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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1553029'
_audit_update_record             
;
2017-05-30 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_audit_creation_date             2017-04-19T13:24:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        2e-BPh4
_chemical_formula_sum            'C84 H92 B2 N2 O4'
_chemical_formula_weight         1215.21
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration .

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.1389(13)
_cell_length_b                   10.2830(13)
_cell_length_c                   19.617(3)
_cell_angle_alpha                79.125(6)
_cell_angle_beta                 89.681(6)
_cell_angle_gamma                62.353(4)
_cell_volume                     1771.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15228
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.63
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.98
_shelx_estimated_absorpt_T_max   0.989

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_ub_11      0.005608
_diffrn_orient_matrix_ub_12      -0.043688
_diffrn_orient_matrix_ub_13      0.050628
_diffrn_orient_matrix_ub_21      0.107316
_diffrn_orient_matrix_ub_22      -0.073813
_diffrn_orient_matrix_ub_23      -0.001111
_diffrn_orient_matrix_ub_31      0.030989
_diffrn_orient_matrix_ub_32      0.072468
_diffrn_orient_matrix_ub_33      0.012418
_diffrn_measurement_device       'quarter Χ-circle diffractometer'
_diffrn_measurement_device_type  XTALAB-MINI
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_number            18195
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.982
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.946
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.898
_reflns_Friedel_coverage         0.903
_reflns_number_total             15384
_reflns_number_gt                11094
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR-2011 (Burla et al., 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+0.2378P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0058(14)
_refine_ls_number_reflns         15384
_refine_ls_number_parameters     830
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 4314 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(8)
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.033

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O11 O 0.9048(3) 0.6235(3) 0.29198(12) 0.0534(6) Uani 1 1 d . . . . .
O12 O 1.0882(4) 0.6283(4) 0.35413(15) 0.0795(9) Uani 1 1 d . . . . .
O51 O 0.7439(3) 0.2231(3) 0.80422(16) 0.0726(9) Uani 1 1 d . . . . .
O52 O 0.5177(4) 0.2347(4) 0.79793(18) 0.0801(9) Uani 1 1 d . . . . .
N11 N 0.8913(3) 0.4592(3) 0.43640(14) 0.0390(6) Uani 1 1 d . . . . .
N51 N 0.4170(3) 0.4591(3) 0.88987(14) 0.0435(7) Uani 1 1 d . . . . .
C1 C 0.3928(3) 1.1723(4) 0.52494(17) 0.0394(7) Uani 1 1 d . . . . .
C2 C 0.3807(4) 1.1900(4) 0.5943(2) 0.0556(10) Uani 1 1 d . . . . .
H2 H 0.3962 1.1078 0.629 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3469(5) 1.3242(5) 0.6134(2) 0.0694(12) Uani 1 1 d . . . . .
H3 H 0.3373 1.3309 0.66 0.083 Uiso 1 1 calc R U . . .
C4 C 0.3274(5) 1.4470(5) 0.5643(3) 0.0676(12) Uani 1 1 d . . . . .
H4 H 0.3063 1.5368 0.5772 0.081 Uiso 1 1 calc R U . . .
C5 C 0.3396(4) 1.4352(4) 0.4959(2) 0.0569(10) Uani 1 1 d . . . . .
H5 H 0.3283 1.517 0.462 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3686(4) 1.3021(4) 0.47696(19) 0.0444(8) Uani 1 1 d . . . . .
H6 H 0.3722 1.2989 0.4299 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4945(4) 1.0165(3) 0.42446(16) 0.0359(7) Uani 1 1 d . . . . .
C8 C 0.6453(4) 0.9701(3) 0.41487(18) 0.0416(8) Uani 1 1 d . . . . .
H8 H 0.7138 0.9303 0.4541 0.05 Uiso 1 1 calc R U . . .
C9 C 0.6976(4) 0.9809(4) 0.3492(2) 0.0510(9) Uani 1 1 d . . . . .
H9 H 0.7988 0.9496 0.3453 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5997(5) 1.0377(4) 0.29051(19) 0.0563(10) Uani 1 1 d . . . . .
H10 H 0.6343 1.0429 0.2466 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4498(5) 1.0871(4) 0.29699(18) 0.0541(9) Uani 1 1 d . . . . .
H11 H 0.3822 1.127 0.2574 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3997(4) 1.0772(4) 0.36277(17) 0.0459(8) Uani 1 1 d . . . . .
H12 H 0.2976 1.1129 0.3659 0.055 Uiso 1 1 calc R U . . .
C13 C 0.2881(4) 0.9811(4) 0.50354(17) 0.0431(8) Uani 1 1 d . . . . .
C14 C 0.2621(4) 0.9018(4) 0.4591(2) 0.0530(9) Uani 1 1 d . . . . .
H14 H 0.3275 0.8702 0.4252 0.064 Uiso 1 1 calc R U . . .
C15 C 0.1452(5) 0.8678(5) 0.4627(2) 0.0660(11) Uani 1 1 d . . . . .
H15 H 0.1311 0.8187 0.4304 0.079 Uiso 1 1 calc R U . . .
C16 C 0.0502(5) 0.9062(5) 0.5137(3) 0.0715(12) Uani 1 1 d . . . . .
H16 H -0.0275 0.8817 0.5171 0.086 Uiso 1 1 calc R U . . .
C17 C 0.0716(5) 0.9811(5) 0.5595(2) 0.0660(11) Uani 1 1 d . . . . .
H17 H 0.0083 1.0066 0.5947 0.079 Uiso 1 1 calc R U . . .
C18 C 0.1857(4) 1.0197(4) 0.55456(19) 0.0514(9) Uani 1 1 d . . . . .
H18 H 0.1952 1.073 0.5859 0.062 Uiso 1 1 calc R U . . .
C19 C 0.5668(4) 0.8714(4) 0.55917(16) 0.0425(8) Uani 1 1 d . . . . .
C20 C 0.5743(5) 0.7297(4) 0.57804(19) 0.0546(9) Uani 1 1 d . . . . .
H20 H 0.5011 0.714 0.5582 0.065 Uiso 1 1 calc R U . . .
C21 C 0.6865(6) 0.6115(5) 0.6252(2) 0.0739(14) Uani 1 1 d . . . . .
H21 H 0.6868 0.5194 0.6365 0.089 Uiso 1 1 calc R U . . .
C22 C 0.7969(6) 0.6302(6) 0.6552(2) 0.0868(17) Uani 1 1 d . . . . .
H22 H 0.872 0.5511 0.6867 0.104 Uiso 1 1 calc R U . . .
C23 C 0.7951(5) 0.7672(6) 0.6381(2) 0.0761(14) Uani 1 1 d . . . . .
H23 H 0.8695 0.7812 0.6578 0.091 Uiso 1 1 calc R U . . .
C24 C 0.6818(4) 0.8839(4) 0.59134(19) 0.0551(10) Uani 1 1 d . . . . .
H24 H 0.6823 0.9757 0.5808 0.066 Uiso 1 1 calc R U . . .
C25 C 0.6369(4) 0.5224(4) 0.38254(18) 0.0423(8) Uani 1 1 d . . . . .
C26 C 0.5625(4) 0.6600(4) 0.3370(2) 0.0588(10) Uani 1 1 d . . . . .
H26 H 0.5699 0.7428 0.3449 0.071 Uiso 1 1 calc R U . . .
C27 C 0.4770(5) 0.6716(6) 0.2795(3) 0.0773(13) Uani 1 1 d . . . . .
H27 H 0.4282 0.7624 0.2475 0.093 Uiso 1 1 calc R U . . .
C28 C 0.4633(5) 0.5496(7) 0.2692(3) 0.0812(14) Uani 1 1 d . . . . .
H28 H 0.4036 0.56 0.2306 0.097 Uiso 1 1 calc R U . . .
C29 C 0.5354(5) 0.4135(6) 0.3143(2) 0.0683(12) Uani 1 1 d . . . . .
H29 H 0.5265 0.3315 0.3061 0.082 Uiso 1 1 calc R U . . .
C30 C 0.6221(4) 0.3995(4) 0.3724(2) 0.0500(9) Uani 1 1 d . . . . .
C31 C 0.7043(4) 0.2666(4) 0.4306(2) 0.0586(10) Uani 1 1 d . . . . .
H31A H 0.7957 0.1926 0.4162 0.07 Uiso 1 1 calc R U . . .
H31B H 0.6426 0.2199 0.4468 0.07 Uiso 1 1 calc R U . . .
C32 C 0.7383(4) 0.3340(4) 0.4871(2) 0.0541(9) Uani 1 1 d . . . . .
H32A H 0.6641 0.3534 0.5206 0.065 Uiso 1 1 calc R U . . .
H32B H 0.8362 0.2659 0.5116 0.065 Uiso 1 1 calc R U . . .
C33 C 0.7336(3) 0.4807(4) 0.44925(17) 0.0420(8) Uani 1 1 d . . . . .
H33 H 0.6855 0.558 0.4768 0.05 Uiso 1 1 calc R U . . .
C34 C 0.9760(4) 0.3406(4) 0.3969(2) 0.0480(8) Uani 1 1 d . . . . .
H34A H 0.9156 0.3567 0.3556 0.058 Uiso 1 1 calc R U . . .
