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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_wmj18087
_database_code_depnum_ccdc_archive 'CCDC 1886699'
loop_
_audit_author_name
_audit_author_address
'Simon Duttwyler' 'Zhejiang University'
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2018-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H20 N, C41 H42 B11'
_chemical_formula_sum            'C49 H62 B11 N'
_chemical_formula_weight         783.90
_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 0.0148 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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   23.5746(11)
_cell_length_b                   18.8529(6)
_cell_length_c                   22.1333(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9837.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.777
_cell_measurement_theta_min      4.082
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1605 before and 0.0975 after correction. The Ratio of minimum to maximum transmission is 0.7492. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52103
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.098
_diffrn_reflns_theta_min         3.475
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_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                3107
_reflns_number_total             4797
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         0.188
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²+6.7857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2591
_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, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C18 \\sim C19 \\sim C18A \\sim C19A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H29D(0.5) H29E(0.5) H29F(0.5) H29A(0.5) H29B(0.5) H29C(0.5)
 C28(0.5) H28A(0.5) H28B(0.5) C28A(0.5) H28C(0.5) H28D(0.5) H15(0.5) H15A(0.5)
 C13(0.5) H13(0.5) C14(0.5) H14(0.5) C18(0.25) H18(0.25) C19(0.25) H19(0.25)
 C13A(0.5) H13A(0.5) C14A(0.5) H14A(0.5) C18A(0.25) H18A(0.25) C19A(0.25)
 H19A(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C28(H28A,H28B), C28A(H28C,H28D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C15(H15), C15(H15A), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C13(H13), C14(H14), C18(H18), C19(H19), C13A(H13A),
 C14A(H14A), C18A(H18A), C19A(H19A)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29D,H29E,H29F), C29(H29A,H29B,H29C)
4.d Boron cage BH refined with riding coordinates:
 C1(H1), B4(H4), B5(H5A), B6(H6A), B7(H7A)
;
_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
N1 N 0.500000 0.000000 0.250000 0.174(4) Uani 1 4 d S T P . .
C26 C 0.5346(4) 0.0484(2) 0.2885(3) 0.231(4) Uani 1 1 d . . . . .
H26A H 0.509084 0.078359 0.311591 0.278 Uiso 1 1 calc R . . . .
H26B H 0.556866 0.078906 0.262490 0.278 Uiso 1 1 calc R . . . .
C27 C 0.5757(5) 0.0095(4) 0.3336(3) 0.308(5) Uani 1 1 d . . . . .
H27A H 0.591063 -0.031950 0.314559 0.462 Uiso 1 1 calc GR . . . .
H27B H 0.555079 -0.004094 0.369191 0.462 Uiso 1 1 calc GR . . . .
H27C H 0.605995 0.040971 0.344652 0.462 Uiso 1 1 calc GR . . . .
N2 N 0.500000 0.500000 0.250000 0.0941(15) Uani 1 4 d S T P . .
C29 C 0.5772(3) 0.5941(2) 0.2500(3) 0.178(2) Uani 1 1 d . . . . .
H29D H 0.601581 0.621521 0.224302 0.267 Uiso 0.5 1 calc GR . . A 2
H29E H 0.599772 0.564456 0.275783 0.267 Uiso 0.5 1 calc GR . . A 2
H29F H 0.554551 0.625396 0.274267 0.267 Uiso 0.5 1 calc GR . . A 2
H29A H 0.554456 0.627518 0.227979 0.267 Uiso 0.5 1 calc GR . . B 1
H29B H 0.597845 0.564883 0.222102 0.267 Uiso 0.5 1 calc GR . . B 1
H29C H 0.603369 0.619166 0.275433 0.267 Uiso 0.5 1 calc GR . . B 1
C28 C 0.5369(4) 0.5452(3) 0.2908(3) 0.115(2) Uani 0.5 1 d . . . C 1
H28A H 0.559821 0.515001 0.316594 0.138 Uiso 0.5 1 calc R . . C 1
H28B H 0.513263 0.574718 0.316391 0.138 Uiso 0.5 1 calc R . . C 1
C28A C 0.5364(5) 0.5454(4) 0.2092(3) 0.128(3) Uani 0.5 1 d . . . C 2
H28C H 0.512543 0.575142 0.184089 0.153 Uiso 0.5 1 calc R . . C 2
H28D H 0.559094 0.515434 0.183031 0.153 Uiso 0.5 1 calc R . . C 2
C1 C 0.60459(18) 0.2596(2) 0.500000 0.0806(11) Uani 1 2 d S T P G .
H1 H 0.651154 0.255922 0.499999 0.097 Uiso 1 2 calc RS T P . .
C2 C 0.61297(10) 0.38200(15) 0.42586(11) 0.0760(7) Uani 1 1 d . . . . .
H2 H 0.644766 0.364541 0.405930 0.091 Uiso 1 1 calc R . . . .
C3 C 0.60391(11) 0.45044(15) 0.42383(11) 0.0774(7) Uani 1 1 d . . . . .
H3 H 0.569555 0.465195 0.440202 0.093 Uiso 1 1 calc R . . . .
C4 C 0.63960(12) 0.50729(18) 0.39972(13) 0.0895(9) Uani 1 1 d . . . . .
C5 C 0.68654(15) 0.4942(2) 0.36322(19) 0.1271(13) Uani 1 1 d . . . . .
H5 H 0.695926 0.448131 0.352037 0.153 Uiso 1 1 calc R . . . .
C6 C 0.7198(2) 0.5524(4) 0.3434(3) 0.174(2) Uani 1 1 d . . . . .
H6 H 0.751500 0.545053 0.319177 0.209 Uiso 1 1 calc R . . . .
C7 C 0.7048(3) 0.6190(4) 0.3602(3) 0.193(3) Uani 1 1 d . . . . .
H7 H 0.727414 0.656709 0.347738 0.231 Uiso 1 1 calc R . . . .
C8 C 0.6584(2) 0.6333(3) 0.3945(2) 0.1631(19) Uani 1 1 d . . . . .
H8 H 0.648689 0.679667 0.404462 0.196 Uiso 1 1 calc R . . . .
C9 C 0.62644(17) 0.5771(2) 0.41383(17) 0.1175(12) Uani 1 1 d . . . . .
H9 H 0.594576 0.586034 0.437408 0.141 Uiso 1 1 calc R . . . .
C10 C 0.60476(15) 0.21463(17) 0.37760(12) 0.1025(11) Uani 1 1 d . . . . .
H10 H 0.639415 0.192622 0.384782 0.123 Uiso 1 1 calc R . . . .
C11 C 0.59038(14) 0.22295(16) 0.32095(12) 0.0934(9) Uani 1 1 d . . . . .
H11 H 0.555605 0.245103 0.314815 0.112 Uiso 1 1 calc R . . . .
C12 C 0.62041(16) 0.20290(19) 0.26593(12) 0.1040(11) Uani 1 1 d . . . . .
C15 C 0.6775(3) 0.1610(3) 0.16151(16) 0.185(3) Uani 1 1 d . . . . .
H15 H 0.692689 0.132096 0.131507 0.222 Uiso 0.5 1 calc R . . D 1
H15A H 0.701324 0.161182 0.127994 0.222 Uiso 0.5 1 calc R . . E 2
C16 C 0.6250(2) 0.1854(2) 0.15850(14) 0.1289(15) Uani 1 1 d . . . . .
H16 H 0.606982 0.188471 0.121235 0.155 Uiso 1 1 calc R . . . .
C17 C 0.59686(17) 0.20642(16) 0.20998(12) 0.1018(10) Uani 1 1 d . . . . .
H17 H 0.560095 0.223770 0.206281 0.122 Uiso 1 1 calc R . . . .
C20 C 0.6581(2) 0.0040(3) 0.500000 0.0961(13) Uani 1 2 d S T P . .
C21 C 0.6279(2) -0.0572(3) 0.500000 0.1003(14) Uani 1 2 d S T P . .
H21 H 0.588475 -0.055151 0.500000 0.120 Uiso 1 2 calc RS T P . .
C22 C 0.6543(2) -0.1222(3) 0.500000 0.0974(13) Uani 1 2 d S T P . .
H22 H 0.632780 -0.163601 0.500000 0.117 Uiso 1 2 calc RS T P G .
C23 C 0.7132(2) -0.1261(2) 0.500000 0.0878(11) Uani 1 2 d S T P . .
H23 H 0.731697 -0.169670 0.500000 0.105 Uiso 1 2 calc RS T P . .
C24 C 0.74285(19) -0.0649(3) 0.500000 0.0992(13) Uani 1 2 d S T P . .
H24 H 0.782282 -0.066475 0.500000 0.119 Uiso 1 2 calc RS T P G .
C25 C 0.7164(2) -0.0012(3) 0.500000 0.1036(14) Uani 1 2 d S T P . .
H25 H 0.738020 0.040024 0.500000 0.124 Uiso 1 2 calc RS T P . .
B1 B 0.57426(13) 0.32763(16) 0.45930(13) 0.0724(8) Uani 1 1 d . . . . .
B2 B 0.57031(17) 0.23745(17) 0.43419(14) 0.0875(10) Uani 1 1 d . . . . .
B3 B 0.5667(3) 0.1817(3) 0.500000 0.1049(18) Uani 1 2 d S T P . .
B4 B 0.50482(19) 0.20172(19) 0.46036(17) 0.1029(12) Uani 1 1 d . . . . .
H4 H 0.482095 0.160802 0.434484 0.123 Uiso 1 1 calc R . . . .
B5 B 0.50875(14) 0.29058(17) 0.43460(15) 0.0817(9) Uani 1 1 d . . . . .
H5A H 0.488644 0.307598 0.392164 0.098 Uiso 1 1 calc R . . . .
B6 B 0.51118(16) 0.3460(2) 0.500000 0.0693(10) Uani 1 2 d S T P . .
H6A H 0.492485 0.399488 0.499999 0.083 Uiso 1 2 calc RS T P . .
B7 B 0.4682(2) 0.2688(2) 0.500000 0.0922(14) Uani 1 2 d S T P . .
H7A H 0.421582 0.272096 0.500000 0.111 Uiso 1 2 calc RS T P . .
C13 C 0.6824(9) 0.2031(8) 0.2659(6) 0.177(9) Uani 0.5 1 d . . . F 1
H13 H 0.702225 0.217544 0.300077 0.212 Uiso 0.5 1 calc R . . F 1
C14 C 0.7110(11) 0.1821(9) 0.2155(9) 0.191(11) Uani 0.5 1 d . . . F 1
H14 H 0.750388 0.181096 0.214833 0.229 Uiso 0.5 1 calc R . . F 1
C18 C 0.6217(6) 0.1169(6) 0.500000 0.088(2) Uani 0.5 2 d S TU P G 1
H18 H 0.659518 0.131147 0.500000 0.106 Uiso 0.5 2 calc RS T P G 1
C19 C 0.6103(5) 0.0562(5) 0.500000 0.0874(19) Uani 0.5 2 d S TU P G 1
H19 H 0.572764 0.041053 0.500000 0.105 Uiso 0.5 2 calc RS T P G 1
C13A C 0.6683(6) 0.1566(7) 0.2691(5) 0.132(5) Uani 0.5 1 d . . . F 2
H13A H 0.681195 0.140982 0.306568 0.159 Uiso 0.5 1 calc R . . F 2
C14A C 0.6956(8) 0.1348(9) 0.2172(7) 0.159(7) Uani 0.5 1 d . . . F 2
H14A H 0.725718 0.103090 0.219307 0.191 Uiso 0.5 1 calc R . . F 2
C18A C 0.5850(3) 0.1031(4) 0.500000 0.0579(14) Uani 0.5 2 d S TU P G 2
H18A H 0.557169 0.068060 0.500000 0.069 Uiso 0.5 2 calc RS T P G 2
C19A C 0.6417(4) 0.0832(5) 0.500000 0.0682(17) Uani 0.5 2 d S TU P G 2
H19A H 0.669828 0.117686 0.500000 0.082 Uiso 0.5 2 calc RS T P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C26 1.491(6) . ?
N1 C26 1.491(6) 8_445 ?
N1 C26 1.491(6) 7_545 ?
N1 C26 1.491(6) 2_655 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.572(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N2 C28 1.517(7) 7_545 ?
N2 C28 1.517(7) 8_455 ?
N2 C28 1.517(7) 2_665 ?
N2 C28 1.517(7) . ?
N2 C28A 1.512(7) 2_665 ?
N2 C28A 1.512(7) 7_545 ?
N2 C28A 1.512(7) . ?
N2 C28A 1.512(7) 8_455 ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.602(9) . ?
C29 C28A 1.606(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C1 H1 1.1000 . ?
C1 B1 1.722(4) . ?
C1 B1 1.722(4) 10_556 ?
C1 B2 1.718(4) 10_556 ?
C1 B2 1.718(4) . ?
C1 B3 1.720(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.308(4) . ?
C2 B1 1.559(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.463(4) . ?
C4 C5 1.392(4) . ?
C4 C9 1.387(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.419(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.356(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.358(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.308(4) . ?
C10 B2 1.554(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.458(4) . ?
C12 C17 1.359(4) . ?
C12 C13 1.46(2) . ?
C12 C13A 1.429(13) . ?
C15 H15 0.9300 . ?
C15 H15A 0.9300 . ?
C15 C16 1.322(6) . ?
C15 C14 1.49(2) . ?
C15 C14A 1.394(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(5) . ?
C17 H17 0.9300 . ?
C20 C21 1.356(7) . ?
C20 C25 1.377(7) . ?
C20 C19 1.495(11) . ?
C20 C19A 1.542(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.349(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.353(6) . ?
C25 H25 0.9300 . ?
B1 B1 1.802(6) 10_556 ?
B1 B2 1.791(4) . ?
B1 B5 1.781(5) . ?
B1 B6 1.773(4) . ?
B2 B3 1.798(4) . ?
B2 B4 1.781(6) . ?
B2 B5 1.763(5) . ?
B3 B4 1.744(7) 10_556 ?
B3 B4 1.744(7) . ?
