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

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 1920230'
loop_
_audit_author_name
_audit_author_address
'Clara S. B. Gomes'
;LAQV REQUIMTE, FCT, Universidade NOVA de Lisboa
Portugal
;
_audit_update_record             
;
2019-06-30 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H35 B N2'
_chemical_formula_sum            'C35 H35 B N2'
_chemical_formula_weight         494.46

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'
N N 0.0061 0.0033 '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'

_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                   8.7182(8)
_cell_length_b                   17.212(2)
_cell_length_c                   18.794(2)
_cell_angle_alpha                95.340(4)
_cell_angle_beta                 99.889(4)
_cell_angle_gamma                90.231(4)
_cell_volume                     2765.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1197
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      19.22

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21135
_diffrn_reflns_av_unetI/netI     0.2000
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.607
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10449
_reflns_number_gt                4684
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_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)+(0.0430P)²] 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         10449
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.1504
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_restrained_S_all      0.882
_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
N1A N -0.0054(3) -0.00738(16) 0.20721(15) 0.0197(7) Uani 1 1 d . . . . .
N2A N 0.1724(3) 0.09296(15) 0.26746(15) 0.0170(7) Uani 1 1 d . . . . .
N1B N 0.6659(3) 0.71852(15) 0.30237(15) 0.0180(7) Uani 1 1 d . . . . .
N2B N 0.7917(3) 0.62085(15) 0.23679(15) 0.0149(6) Uani 1 1 d . . . . .
C36A C 0.0351(3) 0.0965(2) 0.0951(2) 0.0239(9) Uani 1 1 d . . . . .
H36A H 0.101360 0.053054 0.100921 0.029 Uiso 1 1 calc R U . . .
C35A C 0.0098(4) 0.1284(2) 0.0290(2) 0.0291(10) Uani 1 1 d . . . . .
H35A H 0.060120 0.107383 -0.009272 0.035 Uiso 1 1 calc R U . . .
C34A C -0.0881(4) 0.1904(2) 0.0190(2) 0.0302(10) Uani 1 1 d . . . . .
H34A H -0.105705 0.212165 -0.026281 0.036 Uiso 1 1 calc R U . . .
C33A C -0.1605(4) 0.2210(2) 0.0748(2) 0.0299(10) Uani 1 1 d . . . . .
H33A H -0.229666 0.263150 0.067727 0.036 Uiso 1 1 calc R U . . .
C32A C -0.1318(3) 0.18978(19) 0.1414(2) 0.0225(9) Uani 1 1 d . . . . .
H32A H -0.180181 0.212301 0.179832 0.027 Uiso 1 1 calc R U . . .
C31A C -0.0344(3) 0.12659(19) 0.15371(19) 0.0181(8) Uani 1 1 d . . . . .
C24A C -0.1289(3) 0.1862(2) 0.3146(2) 0.0246(9) Uani 1 1 d . . . . .
H30A H -0.063901 0.224626 0.300966 0.030 Uiso 1 1 calc R U . . .
C22A C -0.3229(3) 0.1542(2) 0.3841(2) 0.0275(9) Uani 1 1 d . . . . .
H29A H -0.392241 0.169465 0.416515 0.033 Uiso 1 1 calc R U . . .
C23A C -0.2275(3) 0.2089(2) 0.3632(2) 0.0272(9) Uani 1 1 d . . . . .
H28A H -0.229274 0.262057 0.382005 0.033 Uiso 1 1 calc R U . . .
C21A C -0.3161(3) 0.0773(2) 0.3574(2) 0.0275(10) Uani 1 1 d . . . . .
H27A H -0.379836 0.039104 0.372285 0.033 Uiso 1 1 calc R U . . .
C20A C -0.2174(3) 0.0548(2) 0.30920(19) 0.0229(9) Uani 1 1 d . . . . .
H26A H -0.214296 0.001329 0.291891 0.027 Uiso 1 1 calc R U . . .
C19A C -0.1218(3) 0.10903(19) 0.28514(19) 0.0179(8) Uani 1 1 d . . . . .
C30A C -0.3405(4) 0.0032(2) 0.1256(2) 0.0334(10) Uani 1 1 d . . . . .
H24A H -0.284839 0.051625 0.135077 0.040 Uiso 1 1 calc R U . . .
C29A C -0.4984(4) 0.0018(2) 0.0957(2) 0.0375(11) Uani 1 1 d . . . . .
H23A H -0.549141 0.048967 0.084440 0.045 Uiso 1 1 calc R U . . .
C28A C -0.5809(4) -0.0681(2) 0.0823(2) 0.0362(11) Uani 1 1 d . . . . .
H22A H -0.688237 -0.069296 0.061363 0.043 Uiso 1 1 calc R U . . .
C27A C -0.5074(4) -0.1358(2) 0.0995(2) 0.0363(11) Uani 1 1 d . . . . .
H21A H -0.564202 -0.183932 0.091062 0.044 Uiso 1 1 calc R U . . .
C26A C -0.3507(4) -0.1343(2) 0.1291(2) 0.0342(10) Uani 1 1 d . . . . .
H20A H -0.301630 -0.181659 0.141206 0.041 Uiso 1 1 calc R U . . .
C25A C -0.2632(3) -0.0651(2) 0.14171(19) 0.0216(8) Uani 1 1 d . . . . .
C18A C 0.3302(4) 0.0492(2) 0.4619(2) 0.0337(10) Uani 1 1 d . . . . .
H18A H 0.401029 0.036042 0.427543 0.051 Uiso 1 1 calc R U . . .
H18B H 0.384021 0.084331 0.502676 0.051 Uiso 1 1 calc R U . . .
H18C H 0.297066 0.001394 0.480000 0.051 Uiso 1 1 calc R U . . .
C17A C 0.0771(3) 0.1102(2) 0.4769(2) 0.0318(10) Uani 1 1 d . . . . .
H17A H -0.014031 0.135996 0.452097 0.048 Uiso 1 1 calc R U . . .
H17B H 0.043592 0.062436 0.494986 0.048 Uiso 1 1 calc R U . . .
H17C H 0.130547 0.145373 0.517662 0.048 Uiso 1 1 calc R U . . .
C16A C 0.1880(3) 0.0895(2) 0.4238(2) 0.0265(9) Uani 1 1 d . . . . .
H16A H 0.132444 0.051541 0.384092 0.032 Uiso 1 1 calc R U . . .
C15A C 0.4964(4) 0.2080(2) 0.1985(2) 0.0423(12) Uani 1 1 d . . . . .
H15A H 0.539174 0.163085 0.223180 0.063 Uiso 1 1 calc R U . . .
H15B H 0.503552 0.199582 0.146927 0.063 Uiso 1 1 calc R U . . .
H15C H 0.555781 0.255314 0.220244 0.063 Uiso 1 1 calc R U . . .
C14A C 0.2595(4) 0.2864(2) 0.1688(2) 0.0515(13) Uani 1 1 d . . . . .
H14A H 0.275965 0.280400 0.118343 0.077 Uiso 1 1 calc R U . . .
H14B H 0.147647 0.289426 0.169919 0.077 Uiso 1 1 calc R U . . .
H14C H 0.312139 0.334390 0.193555 0.077 Uiso 1 1 calc R U . . .
C13A C 0.3250(4) 0.2173(2) 0.2068(2) 0.0281(10) Uani 1 1 d . . . . .
H13A H 0.266699 0.169760 0.181168 0.034 Uiso 1 1 calc R U . . .
C12A C 0.2392(3) 0.1599(2) 0.3890(2) 0.0223(9) Uani 1 1 d . . . . .
C11A C 0.2948(3) 0.2269(2) 0.4338(2) 0.0303(10) Uani 1 1 d . . . . .
H11A H 0.293945 0.229005 0.484429 0.036 Uiso 1 1 calc R U . . .
C10A C 0.3507(4) 0.2900(2) 0.4056(2) 0.0337(10) Uani 1 1 d . . . . .
H10A H 0.384659 0.335805 0.436602 0.040 Uiso 1 1 calc R U . . .
C9A C 0.3578(4) 0.2872(2) 0.3327(2) 0.0318(10) Uani 1 1 d . . . . .
H9A H 0.399602 0.330710 0.314315 0.038 Uiso 1 1 calc R U . . .
C8A C 0.3048(3) 0.2216(2) 0.2853(2) 0.0230(9) Uani 1 1 d . . . . .
C7A C 0.2417(3) 0.1594(2) 0.3150(2) 0.0199(8) Uani 1 1 d . . . . .
C6A C 0.2433(3) 0.02691(19) 0.26131(19) 0.0205(8) Uani 1 1 d . . . . .
H6A H 0.350607 0.020756 0.279630 0.025 Uiso 1 1 calc R U . . .
C5A C -0.0955(3) -0.0676(2) 0.17037(19) 0.0221(9) Uani 1 1 d . . . . .
C4A C -0.0002(4) -0.13286(19) 0.1660(2) 0.0243(9) Uani 1 1 d . . . . .
H4A H -0.033468 -0.183149 0.143229 0.029 Uiso 1 1 calc R U . . .
C3A C 0.1493(4) -0.1123(2) 0.1999(2) 0.0251(9) Uani 1 1 d . . . . .
H3A H 0.237227 -0.145061 0.205001 0.030 Uiso 1 1 calc R U . . .
