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

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

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1567431'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H55 B2 N O4'
_chemical_formula_sum            'C32 H55 B2 N O4'
_chemical_formula_weight         539.39

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8403(14)
_cell_length_b                   10.8459(14)
_cell_length_c                   15.907(2)
_cell_angle_alpha                91.467(4)
_cell_angle_beta                 103.418(4)
_cell_angle_gamma                116.778(4)
_cell_volume                     1605.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5884
_cell_measurement_theta_min      2.188
_cell_measurement_theta_max      26.065

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.5493
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs 2014/3 (Bruker 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  helios
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20966
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         26.172
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6392
_reflns_number_gt                4836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.1 (Bruker AXS)'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0974P)²+0.2673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6392
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.34027(13) 0.39417(13) 0.18659(8) 0.0191(3) Uani 1 1 d . . . . .
C1 C 0.48866(17) 0.25978(18) 0.19389(10) 0.0142(4) Uani 1 1 d . . . . .
B1 B 0.3398(2) 0.2701(2) 0.16704(12) 0.0153(4) Uani 1 1 d . . . . .
O2 O 0.20845(13) 0.17019(13) 0.11678(8) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.50647(18) 0.20016(18) 0.10850(11) 0.0169(4) Uani 1 1 d . . . . .
B2 B 0.6058(2) 0.4166(2) 0.23086(13) 0.0150(4) Uani 1 1 d . . . . .
C3 C 0.41567(19) 0.04243(19) 0.10633(11) 0.0195(4) Uani 1 1 d . . . . .
H00A H 0.4532 -0.0096 0.0772 0.023 Uiso 1 1 calc R U . . .
H00B H 0.3148 0.0117 0.0732 0.023 Uiso 1 1 calc R U . . .
O3 O 0.65269(13) 0.51396(12) 0.17657(7) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.42344(18) 0.01319(18) 0.20155(11) 0.0174(4) Uani 1 1 d . . . . .
O4 O 0.66332(13) 0.47249(12) 0.31746(7) 0.0168(3) Uani 1 1 d . . . . .
N005 N 0.49817(15) 0.15595(14) 0.25212(9) 0.0146(3) Uani 1 1 d . . . . .
C5 C 0.66411(19) 0.2390(2) 0.11579(12) 0.0213(4) Uani 1 1 d . . . . .
H00C H 0.6688 0.1874 0.0662 0.032 Uiso 1 1 calc R U . . .
H00D H 0.7051 0.2148 0.1705 0.032 Uiso 1 1 calc R U . . .
H00E H 0.7188 0.3395 0.1154 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4519(2) 0.2484(2) 0.02430(11) 0.0221(4) Uani 1 1 d . . . . .
H00L H 0.4681 0.2077 -0.0252 0.033 Uiso 1 1 calc R U . . .
H6 H 0.5039 0.3505 0.0305 0.033 Uiso 1 1 calc R U . . .
H00N H 0.3490 0.2176 0.0139 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5075(2) -0.0680(2) 0.22774(13) 0.0235(4) Uani 1 1 d . . . . .
H00U H 0.4538 -0.1621 0.1940 0.035 Uiso 1 1 calc R U . . .
H00V H 0.5214 -0.0745 0.2903 0.035 Uiso 1 1 calc R U . . .
H00W H 0.6013 -0.0193 0.2157 0.035 Uiso 1 1 calc R U . . .
C9 C 0.53635(18) 0.17639(17) 0.34634(11) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.27124(19) -0.07796(19) 0.21150(12) 0.0215(4) Uani 1 1 d . . . . .
H00R H 0.2124 -0.0312 0.1936 0.032 Uiso 1 1 calc R U . . .
H00S H 0.2775 -0.0918 0.2727 0.032 Uiso 1 1 calc R U . . .
H00T H 0.2272 -0.1688 0.1745 0.032 Uiso 1 1 calc R U . . .
C10 C 0.44250(19) 0.17667(18) 0.39517(11) 0.0177(4) Uani 1 1 d . . . . .
C13 C 0.7085(2) 0.2060(2) 0.48467(12) 0.0235(4) Uani 1 1 d . . . . .
H13 H 0.8002 0.2175 0.5154 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6140(2) 0.2013(2) 0.53115(12) 0.0278(5) Uani 1 1 d . . . . .
H00X H 0.6390 0.2076 0.5930 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4830(2) 0.1872(2) 0.48568(12) 0.0239(4) Uani 1 1 d . . . . .
H017 H 0.4177 0.1846 0.5172 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3049(2) 0.3110(2) 0.38306(12) 0.0250(4) Uani 1 1 d . . . . .
H00Y H 0.3762 0.3856 0.3606 0.038 Uiso 1 1 calc R U . . .
H00Z H 0.3323 0.3309 0.4470 0.038 Uiso 1 1 calc R U . . .
H010 H 0.2104 0.3056 0.3594 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1753(2) 0.0505(2) 0.38002(13) 0.0260(4) Uani 1 1 d . . . . .
H01E H 0.0832 0.0381 0.3433 0.039 Uiso 1 1 calc R U . . .
H01F H 0.1815 0.0717 0.4416 0.039 Uiso 1 1 calc R U . . .
H01G H 0.1825 -0.0355 0.3710 0.039 Uiso 1 1 calc R U . . .
C15 C 0.29845(18) 0.17138(19) 0.35524(12) 0.0190(4) Uani 1 1 d . . . . .
H15 H 0.2790 0.1572 0.2902 0.023 Uiso 1 1 calc R U . . .
C14 C 0.67302(18) 0.19446(18) 0.39388(11) 0.0169(4) Uani 1 1 d . . . . .
C19 C 0.8465(2) 0.1043(2) 0.37670(13) 0.0278(5) Uani 1 1 d . . . . .
H01Q H 0.7655 0.0101 0.3674 0.042 Uiso 1 1 calc R U . . .
H01R H 0.9015 0.1299 0.4384 0.042 Uiso 1 1 calc R U . . .
H01S H 0.9087 0.1064 0.3403 0.042 Uiso 1 1 calc R U . . .
C20 C 0.9143(2) 0.3568(2) 0.37451(14) 0.0276(5) Uani 1 1 d . . . . .
H014 H 0.9840 0.3656 0.3423 0.041 Uiso 1 1 calc R U . . .
H015 H 0.9611 0.3771 0.4374 0.041 Uiso 1 1 calc R U . . .
H016 H 0.8776 0.4231 0.3584 0.041 Uiso 1 1 calc R U . . .
C21 C 0.20827(19) 0.38769(19) 0.13272(12) 0.0194(4) Uani 1 1 d . . . . .
C22 C 0.10686(19) 0.2270(2) 0.10566(12) 0.0208(4) Uani 1 1 d . . . . .
C23 C 0.1571(2) 0.4632(2) 0.18666(13) 0.0272(4) Uani 1 1 d . . . . .
H01K H 0.2263 0.5629 0.2001 0.041 Uiso 1 1 calc R U . . .
H01L H 0.1489 0.4242 0.2412 0.041 Uiso 1 1 calc R U . . .
H01M H 0.0631 0.4510 0.1535 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2485(2) 0.4656(2) 0.05699(13) 0.0282(5) Uani 1 1 d . . . . .
H018 H 0.2819 0.4172 0.0223 0.042 Uiso 1 1 calc R U . . .
H019 H 0.3252 0.5610 0.0799 0.042 Uiso 1 1 calc R U . . .
H01A H 0.1642 0.4686 0.0200 0.042 Uiso 1 1 calc R U . . .
C25 C 0.0114(2) 0.1608(2) 0.16564(14) 0.0281(5) Uani 1 1 d . . . . .
H01H H -0.0621 0.1919 0.1578 0.042 Uiso 1 1 calc R U . . .
H01I H 0.0700 0.1891 0.2266 0.042 Uiso 1 1 calc R U . . .
H01J H -0.0353 0.0589 0.1512 0.042 Uiso 1 1 calc R U . . .
C26 C 0.0161(2) 0.1850(2) 0.01132(13) 0.0287(5) Uani 1 1 d . . . . .
H01N H 0.0790 0.2156 -0.0276 0.043 Uiso 1 1 calc R U . . .
H01O H -0.0466 0.2290 0.0018 0.043 Uiso 1 1 calc R U . . .
H01P H -0.0427 0.0832 -0.0012 0.043 Uiso 1 1 calc R U . . .
C27 C 0.76425(18) 0.64472(18) 0.23121(11) 0.0176(4) Uani 1 1 d . . . . .
C28 C 0.73078(19) 0.62456(18) 0.32151(11) 0.0173(4) Uani 1 1 d . . . . .
C29 C 0.90796(19) 0.6531(2) 0.23042(13) 0.0243(4) Uani 1 1 d . . . . .
H01B H 0.9139 0.6476 0.1700 0.036 Uiso 1 1 calc R U . . .
H01C H 0.9164 0.5754 0.2565 0.036 Uiso 1 1 calc R U . . .
H01D H 0.9861 0.7418 0.2643 0.036 Uiso 1 1 calc R U . . .
C30 C 0.7503(2) 0.7651(2) 0.19259(12) 0.0245(4) Uani 1 1 d . . . . .
H00O H 0.7727 0.7709 0.1361 0.037 Uiso 1 1 calc R U . . .
H00P H 0.8174 0.8524 0.2324 0.037 Uiso 1 1 calc R U . . .
H00Q H 0.6519 0.7502 0.1843 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8605(2) 0.6906(2) 0.40038(12) 0.0241(4) Uani 1 1 d . . . . .
H00I H 0.9282 0.6559 0.3957 0.036 Uiso 1 1 calc R U . . .
H00J H 0.8298 0.6664 0.4536 0.036 Uiso 1 1 calc R U . . .
H00K H 0.9073 0.7924 0.4029 0.036 Uiso 1 1 calc R U . . .
C32 C 0.6184(2) 0.6671(2) 0.33193(12) 0.0228(4) Uani 1 1 d . . . . .
H011 H 0.6596 0.7690 0.3378 0.034 Uiso 1 1 calc R U . . .
H012 H 0.5880 0.6352 0.3843 0.034 Uiso 1 1 calc R U . . .
H013 H 0.5352 0.6245 0.2804 0.034 Uiso 1 1 calc R U . . .
C18 C 0.78978(19) 0.20810(19) 0.35181(12) 0.0198(4) Uani 1 1 d . . . . .
H18 H 0.7475 0.1886 0.2870 0.024 Uiso 1 1 calc R U . . .