H34B H 1.0659 0.3444 0.3842 0.058 Uiso 1 1 calc R U . . .
H34C H 1.0013 0.244 0.4255 0.058 Uiso 1 1 calc R U . . .
C35 C 0.9772(4) 0.4446(4) 0.50361(19) 0.0517(9) Uani 1 1 d . . . . .
H35A H 0.9304 0.4278 0.5453 0.062 Uiso 1 1 calc R U . . .
H35B H 1.0819 0.3703 0.5081 0.062 Uiso 1 1 calc R U . . .
C36 C 0.9514(5) 0.6044(4) 0.48185(19) 0.0534(9) Uani 1 1 d . . . . .
H36A H 1.0428 0.6129 0.4806 0.064 Uiso 1 1 calc R U . . .
H36B H 0.8804 0.6726 0.5081 0.064 Uiso 1 1 calc R U . . .
C37 C 0.8849(4) 0.6138(4) 0.40994(18) 0.0431(8) Uani 1 1 d . . . . .
H37 H 0.7813 0.6941 0.4001 0.052 Uiso 1 1 calc R U . . .
C38 C 0.9747(4) 0.6216(4) 0.34875(19) 0.0466(8) Uani 1 1 d . . . . .
C39 C 0.9659(5) 0.6332(5) 0.2221(2) 0.0632(11) Uani 1 1 d . . . . .
C40 C 0.9802(6) 0.7747(5) 0.2045(2) 0.0825(15) Uani 1 1 d . . . . .
H40A H 1.0583 0.7664 0.2353 0.099 Uiso 1 1 calc R U . . .
H40B H 1.0041 0.7893 0.1572 0.099 Uiso 1 1 calc R U . . .
H40C H 0.8874 0.8587 0.2099 0.099 Uiso 1 1 calc R U . . .
C41 C 1.1117(6) 0.4915(5) 0.2248(3) 0.0923(16) Uani 1 1 d . . . . .
H41A H 1.1861 0.4907 0.2552 0.111 Uiso 1 1 calc R U . . .
H41B H 1.0974 0.4056 0.2421 0.111 Uiso 1 1 calc R U . . .
H41C H 1.1442 0.4881 0.1788 0.111 Uiso 1 1 calc R U . . .
C42 C 0.8449(7) 0.6408(8) 0.1753(3) 0.1056(19) Uani 1 1 d . . . . .
H42A H 0.8386 0.5492 0.1878 0.127 Uiso 1 1 calc R U . . .
H42B H 0.751 0.7238 0.1804 0.127 Uiso 1 1 calc R U . . .
H42C H 0.8678 0.6543 0.1277 0.127 Uiso 1 1 calc R U . . .
C51 C 0.0584(4) 1.2640(4) 0.98421(17) 0.0425(8) Uani 1 1 d . . . . .
C52 C -0.0177(4) 1.4118(4) 0.9928(2) 0.0560(10) Uani 1 1 d . . . . .
H52 H -0.0239 1.4291 1.0378 0.067 Uiso 1 1 calc R U . . .
C53 C -0.0845(6) 1.5342(5) 0.9378(3) 0.0781(14) Uani 1 1 d . . . . .
H53 H -0.1343 1.6306 0.9464 0.094 Uiso 1 1 calc R U . . .
C54 C -0.0776(6) 1.5138(6) 0.8705(3) 0.0830(15) Uani 1 1 d . . . . .
H54 H -0.1232 1.5955 0.8333 0.1 Uiso 1 1 calc R U . . .
C55 C -0.0029(5) 1.3720(5) 0.8593(2) 0.0685(12) Uani 1 1 d . . . . .
H55 H 0.0034 1.3567 0.8139 0.082 Uiso 1 1 calc R U . . .
C56 C 0.0640(4) 1.2500(4) 0.91451(18) 0.0518(9) Uani 1 1 d . . . . .
H56 H 0.1149 1.1545 0.9049 0.062 Uiso 1 1 calc R U . . .
C57 C 0.1526(4) 0.9636(4) 1.03706(16) 0.0409(8) Uani 1 1 d . . . . .
C58 C 0.0393(4) 0.9593(4) 0.99940(19) 0.0493(8) Uani 1 1 d . . . . .
H58 H -0.0384 1.0496 0.9754 0.059 Uiso 1 1 calc R U . . .
C59 C 0.0368(5) 0.8267(5) 0.9959(2) 0.0599(10) Uani 1 1 d . . . . .
H59 H -0.0424 0.8304 0.9704 0.072 Uiso 1 1 calc R U . . .
C60 C 0.1488(5) 0.6916(5) 1.0294(2) 0.0610(11) Uani 1 1 d . . . . .
H60 H 0.1481 0.6028 1.0264 0.073 Uiso 1 1 calc R U . . .
C61 C 0.2636(5) 0.6893(4) 1.06802(19) 0.0580(10) Uani 1 1 d . . . . .
H61 H 0.3411 0.5981 1.0915 0.07 Uiso 1 1 calc R U . . .
C62 C 0.2639(4) 0.8219(4) 1.07193(18) 0.0499(9) Uani 1 1 d . . . . .
H62 H 0.3417 0.817 1.099 0.06 Uiso 1 1 calc R U . . .
C63 C 0.0596(4) 1.1468(4) 1.12119(17) 0.0436(8) Uani 1 1 d . . . . .
C64 C -0.0962(4) 1.2234(5) 1.1203(2) 0.0600(10) Uani 1 1 d . . . . .
H64 H -0.1533 1.2685 1.0775 0.072 Uiso 1 1 calc R U . . .
C65 C -0.1691(5) 1.2349(6) 1.1809(3) 0.0776(14) Uani 1 1 d . . . . .
H65 H -0.2729 1.288 1.1781 0.093 Uiso 1 1 calc R U . . .
C66 C -0.0879(6) 1.1679(6) 1.2445(2) 0.0778(15) Uani 1 1 d . . . . .
H66 H -0.1361 1.1753 1.2852 0.093 Uiso 1 1 calc R U . . .
C67 C 0.0640(6) 1.0905(6) 1.2480(2) 0.0716(13) Uani 1 1 d . . . . .
H67 H 0.1195 1.0443 1.2911 0.086 Uiso 1 1 calc R U . . .
C68 C 0.1367(5) 1.0798(4) 1.18727(18) 0.0543(9) Uani 1 1 d . . . . .
H68 H 0.2405 1.0261 1.191 0.065 Uiso 1 1 calc R U . . .
C69 C 0.3132(4) 1.1068(4) 1.06011(16) 0.0428(8) Uani 1 1 d . . . . .
C70 C 0.3376(5) 1.2017(5) 1.09530(18) 0.0537(9) Uani 1 1 d . . . . .
H70 H 0.2574 1.2715 1.114 0.064 Uiso 1 1 calc R U . . .
C71 C 0.4756(6) 1.1959(6) 1.1034(2) 0.0694(13) Uani 1 1 d . . . . .
H71 H 0.4856 1.2612 1.1273 0.083 Uiso 1 1 calc R U . . .
C72 C 0.5983(6) 1.0956(6) 1.0769(3) 0.0794(15) Uani 1 1 d . . . . .
H72 H 0.6916 1.0903 1.0832 0.095 Uiso 1 1 calc R U . . .
C73 C 0.5780(5) 1.0034(5) 1.0405(2) 0.0724(13) Uani 1 1 d . . . . .
H73 H 0.6589 0.9358 1.0213 0.087 Uiso 1 1 calc R U . . .
C74 C 0.4395(4) 1.0089(4) 1.03187(19) 0.0535(9) Uani 1 1 d . . . . .
H74 H 0.4302 0.9454 1.0064 0.064 Uiso 1 1 calc R U . . .
C75 C 0.3380(4) 0.7290(4) 0.83233(18) 0.0487(9) Uani 1 1 d . . . . .
C76 C 0.3490(5) 0.8189(4) 0.87405(19) 0.0575(10) Uani 1 1 d . . . . .
H76 H 0.3269 0.8077 0.9202 0.069 Uiso 1 1 calc R U . . .
C77 C 0.3928(6) 0.9246(5) 0.8470(2) 0.0733(13) Uani 1 1 d . . . . .
H77 H 0.4001 0.9855 0.8748 0.088 Uiso 1 1 calc R U . . .
C78 C 0.4261(6) 0.9403(5) 0.7784(2) 0.0791(14) Uani 1 1 d . . . . .
H78 H 0.4574 1.0108 0.7607 0.095 Uiso 1 1 calc R U . . .
C79 C 0.4138(6) 0.8539(5) 0.7362(2) 0.0740(13) Uani 1 1 d . . . . .
H79 H 0.4373 0.865 0.6903 0.089 Uiso 1 1 calc R U . . .
C80 C 0.3665(5) 0.7503(4) 0.76231(18) 0.0558(10) Uani 1 1 d . . . . .
C81 C 0.3329(6) 0.6522(5) 0.7251(2) 0.0717(12) Uani 1 1 d . . . . .
H81A H 0.4243 0.5702 0.7152 0.086 Uiso 1 1 calc R U . . .
H81B H 0.2707 0.7097 0.6817 0.086 Uiso 1 1 calc R U . . .