B3 C18 1.781(13) . ?
B3 C18A 1.543(8) . ?
B4 B4 1.755(8) 10_556 ?
B4 H4 1.1000 . ?
B4 B5 1.772(5) . ?
B4 B7 1.765(6) . ?
B5 H5A 1.1000 . ?
B5 B6 1.786(4) . ?
B5 B7 1.783(4) . ?
B6 H6A 1.1000 . ?
B6 B7 1.775(6) . ?
B7 H7A 1.1000 . ?
C13 H13 0.9300 . ?
C13 C14 1.36(2) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.177(15) . ?
C19 H19 0.9300 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.380(19) . ?
C14A H14A 0.9300 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.389(11) . ?
C19A H19A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 N1 C26 113.7(6) . 8_445 ?
C26 N1 C26 110.2(5) . 2_655 ?
C26 N1 C26 104.6(5) . 7_545 ?
C26 N1 C26 110.2(5) 8_445 7_545 ?
C26 N1 C26 104.6(5) 8_445 2_655 ?
C26 N1 C26 113.7(6) 2_655 7_545 ?
N1 C26 H26A 108.6 . . ?
N1 C26 H26B 108.6 . . ?
N1 C26 C27 114.6(4) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 N2 C28 106.9(6) 2_665 . ?
C28 N2 C28 111.6(5) 8_455 2_665 ?
C28 N2 C28 111.6(5) 7_545 . ?
C28 N2 C28 106.9(6) 7_545 8_455 ?
C28 N2 C28 110.0(7) 7_545 2_665 ?
C28 N2 C28 110.0(7) 8_455 . ?
C28A N2 C28A 106.7(6) 2_665 . ?
C28A N2 C28A 111.0(6) 7_545 . ?
C28A N2 C28A 110.7(8) 8_455 . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C28A C29 H29D 109.5 . . ?
C28A C29 H29E 109.5 . . ?
C28A C29 H29F 109.5 . . ?
N2 C28 C29 109.1(4) . . ?
N2 C28 H28A 109.9 . . ?
N2 C28 H28B 109.9 . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
N2 C28A C29 109.2(5) . . ?
N2 C28A H28C 109.8 . . ?
N2 C28A H28D 109.8 . . ?
C29 C28A H28C 109.9 . . ?
C29 C28A H28D 109.8 . . ?
H28C C28A H28D 108.3 . . ?
B1 C1 H1 117.5 10_556 . ?
B1 C1 H1 117.5 . . ?
B1 C1 B1 63.1(2) . 10_556 ?
B2 C1 H1 117.0 10_556 . ?
B2 C1 H1 117.0 . . ?
B2 C1 B1 62.77(16) . . ?
B2 C1 B1 115.4(2) 10_556 . ?
B2 C1 B1 62.76(16) 10_556 10_556 ?
B2 C1 B1 115.4(2) . 10_556 ?
B2 C1 B2 116.0(4) 10_556 . ?
B2 C1 B3 63.10(18) 10_556 . ?
B2 C1 B3 63.10(18) . . ?
B3 C1 H1 117.6 . . ?
B3 C1 B1 114.9(3) . 10_556 ?
B3 C1 B1 114.9(3) . . ?
C3 C2 H2 117.7 . . ?
C3 C2 B1 124.7(2) . . ?
B1 C2 H2 117.7 . . ?
C2 C3 H3 115.1 . . ?
C2 C3 C4 129.9(3) . . ?
C4 C3 H3 115.1 . . ?
C5 C4 C3 122.6(3) . . ?
C9 C4 C3 118.9(3) . . ?
C9 C4 C5 118.5(3) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 118.4 . . ?
C6 C7 C8 123.2(5) . . ?
C8 C7 H7 118.4 . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C9 117.7(5) . . ?
C9 C8 H8 121.2 . . ?
C4 C9 H9 118.6 . . ?
C8 C9 C4 122.7(4) . . ?
C8 C9 H9 118.6 . . ?
C11 C10 H10 116.4 . . ?
C11 C10 B2 127.2(3) . . ?
B2 C10 H10 116.4 . . ?
C10 C11 H11 115.0 . . ?
C10 C11 C12 130.0(3) . . ?
C12 C11 H11 115.0 . . ?
C11 C12 C13 119.0(6) . . ?
C17 C12 C11 123.4(3) . . ?
C17 C12 C13 114.1(6) . . ?
C17 C12 C13A 113.5(5) . . ?
C13A C12 C11 120.0(5) . . ?
C16 C15 H15 121.8 . . ?
C16 C15 H15A 121.5 . . ?
C16 C15 C14 116.3(8) . . ?
C16 C15 C14A 117.0(8) . . ?
C14 C15 H15 121.8 . . ?
C14A C15 H15A 121.5 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 122.9(4) . . ?
C12 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C21 C20 C25 117.6(4) . . ?
C21 C20 C19 99.5(6) . . ?
C21 C20 C19A 133.8(5) . . ?
C25 C20 C19 143.0(7) . . ?
C25 C20 C19A 108.6(6) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(4) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.6(5) . . ?
C24 C25 H25 119.2 . . ?
C1 B1 B1 58.46(11) . 10_556 ?
C1 B1 B2 58.50(17) . . ?
C1 B1 B5 103.2(2) . . ?
C1 B1 B6 103.2(2) . . ?
C2 B1 C1 119.6(2) . . ?
C2 B1 B1 118.34(14) . 10_556 ?
C2 B1 B2 120.5(2) . . ?
C2 B1 B5 128.3(2) . . ?
C2 B1 B6 127.1(2) . . ?
B2 B1 B1 108.08(13) . 10_556 ?
B5 B1 B1 107.88(14) . 10_556 ?
B5 B1 B2 59.16(19) . . ?
B6 B1 B1 59.46(11) . 10_556 ?
B6 B1 B2 107.4(2) . . ?
B6 B1 B5 60.35(17) . . ?
C1 B2 B1 58.74(18) . . ?
C1 B2 B3 58.5(2) . . ?
C1 B2 B4 103.0(2) . . ?
C1 B2 B5 104.1(2) . . ?
C10 B2 C1 120.3(3) . . ?
C10 B2 B1 119.1(3) . . ?
C10 B2 B3 121.0(3) . . ?
C10 B2 B4 127.6(3) . . ?
C10 B2 B5 126.3(2) . . ?
B1 B2 B3 107.8(2) . . ?
B4 B2 B1 107.6(2) . . ?
B4 B2 B3 58.3(3) . . ?
B5 B2 B1 60.13(17) . . ?
B5 B2 B3 106.8(3) . . ?
B5 B2 B4 60.0(2) . . ?
C1 B3 B2 58.4(2) . 10_556 ?
C1 B3 B2 58.4(2) . . ?
C1 B3 B4 104.4(3) . . ?
C1 B3 B4 104.4(3) . 10_556 ?
C1 B3 C18 102.0(6) . . ?
B2 B3 B2 108.2(3) . 10_556 ?
B4 B3 B2 108.7(3) . 10_556 ?
B4 B3 B2 108.7(3) 10_556 . ?
B4 B3 B2 60.3(2) . . ?
B4 B3 B2 60.3(2) 10_556 10_556 ?
B4 B3 B4 60.4(3) 10_556 . ?
B4 B3 C18 139.3(4) . . ?
B4 B3 C18 139.3(4) 10_556 . ?
C18 B3 B2 111.5(3) . 10_556 ?
C18 B3 B2 111.5(3) . . ?
C18A B3 C1 132.6(5) . . ?
C18A B3 B2 123.3(2) . . ?
C18A B3 B4 116.2(4) . . ?
B2 B4 H4 121.2 . . ?
B3 B4 B2 61.3(2) . . ?
B3 B4 B4 59.80(17) . 10_556 ?
B3 B4 H4 121.2 . . ?
B3 B4 B5 108.8(3) . . ?
B3 B4 B7 108.3(3) . . ?
B4 B4 B2 108.97(16) 10_556 . ?
B4 B4 H4 121.4 10_556 . ?
B4 B4 B5 108.76(16) 10_556 . ?
B4 B4 B7 60.18(15) 10_556 . ?
B5 B4 B2 59.51(19) . . ?
B5 B4 H4 121.4 . . ?
B7 B4 B2 108.4(3) . . ?
B7 B4 H4 121.5 . . ?
B7 B4 B5 60.56(19) . . ?
B1 B5 H5A 121.4 . . ?
B1 B5 B6 59.60(18) . . ?
B1 B5 B7 107.9(2) . . ?
B2 B5 B1 60.71(19) . . ?
B2 B5 B4 60.5(2) . . ?
B2 B5 H5A 121.1 . . ?
B2 B5 B6 108.1(2) . . ?
B2 B5 B7 108.3(3) . . ?
B4 B5 B1 108.5(2) . . ?
B4 B5 H5A 121.9 . . ?
B4 B5 B6 107.1(2) . . ?
B4 B5 B7 59.5(2) . . ?
B6 B5 H5A 122.3 . . ?
B7 B5 H5A 121.9 . . ?
B7 B5 B6 59.6(2) . . ?
B1 B6 B1 61.1(2) 10_556 . ?
B1 B6 B5 108.9(3) 10_556 . ?
B1 B6 B5 108.9(3) . 10_556 ?
B1 B6 B5 60.04(17) 10_556 10_556 ?
B1 B6 B5 60.05(17) . . ?
B1 B6 H6A 121.0 . . ?
B1 B6 H6A 121.0 10_556 . ?
B1 B6 B7 108.6(3) 10_556 . ?
B1 B6 B7 108.6(3) . . ?
B5 B6 B5 108.2(3) . 10_556 ?
B5 B6 H6A 121.6 10_556 . ?
B5 B6 H6A 121.6 . . ?
B7 B6 B5 60.09(17) . 10_556 ?
B7 B6 B5 60.09(17) . . ?
B7 B6 H6A 121.5 . . ?
B4 B7 B4 59.6(3) . 10_556 ?
B4 B7 B5 59.9(2) . . ?
B4 B7 B5 59.9(2) 10_556 10_556 ?
B4 B7 B5 107.8(3) . 10_556 ?
B4 B7 B5 107.8(3) 10_556 . ?
B4 B7 B6 107.9(3) 10_556 . ?
B4 B7 B6 107.9(3) . . ?
B4 B7 H7A 122.0 10_556 . ?
B4 B7 H7A 122.0 . . ?
B5 B7 B5 108.5(3) . 10_556 ?
B5 B7 H7A 121.5 . . ?
B5 B7 H7A 121.5 10_556 . ?
B6 B7 B5 60.27(17) . 10_556 ?
B6 B7 B5 60.27(17) . . ?
B6 B7 H7A 121.6 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(16) . . ?
C14 C13 H13 120.2 . . ?
C15 C14 H14 120.8 . . ?
C13 C14 C15 118(2) . . ?
C13 C14 H14 120.8 . . ?
B3 C18 H18 120.0 . . ?
C19 C18 B3 120.0(12) . . ?
C19 C18 H18 120.0 . . ?
C20 C19 H19 121.1 . . ?
C18 C19 C20 117.9(12) . . ?
C18 C19 H19 121.1 . . ?
C12 C13A H13A 119.7 . . ?
C14A C13A C12 120.6(11) . . ?
C14A C13A H13A 119.7 . . ?
C15 C14A H14A 120.3 . . ?
C13A C14A C15 119.3(13) . . ?
C13A C14A H14A 120.3 . . ?
B3 C18A H18A 119.1 . . ?
C19A C18A B3 121.9(8) . . ?
C19A C18A H18A 119.1 . . ?
C20 C19A H19A 119.9 . . ?
C18A C19A C20 120.2(8) . . ?
C18A C19A H19A 119.9 . . ?

# start Validation Reply Form
_vrf_PLAT410_wmj18087            
;
PROBLEM: Short Intra H...H Contact  H19      ..H21      .       1.85 Ang.  
RESPONSE: While the disorder of the vinyl group cuold be resolved, the 
related disorder of the neighbouring phenyl group could not. The short 
contact is a consequence of that.
;
# end Validation Reply Form

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 22.8 0.2 ?
2 0.000 0.500 0.500 22.8 0.2 ?
3 0.176 0.500 0.250 10.5 0.0 ?
4 0.176 0.500 0.750 10.5 0.0 ?
5 0.261 0.226 0.000 60.9 0.3 ?
6 0.261 0.774 0.500 60.9 0.3 ?
7 0.239 0.274 0.500 60.9 0.3 ?
8 0.239 0.726 0.000 60.9 0.3 ?
9 0.324 0.000 0.250 10.5 0.0 ?
10 0.324 0.000 0.750 10.5 0.0 ?
11 0.500 0.000 0.000 22.8 0.2 ?
12 0.500 0.000 0.500 22.8 0.2 ?
13 0.676 0.000 0.250 10.5 0.0 ?
14 0.676 0.000 0.750 10.5 0.0 ?
15 0.761 0.274 0.000 60.9 0.3 ?
16 0.761 0.726 0.500 60.9 0.3 ?
17 0.739 0.226 0.500 60.9 0.3 ?
18 0.739 0.774 0.000 60.9 0.3 ?
19 0.824 0.500 0.250 10.5 0.0 ?
20 0.824 0.500 0.750 10.5 0.0 ?

