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

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

data_test_a
_database_code_depnum_ccdc_archive 'CCDC 1830168'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H57 B N2 O'
_chemical_formula_sum            'C48 H57 B N2 O'
_chemical_formula_weight         688.76

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                   12.799(2)
_cell_length_b                   13.808(2)
_cell_length_c                   13.844(2)
_cell_angle_alpha                64.938(4)
_cell_angle_beta                 70.414(4)
_cell_angle_gamma                66.334(4)
_cell_volume                     1989.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8921
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.95


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            53613
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.657
_diffrn_reflns_theta_max         26.372
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8139
_reflns_number_gt                5655
_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. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

A BUMP 0.01 restraint was applied to avoid intramolecular H-H contacts.

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+1.2634P] 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         8139
_refine_ls_number_parameters     477
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.037
_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 0.37188(12) 0.50528(11) 0.31325(11) 0.0252(3) Uani 1 1 d . . . . .
N1 N 0.20545(14) 0.66539(13) 0.31128(12) 0.0180(3) Uani 1 1 d . . . . .
H1 H 0.1311 0.6982 0.3087 0.022 Uiso 1 1 calc R U . . .
N2 N 0.21056(14) 0.51422(13) 0.24803(13) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.39152(19) 0.45677(16) 0.41516(17) 0.0260(5) Uani 1 1 d . . . . .
C2 C 0.3135(2) 0.43050(18) 0.50451(18) 0.0319(5) Uani 1 1 d . . . . .
H2A H 0.2357 0.4459 0.4998 0.038 Uiso 1 1 calc R U . . .
H2B H 0.3351 0.3962 0.5735 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5181(2) 0.4314(2) 0.4139(2) 0.0377(6) Uani 1 1 d . . . . .
H3A H 0.5330 0.3883 0.4878 0.057 Uiso 1 1 calc R U . . .
H3B H 0.5365 0.5019 0.3874 0.057 Uiso 1 1 calc R U . . .
H3C H 0.5669 0.3876 0.3657 0.057 Uiso 1 1 calc R U . . .
C4 C 0.26109(16) 0.72264(15) 0.33434(15) 0.0164(4) Uani 1 1 d . . . . .
C5 C 0.35537(16) 0.75675(15) 0.25918(15) 0.0165(4) Uani 1 1 d . . . . .
C6 C 0.40360(16) 0.81756(15) 0.28156(15) 0.0178(4) Uani 1 1 d . . . . .
H6 H 0.4699 0.8374 0.2321 0.021 Uiso 1 1 calc R U . . .
C7 C 0.35893(16) 0.85017(15) 0.37282(15) 0.0173(4) Uani 1 1 d . . . . .
C8 C 0.26385(16) 0.81710(15) 0.44514(15) 0.0174(4) Uani 1 1 d . . . . .
H8 H 0.2309 0.8392 0.5079 0.021 Uiso 1 1 calc R U . . .
C9 C 0.21527(16) 0.75257(15) 0.42862(14) 0.0161(4) Uani 1 1 d . . . . .
C10 C 0.40638(17) 0.92503(16) 0.39163(16) 0.0203(4) Uani 1 1 d . . . . .
C11 C 0.31207(19) 1.03889(17) 0.38215(18) 0.0269(5) Uani 1 1 d . . . . .
H11A H 0.3410 1.0888 0.3928 0.040 Uiso 1 1 calc R U . . .
H11B H 0.2423 1.0282 0.4378 0.040 Uiso 1 1 calc R U . . .
H11C H 0.2927 1.0724 0.3098 0.040 Uiso 1 1 calc R U . . .
C12 C 0.51527(19) 0.9462(2) 0.30740(19) 0.0315(5) Uani 1 1 d . . . . .
H12A H 0.5427 0.9935 0.3235 0.047 Uiso 1 1 calc R U . . .
H12B H 0.4966 0.9842 0.2346 0.047 Uiso 1 1 calc R U . . .
H12C H 0.5763 0.8744 0.3101 0.047 Uiso 1 1 calc R U . . .
C13 C 0.43650(19) 0.87154(18) 0.50485(17) 0.0281(5) Uani 1 1 d . . . . .
H13A H 0.4632 0.9220 0.5171 0.042 Uiso 1 1 calc R U . . .
H13B H 0.4984 0.7999 0.5097 0.042 Uiso 1 1 calc R U . . .
H13C H 0.3673 0.8585 0.5602 0.042 Uiso 1 1 calc R U . . .
C14 C 0.39663(16) 0.74232(16) 0.14764(15) 0.0177(4) Uani 1 1 d . . . . .
H14 H 0.3983 0.6652 0.1593 0.021 Uiso 1 1 calc R U . . .
C15 C 0.31158(17) 0.82489(16) 0.07210(15) 0.0194(4) Uani 1 1 d . . . . .
C16 C 0.32617(19) 0.81010(18) -0.02561(16) 0.0264(5) Uani 1 1 d . . . . .
H16 H 0.3876 0.7491 -0.0433 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2519(2) 0.8836(2) -0.09722(17) 0.0335(5) Uani 1 1 d . . . . .
H17 H 0.2626 0.8726 -0.1635 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1624(2) 0.9729(2) -0.07272(18) 0.0337(5) Uani 1 1 d . . . . .
H18 H 0.1117 1.0235 -0.1220 0.040 Uiso 1 1 calc R U . . .
C19 C 0.14723(19) 0.98794(18) 0.02426(17) 0.0288(5) Uani 1 1 d . . . . .
H19 H 0.0857 1.0490 0.0418 0.035 Uiso 1 1 calc R U . . .
C20 C 0.22121(18) 0.91462(16) 0.09584(16) 0.0230(4) Uani 1 1 d . . . . .
H20 H 0.2099 0.9259 0.1622 0.028 Uiso 1 1 calc R U . . .
C21 C 0.52047(17) 0.74857(16) 0.09718(15) 0.0187(4) Uani 1 1 d . . . . .
C22 C 0.54483(18) 0.84482(17) 0.01895(16) 0.0240(4) Uani 1 1 d . . . . .
H22 H 0.4833 0.9075 -0.0103 0.029 Uiso 1 1 calc R U . . .
C23 C 0.65791(19) 0.85078(19) -0.01711(18) 0.0299(5) Uani 1 1 d . . . . .
H23 H 0.6731 0.9174 -0.0707 0.036 Uiso 1 1 calc R U . . .
C24 C 0.74799(19) 0.7609(2) 0.02416(18) 0.0316(5) Uani 1 1 d . . . . .
H24 H 0.8251 0.7657 0.0005 0.038 Uiso 1 1 calc R U . . .
C25 C 0.72554(19) 0.6634(2) 0.10039(18) 0.0315(5) Uani 1 1 d . . . . .
H25 H 0.7875 0.6005 0.1284 0.038 Uiso 1 1 calc R U . . .
C26 C 0.61269(18) 0.65750(18) 0.13599(17) 0.0255(5) Uani 1 1 d . . . . .
H26 H 0.5982 0.5899 0.1879 0.031 Uiso 1 1 calc R U . . .
C27 C 0.10743(16) 0.72212(15) 0.50749(14) 0.0169(4) Uani 1 1 d . . . . .
H27 H 0.1204 0.6421 0.5184 0.020 Uiso 1 1 calc R U . . .
C28 C -0.00122(16) 0.79128(16) 0.45843(14) 0.0176(4) Uani 1 1 d . . . . .
C29 C -0.01264(17) 0.89925(17) 0.38413(16) 0.0225(4) Uani 1 1 d . . . . .
H29 H 0.0475 0.9318 0.3644 0.027 Uiso 1 1 calc R U . . .
C30 C -0.11091(18) 0.96014(18) 0.33835(17) 0.0270(5) Uani 1 1 d . . . . .
H30 H -0.1181 1.0343 0.2884 0.032 Uiso 1 1 calc R U . . .
C31 C -0.19868(18) 0.91317(19) 0.36524(17) 0.0280(5) Uani 1 1 d . . . . .
H31 H -0.2648 0.9539 0.3321 0.034 Uiso 1 1 calc R U . . .
C32 C -0.18925(18) 0.80719(18) 0.44031(16) 0.0249(5) Uani 1 1 d . . . . .
H32 H -0.2497 0.7751 0.4599 0.030 Uiso 1 1 calc R U . . .
C33 C -0.09202(17) 0.74692(17) 0.48754(16) 0.0216(4) Uani 1 1 d . . . . .
H33 H -0.0873 0.6744 0.5404 0.026 Uiso 1 1 calc R U . . .
C34 C 0.09126(16) 0.72790(16) 0.61926(15) 0.0180(4) Uani 1 1 d . . . . .
C35 C 0.17112(18) 0.64981(17) 0.68536(16) 0.0246(5) Uani 1 1 d . . . . .
H35 H 0.2327 0.5929 0.6609 0.030 Uiso 1 1 calc R U . . .
C36 C 0.16167(19) 0.65423(19) 0.78577(17) 0.0302(5) Uani 1 1 d . . . . .
H36 H 0.2174 0.6013 0.8293 0.036 Uiso 1 1 calc R U . . .
C37 C 0.0713(2) 0.73555(19) 0.82347(16) 0.0298(5) Uani 1 1 d . . . . .
H37 H 0.0650 0.7387 0.8925 0.036 Uiso 1 1 calc R U . . .
C38 C -0.00922(19) 0.81172(18) 0.76006(16) 0.0276(5) Uani 1 1 d . . . . .
H38 H -0.0722 0.8667 0.7861 0.033 Uiso 1 1 calc R U . . .
C39 C 0.00111(17) 0.80862(17) 0.65819(16) 0.0218(4) Uani 1 1 d . . . . .
H39 H -0.0543 0.8625 0.6146 0.026 Uiso 1 1 calc R U . . .
C40 C 0.09167(18) 0.57800(17) 0.21843(16) 0.0235(4) Uani 1 1 d . . . . .
C41 C 0.0941(2) 0.68478(19) 0.12171(19) 0.0351(5) Uani 1 1 d . . . . .
H41A H 0.0152 0.7267 0.1075 0.053 Uiso 1 1 calc R U . . .
H41B H 0.1454 0.6656 0.0575 0.053 Uiso 1 1 calc R U . . .
H41C H 0.1231 0.7310 0.1377 0.053 Uiso 1 1 calc R U . . .
C42 C 0.00112(19) 0.6044(2) 0.31660(19) 0.0356(6) Uani 1 1 d . . . . .
H42A H -0.0695 0.5886 0.3231 0.053 Uiso 1 1 calc R U . . .
H42B H -0.0178 0.6838 0.3066 0.053 Uiso 1 1 calc R U . . .
H42C H 0.0328 0.5577 0.3829 0.053 Uiso 1 1 calc R U . . .
C43 C 0.0461(2) 0.5061(2) 0.19198(19) 0.0334(5) Uani 1 1 d . . . . .
H43A H 0.0226 0.4492 0.2608 0.040 Uiso 1 1 calc R U . . .
H43B H -0.0244 0.5551 0.1610 0.040 Uiso 1 1 calc R U . . .
C44 C 0.1303(2) 0.4475(2) 0.11486(19) 0.0354(6) Uani 1 1 d . . . . .
H44A H 0.1575 0.5018 0.0456 0.042 Uiso 1 1 calc R U . . .
H44B H 0.0939 0.4060 0.0991 0.042 Uiso 1 1 calc R U . . .
C45 C 0.2306(2) 0.36727(19) 0.17176(19) 0.0359(6) Uani 1 1 d . . . . .
H45A H 0.2874 0.3228 0.1254 0.043 Uiso 1 1 calc R U . . .
H45B H 0.2006 0.3144 0.2407 0.043 Uiso 1 1 calc R U . . .
C46 C 0.29387(18) 0.42498(17) 0.19715(16) 0.0249(5) Uani 1 1 d . . . . .
C47 C 0.3726(2) 0.32678(18) 0.27362(18) 0.0343(5) Uani 1 1 d . . . . .
H47A H 0.4040 0.2617 0.2492 0.052 Uiso 1 1 calc R U . . .
H47B H 0.3270 0.3072 0.3479 0.052 Uiso 1 1 calc R U . . .
H47C H 0.4369 0.3491 0.2723 0.052 Uiso 1 1 calc R U . . .
C48 C 0.3719(2) 0.47763(19) 0.09338(18) 0.0359(6) Uani 1 1 d . . . . .
H48A H 0.4260 0.4200 0.0614 0.054 Uiso 1 1 calc R U . . .
H48B H 0.4160 0.5099 0.1107 0.054 Uiso 1 1 calc R U . . .
H48C H 0.3238 0.5368 0.0414 0.054 Uiso 1 1 calc R U . . .
B1 B 0.25762(19) 0.56100(18) 0.29205(17) 0.0192(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.343(2) . ?
O1 B1 1.418(3) . ?
N1 B1 1.424(3) . ?
N1 C4 1.433(2) . ?
N1 H1 0.8800 . ?
N2 B1 1.429(3) . ?
N2 C40 1.515(3) . ?
N2 C46 1.526(3) . ?
C1 C2 1.320(3) . ?
C1 C3 1.509(3) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.400(3) . ?
C4 C9 1.403(3) . ?
C5 C6 1.395(3) . ?
C5 C14 1.527(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 C10 1.531(3) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C27 1.530(3) . ?
C10 C12 1.528(3) . ?
C10 C13 1.532(3) . ?
C10 C11 1.534(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C21 1.524(3) . ?
C14 C15 1.528(3) . ?
C14 H14 1.0000 . ?
C15 C20 1.386(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 C26 1.387(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C34 1.523(3) . ?
C27 C28 1.525(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.389(3) . ?
C28 C33 1.392(3) . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.387(3) . ?
C34 C35 1.397(3) . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.518(3) . ?
C40 C42 1.532(3) . ?
C40 C43 1.541(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.489(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.514(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.537(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C48 1.525(3) . ?
C46 C47 1.542(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C1 O1 B1 121.66(16) . . ?
B1 N1 C4 126.92(16) . . ?
B1 N1 H1 116.5 . . ?
C4 N1 H1 116.5 . . ?
B1 N2 C40 119.23(16) . . ?
B1 N2 C46 118.46(16) . . ?
C40 N2 C46 119.14(15) . . ?
C2 C1 O1 125.6(2) . . ?
C2 C1 C3 123.9(2) . . ?
O1 C1 C3 110.40(18) . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 119.64(16) . . ?
C5 C4 N1 120.34(16) . . ?
C9 C4 N1 119.83(16) . . ?
C6 C5 C4 118.87(17) . . ?
C6 C5 C14 118.94(16) . . ?
C4 C5 C14 121.73(16) . . ?
C7 C6 C5 122.79(17) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C8 117.16(17) . . ?
C6 C7 C10 122.22(16) . . ?
C8 C7 C10 120.52(17) . . ?
C7 C8 C9 122.25(17) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C4 119.22(16) . . ?
C8 C9 C27 120.67(16) . . ?
C4 C9 C27 119.94(16) . . ?
C12 C10 C7 112.62(16) . . ?
C12 C10 C13 108.26(17) . . ?
C7 C10 C13 110.37(16) . . ?
C12 C10 C11 107.74(17) . . ?
C7 C10 C11 107.96(16) . . ?
C13 C10 C11 109.83(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C14 C5 111.37(15) . . ?
C21 C14 C15 112.33(15) . . ?
C5 C14 C15 111.69(15) . . ?
C21 C14 H14 107.0 . . ?
C5 C14 H14 107.0 . . ?
C15 C14 H14 107.0 . . ?
C20 C15 C16 118.44(18) . . ?
C20 C15 C14 122.97(17) . . ?
C16 C15 C14 118.59(18) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.3(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.88(19) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 C26 118.09(18) . . ?
C22 C21 C14 122.64(18) . . ?
C26 C21 C14 119.11(17) . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.1(2) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C34 C27 C28 112.31(15) . . ?
C34 C27 C9 112.78(15) . . ?
C28 C27 C9 111.37(15) . . ?
C34 C27 H27 106.6 . . ?
C28 C27 H27 106.6 . . ?
C9 C27 H27 106.6 . . ?
C29 C28 C33 118.25(18) . . ?
C29 C28 C27 121.47(17) . . ?
C33 C28 C27 120.28(17) . . ?
C30 C29 C28 120.77(19) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.24(19) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 119.43(19) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.40(19) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 120.84(19) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C39 C34 C35 118.18(18) . . ?
C39 C34 C27 122.82(17) . . ?
C35 C34 C27 119.00(17) . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.3(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.4(2) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 120.83(19) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
N2 C40 C41 111.27(17) . . ?
N2 C40 C42 110.29(16) . . ?
C41 C40 C42 110.72(19) . . ?
N2 C40 C43 111.76(17) . . ?
C41 C40 C43 108.86(18) . . ?
C42 C40 C43 103.69(17) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C40 115.23(18) . . ?
C44 C43 H43A 108.5 . . ?
C40 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C40 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 C45 105.39(19) . . ?
C43 C44 H44A 110.7 . . ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
C45 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C44 C45 C46 114.12(19) . . ?
C44 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C48 C46 N2 109.63(16) . . ?
C48 C46 C45 109.70(18) . . ?
N2 C46 C45 112.89(17) . . ?
C48 C46 C47 108.08(18) . . ?
N2 C46 C47 112.84(16) . . ?
C45 C46 C47 103.45(17) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 B1 N1 113.28(17) . . ?
O1 B1 N2 119.43(18) . . ?
N1 B1 N2 127.13(19) . . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.048


