2 B 0.5410(3) 0.8031(3) 0.7002(2) 0.0448(6) Uani 1 1 d . . . . .
H2 H 0.6597 0.7923 0.6742 0.054 Uiso 1 1 calc R . . . .
B3 B 0.5065(3) 0.9164(3) 0.8072(2) 0.0473(7) Uani 1 1 d . . . . .
H3A H 0.6029 0.9795 0.8507 0.057 Uiso 1 1 calc R . . . .
B4 B 0.3500(3) 0.8515(3) 0.8771(2) 0.0471(7) Uani 1 1 d . . . . .
H4A H 0.3442 0.8726 0.9660 0.057 Uiso 1 1 calc R . . . .
B5 B 0.2866(3) 0.6965(3) 0.8129(2) 0.0449(6) Uani 1 1 d . . . . .
H5 H 0.2397 0.6167 0.8600 0.054 Uiso 1 1 calc R . . . .
B6 B 0.4052(3) 0.6673(3) 0.7031(2) 0.0462(7) Uani 1 1 d . . . . .
H6 H 0.4352 0.5687 0.6789 0.055 Uiso 1 1 calc R . . . .
B7 B 0.3691(3) 0.7882(3) 0.6049(2) 0.0407(6) Uani 1 1 d . . . . .
H7 H 0.3744 0.7690 0.5157 0.049 Uiso 1 1 calc R . . . .
B8 B 0.4313(3) 0.9408(3) 0.6689(2) 0.0433(6) Uani 1 1 d . . . . .
H8 H 0.4768 1.0209 0.6215 0.052 Uiso 1 1 calc R . . . .
B9 B 0.3137(3) 0.9698(3) 0.7770(2) 0.0451(6) Uani 1 1 d . . . . .
H9 H 0.2826 1.0687 0.7997 0.054 Uiso 1 1 calc R . . . .
B10 B 0.1788(3) 0.8348(3) 0.7806(2) 0.0447(6) Uani 1 1 d . . . . .
H10 H 0.0598 0.8457 0.8060 0.054 Uiso 1 1 calc R . . . .
B11 B 0.2131(3) 0.7232(2) 0.6743(2) 0.0416(6) Uani 1 1 d . . . . .
H11 H 0.1160 0.6612 0.6301 0.050 Uiso 1 1 calc R . . . .
N2 N 0.11906(19) 0.67115(18) 0.23077(15) 0.0462(5) Uani 1 1 d . . . . .
C6 C 0.0131(3) 0.7335(2) 0.3067(2) 0.0582(7) Uani 1 1 d . . . . .
H6A H 0.0643 0.7327 0.3823 0.070 Uiso 1 1 calc R . . . .
H6B H 0.0030 0.8236 0.2873 0.070 Uiso 1 1 calc R . . . .
C7 C -0.1498(3) 0.6702(3) 0.3033(3) 0.0763(9) Uani 1 1 d . . . . .
H7A H -0.2006 0.6674 0.2284 0.114 Uiso 1 1 calc GR . . . .
H7B H -0.2111 0.7192 0.3500 0.114 Uiso 1 1 calc GR . . . .
H7C H -0.1421 0.5834 0.3293 0.114 Uiso 1 1 calc GR . . . .
C8 C 0.0488(3) 0.6738(3) 0.1119(2) 0.0752(9) Uani 1 1 d . . . . .
H8A H -0.0507 0.6228 0.1033 0.090 Uiso 1 1 calc R . . . .
H8B H 0.1195 0.6325 0.0658 0.090 Uiso 1 1 calc R . . . .
C9 C 0.0192(4) 0.8073(4) 0.0706(3) 0.0998(12) Uani 1 1 d . . . . .
H9A H -0.0139 0.8019 -0.0079 0.150 Uiso 1 1 calc GR . . . .
H9B H 0.1148 0.8611 0.0848 0.150 Uiso 1 1 calc GR . . . .
H9C H -0.0623 0.8444 0.1084 0.150 Uiso 1 1 calc GR . . . .
C10 C 0.1372(3) 0.5283(3) 0.2594(3) 0.0672(8) Uani 1 1 d . . . . .
H10A H 0.0342 0.4830 0.2445 0.081 Uiso 1 1 calc R . . . .
H10B H 0.2062 0.4903 0.2102 0.081 Uiso 1 1 calc R . . . .
C11 C 0.2023(4) 0.5050(3) 0.3770(3) 0.0849(10) Uani 1 1 d . . . . .
H11A H 0.2112 0.4135 0.3867 0.127 Uiso 1 1 calc GR . . . .
H11B H 0.1323 0.5383 0.4267 0.127 Uiso 1 1 calc GR . . . .
H11C H 0.3049 0.5484 0.3928 0.127 Uiso 1 1 calc GR . . . .
C12 C 0.2771(3) 0.7440(3) 0.2494(2) 0.0597(7) Uani 1 1 d . . . . .
H12A H 0.3162 0.7410 0.3275 0.072 Uiso 1 1 calc R . . . .
H12B H 0.2616 0.8343 0.2328 0.072 Uiso 1 1 calc R . . . .
C13 C 0.4031(3) 0.6957(3) 0.1823(3) 0.0712(8) Uani 1 1 d . . . . .
H13A H 0.3620 0.6887 0.1052 0.107 Uiso 1 1 calc GR . . . .
H13B H 0.4337 0.6121 0.2073 0.107 Uiso 1 1 calc GR . . . .
H13C H 0.4936 0.7557 0.1918 0.107 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
N1 C5 1.136(3) . ?
C1 C2 1.510(3) . ?
C1 B7 1.711(3) . ?
C1 B8 1.723(3) . ?
C1 B9 1.724(3) . ?
C1 B10 1.714(3) . ?
C1 B11 1.700(3) . ?
C2 C3 1.385(3) . ?
C2 C4 1.373(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) 2_576 ?
C4 C3 1.380(3) 2_576 ?
C4 H4 0.9300 . ?
C5 B1 1.553(3) . ?
B1 B2 1.769(4) . ?
B1 B3 1.769(4) . ?
B1 B4 1.768(3) . ?
B1 B5 1.768(3) . ?
B1 B6 1.776(4) . ?
B2 H2 1.1000 . ?
B2 B3 1.779(4) . ?
B2 B6 1.779(4) . ?
B2 B7 1.757(3) . ?
B2 B8 1.763(4) . ?
B3 H3A 1.1000 . ?
B3 B4 1.773(4) . ?
B3 B8 1.755(4) . ?
B3 B9 1.756(3) . ?
B4 H4A 1.1000 . ?
B4 B5 1.792(4) . ?
B4 B9 1.758(4) . ?
B4 B10 1.762(4) . ?
B5 H5 1.1000 . ?
B5 B6 1.785(4) . ?
B5 B10 1.760(4) . ?
B5 B11 1.759(3) . ?
B6 H6 1.1000 . ?
B6 B7 1.761(4) . ?
B6 B11 1.759(3) . ?
B7 H7 1.1000 . ?
B7 B8 1.768(4) . ?
B7 B11 1.766(3) . ?
B8 H8 1.1000 . ?
B8 B9 1.762(4) . ?
B9 H9 1.1000 . ?
B9 B10 1.769(4) . ?
B10 H10 1.1000 . ?
B10 B11 1.762(4) . ?
B11 H11 1.1000 . ?
N2 C6 1.509(3) . ?
N2 C8 1.498(3) . ?
N2 C10 1.534(3) . ?
N2 C12 1.502(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.501(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.502(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.500(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.509(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 B7 118.29(16) . . ?
C2 C1 B8 120.06(18) . . ?
C2 C1 B9 120.04(17) . . ?
C2 C1 B10 118.44(16) . . ?
C2 C1 B11 117.37(16) . . ?
B7 C1 B8 61.97(14) . . ?
B7 C1 B9 112.60(15) . . ?
B7 C1 B10 113.16(17) . . ?
B8 C1 B9 61.49(14) . . ?
B10 C1 B8 112.48(16) . . ?
B10 C1 B9 61.95(15) . . ?
B11 C1 B7 62.35(14) . . ?
B11 C1 B8 112.99(16) . . ?
B11 C1 B9 112.93(17) . . ?
B11 C1 B10 62.13(14) . . ?
C3 C2 C1 120.77(19) . . ?
C4 C2 C1 122.07(18) . . ?
C4 C2 C3 117.14(19) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(2) 2_576 . ?
C4 C3 H3 119.2 2_576 . ?
C2 C4 C3 121.23(19) . 2_576 ?
C2 C4 H4 119.4 . . ?
C3 C4 H4 119.4 2_576 . ?
N1 C5 B1 178.4(3) . . ?
C5 B1 B2 121.86(18) . . ?
C5 B1 B3 121.8(2) . . ?
C5 B1 B4 120.8(2) . . ?
C5 B1 B5 120.2(2) . . ?
C5 B1 B6 120.9(2) . . ?
B2 B1 B6 60.23(15) . . ?
B3 B1 B2 60.40(15) . . ?
B3 B1 B6 108.88(18) . . ?
B4 B1 B2 108.89(18) . . ?
B4 B1 B3 60.16(15) . . ?
B4 B1 B6 109.34(17) . . ?
B5 B1 B2 108.97(17) . . ?
B5 B1 B3 109.14(17) . . ?
B5 B1 B4 60.91(15) . . ?
B5 B1 B6 60.49(14) . . ?
B1 B2 H2 122.3 . . ?
B1 B2 B3 59.79(15) . . ?
B1 B2 B6 60.06(15) . . ?
B3 B2 H2 121.8 . . ?
B6 B2 H2 121.5 . . ?
B6 B2 B3 108.26(18) . . ?
B7 B2 B1 107.24(17) . . ?
B7 B2 H2 121.9 . . ?
B7 B2 B3 107.76(16) . . ?
B7 B2 B6 59.73(14) . . ?
B7 B2 B8 60.29(14) . . ?
B8 B2 B1 106.98(17) . . ?
B8 B2 H2 122.0 . . ?
B8 B2 B3 59.41(14) . . ?
B8 B2 B6 108.04(16) . . ?
B1 B3 B2 59.82(15) . . ?
B1 B3 H3A 122.3 . . ?
B1 B3 B4 59.91(15) . . ?
B2 B3 H3A 121.6 . . ?
B4 B3 B2 108.23(19) . . ?
B4 B3 H3A 121.6 . . ?
B8 B3 B1 107.32(19) . . ?
B8 B3 B2 59.82(15) . . ?
B8 B3 H3A 121.8 . . ?
B8 B3 B4 108.12(17) . . ?
B8 B3 B9 60.23(14) . . ?
B9 B3 B1 107.20(18) . . ?
B9 B3 B2 107.96(18) . . ?
B9 B3 H3A 121.9 . . ?
B9 B3 B4 59.74(15) . . ?
B1 B4 B3 59.93(15) . . ?
B1 B4 H4A 122.5 . . ?
B1 B4 B5 59.53(14) . . ?
B3 B4 H4A 121.7 . . ?
B3 B4 B5 107.86(18) . . ?
B5 B4 H4A 122.0 . . ?
B9 B4 B1 107.17(18) . . ?
B9 B4 B3 59.67(15) . . ?
B9 B4 H4A 121.8 . . ?
B9 B4 B5 107.77(18) . . ?
B9 B4 B10 60.36(15) . . ?
B10 B4 B1 106.69(18) . . ?
B10 B4 B3 107.80(18) . . ?
B10 B4 H4A 122.1 . . ?
B10 B4 B5 59.37(15) . . ?
B1 B5 B4 59.56(14) . . ?
B1 B5 H5 122.5 . . ?
B1 B5 B6 59.98(14) . . ?
B4 B5 H5 122.0 . . ?
B6 B5 B4 107.86(18) . . ?
B6 B5 H5 121.7 . . ?
B10 B5 B1 106.78(19) . . ?
B10 B5 B4 59.45(15) . . ?
B10 B5 H5 122.1 . . ?
B10 B5 B6 107.70(18) . . ?
B11 B5 B1 106.87(18) . . ?
B11 B5 B4 107.38(19) . . ?
B11 B5 H5 122.2 . . ?
B11 B5 B6 59.51(14) . . ?
B11 B5 B10 60.07(14) . . ?
B1 B6 B2 59.71(15) . . ?
B1 B6 B5 59.54(14) . . ?
B1 B6 H6 122.7 . . ?
B2 B6 B5 107.79(18) . . ?
B2 B6 H6 121.9 . . ?
B5 B6 H6 121.8 . . ?
B7 B6 B1 106.81(19) . . ?
B7 B6 B2 59.54(14) . . ?
B7 B6 B5 107.81(17) . . ?
B7 B6 H6 122.0 . . ?
B11 B6 B1 106.54(18) . . ?
B11 B6 B2 107.54(18) . . ?
B11 B6 B5 59.54(14) . . ?
B11 B6 H6 122.2 . . ?
B11 B6 B7 60.21(14) . . ?
C1 B7 B2 105.98(16) . . ?
C1 B7 B6 105.64(17) . . ?
C1 B7 H7 124.0 . . ?
C1 B7 B8 59.36(13) . . ?
C1 B7 B11 58.53(13) . . ?
B2 B7 B6 60.73(14) . . ?
B2 B7 H7 121.8 . . ?
B2 B7 B8 60.00(14) . . ?
B2 B7 B11 108.18(18) . . ?
B6 B7 H7 121.8 . . ?
B6 B7 B8 108.61(18) . . ?
B6 B7 B11 59.84(14) . . ?
B8 B7 H7 121.4 . . ?