_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_170517_yjs_br_pd_2nd_pl
_database_code_depnum_ccdc_archive 'CCDC 1886701'
loop_
_audit_author_name
_audit_author_address
'Simon Duttwyler' 'Zhejiang University'
_audit_update_record             
;
2018-12-21 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2017-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H15 B11 Br N2 O2 Pd, C3 H10 N'
_chemical_formula_sum            'C9 H25 B11 Br N3 O2 Pd'
_chemical_formula_weight         512.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 Br1 PD1 b1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7468(9)
_cell_length_b                   10.0535(7)
_cell_length_c                   26.411(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.913(8)
_cell_angle_gamma                90
_cell_volume                     2310.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2117
_cell_measurement_theta_min      2.9326
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14906
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -78.00   26.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5149    0.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega  -38.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5149   38.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -75.00  -17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5149  144.0000  -98.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega  -56.00  -10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.8274  144.0000   81.0000 46
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0376777000
_diffrn_orient_matrix_UB_12      -0.0434900000
_diffrn_orient_matrix_UB_13      -0.0158359000
_diffrn_orient_matrix_UB_21      -0.0436429000
_diffrn_orient_matrix_UB_22      0.0268350000
_diffrn_orient_matrix_UB_23      -0.0217612000
_diffrn_orient_matrix_UB_31      0.0576508000
_diffrn_orient_matrix_UB_32      0.0486410000
_diffrn_orient_matrix_UB_33      -0.0021616000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2903
_reflns_number_total             4195
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0974
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²+30.0175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2545
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3A)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C)
2.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.76880(11) 0.50120(8) 0.09201(4) 0.0528(3) Uani 1 1 d . . . . .
Br1 Br 0.6191(3) 0.05424(18) 0.25805(6) 0.0935(6) Uani 1 1 d . . . . .
O1 O 0.7904(10) 0.3885(8) 0.0280(3) 0.058(2) Uani 1 1 d . . . . .
O2 O 0.8133(11) 0.1900(8) -0.0051(3) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.7904(15) 0.6825(10) 0.0437(5) 0.074(3) Uani 1 1 d . . . . .
N2 N 0.7635(12) 0.5918(9) 0.1590(5) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.7528(12) 0.2022(9) 0.0816(4) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.7868(14) 0.2629(11) 0.0311(4) 0.050(3) Uani 1 1 d . . . . .
C3 C 0.7953(14) 0.7626(11) 0.0147(5) 0.052(3) Uani 1 1 d . . . . .
C4 C 0.8060(14) 0.8640(11) -0.0233(5) 0.055(3) Uani 1 1 d . . . . .
H4A H 0.850781 0.826927 -0.051859 0.082 Uiso 1 1 calc GR . . . .
H4B H 0.869218 0.935582 -0.009091 0.082 Uiso 1 1 calc GR . . . .
H4C H 0.705102 0.897190 -0.034359 0.082 Uiso 1 1 calc GR . . . .
C5 C 0.7651(15) 0.6402(12) 0.1978(6) 0.060(3) Uani 1 1 d . . . . .
C6 C 0.772(2) 0.7002(17) 0.2473(6) 0.092(5) Uani 1 1 d . . . . .
H6A H 0.685515 0.758654 0.248691 0.138 Uiso 1 1 calc GR . . . .
H6B H 0.865396 0.750082 0.253695 0.138 Uiso 1 1 calc GR . . . .
H6C H 0.768929 0.632041 0.272639 0.138 Uiso 1 1 calc GR . . . .
B1 B 0.7357(16) 0.3254(13) 0.1254(5) 0.051(3) Uani 1 1 d . . . . .
B2 B 0.8965(16) 0.2129(13) 0.1302(5) 0.048(3) Uani 1 1 d . . . . .
H2 H 1.014434 0.247398 0.126929 0.058 Uiso 1 1 calc R . . . .
B3 B 0.8264(16) 0.0572(13) 0.1047(5) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.900306 -0.009483 0.084966 0.060 Uiso 1 1 calc R . . . .
B4 B 0.6327(14) 0.0731(12) 0.0844(4) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.581065 0.016725 0.051262 0.050 Uiso 1 1 calc R . . . .
B5 B 0.5752(15) 0.2369(13) 0.0967(5) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.485417 0.286976 0.071321 0.057 Uiso 1 1 calc R . . . .
B6 B 0.5984(17) 0.2662(14) 0.1641(5) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.524501 0.333329 0.183726 0.066 Uiso 1 1 calc R . . . .
B7 B 0.7999(16) 0.2494(12) 0.1844(5) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.855905 0.305438 0.216947 0.062 Uiso 1 1 calc R . . . .
B8 B 0.8552(17) 0.0816(14) 0.1707(5) 0.056(3) Uani 1 1 d . . . . .
H8 H 0.946577 0.029486 0.194641 0.067 Uiso 1 1 calc R . . . .
B9 B 0.6884(18) -0.0049(14) 0.1422(5) 0.055(3) Uani 1 1 d . . . . .
H9 H 0.671565 -0.111900 0.148196 0.066 Uiso 1 1 calc R . . . .
B10 B 0.5296(17) 0.1084(14) 0.1371(5) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.410698 0.074820 0.139166 0.066 Uiso 1 1 calc R . . . .
B11 B 0.6707(19) 0.1172(13) 0.1906(6) 0.058(4) Uani 1 1 d . . . . .
N3 N 0.2397(12) 0.6778(11) 0.0933(4) 0.060(3) Uani 1 1 d . . . . .
H3A H 0.206842 0.712860 0.059330 0.073 Uiso 1 1 calc R . . . .
C7 C 0.4036(19) 0.690(3) 0.1012(8) 0.146(10) Uani 1 1 d . . . . .
H7A H 0.435322 0.698879 0.136910 0.219 Uiso 1 1 calc GR . . . .
H7B H 0.435430 0.766810 0.083485 0.219 Uiso 1 1 calc GR . . . .
H7C H 0.450004 0.611822 0.088404 0.219 Uiso 1 1 calc GR . . . .
C8 C 0.184(3) 0.5334(16) 0.0946(6) 0.113(7) Uani 1 1 d . . . . .
H8A H 0.237208 0.488742 0.123393 0.169 Uiso 1 1 calc GR . . . .
H8B H 0.205465 0.489091 0.063882 0.169 Uiso 1 1 calc GR . . . .
H8C H 0.075768 0.531975 0.097290 0.169 Uiso 1 1 calc GR . . . .
C9 C 0.162(3) 0.753(2) 0.1290(7) 0.129(8) Uani 1 1 d . . . . .
H9A H 0.052604 0.746176 0.120310 0.193 Uiso 1 1 calc GR . . . .
H9B H 0.191883 0.844858 0.127728 0.193 Uiso 1 1 calc GR . . . .
H9C H 0.188135 0.719082 0.162664 0.193 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 O1 2.059(8) . ?
Pd1 N1 2.244(10) . ?
Pd1 N2 1.995(12) . ?
Pd1 B1 2.010(14) . ?
Br1 B11 1.987(14) . ?
O1 C2 1.267(13) . ?
O2 C2 1.244(13) . ?
N1 C3 1.115(15) . ?
N2 C5 1.133(16) . ?
C1 C2 1.524(15) . ?
C1 B1 1.711(16) . ?
C1 B2 1.705(16) . ?
C1 B3 1.683(16) . ?
C1 B4 1.676(15) . ?
C1 B5 1.679(17) . ?
C3 C4 1.441(16) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.436(19) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
B1 B2 1.799(19) . ?
B1 B5 1.766(18) . ?
B1 B6 1.76(2) . ?
B1 B7 1.774(19) . ?
B2 H2 1.1000 . ?
B2 B3 1.788(18) . ?
B2 B7 1.77(2) . ?
B2 B8 1.759(19) . ?
B3 H3 1.1000 . ?
B3 B4 1.731(18) . ?
B3 B8 1.751(19) . ?
B3 B9 1.75(2) . ?
B4 H4 1.1000 . ?
B4 B5 1.761(18) . ?
B4 B9 1.740(17) . ?
B4 B10 1.770(19) . ?
B5 H5 1.1000 . ?
B5 B6 1.797(18) . ?
B5 B10 1.747(18) . ?
B6 H6 1.1000 . ?
B6 B7 1.80(2) . ?
B6 B10 1.82(2) . ?
B6 B11 1.74(2) . ?
B7 H7 1.1000 . ?
B7 B8 1.802(19) . ?
B7 B11 1.762(18) . ?
B8 H8 1.1000 . ?
B8 B9 1.80(2) . ?
B8 B11 1.78(2) . ?
B9 H9 1.1000 . ?
B9 B10 1.79(2) . ?
B9 B11 1.790(19) . ?
B10 H10 1.1000 . ?
B10 B11 1.78(2) . ?
N3 H3A 0.9800 . ?
N3 C7 1.433(18) . ?
N3 C8 1.53(2) . ?
N3 C9 1.43(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 N1 87.7(4) . . ?
N2 Pd1 O1 172.5(4) . . ?
N2 Pd1 N1 98.3(4) . . ?
N2 Pd1 B1 89.7(5) . . ?
B1 Pd1 O1 84.6(4) . . ?
B1 Pd1 N1 171.2(5) . . ?
C2 O1 Pd1 119.5(7) . . ?
C3 N1 Pd1 171.3(11) . . ?
C5 N2 Pd1 177.4(11) . . ?
C2 C1 B1 109.9(8) . . ?
C2 C1 B2 116.0(9) . . ?
C2 C1 B3 124.2(9) . . ?
C2 C1 B4 121.9(9) . . ?
C2 C1 B5 113.1(9) . . ?
B2 C1 B1 63.5(7) . . ?
B3 C1 B1 116.0(9) . . ?
B3 C1 B2 63.7(7) . . ?
B4 C1 B1 115.6(9) . . ?
B4 C1 B2 115.6(8) . . ?
B4 C1 B3 62.0(7) . . ?
B4 C1 B5 63.3(7) . . ?
B5 C1 B1 62.8(7) . . ?
B5 C1 B2 115.9(9) . . ?
B5 C1 B3 115.0(9) . . ?
O1 C2 C1 117.6(10) . . ?
O2 C2 O1 122.0(10) . . ?
O2 C2 C1 120.4(10) . . ?
N1 C3 C4 178.1(14) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 178.3(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 B1 Pd1 108.3(8) . . ?
C1 B1 B2 58.1(7) . . ?
C1 B1 B5 57.7(7) . . ?
C1 B1 B6 105.1(9) . . ?
C1 B1 B7 103.9(9) . . ?
B2 B1 Pd1 115.9(9) . . ?
B5 B1 Pd1 113.5(8) . . ?
B5 B1 B2 107.2(9) . . ?
B5 B1 B7 109.0(9) . . ?
B6 B1 Pd1 133.7(9) . . ?
B6 B1 B2 108.8(10) . . ?
B6 B1 B5 61.3(8) . . ?
B6 B1 B7 61.1(8) . . ?
B7 B1 Pd1 135.8(8) . . ?
B7 B1 B2 59.5(8) . . ?
C1 B2 B1 58.4(7) . . ?
C1 B2 H2 125.8 . . ?
C1 B2 B3 57.6(7) . . ?
C1 B2 B7 104.2(9) . . ?
C1 B2 B8 103.2(9) . . ?
B1 B2 H2 122.0 . . ?
B3 B2 B1 106.8(9) . . ?
B3 B2 H2 122.3 . . ?
B7 B2 B1 59.5(8) . . ?
B7 B2 H2 121.8 . . ?
B7 B2 B3 108.1(9) . . ?
B8 B2 B1 107.9(10) . . ?
B8 B2 H2 122.5 . . ?
B8 B2 B3 59.1(7) . . ?
B8 B2 B7 61.3(8) . . ?
C1 B3 B2 58.8(7) . . ?
C1 B3 H3 125.2 . . ?
C1 B3 B4 58.8(7) . . ?
C1 B3 B8 104.5(9) . . ?
C1 B3 B9 104.7(10) . . ?
B2 B3 H3 121.1 . . ?
B4 B3 B2 108.8(9) . . ?
B4 B3 H3 120.9 . . ?
B4 B3 B8 109.4(10) . . ?
B4 B3 B9 59.9(8) . . ?
B8 B3 B2 59.6(8) . . ?
B8 B3 H3 121.8 . . ?
B8 B3 B9 61.7(8) . . ?
B9 B3 B2 109.2(10) . . ?
B9 B3 H3 121.6 . . ?
C1 B4 B3 59.2(7) . . ?
C1 B4 H4 124.9 . . ?
C1 B4 B5 58.4(7) . . ?
C1 B4 B9 105.5(9) . . ?
C1 B4 B10 104.6(8) . . ?
B3 B4 H4 120.5 . . ?
B3 B4 B5 108.6(9) . . ?
B3 B4 B9 60.6(8) . . ?
B3 B4 B10 109.7(9) . . ?
B5 B4 H4 121.7 . . ?
B5 B4 B10 59.3(7) . . ?
B9 B4 H4 121.4 . . ?
B9 B4 B5 108.6(9) . . ?
B9 B4 B10 61.4(8) . . ?
B10 B4 H4 121.9 . . ?
C1 B5 B1 59.5(7) . . ?
C1 B5 B4 58.3(7) . . ?
C1 B5 H5 124.8 . . ?
C1 B5 B6 104.8(9) . . ?
C1 B5 B10 105.4(9) . . ?
B1 B5 H5 121.1 . . ?
B1 B5 B6 59.2(8) . . ?
B4 B5 B1 108.7(9) . . ?
B4 B5 H5 121.1 . . ?
B4 B5 B6 109.3(9) . . ?
B6 B5 H5 121.9 . . ?
B10 B5 B1 109.3(10) . . ?
B10 B5 B4 60.6(7) . . ?
B10 B5 H5 121.1 . . ?
B10 B5 B6 61.6(8) . . ?
B1 B6 B5 59.5(7) . . ?
B1 B6 H6 122.4 . . ?
B1 B6 B7 59.8(8) . . ?
B1 B6 B10 106.6(9) . . ?
B5 B6 H6 123.8 . . ?
B5 B6 B10 57.8(7) . . ?
B7 B6 B5 106.7(9) . . ?
B7 B6 H6 121.6 . . ?
B7 B6 B10 108.1(10) . . ?
B10 B6 H6 122.3 . . ?
B11 B6 B1 106.4(10) . . ?
B11 B6 B5 104.8(10) . . ?
B11 B6 H6 123.0 . . ?
B11 B6 B7 59.7(8) . . ?
B11 B6 B10 59.9(8) . . ?
B1 B7 B6 59.0(8) . . ?
B1 B7 H7 122.8 . . ?
B1 B7 B8 107.1(9) . . ?
B2 B7 B1 60.9(8) . . ?
B2 B7 B6 108.3(9) . . ?
B2 B7 H7 121.7 . . ?