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1830170'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT303_test_a              
;
PROBLEM: Full Occupancy Atom H1        with # Connections       2.00 Check
RESPONSE: bridging hydride
;
_vrf_PLAT913_test_a              
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....         16 Note
RESPONSE: reflection affected by beamstop omitted
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H68 B2 N2 O'
_chemical_formula_sum            'C43 H68 B2 N2 O'
_chemical_formula_weight         650.61

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                   9.499(4)
_cell_length_b                   22.755(7)
_cell_length_c                   19.041(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.58(3)
_cell_angle_gamma                90
_cell_volume                     4114(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9674
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      26.73


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.147
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            54708
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8385
_reflns_number_gt                6848
_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. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+1.5192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8385
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.11660(9) 0.28083(4) 0.41632(4) 0.01788(19) Uani 1 1 d . . . . .
H1 H 0.3319(18) 0.3312(7) 0.4159(8) 0.035(4) Uiso 1 1 d . . . . .
N1 N 0.33327(11) 0.19138(4) 0.43724(5) 0.0169(2) Uani 1 1 d . . . . .
B1 B 0.24336(14) 0.28572(6) 0.38030(7) 0.0163(3) Uani 1 1 d . . . . .
B2 B 0.26750(15) 0.36035(6) 0.37244(7) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.05611(13) 0.33477(5) 0.42985(6) 0.0172(2) Uani 1 1 d . . . . .
C2 C 0.12655(13) 0.38097(5) 0.40639(6) 0.0180(3) Uani 1 1 d . . . . .
H2 H 0.0962 0.4206 0.4096 0.022 Uiso 1 1 calc R U . . .
N2 N 0.35192(10) 0.44687(4) 0.30055(5) 0.0156(2) Uani 1 1 d . . . . .
C3 C -0.07399(13) 0.33019(6) 0.47152(7) 0.0218(3) Uani 1 1 d . . . . .
H3A H -0.1214 0.3684 0.4722 0.033 Uiso 1 1 calc R U . . .
H3B H -0.0488 0.3183 0.5197 0.033 Uiso 1 1 calc R U . . .
H3C H -0.1373 0.3009 0.4500 0.033 Uiso 1 1 calc R U . . .
C4 C 0.32182(13) 0.22405(5) 0.36964(6) 0.0165(2) Uani 1 1 d . . . . .
H4 H 0.4189 0.2320 0.3530 0.020 Uiso 1 1 calc R U . . .
C5 C 0.24746(13) 0.13732(5) 0.43689(7) 0.0212(3) Uani 1 1 d . . . . .
C6 C 0.31713(15) 0.08784(6) 0.47919(8) 0.0279(3) Uani 1 1 d . . . . .
H6A H 0.2561 0.0531 0.4778 0.042 Uiso 1 1 calc R U . . .
H6B H 0.3322 0.1005 0.5280 0.042 Uiso 1 1 calc R U . . .
H6C H 0.4079 0.0781 0.4589 0.042 Uiso 1 1 calc R U . . .
C7 C 0.10082(14) 0.14794(6) 0.46694(8) 0.0267(3) Uani 1 1 d . . . . .
H7A H 0.0427 0.1127 0.4599 0.040 Uiso 1 1 calc R U . . .
H7B H 0.0560 0.1813 0.4428 0.040 Uiso 1 1 calc R U . . .
H7C H 0.1105 0.1565 0.5173 0.040 Uiso 1 1 calc R U . . .
C8 C 0.23540(15) 0.12265(6) 0.35806(7) 0.0258(3) Uani 1 1 d . . . . .
H8A H 0.1442 0.1032 0.3472 0.031 Uiso 1 1 calc R U . . .
H8B H 0.3121 0.0956 0.3451 0.031 Uiso 1 1 calc R U . . .
C9 C 0.24608(14) 0.18046(6) 0.31636(7) 0.0217(3) Uani 1 1 d . . . . .
C10 C 0.33503(16) 0.17146(7) 0.25095(7) 0.0308(3) Uani 1 1 d . . . . .
H10A H 0.2910 0.1414 0.2208 0.046 Uiso 1 1 calc R U . . .
H10B H 0.4300 0.1587 0.2654 0.046 Uiso 1 1 calc R U . . .
H10C H 0.3407 0.2085 0.2250 0.046 Uiso 1 1 calc R U . . .
C11 C 0.10026(15) 0.20172(6) 0.29014(7) 0.0263(3) Uani 1 1 d . . . . .
H11A H 0.0605 0.1733 0.2563 0.039 Uiso 1 1 calc R U . . .
H11B H 0.1095 0.2401 0.2673 0.039 Uiso 1 1 calc R U . . .
H11C H 0.0378 0.2053 0.3300 0.039 Uiso 1 1 calc R U . . .
C12 C 0.45262(13) 0.20217(5) 0.48256(6) 0.0172(2) Uani 1 1 d . . . . .
C13 C 0.58896(14) 0.18186(6) 0.46596(7) 0.0203(3) Uani 1 1 d . . . . .
C14 C 0.61740(14) 0.14568(6) 0.40073(7) 0.0257(3) Uani 1 1 d . . . . .
H14 H 0.5247 0.1364 0.3771 0.031 Uiso 1 1 calc R U . . .
C15 C 0.70595(16) 0.17995(7) 0.34846(8) 0.0344(3) Uani 1 1 d . . . . .
H15A H 0.7203 0.1558 0.3066 0.052 Uiso 1 1 calc R U . . .
H15B H 0.7974 0.1897 0.3705 0.052 Uiso 1 1 calc R U . . .
H15C H 0.6567 0.2162 0.3349 0.052 Uiso 1 1 calc R U . . .
C16 C 0.69155(16) 0.08711(7) 0.41860(9) 0.0348(4) Uani 1 1 d . . . . .
H16A H 0.6978 0.0633 0.3759 0.052 Uiso 1 1 calc R U . . .
H16B H 0.6375 0.0658 0.4535 0.052 Uiso 1 1 calc R U . . .
H16C H 0.7865 0.0950 0.4377 0.052 Uiso 1 1 calc R U . . .
C17 C 0.70293(14) 0.19561(6) 0.51080(7) 0.0250(3) Uani 1 1 d . . . . .
H17 H 0.7943 0.1820 0.4998 0.030 Uiso 1 1 calc R U . . .
C18 C 0.68558(14) 0.22863(6) 0.57095(7) 0.0267(3) Uani 1 1 d . . . . .
H18 H 0.7643 0.2375 0.6009 0.032 Uiso 1 1 calc R U . . .
C19 C 0.55303(14) 0.24857(6) 0.58710(7) 0.0234(3) Uani 1 1 d . . . . .
H19 H 0.5415 0.2712 0.6285 0.028 Uiso 1 1 calc R U . . .
C20 C 0.43574(13) 0.23629(5) 0.54397(6) 0.0183(3) Uani 1 1 d . . . . .
C21 C 0.29233(14) 0.25897(6) 0.56473(6) 0.0205(3) Uani 1 1 d . . . . .
H21 H 0.2242 0.2507 0.5250 0.025 Uiso 1 1 calc R U . . .
C22 C 0.29103(15) 0.32539(6) 0.57824(7) 0.0262(3) Uani 1 1 d . . . . .
H22A H 0.1952 0.3380 0.5887 0.039 Uiso 1 1 calc R U . . .
H22B H 0.3228 0.3461 0.5364 0.039 Uiso 1 1 calc R U . . .
H22C H 0.3543 0.3346 0.6183 0.039 Uiso 1 1 calc R U . . .
C23 C 0.24016(15) 0.22694(7) 0.62966(7) 0.0304(3) Uani 1 1 d . . . . .
H23A H 0.1434 0.2391 0.6387 0.046 Uiso 1 1 calc R U . . .
H23B H 0.3011 0.2367 0.6704 0.046 Uiso 1 1 calc R U . . .
H23C H 0.2425 0.1844 0.6215 0.046 Uiso 1 1 calc R U . . .
C24 C 0.37410(12) 0.39440(5) 0.32951(6) 0.0155(2) Uani 1 1 d . . . . .
C25 C 0.47092(13) 0.47044(6) 0.25713(7) 0.0202(3) Uani 1 1 d . . . . .
C26 C 0.43338(15) 0.46702(6) 0.17850(7) 0.0266(3) Uani 1 1 d . . . . .
H26A H 0.5127 0.4815 0.1515 0.040 Uiso 1 1 calc R U . . .
H26B H 0.3501 0.4913 0.1681 0.040 Uiso 1 1 calc R U . . .
H26C H 0.4133 0.4261 0.1655 0.040 Uiso 1 1 calc R U . . .
C27 C 0.50534(15) 0.53424(6) 0.27524(7) 0.0254(3) Uani 1 1 d . . . . .
H27A H 0.5796 0.5484 0.2448 0.038 Uiso 1 1 calc R U . . .
H27B H 0.5378 0.5368 0.3244 0.038 Uiso 1 1 calc R U . . .
H27C H 0.4208 0.5584 0.2681 0.038 Uiso 1 1 calc R U . . .
C28 C 0.58981(14) 0.42895(6) 0.28051(7) 0.0237(3) Uani 1 1 d . . . . .
H28A H 0.6502 0.4478 0.3173 0.028 Uiso 1 1 calc R U . . .
H28B H 0.6489 0.4189 0.2402 0.028 Uiso 1 1 calc R U . . .
C29 C 0.52021(13) 0.37325(6) 0.30970(6) 0.0189(3) Uani 1 1 d . . . . .
C30 C 0.50493(15) 0.32550(6) 0.25296(7) 0.0254(3) Uani 1 1 d . . . . .
H30A H 0.5985 0.3122 0.2396 0.038 Uiso 1 1 calc R U . . .
H30B H 0.4546 0.3416 0.2117 0.038 Uiso 1 1 calc R U . . .
H30C H 0.4519 0.2922 0.2714 0.038 Uiso 1 1 calc R U . . .
C31 C 0.60672(14) 0.34914(6) 0.37208(7) 0.0248(3) Uani 1 1 d . . . . .
H31A H 0.7026 0.3406 0.3573 0.037 Uiso 1 1 calc R U . . .
H31B H 0.5630 0.3130 0.3890 0.037 Uiso 1 1 calc R U . . .
H31C H 0.6101 0.3784 0.4099 0.037 Uiso 1 1 calc R U . . .
C32 C 0.22144(12) 0.47920(5) 0.30852(6) 0.0159(2) Uani 1 1 d . . . . .
C33 C 0.10718(13) 0.46814(5) 0.26212(6) 0.0190(3) Uani 1 1 d . . . . .
C34 C 0.10601(14) 0.41965(6) 0.20720(7) 0.0227(3) Uani 1 1 d . . . . .
H34 H 0.2024 0.4020 0.2067 0.027 Uiso 1 1 calc R U . . .
C35 C 0.06987(18) 0.44235(7) 0.13304(7) 0.0347(4) Uani 1 1 d . . . . .
H35A H 0.0785 0.4102 0.0992 0.052 Uiso 1 1 calc R U . . .
H35B H 0.1349 0.4740 0.1212 0.052 Uiso 1 1 calc R U . . .
H35C H -0.0269 0.4573 0.1313 0.052 Uiso 1 1 calc R U . . .
C36 C 0.00230(15) 0.37117(6) 0.22697(8) 0.0284(3) Uani 1 1 d . . . . .
H36A H 0.0089 0.3385 0.1936 0.043 Uiso 1 1 calc R U . . .
H36B H -0.0937 0.3869 0.2254 0.043 Uiso 1 1 calc R U . . .
H36C H 0.0255 0.3571 0.2745 0.043 Uiso 1 1 calc R U . . .
C37 C -0.01620(14) 0.50042(6) 0.27142(7) 0.0230(3) Uani 1 1 d . . . . .
H37 H -0.0941 0.4947 0.2398 0.028 Uiso 1 1 calc R U . . .
C38 C -0.02731(14) 0.54042(6) 0.32546(7) 0.0242(3) Uani 1 1 d . . . . .
H38 H -0.1117 0.5622 0.3304 0.029 Uiso 1 1 calc R U . . .
C39 C 0.08467(14) 0.54866(5) 0.37236(7) 0.0206(3) Uani 1 1 d . . . . .
H39 H 0.0752 0.5755 0.4101 0.025 Uiso 1 1 calc R U . . .
C40 C 0.21125(13) 0.51836(5) 0.36541(6) 0.0171(2) Uani 1 1 d . . . . .
C41 C 0.32695(14) 0.52637(6) 0.42160(7) 0.0204(3) Uani 1 1 d . . . . .
H41 H 0.4106 0.5031 0.4071 0.024 Uiso 1 1 calc R U . . .
C42 C 0.37239(15) 0.59083(6) 0.42834(7) 0.0254(3) Uani 1 1 d . . . . .
H42A H 0.4524 0.5939 0.4617 0.038 Uiso 1 1 calc R U . . .
H42B H 0.2937 0.6143 0.4452 0.038 Uiso 1 1 calc R U . . .
H42C H 0.4001 0.6055 0.3824 0.038 Uiso 1 1 calc R U . . .
C43 C 0.28145(15) 0.50299(6) 0.49318(7) 0.0260(3) Uani 1 1 d . . . . .
H43A H 0.3572 0.5095 0.5283 0.039 Uiso 1 1 calc R U . . .
H43B H 0.2617 0.4608 0.4895 0.039 Uiso 1 1 calc R U . . .
H43C H 0.1964 0.5237 0.5074 0.039 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 C1 1.3824(15) . ?
O1 B1 1.4064(17) . ?
N1 C12 1.4270(16) . ?
N1 C5 1.4755(16) . ?
N1 C4 1.4878(16) . ?
B1 C4 1.6045(18) . ?
B1 B2 1.721(2) . ?
B1 H1 1.485(17) . ?
B2 C24 1.5295(19) . ?
B2 C2 1.5743(18) . ?
B2 H1 1.213(16) . ?
C1 C2 1.3301(18) . ?
C1 C3 1.4905(18) . ?
C2 H2 0.9500 . ?
N2 C24 1.3295(16) . ?
N2 C32 1.4528(16) . ?