C82 C 0.2499(5) 0.5937(5) 0.7769(2) 0.0630(11) Uani 1 1 d . . . . .
H82A H 0.2795 0.4895 0.7767 0.076 Uiso 1 1 calc R U . . .
H82B H 0.1427 0.6523 0.7649 0.076 Uiso 1 1 calc R U . . .
C83 C 0.2922(4) 0.6088(4) 0.84885(19) 0.0494(9) Uani 1 1 d . . . . .
H83 H 0.204 0.6424 0.8751 0.059 Uiso 1 1 calc R U . . .
C84 C 0.3569(5) 0.3510(5) 0.9125(2) 0.0609(10) Uani 1 1 d . . . . .
H84A H 0.3026 0.3481 0.8734 0.073 Uiso 1 1 calc R U . . .
H84B H 0.4383 0.2527 0.9305 0.073 Uiso 1 1 calc R U . . .
H84C H 0.2912 0.383 0.9483 0.073 Uiso 1 1 calc R U . . .
C85 C 0.5030(4) 0.4616(4) 0.95324(18) 0.0534(9) Uani 1 1 d . . . . .
H85A H 0.4959 0.559 0.9529 0.064 Uiso 1 1 calc R U . . .
H85B H 0.4782 0.422 0.9975 0.064 Uiso 1 1 calc R U . . .
C86 C 0.6503(4) 0.3512(4) 0.93078(19) 0.0544(9) Uani 1 1 d . . . . .
H86A H 0.6854 0.2475 0.9543 0.065 Uiso 1 1 calc R U . . .
H86B H 0.729 0.3796 0.9318 0.065 Uiso 1 1 calc R U . . .
C87 C 0.5681(4) 0.3929(4) 0.85863(17) 0.0434(8) Uani 1 1 d . . . . .
H87 H 0.5799 0.4754 0.8302 0.052 Uiso 1 1 calc R U . . .
C88 C 0.6027(4) 0.2739(4) 0.81672(19) 0.0496(9) Uani 1 1 d . . . . .
C89 C 0.8182(5) 0.1034(5) 0.7635(2) 0.0741(14) Uani 1 1 d . . . . .
C90 C 0.7366(6) 0.1527(6) 0.6929(2) 0.0866(15) Uani 1 1 d . . . . .
H90A H 0.7356 0.2439 0.6692 0.104 Uiso 1 1 calc R U . . .
H90B H 0.7859 0.0761 0.6666 0.104 Uiso 1 1 calc R U . . .
H90C H 0.6358 0.1699 0.6973 0.104 Uiso 1 1 calc R U . . .
C91 C 0.9707(6) 0.0898(10) 0.7608(5) 0.178(5) Uani 1 1 d . . . . .
H91A H 0.9641 0.1826 0.7357 0.214 Uiso 1 1 calc R U . . .
H91B H 1.0153 0.0677 0.8074 0.214 Uiso 1 1 calc R U . . .
H91C H 1.0312 0.0104 0.7377 0.214 Uiso 1 1 calc R U . . .
C92 C 0.8224(10) -0.0378(6) 0.8019(3) 0.146(3) Uani 1 1 d . . . . .
H92A H 0.7225 -0.0252 0.8027 0.175 Uiso 1 1 calc R U . . .
H92B H 0.8817 -0.1183 0.7792 0.175 Uiso 1 1 calc R U . . .
H92C H 0.8657 -0.061 0.8489 0.175 Uiso 1 1 calc R U . . .
B11 B 0.4333(4) 1.0115(4) 0.50245(19) 0.0388(8) Uani 1 1 d . . . . .
B51 B 0.1459(4) 1.1205(4) 1.04973(19) 0.0394(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
O11 C38 1.315(4) . ?
O11 C39 1.506(4) . ?
O12 C38 1.192(4) . ?
O51 C88 1.316(4) . ?
O51 C89 1.492(5) . ?
O52 C88 1.193(4) . ?
N11 C34 1.483(4) . ?
N11 C35 1.528(4) . ?
N11 C33 1.535(4) . ?
N11 C37 1.548(4) . ?
N51 C84 1.497(5) . ?
N51 C85 1.533(4) . ?
N51 C83 1.534(4) . ?
N51 C87 1.538(4) . ?
C1 C6 1.397(5) . ?
C1 C2 1.403(5) . ?
C1 B11 1.655(5) . ?
C2 C3 1.384(5) . ?
C2 H2 0.93 . ?
C3 C4 1.369(6) . ?
C3 H3 0.93 . ?
C4 C5 1.371(6) . ?
C4 H4 0.93 . ?
C5 C6 1.383(5) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C12 1.396(5) . ?
C7 C8 1.398(4) . ?
C7 B11 1.648(5) . ?
C8 C9 1.395(5) . ?
C8 H8 0.93 . ?
C9 C10 1.368(5) . ?
C9 H9 0.93 . ?
C10 C11 1.375(6) . ?
C10 H10 0.93 . ?
C11 C12 1.387(5) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 C14 1.401(5) . ?
C13 C18 1.412(5) . ?
C13 B11 1.641(5) . ?
C14 C15 1.381(6) . ?
C14 H14 0.93 . ?
C15 C16 1.367(6) . ?
C15 H15 0.93 . ?
C16 C17 1.366(6) . ?
C16 H16 0.93 . ?
C17 C18 1.384(6) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C24 1.397(5) . ?
C19 C20 1.400(5) . ?
C19 B11 1.658(5) . ?
C20 C21 1.390(6) . ?
C20 H20 0.93 . ?
C21 C22 1.373(7) . ?
C21 H21 0.93 . ?
C22 C23 1.377(7) . ?
C22 H22 0.93 . ?
C23 C24 1.385(6) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
C25 C26 1.382(5) . ?
C25 C30 1.389(5) . ?
C25 C33 1.507(5) . ?
C26 C27 1.380(6) . ?
C26 H26 0.93 . ?
C27 C28 1.375(7) . ?
C27 H27 0.93 . ?
C28 C29 1.366(7) . ?
C28 H28 0.93 . ?
C29 C30 1.389(5) . ?
C29 H29 0.93 . ?
C30 C31 1.493(5) . ?
C31 C32 1.531(5) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C33 1.530(5) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 H33 0.98 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 C36 1.513(5) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 C37 1.534(5) . ?
C36 H36A 0.97 . ?
C36 H36B 0.97 . ?
C37 C38 1.515(5) . ?
C37 H37 0.98 . ?
C39 C42 1.501(7) . ?
C39 C40 1.504(6) . ?
C39 C41 1.511(7) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C51 C52 1.393(5) . ?
C51 C56 1.400(5) . ?
C51 B51 1.642(5) . ?
C52 C53 1.383(6) . ?
C52 H52 0.93 . ?
C53 C54 1.371(7) . ?
C53 H53 0.93 . ?
C54 C55 1.357(7) . ?
C54 H54 0.93 . ?
C55 C56 1.383(5) . ?
C55 H55 0.93 . ?
C56 H56 0.93 . ?
C57 C58 1.391(5) . ?
C57 C62 1.404(5) . ?
C57 B51 1.649(5) . ?
C58 C59 1.390(5) . ?
C58 H58 0.93 . ?
C59 C60 1.361(6) . ?
C59 H59 0.93 . ?
C60 C61 1.380(6) . ?
C60 H60 0.93 . ?
C61 C62 1.381(5) . ?
C61 H61 0.93 . ?
C62 H62 0.93 . ?
C63 C68 1.393(5) . ?
C63 C64 1.399(5) . ?
C63 B51 1.647(5) . ?
C64 C65 1.391(6) . ?
C64 H64 0.93 . ?
C65 C66 1.369(7) . ?
C65 H65 0.93 . ?
C66 C67 1.361(7) . ?
C66 H66 0.93 . ?
C67 C68 1.392(5) . ?
C67 H67 0.93 . ?
C68 H68 0.93 . ?
C69 C74 1.402(5) . ?
C69 C70 1.404(5) . ?
C69 B51 1.646(5) . ?
C70 C71 1.381(6) . ?
C70 H70 0.93 . ?
C71 C72 1.374(7) . ?
C71 H71 0.93 . ?
C72 C73 1.373(7) . ?
C72 H72 0.93 . ?
C73 C74 1.390(6) . ?
C73 H73 0.93 . ?
C74 H74 0.93 . ?
C75 C76 1.385(5) . ?
C75 C80 1.400(5) . ?
C75 C83 1.493(5) . ?
C76 C77 1.374(6) . ?
C76 H76 0.93 . ?
C77 C78 1.384(6) . ?
C77 H77 0.93 . ?
C78 C79 1.368(6) . ?
C78 H78 0.93 . ?
C79 C80 1.376(6) . ?
C79 H79 0.93 . ?
C80 C81 1.506(6) . ?
C81 C82 1.528(6) . ?
C81 H81A 0.97 . ?
C81 H81B 0.97 . ?
C82 C83 1.533(5) . ?
C82 H82A 0.97 . ?
C82 H82B 0.97 . ?
C83 H83 0.98 . ?
C84 H84A 0.96 . ?
C84 H84B 0.96 . ?
C84 H84C 0.96 . ?
C85 C86 1.524(5) . ?
C85 H85A 0.97 . ?