B2 B7 B8 58.9(8) . . ?
B6 B7 H7 122.0 . . ?
B6 B7 B8 107.7(9) . . ?
B8 B7 H7 122.0 . . ?
B11 B7 B1 104.9(10) . . ?
B11 B7 B2 106.4(9) . . ?
B11 B7 B6 58.7(8) . . ?
B11 B7 H7 123.5 . . ?
B11 B7 B8 60.1(8) . . ?
B2 B8 B7 59.7(8) . . ?
B2 B8 H8 121.7 . . ?
B2 B8 B9 108.5(9) . . ?
B2 B8 B11 106.1(10) . . ?
B3 B8 B2 61.2(7) . . ?
B3 B8 B7 108.5(9) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 59.2(7) . . ?
B3 B8 B11 106.2(10) . . ?
B7 B8 H8 121.6 . . ?
B9 B8 B7 108.3(10) . . ?
B9 B8 H8 121.4 . . ?
B11 B8 B7 58.9(8) . . ?
B11 B8 H8 123.5 . . ?
B11 B8 B9 60.0(8) . . ?
B3 B9 B8 59.1(8) . . ?
B3 B9 H9 122.7 . . ?
B3 B9 B10 107.8(9) . . ?
B3 B9 B11 105.9(10) . . ?
B4 B9 B3 59.4(7) . . ?
B4 B9 B8 106.9(9) . . ?
B4 B9 H9 122.5 . . ?
B4 B9 B10 60.2(7) . . ?
B4 B9 B11 106.3(9) . . ?
B8 B9 H9 121.9 . . ?
B10 B9 B8 108.3(10) . . ?
B10 B9 H9 121.2 . . ?
B11 B9 B8 59.7(8) . . ?
B11 B9 H9 123.1 . . ?
B11 B9 B10 59.6(8) . . ?
B4 B10 B6 108.0(9) . . ?
B4 B10 B9 58.5(7) . . ?
B4 B10 H10 122.6 . . ?
B4 B10 B11 105.4(10) . . ?
B5 B10 B4 60.1(7) . . ?
B5 B10 B6 60.5(7) . . ?
B5 B10 B9 107.0(10) . . ?
B5 B10 H10 122.3 . . ?
B5 B10 B11 105.3(9) . . ?
B6 B10 H10 121.7 . . ?
B9 B10 B6 107.6(10) . . ?
B9 B10 H10 122.1 . . ?
B11 B10 B6 58.0(8) . . ?
B11 B10 B9 60.2(8) . . ?
B11 B10 H10 123.9 . . ?
B6 B11 Br1 121.8(9) . . ?
B6 B11 B7 61.6(8) . . ?
B6 B11 B8 110.9(10) . . ?
B6 B11 B9 111.0(10) . . ?
B6 B11 B10 62.1(8) . . ?
B7 B11 Br1 122.0(9) . . ?
B7 B11 B8 61.1(8) . . ?
B7 B11 B9 110.4(10) . . ?
B7 B11 B10 111.3(10) . . ?
B8 B11 Br1 119.7(10) . . ?
B8 B11 B9 60.3(8) . . ?
B9 B11 Br1 117.8(8) . . ?
B10 B11 Br1 119.5(9) . . ?
B10 B11 B8 109.3(10) . . ?
B10 B11 B9 60.2(8) . . ?
C7 N3 H3A 107.3 . . ?
C7 N3 C8 113.0(16) . . ?
C7 N3 C9 113.4(16) . . ?
C8 N3 H3A 107.3 . . ?
C9 N3 H3A 107.3 . . ?
C9 N3 C8 108.3(14) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C2 O2 -173.3(9) . . . . ?
Pd1 O1 C2 C1 5.1(14) . . . . ?
Pd1 B1 B2 C1 -96.2(9) . . . . ?
Pd1 B1 B2 B3 -128.7(9) . . . . ?
Pd1 B1 B2 B7 129.8(9) . . . . ?
Pd1 B1 B2 B8 169.0(8) . . . . ?
Pd1 B1 B5 C1 97.4(9) . . . . ?
Pd1 B1 B5 B4 129.9(8) . . . . ?
Pd1 B1 B5 B6 -128.3(10) . . . . ?
Pd1 B1 B5 B10 -165.6(8) . . . . ?
Pd1 B1 B6 B5 96.1(12) . . . . ?
Pd1 B1 B6 B7 -127.3(12) . . . . ?
Pd1 B1 B6 B10 131.1(11) . . . . ?
Pd1 B1 B6 B11 -166.1(10) . . . . ?
Pd1 B1 B7 B2 -97.0(13) . . . . ?
Pd1 B1 B7 B6 124.3(14) . . . . ?
Pd1 B1 B7 B8 -134.9(11) . . . . ?
Pd1 B1 B7 B11 162.3(11) . . . . ?
C1 B1 B2 B3 -32.5(8) . . . . ?
C1 B1 B2 B7 -134.1(9) . . . . ?
C1 B1 B2 B8 -94.8(9) . . . . ?
C1 B1 B5 B4 32.4(8) . . . . ?
C1 B1 B5 B6 134.2(9) . . . . ?
C1 B1 B5 B10 96.9(10) . . . . ?
C1 B1 B6 B5 -38.9(8) . . . . ?
C1 B1 B6 B7 97.8(9) . . . . ?
C1 B1 B6 B10 -3.9(12) . . . . ?
C1 B1 B6 B11 58.9(11) . . . . ?
C1 B1 B7 B2 38.9(8) . . . . ?
C1 B1 B7 B6 -99.8(10) . . . . ?
C1 B1 B7 B8 0.9(12) . . . . ?
C1 B1 B7 B11 -61.8(11) . . . . ?
C1 B2 B3 B4 -32.1(8) . . . . ?
C1 B2 B3 B8 -134.0(10) . . . . ?
C1 B2 B3 B9 -95.9(10) . . . . ?
C1 B2 B7 B1 -39.1(8) . . . . ?
C1 B2 B7 B6 -2.6(11) . . . . ?
C1 B2 B7 B8 97.5(9) . . . . ?
C1 B2 B7 B11 59.1(11) . . . . ?
C1 B2 B8 B3 38.6(8) . . . . ?
C1 B2 B8 B7 -99.1(10) . . . . ?
C1 B2 B8 B9 1.7(12) . . . . ?
C1 B2 B8 B11 -61.4(11) . . . . ?
C1 B3 B4 B5 -32.5(8) . . . . ?
C1 B3 B4 B9 -133.9(9) . . . . ?
C1 B3 B4 B10 -95.6(9) . . . . ?
C1 B3 B8 B2 -39.4(9) . . . . ?
C1 B3 B8 B7 -1.6(13) . . . . ?
C1 B3 B8 B9 99.1(10) . . . . ?
C1 B3 B8 B11 60.3(11) . . . . ?
C1 B3 B9 B4 39.6(8) . . . . ?
C1 B3 B9 B8 -98.8(10) . . . . ?
C1 B3 B9 B10 2.4(12) . . . . ?
C1 B3 B9 B11 -60.2(12) . . . . ?
C1 B4 B5 B1 -32.9(8) . . . . ?
C1 B4 B5 B6 -95.9(9) . . . . ?
C1 B4 B5 B10 -135.1(9) . . . . ?
C1 B4 B9 B3 -40.0(8) . . . . ?
C1 B4 B9 B8 -3.4(12) . . . . ?
C1 B4 B9 B10 98.4(9) . . . . ?
C1 B4 B9 B11 59.2(11) . . . . ?
C1 B4 B10 B5 38.4(8) . . . . ?
C1 B4 B10 B6 0.1(12) . . . . ?
C1 B4 B10 B9 -99.9(9) . . . . ?
C1 B4 B10 B11 -60.7(10) . . . . ?
C1 B5 B6 B1 39.7(8) . . . . ?
C1 B5 B6 B7 1.4(11) . . . . ?
C1 B5 B6 B10 -99.8(10) . . . . ?
C1 B5 B6 B11 -60.9(11) . . . . ?
C1 B5 B10 B4 -38.5(8) . . . . ?
C1 B5 B10 B6 98.8(10) . . . . ?
C1 B5 B10 B9 -2.2(12) . . . . ?
C1 B5 B10 B11 60.7(11) . . . . ?
C2 C1 B1 Pd1 -0.3(11) . . . . ?
C2 C1 B1 B2 -109.9(10) . . . . ?
C2 C1 B1 B5 106.5(10) . . . . ?
C2 C1 B1 B6 147.1(9) . . . . ?
C2 C1 B1 B7 -149.6(9) . . . . ?
C2 C1 B2 B1 100.4(10) . . . . ?
C2 C1 B2 B3 -117.2(11) . . . . ?
C2 C1 B2 B7 140.1(9) . . . . ?
C2 C1 B2 B8 -156.6(9) . . . . ?
C2 C1 B3 B2 104.8(11) . . . . ?
C2 C1 B3 B4 -111.2(11) . . . . ?
C2 C1 B3 B8 144.7(10) . . . . ?
C2 C1 B3 B9 -151.4(10) . . . . ?
C2 C1 B4 B3 114.8(11) . . . . ?
C2 C1 B4 B5 -101.9(11) . . . . ?
C2 C1 B4 B9 155.5(10) . . . . ?
C2 C1 B4 B10 -140.7(10) . . . . ?
C2 C1 B5 B1 -101.4(10) . . . . ?
C2 C1 B5 B4 115.3(10) . . . . ?
C2 C1 B5 B6 -140.9(9) . . . . ?
C2 C1 B5 B10 155.0(9) . . . . ?
B1 C1 C2 O1 -3.0(14) . . . . ?
B1 C1 C2 O2 175.4(11) . . . . ?
B1 C1 B2 B3 142.4(10) . . . . ?
B1 C1 B2 B7 39.7(8) . . . . ?
B1 C1 B2 B8 103.0(10) . . . . ?
B1 C1 B3 B2 -37.4(10) . . . . ?
B1 C1 B3 B4 106.5(10) . . . . ?
B1 C1 B3 B8 2.4(13) . . . . ?
B1 C1 B3 B9 66.4(12) . . . . ?
B1 C1 B4 B3 -107.2(10) . . . . ?
B1 C1 B4 B5 36.1(9) . . . . ?
B1 C1 B4 B9 -66.5(11) . . . . ?
B1 C1 B4 B10 -2.8(12) . . . . ?
B1 C1 B5 B4 -143.3(9) . . . . ?
B1 C1 B5 B6 -39.5(8) . . . . ?
B1 C1 B5 B10 -103.7(10) . . . . ?
B1 B2 B3 C1 32.9(8) . . . . ?
B1 B2 B3 B4 0.8(12) . . . . ?
B1 B2 B3 B8 -101.1(10) . . . . ?
B1 B2 B3 B9 -63.0(12) . . . . ?
B1 B2 B7 B6 36.6(9) . . . . ?
B1 B2 B7 B8 136.6(10) . . . . ?
B1 B2 B7 B11 98.3(10) . . . . ?
B1 B2 B8 B3 99.2(10) . . . . ?
B1 B2 B8 B7 -38.5(9) . . . . ?
B1 B2 B8 B9 62.4(12) . . . . ?
B1 B2 B8 B11 -0.7(12) . . . . ?
B1 B5 B6 B7 -38.3(8) . . . . ?
B1 B5 B6 B10 -139.5(10) . . . . ?
B1 B5 B6 B11 -100.5(11) . . . . ?
B1 B5 B10 B4 -101.1(10) . . . . ?
B1 B5 B10 B6 36.2(9) . . . . ?
B1 B5 B10 B9 -64.8(12) . . . . ?
B1 B5 B10 B11 -1.9(13) . . . . ?
B1 B6 B7 B2 -37.4(9) . . . . ?
B1 B6 B7 B8 -99.7(10) . . . . ?
B1 B6 B7 B11 -135.8(10) . . . . ?
B1 B6 B10 B4 2.4(13) . . . . ?
B1 B6 B10 B5 -35.7(9) . . . . ?
B1 B6 B10 B9 64.2(12) . . . . ?
B1 B6 B10 B11 99.7(11) . . . . ?
B1 B6 B11 Br1 150.9(9) . . . . ?
B1 B6 B11 B7 38.9(9) . . . . ?
B1 B6 B11 B8 1.5(13) . . . . ?
B1 B6 B11 B9 -63.6(13) . . . . ?
B1 B6 B11 B10 -100.0(10) . . . . ?
B1 B7 B8 B2 38.9(9) . . . . ?
B1 B7 B8 B3 0.4(13) . . . . ?
B1 B7 B8 B9 -62.3(12) . . . . ?
B1 B7 B8 B11 -97.7(10) . . . . ?
B1 B7 B11 Br1 -149.8(10) . . . . ?
B1 B7 B11 B6 -38.2(9) . . . . ?
B1 B7 B11 B8 101.4(10) . . . . ?
B1 B7 B11 B9 65.3(13) . . . . ?
B1 B7 B11 B10 0.4(13) . . . . ?
B2 C1 C2 O1 -72.5(13) . . . . ?
B2 C1 C2 O2 105.9(12) . . . . ?
B2 C1 B1 Pd1 109.6(9) . . . . ?
B2 C1 B1 B5 -143.6(9) . . . . ?
B2 C1 B1 B6 -103.0(10) . . . . ?
B2 C1 B1 B7 -39.6(9) . . . . ?
B2 C1 B3 B4 144.0(9) . . . . ?
B2 C1 B3 B8 39.8(9) . . . . ?
B2 C1 B3 B9 103.8(10) . . . . ?
B2 C1 B4 B3 -35.8(9) . . . . ?
B2 C1 B4 B5 107.5(10) . . . . ?
B2 C1 B4 B9 4.9(12) . . . . ?
B2 C1 B4 B10 68.7(11) . . . . ?
B2 C1 B5 B1 36.2(9) . . . . ?
B2 C1 B5 B4 -107.1(9) . . . . ?
B2 C1 B5 B6 -3.3(12) . . . . ?
B2 C1 B5 B10 -67.4(11) . . . . ?