C2A C 0.1453(3) -0.0342(2) 0.22498(19) 0.0206(8) Uani 1 1 d . . . . .
C36B C 0.5915(4) 0.5152(2) 0.3594(2) 0.0288(9) Uani 1 1 d . . . . .
H36B H 0.509176 0.495150 0.322280 0.035 Uiso 1 1 calc R U . . .
C35B C 0.6266(5) 0.4781(2) 0.4222(2) 0.0476(12) Uani 1 1 d . . . . .
H35B H 0.567431 0.433174 0.427410 0.057 Uiso 1 1 calc R U . . .
C34B C 0.7452(5) 0.5047(2) 0.4771(2) 0.0435(11) Uani 1 1 d . . . . .
H34B H 0.769871 0.478044 0.519484 0.052 Uiso 1 1 calc R U . . .
C33B C 0.8273(4) 0.5706(2) 0.4693(2) 0.0353(10) Uani 1 1 d . . . . .
H33B H 0.908629 0.590427 0.507012 0.042 Uiso 1 1 calc R U . . .
C32B C 0.7926(4) 0.6086(2) 0.4069(2) 0.0248(9) Uani 1 1 d . . . . .
H32B H 0.850565 0.654334 0.402808 0.030 Uiso 1 1 calc R U . . .
C31B C 0.6745(3) 0.58152(19) 0.34967(19) 0.0190(8) Uani 1 1 d . . . . .
C20B C 0.3795(3) 0.6670(2) 0.19957(19) 0.0207(8) Uani 1 1 d . . . . .
H30B H 0.403832 0.719600 0.218256 0.025 Uiso 1 1 calc R U . . .
C21B C 0.2407(3) 0.6499(2) 0.15201(19) 0.0236(9) Uani 1 1 d . . . . .
H29B H 0.171899 0.690788 0.138783 0.028 Uiso 1 1 calc R U . . .
C22B C 0.2013(3) 0.5741(2) 0.1237(2) 0.0262(9) Uani 1 1 d . . . . .
H28B H 0.105314 0.562325 0.091918 0.031 Uiso 1 1 calc R U . . .
C23B C 0.3046(3) 0.5156(2) 0.1426(2) 0.0249(9) Uani 1 1 d . . . . .
H27B H 0.279572 0.463227 0.123411 0.030 Uiso 1 1 calc R U . . .
C24B C 0.4443(3) 0.53280(19) 0.18928(19) 0.0217(9) Uani 1 1 d . . . . .
H26B H 0.514715 0.491872 0.200233 0.026 Uiso 1 1 calc R U . . .
C19B C 0.4846(3) 0.60865(19) 0.22073(19) 0.0169(8) Uani 1 1 d . . . . .
C26B C 0.3706(4) 0.8403(2) 0.3774(2) 0.0321(10) Uani 1 1 d . . . . .
H24B H 0.407228 0.888551 0.365239 0.039 Uiso 1 1 calc R U . . .
C27B C 0.2330(4) 0.8378(2) 0.4049(2) 0.0405(12) Uani 1 1 d . . . . .
H23B H 0.176998 0.884371 0.411717 0.049 Uiso 1 1 calc R U . . .
C28B C 0.1778(4) 0.7696(2) 0.4220(2) 0.0378(11) Uani 1 1 d . . . . .
H22B H 0.083575 0.768358 0.440818 0.045 Uiso 1 1 calc R U . . .
C29B C 0.2580(4) 0.7021(2) 0.4121(2) 0.0401(11) Uani 1 1 d . . . . .
H21B H 0.218975 0.654112 0.423581 0.048 Uiso 1 1 calc R U . . .
C30B C 0.3955(4) 0.7043(2) 0.3853(2) 0.0333(10) Uani 1 1 d . . . . .
H20B H 0.450541 0.657327 0.378976 0.040 Uiso 1 1 calc R U . . .
C25B C 0.4556(3) 0.7733(2) 0.36744(19) 0.0208(8) Uani 1 1 d . . . . .
C18B C 0.9256(4) 0.4040(2) 0.3095(2) 0.0475(12) Uani 1 1 d . . . . .
H18D H 0.973094 0.401937 0.360475 0.071 Uiso 1 1 calc R U . . .
H18E H 0.812342 0.397486 0.304280 0.071 Uiso 1 1 calc R U . . .
H18F H 0.966471 0.362053 0.279584 0.071 Uiso 1 1 calc R U . . .
C17B C 1.1404(4) 0.4964(2) 0.2979(2) 0.0373(11) Uani 1 1 d . . . . .
H17D H 1.183077 0.491225 0.348950 0.056 Uiso 1 1 calc R U . . .
H17E H 1.187325 0.457708 0.266992 0.056 Uiso 1 1 calc R U . . .
H17F H 1.163816 0.548962 0.286134 0.056 Uiso 1 1 calc R U . . .
C16B C 0.9643(4) 0.4829(2) 0.2849(2) 0.0262(9) Uani 1 1 d . . . . .
H16B H 0.919072 0.524398 0.315450 0.031 Uiso 1 1 calc R U . . .
C15B C 0.5379(3) 0.6253(2) 0.02958(19) 0.0266(9) Uani 1 1 d . . . . .
H15D H 0.498021 0.674999 0.013388 0.040 Uiso 1 1 calc R U . . .
H15E H 0.554570 0.590297 -0.012485 0.040 Uiso 1 1 calc R U . . .
H15F H 0.462174 0.601204 0.054239 0.040 Uiso 1 1 calc R U . . .
C14B C 0.8079(3) 0.6819(2) 0.04473(19) 0.0241(9) Uani 1 1 d . . . . .
H14D H 0.760616 0.729321 0.026551 0.036 Uiso 1 1 calc R U . . .
H14E H 0.903337 0.695785 0.079565 0.036 Uiso 1 1 calc R U . . .
H14F H 0.833127 0.647245 0.004105 0.036 Uiso 1 1 calc R U . . .
C13B C 0.6929(3) 0.63989(19) 0.08231(19) 0.0194(8) Uani 1 1 d . . . . .
H13B H 0.672740 0.675409 0.124779 0.023 Uiso 1 1 calc R U . . .
C12B C 0.7645(3) 0.5666(2) 0.1106(2) 0.0196(8) Uani 1 1 d . . . . .
C11B C 0.7858(3) 0.50464(19) 0.0601(2) 0.0224(9) Uani 1 1 d . . . . .
H11B H 0.751026 0.509206 0.009964 0.027 Uiso 1 1 calc R U . . .
C10B C 0.8560(3) 0.4371(2) 0.0813(2) 0.0249(9) Uani 1 1 d . . . . .
H10B H 0.866416 0.394836 0.046222 0.030 Uiso 1 1 calc R U . . .
C9B C 0.9108(4) 0.4312(2) 0.1536(2) 0.0252(9) Uani 1 1 d . . . . .
H9B H 0.961492 0.384932 0.167771 0.030 Uiso 1 1 calc R U . . .
C8B C 0.8944(3) 0.49047(19) 0.2062(2) 0.0195(8) Uani 1 1 d . . . . .
C7B C 0.8188(3) 0.55821(19) 0.18366(19) 0.0167(8) Uani 1 1 d . . . . .
C6B C 0.8710(3) 0.68650(19) 0.24590(18) 0.0199(8) Uani 1 1 d . . . . .
H6B H 0.964802 0.693120 0.227616 0.024 Uiso 1 1 calc R U . . .
C5B C 0.6013(4) 0.7787(2) 0.33913(19) 0.0215(8) Uani 1 1 d . . . . .
C4B C 0.6994(4) 0.8444(2) 0.34405(19) 0.0260(9) Uani 1 1 d . . . . .
H4B H 0.682083 0.894669 0.366456 0.031 Uiso 1 1 calc R U . . .
C3B C 0.8256(4) 0.8243(2) 0.31099(19) 0.0251(9) Uani 1 1 d . . . . .
H3B H 0.910265 0.857453 0.306709 0.030 Uiso 1 1 calc R U . . .
C2B C 0.8040(3) 0.74617(19) 0.28535(19) 0.0181(8) Uani 1 1 d . . . . .
B1 B -0.0102(4) 0.0839(2) 0.2275(2) 0.0194(10) Uani 1 1 d . . . . .
B2 B 0.6422(4) 0.6292(2) 0.2782(2) 0.0194(10) 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
N1A C5A 1.357(4) . ?
N1A C2A 1.391(4) . ?
N1A B1 1.584(4) . ?
N2A C6A 1.301(4) . ?
N2A C7A 1.446(4) . ?
N2A B1 1.640(4) . ?
N1B C5B 1.369(4) . ?
N1B C2B 1.390(4) . ?
N1B B2 1.565(4) . ?
N2B C6B 1.304(4) . ?
N2B C7B 1.448(4) . ?
N2B B2 1.629(4) . ?
C36A C35A 1.388(5) . ?
C36A C31A 1.404(4) . ?
C36A H36A 0.9500 . ?
C35A C34A 1.376(5) . ?
C35A H35A 0.9500 . ?
C34A C33A 1.379(5) . ?
C34A H34A 0.9500 . ?
C33A C32A 1.393(5) . ?
C33A H33A 0.9500 . ?
C32A C31A 1.394(4) . ?