N2 C25 1.5167(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.5782(17) . ?
C4 H4 1.0000 . ?
C5 C6 1.5248(18) . ?
C5 C8 1.5388(19) . ?
C5 C7 1.539(2) . ?
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 C9 1.5412(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.5375(19) . ?
C9 C10 1.538(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C20 1.4164(18) . ?
C12 C13 1.4188(18) . ?
C13 C17 1.3957(19) . ?
C13 C14 1.5206(19) . ?
C14 C15 1.534(2) . ?
C14 C16 1.541(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.383(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3941(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.5191(18) . ?
C21 C23 1.5294(18) . ?
C21 C22 1.5334(19) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.5260(17) . ?
C25 C27 1.5257(19) . ?
C25 C28 1.5288(18) . ?
C25 C26 1.5314(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.5402(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 1.5276(18) . ?
C29 C30 1.5364(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.4033(18) . ?
C32 C40 1.4080(17) . ?
C33 C37 1.3986(18) . ?
C33 C34 1.5199(18) . ?
C34 C36 1.533(2) . ?
C34 C35 1.5336(19) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.3799(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.3826(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.3955(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.5235(17) . ?
C41 C42 1.5334(18) . ?
C41 C43 1.5361(19) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
C1 O1 B1 112.74(10) . . ?
C12 N1 C5 125.16(10) . . ?
C12 N1 C4 118.36(10) . . ?
C5 N1 C4 112.67(10) . . ?
O1 B1 C4 113.53(11) . . ?
O1 B1 B2 103.80(10) . . ?
C4 B1 B2 142.07(11) . . ?
O1 B1 H1 108.3(6) . . ?
C4 B1 H1 114.1(7) . . ?
B2 B1 H1 43.7(6) . . ?
C24 B2 C2 130.65(11) . . ?
C24 B2 B1 129.66(11) . . ?
C2 B2 B1 98.14(10) . . ?
C24 B2 H1 108.3(8) . . ?
C2 B2 H1 107.5(8) . . ?
B1 B2 H1 57.8(8) . . ?
C2 C1 O1 115.06(11) . . ?
C2 C1 C3 131.77(12) . . ?
O1 C1 C3 113.09(11) . . ?
C1 C2 B2 110.10(11) . . ?
C1 C2 H2 124.9 . . ?
B2 C2 H2 124.9 . . ?
C24 N2 C32 122.51(10) . . ?
C24 N2 C25 115.57(10) . . ?
C32 N2 C25 121.91(10) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C9 105.26(10) . . ?
N1 C4 B1 110.54(10) . . ?
C9 C4 B1 115.21(10) . . ?
N1 C4 H4 108.5 . . ?
C9 C4 H4 108.5 . . ?
B1 C4 H4 108.5 . . ?
N1 C5 C6 112.43(11) . . ?
N1 C5 C8 102.21(10) . . ?
C6 C5 C8 112.00(11) . . ?
N1 C5 C7 111.90(11) . . ?
C6 C5 C7 107.68(11) . . ?
C8 C5 C7 110.65(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 C9 108.25(10) . . ?
C5 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
C5 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C11 C9 C10 106.80(11) . . ?
C11 C9 C8 111.37(11) . . ?
C10 C9 C8 110.43(11) . . ?
C11 C9 C4 113.68(10) . . ?
C10 C9 C4 110.70(11) . . ?
C8 C9 C4 103.92(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C12 C13 119.15(11) . . ?
C20 C12 N1 119.17(11) . . ?
C13 C12 N1 121.61(11) . . ?
C17 C13 C12 119.22(12) . . ?
C17 C13 C14 117.96(12) . . ?
C12 C13 C14 122.82(12) . . ?
C13 C14 C15 111.57(12) . . ?
C13 C14 C16 112.23(12) . . ?
C15 C14 C16 109.12(12) . . ?
C13 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C16 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C13 121.34(13) . . ?
C18 C17 H17 119.3 . . ?
C13 C17 H17 119.3 . . ?
C19 C18 C17 119.54(12) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.44(13) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C12 119.31(12) . . ?
C19 C20 C21 119.10(12) . . ?
C12 C20 C21 121.58(11) . . ?
C20 C21 C23 111.18(11) . . ?
C20 C21 C22 112.95(11) . . ?
C23 C21 C22 109.26(11) . . ?
C20 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C29 108.39(10) . . ?
N2 C24 B2 125.23(11) . . ?
C29 C24 B2 126.32(11) . . ?
N2 C25 C27 111.81(10) . . ?
N2 C25 C28 100.28(10) . . ?
C27 C25 C28 111.71(11) . . ?
N2 C25 C26 110.98(11) . . ?
C27 C25 C26 108.18(11) . . ?
C28 C25 C26 113.80(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 C29 106.99(11) . . ?
C25 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
C25 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
C24 C29 C31 113.24(10) . . ?
C24 C29 C30 109.14(11) . . ?
C31 C29 C30 109.33(11) . . ?
C24 C29 C28 103.42(10) . . ?
C31 C29 C28 110.43(11) . . ?
C30 C29 C28 111.19(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C40 121.98(11) . . ?
C33 C32 N2 119.38(11) . . ?
C40 C32 N2 118.53(11) . . ?
C37 C33 C32 117.53(12) . . ?
C37 C33 C34 118.56(11) . . ?
C32 C33 C34 123.66(11) . . ?
C33 C34 C36 110.25(11) . . ?
C33 C34 C35 112.72(11) . . ?
C36 C34 C35 109.84(12) . . ?
C33 C34 H34 108.0 . . ?
C36 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C33 121.49(12) . . ?
C38 C37 H37 119.3 . . ?
C33 C37 H37 119.3 . . ?
C37 C38 C39 119.86(12) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C40 121.42(12) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C32 117.60(11) . . ?
C39 C40 C41 118.76(11) . . ?
C32 C40 C41 123.54(11) . . ?
C40 C41 C42 111.67(11) . . ?
C40 C41 C43 111.50(11) . . ?
C42 C41 C43 110.02(11) . . ?
C40 C41 H41 107.8 . . ?
C42 C41 H41 107.8 . . ?
C43 C41 H41 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 B1 C4 175.26(10) . . . . ?
C1 O1 B1 B2 2.12(12) . . . . ?
O1 B1 B2 C24 -170.22(12) . . . . ?
C4 B1 B2 C24 20.1(2) . . . . ?
O1 B1 B2 C2 -3.46(11) . . . . ?
C4 B1 B2 C2 -173.19(15) . . . . ?
B1 O1 C1 C2 0.49(15) . . . . ?
B1 O1 C1 C3 -176.76(10) . . . . ?
O1 C1 C2 B2 -3.17(15) . . . . ?
C3 C1 C2 B2 173.45(12) . . . . ?
C24 B2 C2 C1 170.46(13) . . . . ?
B1 B2 C2 C1 3.89(13) . . . . ?
C12 N1 C4 C9 147.05(11) . . . . ?
C5 N1 C4 C9 -12.13(13) . . . . ?
C12 N1 C4 B1 -87.94(13) . . . . ?
C5 N1 C4 B1 112.88(12) . . . . ?
O1 B1 C4 N1 -49.44(13) . . . . ?
B2 B1 C4 N1 119.68(16) . . . . ?
O1 B1 C4 C9 69.71(14) . . . . ?
B2 B1 C4 C9 -121.18(16) . . . . ?
C12 N1 C5 C6 -12.44(18) . . . . ?
C4 N1 C5 C6 145.07(11) . . . . ?
C12 N1 C5 C8 -132.70(12) . . . . ?
C4 N1 C5 C8 24.81(13) . . . . ?
C12 N1 C5 C7 108.88(13) . . . . ?
C4 N1 C5 C7 -93.61(13) . . . . ?
N1 C5 C8 C9 -28.00(13) . . . . ?
C6 C5 C8 C9 -148.56(11) . . . . ?
C7 C5 C8 C9 91.30(13) . . . . ?
C5 C8 C9 C11 -101.52(12) . . . . ?
C5 C8 C9 C10 140.00(12) . . . . ?
C5 C8 C9 C4 21.26(13) . . . . ?
N1 C4 C9 C11 115.21(12) . . . . ?
B1 C4 C9 C11 -6.83(16) . . . . ?
N1 C4 C9 C10 -124.59(11) . . . . ?
B1 C4 C9 C10 113.38(12) . . . . ?
N1 C4 C9 C8 -6.03(13) . . . . ?
B1 C4 C9 C8 -128.07(11) . . . . ?
C5 N1 C12 C20 -98.45(14) . . . . ?
C4 N1 C12 C20 105.20(13) . . . . ?
C5 N1 C12 C13 84.50(16) . . . . ?
C4 N1 C12 C13 -71.85(15) . . . . ?
C20 C12 C13 C17 0.48(18) . . . . ?
N1 C12 C13 C17 177.54(11) . . . . ?
C20 C12 C13 C14 -179.20(11) . . . . ?
N1 C12 C13 C14 -2.15(19) . . . . ?
C17 C13 C14 C15 -67.12(16) . . . . ?
C12 C13 C14 C15 112.57(14) . . . . ?
C17 C13 C14 C16 55.70(16) . . . . ?
C12 C13 C14 C16 -124.61(14) . . . . ?
C12 C13 C17 C18 -0.1(2) . . . . ?
C14 C13 C17 C18 179.63(12) . . . . ?
C13 C17 C18 C19 -0.1(2) . . . . ?
C17 C18 C19 C20 -0.1(2) . . . . ?
C18 C19 C20 C12 0.56(19) . . . . ?
C18 C19 C20 C21 179.50(12) . . . . ?
C13 C12 C20 C19 -0.73(18) . . . . ?
N1 C12 C20 C19 -177.85(11) . . . . ?
C13 C12 C20 C21 -179.63(11) . . . . ?
N1 C12 C20 C21 3.24(17) . . . . ?
C19 C20 C21 C23 -69.53(15) . . . . ?
C12 C20 C21 C23 109.38(14) . . . . ?
C19 C20 C21 C22 53.71(15) . . . . ?
C12 C20 C21 C22 -127.38(12) . . . . ?
C32 N2 C24 C29 179.28(10) . . . . ?
C25 N2 C24 C29 0.54(13) . . . . ?
C32 N2 C24 B2 1.84(18) . . . . ?
C25 N2 C24 B2 -176.91(11) . . . . ?
C2 B2 C24 N2 -14.4(2) . . . . ?
B1 B2 C24 N2 148.17(12) . . . . ?
C2 B2 C24 C29 168.57(12) . . . . ?
B1 B2 C24 C29 -28.8(2) . . . . ?
C24 N2 C25 C27 -132.90(12) . . . . ?
C32 N2 C25 C27 48.35(15) . . . . ?
C24 N2 C25 C28 -14.37(13) . . . . ?
C32 N2 C25 C28 166.87(10) . . . . ?
C24 N2 C25 C26 106.22(12) . . . . ?
C32 N2 C25 C26 -72.54(14) . . . . ?
N2 C25 C28 C29 21.82(12) . . . . ?
C27 C25 C28 C29 140.42(11) . . . . ?
C26 C25 C28 C29 -96.72(13) . . . . ?
N2 C24 C29 C31 133.14(11) . . . . ?
B2 C24 C29 C31 -49.45(16) . . . . ?
N2 C24 C29 C30 -104.82(12) . . . . ?
B2 C24 C29 C30 72.58(15) . . . . ?
N2 C24 C29 C28 13.60(13) . . . . ?
B2 C24 C29 C28 -168.99(11) . . . . ?
C25 C28 C29 C24 -22.39(13) . . . . ?
C25 C28 C29 C31 -143.84(11) . . . . ?
C25 C28 C29 C30 94.61(13) . . . . ?
C24 N2 C32 C33 -85.88(15) . . . . ?
C25 N2 C32 C33 92.78(14) . . . . ?
C24 N2 C32 C40 90.47(14) . . . . ?
C25 N2 C32 C40 -90.86(14) . . . . ?
C40 C32 C33 C37 4.08(18) . . . . ?
N2 C32 C33 C37 -179.69(11) . . . . ?
C40 C32 C33 C34 -170.21(12) . . . . ?
N2 C32 C33 C34 6.01(18) . . . . ?
C37 C33 C34 C36 -63.71(16) . . . . ?
C32 C33 C34 C36 110.53(14) . . . . ?
C37 C33 C34 C35 59.43(17) . . . . ?
C32 C33 C34 C35 -126.33(14) . . . . ?
C32 C33 C37 C38 -2.0(2) . . . . ?
C34 C33 C37 C38 172.62(12) . . . . ?
C33 C37 C38 C39 -0.8(2) . . . . ?
C37 C38 C39 C40 1.6(2) . . . . ?
C38 C39 C40 C32 0.39(19) . . . . ?
C38 C39 C40 C41 -175.96(12) . . . . ?
C33 C32 C40 C39 -3.32(18) . . . . ?
N2 C32 C40 C39 -179.57(11) . . . . ?
C33 C32 C40 C41 172.84(11) . . . . ?
N2 C32 C40 C41 -3.41(17) . . . . ?
C39 C40 C41 C42 -59.21(15) . . . . ?
C32 C40 C41 C42 124.67(13) . . . . ?
C39 C40 C41 C43 64.32(15) . . . . ?
C32 C40 C41 C43 -111.79(14) . . . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.039