_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 B1 1.371(2) . ?
O1 C21 1.457(2) . ?
C1 N005 1.500(2) . ?
C1 C2 1.578(2) . ?
C1 B2 1.584(3) . ?
C1 B1 1.626(2) . ?
B1 O2 1.370(2) . ?
O2 C22 1.467(2) . ?
C2 C3 1.536(2) . ?
C2 C6 1.538(2) . ?
C2 C5 1.539(2) . ?
B2 O4 1.368(2) . ?
B2 O3 1.373(2) . ?
C3 C4 1.546(2) . ?
C3 H00A 0.9900 . ?
C3 H00B 0.9900 . ?
O3 C27 1.461(2) . ?
C4 N005 1.485(2) . ?
C4 C7 1.532(3) . ?
C4 C8 1.544(2) . ?
O4 C28 1.465(2) . ?
N005 C9 1.442(2) . ?
C5 H00C 0.9800 . ?
C5 H00D 0.9800 . ?
C5 H00E 0.9800 . ?
C6 H00L 0.9800 . ?
C6 H6 0.9800 . ?
C6 H00N 0.9800 . ?
C7 H00U 0.9800 . ?
C7 H00V 0.9800 . ?
C7 H00W 0.9800 . ?
C9 C10 1.417(2) . ?
C9 C14 1.420(2) . ?
C8 H00R 0.9800 . ?
C8 H00S 0.9800 . ?
C8 H00T 0.9800 . ?
C10 C11 1.390(2) . ?
C10 C15 1.517(2) . ?
C13 C12 1.380(3) . ?
C13 C14 1.393(2) . ?
C13 H13 0.9500 . ?
C12 C11 1.373(3) . ?
C12 H00X 0.9500 . ?
C11 H017 0.9500 . ?
C17 C15 1.532(3) . ?
C17 H00Y 0.9800 . ?
C17 H00Z 0.9800 . ?
C17 H010 0.9800 . ?
C16 C15 1.533(3) . ?
C16 H01E 0.9800 . ?
C16 H01F 0.9800 . ?
C16 H01G 0.9800 . ?
C15 H15 1.0000 . ?
C14 C18 1.517(2) . ?
C19 C18 1.528(3) . ?
C19 H01Q 0.9800 . ?
C19 H01R 0.9800 . ?
C19 H01S 0.9800 . ?
C20 C18 1.528(3) . ?
C20 H014 0.9800 . ?
C20 H015 0.9800 . ?
C20 H016 0.9800 . ?
C21 C23 1.519(3) . ?
C21 C24 1.523(3) . ?
C21 C22 1.564(3) . ?
C22 C26 1.518(3) . ?
C22 C25 1.524(3) . ?
C23 H01K 0.9800 . ?
C23 H01L 0.9800 . ?
C23 H01M 0.9800 . ?
C24 H018 0.9800 . ?
C24 H019 0.9800 . ?
C24 H01A 0.9800 . ?
C25 H01H 0.9800 . ?
C25 H01I 0.9800 . ?
C25 H01J 0.9800 . ?
C26 H01N 0.9800 . ?
C26 H01O 0.9800 . ?
C26 H01P 0.9800 . ?
C27 C30 1.510(3) . ?
C27 C29 1.522(3) . ?
C27 C28 1.559(2) . ?
C28 C31 1.514(2) . ?
C28 C32 1.524(2) . ?
C29 H01B 0.9800 . ?
C29 H01C 0.9800 . ?
C29 H01D 0.9800 . ?
C30 H00O 0.9800 . ?
C30 H00P 0.9800 . ?
C30 H00Q 0.9800 . ?
C31 H00I 0.9800 . ?
C31 H00J 0.9800 . ?
C31 H00K 0.9800 . ?
C32 H011 0.9800 . ?
C32 H012 0.9800 . ?
C32 H013 0.9800 . ?
C18 H18 1.0000 . ?

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
B1 O1 C21 108.49(14) . . ?
N005 C1 C2 100.09(13) . . ?
N005 C1 B2 114.51(13) . . ?
C2 C1 B2 113.32(14) . . ?
N005 C1 B1 118.65(13) . . ?
C2 C1 B1 107.61(13) . . ?
B2 C1 B1 102.88(13) . . ?
O2 B1 O1 112.15(16) . . ?
O2 B1 C1 127.36(16) . . ?
O1 B1 C1 120.10(15) . . ?
B1 O2 C22 108.70(14) . . ?
C3 C2 C6 111.33(14) . . ?
C3 C2 C5 111.26(15) . . ?
C6 C2 C5 106.61(14) . . ?
C3 C2 C1 100.85(13) . . ?
C6 C2 C1 114.82(14) . . ?
C5 C2 C1 112.04(14) . . ?
O4 B2 O3 112.87(16) . . ?
O4 B2 C1 125.16(16) . . ?
O3 B2 C1 121.82(15) . . ?
C2 C3 C4 108.26(14) . . ?
C2 C3 H00A 110.0 . . ?
C4 C3 H00A 110.0 . . ?
C2 C3 H00B 110.0 . . ?
C4 C3 H00B 110.0 . . ?
H00A C3 H00B 108.4 . . ?
B2 O3 C27 107.67(13) . . ?
N005 C4 C7 111.98(14) . . ?
N005 C4 C8 114.09(14) . . ?
C7 C4 C8 106.61(15) . . ?
N005 C4 C3 102.54(13) . . ?
C7 C4 C3 111.28(15) . . ?
C8 C4 C3 110.41(14) . . ?
B2 O4 C28 106.78(13) . . ?
C9 N005 C4 120.66(13) . . ?
C9 N005 C1 126.74(13) . . ?
C4 N005 C1 110.58(13) . . ?
C2 C5 H00C 109.5 . . ?
C2 C5 H00D 109.5 . . ?
H00C C5 H00D 109.5 . . ?
C2 C5 H00E 109.5 . . ?
H00C C5 H00E 109.5 . . ?
H00D C5 H00E 109.5 . . ?
C2 C6 H00L 109.5 . . ?
C2 C6 H6 109.5 . . ?
H00L C6 H6 109.5 . . ?
C2 C6 H00N 109.5 . . ?
H00L C6 H00N 109.5 . . ?
H6 C6 H00N 109.5 . . ?
C4 C7 H00U 109.5 . . ?
C4 C7 H00V 109.5 . . ?
H00U C7 H00V 109.5 . . ?
C4 C7 H00W 109.5 . . ?
H00U C7 H00W 109.5 . . ?
H00V C7 H00W 109.5 . . ?
C10 C9 C14 117.34(15) . . ?
C10 C9 N005 123.23(15) . . ?
C14 C9 N005 119.42(14) . . ?
C4 C8 H00R 109.5 . . ?
C4 C8 H00S 109.5 . . ?
H00R C8 H00S 109.5 . . ?
C4 C8 H00T 109.5 . . ?
H00R C8 H00T 109.5 . . ?
H00S C8 H00T 109.5 . . ?
C11 C10 C9 119.91(16) . . ?
C11 C10 C15 116.00(15) . . ?
C9 C10 C15 124.04(15) . . ?
C12 C13 C14 121.74(17) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C11 C12 C13 118.29(17) . . ?
C11 C12 H00X 120.9 . . ?
C13 C12 H00X 120.9 . . ?
C12 C11 C10 122.41(17) . . ?
C12 C11 H017 118.8 . . ?
C10 C11 H017 118.8 . . ?
C15 C17 H00Y 109.5 . . ?
C15 C17 H00Z 109.5 . . ?
H00Y C17 H00Z 109.5 . . ?
C15 C17 H010 109.5 . . ?
H00Y C17 H010 109.5 . . ?
H00Z C17 H010 109.5 . . ?
C15 C16 H01E 109.5 . . ?
C15 C16 H01F 109.5 . . ?
H01E C16 H01F 109.5 . . ?
C15 C16 H01G 109.5 . . ?
H01E C16 H01G 109.5 . . ?
H01F C16 H01G 109.5 . . ?
C10 C15 C17 109.74(15) . . ?
C10 C15 C16 112.17(15) . . ?
C17 C15 C16 110.48(15) . . ?
C10 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C13 C14 C9 120.22(16) . . ?
C13 C14 C18 116.00(15) . . ?
C9 C14 C18 123.74(15) . . ?
C18 C19 H01Q 109.5 . . ?
C18 C19 H01R 109.5 . . ?
H01Q C19 H01R 109.5 . . ?
C18 C19 H01S 109.5 . . ?
H01Q C19 H01S 109.5 . . ?
H01R C19 H01S 109.5 . . ?
C18 C20 H014 109.5 . . ?
C18 C20 H015 109.5 . . ?
H014 C20 H015 109.5 . . ?
C18 C20 H016 109.5 . . ?
H014 C20 H016 109.5 . . ?
H015 C20 H016 109.5 . . ?
O1 C21 C23 108.57(15) . . ?
O1 C21 C24 105.97(14) . . ?
C23 C21 C24 109.42(16) . . ?
O1 C21 C22 102.81(13) . . ?
C23 C21 C22 115.02(15) . . ?
C24 C21 C22 114.30(15) . . ?
O2 C22 C26 108.67(15) . . ?
O2 C22 C25 106.74(14) . . ?
C26 C22 C25 109.62(16) . . ?
O2 C22 C21 102.66(13) . . ?
C26 C22 C21 114.13(16) . . ?
C25 C22 C21 114.40(15) . . ?
C21 C23 H01K 109.5 . . ?
C21 C23 H01L 109.5 . . ?
H01K C23 H01L 109.5 . . ?
C21 C23 H01M 109.5 . . ?
H01K C23 H01M 109.5 . . ?
H01L C23 H01M 109.5 . . ?
C21 C24 H018 109.5 . . ?
C21 C24 H019 109.5 . . ?
H018 C24 H019 109.5 . . ?
C21 C24 H01A 109.5 . . ?
H018 C24 H01A 109.5 . . ?
H019 C24 H01A 109.5 . . ?
C22 C25 H01H 109.5 . . ?
C22 C25 H01I 109.5 . . ?
H01H C25 H01I 109.5 . . ?
C22 C25 H01J 109.5 . . ?
H01H C25 H01J 109.5 . . ?
H01I C25 H01J 109.5 . . ?
C22 C26 H01N 109.5 . . ?
C22 C26 H01O 109.5 . . ?
H01N C26 H01O 109.5 . . ?
C22 C26 H01P 109.5 . . ?
H01N C26 H01P 109.5 . . ?
H01O C26 H01P 109.5 . . ?
O3 C27 C30 108.95(14) . . ?
O3 C27 C29 106.86(14) . . ?
C30 C27 C29 110.24(15) . . ?
O3 C27 C28 102.00(13) . . ?
C30 C27 C28 114.27(15) . . ?
C29 C27 C28 113.83(15) . . ?
O4 C28 C31 109.01(14) . . ?
O4 C28 C32 106.03(14) . . ?
C31 C28 C32 110.04(15) . . ?
O4 C28 C27 102.41(13) . . ?
C31 C28 C27 115.31(15) . . ?
C32 C28 C27 113.28(15) . . ?
C27 C29 H01B 109.5 . . ?
C27 C29 H01C 109.5 . . ?
H01B C29 H01C 109.5 . . ?
C27 C29 H01D 109.5 . . ?
H01B C29 H01D 109.5 . . ?
H01C C29 H01D 109.5 . . ?
C27 C30 H00O 109.5 . . ?
C27 C30 H00P 109.5 . . ?
H00O C30 H00P 109.5 . . ?
C27 C30 H00Q 109.5 . . ?
H00O C30 H00Q 109.5 . . ?
H00P C30 H00Q 109.5 . . ?
C28 C31 H00I 109.5 . . ?
C28 C31 H00J 109.5 . . ?
H00I C31 H00J 109.5 . . ?
C28 C31 H00K 109.5 . . ?
H00I C31 H00K 109.5 . . ?
H00J C31 H00K 109.5 . . ?
C28 C32 H011 109.5 . . ?
C28 C32 H012 109.5 . . ?
H011 C32 H012 109.5 . . ?
C28 C32 H013 109.5 . . ?
H011 C32 H013 109.5 . . ?
H012 C32 H013 109.5 . . ?
C14 C18 C19 113.00(16) . . ?
C14 C18 C20 110.86(15) . . ?
C19 C18 C20 109.68(15) . . ?
C14 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.072