C32A H32A 0.9500 . ?
C31A B1 1.612(5) . ?
C24A C23A 1.390(5) . ?
C24A C19A 1.397(4) . ?
C24A H30A 0.9500 . ?
C22A C21A 1.378(4) . ?
C22A C23A 1.382(5) . ?
C22A H29A 0.9500 . ?
C23A H28A 0.9500 . ?
C21A C20A 1.384(4) . ?
C21A H27A 0.9500 . ?
C20A C19A 1.404(4) . ?
C20A H26A 0.9500 . ?
C19A B1 1.608(5) . ?
C30A C25A 1.390(5) . ?
C30A C29A 1.394(4) . ?
C30A H24A 0.9500 . ?
C29A C28A 1.379(5) . ?
C29A H23A 0.9500 . ?
C28A C27A 1.371(5) . ?
C28A H22A 0.9500 . ?
C27A C26A 1.383(4) . ?
C27A H21A 0.9500 . ?
C26A C25A 1.390(4) . ?
C26A H20A 0.9500 . ?
C25A C5A 1.471(4) . ?
C18A C16A 1.525(4) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C17A C16A 1.524(4) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C16A C12A 1.529(5) . ?
C16A H16A 1.0000 . ?
C15A C13A 1.536(4) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C14A C13A 1.508(5) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C13A C8A 1.510(5) . ?
C13A H13A 1.0000 . ?
C12A C7A 1.395(5) . ?
C12A C11A 1.397(4) . ?
C11A C10A 1.373(5) . ?
C11A H11A 0.9500 . ?
C10A C9A 1.380(5) . ?
C10A H10A 0.9500 . ?
C9A C8A 1.396(5) . ?
C9A H9A 0.9500 . ?
C8A C7A 1.404(5) . ?
C6A C2A 1.400(4) . ?
C6A H6A 0.9500 . ?
C5A C4A 1.405(4) . ?
C4A C3A 1.378(4) . ?
C4A H4A 0.9500 . ?
C3A C2A 1.386(4) . ?
C3A H3A 0.9500 . ?
C36B C35B 1.382(5) . ?
C36B C31B 1.392(5) . ?
C36B H36B 0.9500 . ?
C35B C34B 1.373(5) . ?
C35B H35B 0.9500 . ?
C34B C33B 1.372(5) . ?
C34B H34B 0.9500 . ?
C33B C32B 1.384(5) . ?
C33B H33B 0.9500 . ?
C32B C31B 1.398(4) . ?
C32B H32B 0.9500 . ?
C31B B2 1.624(5) . ?
C20B C21B 1.388(4) . ?
C20B C19B 1.401(4) . ?
C20B H30B 0.9500 . ?
C21B C22B 1.381(4) . ?
C21B H29B 0.9500 . ?
C22B C23B 1.383(5) . ?
C22B H28B 0.9500 . ?
C23B C24B 1.386(4) . ?
C23B H27B 0.9500 . ?
C24B C19B 1.400(4) . ?
C24B H26B 0.9500 . ?
C19B B2 1.610(5) . ?
C26B C27B 1.387(5) . ?
C26B C25B 1.389(4) . ?
C26B H24B 0.9500 . ?
C27B C28B 1.354(5) . ?
C27B H23B 0.9500 . ?
C28B C29B 1.371(5) . ?
C28B H22B 0.9500 . ?
C29B C30B 1.378(4) . ?
C29B H21B 0.9500 . ?
C30B C25B 1.388(5) . ?
C30B H20B 0.9500 . ?
C25B C5B 1.465(4) . ?
C18B C16B 1.529(5) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C17B C16B 1.526(4) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C16B C8B 1.517(5) . ?
C16B H16B 1.0000 . ?
C15B C13B 1.537(4) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C14B C13B 1.535(4) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C13B C12B 1.511(4) . ?
C13B H13B 1.0000 . ?
C12B C7B 1.394(5) . ?
C12B C11B 1.394(4) . ?
C11B C10B 1.376(4) . ?
C11B H11B 0.9500 . ?
C10B C9B 1.374(5) . ?
C10B H10B 0.9500 . ?
C9B C8B 1.379(4) . ?
C9B H9B 0.9500 . ?
C8B C7B 1.406(4) . ?
C6B C2B 1.399(4) . ?
C6B H6B 0.9500 . ?
C5B C4B 1.402(4) . ?
C4B C3B 1.383(4) . ?
C4B H4B 0.9500 . ?
C3B C2B 1.387(4) . ?
C3B H3B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5A N1A C2A 107.8(3) . . ?
C5A N1A B1 140.9(3) . . ?
C2A N1A B1 110.6(2) . . ?
C6A N2A C7A 122.4(3) . . ?
C6A N2A B1 110.8(3) . . ?
C7A N2A B1 125.8(2) . . ?
C5B N1B C2B 107.8(3) . . ?
C5B N1B B2 141.2(3) . . ?
C2B N1B B2 110.8(2) . . ?
C6B N2B C7B 121.6(3) . . ?
C6B N2B B2 110.4(3) . . ?
C7B N2B B2 126.7(2) . . ?
C35A C36A C31A 122.0(3) . . ?
C35A C36A H36A 119.0 . . ?
C31A C36A H36A 119.0 . . ?
C34A C35A C36A 120.0(4) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C34A C33A 119.9(4) . . ?
C35A C34A H34A 120.1 . . ?
C33A C34A H34A 120.1 . . ?
C34A C33A C32A 119.8(3) . . ?
C34A C33A H33A 120.1 . . ?
C32A C33A H33A 120.1 . . ?
C33A C32A C31A 122.2(3) . . ?
C33A C32A H32A 118.9 . . ?
C31A C32A H32A 118.9 . . ?
C32A C31A C36A 116.2(3) . . ?
C32A C31A B1 123.7(3) . . ?
C36A C31A B1 119.9(3) . . ?
C23A C24A C19A 122.5(3) . . ?
C23A C24A H30A 118.8 . . ?
C19A C24A H30A 118.8 . . ?
C21A C22A C23A 119.1(3) . . ?
C21A C22A H29A 120.5 . . ?
C23A C22A H29A 120.5 . . ?
C22A C23A C24A 119.9(3) . . ?
C22A C23A H28A 120.0 . . ?
C24A C23A H28A 120.0 . . ?
C22A C21A C20A 120.8(3) . . ?
C22A C21A H27A 119.6 . . ?
C20A C21A H27A 119.6 . . ?
C21A C20A C19A 121.8(3) . . ?
C21A C20A H26A 119.1 . . ?
C19A C20A H26A 119.1 . . ?
C24A C19A C20A 115.9(3) . . ?
C24A C19A B1 122.0(3) . . ?
C20A C19A B1 122.2(3) . . ?
C25A C30A C29A 121.1(3) . . ?
C25A C30A H24A 119.4 . . ?
C29A C30A H24A 119.4 . . ?
C28A C29A C30A 120.0(4) . . ?
C28A C29A H23A 120.0 . . ?
C30A C29A H23A 120.0 . . ?
C27A C28A C29A 119.6(3) . . ?
C27A C28A H22A 120.2 . . ?
C29A C28A H22A 120.2 . . ?
C28A C27A C26A 120.3(3) . . ?
C28A C27A H21A 119.9 . . ?
C26A C27A H21A 119.9 . . ?
C27A C26A C25A 121.6(4) . . ?
C27A C26A H20A 119.2 . . ?
C25A C26A H20A 119.2 . . ?
C30A C25A C26A 117.4(3) . . ?
C30A C25A C5A 123.5(3) . . ?
C26A C25A C5A 119.2(3) . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C17A C16A C18A 109.8(3) . . ?
C17A C16A C12A 113.3(3) . . ?
C18A C16A C12A 110.0(3) . . ?
C17A C16A H16A 107.8 . . ?
C18A C16A H16A 107.8 . . ?
C12A C16A H16A 107.8 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C14A C13A C8A 113.2(3) . . ?
C14A C13A C15A 109.4(3) . . ?
C8A C13A C15A 111.9(3) . . ?
C14A C13A H13A 107.4 . . ?
C8A C13A H13A 107.4 . . ?
C15A C13A H13A 107.4 . . ?
C7A C12A C11A 117.7(3) . . ?
C7A C12A C16A 123.4(3) . . ?
C11A C12A C16A 118.7(3) . . ?
C10A C11A C12A 120.9(4) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C11A C10A C9A 120.5(4) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C10A C9A C8A 121.3(4) . . ?
C10A C9A H9A 119.4 . . ?
C8A C9A H9A 119.4 . . ?
C9A C8A C7A 117.0(4) . . ?
C9A C8A C13A 120.3(3) . . ?
C7A C8A C13A 122.6(3) . . ?
C12A C7A C8A 122.5(3) . . ?
C12A C7A N2A 118.1(3) . . ?
C8A C7A N2A 119.4(3) . . ?
N2A C6A C2A 113.2(3) . . ?
N2A C6A H6A 123.4 . . ?
C2A C6A H6A 123.4 . . ?
N1A C5A C4A 107.6(3) . . ?
N1A C5A C25A 126.1(3) . . ?
C4A C5A C25A 126.3(3) . . ?
C3A C4A C5A 109.1(3) . . ?
C3A C4A H4A 125.4 . . ?
C5A C4A H4A 125.4 . . ?