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_test_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1830169'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H52 B Cl N2'
_chemical_formula_sum            'C45 H52 B Cl N2'
_chemical_formula_weight         667.14

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   26.740(10)
_cell_length_b                   9.4128(11)
_cell_length_c                   30.763(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.73(3)
_cell_angle_gamma                90
_cell_volume                     7608(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4650
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      23.43


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.134
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -1.00 1.00 0.0840
-2.00 -1.00 2.00 0.0760
2.00 1.00 -2.00 0.1330
0.00 0.00 -1.00 0.1190
1.00 2.00 -2.00 0.1410
0.00 -1.00 2.00 0.0790
1.00 1.00 2.00 0.1180
1.00 0.00 2.00 0.1140
-2.00 -1.00 -2.00 0.1060
2.00 1.00 2.00 0.1250
1.00 -1.00 1.00 0.0980
-1.00 1.00 -1.00 0.1620
-2.00 0.00 -1.00 0.1110
2.00 0.00 1.00 0.1440
2.00 -1.00 0.00 0.1150
-2.00 1.00 0.00 0.1370
-1.00 0.00 0.00 0.0920
1.00 0.00 0.00 0.1420
2.00 -1.00 -1.00 0.1180
-2.00 1.00 2.00 0.1330
2.00 -1.00 -2.00 0.1170
1.00 0.00 -1.00 0.0850
-1.00 0.00 1.00 0.0650
-1.00 0.00 4.00 0.0760
-1.00 1.00 3.00 0.1130