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1567432'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H39 B2 N O4'
_chemical_formula_sum            'C32 H39 B2 N O4'
_chemical_formula_weight         523.26

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

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

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

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

_cell_length_a                   14.325(2)
_cell_length_b                   12.0505(18)
_cell_length_c                   17.419(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.316(4)
_cell_angle_gamma                90
_cell_volume                     2761.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.292
_cell_measurement_theta_max      26.058

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs 2014/3 (Bruker 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33371
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.567
_diffrn_reflns_theta_max         26.116
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5462
_reflns_number_gt                4633
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.1 (Bruker AXS)'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+1.1816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5462
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.17803(7) 0.44539(7) 0.60315(6) 0.0160(2) Uani 1 1 d . . . . .
B1 B 0.24960(11) 0.36115(12) 0.62202(9) 0.0149(3) Uani 1 1 d . . . . .
N1 N 0.44985(8) 0.33113(8) 0.68971(7) 0.0130(2) Uani 1 1 d . . . . .
C1 C 0.35921(9) 0.37950(10) 0.62048(8) 0.0129(3) Uani 1 1 d . . . . .
O2 O 0.20904(7) 0.26095(7) 0.63424(6) 0.0172(2) Uani 1 1 d . . . . .
B2 B 0.36908(11) 0.50777(12) 0.60706(9) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.35827(10) 0.30883(11) 0.54327(8) 0.0149(3) Uani 1 1 d . . . . .
C3 C 0.38617(10) 0.19344(11) 0.58416(8) 0.0160(3) Uani 1 1 d . . . . .
H00U H 0.4198 0.1487 0.5548 0.019 Uiso 1 1 calc R U . . .
H00V H 0.3240 0.1539 0.5806 0.019 Uiso 1 1 calc R U . . .
O3 O 0.32442(7) 0.55840(7) 0.52920(6) 0.0160(2) Uani 1 1 d . . . . .
C4 C 0.45875(10) 0.20964(10) 0.67660(8) 0.0145(3) Uani 1 1 d . . . . .
O4 O 0.42033(7) 0.58441(7) 0.66850(6) 0.0166(2) Uani 1 1 d . . . . .
C5 C 0.43873(10) 0.34859(11) 0.51189(8) 0.0171(3) Uani 1 1 d . . . . .
H00A H 0.4445 0.2947 0.4719 0.026 Uiso 1 1 calc R U . . .
H00B H 0.5045 0.3556 0.5593 0.026 Uiso 1 1 calc R U . . .
H00C H 0.4186 0.4208 0.4845 0.026 Uiso 1 1 calc R U . . .
C6 C 0.25515(10) 0.30809(11) 0.46855(9) 0.0186(3) Uani 1 1 d . . . . .
H6 H 0.2600 0.2629 0.4235 0.028 Uiso 1 1 calc R U . . .
H00R H 0.2362 0.3842 0.4486 0.028 Uiso 1 1 calc R U . . .
H00S H 0.2034 0.2767 0.4858 0.028 Uiso 1 1 calc R U . . .
C7 C 0.42882(11) 0.13555(11) 0.73494(9) 0.0183(3) Uani 1 1 d . . . . .
H00H H 0.4394 0.0575 0.7247 0.027 Uiso 1 1 calc R U . . .
H00L H 0.3571 0.1476 0.7242 0.027 Uiso 1 1 calc R U . . .
H7 H 0.4709 0.1542 0.7932 0.027 Uiso 1 1 calc R U . . .
C8 C 0.56841(10) 0.17946(11) 0.69188(9) 0.0179(3) Uani 1 1 d . . . . .
H00D H 0.5727 0.0999 0.6822 0.027 Uiso 1 1 calc R U . . .
H00E H 0.6130 0.1974 0.7497 0.027 Uiso 1 1 calc R U . . .
H00G H 0.5897 0.2218 0.6535 0.027 Uiso 1 1 calc R U . . .
C9 C 0.50370(10) 0.37947(10) 0.77116(8) 0.0136(3) Uani 1 1 d . . . . .
C11 C 0.52376(11) 0.41896(11) 0.91416(9) 0.0196(3) Uani 1 1 d . . . . .
H11 H 0.4972 0.4173 0.9562 0.024 Uiso 1 1 calc R U . . .
C10 C 0.46440(10) 0.37962(10) 0.83434(8) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.62009(11) 0.46019(12) 0.93335(9) 0.0222(3) Uani 1 1 d . . . . .
H00X H 0.6600 0.4861 0.9881 0.027 Uiso 1 1 calc R U . . .
C13 C 0.65755(11) 0.46321(11) 0.87170(9) 0.0193(3) Uani 1 1 d . . . . .
H13 H 0.7235 0.4928 0.8847 0.023 Uiso 1 1 calc R U . . .
C16 C 0.28992(11) 0.44621(12) 0.81116(9) 0.0228(3) Uani 1 1 d . . . . .
H00Z H 0.2195 0.4225 0.7962 0.034 Uiso 1 1 calc R U . . .
H010 H 0.2933 0.4959 0.7678 0.034 Uiso 1 1 calc R U . . .
H011 H 0.3142 0.4854 0.8648 0.034 Uiso 1 1 calc R U . . .
C15 C 0.35697(11) 0.34419(11) 0.81842(9) 0.0182(3) Uani 1 1 d . . . . .
H15 H 0.3290 0.3046 0.7635 0.022 Uiso 1 1 calc R U . . .
C14 C 0.60211(10) 0.42432(10) 0.79101(8) 0.0152(3) Uani 1 1 d . . . . .
C19 C 0.66790(12) 0.56211(13) 0.71568(10) 0.0278(4) Uani 1 1 d . . . . .
H01A H 0.6975 0.5696 0.6739 0.042 Uiso 1 1 calc R U . . .
H01B H 0.7139 0.5950 0.7686 0.042 Uiso 1 1 calc R U . . .
H01C H 0.6023 0.6006 0.6960 0.042 Uiso 1 1 calc R U . . .
C18 C 0.65215(10) 0.43858(11) 0.72901(9) 0.0191(3) Uani 1 1 d . . . . .
H00Y H 0.6059 0.4064 0.6742 0.023 Uiso 1 1 calc R U . . .
C17 C 0.35021(13) 0.26470(13) 0.88496(10) 0.0278(3) Uani 1 1 d . . . . .
H01D H 0.2808 0.2357 0.8665 0.042 Uiso 1 1 calc R U . . .
H01E H 0.3678 0.3047 0.9378 0.042 Uiso 1 1 calc R U . . .
H01F H 0.3977 0.2030 0.8930 0.042 Uiso 1 1 calc R U . . .
C20 C 0.75530(11) 0.37975(12) 0.75673(10) 0.0240(3) Uani 1 1 d . . . . .
H014 H 0.7816 0.3869 0.7129 0.036 Uiso 1 1 calc R U . . .
H015 H 0.7470 0.3010 0.7666 0.036 Uiso 1 1 calc R U . . .
H016 H 0.8032 0.4137 0.8084 0.036 Uiso 1 1 calc R U . . .
C21 C 0.09125(10) 0.39633(11) 0.60486(8) 0.0151(3) Uani 1 1 d . . . . .
C22 C -0.00145(10) 0.44364(11) 0.59054(8) 0.0174(3) Uani 1 1 d . . . . .
H22 H -0.0143 0.5201 0.5774 0.021 Uiso 1 1 calc R U . . .
C23 C -0.07547(10) 0.37330(12) 0.59639(8) 0.0191(3) Uani 1 1 d . . . . .
H00T H -0.1408 0.4024 0.5867 0.023 Uiso 1 1 calc R U . . .
C24 C -0.05602(11) 0.26153(12) 0.61612(9) 0.0197(3) Uani 1 1 d . . . . .
H00W H -0.1084 0.2161 0.6197 0.024 Uiso 1 1 calc R U . . .
C25 C 0.03843(11) 0.21455(11) 0.63083(9) 0.0189(3) Uani 1 1 d . . . . .
H25 H 0.0523 0.1384 0.6448 0.023 Uiso 1 1 calc R U . . .
C26 C 0.11025(10) 0.28488(11) 0.62398(8) 0.0152(3) Uani 1 1 d . . . . .
C27 C 0.35210(10) 0.66903(10) 0.54291(8) 0.0142(3) Uani 1 1 d . . . . .
C28 C 0.33149(10) 0.75317(11) 0.48521(9) 0.0178(3) Uani 1 1 d . . . . .
H28 H 0.2909 0.7418 0.4276 0.021 Uiso 1 1 calc R U . . .
C29 C 0.37387(11) 0.85634(11) 0.51640(9) 0.0202(3) Uani 1 1 d . . . . .
H29 H 0.3622 0.9172 0.4790 0.024 Uiso 1 1 calc R U . . .
C30 C 0.43248(11) 0.87196(11) 0.60048(10) 0.0233(3) Uani 1 1 d . . . . .
H013 H 0.4600 0.9434 0.6194 0.028 Uiso 1 1 calc R U . . .
C31 C 0.45243(12) 0.78588(11) 0.65847(9) 0.0226(3) Uani 1 1 d . . . . .
H012 H 0.4926 0.7965 0.7163 0.027 Uiso 1 1 calc R U . . .
C32 C 0.41034(10) 0.68467(11) 0.62668(8) 0.0158(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 B1 1.3867(18) . ?
O1 C21 1.3875(16) . ?
B1 O2 1.3923(17) . ?
B1 C1 1.5963(19) . ?
N1 C9 1.4425(17) . ?
N1 C4 1.4950(15) . ?
N1 C1 1.4968(16) . ?
C1 B2 1.5780(19) . ?
C1 C2 1.5874(18) . ?
O2 C26 1.3849(16) . ?
B2 O4 1.3840(17) . ?
B2 O3 1.3907(17) . ?
C2 C6 1.5343(18) . ?
C2 C5 1.5347(18) . ?
C2 C3 1.5413(18) . ?
C3 C4 1.5449(18) . ?
C3 H00U 0.9900 . ?
C3 H00V 0.9900 . ?
O3 C27 1.3844(15) . ?
C4 C8 1.5296(19) . ?
C4 C7 1.5358(18) . ?
O4 C32 1.3886(15) . ?
C5 H00A 0.9800 . ?
C5 H00B 0.9800 . ?
C5 H00C 0.9800 . ?
C6 H6 0.9800 . ?
C6 H00R 0.9800 . ?
C6 H00S 0.9800 . ?
C7 H00H 0.9800 . ?
C7 H00L 0.9800 . ?
C7 H7 0.9800 . ?
C8 H00D 0.9800 . ?
C8 H00E 0.9800 . ?
C8 H00G 0.9800 . ?
C9 C14 1.4188(19) . ?
C9 C10 1.4207(19) . ?
C11 C12 1.378(2) . ?
C11 C10 1.395(2) . ?
C11 H11 0.9500 . ?
C10 C15 1.5132(19) . ?
C12 C13 1.378(2) . ?
C12 H00X 0.9500 . ?
C13 C14 1.3936(19) . ?
C13 H13 0.9500 . ?
C16 C15 1.5341(19) . ?
C16 H00Z 0.9800 . ?
C16 H010 0.9800 . ?
C16 H011 0.9800 . ?
C15 C17 1.5359(19) . ?
C15 H15 1.0000 . ?
C14 C18 1.5240(19) . ?
C19 C18 1.5370(19) . ?
C19 H01A 0.9800 . ?
C19 H01B 0.9800 . ?
C19 H01C 0.9800 . ?
C18 C20 1.534(2) . ?
C18 H00Y 1.0000 . ?
C17 H01D 0.9800 . ?
C17 H01E 0.9800 . ?
C17 H01F 0.9800 . ?
C20 H014 0.9800 . ?
C20 H015 0.9800 . ?
C20 H016 0.9800 . ?
C21 C22 1.3742(19) . ?
C21 C26 1.3845(19) . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(2) . ?
C23 H00T 0.9500 . ?
C24 C25 1.394(2) . ?
C24 H00W 0.9500 . ?
C25 C26 1.3741(19) . ?
C25 H25 0.9500 . ?
C27 C28 1.3749(19) . ?
C27 C32 1.3774(19) . ?
C28 C29 1.396(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(2) . ?
C30 H013 0.9500 . ?
C31 C32 1.3760(19) . ?
C31 H012 0.9500 . ?

