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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2c
_database_code_depnum_ccdc_archive 'CCDC 1811506'
_audit_update_record             
;
2017-12-15 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_audit_creation_date             2017-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H22 B10 Te'
_chemical_formula_sum            'C8 H22 B10 Te'
_chemical_formula_weight         353.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te 0.1820 5.3580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8329(4)
_cell_length_b                   9.6869(3)
_cell_length_c                   23.4211(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.5980(10)
_cell_angle_gamma                90
_cell_volume                     3207.77(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      60.62
_cell_measurement_theta_min      5.446
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.388
_exptl_absorpt_coefficient_mu    9.747
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.2558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1861 before and 0.0993 after correction. The Ratio of minimum to maximum transmission is 0.3402. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26292
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.679
_diffrn_reflns_theta_min         4.828
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6091
_reflns_number_total             7309
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.772
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.080
_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)+(0.1049P)²+5.6967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1916
_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 Ternary CH refined with riding coordinates:
 C3(H3), C3A(H3AA)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C4A(H4AA,H4AB), C5A(H5AA,
 H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC)
2.d Boron cage BH refined with riding coordinates:
 B3(H3A), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), B3A(H3AB), B4A(H4AC), B5A(H5AC), B6A(H6AC), B7A(H7AC), B8A(H8AD),
 B9A(H9A), B10A(H10A), B11A(H11A), B12A(H12A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.52747(3) 0.65384(4) 0.23208(2) 0.05696(16) Uani 1 1 d . . . . .
C1 C 0.6161(4) 0.7674(5) 0.3063(3) 0.0444(11) Uani 1 1 d . . . . .
C2 C 0.7071(4) 0.6712(5) 0.3452(2) 0.0423(11) Uani 1 1 d . . . . .
C3 C 0.7052(4) 0.5251(6) 0.3177(3) 0.0488(12) Uani 1 1 d . . . . .
H3 H 0.743992 0.529822 0.290509 0.059 Uiso 1 1 calc R . . . .
C4 C 0.6068(5) 0.4821(6) 0.2802(3) 0.0544(13) Uani 1 1 d . . . . .
H4A H 0.573353 0.442733 0.306099 0.065 Uiso 1 1 calc R . . . .
H4B H 0.611747 0.411528 0.251938 0.065 Uiso 1 1 calc R . . . .
C5 C 0.7491(5) 0.4128(6) 0.3642(3) 0.0565(14) Uani 1 1 d . . . . .
H5A H 0.722198 0.421826 0.396958 0.068 Uiso 1 1 calc R . . . .
H5B H 0.729623 0.323627 0.345677 0.068 Uiso 1 1 calc R . . . .
C6 C 0.8560(5) 0.4118(6) 0.3905(3) 0.0610(16) Uani 1 1 d . . . . .
H6A H 0.883740 0.412888 0.357897 0.073 Uiso 1 1 calc R . . . .
H6B H 0.875573 0.495557 0.413565 0.073 Uiso 1 1 calc R . . . .
C7 C 0.8946(6) 0.2894(7) 0.4301(3) 0.0675(18) Uani 1 1 d . . . . .
H7A H 0.866621 0.287574 0.462551 0.081 Uiso 1 1 calc R . . . .
H7B H 0.875854 0.205441 0.406970 0.081 Uiso 1 1 calc R . . . .
C8 C 0.9987(6) 0.2907(9) 0.4558(4) 0.081(2) Uani 1 1 d . . . . .
H8A H 1.026903 0.305243 0.424427 0.121 Uiso 1 1 calc GR . . . .
H8B H 1.019606 0.203914 0.475033 0.121 Uiso 1 1 calc GR . . . .
H8C H 1.017089 0.363851 0.484656 0.121 Uiso 1 1 calc GR . . . .
B3 B 0.7268(5) 0.8002(6) 0.2996(3) 0.0449(13) Uani 1 1 d . . . . .
H3A H 0.747097 0.781144 0.258852 0.054 Uiso 1 1 calc R . . . .
B4 B 0.6498(5) 0.9347(7) 0.3031(3) 0.0496(14) Uani 1 1 d . . . . .
H4 H 0.620381 1.004045 0.264774 0.060 Uiso 1 1 calc R . . . .
B5 B 0.5817(5) 0.8821(8) 0.3502(4) 0.0552(16) Uani 1 1 d . . . . .
H5 H 0.508543 0.917595 0.342421 0.066 Uiso 1 1 calc R . . . .
B6 B 0.6176(5) 0.7121(8) 0.3759(3) 0.0537(16) Uani 1 1 d . . . . .
H6 H 0.567945 0.636606 0.384639 0.064 Uiso 1 1 calc R . . . .
B7 B 0.8051(5) 0.7712(6) 0.3715(3) 0.0467(13) Uani 1 1 d . . . . .
H7 H 0.877478 0.733537 0.378155 0.056 Uiso 1 1 calc R . . . .
B8 B 0.7703(5) 0.9404(6) 0.3466(3) 0.0510(15) Uani 1 1 d . . . . .
H8 H 0.820100 1.014756 0.337198 0.061 Uiso 1 1 calc R . . . .
B9 B 0.6809(6) 0.9927(7) 0.3786(4) 0.0578(17) Uani 1 1 d . . . . .
H9 H 0.672317 1.101006 0.390074 0.069 Uiso 1 1 calc R . . . .
B10 B 0.6615(7) 0.8549(9) 0.4235(4) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.640627 0.873729 0.464039 0.079 Uiso 1 1 calc R . . . .
B11 B 0.7382(6) 0.7171(8) 0.4191(3) 0.0547(16) Uani 1 1 d . . . . .
H11 H 0.766720 0.644796 0.456479 0.066 Uiso 1 1 calc R . . . .
B12 B 0.7779(6) 0.8912(7) 0.4209(3) 0.0556(16) Uani 1 1 d . . . . .
H12 H 0.832665 0.933297 0.459866 0.067 Uiso 1 1 calc R . . . .
Te1A Te 0.44299(3) 0.43886(4) 0.10511(2) 0.05462(15) Uani 1 1 d . . . . .
C1A C 0.3691(4) 0.2707(6) 0.1294(3) 0.0479(12) Uani 1 1 d . . . . .
C2A C 0.2684(4) 0.3241(5) 0.1363(2) 0.0445(11) Uani 1 1 d . . . . .
C3A C 0.2536(4) 0.4814(5) 0.1288(3) 0.0474(12) Uani 1 1 d . . . . .
H3AA H 0.276675 0.523008 0.168706 0.057 Uiso 1 1 calc R . . . .
C4A C 0.3101(4) 0.5432(6) 0.0907(3) 0.0489(12) Uani 1 1 d . . . . .
H4AA H 0.321635 0.640141 0.100568 0.059 Uiso 1 1 calc R . . . .
H4AB H 0.273709 0.536534 0.048778 0.059 Uiso 1 1 calc R . . . .
C5A C 0.1485(4) 0.5189(6) 0.1027(3) 0.0535(14) Uani 1 1 d . . . . .
H5AA H 0.124753 0.478922 0.063034 0.064 Uiso 1 1 calc R . . . .
H5AB H 0.114111 0.477040 0.127491 0.064 Uiso 1 1 calc R . . . .
C6A C 0.1276(6) 0.6718(7) 0.0983(4) 0.075(2) Uani 1 1 d . . . . .
H6AA H 0.161347 0.714501 0.073248 0.089 Uiso 1 1 calc R . . . .
H6AB H 0.150661 0.712608 0.137837 0.089 Uiso 1 1 calc R . . . .
C7A C 0.0217(7) 0.7023(10) 0.0719(7) 0.116(4) Uani 1 1 d . . . . .
H7AA H -0.000487 0.656634 0.033341 0.139 Uiso 1 1 calc R . . . .
H7AB H -0.010477 0.659567 0.097780 0.139 Uiso 1 1 calc R . . . .
C8A C -0.0076(9) 0.8429(11) 0.0636(6) 0.115(4) Uani 1 1 d . . . . .
H8AA H 0.006385 0.879597 0.029193 0.172 Uiso 1 1 calc GR . . . .
H8AB H 0.025388 0.895350 0.098453 0.172 Uiso 1 1 calc GR . . . .
H8AC H -0.074486 0.848503 0.057657 0.172 Uiso 1 1 calc GR . . . .
B3A B 0.2666(6) 0.2284(7) 0.0745(3) 0.0526(15) Uani 1 1 d . . . . .
H3AB H 0.245655 0.269283 0.028512 0.063 Uiso 1 1 calc R . . . .
B4A B 0.3597(8) 0.1077(8) 0.1003(4) 0.075(2) Uani 1 1 d . . . . .
H4AC H 0.398636 0.068225 0.070503 0.090 Uiso 1 1 calc R . . . .
B5A B 0.4189(8) 0.1432(9) 0.1777(5) 0.078(3) Uani 1 1 d . . . . .
H5AC H 0.495526 0.127831 0.197494 0.093 Uiso 1 1 calc R . . . .
B6A B 0.3599(6) 0.2797(8) 0.2003(3) 0.0612(18) Uani 1 1 d . . . . .
H6AC H 0.398212 0.352504 0.235324 0.073 Uiso 1 1 calc R . . . .
B7A B 0.2422(9) 0.0569(8) 0.0923(4) 0.076(3) Uani 1 1 d . . . . .
H7AC H 0.204237 -0.016717 0.057601 0.092 Uiso 1 1 calc R . . . .
B8A B 0.3350(9) 0.0037(9) 0.1558(5) 0.091(3) Uani 1 1 d . . . . .
H8AD H 0.357481 -0.104857 0.162364 0.109 Uiso 1 1 calc R . . . .
B9A B 0.3343(9) 0.1107(10) 0.2168(4) 0.081(3) Uani 1 1 d . . . . .
H9A H 0.356052 0.071434 0.263041 0.097 Uiso 1 1 calc R . . . .
B10A B 0.2400(7) 0.2325(8) 0.1911(4) 0.0629(19) Uani 1 1 d . . . . .
H10A H 0.200483 0.275536 0.219896 0.076 Uiso 1 1 calc R . . . .
B11A B 0.1826(7) 0.1970(8) 0.1135(4) 0.0634(19) Uani 1 1 d . . . . .
H11A H 0.106525 0.215394 0.092622 0.076 Uiso 1 1 calc R . . . .
B12A B 0.2272(8) 0.0597(7) 0.1649(4) 0.073(2) Uani 1 1 d . . . . .
H12A H 0.179392 -0.012345 0.177780 0.087 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
Te1 C1 2.140(6) . ?
Te1 C4 2.149(6) . ?
C1 C2 1.667(8) . ?
C1 B3 1.725(8) . ?
C1 B4 1.705(9) . ?
C1 B5 1.694(8) . ?
C1 B6 1.710(9) . ?
C2 C3 1.551(7) . ?
C2 B3 1.726(8) . ?
C2 B6 1.736(9) . ?
C2 B7 1.700(8) . ?
C2 B11 1.710(9) . ?
C3 H3 0.9800 . ?
C3 C4 1.517(9) . ?
C3 C5 1.538(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.518(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.508(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.477(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
B3 H3A 1.1000 . ?
B3 B4 1.751(9) . ?
B3 B7 1.756(10) . ?
B3 B8 1.745(9) . ?
B4 H4 1.1000 . ?
B4 B5 1.780(10) . ?
B4 B8 1.771(11) . ?
B4 B9 1.779(10) . ?
B5 H5 1.1000 . ?
B5 B6 1.779(11) . ?
B5 B9 1.778(11) . ?
B5 B10 1.785(13) . ?
B6 H6 1.1000 . ?
B6 B10 1.772(11) . ?
B6 B11 1.769(11) . ?
B7 H7 1.1000 . ?
B7 B8 1.764(9) . ?
B7 B11 1.781(10) . ?
B7 B12 1.770(9) . ?
B8 H8 1.1000 . ?
B8 B9 1.783(10) . ?
B8 B12 1.776(10) . ?
B9 H9 1.1000 . ?
B9 B10 1.774(12) . ?
B9 B12 1.777(12) . ?
B10 H10 1.1000 . ?
B10 B11 1.776(12) . ?
B10 B12 1.780(12) . ?
B11 H11 1.1000 . ?
B11 B12 1.783(10) . ?
B12 H12 1.1000 . ?
Te1A C1A 2.134(6) . ?
Te1A C4A 2.149(5) . ?
C1A C2A 1.634(8) . ?
C1A B3A 1.717(10) . ?
C1A B4A 1.709(10) . ?
C1A B5A 1.687(10) . ?
C1A B6A 1.711(9) . ?
C2A C3A 1.542(7) . ?
C2A B3A 1.712(9) . ?
C2A B6A 1.746(10) . ?
C2A B10A 1.716(9) . ?
C2A B11A 1.735(9) . ?
C3A H3AA 0.9800 . ?
C3A C4A 1.519(7) . ?
C3A C5A 1.535(9) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.510(8) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C7A 1.533(13) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.425(13) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
B3A H3AB 1.1000 . ?
B3A B4A 1.771(12) . ?
B3A B7A 1.778(11) . ?
B3A B11A 1.781(11) . ?
B4A H4AC 1.1000 . ?
B4A B5A 1.792(15) . ?
B4A B7A 1.767(16) . ?
B4A B8A 1.769(13) . ?
B5A H5AC 1.1000 . ?
B5A B6A 1.755(13) . ?
B5A B8A 1.803(16) . ?
B5A B9A 1.791(15) . ?
B6A H6AC 1.1000 . ?
B6A B9A 1.750(12) . ?
B6A B10A 1.784(13) . ?
B7A H7AC 1.1000 . ?
B7A B8A 1.771(17) . ?
B7A B11A 1.770(12) . ?
B7A B12A 1.780(13) . ?
B8A H8AD 1.1000 . ?
B8A B9A 1.767(16) . ?
B8A B12A 1.761(16) . ?
B9A H9A 1.1000 . ?
B9A B10A 1.789(14) . ?
B9A B12A 1.755(16) . ?
B10A H10A 1.1000 . ?
B10A B11A 1.793(12) . ?
B10A B12A 1.774(11) . ?
B11A H11A 1.1000 . ?
B11A B12A 1.782(12) . ?
B12A H12A 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
C1 Te1 C4 82.4(2) . . ?
C2 C1 Te1 110.7(3) . . ?
C2 C1 B3 61.1(3) . . ?
C2 C1 B4 110.9(4) . . ?
C2 C1 B5 112.2(5) . . ?
C2 C1 B6 61.9(4) . . ?
B3 C1 Te1 112.9(3) . . ?
B4 C1 Te1 124.7(4) . . ?
B4 C1 B3 61.4(4) . . ?
B4 C1 B6 114.8(5) . . ?
B5 C1 Te1 127.3(4) . . ?
B5 C1 B3 113.8(4) . . ?
B5 C1 B4 63.2(4) . . ?
B5 C1 B6 63.0(4) . . ?
B6 C1 Te1 116.2(4) . . ?
B6 C1 B3 114.0(5) . . ?
C1 C2 B3 61.1(3) . . ?
C1 C2 B6 60.3(4) . . ?
C1 C2 B7 110.0(4) . . ?
C1 C2 B11 109.5(4) . . ?
C3 C2 C1 111.9(4) . . ?
C3 C2 B3 112.9(4) . . ?
C3 C2 B6 117.4(4) . . ?
C3 C2 B7 125.2(5) . . ?
C3 C2 B11 128.5(5) . . ?
B3 C2 B6 112.6(4) . . ?
B7 C2 B3 61.7(4) . . ?
B7 C2 B6 113.4(4) . . ?
B7 C2 B11 63.0(4) . . ?
B11 C2 B3 113.2(4) . . ?
B11 C2 B6 61.8(4) . . ?
C2 C3 H3 106.7 . . ?
C4 C3 C2 112.6(5) . . ?
C4 C3 H3 106.7 . . ?
C4 C3 C5 110.0(5) . . ?
C5 C3 C2 113.6(5) . . ?
C5 C3 H3 106.7 . . ?
Te1 C4 H4A 109.3 . . ?
Te1 C4 H4B 109.3 . . ?
C3 C4 Te1 111.7(4) . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C3 C5 H5A 108.0 . . ?
C3 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 C3 117.3(5) . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.2(6) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.5(7) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 B3 C2 57.8(3) . . ?
C1 B3 H3A 124.5 . . ?
C1 B3 B4 58.7(3) . . ?
C1 B3 B7 104.7(4) . . ?
C1 B3 B8 105.5(4) . . ?
C2 B3 H3A 123.9 . . ?
C2 B3 B4 106.0(4) . . ?
C2 B3 B7 58.4(3) . . ?
C2 B3 B8 105.9(4) . . ?
B4 B3 H3A 121.3 . . ?
B4 B3 B7 109.0(5) . . ?
B7 B3 H3A 122.0 . . ?
B8 B3 H3A 122.1 . . ?
B8 B3 B4 60.9(4) . . ?
B8 B3 B7 60.5(4) . . ?
C1 B4 B3 59.9(3) . . ?
C1 B4 H4 124.6 . . ?
C1 B4 B5 58.1(4) . . ?
C1 B4 B8 105.2(5) . . ?
C1 B4 B9 104.3(5) . . ?
B3 B4 H4 121.3 . . ?
B3 B4 B5 108.4(5) . . ?
B3 B4 B8 59.4(4) . . ?
B3 B4 B9 107.7(5) . . ?
B5 B4 H4 121.4 . . ?
B8 B4 H4 122.2 . . ?
B8 B4 B5 108.4(5) . . ?
B8 B4 B9 60.3(4) . . ?
B9 B4 H4 122.6 . . ?
B9 B4 B5 59.9(4) . . ?
C1 B5 B4 58.7(3) . . ?
C1 B5 H5 124.6 . . ?
C1 B5 B6 58.9(4) . . ?
C1 B5 B9 104.8(5) . . ?
C1 B5 B10 104.6(5) . . ?
B4 B5 H5 121.6 . . ?
B4 B5 B10 107.6(5) . . ?
B6 B5 B4 107.9(4) . . ?
B6 B5 H5 121.6 . . ?
B6 B5 B10 59.6(4) . . ?
B9 B5 B4 60.0(4) . . ?
B9 B5 H5 122.5 . . ?
B9 B5 B6 107.6(5) . . ?
B9 B5 B10 59.7(5) . . ?
B10 B5 H5 122.7 . . ?
C1 B6 C2 57.8(3) . . ?
C1 B6 B5 58.1(4) . . ?
C1 B6 H6 124.6 . . ?
C1 B6 B10 104.5(5) . . ?
C1 B6 B11 104.9(4) . . ?
C2 B6 B5 105.0(4) . . ?
C2 B6 H6 124.3 . . ?
C2 B6 B10 104.9(5) . . ?
C2 B6 B11 58.4(4) . . ?
B5 B6 H6 122.0 . . ?
B10 B6 B5 60.4(5) . . ?
B10 B6 H6 122.9 . . ?
B11 B6 B5 108.4(5) . . ?
B11 B6 H6 122.0 . . ?
B11 B6 B10 60.2(5) . . ?
C2 B7 B3 59.9(3) . . ?
C2 B7 H7 123.6 . . ?
C2 B7 B8 106.1(5) . . ?
C2 B7 B11 58.8(4) . . ?
C2 B7 B12 105.8(5) . . ?
B3 B7 H7 121.5 . . ?