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            36743
_diffrn_reflns_av_unetI/netI     0.1131
_diffrn_reflns_av_R_equivalents  0.1265
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7492
_reflns_number_gt                4462
_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. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+15.3022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7492
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
Cl1 Cl 0.59972(3) 0.32486(8) 0.61796(3) 0.0230(2) Uani 1 1 d . . . . .
N1 N 0.60532(9) 0.6082(3) 0.63087(8) 0.0129(6) Uani 1 1 d . . . . .
C1 C 0.65916(10) 0.6031(3) 0.63270(9) 0.0123(6) Uani 1 1 d . . . . .
H1 H 0.5946(10) 0.683(3) 0.6393(9) 0.005(7) Uiso 1 1 d . . . . .
B1 B 0.57096(13) 0.4956(3) 0.62730(10) 0.0133(7) Uani 1 1 d . . . . .
C2 C 0.69185(10) 0.6031(3) 0.67421(9) 0.0110(6) Uani 1 1 d . . . . .
N2 N 0.51844(9) 0.5052(2) 0.62951(8) 0.0165(6) Uani 1 1 d . . . . .
C3 C 0.74389(11) 0.5892(3) 0.67571(9) 0.0128(6) Uani 1 1 d . . . . .
H3 H 0.7660 0.5872 0.7037 0.015 Uiso 1 1 calc R U . . .
C7 C 0.66894(10) 0.6105(3) 0.71624(9) 0.0122(6) Uani 1 1 d . . . . .
H7 H 0.6463 0.5256 0.7154 0.015 Uiso 1 1 calc R U . . .
C4 C 0.76493(10) 0.5779(3) 0.63748(9) 0.0115(6) Uani 1 1 d . . . . .
C5 C 0.73162(10) 0.5840(3) 0.59702(9) 0.0122(6) Uani 1 1 d . . . . .
H5 H 0.7451 0.5793 0.5706 0.015 Uiso 1 1 calc R U . . .
C8 C 0.63507(10) 0.7403(3) 0.71865(9) 0.0129(6) Uani 1 1 d . . . . .
C9 C 0.64162(11) 0.8678(3) 0.69805(10) 0.0207(7) Uani 1 1 d . . . . .
H9 H 0.6676 0.8760 0.6810 0.025 Uiso 1 1 calc R U . . .
C6 C 0.67905(11) 0.5968(3) 0.59382(9) 0.0122(6) Uani 1 1 d . . . . .
C10 C 0.61068(12) 0.9841(3) 0.70198(11) 0.0261(8) Uani 1 1 d . . . . .
H10 H 0.6150 1.0704 0.6871 0.031 Uiso 1 1 calc R U . . .
C11 C 0.57347(12) 0.9734(3) 0.72768(11) 0.0267(8) Uani 1 1 d . . . . .
H11 H 0.5521 1.0522 0.7304 0.032 Uiso 1 1 calc R U . . .
C12 C 0.56760(11) 0.8483(3) 0.74929(10) 0.0233(8) Uani 1 1 d . . . . .
H12 H 0.5426 0.8416 0.7675 0.028 Uiso 1 1 calc R U . . .
C13 C 0.59782(11) 0.7325(3) 0.74472(10) 0.0182(7) Uani 1 1 d . . . . .
H13 H 0.5932 0.6463 0.7596 0.022 Uiso 1 1 calc R U . . .
C14 C 0.70667(10) 0.6019(3) 0.75980(9) 0.0121(6) Uani 1 1 d . . . . .
C15 C 0.74158(11) 0.7109(3) 0.77304(10) 0.0159(7) Uani 1 1 d . . . . .
H15 H 0.7436 0.7882 0.7536 0.019 Uiso 1 1 calc R U . . .
C16 C 0.77341(11) 0.7081(3) 0.81419(10) 0.0195(7) Uani 1 1 d . . . . .
H16 H 0.7973 0.7825 0.8226 0.023 Uiso 1 1 calc R U . . .
C17 C 0.77027(12) 0.5966(3) 0.84288(10) 0.0214(7) Uani 1 1 d . . . . .
H17 H 0.7917 0.5949 0.8712 0.026 Uiso 1 1 calc R U . . .
C18 C 0.73607(12) 0.4881(3) 0.83033(10) 0.0217(7) Uani 1 1 d . . . . .
H18 H 0.7339 0.4115 0.8500 0.026 Uiso 1 1 calc R U . . .
C19 C 0.70477(11) 0.4907(3) 0.78904(9) 0.0156(7) Uani 1 1 d . . . . .
H19 H 0.6816 0.4149 0.7806 0.019 Uiso 1 1 calc R U . . .
C20 C 0.64367(11) 0.6052(3) 0.54875(9) 0.0134(6) Uani 1 1 d . . . . .
H20 H 0.6126 0.5493 0.5514 0.016 Uiso 1 1 calc R U . . .
C21 C 0.62558(11) 0.7564(3) 0.53630(9) 0.0157(7) Uani 1 1 d . . . . .
C22 C 0.58663(12) 0.7777(3) 0.49991(10) 0.0223(7) Uani 1 1 d . . . . .
H22 H 0.5726 0.6984 0.4828 0.027 Uiso 1 1 calc R U . . .
C23 C 0.56808(12) 0.9120(3) 0.48831(11) 0.0289(8) Uani 1 1 d . . . . .
H23 H 0.5415 0.9242 0.4634 0.035 Uiso 1 1 calc R U . . .
C24 C 0.58777(14) 1.0278(4) 0.51259(12) 0.0413(10) Uani 1 1 d . . . . .
H24 H 0.5750 1.1202 0.5046 0.050 Uiso 1 1 calc R U . . .
C25 C 0.62623(15) 1.0092(4) 0.54869(13) 0.0488(11) Uani 1 1 d . . . . .
H01Q H 0.6401 1.0892 0.5656 0.059 Uiso 1 1 calc R U . . .
C26 C 0.64487(13) 0.8745(3) 0.56049(11) 0.0290(8) Uani 1 1 d . . . . .
H26 H 0.6713 0.8631 0.5856 0.035 Uiso 1 1 calc R U . . .
C27 C 0.66684(10) 0.5333(3) 0.51276(9) 0.0143(6) Uani 1 1 d . . . . .
C28 C 0.66446(11) 0.3864(3) 0.50906(10) 0.0217(7) Uani 1 1 d . . . . .
H28 H 0.6467 0.3333 0.5276 0.026 Uiso 1 1 calc R U . . .
C29 C 0.68779(13) 0.3166(4) 0.47848(11) 0.0318(9) Uani 1 1 d . . . . .
H29 H 0.6861 0.2159 0.4763 0.038 Uiso 1 1 calc R U . . .
C30 C 0.71355(13) 0.3929(4) 0.45113(11) 0.0354(9) Uani 1 1 d . . . . .
H30 H 0.7293 0.3451 0.4301 0.042 Uiso 1 1 calc R U . . .
C31 C 0.71615(13) 0.5388(4) 0.45467(11) 0.0329(9) Uani 1 1 d . . . . .
H31 H 0.7340 0.5917 0.4361 0.040 Uiso 1 1 calc R U . . .
C32 C 0.69290(11) 0.6086(3) 0.48511(10) 0.0230(7) Uani 1 1 d . . . . .
H32 H 0.6948 0.7092 0.4872 0.028 Uiso 1 1 calc R U . . .
C33 C 0.82224(10) 0.5524(3) 0.64059(9) 0.0146(7) Uani 1 1 d . . . . .
C34 C 0.85336(11) 0.6492(3) 0.67530(10) 0.0252(8) Uani 1 1 d . . . . .
H00E H 0.8896 0.6271 0.6779 0.038 Uiso 1 1 calc R U . . .
H00F H 0.8431 0.6340 0.7039 0.038 Uiso 1 1 calc R U . . .
H00H H 0.8474 0.7486 0.6663 0.038 Uiso 1 1 calc R U . . .
C35 C 0.83366(12) 0.3970(3) 0.65428(12) 0.0321(9) Uani 1 1 d . . . . .
H01D H 0.8142 0.3338 0.6320 0.048 Uiso 1 1 calc R U . . .
H01E H 0.8239 0.3795 0.6830 0.048 Uiso 1 1 calc R U . . .
H01F H 0.8701 0.3784 0.6566 0.048 Uiso 1 1 calc R U . . .
C36 C 0.83952(12) 0.5774(4) 0.59674(10) 0.0289(8) Uani 1 1 d . . . . .
H01G H 0.8212 0.5127 0.5743 0.043 Uiso 1 1 calc R U . . .
H01H H 0.8762 0.5598 0.6004 0.043 Uiso 1 1 calc R U . . .
H01I H 0.8322 0.6759 0.5873 0.043 Uiso 1 1 calc R U . . .
C37 C 0.48598(11) 0.6229(3) 0.60666(10) 0.0218(7) Uani 1 1 d . . . . .
C38 C 0.43022(13) 0.5741(4) 0.59656(12) 0.0429(10) Uani 1 1 d . . . . .
H01L H 0.4091 0.6533 0.5820 0.051 Uiso 1 1 calc R U . . .
H01M H 0.4272 0.4945 0.5752 0.051 Uiso 1 1 calc R U . . .
C39 C 0.40838(12) 0.5264(4) 0.63623(11) 0.0325(9) Uani 1 1 d . . . . .
H01J H 0.3922 0.6084 0.6483 0.039 Uiso 1 1 calc R U . . .
H01K H 0.3818 0.4536 0.6268 0.039 Uiso 1 1 calc R U . . .
C40 C 0.44933(11) 0.4652(3) 0.67202(10) 0.0236(8) Uani 1 1 d . . . . .
H00B H 0.4337 0.3925 0.6885 0.028 Uiso 1 1 calc R U . . .
H00C H 0.4624 0.5420 0.6931 0.028 Uiso 1 1 calc R U . . .
C41 C 0.49447(11) 0.3975(3) 0.65535(10) 0.0194(7) Uani 1 1 d . . . . .
C42 C 0.49000(14) 0.7565(4) 0.63585(13) 0.0432(10) Uani 1 1 d . . . . .
H01R H 0.4664 0.8290 0.6213 0.065 Uiso 1 1 calc R U . . .
H01S H 0.5249 0.7934 0.6404 0.065 Uiso 1 1 calc R U . . .
H01T H 0.4813 0.7323 0.6645 0.065 Uiso 1 1 calc R U . . .
C43 C 0.50102(15) 0.6559(5) 0.56319(12) 0.0555(13) Uani 1 1 d . . . . .
H01N H 0.4996 0.5690 0.5455 0.083 Uiso 1 1 calc R U . . .
H01O H 0.5357 0.6939 0.5684 0.083 Uiso 1 1 calc R U . . .
H01P H 0.4776 0.7265 0.5473 0.083 Uiso 1 1 calc R U . . .
C44 C 0.53279(12) 0.3547(3) 0.69692(10) 0.0247(8) Uani 1 1 d . . . . .
H00I H 0.5610 0.3022 0.6882 0.037 Uiso 1 1 calc R U . . .
H00Q H 0.5158 0.2944 0.7157 0.037 Uiso 1 1 calc R U . . .
H00S H 0.5460 0.4402 0.7133 0.037 Uiso 1 1 calc R U . . .
C45 C 0.47676(12) 0.2643(3) 0.62781(12) 0.0321(9) Uani 1 1 d . . . . .
H01A H 0.4485 0.2893 0.6039 0.048 Uiso 1 1 calc R U . . .
H01B H 0.4654 0.1923 0.6468 0.048 Uiso 1 1 calc R U . . .
H01C H 0.5051 0.2264 0.6152 0.048 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
Cl1 B1 1.828(3) . ?
N1 B1 1.394(4) . ?
N1 C1 1.431(4) . ?
N1 H1 0.82(3) . ?
C1 C6 1.398(4) . ?
C1 C2 1.407(4) . ?
B1 N2 1.421(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.532(4) . ?
N2 C37 1.499(4) . ?
N2 C41 1.503(4) . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C7 C14 1.522(4) . ?
C7 C8 1.530(4) . ?
C7 H7 1.0000 . ?
C4 C5 1.390(4) . ?
C4 C33 1.537(4) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C8 C9 1.383(4) . ?
C8 C13 1.392(4) . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C6 C20 1.528(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.387(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C27 1.525(4) . ?
C20 C21 1.529(4) . ?
C20 H20 1.0000 . ?
C21 C26 1.383(4) . ?
C21 C22 1.394(4) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H01Q 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 C32 1.390(4) . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C36 1.523(4) . ?
C33 C34 1.527(4) . ?
C33 C35 1.538(4) . ?
C34 H00E 0.9800 . ?
C34 H00F 0.9800 . ?
C34 H00H 0.9800 . ?
C35 H01D 0.9800 . ?
C35 H01E 0.9800 . ?
C35 H01F 0.9800 . ?
C36 H01G 0.9800 . ?
C36 H01H 0.9800 . ?
C36 H01I 0.9800 . ?
C37 C43 1.499(5) . ?
C37 C38 1.536(4) . ?
C37 C42 1.537(5) . ?
C38 C39 1.516(5) . ?
C38 H01L 0.9900 . ?
C38 H01M 0.9900 . ?
C39 C40 1.514(4) . ?
C39 H01J 0.9900 . ?
C39 H01K 0.9900 . ?
C40 C41 1.536(4) . ?
C40 H00B 0.9900 . ?
C40 H00C 0.9900 . ?
C41 C44 1.536(4) . ?
C41 C45 1.537(4) . ?
C42 H01R 0.9800 . ?
C42 H01S 0.9800 . ?
C42 H01T 0.9800 . ?
C43 H01N 0.9800 . ?
C43 H01O 0.9800 . ?
C43 H01P 0.9800 . ?
C44 H00I 0.9800 . ?
C44 H00Q 0.9800 . ?
C44 H00S 0.9800 . ?
C45 H01A 0.9800 . ?
C45 H01B 0.9800 . ?
C45 H01C 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 N1 C1 128.4(3) . . ?
B1 N1 H1 114.5(19) . . ?
C1 N1 H1 115.1(19) . . ?
C6 C1 C2 120.4(3) . . ?
C6 C1 N1 120.5(3) . . ?
C2 C1 N1 119.1(2) . . ?
N1 B1 N2 126.2(3) . . ?
N1 B1 Cl1 113.0(2) . . ?
N2 B1 Cl1 120.8(2) . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 C7 122.1(2) . . ?
C1 C2 C7 119.2(2) . . ?
B1 N2 C37 121.0(2) . . ?
B1 N2 C41 120.3(2) . . ?
C37 N2 C41 118.7(2) . . ?
C2 C3 C4 122.4(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C14 C7 C8 107.5(2) . . ?
C14 C7 C2 115.9(2) . . ?
C8 C7 C2 114.2(2) . . ?
C14 C7 H7 106.1 . . ?
C8 C7 H7 106.1 . . ?
C2 C7 H7 106.1 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C33 121.8(2) . . ?
C3 C4 C33 120.8(2) . . ?
C4 C5 C6 122.4(3) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 C7 122.9(2) . . ?
C13 C8 C7 118.6(2) . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C20 120.9(2) . . ?
C1 C6 C20 120.3(2) . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C19 C14 C15 117.9(3) . . ?
C19 C14 C7 120.8(3) . . ?
C15 C14 C7 121.0(2) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 121.3(3) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C27 C20 C6 111.7(2) . . ?
C27 C20 C21 112.6(2) . . ?
C6 C20 C21 112.9(2) . . ?
C27 C20 H20 106.4 . . ?
C6 C20 H20 106.4 . . ?
C21 C20 H20 106.4 . . ?
C26 C21 C22 117.7(3) . . ?
C26 C21 C20 123.0(3) . . ?
C22 C21 C20 119.3(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H01Q 119.8 . . ?
C26 C25 H01Q 119.8 . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C32 118.6(3) . . ?
C28 C27 C20 118.9(3) . . ?
C32 C27 C20 122.4(3) . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C36 C33 C34 108.1(2) . . ?
C36 C33 C4 112.6(2) . . ?
C34 C33 C4 111.0(2) . . ?
C36 C33 C35 108.2(3) . . ?
C34 C33 C35 108.8(3) . . ?
C4 C33 C35 108.1(2) . . ?
C33 C34 H00E 109.5 . . ?
C33 C34 H00F 109.5 . . ?
H00E C34 H00F 109.5 . . ?
C33 C34 H00H 109.5 . . ?
H00E C34 H00H 109.5 . . ?
H00F C34 H00H 109.5 . . ?
C33 C35 H01D 109.5 . . ?
C33 C35 H01E 109.5 . . ?
H01D C35 H01E 109.5 . . ?
C33 C35 H01F 109.5 . . ?
H01D C35 H01F 109.5 . . ?
H01E C35 H01F 109.5 . . ?
C33 C36 H01G 109.5 . . ?
C33 C36 H01H 109.5 . . ?
H01G C36 H01H 109.5 . . ?
C33 C36 H01I 109.5 . . ?
H01G C36 H01I 109.5 . . ?
H01H C36 H01I 109.5 . . ?
C43 C37 N2 110.1(3) . . ?
C43 C37 C38 107.1(3) . . ?
N2 C37 C38 109.2(3) . . ?
C43 C37 C42 110.5(3) . . ?
N2 C37 C42 111.0(3) . . ?
C38 C37 C42 108.8(3) . . ?
C39 C38 C37 115.5(3) . . ?
C39 C38 H01L 108.4 . . ?
C37 C38 H01L 108.4 . . ?
C39 C38 H01M 108.4 . . ?
C37 C38 H01M 108.4 . . ?
H01L C38 H01M 107.5 . . ?
C40 C39 C38 111.3(3) . . ?
C40 C39 H01J 109.4 . . ?
C38 C39 H01J 109.4 . . ?
C40 C39 H01K 109.4 . . ?
C38 C39 H01K 109.4 . . ?
H01J C39 H01K 108.0 . . ?
C39 C40 C41 115.0(3) . . ?
C39 C40 H00B 108.5 . . ?
C41 C40 H00B 108.5 . . ?
C39 C40 H00C 108.5 . . ?
C41 C40 H00C 108.5 . . ?
H00B C40 H00C 107.5 . . ?
N2 C41 C40 109.6(2) . . ?
N2 C41 C44 109.5(2) . . ?
C40 C41 C44 105.9(2) . . ?
N2 C41 C45 112.1(2) . . ?
C40 C41 C45 110.0(2) . . ?
C44 C41 C45 109.5(3) . . ?
C37 C42 H01R 109.5 . . ?
C37 C42 H01S 109.5 . . ?
H01R C42 H01S 109.5 . . ?
C37 C42 H01T 109.5 . . ?
H01R C42 H01T 109.5 . . ?
H01S C42 H01T 109.5 . . ?
C37 C43 H01N 109.5 . . ?
C37 C43 H01O 109.5 . . ?
H01N C43 H01O 109.5 . . ?
C37 C43 H01P 109.5 . . ?
H01N C43 H01P 109.5 . . ?
H01O C43 H01P 109.5 . . ?
C41 C44 H00I 109.5 . . ?
C41 C44 H00Q 109.5 . . ?
H00I C44 H00Q 109.5 . . ?
C41 C44 H00S 109.5 . . ?
H00I C44 H00S 109.5 . . ?
H00Q C44 H00S 109.5 . . ?
C41 C45 H01A 109.5 . . ?
C41 C45 H01B 109.5 . . ?
H01A C45 H01B 109.5 . . ?
C41 C45 H01C 109.5 . . ?
H01A C45 H01C 109.5 . . ?
H01B C45 H01C 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
B1 N1 C1 C6 84.5(4) . . . . ?
B1 N1 C1 C2 -95.0(3) . . . . ?
C1 N1 B1 N2 174.1(3) . . . . ?
C1 N1 B1 Cl1 -7.1(4) . . . . ?
C6 C1 C2 C3 -3.4(4) . . . . ?
N1 C1 C2 C3 176.1(2) . . . . ?
C6 C1 C2 C7 179.8(2) . . . . ?
N1 C1 C2 C7 -0.7(4) . . . . ?
N1 B1 N2 C37 42.0(4) . . . . ?
Cl1 B1 N2 C37 -136.8(2) . . . . ?
N1 B1 N2 C41 -137.4(3) . . . . ?
Cl1 B1 N2 C41 43.8(4) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C7 C2 C3 C4 178.0(2) . . . . ?
C3 C2 C7 C14 0.1(4) . . . . ?
C1 C2 C7 C14 176.8(2) . . . . ?
C3 C2 C7 C8 126.0(3) . . . . ?
C1 C2 C7 C8 -57.4(3) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C2 C3 C4 C33 -175.8(2) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C33 C4 C5 C6 175.2(2) . . . . ?
C14 C7 C8 C9 102.0(3) . . . . ?
C2 C7 C8 C9 -28.2(4) . . . . ?
C14 C7 C8 C13 -74.3(3) . . . . ?
C2 C7 C8 C13 155.6(2) . . . . ?
C13 C8 C9 C10 -2.2(4) . . . . ?
C7 C8 C9 C10 -178.5(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C5 C6 C20 179.1(2) . . . . ?
C2 C1 C6 C5 2.9(4) . . . . ?
N1 C1 C6 C5 -176.5(2) . . . . ?
C2 C1 C6 C20 -176.5(2) . . . . ?
N1 C1 C6 C20 4.1(4) . . . . ?
C8 C9 C10 C11 1.5(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C9 C8 C13 C12 1.1(4) . . . . ?
C7 C8 C13 C12 177.6(3) . . . . ?
C8 C7 C14 C19 113.2(3) . . . . ?
C2 C7 C14 C19 -117.6(3) . . . . ?
C8 C7 C14 C15 -61.8(3) . . . . ?
C2 C7 C14 C15 67.4(3) . . . . ?
C19 C14 C15 C16 0.0(4) . . . . ?
C7 C14 C15 C16 175.1(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C14 -0.6(4) . . . . ?
C15 C14 C19 C18 0.7(4) . . . . ?
C7 C14 C19 C18 -174.5(3) . . . . ?
C5 C6 C20 C27 26.0(4) . . . . ?
C1 C6 C20 C27 -154.6(2) . . . . ?
C5 C6 C20 C21 -102.1(3) . . . . ?
C1 C6 C20 C21 77.3(3) . . . . ?
C27 C20 C21 C26 -119.2(3) . . . . ?
C6 C20 C21 C26 8.4(4) . . . . ?
C27 C20 C21 C22 63.2(3) . . . . ?
C6 C20 C21 C22 -169.2(3) . . . . ?
C26 C21 C22 C23 0.2(5) . . . . ?
C20 C21 C22 C23 178.0(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
C20 C21 C26 C25 -178.1(3) . . . . ?
C24 C25 C26 C21 0.3(6) . . . . ?
C6 C20 C27 C28 79.7(3) . . . . ?
C21 C20 C27 C28 -152.0(3) . . . . ?
C6 C20 C27 C32 -96.4(3) . . . . ?
C21 C20 C27 C32 31.8(4) . . . . ?
C32 C27 C28 C29 0.2(4) . . . . ?
C20 C27 C28 C29 -176.1(3) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C31 C32 C27 0.4(5) . . . . ?
C28 C27 C32 C31 -0.2(4) . . . . ?
C20 C27 C32 C31 175.9(3) . . . . ?
C5 C4 C33 C36 16.4(4) . . . . ?
C3 C4 C33 C36 -166.7(3) . . . . ?
C5 C4 C33 C34 137.8(3) . . . . ?
C3 C4 C33 C34 -45.3(3) . . . . ?
C5 C4 C33 C35 -103.0(3) . . . . ?
C3 C4 C33 C35 73.9(3) . . . . ?
B1 N2 C37 C43 37.6(4) . . . . ?
C41 N2 C37 C43 -143.0(3) . . . . ?
B1 N2 C37 C38 154.8(3) . . . . ?
C41 N2 C37 C38 -25.7(4) . . . . ?
B1 N2 C37 C42 -85.2(3) . . . . ?
C41 N2 C37 C42 94.3(3) . . . . ?
C43 C37 C38 C39 176.3(3) . . . . ?
N2 C37 C38 C39 57.2(4) . . . . ?
C42 C37 C38 C39 -64.2(4) . . . . ?
C37 C38 C39 C40 -29.3(4) . . . . ?
C38 C39 C40 C41 -28.3(4) . . . . ?
B1 N2 C41 C40 152.0(3) . . . . ?
C37 N2 C41 C40 -27.4(3) . . . . ?
B1 N2 C41 C44 36.2(3) . . . . ?
C37 N2 C41 C44 -143.2(2) . . . . ?
B1 N2 C41 C45 -85.5(3) . . . . ?
C37 N2 C41 C45 95.0(3) . . . . ?
C39 C40 C41 N2 57.4(3) . . . . ?
C39 C40 C41 C44 175.4(3) . . . . ?
C39 C40 C41 C45 -66.3(4) . . . . ?