C85 H85B 0.97 . ?
C86 C87 1.528(5) . ?
C86 H86A 0.97 . ?
C86 H86B 0.97 . ?
C87 C88 1.508(5) . ?
C87 H87 0.98 . ?
C89 C92 1.486(9) . ?
C89 C91 1.488(8) . ?
C89 C90 1.489(6) . ?
C90 H90A 0.96 . ?
C90 H90B 0.96 . ?
C90 H90C 0.96 . ?
C91 H91A 0.96 . ?
C91 H91B 0.96 . ?
C91 H91C 0.96 . ?
C92 H92A 0.96 . ?
C92 H92B 0.96 . ?
C92 H92C 0.96 . ?

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
C38 O11 C39 121.6(3) . . ?
C88 O51 C89 122.2(3) . . ?
C34 N11 C35 114.0(3) . . ?
C34 N11 C33 114.0(3) . . ?
C35 N11 C33 111.4(3) . . ?
C34 N11 C37 116.9(3) . . ?
C35 N11 C37 88.2(2) . . ?
C33 N11 C37 109.8(2) . . ?
C84 N51 C85 108.4(3) . . ?
C84 N51 C83 110.0(3) . . ?
C85 N51 C83 118.2(3) . . ?
C84 N51 C87 114.9(3) . . ?
C85 N51 C87 86.5(2) . . ?
C83 N51 C87 117.1(3) . . ?
C6 C1 C2 113.9(3) . . ?
C6 C1 B11 123.3(3) . . ?
C2 C1 B11 122.8(3) . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 123.4(3) . . ?
C5 C6 H6 118.3 . . ?
C1 C6 H6 118.3 . . ?
C12 C7 C8 114.4(3) . . ?
C12 C7 B11 123.1(3) . . ?
C8 C7 B11 122.3(3) . . ?
C9 C8 C7 123.0(3) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 123.4(3) . . ?
C11 C12 H12 118.3 . . ?
C7 C12 H12 118.3 . . ?
C14 C13 C18 113.7(3) . . ?
C14 C13 B11 123.7(3) . . ?
C18 C13 B11 122.3(3) . . ?
C15 C14 C13 123.9(4) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 121.3(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 122.2(4) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
C24 C19 C20 114.5(3) . . ?
C24 C19 B11 123.0(3) . . ?
C20 C19 B11 122.5(3) . . ?
C21 C20 C19 122.7(4) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 123.6(4) . . ?
C23 C24 H24 118.2 . . ?
C19 C24 H24 118.2 . . ?
C26 C25 C30 121.2(3) . . ?
C26 C25 C33 129.0(3) . . ?
C30 C25 C33 109.8(3) . . ?
C27 C26 C25 118.4(4) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 118.9(4) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C25 C30 C29 119.5(4) . . ?
C25 C30 C31 111.5(3) . . ?
C29 C30 C31 129.0(4) . . ?
C30 C31 C32 103.2(3) . . ?
C30 C31 H31A 111.1 . . ?
C32 C31 H31A 111.1 . . ?
C30 C31 H31B 111.1 . . ?
C32 C31 H31B 111.1 . . ?
H31A C31 H31B 109.1 . . ?
C33 C32 C31 106.1(3) . . ?
C33 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C25 C33 C32 103.5(3) . . ?
C25 C33 N11 112.6(3) . . ?
C32 C33 N11 111.3(3) . . ?
C25 C33 H33 109.7 . . ?
C32 C33 H33 109.7 . . ?
N11 C33 H33 109.7 . . ?
N11 C34 H34A 109.5 . . ?
N11 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N11 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N11 91.5(3) . . ?
C36 C35 H35A 113.4 . . ?
N11 C35 H35A 113.4 . . ?
C36 C35 H35B 113.4 . . ?
N11 C35 H35B 113.4 . . ?
H35A C35 H35B 110.7 . . ?
C35 C36 C37 89.3(3) . . ?
C35 C36 H36A 113.8 . . ?
C37 C36 H36A 113.8 . . ?
C35 C36 H36B 113.8 . . ?
C37 C36 H36B 113.8 . . ?
H36A C36 H36B 111 . . ?
C38 C37 C36 117.1(3) . . ?
C38 C37 N11 115.0(3) . . ?
C36 C37 N11 90.0(3) . . ?
C38 C37 H37 111.1 . . ?
C36 C37 H37 111.1 . . ?
N11 C37 H37 111.1 . . ?
O12 C38 O11 128.0(3) . . ?
O12 C38 C37 122.8(3) . . ?
O11 C38 C37 109.2(3) . . ?
C42 C39 C40 111.5(5) . . ?
C42 C39 O11 101.3(4) . . ?
C40 C39 O11 109.3(3) . . ?
C42 C39 C41 111.9(4) . . ?
C40 C39 C41 113.8(4) . . ?
O11 C39 C41 108.3(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C52 C51 C56 113.9(3) . . ?
C52 C51 B51 122.8(3) . . ?
C56 C51 B51 123.1(3) . . ?
C53 C52 C51 123.4(4) . . ?
C53 C52 H52 118.3 . . ?
C51 C52 H52 118.3 . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 118.7(4) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C54 C55 C56 120.9(4) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 122.9(4) . . ?
C55 C56 H56 118.6 . . ?
C51 C56 H56 118.6 . . ?
C58 C57 C62 114.0(3) . . ?
C58 C57 B51 123.4(3) . . ?
C62 C57 B51 122.0(3) . . ?
C59 C58 C57 123.2(4) . . ?
C59 C58 H58 118.4 . . ?
C57 C58 H58 118.4 . . ?
C60 C59 C58 120.7(4) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 118.6(4) . . ?
C59 C60 H60 120.7 . . ?
C61 C60 H60 120.7 . . ?
C60 C61 C62 120.2(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C57 123.3(4) . . ?
C61 C62 H62 118.4 . . ?
C57 C62 H62 118.4 . . ?
C68 C63 C64 115.1(3) . . ?
C68 C63 B51 121.8(3) . . ?
C64 C63 B51 122.8(3) . . ?
C65 C64 C63 122.6(4) . . ?
C65 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
C66 C65 C64 119.9(4) . . ?
C66 C65 H65 120 . . ?
C64 C65 H65 120 . . ?
C67 C66 C65 119.6(4) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 120.4(4) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C63 122.4(4) . . ?
C67 C68 H68 118.8 . . ?
C63 C68 H68 118.8 . . ?
C74 C69 C70 114.4(3) . . ?
C74 C69 B51 124.2(3) . . ?
C70 C69 B51 121.3(3) . . ?
C71 C70 C69 122.8(4) . . ?
C71 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
C72 C71 C70 121.4(4) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
C73 C72 C71 117.5(4) . . ?
C73 C72 H72 121.3 . . ?
C71 C72 H72 121.3 . . ?
C72 C73 C74 121.5(5) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C73 C74 C69 122.3(4) . . ?
C73 C74 H74 118.8 . . ?
C69 C74 H74 118.8 . . ?
C76 C75 C80 119.7(3) . . ?
C76 C75 C83 130.0(3) . . ?
C80 C75 C83 110.3(3) . . ?
C77 C76 C75 119.7(4) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C76 C77 C78 119.8(4) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C79 C78 C77 121.2(4) . . ?
C79 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
C78 C79 C80 119.4(4) . . ?
C78 C79 H79 120.3 . . ?
C80 C79 H79 120.3 . . ?
C79 C80 C75 120.1(4) . . ?
C79 C80 C81 129.1(4) . . ?
C75 C80 C81 110.8(3) . . ?
C80 C81 C82 103.3(3) . . ?
C80 C81 H81A 111.1 . . ?
C82 C81 H81A 111.1 . . ?
C80 C81 H81B 111.1 . . ?
C82 C81 H81B 111.1 . . ?
H81A C81 H81B 109.1 . . ?
C81 C82 C83 106.5(3) . . ?
C81 C82 H82A 110.4 . . ?
C83 C82 H82A 110.4 . . ?
C81 C82 H82B 110.4 . . ?
C83 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
C75 C83 C82 103.5(3) . . ?
C75 C83 N51 113.2(3) . . ?
C82 C83 N51 111.2(3) . . ?
C75 C83 H83 109.6 . . ?
C82 C83 H83 109.6 . . ?
N51 C83 H83 109.6 . . ?
N51 C84 H84A 109.5 . . ?
N51 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N51 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N51 90.6(3) . . ?
C86 C85 H85A 113.5 . . ?
N51 C85 H85A 113.5 . . ?
C86 C85 H85B 113.5 . . ?
N51 C85 H85B 113.5 . . ?
H85A C85 H85B 110.8 . . ?
C85 C86 C87 87.2(3) . . ?
C85 C86 H86A 114.1 . . ?
C87 C86 H86A 114.1 . . ?
C85 C86 H86B 114.1 . . ?
C87 C86 H86B 114.1 . . ?
H86A C86 H86B 111.3 . . ?
C88 C87 C86 120.0(3) . . ?
C88 C87 N51 119.2(3) . . ?
C86 C87 N51 90.3(2) . . ?
C88 C87 H87 108.6 . . ?
C86 C87 H87 108.6 . . ?
N51 C87 H87 108.6 . . ?
O52 C88 O51 126.6(3) . . ?