B11 B7 H7 121.9 . . ?
B11 B7 B8 107.78(17) . . ?
C1 B8 B2 105.21(18) . . ?
C1 B8 B3 105.67(17) . . ?
C1 B8 B7 58.67(12) . . ?
C1 B8 H8 124.2 . . ?
C1 B8 B9 59.27(13) . . ?
B2 B8 B7 59.71(14) . . ?
B2 B8 H8 122.0 . . ?
B3 B8 B2 60.77(15) . . ?
B3 B8 B7 108.38(19) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 59.91(14) . . ?
B7 B8 H8 121.7 . . ?
B9 B8 B2 108.46(19) . . ?
B9 B8 B7 108.09(18) . . ?
B9 B8 H8 121.3 . . ?
C1 B9 B3 105.60(17) . . ?
C1 B9 B4 105.59(18) . . ?
C1 B9 B8 59.23(13) . . ?
C1 B9 H9 124.1 . . ?
C1 B9 B10 58.75(13) . . ?
B3 B9 B4 60.59(15) . . ?
B3 B9 B8 59.86(14) . . ?
B3 B9 H9 122.0 . . ?
B3 B9 B10 108.19(19) . . ?
B4 B9 B8 108.49(17) . . ?
B4 B9 H9 121.9 . . ?
B4 B9 B10 59.93(15) . . ?
B8 B9 H9 121.4 . . ?
B8 B9 B10 108.02(18) . . ?
B10 B9 H9 121.7 . . ?
C1 B10 B4 105.85(17) . . ?
C1 B10 B5 105.67(17) . . ?
C1 B10 B9 59.30(14) . . ?
C1 B10 H10 124.1 . . ?
C1 B10 B11 58.56(13) . . ?
B4 B10 B9 59.71(15) . . ?
B4 B10 H10 121.6 . . ?
B4 B10 B11 108.64(17) . . ?
B5 B10 B4 61.17(14) . . ?
B5 B10 B9 108.68(17) . . ?
B5 B10 H10 121.6 . . ?
B5 B10 B11 59.94(14) . . ?
B9 B10 H10 121.5 . . ?
B11 B10 B9 107.86(17) . . ?
B11 B10 H10 121.7 . . ?
C1 B11 B5 106.29(18) . . ?
C1 B11 B6 106.18(17) . . ?
C1 B11 B7 59.12(13) . . ?
C1 B11 B10 59.31(14) . . ?
C1 B11 H11 123.6 . . ?
B5 B11 B7 108.73(17) . . ?
B5 B11 B10 59.99(14) . . ?
B5 B11 H11 121.6 . . ?
B6 B11 B5 60.96(14) . . ?
B6 B11 B7 59.95(14) . . ?
B6 B11 B10 108.78(18) . . ?
B6 B11 H11 121.6 . . ?
B7 B11 H11 121.5 . . ?
B10 B11 B7 108.26(18) . . ?
B10 B11 H11 121.3 . . ?
C6 N2 C10 109.73(18) . . ?
C8 N2 C6 110.99(18) . . ?
C8 N2 C10 107.3(2) . . ?
C8 N2 C12 111.6(2) . . ?
C12 N2 C6 107.15(18) . . ?
C12 N2 C10 110.11(18) . . ?
N2 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 N2 115.1(2) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
N2 C8 C9 114.4(3) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 N2 115.4(2) . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 108.3 . . ?
N2 C12 H12B 108.3 . . ?
N2 C12 C13 116.0(2) . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
C1 C2 C3 C4 -178.79(19) . . . 2_576 ?
C1 C2 C4 C3 178.76(19) . . . 2_576 ?
C1 B7 B8 B2 135.34(18) . . . . ?
C1 B7 B8 B3 97.53(17) . . . . ?
C1 B7 B8 B9 34.10(15) . . . . ?
C1 B7 B11 B5 -98.19(19) . . . . ?
C1 B7 B11 B6 -136.15(18) . . . . ?
C1 B7 B11 B10 -34.57(15) . . . . ?
C1 B8 B9 B3 135.04(19) . . . . ?
C1 B8 B9 B4 97.51(19) . . . . ?
C1 B8 B9 B10 34.05(16) . . . . ?
C1 B9 B10 B4 135.61(17) . . . . ?
C1 B9 B10 B5 97.51(18) . . . . ?
C1 B9 B10 B11 34.04(15) . . . . ?
C1 B10 B11 B5 136.02(17) . . . . ?
C1 B10 B11 B6 98.07(18) . . . . ?
C1 B10 B11 B7 34.49(15) . . . . ?
C2 C1 B7 B2 150.25(18) . . . . ?
C2 C1 B7 B6 -146.36(18) . . . . ?
C2 C1 B7 B8 111.0(2) . . . . ?
C2 C1 B7 B11 -107.9(2) . . . . ?
C2 C1 B8 B2 -147.17(18) . . . . ?
C2 C1 B8 B3 149.53(18) . . . . ?
C2 C1 B8 B7 -108.20(19) . . . . ?
C2 C1 B8 B9 110.1(2) . . . . ?
C2 C1 B9 B3 -149.52(19) . . . . ?
C2 C1 B9 B4 147.32(17) . . . . ?
C2 C1 B9 B8 -110.1(2) . . . . ?
C2 C1 B9 B10 108.4(2) . . . . ?
C2 C1 B10 B4 -149.78(18) . . . . ?
C2 C1 B10 B5 146.38(18) . . . . ?
C2 C1 B10 B9 -110.9(2) . . . . ?
C2 C1 B10 B11 107.76(19) . . . . ?
C2 C1 B11 B5 -148.24(17) . . . . ?
C2 C1 B11 B6 147.98(18) . . . . ?
C2 C1 B11 B7 109.35(18) . . . . ?
C2 C1 B11 B10 -109.45(19) . . . . ?
C3 C2 C4 C3 0.5(4) . . . 2_576 ?
C4 C2 C3 C4 -0.5(4) . . . 2_576 ?
C5 B1 B2 B3 -111.2(2) . . . . ?
C5 B1 B2 B6 109.9(2) . . . . ?
C5 B1 B2 B7 147.9(2) . . . . ?
C5 B1 B2 B8 -148.7(2) . . . . ?
C5 B1 B3 B2 111.2(2) . . . . ?
C5 B1 B3 B4 -109.7(2) . . . . ?
C5 B1 B3 B8 149.0(2) . . . . ?
C5 B1 B3 B9 -147.6(2) . . . . ?
C5 B1 B4 B3 111.5(2) . . . . ?
C5 B1 B4 B5 -109.8(3) . . . . ?
C5 B1 B4 B9 149.3(2) . . . . ?
C5 B1 B4 B10 -147.3(2) . . . . ?
C5 B1 B5 B4 110.7(2) . . . . ?
C5 B1 B5 B6 -110.7(2) . . . . ?
C5 B1 B5 B10 148.2(2) . . . . ?
C5 B1 B5 B11 -148.7(2) . . . . ?
C5 B1 B6 B2 -111.5(2) . . . . ?
C5 B1 B6 B5 109.5(2) . . . . ?
C5 B1 B6 B7 -149.3(2) . . . . ?
C5 B1 B6 B11 147.5(2) . . . . ?
B1 B2 B3 B4 -36.66(16) . . . . ?
B1 B2 B3 B8 -137.45(17) . . . . ?
B1 B2 B3 B9 -99.9(2) . . . . ?
B1 B2 B6 B5 36.47(16) . . . . ?
B1 B2 B6 B7 137.07(17) . . . . ?
B1 B2 B6 B11 99.28(19) . . . . ?
B1 B2 B7 C1 61.1(2) . . . . ?
B1 B2 B7 B6 -38.17(17) . . . . ?
B1 B2 B7 B8 100.07(19) . . . . ?
B1 B2 B7 B11 -0.4(2) . . . . ?
B1 B2 B8 C1 -62.0(2) . . . . ?
B1 B2 B8 B3 37.66(17) . . . . ?
B1 B2 B8 B7 -100.52(18) . . . . ?
B1 B2 B8 B9 0.1(2) . . . . ?
B1 B3 B4 B5 -36.67(16) . . . . ?
B1 B3 B4 B9 -137.21(19) . . . . ?
B1 B3 B4 B10 -99.4(2) . . . . ?
B1 B3 B8 C1 61.2(2) . . . . ?
B1 B3 B8 B2 -37.76(16) . . . . ?
B1 B3 B8 B7 -0.4(2) . . . . ?
B1 B3 B8 B9 100.29(19) . . . . ?
B1 B3 B9 C1 -61.4(2) . . . . ?
B1 B3 B9 B4 37.97(17) . . . . ?
B1 B3 B9 B8 -100.5(2) . . . . ?
B1 B3 B9 B10 0.2(2) . . . . ?
B1 B4 B5 B6 -36.96(16) . . . . ?
B1 B4 B5 B10 -137.36(19) . . . . ?
B1 B4 B5 B11 -99.71(18) . . . . ?
B1 B4 B9 C1 61.4(2) . . . . ?
B1 B4 B9 B3 -37.98(17) . . . . ?
B1 B4 B9 B8 -0.8(2) . . . . ?
B1 B4 B9 B10 99.80(19) . . . . ?
B1 B4 B10 C1 -61.9(2) . . . . ?
B1 B4 B10 B5 37.55(18) . . . . ?
B1 B4 B10 B9 -100.60(19) . . . . ?
B1 B4 B10 B11 -0.4(2) . . . . ?
B1 B5 B6 B2 -36.55(17) . . . . ?
B1 B5 B6 B7 -99.4(2) . . . . ?
B1 B5 B6 B11 -136.8(2) . . . . ?
B1 B5 B10 C1 62.2(2) . . . . ?
B1 B5 B10 B4 -37.59(17) . . . . ?
B1 B5 B10 B9 -0.1(2) . . . . ?
B1 B5 B10 B11 100.14(19) . . . . ?
B1 B5 B11 C1 -61.5(2) . . . . ?
B1 B5 B11 B6 38.25(18) . . . . ?
B1 B5 B11 B7 0.7(2) . . . . ?
B1 B5 B11 B10 -100.0(2) . . . . ?
B1 B6 B7 C1 -61.92(19) . . . . ?
B1 B6 B7 B2 37.91(16) . . . . ?
B1 B6 B7 B8 0.4(2) . . . . ?
B1 B6 B7 B11 -99.77(18) . . . . ?
B1 B6 B11 C1 62.0(2) . . . . ?
B1 B6 B11 B5 -37.97(18) . . . . ?
B1 B6 B11 B7 100.2(2) . . . . ?
B1 B6 B11 B10 -0.5(2) . . . . ?
B2 B1 B3 B4 139.05(17) . . . . ?
B2 B1 B3 B8 37.76(15) . . . . ?
B2 B1 B3 B9 101.15(19) . . . . ?
B2 B1 B4 B3 -37.03(17) . . . . ?
B2 B1 B4 B5 101.70(19) . . . . ?
B2 B1 B4 B9 0.8(2) . . . . ?
B2 B1 B4 B10 64.2(2) . . . . ?
B2 B1 B5 B4 -101.6(2) . . . . ?
B2 B1 B5 B6 37.06(17) . . . . ?
B2 B1 B5 B10 -64.0(2) . . . . ?
B2 B1 B5 B11 -1.0(2) . . . . ?
B2 B1 B6 B5 -138.96(18) . . . . ?
B2 B1 B6 B7 -37.83(15) . . . . ?
B2 B1 B6 B11 -100.98(19) . . . . ?
B2 B3 B4 B1 36.62(16) . . . . ?
B2 B3 B4 B5 -0.1(2) . . . . ?
B2 B3 B4 B9 -100.59(19) . . . . ?
B2 B3 B4 B10 -62.7(2) . . . . ?
B2 B3 B8 C1 98.93(18) . . . . ?
B2 B3 B8 B7 37.34(16) . . . . ?
B2 B3 B8 B9 138.04(19) . . . . ?
B2 B3 B9 C1 1.7(2) . . . . ?
B2 B3 B9 B4 101.0(2) . . . . ?
B2 B3 B9 B8 -37.41(18) . . . . ?
B2 B3 B9 B10 63.3(2) . . . . ?
B2 B6 B7 C1 -99.83(17) . . . . ?
B2 B6 B7 B8 -37.49(16) . . . . ?
B2 B6 B7 B11 -137.68(19) . . . . ?
B2 B6 B11 C1 -0.8(2) . . . . ?
B2 B6 B11 B5 -100.7(2) . . . . ?
B2 B6 B11 B7 37.49(17) . . . . ?
B2 B6 B11 B10 -63.2(2) . . . . ?
B2 B7 B8 C1 -135.34(18) . . . . ?
B2 B7 B8 B3 -37.81(16) . . . . ?
B2 B7 B8 B9 -101.25(19) . . . . ?
B2 B7 B11 C1 97.97(18) . . . . ?
B2 B7 B11 B5 -0.2(2) . . . . ?
B2 B7 B11 B6 -38.18(17) . . . . ?
B2 B7 B11 B10 63.4(2) . . . . ?
B2 B8 B9 C1 -97.09(18) . . . . ?
B2 B8 B9 B3 37.96(18) . . . . ?
B2 B8 B9 B4 0.4(2) . . . . ?
B2 B8 B9 B10 -63.0(2) . . . . ?
B3 B1 B2 B6 -138.91(17) . . . . ?
B3 B1 B2 B7 -100.89(18) . . . . ?
B3 B1 B2 B8 -37.49(16) . . . . ?