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
B1 O1 C21 105.53(10) . . ?
O1 B1 O2 110.91(12) . . ?
O1 B1 C1 122.31(12) . . ?
O2 B1 C1 126.54(12) . . ?
C9 N1 C4 120.06(10) . . ?
C9 N1 C1 126.22(10) . . ?
C4 N1 C1 110.95(10) . . ?
N1 C1 B2 113.63(10) . . ?
N1 C1 C2 100.81(10) . . ?
B2 C1 C2 111.79(10) . . ?
N1 C1 B1 118.54(11) . . ?
B2 C1 B1 106.54(10) . . ?
C2 C1 B1 105.15(10) . . ?
C26 O2 B1 105.47(10) . . ?
O4 B2 O3 111.09(11) . . ?
O4 B2 C1 126.18(12) . . ?
O3 B2 C1 122.73(12) . . ?
C6 C2 C5 107.84(11) . . ?
C6 C2 C3 111.92(11) . . ?
C5 C2 C3 110.63(11) . . ?
C6 C2 C1 113.85(11) . . ?
C5 C2 C1 112.24(10) . . ?
C3 C2 C1 100.30(10) . . ?
C2 C3 C4 108.19(10) . . ?
C2 C3 H00U 110.1 . . ?
C4 C3 H00U 110.1 . . ?
C2 C3 H00V 110.1 . . ?
C4 C3 H00V 110.1 . . ?
H00U C3 H00V 108.4 . . ?
C27 O3 B2 105.34(10) . . ?
N1 C4 C8 110.49(10) . . ?
N1 C4 C7 113.90(11) . . ?
C8 C4 C7 106.45(11) . . ?
N1 C4 C3 102.71(10) . . ?
C8 C4 C3 111.87(11) . . ?
C7 C4 C3 111.55(11) . . ?
B2 O4 C32 105.19(10) . . ?
C2 C5 H00A 109.5 . . ?
C2 C5 H00B 109.5 . . ?
H00A C5 H00B 109.5 . . ?
C2 C5 H00C 109.5 . . ?
H00A C5 H00C 109.5 . . ?
H00B C5 H00C 109.5 . . ?
C2 C6 H6 109.5 . . ?
C2 C6 H00R 109.5 . . ?
H6 C6 H00R 109.5 . . ?
C2 C6 H00S 109.5 . . ?
H6 C6 H00S 109.5 . . ?
H00R C6 H00S 109.5 . . ?
C4 C7 H00H 109.5 . . ?
C4 C7 H00L 109.5 . . ?
H00H C7 H00L 109.5 . . ?
C4 C7 H7 109.5 . . ?
H00H C7 H7 109.5 . . ?
H00L C7 H7 109.5 . . ?
C4 C8 H00D 109.5 . . ?
C4 C8 H00E 109.5 . . ?
H00D C8 H00E 109.5 . . ?
C4 C8 H00G 109.5 . . ?
H00D C8 H00G 109.5 . . ?
H00E C8 H00G 109.5 . . ?
C14 C9 C10 118.09(12) . . ?
C14 C9 N1 119.11(11) . . ?
C10 C9 N1 122.73(12) . . ?
C12 C11 C10 121.43(13) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C10 C9 120.04(12) . . ?
C11 C10 C15 116.94(12) . . ?
C9 C10 C15 122.94(12) . . ?
C11 C12 C13 118.82(13) . . ?
C11 C12 H00X 120.6 . . ?
C13 C12 H00X 120.6 . . ?
C12 C13 C14 122.34(13) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C16 H00Z 109.5 . . ?
C15 C16 H010 109.5 . . ?
H00Z C16 H010 109.5 . . ?
C15 C16 H011 109.5 . . ?
H00Z C16 H011 109.5 . . ?
H010 C16 H011 109.5 . . ?
C10 C15 C16 110.31(11) . . ?
C10 C15 C17 113.64(12) . . ?
C16 C15 C17 109.73(12) . . ?
C10 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C13 C14 C9 119.24(12) . . ?
C13 C14 C18 115.89(12) . . ?
C9 C14 C18 124.82(12) . . ?
C18 C19 H01A 109.5 . . ?
C18 C19 H01B 109.5 . . ?
H01A C19 H01B 109.5 . . ?
C18 C19 H01C 109.5 . . ?
H01A C19 H01C 109.5 . . ?
H01B C19 H01C 109.5 . . ?
C14 C18 C20 112.91(12) . . ?
C14 C18 C19 110.76(12) . . ?
C20 C18 C19 108.33(11) . . ?
C14 C18 H00Y 108.2 . . ?
C20 C18 H00Y 108.2 . . ?
C19 C18 H00Y 108.2 . . ?
C15 C17 H01D 109.5 . . ?
C15 C17 H01E 109.5 . . ?
H01D C17 H01E 109.5 . . ?
C15 C17 H01F 109.5 . . ?
H01D C17 H01F 109.5 . . ?
H01E C17 H01F 109.5 . . ?
C18 C20 H014 109.5 . . ?
C18 C20 H015 109.5 . . ?
H014 C20 H015 109.5 . . ?
C18 C20 H016 109.5 . . ?
H014 C20 H016 109.5 . . ?
H015 C20 H016 109.5 . . ?
C22 C21 C26 122.00(12) . . ?
C22 C21 O1 128.97(12) . . ?
C26 C21 O1 109.02(11) . . ?
C21 C22 C23 116.31(13) . . ?
C21 C22 H22 121.8 . . ?
C23 C22 H22 121.8 . . ?
C24 C23 C22 121.59(13) . . ?
C24 C23 H00T 119.2 . . ?
C22 C23 H00T 119.2 . . ?
C23 C24 C25 121.58(13) . . ?
C23 C24 H00W 119.2 . . ?
C25 C24 H00W 119.2 . . ?
C26 C25 C24 116.05(13) . . ?
C26 C25 H25 122.0 . . ?
C24 C25 H25 122.0 . . ?
C25 C26 C21 122.45(12) . . ?
C25 C26 O2 128.49(12) . . ?
C21 C26 O2 109.06(11) . . ?
C28 C27 C32 122.57(12) . . ?
C28 C27 O3 128.32(12) . . ?
C32 C27 O3 109.06(11) . . ?
C27 C28 C29 115.97(13) . . ?
C27 C28 H28 122.0 . . ?
C29 C28 H28 122.0 . . ?
C30 C29 C28 121.45(13) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 121.98(13) . . ?
C29 C30 H013 119.0 . . ?
C31 C30 H013 119.0 . . ?
C32 C31 C30 115.84(13) . . ?
C32 C31 H012 122.1 . . ?
C30 C31 H012 122.1 . . ?
C31 C32 C27 122.19(12) . . ?
C31 C32 O4 128.49(13) . . ?
C27 C32 O4 109.28(11) . . ?

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.047

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1567433'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H51 B2 N O4'
_chemical_formula_sum            'C30 H51 B2 N O4'
_chemical_formula_weight         511.33

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   19.384(2)
_cell_length_b                   10.3921(13)
_cell_length_c                   15.1929(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3060.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.225
_cell_measurement_theta_max      26.342