B3 B7 B8 59.4(4) . . ?
B3 B7 B11 108.4(5) . . ?
B3 B7 B12 107.9(5) . . ?
B8 B7 H7 122.0 . . ?
B8 B7 B11 108.6(5) . . ?
B8 B7 B12 60.3(4) . . ?
B11 B7 H7 121.3 . . ?
B12 B7 H7 122.1 . . ?
B12 B7 B11 60.3(4) . . ?
B3 B8 B4 59.7(4) . . ?
B3 B8 B7 60.1(4) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 107.8(5) . . ?
B3 B8 B12 108.1(4) . . ?
B4 B8 H8 121.8 . . ?
B4 B8 B9 60.1(4) . . ?
B4 B8 B12 108.0(5) . . ?
B7 B8 B4 107.7(5) . . ?
B7 B8 H8 121.9 . . ?
B7 B8 B9 107.7(5) . . ?
B7 B8 B12 60.0(4) . . ?
B9 B8 H8 121.9 . . ?
B12 B8 H8 121.6 . . ?
B12 B8 B9 59.9(4) . . ?
B4 B9 B8 59.6(4) . . ?
B4 B9 H9 121.9 . . ?
B5 B9 B4 60.1(4) . . ?
B5 B9 B8 107.9(4) . . ?
B5 B9 H9 121.5 . . ?
B8 B9 H9 121.9 . . ?
B10 B9 B4 108.2(5) . . ?
B10 B9 B5 60.3(5) . . ?
B10 B9 B8 108.1(5) . . ?
B10 B9 H9 121.5 . . ?
B10 B9 B12 60.2(5) . . ?
B12 B9 B4 107.6(5) . . ?
B12 B9 B5 108.3(5) . . ?
B12 B9 B8 59.9(4) . . ?
B12 B9 H9 121.7 . . ?
B5 B10 H10 121.8 . . ?
B6 B10 B5 60.0(4) . . ?
B6 B10 B9 108.1(5) . . ?
B6 B10 H10 121.7 . . ?
B6 B10 B11 59.8(4) . . ?
B6 B10 B12 108.0(5) . . ?
B9 B10 B5 59.9(5) . . ?
B9 B10 H10 121.7 . . ?
B9 B10 B11 108.1(5) . . ?
B9 B10 B12 60.0(4) . . ?
B11 B10 B5 107.8(5) . . ?
B11 B10 H10 121.7 . . ?
B11 B10 B12 60.2(4) . . ?
B12 B10 B5 107.9(5) . . ?
B12 B10 H10 121.7 . . ?
C2 B11 B6 59.8(4) . . ?
C2 B11 B7 58.2(3) . . ?
C2 B11 B10 105.8(5) . . ?
C2 B11 H11 124.1 . . ?
C2 B11 B12 104.8(5) . . ?
B6 B11 B7 107.9(5) . . ?
B6 B11 B10 60.0(5) . . ?
B6 B11 H11 121.1 . . ?
B6 B11 B12 108.0(6) . . ?
B7 B11 H11 122.1 . . ?
B7 B11 B12 59.6(4) . . ?
B10 B11 B7 107.6(5) . . ?
B10 B11 H11 122.2 . . ?
B10 B11 B12 60.0(4) . . ?
B12 B11 H11 122.6 . . ?
B7 B12 B8 59.7(4) . . ?
B7 B12 B9 107.7(5) . . ?
B7 B12 B10 107.9(5) . . ?
B7 B12 B11 60.2(4) . . ?
B7 B12 H12 121.9 . . ?
B8 B12 B9 60.3(4) . . ?
B8 B12 B10 108.1(6) . . ?
B8 B12 B11 108.0(5) . . ?
B8 B12 H12 121.6 . . ?
B9 B12 B10 59.9(5) . . ?
B9 B12 B11 107.7(5) . . ?
B9 B12 H12 121.8 . . ?
B10 B12 B11 59.8(4) . . ?
B10 B12 H12 121.8 . . ?
B11 B12 H12 121.8 . . ?
C1A Te1A C4A 83.1(2) . . ?
C2A C1A Te1A 110.1(3) . . ?
C2A C1A B3A 61.4(4) . . ?
C2A C1A B4A 111.4(5) . . ?
C2A C1A B5A 113.2(5) . . ?
C2A C1A B6A 62.9(4) . . ?
B3A C1A Te1A 113.1(4) . . ?
B4A C1A Te1A 125.9(4) . . ?
B4A C1A B3A 62.2(5) . . ?
B4A C1A B6A 114.4(5) . . ?
B5A C1A Te1A 125.6(5) . . ?
B5A C1A B3A 115.9(6) . . ?
B5A C1A B4A 63.7(5) . . ?
B5A C1A B6A 62.2(5) . . ?
B6A C1A Te1A 114.7(4) . . ?
B6A C1A B3A 115.3(5) . . ?
C1A C2A B3A 61.7(4) . . ?
C1A C2A B6A 60.7(4) . . ?
C1A C2A B10A 110.4(5) . . ?
C1A C2A B11A 110.6(5) . . ?
C3A C2A C1A 113.9(4) . . ?
C3A C2A B3A 118.3(5) . . ?
C3A C2A B6A 112.8(5) . . ?
C3A C2A B10A 122.5(5) . . ?
C3A C2A B11A 126.9(5) . . ?
B3A C2A B6A 113.7(5) . . ?
B3A C2A B10A 114.1(5) . . ?
B3A C2A B11A 62.2(4) . . ?
B10A C2A B6A 62.1(5) . . ?
B10A C2A B11A 62.6(4) . . ?
B11A C2A B6A 113.4(5) . . ?
C2A C3A H3AA 107.6 . . ?
C4A C3A C2A 111.8(4) . . ?
C4A C3A H3AA 107.6 . . ?
C4A C3A C5A 110.3(5) . . ?
C5A C3A C2A 111.8(5) . . ?
C5A C3A H3AA 107.6 . . ?
Te1A C4A H4AA 109.3 . . ?
Te1A C4A H4AB 109.3 . . ?
C3A C4A Te1A 111.5(4) . . ?
C3A C4A H4AA 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
C3A C5A H5AA 108.5 . . ?
C3A C5A H5AB 108.5 . . ?
H5AA C5A H5AB 107.5 . . ?
C6A C5A C3A 115.0(6) . . ?
C6A C5A H5AA 108.5 . . ?
C6A C5A H5AB 108.5 . . ?
C5A C6A H6AA 109.1 . . ?
C5A C6A H6AB 109.1 . . ?
C5A C6A C7A 112.4(7) . . ?
H6AA C6A H6AB 107.9 . . ?
C7A C6A H6AA 109.1 . . ?
C7A C6A H6AB 109.1 . . ?
C6A C7A H7AA 107.8 . . ?
C6A C7A H7AB 107.8 . . ?
H7AA C7A H7AB 107.1 . . ?
C8A C7A C6A 118.2(10) . . ?
C8A C7A H7AA 107.8 . . ?
C8A C7A H7AB 107.8 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C1A B3A H3AB 124.8 . . ?
C1A B3A B4A 58.6(5) . . ?
C1A B3A B7A 104.1(6) . . ?
C1A B3A B11A 104.8(5) . . ?
C2A B3A C1A 56.9(3) . . ?
C2A B3A H3AB 124.1 . . ?
C2A B3A B4A 104.9(5) . . ?
C2A B3A B7A 105.0(5) . . ?
C2A B3A B11A 59.5(4) . . ?
B4A B3A H3AB 122.2 . . ?
B4A B3A B7A 59.7(6) . . ?
B4A B3A B11A 107.8(6) . . ?
B7A B3A H3AB 123.3 . . ?
B7A B3A B11A 59.7(5) . . ?
B11A B3A H3AB 121.9 . . ?
C1A B4A B3A 59.1(4) . . ?
C1A B4A H4AC 125.4 . . ?
C1A B4A B5A 57.6(5) . . ?
C1A B4A B7A 105.0(6) . . ?
C1A B4A B8A 104.1(6) . . ?
B3A B4A H4AC 121.1 . . ?
B3A B4A B5A 108.2(6) . . ?
B5A B4A H4AC 121.2 . . ?
B7A B4A B3A 60.3(5) . . ?
B7A B4A H4AC 121.8 . . ?
B7A B4A B5A 109.1(7) . . ?
B7A B4A B8A 60.1(6) . . ?
B8A B4A B3A 108.3(7) . . ?
B8A B4A H4AC 122.3 . . ?
B8A B4A B5A 60.8(6) . . ?
C1A B5A B4A 58.7(5) . . ?
C1A B5A H5AC 124.7 . . ?
C1A B5A B6A 59.6(4) . . ?
C1A B5A B8A 103.5(7) . . ?
C1A B5A B9A 103.9(6) . . ?
B4A B5A H5AC 121.9 . . ?
B4A B5A B8A 59.0(6) . . ?
B6A B5A B4A 108.3(6) . . ?
B6A B5A H5AC 121.4 . . ?
B6A B5A B8A 106.6(7) . . ?
B6A B5A B9A 59.1(5) . . ?
B8A B5A H5AC 123.7 . . ?
B9A B5A B4A 106.2(8) . . ?
B9A B5A H5AC 123.7 . . ?
B9A B5A B8A 58.9(6) . . ?
C1A B6A C2A 56.4(3) . . ?
C1A B6A B5A 58.2(4) . . ?
C1A B6A H6AC 125.5 . . ?
C1A B6A B9A 104.6(6) . . ?
C1A B6A B10A 103.8(5) . . ?
C2A B6A B5A 104.8(6) . . ?
C2A B6A H6AC 125.1 . . ?
C2A B6A B9A 104.8(6) . . ?
C2A B6A B10A 58.1(4) . . ?
B5A B6A H6AC 121.0 . . ?
B5A B6A B10A 109.9(6) . . ?
B9A B6A B5A 61.5(5) . . ?
B9A B6A H6AC 122.2 . . ?
B9A B6A B10A 60.8(5) . . ?
B10A B6A H6AC 121.7 . . ?
B3A B7A H7AC 121.8 . . ?
B3A B7A B12A 107.7(5) . . ?
B4A B7A B3A 60.0(5) . . ?
B4A B7A H7AC 121.8 . . ?
B4A B7A B8A 60.0(6) . . ?
B4A B7A B11A 108.5(5) . . ?
B4A B7A B12A 107.4(7) . . ?
B8A B7A B3A 107.9(7) . . ?
B8A B7A H7AC 121.8 . . ?
B8A B7A B12A 59.5(6) . . ?
B11A B7A B3A 60.3(4) . . ?
B11A B7A H7AC 121.1 . . ?
B11A B7A B8A 108.4(7) . . ?
B11A B7A B12A 60.3(5) . . ?
B12A B7A H7AC 122.2 . . ?
B4A B8A B5A 60.2(6) . . ?
B4A B8A B7A 59.9(6) . . ?
B4A B8A H8AD 121.7 . . ?
B5A B8A H8AD 121.5 . . ?
B7A B8A B5A 108.4(6) . . ?
B7A B8A H8AD 121.4 . . ?
B9A B8A B4A 108.3(6) . . ?
B9A B8A B5A 60.2(6) . . ?
B9A B8A B7A 108.4(7) . . ?
B9A B8A H8AD 121.6 . . ?
B12A B8A B4A 108.1(6) . . ?
B12A B8A B5A 108.0(7) . . ?
B12A B8A B7A 60.5(6) . . ?
B12A B8A H8AD 121.7 . . ?
B12A B8A B9A 59.7(6) . . ?
B5A B9A H9A 121.5 . . ?
B6A B9A B5A 59.4(5) . . ?
B6A B9A B8A 108.4(6) . . ?
B6A B9A H9A 121.5 . . ?
B6A B9A B10A 60.5(5) . . ?
B6A B9A B12A 108.8(6) . . ?
B8A B9A B5A 60.9(6) . . ?
B8A B9A H9A 121.4 . . ?
B8A B9A B10A 108.1(7) . . ?
B10A B9A B5A 108.0(5) . . ?
B10A B9A H9A 121.7 . . ?
B12A B9A B5A 108.8(7) . . ?
B12A B9A B8A 60.0(6) . . ?
B12A B9A H9A 121.3 . . ?
B12A B9A B10A 60.1(5) . . ?
C2A B10A B6A 59.8(4) . . ?
C2A B10A B9A 104.4(6) . . ?
C2A B10A H10A 124.1 . . ?
C2A B10A B11A 59.2(4) . . ?
C2A B10A B12A 104.7(5) . . ?
B6A B10A B9A 58.6(5) . . ?
B6A B10A H10A 121.7 . . ?
B6A B10A B11A 108.8(5) . . ?
B9A B10A H10A 123.5 . . ?
B9A B10A B11A 107.3(6) . . ?
B11A B10A H10A 121.0 . . ?
B12A B10A B6A 106.4(6) . . ?
B12A B10A B9A 59.0(6) . . ?
B12A B10A H10A 123.2 . . ?
B12A B10A B11A 59.9(5) . . ?
C2A B11A B3A 58.3(4) . . ?
C2A B11A B7A 104.4(6) . . ?
C2A B11A B10A 58.2(4) . . ?
C2A B11A H11A 125.4 . . ?
C2A B11A B12A 103.5(6) . . ?
B3A B11A B10A 107.2(6) . . ?
B3A B11A H11A 121.8 . . ?
B3A B11A B12A 107.5(6) . . ?
B7A B11A B3A 60.1(5) . . ?
B7A B11A B10A 107.9(7) . . ?
B7A B11A H11A 122.1 . . ?
B7A B11A B12A 60.1(5) . . ?
B10A B11A H11A 121.9 . . ?
B12A B11A B10A 59.5(5) . . ?
B12A B11A H11A 122.9 . . ?
B7A B12A B11A 59.6(5) . . ?
B7A B12A H12A 121.9 . . ?
B8A B12A B7A 60.0(6) . . ?
B8A B12A B10A 109.0(7) . . ?
B8A B12A B11A 108.3(6) . . ?
B8A B12A H12A 121.4 . . ?
B9A B12A B7A 108.5(7) . . ?
B9A B12A B8A 60.3(7) . . ?
B9A B12A B10A 60.9(6) . . ?
B9A B12A B11A 109.4(6) . . ?
B9A B12A H12A 120.8 . . ?
B10A B12A B7A 108.3(5) . . ?
B10A B12A B11A 60.6(4) . . ?
B10A B12A H12A 121.0 . . ?
B11A B12A H12A 121.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-Hexane'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1811509'
_audit_update_record             
;
2017-12-15 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H27 B10 O P'
_chemical_formula_weight         350.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   14.0780(7)
_cell_length_b                   9.4598(5)
_cell_length_c                   15.4850(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2950(10)
_cell_angle_gamma                90.00
_cell_volume                     2060.56(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    94
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19097
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3734
_reflns_number_gt                2763
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0719P)²+0.7701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3734
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.69393(4) 0.71018(6) 0.19451(4) 0.03713(19) Uani 1 1 d . . .
O1 O 0.67233(12) 0.61279(16) 0.26509(10) 0.0512(4) Uani 1 1 d . . .
C1 C 0.81712(15) 0.6182(2) 0.06705(14) 0.0389(5) Uani 1 1 d . . .
C2 C 0.70375(15) 0.6182(2) 0.09027(14) 0.0367(5) Uani 1 1 d . . .
C11 C 0.87861(15) 0.6966(2) 0.13622(14) 0.0410(5) Uani 1 1 d . . .
H11A H 0.9119 0.6254 0.1721 0.049 Uiso 1 1 calc R . .
C12 C 0.95333(18) 0.7908(3) 0.09709(17) 0.0566(7) Uani 1 1 d . . .
H12A H 0.9894 0.7348 0.0575 0.068 Uiso 1 1 calc R . .
H12B H 0.9213 0.8648 0.0638 0.068 Uiso 1 1 calc R . .
C13 C 1.02161(18) 0.8585(3) 0.16245(18) 0.0603(7) Uani 1 1 d . . .
H13A H 1.0562 0.7852 0.1942 0.072 Uiso 1 1 calc R . .
H13B H 0.9860 0.9126 0.2034 0.072 Uiso 1 1 calc R . .
C14 C 1.0922(2) 0.9559(4) 0.1193(2) 0.0858(10) Uani 1 1 d . . .
H14A H 1.1224 0.9034 0.0741 0.103 Uiso 1 1 calc R . .
H14B H 1.0573 1.0334 0.0920 0.103 Uiso 1 1 calc R . .
C15 C 1.1662(3) 1.0145(5) 0.1780(2) 0.1042(13) Uani 1 1 d . . .
H15A H 1.2072 1.0746 0.1462 0.156 Uiso 1 1 calc R . .
H15B H 1.2028 0.9389 0.2039 0.156 Uiso 1 1 calc R . .
H15C H 1.1373 1.0685 0.2224 0.156 Uiso 1 1 calc R . .
C16 C 0.81313(15) 0.7815(2) 0.19512(15) 0.0429(5) Uani 1 1 d . . .
H16A H 0.8104 0.8790 0.1758 0.051 Uiso 1 1 calc R . .
H16B H 0.8400 0.7806 0.2538 0.051 Uiso 1 1 calc R . .
C17 C 0.60477(16) 0.8445(2) 0.17838(15) 0.0415(5) Uani 1 1 d . . .
C18 C 0.61742(19) 0.9710(3) 0.13520(17) 0.0565(7) Uani 1 1 d . . .
H18A H 0.6764 0.9932 0.1139 0.068 Uiso 1 1 calc R . .
C19 C 0.5425(2) 1.0639(3) 0.1237(2) 0.0745(9) Uani 1 1 d . . .
H19A H 0.5509 1.1481 0.0940 0.089 Uiso 1 1 calc R . .
C20 C 0.4560(3) 1.0327(4) 0.1560(3) 0.0915(12) Uani 1 1 d . . .
H20A H 0.4056 1.0953 0.1475 0.110 Uiso 1 1 calc R . .
C21 C 0.4431(2) 0.9101(4) 0.2006(3) 0.0958(12) Uani 1 1 d . . .
H21A H 0.3844 0.8905 0.2235 0.115 Uiso 1 1 calc R . .
C22 C 0.51718(19) 0.8150(3) 0.2119(2) 0.0670(8) Uani 1 1 d . . .
H22A H 0.5082 0.7312 0.2420 0.080 Uiso 1 1 calc R . .
B3 B 0.7391(2) 0.7200(3) 0.00581(17) 0.0442(6) Uani 1 1 d . . .
H3 H 0.7398 0.8363 0.0052 0.053 Uiso 1 1 calc R . .
B4 B 0.8290(2) 0.6194(3) -0.04268(18) 0.0510(7) Uani 1 1 d . . .
H4 H 0.8880 0.6696 -0.0757 0.061 Uiso 1 1 calc R . .
B5 B 0.8461(2) 0.4620(3) 0.01926(19) 0.0508(7) Uani 1 1 d . . .
H5 H 0.9164 0.4114 0.0263 0.061 Uiso 1 1 calc R . .
B6 B 0.76701(19) 0.4642(3) 0.10483(18) 0.0432(6) Uani 1 1 d . . .
H6 H 0.7857 0.4158 0.1678 0.052 Uiso 1 1 calc R . .
B7 B 0.6310(2) 0.6226(3) -0.00019(18) 0.0488(7) Uani 1 1 d . . .
H7 H 0.5614 0.6755 -0.0054 0.059 Uiso 1 1 calc R . .