B3 B1 B4 B5 138.74(19) . . . . ?
B3 B1 B4 B9 37.86(17) . . . . ?
B3 B1 B4 B10 101.3(2) . . . . ?
B3 B1 B5 B4 -37.27(17) . . . . ?
B3 B1 B5 B6 101.4(2) . . . . ?
B3 B1 B5 B10 0.3(2) . . . . ?
B3 B1 B5 B11 63.3(2) . . . . ?
B3 B1 B6 B2 37.15(16) . . . . ?
B3 B1 B6 B5 -101.81(19) . . . . ?
B3 B1 B6 B7 -0.7(2) . . . . ?
B3 B1 B6 B11 -63.8(2) . . . . ?
B3 B2 B6 B1 -36.73(16) . . . . ?
B3 B2 B6 B5 -0.3(2) . . . . ?
B3 B2 B6 B7 100.34(18) . . . . ?
B3 B2 B6 B11 62.5(2) . . . . ?
B3 B2 B7 C1 -1.9(2) . . . . ?
B3 B2 B7 B6 -101.2(2) . . . . ?
B3 B2 B7 B8 37.06(17) . . . . ?
B3 B2 B7 B11 -63.4(2) . . . . ?
B3 B2 B8 C1 -99.71(18) . . . . ?
B3 B2 B8 B7 -138.19(18) . . . . ?
B3 B2 B8 B9 -37.58(17) . . . . ?
B3 B4 B5 B1 36.84(17) . . . . ?
B3 B4 B5 B6 -0.1(2) . . . . ?
B3 B4 B5 B10 -100.52(19) . . . . ?
B3 B4 B5 B11 -62.9(2) . . . . ?
B3 B4 B9 C1 99.39(18) . . . . ?
B3 B4 B9 B8 37.21(17) . . . . ?
B3 B4 B9 B10 137.77(19) . . . . ?
B3 B4 B10 C1 1.2(2) . . . . ?
B3 B4 B10 B5 100.61(19) . . . . ?
B3 B4 B10 B9 -37.54(17) . . . . ?
B3 B4 B10 B11 62.7(2) . . . . ?
B3 B8 B9 C1 -135.04(19) . . . . ?
B3 B8 B9 B4 -37.53(18) . . . . ?
B3 B8 B9 B10 -101.0(2) . . . . ?
B3 B9 B10 C1 -97.57(18) . . . . ?
B3 B9 B10 B4 38.04(17) . . . . ?
B3 B9 B10 B5 -0.1(2) . . . . ?
B3 B9 B10 B11 -63.5(2) . . . . ?
B4 B1 B2 B3 36.93(17) . . . . ?
B4 B1 B2 B6 -101.98(19) . . . . ?
B4 B1 B2 B7 -64.0(2) . . . . ?
B4 B1 B2 B8 -0.6(2) . . . . ?
B4 B1 B3 B2 -139.05(17) . . . . ?
B4 B1 B3 B8 -101.29(18) . . . . ?
B4 B1 B3 B9 -37.90(17) . . . . ?
B4 B1 B5 B6 138.63(19) . . . . ?
B4 B1 B5 B10 37.54(17) . . . . ?
B4 B1 B5 B11 100.6(2) . . . . ?
B4 B1 B6 B2 101.2(2) . . . . ?
B4 B1 B6 B5 -37.74(18) . . . . ?
B4 B1 B6 B7 63.4(2) . . . . ?
B4 B1 B6 B11 0.2(2) . . . . ?
B4 B3 B8 C1 -2.0(2) . . . . ?
B4 B3 B8 B2 -101.0(2) . . . . ?
B4 B3 B8 B7 -63.6(2) . . . . ?
B4 B3 B8 B9 37.07(18) . . . . ?
B4 B3 B9 C1 -99.38(19) . . . . ?
B4 B3 B9 B8 -138.5(2) . . . . ?
B4 B3 B9 B10 -37.75(17) . . . . ?
B4 B5 B6 B1 36.78(16) . . . . ?
B4 B5 B6 B2 0.2(2) . . . . ?
B4 B5 B6 B7 -62.6(2) . . . . ?
B4 B5 B6 B11 -100.04(19) . . . . ?
B4 B5 B10 C1 99.75(18) . . . . ?
B4 B5 B10 B9 37.46(17) . . . . ?
B4 B5 B10 B11 137.73(18) . . . . ?
B4 B5 B11 C1 1.1(2) . . . . ?
B4 B5 B11 B6 100.88(19) . . . . ?
B4 B5 B11 B7 63.4(2) . . . . ?
B4 B5 B11 B10 -37.37(16) . . . . ?
B4 B9 B10 C1 -135.61(17) . . . . ?
B4 B9 B10 B5 -38.10(17) . . . . ?
B4 B9 B10 B11 -101.58(18) . . . . ?
B4 B10 B11 C1 -97.56(19) . . . . ?
B4 B10 B11 B5 38.46(17) . . . . ?
B4 B10 B11 B6 0.5(2) . . . . ?
B4 B10 B11 B7 -63.1(2) . . . . ?
B5 B1 B2 B3 101.74(19) . . . . ?
B5 B1 B2 B6 -37.17(17) . . . . ?
B5 B1 B2 B7 0.8(2) . . . . ?
B5 B1 B2 B8 64.2(2) . . . . ?
B5 B1 B3 B2 -101.46(19) . . . . ?
B5 B1 B3 B4 37.59(17) . . . . ?
B5 B1 B3 B8 -63.7(2) . . . . ?
B5 B1 B3 B9 -0.3(2) . . . . ?
B5 B1 B4 B3 -138.74(19) . . . . ?
B5 B1 B4 B9 -100.88(19) . . . . ?
B5 B1 B4 B10 -37.48(18) . . . . ?
B5 B1 B6 B2 138.96(18) . . . . ?
B5 B1 B6 B7 101.13(18) . . . . ?
B5 B1 B6 B11 37.97(17) . . . . ?
B5 B4 B9 C1 -1.3(2) . . . . ?
B5 B4 B9 B3 -100.70(18) . . . . ?
B5 B4 B9 B8 -63.5(2) . . . . ?
B5 B4 B9 B10 37.08(16) . . . . ?
B5 B4 B10 C1 -99.45(18) . . . . ?
B5 B4 B10 B9 -138.15(18) . . . . ?
B5 B4 B10 B11 -37.91(17) . . . . ?
B5 B6 B7 C1 0.7(2) . . . . ?
B5 B6 B7 B2 100.57(19) . . . . ?
B5 B6 B7 B8 63.1(2) . . . . ?
B5 B6 B7 B11 -37.11(17) . . . . ?
B5 B6 B11 C1 99.96(19) . . . . ?
B5 B6 B11 B7 138.21(19) . . . . ?
B5 B6 B11 B10 37.52(18) . . . . ?
B5 B10 B11 C1 -136.02(17) . . . . ?
B5 B10 B11 B6 -37.94(18) . . . . ?
B5 B10 B11 B7 -101.53(18) . . . . ?
B6 B1 B2 B3 138.91(17) . . . . ?
B6 B1 B2 B7 38.02(16) . . . . ?
B6 B1 B2 B8 101.42(18) . . . . ?
B6 B1 B3 B2 -37.08(16) . . . . ?
B6 B1 B3 B4 101.97(18) . . . . ?
B6 B1 B3 B8 0.7(2) . . . . ?
B6 B1 B3 B9 64.1(2) . . . . ?
B6 B1 B4 B3 -101.2(2) . . . . ?
B6 B1 B4 B5 37.56(18) . . . . ?
B6 B1 B4 B9 -63.3(2) . . . . ?
B6 B1 B4 B10 0.1(3) . . . . ?
B6 B1 B5 B4 -138.63(19) . . . . ?
B6 B1 B5 B10 -101.09(19) . . . . ?
B6 B1 B5 B11 -38.04(17) . . . . ?
B6 B2 B3 B1 36.85(16) . . . . ?
B6 B2 B3 B4 0.2(2) . . . . ?
B6 B2 B3 B8 -100.60(18) . . . . ?
B6 B2 B3 B9 -63.0(2) . . . . ?
B6 B2 B7 C1 99.27(18) . . . . ?
B6 B2 B7 B8 138.24(18) . . . . ?
B6 B2 B7 B11 37.79(17) . . . . ?
B6 B2 B8 C1 1.3(2) . . . . ?
B6 B2 B8 B3 100.96(19) . . . . ?
B6 B2 B8 B7 -37.22(17) . . . . ?
B6 B2 B8 B9 63.4(2) . . . . ?
B6 B5 B10 C1 -0.9(2) . . . . ?
B6 B5 B10 B4 -100.69(19) . . . . ?
B6 B5 B10 B9 -63.2(2) . . . . ?
B6 B5 B10 B11 37.03(17) . . . . ?
B6 B5 B11 C1 -99.78(18) . . . . ?
B6 B5 B11 B7 -37.52(17) . . . . ?
B6 B5 B11 B10 -138.25(19) . . . . ?
B6 B7 B8 C1 -97.54(17) . . . . ?
B6 B7 B8 B2 37.81(16) . . . . ?
B6 B7 B8 B3 0.0(2) . . . . ?
B6 B7 B8 B9 -63.4(2) . . . . ?
B6 B7 B11 C1 136.15(18) . . . . ?
B6 B7 B11 B5 37.97(17) . . . . ?
B6 B7 B11 B10 101.58(19) . . . . ?
B7 C1 C2 C3 119.6(2) . . . . ?
B7 C1 C2 C4 -58.7(3) . . . . ?
B7 C1 B8 B2 -38.97(16) . . . . ?
B7 C1 B8 B3 -102.27(19) . . . . ?
B7 C1 B8 B9 -141.69(18) . . . . ?
B7 C1 B9 B3 -3.0(2) . . . . ?
B7 C1 B9 B4 -66.2(2) . . . . ?
B7 C1 B9 B8 36.35(18) . . . . ?
B7 C1 B9 B10 -105.12(19) . . . . ?
B7 C1 B10 B4 65.3(2) . . . . ?
B7 C1 B10 B5 1.5(2) . . . . ?
B7 C1 B10 B9 104.23(18) . . . . ?
B7 C1 B10 B11 -37.13(16) . . . . ?
B7 C1 B11 B5 102.41(17) . . . . ?
B7 C1 B11 B6 38.63(16) . . . . ?
B7 C1 B11 B10 141.20(17) . . . . ?
B7 B2 B3 B1 100.00(19) . . . . ?
B7 B2 B3 B4 63.3(2) . . . . ?
B7 B2 B3 B8 -37.45(17) . . . . ?
B7 B2 B3 B9 0.1(3) . . . . ?
B7 B2 B6 B1 -137.07(17) . . . . ?
B7 B2 B6 B5 -100.60(18) . . . . ?
B7 B2 B6 B11 -37.79(17) . . . . ?
B7 B2 B8 C1 38.48(15) . . . . ?
B7 B2 B8 B3 138.19(18) . . . . ?
B7 B2 B8 B9 100.61(19) . . . . ?
B7 B6 B11 C1 -38.25(16) . . . . ?
B7 B6 B11 B5 -138.21(19) . . . . ?
B7 B6 B11 B10 -100.7(2) . . . . ?
B7 B8 B9 C1 -33.86(15) . . . . ?
B7 B8 B9 B3 101.2(2) . . . . ?
B7 B8 B9 B4 63.7(2) . . . . ?
B7 B8 B9 B10 0.2(2) . . . . ?
B8 C1 C2 C3 -168.21(19) . . . . ?
B8 C1 C2 C4 13.6(3) . . . . ?
B8 C1 B7 B2 39.28(17) . . . . ?
B8 C1 B7 B6 102.67(19) . . . . ?
B8 C1 B7 B11 141.13(18) . . . . ?
B8 C1 B9 B3 -39.37(17) . . . . ?
B8 C1 B9 B4 -102.54(18) . . . . ?
B8 C1 B9 B10 -141.48(18) . . . . ?
B8 C1 B10 B4 -2.6(2) . . . . ?
B8 C1 B10 B5 -66.4(2) . . . . ?
B8 C1 B10 B9 36.32(17) . . . . ?
B8 C1 B10 B11 -105.04(18) . . . . ?
B8 C1 B11 B5 65.4(2) . . . . ?
B8 C1 B11 B6 1.6(2) . . . . ?
B8 C1 B11 B7 -36.99(17) . . . . ?
B8 C1 B11 B10 104.21(18) . . . . ?
B8 B2 B3 B1 137.45(17) . . . . ?
B8 B2 B3 B4 100.79(18) . . . . ?
B8 B2 B3 B9 37.60(18) . . . . ?
B8 B2 B6 B1 -99.60(19) . . . . ?
B8 B2 B6 B5 -63.1(2) . . . . ?
B8 B2 B6 B7 37.47(17) . . . . ?
B8 B2 B6 B11 -0.3(2) . . . . ?
B8 B2 B7 C1 -38.98(16) . . . . ?
B8 B2 B7 B6 -138.24(18) . . . . ?
B8 B2 B7 B11 -100.46(19) . . . . ?
B8 B3 B4 B1 99.9(2) . . . . ?
B8 B3 B4 B5 63.3(2) . . . . ?
B8 B3 B4 B9 -37.28(18) . . . . ?
B8 B3 B4 B10 0.6(2) . . . . ?
B8 B3 B9 C1 39.08(17) . . . . ?
B8 B3 B9 B4 138.5(2) . . . . ?
B8 B3 B9 B10 100.7(2) . . . . ?
B8 B7 B11 C1 34.54(15) . . . . ?