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2014/3 (Bruker 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39145
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6267
_reflns_number_gt                5907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX2 ver. 2014.1 (Bruker AXS)'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.6615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2717 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6267
_refine_ls_number_parameters     346
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.30403(8) 0.10893(14) 0.53850(12) 0.0333(4) Uani 1 1 d . . . . .
C1 C 0.36691(10) 0.30625(19) 0.59478(13) 0.0196(4) Uani 1 1 d . . . . .
B1 B 0.30513(12) 0.2012(2) 0.60179(16) 0.0221(5) Uani 1 1 d . . . . .
O2 O 0.25763(7) 0.20300(14) 0.66816(10) 0.0262(3) Uani 1 1 d . . . . .
C2 C 0.41451(10) 0.2919(2) 0.67807(13) 0.0223(4) Uani 1 1 d . . . . .
B2 B 0.40203(12) 0.2751(2) 0.50187(16) 0.0200(4) Uani 1 1 d . . . . .
O3 O 0.36721(7) 0.31145(13) 0.42831(9) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.37340(11) 0.3709(2) 0.74575(13) 0.0240(4) Uani 1 1 d . . . . .
H3A H 0.4044 0.4022 0.7929 0.029 Uiso 1 1 calc R U . . .
H3B H 0.3371 0.3170 0.7729 0.029 Uiso 1 1 calc R U . . .
C4 C 0.34055(10) 0.48570(19) 0.69678(13) 0.0212(4) Uani 1 1 d . . . . .
O4 O 0.46249(7) 0.20922(15) 0.49785(10) 0.0282(3) Uani 1 1 d . . . . .
N005 N 0.34587(8) 0.44517(15) 0.60338(11) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.42245(12) 0.1525(2) 0.70894(16) 0.0310(5) Uani 1 1 d . . . . .
H5A H 0.4426 0.1008 0.6615 0.047 Uiso 1 1 calc R U . . .
H5B H 0.3771 0.1177 0.7246 0.047 Uiso 1 1 calc R U . . .
H5C H 0.4528 0.1497 0.7605 0.047 Uiso 1 1 calc R U . . .
C6 C 0.48753(11) 0.3466(2) 0.66602(15) 0.0270(4) Uani 1 1 d . . . . .
H6A H 0.5135 0.2916 0.6254 0.041 Uiso 1 1 calc R U . . .
H6B H 0.5111 0.3492 0.7231 0.041 Uiso 1 1 calc R U . . .
H6C H 0.4846 0.4339 0.6419 0.041 Uiso 1 1 calc R U . . .
C7 C 0.38033(12) 0.6103(2) 0.71491(15) 0.0281(5) Uani 1 1 d . . . . .
H7A H 0.4297 0.5958 0.7049 0.042 Uiso 1 1 calc R U . . .
H7B H 0.3729 0.6367 0.7761 0.042 Uiso 1 1 calc R U . . .
H7C H 0.3639 0.6781 0.6753 0.042 Uiso 1 1 calc R U . . .
C8 C 0.26619(11) 0.5074(2) 0.72822(15) 0.0254(4) Uani 1 1 d . . . . .
H8A H 0.2458 0.5793 0.6956 0.038 Uiso 1 1 calc R U . . .
H8B H 0.2663 0.5274 0.7913 0.038 Uiso 1 1 calc R U . . .
H8C H 0.2390 0.4294 0.7179 0.038 Uiso 1 1 calc R U . . .
C9 C 0.32130(10) 0.52717(17) 0.53368(13) 0.0185(4) Uani 1 1 d . . . . .
C11 C 0.34261(12) 0.6998(2) 0.42865(15) 0.0283(5) Uani 1 1 d . . . . .
H11 H 0.3736 0.7597 0.4028 0.034 Uiso 1 1 calc R U . . .
C12 C 0.27514(13) 0.6968(2) 0.40042(15) 0.0320(5) Uani 1 1 d . . . . .
H12 H 0.2594 0.7552 0.3567 0.038 Uiso 1 1 calc R U . . .
C13 C 0.23104(12) 0.6080(2) 0.43636(15) 0.0294(5) Uani 1 1 d . . . . .
H13 H 0.1847 0.6045 0.4161 0.035 Uiso 1 1 calc R U . . .
C14 C 0.25250(10) 0.52224(19) 0.50216(14) 0.0224(4) Uani 1 1 d . . . . .
C15 C 0.44340(11) 0.6251(2) 0.51455(14) 0.0265(5) Uani 1 1 d . . . . .
H15 H 0.4523 0.5703 0.5675 0.032 Uiso 1 1 calc R U . . .
C16 C 0.48628(12) 0.5708(3) 0.43824(17) 0.0374(6) Uani 1 1 d . . . . .
H16A H 0.4762 0.6194 0.3845 0.056 Uiso 1 1 calc R U . . .
H16B H 0.4745 0.4800 0.4292 0.056 Uiso 1 1 calc R U . . .
H16C H 0.5355 0.5784 0.4523 0.056 Uiso 1 1 calc R U . . .
C17 C 0.46769(13) 0.7613(2) 0.53575(17) 0.0375(6) Uani 1 1 d . . . . .
H17A H 0.4665 0.8138 0.4822 0.056 Uiso 1 1 calc R U . . .
H17B H 0.5150 0.7583 0.5586 0.056 Uiso 1 1 calc R U . . .
H17C H 0.4372 0.7994 0.5801 0.056 Uiso 1 1 calc R U . . .
C18 C 0.20016(10) 0.4224(2) 0.53114(15) 0.0265(4) Uani 1 1 d . . . . .
H18 H 0.2207 0.3725 0.5810 0.032 Uiso 1 1 calc R U . . .
C19 C 0.18601(11) 0.3284(2) 0.45537(16) 0.0311(5) Uani 1 1 d . . . . .
H19A H 0.1665 0.3755 0.4053 0.047 Uiso 1 1 calc R U . . .
H19B H 0.1533 0.2625 0.4749 0.047 Uiso 1 1 calc R U . . .
H19C H 0.2293 0.2873 0.4375 0.047 Uiso 1 1 calc R U . . .
C20 C 0.13244(11) 0.4827(3) 0.56354(18) 0.0370(6) Uani 1 1 d . . . . .
H20A H 0.1095 0.5264 0.5145 0.056 Uiso 1 1 calc R U . . .
H20B H 0.1424 0.5451 0.6102 0.056 Uiso 1 1 calc R U . . .
H20C H 0.1022 0.4150 0.5866 0.056 Uiso 1 1 calc R U . . .
C21 C 0.24915(13) 0.0156(2) 0.53264(19) 0.0379(6) Uani 1 1 d . . . . .
H21A H 0.2678 -0.0658 0.5086 0.045 Uiso 1 1 calc R U . . .
H21B H 0.2135 0.0475 0.4914 0.045 Uiso 1 1 calc R U . . .
C22 C 0.21584(12) -0.0110(2) 0.62184(17) 0.0336(5) Uani 1 1 d . . . . .
C23 C 0.19927(11) 0.1176(2) 0.66388(16) 0.0297(5) Uani 1 1 d . . . . .
H23A H 0.1620 0.1597 0.6298 0.036 Uiso 1 1 calc R U . . .
H23B H 0.1818 0.1025 0.7242 0.036 Uiso 1 1 calc R U . . .
C24 C 0.26359(15) -0.0905(3) 0.6801(3) 0.0612(10) Uani 1 1 d . . . . .
H24A H 0.2695 -0.1763 0.6545 0.092 Uiso 1 1 calc R U . . .
H24B H 0.2434 -0.0984 0.7390 0.092 Uiso 1 1 calc R U . . .
H24C H 0.3086 -0.0479 0.6843 0.092 Uiso 1 1 calc R U . . .
C25 C 0.14861(13) -0.0845(2) 0.60590(19) 0.0399(6) Uani 1 1 d . . . . .
H25A H 0.1179 -0.0326 0.5689 0.060 Uiso 1 1 calc R U . . .
H25B H 0.1261 -0.1019 0.6624 0.060 Uiso 1 1 calc R U . . .
H25C H 0.1588 -0.1660 0.5762 0.060 Uiso 1 1 calc R U . . .
C26 C 0.39147(12) 0.2774(2) 0.34281(14) 0.0248(4) Uani 1 1 d . . . . .
H26A H 0.4160 0.3520 0.3171 0.030 Uiso 1 1 calc R U . . .
H26B H 0.3513 0.2584 0.3047 0.030 Uiso 1 1 calc R U . . .
C27 C 0.43958(10) 0.16173(19) 0.34243(14) 0.0224(4) Uani 1 1 d . . . . .
C28 C 0.49311(11) 0.1832(2) 0.41373(15) 0.0288(5) Uani 1 1 d . . . . .
H28A H 0.5226 0.1058 0.4185 0.035 Uiso 1 1 calc R U . . .
H28B H 0.5229 0.2565 0.3968 0.035 Uiso 1 1 calc R U . . .
C29 C 0.40042(12) 0.0367(2) 0.35901(16) 0.0301(5) Uani 1 1 d . . . . .
H29A H 0.3651 0.0255 0.3135 0.045 Uiso 1 1 calc R U . . .
H29B H 0.3783 0.0403 0.4170 0.045 Uiso 1 1 calc R U . . .
H29C H 0.4327 -0.0358 0.3572 0.045 Uiso 1 1 calc R U . . .
C30 C 0.47589(13) 0.1549(2) 0.25332(15) 0.0305(5) Uani 1 1 d . . . . .
H30A H 0.4418 0.1384 0.2070 0.046 Uiso 1 1 calc R U . . .
H30B H 0.5099 0.0851 0.2541 0.046 Uiso 1 1 calc R U . . .
H30C H 0.4993 0.2367 0.2416 0.046 Uiso 1 1 calc R U . . .
C10 C 0.36662(11) 0.61747(18) 0.49405(13) 0.0220(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 B1 1.358(3) . ?
O1 C21 1.443(3) . ?
C1 N005 1.506(2) . ?
C1 C2 1.573(3) . ?
C1 B2 1.600(3) . ?
C1 B1 1.624(3) . ?
B1 O2 1.366(3) . ?
O2 C23 1.440(2) . ?
C2 C5 1.531(3) . ?
C2 C6 1.536(3) . ?
C2 C3 1.538(3) . ?
B2 O4 1.359(3) . ?
B2 O3 1.359(3) . ?
O3 C26 1.426(3) . ?
C3 C4 1.543(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N005 1.484(3) . ?
C4 C7 1.532(3) . ?
C4 C8 1.535(3) . ?
O4 C28 1.435(3) . ?
N005 C9 1.440(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.418(3) . ?
C9 C10 1.419(3) . ?
C11 C12 1.377(3) . ?
C11 C10 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(3) . ?
C13 H13 0.9500 . ?
C14 C18 1.516(3) . ?
C15 C10 1.523(3) . ?
C15 C17 1.527(3) . ?
C15 C16 1.534(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.534(3) . ?
C18 C20 1.535(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.526(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.515(3) . ?
C22 C24 1.524(4) . ?
C22 C25 1.530(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.521(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(3) . ?
C27 C29 1.525(3) . ?
C27 C30 1.527(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
B1 O1 C21 122.02(18) . . ?
N005 C1 C2 100.36(16) . . ?
N005 C1 B2 112.69(15) . . ?
C2 C1 B2 116.16(16) . . ?
N005 C1 B1 116.04(15) . . ?
C2 C1 B1 108.42(16) . . ?
B2 C1 B1 103.63(17) . . ?
O1 B1 O2 121.43(19) . . ?
O1 B1 C1 116.09(19) . . ?
O2 B1 C1 122.5(2) . . ?
B1 O2 C23 119.22(17) . . ?
C5 C2 C6 107.10(17) . . ?
C5 C2 C3 110.64(17) . . ?
C6 C2 C3 111.07(18) . . ?
C5 C2 C1 113.27(18) . . ?
C6 C2 C1 114.17(16) . . ?
C3 C2 C1 100.56(15) . . ?
O4 B2 O3 122.1(2) . . ?
O4 B2 C1 120.57(18) . . ?
O3 B2 C1 117.24(17) . . ?
B2 O3 C26 121.07(16) . . ?
C2 C3 C4 107.70(16) . . ?
C2 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N005 C4 C7 112.14(17) . . ?
N005 C4 C8 113.86(17) . . ?
C7 C4 C8 106.99(17) . . ?
N005 C4 C3 102.29(16) . . ?
C7 C4 C3 111.05(17) . . ?
C8 C4 C3 110.55(17) . . ?
B2 O4 C28 119.46(17) . . ?
C9 N005 C4 120.81(15) . . ?
C9 N005 C1 126.37(16) . . ?
C4 N005 C1 111.96(15) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.56(17) . . ?
C14 C9 N005 122.54(17) . . ?
C10 C9 N005 119.89(17) . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.8(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 119.78(19) . . ?
C13 C14 C18 116.31(19) . . ?
C9 C14 C18 123.79(18) . . ?
C10 C15 C17 113.12(19) . . ?
C10 C15 C16 110.86(18) . . ?
C17 C15 C16 109.45(19) . . ?
C10 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 109.70(18) . . ?
C14 C18 C20 112.72(18) . . ?
C19 C18 C20 110.33(18) . . ?
C14 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 112.3(2) . . ?
O1 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
O1 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C24 111.2(2) . . ?
C23 C22 C21 107.73(19) . . ?
C24 C22 C21 110.9(2) . . ?
C23 C22 C25 109.0(2) . . ?
C24 C22 C25 109.8(2) . . ?
C21 C22 C25 108.1(2) . . ?
O2 C23 C22 113.35(18) . . ?
O2 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
O2 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 C27 113.69(17) . . ?
O3 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
O3 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 107.48(18) . . ?
C28 C27 C29 110.36(18) . . ?
C26 C27 C29 111.52(17) . . ?
C28 C27 C30 108.95(17) . . ?
C26 C27 C30 108.83(18) . . ?
C29 C27 C30 109.63(18) . . ?
O4 C28 C27 112.40(16) . . ?
O4 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
O4 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C10 C9 120.17(19) . . ?
C11 C10 C15 116.18(18) . . ?
C9 C10 C15 123.53(17) . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.033