B8 B 0.7103(2) 0.6192(3) -0.08680(19) 0.0564(8) Uani 1 1 d . . .
H8 H 0.6918 0.6692 -0.1494 0.068 Uiso 1 1 calc R . .
B9 B 0.7763(2) 0.4583(3) -0.0788(2) 0.0599(8) Uani 1 1 d . . .
H9 H 0.8006 0.4035 -0.1365 0.072 Uiso 1 1 calc R . .
B10 B 0.7384(2) 0.3623(3) 0.0128(2) 0.0561(8) Uani 1 1 d . . .
H10 H 0.7382 0.2460 0.0149 0.067 Uiso 1 1 calc R . .
B11 B 0.6484(2) 0.4645(3) 0.06131(19) 0.0489(7) Uani 1 1 d . . .
H11 H 0.5899 0.4160 0.0958 0.059 Uiso 1 1 calc R . .
B12 B 0.6545(2) 0.4598(3) -0.0527(2) 0.0594(8) Uani 1 1 d . . .
H12 H 0.5998 0.4061 -0.0935 0.071 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
P1 O1 1.4705(16) . ?
P1 C17 1.796(2) . ?
P1 C16 1.808(2) . ?
P1 C2 1.844(2) . ?
C1 C11 1.541(3) . ?
C1 C2 1.650(3) . ?
C1 B5 1.709(3) . ?
C1 B4 1.714(3) . ?
C1 B3 1.718(3) . ?
C1 B6 1.731(3) . ?
C2 B11 1.701(3) . ?
C2 B7 1.702(3) . ?
C2 B3 1.714(3) . ?
C2 B6 1.718(3) . ?
C11 C12 1.523(3) . ?
C11 C16 1.547(3) . ?
C12 C13 1.510(4) . ?
C13 C14 1.528(4) . ?
C14 C15 1.465(4) . ?
C17 C22 1.386(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.379(4) . ?
C19 C20 1.368(5) . ?
C20 C21 1.366(5) . ?
C21 C22 1.383(4) . ?
B3 B8 1.756(4) . ?
B3 B4 1.775(4) . ?
B3 B7 1.778(4) . ?
B4 B9 1.775(4) . ?
B4 B8 1.780(4) . ?
B4 B5 1.782(4) . ?
B5 B6 1.765(4) . ?
B5 B9 1.775(4) . ?
B5 B10 1.785(4) . ?
B6 B10 1.753(4) . ?
B6 B11 1.775(4) . ?
B7 B12 1.779(4) . ?
B7 B8 1.780(4) . ?
B7 B11 1.785(4) . ?
B8 B9 1.785(4) . ?
B8 B12 1.789(4) . ?
B9 B12 1.777(5) . ?
B9 B10 1.784(4) . ?
B10 B11 1.783(4) . ?
B10 B12 1.783(5) . ?
B11 B12 1.772(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C17 112.48(10) . . ?
O1 P1 C16 116.70(11) . . ?
C17 P1 C16 112.32(11) . . ?
O1 P1 C2 112.33(10) . . ?
C17 P1 C2 106.78(10) . . ?
C16 P1 C2 94.52(10) . . ?
C11 C1 C2 111.71(17) . . ?
C11 C1 B5 125.45(19) . . ?
C2 C1 B5 110.14(17) . . ?
C11 C1 B4 127.69(19) . . ?
C2 C1 B4 110.49(18) . . ?
B5 C1 B4 62.74(15) . . ?
C11 C1 B3 116.28(18) . . ?
C2 C1 B3 61.15(13) . . ?
B5 C1 B3 113.86(18) . . ?
B4 C1 B3 62.29(15) . . ?
C11 C1 B6 113.31(18) . . ?
C2 C1 B6 61.02(13) . . ?
B5 C1 B6 61.73(15) . . ?
B4 C1 B6 113.46(18) . . ?
B3 C1 B6 113.48(18) . . ?
C1 C2 B11 112.28(17) . . ?
C1 C2 B7 112.09(18) . . ?
B11 C2 B7 63.27(16) . . ?
C1 C2 B3 61.38(13) . . ?
B11 C2 B3 115.02(18) . . ?
B7 C2 B3 62.72(15) . . ?
C1 C2 B6 61.80(13) . . ?
B11 C2 B6 62.56(15) . . ?
B7 C2 B6 114.88(18) . . ?
B3 C2 B6 114.34(17) . . ?
C1 C2 P1 107.33(14) . . ?
B11 C2 P1 125.78(16) . . ?
B7 C2 P1 130.15(16) . . ?
B3 C2 P1 115.90(15) . . ?
B6 C2 P1 110.00(15) . . ?
C12 C11 C1 112.52(19) . . ?
C12 C11 C16 111.60(19) . . ?
C1 C11 C16 109.18(17) . . ?
C13 C12 C11 114.4(2) . . ?
C12 C13 C14 111.7(2) . . ?
C15 C14 C13 114.6(3) . . ?
C11 C16 P1 112.19(15) . . ?
C22 C17 C18 119.3(2) . . ?
C22 C17 P1 115.63(18) . . ?
C18 C17 P1 125.11(19) . . ?
C19 C18 C17 120.0(3) . . ?
C20 C19 C18 120.2(3) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C22 120.1(3) . . ?
C21 C22 C17 119.9(3) . . ?
C2 B3 C1 57.47(13) . . ?
C2 B3 B8 104.67(19) . . ?
C1 B3 B8 105.51(19) . . ?
C2 B3 B4 104.77(18) . . ?
C1 B3 B4 58.75(15) . . ?
B8 B3 B4 60.55(17) . . ?
C2 B3 B7 58.32(14) . . ?
C1 B3 B7 105.38(18) . . ?
B8 B3 B7 60.46(17) . . ?
B4 B3 B7 108.9(2) . . ?
C1 B4 B3 58.96(14) . . ?
C1 B4 B9 104.5(2) . . ?
B3 B4 B9 107.3(2) . . ?
C1 B4 B8 104.6(2) . . ?
B3 B4 B8 59.20(16) . . ?
B9 B4 B8 60.25(18) . . ?
C1 B4 B5 58.50(14) . . ?
B3 B4 B5 107.68(19) . . ?
B9 B4 B5 59.87(17) . . ?
B8 B4 B5 108.1(2) . . ?
C1 B5 B6 59.73(14) . . ?
C1 B5 B9 104.7(2) . . ?
B6 B5 B9 107.3(2) . . ?
C1 B5 B4 58.76(14) . . ?
B6 B5 B4 108.58(19) . . ?
B9 B5 B4 59.88(17) . . ?
C1 B5 B10 105.28(19) . . ?
B6 B5 B10 59.19(16) . . ?
B9 B5 B10 60.12(18) . . ?
B4 B5 B10 108.4(2) . . ?
C2 B6 C1 57.17(12) . . ?
C2 B6 B10 104.98(19) . . ?
C1 B6 B10 105.76(19) . . ?
C2 B6 B5 104.53(18) . . ?
C1 B6 B5 58.54(14) . . ?
B10 B6 B5 60.99(17) . . ?
C2 B6 B11 58.25(14) . . ?
C1 B6 B11 105.07(18) . . ?
B10 B6 B11 60.70(17) . . ?
B5 B6 B11 109.1(2) . . ?
C2 B7 B3 58.96(14) . . ?
C2 B7 B12 103.76(19) . . ?
B3 B7 B12 107.3(2) . . ?
C2 B7 B8 104.2(2) . . ?
B3 B7 B8 59.16(16) . . ?
B12 B7 B8 60.36(17) . . ?
C2 B7 B11 58.32(14) . . ?
B3 B7 B11 107.88(19) . . ?
B12 B7 B11 59.62(17) . . ?
B8 B7 B11 108.0(2) . . ?
B3 B8 B7 60.38(15) . . ?
B3 B8 B4 60.25(16) . . ?
B7 B8 B4 108.6(2) . . ?
B3 B8 B9 107.7(2) . . ?
B7 B8 B9 107.7(2) . . ?
B4 B8 B9 59.74(17) . . ?
B3 B8 B12 107.9(2) . . ?
B7 B8 B12 59.82(17) . . ?
B4 B8 B12 107.7(2) . . ?
B9 B8 B12 59.62(18) . . ?
B5 B9 B4 60.25(16) . . ?
B5 B9 B12 108.2(2) . . ?
B4 B9 B12 108.5(2) . . ?
B5 B9 B10 60.22(17) . . ?
B4 B9 B10 108.8(2) . . ?
B12 B9 B10 60.12(18) . . ?
B5 B9 B8 108.2(2) . . ?
B4 B9 B8 60.01(17) . . ?
B12 B9 B8 60.32(18) . . ?
B10 B9 B8 108.6(2) . . ?
B6 B10 B11 60.25(15) . . ?
B6 B10 B12 107.7(2) . . ?
B11 B10 B12 59.59(18) . . ?
B6 B10 B9 107.4(2) . . ?
B11 B10 B9 107.4(2) . . ?
B12 B10 B9 59.74(19) . . ?
B6 B10 B5 59.82(16) . . ?
B11 B10 B5 107.83(19) . . ?
B12 B10 B5 107.5(2) . . ?
B9 B10 B5 59.66(17) . . ?
C2 B11 B12 104.15(19) . . ?
C2 B11 B6 59.19(14) . . ?
B12 B11 B6 107.2(2) . . ?
C2 B11 B10 104.4(2) . . ?
B12 B11 B10 60.22(18) . . ?
B6 B11 B10 59.05(16) . . ?
C2 B11 B7 58.41(14) . . ?
B12 B11 B7 60.03(16) . . ?
B6 B11 B7 108.14(19) . . ?
B10 B11 B7 108.4(2) . . ?
B11 B12 B9 108.2(2) . . ?
B11 B12 B7 60.34(16) . . ?
B9 B12 B7 108.0(2) . . ?
B11 B12 B10 60.19(17) . . ?
B9 B12 B10 60.14(18) . . ?
B7 B12 B10 108.6(2) . . ?
B11 B12 B8 108.2(2) . . ?
B9 B12 B8 60.06(18) . . ?
B7 B12 B8 59.83(17) . . ?
B10 B12 B8 108.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.041

#===END

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1811507'
_audit_update_record             
;
2017-12-15 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_audit_creation_date             2014-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C9 H22 B10 O'
_chemical_formula_sum            'C9 H22 B10 O'
_chemical_formula_weight         254.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   9.7372(10)
_cell_length_b                   6.7953(7)
_cell_length_c                   22.715(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.023(2)
_cell_angle_gamma                90
_cell_volume                     1488.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4553
_cell_measurement_temperature    130
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0785 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.8996.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14358
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_min         1.811
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3722
_reflns_number_total             4555
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²+0.7261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1666
_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 Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3A), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12)
;
_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 0.56858(12) 0.18904(16) 0.52455(4) 0.0284(2) Uani 1 1 d . . . . .
C1 C 0.67699(13) 0.23685(19) 0.43718(6) 0.0180(2) Uani 1 1 d . . . . .
C2 C 0.61060(13) 0.30790(19) 0.37079(5) 0.0178(2) Uani 1 1 d . . . . .
C3 C 0.45210(13) 0.3235(2) 0.36829(6) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.4088 0.2140 0.3427 0.024 Uiso 1 1 calc R . . . .
C4 C 0.42378(14) 0.2857(2) 0.43277(6) 0.0234(3) Uani 1 1 d . . . . .
H4A H 0.3845 0.4060 0.4485 0.028 Uiso 1 1 calc R . . . .
H4B H 0.3549 0.1786 0.4328 0.028 Uiso 1 1 calc R . . . .
C5 C 0.55618(14) 0.22923(19) 0.47238(6) 0.0204(3) Uani 1 1 d . . . . .
C6 C 0.39163(14) 0.5170(2) 0.34239(6) 0.0224(3) Uani 1 1 d . . . . .
H6A H 0.4293 0.6269 0.3684 0.027 Uiso 1 1 calc R . . . .
H6B H 0.4203 0.5375 0.3027 0.027 Uiso 1 1 calc R . . . .
C7 C 0.23376(14) 0.5189(2) 0.33663(7) 0.0268(3) Uani 1 1 d . . . . .
H7A H 0.1976 0.4006 0.3142 0.032 Uiso 1 1 calc R . . . .
H7B H 0.2063 0.5098 0.3769 0.032 Uiso 1 1 calc R . . . .
C8 C 0.16573(16) 0.6993(2) 0.30593(7) 0.0299(3) Uani 1 1 d . . . . .
H8A H 0.1914 0.7071 0.2653 0.036 Uiso 1 1 calc R . . . .
H8B H 0.0638 0.6833 0.3020 0.036 Uiso 1 1 calc R . . . .
C9 C 0.2048(2) 0.8893(3) 0.33766(12) 0.0544(6) Uani 1 1 d . . . . .
H9A H 0.1808 0.8827 0.3781 0.082 Uiso 1 1 calc GR . . . .
H9B H 0.1542 0.9981 0.3161 0.082 Uiso 1 1 calc GR . . . .
H9C H 0.3048 0.9111 0.3394 0.082 Uiso 1 1 calc GR . . . .
B3 B 0.70607(16) 0.4748(2) 0.41714(7) 0.0211(3) Uani 1 1 d . . . . .
H3A H 0.6627 0.6096 0.4362 0.025 Uiso 1 1 calc R . . . .
B4 B 0.83762(16) 0.3296(2) 0.45918(7) 0.0240(3) Uani 1 1 d . . . . .
H4 H 0.8814 0.3686 0.5060 0.029 Uiso 1 1 calc R . . . .
B5 B 0.81230(17) 0.0787(2) 0.43689(7) 0.0249(3) Uani 1 1 d . . . . .
H5 H 0.8396 -0.0448 0.4690 0.030 Uiso 1 1 calc R . . . .
B6 B 0.66479(16) 0.0662(2) 0.38091(7) 0.0221(3) Uani 1 1 d . . . . .
H6 H 0.5947 -0.0653 0.3763 0.026 Uiso 1 1 calc R . . . .
B7 B 0.72315(15) 0.4568(2) 0.34083(7) 0.0215(3) Uani 1 1 d . . . . .
H7 H 0.6919 0.5806 0.3092 0.026 Uiso 1 1 calc R . . . .
B8 B 0.87272(16) 0.4696(2) 0.39631(7) 0.0239(3) Uani 1 1 d . . . . .
H8 H 0.9420 0.6018 0.4012 0.029 Uiso 1 1 calc R . . . .
B9 B 0.93908(16) 0.2254(3) 0.40809(8) 0.0262(3) Uani 1 1 d . . . . .
H9 H 1.0528 0.1976 0.4207 0.031 Uiso 1 1 calc R . . . .
B10 B 0.83160(17) 0.0617(3) 0.36006(7) 0.0257(3) Uani 1 1 d . . . . .
H10 H 0.8740 -0.0739 0.3411 0.031 Uiso 1 1 calc R . . . .
B11 B 0.69771(16) 0.2073(2) 0.31861(7) 0.0222(3) Uani 1 1 d . . . . .
H11 H 0.6496 0.1685 0.2724 0.027 Uiso 1 1 calc R . . . .
B12 B 0.86826(16) 0.3027(3) 0.33496(7) 0.0242(3) Uani 1 1 d . . . . .
H12 H 0.9352 0.3251 0.2992 0.029 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
O1 C5 1.2055(17) . ?
C1 C2 1.6288(18) . ?
C1 C5 1.5129(19) . ?
C1 B3 1.714(2) . ?
C1 B4 1.696(2) . ?
C1 B5 1.701(2) . ?
C1 B6 1.718(2) . ?
C2 C3 1.5401(18) . ?
C2 B3 1.728(2) . ?
C2 B6 1.731(2) . ?
C2 B7 1.702(2) . ?
C2 B11 1.695(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.5494(19) . ?
C3 C6 1.5244(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5150(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5245(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.502(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
B3 H3A 1.1200 . ?
B3 B4 1.785(2) . ?
B3 B7 1.769(2) . ?
B3 B8 1.753(2) . ?
B4 H4 1.1200 . ?
B4 B5 1.786(2) . ?
B4 B8 1.788(2) . ?
B4 B9 1.773(2) . ?
B5 H5 1.1200 . ?
B5 B6 1.782(2) . ?
B5 B9 1.781(2) . ?
B5 B10 1.785(2) . ?
B6 H6 1.1200 . ?
B6 B10 1.754(2) . ?
B6 B11 1.776(2) . ?
B7 H7 1.1200 . ?
B7 B8 1.790(2) . ?
B7 B11 1.776(2) . ?
B7 B12 1.779(2) . ?
B8 H8 1.1200 . ?
B8 B9 1.787(2) . ?
B8 B12 1.792(2) . ?
B9 H9 1.1200 . ?
B9 B10 1.790(2) . ?
B9 B12 1.786(2) . ?
B10 H10 1.1200 . ?
B10 B11 1.795(2) . ?
B10 B12 1.787(2) . ?
B11 H11 1.1200 . ?
B11 B12 1.773(2) . ?
B12 H12 1.1200 . ?

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 B3 62.19(8) . . ?
C2 C1 B4 113.16(10) . . ?
C2 C1 B5 113.04(10) . . ?
C2 C1 B6 62.22(8) . . ?
C5 C1 C2 105.19(10) . . ?
C5 C1 B3 110.00(10) . . ?
C5 C1 B4 127.60(11) . . ?
C5 C1 B5 129.81(11) . . ?
C5 C1 B6 113.09(11) . . ?
B3 C1 B6 115.87(10) . . ?
B4 C1 B3 63.12(9) . . ?
B4 C1 B5 63.45(9) . . ?
B4 C1 B6 115.82(11) . . ?
B5 C1 B3 116.00(11) . . ?
B5 C1 B6 62.85(9) . . ?
C1 C2 B3 61.33(8) . . ?
C1 C2 B6 61.41(8) . . ?
C1 C2 B7 110.61(10) . . ?
C1 C2 B11 110.81(10) . . ?
C3 C2 C1 108.72(10) . . ?
C3 C2 B3 115.36(11) . . ?
C3 C2 B6 110.84(10) . . ?
C3 C2 B7 129.95(11) . . ?
C3 C2 B11 126.78(11) . . ?
B3 C2 B6 114.45(10) . . ?
B7 C2 B3 62.08(9) . . ?
B7 C2 B6 114.58(10) . . ?
B11 C2 B3 114.31(10) . . ?
B11 C2 B6 62.43(9) . . ?
B11 C2 B7 63.06(9) . . ?
C2 C3 H3 108.0 . . ?
C2 C3 C4 105.27(10) . . ?
C4 C3 H3 108.0 . . ?
C6 C3 C2 113.88(11) . . ?
C6 C3 H3 108.0 . . ?
C6 C3 C4 113.43(11) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 C3 110.76(11) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
O1 C5 C1 123.28(13) . . ?
O1 C5 C4 126.96(13) . . ?
C1 C5 C4 109.72(11) . . ?
C3 C6 H6A 109.3 . . ?
C3 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C3 111.80(11) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C6 114.66(13) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.16(14) . . ?
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 . . ?
C1 B3 C2 56.48(8) . . ?
C1 B3 H3A 125.7 . . ?
C1 B3 B4 57.93(8) . . ?
C1 B3 B7 103.68(10) . . ?
C1 B3 B8 104.24(11) . . ?
C2 B3 H3A 124.9 . . ?