B2 B1 B5 C1 -31.8(8) . . . . ?
B2 B1 B5 B4 0.6(12) . . . . ?
B2 B1 B5 B6 102.4(10) . . . . ?
B2 B1 B5 B10 65.1(12) . . . . ?
B2 B1 B6 B5 -99.7(10) . . . . ?
B2 B1 B6 B7 36.9(9) . . . . ?
B2 B1 B6 B10 -64.7(12) . . . . ?
B2 B1 B6 B11 -1.9(12) . . . . ?
B2 B1 B7 B6 -138.7(9) . . . . ?
B2 B1 B7 B8 -38.0(9) . . . . ?
B2 B1 B7 B11 -100.7(10) . . . . ?
B2 B3 B4 C1 32.1(8) . . . . ?
B2 B3 B4 B5 -0.4(12) . . . . ?
B2 B3 B4 B9 -101.8(10) . . . . ?
B2 B3 B4 B10 -63.5(11) . . . . ?
B2 B3 B8 B7 37.8(9) . . . . ?
B2 B3 B8 B9 138.5(10) . . . . ?
B2 B3 B8 B11 99.8(10) . . . . ?
B2 B3 B9 B4 101.2(10) . . . . ?
B2 B3 B9 B8 -37.2(9) . . . . ?
B2 B3 B9 B10 63.9(12) . . . . ?
B2 B3 B9 B11 1.4(13) . . . . ?
B2 B7 B8 B3 -38.5(9) . . . . ?
B2 B7 B8 B9 -101.2(10) . . . . ?
B2 B7 B8 B11 -136.6(10) . . . . ?
B2 B7 B11 Br1 146.7(10) . . . . ?
B2 B7 B11 B6 -101.7(10) . . . . ?
B2 B7 B11 B8 37.8(9) . . . . ?
B2 B7 B11 B9 1.8(13) . . . . ?
B2 B7 B11 B10 -63.2(13) . . . . ?
B2 B8 B9 B3 37.7(9) . . . . ?
B2 B8 B9 B4 1.0(13) . . . . ?
B2 B8 B9 B10 -62.4(12) . . . . ?
B2 B8 B9 B11 -98.2(11) . . . . ?
B2 B8 B11 Br1 -150.6(8) . . . . ?
B2 B8 B11 B6 -0.5(13) . . . . ?
B2 B8 B11 B7 -38.1(9) . . . . ?
B2 B8 B11 B9 102.5(10) . . . . ?
B2 B8 B11 B10 66.1(11) . . . . ?
B3 C1 C2 O1 -147.2(11) . . . . ?
B3 C1 C2 O2 31.2(16) . . . . ?
B3 C1 B1 Pd1 147.1(8) . . . . ?
B3 C1 B1 B2 37.5(10) . . . . ?
B3 C1 B1 B5 -106.1(10) . . . . ?
B3 C1 B1 B6 -65.5(12) . . . . ?
B3 C1 B1 B7 -2.2(13) . . . . ?
B3 C1 B2 B1 -142.4(10) . . . . ?
B3 C1 B2 B7 -102.7(10) . . . . ?
B3 C1 B2 B8 -39.4(9) . . . . ?
B3 C1 B4 B5 143.3(9) . . . . ?
B3 C1 B4 B9 40.7(9) . . . . ?
B3 C1 B4 B10 104.5(10) . . . . ?
B3 C1 B5 B1 107.7(10) . . . . ?
B3 C1 B5 B4 -35.6(9) . . . . ?
B3 C1 B5 B6 68.2(11) . . . . ?
B3 C1 B5 B10 4.0(12) . . . . ?
B3 B2 B7 B1 -99.2(10) . . . . ?
B3 B2 B7 B6 -62.6(11) . . . . ?
B3 B2 B7 B8 37.5(9) . . . . ?
B3 B2 B7 B11 -0.9(12) . . . . ?
B3 B2 B8 B7 -137.7(10) . . . . ?
B3 B2 B8 B9 -36.9(9) . . . . ?
B3 B2 B8 B11 -100.0(10) . . . . ?
B3 B4 B5 C1 32.8(8) . . . . ?
B3 B4 B5 B1 -0.2(12) . . . . ?
B3 B4 B5 B6 -63.1(11) . . . . ?
B3 B4 B5 B10 -102.3(10) . . . . ?
B3 B4 B9 B8 36.6(9) . . . . ?
B3 B4 B9 B10 138.4(10) . . . . ?
B3 B4 B9 B11 99.2(11) . . . . ?
B3 B4 B10 B5 100.4(10) . . . . ?
B3 B4 B10 B6 62.1(12) . . . . ?
B3 B4 B10 B9 -37.9(9) . . . . ?
B3 B4 B10 B11 1.3(12) . . . . ?
B3 B8 B9 B4 -36.7(9) . . . . ?
B3 B8 B9 B10 -100.2(10) . . . . ?
B3 B8 B9 B11 -136.0(10) . . . . ?
B3 B8 B11 Br1 145.4(8) . . . . ?
B3 B8 B11 B6 -64.5(12) . . . . ?
B3 B8 B11 B7 -102.2(10) . . . . ?
B3 B8 B11 B9 38.4(9) . . . . ?
B3 B8 B11 B10 2.1(12) . . . . ?
B3 B9 B10 B4 36.9(9) . . . . ?
B3 B9 B10 B5 -0.1(13) . . . . ?
B3 B9 B10 B6 -63.8(12) . . . . ?
B3 B9 B10 B11 -98.4(10) . . . . ?
B3 B9 B11 Br1 -148.5(9) . . . . ?
B3 B9 B11 B6 64.4(13) . . . . ?
B3 B9 B11 B7 -2.0(14) . . . . ?
B3 B9 B11 B8 -38.3(9) . . . . ?
B3 B9 B11 B10 101.6(10) . . . . ?
B4 C1 C2 O1 137.0(11) . . . . ?
B4 C1 C2 O2 -44.6(16) . . . . ?
B4 C1 B1 Pd1 -143.1(8) . . . . ?
B4 C1 B1 B2 107.3(9) . . . . ?
B4 C1 B1 B5 -36.3(9) . . . . ?
B4 C1 B1 B6 4.3(12) . . . . ?
B4 C1 B1 B7 67.7(11) . . . . ?
B4 C1 B2 B1 -107.2(10) . . . . ?
B4 C1 B2 B3 35.2(9) . . . . ?
B4 C1 B2 B7 -67.5(11) . . . . ?
B4 C1 B2 B8 -4.2(12) . . . . ?
B4 C1 B3 B2 -144.0(9) . . . . ?
B4 C1 B3 B8 -104.1(10) . . . . ?
B4 C1 B3 B9 -40.2(8) . . . . ?
B4 C1 B5 B1 143.3(9) . . . . ?
B4 C1 B5 B6 103.8(9) . . . . ?
B4 C1 B5 B10 39.7(8) . . . . ?
B4 B3 B8 B2 -101.0(10) . . . . ?
B4 B3 B8 B7 -63.2(12) . . . . ?
B4 B3 B8 B9 37.6(9) . . . . ?
B4 B3 B8 B11 -1.2(12) . . . . ?
B4 B3 B9 B8 -138.4(10) . . . . ?
B4 B3 B9 B10 -37.2(9) . . . . ?
B4 B3 B9 B11 -99.8(10) . . . . ?
B4 B5 B6 B1 100.7(10) . . . . ?
B4 B5 B6 B7 62.4(11) . . . . ?
B4 B5 B6 B10 -38.7(9) . . . . ?
B4 B5 B6 B11 0.2(13) . . . . ?
B4 B5 B10 B6 137.3(10) . . . . ?
B4 B5 B10 B9 36.3(9) . . . . ?
B4 B5 B10 B11 99.2(10) . . . . ?
B4 B9 B10 B5 -37.0(9) . . . . ?
B4 B9 B10 B6 -100.7(10) . . . . ?
B4 B9 B10 B11 -135.3(10) . . . . ?
B4 B9 B11 Br1 149.4(9) . . . . ?
B4 B9 B11 B6 2.3(14) . . . . ?
B4 B9 B11 B7 -64.1(13) . . . . ?
B4 B9 B11 B8 -100.4(10) . . . . ?
B4 B9 B11 B10 39.5(9) . . . . ?
B4 B10 B11 Br1 -145.5(8) . . . . ?
B4 B10 B11 B6 101.9(10) . . . . ?
B4 B10 B11 B7 63.5(12) . . . . ?
B4 B10 B11 B8 -2.1(12) . . . . ?
B4 B10 B11 B9 -38.5(8) . . . . ?
B5 C1 C2 O1 65.0(13) . . . . ?
B5 C1 C2 O2 -116.6(12) . . . . ?
B5 C1 B1 Pd1 -106.8(9) . . . . ?
B5 C1 B1 B2 143.6(9) . . . . ?
B5 C1 B1 B6 40.6(9) . . . . ?
B5 C1 B1 B7 103.9(10) . . . . ?
B5 C1 B2 B1 -35.9(9) . . . . ?
B5 C1 B2 B3 106.5(10) . . . . ?
B5 C1 B2 B7 3.8(12) . . . . ?
B5 C1 B2 B8 67.1(11) . . . . ?
B5 C1 B3 B2 -107.9(10) . . . . ?
B5 C1 B3 B4 36.1(9) . . . . ?
B5 C1 B3 B8 -68.1(11) . . . . ?
B5 C1 B3 B9 -4.1(12) . . . . ?
B5 C1 B4 B3 -143.3(9) . . . . ?
B5 C1 B4 B9 -102.6(9) . . . . ?
B5 C1 B4 B10 -38.8(8) . . . . ?
B5 B1 B2 C1 31.7(8) . . . . ?
B5 B1 B2 B3 -0.9(12) . . . . ?
B5 B1 B2 B7 -102.4(10) . . . . ?
B5 B1 B2 B8 -63.1(11) . . . . ?
B5 B1 B6 B7 136.6(10) . . . . ?
B5 B1 B6 B10 35.0(9) . . . . ?
B5 B1 B6 B11 97.8(10) . . . . ?
B5 B1 B7 B2 99.2(10) . . . . ?
B5 B1 B7 B6 -39.6(9) . . . . ?
B5 B1 B7 B8 61.2(12) . . . . ?
B5 B1 B7 B11 -1.5(13) . . . . ?
B5 B4 B9 B3 -101.3(10) . . . . ?
B5 B4 B9 B8 -64.7(12) . . . . ?
B5 B4 B9 B10 37.1(9) . . . . ?
B5 B4 B9 B11 -2.1(12) . . . . ?
B5 B4 B10 B6 -38.4(9) . . . . ?
B5 B4 B10 B9 -138.4(10) . . . . ?
B5 B4 B10 B11 -99.1(10) . . . . ?
B5 B6 B7 B1 38.2(8) . . . . ?
B5 B6 B7 B2 0.8(12) . . . . ?
B5 B6 B7 B8 -61.5(12) . . . . ?
B5 B6 B7 B11 -97.7(10) . . . . ?
B5 B6 B10 B4 38.2(9) . . . . ?
B5 B6 B10 B9 99.9(10) . . . . ?
B5 B6 B10 B11 135.4(11) . . . . ?
B5 B6 B11 Br1 -147.1(9) . . . . ?
B5 B6 B11 B7 100.9(10) . . . . ?
B5 B6 B11 B8 63.5(12) . . . . ?
B5 B6 B11 B9 -1.6(13) . . . . ?
B5 B6 B11 B10 -37.9(9) . . . . ?
B5 B10 B11 Br1 151.9(9) . . . . ?
B5 B10 B11 B6 39.3(9) . . . . ?
B5 B10 B11 B7 0.9(14) . . . . ?
B5 B10 B11 B8 -64.7(12) . . . . ?
B5 B10 B11 B9 -101.0(10) . . . . ?
B6 B1 B2 C1 96.5(10) . . . . ?
B6 B1 B2 B3 63.9(11) . . . . ?
B6 B1 B2 B7 -37.6(9) . . . . ?
B6 B1 B2 B8 1.7(12) . . . . ?
B6 B1 B5 C1 -134.2(9) . . . . ?
B6 B1 B5 B4 -101.8(10) . . . . ?
B6 B1 B5 B10 -37.3(10) . . . . ?
B6 B1 B7 B2 138.7(9) . . . . ?
B6 B1 B7 B8 100.7(10) . . . . ?
B6 B1 B7 B11 38.0(9) . . . . ?
B6 B5 B10 B4 -137.3(10) . . . . ?
B6 B5 B10 B9 -101.0(10) . . . . ?
B6 B5 B10 B11 -38.1(9) . . . . ?
B6 B7 B8 B2 101.1(10) . . . . ?
B6 B7 B8 B3 62.6(12) . . . . ?
B6 B7 B8 B9 -0.2(13) . . . . ?
B6 B7 B8 B11 -35.6(9) . . . . ?
B6 B7 B11 Br1 -111.6(12) . . . . ?
B6 B7 B11 B8 139.6(10) . . . . ?
B6 B7 B11 B9 103.5(11) . . . . ?
B6 B7 B11 B10 38.6(10) . . . . ?
B6 B10 B11 Br1 112.6(11) . . . . ?
B6 B10 B11 B7 -38.4(10) . . . . ?
B6 B10 B11 B8 -104.0(10) . . . . ?
B6 B10 B11 B9 -140.4(10) . . . . ?
B7 B1 B2 C1 134.1(9) . . . . ?
B7 B1 B2 B3 101.5(10) . . . . ?
B7 B1 B2 B8 39.3(9) . . . . ?
B7 B1 B5 C1 -94.7(10) . . . . ?
B7 B1 B5 B4 -62.3(12) . . . . ?
B7 B1 B5 B6 39.5(9) . . . . ?
B7 B1 B5 B10 2.2(13) . . . . ?
B7 B1 B6 B5 -136.6(10) . . . . ?
B7 B1 B6 B10 -101.6(10) . . . . ?
B7 B1 B6 B11 -38.8(9) . . . . ?
B7 B2 B3 C1 95.6(10) . . . . ?