C4A C3A C2A 106.0(3) . . ?
C4A C3A H3A 127.0 . . ?
C2A C3A H3A 127.0 . . ?
C3A C2A N1A 109.4(3) . . ?
C3A C2A C6A 140.9(3) . . ?
N1A C2A C6A 109.6(3) . . ?
C35B C36B C31B 121.2(4) . . ?
C35B C36B H36B 119.4 . . ?
C31B C36B H36B 119.4 . . ?
C34B C35B C36B 121.5(4) . . ?
C34B C35B H35B 119.3 . . ?
C36B C35B H35B 119.3 . . ?
C33B C34B C35B 118.5(4) . . ?
C33B C34B H34B 120.8 . . ?
C35B C34B H34B 120.8 . . ?
C34B C33B C32B 120.6(4) . . ?
C34B C33B H33B 119.7 . . ?
C32B C33B H33B 119.7 . . ?
C33B C32B C31B 121.8(3) . . ?
C33B C32B H32B 119.1 . . ?
C31B C32B H32B 119.1 . . ?
C36B C31B C32B 116.4(3) . . ?
C36B C31B B2 124.9(3) . . ?
C32B C31B B2 118.7(3) . . ?
C21B C20B C19B 121.7(3) . . ?
C21B C20B H30B 119.1 . . ?
C19B C20B H30B 119.1 . . ?
C22B C21B C20B 120.8(3) . . ?
C22B C21B H29B 119.6 . . ?
C20B C21B H29B 119.6 . . ?
C21B C22B C23B 118.6(3) . . ?
C21B C22B H28B 120.7 . . ?
C23B C22B H28B 120.7 . . ?
C22B C23B C24B 120.7(3) . . ?
C22B C23B H27B 119.7 . . ?
C24B C23B H27B 119.7 . . ?
C23B C24B C19B 121.9(3) . . ?
C23B C24B H26B 119.0 . . ?
C19B C24B H26B 119.0 . . ?
C24B C19B C20B 116.2(3) . . ?
C24B C19B B2 122.8(3) . . ?
C20B C19B B2 121.0(3) . . ?
C27B C26B C25B 121.0(4) . . ?
C27B C26B H24B 119.5 . . ?
C25B C26B H24B 119.5 . . ?
C28B C27B C26B 120.5(4) . . ?
C28B C27B H23B 119.7 . . ?
C26B C27B H23B 119.7 . . ?
C27B C28B C29B 120.0(3) . . ?
C27B C28B H22B 120.0 . . ?
C29B C28B H22B 120.0 . . ?
C28B C29B C30B 119.8(4) . . ?
C28B C29B H21B 120.1 . . ?
C30B C29B H21B 120.1 . . ?
C29B C30B C25B 121.7(3) . . ?
C29B C30B H20B 119.1 . . ?
C25B C30B H20B 119.1 . . ?
C30B C25B C26B 117.0(3) . . ?
C30B C25B C5B 123.9(3) . . ?
C26B C25B C5B 119.2(3) . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C8B C16B C17B 110.8(3) . . ?
C8B C16B C18B 112.6(3) . . ?
C17B C16B C18B 110.0(3) . . ?
C8B C16B H16B 107.8 . . ?
C17B C16B H16B 107.8 . . ?
C18B C16B H16B 107.8 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C13B C14B 110.0(2) . . ?
C12B C13B C15B 113.7(3) . . ?
C14B C13B C15B 109.2(3) . . ?
C12B C13B H13B 107.9 . . ?
C14B C13B H13B 107.9 . . ?
C15B C13B H13B 107.9 . . ?
C7B C12B C11B 117.7(3) . . ?
C7B C12B C13B 124.3(3) . . ?
C11B C12B C13B 117.9(3) . . ?
C10B C11B C12B 121.5(4) . . ?
C10B C11B H11B 119.2 . . ?
C12B C11B H11B 119.2 . . ?
C9B C10B C11B 119.4(3) . . ?
C9B C10B H10B 120.3 . . ?
C11B C10B H10B 120.3 . . ?
C10B C9B C8B 122.0(3) . . ?
C10B C9B H9B 119.0 . . ?
C8B C9B H9B 119.0 . . ?
C9B C8B C7B 117.8(3) . . ?
C9B C8B C16B 119.9(3) . . ?
C7B C8B C16B 122.3(3) . . ?
C12B C7B C8B 121.7(3) . . ?
C12B C7B N2B 118.1(3) . . ?
C8B C7B N2B 120.2(3) . . ?
N2B C6B C2B 113.1(3) . . ?
N2B C6B H6B 123.4 . . ?
C2B C6B H6B 123.4 . . ?
N1B C5B C4B 107.6(3) . . ?
N1B C5B C25B 124.9(3) . . ?
C4B C5B C25B 127.5(3) . . ?
C3B C4B C5B 108.9(3) . . ?
C3B C4B H4B 125.5 . . ?
C5B C4B H4B 125.5 . . ?
C4B C3B C2B 106.4(3) . . ?
C4B C3B H3B 126.8 . . ?
C2B C3B H3B 126.8 . . ?
C3B C2B N1B 109.2(3) . . ?
C3B C2B C6B 141.4(3) . . ?
N1B C2B C6B 109.3(3) . . ?
N1A B1 C19A 114.0(3) . . ?
N1A B1 C31A 108.6(3) . . ?
C19A B1 C31A 117.2(3) . . ?
N1A B1 N2A 95.3(2) . . ?
C19A B1 N2A 109.6(3) . . ?
C31A B1 N2A 109.7(3) . . ?
N1B B2 C19B 113.3(3) . . ?
N1B B2 C31B 108.8(3) . . ?
C19B B2 C31B 117.8(3) . . ?
N1B B2 N2B 96.1(2) . . ?
C19B B2 N2B 109.6(3) . . ?
C31B B2 N2B 109.0(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
C31A C36A C35A C34A -1.2(5) . . . . ?
C36A C35A C34A C33A 0.2(5) . . . . ?
C35A C34A C33A C32A 1.2(5) . . . . ?
C34A C33A C32A C31A -1.7(5) . . . . ?
C33A C32A C31A C36A 0.7(5) . . . . ?
C33A C32A C31A B1 -174.3(3) . . . . ?
C35A C36A C31A C32A 0.7(5) . . . . ?
C35A C36A C31A B1 176.0(3) . . . . ?
C21A C22A C23A C24A 1.4(5) . . . . ?
C19A C24A C23A C22A 0.2(5) . . . . ?
C23A C22A C21A C20A -1.2(5) . . . . ?
C22A C21A C20A C19A -0.5(5) . . . . ?
C23A C24A C19A C20A -1.8(5) . . . . ?
C23A C24A C19A B1 178.5(3) . . . . ?
C21A C20A C19A C24A 2.0(5) . . . . ?
C21A C20A C19A B1 -178.3(3) . . . . ?
C25A C30A C29A C28A 0.7(6) . . . . ?
C30A C29A C28A C27A 0.8(6) . . . . ?
C29A C28A C27A C26A -0.9(6) . . . . ?
C28A C27A C26A C25A -0.6(6) . . . . ?
C29A C30A C25A C26A -2.1(6) . . . . ?
C29A C30A C25A C5A 177.3(4) . . . . ?
C27A C26A C25A C30A 2.1(6) . . . . ?
C27A C26A C25A C5A -177.4(4) . . . . ?
C17A C16A C12A C7A -134.2(3) . . . . ?
C18A C16A C12A C7A 102.4(4) . . . . ?
C17A C16A C12A C11A 49.5(4) . . . . ?
C18A C16A C12A C11A -73.9(4) . . . . ?
C7A C12A C11A C10A -0.4(5) . . . . ?
C16A C12A C11A C10A 176.2(3) . . . . ?
C12A C11A C10A C9A -2.2(5) . . . . ?
C11A C10A C9A C8A 1.8(5) . . . . ?
C10A C9A C8A C7A 1.1(5) . . . . ?
C10A C9A C8A C13A -175.3(3) . . . . ?
C14A C13A C8A C9A -53.9(4) . . . . ?
C15A C13A C8A C9A 70.2(4) . . . . ?
C14A C13A C8A C7A 129.9(3) . . . . ?
C15A C13A C8A C7A -105.9(4) . . . . ?
C11A C12A C7A C8A 3.4(5) . . . . ?
C16A C12A C7A C8A -173.0(3) . . . . ?
C11A C12A C7A N2A -174.9(3) . . . . ?
C16A C12A C7A N2A 8.8(4) . . . . ?
C9A C8A C7A C12A -3.7(5) . . . . ?
C13A C8A C7A C12A 172.6(3) . . . . ?
C9A C8A C7A N2A 174.5(3) . . . . ?
C13A C8A C7A N2A -9.2(4) . . . . ?
C6A N2A C7A C12A -78.3(4) . . . . ?
B1 N2A C7A C12A 89.4(4) . . . . ?
C6A N2A C7A C8A 103.3(4) . . . . ?
B1 N2A C7A C8A -88.9(4) . . . . ?
C7A N2A C6A C2A 167.4(3) . . . . ?
B1 N2A C6A C2A -2.0(4) . . . . ?
C2A N1A C5A C4A 0.7(4) . . . . ?
B1 N1A C5A C4A 170.3(4) . . . . ?