C2 B3 B4 104.35(10) . . ?
C2 B3 B7 58.23(8) . . ?
C2 B3 B8 105.17(11) . . ?
B4 B3 H3A 121.8 . . ?
B7 B3 H3A 121.8 . . ?
B7 B3 B4 109.12(11) . . ?
B8 B3 H3A 122.3 . . ?
B8 B3 B4 60.72(9) . . ?
B8 B3 B7 61.10(9) . . ?
C1 B4 B3 58.95(8) . . ?
C1 B4 H4 125.5 . . ?
C1 B4 B5 58.43(8) . . ?
C1 B4 B8 103.50(10) . . ?
C1 B4 B9 103.52(11) . . ?
B3 B4 H4 121.8 . . ?
B3 B4 B5 108.42(10) . . ?
B3 B4 B8 58.76(9) . . ?
B5 B4 H4 120.9 . . ?
B5 B4 B8 108.40(11) . . ?
B8 B4 H4 122.8 . . ?
B9 B4 B3 107.13(11) . . ?
B9 B4 H4 122.8 . . ?
B9 B4 B5 60.04(10) . . ?
B9 B4 B8 60.25(9) . . ?
C1 B5 B4 58.13(9) . . ?
C1 B5 H5 125.7 . . ?
C1 B5 B6 59.03(8) . . ?
C1 B5 B9 102.98(11) . . ?
C1 B5 B10 103.41(10) . . ?
B4 B5 H5 121.3 . . ?
B6 B5 B4 108.26(11) . . ?
B6 B5 H5 121.6 . . ?
B6 B5 B10 58.92(9) . . ?
B9 B5 B4 59.62(10) . . ?
B9 B5 H5 123.1 . . ?
B9 B5 B6 107.19(11) . . ?
B9 B5 B10 60.27(10) . . ?
B10 B5 B4 108.05(11) . . ?
B10 B5 H5 122.8 . . ?
C1 B6 C2 56.37(8) . . ?
C1 B6 B5 58.12(8) . . ?
C1 B6 H6 125.9 . . ?
C1 B6 B10 104.01(11) . . ?
C1 B6 B11 103.11(10) . . ?
C2 B6 B5 104.47(10) . . ?
C2 B6 H6 125.0 . . ?
C2 B6 B10 104.90(11) . . ?
C2 B6 B11 57.79(8) . . ?
B5 B6 H6 121.6 . . ?
B10 B6 B5 60.61(9) . . ?
B10 B6 H6 122.4 . . ?
B10 B6 B11 61.14(9) . . ?
B11 B6 B5 109.01(11) . . ?
B11 B6 H6 122.1 . . ?
C2 B7 B3 59.69(8) . . ?
C2 B7 H7 124.8 . . ?
C2 B7 B8 104.68(10) . . ?
C2 B7 B11 58.27(8) . . ?
C2 B7 B12 104.04(11) . . ?
B3 B7 H7 121.5 . . ?
B3 B7 B8 59.01(9) . . ?
B3 B7 B11 108.43(10) . . ?
B3 B7 B12 107.37(11) . . ?
B8 B7 H7 122.4 . . ?
B11 B7 H7 121.3 . . ?
B11 B7 B8 108.29(11) . . ?
B11 B7 B12 59.84(9) . . ?
B12 B7 H7 122.8 . . ?
B12 B7 B8 60.30(9) . . ?
B3 B8 B4 60.52(9) . . ?
B3 B8 B7 59.89(9) . . ?
B3 B8 H8 121.6 . . ?
B3 B8 B9 107.90(11) . . ?
B3 B8 B12 107.45(11) . . ?
B4 B8 B7 108.00(11) . . ?
B4 B8 H8 121.8 . . ?
B4 B8 B12 107.32(11) . . ?
B7 B8 H8 121.9 . . ?
B7 B8 B12 59.53(9) . . ?
B9 B8 B4 59.46(9) . . ?
B9 B8 B7 107.58(11) . . ?
B9 B8 H8 122.0 . . ?
B9 B8 B12 59.87(9) . . ?
B12 B8 H8 122.3 . . ?
B4 B9 B5 60.34(9) . . ?
B4 B9 B8 60.30(9) . . ?
B4 B9 H9 121.4 . . ?
B4 B9 B10 108.38(11) . . ?
B4 B9 B12 108.25(11) . . ?
B5 B9 B8 108.68(11) . . ?
B5 B9 H9 121.5 . . ?
B5 B9 B10 59.98(10) . . ?
B5 B9 B12 107.99(11) . . ?
B8 B9 H9 121.2 . . ?
B8 B9 B10 108.50(11) . . ?
B10 B9 H9 121.6 . . ?
B12 B9 B8 60.20(9) . . ?
B12 B9 H9 121.8 . . ?
B12 B9 B10 59.94(9) . . ?
B5 B10 B9 59.75(9) . . ?
B5 B10 H10 121.6 . . ?
B5 B10 B11 108.02(11) . . ?
B5 B10 B12 107.80(12) . . ?
B6 B10 B5 60.48(9) . . ?
B6 B10 B9 108.01(11) . . ?
B6 B10 H10 121.5 . . ?
B6 B10 B11 60.01(9) . . ?
B6 B10 B12 107.70(11) . . ?
B9 B10 H10 122.0 . . ?
B9 B10 B11 107.28(12) . . ?
B11 B10 H10 122.1 . . ?
B12 B10 B9 59.93(9) . . ?
B12 B10 H10 122.1 . . ?
B12 B10 B11 59.34(9) . . ?
C2 B11 B6 59.78(8) . . ?
C2 B11 B7 58.67(8) . . ?
C2 B11 B10 104.66(10) . . ?
C2 B11 H11 124.5 . . ?
C2 B11 B12 104.57(11) . . ?
B6 B11 B7 108.82(10) . . ?
B6 B11 B10 58.85(9) . . ?
B6 B11 H11 121.5 . . ?
B7 B11 B10 108.35(11) . . ?
B7 B11 H11 121.0 . . ?
B10 B11 H11 122.7 . . ?
B12 B11 B6 107.37(11) . . ?
B12 B11 B7 60.14(9) . . ?
B12 B11 B10 60.08(9) . . ?
B12 B11 H11 122.6 . . ?
B7 B12 B8 60.17(9) . . ?
B7 B12 B9 108.13(11) . . ?
B7 B12 B10 108.64(11) . . ?
B7 B12 H12 121.5 . . ?
B8 B12 H12 121.6 . . ?
B9 B12 B8 59.92(9) . . ?
B9 B12 B10 60.13(9) . . ?
B9 B12 H12 121.7 . . ?
B10 B12 B8 108.43(11) . . ?
B10 B12 H12 121.2 . . ?
B11 B12 B7 60.02(9) . . ?
B11 B12 B8 108.33(11) . . ?
B11 B12 B9 108.42(11) . . ?
B11 B12 B10 60.58(9) . . ?
B11 B12 H12 121.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 5.85(14) . . . . ?
C1 C2 C3 C6 130.72(11) . . . . ?
C1 C2 B3 B4 34.22(10) . . . . ?
C1 C2 B3 B7 138.06(11) . . . . ?
C1 C2 B3 B8 97.24(11) . . . . ?
C1 C2 B6 B5 -34.23(10) . . . . ?
C1 C2 B6 B10 -97.11(11) . . . . ?
C1 C2 B6 B11 -137.82(11) . . . . ?
C1 C2 B7 B3 -38.79(10) . . . . ?
C1 C2 B7 B8 0.89(14) . . . . ?
C1 C2 B7 B11 103.57(11) . . . . ?
C1 C2 B7 B12 63.34(13) . . . . ?
C1 C2 B11 B6 39.10(10) . . . . ?
C1 C2 B11 B7 -103.25(11) . . . . ?
C1 C2 B11 B10 -0.44(14) . . . . ?
C1 C2 B11 B12 -62.75(13) . . . . ?
C1 B3 B4 B5 32.37(10) . . . . ?
C1 B3 B4 B8 133.16(11) . . . . ?
C1 B3 B4 B9 95.75(12) . . . . ?
C1 B3 B7 C2 34.99(9) . . . . ?
C1 B3 B7 B8 -98.91(11) . . . . ?
C1 B3 B7 B11 1.80(13) . . . . ?
C1 B3 B7 B12 -61.41(13) . . . . ?
C1 B3 B8 B4 -39.63(10) . . . . ?
C1 B3 B8 B7 97.96(11) . . . . ?
C1 B3 B8 B9 -2.38(14) . . . . ?
C1 B3 B8 B12 60.79(13) . . . . ?
C1 B4 B5 B6 32.52(10) . . . . ?
C1 B4 B5 B9 132.15(11) . . . . ?
C1 B4 B5 B10 94.85(11) . . . . ?
C1 B4 B8 B3 40.00(10) . . . . ?
C1 B4 B8 B7 2.16(14) . . . . ?
C1 B4 B8 B9 -98.03(12) . . . . ?
C1 B4 B8 B12 -60.64(13) . . . . ?
C1 B4 B9 B5 -40.52(10) . . . . ?
C1 B4 B9 B8 98.00(11) . . . . ?
C1 B4 B9 B10 -3.27(14) . . . . ?
C1 B4 B9 B12 60.23(14) . . . . ?
C1 B5 B6 C2 33.47(9) . . . . ?
C1 B5 B6 B10 132.65(11) . . . . ?
C1 B5 B6 B11 93.92(11) . . . . ?
C1 B5 B9 B4 40.25(10) . . . . ?
C1 B5 B9 B8 2.85(14) . . . . ?
C1 B5 B9 B10 -98.19(11) . . . . ?
C1 B5 B9 B12 -60.93(14) . . . . ?
C1 B5 B10 B6 -40.41(10) . . . . ?
C1 B5 B10 B9 97.46(12) . . . . ?
C1 B5 B10 B11 -2.44(15) . . . . ?
C1 B5 B10 B12 60.25(13) . . . . ?
C1 B6 B10 B5 40.07(10) . . . . ?
C1 B6 B10 B9 2.53(14) . . . . ?
C1 B6 B10 B11 -97.44(11) . . . . ?
C1 B6 B10 B12 -60.78(13) . . . . ?
C1 B6 B11 C2 -35.03(9) . . . . ?
C1 B6 B11 B7 -1.58(13) . . . . ?
C1 B6 B11 B10 98.94(11) . . . . ?
C1 B6 B11 B12 62.03(13) . . . . ?
C2 C1 C5 O1 -177.06(13) . . . . ?
C2 C1 C5 C4 0.99(14) . . . . ?
C2 C1 B3 B4 -139.99(11) . . . . ?
C2 C1 B3 B7 -35.79(9) . . . . ?
C2 C1 B3 B8 -98.96(11) . . . . ?
C2 C1 B4 B3 38.21(10) . . . . ?
C2 C1 B4 B5 -105.19(12) . . . . ?
C2 C1 B4 B8 -1.69(14) . . . . ?
C2 C1 B4 B9 -63.84(13) . . . . ?
C2 C1 B5 B4 105.39(11) . . . . ?
C2 C1 B5 B6 -38.07(10) . . . . ?
C2 C1 B5 B9 64.37(13) . . . . ?
C2 C1 B5 B10 2.28(14) . . . . ?
C2 C1 B6 B5 140.10(11) . . . . ?
C2 C1 B6 B10 98.77(11) . . . . ?
C2 C1 B6 B11 35.68(9) . . . . ?
C2 C3 C4 C5 -5.38(15) . . . . ?
C2 C3 C6 C7 175.76(11) . . . . ?
C2 B3 B4 C1 -33.59(9) . . . . ?
C2 B3 B4 B5 -1.21(14) . . . . ?
C2 B3 B4 B8 99.57(11) . . . . ?
C2 B3 B4 B9 62.16(13) . . . . ?
C2 B3 B7 B8 -133.90(11) . . . . ?
C2 B3 B7 B11 -33.19(10) . . . . ?
C2 B3 B7 B12 -96.40(11) . . . . ?
C2 B3 B8 B4 -98.19(11) . . . . ?
C2 B3 B8 B7 39.40(10) . . . . ?
C2 B3 B8 B9 -60.94(13) . . . . ?
C2 B3 B8 B12 2.23(14) . . . . ?
C2 B6 B10 B5 98.45(11) . . . . ?
C2 B6 B10 B9 60.90(13) . . . . ?
C2 B6 B10 B11 -39.06(10) . . . . ?
C2 B6 B10 B12 -2.40(14) . . . . ?
C2 B6 B11 B7 33.45(10) . . . . ?
C2 B6 B11 B10 133.97(11) . . . . ?
C2 B6 B11 B12 97.06(11) . . . . ?
C2 B7 B8 B3 -40.02(10) . . . . ?
C2 B7 B8 B4 -1.90(14) . . . . ?
C2 B7 B8 B9 60.87(13) . . . . ?
C2 B7 B8 B12 98.01(11) . . . . ?
C2 B7 B11 B6 -33.89(10) . . . . ?
C2 B7 B11 B10 -96.33(11) . . . . ?
C2 B7 B11 B12 -133.56(11) . . . . ?
C2 B7 B12 B8 -99.09(11) . . . . ?
C2 B7 B12 B9 -61.80(13) . . . . ?
C2 B7 B12 B10 1.93(14) . . . . ?
C2 B7 B12 B11 39.45(10) . . . . ?
C2 B11 B12 B7 -39.76(10) . . . . ?
C2 B11 B12 B8 -2.52(14) . . . . ?
C2 B11 B12 B9 60.98(14) . . . . ?
C2 B11 B12 B10 98.75(11) . . . . ?
C3 C2 B3 C1 98.37(12) . . . . ?
C3 C2 B3 B4 132.59(11) . . . . ?
C3 C2 B3 B7 -123.57(12) . . . . ?
C3 C2 B3 B8 -164.39(11) . . . . ?
C3 C2 B6 C1 -100.58(11) . . . . ?
C3 C2 B6 B5 -134.81(11) . . . . ?
C3 C2 B6 B10 162.31(11) . . . . ?
C3 C2 B6 B11 121.60(12) . . . . ?
C3 C2 B7 B3 100.86(15) . . . . ?
C3 C2 B7 B8 140.55(13) . . . . ?
C3 C2 B7 B11 -116.77(15) . . . . ?
C3 C2 B7 B12 -157.00(12) . . . . ?
C3 C2 B11 B6 -96.36(14) . . . . ?
C3 C2 B11 B7 121.29(14) . . . . ?
C3 C2 B11 B10 -135.90(13) . . . . ?
C3 C2 B11 B12 161.79(12) . . . . ?
C3 C4 C5 O1 -179.32(13) . . . . ?
C3 C4 C5 C1 2.73(16) . . . . ?
C3 C6 C7 C8 -174.62(13) . . . . ?
C4 C3 C6 C7 -63.86(15) . . . . ?
C5 C1 C2 C3 -4.36(13) . . . . ?
C5 C1 C2 B3 104.92(11) . . . . ?
C5 C1 C2 B6 -108.43(11) . . . . ?
C5 C1 C2 B7 144.04(11) . . . . ?
C5 C1 C2 B11 -147.98(11) . . . . ?
C5 C1 B3 C2 -97.09(11) . . . . ?
C5 C1 B3 B4 122.92(12) . . . . ?
C5 C1 B3 B7 -132.88(11) . . . . ?
C5 C1 B3 B8 163.95(10) . . . . ?
C5 C1 B4 B3 -95.37(14) . . . . ?
C5 C1 B4 B5 121.23(14) . . . . ?
C5 C1 B4 B8 -135.27(13) . . . . ?
C5 C1 B4 B9 162.58(12) . . . . ?
C5 C1 B5 B4 -118.13(15) . . . . ?
C5 C1 B5 B6 98.41(15) . . . . ?
C5 C1 B5 B9 -159.15(13) . . . . ?
C5 C1 B5 B10 138.76(13) . . . . ?
C5 C1 B6 C2 95.60(11) . . . . ?
C5 C1 B6 B5 -124.30(12) . . . . ?
C5 C1 B6 B10 -165.64(11) . . . . ?
C5 C1 B6 B11 131.28(11) . . . . ?
C6 C3 C4 C5 -130.53(12) . . . . ?
C6 C7 C8 C9 -62.0(2) . . . . ?
B3 C1 C2 C3 -109.28(11) . . . . ?
B3 C1 C2 B6 146.65(11) . . . . ?
B3 C1 C2 B7 39.12(10) . . . . ?
B3 C1 C2 B11 107.10(11) . . . . ?
B3 C1 C5 O1 -111.61(14) . . . . ?
B3 C1 C5 C4 66.44(13) . . . . ?
B3 C1 B4 B5 -143.40(11) . . . . ?
B3 C1 B4 B8 -39.90(10) . . . . ?
B3 C1 B4 B9 -102.05(11) . . . . ?
B3 C1 B5 B4 36.28(11) . . . . ?
B3 C1 B5 B6 -107.18(12) . . . . ?
B3 C1 B5 B9 -4.74(15) . . . . ?
B3 C1 B5 B10 -66.83(14) . . . . ?
B3 C1 B6 C2 -32.72(10) . . . . ?
B3 C1 B6 B5 107.39(12) . . . . ?
B3 C1 B6 B10 66.05(13) . . . . ?
B3 C1 B6 B11 2.97(14) . . . . ?
B3 C2 C3 C4 -60.57(14) . . . . ?
B3 C2 C3 C6 64.29(14) . . . . ?
B3 C2 B6 C1 32.00(10) . . . . ?
B3 C2 B6 B5 -2.23(14) . . . . ?
B3 C2 B6 B10 -65.11(13) . . . . ?
B3 C2 B6 B11 -105.82(12) . . . . ?
B3 C2 B7 B8 39.68(10) . . . . ?
B3 C2 B7 B11 142.37(11) . . . . ?
B3 C2 B7 B12 102.14(11) . . . . ?
B3 C2 B11 B6 106.05(11) . . . . ?
B3 C2 B11 B7 -36.30(10) . . . . ?
B3 C2 B11 B10 66.51(13) . . . . ?
B3 C2 B11 B12 4.20(14) . . . . ?
B3 B4 B5 C1 -32.58(10) . . . . ?
B3 B4 B5 B6 -0.06(15) . . . . ?
B3 B4 B5 B9 99.57(12) . . . . ?
B3 B4 B5 B10 62.28(14) . . . . ?
B3 B4 B8 B7 -37.84(10) . . . . ?
B3 B4 B8 B9 -138.03(11) . . . . ?
B3 B4 B8 B12 -100.63(11) . . . . ?
B3 B4 B9 B5 -101.77(11) . . . . ?
B3 B4 B9 B8 36.75(10) . . . . ?
B3 B4 B9 B10 -64.52(14) . . . . ?
B3 B4 B9 B12 -1.02(15) . . . . ?
B3 B7 B8 B4 38.12(11) . . . . ?
B3 B7 B8 B9 100.89(12) . . . . ?
B3 B7 B8 B12 138.03(11) . . . . ?
B3 B7 B11 C2 33.75(10) . . . . ?
B3 B7 B11 B6 -0.14(14) . . . . ?
B3 B7 B11 B10 -62.58(13) . . . . ?
B3 B7 B11 B12 -99.80(12) . . . . ?
B3 B7 B12 B8 -36.92(10) . . . . ?
B3 B7 B12 B9 0.37(15) . . . . ?
B3 B7 B12 B10 64.10(14) . . . . ?