_refine_diff_density_max         0.770
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.064


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_test_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1830420'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H66 B2 N4 O, 0.5 (C5 H12)'
_chemical_formula_sum            'C51.5 H72 B2 N4 O'
_chemical_formula_weight         784.79

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                   10.756(11)
_cell_length_b                   12.715(12)
_cell_length_c                   18.183(13)
_cell_angle_alpha                81.15(5)
_cell_angle_beta                 87.75(3)
_cell_angle_gamma                68.37(4)
_cell_volume                     2284(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4556
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      23.46


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6281
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            24892
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.743
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9261
_reflns_number_gt                5384
_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. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
The asymmetric unit contains 1 molecule of the alkoxy(hydro)diborene and
half a molecule of pentane lying on an inversion center.
The latter was modelled with C-C bond restraints of 1.53 Angstrom and SIMU 0.005.
Three of the ethyl substituents of the ligand were two-fold disordered in the 
terminal methyl group: C25-C26 in a  77:23 ratio,   C38-C39 in a 78:22 ratio
and C48-C49 in a 56:44 ratio. 
The methylene carbon atom was kept shared between the two parts and
its hydrogen atoms modelled only for the major part.
The C-C bond lengths of each part were restrained with SADI, 
and the ADPs with SIMU 0.01. 
The H-H distances between the methylene H atoms and the methyl H atoms
of the minor part were restrained with DFIX -1.9 0.002 to avoid bumping. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+0.6656P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9261
_refine_ls_number_parameters     598
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.020
_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 0.38280(15) 0.50371(12) 0.27910(9) 0.0242(4) Uani 1 1 d . . . . .
H1 H 0.336(2) 0.236(2) 0.2681(13) 0.037(7) Uiso 1 1 d . . . . .
C1 C 0.4822(2) 0.53351(19) 0.30123(13) 0.0252(5) Uani 1 1 d . . . . .
N1 N 0.53117(18) 0.43107(15) 0.14217(10) 0.0232(4) Uani 1 1 d . . . . .
B1 B 0.4020(3) 0.3906(2) 0.26219(15) 0.0226(6) Uani 1 1 d . . . . .
C2 C 0.6047(3) 0.4623(2) 0.31973(13) 0.0317(6) Uani 1 1 d . . . . .
H2A H 0.6290 0.3829 0.3181 0.038 Uiso 1 1 calc R U . . .
H2B H 0.6688 0.4903 0.3347 0.038 Uiso 1 1 calc R U . . .
N2 N 0.56520(19) 0.25026(15) 0.17753(11) 0.0248(5) Uani 1 1 d . . . . .
B2 B 0.3143(3) 0.3152(2) 0.29072(16) 0.0256(6) Uani 1 1 d . . . . .
C3 C 0.4348(3) 0.6594(2) 0.30360(14) 0.0323(6) Uani 1 1 d . . . . .
H3A H 0.5072 0.6778 0.3227 0.048 Uiso 1 1 calc R U . . .
H3B H 0.3579 0.6814 0.3364 0.048 Uiso 1 1 calc R U . . .
H3C H 0.4085 0.7015 0.2533 0.048 Uiso 1 1 calc R U . . .
N3 N 0.11298(19) 0.27257(16) 0.34454(11) 0.0274(5) Uani 1 1 d . . . . .
N4 N 0.12838(18) 0.42270(15) 0.38167(11) 0.0238(4) Uani 1 1 d . . . . .
C4 C 0.4991(2) 0.35679(18) 0.19547(13) 0.0223(5) Uani 1 1 d . . . . .
C5 C 0.6039(3) 0.37454(19) 0.08023(13) 0.0292(6) Uani 1 1 d . . . . .
H5A H 0.6781 0.4006 0.0641 0.035 Uiso 1 1 calc R U . . .
H5B H 0.5435 0.3882 0.0372 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6556(2) 0.25029(19) 0.11518(13) 0.0277(6) Uani 1 1 d . . . . .
H6A H 0.6495 0.2004 0.0798 0.033 Uiso 1 1 calc R U . . .
H6B H 0.7495 0.2250 0.1328 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4665(2) 0.55389(19) 0.12654(12) 0.0226(5) Uani 1 1 d . . . . .
C9 C 0.2494(3) 0.5309(2) 0.09979(16) 0.0377(7) Uani 1 1 d . . . . .
H9A H 0.2319 0.4989 0.1506 0.045 Uiso 1 1 calc R U . . .
H9B H 0.3038 0.4658 0.0744 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3306(2) 0.6036(2) 0.10634(13) 0.0265(5) Uani 1 1 d . . . . .
C11 C 0.2752(2) 0.7223(2) 0.08948(13) 0.0294(6) Uani 1 1 d . . . . .
H11 H 0.1822 0.7587 0.0781 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1161(3) 0.5922(2) 0.05791(17) 0.0459(7) Uani 1 1 d . . . . .
H10A H 0.0777 0.5361 0.0494 0.069 Uiso 1 1 calc R U . . .
H10B H 0.1303 0.6329 0.0100 0.069 Uiso 1 1 calc R U . . .
H10C H 0.0545 0.6471 0.0874 0.069 Uiso 1 1 calc R U . . .
C14 C 0.5484(2) 0.61836(19) 0.12437(12) 0.0247(5) Uani 1 1 d . . . . .
C13 C 0.4877(3) 0.7370(2) 0.10463(13) 0.0304(6) Uani 1 1 d . . . . .
H13 H 0.5406 0.7830 0.1020 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3524(3) 0.7882(2) 0.08900(13) 0.0311(6) Uani 1 1 d . . . . .
H12 H 0.3122 0.8691 0.0778 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6963(2) 0.5634(2) 0.14089(14) 0.0299(6) Uani 1 1 d . . . . .
H15A H 0.7430 0.5481 0.0935 0.036 Uiso 1 1 calc R U . . .
H15B H 0.7141 0.4886 0.1727 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7562(3) 0.6321(2) 0.17908(17) 0.0441(7) Uani 1 1 d . . . . .
H16A H 0.8503 0.5863 0.1919 0.066 Uiso 1 1 calc R U . . .
H16B H 0.7071 0.6524 0.2246 0.066 Uiso 1 1 calc R U . . .
H16C H 0.7500 0.7020 0.1455 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5686(2) 0.13999(19) 0.21334(14) 0.0279(6) Uani 1 1 d . . . . .
C19 C 0.7261(3) 0.1386(2) 0.31385(15) 0.0374(7) Uani 1 1 d . . . . .
H19A H 0.6619 0.1913 0.3445 0.045 Uiso 1 1 calc R U . . .
H19B H 0.7589 0.1857 0.2754 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6513(2) 0.0824(2) 0.27510(14) 0.0313(6) Uani 1 1 d . . . . .
C20 C 0.8437(3) 0.0594(3) 0.36333(18) 0.0571(9) Uani 1 1 d . . . . .
H20A H 0.8860 0.1047 0.3844 0.086 Uiso 1 1 calc R U . . .
H20B H 0.9088 0.0068 0.3339 0.086 Uiso 1 1 calc R U . . .
H20C H 0.8123 0.0154 0.4038 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6592(3) -0.0289(2) 0.30168(17) 0.0460(8) Uani 1 1 d . . . . .
H21 H 0.7144 -0.0707 0.3439 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5883(3) -0.0789(2) 0.2676(2) 0.0547(9) Uani 1 1 d . . . . .
H22 H 0.5953 -0.1549 0.2864 0.066 Uiso 1 1 calc R U . . .
C23 C 0.5074(3) -0.0204(2) 0.20670(19) 0.0494(8) Uani 1 1 d . . . . .
H23 H 0.4586 -0.0562 0.1841 0.059 Uiso 1 1 calc R U . . .
C24 C 0.4958(3) 0.0906(2) 0.17752(16) 0.0376(7) Uani 1 1 d . U . . .
C25 C 0.4044(3) 0.1602(3) 0.11220(19) 0.0539(8) Uani 1 1 d D U . . .
H25A H 0.3335 0.2249 0.1310 0.065 Uiso 1 1 calc R U . A -2
H25B H 0.4574 0.1934 0.0770 0.065 Uiso 1 1 calc DR U . A -2
C26A C 0.3367(5) 0.1059(4) 0.0682(2) 0.0500(13) Uani 0.773(8) 1 d D U P B -2
H26A H 0.2892 0.1611 0.0254 0.075 Uiso 0.773(8) 1 calc R U P B -2
H26B H 0.2728 0.0822 0.0998 0.075 Uiso 0.773(8) 1 calc R U P B -2
H26C H 0.4038 0.0388 0.0508 0.075 Uiso 0.773(8) 1 calc R U P B -2
C26B C 0.4316(16) 0.0831(8) 0.0546(7) 0.045(3) Uani 0.227(8) 1 d D U P B -1
H26D H 0.3939 0.1284 0.0065 0.068 Uiso 0.227(8) 1 calc DR U P B -1
H26E H 0.3904 0.0261 0.0689 0.068 Uiso 0.227(8) 1 calc DR U P B -1
H26F H 0.5284 0.0442 0.0503 0.068 Uiso 0.227(8) 1 calc DR U P B -1
C27 C 0.1904(2) 0.33876(18) 0.33866(13) 0.0239(5) Uani 1 1 d . . . . .
C28 C 0.0050(2) 0.3037(2) 0.39748(14) 0.0295(6) Uani 1 1 d . . . . .
H28A H 0.0260 0.2481 0.4440 0.035 Uiso 1 1 calc R U . . .
H28B H -0.0806 0.3088 0.3760 0.035 Uiso 1 1 calc R U . . .
C29 C 0.0000(2) 0.4198(2) 0.41089(15) 0.0314(6) Uani 1 1 d . . . . .
H29A H -0.0764 0.4821 0.3836 0.038 Uiso 1 1 calc R U . . .
H29B H -0.0071 0.4262 0.4646 0.038 Uiso 1 1 calc R U . . .
C30 C 0.1379(2) 0.17144(19) 0.31142(14) 0.0274(6) Uani 1 1 d . . . . .
C31 C 0.2242(2) 0.0659(2) 0.34809(15) 0.0324(6) Uani 1 1 d . . . . .
C32 C 0.3031(3) 0.0605(2) 0.41602(17) 0.0452(7) Uani 1 1 d . . . . .
H32A H 0.3738 0.0911 0.3999 0.054 Uiso 1 1 calc R U . . .
H32B H 0.2426 0.1120 0.4486 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3682(3) -0.0552(3) 0.46156(19) 0.0606(9) Uani 1 1 d . . . . .
H33A H 0.4113 -0.0475 0.5059 0.091 Uiso 1 1 calc R U . . .
H33B H 0.4355 -0.1054 0.4318 0.091 Uiso 1 1 calc R U . . .
H33C H 0.3002 -0.0881 0.4768 0.091 Uiso 1 1 calc R U . . .
C34 C 0.2369(3) -0.0319(2) 0.31810(17) 0.0394(7) Uani 1 1 d . . . . .
H34 H 0.2941 -0.1048 0.3420 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1673(3) -0.0241(2) 0.25421(17) 0.0417(7) Uani 1 1 d . . . . .
H35 H 0.1778 -0.0915 0.2341 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0831(3) 0.0798(2) 0.21935(16) 0.0407(7) Uani 1 1 d . . . . .
H36 H 0.0353 0.0836 0.1755 0.049 Uiso 1 1 calc R U . . .
C37 C 0.0664(3) 0.1804(2) 0.24748(15) 0.0326(6) Uani 1 1 d . U . . .
C38 C -0.0261(3) 0.2944(2) 0.20814(15) 0.0421(7) Uani 1 1 d D U . . .
H38A H -0.1032 0.2841 0.1867 0.050 Uiso 1 1 calc R U . C -2
H38B H -0.0609 0.3476 0.2450 0.050 Uiso 1 1 calc R U . C -2
C39A C 0.0401(4) 0.3469(5) 0.1476(3) 0.0396(14) Uani 0.784(17) 1 d D U P D -2
H39A H -0.0258 0.4184 0.1224 0.059 Uiso 0.784(17) 1 calc R U P D -2
H39B H 0.0772 0.2938 0.1116 0.059 Uiso 0.784(17) 1 calc R U P D -2
H39C H 0.1122 0.3629 0.1690 0.059 Uiso 0.784(17) 1 calc R U P D -2
C39B C 0.011(2) 0.309(2) 0.1266(9) 0.048(6) Uani 0.216(17) 1 d D U P D -1
H39D H -0.0524 0.3811 0.1006 0.072 Uiso 0.216(17) 1 calc R U P D -1
H39E H 0.0068 0.2451 0.1038 0.072 Uiso 0.216(17) 1 calc R U P D -1
H39F H 0.1015 0.3096 0.1227 0.072 Uiso 0.216(17) 1 calc R U P D -1
C40 C 0.1744(2) 0.50506(18) 0.40487(12) 0.0220(5) Uani 1 1 d . . . . .
C41 C 0.2799(2) 0.46857(19) 0.45722(13) 0.0241(5) Uani 1 1 d . . . . .
C42 C 0.3580(2) 0.3434(2) 0.48366(14) 0.0325(6) Uani 1 1 d . . . . .
H42A H 0.4476 0.3341 0.5019 0.039 Uiso 1 1 calc R U . . .
H42B H 0.3706 0.3001 0.4413 0.039 Uiso 1 1 calc R U . . .
C43 C 0.2860(3) 0.2940(2) 0.54630(15) 0.0430(7) Uani 1 1 d . . . . .
H43A H 0.3381 0.2124 0.5612 0.065 Uiso 1 1 calc R U . . .
H43B H 0.1971 0.3036 0.5285 0.065 Uiso 1 1 calc R U . . .
H43C H 0.2769 0.3345 0.5891 0.065 Uiso 1 1 calc R U . . .
C44 C 0.3077(2) 0.5518(2) 0.48756(13) 0.0311(6) Uani 1 1 d . . . . .
H44 H 0.3795 0.5292 0.5226 0.037 Uiso 1 1 calc R U . . .
C45 C 0.2329(3) 0.6664(2) 0.46768(15) 0.0359(7) Uani 1 1 d . . . . .
H45 H 0.2505 0.7218 0.4907 0.043 Uiso 1 1 calc R U . . .
C46 C 0.1328(3) 0.7005(2) 0.41467(14) 0.0322(6) Uani 1 1 d . . . . .
H46 H 0.0827 0.7798 0.4007 0.039 Uiso 1 1 calc R U . . .
C47 C 0.1034(2) 0.62095(19) 0.38096(13) 0.0252(5) Uani 1 1 d . U . . .
C48 C 0.0015(3) 0.6619(2) 0.31849(14) 0.0365(6) Uani 1 1 d D U . . .
H48A H -0.0078 0.5939 0.3027 0.044 Uiso 1 1 calc DR U . E -2
H48B H -0.0858 0.7069 0.3384 0.044 Uiso 1 1 calc R U . E -2
C49A C 0.0277(7) 0.7320(8) 0.2518(3) 0.049(2) Uani 0.556(12) 1 d D U P F -2
H49A H -0.0291 0.7342 0.2103 0.074 Uiso 0.556(12) 1 calc R U P F -2
H49B H 0.1220 0.6985 0.2386 0.074 Uiso 0.556(12) 1 calc R U P F -2
H49C H 0.0078 0.8099 0.2621 0.074 Uiso 0.556(12) 1 calc R U P F -2
C49B C 0.0712(6) 0.6555(9) 0.2431(2) 0.037(2) Uani 0.444(12) 1 d D U P F -1
H49D H 0.0073 0.6622 0.2041 0.056 Uiso 0.444(12) 1 calc DR U P F -1
H49E H 0.1463 0.5822 0.2452 0.056 Uiso 0.444(12) 1 calc DR U P F -1
H49F H 0.1045 0.7183 0.2319 0.056 Uiso 0.444(12) 1 calc DR U P F -1
C50 C -0.1231(7) -0.0629(6) 0.1343(5) 0.071(2) Uani 0.5 1 d D U P G -1
H50A H -0.1901 -0.0981 0.1458 0.106 Uiso 0.5 1 calc R U P G -1
H50B H -0.1571 0.0143 0.1479 0.106 Uiso 0.5 1 calc R U P G -1
H50C H -0.0404 -0.1094 0.1626 0.106 Uiso 0.5 1 calc R U P G -1
C51 C -0.0950(9) -0.0559(10) 0.0521(6) 0.067(3) Uani 0.5 1 d D U P G -1
H51A H -0.1804 -0.0153 0.0239 0.080 Uiso 0.5 1 calc R U P G -1
H51B H -0.0568 -0.1345 0.0394 0.080 Uiso 0.5 1 calc R U P G -1
C52 C 0.0022(11) 0.0059(12) 0.0275(7) 0.061(3) Uani 0.5 1 d D U P G -1
H52A H -0.0411 0.0875 0.0335 0.073 Uiso 0.5 1 calc R U P G -1
H52B H 0.0830 -0.0280 0.0602 0.073 Uiso 0.5 1 calc R U P G -1
C53 C 0.0422(10) -0.0019(12) -0.0501(7) 0.062(3) Uani 0.5 1 d D U P G -1
H53A H -0.0386 0.0353 -0.0827 0.074 Uiso 0.5 1 calc R U P G -1
H53B H 0.0804 -0.0837 -0.0564 0.074 Uiso 0.5 1 calc R U P G -1
C54 C 0.1448(9) 0.0532(9) -0.0761(5) 0.060(3) Uani 0.5 1 d D U P G -1
H54A H 0.1739 0.0372 -0.1263 0.091 Uiso 0.5 1 calc R U P G -1
H54B H 0.2223 0.0214 -0.0418 0.091 Uiso 0.5 1 calc R U P G -1
H54C H 0.1038 0.1361 -0.0766 0.091 Uiso 0.5 1 calc R U P G -1