C2A N1A C5A C25A 179.5(3) . . . . ?
B1 N1A C5A C25A -10.9(7) . . . . ?
C30A C25A C5A N1A 23.7(6) . . . . ?
C26A C25A C5A N1A -156.9(4) . . . . ?
C30A C25A C5A C4A -157.7(4) . . . . ?
C26A C25A C5A C4A 21.7(6) . . . . ?
N1A C5A C4A C3A -0.4(4) . . . . ?
C25A C5A C4A C3A -179.2(3) . . . . ?
C5A C4A C3A C2A -0.1(4) . . . . ?
C4A C3A C2A N1A 0.6(4) . . . . ?
C4A C3A C2A C6A -178.1(5) . . . . ?
C5A N1A C2A C3A -0.8(4) . . . . ?
B1 N1A C2A C3A -173.8(3) . . . . ?
C5A N1A C2A C6A 178.3(3) . . . . ?
B1 N1A C2A C6A 5.3(4) . . . . ?
N2A C6A C2A C3A 176.6(4) . . . . ?
N2A C6A C2A N1A -2.0(4) . . . . ?
C31B C36B C35B C34B -0.4(6) . . . . ?
C36B C35B C34B C33B 1.4(6) . . . . ?
C35B C34B C33B C32B -1.0(6) . . . . ?
C34B C33B C32B C31B -0.4(5) . . . . ?
C35B C36B C31B C32B -0.9(5) . . . . ?
C35B C36B C31B B2 -180.0(3) . . . . ?
C33B C32B C31B C36B 1.3(5) . . . . ?
C33B C32B C31B B2 -179.6(3) . . . . ?
C19B C20B C21B C22B 0.0(5) . . . . ?
C20B C21B C22B C23B -1.3(5) . . . . ?
C21B C22B C23B C24B 0.3(5) . . . . ?
C22B C23B C24B C19B 1.9(5) . . . . ?
C23B C24B C19B C20B -3.1(5) . . . . ?
C23B C24B C19B B2 176.8(3) . . . . ?
C21B C20B C19B C24B 2.2(5) . . . . ?
C21B C20B C19B B2 -177.8(3) . . . . ?
C25B C26B C27B C28B -0.6(6) . . . . ?
C26B C27B C28B C29B -0.1(6) . . . . ?
C27B C28B C29B C30B 0.6(6) . . . . ?
C28B C29B C30B C25B -0.4(6) . . . . ?
C29B C30B C25B C26B -0.2(6) . . . . ?
C29B C30B C25B C5B 179.8(4) . . . . ?
C27B C26B C25B C30B 0.8(5) . . . . ?
C27B C26B C25B C5B -179.3(3) . . . . ?
C14B C13B C12B C7B 106.4(3) . . . . ?
C15B C13B C12B C7B -130.9(3) . . . . ?
C14B C13B C12B C11B -69.9(4) . . . . ?
C15B C13B C12B C11B 52.9(4) . . . . ?
C7B C12B C11B C10B 0.8(4) . . . . ?
C13B C12B C11B C10B 177.3(3) . . . . ?
C12B C11B C10B C9B -2.0(5) . . . . ?
C11B C10B C9B C8B 1.6(5) . . . . ?
C10B C9B C8B C7B 0.1(5) . . . . ?
C10B C9B C8B C16B -176.9(3) . . . . ?
C17B C16B C8B C9B 75.8(4) . . . . ?
C18B C16B C8B C9B -47.9(4) . . . . ?
C17B C16B C8B C7B -101.0(3) . . . . ?
C18B C16B C8B C7B 135.4(3) . . . . ?
C11B C12B C7B C8B 0.9(4) . . . . ?
C13B C12B C7B C8B -175.4(3) . . . . ?
C11B C12B C7B N2B -177.5(2) . . . . ?
C13B C12B C7B N2B 6.2(4) . . . . ?
C9B C8B C7B C12B -1.3(4) . . . . ?
C16B C8B C7B C12B 175.5(3) . . . . ?
C9B C8B C7B N2B 177.1(3) . . . . ?
C16B C8B C7B N2B -6.1(4) . . . . ?
C6B N2B C7B C12B -74.3(4) . . . . ?
B2 N2B C7B C12B 90.9(4) . . . . ?
C6B N2B C7B C8B 107.3(4) . . . . ?
B2 N2B C7B C8B -87.5(4) . . . . ?
C7B N2B C6B C2B 164.9(3) . . . . ?
B2 N2B C6B C2B -2.5(4) . . . . ?
C2B N1B C5B C4B 0.7(4) . . . . ?
B2 N1B C5B C4B 175.2(4) . . . . ?
C2B N1B C5B C25B -179.3(3) . . . . ?
B2 N1B C5B C25B -4.8(6) . . . . ?
C30B C25B C5B N1B 25.2(6) . . . . ?
C26B C25B C5B N1B -154.8(3) . . . . ?
C30B C25B C5B C4B -154.8(4) . . . . ?
C26B C25B C5B C4B 25.2(5) . . . . ?
N1B C5B C4B C3B -0.7(4) . . . . ?
C25B C5B C4B C3B 179.3(3) . . . . ?
C5B C4B C3B C2B 0.4(4) . . . . ?
C4B C3B C2B N1B 0.1(4) . . . . ?
C4B C3B C2B C6B 176.9(4) . . . . ?
C5B N1B C2B C3B -0.5(4) . . . . ?
B2 N1B C2B C3B -176.8(3) . . . . ?
C5B N1B C2B C6B -178.4(3) . . . . ?
B2 N1B C2B C6B 5.3(4) . . . . ?
N2B C6B C2B C3B -178.5(4) . . . . ?
N2B C6B C2B N1B -1.7(4) . . . . ?
C5A N1A B1 C19A 70.7(6) . . . . ?
C2A N1A B1 C19A -120.0(3) . . . . ?
C5A N1A B1 C31A -62.1(5) . . . . ?
C2A N1A B1 C31A 107.2(3) . . . . ?
C5A N1A B1 N2A -175.1(4) . . . . ?
C2A N1A B1 N2A -5.7(3) . . . . ?
C24A C19A B1 N1A 173.7(3) . . . . ?
C20A C19A B1 N1A -6.0(4) . . . . ?
C24A C19A B1 C31A -57.7(4) . . . . ?
C20A C19A B1 C31A 122.6(3) . . . . ?
C24A C19A B1 N2A 68.2(4) . . . . ?
C20A C19A B1 N2A -111.5(3) . . . . ?
C32A C31A B1 N1A 139.2(3) . . . . ?
C36A C31A B1 N1A -35.6(4) . . . . ?
C32A C31A B1 C19A 8.2(5) . . . . ?
C36A C31A B1 C19A -166.7(3) . . . . ?
C32A C31A B1 N2A -117.7(3) . . . . ?
C36A C31A B1 N2A 67.4(4) . . . . ?
C6A N2A B1 N1A 4.6(3) . . . . ?
C7A N2A B1 N1A -164.4(3) . . . . ?
C6A N2A B1 C19A 122.4(3) . . . . ?
C7A N2A B1 C19A -46.5(4) . . . . ?
C6A N2A B1 C31A -107.4(3) . . . . ?
C7A N2A B1 C31A 83.6(4) . . . . ?
C5B N1B B2 C19B 65.2(6) . . . . ?
C2B N1B B2 C19B -120.4(3) . . . . ?
C5B N1B B2 C31B -67.9(5) . . . . ?
C2B N1B B2 C31B 106.5(3) . . . . ?
C5B N1B B2 N2B 179.7(4) . . . . ?
C2B N1B B2 N2B -6.0(3) . . . . ?
C24B C19B B2 N1B 176.8(3) . . . . ?
C20B C19B B2 N1B -3.3(5) . . . . ?
C24B C19B B2 C31B -54.5(4) . . . . ?
C20B C19B B2 C31B 125.4(3) . . . . ?
C24B C19B B2 N2B 70.8(4) . . . . ?
C20B C19B B2 N2B -109.2(3) . . . . ?
C36B C31B B2 N1B 142.5(3) . . . . ?
C32B C31B B2 N1B -36.6(4) . . . . ?
C36B C31B B2 C19B 11.8(5) . . . . ?
C32B C31B B2 C19B -167.3(3) . . . . ?
C36B C31B B2 N2B -113.9(3) . . . . ?
C32B C31B B2 N2B 67.0(4) . . . . ?
C6B N2B B2 N1B 5.1(3) . . . . ?
C7B N2B B2 N1B -161.5(3) . . . . ?
C6B N2B B2 C19B 122.4(3) . . . . ?
C7B N2B B2 C19B -44.2(4) . . . . ?
C6B N2B B2 C31B -107.3(3) . . . . ?
C7B N2B B2 C31B 86.1(4) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 1920231'
loop_
_audit_author_name
_audit_author_address
'Clara S. B. Gomes'
;LAQV REQUIMTE, FCT, Universidade NOVA de Lisboa
Portugal
;
_audit_update_record             
;
2019-06-30 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H41 B N2, 0.5(C6 H14)'
_chemical_formula_sum            'C44 H48 B N2'
_chemical_formula_weight         615.65

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                   11.832(2)
_cell_length_b                   14.352(3)
_cell_length_c                   21.983(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.421(7)
_cell_angle_gamma                90
_cell_volume                     3630.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1108
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      18.55

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23155
_diffrn_reflns_av_unetI/netI     0.2354
_diffrn_reflns_av_R_equivalents  0.1724
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.839
_diffrn_reflns_theta_max         25.729
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6914
_reflns_number_gt                2468
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_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)+(0.0831P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0166(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6914
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2451
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_restrained_S_all      0.826
_refine_ls_shift/su_max          0.003
_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
N1 N 0.6507(3) 0.2866(2) 0.63286(16) 0.0336(9) Uani 1 1 d . . . . .