B3 B7 B12 B11 101.62(11) . . . . ?
B3 B8 B9 B4 -37.72(10) . . . . ?
B3 B8 B9 B5 -0.30(15) . . . . ?
B3 B8 B9 B10 63.35(14) . . . . ?
B3 B8 B9 B12 100.19(12) . . . . ?
B3 B8 B12 B7 37.33(10) . . . . ?
B3 B8 B12 B9 -100.95(12) . . . . ?
B3 B8 B12 B10 -64.05(13) . . . . ?
B3 B8 B12 B11 0.16(15) . . . . ?
B4 C1 C2 C3 -147.87(11) . . . . ?
B4 C1 C2 B3 -38.59(11) . . . . ?
B4 C1 C2 B6 108.06(12) . . . . ?
B4 C1 C2 B7 0.53(15) . . . . ?
B4 C1 C2 B11 68.51(14) . . . . ?
B4 C1 C5 O1 -40.7(2) . . . . ?
B4 C1 C5 C4 137.35(13) . . . . ?
B4 C1 B3 C2 139.99(11) . . . . ?
B4 C1 B3 B7 104.20(11) . . . . ?
B4 C1 B3 B8 41.03(10) . . . . ?
B4 C1 B5 B6 -143.46(11) . . . . ?
B4 C1 B5 B9 -41.02(10) . . . . ?
B4 C1 B5 B10 -103.11(12) . . . . ?
B4 C1 B6 C2 -103.83(12) . . . . ?
B4 C1 B6 B5 36.27(11) . . . . ?
B4 C1 B6 B10 -5.07(14) . . . . ?
B4 C1 B6 B11 -68.15(13) . . . . ?
B4 B3 B7 C2 95.39(11) . . . . ?
B4 B3 B7 B8 -38.51(11) . . . . ?
B4 B3 B7 B11 62.20(13) . . . . ?
B4 B3 B7 B12 -1.01(14) . . . . ?
B4 B3 B8 B7 137.59(11) . . . . ?
B4 B3 B8 B9 37.25(11) . . . . ?
B4 B3 B8 B12 100.41(12) . . . . ?
B4 B5 B6 C1 -32.17(10) . . . . ?
B4 B5 B6 C2 1.31(14) . . . . ?
B4 B5 B6 B10 100.49(12) . . . . ?
B4 B5 B6 B11 61.75(14) . . . . ?
B4 B5 B9 B8 -37.40(11) . . . . ?
B4 B5 B9 B10 -138.44(11) . . . . ?
B4 B5 B9 B12 -101.18(12) . . . . ?
B4 B5 B10 B6 -100.86(12) . . . . ?
B4 B5 B10 B9 37.01(11) . . . . ?
B4 B5 B10 B11 -62.89(14) . . . . ?
B4 B5 B10 B12 -0.20(14) . . . . ?
B4 B8 B9 B5 37.42(10) . . . . ?
B4 B8 B9 B10 101.07(12) . . . . ?
B4 B8 B9 B12 137.91(11) . . . . ?
B4 B8 B12 B7 101.08(11) . . . . ?
B4 B8 B12 B9 -37.21(10) . . . . ?
B4 B8 B12 B10 -0.30(14) . . . . ?
B4 B8 B12 B11 63.91(14) . . . . ?
B4 B9 B10 B5 -37.41(11) . . . . ?
B4 B9 B10 B6 0.45(15) . . . . ?
B4 B9 B10 B11 63.76(14) . . . . ?
B4 B9 B10 B12 100.89(12) . . . . ?
B4 B9 B12 B7 0.41(15) . . . . ?
B4 B9 B12 B8 37.81(11) . . . . ?
B4 B9 B12 B10 -101.12(12) . . . . ?
B4 B9 B12 B11 -63.15(15) . . . . ?
B5 C1 C2 C3 142.40(11) . . . . ?
B5 C1 C2 B3 -108.32(12) . . . . ?
B5 C1 C2 B6 38.33(11) . . . . ?
B5 C1 C2 B7 -69.20(13) . . . . ?
B5 C1 C2 B11 -1.22(14) . . . . ?
B5 C1 C5 O1 44.0(2) . . . . ?
B5 C1 C5 C4 -137.97(14) . . . . ?
B5 C1 B3 C2 103.59(12) . . . . ?
B5 C1 B3 B4 -36.40(11) . . . . ?
B5 C1 B3 B7 67.80(13) . . . . ?
B5 C1 B3 B8 4.63(14) . . . . ?
B5 C1 B4 B3 143.40(11) . . . . ?
B5 C1 B4 B8 103.50(12) . . . . ?
B5 C1 B4 B9 41.35(10) . . . . ?
B5 C1 B6 C2 -140.10(11) . . . . ?
B5 C1 B6 B10 -41.33(10) . . . . ?
B5 C1 B6 B11 -104.42(11) . . . . ?
B5 B4 B8 B3 100.81(12) . . . . ?
B5 B4 B8 B7 62.98(14) . . . . ?
B5 B4 B8 B9 -37.22(11) . . . . ?
B5 B4 B8 B12 0.18(14) . . . . ?
B5 B4 B9 B8 138.52(11) . . . . ?
B5 B4 B9 B10 37.25(11) . . . . ?
B5 B4 B9 B12 100.74(12) . . . . ?
B5 B6 B10 B9 -37.54(11) . . . . ?
B5 B6 B10 B11 -137.51(12) . . . . ?
B5 B6 B10 B12 -100.84(12) . . . . ?
B5 B6 B11 C2 -95.47(11) . . . . ?
B5 B6 B11 B7 -62.02(14) . . . . ?
B5 B6 B11 B10 38.50(11) . . . . ?
B5 B6 B11 B12 1.59(15) . . . . ?
B5 B9 B10 B6 37.86(11) . . . . ?
B5 B9 B10 B11 101.17(12) . . . . ?
B5 B9 B10 B12 138.30(11) . . . . ?
B5 B9 B12 B7 64.26(15) . . . . ?
B5 B9 B12 B8 101.66(12) . . . . ?
B5 B9 B12 B10 -37.27(11) . . . . ?
B5 B9 B12 B11 0.69(16) . . . . ?
B5 B10 B11 C2 1.82(15) . . . . ?
B5 B10 B11 B6 -38.18(11) . . . . ?
B5 B10 B11 B7 63.17(14) . . . . ?
B5 B10 B11 B12 100.42(13) . . . . ?
B5 B10 B12 B7 -63.53(14) . . . . ?
B5 B10 B12 B8 0.31(14) . . . . ?
B5 B10 B12 B9 37.13(10) . . . . ?
B5 B10 B12 B11 -100.80(12) . . . . ?
B6 C1 C2 C3 104.07(11) . . . . ?
B6 C1 C2 B3 -146.65(11) . . . . ?
B6 C1 C2 B7 -107.53(11) . . . . ?
B6 C1 C2 B11 -39.55(10) . . . . ?
B6 C1 C5 O1 117.10(14) . . . . ?
B6 C1 C5 C4 -64.86(14) . . . . ?
B6 C1 B3 C2 32.73(10) . . . . ?
B6 C1 B3 B4 -107.27(12) . . . . ?
B6 C1 B3 B7 -3.07(14) . . . . ?
B6 C1 B3 B8 -66.23(13) . . . . ?
B6 C1 B4 B3 107.35(12) . . . . ?
B6 C1 B4 B5 -36.05(11) . . . . ?
B6 C1 B4 B8 67.45(14) . . . . ?
B6 C1 B4 B9 5.30(15) . . . . ?
B6 C1 B5 B4 143.46(11) . . . . ?
B6 C1 B5 B9 102.44(12) . . . . ?
B6 C1 B5 B10 40.36(10) . . . . ?
B6 C2 C3 C4 71.54(13) . . . . ?
B6 C2 C3 C6 -163.59(11) . . . . ?
B6 C2 B3 C1 -32.03(10) . . . . ?
B6 C2 B3 B4 2.19(14) . . . . ?
B6 C2 B3 B7 106.03(12) . . . . ?
B6 C2 B3 B8 65.22(13) . . . . ?
B6 C2 B7 B3 -105.83(11) . . . . ?
B6 C2 B7 B8 -66.14(13) . . . . ?
B6 C2 B7 B11 36.54(10) . . . . ?
B6 C2 B7 B12 -3.69(14) . . . . ?
B6 C2 B11 B7 -142.35(11) . . . . ?
B6 C2 B11 B10 -39.54(10) . . . . ?
B6 C2 B11 B12 -101.86(11) . . . . ?
B6 B5 B9 B4 101.47(12) . . . . ?
B6 B5 B9 B8 64.07(14) . . . . ?
B6 B5 B9 B10 -36.97(11) . . . . ?
B6 B5 B9 B12 0.29(15) . . . . ?
B6 B5 B10 B9 137.87(12) . . . . ?
B6 B5 B10 B11 37.97(11) . . . . ?
B6 B5 B10 B12 100.66(12) . . . . ?
B6 B10 B11 C2 40.00(10) . . . . ?
B6 B10 B11 B7 101.35(11) . . . . ?
B6 B10 B11 B12 138.60(12) . . . . ?
B6 B10 B12 B7 0.32(15) . . . . ?
B6 B10 B12 B8 64.15(14) . . . . ?
B6 B10 B12 B9 100.97(12) . . . . ?
B6 B10 B12 B11 -36.96(10) . . . . ?
B6 B11 B12 B7 -102.14(11) . . . . ?
B6 B11 B12 B8 -64.91(14) . . . . ?
B6 B11 B12 B9 -1.40(15) . . . . ?
B6 B11 B12 B10 36.37(11) . . . . ?
B7 C2 C3 C4 -134.37(14) . . . . ?
B7 C2 C3 C6 -9.51(19) . . . . ?
B7 C2 B3 C1 -138.06(11) . . . . ?
B7 C2 B3 B4 -103.84(11) . . . . ?
B7 C2 B3 B8 -40.81(10) . . . . ?
B7 C2 B6 C1 101.04(11) . . . . ?
B7 C2 B6 B5 66.81(13) . . . . ?
B7 C2 B6 B10 3.93(14) . . . . ?
B7 C2 B6 B11 -36.78(11) . . . . ?
B7 C2 B11 B6 142.35(11) . . . . ?
B7 C2 B11 B10 102.81(11) . . . . ?
B7 C2 B11 B12 40.50(10) . . . . ?
B7 B3 B4 C1 -94.48(11) . . . . ?
B7 B3 B4 B5 -62.11(14) . . . . ?
B7 B3 B4 B8 38.68(11) . . . . ?
B7 B3 B4 B9 1.27(15) . . . . ?
B7 B3 B8 B4 -137.59(11) . . . . ?
B7 B3 B8 B9 -100.34(12) . . . . ?
B7 B3 B8 B12 -37.17(10) . . . . ?
B7 B8 B9 B4 -100.92(12) . . . . ?
B7 B8 B9 B5 -63.50(14) . . . . ?
B7 B8 B9 B10 0.14(15) . . . . ?
B7 B8 B9 B12 36.98(10) . . . . ?
B7 B8 B12 B9 -138.29(11) . . . . ?
B7 B8 B12 B10 -101.38(12) . . . . ?
B7 B8 B12 B11 -37.17(10) . . . . ?
B7 B11 B12 B8 37.23(10) . . . . ?
B7 B11 B12 B9 100.74(12) . . . . ?
B7 B11 B12 B10 138.51(11) . . . . ?
B8 B3 B4 C1 -133.16(11) . . . . ?
B8 B3 B4 B5 -100.78(12) . . . . ?
B8 B3 B4 B9 -37.41(11) . . . . ?
B8 B3 B7 C2 133.90(11) . . . . ?
B8 B3 B7 B11 100.71(12) . . . . ?
B8 B3 B7 B12 37.50(11) . . . . ?
B8 B4 B5 C1 -94.84(11) . . . . ?
B8 B4 B5 B6 -62.33(14) . . . . ?
B8 B4 B5 B9 37.31(10) . . . . ?
B8 B4 B5 B10 0.01(14) . . . . ?
B8 B4 B9 B5 -138.52(11) . . . . ?
B8 B4 B9 B10 -101.26(12) . . . . ?
B8 B4 B9 B12 -37.77(11) . . . . ?
B8 B7 B11 C2 96.28(11) . . . . ?
B8 B7 B11 B6 62.39(13) . . . . ?
B8 B7 B11 B10 -0.05(14) . . . . ?
B8 B7 B11 B12 -37.28(10) . . . . ?
B8 B7 B12 B9 37.29(11) . . . . ?
B8 B7 B12 B10 101.02(12) . . . . ?
B8 B7 B12 B11 138.54(11) . . . . ?
B8 B9 B10 B5 -101.34(12) . . . . ?
B8 B9 B10 B6 -63.48(14) . . . . ?
B8 B9 B10 B11 -0.18(15) . . . . ?
B8 B9 B10 B12 36.95(11) . . . . ?
B8 B9 B12 B7 -37.40(11) . . . . ?
B8 B9 B12 B10 -138.93(11) . . . . ?
B8 B9 B12 B11 -100.96(12) . . . . ?
B9 B4 B5 C1 -132.15(11) . . . . ?
B9 B4 B5 B6 -99.63(12) . . . . ?
B9 B4 B5 B10 -37.30(11) . . . . ?
B9 B4 B8 B3 138.03(11) . . . . ?
B9 B4 B8 B7 100.19(12) . . . . ?
B9 B4 B8 B12 37.40(10) . . . . ?
B9 B5 B6 C1 -95.08(12) . . . . ?
B9 B5 B6 C2 -61.60(13) . . . . ?
B9 B5 B6 B10 37.57(11) . . . . ?
B9 B5 B6 B11 -1.16(15) . . . . ?
B9 B5 B10 B6 -137.87(12) . . . . ?
B9 B5 B10 B11 -99.90(12) . . . . ?
B9 B5 B10 B12 -37.21(10) . . . . ?
B9 B8 B12 B7 138.29(11) . . . . ?
B9 B8 B12 B10 36.91(11) . . . . ?
B9 B8 B12 B11 101.12(12) . . . . ?
B9 B10 B11 C2 -61.20(13) . . . . ?
B9 B10 B11 B6 -101.21(12) . . . . ?
B9 B10 B11 B7 0.14(14) . . . . ?
B9 B10 B11 B12 37.40(11) . . . . ?
B9 B10 B12 B7 -100.65(12) . . . . ?
B9 B10 B12 B8 -36.82(11) . . . . ?
B9 B10 B12 B11 -137.93(12) . . . . ?
B10 B5 B6 C1 -132.65(11) . . . . ?
B10 B5 B6 C2 -99.18(11) . . . . ?
B10 B5 B6 B11 -38.74(11) . . . . ?
B10 B5 B9 B4 138.44(11) . . . . ?
B10 B5 B9 B8 101.04(12) . . . . ?
B10 B5 B9 B12 37.25(11) . . . . ?
B10 B6 B11 C2 -133.97(11) . . . . ?
B10 B6 B11 B7 -100.52(12) . . . . ?
B10 B6 B11 B12 -36.91(11) . . . . ?
B10 B9 B12 B7 101.53(12) . . . . ?
B10 B9 B12 B8 138.93(11) . . . . ?
B10 B9 B12 B11 37.96(11) . . . . ?
B10 B11 B12 B7 -138.51(11) . . . . ?
B10 B11 B12 B8 -101.28(12) . . . . ?
B10 B11 B12 B9 -37.77(11) . . . . ?
B11 C2 C3 C4 142.04(13) . . . . ?
B11 C2 C3 C6 -93.09(15) . . . . ?
B11 C2 B3 C1 -101.38(11) . . . . ?
B11 C2 B3 B4 -67.16(13) . . . . ?
B11 C2 B3 B7 36.67(11) . . . . ?
B11 C2 B3 B8 -4.14(14) . . . . ?
B11 C2 B6 C1 137.82(11) . . . . ?
B11 C2 B6 B5 103.59(12) . . . . ?
B11 C2 B6 B10 40.71(10) . . . . ?
B11 C2 B7 B3 -142.37(11) . . . . ?
B11 C2 B7 B8 -102.68(11) . . . . ?
B11 C2 B7 B12 -40.23(10) . . . . ?
B11 B6 B10 B5 137.51(12) . . . . ?
B11 B6 B10 B9 99.96(12) . . . . ?
B11 B6 B10 B12 36.66(11) . . . . ?
B11 B7 B8 B3 -100.95(11) . . . . ?
B11 B7 B8 B4 -62.83(14) . . . . ?
B11 B7 B8 B9 -0.06(14) . . . . ?
B11 B7 B8 B12 37.08(10) . . . . ?
B11 B7 B12 B8 -138.54(11) . . . . ?
B11 B7 B12 B9 -101.25(12) . . . . ?
B11 B7 B12 B10 -37.52(11) . . . . ?
B11 B10 B12 B7 37.27(10) . . . . ?
B11 B10 B12 B8 101.11(11) . . . . ?
B11 B10 B12 B9 137.93(12) . . . . ?
B12 B7 B8 B3 -138.03(11) . . . . ?
B12 B7 B8 B4 -99.91(12) . . . . ?
B12 B7 B8 B9 -37.14(11) . . . . ?
B12 B7 B11 C2 133.56(11) . . . . ?
B12 B7 B11 B6 99.67(12) . . . . ?
B12 B7 B11 B10 37.23(10) . . . . ?
B12 B8 B9 B4 -137.91(11) . . . . ?
B12 B8 B9 B5 -100.49(12) . . . . ?
B12 B8 B9 B10 -36.84(11) . . . . ?
B12 B9 B10 B5 -138.30(11) . . . . ?
B12 B9 B10 B6 -100.43(12) . . . . ?
B12 B9 B10 B11 -37.13(10) . . . . ?
B12 B10 B11 C2 -98.60(12) . . . . ?
B12 B10 B11 B6 -138.60(12) . . . . ?
B12 B10 B11 B7 -37.25(10) . . . . ?

_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_7
_database_code_depnum_ccdc_archive 'CCDC 1811508'
_audit_update_record             
;
2017-12-15 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_audit_creation_date             2015-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H36 B10 N2 O2 Zr'
_chemical_formula_sum            'C21 H36 B10 N2 O2 Zr'
_chemical_formula_weight         547.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7113(18)
_cell_length_b                   10.502(2)
_cell_length_c                   13.566(3)
_cell_angle_alpha                79.777(4)
_cell_angle_beta                 72.418(3)
_cell_angle_gamma                88.988(3)
_cell_volume                     1297.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0614 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.7555.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.754
_diffrn_reflns_theta_min         1.972
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5984
_reflns_number_total             7937
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      0.851
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1440
_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 Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C)
2.e Boron cage BH refined with riding coordinates:
 B3(H3A), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9A), B10(H10), B11(H11),
 B12(H12A)
;
_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
Zr1 Zr -0.04139(3) 0.27940(2) 0.77950(2) 0.01740(9) Uani 1 1 d . . . . .
O1 O 0.5039(3) 0.3793(2) 0.7981(2) 0.0425(6) Uani 1 1 d . . . . .
O2 O 0.2846(2) 0.4624(2) 0.81877(19) 0.0306(5) Uani 1 1 d . . . . .
N1 N 0.1174(3) 0.1399(2) 0.7751(2) 0.0224(5) Uani 1 1 d . . . . .
N2 N 0.1847(3) 0.2404(2) 0.7868(2) 0.0223(5) Uani 1 1 d . . . . .