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 1567434'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H39 B2 N O4'
_chemical_formula_sum            'C24 H39 B2 N O4'
_chemical_formula_weight         427.18

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5144(9)
_cell_length_b                   15.1352(14)
_cell_length_c                   18.5970(17)
_cell_angle_alpha                113.046(2)
_cell_angle_beta                 95.252(2)
_cell_angle_gamma                95.926(2)
_cell_volume                     2425.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7064
_cell_measurement_theta_min      2.175
_cell_measurement_theta_max      25.965

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs 2014/3 (Bruker 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  helios
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21765
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.202
_diffrn_reflns_theta_max         26.039
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9509
_reflns_number_gt                7022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.1 (Bruker AXS)'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+0.8594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9509
_refine_ls_number_parameters     575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.76829(13) 0.19369(8) 0.66227(7) 0.0276(3) Uani 1 1 d . . . . .
N1 N 0.74867(14) 0.26314(9) 0.48661(7) 0.0174(3) Uani 1 1 d . . . . .
B1 B 0.7130(2) 0.19492(13) 0.59237(10) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.74359(17) 0.28706(11) 0.57261(9) 0.0169(3) Uani 1 1 d . . . . .
B2 B 0.6296(2) 0.35475(13) 0.61360(10) 0.0173(4) Uani 1 1 d . . . . .
O2 O 0.62218(16) 0.11327(9) 0.54553(7) 0.0385(4) Uani 1 1 d . . . . .
N2 N 0.69499(13) 0.78896(9) 1.00930(7) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.89561(17) 0.34854(12) 0.60987(9) 0.0220(4) Uani 1 1 d . . . . .
O3 O 0.61475(13) 0.44354(8) 0.61266(6) 0.0237(3) Uani 1 1 d . . . . .
B3 B 0.5206(2) 0.72607(13) 0.87318(10) 0.0166(4) Uani 1 1 d . . . . .
C3 C 0.90890(18) 0.40840(12) 0.55963(10) 0.0261(4) Uani 1 1 d . . . . .
H01N H 1.0107 0.4266 0.5571 0.031 Uiso 1 1 calc R U . . .
H01O H 0.8669 0.4687 0.5836 0.031 Uiso 1 1 calc R U . . .
O4 O 0.53876(12) 0.32891(8) 0.65726(6) 0.0215(3) Uani 1 1 d . . . . .
B4 B 0.65912(19) 0.61234(13) 0.90889(10) 0.0165(4) Uani 1 1 d . . . . .
C4 C 0.82871(18) 0.34580(12) 0.47569(9) 0.0220(4) Uani 1 1 d . . . . .
O5 O 0.43189(12) 0.64156(8) 0.82573(6) 0.0206(3) Uani 1 1 d . . . . .
C5 C 1.01309(18) 0.28480(14) 0.60023(10) 0.0311(4) Uani 1 1 d . . . . .
H025 H 1.0063 0.2404 0.5446 0.047 Uiso 1 1 calc R U . . .
H026 H 1.0016 0.2471 0.6324 0.047 Uiso 1 1 calc R U . . .
H027 H 1.1066 0.3260 0.6176 0.047 Uiso 1 1 calc R U . . .
C27 C 0.79524(18) 0.87555(11) 0.93995(9) 0.0202(4) Uani 1 1 d . . . . .
H00A H 0.7263 0.9009 0.9126 0.024 Uiso 1 1 calc R U . . .
H00B H 0.8917 0.9113 0.9458 0.024 Uiso 1 1 calc R U . . .
C26 C 0.79250(17) 0.76611(11) 0.89173(9) 0.0182(3) Uani 1 1 d . . . . .
C25 C 0.66559(16) 0.72286(11) 0.92303(9) 0.0154(3) Uani 1 1 d . . . . .
C6 C 0.90812(19) 0.41428(13) 0.69807(10) 0.0274(4) Uani 1 1 d . . . . .
H01S H 1.0043 0.4517 0.7168 0.041 Uiso 1 1 calc R U . . .
H01T H 0.8904 0.3742 0.7278 0.041 Uiso 1 1 calc R U . . .
H01U H 0.8376 0.4589 0.7060 0.041 Uiso 1 1 calc R U . . .
O6 O 0.47495(12) 0.80631(8) 0.86723(6) 0.0213(3) Uani 1 1 d . . . . .
C7 C 0.73232(19) 0.40408(12) 0.44712(10) 0.0257(4) Uani 1 1 d . . . . .
H01H H 0.7913 0.4573 0.4414 0.039 Uiso 1 1 calc R U . . .
H01I H 0.6677 0.4308 0.4857 0.039 Uiso 1 1 calc R U . . .
H01J H 0.6763 0.3614 0.3960 0.039 Uiso 1 1 calc R U . . .
O7 O 0.71849(12) 0.54593(8) 0.85099(6) 0.0218(3) Uani 1 1 d . . . . .
C9 C 0.65772(17) 0.18780(11) 0.41981(9) 0.0167(3) Uani 1 1 d . . . . .
C8 C 0.9328(2) 0.31116(13) 0.41567(10) 0.0305(4) Uani 1 1 d . . . . .
H022 H 0.8795 0.2662 0.3645 0.046 Uiso 1 1 calc R U . . .
H023 H 1.0016 0.2780 0.4342 0.046 Uiso 1 1 calc R U . . .
H024 H 0.9839 0.3672 0.4101 0.046 Uiso 1 1 calc R U . . .
O8 O 0.58412(12) 0.57287(7) 0.95098(6) 0.0193(3) Uani 1 1 d . . . . .
C24 C 0.45117(19) 0.40429(12) 0.68736(10) 0.0249(4) Uani 1 1 d . . . . .
H00X H 0.4653 0.4329 0.7458 0.030 Uiso 1 1 calc R U . . .
H00Y H 0.3488 0.3781 0.6678 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5009(2) 0.47960(13) 0.65645(11) 0.0320(4) Uani 1 1 d . . . . .
H014 H 0.4218 0.4871 0.6218 0.038 Uiso 1 1 calc R U . . .
H015 H 0.5356 0.5433 0.7007 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6042(3) 0.05415(15) 0.59030(12) 0.0583(8) Uani 1 1 d . . . . .
H029 H 0.6162 -0.0137 0.5584 0.070 Uiso 1 1 calc R U . . .
H02A H 0.5082 0.0544 0.6069 0.070 Uiso 1 1 calc R U . . .
C29 C 0.93488(17) 0.73486(12) 0.90954(10) 0.0234(4) Uani 1 1 d . . . . .
H01K H 0.9312 0.6653 0.8776 0.035 Uiso 1 1 calc R U . . .
H01L H 0.9525 0.7474 0.9657 0.035 Uiso 1 1 calc R U . . .
H01M H 1.0121 0.7718 0.8968 0.035 Uiso 1 1 calc R U . . .
C13 C 0.43805(18) 0.12446(11) 0.32686(9) 0.0212(4) Uani 1 1 d . . . . .
H13 H 0.3419 0.1295 0.3121 0.025 Uiso 1 1 calc R U . . .
C10 C 0.71625(19) 0.10613(12) 0.37126(10) 0.0240(4) Uani 1 1 d . . . . .
C11 C 0.6362(2) 0.03912(12) 0.30093(10) 0.0263(4) Uani 1 1 d . . . . .
H11 H 0.6771 -0.0144 0.2682 0.032 Uiso 1 1 calc R U . . .
C12 C 0.49888(19) 0.04872(12) 0.27778(9) 0.0243(4) Uani 1 1 d . . . . .
H12 H 0.4469 0.0038 0.2287 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8612(2) 0.08330(14) 0.39321(11) 0.0382(5) Uani 1 1 d . . . . .
H028 H 0.9106 0.1402 0.4414 0.046 Uiso 1 1 calc R U . . .
C28 C 0.75496(17) 0.88983(11) 1.02187(9) 0.0172(3) Uani 1 1 d . . . . .
C17 C 0.8444(3) -0.00557(15) 0.41394(13) 0.0571(7) Uani 1 1 d . . . . .
H02E H 0.7973 -0.0627 0.3674 0.086 Uiso 1 1 calc R U . . .
H02F H 0.7863 0.0064 0.4568 0.086 Uiso 1 1 calc R U . . .
H02G H 0.9387 -0.0172 0.4309 0.086 Uiso 1 1 calc R U . . .
C30 C 0.76617(19) 0.73990(12) 0.80270(9) 0.0239(4) Uani 1 1 d . . . . .
H01C H 0.7581 0.6694 0.7739 0.036 Uiso 1 1 calc R U . . .
H01D H 0.8461 0.7721 0.7878 0.036 Uiso 1 1 calc R U . . .
H01E H 0.6775 0.7615 0.7895 0.036 Uiso 1 1 calc R U . . .
C31 C 0.64854(18) 0.96162(11) 1.04579(10) 0.0217(4) Uani 1 1 d . . . . .
H00F H 0.6925 1.0252 1.0499 0.033 Uiso 1 1 calc R U . . .
H00G H 0.6216 0.9677 1.0970 0.033 Uiso 1 1 calc R U . . .
H00I H 0.5632 0.9380 1.0059 0.033 Uiso 1 1 calc R U . . .
C32 C 0.88536(18) 0.92968(12) 1.08633(10) 0.0225(4) Uani 1 1 d . . . . .
H00S H 0.9598 0.8886 1.0703 0.034 Uiso 1 1 calc R U . . .
H00U H 0.8577 0.9297 1.1358 0.034 Uiso 1 1 calc R U . . .
H00W H 0.9220 0.9962 1.0941 0.034 Uiso 1 1 calc R U . . .
C33 C 0.63954(16) 0.77303(10) 1.07349(8) 0.0140(3) Uani 1 1 d . . . . .
C34 C 0.49760(16) 0.78270(10) 1.08854(9) 0.0152(3) Uani 1 1 d . . . . .
C35 C 0.45712(17) 0.77897(10) 1.15771(9) 0.0171(3) Uani 1 1 d . . . . .
H35 H 0.3615 0.7852 1.1673 0.020 Uiso 1 1 calc R U . . .
C36 C 0.55162(17) 0.76653(11) 1.21265(9) 0.0177(3) Uani 1 1 d . . . . .
H36 H 0.5238 0.7684 1.2609 0.021 Uiso 1 1 calc R U . . .
C37 C 0.68752(17) 0.75126(11) 1.19569(9) 0.0182(3) Uani 1 1 d . . . . .
H37 H 0.7523 0.7403 1.2323 0.022 Uiso 1 1 calc R U . . .
C38 C 0.73261(17) 0.75147(10) 1.12658(9) 0.0161(3) Uani 1 1 d . . . . .
C39 C 0.38135(16) 0.79008(11) 1.03035(9) 0.0171(3) Uani 1 1 d . . . . .
H39 H 0.4285 0.8018 0.9883 0.020 Uiso 1 1 calc R U . . .
C40 C 0.29608(18) 0.87328(12) 1.06703(10) 0.0215(4) Uani 1 1 d . . . . .
H00L H 0.2250 0.8747 1.0260 0.032 Uiso 1 1 calc R U . . .
H00M H 0.3611 0.9351 1.0904 0.032 Uiso 1 1 calc R U . . .
H00O H 0.2476 0.8633 1.1081 0.032 Uiso 1 1 calc R U . . .
C41 C 0.28013(17) 0.69292(11) 0.99051(9) 0.0212(4) Uani 1 1 d . . . . .
H00P H 0.2085 0.6967 0.9508 0.032 Uiso 1 1 calc R U . . .
H00Q H 0.2322 0.6794 1.0304 0.032 Uiso 1 1 calc R U . . .
H00R H 0.3351 0.6407 0.9649 0.032 Uiso 1 1 calc R U . . .
C42 C 0.87705(17) 0.72068(12) 1.10915(9) 0.0214(4) Uani 1 1 d . . . . .
H42 H 0.8991 0.7310 1.0612 0.026 Uiso 1 1 calc R U . . .
C43 C 0.8708(2) 0.61152(13) 1.09028(11) 0.0303(4) Uani 1 1 d . . . . .
H016 H 0.7900 0.5745 1.0489 0.045 Uiso 1 1 calc R U . . .
H017 H 0.8585 0.6004 1.1380 0.045 Uiso 1 1 calc R U . . .
H018 H 0.9598 0.5902 1.0719 0.045 Uiso 1 1 calc R U . . .
C44 C 0.99989(18) 0.77771(13) 1.17615(10) 0.0273(4) Uani 1 1 d . . . . .
H01P H 1.0897 0.7555 1.1601 0.041 Uiso 1 1 calc R U . . .
H01Q H 0.9822 0.7670 1.2234 0.041 Uiso 1 1 calc R U . . .
H01R H 1.0063 0.8471 1.1878 0.041 Uiso 1 1 calc R U . . .
C45 C 0.31156(18) 0.66623(12) 0.78817(10) 0.0245(4) Uani 1 1 d . . . . .
H01F H 0.2230 0.6529 0.8087 0.029 Uiso 1 1 calc R U . . .
H01G H 0.2978 0.6285 0.7303 0.029 Uiso 1 1 calc R U . . .
C46 C 0.3492(2) 0.77428(13) 0.80870(11) 0.0296(4) Uani 1 1 d . . . . .
H01X H 0.3692 0.7856 0.7614 0.036 Uiso 1 1 calc R U . . .
H01Y H 0.2700 0.8092 0.8303 0.036 Uiso 1 1 calc R U . . .
C47 C 0.69524(19) 0.45530(11) 0.86080(10) 0.0220(4) Uani 1 1 d . . . . .
H00C H 0.7831 0.4444 0.8870 0.026 Uiso 1 1 calc R U . . .
H00E H 0.6648 0.3997 0.8092 0.026 Uiso 1 1 calc R U . . .
C48 C 0.57753(19) 0.46842(11) 0.91241(10) 0.0227(4) Uani 1 1 d . . . . .
H01A H 0.4832 0.4374 0.8800 0.027 Uiso 1 1 calc R U . . .
H01B H 0.5952 0.4402 0.9516 0.027 Uiso 1 1 calc R U . . .
C19 C 0.32971(19) 0.22428(14) 0.48807(10) 0.0311(4) Uani 1 1 d . . . . .
H01Z H 0.2590 0.1737 0.4472 0.047 Uiso 1 1 calc R U . . .
H010 H 0.2809 0.2744 0.5233 0.047 Uiso 1 1 calc R U . . .
H012 H 0.3834 0.1954 0.5186 0.047 Uiso 1 1 calc R U . . .
C14 C 0.51397(17) 0.19398(11) 0.39763(9) 0.0178(3) Uani 1 1 d . . . . .
C18 C 0.43263(17) 0.27006(12) 0.44912(9) 0.0218(4) Uani 1 1 d . . . . .
H18 H 0.5035 0.3210 0.4921 0.026 Uiso 1 1 calc R U . . .
C16 C 0.9571(2) 0.06627(17) 0.32829(13) 0.0525(6) Uani 1 1 d . . . . .
H02B H 0.9189 0.0049 0.2833 0.079 Uiso 1 1 calc R U . . .
H02C H 1.0541 0.0632 0.3491 0.079 Uiso 1 1 calc R U . . .
H02D H 0.9595 0.1198 0.3111 0.079 Uiso 1 1 calc R U . . .
C20 C 0.3512(2) 0.32030(13) 0.40513(11) 0.0312(4) Uani 1 1 d . . . . .
H019 H 0.4159 0.3443 0.3764 0.047 Uiso 1 1 calc R U . . .
H020 H 0.3137 0.3750 0.4431 0.047 Uiso 1 1 calc R U . . .
H021 H 0.2719 0.2738 0.3676 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7179(2) 0.09984(12) 0.66059(10) 0.0276(4) Uani 1 1 d . . . . .
H01V H 0.6783 0.1065 0.7096 0.033 Uiso 1 1 calc R U . . .
H01W H 0.7963 0.0604 0.6549 0.033 Uiso 1 1 calc R U . . .