N2 N 0.6671(3) 0.0698(2) 0.64655(14) 0.0292(8) Uani 1 1 d . . . . .
C2 C 0.5794(3) 0.2183(3) 0.59990(18) 0.0319(10) Uani 1 1 d . . . . .
C3 C 0.4890(4) 0.2638(3) 0.56050(19) 0.0385(11) Uani 1 1 d . . . . .
H3 H 0.425795 0.234939 0.532171 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5058(4) 0.3586(3) 0.5691(2) 0.0417(11) Uani 1 1 d . . . . .
H4 H 0.456578 0.405887 0.547164 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6064(3) 0.3734(3) 0.61520(18) 0.0335(10) Uani 1 1 d . . . . .
C6 C 0.5899(3) 0.1194(3) 0.60800(17) 0.0322(10) Uani 1 1 d . . . . .
H6 H 0.531048 0.084214 0.580862 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7627(3) 0.1203(3) 0.68712(18) 0.0304(10) Uani 1 1 d . . . . .
C8 C 0.7526(3) 0.1439(3) 0.74736(18) 0.0325(10) Uani 1 1 d . . . . .
C9 C 0.8413(4) 0.1967(3) 0.78404(19) 0.0395(11) Uani 1 1 d . . . . .
H9 H 0.835499 0.215421 0.824646 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9375(4) 0.2223(3) 0.7628(2) 0.0429(12) Uani 1 1 d . . . . .
H10 H 0.997724 0.257362 0.788980 0.051 Uiso 1 1 calc R U . . .
C11 C 0.9466(3) 0.1974(3) 0.7037(2) 0.0381(11) Uani 1 1 d . . . . .
H11 H 1.013540 0.215715 0.689824 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8596(4) 0.1457(3) 0.66330(18) 0.0350(11) Uani 1 1 d . . . . .
C13 C 0.6473(3) 0.1184(3) 0.77147(18) 0.0367(11) Uani 1 1 d . . . . .
H13 H 0.608928 0.064035 0.746477 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5589(4) 0.1983(3) 0.7624(2) 0.0507(13) Uani 1 1 d . . . . .
H14A H 0.594682 0.253110 0.785778 0.076 Uiso 1 1 calc R U . . .
H14B H 0.491053 0.179149 0.777813 0.076 Uiso 1 1 calc R U . . .
H14C H 0.534431 0.213796 0.717869 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6795(4) 0.0885(3) 0.84102(18) 0.0479(13) Uani 1 1 d . . . . .
H15A H 0.741128 0.041389 0.847221 0.072 Uiso 1 1 calc R U . . .
H15B H 0.610949 0.062320 0.852598 0.072 Uiso 1 1 calc R U . . .
H15C H 0.706985 0.142858 0.867282 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8719(4) 0.1249(3) 0.59821(18) 0.0381(11) Uani 1 1 d . . . . .
H16 H 0.799464 0.092914 0.575228 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8863(4) 0.2158(3) 0.5625(2) 0.0530(13) Uani 1 1 d . . . . .
H17A H 0.820364 0.257249 0.562168 0.080 Uiso 1 1 calc R U . . .
H17B H 0.888914 0.200507 0.519356 0.080 Uiso 1 1 calc R U . . .
H17C H 0.958629 0.246943 0.583279 0.080 Uiso 1 1 calc R U . . .
C18 C 0.9757(4) 0.0596(3) 0.5984(2) 0.0560(14) Uani 1 1 d . . . . .
H18A H 1.047747 0.089474 0.620984 0.084 Uiso 1 1 calc R U . . .
H18B H 0.980415 0.047000 0.555230 0.084 Uiso 1 1 calc R U . . .
H18C H 0.964868 0.000873 0.619065 0.084 Uiso 1 1 calc R U . . .
C25 C 0.6622(3) 0.4577(3) 0.64402(19) 0.0347(10) Uani 1 1 d . . . . .
C30 C 0.6172(4) 0.5447(3) 0.6231(2) 0.0464(12) Uani 1 1 d . . . . .
H20 H 0.550463 0.548436 0.589430 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6684(4) 0.6258(3) 0.6505(2) 0.0512(13) Uani 1 1 d . . . . .
H21 H 0.637302 0.684429 0.634953 0.061 Uiso 1 1 calc R U . . .
C28 C 0.7626(4) 0.6223(3) 0.6995(2) 0.0542(13) Uani 1 1 d . . . . .
H22 H 0.795666 0.678053 0.719204 0.065 Uiso 1 1 calc R U . . .
C27 C 0.8095(4) 0.5371(3) 0.7202(2) 0.0562(14) Uani 1 1 d . . . . .
H23 H 0.877212 0.534488 0.753300 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7599(4) 0.4555(3) 0.6935(2) 0.0486(13) Uani 1 1 d . . . . .
H24 H 0.792638 0.397316 0.709071 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7189(3) -0.0823(3) 0.71841(18) 0.0292(10) Uani 1 1 d . . . . .
C20 C 0.6571(3) -0.1308(3) 0.75512(18) 0.0338(10) Uani 1 1 d . . . . .
H26 H 0.576721 -0.142544 0.738896 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7098(4) -0.1625(3) 0.81503(19) 0.0423(12) Uani 1 1 d . . . . .
H27 H 0.665022 -0.195132 0.838822 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8256(4) -0.1470(3) 0.83978(19) 0.0425(12) Uani 1 1 d . . . . .
H28 H 0.861364 -0.168254 0.880626 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8894(4) -0.0999(3) 0.80440(19) 0.0400(12) Uani 1 1 d . . . . .
H29 H 0.969683 -0.088544 0.821111 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8376(4) -0.0690(3) 0.74485(18) 0.0348(11) Uani 1 1 d . . . . .
H30 H 0.883790 -0.037868 0.721150 0.042 Uiso 1 1 calc R U . . .
C31 C 0.5190(3) -0.0726(3) 0.62898(18) 0.0313(10) Uani 1 1 d . . . . .
C32 C 0.4785(4) -0.1450(3) 0.58617(18) 0.0400(11) Uani 1 1 d . . . . .
H32 H 0.531676 -0.175157 0.566244 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3634(4) -0.1735(3) 0.5723(2) 0.0466(13) Uani 1 1 d . . . . .
H33 H 0.339464 -0.222374 0.542925 0.056 Uiso 1 1 calc R U . . .
C34 C 0.2833(4) -0.1327(4) 0.6000(2) 0.0512(13) Uani 1 1 d . . . . .
H34 H 0.204449 -0.152298 0.590113 0.061 Uiso 1 1 calc R U . . .
C35 C 0.3212(4) -0.0615(3) 0.6432(2) 0.0477(12) Uani 1 1 d . . . . .
H35 H 0.267879 -0.032510 0.663612 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4347(3) -0.0332(3) 0.65637(19) 0.0393(11) Uani 1 1 d . . . . .
H36 H 0.457541 0.015796 0.685691 0.047 Uiso 1 1 calc R U . . .
C37 C 0.7232(3) -0.0878(3) 0.59612(17) 0.0301(10) Uani 1 1 d . . . . .
C38 C 0.7008(3) -0.0569(3) 0.53408(18) 0.0363(11) Uani 1 1 d . . . . .
H38 H 0.648212 -0.006590 0.522113 0.044 Uiso 1 1 calc R U . . .
C39 C 0.7517(4) -0.0961(3) 0.4891(2) 0.0432(12) Uani 1 1 d . . . . .
H39 H 0.735663 -0.071495 0.447846 0.052 Uiso 1 1 calc R U . . .
C40 C 0.8265(4) -0.1717(3) 0.5051(2) 0.0478(12) Uani 1 1 d . . . . .
H40 H 0.860750 -0.200065 0.474716 0.057 Uiso 1 1 calc R U . . .
C41 C 0.8499(4) -0.2043(3) 0.5647(2) 0.0493(13) Uani 1 1 d . . . . .
H41 H 0.901265 -0.255468 0.576211 0.059 Uiso 1 1 calc R U . . .
C42 C 0.7991(3) -0.1632(3) 0.6088(2) 0.0385(11) Uani 1 1 d . . . . .
H42 H 0.817179 -0.187845 0.650004 0.046 Uiso 1 1 calc R U . . .
C43 C 0.9867(6) 0.5346(5) 0.5243(3) 0.102(2) Uani 1 1 d . . . . .
H43A H 1.054337 0.538796 0.560450 0.123 Uiso 1 1 calc R U . . .
H43B H 0.971852 0.597285 0.505381 0.123 Uiso 1 1 calc R U . . .
C44 C 0.8804(6) 0.5012(6) 0.5461(3) 0.116(3) Uani 1 1 d . . . . .
H44A H 0.894305 0.436465 0.561626 0.139 Uiso 1 1 calc R U . . .