B8 B7 B11 B5 -63.6(2) . . . . ?
B8 B7 B11 B6 -101.61(19) . . . . ?
B8 B7 B11 B10 0.0(2) . . . . ?
B8 B9 B10 C1 -34.25(15) . . . . ?
B8 B9 B10 B4 101.37(18) . . . . ?
B8 B9 B10 B5 63.3(2) . . . . ?
B8 B9 B10 B11 -0.2(2) . . . . ?
B9 C1 C2 C3 -95.8(2) . . . . ?
B9 C1 C2 C4 86.0(3) . . . . ?
B9 C1 B7 B2 3.1(2) . . . . ?
B9 C1 B7 B6 66.5(2) . . . . ?
B9 C1 B7 B8 -36.17(18) . . . . ?
B9 C1 B7 B11 104.97(19) . . . . ?
B9 C1 B8 B2 102.72(19) . . . . ?
B9 C1 B8 B3 39.42(17) . . . . ?
B9 C1 B8 B7 141.69(18) . . . . ?
B9 C1 B10 B4 -38.89(17) . . . . ?
B9 C1 B10 B5 -102.73(18) . . . . ?
B9 C1 B10 B11 -141.36(17) . . . . ?
B9 C1 B11 B5 -2.0(2) . . . . ?
B9 C1 B11 B6 -65.8(2) . . . . ?
B9 C1 B11 B7 -104.45(17) . . . . ?
B9 C1 B11 B10 36.76(16) . . . . ?
B9 B3 B4 B1 137.21(19) . . . . ?
B9 B3 B4 B5 100.54(19) . . . . ?
B9 B3 B4 B10 37.84(18) . . . . ?
B9 B3 B8 C1 -39.11(17) . . . . ?
B9 B3 B8 B2 -138.04(19) . . . . ?
B9 B3 B8 B7 -100.70(18) . . . . ?
B9 B4 B5 B1 99.85(19) . . . . ?
B9 B4 B5 B6 62.9(2) . . . . ?
B9 B4 B5 B10 -37.51(16) . . . . ?
B9 B4 B5 B11 0.1(2) . . . . ?
B9 B4 B10 C1 38.70(16) . . . . ?
B9 B4 B10 B5 138.15(18) . . . . ?
B9 B4 B10 B11 100.24(19) . . . . ?
B9 B10 B11 C1 -34.34(15) . . . . ?
B9 B10 B11 B5 101.68(18) . . . . ?
B9 B10 B11 B6 63.7(2) . . . . ?
B9 B10 B11 B7 0.1(2) . . . . ?
B10 C1 C2 C3 -23.5(3) . . . . ?
B10 C1 C2 C4 158.2(2) . . . . ?
B10 C1 B7 B2 -64.8(2) . . . . ?
B10 C1 B7 B6 -1.4(2) . . . . ?
B10 C1 B7 B8 -104.09(19) . . . . ?
B10 C1 B7 B11 37.05(17) . . . . ?
B10 C1 B8 B2 66.2(2) . . . . ?
B10 C1 B8 B3 2.9(2) . . . . ?
B10 C1 B8 B7 105.18(19) . . . . ?
B10 C1 B8 B9 -36.50(18) . . . . ?
B10 C1 B9 B3 102.10(19) . . . . ?
B10 C1 B9 B4 38.94(16) . . . . ?
B10 C1 B9 B8 141.48(18) . . . . ?
B10 C1 B11 B5 -38.79(15) . . . . ?
B10 C1 B11 B6 -102.57(18) . . . . ?
B10 C1 B11 B7 -141.20(17) . . . . ?
B10 B4 B5 B1 137.36(19) . . . . ?
B10 B4 B5 B6 100.41(19) . . . . ?
B10 B4 B5 B11 37.65(16) . . . . ?
B10 B4 B9 C1 -38.38(15) . . . . ?
B10 B4 B9 B3 -137.77(19) . . . . ?
B10 B4 B9 B8 -100.56(19) . . . . ?
B10 B5 B6 B1 99.5(2) . . . . ?
B10 B5 B6 B2 63.0(2) . . . . ?
B10 B5 B6 B7 0.1(2) . . . . ?
B10 B5 B6 B11 -37.28(17) . . . . ?
B10 B5 B11 C1 38.48(15) . . . . ?
B10 B5 B11 B6 138.25(19) . . . . ?
B10 B5 B11 B7 100.73(19) . . . . ?
B11 C1 C2 C3 47.9(3) . . . . ?
B11 C1 C2 C4 -130.3(2) . . . . ?
B11 C1 B7 B2 -101.85(19) . . . . ?
B11 C1 B7 B6 -38.46(16) . . . . ?
B11 C1 B7 B8 -141.13(18) . . . . ?
B11 C1 B8 B2 -1.8(2) . . . . ?
B11 C1 B8 B3 -65.1(2) . . . . ?
B11 C1 B8 B7 37.14(17) . . . . ?
B11 C1 B8 B9 -104.54(18) . . . . ?
B11 C1 B9 B3 65.3(2) . . . . ?
B11 C1 B9 B4 2.1(2) . . . . ?
B11 C1 B9 B8 104.65(18) . . . . ?
B11 C1 B9 B10 -36.83(16) . . . . ?
B11 C1 B10 B4 102.47(18) . . . . ?
B11 C1 B10 B5 38.63(16) . . . . ?
B11 C1 B10 B9 141.36(17) . . . . ?
B11 B5 B6 B1 136.8(2) . . . . ?
B11 B5 B6 B2 100.27(19) . . . . ?
B11 B5 B6 B7 37.41(17) . . . . ?
B11 B5 B10 C1 -37.98(15) . . . . ?
B11 B5 B10 B4 -137.73(18) . . . . ?
B11 B5 B10 B9 -100.27(19) . . . . ?
B11 B6 B7 C1 37.85(16) . . . . ?
B11 B6 B7 B2 137.68(19) . . . . ?
B11 B6 B7 B8 100.19(18) . . . . ?
B11 B7 B8 C1 -34.20(15) . . . . ?
B11 B7 B8 B2 101.14(19) . . . . ?
B11 B7 B8 B3 63.3(2) . . . . ?
B11 B7 B8 B9 -0.1(2) . . . . ?
C6 N2 C8 C9 58.7(3) . . . . ?
C6 N2 C10 C11 -57.7(3) . . . . ?
C6 N2 C12 C13 179.0(2) . . . . ?
C8 N2 C6 C7 60.3(3) . . . . ?
C8 N2 C10 C11 -178.4(2) . . . . ?
C8 N2 C12 C13 -59.3(3) . . . . ?
C10 N2 C6 C7 -58.2(3) . . . . ?
C10 N2 C8 C9 178.6(2) . . . . ?
C10 N2 C12 C13 59.8(3) . . . . ?
C12 N2 C6 C7 -177.7(2) . . . . ?
C12 N2 C8 C9 -60.7(3) . . . . ?
C12 N2 C10 C11 60.0(3) . . . . ?

_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_t2_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1559909'
_audit_update_record             
;
2017-07-01 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H58 B11 Li2 N O6'
_chemical_formula_sum            'C26 H58 B11 Li2 N O6'
_chemical_formula_weight         613.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 b1 Li1'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.4350(11)
_cell_length_b                   10.8304(13)
_cell_length_c                   18.597(2)
_cell_angle_alpha                87.873(9)
_cell_angle_beta                 74.958(10)
_cell_angle_gamma                64.502(12)
_cell_volume                     1825.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2152
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.3168
_cell_measurement_theta_min      3.3998
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11790
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -66.00   42.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8433  -77.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00   35.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8433  -38.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00  -16.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8433  140.0000   52.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -72.00    0.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.5621  129.0000 -119.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0309558000
_diffrn_orient_matrix_UB_12      -0.0345311000
_diffrn_orient_matrix_UB_13      -0.0363720000
_diffrn_orient_matrix_UB_21      -0.0255374000
_diffrn_orient_matrix_UB_22      0.0640350000
_diffrn_orient_matrix_UB_23      -0.0156704000
_diffrn_orient_matrix_UB_31      0.0671336000
_diffrn_orient_matrix_UB_32      0.0032818000
_diffrn_orient_matrix_UB_33      -0.0016595000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.4130 8038 6738
2 0.5870 8023 6738

_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5996
_reflns_number_total             11790
_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 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         11790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.017
_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)+(0.1376P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2479
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4096(17)
 0.5904(17)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C6A)
4. Others
 Sof(H5BC)=Sof(H5BD)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H5AA)=Sof(H5AB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5AA,H5AB), C5(H5BC,H5BD), C4(H4A,H4B), C3(H3A,H3B), C7(H7A,
 H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
  C13(H13A,H13B), C14(H14A,H14B), C18(H18A,H18B), C17(H17A,H17B), C16(H16A,
 H16B), C15(H15A,H15B), C22(H22A,H22B), C21(H21A,H21B), C20(H20A,H20B),
 C19(H19A,H19B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C6A(H6AA,H6AB)
5.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
_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
O1 O -0.3316(3) 1.1531(3) 0.99834(13) 0.0659(8) Uani 1 1 d . . . . .
O2 O -0.4367(3) 1.2978(3) 0.87091(15) 0.0557(7) Uani 1 1 d . . . . .
O3 O -0.1498(3) 1.2777(3) 0.89544(14) 0.0492(7) Uani 1 1 d . . . . .
O4 O 0.2607(3) 0.1822(3) 0.60532(14) 0.0506(7) Uani 1 1 d . . . . .
O5 O 0.3639(3) 0.2835(3) 0.45227(13) 0.0563(7) Uani 1 1 d . . . . .
O6 O 0.5530(3) 0.2320(3) 0.56163(14) 0.0529(7) Uani 1 1 d . . . . .
N1 N 0.2400(3) 0.4803(4) 0.60928(18) 0.0503(8) Uani 1 1 d . . . . .
C6 C -0.3892(10) 1.2733(7) 1.0516(3) 0.052(2) Uani 0.654(10) 1 d . . P A 1
H6A H -0.460103 1.355612 1.034351 0.062 Uiso 0.654(10) 1 calc R . P A 1
H6B H -0.308240 1.292223 1.058592 0.062 Uiso 0.654(10) 1 calc R . P A 1
C5 C -0.4629(5) 1.2343(5) 1.1215(2) 0.0659(12) Uani 1 1 d . . . . .
H5AA H -0.566297 1.256692 1.123336 0.079 Uiso 0.654(10) 1 calc R . P A 1
H5AB H -0.461573 1.281120 1.165848 0.079 Uiso 0.654(10) 1 calc R . P A 1
H5BC H -0.564043 1.260464 1.153754 0.079 Uiso 0.346(10) 1 calc R . P A 2
H5BD H -0.418099 1.283869 1.142226 0.079 Uiso 0.346(10) 1 calc R . P A 2
C1 C -0.1349(4) 0.9733(4) 0.82615(17) 0.0385(8) Uani 1 1 d . . . . .
C4 C -0.3721(5) 1.0828(5) 1.1174(2) 0.0655(12) Uani 1 1 d . . . . .
H4A H -0.285815 1.061360 1.136892 0.079 Uiso 1 1 calc R . . . .
H4B H -0.431367 1.037739 1.146540 0.079 Uiso 1 1 calc R . . . .
C2 C 0.1701(4) 0.5707(4) 0.65216(19) 0.0397(8) Uani 1 1 d . . . . .
C3 C -0.3248(6) 1.0371(5) 1.0372(2) 0.0720(13) Uani 1 1 d . . . . .
H3A H -0.222982 0.962709 1.023449 0.086 Uiso 1 1 calc R . . . .
H3B H -0.391114 1.002498 1.025045 0.086 Uiso 1 1 calc R . . . .
C7 C -0.4380(6) 1.3648(5) 0.8034(3) 0.0738(14) Uani 1 1 d . . . . .
H7A H -0.337409 1.328305 0.769015 0.089 Uiso 1 1 calc R . . . .
H7B H -0.474657 1.464866 0.814157 0.089 Uiso 1 1 calc R . . . .
C8 C -0.5355(7) 1.3370(9) 0.7706(3) 0.121(3) Uani 1 1 d . . . . .
H8A H -0.601092 1.421515 0.752335 0.145 Uiso 1 1 calc R . . . .
H8B H -0.477572 1.266198 0.727952 0.145 Uiso 1 1 calc R . . . .
C9 C -0.6208(7) 1.2894(8) 0.8277(4) 0.120(2) Uani 1 1 d . . . . .
H9A H -0.628352 1.210496 0.807118 0.143 Uiso 1 1 calc R . . . .
H9B H -0.721518 1.363463 0.847608 0.143 Uiso 1 1 calc R . . . .
C10 C -0.5465(5) 1.2483(6) 0.8862(3) 0.0759(15) Uani 1 1 d . . . . .
H10A H -0.617384 1.288443 0.935593 0.091 Uiso 1 1 calc R . . . .
H10B H -0.500459 1.147103 0.886404 0.091 Uiso 1 1 calc R . . . .
C11 C -0.0307(5) 1.2237(5) 0.9294(2) 0.0643(12) Uani 1 1 d . . . . .
H11A H 0.061691 1.161902 0.892726 0.077 Uiso 1 1 calc R . . . .
H11B H -0.052059 1.171399 0.971939 0.077 Uiso 1 1 calc R . . . .
C12 C -0.0168(6) 1.3446(6) 0.9558(3) 0.0889(17) Uani 1 1 d . . . . .
H12A H -0.002683 1.334564 1.006671 0.107 Uiso 1 1 calc R . . . .