C1 C -0.1599(3) 0.0742(3) 0.7735(2) 0.0196(5) Uani 1 1 d . . . . .
C2 C -0.0569(3) -0.0571(3) 0.7351(2) 0.0202(5) Uani 1 1 d . . . . .
C3 C 0.1106(3) -0.0425(3) 0.6903(3) 0.0297(7) Uani 1 1 d . . . . .
H3 H 0.1323 0.0195 0.6219 0.036 Uiso 1 1 calc R . . . .
C4 C 0.1815(3) 0.0173(3) 0.7591(3) 0.0297(7) Uani 1 1 d . . . . .
H4A H 0.1659 -0.0413 0.8275 0.036 Uiso 1 1 calc R . . . .
H4B H 0.2868 0.0303 0.7240 0.036 Uiso 1 1 calc R . . . .
C5 C 0.1785(4) -0.1683(3) 0.6646(3) 0.0372(8) Uani 1 1 d . . . . .
H5A H 0.1250 -0.2061 0.6244 0.045 Uiso 1 1 calc R . . . .
H5B H 0.1667 -0.2298 0.7312 0.045 Uiso 1 1 calc R . . . .
C6 C 0.3392(4) -0.1558(4) 0.6013(3) 0.0408(9) Uani 1 1 d . . . . .
H6A H 0.3566 -0.0801 0.5435 0.049 Uiso 1 1 calc R . . . .
H6B H 0.3974 -0.1420 0.6474 0.049 Uiso 1 1 calc R . . . .
C7 C 0.3849(5) -0.2777(4) 0.5563(4) 0.0499(10) Uani 1 1 d . . . . .
H7A H 0.3541 -0.3536 0.6139 0.060 Uiso 1 1 calc R . . . .
H7B H 0.3335 -0.2849 0.5046 0.060 Uiso 1 1 calc R . . . .
C8 C 0.5423(6) -0.2828(6) 0.5045(5) 0.0755(16) Uani 1 1 d . . . . .
H8A H 0.5762 -0.2035 0.4525 0.113 Uiso 1 1 calc GR . . . .
H8B H 0.5614 -0.3579 0.4692 0.113 Uiso 1 1 calc GR . . . .
H8C H 0.5934 -0.2904 0.5574 0.113 Uiso 1 1 calc GR . . . .
C9 C 0.3149(3) 0.2469(3) 0.7934(3) 0.0268(6) Uani 1 1 d . . . . .
H9 H 0.3702 0.1713 0.7920 0.032 Uiso 1 1 calc R . . . .
C10 C 0.3780(3) 0.3670(3) 0.8028(3) 0.0276(6) Uani 1 1 d . . . . .
C11 C 0.3454(4) 0.5794(3) 0.8344(3) 0.0379(8) Uani 1 1 d . . . . .
H11A H 0.4181 0.6193 0.7690 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.3909 0.5579 0.8903 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.2685 0.6401 0.8543 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.1116(4) 0.4268(3) 0.6176(2) 0.0288(6) Uani 1 1 d . . . . .
H12 H 0.2104 0.4425 0.6108 0.035 Uiso 1 1 calc R . . . .
C13 C -0.0045(4) 0.4989(3) 0.6657(2) 0.0300(7) Uani 1 1 d . . . . .
H13 H 0.0021 0.5709 0.6979 0.036 Uiso 1 1 calc R . . . .
C14 C -0.1320(4) 0.4465(3) 0.6580(3) 0.0311(7) Uani 1 1 d . . . . .
H14 H -0.2267 0.4770 0.6831 0.037 Uiso 1 1 calc R . . . .
C15 C -0.0933(4) 0.3400(3) 0.6059(2) 0.0285(6) Uani 1 1 d . . . . .
H15 H -0.1580 0.2858 0.5901 0.034 Uiso 1 1 calc R . . . .
C16 C 0.0572(4) 0.3278(3) 0.5815(2) 0.0276(6) Uani 1 1 d . . . . .
H16 H 0.1119 0.2640 0.5468 0.033 Uiso 1 1 calc R . . . .
C17 C -0.0678(3) 0.4184(3) 0.9172(2) 0.0235(6) Uani 1 1 d . . . . .
H17 H 0.0007 0.4885 0.9007 0.028 Uiso 1 1 calc R . . . .
C18 C -0.2023(3) 0.4232(3) 0.8970(2) 0.0250(6) Uani 1 1 d . . . . .
H18 H -0.2422 0.4981 0.8674 0.030 Uiso 1 1 calc R . . . .
C19 C -0.2667(3) 0.2980(3) 0.9281(2) 0.0250(6) Uani 1 1 d . . . . .
H19 H -0.3558 0.2727 0.9205 0.030 Uiso 1 1 calc R . . . .
C20 C -0.1755(3) 0.2158(3) 0.9728(2) 0.0261(6) Uani 1 1 d . . . . .
H20 H -0.1937 0.1263 1.0018 0.031 Uiso 1 1 calc R . . . .
C21 C -0.0532(3) 0.2905(3) 0.9665(2) 0.0253(6) Uani 1 1 d . . . . .
H21 H 0.0254 0.2603 0.9911 0.030 Uiso 1 1 calc R . . . .
B3 B -0.1481(4) -0.0603(3) 0.8642(3) 0.0228(6) Uani 1 1 d . . . . .
H3A H -0.0926 -0.0537 0.9245 0.027 Uiso 1 1 calc R . . . .
B4 B -0.3158(4) 0.0093(3) 0.8690(3) 0.0256(7) Uani 1 1 d . . . . .
H4 H -0.3752 0.0602 0.9344 0.031 Uiso 1 1 calc R . . . .
B5 B -0.3151(4) 0.0644(3) 0.7393(3) 0.0267(7) Uani 1 1 d . . . . .
H5 H -0.3733 0.1526 0.7172 0.032 Uiso 1 1 calc R . . . .
B6 B -0.1477(4) 0.0252(3) 0.6562(3) 0.0246(7) Uani 1 1 d . . . . .
H6 H -0.0915 0.0879 0.5789 0.030 Uiso 1 1 calc R . . . .
B7 B -0.1405(4) -0.2009(3) 0.8057(3) 0.0249(7) Uani 1 1 d . . . . .
H7 H -0.0817 -0.2885 0.8284 0.030 Uiso 1 1 calc R . . . .
B8 B -0.3056(4) -0.1613(3) 0.8902(3) 0.0262(7) Uani 1 1 d . . . . .
H8 H -0.3566 -0.2228 0.9691 0.031 Uiso 1 1 calc R . . . .
B9 B -0.4095(4) -0.0831(3) 0.8105(3) 0.0291(7) Uani 1 1 d . . . . .
H9A H -0.5304 -0.0932 0.8360 0.035 Uiso 1 1 calc R . . . .
B10 B -0.3055(4) -0.0721(4) 0.6773(3) 0.0300(7) Uani 1 1 d . . . . .
H10 H -0.3566 -0.0738 0.6137 0.036 Uiso 1 1 calc R . . . .
B11 B -0.1411(4) -0.1467(3) 0.6749(3) 0.0270(7) Uani 1 1 d . . . . .
H11 H -0.0829 -0.1985 0.6097 0.032 Uiso 1 1 calc R . . . .
B12 B -0.3012(4) -0.2132(3) 0.7714(3) 0.0276(7) Uani 1 1 d . . . . .
H12A H -0.3499 -0.3089 0.7710 0.033 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
Zr1 N1 2.103(2) . ?
Zr1 N2 2.255(3) . ?
Zr1 C1 2.487(3) . ?
Zr1 C12 2.516(3) . ?
Zr1 C13 2.502(3) . ?
Zr1 C14 2.523(3) . ?
Zr1 C15 2.526(3) . ?
Zr1 C16 2.524(3) . ?
Zr1 C17 2.521(3) . ?
Zr1 C19 2.519(3) . ?
Zr1 C20 2.522(3) . ?
Zr1 C21 2.529(3) . ?
O1 C10 1.212(4) . ?
O2 C10 1.342(4) . ?
O2 C11 1.448(4) . ?
N1 N2 1.309(3) . ?
N1 C4 1.443(4) . ?
N2 C9 1.297(4) . ?
C1 C2 1.750(4) . ?
C1 B3 1.728(4) . ?
C1 B4 1.724(4) . ?
C1 B5 1.715(4) . ?
C1 B6 1.728(4) . ?
C2 C3 1.555(4) . ?
C2 B3 1.702(4) . ?
C2 B6 1.698(5) . ?
C2 B7 1.708(4) . ?
C2 B11 1.710(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.533(4) . ?
C3 C5 1.515(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.532(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.517(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.481(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.454(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.404(5) . ?
C12 C16 1.399(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.413(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.412(4) . ?
C17 C21 1.416(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.416(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(4) . ?
C21 H21 0.9500 . ?
B3 H3A 1.1200 . ?
B3 B4 1.762(5) . ?
B3 B7 1.786(5) . ?
B3 B8 1.784(5) . ?
B4 H4 1.1200 . ?
B4 B5 1.750(5) . ?
B4 B8 1.770(5) . ?
B4 B9 1.772(5) . ?
B5 H5 1.1200 . ?
B5 B6 1.765(5) . ?
B5 B9 1.776(5) . ?
B5 B10 1.774(5) . ?
B6 H6 1.1200 . ?
B6 B10 1.778(5) . ?
B6 B11 1.781(5) . ?
B7 H7 1.1200 . ?
B7 B8 1.758(5) . ?
B7 B11 1.767(5) . ?
B7 B12 1.771(5) . ?
B8 H8 1.1200 . ?
B8 B9 1.782(5) . ?
B8 B12 1.780(5) . ?
B9 H9A 1.1200 . ?
B9 B10 1.769(6) . ?
B9 B12 1.768(5) . ?
B10 H10 1.1200 . ?
B10 B11 1.760(5) . ?
B10 B12 1.785(5) . ?
B11 H11 1.1200 . ?
B11 B12 1.761(5) . ?
B12 H12A 1.1200 . ?

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
N1 Zr1 N2 34.73(8) . . ?
N1 Zr1 C1 74.66(9) . . ?
N1 Zr1 C12 93.65(11) . . ?
N1 Zr1 C13 125.14(11) . . ?
N1 Zr1 C14 140.62(11) . . ?
N1 Zr1 C15 112.39(11) . . ?
N1 Zr1 C16 86.72(10) . . ?
N1 Zr1 C17 114.80(10) . . ?
N1 Zr1 C19 128.04(10) . . ?
N1 Zr1 C20 96.50(10) . . ?
N1 Zr1 C21 89.66(10) . . ?
N2 Zr1 C1 109.27(9) . . ?
N2 Zr1 C12 77.43(10) . . ?
N2 Zr1 C13 101.09(10) . . ?
N2 Zr1 C14 130.69(10) . . ?
N2 Zr1 C15 121.42(10) . . ?
N2 Zr1 C16 89.10(10) . . ?
N2 Zr1 C17 87.92(9) . . ?
N2 Zr1 C19 128.43(10) . . ?
N2 Zr1 C20 98.54(10) . . ?
N2 Zr1 C21 75.21(9) . . ?
C1 Zr1 C12 123.05(10) . . ?
C1 Zr1 C13 132.84(10) . . ?
C1 Zr1 C14 103.24(10) . . ?
C1 Zr1 C15 79.64(10) . . ?
C1 Zr1 C16 90.88(9) . . ?
C1 Zr1 C17 134.63(9) . . ?
C1 Zr1 C19 84.57(9) . . ?
C1 Zr1 C20 81.61(9) . . ?
C1 Zr1 C21 110.24(9) . . ?
C12 Zr1 C14 53.70(11) . . ?
C12 Zr1 C15 53.36(11) . . ?
C12 Zr1 C16 32.23(10) . . ?
C12 Zr1 C17 101.27(10) . . ?
C12 Zr1 C19 136.48(11) . . ?
C12 Zr1 C20 155.14(10) . . ?
C12 Zr1 C21 125.52(10) . . ?
C13 Zr1 C12 32.50(11) . . ?
C13 Zr1 C14 32.42(11) . . ?
C13 Zr1 C15 53.60(10) . . ?
C13 Zr1 C16 53.78(10) . . ?
C13 Zr1 C17 80.19(10) . . ?
C13 Zr1 C19 104.00(11) . . ?
C13 Zr1 C20 128.92(10) . . ?
C13 Zr1 C21 111.91(10) . . ?
C14 Zr1 C15 32.50(10) . . ?
C14 Zr1 C16 53.90(11) . . ?
C14 Zr1 C21 125.93(10) . . ?
C15 Zr1 C21 157.79(11) . . ?
C16 Zr1 C15 32.35(11) . . ?
C16 Zr1 C21 156.79(11) . . ?
C17 Zr1 C14 94.84(11) . . ?
C17 Zr1 C15 127.30(10) . . ?
C17 Zr1 C16 132.25(10) . . ?
C17 Zr1 C20 53.90(10) . . ?
C17 Zr1 C21 32.57(9) . . ?
C19 Zr1 C14 90.02(11) . . ?
C19 Zr1 C15 109.75(11) . . ?
C19 Zr1 C16 141.54(11) . . ?
C19 Zr1 C17 53.81(10) . . ?
C19 Zr1 C20 32.63(10) . . ?
C19 Zr1 C21 53.76(10) . . ?
C20 Zr1 C14 122.43(11) . . ?
C20 Zr1 C15 139.55(11) . . ?
C20 Zr1 C16 170.69(10) . . ?
C20 Zr1 C21 32.36(10) . . ?
C10 O2 C11 114.2(2) . . ?
N2 N1 Zr1 78.99(16) . . ?
N2 N1 C4 124.9(2) . . ?
C4 N1 Zr1 155.6(2) . . ?
N1 N2 Zr1 66.27(14) . . ?
C9 N2 Zr1 166.3(2) . . ?
C9 N2 N1 127.4(3) . . ?
C2 C1 Zr1 120.78(16) . . ?
B3 C1 Zr1 117.08(17) . . ?
B3 C1 C2 58.59(17) . . ?
B3 C1 B6 108.5(2) . . ?
B4 C1 Zr1 122.09(18) . . ?
B4 C1 C2 106.4(2) . . ?
B4 C1 B3 61.37(19) . . ?
B4 C1 B6 110.2(2) . . ?
B5 C1 Zr1 124.75(18) . . ?
B5 C1 C2 106.8(2) . . ?
B5 C1 B3 110.6(2) . . ?
B5 C1 B4 61.2(2) . . ?
B5 C1 B6 61.69(19) . . ?
B6 C1 Zr1 121.96(18) . . ?
B6 C1 C2 58.44(18) . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 B3 123.0(2) . . ?
C3 C2 B6 115.0(2) . . ?
C3 C2 B7 121.1(2) . . ?
C3 C2 B11 116.3(2) . . ?
B3 C2 C1 60.04(17) . . ?
B3 C2 B7 63.16(19) . . ?
B3 C2 B11 113.5(2) . . ?
B6 C2 C1 60.12(17) . . ?
B6 C2 B3 111.1(2) . . ?
B6 C2 B7 113.6(2) . . ?
B6 C2 B11 62.99(19) . . ?
B7 C2 C1 111.3(2) . . ?
B7 C2 B11 62.24(19) . . ?
B11 C2 C1 111.1(2) . . ?
C2 C3 H3 106.3 . . ?
C4 C3 C2 113.7(3) . . ?
C4 C3 H3 106.3 . . ?
C5 C3 C2 112.1(2) . . ?
C5 C3 H3 106.3 . . ?
C5 C3 C4 111.6(3) . . ?
N1 C4 C3 108.5(2) . . ?
N1 C4 H4A 110.0 . . ?
N1 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C3 C5 H5A 108.5 . . ?
C3 C5 H5B 108.5 . . ?
C3 C5 C6 114.9(3) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.9(3) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C6 114.5(4) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 119.2 . . ?
N2 C9 C10 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
O1 C10 O2 122.8(3) . . ?
O1 C10 C9 122.9(3) . . ?
O2 C10 C9 114.3(3) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Zr1 C12 H12 118.7 . . ?
C13 C12 Zr1 73.20(17) . . ?
C13 C12 H12 125.8 . . ?
C16 C12 Zr1 74.20(17) . . ?
C16 C12 H12 125.8 . . ?
C16 C12 C13 108.4(3) . . ?
Zr1 C13 H13 117.2 . . ?
C12 C13 Zr1 74.30(18) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 Zr1 74.63(18) . . ?
C14 C13 C12 108.4(3) . . ?
C14 C13 H13 125.8 . . ?
Zr1 C14 H14 118.8 . . ?
C13 C14 Zr1 72.95(18) . . ?
C13 C14 H14 126.4 . . ?
C13 C14 C15 107.2(3) . . ?
C15 C14 Zr1 73.84(17) . . ?
C15 C14 H14 126.4 . . ?
Zr1 C15 H15 118.7 . . ?
C14 C15 Zr1 73.66(18) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 Zr1 73.75(17) . . ?
C16 C15 C14 108.4(3) . . ?
C16 C15 H15 125.8 . . ?
Zr1 C16 H16 118.3 . . ?
C12 C16 Zr1 73.57(17) . . ?
C12 C16 C15 107.6(3) . . ?
C12 C16 H16 126.2 . . ?
C15 C16 Zr1 73.90(17) . . ?
C15 C16 H16 126.2 . . ?
Zr1 C17 H17 116.8 . . ?
C18 C17 Zr1 75.18(16) . . ?
C18 C17 H17 126.1 . . ?
C18 C17 C21 107.7(3) . . ?
C21 C17 Zr1 74.02(16) . . ?
C21 C17 H17 126.1 . . ?
Zr1 C18 H18 120.8 . . ?
C17 C18 Zr1 72.53(16) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 Zr1 72.55(17) . . ?
C19 C18 C17 108.2(3) . . ?
C19 C18 H18 125.9 . . ?
Zr1 C19 H19 116.9 . . ?
C18 C19 Zr1 75.33(17) . . ?
C18 C19 H19 126.0 . . ?
C18 C19 C20 108.1(3) . . ?
C20 C19 Zr1 73.81(17) . . ?
C20 C19 H19 126.0 . . ?
Zr1 C20 H20 118.3 . . ?
C19 C20 Zr1 73.56(17) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 Zr1 74.06(17) . . ?
C21 C20 C19 107.8(3) . . ?
C21 C20 H20 126.1 . . ?
Zr1 C21 H21 118.9 . . ?
C17 C21 Zr1 73.42(16) . . ?
C17 C21 H21 126.0 . . ?
C20 C21 Zr1 73.58(16) . . ?
C20 C21 C17 108.1(3) . . ?
C20 C21 H21 126.0 . . ?
C1 B3 H3A 121.0 . . ?
C1 B3 B4 59.21(18) . . ?
C1 B3 B7 108.7(2) . . ?
C1 B3 B8 107.3(2) . . ?
C2 B3 C1 61.37(17) . . ?
C2 B3 H3A 122.9 . . ?
C2 B3 B4 106.8(2) . . ?
C2 B3 B7 58.59(18) . . ?
C2 B3 B8 105.1(2) . . ?
B4 B3 H3A 122.3 . . ?
B4 B3 B7 107.3(2) . . ?
B4 B3 B8 59.87(19) . . ?
B7 B3 H3A 122.1 . . ?
B8 B3 H3A 123.1 . . ?
B8 B3 B7 59.01(19) . . ?