_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 C1 1.352(3) . ?
O1 B1 1.455(3) . ?
C1 C2 1.316(4) . ?
C1 C3 1.498(3) . ?
N1 C4 1.372(3) . ?
N1 C7 1.443(3) . ?
N1 C5 1.471(3) . ?
B1 C4 1.574(4) . ?
B1 B2 1.599(4) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
N2 C4 1.362(3) . ?
N2 C17 1.440(3) . ?
N2 C6 1.465(3) . ?
B2 C27 1.523(4) . ?
B2 H1 1.09(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C27 1.377(3) . ?
N3 C30 1.435(3) . ?
N3 C28 1.457(3) . ?
N4 C27 1.374(3) . ?
N4 C40 1.433(3) . ?
N4 C29 1.471(3) . ?
C5 C6 1.510(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.400(4) . ?
C7 C14 1.404(3) . ?
C9 C8 1.507(4) . ?
C9 C10 1.525(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 C11 1.391(3) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 C13 1.399(3) . ?
C14 C15 1.504(4) . ?
C13 C12 1.378(4) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C15 C16 1.516(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.390(4) . ?
C17 C24 1.401(3) . ?
C19 C18 1.509(4) . ?
C19 C20 1.515(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 C21 1.396(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.373(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.512(4) . ?
C25 C26B 1.492(5) . ?
C25 C26A 1.494(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C28 C29 1.514(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C37 1.386(4) . ?
C30 C31 1.400(4) . ?
C31 C34 1.393(4) . ?
C31 C32 1.504(4) . ?
C32 C33 1.500(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.368(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.509(4) . ?
C38 C39A 1.492(5) . ?
C38 C39B 1.521(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40 C47 1.394(3) . ?
C40 C41 1.404(3) . ?
C41 C44 1.393(3) . ?
C41 C42 1.510(4) . ?
C42 C43 1.537(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.377(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.502(4) . ?
C48 C49A 1.474(6) . ?
C48 C49B 1.535(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50 C51 1.508(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.540(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.467(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.536(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
C1 O1 B1 124.06(18) . . ?
C2 C1 O1 125.3(2) . . ?
C2 C1 C3 123.5(2) . . ?
O1 C1 C3 111.3(2) . . ?
C4 N1 C7 127.87(19) . . ?
C4 N1 C5 112.19(19) . . ?
C7 N1 C5 115.97(18) . . ?
O1 B1 C4 112.8(2) . . ?
O1 B1 B2 126.9(2) . . ?
C4 B1 B2 118.8(2) . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C4 N2 C17 130.7(2) . . ?
C4 N2 C6 112.63(19) . . ?
C17 N2 C6 116.38(18) . . ?
C27 B2 B1 131.8(2) . . ?
C27 B2 H1 110.4(13) . . ?
B1 B2 H1 117.3(13) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C27 N3 C30 126.81(19) . . ?
C27 N3 C28 114.19(19) . . ?
C30 N3 C28 118.55(19) . . ?
C27 N4 C40 129.56(19) . . ?
C27 N4 C29 112.98(18) . . ?
C40 N4 C29 117.33(18) . . ?
N2 C4 N1 106.1(2) . . ?
N2 C4 B1 127.8(2) . . ?
N1 C4 B1 126.0(2) . . ?
N1 C5 C6 101.70(19) . . ?
N1 C5 H5A 111.4 . . ?
C6 C5 H5A 111.4 . . ?
N1 C5 H5B 111.4 . . ?
C6 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
N2 C6 C5 102.29(18) . . ?
N2 C6 H6A 111.3 . . ?
C5 C6 H6A 111.3 . . ?
N2 C6 H6B 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C8 C7 C14 122.3(2) . . ?
C8 C7 N1 120.2(2) . . ?
C14 C7 N1 117.1(2) . . ?
C8 C9 C10 115.4(2) . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C11 C8 C7 117.5(2) . . ?
C11 C8 C9 121.4(2) . . ?
C7 C8 C9 121.1(2) . . ?
C12 C11 C8 121.3(2) . . ?
C12 C11 H11 119.3 . . ?
C8 C11 H11 119.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C14 C7 117.4(2) . . ?
C13 C14 C15 120.6(2) . . ?
C7 C14 C15 122.0(2) . . ?
C12 C13 C14 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C15 C16 115.6(2) . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
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 . . ?
C18 C17 C24 122.8(2) . . ?
C18 C17 N2 121.0(2) . . ?
C24 C17 N2 115.9(2) . . ?
C18 C19 C20 116.5(2) . . ?
C18 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
C17 C18 C21 117.3(2) . . ?
C17 C18 C19 121.8(2) . . ?
C21 C18 C19 120.9(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C18 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C18 C21 H21 119.5 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C17 117.3(3) . . ?
C23 C24 C25 123.0(3) . . ?
C17 C24 C25 119.6(2) . . ?
C26B C25 C24 105.5(6) . . ?
C26A C25 C24 120.6(3) . . ?
C26A C25 H25A 107.2 . . ?
C24 C25 H25A 107.2 . . ?
C26A C25 H25B 107.2 . . ?
C24 C25 H25B 107.2 . . ?
H25A C25 H25B 106.8 . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N4 C27 N3 105.1(2) . . ?
N4 C27 B2 132.3(2) . . ?
N3 C27 B2 122.6(2) . . ?
N3 C28 C29 102.06(19) . . ?
N3 C28 H28A 111.4 . . ?
C29 C28 H28A 111.4 . . ?
N3 C28 H28B 111.4 . . ?
C29 C28 H28B 111.4 . . ?
H28A C28 H28B 109.2 . . ?
N4 C29 C28 102.89(18) . . ?
N4 C29 H29A 111.2 . . ?
C28 C29 H29A 111.2 . . ?
N4 C29 H29B 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C37 C30 C31 122.2(2) . . ?
C37 C30 N3 118.5(2) . . ?
C31 C30 N3 119.1(2) . . ?
C34 C31 C30 117.7(3) . . ?
C34 C31 C32 121.9(2) . . ?
C30 C31 C32 120.4(2) . . ?
C33 C32 C31 116.7(2) . . ?
C33 C32 H32A 108.1 . . ?
C31 C32 H32A 108.1 . . ?
C33 C32 H32B 108.1 . . ?
C31 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C31 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C31 C34 H34 119.7 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C30 C37 C36 118.0(2) . . ?
C30 C37 C38 121.9(2) . . ?
C36 C37 C38 120.2(3) . . ?
C39A C38 C37 113.2(3) . . ?
C37 C38 C39B 109.7(7) . . ?
C39A C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39A C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39A H39A 109.5 . . ?
C38 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C47 C40 C41 121.4(2) . . ?
C47 C40 N4 118.7(2) . . ?
C41 C40 N4 119.5(2) . . ?
C44 C41 C40 117.9(2) . . ?
C44 C41 C42 119.9(2) . . ?
C40 C41 C42 122.1(2) . . ?
C41 C42 C43 111.6(2) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C41 121.1(2) . . ?
C45 C44 H44 119.4 . . ?
C41 C44 H44 119.4 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 121.2(2) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C40 118.2(2) . . ?
C46 C47 C48 119.6(2) . . ?
C40 C47 C48 122.2(2) . . ?
C49A C48 C47 117.2(3) . . ?
C47 C48 C49B 110.3(3) . . ?
C49A C48 H48A 108.0 . . ?
C47 C48 H48A 108.0 . . ?
C49A C48 H48B 108.0 . . ?
C47 C48 H48B 108.0 . . ?
H48A C48 H48B 107.2 . . ?
C48 C49A H49A 109.5 . . ?
C48 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48 C49B H49D 109.5 . . ?
C48 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C50 C51 C52 113.4(8) . . ?
C50 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C51 112.4(6) . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 C54 114.3(7) . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
B1 O1 C1 C2 -9.3(4) . . . . ?
B1 O1 C1 C3 171.8(2) . . . . ?
C1 O1 B1 C4 -61.7(3) . . . . ?
C1 O1 B1 B2 132.6(3) . . . . ?
O1 B1 B2 C27 2.1(4) . . . . ?
C4 B1 B2 C27 -162.9(2) . . . . ?
C17 N2 C4 N1 -179.8(2) . . . . ?
C6 N2 C4 N1 6.2(2) . . . . ?
C17 N2 C4 B1 -1.3(4) . . . . ?
C6 N2 C4 B1 -175.3(2) . . . . ?
C7 N1 C4 N2 165.7(2) . . . . ?
C5 N1 C4 N2 9.3(2) . . . . ?
C7 N1 C4 B1 -12.9(4) . . . . ?
C5 N1 C4 B1 -169.3(2) . . . . ?
O1 B1 C4 N2 161.6(2) . . . . ?
B2 B1 C4 N2 -31.4(3) . . . . ?
O1 B1 C4 N1 -20.1(3) . . . . ?
B2 B1 C4 N1 146.9(2) . . . . ?
C4 N1 C5 C6 -19.9(3) . . . . ?
C7 N1 C5 C6 -179.29(19) . . . . ?
C4 N2 C6 C5 -18.1(3) . . . . ?
C17 N2 C6 C5 167.0(2) . . . . ?
N1 C5 C6 N2 21.3(2) . . . . ?
C4 N1 C7 C8 -59.3(3) . . . . ?
C5 N1 C7 C8 96.3(3) . . . . ?
C4 N1 C7 C14 127.7(2) . . . . ?
C5 N1 C7 C14 -76.7(3) . . . . ?
C14 C7 C8 C11 -5.2(3) . . . . ?
N1 C7 C8 C11 -177.8(2) . . . . ?
C14 C7 C8 C9 172.1(2) . . . . ?
N1 C7 C8 C9 -0.5(3) . . . . ?
C10 C9 C8 C11 13.1(4) . . . . ?
C10 C9 C8 C7 -164.1(2) . . . . ?
C7 C8 C11 C12 3.2(4) . . . . ?
C9 C8 C11 C12 -174.1(2) . . . . ?
C8 C7 C14 C13 3.2(3) . . . . ?
N1 C7 C14 C13 176.06(19) . . . . ?
C8 C7 C14 C15 -175.5(2) . . . . ?
N1 C7 C14 C15 -2.7(3) . . . . ?
C7 C14 C13 C12 0.9(3) . . . . ?
C15 C14 C13 C12 179.6(2) . . . . ?
C14 C13 C12 C11 -2.8(4) . . . . ?
C8 C11 C12 C13 0.7(4) . . . . ?
C13 C14 C15 C16 35.0(3) . . . . ?
C7 C14 C15 C16 -146.3(2) . . . . ?
C4 N2 C17 C18 -81.0(3) . . . . ?
C6 N2 C17 C18 92.7(3) . . . . ?
C4 N2 C17 C24 105.5(3) . . . . ?
C6 N2 C17 C24 -80.7(3) . . . . ?
C24 C17 C18 C21 -0.5(4) . . . . ?
N2 C17 C18 C21 -173.5(2) . . . . ?
C24 C17 C18 C19 -178.4(2) . . . . ?
N2 C17 C18 C19 8.6(3) . . . . ?
C20 C19 C18 C17 -161.3(2) . . . . ?
C20 C19 C18 C21 20.9(4) . . . . ?
C17 C18 C21 C22 0.3(4) . . . . ?
C19 C18 C21 C22 178.2(3) . . . . ?
C18 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C17 -0.7(4) . . . . ?
C22 C23 C24 C25 -177.8(3) . . . . ?
C18 C17 C24 C23 0.7(4) . . . . ?
N2 C17 C24 C23 174.0(2) . . . . ?
C18 C17 C24 C25 178.0(2) . . . . ?
N2 C17 C24 C25 -8.8(3) . . . . ?
C23 C24 C25 C26B -48.2(7) . . . . ?
C17 C24 C25 C26B 134.8(7) . . . . ?
C23 C24 C25 C26A -9.3(5) . . . . ?
C17 C24 C25 C26A 173.6(3) . . . . ?
C40 N4 C27 N3 169.9(2) . . . . ?
C29 N4 C27 N3 -5.9(3) . . . . ?
C40 N4 C27 B2 -11.7(4) . . . . ?
C29 N4 C27 B2 172.6(2) . . . . ?
C30 N3 C27 N4 -178.0(2) . . . . ?
C28 N3 C27 N4 -5.8(3) . . . . ?
C30 N3 C27 B2 3.4(4) . . . . ?
C28 N3 C27 B2 175.5(2) . . . . ?
B1 B2 C27 N4 -12.1(5) . . . . ?
B1 B2 C27 N3 166.2(2) . . . . ?
C27 N3 C28 C29 14.3(3) . . . . ?
C30 N3 C28 C29 -172.9(2) . . . . ?
C27 N4 C29 C28 14.3(3) . . . . ?
C40 N4 C29 C28 -162.0(2) . . . . ?
N3 C28 C29 N4 -15.9(2) . . . . ?
C27 N3 C30 C37 -101.4(3) . . . . ?
C28 N3 C30 C37 86.7(3) . . . . ?
C27 N3 C30 C31 84.2(3) . . . . ?
C28 N3 C30 C31 -87.7(3) . . . . ?
C37 C30 C31 C34 0.0(4) . . . . ?
N3 C30 C31 C34 174.2(2) . . . . ?
C37 C30 C31 C32 178.1(2) . . . . ?
N3 C30 C31 C32 -7.7(4) . . . . ?
C34 C31 C32 C33 -15.5(4) . . . . ?
C30 C31 C32 C33 166.6(3) . . . . ?
C30 C31 C34 C35 0.5(4) . . . . ?
C32 C31 C34 C35 -177.5(3) . . . . ?
C31 C34 C35 C36 -0.8(4) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
C31 C30 C37 C36 -0.4(4) . . . . ?
N3 C30 C37 C36 -174.6(2) . . . . ?
C31 C30 C37 C38 -179.8(2) . . . . ?
N3 C30 C37 C38 6.0(4) . . . . ?
C35 C36 C37 C30 0.1(4) . . . . ?
C35 C36 C37 C38 179.6(3) . . . . ?
C30 C37 C38 C39A 92.9(5) . . . . ?
C36 C37 C38 C39A -86.5(5) . . . . ?
C30 C37 C38 C39B 126.3(15) . . . . ?
C36 C37 C38 C39B -53.1(15) . . . . ?
C27 N4 C40 C47 117.0(3) . . . . ?
C29 N4 C40 C47 -67.4(3) . . . . ?
C27 N4 C40 C41 -70.0(3) . . . . ?
C29 N4 C40 C41 105.5(3) . . . . ?
C47 C40 C41 C44 3.1(3) . . . . ?
N4 C40 C41 C44 -169.7(2) . . . . ?
C47 C40 C41 C42 -179.9(2) . . . . ?
N4 C40 C41 C42 7.3(3) . . . . ?
C44 C41 C42 C43 93.9(3) . . . . ?
C40 C41 C42 C43 -83.0(3) . . . . ?
C40 C41 C44 C45 0.9(3) . . . . ?
C42 C41 C44 C45 -176.1(2) . . . . ?
C41 C44 C45 C46 -3.0(4) . . . . ?
C44 C45 C46 C47 1.1(4) . . . . ?
C45 C46 C47 C40 2.8(3) . . . . ?
C45 C46 C47 C48 -174.6(2) . . . . ?
C41 C40 C47 C46 -4.9(3) . . . . ?
N4 C40 C47 C46 168.0(2) . . . . ?
C41 C40 C47 C48 172.5(2) . . . . ?
N4 C40 C47 C48 -14.7(3) . . . . ?
C46 C47 C48 C49A 59.4(5) . . . . ?
C40 C47 C48 C49A -117.9(5) . . . . ?
C46 C47 C48 C49B 98.8(5) . . . . ?
C40 C47 C48 C49B -78.5(5) . . . . ?
C50 C51 C52 C53 172.2(6) . . . . ?
C51 C52 C53 C54 -177.0(9) . . . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.047