H12B H 0.068379 1.353862 0.921766 0.107 Uiso 1 1 calc R . . . .
C13 C -0.1536(7) 1.4639(6) 0.9560(3) 0.0949(17) Uani 1 1 d . . . . .
H13A H -0.135371 1.545229 0.942250 0.114 Uiso 1 1 calc R . . . .
H13B H -0.225379 1.485142 1.005789 0.114 Uiso 1 1 calc R . . . .
C14 C -0.2085(5) 1.4235(5) 0.8992(3) 0.0646(12) Uani 1 1 d . . . . .
H14A H -0.317652 1.465475 0.914017 0.077 Uiso 1 1 calc R . . . .
H14B H -0.174721 1.453963 0.849979 0.077 Uiso 1 1 calc R . . . .
C18 C 0.1174(5) 0.2108(6) 0.5997(3) 0.0814(16) Uani 1 1 d . . . . .
H18A H 0.104264 0.125441 0.600576 0.098 Uiso 1 1 calc R . . . .
H18B H 0.101739 0.252853 0.552640 0.098 Uiso 1 1 calc R . . . .
C17 C 0.0135(5) 0.3068(6) 0.6647(3) 0.0812(16) Uani 1 1 d . . . . .
H17A H -0.074851 0.289853 0.683389 0.097 Uiso 1 1 calc R . . . .
H17B H -0.017903 0.403115 0.651835 0.097 Uiso 1 1 calc R . . . .
C16 C 0.0985(5) 0.2784(5) 0.7217(2) 0.0728(14) Uani 1 1 d . . . . .
H16A H 0.101040 0.362895 0.738284 0.087 Uiso 1 1 calc R . . . .
H16B H 0.054082 0.241802 0.765728 0.087 Uiso 1 1 calc R . . . .
C15 C 0.2494(5) 0.1742(6) 0.6825(2) 0.0729(14) Uani 1 1 d . . . . .
H15A H 0.324937 0.194726 0.695433 0.087 Uiso 1 1 calc R . . . .
H15B H 0.263573 0.081225 0.696868 0.087 Uiso 1 1 calc R . . . .
C22 C 0.4917(5) 0.1819(5) 0.4002(2) 0.0630(12) Uani 1 1 d . . . . .
H22A H 0.502460 0.088404 0.411389 0.076 Uiso 1 1 calc R . . . .
H22B H 0.582025 0.188687 0.402784 0.076 Uiso 1 1 calc R . . . .
C21 C 0.4666(5) 0.2116(5) 0.3252(2) 0.0598(12) Uani 1 1 d . . . . .
H21A H 0.416533 0.159925 0.311676 0.072 Uiso 1 1 calc R . . . .
H21B H 0.560553 0.188696 0.286455 0.072 Uiso 1 1 calc R . . . .
C20 C 0.3698(5) 0.3629(6) 0.3346(2) 0.0714(13) Uani 1 1 d . . . . .
H20A H 0.428136 0.415929 0.330481 0.086 Uiso 1 1 calc R . . . .
H20B H 0.312309 0.390702 0.297156 0.086 Uiso 1 1 calc R . . . .
C19 C 0.2718(5) 0.3817(5) 0.4118(2) 0.0657(12) Uani 1 1 d . . . . .
H19A H 0.234410 0.476218 0.434333 0.079 Uiso 1 1 calc R . . . .
H19B H 0.186852 0.363362 0.411333 0.079 Uiso 1 1 calc R . . . .
C23 C 0.6609(4) 0.0985(5) 0.5695(3) 0.0631(12) Uani 1 1 d . . . . .
H23A H 0.654192 0.027177 0.540991 0.076 Uiso 1 1 calc R . . . .
H23B H 0.645652 0.079182 0.622746 0.076 Uiso 1 1 calc R . . . .
C24 C 0.8056(4) 0.0997(5) 0.5400(2) 0.0652(13) Uani 1 1 d . . . . .
H24A H 0.875486 0.042837 0.568410 0.078 Uiso 1 1 calc R . . . .
H24B H 0.847988 0.064975 0.486554 0.078 Uiso 1 1 calc R . . . .
C25 C 0.7733(5) 0.2453(6) 0.5498(3) 0.0734(14) Uani 1 1 d . . . . .
H25A H 0.846151 0.266648 0.512367 0.088 Uiso 1 1 calc R . . . .
H25B H 0.773835 0.269364 0.600482 0.088 Uiso 1 1 calc R . . . .
C26 C 0.6229(5) 0.3201(5) 0.5383(3) 0.0675(13) Uani 1 1 d . . . . .
H26A H 0.567738 0.409385 0.568864 0.081 Uiso 1 1 calc R . . . .
H26B H 0.629213 0.336854 0.485118 0.081 Uiso 1 1 calc R . . . .
B1 B -0.1454(4) 0.8217(5) 0.8463(2) 0.0436(10) Uani 1 1 d . . . . .
H1 H -0.221638 0.812302 0.898722 0.052 Uiso 1 1 calc R . . . .
B2 B 0.0093(5) 0.8417(5) 0.8482(2) 0.0431(10) Uani 1 1 d . . . . .
H2 H 0.037359 0.845455 0.901989 0.052 Uiso 1 1 calc R . . . .
B3 B 0.0415(4) 0.9416(5) 0.7768(2) 0.0425(10) Uani 1 1 d . . . . .
H3 H 0.091792 1.012362 0.782422 0.051 Uiso 1 1 calc R . . . .
B4 B -0.0960(5) 0.9859(5) 0.7311(2) 0.0446(10) Uani 1 1 d . . . . .
H4 H -0.139086 1.086538 0.706146 0.054 Uiso 1 1 calc R . . . .
B5 B -0.2112(4) 0.9102(5) 0.7740(2) 0.0457(11) Uani 1 1 d . . . . .
H5 H -0.331842 0.960022 0.777646 0.055 Uiso 1 1 calc R . . . .
B6 B -0.1091(4) 0.7303(5) 0.7611(2) 0.0409(10) Uani 1 1 d . . . . .
H6 H -0.159782 0.659615 0.756153 0.049 Uiso 1 1 calc R . . . .
B7 B 0.0305(4) 0.6850(5) 0.8077(2) 0.0408(10) Uani 1 1 d . . . . .
H7 H 0.072658 0.584881 0.833190 0.049 Uiso 1 1 calc R . . . .
B8 B 0.1483(5) 0.7632(5) 0.7639(2) 0.0441(11) Uani 1 1 d . . . . .
H8 H 0.268656 0.714107 0.760858 0.053 Uiso 1 1 calc R . . . .
B9 B 0.0809(4) 0.8545(4) 0.6905(2) 0.0418(10) Uani 1 1 d . . . . .
H9 H 0.156604 0.866096 0.638511 0.050 Uiso 1 1 calc R . . . .
B10 B -0.0778(5) 0.8341(5) 0.6882(2) 0.0436(10) Uani 1 1 d . . . . .
H10 H -0.107782 0.832393 0.634784 0.052 Uiso 1 1 calc R . . . .
B11 B 0.0713(4) 0.6976(4) 0.7095(2) 0.0338(9) Uani 1 1 d . . . . .
Li1 Li -0.2516(6) 1.1598(6) 0.8917(3) 0.0437(14) Uani 1 1 d . . . . .
Li2 Li 0.3551(6) 0.2943(6) 0.5553(3) 0.0423(14) Uani 1 1 d . . . . .
C6A C -0.4660(19) 1.2667(15) 1.0463(7) 0.052(2) Uani 0.346(10) 1 d . . P A 2
H6AA H -0.462984 1.356228 1.037214 0.062 Uiso 0.346(10) 1 calc R . P A 2
H6AB H -0.556135 1.270580 1.036147 0.062 Uiso 0.346(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.466(7) . ?
O1 C3 1.410(5) . ?
O1 Li1 1.954(5) . ?
O1 C6A 1.491(14) . ?
O2 C7 1.426(5) . ?
O2 C10 1.424(5) . ?
O2 Li1 1.993(6) . ?
O3 C11 1.428(4) . ?
O3 C14 1.424(5) . ?
O3 Li1 1.994(6) . ?
O4 C18 1.422(5) . ?
O4 C15 1.412(5) . ?
O4 Li2 1.944(6) . ?
O5 C22 1.439(5) . ?
O5 C19 1.434(5) . ?
O5 Li2 1.899(6) . ?
O6 C23 1.431(5) . ?
O6 C26 1.427(5) . ?
O6 Li2 1.912(6) . ?
N1 C2 1.126(4) . ?
N1 Li2 1.987(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.476(8) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C4 1.493(6) . ?
C5 C6A 1.435(14) . ?
C1 B1 1.714(6) . ?
C1 B2 1.701(6) . ?
C1 B3 1.718(5) . ?
C1 B4 1.722(5) . ?
C1 B5 1.721(5) . ?
C1 Li1 2.084(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.476(6) . ?
C2 B11 1.551(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.449(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.431(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.445(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.492(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.454(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.483(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.471(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.493(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.490(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.483(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.497(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.493(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.472(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.471(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.493(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
B1 H1 1.1200 . ?
B1 B2 1.728(6) . ?
B1 B5 1.736(6) . ?
B1 B6 1.764(6) . ?
B1 B7 1.769(6) . ?
B2 H2 1.1200 . ?
B2 B3 1.738(6) . ?
B2 B7 1.783(6) . ?
B2 B8 1.772(6) . ?
B3 H3 1.1200 . ?
B3 B4 1.738(6) . ?
B3 B8 1.753(7) . ?
B3 B9 1.753(6) . ?
B4 H4 1.1200 . ?
B4 B5 1.748(6) . ?
B4 B9 1.760(6) . ?
B4 B10 1.767(6) . ?
B5 H5 1.1200 . ?
B5 B6 1.762(6) . ?
B5 B10 1.766(6) . ?
B6 H6 1.1200 . ?
B6 B7 1.766(6) . ?
B6 B10 1.784(6) . ?
B6 B11 1.762(5) . ?
B7 H7 1.1200 . ?
B7 B8 1.794(6) . ?
B7 B11 1.779(5) . ?
B8 H8 1.1200 . ?
B8 B9 1.771(6) . ?
B8 B11 1.772(5) . ?
B9 H9 1.1200 . ?
B9 B10 1.772(6) . ?
B9 B11 1.762(6) . ?
B10 H10 1.1200 . ?
B10 B11 1.749(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?

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
C6 O1 Li1 121.4(4) . . ?
C3 O1 C6 109.9(3) . . ?
C3 O1 Li1 128.1(3) . . ?
C3 O1 C6A 102.7(6) . . ?
C6A O1 Li1 123.9(6) . . ?
C7 O2 Li1 122.6(3) . . ?
C10 O2 C7 109.6(3) . . ?
C10 O2 Li1 110.8(3) . . ?
C11 O3 Li1 116.2(3) . . ?
C14 O3 C11 109.7(3) . . ?
C14 O3 Li1 128.6(3) . . ?
C18 O4 Li2 118.7(3) . . ?
C15 O4 C18 104.4(3) . . ?
C15 O4 Li2 115.7(3) . . ?
C22 O5 Li2 120.6(3) . . ?
C19 O5 C22 109.3(3) . . ?
C19 O5 Li2 128.8(3) . . ?
C23 O6 Li2 131.4(3) . . ?
C26 O6 C23 109.5(3) . . ?
C26 O6 Li2 117.4(3) . . ?
C2 N1 Li2 165.6(3) . . ?
O1 C6 H6A 110.9 . . ?
O1 C6 H6B 110.9 . . ?
O1 C6 C5 104.1(5) . . ?
H6A C6 H6B 109.0 . . ?
C5 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
C6 C5 H5AA 111.2 . . ?
C6 C5 H5AB 111.2 . . ?
C6 C5 C4 102.9(4) . . ?
H5AA C5 H5AB 109.1 . . ?
H5BC C5 H5BD 108.7 . . ?
C4 C5 H5AA 111.2 . . ?
C4 C5 H5AB 111.2 . . ?
C4 C5 H5BC 110.5 . . ?
C4 C5 H5BD 110.5 . . ?
C6A C5 H5BC 110.5 . . ?
C6A C5 H5BD 110.5 . . ?
C6A C5 C4 106.0(7) . . ?
B1 C1 B3 110.1(3) . . ?
B1 C1 B4 110.3(3) . . ?
B1 C1 B5 60.7(2) . . ?
B1 C1 Li1 127.2(3) . . ?
B2 C1 B1 60.8(2) . . ?
B2 C1 B3 61.1(2) . . ?
B2 C1 B4 110.4(3) . . ?
B2 C1 B5 109.9(3) . . ?
B2 C1 Li1 121.4(3) . . ?
B3 C1 B4 60.7(2) . . ?
B3 C1 B5 109.8(3) . . ?
B3 C1 Li1 114.6(3) . . ?
B4 C1 Li1 115.3(3) . . ?
B5 C1 B4 61.0(2) . . ?
B5 C1 Li1 123.4(3) . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C3 C4 C5 104.7(4) . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
N1 C2 B11 178.3(4) . . ?
O1 C3 C4 106.2(4) . . ?
O1 C3 H3A 110.5 . . ?
O1 C3 H3B 110.5 . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
O2 C7 H7A 110.5 . . ?
O2 C7 H7B 110.5 . . ?
O2 C7 C8 106.2(4) . . ?
H7A C7 H7B 108.7 . . ?
C8 C7 H7A 110.5 . . ?