C1 B4 B3 59.42(18) . . ?
C1 B4 H4 122.4 . . ?
C1 B4 B5 59.16(18) . . ?
C1 B4 B8 108.1(2) . . ?
C1 B4 B9 107.7(2) . . ?
B3 B4 H4 121.7 . . ?
B3 B4 B8 60.70(19) . . ?
B3 B4 B9 108.6(2) . . ?
B5 B4 B3 107.4(2) . . ?
B5 B4 H4 121.7 . . ?
B5 B4 B8 108.9(3) . . ?
B5 B4 B9 60.6(2) . . ?
B8 B4 H4 120.9 . . ?
B8 B4 B9 60.4(2) . . ?
B9 B4 H4 121.3 . . ?
C1 B5 B4 59.68(18) . . ?
C1 B5 H5 122.0 . . ?
C1 B5 B6 59.52(18) . . ?
C1 B5 B9 107.9(2) . . ?
C1 B5 B10 108.0(2) . . ?
B4 B5 H5 121.8 . . ?
B4 B5 B6 107.3(2) . . ?
B4 B5 B9 60.3(2) . . ?
B4 B5 B10 108.1(3) . . ?
B6 B5 H5 122.1 . . ?
B6 B5 B9 107.7(3) . . ?
B6 B5 B10 60.3(2) . . ?
B9 B5 H5 121.7 . . ?
B10 B5 H5 121.5 . . ?
B10 B5 B9 59.8(2) . . ?
C1 B6 B5 58.79(18) . . ?
C1 B6 H6 121.2 . . ?
C1 B6 B10 107.2(2) . . ?
C1 B6 B11 108.8(2) . . ?
C2 B6 C1 61.44(17) . . ?
C2 B6 B5 106.9(2) . . ?
C2 B6 H6 122.7 . . ?
C2 B6 B10 105.6(2) . . ?
C2 B6 B11 58.84(19) . . ?
B5 B6 H6 122.3 . . ?
B5 B6 B10 60.1(2) . . ?
B5 B6 B11 107.7(2) . . ?
B10 B6 H6 122.9 . . ?
B10 B6 B11 59.3(2) . . ?
B11 B6 H6 121.8 . . ?
C2 B7 B3 58.25(17) . . ?
C2 B7 H7 124.0 . . ?
C2 B7 B8 106.0(2) . . ?
C2 B7 B11 58.94(18) . . ?
C2 B7 B12 105.8(2) . . ?
B3 B7 H7 122.0 . . ?
B8 B7 B3 60.45(19) . . ?
B8 B7 H7 121.6 . . ?
B8 B7 B11 108.0(3) . . ?
B8 B7 B12 60.6(2) . . ?
B11 B7 B3 106.9(2) . . ?
B11 B7 H7 122.1 . . ?
B11 B7 B12 59.7(2) . . ?
B12 B7 B3 108.2(2) . . ?
B12 B7 H7 121.9 . . ?
B3 B8 H8 122.0 . . ?
B4 B8 B3 59.43(18) . . ?
B4 B8 H8 121.9 . . ?
B4 B8 B9 59.8(2) . . ?
B4 B8 B12 107.6(3) . . ?
B7 B8 B3 60.54(19) . . ?
B7 B8 B4 108.2(2) . . ?
B7 B8 H8 121.4 . . ?
B7 B8 B9 107.7(3) . . ?
B7 B8 B12 60.1(2) . . ?
B9 B8 B3 107.1(2) . . ?
B9 B8 H8 122.3 . . ?
B12 B8 B3 107.9(2) . . ?
B12 B8 H8 121.9 . . ?
B12 B8 B9 59.5(2) . . ?
B4 B9 B5 59.1(2) . . ?
B4 B9 B8 59.7(2) . . ?
B4 B9 H9A 122.3 . . ?
B5 B9 B8 107.1(2) . . ?
B5 B9 H9A 122.1 . . ?
B8 B9 H9A 122.0 . . ?
B10 B9 B4 107.3(2) . . ?
B10 B9 B5 60.0(2) . . ?
B10 B9 B8 108.1(3) . . ?
B10 B9 H9A 121.6 . . ?
B12 B9 B4 108.1(3) . . ?
B12 B9 B5 108.5(3) . . ?
B12 B9 B8 60.2(2) . . ?
B12 B9 H9A 121.1 . . ?
B12 B9 B10 60.6(2) . . ?
B5 B10 B6 59.61(19) . . ?
B5 B10 H10 121.6 . . ?
B5 B10 B12 107.9(3) . . ?
B6 B10 H10 121.9 . . ?
B6 B10 B12 107.6(3) . . ?
B9 B10 B5 60.2(2) . . ?
B9 B10 B6 107.5(2) . . ?
B9 B10 H10 122.0 . . ?
B9 B10 B12 59.7(2) . . ?
B11 B10 B5 108.2(2) . . ?
B11 B10 B6 60.4(2) . . ?
B11 B10 B9 107.6(3) . . ?
B11 B10 H10 121.7 . . ?
B11 B10 B12 59.6(2) . . ?
B12 B10 H10 122.1 . . ?
C2 B11 B6 58.17(18) . . ?
C2 B11 B7 58.82(18) . . ?
C2 B11 B10 105.9(2) . . ?
C2 B11 H11 124.1 . . ?
C2 B11 B12 106.1(2) . . ?
B6 B11 H11 122.1 . . ?
B7 B11 B6 106.9(2) . . ?
B7 B11 H11 121.8 . . ?
B10 B11 B6 60.3(2) . . ?
B10 B11 B7 108.6(3) . . ?
B10 B11 H11 121.4 . . ?
B10 B11 B12 60.9(2) . . ?
B12 B11 B6 108.5(3) . . ?
B12 B11 B7 60.3(2) . . ?
B12 B11 H11 121.4 . . ?
B7 B12 B8 59.4(2) . . ?
B7 B12 B10 107.4(2) . . ?
B7 B12 H12A 122.0 . . ?
B8 B12 B10 107.5(2) . . ?
B8 B12 H12A 122.0 . . ?
B9 B12 B7 107.8(2) . . ?
B9 B12 B8 60.3(2) . . ?
B9 B12 B10 59.7(2) . . ?
B9 B12 H12A 121.7 . . ?
B10 B12 H12A 122.2 . . ?
B11 B12 B7 60.0(2) . . ?
B11 B12 B8 107.4(2) . . ?
B11 B12 B9 107.6(2) . . ?
B11 B12 B10 59.5(2) . . ?
B11 B12 H12A 122.1 . . ?

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
Zr1 N1 N2 C9 -179.9(3) . . . . ?
Zr1 N1 C4 C3 19.5(7) . . . . ?
Zr1 N2 C9 C10 -1.8(12) . . . . ?
Zr1 C1 C2 C3 -7.9(3) . . . . ?
Zr1 C1 C2 B3 104.9(2) . . . . ?
Zr1 C1 C2 B6 -110.9(2) . . . . ?
Zr1 C1 C2 B7 143.29(19) . . . . ?
Zr1 C1 C2 B11 -149.38(19) . . . . ?
Zr1 C1 B3 C2 -111.18(19) . . . . ?
Zr1 C1 B3 B4 113.6(2) . . . . ?
Zr1 C1 B3 B7 -146.92(19) . . . . ?
Zr1 C1 B3 B8 150.73(18) . . . . ?
Zr1 C1 B4 B3 -105.7(2) . . . . ?
Zr1 C1 B4 B5 115.0(2) . . . . ?
Zr1 C1 B4 B8 -143.3(2) . . . . ?
Zr1 C1 B4 B9 152.8(2) . . . . ?
Zr1 C1 B5 B4 -110.9(2) . . . . ?
Zr1 C1 B5 B6 111.0(2) . . . . ?
Zr1 C1 B5 B9 -148.6(2) . . . . ?
Zr1 C1 B5 B10 148.3(2) . . . . ?
Zr1 C1 B6 C2 108.9(2) . . . . ?
Zr1 C1 B6 B5 -115.3(2) . . . . ?
Zr1 C1 B6 B10 -152.3(2) . . . . ?
Zr1 C1 B6 B11 145.02(19) . . . . ?
Zr1 C12 C13 C14 -67.5(2) . . . . ?
Zr1 C12 C16 C15 66.6(2) . . . . ?
Zr1 C13 C14 C15 -66.4(2) . . . . ?
Zr1 C14 C15 C16 -66.1(2) . . . . ?
Zr1 C15 C16 C12 -66.4(2) . . . . ?
Zr1 C17 C18 C19 64.3(2) . . . . ?
Zr1 C17 C21 C20 -65.9(2) . . . . ?
Zr1 C18 C19 C20 67.1(2) . . . . ?
Zr1 C19 C20 C21 66.7(2) . . . . ?
Zr1 C20 C21 C17 65.8(2) . . . . ?
N1 N2 C9 C10 177.9(3) . . . . ?
N2 N1 C4 C3 -148.2(3) . . . . ?
N2 C9 C10 O1 -172.1(3) . . . . ?
N2 C9 C10 O2 8.8(5) . . . . ?
C1 C2 C3 C4 50.9(4) . . . . ?
C1 C2 C3 C5 178.6(3) . . . . ?
C1 C2 B3 B4 39.2(2) . . . . ?
C1 C2 B3 B7 139.6(2) . . . . ?
C1 C2 B3 B8 101.7(2) . . . . ?
C1 C2 B6 B5 -38.57(19) . . . . ?
C1 C2 B6 B10 -101.4(2) . . . . ?
C1 C2 B6 B11 -139.4(2) . . . . ?
C1 C2 B7 B3 -37.1(2) . . . . ?
C1 C2 B7 B8 1.6(3) . . . . ?
C1 C2 B7 B11 103.4(2) . . . . ?
C1 C2 B7 B12 64.9(3) . . . . ?
C1 C2 B11 B6 37.2(2) . . . . ?
C1 C2 B11 B7 -103.7(2) . . . . ?
C1 C2 B11 B10 -1.2(3) . . . . ?
C1 C2 B11 B12 -64.9(3) . . . . ?
C1 B3 B4 B5 35.9(2) . . . . ?
C1 B3 B4 B8 138.2(2) . . . . ?
C1 B3 B4 B9 100.0(3) . . . . ?
C1 B3 B7 C2 36.9(2) . . . . ?
C1 B3 B7 B8 -99.4(3) . . . . ?
C1 B3 B7 B11 2.2(3) . . . . ?
C1 B3 B7 B12 -60.7(3) . . . . ?
C1 B3 B8 B4 -36.8(2) . . . . ?
C1 B3 B8 B7 101.8(3) . . . . ?
C1 B3 B8 B9 0.8(3) . . . . ?
C1 B3 B8 B12 63.5(3) . . . . ?
C1 B4 B5 B6 37.0(2) . . . . ?
C1 B4 B5 B9 137.9(3) . . . . ?
C1 B4 B5 B10 100.7(3) . . . . ?
C1 B4 B8 B3 37.1(2) . . . . ?
C1 B4 B8 B7 -0.2(3) . . . . ?
C1 B4 B8 B9 -100.5(3) . . . . ?
C1 B4 B8 B12 -63.6(3) . . . . ?
C1 B4 B9 B5 -37.1(2) . . . . ?
C1 B4 B9 B8 101.2(3) . . . . ?
C1 B4 B9 B10 0.0(3) . . . . ?
C1 B4 B9 B12 64.0(3) . . . . ?
C1 B5 B6 C2 39.8(2) . . . . ?
C1 B5 B6 B10 138.4(3) . . . . ?
C1 B5 B6 B11 101.7(3) . . . . ?
C1 B5 B9 B4 37.4(2) . . . . ?
C1 B5 B9 B8 0.5(3) . . . . ?
C1 B5 B9 B10 -100.8(3) . . . . ?
C1 B5 B9 B12 -63.0(3) . . . . ?
C1 B5 B10 B6 -37.0(2) . . . . ?
C1 B5 B10 B9 100.6(3) . . . . ?
C1 B5 B10 B11 0.4(3) . . . . ?
C1 B5 B10 B12 63.4(3) . . . . ?
C1 B6 B10 B5 36.5(2) . . . . ?
C1 B6 B10 B9 -1.4(3) . . . . ?
C1 B6 B10 B11 -102.1(3) . . . . ?
C1 B6 B10 B12 -64.3(3) . . . . ?
C1 B6 B11 C2 -37.2(2) . . . . ?
C1 B6 B11 B7 -2.9(3) . . . . ?
C1 B6 B11 B10 99.3(3) . . . . ?
C1 B6 B11 B12 60.7(3) . . . . ?
C2 C1 B3 B4 -135.2(2) . . . . ?
C2 C1 B3 B7 -35.7(2) . . . . ?
C2 C1 B3 B8 -98.1(2) . . . . ?
C2 C1 B4 B3 38.8(2) . . . . ?
C2 C1 B4 B5 -100.5(2) . . . . ?
C2 C1 B4 B8 1.1(3) . . . . ?
C2 C1 B4 B9 -62.7(3) . . . . ?
C2 C1 B5 B4 99.8(2) . . . . ?
C2 C1 B5 B6 -38.4(2) . . . . ?
C2 C1 B5 B9 62.1(3) . . . . ?
C2 C1 B5 B10 -1.1(3) . . . . ?
C2 C1 B6 B5 135.8(2) . . . . ?
C2 C1 B6 B10 98.7(3) . . . . ?
C2 C1 B6 B11 36.1(2) . . . . ?
C2 C3 C4 N1 -55.3(4) . . . . ?
C2 C3 C5 C6 169.0(3) . . . . ?
C2 B3 B4 C1 -40.2(2) . . . . ?
C2 B3 B4 B5 -4.3(3) . . . . ?
C2 B3 B4 B8 98.0(2) . . . . ?
C2 B3 B4 B9 59.7(3) . . . . ?
C2 B3 B7 B8 -136.3(3) . . . . ?
C2 B3 B7 B11 -34.7(2) . . . . ?
C2 B3 B7 B12 -97.7(3) . . . . ?
C2 B3 B8 B4 -101.0(2) . . . . ?
C2 B3 B8 B7 37.7(2) . . . . ?
C2 B3 B8 B9 -63.4(3) . . . . ?
C2 B3 B8 B12 -0.6(3) . . . . ?
C2 B6 B10 B5 100.8(2) . . . . ?
C2 B6 B10 B9 62.9(3) . . . . ?
C2 B6 B10 B11 -37.7(2) . . . . ?
C2 B6 B10 B12 0.0(3) . . . . ?
C2 B6 B11 B7 34.3(2) . . . . ?
C2 B6 B11 B10 136.5(3) . . . . ?
C2 B6 B11 B12 97.9(3) . . . . ?
C2 B7 B8 B3 -37.7(2) . . . . ?
C2 B7 B8 B4 -0.9(3) . . . . ?
C2 B7 B8 B9 62.4(3) . . . . ?
C2 B7 B8 B12 99.4(3) . . . . ?
C2 B7 B11 B6 -34.0(2) . . . . ?
C2 B7 B11 B10 -97.6(2) . . . . ?
C2 B7 B11 B12 -136.1(2) . . . . ?
C2 B7 B12 B8 -99.7(2) . . . . ?
C2 B7 B12 B9 -62.3(3) . . . . ?
C2 B7 B12 B10 0.7(3) . . . . ?
C2 B7 B12 B11 38.2(2) . . . . ?
C2 B11 B12 B7 -38.2(2) . . . . ?
C2 B11 B12 B8 -0.9(3) . . . . ?
C2 B11 B12 B9 62.6(3) . . . . ?
C2 B11 B12 B10 99.5(3) . . . . ?
C3 C2 B3 C1 109.2(3) . . . . ?
C3 C2 B3 B4 148.5(3) . . . . ?
C3 C2 B3 B7 -111.2(3) . . . . ?
C3 C2 B3 B8 -149.0(3) . . . . ?
C3 C2 B6 C1 -112.5(2) . . . . ?
C3 C2 B6 B5 -151.1(2) . . . . ?
C3 C2 B6 B10 146.1(2) . . . . ?
C3 C2 B6 B11 108.1(3) . . . . ?
C3 C2 B7 B3 114.0(3) . . . . ?
C3 C2 B7 B8 152.7(3) . . . . ?
C3 C2 B7 B11 -105.5(3) . . . . ?
C3 C2 B7 B12 -144.0(3) . . . . ?
C3 C2 B11 B6 -106.1(3) . . . . ?
C3 C2 B11 B7 113.0(3) . . . . ?
C3 C2 B11 B10 -144.5(3) . . . . ?
C3 C2 B11 B12 151.8(3) . . . . ?
C3 C5 C6 C7 -165.2(3) . . . . ?
C4 N1 N2 Zr1 174.9(3) . . . . ?
C4 N1 N2 C9 -5.0(5) . . . . ?
C4 C3 C5 C6 -62.1(4) . . . . ?
C5 C3 C4 N1 176.7(3) . . . . ?
C5 C6 C7 C8 -173.0(4) . . . . ?
C11 O2 C10 O1 -2.6(5) . . . . ?
C11 O2 C10 C9 176.5(3) . . . . ?
C12 C13 C14 Zr1 67.2(2) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C12 C16 Zr1 -65.8(2) . . . . ?
C13 C12 C16 C15 0.9(4) . . . . ?
C13 C14 C15 Zr1 65.8(2) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 Zr1 66.0(2) . . . . ?
C14 C15 C16 C12 -0.4(3) . . . . ?
C16 C12 C13 Zr1 66.4(2) . . . . ?
C16 C12 C13 C14 -1.0(4) . . . . ?
C17 C18 C19 Zr1 -64.2(2) . . . . ?
C17 C18 C19 C20 2.9(3) . . . . ?
C18 C17 C21 Zr1 68.2(2) . . . . ?
C18 C17 C21 C20 2.3(3) . . . . ?
C18 C19 C20 Zr1 -68.1(2) . . . . ?
C18 C19 C20 C21 -1.5(3) . . . . ?
C19 C20 C21 Zr1 -66.4(2) . . . . ?
C19 C20 C21 C17 -0.5(3) . . . . ?
C21 C17 C18 Zr1 -67.4(2) . . . . ?
C21 C17 C18 C19 -3.2(3) . . . . ?
B3 C1 C2 C3 -112.8(3) . . . . ?
B3 C1 C2 B6 144.2(2) . . . . ?
B3 C1 C2 B7 38.4(2) . . . . ?
B3 C1 C2 B11 105.7(3) . . . . ?
B3 C1 B4 B5 -139.3(2) . . . . ?
B3 C1 B4 B8 -37.7(2) . . . . ?
B3 C1 B4 B9 -101.5(3) . . . . ?
B3 C1 B5 B4 37.7(2) . . . . ?
B3 C1 B5 B6 -100.5(2) . . . . ?
B3 C1 B5 B9 0.0(3) . . . . ?
B3 C1 B5 B10 -63.2(3) . . . . ?
B3 C1 B6 C2 -31.8(2) . . . . ?
B3 C1 B6 B5 104.0(2) . . . . ?
B3 C1 B6 B10 67.0(3) . . . . ?
B3 C1 B6 B11 4.3(3) . . . . ?
B3 C2 C3 C4 -21.3(4) . . . . ?
B3 C2 C3 C5 106.4(3) . . . . ?
B3 C2 B6 C1 32.9(2) . . . . ?
B3 C2 B6 B5 -5.6(3) . . . . ?