B7 B2 B3 B4 63.5(11) . . . . ?
B7 B2 B3 B8 -38.4(9) . . . . ?
B7 B2 B3 B9 -0.3(13) . . . . ?
B7 B2 B8 B3 137.7(10) . . . . ?
B7 B2 B8 B9 100.8(11) . . . . ?
B7 B2 B8 B11 37.7(9) . . . . ?
B7 B6 B10 B4 -60.6(12) . . . . ?
B7 B6 B10 B5 -98.7(10) . . . . ?
B7 B6 B10 B9 1.2(12) . . . . ?
B7 B6 B10 B11 36.7(9) . . . . ?
B7 B6 B11 Br1 112.0(11) . . . . ?
B7 B6 B11 B8 -37.4(9) . . . . ?
B7 B6 B11 B9 -102.5(11) . . . . ?
B7 B6 B11 B10 -138.9(10) . . . . ?
B7 B8 B9 B3 101.1(10) . . . . ?
B7 B8 B9 B4 64.3(12) . . . . ?
B7 B8 B9 B10 0.9(12) . . . . ?
B7 B8 B9 B11 -34.9(9) . . . . ?
B7 B8 B11 Br1 -112.4(10) . . . . ?
B7 B8 B11 B6 37.7(9) . . . . ?
B7 B8 B11 B9 140.6(10) . . . . ?
B7 B8 B11 B10 104.2(10) . . . . ?
B8 B2 B3 C1 134.0(10) . . . . ?
B8 B2 B3 B4 101.9(11) . . . . ?
B8 B2 B3 B9 38.1(10) . . . . ?
B8 B2 B7 B1 -136.6(10) . . . . ?
B8 B2 B7 B6 -100.1(10) . . . . ?
B8 B2 B7 B11 -38.3(9) . . . . ?
B8 B3 B4 C1 95.6(10) . . . . ?
B8 B3 B4 B5 63.1(11) . . . . ?
B8 B3 B4 B9 -38.3(9) . . . . ?
B8 B3 B4 B10 -0.1(12) . . . . ?
B8 B3 B9 B4 138.4(10) . . . . ?
B8 B3 B9 B10 101.1(10) . . . . ?
B8 B3 B9 B11 38.6(9) . . . . ?
B8 B7 B11 Br1 108.8(12) . . . . ?
B8 B7 B11 B6 -139.6(10) . . . . ?
B8 B7 B11 B9 -36.0(10) . . . . ?
B8 B7 B11 B10 -101.0(11) . . . . ?
B8 B9 B10 B4 99.4(10) . . . . ?
B8 B9 B10 B5 62.4(12) . . . . ?
B8 B9 B10 B6 -1.3(12) . . . . ?
B8 B9 B10 B11 -35.9(9) . . . . ?
B8 B9 B11 Br1 -110.2(11) . . . . ?
B8 B9 B11 B6 102.8(11) . . . . ?
B8 B9 B11 B7 36.4(10) . . . . ?
B8 B9 B11 B10 139.9(10) . . . . ?
B9 B3 B4 C1 133.9(9) . . . . ?
B9 B3 B4 B5 101.4(10) . . . . ?
B9 B3 B4 B10 38.3(9) . . . . ?
B9 B3 B8 B2 -138.5(10) . . . . ?
B9 B3 B8 B7 -100.7(11) . . . . ?
B9 B3 B8 B11 -38.8(9) . . . . ?
B9 B4 B5 C1 97.1(9) . . . . ?
B9 B4 B5 B1 64.2(11) . . . . ?
B9 B4 B5 B6 1.2(12) . . . . ?
B9 B4 B5 B10 -38.0(9) . . . . ?
B9 B4 B10 B5 138.4(10) . . . . ?
B9 B4 B10 B6 100.0(11) . . . . ?
B9 B4 B10 B11 39.3(9) . . . . ?
B9 B8 B11 Br1 107.0(10) . . . . ?
B9 B8 B11 B6 -102.9(11) . . . . ?
B9 B8 B11 B7 -140.6(10) . . . . ?
B9 B8 B11 B10 -36.3(9) . . . . ?
B9 B10 B11 Br1 -107.0(10) . . . . ?
B9 B10 B11 B6 140.4(10) . . . . ?
B9 B10 B11 B7 102.0(11) . . . . ?
B9 B10 B11 B8 36.4(9) . . . . ?
B10 B4 B5 C1 135.1(9) . . . . ?
B10 B4 B5 B1 102.2(10) . . . . ?
B10 B4 B5 B6 39.2(9) . . . . ?
B10 B4 B9 B3 -138.4(10) . . . . ?
B10 B4 B9 B8 -101.8(10) . . . . ?
B10 B4 B9 B11 -39.2(9) . . . . ?
B10 B5 B6 B1 139.5(10) . . . . ?
B10 B5 B6 B7 101.2(10) . . . . ?
B10 B5 B6 B11 38.9(10) . . . . ?
B10 B6 B7 B1 99.0(10) . . . . ?
B10 B6 B7 B2 61.7(11) . . . . ?
B10 B6 B7 B8 -0.6(12) . . . . ?
B10 B6 B7 B11 -36.8(9) . . . . ?
B10 B6 B11 Br1 -109.1(11) . . . . ?
B10 B6 B11 B7 138.9(10) . . . . ?
B10 B6 B11 B8 101.5(11) . . . . ?
B10 B6 B11 B9 36.4(10) . . . . ?
B10 B9 B11 Br1 109.9(11) . . . . ?
B10 B9 B11 B6 -37.1(10) . . . . ?
B10 B9 B11 B7 -103.5(11) . . . . ?
B10 B9 B11 B8 -139.9(10) . . . . ?
B11 B6 B7 B1 135.8(10) . . . . ?
B11 B6 B7 B2 98.4(10) . . . . ?
B11 B6 B7 B8 36.2(9) . . . . ?
B11 B6 B10 B4 -97.2(11) . . . . ?
B11 B6 B10 B5 -135.4(11) . . . . ?
B11 B6 B10 B9 -35.5(9) . . . . ?
B11 B7 B8 B2 136.6(10) . . . . ?
B11 B7 B8 B3 98.1(11) . . . . ?
B11 B7 B8 B9 35.4(9) . . . . ?
B11 B8 B9 B3 136.0(10) . . . . ?
B11 B8 B9 B4 99.3(10) . . . . ?
B11 B8 B9 B10 35.8(9) . . . . ?
B11 B9 B10 B4 135.3(10) . . . . ?
B11 B9 B10 B5 98.3(10) . . . . ?
B11 B9 B10 B6 34.6(9) . . . . ?

_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_wmj18065_0m
_database_code_depnum_ccdc_archive 'CCDC 1886700'
loop_
_audit_author_name
_audit_author_address
'Simon Duttwyler' 'Zhejiang University'
_audit_update_record             
;
2018-12-21 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2018-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 B11 O2, C3 H6 O, C8 H20 N'
_chemical_formula_sum            'C53 H68 B11 N O3'
_chemical_formula_weight         885.99
_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 0.0148 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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   11.9981(3)
_cell_length_b                   20.7041(4)
_cell_length_c                   21.3976(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.9100(10)
_cell_angle_gamma                90
_cell_volume                     5308.52(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8577
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      45.759
_cell_measurement_theta_min      3.599
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1082 before and 0.0544 after correction. The Ratio of minimum to maximum transmission is 0.8500. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50116
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.945
_diffrn_reflns_theta_min         3.599
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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                5609
_reflns_number_total             10024
_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         0.720
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         10024
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0991
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1668P)²+3.2732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2591
_refine_ls_wR_factor_ref         0.3133
_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. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C36' \\sim C37' \\sim C38' \\sim C39' \\sim C40' \\sim C41' \\sim C42': within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H35(0.5) H35A(0.5) C36(0.5) H36(0.5) C37(0.5) C38(0.5) H38(0.5)
 C39(0.5) H39(0.5) C40(0.5) H40(0.5) C41(0.5) H41(0.5) C42(0.5) H42(0.5)
 C36'(0.5) H36'(0.5) C37'(0.5) C42'(0.5) H42'(0.5) C41'(0.5) H41'(0.5)
 C40'(0.5) H40'(0.5) C39'(0.5) H39'(0.5) C38'(0.5) H38'(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B), C47(H47A,H47B), C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C35(H35A), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C36'(H36'), C42'(H42'),
 C41'(H41'), C40'(H40'), C39'(H39'), C38'(H38')
4.c Fitted hexagon refined as free rotating group:
 C37(C38,C39,C40,C41,C42), C37'(C42',C41',C40',C39',C38')
4.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C)
4.e Boron cage BH refined with riding coordinates:
 B6(H6A), B7(H7A), B8(H8A), B9(H9A), B10(H10A), B11(H11A)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.5959(2) 0.27239(18) 0.49871(14) 0.0823(10) Uani 1 1 d . . . . .
O2 O 0.5613(2) 0.22420(19) 0.58506(14) 0.0884(11) Uani 1 1 d . . . . .
C1 C 0.7505(3) 0.24404(15) 0.56487(14) 0.0413(7) Uani 1 1 d . . . . .
C2 C 0.6263(3) 0.24622(15) 0.55144(15) 0.0421(7) Uani 1 1 d . . . . .
C3 C 0.7243(3) 0.3150(2) 0.67953(16) 0.0579(10) Uani 1 1 d . . . . .
H3 H 0.648913 0.300939 0.679095 0.069 Uiso 1 1 calc R . . . .
C4 C 0.7550(4) 0.3606(2) 0.71889(18) 0.0633(10) Uani 1 1 d . . . . .
H4 H 0.827720 0.377627 0.714739 0.076 Uiso 1 1 calc R . . . .
C5 C 0.6898(4) 0.38917(18) 0.76954(17) 0.0616(10) Uani 1 1 d . . . . .
C6 C 0.7315(4) 0.4411(2) 0.8024(2) 0.0752(13) Uani 1 1 d . . . . .
H6 H 0.800239 0.459472 0.791136 0.090 Uiso 1 1 calc R . . . .
C7 C 0.6767(5) 0.4679(2) 0.8517(2) 0.0806(13) Uani 1 1 d . . . . .
H7 H 0.708298 0.503690 0.873983 0.097 Uiso 1 1 calc R . . . .
C8 C 0.5781(5) 0.4429(2) 0.8681(2) 0.0772(13) Uani 1 1 d . . . . .
H8 H 0.539984 0.461257 0.901636 0.093 Uiso 1 1 calc R . . . .
C9 C 0.5336(4) 0.3911(2) 0.8361(2) 0.0749(12) Uani 1 1 d . . . . .
H9 H 0.464620 0.373398 0.847755 0.090 Uiso 1 1 calc R . . . .
C10 C 0.5886(4) 0.3641(2) 0.78656(19) 0.0662(11) Uani 1 1 d . . . . .
H10 H 0.556566 0.328409 0.764347 0.079 Uiso 1 1 calc R . . . .
C11 C 0.7718(3) 0.37927(16) 0.53602(16) 0.0481(8) Uani 1 1 d . . . . .
H11 H 0.698834 0.387302 0.549540 0.058 Uiso 1 1 calc R . . . .
C12 C 0.8174(3) 0.42437(18) 0.50169(17) 0.0544(9) Uani 1 1 d . . . . .
H12 H 0.887930 0.413761 0.486185 0.065 Uiso 1 1 calc R . . . .
C13 C 0.7739(3) 0.48862(18) 0.48429(18) 0.0590(10) Uani 1 1 d . . . . .
C14 C 0.8406(4) 0.5328(2) 0.45411(18) 0.0692(12) Uani 1 1 d . . . . .
H14 H 0.913964 0.520665 0.444204 0.083 Uiso 1 1 calc R . . . .
C15 C 0.8024(6) 0.5938(2) 0.4383(2) 0.0941(19) Uani 1 1 d . . . . .
H15 H 0.848799 0.622634 0.416885 0.113 Uiso 1 1 calc R . . . .
C16 C 0.6993(7) 0.6128(2) 0.4532(3) 0.122(3) Uani 1 1 d . . . . .
H16 H 0.675167 0.655679 0.444206 0.146 Uiso 1 1 calc R . . . .
C17 C 0.6293(7) 0.5706(2) 0.4811(3) 0.131(3) Uani 1 1 d . . . . .
H17 H 0.555890 0.583636 0.490017 0.157 Uiso 1 1 calc R . . . .
C18 C 0.6657(5) 0.5088(2) 0.4964(3) 0.0925(18) Uani 1 1 d . . . . .
H18 H 0.616491 0.479652 0.515473 0.111 Uiso 1 1 calc R . . . .
C19 C 0.8005(3) 0.24682(15) 0.43190(14) 0.0396(7) Uani 1 1 d . . . . .
H19 H 0.727145 0.232400 0.420465 0.047 Uiso 1 1 calc R . . . .
C20 C 0.8648(3) 0.26539(18) 0.38731(16) 0.0494(8) Uani 1 1 d . . . . .
H20 H 0.931863 0.286576 0.401060 0.059 Uiso 1 1 calc R . . . .
C21 C 0.8476(3) 0.25802(18) 0.31920(16) 0.0509(9) Uani 1 1 d . . . . .
C22 C 0.9267(3) 0.2849(3) 0.28070(18) 0.0748(13) Uani 1 1 d . . . . .
H22 H 0.987841 0.308443 0.299147 0.090 Uiso 1 1 calc R . . . .
C23 C 0.9174(4) 0.2777(3) 0.2167(2) 0.0852(15) Uani 1 1 d . . . . .
H23 H 0.971877 0.295923 0.191240 0.102 Uiso 1 1 calc R . . . .
C24 C 0.8281(5) 0.2437(2) 0.1898(2) 0.0793(14) Uani 1 1 d . . . . .
H24 H 0.822837 0.237443 0.145718 0.095 Uiso 1 1 calc R . . . .
C25 C 0.7468(5) 0.2188(2) 0.2261(2) 0.0764(13) Uani 1 1 d . . . . .
H25 H 0.683905 0.197470 0.206810 0.092 Uiso 1 1 calc R . . . .