O52 C88 C87 126.5(3) . . ?
O51 C88 C87 106.9(3) . . ?
C92 C89 C91 111.6(6) . . ?
C92 C89 C90 111.2(5) . . ?
C91 C89 C90 112.3(5) . . ?
C92 C89 O51 109.2(4) . . ?
C91 C89 O51 102.3(4) . . ?
C90 C89 O51 109.8(4) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C13 B11 C7 111.3(3) . . ?
C13 B11 C1 111.5(3) . . ?
C7 B11 C1 108.1(3) . . ?
C13 B11 C19 107.3(3) . . ?
C7 B11 C19 109.2(3) . . ?
C1 B11 C19 109.3(3) . . ?
C51 B51 C69 104.5(3) . . ?
C51 B51 C63 112.0(3) . . ?
C69 B51 C63 111.2(3) . . ?
C51 B51 C57 113.7(3) . . ?
C69 B51 C57 112.5(3) . . ?
C63 B51 C57 103.1(3) . . ?

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
C6 C1 C2 C3 0.4(5) . . . . ?
B11 C1 C2 C3 180.0(4) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C1 -2.6(6) . . . . ?
C2 C1 C6 C5 1.8(5) . . . . ?
B11 C1 C6 C5 -177.8(3) . . . . ?
C12 C7 C8 C9 -1.1(5) . . . . ?
B11 C7 C8 C9 -176.6(3) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C7 -1.1(5) . . . . ?
C8 C7 C12 C11 2.0(5) . . . . ?
B11 C7 C12 C11 177.4(3) . . . . ?
C18 C13 C14 C15 1.9(5) . . . . ?
B11 C13 C14 C15 175.8(4) . . . . ?
C13 C14 C15 C16 -2.9(7) . . . . ?
C14 C15 C16 C17 1.4(7) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C16 C17 C18 C13 -1.6(6) . . . . ?
C14 C13 C18 C17 0.3(5) . . . . ?
B11 C13 C18 C17 -173.6(4) . . . . ?
C24 C19 C20 C21 0.3(5) . . . . ?
B11 C19 C20 C21 179.5(3) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C21 C22 C23 0.0(7) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C22 C23 C24 C19 -0.5(6) . . . . ?
C20 C19 C24 C23 0.1(5) . . . . ?
B11 C19 C24 C23 -179.1(4) . . . . ?
C30 C25 C26 C27 -2.3(6) . . . . ?
C33 C25 C26 C27 -178.5(4) . . . . ?
C25 C26 C27 C28 1.8(7) . . . . ?
C26 C27 C28 C29 -1.3(8) . . . . ?
C27 C28 C29 C30 1.2(7) . . . . ?
C26 C25 C30 C29 2.3(5) . . . . ?
C33 C25 C30 C29 179.2(3) . . . . ?
C26 C25 C30 C31 -176.2(3) . . . . ?
C33 C25 C30 C31 0.7(4) . . . . ?
C28 C29 C30 C25 -1.7(6) . . . . ?
C28 C29 C30 C31 176.5(4) . . . . ?
C25 C30 C31 C32 14.0(4) . . . . ?
C29 C30 C31 C32 -164.2(4) . . . . ?
C30 C31 C32 C33 -22.9(4) . . . . ?
C26 C25 C33 C32 161.4(4) . . . . ?
C30 C25 C33 C32 -15.2(4) . . . . ?
C26 C25 C33 N11 -78.2(4) . . . . ?
C30 C25 C33 N11 105.2(3) . . . . ?
C31 C32 C33 C25 23.3(3) . . . . ?
C31 C32 C33 N11 -97.9(3) . . . . ?
C34 N11 C33 C25 -59.3(4) . . . . ?
C35 N11 C33 C25 170.0(3) . . . . ?
C37 N11 C33 C25 74.0(3) . . . . ?
C34 N11 C33 C32 56.5(4) . . . . ?
C35 N11 C33 C32 -74.2(3) . . . . ?
C37 N11 C33 C32 -170.2(3) . . . . ?
C34 N11 C35 C36 126.3(3) . . . . ?
C33 N11 C35 C36 -103.0(3) . . . . ?
C37 N11 C35 C36 7.6(3) . . . . ?
N11 C35 C36 C37 -7.6(3) . . . . ?
C35 C36 C37 C38 -110.8(3) . . . . ?
C35 C36 C37 N11 7.5(3) . . . . ?
C34 N11 C37 C38 -3.4(4) . . . . ?
C35 N11 C37 C38 112.7(3) . . . . ?
C33 N11 C37 C38 -135.2(3) . . . . ?
C34 N11 C37 C36 -123.5(3) . . . . ?
C35 N11 C37 C36 -7.4(3) . . . . ?
C33 N11 C37 C36 104.6(3) . . . . ?
C39 O11 C38 O12 0.8(6) . . . . ?
C39 O11 C38 C37 179.1(3) . . . . ?
C36 C37 C38 O12 -4.0(5) . . . . ?
N11 C37 C38 O12 -107.8(4) . . . . ?
C36 C37 C38 O11 177.7(3) . . . . ?
N11 C37 C38 O11 73.9(4) . . . . ?
C38 O11 C39 C42 -176.9(4) . . . . ?
C38 O11 C39 C40 -59.1(5) . . . . ?
C38 O11 C39 C41 65.3(5) . . . . ?
C56 C51 C52 C53 1.2(6) . . . . ?
B51 C51 C52 C53 176.2(4) . . . . ?
C51 C52 C53 C54 -0.3(7) . . . . ?
C52 C53 C54 C55 -0.7(7) . . . . ?
C53 C54 C55 C56 0.6(7) . . . . ?
C54 C55 C56 C51 0.5(7) . . . . ?
C52 C51 C56 C55 -1.3(5) . . . . ?
B51 C51 C56 C55 -176.3(3) . . . . ?
C62 C57 C58 C59 -0.5(5) . . . . ?
B51 C57 C58 C59 -171.9(3) . . . . ?
C57 C58 C59 C60 -0.8(6) . . . . ?
C58 C59 C60 C61 1.2(6) . . . . ?
C59 C60 C61 C62 -0.3(6) . . . . ?
C60 C61 C62 C57 -1.2(6) . . . . ?
C58 C57 C62 C61 1.5(5) . . . . ?
B51 C57 C62 C61 173.0(3) . . . . ?
C68 C63 C64 C65 1.3(6) . . . . ?
B51 C63 C64 C65 174.7(4) . . . . ?
C63 C64 C65 C66 -0.9(7) . . . . ?
C64 C65 C66 C67 0.0(7) . . . . ?
C65 C66 C67 C68 0.4(7) . . . . ?
C66 C67 C68 C63 0.1(6) . . . . ?
C64 C63 C68 C67 -0.9(5) . . . . ?
B51 C63 C68 C67 -174.4(4) . . . . ?
C74 C69 C70 C71 -2.0(5) . . . . ?
B51 C69 C70 C71 -178.3(3) . . . . ?
C69 C70 C71 C72 0.2(6) . . . . ?
C70 C71 C72 C73 1.4(6) . . . . ?
C71 C72 C73 C74 -1.2(6) . . . . ?
C72 C73 C74 C69 -0.7(6) . . . . ?
C70 C69 C74 C73 2.2(5) . . . . ?
B51 C69 C74 C73 178.4(3) . . . . ?
C80 C75 C76 C77 -2.2(6) . . . . ?
C83 C75 C76 C77 -179.4(4) . . . . ?
C75 C76 C77 C78 -0.2(7) . . . . ?
C76 C77 C78 C79 1.1(8) . . . . ?
C77 C78 C79 C80 0.5(8) . . . . ?
C78 C79 C80 C75 -3.0(7) . . . . ?
C78 C79 C80 C81 174.7(5) . . . . ?
C76 C75 C80 C79 3.8(6) . . . . ?
C83 C75 C80 C79 -178.5(4) . . . . ?
C76 C75 C80 C81 -174.2(4) . . . . ?
C83 C75 C80 C81 3.5(5) . . . . ?
C79 C80 C81 C82 -166.4(4) . . . . ?
C75 C80 C81 C82 11.5(5) . . . . ?
C80 C81 C82 C83 -21.5(4) . . . . ?
C76 C75 C83 C82 160.6(4) . . . . ?
C80 C75 C83 C82 -16.8(4) . . . . ?
C76 C75 C83 N51 -79.0(5) . . . . ?
C80 C75 C83 N51 103.7(4) . . . . ?
C81 C82 C83 C75 23.5(4) . . . . ?
C81 C82 C83 N51 -98.3(4) . . . . ?
C84 N51 C83 C75 172.5(3) . . . . ?
C85 N51 C83 C75 47.4(4) . . . . ?
C87 N51 C83 C75 -53.9(4) . . . . ?
C84 N51 C83 C82 -71.4(4) . . . . ?
C85 N51 C83 C82 163.5(3) . . . . ?
C87 N51 C83 C82 62.2(4) . . . . ?
C84 N51 C85 C86 97.6(3) . . . . ?
C83 N51 C85 C86 -136.6(3) . . . . ?
C87 N51 C85 C86 -17.5(3) . . . . ?
N51 C85 C86 C87 17.7(3) . . . . ?