B3 C2 B6 B10 -68.5(3) . . . . ?
B3 C2 B6 B11 -106.4(2) . . . . ?
B3 C2 B7 B8 38.7(2) . . . . ?
B3 C2 B7 B11 140.5(2) . . . . ?
B3 C2 B7 B12 102.0(3) . . . . ?
B3 C2 B11 B6 102.7(3) . . . . ?
B3 C2 B11 B7 -38.3(2) . . . . ?
B3 C2 B11 B10 64.2(3) . . . . ?
B3 C2 B11 B12 0.6(3) . . . . ?
B3 B4 B5 C1 -36.0(2) . . . . ?
B3 B4 B5 B6 1.0(3) . . . . ?
B3 B4 B5 B9 101.9(3) . . . . ?
B3 B4 B5 B10 64.6(3) . . . . ?
B3 B4 B8 B7 -37.3(2) . . . . ?
B3 B4 B8 B9 -137.6(3) . . . . ?
B3 B4 B8 B12 -100.8(3) . . . . ?
B3 B4 B9 B5 -100.0(3) . . . . ?
B3 B4 B9 B8 38.4(2) . . . . ?
B3 B4 B9 B10 -62.8(3) . . . . ?
B3 B4 B9 B12 1.2(3) . . . . ?
B3 B7 B8 B4 36.8(2) . . . . ?
B3 B7 B8 B9 100.0(2) . . . . ?
B3 B7 B8 B12 137.1(2) . . . . ?
B3 B7 B11 C2 34.4(2) . . . . ?
B3 B7 B11 B6 0.4(3) . . . . ?
B3 B7 B11 B10 -63.2(3) . . . . ?
B3 B7 B11 B12 -101.6(3) . . . . ?
B3 B7 B12 B8 -38.6(2) . . . . ?
B3 B7 B12 B9 -1.1(3) . . . . ?
B3 B7 B12 B10 61.8(3) . . . . ?
B3 B7 B12 B11 99.3(3) . . . . ?
B3 B8 B9 B4 -37.4(2) . . . . ?
B3 B8 B9 B5 -0.8(3) . . . . ?
B3 B8 B9 B10 62.5(3) . . . . ?
B3 B8 B9 B12 101.1(3) . . . . ?
B3 B8 B12 B7 38.5(2) . . . . ?
B3 B8 B12 B9 -99.7(3) . . . . ?
B3 B8 B12 B10 -61.7(3) . . . . ?
B3 B8 B12 B11 1.0(3) . . . . ?
B4 C1 C2 C3 -152.9(3) . . . . ?
B4 C1 C2 B3 -40.1(2) . . . . ?
B4 C1 C2 B6 104.0(2) . . . . ?
B4 C1 C2 B7 -1.8(3) . . . . ?
B4 C1 C2 B11 65.6(3) . . . . ?
B4 C1 B3 C2 135.2(2) . . . . ?
B4 C1 B3 B7 99.5(3) . . . . ?
B4 C1 B3 B8 37.1(2) . . . . ?
B4 C1 B5 B6 -138.2(2) . . . . ?
B4 C1 B5 B9 -37.7(2) . . . . ?
B4 C1 B5 B10 -100.9(3) . . . . ?
B4 C1 B6 C2 -97.3(2) . . . . ?
B4 C1 B6 B5 38.5(2) . . . . ?
B4 C1 B6 B10 1.5(3) . . . . ?
B4 C1 B6 B11 -61.2(3) . . . . ?
B4 B3 B7 C2 99.5(2) . . . . ?
B4 B3 B7 B8 -36.8(2) . . . . ?
B4 B3 B7 B11 64.8(3) . . . . ?
B4 B3 B7 B12 1.8(3) . . . . ?
B4 B3 B8 B7 138.6(3) . . . . ?
B4 B3 B8 B9 37.6(2) . . . . ?
B4 B3 B8 B12 100.3(3) . . . . ?
B4 B5 B6 C1 -37.1(2) . . . . ?
B4 B5 B6 C2 2.7(3) . . . . ?
B4 B5 B6 B10 101.3(3) . . . . ?
B4 B5 B6 B11 64.6(3) . . . . ?
B4 B5 B9 B8 -36.9(2) . . . . ?
B4 B5 B9 B10 -138.2(3) . . . . ?
B4 B5 B9 B12 -100.4(3) . . . . ?
B4 B5 B10 B6 -100.1(3) . . . . ?
B4 B5 B10 B9 37.5(2) . . . . ?
B4 B5 B10 B11 -62.7(3) . . . . ?
B4 B5 B10 B12 0.3(3) . . . . ?
B4 B8 B9 B5 36.6(2) . . . . ?
B4 B8 B9 B10 99.9(3) . . . . ?
B4 B8 B9 B12 138.5(3) . . . . ?
B4 B8 B12 B7 101.3(3) . . . . ?
B4 B8 B12 B9 -37.0(2) . . . . ?
B4 B8 B12 B10 1.0(3) . . . . ?
B4 B8 B12 B11 63.7(3) . . . . ?
B4 B9 B10 B5 -36.8(2) . . . . ?
B4 B9 B10 B6 0.8(3) . . . . ?
B4 B9 B10 B11 64.6(3) . . . . ?
B4 B9 B10 B12 101.4(3) . . . . ?
B4 B9 B12 B7 0.0(3) . . . . ?
B4 B9 B12 B8 37.0(2) . . . . ?
B4 B9 B12 B10 -100.1(3) . . . . ?
B4 B9 B12 B11 -63.4(3) . . . . ?
B5 C1 C2 C3 142.9(3) . . . . ?
B5 C1 C2 B3 -104.3(2) . . . . ?
B5 C1 C2 B6 39.9(2) . . . . ?
B5 C1 C2 B7 -65.9(3) . . . . ?
B5 C1 C2 B11 1.5(3) . . . . ?
B5 C1 B3 C2 97.6(2) . . . . ?
B5 C1 B3 B4 -37.6(2) . . . . ?
B5 C1 B3 B7 61.9(3) . . . . ?
B5 C1 B3 B8 -0.5(3) . . . . ?
B5 C1 B4 B3 139.3(2) . . . . ?
B5 C1 B4 B8 101.6(3) . . . . ?
B5 C1 B4 B9 37.8(2) . . . . ?
B5 C1 B6 C2 -135.8(2) . . . . ?
B5 C1 B6 B10 -37.0(2) . . . . ?
B5 C1 B6 B11 -99.7(3) . . . . ?
B5 B4 B8 B3 99.9(3) . . . . ?
B5 B4 B8 B7 62.6(3) . . . . ?
B5 B4 B8 B9 -37.7(2) . . . . ?
B5 B4 B8 B12 -0.9(3) . . . . ?
B5 B4 B9 B8 138.4(3) . . . . ?
B5 B4 B9 B10 37.2(2) . . . . ?
B5 B4 B9 B12 101.2(3) . . . . ?
B5 B6 B10 B9 -37.9(2) . . . . ?
B5 B6 B10 B11 -138.5(3) . . . . ?
B5 B6 B10 B12 -100.8(3) . . . . ?
B5 B6 B11 C2 -99.4(2) . . . . ?
B5 B6 B11 B7 -65.1(3) . . . . ?
B5 B6 B11 B10 37.1(2) . . . . ?
B5 B6 B11 B12 -1.5(3) . . . . ?
B5 B9 B10 B6 37.6(2) . . . . ?
B5 B9 B10 B11 101.3(3) . . . . ?
B5 B9 B10 B12 138.1(3) . . . . ?
B5 B9 B12 B7 62.6(3) . . . . ?
B5 B9 B12 B8 99.6(3) . . . . ?
B5 B9 B12 B10 -37.6(2) . . . . ?
B5 B9 B12 B11 -0.8(3) . . . . ?
B5 B10 B11 C2 0.5(3) . . . . ?
B5 B10 B11 B6 -37.0(2) . . . . ?
B5 B10 B11 B7 62.3(3) . . . . ?
B5 B10 B11 B12 100.4(3) . . . . ?
B5 B10 B12 B7 -63.3(3) . . . . ?
B5 B10 B12 B8 -0.8(3) . . . . ?
B5 B10 B12 B9 37.5(2) . . . . ?
B5 B10 B12 B11 -101.0(3) . . . . ?
B6 C1 C2 C3 103.0(3) . . . . ?
B6 C1 C2 B3 -144.2(2) . . . . ?
B6 C1 C2 B7 -105.8(2) . . . . ?
B6 C1 C2 B11 -38.5(2) . . . . ?
B6 C1 B3 C2 31.7(2) . . . . ?
B6 C1 B3 B4 -103.5(2) . . . . ?
B6 C1 B3 B7 -4.0(3) . . . . ?
B6 C1 B3 B8 -66.4(3) . . . . ?
B6 C1 B4 B3 100.6(2) . . . . ?
B6 C1 B4 B5 -38.7(2) . . . . ?
B6 C1 B4 B8 62.9(3) . . . . ?
B6 C1 B4 B9 -1.0(3) . . . . ?
B6 C1 B5 B4 138.2(2) . . . . ?
B6 C1 B5 B9 100.5(3) . . . . ?
B6 C1 B5 B10 37.3(2) . . . . ?
B6 C2 C3 C4 119.6(3) . . . . ?
B6 C2 C3 C5 -112.7(3) . . . . ?
B6 C2 B3 C1 -33.0(2) . . . . ?
B6 C2 B3 B4 6.3(3) . . . . ?
B6 C2 B3 B7 106.6(2) . . . . ?
B6 C2 B3 B8 68.8(3) . . . . ?
B6 C2 B7 B3 -102.7(3) . . . . ?
B6 C2 B7 B8 -64.0(3) . . . . ?
B6 C2 B7 B11 37.8(2) . . . . ?
B6 C2 B7 B12 -0.7(3) . . . . ?
B6 C2 B11 B7 -140.9(2) . . . . ?
B6 C2 B11 B10 -38.4(2) . . . . ?
B6 C2 B11 B12 -102.1(3) . . . . ?
B6 B5 B9 B4 100.3(3) . . . . ?
B6 B5 B9 B8 63.4(3) . . . . ?
B6 B5 B9 B10 -38.0(2) . . . . ?
B6 B5 B9 B12 -0.2(3) . . . . ?
B6 B5 B10 B9 137.6(3) . . . . ?
B6 B5 B10 B11 37.3(2) . . . . ?
B6 B5 B10 B12 100.3(3) . . . . ?
B6 B10 B11 C2 37.5(2) . . . . ?
B6 B10 B11 B7 99.3(2) . . . . ?
B6 B10 B11 B12 137.4(3) . . . . ?
B6 B10 B12 B7 -0.4(3) . . . . ?
B6 B10 B12 B8 62.1(3) . . . . ?
B6 B10 B12 B9 100.4(3) . . . . ?
B6 B10 B12 B11 -38.1(2) . . . . ?
B6 B11 B12 B7 -99.3(3) . . . . ?
B6 B11 B12 B8 -62.1(3) . . . . ?
B6 B11 B12 B9 1.4(3) . . . . ?
B6 B11 B12 B10 38.3(2) . . . . ?
B7 C2 C3 C4 -97.5(3) . . . . ?
B7 C2 C3 C5 30.2(4) . . . . ?
B7 C2 B3 C1 -139.6(2) . . . . ?
B7 C2 B3 B4 -100.4(2) . . . . ?
B7 C2 B3 B8 -37.8(2) . . . . ?
B7 C2 B6 C1 101.9(2) . . . . ?
B7 C2 B6 B5 63.3(3) . . . . ?
B7 C2 B6 B10 0.5(3) . . . . ?
B7 C2 B6 B11 -37.5(2) . . . . ?
B7 C2 B11 B6 140.9(2) . . . . ?
B7 C2 B11 B10 102.5(3) . . . . ?
B7 C2 B11 B12 38.8(2) . . . . ?
B7 B3 B4 C1 -101.8(2) . . . . ?
B7 B3 B4 B5 -65.9(3) . . . . ?
B7 B3 B4 B8 36.4(2) . . . . ?
B7 B3 B4 B9 -1.8(3) . . . . ?
B7 B3 B8 B4 -138.6(3) . . . . ?
B7 B3 B8 B9 -101.0(3) . . . . ?
B7 B3 B8 B12 -38.3(2) . . . . ?
B7 B8 B9 B4 -101.2(2) . . . . ?
B7 B8 B9 B5 -64.6(3) . . . . ?
B7 B8 B9 B10 -1.3(3) . . . . ?
B7 B8 B9 B12 37.3(2) . . . . ?
B7 B8 B12 B9 -138.2(2) . . . . ?
B7 B8 B12 B10 -100.2(3) . . . . ?
B7 B8 B12 B11 -37.5(2) . . . . ?
B7 B11 B12 B8 37.2(2) . . . . ?
B7 B11 B12 B9 100.8(3) . . . . ?
B7 B11 B12 B10 137.7(2) . . . . ?
B8 B3 B4 C1 -138.2(2) . . . . ?
B8 B3 B4 B5 -102.3(3) . . . . ?
B8 B3 B4 B9 -38.3(2) . . . . ?
B8 B3 B7 C2 136.3(3) . . . . ?
B8 B3 B7 B11 101.5(3) . . . . ?
B8 B3 B7 B12 38.6(2) . . . . ?
B8 B4 B5 C1 -100.3(2) . . . . ?
B8 B4 B5 B6 -63.2(3) . . . . ?
B8 B4 B5 B9 37.7(2) . . . . ?
B8 B4 B5 B10 0.4(3) . . . . ?
B8 B4 B9 B5 -138.4(3) . . . . ?
B8 B4 B9 B10 -101.2(3) . . . . ?
B8 B4 B9 B12 -37.2(2) . . . . ?
B8 B7 B11 C2 98.1(2) . . . . ?
B8 B7 B11 B6 64.1(3) . . . . ?
B8 B7 B11 B10 0.5(3) . . . . ?
B8 B7 B11 B12 -37.9(2) . . . . ?
B8 B7 B12 B9 37.4(2) . . . . ?
B8 B7 B12 B10 100.4(3) . . . . ?
B8 B7 B12 B11 137.9(2) . . . . ?
B8 B9 B10 B5 -99.8(3) . . . . ?
B8 B9 B10 B6 -62.2(3) . . . . ?
B8 B9 B10 B11 1.5(3) . . . . ?
B8 B9 B10 B12 38.4(2) . . . . ?
B8 B9 B12 B7 -37.0(2) . . . . ?
B8 B9 B12 B10 -137.2(2) . . . . ?
B8 B9 B12 B11 -100.4(3) . . . . ?
B9 B4 B5 C1 -137.9(3) . . . . ?
B9 B4 B5 B6 -100.9(3) . . . . ?
B9 B4 B5 B10 -37.3(2) . . . . ?
B9 B4 B8 B3 137.6(3) . . . . ?
B9 B4 B8 B7 100.3(3) . . . . ?
B9 B4 B8 B12 36.8(2) . . . . ?
B9 B5 B6 C1 -100.7(3) . . . . ?
B9 B5 B6 C2 -60.9(3) . . . . ?
B9 B5 B6 B10 37.7(2) . . . . ?
B9 B5 B6 B11 1.0(3) . . . . ?
B9 B5 B10 B6 -137.6(3) . . . . ?
B9 B5 B10 B11 -100.2(3) . . . . ?
B9 B5 B10 B12 -37.2(2) . . . . ?
B9 B8 B12 B7 138.2(2) . . . . ?
B9 B8 B12 B10 38.0(2) . . . . ?
B9 B8 B12 B11 100.7(3) . . . . ?
B9 B10 B11 C2 -63.1(3) . . . . ?
B9 B10 B11 B6 -100.6(3) . . . . ?
B9 B10 B11 B7 -1.3(3) . . . . ?
B9 B10 B11 B12 36.9(2) . . . . ?
B9 B10 B12 B7 -100.8(3) . . . . ?
B9 B10 B12 B8 -38.3(2) . . . . ?
B9 B10 B12 B11 -138.5(3) . . . . ?
B10 B5 B6 C1 -138.4(3) . . . . ?
B10 B5 B6 C2 -98.6(3) . . . . ?
B10 B5 B6 B11 -36.7(2) . . . . ?
B10 B5 B9 B4 138.2(3) . . . . ?
B10 B5 B9 B8 101.3(3) . . . . ?
B10 B5 B9 B12 37.8(2) . . . . ?
B10 B6 B11 C2 -136.5(3) . . . . ?
B10 B6 B11 B7 -102.2(3) . . . . ?
B10 B6 B11 B12 -38.6(2) . . . . ?
B10 B9 B12 B7 100.1(3) . . . . ?
B10 B9 B12 B8 137.2(2) . . . . ?
B10 B9 B12 B11 36.8(2) . . . . ?
B10 B11 B12 B7 -137.7(2) . . . . ?
B10 B11 B12 B8 -100.4(3) . . . . ?
B10 B11 B12 B9 -36.9(2) . . . . ?
B11 C2 C3 C4 -169.6(3) . . . . ?
B11 C2 C3 C5 -41.8(4) . . . . ?
B11 C2 B3 C1 -101.7(2) . . . . ?
B11 C2 B3 B4 -62.5(3) . . . . ?
B11 C2 B3 B7 37.9(2) . . . . ?
B11 C2 B3 B8 0.0(3) . . . . ?
B11 C2 B6 C1 139.4(2) . . . . ?
B11 C2 B6 B5 100.8(2) . . . . ?
B11 C2 B6 B10 37.9(2) . . . . ?
B11 C2 B7 B3 -140.5(2) . . . . ?
B11 C2 B7 B8 -101.8(3) . . . . ?
B11 C2 B7 B12 -38.5(2) . . . . ?
B11 B6 B10 B5 138.5(3) . . . . ?
B11 B6 B10 B9 100.6(3) . . . . ?
B11 B6 B10 B12 37.7(2) . . . . ?
B11 B7 B8 B3 -99.6(2) . . . . ?
B11 B7 B8 B4 -62.8(3) . . . . ?
B11 B7 B8 B9 0.5(3) . . . . ?
B11 B7 B8 B12 37.5(2) . . . . ?
B11 B7 B12 B8 -137.9(2) . . . . ?
B11 B7 B12 B9 -100.4(3) . . . . ?
B11 B7 B12 B10 -37.5(2) . . . . ?
B11 B10 B12 B7 37.7(2) . . . . ?
B11 B10 B12 B8 100.2(3) . . . . ?
B11 B10 B12 B9 138.5(3) . . . . ?
B12 B7 B8 B3 -137.1(2) . . . . ?
B12 B7 B8 B4 -100.3(3) . . . . ?
B12 B7 B8 B9 -37.1(2) . . . . ?
B12 B7 B11 C2 136.1(2) . . . . ?
B12 B7 B11 B6 102.0(3) . . . . ?
B12 B7 B11 B10 38.4(2) . . . . ?
B12 B8 B9 B4 -138.5(3) . . . . ?
B12 B8 B9 B5 -101.9(3) . . . . ?
B12 B8 B9 B10 -38.6(2) . . . . ?
B12 B9 B10 B5 -138.1(3) . . . . ?
B12 B9 B10 B6 -100.5(3) . . . . ?
B12 B9 B10 B11 -36.8(2) . . . . ?
B12 B10 B11 C2 -99.9(3) . . . . ?
B12 B10 B11 B6 -137.4(3) . . . . ?
B12 B10 B11 B7 -38.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