C26 C 0.7568(4) 0.22496(19) 0.29160(17) 0.0597(10) Uani 1 1 d . . . . .
H26 H 0.701962 0.206693 0.316818 0.072 Uiso 1 1 calc R . . . .
C27 C 0.7540(3) 0.11646(16) 0.51630(16) 0.0476(8) Uani 1 1 d . . . . .
H27 H 0.675066 0.120206 0.512755 0.057 Uiso 1 1 calc R . . . .
C28 C 0.7976(4) 0.06313(19) 0.49535(18) 0.0620(10) Uani 1 1 d . . . . .
H28 H 0.876833 0.061398 0.497192 0.074 Uiso 1 1 calc R . . . .
C29 C 0.7411(4) 0.0064(2) 0.4697(2) 0.0686(11) Uani 1 1 d . . . . .
C30 C 0.8026(5) -0.0502(3) 0.4617(3) 0.110(2) Uani 1 1 d . . . . .
H30 H 0.881166 -0.049155 0.469679 0.132 Uiso 1 1 calc R . . . .
C31 C 0.7544(6) -0.1056(3) 0.4430(3) 0.122(2) Uani 1 1 d . . . . .
H31 H 0.798359 -0.142915 0.436472 0.146 Uiso 1 1 calc R . . . .
C32 C 0.6381(6) -0.1078(3) 0.4333(3) 0.104(2) Uani 1 1 d . . . . .
H32 H 0.601810 -0.147852 0.424801 0.124 Uiso 1 1 calc R . . . .
C33 C 0.5766(5) -0.0519(3) 0.4360(4) 0.139(3) Uani 1 1 d . . . . .
H33 H 0.498993 -0.051821 0.424636 0.167 Uiso 1 1 calc R . . . .
C34 C 0.6313(4) 0.0050(2) 0.4561(3) 0.1009(19) Uani 1 1 d . . . . .
H34 H 0.589004 0.043459 0.460025 0.121 Uiso 1 1 calc R . . . .
C35 C 0.7211(4) 0.1526(2) 0.6655(2) 0.0787(13) Uani 1 1 d . U . . .
H35 H 0.668858 0.122439 0.647787 0.094 Uiso 0.5 1 calc R . P A 1
H35A H 0.665764 0.133618 0.637980 0.094 Uiso 0.5 1 calc R . P B 2
B1 B 0.8032(4) 0.2816(2) 0.63288(18) 0.0538(11) Uani 1 1 d . . . . .
B2 B 0.8278(3) 0.3142(2) 0.55605(17) 0.0457(9) Uani 1 1 d . . . . .
B3 B 0.8388(3) 0.24726(18) 0.50280(16) 0.0392(8) Uani 1 1 d . . . . .
B4 B 0.8200(3) 0.1742(2) 0.54645(17) 0.0453(9) Uani 1 1 d . . . . .
B5 B 0.7998(4) 0.1956(2) 0.62698(18) 0.0571(11) Uani 1 1 d . . . . .
B6 B 0.9235(4) 0.2350(3) 0.6565(2) 0.0742(16) Uani 1 1 d . . . . .
H6A H 0.952654 0.231004 0.706947 0.089 Uiso 1 1 calc R . . . .
B7 B 0.9396(4) 0.3070(3) 0.6140(2) 0.0639(13) Uani 1 1 d . . . . .
H7A H 0.979129 0.350769 0.636568 0.077 Uiso 1 1 calc R . . . .
B8 B 0.9598(3) 0.2865(2) 0.5344(2) 0.0533(10) Uani 1 1 d . . . . .
H8A H 1.012700 0.316665 0.504200 0.064 Uiso 1 1 calc R . . . .
B9 B 0.9559(3) 0.2005(2) 0.52872(17) 0.0474(9) Uani 1 1 d . . . . .
H9A H 1.006289 0.173389 0.494741 0.057 Uiso 1 1 calc R . . . .
B10 B 0.9334(4) 0.1693(3) 0.60395(19) 0.0615(12) Uani 1 1 d . . . . .
H10A H 0.968846 0.121561 0.619603 0.074 Uiso 1 1 calc R . . . .
B11 B 1.0189(4) 0.2379(3) 0.5963(2) 0.0691(15) Uani 1 1 d . . . . .
H11A H 1.111214 0.235830 0.606790 0.083 Uiso 1 1 calc R . . . .
C36 C 0.7391(8) 0.1652(5) 0.7331(4) 0.0562(19) Uani 0.5 1 d . U P C 1
H36 H 0.784659 0.200447 0.746988 0.067 Uiso 0.5 1 calc R . P C 1
C37 C 0.6877(6) 0.1241(3) 0.7789(2) 0.0669(17) Uani 0.5 1 d . U P C 1
C38 C 0.7107(5) 0.1356(3) 0.8422(3) 0.086(2) Uani 0.5 1 d G U P C 1
H38 H 0.758059 0.170353 0.855223 0.103 Uiso 0.5 1 calc R . P C 1
C39 C 0.6644(6) 0.0961(4) 0.8866(2) 0.097(2) Uani 0.5 1 d G U P C 1
H39 H 0.680118 0.103889 0.929935 0.117 Uiso 0.5 1 calc R . P C 1
C40 C 0.5951(7) 0.0452(3) 0.8676(3) 0.102(2) Uani 0.5 1 d G U P C 1
H40 H 0.563498 0.018201 0.897981 0.122 Uiso 0.5 1 calc R . P C 1
C41 C 0.5722(7) 0.0338(3) 0.8043(3) 0.105(2) Uani 0.5 1 d G U P C 1
H41 H 0.524818 -0.001023 0.791315 0.126 Uiso 0.5 1 calc R . P C 1
C42 C 0.6185(7) 0.0732(3) 0.7599(2) 0.087(2) Uani 0.5 1 d G U P C 1
H42 H 0.602758 0.065441 0.716602 0.104 Uiso 0.5 1 calc R . P C 1
C36' C 0.7062(9) 0.1344(5) 0.7211(5) 0.065(2) Uani 0.5 1 d . U P C 2
H36' H 0.756175 0.155516 0.750294 0.078 Uiso 0.5 1 calc R . P C 2
C37' C 0.6318(5) 0.0892(3) 0.7529(3) 0.0782(19) Uani 0.5 1 d . U P C 2
C42' C 0.5448(5) 0.0570(3) 0.7208(2) 0.079(2) Uani 0.5 1 d G U P C 2
H42' H 0.525041 0.067924 0.678583 0.095 Uiso 0.5 1 calc R . P C 2
C41' C 0.4866(5) 0.0088(3) 0.7505(3) 0.088(2) Uani 0.5 1 d G U P C 2
H41' H 0.427166 -0.013235 0.728602 0.105 Uiso 0.5 1 calc R . P C 2
C40' C 0.5155(6) -0.0073(3) 0.8123(3) 0.099(2) Uani 0.5 1 d G U P C 2
H40' H 0.475744 -0.040216 0.832637 0.119 Uiso 0.5 1 calc R . P C 2
C39' C 0.6025(6) 0.0249(3) 0.8444(2) 0.093(2) Uani 0.5 1 d G U P C 2
H39' H 0.622197 0.013962 0.886655 0.112 Uiso 0.5 1 calc R . P C 2
C38' C 0.6606(5) 0.0731(3) 0.8147(3) 0.0863(18) Uani 0.5 1 d G U P C 2
H38' H 0.720074 0.095120 0.836637 0.104 Uiso 0.5 1 calc R . P C 2
O3 O 0.3807(2) 0.26394(16) 0.46473(16) 0.0778(9) Uani 1 1 d . . . . .
C51 C 0.3350(4) 0.2246(3) 0.4319(3) 0.0839(14) Uani 1 1 d . . . . .
C52 C 0.4013(7) 0.1729(4) 0.4034(4) 0.151(3) Uani 1 1 d . . . . .
H52A H 0.411095 0.183065 0.359267 0.226 Uiso 1 1 calc GR . . . .
H52B H 0.362115 0.131550 0.406417 0.226 Uiso 1 1 calc GR . . . .
H52C H 0.474589 0.169814 0.425610 0.226 Uiso 1 1 calc GR . . . .
C53 C 0.2139(5) 0.2249(5) 0.4221(5) 0.162(4) Uani 1 1 d . . . . .
H53A H 0.184822 0.181586 0.430200 0.244 Uiso 1 1 calc GR . . . .
H53B H 0.193746 0.237299 0.378853 0.244 Uiso 1 1 calc GR . . . .
H53C H 0.181834 0.255842 0.450813 0.244 Uiso 1 1 calc GR . . . .
N1 N 0.5987(3) 0.44597(17) 0.29562(15) 0.0650(9) Uani 1 1 d . . . . .
C43 C 0.6859(4) 0.4957(2) 0.3072(3) 0.0948(17) Uani 1 1 d . . . . .
H43A H 0.677698 0.513538 0.349667 0.114 Uiso 1 1 calc R . . . .
H43B H 0.759606 0.474152 0.307278 0.114 Uiso 1 1 calc R . . . .
C44 C 0.6863(7) 0.5496(4) 0.2630(5) 0.165(4) Uani 1 1 d . . . . .
H44A H 0.699615 0.533205 0.221044 0.247 Uiso 1 1 calc GR . . . .
H44B H 0.745528 0.580089 0.275967 0.247 Uiso 1 1 calc GR . . . .
H44C H 0.613960 0.571679 0.262275 0.247 Uiso 1 1 calc GR . . . .
C45 C 0.6041(6) 0.4153(3) 0.2345(2) 0.0993(18) Uani 1 1 d . . . . .
H45A H 0.544731 0.382126 0.230305 0.119 Uiso 1 1 calc R . . . .
H45B H 0.588089 0.448268 0.201747 0.119 Uiso 1 1 calc R . . . .
C46 C 0.7063(9) 0.3862(4) 0.2235(3) 0.151(3) Uani 1 1 d . . . . .
H46A H 0.702001 0.365409 0.182307 0.226 Uiso 1 1 calc GR . . . .
H46B H 0.723540 0.353618 0.255844 0.226 Uiso 1 1 calc GR . . . .
H46C H 0.765189 0.419030 0.224722 0.226 Uiso 1 1 calc GR . . . .
C47 C 0.6119(4) 0.3952(3) 0.3479(2) 0.0855(15) Uani 1 1 d . . . . .
H47A H 0.688069 0.376975 0.347318 0.103 Uiso 1 1 calc R . . . .
H47B H 0.605724 0.417437 0.388563 0.103 Uiso 1 1 calc R . . . .
C48 C 0.5282(5) 0.3391(3) 0.3447(3) 0.1038(18) Uani 1 1 d . . . . .
H48A H 0.528838 0.318570 0.303472 0.156 Uiso 1 1 calc GR . . . .
H48B H 0.453169 0.355596 0.351463 0.156 Uiso 1 1 calc GR . . . .
H48C H 0.549082 0.307333 0.377171 0.156 Uiso 1 1 calc GR . . . .
C49 C 0.4800(5) 0.4761(4) 0.2953(4) 0.125(3) Uani 1 1 d . . . . .
H49A H 0.473735 0.508254 0.261069 0.150 Uiso 1 1 calc R . . . .
H49B H 0.425204 0.441510 0.284940 0.150 Uiso 1 1 calc R . . . .
C50 C 0.4477(8) 0.5070(6) 0.3513(5) 0.201(5) Uani 1 1 d . . . . .
H50A H 0.370213 0.521678 0.345816 0.301 Uiso 1 1 calc GR . . . .
H50B H 0.496476 0.544146 0.360432 0.301 Uiso 1 1 calc GR . . . .
H50C H 0.454386 0.476287 0.386195 0.301 Uiso 1 1 calc GR . . . .
H1 H 0.520(6) 0.263(3) 0.493(3) 0.12(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.287(4) . ?
O1 H1 0.93(7) . ?
O2 C2 1.180(4) . ?
C1 C2 1.504(5) . ?
C1 B1 1.740(5) . ?
C1 B2 1.738(5) . ?
C1 B3 1.742(5) . ?
C1 B4 1.725(5) . ?
C1 B5 1.743(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.306(5) . ?
C3 B1 1.569(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.491(5) . ?
C5 C6 1.366(6) . ?
C5 C10 1.386(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.324(5) . ?
C11 B2 1.557(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.470(6) . ?
C13 C14 1.396(5) . ?
C13 C18 1.401(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.351(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.314(5) . ?
C19 B3 1.563(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.469(5) . ?
C21 C22 1.403(5) . ?
C21 C26 1.393(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.407(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.310(5) . ?
C27 B4 1.555(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.449(6) . ?
C29 C30 1.401(6) . ?
C29 C34 1.336(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.336(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.406(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 H35A 0.9500 . ?
C35 B5 1.563(7) . ?
C35 C36 1.476(10) . ?
C35 C36' 1.270(10) . ?
B1 B2 1.815(6) . ?
B1 B5 1.785(7) . ?
B1 B6 1.788(6) . ?
B1 B7 1.784(7) . ?
B2 B3 1.803(5) . ?
B2 B7 1.786(6) . ?
B2 B8 1.768(6) . ?
B3 B4 1.799(5) . ?
B3 B8 1.767(5) . ?
B3 B9 1.771(5) . ?
B4 B5 1.808(5) . ?
B4 B9 1.778(6) . ?
B4 B10 1.790(6) . ?
B5 B6 1.781(8) . ?
B5 B10 1.787(6) . ?
B6 H6A 1.1200 . ?
B6 B7 1.762(8) . ?
B6 B10 1.774(7) . ?
B6 B11 1.767(7) . ?
B7 H7A 1.1200 . ?
B7 B8 1.784(6) . ?
B7 B11 1.771(7) . ?
B8 H8A 1.1200 . ?
B8 B9 1.784(7) . ?
B8 B11 1.782(7) . ?
B9 H9A 1.1200 . ?
B9 B10 1.768(6) . ?
B9 B11 1.776(6) . ?
B10 H10A 1.1200 . ?
B10 B11 1.764(8) . ?
B11 H11A 1.1200 . ?