H44B H 0.871120 0.540479 0.581645 0.139 Uiso 1 1 calc R U . . .
C45 C 0.7777(6) 0.5035(8) 0.5002(3) 0.179(5) Uani 1 1 d . . . . .
H45A H 0.748390 0.567620 0.495101 0.269 Uiso 1 1 calc R U . . .
H45B H 0.719942 0.463346 0.512607 0.269 Uiso 1 1 calc R U . . .
H45C H 0.792263 0.481348 0.460584 0.269 Uiso 1 1 calc R U . . .
B1 B 0.6576(4) -0.0467(3) 0.6475(2) 0.0311(12) Uani 1 1 d . . . . .
H1 H 0.713(3) 0.277(2) 0.6653(16) 0.029(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.372(5) . ?
N1 C2 1.383(5) . ?
N1 H1 0.91(3) . ?
N2 C6 1.304(4) . ?
N2 C7 1.461(4) . ?
N2 B1 1.676(5) . ?
C2 C3 1.375(5) . ?
C2 C6 1.432(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C25 1.452(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(5) . ?
C7 C12 1.414(5) . ?
C8 C9 1.390(5) . ?
C8 C13 1.508(5) . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(5) . ?
C11 H11 0.9500 . ?
C12 C16 1.501(5) . ?
C13 C14 1.534(5) . ?
C13 C15 1.548(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.544(6) . ?
C16 C17 1.553(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 C30 1.392(5) . ?
C25 C26 1.393(5) . ?
C30 C29 1.383(6) . ?
C30 H20 0.9500 . ?
C29 C28 1.359(6) . ?
C29 H21 0.9500 . ?
C28 C27 1.376(6) . ?
C28 H22 0.9500 . ?
C27 C26 1.378(6) . ?
C27 H23 0.9500 . ?
C26 H24 0.9500 . ?
C19 C20 1.395(5) . ?
C19 C24 1.402(5) . ?
C19 B1 1.640(6) . ?
C20 C21 1.396(5) . ?
C20 H26 0.9500 . ?
C21 C22 1.370(5) . ?
C21 H27 0.9500 . ?
C22 C23 1.380(6) . ?
C22 H28 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H29 0.9500 . ?
C24 H30 0.9500 . ?
C31 C36 1.398(5) . ?
C31 C32 1.409(5) . ?
C31 B1 1.638(6) . ?
C32 C33 1.387(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.392(5) . ?
C37 C38 1.400(5) . ?
C37 B1 1.623(6) . ?
C38 C39 1.390(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.358(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.524(8) . ?
C43 C43 1.543(11) 3_766 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.388(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C5 N1 C2 110.4(3) . . ?
C5 N1 H1 123(2) . . ?
C2 N1 H1 126(2) . . ?
C6 N2 C7 116.9(3) . . ?
C6 N2 B1 121.0(3) . . ?
C7 N2 B1 122.1(3) . . ?
C3 C2 N1 106.5(3) . . ?
C3 C2 C6 125.5(4) . . ?
N1 C2 C6 127.8(4) . . ?
C2 C3 C4 108.4(4) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
C3 C4 C5 108.8(4) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
N1 C5 C4 105.9(3) . . ?
N1 C5 C25 121.9(3) . . ?
C4 C5 C25 132.2(4) . . ?
N2 C6 C2 130.5(4) . . ?
N2 C6 H6 114.7 . . ?
C2 C6 H6 114.7 . . ?
C8 C7 C12 122.9(4) . . ?
C8 C7 N2 118.3(4) . . ?
C12 C7 N2 118.8(3) . . ?
C9 C8 C7 117.5(4) . . ?
C9 C8 C13 120.2(4) . . ?
C7 C8 C13 122.2(4) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 116.1(4) . . ?
C11 C12 C16 119.3(4) . . ?
C7 C12 C16 124.6(4) . . ?
C8 C13 C14 111.5(4) . . ?
C8 C13 C15 112.3(3) . . ?
C14 C13 C15 109.9(3) . . ?
C8 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 111.8(3) . . ?
C12 C16 C17 111.2(3) . . ?
C18 C16 C17 109.3(4) . . ?
C12 C16 H16 108.1 . . ?
C18 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 C25 C26 117.6(4) . . ?
C30 C25 C5 120.2(4) . . ?
C26 C25 C5 122.2(4) . . ?
C29 C30 C25 121.0(4) . . ?
C29 C30 H20 119.5 . . ?
C25 C30 H20 119.5 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 H21 119.7 . . ?
C30 C29 H21 119.7 . . ?
C29 C28 C27 119.2(4) . . ?
C29 C28 H22 120.4 . . ?
C27 C28 H22 120.4 . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H23 119.5 . . ?
C26 C27 H23 119.5 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H24 119.8 . . ?
C25 C26 H24 119.8 . . ?
C20 C19 C24 115.9(4) . . ?
C20 C19 B1 122.0(3) . . ?
C24 C19 B1 122.1(4) . . ?
C19 C20 C21 121.9(4) . . ?
C19 C20 H26 119.0 . . ?
C21 C20 H26 119.0 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H27 119.7 . . ?
C20 C21 H27 119.7 . . ?
C21 C22 C23 118.9(4) . . ?
C21 C22 H28 120.6 . . ?
C23 C22 H28 120.6 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H29 119.7 . . ?
C24 C23 H29 119.7 . . ?
C23 C24 C19 122.0(4) . . ?
C23 C24 H30 119.0 . . ?
C19 C24 H30 119.0 . . ?
C36 C31 C32 114.8(4) . . ?
C36 C31 B1 125.1(4) . . ?
C32 C31 B1 119.9(4) . . ?
C33 C32 C31 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 118.0(4) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 123.6(4) . . ?
C35 C36 H36 118.2 . . ?
C31 C36 H36 118.2 . . ?
C42 C37 C38 114.1(4) . . ?
C42 C37 B1 122.3(4) . . ?
C38 C37 B1 123.4(4) . . ?
C39 C38 C37 123.4(4) . . ?
C39 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C38 C39 C40 119.3(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 119.2(4) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 123.8(4) . . ?
C41 C42 H42 118.1 . . ?
C37 C42 H42 118.1 . . ?
C44 C43 C43 109.4(8) . 3_766 ?
C44 C43 H43A 109.8 . . ?
C43 C43 H43A 109.8 3_766 . ?
C44 C43 H43B 109.8 . . ?
C43 C43 H43B 109.8 3_766 . ?
H43A C43 H43B 108.3 . . ?
C45 C44 C43 114.3(6) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 B1 C31 110.9(3) . . ?
C37 B1 C19 111.8(3) . . ?
C31 B1 C19 111.3(3) . . ?
C37 B1 N2 108.0(3) . . ?
C31 B1 N2 106.8(3) . . ?
C19 B1 N2 107.9(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
C5 N1 C2 C3 0.4(5) . . . . ?
C5 N1 C2 C6 -174.6(4) . . . . ?
N1 C2 C3 C4 0.5(5) . . . . ?
C6 C2 C3 C4 175.6(4) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C2 N1 C5 C4 -1.1(4) . . . . ?
C2 N1 C5 C25 177.9(4) . . . . ?
C3 C4 C5 N1 1.4(5) . . . . ?
C3 C4 C5 C25 -177.5(4) . . . . ?
C7 N2 C6 C2 -3.0(6) . . . . ?
B1 N2 C6 C2 178.6(4) . . . . ?
C3 C2 C6 N2 -175.0(4) . . . . ?
N1 C2 C6 N2 -0.8(7) . . . . ?
C6 N2 C7 C8 94.9(4) . . . . ?
B1 N2 C7 C8 -86.8(4) . . . . ?
C6 N2 C7 C12 -83.1(4) . . . . ?
B1 N2 C7 C12 95.3(4) . . . . ?
C12 C7 C8 C9 1.5(6) . . . . ?
N2 C7 C8 C9 -176.3(3) . . . . ?
C12 C7 C8 C13 178.4(4) . . . . ?
N2 C7 C8 C13 0.5(5) . . . . ?
C7 C8 C9 C10 -2.0(6) . . . . ?
C13 C8 C9 C10 -178.9(4) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C11 C12 C7 -0.4(6) . . . . ?
C10 C11 C12 C16 176.9(4) . . . . ?
C8 C7 C12 C11 -0.4(6) . . . . ?
N2 C7 C12 C11 177.5(3) . . . . ?
C8 C7 C12 C16 -177.6(4) . . . . ?
N2 C7 C12 C16 0.3(6) . . . . ?
C9 C8 C13 C14 81.7(4) . . . . ?
C7 C8 C13 C14 -95.1(4) . . . . ?
C9 C8 C13 C15 -42.1(5) . . . . ?
C7 C8 C13 C15 141.1(4) . . . . ?
C11 C12 C16 C18 66.1(5) . . . . ?
C7 C12 C16 C18 -116.8(4) . . . . ?
C11 C12 C16 C17 -56.4(5) . . . . ?
C7 C12 C16 C17 120.7(4) . . . . ?
N1 C5 C25 C30 177.4(4) . . . . ?
C4 C5 C25 C30 -3.9(7) . . . . ?
N1 C5 C25 C26 -3.7(6) . . . . ?
C4 C5 C25 C26 175.1(4) . . . . ?