C8 C7 H7B 110.5 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 C7 107.3(5) . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
C8 C9 C10 107.3(4) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
O2 C10 C9 106.7(4) . . ?
O2 C10 H10A 110.4 . . ?
O2 C10 H10B 110.4 . . ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
O3 C11 H11A 110.5 . . ?
O3 C11 H11B 110.5 . . ?
O3 C11 C12 106.1(4) . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 C11 106.1(4) . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C12 C13 C14 104.5(5) . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
O3 C14 C13 106.3(4) . . ?
O3 C14 H14A 110.5 . . ?
O3 C14 H14B 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
O4 C18 H18A 110.6 . . ?
O4 C18 H18B 110.6 . . ?
O4 C18 C17 105.9(3) . . ?
H18A C18 H18B 108.7 . . ?
C17 C18 H18A 110.6 . . ?
C17 C18 H18B 110.6 . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C18 C17 C16 104.4(4) . . ?
H17A C17 H17B 108.9 . . ?
C16 C17 H17A 110.9 . . ?
C16 C17 H17B 110.9 . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
C15 C16 C17 104.7(4) . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
O4 C15 C16 106.1(4) . . ?
O4 C15 H15A 110.5 . . ?
O4 C15 H15B 110.5 . . ?
C16 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
O5 C22 H22A 110.6 . . ?
O5 C22 H22B 110.6 . . ?
O5 C22 C21 105.9(3) . . ?
H22A C22 H22B 108.7 . . ?
C21 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
C22 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
C22 C21 C20 102.9(3) . . ?
H21A C21 H21B 109.1 . . ?
C20 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C21 C20 H20A 111.3 . . ?
C21 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
C19 C20 C21 102.2(4) . . ?
C19 C20 H20A 111.3 . . ?
C19 C20 H20B 111.3 . . ?
O5 C19 C20 104.7(3) . . ?
O5 C19 H19A 110.8 . . ?
O5 C19 H19B 110.8 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
O6 C23 H23A 110.5 . . ?
O6 C23 H23B 110.5 . . ?
O6 C23 C24 106.4(3) . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.5 . . ?
C24 C23 H23B 110.5 . . ?
C23 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C25 C24 C23 103.9(4) . . ?
C25 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
C24 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C24 C25 C26 103.8(4) . . ?
H25A C25 H25B 109.0 . . ?
C26 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
O6 C26 C25 105.1(4) . . ?
O6 C26 H26A 110.7 . . ?
O6 C26 H26B 110.7 . . ?
C25 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C1 B1 H1 122.1 . . ?
C1 B1 B2 59.2(2) . . ?
C1 B1 B5 59.8(2) . . ?
C1 B1 B6 108.0(3) . . ?
C1 B1 B7 108.4(3) . . ?
B2 B1 H1 121.4 . . ?
B2 B1 B5 108.0(3) . . ?
B2 B1 B6 108.8(3) . . ?
B2 B1 B7 61.3(2) . . ?
B5 B1 H1 121.6 . . ?
B5 B1 B6 60.4(2) . . ?
B5 B1 B7 108.7(3) . . ?
B6 B1 H1 121.4 . . ?
B6 B1 B7 60.0(2) . . ?
B7 B1 H1 121.0 . . ?
C1 B2 B1 60.0(2) . . ?
C1 B2 H2 122.0 . . ?
C1 B2 B3 59.9(2) . . ?
C1 B2 B7 108.3(3) . . ?
C1 B2 B8 107.8(3) . . ?
B1 B2 H2 121.2 . . ?
B1 B2 B3 108.5(3) . . ?
B1 B2 B7 60.5(2) . . ?
B1 B2 B8 108.8(3) . . ?
B3 B2 H2 121.6 . . ?
B3 B2 B7 108.7(3) . . ?
B3 B2 B8 59.9(2) . . ?
B7 B2 H2 121.1 . . ?
B8 B2 H2 121.5 . . ?
B8 B2 B7 60.6(2) . . ?
C1 B3 B2 59.0(2) . . ?
C1 B3 H3 122.5 . . ?
C1 B3 B4 59.8(2) . . ?
C1 B3 B8 108.0(3) . . ?
C1 B3 B9 108.1(3) . . ?
B2 B3 H3 121.5 . . ?
B2 B3 B4 107.9(3) . . ?
B2 B3 B8 61.0(2) . . ?
B2 B3 B9 109.2(3) . . ?
B4 B3 H3 121.4 . . ?
B4 B3 B8 109.1(3) . . ?
B4 B3 B9 60.5(2) . . ?
B8 B3 H3 120.9 . . ?
B8 B3 B9 60.7(2) . . ?
B9 B3 H3 121.0 . . ?
C1 B4 B3 59.5(2) . . ?
C1 B4 H4 122.4 . . ?
C1 B4 B5 59.5(2) . . ?
C1 B4 B9 107.6(3) . . ?
C1 B4 B10 107.6(3) . . ?
B3 B4 H4 121.8 . . ?
B3 B4 B5 107.6(3) . . ?
B3 B4 B9 60.2(2) . . ?
B3 B4 B10 108.3(3) . . ?
B5 B4 H4 121.7 . . ?
B5 B4 B9 108.4(3) . . ?
B5 B4 B10 60.3(2) . . ?
B9 B4 H4 121.5 . . ?
B9 B4 B10 60.3(2) . . ?
B10 B4 H4 121.5 . . ?
C1 B5 B1 59.4(2) . . ?
C1 B5 B4 59.5(2) . . ?
C1 B5 H5 122.5 . . ?
C1 B5 B6 107.8(3) . . ?
C1 B5 B10 107.7(3) . . ?
B1 B5 B4 108.0(3) . . ?
B1 B5 H5 121.4 . . ?
B1 B5 B6 60.6(2) . . ?
B1 B5 B10 109.0(3) . . ?
B4 B5 H5 121.5 . . ?
B4 B5 B6 109.0(3) . . ?
B4 B5 B10 60.4(2) . . ?
B6 B5 H5 121.0 . . ?
B6 B5 B10 60.7(2) . . ?
B10 B5 H5 121.2 . . ?
B1 B6 H6 122.5 . . ?
B1 B6 B7 60.2(2) . . ?
B1 B6 B10 107.0(3) . . ?
B5 B6 B1 59.0(2) . . ?
B5 B6 H6 122.6 . . ?
B5 B6 B7 107.7(3) . . ?
B5 B6 B10 59.8(2) . . ?
B7 B6 H6 121.0 . . ?
B7 B6 B10 108.4(3) . . ?
B10 B6 H6 122.0 . . ?
B11 B6 B1 107.1(3) . . ?
B11 B6 B5 106.4(3) . . ?
B11 B6 H6 122.5 . . ?
B11 B6 B7 60.6(2) . . ?
B11 B6 B10 59.1(2) . . ?
B1 B7 B2 58.2(2) . . ?
B1 B7 H7 123.1 . . ?
B1 B7 B8 106.1(3) . . ?
B1 B7 B11 106.1(3) . . ?
B2 B7 H7 123.3 . . ?
B2 B7 B8 59.4(2) . . ?
B6 B7 B1 59.9(2) . . ?
B6 B7 B2 106.3(3) . . ?
B6 B7 H7 121.9 . . ?
B6 B7 B8 107.5(3) . . ?
B6 B7 B11 59.6(2) . . ?
B8 B7 H7 122.2 . . ?
B11 B7 B2 105.8(3) . . ?
B11 B7 H7 122.8 . . ?
B11 B7 B8 59.5(2) . . ?
B2 B8 B7 60.0(2) . . ?
B2 B8 H8 122.6 . . ?
B2 B8 B11 106.5(3) . . ?
B3 B8 B2 59.1(2) . . ?
B3 B8 B7 107.6(3) . . ?
B3 B8 H8 122.5 . . ?
B3 B8 B9 59.7(2) . . ?
B3 B8 B11 106.6(3) . . ?
B7 B8 H8 121.4 . . ?
B9 B8 B2 106.9(3) . . ?
B9 B8 B7 108.2(3) . . ?
B9 B8 H8 121.9 . . ?
B9 B8 B11 59.6(2) . . ?
B11 B8 B7 59.8(2) . . ?
B11 B8 H8 122.7 . . ?
B3 B9 B4 59.3(2) . . ?
B3 B9 B8 59.7(2) . . ?
B3 B9 H9 122.4 . . ?
B3 B9 B10 107.4(3) . . ?
B3 B9 B11 107.0(3) . . ?
B4 B9 B8 107.3(3) . . ?
B4 B9 H9 122.3 . . ?
B4 B9 B10 60.0(2) . . ?
B4 B9 B11 106.8(3) . . ?
B8 B9 H9 121.6 . . ?
B8 B9 B10 108.0(3) . . ?
B10 B9 H9 121.8 . . ?
B11 B9 B8 60.2(2) . . ?
B11 B9 H9 122.4 . . ?
B11 B9 B10 59.3(2) . . ?
B4 B10 B6 107.2(3) . . ?
B4 B10 B9 59.6(2) . . ?
B4 B10 H10 122.4 . . ?
B5 B10 B4 59.3(2) . . ?
B5 B10 B6 59.5(2) . . ?
B5 B10 B9 107.0(3) . . ?
B5 B10 H10 122.6 . . ?
B6 B10 H10 121.9 . . ?
B9 B10 B6 108.0(3) . . ?
B9 B10 H10 121.8 . . ?
B11 B10 B4 107.1(3) . . ?
B11 B10 B5 106.8(3) . . ?
B11 B10 B6 59.8(2) . . ?
B11 B10 B9 60.1(2) . . ?
B11 B10 H10 122.2 . . ?
C2 B11 B6 122.4(3) . . ?
C2 B11 B7 122.6(3) . . ?
C2 B11 B8 121.1(3) . . ?
C2 B11 B9 119.2(3) . . ?
C2 B11 B10 119.9(3) . . ?
B6 B11 B7 59.8(2) . . ?
B6 B11 B8 108.6(3) . . ?
B6 B11 B9 109.4(3) . . ?
B8 B11 B7 60.7(2) . . ?
B9 B11 B7 109.2(3) . . ?
B9 B11 B8 60.1(2) . . ?
B10 B11 B6 61.1(2) . . ?
B10 B11 B7 109.4(3) . . ?
B10 B11 B8 109.0(3) . . ?
B10 B11 B9 60.6(2) . . ?
O1 Li1 O2 98.0(3) . . ?
O1 Li1 O3 100.5(3) . . ?
O1 Li1 C1 117.1(3) . . ?
O2 Li1 O3 100.2(3) . . ?
O2 Li1 C1 118.6(3) . . ?
O3 Li1 C1 118.8(3) . . ?
O4 Li2 N1 106.2(3) . . ?
O5 Li2 O4 107.9(3) . . ?
O5 Li2 O6 107.0(3) . . ?
O5 Li2 N1 116.0(3) . . ?
O6 Li2 O4 113.1(3) . . ?
O6 Li2 N1 106.8(3) . . ?
O1 C6A H6AA 110.8 . . ?
O1 C6A H6AB 110.8 . . ?
C5 C6A O1 104.9(10) . . ?
C5 C6A H6AA 110.8 . . ?
C5 C6A H6AB 110.8 . . ?
H6AA C6A H6AB 108.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4096(17)
2 0.5904(17)

####################################################################### 
# 
# 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_160719_zk_2
_database_code_depnum_ccdc_archive 'CCDC 1559908'
_audit_update_record             
;
2017-07-01 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2016-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C22 H40 B22 Cu2 N8)'
_chemical_formula_sum            'C11 H20 B11 Cu N4'
_chemical_formula_weight         390.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o2 b1 F1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   17.345(2)
_cell_length_b                   12.6451(12)
_cell_length_c                   9.1310(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2002.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1305
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.4225
_cell_measurement_theta_min      3.2156
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5650
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0080634000
_diffrn_orient_matrix_UB_12      -0.0003227000
_diffrn_orient_matrix_UB_13      0.0761756000
_diffrn_orient_matrix_UB_21      0.0341761000
_diffrn_orient_matrix_UB_22      -0.0293146000
_diffrn_orient_matrix_UB_23      0.0127673000
_diffrn_orient_matrix_UB_31      0.0209233000
_diffrn_orient_matrix_UB_32      0.0478490000
_diffrn_orient_matrix_UB_33      0.0083183000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1441
_reflns_number_total             1913
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0389P)²+0.9946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
2.c Boron cage BH refined with riding coordinates:
 B1(H1A), B2(H2A), B3(H3), B4(H4), B5(H5), B6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.06863(3) 0.7500 0.14020(5) 0.0381(2) Uani 1 d . . 2 S T P
N1 N 0.1578(2) 0.7500 0.2876(3) 0.0328(9) Uani 1 d . . 2 S T P
N2 N 0.4816(2) 0.7500 1.2206(4) 0.0422(10) Uani 1 d . . 2 S T P
N3 N 0.07411(16) 0.6248(2) 0.0110(3) 0.0385(7) Uani 1 d . . 1 . . .
C1 C 0.1827(2) 0.6609(2) 0.3484(3) 0.0418(8) Uani 1 d . . 1 . . .
H1 H 0.1681 0.5959 0.3042 0.050 Uiso 1 calc . . 1 R . .
C2 C 0.2284(2) 0.6569(2) 0.4714(3) 0.0406(8) Uani 1 d . . 1 . . .
H2 H 0.2444 0.5908 0.5102 0.049 Uiso 1 calc . . 1 R . .