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_test_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1830171'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H51 B N2'
_chemical_formula_sum            'C45 H51 B N2'
_chemical_formula_weight         630.68

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'

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

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

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

_cell_length_a                   12.303(5)
_cell_length_b                   12.532(3)
_cell_length_c                   24.192(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.95(4)
_cell_angle_gamma                90
_cell_volume                     3662(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2462
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.55


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.168
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5992
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0810
1.00 0.00 0.00 0.1090
-1.00 1.00 1.00 0.1430
1.00 -1.00 -1.00 0.1240
0.00 1.00 1.00 0.1520
0.00 -1.00 -1.00 0.0830
-1.00 -1.00 -1.00 0.0360
1.00 1.00 1.00 0.1220
-1.00 -1.00 0.00 0.0480
0.00 0.00 -1.00 0.0480
0.00 0.00 1.00 0.0840
-1.00 -1.00 1.00 0.0580
1.00 1.00 -1.00 0.1120
0.00 -1.00 1.00 0.1050
0.00 1.00 -1.00 0.1410
-1.00 0.00 -1.00 0.0610
1.00 0.00 1.00 0.1160
-1.00 1.00 -1.00 0.1240
1.00 -1.00 1.00 0.1210

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            27542
_diffrn_reflns_av_unetI/netI     0.1353
_diffrn_reflns_av_R_equivalents  0.1592
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7476
_reflns_number_gt                4169
_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. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7476
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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
C1 C 0.29890(19) 0.31903(18) 0.29278(9) 0.0135(5) Uani 1 1 d . . . . .
B1 B 0.3875(2) 0.2373(2) 0.21292(11) 0.0151(6) Uani 1 1 d . . . . .
N1 N 0.35956(16) 0.28117(15) 0.25453(8) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.23062(19) 0.40881(18) 0.28101(9) 0.0124(5) Uani 1 1 d . . . . .
N2 N 0.42506(16) 0.18469(15) 0.16979(8) 0.0155(5) Uani 1 1 d . . . . .
C3 C 0.17066(18) 0.44372(18) 0.32078(9) 0.0141(5) Uani 1 1 d . . . . .
H3 H 0.1258 0.5056 0.3129 0.017 Uiso 1 1 calc R U . . .
C4 C 0.17387(19) 0.39086(18) 0.37228(9) 0.0145(5) Uani 1 1 d . . . . .
C6 C 0.30587(19) 0.26580(18) 0.34499(9) 0.0132(5) Uani 1 1 d . . . . .
C5 C 0.24209(19) 0.30251(18) 0.38272(9) 0.0144(5) Uani 1 1 d . . . . .
H5 H 0.2455 0.2653 0.4172 0.017 Uiso 1 1 calc R U . . .
C7 C 0.38397(18) 0.17153(18) 0.35950(9) 0.0127(5) Uani 1 1 d . . . . .
H7 H 0.3930 0.1400 0.3227 0.015 Uiso 1 1 calc R U . . .
C9 C 0.5163(2) 0.26897(19) 0.43751(9) 0.0169(6) Uani 1 1 d . . . . .
H9 H 0.4555 0.2865 0.4549 0.020 Uiso 1 1 calc R U . . .
C8 C 0.49839(19) 0.20889(18) 0.38785(9) 0.0147(5) Uani 1 1 d . . . . .
C10 C 0.6210(2) 0.30297(19) 0.46142(10) 0.0205(6) Uani 1 1 d . . . . .
H10 H 0.6318 0.3428 0.4955 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7110(2) 0.2802(2) 0.43675(10) 0.0225(6) Uani 1 1 d . . . . .
H11 H 0.7830 0.3039 0.4537 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6948(2) 0.2226(2) 0.38729(11) 0.0252(6) Uani 1 1 d . . . . .
H12 H 0.7556 0.2075 0.3695 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5899(2) 0.1869(2) 0.36347(10) 0.0209(6) Uani 1 1 d . . . . .
H13 H 0.5801 0.1463 0.3297 0.025 Uiso 1 1 calc R U . . .
C14 C 0.33293(19) 0.08390(18) 0.39013(9) 0.0148(5) Uani 1 1 d . . . . .
C15 C 0.2402(2) 0.0310(2) 0.36117(10) 0.0224(6) Uani 1 1 d . . . . .
H15 H 0.2104 0.0514 0.3235 0.027 Uiso 1 1 calc R U . . .
C16 C 0.1903(2) -0.0502(2) 0.38563(11) 0.0282(7) Uani 1 1 d . . . . .
H16 H 0.1270 -0.0852 0.3649 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2327(2) -0.0808(2) 0.44052(11) 0.0271(6) Uani 1 1 d . . . . .
H17 H 0.1986 -0.1366 0.4576 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3747(2) 0.05201(18) 0.44535(9) 0.0170(5) Uani 1 1 d . . . . .
H19 H 0.4380 0.0866 0.4663 0.020 Uiso 1 1 calc R U . . .
C18 C 0.3242(2) -0.0301(2) 0.46988(10) 0.0233(6) Uani 1 1 d . . . . .
H18 H 0.3536 -0.0512 0.5075 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2263(2) 0.46849(18) 0.22514(9) 0.0149(5) Uani 1 1 d . . . . .
H20 H 0.3047 0.4769 0.2202 0.018 Uiso 1 1 calc R U . . .
C21 C 0.1797(2) 0.58089(18) 0.22723(9) 0.0142(5) Uani 1 1 d . . . . .
C22 C 0.2481(2) 0.66379(19) 0.25090(10) 0.0190(6) Uani 1 1 d . . . . .
H22 H 0.3247 0.6504 0.2639 0.023 Uiso 1 1 calc R U . . .
C23 C 0.2069(2) 0.7654(2) 0.25583(10) 0.0249(6) Uani 1 1 d . . . . .
H23 H 0.2547 0.8208 0.2726 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0961(2) 0.7858(2) 0.23627(10) 0.0257(6) Uani 1 1 d . . . . .
H24 H 0.0673 0.8553 0.2396 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0275(2) 0.7052(2) 0.21190(10) 0.0256(6) Uani 1 1 d . . . . .
H25 H -0.0486 0.7196 0.1979 0.031 Uiso 1 1 calc R U . . .
C26 C 0.0685(2) 0.6035(2) 0.20770(10) 0.0211(6) Uani 1 1 d . . . . .
H26 H 0.0200 0.5484 0.1912 0.025 Uiso 1 1 calc R U . . .
C27 C 0.1659(2) 0.40858(19) 0.17347(9) 0.0163(5) Uani 1 1 d . . . . .
C28 C 0.1651(2) 0.4519(2) 0.12021(10) 0.0253(6) Uani 1 1 d . . . . .
H28 H 0.2056 0.5154 0.1169 0.030 Uiso 1 1 calc R U . . .
C29 C 0.1061(2) 0.4038(2) 0.07198(11) 0.0337(7) Uani 1 1 d . . . . .
H29 H 0.1056 0.4348 0.0361 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0485(2) 0.3115(2) 0.07620(11) 0.0343(8) Uani 1 1 d . . . . .
H30 H 0.0081 0.2785 0.0433 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0495(2) 0.2668(2) 0.12831(12) 0.0333(7) Uani 1 1 d . . . . .
H31 H 0.0098 0.2026 0.1312 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1081(2) 0.3148(2) 0.17663(11) 0.0234(6) Uani 1 1 d . . . . .
H32 H 0.1084 0.2829 0.2123 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1061(2) 0.43433(19) 0.41488(9) 0.0179(6) Uani 1 1 d . . . . .
C34 C 0.1023(3) 0.3545(2) 0.46242(12) 0.0415(8) Uani 1 1 d . . . . .
H01N H 0.0730 0.2862 0.4463 0.062 Uiso 1 1 calc R U . . .
H01O H 0.0543 0.3823 0.4871 0.062 Uiso 1 1 calc R U . . .
H01P H 0.1772 0.3439 0.4843 0.062 Uiso 1 1 calc R U . . .
C35 C 0.1598(2) 0.5372(2) 0.44016(12) 0.0372(8) Uani 1 1 d . . . . .
H01T H 0.1656 0.5876 0.4099 0.056 Uiso 1 1 calc R U . . .
H01U H 0.2340 0.5216 0.4616 0.056 Uiso 1 1 calc R U . . .
H01V H 0.1146 0.5685 0.4652 0.056 Uiso 1 1 calc R U . . .
C36 C -0.0130(2) 0.4560(2) 0.38696(11) 0.0271(7) Uani 1 1 d . . . . .
H00D H -0.0145 0.5058 0.3556 0.041 Uiso 1 1 calc R U . . .
H00E H -0.0527 0.4872 0.4145 0.041 Uiso 1 1 calc R U . . .
H00J H -0.0487 0.3889 0.3727 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4034(2) 0.06787(19) 0.16251(10) 0.0187(6) Uani 1 1 d . . . . .
C38 C 0.4991(2) 0.0161(2) 0.14084(10) 0.0230(6) Uani 1 1 d . . . . .
H00A H 0.4790 -0.0586 0.1302 0.028 Uiso 1 1 calc R U . . .
H00C H 0.5647 0.0144 0.1717 0.028 Uiso 1 1 calc R U . . .
C39 C 0.5301(2) 0.0732(2) 0.09037(11) 0.0305(7) Uani 1 1 d . . . . .
H01F H 0.4677 0.0691 0.0579 0.037 Uiso 1 1 calc R U . . .
H01G H 0.5951 0.0379 0.0797 0.037 Uiso 1 1 calc R U . . .
C40 C 0.5572(2) 0.1897(2) 0.10524(11) 0.0299(7) Uani 1 1 d . . . . .
H01D H 0.6234 0.1929 0.1357 0.036 Uiso 1 1 calc R U . . .
H01E H 0.5753 0.2265 0.0719 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4621(2) 0.2483(2) 0.12425(10) 0.0207(6) Uani 1 1 d . . . . .
C42 C 0.2927(2) 0.0450(2) 0.12388(12) 0.0322(7) Uani 1 1 d . . . . .
H01H H 0.2979 0.0623 0.0850 0.048 Uiso 1 1 calc R U . . .
H01I H 0.2348 0.0887 0.1354 0.048 Uiso 1 1 calc R U . . .
H01J H 0.2742 -0.0307 0.1264 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4004(3) 0.0191(2) 0.22005(11) 0.0385(8) Uani 1 1 d . . . . .
H01K H 0.3348 0.0451 0.2335 0.058 Uiso 1 1 calc R U . . .
H01L H 0.4672 0.0399 0.2468 0.058 Uiso 1 1 calc R U . . .
H01M H 0.3971 -0.0588 0.2168 0.058 Uiso 1 1 calc R U . . .
C44 C 0.3670(3) 0.2674(2) 0.07417(11) 0.0383(8) Uani 1 1 d . . . . .
H01Q H 0.3882 0.3234 0.0500 0.057 Uiso 1 1 calc R U . . .
H01R H 0.3007 0.2898 0.0881 0.057 Uiso 1 1 calc R U . . .
H01S H 0.3513 0.2014 0.0525 0.057 Uiso 1 1 calc R U . . .
C45 C 0.5014(2) 0.3557(2) 0.14878(11) 0.0327(7) Uani 1 1 d . . . . .
H01A H 0.5335 0.3962 0.1212 0.049 Uiso 1 1 calc R U . . .
H01B H 0.5575 0.3453 0.1830 0.049 Uiso 1 1 calc R U . . .
H01C H 0.4385 0.3953 0.1581 0.049 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
C1 N1 1.379(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.417(3) . ?
B1 N1 1.252(3) . ?
B1 N2 1.385(3) . ?
C2 C3 1.390(3) . ?
C2 C20 1.537(3) . ?
N2 C37 1.492(3) . ?
N2 C41 1.499(3) . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 C33 1.543(3) . ?
C6 C5 1.390(3) . ?
C6 C7 1.521(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.518(3) . ?
C7 C14 1.525(3) . ?
C7 H7 1.0000 . ?
C9 C10 1.376(3) . ?
C9 C8 1.399(3) . ?
C9 H9 0.9500 . ?
C8 C13 1.394(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 C19 1.396(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(4) . ?
C17 H17 0.9500 . ?
C19 C18 1.392(3) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C20 C27 1.525(3) . ?
C20 C21 1.525(3) . ?
C20 H20 1.0000 . ?
C21 C26 1.389(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.383(3) . ?
C27 C28 1.397(3) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C36 1.516(3) . ?
C33 C35 1.523(4) . ?
C33 C34 1.532(3) . ?
C34 H01N 0.9800 . ?
C34 H01O 0.9800 . ?
C34 H01P 0.9800 . ?
C35 H01T 0.9800 . ?
C35 H01U 0.9800 . ?
C35 H01V 0.9800 . ?
C36 H00D 0.9800 . ?
C36 H00E 0.9800 . ?
C36 H00J 0.9800 . ?
C37 C38 1.522(3) . ?
C37 C42 1.525(3) . ?
C37 C43 1.527(3) . ?
C38 C39 1.525(4) . ?
C38 H00A 0.9900 . ?
C38 H00C 0.9900 . ?
C39 C40 1.525(4) . ?
C39 H01F 0.9900 . ?
C39 H01G 0.9900 . ?
C40 C41 1.524(3) . ?
C40 H01D 0.9900 . ?
C40 H01E 0.9900 . ?
C41 C45 1.513(3) . ?
C41 C44 1.535(4) . ?
C42 H01H 0.9800 . ?
C42 H01I 0.9800 . ?
C42 H01J 0.9800 . ?
C43 H01K 0.9800 . ?
C43 H01L 0.9800 . ?
C43 H01M 0.9800 . ?
C44 H01Q 0.9800 . ?
C44 H01R 0.9800 . ?
C44 H01S 0.9800 . ?
C45 H01A 0.9800 . ?
C45 H01B 0.9800 . ?
C45 H01C 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
N1 C1 C2 121.4(2) . . ?
N1 C1 C6 119.2(2) . . ?
C2 C1 C6 119.5(2) . . ?
N1 B1 N2 175.5(3) . . ?
B1 N1 C1 163.3(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C20 121.4(2) . . ?
C1 C2 C20 119.3(2) . . ?
B1 N2 C37 118.5(2) . . ?
B1 N2 C41 119.5(2) . . ?
C37 N2 C41 120.47(18) . . ?
C2 C3 C4 122.4(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 116.9(2) . . ?
C5 C4 C33 123.1(2) . . ?
C3 C4 C33 119.9(2) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C7 121.1(2) . . ?
C1 C6 C7 120.0(2) . . ?
C4 C5 C6 122.9(2) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C8 C7 C6 110.83(19) . . ?
C8 C7 C14 115.76(18) . . ?
C6 C7 C14 111.78(19) . . ?
C8 C7 H7 105.9 . . ?
C6 C7 H7 105.9 . . ?
C14 C7 H7 105.9 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C13 C8 C9 117.5(2) . . ?
C13 C8 C7 120.1(2) . . ?
C9 C8 C7 122.3(2) . . ?
C9 C10 C11 121.1(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C15 C14 C19 117.7(2) . . ?
C15 C14 C7 118.2(2) . . ?
C19 C14 C7 124.1(2) . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C17 C18 C19 120.8(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C27 C20 C21 110.76(19) . . ?
C27 C20 C2 114.31(19) . . ?
C21 C20 C2 111.78(19) . . ?
C27 C20 H20 106.5 . . ?
C21 C20 H20 106.5 . . ?
C2 C20 H20 106.5 . . ?
C26 C21 C22 117.9(2) . . ?
C26 C21 C20 122.0(2) . . ?
C22 C21 C20 120.1(2) . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.9(2) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C32 C27 C28 117.9(2) . . ?
C32 C27 C20 123.2(2) . . ?
C28 C27 C20 118.8(2) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.8(2) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C36 C33 C35 109.7(2) . . ?
C36 C33 C34 106.6(2) . . ?
C35 C33 C34 108.9(2) . . ?
C36 C33 C4 111.37(19) . . ?
C35 C33 C4 108.6(2) . . ?
C34 C33 C4 111.6(2) . . ?
C33 C34 H01N 109.5 . . ?
C33 C34 H01O 109.5 . . ?
H01N C34 H01O 109.5 . . ?
C33 C34 H01P 109.5 . . ?
H01N C34 H01P 109.5 . . ?
H01O C34 H01P 109.5 . . ?
C33 C35 H01T 109.5 . . ?
C33 C35 H01U 109.5 . . ?
H01T C35 H01U 109.5 . . ?
C33 C35 H01V 109.5 . . ?
H01T C35 H01V 109.5 . . ?
H01U C35 H01V 109.5 . . ?
C33 C36 H00D 109.5 . . ?
C33 C36 H00E 109.5 . . ?
H00D C36 H00E 109.5 . . ?
C33 C36 H00J 109.5 . . ?
H00D C36 H00J 109.5 . . ?
H00E C36 H00J 109.5 . . ?
N2 C37 C38 109.0(2) . . ?
N2 C37 C42 112.0(2) . . ?
C38 C37 C42 111.6(2) . . ?
N2 C37 C43 108.63(19) . . ?
C38 C37 C43 107.3(2) . . ?
C42 C37 C43 108.1(2) . . ?
C37 C38 C39 113.8(2) . . ?
C37 C38 H00A 108.8 . . ?
C39 C38 H00A 108.8 . . ?
C37 C38 H00C 108.8 . . ?
C39 C38 H00C 108.8 . . ?
H00A C38 H00C 107.7 . . ?
C38 C39 C40 109.7(2) . . ?
C38 C39 H01F 109.7 . . ?
C40 C39 H01F 109.7 . . ?
C38 C39 H01G 109.7 . . ?
C40 C39 H01G 109.7 . . ?
H01F C39 H01G 108.2 . . ?
C41 C40 C39 112.7(2) . . ?
C41 C40 H01D 109.0 . . ?
C39 C40 H01D 109.0 . . ?
C41 C40 H01E 109.0 . . ?
C39 C40 H01E 109.0 . . ?
H01D C40 H01E 107.8 . . ?
N2 C41 C45 107.68(19) . . ?
N2 C41 C40 108.9(2) . . ?
C45 C41 C40 109.9(2) . . ?
N2 C41 C44 111.8(2) . . ?
C45 C41 C44 108.0(2) . . ?
C40 C41 C44 110.5(2) . . ?
C37 C42 H01H 109.5 . . ?
C37 C42 H01I 109.5 . . ?
H01H C42 H01I 109.5 . . ?
C37 C42 H01J 109.5 . . ?
H01H C42 H01J 109.5 . . ?
H01I C42 H01J 109.5 . . ?
C37 C43 H01K 109.5 . . ?
C37 C43 H01L 109.5 . . ?
H01K C43 H01L 109.5 . . ?
C37 C43 H01M 109.5 . . ?
H01K C43 H01M 109.5 . . ?
H01L C43 H01M 109.5 . . ?
C41 C44 H01Q 109.5 . . ?
C41 C44 H01R 109.5 . . ?
H01Q C44 H01R 109.5 . . ?
C41 C44 H01S 109.5 . . ?
H01Q C44 H01S 109.5 . . ?
H01R C44 H01S 109.5 . . ?
C41 C45 H01A 109.5 . . ?
C41 C45 H01B 109.5 . . ?
H01A C45 H01B 109.5 . . ?
C41 C45 H01C 109.5 . . ?
H01A C45 H01C 109.5 . . ?
H01B C45 H01C 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
C2 C1 N1 B1 -75.2(8) . . . . ?
C6 C1 N1 B1 104.7(8) . . . . ?
N1 C1 C2 C3 179.7(2) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
N1 C1 C2 C20 -2.1(3) . . . . ?
C6 C1 C2 C20 178.0(2) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C20 C2 C3 C4 -179.6(2) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C2 C3 C4 C33 179.5(2) . . . . ?
N1 C1 C6 C5 -178.2(2) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
N1 C1 C6 C7 3.1(3) . . . . ?
C2 C1 C6 C7 -177.0(2) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C33 C4 C5 C6 -177.8(2) . . . . ?
C1 C6 C5 C4 -1.8(3) . . . . ?
C7 C6 C5 C4 177.0(2) . . . . ?
C5 C6 C7 C8 -90.6(3) . . . . ?
C1 C6 C7 C8 88.1(2) . . . . ?
C5 C6 C7 C14 40.2(3) . . . . ?
C1 C6 C7 C14 -141.1(2) . . . . ?
C10 C9 C8 C13 -1.1(3) . . . . ?
C10 C9 C8 C7 -178.9(2) . . . . ?
C6 C7 C8 C13 -119.9(2) . . . . ?
C14 C7 C8 C13 111.5(2) . . . . ?
C6 C7 C8 C9 57.8(3) . . . . ?
C14 C7 C8 C9 -70.8(3) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 C12 C13 C8 1.0(4) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
C7 C8 C13 C12 177.9(2) . . . . ?
C8 C7 C14 C15 -166.7(2) . . . . ?
C6 C7 C14 C15 65.2(3) . . . . ?
C8 C7 C14 C19 12.2(3) . . . . ?
C6 C7 C14 C19 -116.0(2) . . . . ?
C19 C14 C15 C16 0.0(4) . . . . ?
C7 C14 C15 C16 179.0(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C15 C14 C19 C18 0.0(4) . . . . ?
C7 C14 C19 C18 -178.8(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C14 C19 C18 C17 -0.2(4) . . . . ?
C3 C2 C20 C27 -110.2(2) . . . . ?
C1 C2 C20 C27 71.6(3) . . . . ?
C3 C2 C20 C21 16.6(3) . . . . ?
C1 C2 C20 C21 -161.5(2) . . . . ?
C27 C20 C21 C26 33.6(3) . . . . ?
C2 C20 C21 C26 -95.1(3) . . . . ?
C27 C20 C21 C22 -148.6(2) . . . . ?
C2 C20 C21 C22 82.7(3) . . . . ?
C26 C21 C22 C23 1.1(3) . . . . ?
C20 C21 C22 C23 -176.8(2) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C21 -0.9(4) . . . . ?
C22 C21 C26 C25 -0.2(3) . . . . ?
C20 C21 C26 C25 177.6(2) . . . . ?
C21 C20 C27 C32 -119.7(3) . . . . ?
C2 C20 C27 C32 7.6(3) . . . . ?
C21 C20 C27 C28 57.8(3) . . . . ?
C2 C20 C27 C28 -174.8(2) . . . . ?
C32 C27 C28 C29 1.4(4) . . . . ?
C20 C27 C28 C29 -176.3(2) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C32 0.2(4) . . . . ?
C28 C27 C32 C31 -1.2(4) . . . . ?
C20 C27 C32 C31 176.4(2) . . . . ?
C30 C31 C32 C27 0.4(4) . . . . ?
C5 C4 C33 C36 -132.5(2) . . . . ?
C3 C4 C33 C36 49.7(3) . . . . ?
C5 C4 C33 C35 106.7(3) . . . . ?
C3 C4 C33 C35 -71.2(3) . . . . ?
C5 C4 C33 C34 -13.4(3) . . . . ?
C3 C4 C33 C34 168.7(2) . . . . ?
B1 N2 C37 C38 -147.0(2) . . . . ?
C41 N2 C37 C38 47.1(3) . . . . ?
B1 N2 C37 C42 88.9(3) . . . . ?
C41 N2 C37 C42 -77.0(3) . . . . ?
B1 N2 C37 C43 -30.3(3) . . . . ?
C41 N2 C37 C43 163.8(2) . . . . ?
N2 C37 C38 C39 -49.3(3) . . . . ?
C42 C37 C38 C39 74.9(3) . . . . ?
C43 C37 C38 C39 -166.8(2) . . . . ?
C37 C38 C39 C40 56.4(3) . . . . ?
C38 C39 C40 C41 -57.3(3) . . . . ?
B1 N2 C41 C45 26.7(3) . . . . ?
C37 N2 C41 C45 -167.5(2) . . . . ?
B1 N2 C41 C40 145.9(2) . . . . ?
C37 N2 C41 C40 -48.4(3) . . . . ?
B1 N2 C41 C44 -91.7(3) . . . . ?
C37 N2 C41 C44 74.1(3) . . . . ?
C39 C40 C41 N2 51.5(3) . . . . ?
C39 C40 C41 C45 169.2(2) . . . . ?
C39 C40 C41 C44 -71.7(3) . . . . ?

_refine_diff_density_max         0.239
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.060


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