C85 C86 C87 C88 -142.1(3) . . . . ?
C85 C86 C87 N51 -17.6(3) . . . . ?
C84 N51 C87 C88 34.0(4) . . . . ?
C85 N51 C87 C88 142.6(3) . . . . ?
C83 N51 C87 C88 -97.4(4) . . . . ?
C84 N51 C87 C86 -91.2(3) . . . . ?
C85 N51 C87 C86 17.5(3) . . . . ?
C83 N51 C87 C86 137.5(3) . . . . ?
C89 O51 C88 O52 -0.5(6) . . . . ?
C89 O51 C88 C87 -179.8(4) . . . . ?
C86 C87 C88 O52 118.0(5) . . . . ?
N51 C87 C88 O52 8.8(6) . . . . ?
C86 C87 C88 O51 -62.7(4) . . . . ?
N51 C87 C88 O51 -171.8(3) . . . . ?
C88 O51 C89 C92 -64.0(6) . . . . ?
C88 O51 C89 C91 177.6(5) . . . . ?
C88 O51 C89 C90 58.1(6) . . . . ?
C14 C13 B11 C7 28.1(5) . . . . ?
C18 C13 B11 C7 -158.6(3) . . . . ?
C14 C13 B11 C1 148.9(3) . . . . ?
C18 C13 B11 C1 -37.8(4) . . . . ?
C14 C13 B11 C19 -91.4(4) . . . . ?
C18 C13 B11 C19 81.9(4) . . . . ?
C12 C7 B11 C13 36.1(4) . . . . ?
C8 C7 B11 C13 -148.9(3) . . . . ?
C12 C7 B11 C1 -86.7(4) . . . . ?
C8 C7 B11 C1 88.3(3) . . . . ?
C12 C7 B11 C19 154.4(3) . . . . ?
C8 C7 B11 C19 -30.6(4) . . . . ?
C6 C1 B11 C13 -103.7(4) . . . . ?
C2 C1 B11 C13 76.8(4) . . . . ?
C6 C1 B11 C7 18.9(4) . . . . ?
C2 C1 B11 C7 -160.6(3) . . . . ?
C6 C1 B11 C19 137.7(3) . . . . ?
C2 C1 B11 C19 -41.7(4) . . . . ?
C24 C19 B11 C13 -155.6(3) . . . . ?
C20 C19 B11 C13 25.3(4) . . . . ?
C24 C19 B11 C7 83.6(4) . . . . ?
C20 C19 B11 C7 -95.6(4) . . . . ?
C24 C19 B11 C1 -34.5(4) . . . . ?
C20 C19 B11 C1 146.3(3) . . . . ?
C52 C51 B51 C69 -86.2(4) . . . . ?
C56 C51 B51 C69 88.3(4) . . . . ?
C52 C51 B51 C63 34.3(4) . . . . ?
C56 C51 B51 C63 -151.1(3) . . . . ?
C52 C51 B51 C57 150.7(3) . . . . ?
C56 C51 B51 C57 -34.7(4) . . . . ?
C74 C69 B51 C51 -96.5(4) . . . . ?
C70 C69 B51 C51 79.4(4) . . . . ?
C74 C69 B51 C63 142.4(3) . . . . ?
C70 C69 B51 C63 -41.7(4) . . . . ?
C74 C69 B51 C57 27.3(4) . . . . ?
C70 C69 B51 C57 -156.8(3) . . . . ?
C68 C63 B51 C51 -151.8(3) . . . . ?
C64 C63 B51 C51 35.3(4) . . . . ?
C68 C63 B51 C69 -35.2(4) . . . . ?
C64 C63 B51 C69 151.8(3) . . . . ?
C68 C63 B51 C57 85.6(4) . . . . ?
C64 C63 B51 C57 -87.4(4) . . . . ?
C58 C57 B51 C51 -33.4(5) . . . . ?
C62 C57 B51 C51 155.8(3) . . . . ?
C58 C57 B51 C69 -152.0(3) . . . . ?
C62 C57 B51 C69 37.3(4) . . . . ?
C58 C57 B51 C63 88.1(4) . . . . ?
C62 C57 B51 C63 -82.7(4) . . . . ?

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1553028'
_audit_update_record             
;
2017-05-30 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26T12:01:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        2a-BPh4
_chemical_formula_sum            'C41 H46 B N O2'
_chemical_formula_weight         595.6
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.4025(10)
_cell_length_b                   15.8388(12)
_cell_length_c                   16.5989(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3523.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27280
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.6
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_T_max  0.986
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.986

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_ub_11      -0.063528
_diffrn_orient_matrix_ub_12      0.032506
_diffrn_orient_matrix_ub_13      -0.006019
_diffrn_orient_matrix_ub_21      -0.020581
_diffrn_orient_matrix_ub_22      -0.037984
_diffrn_orient_matrix_ub_23      -0.045162
_diffrn_orient_matrix_ub_31      -0.033283
_diffrn_orient_matrix_ub_32      -0.038558
_diffrn_orient_matrix_ub_33      0.039416
_diffrn_measurement_device       'quarter Χ-circle diffractometer'
_diffrn_measurement_device_type  XTALAB-MINI
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_number            36211
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.802
_reflns_number_total             8075
_reflns_number_gt                5347
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+0.2267P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0030(9)
_refine_ls_number_reflns         8075
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1927 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(4)
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.023

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C11 C 0.45475(19) 0.13236(16) 0.33452(17) 0.0618(7) Uani 1 1 d . . . . .
C12 C 0.5287(2) 0.1628(2) 0.3861(2) 0.0886(10) Uani 1 1 d . . . . .
H12 H 0.5456 0.2196 0.3828 0.106 Uiso 1 1 calc R U . . .
C13 C 0.5782(3) 0.1138(3) 0.4418(3) 0.1058(12) Uani 1 1 d . . . . .
H13 H 0.6264 0.138 0.4748 0.127 Uiso 1 1 calc R U . . .
C14 C 0.5571(3) 0.0299(3) 0.4487(3) 0.1019(12) Uani 1 1 d . . . . .
H14 H 0.5908 -0.0035 0.4858 0.122 Uiso 1 1 calc R U . . .
C15 C 0.4862(3) -0.0037(2) 0.4004(2) 0.0861(10) Uani 1 1 d . . . . .
H15 H 0.4713 -0.0609 0.4043 0.103 Uiso 1 1 calc R U . . .
C16 C 0.4349(2) 0.04663(17) 0.34451(18) 0.0691(8) Uani 1 1 d . . . . .
H16 H 0.3857 0.0218 0.3129 0.083 Uiso 1 1 calc R U . . .
C21 C 0.39092(18) 0.29036(15) 0.30969(14) 0.0519(6) Uani 1 1 d . . . . .
C22 C 0.42228(19) 0.36505(15) 0.27445(16) 0.0559(6) Uani 1 1 d . . . . .
H22 H 0.4529 0.3627 0.2242 0.067 Uiso 1 1 calc R U . . .
C23 C 0.41001(19) 0.44324(16) 0.31072(17) 0.0608(7) Uani 1 1 d . . . . .
H23 H 0.4322 0.4916 0.2845 0.073 Uiso 1 1 calc R U . . .
C24 C 0.36572(19) 0.45002(17) 0.38438(18) 0.0614(7) Uani 1 1 d . . . . .
H24 H 0.3572 0.5025 0.4085 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3340(2) 0.37790(18) 0.42216(16) 0.0629(7) Uani 1 1 d . . . . .
H25 H 0.3039 0.3812 0.4725 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3465(2) 0.30028(17) 0.38558(16) 0.0618(7) Uani 1 1 d . . . . .
H26 H 0.3245 0.2523 0.4126 0.074 Uiso 1 1 calc R U . . .
C31 C 0.4684(3) 0.20367(16) 0.18573(19) 0.0758(9) Uani 1 1 d . . . . .
C32 C 0.4271(3) 0.23821(19) 0.1151(2) 0.0952(11) Uani 1 1 d . . . . .
H32 H 0.3598 0.2523 0.1146 0.114 Uiso 1 1 calc R U . . .
C33 C 0.4833(5) 0.2520(2) 0.0461(3) 0.1299(19) Uani 1 1 d . . . . .
H33 H 0.4534 0.2754 0.0007 0.156 Uiso 1 1 calc R U . . .
C34 C 0.5830(6) 0.2310(3) 0.0444(3) 0.149(3) Uani 1 1 d . . . . .
H34 H 0.6209 0.2406 -0.0016 0.178 Uiso 1 1 calc R U . . .
C35 C 0.6252(4) 0.1959(3) 0.1115(4) 0.1326(19) Uani 1 1 d . . . . .
H35 H 0.6923 0.181 0.1109 0.159 Uiso 1 1 calc R U . . .
C36 C 0.5690(3) 0.18206(19) 0.1809(2) 0.0953(12) Uani 1 1 d . . . . .
H36 H 0.5996 0.1576 0.2255 0.114 Uiso 1 1 calc R U . . .
C41 C 0.2893(2) 0.16273(14) 0.24104(15) 0.0590(7) Uani 1 1 d . . . . .
C42 C 0.2765(3) 0.08569(17) 0.20003(16) 0.0727(8) Uani 1 1 d . . . . .