_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 B1 1.365(2) . ?
O1 C21 1.4390(19) . ?
N1 C9 1.4432(19) . ?
N1 C4 1.4889(19) . ?
N1 C1 1.5019(19) . ?
B1 O2 1.353(2) . ?
B1 C1 1.581(2) . ?
C1 C2 1.572(2) . ?
C1 B2 1.605(2) . ?
B2 O4 1.366(2) . ?
B2 O3 1.372(2) . ?
O2 C22 1.449(2) . ?
N2 C33 1.4407(18) . ?
N2 C28 1.4925(18) . ?
N2 C25 1.5022(19) . ?
C2 C5 1.528(3) . ?
C2 C6 1.535(2) . ?
C2 C3 1.540(2) . ?
O3 C23 1.439(2) . ?
B3 O6 1.371(2) . ?
B3 O5 1.373(2) . ?
B3 C25 1.606(2) . ?
C3 C4 1.546(2) . ?
C3 H01N 0.9900 . ?
C3 H01O 0.9900 . ?
O4 C24 1.446(2) . ?
B4 O8 1.364(2) . ?
B4 O7 1.367(2) . ?
B4 C25 1.582(2) . ?
C4 C7 1.532(2) . ?
C4 C8 1.534(2) . ?
O5 C45 1.444(2) . ?
C5 H025 0.9800 . ?
C5 H026 0.9800 . ?
C5 H027 0.9800 . ?
C27 C26 1.540(2) . ?
C27 C28 1.543(2) . ?
C27 H00A 0.9900 . ?
C27 H00B 0.9900 . ?
C26 C29 1.530(2) . ?
C26 C30 1.533(2) . ?
C26 C25 1.578(2) . ?
C6 H01S 0.9800 . ?
C6 H01T 0.9800 . ?
C6 H01U 0.9800 . ?
O6 C46 1.442(2) . ?
C7 H01H 0.9800 . ?
C7 H01I 0.9800 . ?
C7 H01J 0.9800 . ?
O7 C47 1.4508(18) . ?
C9 C14 1.415(2) . ?
C9 C10 1.419(2) . ?
C8 H022 0.9800 . ?
C8 H023 0.9800 . ?
C8 H024 0.9800 . ?
O8 C48 1.4495(18) . ?
C24 C23 1.518(2) . ?
C24 H00X 0.9900 . ?
C24 H00Y 0.9900 . ?
C23 H014 0.9900 . ?
C23 H015 0.9900 . ?
C22 C21 1.495(3) . ?
C22 H029 0.9900 . ?
C22 H02A 0.9900 . ?
C29 H01K 0.9800 . ?
C29 H01L 0.9800 . ?
C29 H01M 0.9800 . ?
C13 C12 1.377(2) . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C10 C11 1.393(2) . ?
C10 C15 1.515(3) . ?
C11 C12 1.378(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C15 C17 1.535(3) . ?
C15 C16 1.537(3) . ?
C15 H028 1.0000 . ?
C28 C31 1.528(2) . ?
C28 C32 1.532(2) . ?
C17 H02E 0.9800 . ?
C17 H02F 0.9800 . ?
C17 H02G 0.9800 . ?
C30 H01C 0.9800 . ?
C30 H01D 0.9800 . ?
C30 H01E 0.9800 . ?
C31 H00F 0.9800 . ?
C31 H00G 0.9800 . ?
C31 H00I 0.9800 . ?
C32 H00S 0.9800 . ?
C32 H00U 0.9800 . ?
C32 H00W 0.9800 . ?
C33 C34 1.415(2) . ?
C33 C38 1.420(2) . ?
C34 C35 1.396(2) . ?
C34 C39 1.519(2) . ?
C35 C36 1.380(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(2) . ?
C37 H37 0.9500 . ?
C38 C42 1.519(2) . ?
C39 C40 1.533(2) . ?
C39 C41 1.537(2) . ?
C39 H39 1.0000 . ?
C40 H00L 0.9800 . ?
C40 H00M 0.9800 . ?
C40 H00O 0.9800 . ?
C41 H00P 0.9800 . ?
C41 H00Q 0.9800 . ?
C41 H00R 0.9800 . ?
C42 C44 1.532(2) . ?
C42 C43 1.542(2) . ?
C42 H42 1.0000 . ?
C43 H016 0.9800 . ?
C43 H017 0.9800 . ?
C43 H018 0.9800 . ?
C44 H01P 0.9800 . ?
C44 H01Q 0.9800 . ?
C44 H01R 0.9800 . ?
C45 C46 1.521(2) . ?
C45 H01F 0.9900 . ?
C45 H01G 0.9900 . ?
C46 H01X 0.9900 . ?
C46 H01Y 0.9900 . ?
C47 C48 1.519(2) . ?
C47 H00C 0.9900 . ?
C47 H00E 0.9900 . ?
C48 H01A 0.9900 . ?
C48 H01B 0.9900 . ?
C19 C18 1.532(2) . ?
C19 H01Z 0.9800 . ?
C19 H010 0.9800 . ?
C19 H012 0.9800 . ?
C14 C18 1.516(2) . ?
C18 C20 1.530(2) . ?
C18 H18 1.0000 . ?
C16 H02B 0.9800 . ?
C16 H02C 0.9800 . ?
C16 H02D 0.9800 . ?
C20 H019 0.9800 . ?
C20 H020 0.9800 . ?
C20 H021 0.9800 . ?
C21 H01V 0.9900 . ?
C21 H01W 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 C21 107.51(12) . . ?
C9 N1 C4 119.06(12) . . ?
C9 N1 C1 127.51(12) . . ?
C4 N1 C1 110.91(11) . . ?
O2 B1 O1 113.32(15) . . ?
O2 B1 C1 124.16(15) . . ?
O1 B1 C1 122.33(14) . . ?
N1 C1 C2 100.65(12) . . ?
N1 C1 B1 114.00(12) . . ?
C2 C1 B1 114.07(14) . . ?
N1 C1 B2 117.17(13) . . ?
C2 C1 B2 106.65(12) . . ?
B1 C1 B2 104.42(13) . . ?
O4 B2 O3 112.70(15) . . ?
O4 B2 C1 121.18(14) . . ?
O3 B2 C1 126.07(14) . . ?
B1 O2 C22 107.11(14) . . ?
C33 N2 C28 118.78(11) . . ?
C33 N2 C25 127.54(11) . . ?
C28 N2 C25 111.42(11) . . ?
C5 C2 C6 107.37(14) . . ?
C5 C2 C3 111.14(14) . . ?
C6 C2 C3 111.52(14) . . ?
C5 C2 C1 112.28(13) . . ?
C6 C2 C1 114.02(13) . . ?
C3 C2 C1 100.51(13) . . ?
B2 O3 C23 108.15(13) . . ?
O6 B3 O5 112.49(15) . . ?
O6 B3 C25 127.07(14) . . ?
O5 B3 C25 120.28(14) . . ?
C2 C3 C4 108.30(13) . . ?
C2 C3 H01N 110.0 . . ?
C4 C3 H01N 110.0 . . ?
C2 C3 H01O 110.0 . . ?
C4 C3 H01O 110.0 . . ?
H01N C3 H01O 108.4 . . ?
B2 O4 C24 108.48(13) . . ?
O8 B4 O7 113.36(14) . . ?
O8 B4 C25 122.18(14) . . ?
O7 B4 C25 124.32(14) . . ?
N1 C4 C7 113.59(13) . . ?
N1 C4 C8 111.56(13) . . ?
C7 C4 C8 107.00(14) . . ?
N1 C4 C3 102.34(12) . . ?
C7 C4 C3 110.95(14) . . ?
C8 C4 C3 111.46(14) . . ?
B3 O5 C45 108.21(12) . . ?
C2 C5 H025 109.5 . . ?
C2 C5 H026 109.5 . . ?
H025 C5 H026 109.5 . . ?
C2 C5 H027 109.5 . . ?
H025 C5 H027 109.5 . . ?
H026 C5 H027 109.5 . . ?
C26 C27 C28 108.23(12) . . ?
C26 C27 H00A 110.1 . . ?
C28 C27 H00A 110.1 . . ?
C26 C27 H00B 110.1 . . ?
C28 C27 H00B 110.1 . . ?
H00A C27 H00B 108.4 . . ?
C29 C26 C30 107.33(13) . . ?
C29 C26 C27 110.94(13) . . ?
C30 C26 C27 111.55(13) . . ?
C29 C26 C25 113.00(13) . . ?
C30 C26 C25 113.68(13) . . ?
C27 C26 C25 100.32(12) . . ?
N2 C25 C26 100.46(11) . . ?
N2 C25 B4 111.96(12) . . ?
C26 C25 B4 115.94(13) . . ?
N2 C25 B3 117.78(13) . . ?
C26 C25 B3 106.73(12) . . ?
B4 C25 B3 104.38(12) . . ?
C2 C6 H01S 109.5 . . ?
C2 C6 H01T 109.5 . . ?
H01S C6 H01T 109.5 . . ?
C2 C6 H01U 109.5 . . ?
H01S C6 H01U 109.5 . . ?
H01T C6 H01U 109.5 . . ?
B3 O6 C46 108.29(13) . . ?
C4 C7 H01H 109.5 . . ?
C4 C7 H01I 109.5 . . ?
H01H C7 H01I 109.5 . . ?
C4 C7 H01J 109.5 . . ?