C3 C 0.2508(2) 0.7500 0.5378(4) 0.0296(10) Uani 1 d . . 2 S T P
C4 C 0.2974(2) 0.7500 0.6784(4) 0.0295(9) Uani 1 d . . 2 S T P
C5 C 0.4437(3) 0.7500 1.1182(5) 0.0394(12) Uani 1 d . . 2 S T P
C6 C 0.07875(19) 0.5695(3) -0.0848(3) 0.0363(8) Uani 1 d . . 1 . . .
C7 C 0.0843(2) 0.5006(3) -0.2115(4) 0.0540(10) Uani 1 d . . 1 . . .
H7A H 0.0984 0.5424 -0.2978 0.081 Uiso 1 calc . . 1 GR . .
H7B H 0.0345 0.4661 -0.2284 0.081 Uiso 1 calc . . 1 GR . .
H7C H 0.1239 0.4467 -0.1940 0.081 Uiso 1 calc . . 1 GR . .
B1 B 0.3811(2) 0.8204(3) 0.6835(4) 0.0352(9) Uani 1 d . . 1 . . .
H1A H 0.4047 0.8670 0.5894 0.042 Uiso 1 calc . . 1 R . .
B2 B 0.2989(2) 0.6370(3) 0.7810(4) 0.0354(8) Uani 1 d . . 1 . . .
H2A H 0.2681 0.5621 0.7513 0.043 Uiso 1 calc . . 1 R . .
B3 B 0.2472(3) 0.7500 0.8403(5) 0.0356(12) Uani 1 d . . 2 S T P
H3 H 0.1828 0.7500 0.8493 0.043 Uiso 1 calc . . 2 RS T P
B4 B 0.3068(2) 0.8206(3) 0.9644(4) 0.0393(9) Uani 1 d . . 1 . . .
H4 H 0.2824 0.8672 1.0579 0.047 Uiso 1 calc . . 1 R . .
B5 B 0.4415(3) 0.7500 0.8052(5) 0.0360(12) Uani 1 d . . 2 S T P
H5 H 0.5057 0.7500 0.7936 0.043 Uiso 1 calc . . 2 RS T P
B6 B 0.3900(2) 0.6357(3) 0.8661(4) 0.0363(9) Uani 1 d . . 1 . . .
H6 H 0.4205 0.5604 0.8948 0.044 Uiso 1 calc . . 1 R . .
B7 B 0.3940(3) 0.7500 0.9770(5) 0.0348(12) Uani 1 d . . 2 S T P


_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
Cu1 N1 2.051(3) . ?
Cu1 N2 1.973(4) 6_557 ?
Cu1 N3 1.977(3) 8_575 ?
Cu1 N3 1.977(3) . ?
N1 C1 1.329(3) . ?
N1 C1 1.329(3) 8_575 ?
N2 Cu1 1.972(4) 6_657 ?
N2 C5 1.143(5) . ?
N3 C6 1.123(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C3 C2 1.380(4) 8_575 ?
C3 C4 1.518(6) . ?
C4 B1 1.703(5) 8_575 ?
C4 B1 1.703(5) . ?
C4 B2 1.709(4) 8_575 ?
C4 B2 1.709(4) . ?
C4 B3 1.715(6) . ?
C5 B7 1.551(7) . ?
C6 C7 1.452(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
B1 B1 1.781(7) 8_575 ?
B1 H1A 1.1200 . ?
B1 B2 1.765(5) 8_575 ?
B1 B5 1.768(6) . ?
B1 B6 1.764(5) 8_575 ?
B2 B1 1.765(5) 8_575 ?
B2 H2A 1.1200 . ?
B2 B3 1.771(5) . ?
B2 B4 1.764(5) 8_575 ?
B2 B6 1.762(5) . ?
B3 B2 1.771(5) 8_575 ?
B3 H3 1.1200 . ?
B3 B4 1.775(6) . ?
B3 B4 1.775(6) 8_575 ?
B4 B2 1.764(5) 8_575 ?
B4 B4 1.786(7) 8_575 ?
B4 H4 1.1200 . ?
B4 B6 1.787(5) 8_575 ?
B4 B7 1.760(6) . ?
B5 B1 1.768(6) 8_575 ?
B5 H5 1.1200 . ?
B5 B6 1.788(5) . ?
B5 B6 1.788(5) 8_575 ?
B5 B7 1.772(7) . ?
B6 B1 1.764(5) 8_575 ?
B6 B4 1.787(5) 8_575 ?
B6 H6 1.1200 . ?
B6 B7 1.767(5) . ?
B7 B4 1.760(6) 8_575 ?
B7 B6 1.767(5) 8_575 ?

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
N2 Cu1 N1 98.88(15) 6_557 . ?
N2 Cu1 N3 114.92(10) 6_557 . ?
N2 Cu1 N3 114.92(10) 6_557 8_575 ?
N3 Cu1 N1 110.82(10) . . ?
N3 Cu1 N1 110.82(10) 8_575 . ?
N3 Cu1 N3 106.42(15) . 8_575 ?
C1 N1 Cu1 121.31(19) 8_575 . ?
C1 N1 Cu1 121.31(19) . . ?
C1 N1 C1 116.0(4) . 8_575 ?
C5 N2 Cu1 165.2(4) . 6_657 ?
C6 N3 Cu1 165.3(3) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.0(3) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C2 117.1(4) 8_575 . ?
C2 C3 C4 121.46(19) 8_575 . ?
C2 C3 C4 121.46(19) . . ?
C3 C4 B1 118.5(3) . 8_575 ?
C3 C4 B1 118.5(3) . . ?
C3 C4 B2 118.1(2) . 8_575 ?
C3 C4 B2 118.1(2) . . ?
C3 C4 B3 117.3(4) . . ?
B1 C4 B1 63.0(3) 8_575 . ?
B1 C4 B2 114.2(3) . . ?
B1 C4 B2 62.3(2) 8_575 . ?
B1 C4 B2 62.3(2) . 8_575 ?
B1 C4 B2 114.2(3) 8_575 8_575 ?
B1 C4 B3 114.1(3) 8_575 . ?
B1 C4 B3 114.1(3) . . ?
B2 C4 B2 113.5(3) 8_575 . ?
B2 C4 B3 62.30(18) 8_575 . ?
B2 C4 B3 62.30(18) . . ?
N2 C5 B7 178.7(5) . . ?
N3 C6 C7 178.3(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 B1 B1 58.48(15) . 8_575 ?
C4 B1 H1A 124.5 . . ?
C4 B1 B2 59.0(2) . 8_575 ?
C4 B1 B5 105.0(3) . . ?
C4 B1 B6 105.4(3) . 8_575 ?
B1 B1 H1A 121.8 8_575 . ?
B2 B1 B1 107.77(16) 8_575 8_575 ?
B2 B1 H1A 121.5 8_575 . ?
B2 B1 B5 108.4(3) 8_575 . ?
B5 B1 B1 59.75(14) . 8_575 ?
B5 B1 H1A 122.0 . . ?
B6 B1 B1 108.35(17) 8_575 8_575 ?
B6 B1 H1A 121.8 8_575 . ?
B6 B1 B2 59.9(2) 8_575 8_575 ?
B6 B1 B5 60.8(2) 8_575 . ?
C4 B2 B1 58.7(2) . 8_575 ?
C4 B2 H2A 124.5 . . ?
C4 B2 B3 59.0(2) . . ?
C4 B2 B4 105.5(3) . 8_575 ?
C4 B2 B6 105.2(3) . . ?
B1 B2 H2A 121.4 8_575 . ?
B1 B2 B3 108.4(3) 8_575 . ?
B3 B2 H2A 121.0 . . ?
B4 B2 B1 108.8(3) 8_575 8_575 ?
B4 B2 H2A 121.6 8_575 . ?
B4 B2 B3 60.3(2) 8_575 . ?
B6 B2 B1 60.0(2) . 8_575 ?
B6 B2 H2A 121.8 . . ?
B6 B2 B3 109.0(3) . . ?
B6 B2 B4 60.9(2) . 8_575 ?
C4 B3 B2 58.67(19) . 8_575 ?
C4 B3 B2 58.67(19) . . ?
C4 B3 H3 124.7 . . ?
C4 B3 B4 104.8(3) . 8_575 ?
C4 B3 B4 104.8(3) . . ?
B2 B3 B2 107.6(4) 8_575 . ?
B2 B3 H3 121.8 8_575 . ?
B2 B3 H3 121.8 . . ?
B2 B3 B4 59.7(2) . 8_575 ?
B2 B3 B4 59.7(2) 8_575 . ?
B2 B3 B4 107.9(3) 8_575 8_575 ?
B2 B3 B4 107.9(3) . . ?
B4 B3 H3 122.3 8_575 . ?
B4 B3 H3 122.3 . . ?
B4 B3 B4 60.4(3) 8_575 . ?
B2 B4 B3 60.1(2) 8_575 . ?
B2 B4 B4 107.69(17) 8_575 8_575 ?
B2 B4 H4 122.3 8_575 . ?
B2 B4 B6 59.5(2) 8_575 8_575 ?
B3 B4 B4 59.78(15) . 8_575 ?
B3 B4 H4 122.0 . . ?
B3 B4 B6 107.8(3) . 8_575 ?
B4 B4 H4 121.7 8_575 . ?
B4 B4 B6 108.02(17) 8_575 8_575 ?
B6 B4 H4 121.7 8_575 . ?
B7 B4 B2 106.5(3) . 8_575 ?
B7 B4 B3 106.7(3) . . ?
B7 B4 B4 59.50(16) . 8_575 ?
B7 B4 H4 122.8 . . ?
B7 B4 B6 59.7(2) . 8_575 ?
B1 B5 B1 60.5(3) 8_575 . ?
B1 B5 H5 122.1 8_575 . ?
B1 B5 H5 122.1 . . ?
B1 B5 B6 107.9(3) . . ?
B1 B5 B6 107.9(3) 8_575 8_575 ?
B1 B5 B6 59.49(19) 8_575 . ?
B1 B5 B6 59.49(19) . 8_575 ?
B1 B5 B7 106.3(3) . . ?
B1 B5 B7 106.3(3) 8_575 . ?
B6 B5 H5 121.8 . . ?
B6 B5 H5 121.8 8_575 . ?
B6 B5 B6 107.9(4) 8_575 . ?
B7 B5 H5 123.1 . . ?
B7 B5 B6 59.50(19) . 8_575 ?
B7 B5 B6 59.50(19) . . ?
B1 B6 B4 107.8(3) 8_575 8_575 ?
B1 B6 B5 59.7(2) 8_575 . ?
B1 B6 H6 122.0 8_575 . ?
B1 B6 B7 106.7(3) 8_575 . ?
B2 B6 B1 60.1(2) . 8_575 ?
B2 B6 B4 59.6(2) . 8_575 ?
B2 B6 B5 107.7(3) . . ?
B2 B6 H6 122.3 . . ?
B2 B6 B7 106.3(3) . . ?
B4 B6 B5 108.0(3) 8_575 . ?
B4 B6 H6 121.8 8_575 . ?
B5 B6 H6 121.7 . . ?
B7 B6 B4 59.4(2) . 8_575 ?
B7 B6 B5 59.8(2) . . ?
B7 B6 H6 122.9 . . ?
C5 B7 B4 122.2(3) . 8_575 ?
C5 B7 B4 122.2(3) . . ?
C5 B7 B5 118.5(4) . . ?
C5 B7 B6 119.9(2) . 8_575 ?
C5 B7 B6 119.9(2) . . ?
B4 B7 B4 61.0(3) . 8_575 ?
B4 B7 B5 110.0(3) . . ?
B4 B7 B5 110.0(3) 8_575 . ?
B4 B7 B6 60.9(2) 8_575 . ?
B4 B7 B6 110.1(3) 8_575 8_575 ?
B4 B7 B6 60.9(2) . 8_575 ?
B4 B7 B6 110.1(3) . . ?
B6 B7 B5 60.7(2) 8_575 . ?
B6 B7 B5 60.7(2) . . ?
B6 B7 B6 109.8(3) . 8_575 ?

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
Cu1 N1 C1 C2 -163.7(3) . . . . ?
Cu1 N2 C5 B7 0.00(7) 6_657 . . . ?
Cu1 N3 C6 C7 -14(13) . . . . ?
N1 Cu1 N3 C6 -118.5(11) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
N2 Cu1 N1 C1 83.1(3) 6_557 . . . ?
N2 Cu1 N1 C1 -83.1(3) 6_557 . . 8_575 ?
N2 Cu1 N3 C6 130.4(11) 6_557 . . . ?
N2 C5 B7 B4 -143.2(3) . . . . ?
N2 C5 B7 B4 143.2(3) . . . 8_575 ?
N2 C5 B7 B5 0.00(7) . . . . ?
N2 C5 B7 B6 -70.7(4) . . . 8_575 ?
N2 C5 B7 B6 70.7(4) . . . . ?
N3 Cu1 N1 C1 -37.9(3) . . . . ?
N3 Cu1 N1 C1 155.8(3) . . . 8_575 ?
N3 Cu1 N1 C1 37.9(3) 8_575 . . 8_575 ?
N3 Cu1 N1 C1 -155.8(3) 8_575 . . . ?
N3 Cu1 N3 C6 2.0(12) 8_575 . . . ?
C1 N1 C1 C2 3.2(7) 8_575 . . . ?
C1 C2 C3 C2 -2.9(6) . . . 8_575 ?
C1 C2 C3 C4 176.6(3) . . . . ?
C2 C3 C4 B1 -53.7(5) 8_575 . . . ?