H42 H 0.3319 0.0514 0.1921 0.087 Uiso 1 1 calc R U . . .
C43 C 0.1861(3) 0.0590(2) 0.17131(17) 0.0842(10) Uani 1 1 d . . . . .
H43 H 0.1811 0.0068 0.1461 0.101 Uiso 1 1 calc R U . . .
C44 C 0.1035(3) 0.1082(2) 0.1793(2) 0.0919(11) Uani 1 1 d . . . . .
H44 H 0.0425 0.0905 0.1586 0.11 Uiso 1 1 calc R U . . .
C45 C 0.1115(3) 0.1850(2) 0.2187(2) 0.0904(10) Uani 1 1 d . . . . .
H45 H 0.0558 0.2196 0.2246 0.108 Uiso 1 1 calc R U . . .
C46 C 0.2028(2) 0.20976(17) 0.24910(19) 0.0742(8) Uani 1 1 d . . . . .
H46 H 0.2064 0.2609 0.2765 0.089 Uiso 1 1 calc R U . . .
C51 C -0.22056(18) 0.62337(14) -0.03994(14) 0.0493(5) Uani 1 1 d . . . . .
C52 C -0.32283(19) 0.63709(15) -0.04392(16) 0.0587(6) Uani 1 1 d . . . . .
H52 H -0.3622 0.6263 0.001 0.07 Uiso 1 1 calc R U . . .
C53 C -0.3666(2) 0.66640(17) -0.11347(19) 0.0725(8) Uani 1 1 d . . . . .
H53 H -0.4351 0.6759 -0.1151 0.087 Uiso 1 1 calc R U . . .
C54 C -0.3089(3) 0.68166(18) -0.18084(19) 0.0788(9) Uani 1 1 d . . . . .
H54 H -0.3384 0.7018 -0.2278 0.095 Uiso 1 1 calc R U . . .
C55 C -0.2083(3) 0.66715(17) -0.17845(17) 0.0743(8) Uani 1 1 d . . . . .
H55 H -0.1697 0.6765 -0.2241 0.089 Uiso 1 1 calc R U . . .
C56 C -0.1641(2) 0.63875(16) -0.10869(15) 0.0606(7) Uani 1 1 d . . . . .
H56 H -0.0955 0.6297 -0.1075 0.073 Uiso 1 1 calc R U . . .
C57 C -0.17441(18) 0.59836(15) 0.03916(14) 0.0515(6) Uani 1 1 d . . . . .
H57 H -0.2251 0.6085 0.0806 0.062 Uiso 1 1 calc R U . . .
C58 C -0.0841(2) 0.65130(17) 0.06214(18) 0.0713(8) Uani 1 1 d . . . . .
H58A H -0.0583 0.6322 0.1129 0.107 Uiso 1 1 calc R U . . .
H58B H -0.0336 0.6456 0.0215 0.107 Uiso 1 1 calc R U . . .
H58C H -0.1034 0.7095 0.0665 0.107 Uiso 1 1 calc R U . . .
C59 C -0.06619(19) 0.47833(17) -0.01093(15) 0.0596(7) Uani 1 1 d . . . . .
H59A H -0.0103 0.5151 -0.0021 0.089 Uiso 1 1 calc R U . . .
H59B H -0.0473 0.4212 0.001 0.089 Uiso 1 1 calc R U . . .
H59C H -0.0869 0.4822 -0.0662 0.089 Uiso 1 1 calc R U . . .
C61 C -0.24071(19) 0.44679(16) 0.03016(15) 0.0599(6) Uani 1 1 d . . . . .
H61A H -0.3037 0.4769 0.0319 0.072 Uiso 1 1 calc R U . . .
H61B H -0.2366 0.4118 -0.0177 0.072 Uiso 1 1 calc R U . . .
C62 C -0.2171(2) 0.39968(19) 0.10724(17) 0.0699(8) Uani 1 1 d . . . . .
H62A H -0.1882 0.3443 0.0985 0.084 Uiso 1 1 calc R U . . .
H62B H -0.2727 0.3966 0.1445 0.084 Uiso 1 1 calc R U . . .
C63 C -0.14100(18) 0.46709(16) 0.12857(14) 0.0542(6) Uani 1 1 d . . . . .
H63 H -0.1684 0.5065 0.1683 0.065 Uiso 1 1 calc R U . . .
C64 C -0.03901(19) 0.4363(2) 0.15432(15) 0.0591(6) Uani 1 1 d . . . . .
C67 C 0.1292(2) 0.4848(2) 0.1904(2) 0.0786(9) Uani 1 1 d . . . . .
C68 C 0.1245(3) 0.4473(2) 0.2745(2) 0.0969(11) Uani 1 1 d . . . . .
H68A H 0.191 0.4378 0.2941 0.145 Uiso 1 1 calc R U . . .
H68B H 0.0906 0.4858 0.3098 0.145 Uiso 1 1 calc R U . . .
H68C H 0.089 0.3947 0.2728 0.145 Uiso 1 1 calc R U . . .
C69 C 0.1698(3) 0.5733(3) 0.1906(3) 0.1238(16) Uani 1 1 d . . . . .
H69A H 0.2379 0.5726 0.2084 0.186 Uiso 1 1 calc R U . . .
H69B H 0.1665 0.5962 0.1372 0.186 Uiso 1 1 calc R U . . .
H69C H 0.1309 0.6076 0.2265 0.186 Uiso 1 1 calc R U . . .
C70 C 0.1839(2) 0.4293(3) 0.1312(2) 0.1017(12) Uani 1 1 d . . . . .
H70A H 0.2509 0.4202 0.1497 0.153 Uiso 1 1 calc R U . . .
H70B H 0.1502 0.376 0.1268 0.153 Uiso 1 1 calc R U . . .
H70C H 0.1854 0.4563 0.0794 0.153 Uiso 1 1 calc R U . . .
B1 B 0.4007(2) 0.19541(17) 0.26804(19) 0.0593(8) Uani 1 1 d . . . . .
N60 N -0.14968(13) 0.50388(12) 0.04228(11) 0.0470(4) Uani 1 1 d . . . . .
O65 O -0.02404(15) 0.36280(14) 0.16752(14) 0.0860(6) Uani 1 1 d . . . . .
O66 O 0.02458(13) 0.49896(12) 0.16154(11) 0.0680(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C11 C16 1.394(4) . ?
C11 C12 1.396(4) . ?
C11 B1 1.655(4) . ?
C12 C13 1.377(5) . ?
C12 H12 0.93 . ?
C13 C14 1.363(5) . ?
C13 H13 0.93 . ?
C14 C15 1.351(5) . ?
C14 H14 0.93 . ?
C15 C16 1.404(4) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C21 C22 1.385(3) . ?
C21 C26 1.402(3) . ?
C21 B1 1.660(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.93 . ?
C23 C24 1.363(4) . ?
C23 H23 0.93 . ?
C24 C25 1.371(4) . ?
C24 H24 0.93 . ?
C25 C26 1.382(4) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C31 C36 1.393(5) . ?
C31 C32 1.407(5) . ?
C31 B1 1.645(4) . ?
C32 C33 1.388(5) . ?
C32 H32 0.93 . ?
C33 C34 1.377(8) . ?
C33 H33 0.93 . ?
C34 C35 1.368(8) . ?
C34 H34 0.93 . ?
C35 C36 1.394(5) . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C41 C46 1.384(4) . ?
C41 C42 1.408(3) . ?
C41 B1 1.643(4) . ?
C42 C43 1.369(5) . ?
C42 H42 0.93 . ?
C43 C44 1.361(5) . ?
C43 H43 0.93 . ?
C44 C45 1.385(5) . ?
C44 H44 0.93 . ?
C45 C46 1.381(4) . ?
C45 H45 0.93 . ?
C46 H46 0.93 . ?
C51 C52 1.389(3) . ?
C51 C56 1.391(3) . ?
C51 C57 1.504(3) . ?
C52 C53 1.376(4) . ?
C52 H52 0.93 . ?
C53 C54 1.381(4) . ?
C53 H53 0.93 . ?
C54 C55 1.368(4) . ?
C54 H54 0.93 . ?
C55 C56 1.377(4) . ?
C55 H55 0.93 . ?
C56 H56 0.93 . ?
C57 C58 1.521(4) . ?
C57 N60 1.534(3) . ?
C57 H57 0.98 . ?
C58 H58A 0.96 . ?
C58 H58B 0.96 . ?
C58 H58C 0.96 . ?
C59 N60 1.482(3) . ?
C59 H59A 0.96 . ?
C59 H59B 0.96 . ?
C59 H59C 0.96 . ?
C61 C62 1.514(4) . ?
C61 N60 1.532(3) . ?
C61 H61A 0.97 . ?
C61 H61B 0.97 . ?
C62 C63 1.518(4) . ?
C62 H62A 0.97 . ?
C62 H62B 0.97 . ?
C63 C64 1.513(4) . ?
C63 N60 1.551(3) . ?
C63 H63 0.98 . ?
C64 O65 1.202(3) . ?
C64 O66 1.313(3) . ?
C67 O66 1.499(3) . ?
C67 C69 1.503(5) . ?
C67 C70 1.509(5) . ?
C67 C68 1.519(5) . ?