H01H C7 H01J 109.5 . . ?
H01I C7 H01J 109.5 . . ?
B4 O7 C47 106.90(12) . . ?
C14 C9 C10 118.02(14) . . ?
C14 C9 N1 122.91(14) . . ?
C10 C9 N1 118.97(15) . . ?
C4 C8 H022 109.5 . . ?
C4 C8 H023 109.5 . . ?
H022 C8 H023 109.5 . . ?
C4 C8 H024 109.5 . . ?
H022 C8 H024 109.5 . . ?
H023 C8 H024 109.5 . . ?
B4 O8 C48 107.11(12) . . ?
O4 C24 C23 104.94(13) . . ?
O4 C24 H00X 110.8 . . ?
C23 C24 H00X 110.8 . . ?
O4 C24 H00Y 110.8 . . ?
C23 C24 H00Y 110.8 . . ?
H00X C24 H00Y 108.8 . . ?
O3 C23 C24 105.68(14) . . ?
O3 C23 H014 110.6 . . ?
C24 C23 H014 110.6 . . ?
O3 C23 H015 110.6 . . ?
C24 C23 H015 110.6 . . ?
H014 C23 H015 108.7 . . ?
O2 C22 C21 105.16(15) . . ?
O2 C22 H029 110.7 . . ?
C21 C22 H029 110.7 . . ?
O2 C22 H02A 110.7 . . ?
C21 C22 H02A 110.7 . . ?
H029 C22 H02A 108.8 . . ?
C26 C29 H01K 109.5 . . ?
C26 C29 H01L 109.5 . . ?
H01K C29 H01L 109.5 . . ?
C26 C29 H01M 109.5 . . ?
H01K C29 H01M 109.5 . . ?
H01L C29 H01M 109.5 . . ?
C12 C13 C14 121.70(16) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C11 C10 C9 119.85(16) . . ?
C11 C10 C15 116.42(15) . . ?
C9 C10 C15 123.65(15) . . ?
C12 C11 C10 121.52(16) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C11 119.02(15) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C10 C15 C17 110.40(18) . . ?
C10 C15 C16 113.28(17) . . ?
C17 C15 C16 109.55(18) . . ?
C10 C15 H028 107.8 . . ?
C17 C15 H028 107.8 . . ?
C16 C15 H028 107.8 . . ?
N2 C28 C31 113.62(12) . . ?
N2 C28 C32 110.93(12) . . ?
C31 C28 C32 107.35(13) . . ?
N2 C28 C27 102.20(11) . . ?
C31 C28 C27 110.80(13) . . ?
C32 C28 C27 111.99(13) . . ?
C15 C17 H02E 109.5 . . ?
C15 C17 H02F 109.5 . . ?
H02E C17 H02F 109.5 . . ?
C15 C17 H02G 109.5 . . ?
H02E C17 H02G 109.5 . . ?
H02F C17 H02G 109.5 . . ?
C26 C30 H01C 109.5 . . ?
C26 C30 H01D 109.5 . . ?
H01C C30 H01D 109.5 . . ?
C26 C30 H01E 109.5 . . ?
H01C C30 H01E 109.5 . . ?
H01D C30 H01E 109.5 . . ?
C28 C31 H00F 109.5 . . ?
C28 C31 H00G 109.5 . . ?
H00F C31 H00G 109.5 . . ?
C28 C31 H00I 109.5 . . ?
H00F C31 H00I 109.5 . . ?
H00G C31 H00I 109.5 . . ?
C28 C32 H00S 109.5 . . ?
C28 C32 H00U 109.5 . . ?
H00S C32 H00U 109.5 . . ?
C28 C32 H00W 109.5 . . ?
H00S C32 H00W 109.5 . . ?
H00U C32 H00W 109.5 . . ?
C34 C33 C38 118.14(13) . . ?
C34 C33 N2 122.82(14) . . ?
C38 C33 N2 118.96(14) . . ?
C35 C34 C33 119.45(14) . . ?
C35 C34 C39 116.99(14) . . ?
C33 C34 C39 123.42(13) . . ?
C36 C35 C34 122.10(15) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C35 118.36(14) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 121.98(15) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C33 119.56(15) . . ?
C37 C38 C42 117.15(14) . . ?
C33 C38 C42 123.13(13) . . ?
C34 C39 C40 113.96(13) . . ?
C34 C39 C41 109.64(12) . . ?
C40 C39 C41 110.13(13) . . ?
C34 C39 H39 107.6 . . ?
C40 C39 H39 107.6 . . ?
C41 C39 H39 107.6 . . ?
C39 C40 H00L 109.5 . . ?
C39 C40 H00M 109.5 . . ?
H00L C40 H00M 109.5 . . ?
C39 C40 H00O 109.5 . . ?
H00L C40 H00O 109.5 . . ?
H00M C40 H00O 109.5 . . ?
C39 C41 H00P 109.5 . . ?
C39 C41 H00Q 109.5 . . ?
H00P C41 H00Q 109.5 . . ?
C39 C41 H00R 109.5 . . ?
H00P C41 H00R 109.5 . . ?
H00Q C41 H00R 109.5 . . ?
C38 C42 C44 114.07(14) . . ?
C38 C42 C43 110.01(13) . . ?
C44 C42 C43 108.76(14) . . ?
C38 C42 H42 107.9 . . ?
C44 C42 H42 107.9 . . ?
C43 C42 H42 107.9 . . ?
C42 C43 H016 109.5 . . ?
C42 C43 H017 109.5 . . ?
H016 C43 H017 109.5 . . ?
C42 C43 H018 109.5 . . ?
H016 C43 H018 109.5 . . ?
H017 C43 H018 109.5 . . ?
C42 C44 H01P 109.5 . . ?
C42 C44 H01Q 109.5 . . ?
H01P C44 H01Q 109.5 . . ?
C42 C44 H01R 109.5 . . ?
H01P C44 H01R 109.5 . . ?
H01Q C44 H01R 109.5 . . ?
O5 C45 C46 104.98(13) . . ?
O5 C45 H01F 110.8 . . ?
C46 C45 H01F 110.8 . . ?
O5 C45 H01G 110.8 . . ?
C46 C45 H01G 110.8 . . ?
H01F C45 H01G 108.8 . . ?
O6 C46 C45 105.07(14) . . ?
O6 C46 H01X 110.7 . . ?
C45 C46 H01X 110.7 . . ?
O6 C46 H01Y 110.7 . . ?
C45 C46 H01Y 110.7 . . ?
H01X C46 H01Y 108.8 . . ?
O7 C47 C48 104.06(12) . . ?
O7 C47 H00C 110.9 . . ?
C48 C47 H00C 110.9 . . ?
O7 C47 H00E 110.9 . . ?
C48 C47 H00E 110.9 . . ?
H00C C47 H00E 109.0 . . ?
O8 C48 C47 103.98(12) . . ?
O8 C48 H01A 111.0 . . ?
C47 C48 H01A 111.0 . . ?
O8 C48 H01B 111.0 . . ?
C47 C48 H01B 111.0 . . ?
H01A C48 H01B 109.0 . . ?
C18 C19 H01Z 109.5 . . ?
C18 C19 H010 109.5 . . ?
H01Z C19 H010 109.5 . . ?
C18 C19 H012 109.5 . . ?
H01Z C19 H012 109.5 . . ?
H010 C19 H012 109.5 . . ?
C13 C14 C9 119.66(15) . . ?
C13 C14 C18 116.79(15) . . ?
C9 C14 C18 123.46(14) . . ?
C14 C18 C20 113.86(14) . . ?
C14 C18 C19 109.76(14) . . ?
C20 C18 C19 109.94(15) . . ?
C14 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C15 C16 H02B 109.5 . . ?
C15 C16 H02C 109.5 . . ?
H02B C16 H02C 109.5 . . ?
C15 C16 H02D 109.5 . . ?
H02B C16 H02D 109.5 . . ?
H02C C16 H02D 109.5 . . ?
C18 C20 H019 109.5 . . ?
C18 C20 H020 109.5 . . ?
H019 C20 H020 109.5 . . ?
C18 C20 H021 109.5 . . ?
H019 C20 H021 109.5 . . ?
H020 C20 H021 109.5 . . ?
O1 C21 C22 104.89(13) . . ?
O1 C21 H01V 110.8 . . ?
C22 C21 H01V 110.8 . . ?
O1 C21 H01W 110.8 . . ?
C22 C21 H01W 110.8 . . ?
H01V C21 H01W 108.8 . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.043

_shelxl_version_number           2014/6