C2 C3 C4 B1 -126.7(3) 8_575 . . 8_575 ?
C2 C3 C4 B1 126.8(3) . . . . ?
C2 C3 C4 B1 53.7(5) . . . 8_575 ?
C2 C3 C4 B2 18.2(6) 8_575 . . 8_575 ?
C2 C3 C4 B2 -18.2(6) . . . . ?
C2 C3 C4 B2 161.3(3) 8_575 . . . ?
C2 C3 C4 B2 -161.3(3) . . . 8_575 ?
C2 C3 C4 B3 89.8(4) 8_575 . . . ?
C2 C3 C4 B3 -89.8(4) . . . . ?
C3 C4 B1 B1 -109.5(3) . . . 8_575 ?
C3 C4 B1 B2 108.7(2) . . . 8_575 ?
C3 C4 B1 B5 -148.6(2) . . . . ?
C3 C4 B1 B6 148.2(2) . . . 8_575 ?
C3 C4 B2 B1 109.3(4) . . . 8_575 ?
C3 C4 B2 B3 -107.9(4) . . . . ?
C3 C4 B2 B4 -147.8(3) . . . 8_575 ?
C3 C4 B2 B6 148.8(3) . . . . ?
C3 C4 B3 B2 -109.17(19) . . . 8_575 ?
C3 C4 B3 B2 109.17(19) . . . . ?
C3 C4 B3 B4 -148.64(17) . . . . ?
C3 C4 B3 B4 148.64(17) . . . 8_575 ?
C4 B1 B5 B1 38.5(3) . . . 8_575 ?
C4 B1 B5 B6 -99.5(3) . . . 8_575 ?
C4 B1 B5 B6 1.2(3) . . . . ?
C4 B1 B5 B7 -61.3(3) . . . . ?
C4 B2 B3 B2 -33.8(3) . . . 8_575 ?
C4 B2 B3 B4 -96.7(3) . . . . ?
C4 B2 B3 B4 -134.6(3) . . . 8_575 ?
C4 B2 B6 B1 -38.8(2) . . . 8_575 ?
C4 B2 B6 B4 99.5(3) . . . 8_575 ?
C4 B2 B6 B5 -1.4(3) . . . . ?
C4 B2 B6 B7 61.4(3) . . . . ?
C4 B3 B4 B2 39.0(2) . . . 8_575 ?
C4 B3 B4 B4 -98.8(2) . . . 8_575 ?
C4 B3 B4 B6 2.1(3) . . . 8_575 ?
C4 B3 B4 B7 -60.8(3) . . . . ?
B1 C4 B1 B2 -141.8(2) 8_575 . . 8_575 ?
B1 C4 B1 B5 -39.1(3) 8_575 . . . ?
B1 C4 B1 B6 -102.4(2) 8_575 . . 8_575 ?
B1 C4 B2 B1 -37.2(2) . . . 8_575 ?
B1 C4 B2 B3 105.7(3) . . . . ?
B1 C4 B2 B3 142.8(3) 8_575 . . . ?
B1 C4 B2 B4 65.7(3) . . . 8_575 ?
B1 C4 B2 B4 102.9(3) 8_575 . . 8_575 ?
B1 C4 B2 B6 2.3(4) . . . . ?
B1 C4 B2 B6 39.5(2) 8_575 . . . ?
B1 C4 B3 B2 35.9(2) . . . 8_575 ?
B1 C4 B3 B2 105.8(3) 8_575 . . 8_575 ?
B1 C4 B3 B2 -35.9(2) 8_575 . . . ?
B1 C4 B3 B2 -105.8(3) . . . . ?
B1 C4 B3 B4 66.3(2) 8_575 . . . ?
B1 C4 B3 B4 -66.3(2) . . . 8_575 ?
B1 C4 B3 B4 -3.6(3) . . . . ?
B1 C4 B3 B4 3.6(3) 8_575 . . 8_575 ?
B1 B1 B5 B6 -37.30(17) 8_575 . . . ?
B1 B1 B5 B6 -138.0(2) 8_575 . . 8_575 ?
B1 B1 B5 B7 -99.8(2) 8_575 . . . ?
B1 B2 B3 C4 33.0(3) 8_575 . . . ?
B1 B2 B3 B2 -0.8(4) 8_575 . . 8_575 ?
B1 B2 B3 B4 -101.6(3) 8_575 . . 8_575 ?
B1 B2 B3 B4 -63.8(3) 8_575 . . . ?
B1 B2 B6 B4 138.4(3) 8_575 . . 8_575 ?
B1 B2 B6 B5 37.4(2) 8_575 . . . ?
B1 B2 B6 B7 100.2(3) 8_575 . . . ?
B1 B5 B6 B1 37.7(2) . . . 8_575 ?
B1 B5 B6 B2 0.1(4) . . . . ?
B1 B5 B6 B2 -37.6(2) 8_575 . . . ?
B1 B5 B6 B4 -62.8(3) . . . 8_575 ?
B1 B5 B6 B4 -100.6(3) 8_575 . . 8_575 ?
B1 B5 B6 B7 -98.8(3) . . . . ?
B1 B5 B6 B7 -136.5(3) 8_575 . . . ?
B1 B5 B7 C5 -148.34(17) . . . . ?
B1 B5 B7 C5 148.34(17) 8_575 . . . ?
B1 B5 B7 B4 -64.3(2) 8_575 . . . ?
B1 B5 B7 B4 -1.0(3) . . . . ?
B1 B5 B7 B4 1.0(3) 8_575 . . 8_575 ?
B1 B5 B7 B4 64.3(2) . . . 8_575 ?
B1 B5 B7 B6 -101.5(3) 8_575 . . 8_575 ?
B1 B5 B7 B6 38.1(2) 8_575 . . . ?
B1 B5 B7 B6 101.5(3) . . . . ?
B1 B5 B7 B6 -38.1(2) . . . 8_575 ?
B1 B6 B7 C5 -146.3(4) 8_575 . . . ?
B1 B6 B7 B4 63.9(4) 8_575 . . . ?
B1 B6 B7 B4 101.2(3) 8_575 . . 8_575 ?
B1 B6 B7 B5 -38.3(3) 8_575 . . . ?
B1 B6 B7 B6 -1.4(5) 8_575 . . 8_575 ?
B2 C4 B1 B1 36.87(18) . . . 8_575 ?
B2 C4 B1 B1 141.8(2) 8_575 . . 8_575 ?
B2 C4 B1 B2 -104.9(3) . . . 8_575 ?
B2 C4 B1 B5 -2.2(4) . . . . ?
B2 C4 B1 B5 102.7(3) 8_575 . . . ?
B2 C4 B1 B6 39.4(2) 8_575 . . 8_575 ?
B2 C4 B1 B6 -65.5(3) . . . 8_575 ?
B2 C4 B2 B1 -106.0(4) 8_575 . . 8_575 ?
B2 C4 B2 B3 36.8(4) 8_575 . . . ?
B2 C4 B2 B4 -3.1(5) 8_575 . . 8_575 ?
B2 C4 B2 B6 -66.6(4) 8_575 . . . ?
B2 C4 B3 B2 141.7(4) . . . 8_575 ?
B2 C4 B3 B2 -141.7(4) 8_575 . . . ?
B2 C4 B3 B4 39.5(2) . . . 8_575 ?
B2 C4 B3 B4 -102.2(3) 8_575 . . 8_575 ?
B2 C4 B3 B4 102.2(3) . . . . ?
B2 C4 B3 B4 -39.5(2) 8_575 . . . ?
B2 B1 B5 B1 100.3(2) 8_575 . . 8_575 ?
B2 B1 B5 B6 -37.7(2) 8_575 . . 8_575 ?
B2 B1 B5 B6 63.0(3) 8_575 . . . ?
B2 B1 B5 B7 0.4(3) 8_575 . . . ?
B2 B3 B4 B2 100.3(4) . . . 8_575 ?
B2 B3 B4 B4 -137.8(2) 8_575 . . 8_575 ?
B2 B3 B4 B4 -37.51(16) . . . 8_575 ?
B2 B3 B4 B6 63.4(3) . . . 8_575 ?
B2 B3 B4 B6 -36.9(2) 8_575 . . 8_575 ?
B2 B3 B4 B7 0.6(4) . . . . ?
B2 B3 B4 B7 -99.8(3) 8_575 . . . ?
B2 B4 B7 C5 147.1(3) 8_575 . . . ?
B2 B4 B7 B4 -101.2(2) 8_575 . . 8_575 ?
B2 B4 B7 B5 1.2(3) 8_575 . . . ?
B2 B4 B7 B6 -63.9(3) 8_575 . . . ?
B2 B4 B7 B6 38.2(2) 8_575 . . 8_575 ?
B2 B6 B7 C5 150.7(4) . . . . ?
B2 B6 B7 B4 0.9(4) . . . . ?
B2 B6 B7 B4 38.2(2) . . . 8_575 ?
B2 B6 B7 B5 -101.3(3) . . . . ?
B2 B6 B7 B6 -64.3(4) . . . 8_575 ?
B3 C4 B1 B1 105.9(2) . . . 8_575 ?
B3 C4 B1 B2 -35.9(2) . . . 8_575 ?
B3 C4 B1 B5 66.8(3) . . . . ?
B3 C4 B1 B6 3.6(3) . . . 8_575 ?
B3 C4 B2 B1 -142.8(3) . . . 8_575 ?
B3 C4 B2 B4 -39.9(3) . . . 8_575 ?
B3 C4 B2 B6 -103.3(3) . . . . ?
B3 B2 B6 B1 -100.8(3) . . . 8_575 ?
B3 B2 B6 B4 37.6(2) . . . 8_575 ?
B3 B2 B6 B5 -63.4(3) . . . . ?
B3 B2 B6 B7 -0.5(4) . . . . ?
B3 B4 B7 C5 -149.9(3) . . . . ?
B3 B4 B7 B4 -38.2(3) . . . 8_575 ?
B3 B4 B7 B5 64.2(3) . . . . ?
B3 B4 B7 B6 101.2(3) . . . 8_575 ?
B3 B4 B7 B6 -0.9(4) . . . . ?
B4 B2 B3 C4 134.6(3) 8_575 . . . ?
B4 B2 B3 B2 100.8(3) 8_575 . . 8_575 ?
B4 B2 B3 B4 37.9(2) 8_575 . . . ?
B4 B2 B6 B1 -138.4(3) 8_575 . . 8_575 ?
B4 B2 B6 B5 -100.9(3) 8_575 . . . ?
B4 B2 B6 B7 -38.1(3) 8_575 . . . ?
B4 B3 B4 B2 137.8(2) 8_575 . . 8_575 ?
B4 B3 B4 B6 100.9(2) 8_575 . . 8_575 ?
B4 B3 B4 B7 38.1(3) 8_575 . . . ?
B4 B4 B7 C5 -111.7(3) 8_575 . . . ?
B4 B4 B7 B5 102.3(2) 8_575 . . . ?
B4 B4 B7 B6 139.4(2) 8_575 . . 8_575 ?
B4 B4 B7 B6 37.28(18) 8_575 . . . ?
B4 B6 B7 C5 112.5(4) 8_575 . . . ?
B4 B6 B7 B4 -37.3(3) 8_575 . . . ?
B4 B6 B7 B5 -139.5(3) 8_575 . . . ?
B4 B6 B7 B6 -102.6(4) 8_575 . . 8_575 ?
B5 B6 B7 C5 -108.0(5) . . . . ?
B5 B6 B7 B4 102.2(3) . . . . ?
B5 B6 B7 B4 139.5(3) . . . 8_575 ?
B5 B6 B7 B6 36.9(4) . . . 8_575 ?
B6 B1 B5 B1 138.0(2) 8_575 . . 8_575 ?
B6 B1 B5 B6 100.7(4) 8_575 . . . ?
B6 B1 B5 B7 38.1(2) 8_575 . . . ?
B6 B2 B3 C4 96.7(3) . . . . ?
B6 B2 B3 B2 63.0(4) . . . 8_575 ?
B6 B2 B3 B4 -37.9(3) . . . 8_575 ?
B6 B2 B3 B4 0.0(4) . . . . ?
B6 B4 B7 C5 108.9(3) 8_575 . . . ?
B6 B4 B7 B4 -139.4(2) 8_575 . . 8_575 ?
B6 B4 B7 B5 -37.0(2) 8_575 . . . ?
B6 B4 B7 B6 -102.1(4) 8_575 . . . ?
B6 B5 B6 B1 100.6(3) 8_575 . . 8_575 ?
B6 B5 B6 B2 63.0(4) 8_575 . . . ?
B6 B5 B6 B4 0.0(4) 8_575 . . 8_575 ?
B6 B5 B6 B7 -35.9(3) 8_575 . . . ?
B6 B5 B7 C5 -110.20(19) 8_575 . . . ?
B6 B5 B7 C5 110.20(19) . . . . ?
B6 B5 B7 B4 -102.5(3) . . . . ?
B6 B5 B7 B4 -37.1(2) . . . 8_575 ?
B6 B5 B7 B4 37.1(2) 8_575 . . . ?
B6 B5 B7 B4 102.5(3) 8_575 . . 8_575 ?
B6 B5 B7 B6 139.6(4) 8_575 . . . ?
B6 B5 B7 B6 -139.6(4) . . . 8_575 ?
B7 B5 B6 B1 136.5(3) . . . 8_575 ?
B7 B5 B6 B2 98.9(3) . . . . ?
B7 B5 B6 B4 36.0(3) . . . 8_575 ?