C68 H68A 0.96 . ?
C68 H68B 0.96 . ?
C68 H68C 0.96 . ?
C69 H69A 0.96 . ?
C69 H69B 0.96 . ?
C69 H69C 0.96 . ?
C70 H70A 0.96 . ?
C70 H70B 0.96 . ?
C70 H70C 0.96 . ?

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
C16 C11 C12 113.5(3) . . ?
C16 C11 B1 125.7(3) . . ?
C12 C11 B1 120.8(2) . . ?
C13 C12 C11 124.0(3) . . ?
C13 C12 H12 118 . . ?
C11 C12 H12 118 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 122.6(3) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C22 C21 C26 114.4(2) . . ?
C22 C21 B1 125.0(2) . . ?
C26 C21 B1 120.6(2) . . ?
C21 C22 C23 122.9(2) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 118.7(2) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 123.1(2) . . ?
C25 C26 H26 118.4 . . ?
C21 C26 H26 118.4 . . ?
C36 C31 C32 115.3(3) . . ?
C36 C31 B1 124.1(3) . . ?
C32 C31 B1 120.4(3) . . ?
C33 C32 C31 122.4(5) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 118.9(5) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 122.1(4) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C46 C41 C42 114.3(3) . . ?
C46 C41 B1 124.4(2) . . ?
C42 C41 B1 121.0(3) . . ?
C43 C42 C41 122.9(3) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.1(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 119.4(3) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C41 123.6(3) . . ?
C45 C46 H46 118.2 . . ?
C41 C46 H46 118.2 . . ?
C52 C51 C56 118.1(2) . . ?
C52 C51 C57 119.2(2) . . ?
C56 C51 C57 122.6(2) . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120 . . ?
C54 C53 H53 120 . . ?
C55 C54 C53 119.9(3) . . ?
C55 C54 H54 120 . . ?
C53 C54 H54 120 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C51 C57 C58 113.6(2) . . ?
C51 C57 N60 112.04(18) . . ?
C58 C57 N60 110.9(2) . . ?
C51 C57 H57 106.6 . . ?
C58 C57 H57 106.6 . . ?
N60 C57 H57 106.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N60 C59 H59A 109.5 . . ?
N60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C61 N60 90.77(18) . . ?
C62 C61 H61A 113.5 . . ?
N60 C61 H61A 113.5 . . ?
C62 C61 H61B 113.5 . . ?
N60 C61 H61B 113.5 . . ?
H61A C61 H61B 110.8 . . ?
C61 C62 C63 89.48(19) . . ?
C61 C62 H62A 113.7 . . ?
C63 C62 H62A 113.7 . . ?
C61 C62 H62B 113.7 . . ?
C63 C62 H62B 113.7 . . ?
H62A C62 H62B 111 . . ?
C64 C63 C62 116.5(2) . . ?
C64 C63 N60 116.74(19) . . ?
C62 C63 N60 89.91(17) . . ?
C64 C63 H63 110.7 . . ?
C62 C63 H63 110.7 . . ?
N60 C63 H63 110.7 . . ?
O65 C64 O66 127.4(2) . . ?
O65 C64 C63 121.0(3) . . ?
O66 C64 C63 111.6(2) . . ?
O66 C67 C69 101.5(2) . . ?
O66 C67 C70 109.5(3) . . ?
C69 C67 C70 111.7(3) . . ?
O66 C67 C68 108.3(2) . . ?
C69 C67 C68 112.2(3) . . ?
C70 C67 C68 113.0(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C41 B1 C31 107.4(2) . . ?
C41 B1 C11 112.9(2) . . ?
C31 B1 C11 111.1(2) . . ?
C41 B1 C21 109.1(2) . . ?
C31 B1 C21 108.50(19) . . ?
C11 B1 C21 107.7(2) . . ?
C59 N60 C61 111.21(18) . . ?
C59 N60 C57 114.18(18) . . ?
C61 N60 C57 113.55(18) . . ?
C59 N60 C63 113.03(18) . . ?
C61 N60 C63 87.66(16) . . ?
C57 N60 C63 114.47(18) . . ?
C64 O66 C67 121.6(2) . . ?

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
C16 C11 C12 C13 0.2(5) . . . . ?
B1 C11 C12 C13 -178.7(3) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C12 C11 C16 C15 -1.1(4) . . . . ?
B1 C11 C16 C15 177.7(2) . . . . ?
C14 C15 C16 C11 1.2(4) . . . . ?
C26 C21 C22 C23 -0.6(4) . . . . ?
B1 C21 C22 C23 178.2(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
C22 C21 C26 C25 0.6(4) . . . . ?
B1 C21 C26 C25 -178.2(3) . . . . ?
C36 C31 C32 C33 -1.7(4) . . . . ?
B1 C31 C32 C33 175.3(3) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C32 C31 C36 C35 1.6(4) . . . . ?
B1 C31 C36 C35 -175.2(3) . . . . ?
C34 C35 C36 C31 -0.5(6) . . . . ?
C46 C41 C42 C43 -0.7(4) . . . . ?
B1 C41 C42 C43 -175.1(2) . . . . ?
C41 C42 C43 C44 2.0(4) . . . . ?
C42 C43 C44 C45 -1.5(5) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C41 1.6(5) . . . . ?
C42 C41 C46 C45 -1.1(4) . . . . ?
B1 C41 C46 C45 173.1(3) . . . . ?
C56 C51 C52 C53 -1.1(4) . . . . ?
C57 C51 C52 C53 174.9(2) . . . . ?
C51 C52 C53 C54 0.7(4) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C53 C54 C55 C56 -1.1(4) . . . . ?
C54 C55 C56 C51 0.8(4) . . . . ?
C52 C51 C56 C55 0.3(4) . . . . ?
C57 C51 C56 C55 -175.5(2) . . . . ?
C52 C51 C57 C58 -130.1(2) . . . . ?
C56 C51 C57 C58 45.6(3) . . . . ?
C52 C51 C57 N60 103.2(2) . . . . ?
C56 C51 C57 N60 -81.1(3) . . . . ?
N60 C61 C62 C63 11.3(2) . . . . ?
C61 C62 C63 C64 -131.3(2) . . . . ?
C61 C62 C63 N60 -11.1(2) . . . . ?
C62 C63 C64 O65 -9.7(4) . . . . ?
N60 C63 C64 O65 -114.2(3) . . . . ?
C62 C63 C64 O66 172.0(2) . . . . ?
N60 C63 C64 O66 67.6(3) . . . . ?
C46 C41 B1 C31 -114.8(3) . . . . ?
C42 C41 B1 C31 59.1(3) . . . . ?
C46 C41 B1 C11 122.3(3) . . . . ?
C42 C41 B1 C11 -63.8(3) . . . . ?
C46 C41 B1 C21 2.7(4) . . . . ?
C42 C41 B1 C21 176.5(2) . . . . ?
C36 C31 B1 C41 -141.6(3) . . . . ?
C32 C31 B1 C41 41.8(3) . . . . ?
C36 C31 B1 C11 -17.6(3) . . . . ?
C32 C31 B1 C11 165.8(2) . . . . ?
C36 C31 B1 C21 100.6(3) . . . . ?
C32 C31 B1 C21 -76.1(3) . . . . ?
C16 C11 B1 C41 25.4(3) . . . . ?
C12 C11 B1 C41 -155.9(2) . . . . ?
C16 C11 B1 C31 -95.4(3) . . . . ?
C12 C11 B1 C31 83.3(3) . . . . ?
C16 C11 B1 C21 145.9(2) . . . . ?
C12 C11 B1 C21 -35.4(3) . . . . ?
C22 C21 B1 C41 -108.2(3) . . . . ?
C26 C21 B1 C41 70.5(3) . . . . ?
C22 C21 B1 C31 8.5(4) . . . . ?
C26 C21 B1 C31 -172.8(2) . . . . ?
C22 C21 B1 C11 128.9(3) . . . . ?
C26 C21 B1 C11 -52.4(3) . . . . ?
C62 C61 N60 C59 102.8(2) . . . . ?
C62 C61 N60 C57 -126.8(2) . . . . ?
C62 C61 N60 C63 -11.1(2) . . . . ?
C51 C57 N60 C59 69.8(2) . . . . ?
C58 C57 N60 C59 -58.3(3) . . . . ?
C51 C57 N60 C61 -59.1(2) . . . . ?
C58 C57 N60 C61 172.7(2) . . . . ?
C51 C57 N60 C63 -157.68(18) . . . . ?
C58 C57 N60 C63 74.1(2) . . . . ?
C64 C63 N60 C59 18.9(3) . . . . ?
C62 C63 N60 C59 -101.1(2) . . . . ?
C64 C63 N60 C61 131.0(2) . . . . ?
C62 C63 N60 C61 11.0(2) . . . . ?
C64 C63 N60 C57 -114.2(2) . . . . ?
C62 C63 N60 C57 125.9(2) . . . . ?
O65 C64 O66 C67 -1.2(4) . . . . ?
C63 C64 O66 C67 176.9(2) . . . . ?
C69 C67 O66 C64 -178.4(3) . . . . ?
C70 C67 O66 C64 63.4(4) . . . . ?
C68 C67 O66 C64 -60.2(4) . . . . ?