C36 H36 0.9500 . ?
C36 C37 1.457(10) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C36' H36' 0.9500 . ?
C36' C37' 1.483(11) . ?
C37' C42' 1.3900 . ?
C37' C38' 1.3900 . ?
C42' H42' 0.9500 . ?
C42' C41' 1.3900 . ?
C41' H41' 0.9500 . ?
C41' C40' 1.3900 . ?
C40' H40' 0.9500 . ?
C40' C39' 1.3900 . ?
C39' H39' 0.9500 . ?
C39' C38' 1.3900 . ?
C38' H38' 0.9500 . ?
O3 C51 1.191(5) . ?
C51 C52 1.484(8) . ?
C51 C53 1.457(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N1 C43 1.480(6) . ?
N1 C45 1.458(6) . ?
N1 C47 1.537(6) . ?
N1 C49 1.555(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.465(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.398(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.535(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.429(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 H1 105(4) . . ?
C2 C1 B1 117.4(3) . . ?
C2 C1 B2 118.9(3) . . ?
C2 C1 B3 119.2(3) . . ?
C2 C1 B4 117.8(3) . . ?
C2 C1 B5 117.2(3) . . ?
B1 C1 B3 114.3(3) . . ?
B1 C1 B5 61.7(3) . . ?
B2 C1 B1 62.9(2) . . ?
B2 C1 B3 62.4(2) . . ?
B2 C1 B5 113.7(3) . . ?
B3 C1 B5 114.1(3) . . ?
B4 C1 B1 114.0(3) . . ?
B4 C1 B2 114.2(3) . . ?
B4 C1 B3 62.5(2) . . ?
B4 C1 B5 62.8(2) . . ?
O1 C2 C1 114.5(3) . . ?
O2 C2 O1 122.0(3) . . ?
O2 C2 C1 123.5(3) . . ?
C4 C3 H3 117.6 . . ?
C4 C3 B1 124.7(4) . . ?
B1 C3 H3 117.6 . . ?
C3 C4 H4 116.0 . . ?
C3 C4 C5 128.0(4) . . ?
C5 C4 H4 116.0 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 C10 117.5(4) . . ?
C10 C5 C4 122.8(4) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 120.3(4) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 H11 117.3 . . ?
C12 C11 B2 125.3(3) . . ?
B2 C11 H11 117.3 . . ?
C11 C12 H12 115.6 . . ?
C11 C12 C13 128.8(3) . . ?
C13 C12 H12 115.6 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 C18 116.7(4) . . ?
C18 C13 C12 122.9(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(5) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 H19 118.4 . . ?
C20 C19 B3 123.3(3) . . ?
B3 C19 H19 118.4 . . ?
C19 C20 H20 115.4 . . ?
C19 C20 C21 129.2(3) . . ?
C21 C20 H20 115.4 . . ?
C22 C21 C20 118.4(3) . . ?
C26 C21 C20 122.6(3) . . ?
C26 C21 C22 118.9(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(5) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(5) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 119.5(4) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 H27 117.1 . . ?
C28 C27 B4 125.9(4) . . ?
B4 C27 H27 117.1 . . ?
C27 C28 H28 115.7 . . ?
C27 C28 C29 128.7(4) . . ?
C29 C28 H28 115.7 . . ?
C30 C29 C28 119.0(4) . . ?
C34 C29 C28 122.6(4) . . ?
C34 C29 C30 118.3(5) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.2(6) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.4(6) . . ?
C34 C33 H33 120.8 . . ?
C29 C34 C33 121.7(5) . . ?
C29 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
B5 C35 H35 124.6 . . ?
B5 C35 H35A 109.3 . . ?
C36 C35 H35 124.6 . . ?
C36 C35 B5 110.7(6) . . ?
C36' C35 H35A 109.3 . . ?
C36' C35 B5 141.4(7) . . ?
C1 B1 B2 58.5(2) . . ?
C1 B1 B5 59.3(2) . . ?
C1 B1 B6 104.4(3) . . ?
C1 B1 B7 103.9(3) . . ?
C3 B1 C1 121.6(3) . . ?
C3 B1 B2 123.0(3) . . ?
C3 B1 B5 118.1(3) . . ?
C3 B1 B6 124.1(3) . . ?
C3 B1 B7 127.1(4) . . ?
B5 B1 B2 108.1(3) . . ?
B5 B1 B6 59.8(3) . . ?
B6 B1 B2 106.9(3) . . ?
B7 B1 B2 59.5(2) . . ?
B7 B1 B5 107.2(3) . . ?
B7 B1 B6 59.1(3) . . ?
C1 B2 B1 58.6(2) . . ?
C1 B2 B3 58.9(2) . . ?
C1 B2 B7 104.0(3) . . ?
C1 B2 B8 104.3(3) . . ?
C11 B2 C1 121.9(3) . . ?
C11 B2 B1 118.9(3) . . ?
C11 B2 B3 122.4(3) . . ?
C11 B2 B7 124.1(3) . . ?
C11 B2 B8 126.1(3) . . ?
B3 B2 B1 107.9(3) . . ?
B7 B2 B1 59.4(3) . . ?
B7 B2 B3 107.4(3) . . ?
B8 B2 B1 107.8(3) . . ?
B8 B2 B3 59.3(2) . . ?
B8 B2 B7 60.3(2) . . ?
C1 B3 B2 58.7(2) . . ?
C1 B3 B4 58.29(19) . . ?
C1 B3 B8 104.2(2) . . ?
C1 B3 B9 104.1(2) . . ?
C19 B3 C1 125.4(3) . . ?
C19 B3 B2 126.2(3) . . ?
C19 B3 B4 117.4(3) . . ?
C19 B3 B8 124.7(3) . . ?
C19 B3 B9 119.3(3) . . ?
B4 B3 B2 107.6(3) . . ?
B8 B3 B2 59.4(2) . . ?
B8 B3 B4 108.1(3) . . ?
B8 B3 B9 60.6(2) . . ?
B9 B3 B2 107.7(3) . . ?
B9 B3 B4 59.7(2) . . ?
C1 B4 B3 59.2(2) . . ?
C1 B4 B5 59.1(2) . . ?
C1 B4 B9 104.5(3) . . ?
C1 B4 B10 104.5(3) . . ?
C27 B4 C1 119.8(3) . . ?
C27 B4 B3 120.4(3) . . ?
C27 B4 B5 119.6(3) . . ?
C27 B4 B9 126.8(3) . . ?
C27 B4 B10 126.5(3) . . ?
B3 B4 B5 108.4(3) . . ?
B9 B4 B3 59.4(2) . . ?
B9 B4 B5 107.3(3) . . ?
B9 B4 B10 59.4(2) . . ?
B10 B4 B3 107.1(3) . . ?
B10 B4 B5 59.5(2) . . ?
C1 B5 B1 59.1(2) . . ?
C1 B5 B4 58.1(2) . . ?
C1 B5 B6 104.6(3) . . ?
C1 B5 B10 103.8(3) . . ?
C35 B5 C1 122.7(4) . . ?
C35 B5 B1 122.9(3) . . ?
C35 B5 B4 118.5(4) . . ?
C35 B5 B6 126.0(4) . . ?
C35 B5 B10 123.1(3) . . ?
B1 B5 B4 108.0(3) . . ?
B1 B5 B10 107.8(3) . . ?
B6 B5 B1 60.2(3) . . ?
B6 B5 B4 107.5(3) . . ?
B6 B5 B10 59.6(3) . . ?
B10 B5 B4 59.7(2) . . ?
B1 B6 H6A 121.4 . . ?
B5 B6 B1 60.0(3) . . ?
B5 B6 H6A 121.5 . . ?
B7 B6 B1 60.3(3) . . ?
B7 B6 B5 108.4(3) . . ?
B7 B6 H6A 121.5 . . ?
B7 B6 B10 108.0(3) . . ?
B7 B6 B11 60.2(3) . . ?
B10 B6 B1 108.3(3) . . ?
B10 B6 B5 60.3(3) . . ?
B10 B6 H6A 121.7 . . ?
B11 B6 B1 108.6(3) . . ?
B11 B6 B5 108.4(3) . . ?
B11 B6 H6A 121.5 . . ?
B11 B6 B10 59.8(3) . . ?
B1 B7 B2 61.1(2) . . ?
B1 B7 H7A 121.0 . . ?
B2 B7 H7A 121.3 . . ?
B6 B7 B1 60.5(3) . . ?
B6 B7 B2 109.3(3) . . ?
B6 B7 H7A 121.1 . . ?
B6 B7 B8 108.3(3) . . ?
B6 B7 B11 60.0(3) . . ?
B8 B7 B1 108.4(3) . . ?
B8 B7 B2 59.3(2) . . ?
B8 B7 H7A 121.9 . . ?
B11 B7 B1 108.6(4) . . ?
B11 B7 B2 108.1(3) . . ?
B11 B7 H7A 121.7 . . ?
B11 B7 B8 60.1(3) . . ?
B2 B8 B7 60.4(2) . . ?
B2 B8 H8A 120.8 . . ?
B2 B8 B9 108.7(3) . . ?
B2 B8 B11 108.5(3) . . ?
B3 B8 B2 61.3(2) . . ?
B3 B8 B7 109.1(3) . . ?
B3 B8 H8A 120.9 . . ?
B3 B8 B9 59.8(2) . . ?
B3 B8 B11 108.3(3) . . ?
B7 B8 H8A 121.8 . . ?
B9 B8 B7 107.4(3) . . ?
B9 B8 H8A 122.1 . . ?
B11 B8 B7 59.5(3) . . ?
B11 B8 H8A 121.9 . . ?
B11 B8 B9 59.7(3) . . ?
B3 B9 B4 60.9(2) . . ?
B3 B9 B8 59.6(2) . . ?
B3 B9 H9A 121.1 . . ?
B3 B9 B11 108.4(3) . . ?
B4 B9 B8 108.2(3) . . ?
B4 B9 H9A 121.1 . . ?
B8 B9 H9A 122.1 . . ?
B10 B9 B3 109.3(3) . . ?
B10 B9 B4 60.6(2) . . ?
B10 B9 B8 107.9(3) . . ?
B10 B9 H9A 121.3 . . ?
B10 B9 B11 59.7(3) . . ?
B11 B9 B4 108.5(3) . . ?
B11 B9 B8 60.1(3) . . ?
B11 B9 H9A 121.7 . . ?
B4 B10 H10A 121.3 . . ?
B5 B10 B4 60.7(2) . . ?
B5 B10 H10A 121.3 . . ?
B6 B10 B4 108.6(3) . . ?
B6 B10 B5 60.0(3) . . ?
B6 B10 H10A 121.6 . . ?
B9 B10 B4 59.9(2) . . ?
B9 B10 B5 108.7(3) . . ?
B9 B10 B6 108.4(4) . . ?
B9 B10 H10A 121.4 . . ?
B11 B10 B4 108.4(3) . . ?
B11 B10 B5 108.3(3) . . ?
B11 B10 B6 59.9(3) . . ?
B11 B10 B9 60.4(3) . . ?
B11 B10 H10A 121.6 . . ?
B6 B11 B7 59.7(3) . . ?
B6 B11 B8 108.2(3) . . ?
B6 B11 B9 108.3(3) . . ?
B6 B11 H11A 121.6 . . ?
B7 B11 B8 60.3(3) . . ?
B7 B11 B9 108.4(3) . . ?
B7 B11 H11A 121.6 . . ?
B8 B11 H11A 121.5 . . ?
B9 B11 B8 60.2(2) . . ?
B9 B11 H11A 121.5 . . ?
B10 B11 B6 60.3(3) . . ?
B10 B11 B7 108.1(3) . . ?
B10 B11 B8 108.2(3) . . ?
B10 B11 B9 59.9(3) . . ?
B10 B11 H11A 121.7 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(8) . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.1(6) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 C36 120.9(6) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C35 C36' H36' 111.4 . . ?
C35 C36' C37' 137.2(10) . . ?
C37' C36' H36' 111.4 . . ?
C42' C37' C36' 122.1(6) . . ?
C42' C37' C38' 120.0 . . ?
C38' C37' C36' 117.4(6) . . ?
C37' C42' H42' 120.0 . . ?
C41' C42' C37' 120.0 . . ?
C41' C42' H42' 120.0 . . ?
C42' C41' H41' 120.0 . . ?
C40' C41' C42' 120.0 . . ?
C40' C41' H41' 120.0 . . ?
C41' C40' H40' 120.0 . . ?
C39' C40' C41' 120.0 . . ?
C39' C40' H40' 120.0 . . ?
C40' C39' H39' 120.0 . . ?
C40' C39' C38' 120.0 . . ?
C38' C39' H39' 120.0 . . ?
C37' C38' H38' 120.0 . . ?
C39' C38' C37' 120.0 . . ?
C39' C38' H38' 120.0 . . ?
O3 C51 C52 119.7(5) . . ?
O3 C51 C53 120.5(6) . . ?
C53 C51 C52 119.7(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C43 N1 C47 107.9(4) . . ?
C43 N1 C49 111.2(4) . . ?
C45 N1 C43 113.0(4) . . ?
C45 N1 C47 110.3(4) . . ?
C45 N1 C49 104.7(5) . . ?
C47 N1 C49 109.7(4) . . ?
N1 C43 H43A 108.2 . . ?
N1 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C44 C43 N1 116.6(5) . . ?
C44 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 H45A 108.6 . . ?
N1 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 N1 114.7(5) . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 C47 H47A 108.2 . . ?
N1 C47 H47B 108.2 . . ?
H47A C47 H47B 107.4 . . ?
C48 C47 N1 116.2(4) . . ?
C48 C47 H47A 108.2 . . ?
C48 C47 H47B 108.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 H49A 107.9 . . ?
N1 C49 H49B 107.9 . . ?
H49A C49 H49B 107.2 . . ?
C50 C49 N1 117.6(6) . . ?
C50 C49 H49A 107.9 . . ?
C50 C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.93(7) 1.75(7) 2.653(4) 163(6) .

_olex2_submission_special_instructions 'No special instructions were received'