C26 C25 C30 C29 0.2(6) . . . . ?
C5 C25 C30 C29 179.2(4) . . . . ?
C25 C30 C29 C28 -1.3(7) . . . . ?
C30 C29 C28 C27 2.4(7) . . . . ?
C29 C28 C27 C26 -2.5(7) . . . . ?
C28 C27 C26 C25 1.4(7) . . . . ?
C30 C25 C26 C27 -0.2(6) . . . . ?
C5 C25 C26 C27 -179.2(4) . . . . ?
C24 C19 C20 C21 1.2(6) . . . . ?
B1 C19 C20 C21 178.8(4) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C19 1.2(6) . . . . ?
C20 C19 C24 C23 -1.7(6) . . . . ?
B1 C19 C24 C23 -179.3(4) . . . . ?
C36 C31 C32 C33 0.7(6) . . . . ?
B1 C31 C32 C33 175.5(4) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C33 C34 C35 C36 0.9(6) . . . . ?
C34 C35 C36 C31 -0.6(6) . . . . ?
C32 C31 C36 C35 -0.2(6) . . . . ?
B1 C31 C36 C35 -174.8(4) . . . . ?
C42 C37 C38 C39 -1.5(6) . . . . ?
B1 C37 C38 C39 -175.9(4) . . . . ?
C37 C38 C39 C40 1.9(6) . . . . ?
C38 C39 C40 C41 -1.3(7) . . . . ?
C39 C40 C41 C42 0.5(7) . . . . ?
C40 C41 C42 C37 -0.2(7) . . . . ?
C38 C37 C42 C41 0.6(6) . . . . ?
B1 C37 C42 C41 175.1(4) . . . . ?
C43 C43 C44 C45 -66.8(10) 3_766 . . . ?
C42 C37 B1 C31 -108.1(4) . . . . ?
C38 C37 B1 C31 65.8(5) . . . . ?
C42 C37 B1 C19 16.7(5) . . . . ?
C38 C37 B1 C19 -169.4(3) . . . . ?
C42 C37 B1 N2 135.2(4) . . . . ?
C38 C37 B1 N2 -50.9(5) . . . . ?
C36 C31 B1 C37 -167.2(4) . . . . ?
C32 C31 B1 C37 18.5(5) . . . . ?
C36 C31 B1 C19 67.7(5) . . . . ?
C32 C31 B1 C19 -106.6(4) . . . . ?
C36 C31 B1 N2 -49.7(5) . . . . ?
C32 C31 B1 N2 136.0(3) . . . . ?
C20 C19 B1 C37 -122.7(4) . . . . ?
C24 C19 B1 C37 54.8(5) . . . . ?
C20 C19 B1 C31 2.0(5) . . . . ?
C24 C19 B1 C31 179.5(3) . . . . ?
C20 C19 B1 N2 118.7(4) . . . . ?
C24 C19 B1 N2 -63.8(4) . . . . ?
C6 N2 B1 C37 87.4(4) . . . . ?
C7 N2 B1 C37 -90.9(4) . . . . ?
C6 N2 B1 C31 -32.0(5) . . . . ?
C7 N2 B1 C31 149.7(3) . . . . ?
C6 N2 B1 C19 -151.7(3) . . . . ?
C7 N2 B1 C19 30.1(5) . . . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.058






# start Validation Reply Form
_vrf_PLAT026_8b                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check 
RESPONSE: Due to the weak diffracting power, low resolution and poor quality 
of the crystal of 8b, the ratio between observed and unique reflections is low
(36%). Nevertheless, the structure refined to a good convergence (R = 7.8%).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1920232'
loop_
_audit_author_name
_audit_author_address
'Clara S. B. Gomes'
;LAQV REQUIMTE, FCT, Universidade NOVA de Lisboa
Portugal
;
_audit_update_record             
;
2019-06-30 deposited with the CCDC.	2019-08-12 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         'C37 H27 B N2'
_chemical_formula_sum            'C37 H27 B N2'
_chemical_formula_weight         510.41

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/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                   12.435(3)
_cell_length_b                   15.353(4)
_cell_length_c                   13.984(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.186(9)
_cell_angle_gamma                90
_cell_volume                     2669.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1667
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      18.78

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21817
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.653
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5055
_reflns_number_gt                2091
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_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)+(0.1721P)²] 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     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5055
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2165
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.3322
_refine_ls_wR_factor_gt          0.2728
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
N2 N 0.2567(3) 0.1685(3) 0.0809(3) 0.0706(12) Uani 1 1 d . . . . .
N1 N 0.3495(3) 0.2265(3) 0.2143(4) 0.0766(14) Uani 1 1 d . . . . .
C16 C 0.5053(4) -0.0858(4) 0.1583(4) 0.0776(16) Uani 1 1 d . . . . .
H16 H 0.552326 -0.133919 0.150169 0.093 Uiso 1 1 calc R U . . .
C12 C 0.1669(4) 0.0356(4) 0.0351(4) 0.0763(16) Uani 1 1 d . . . . .
H12 H 0.163331 0.019452 0.100524 0.092 Uiso 1 1 calc R U . . .
C19 C 0.1817(4) 0.1309(4) 0.2531(5) 0.0816(18) Uani 1 1 d . . . . .
C13 C 0.3673(3) 0.0561(3) 0.1830(4) 0.0644(14) Uani 1 1 d . . . . .
C18 C 0.3436(4) -0.0250(4) 0.2197(3) 0.0698(14) Uani 1 1 d . . . . .
H18 H 0.279035 -0.032451 0.253892 0.084 Uiso 1 1 calc R U . . .
C15 C 0.5306(4) -0.0068(4) 0.1206(4) 0.0757(15) Uani 1 1 d . . . . .
H15 H 0.594359 0.000162 0.085114 0.091 Uiso 1 1 calc R U . . .
C5 C 0.4018(4) 0.2637(5) 0.2886(5) 0.087(2) Uani 1 1 d . . . . .
C25 C 0.4273(4) 0.2189(4) 0.3794(5) 0.095(2) Uani 1 1 d . . . . .
C7 C 0.2126(3) 0.1140(4) 0.0088(4) 0.0703(15) Uani 1 1 d . . . . .
C14 C 0.4627(4) 0.0631(3) 0.1342(4) 0.0772(16) Uani 1 1 d . . . . .
H14 H 0.482348 0.118255 0.109152 0.093 Uiso 1 1 calc R U . . .
C17 C 0.4116(4) -0.0962(4) 0.2082(4) 0.0801(15) Uani 1 1 d . . . . .
H17 H 0.393623 -0.151241 0.234398 0.096 Uiso 1 1 calc R U . . .
C27 C 0.5937(4) 0.1546(4) 0.3159(5) 0.095(2) Uani 1 1 d . . . . .
H27 H 0.580420 0.182813 0.256378 0.114 Uiso 1 1 calc R U . . .
C11 C 0.1263(4) -0.0191(4) -0.0366(5) 0.0866(19) Uani 1 1 d . . . . .
H11 H 0.094214 -0.072970 -0.019908 0.104 Uiso 1 1 calc R U . . .
C26 C 0.5221(4) 0.1656(4) 0.3915(5) 0.097(2) Uani 1 1 d . . . . .
C2 C 0.3403(4) 0.2874(4) 0.1407(5) 0.0857(18) Uani 1 1 d . . . . .
C6 C 0.2874(4) 0.2491(4) 0.0654(4) 0.0767(16) Uani 1 1 d . . . . .
H6 H 0.273785 0.278275 0.006480 0.092 Uiso 1 1 calc R U . . .
C24 C 0.0818(4) 0.1654(3) 0.2227(5) 0.091(2) Uani 1 1 d . . . . .
H24 H 0.073831 0.189580 0.160391 0.109 Uiso 1 1 calc R U . . .
C8 C 0.2176(4) 0.1353(4) -0.0867(5) 0.0873(17) Uani 1 1 d . . . . .
H8 H 0.250048 0.188669 -0.104795 0.105 Uiso 1 1 calc R U . . .
C4 C 0.4267(5) 0.3500(5) 0.2622(6) 0.115(3) Uani 1 1 d . . . . .
H4 H 0.462826 0.391624 0.301565 0.138 Uiso 1 1 calc R U . . .
C10 C 0.1323(5) 0.0043(5) -0.1314(5) 0.093(2) Uani 1 1 d . . . . .
H10 H 0.105307 -0.033614 -0.179864 0.112 Uiso 1 1 calc R U . . .
C20 C 0.1868(4) 0.0981(4) 0.3455(5) 0.099(2) Uani 1 1 d . . . . .
H20 H 0.253205 0.074938 0.368735 0.119 Uiso 1 1 calc R U . . .
C23 C -0.0067(5) 0.1643(5) 0.2844(7) 0.123(3) Uani 1 1 d . . . . .
H23 H -0.074050 0.186874 0.262854 0.148 Uiso 1 1 calc R U . . .
C9 C 0.1769(4) 0.0816(6) -0.1551(5) 0.108(2) Uani 1 1 d . . . . .
H9 H 0.179683 0.098297 -0.220457 0.130 Uiso 1 1 calc R U . . .
C28 C 0.6845(5) 0.1019(5) 0.3288(7) 0.117(3) Uani 1 1 d . . . . .
H28 H 0.732772 0.094902 0.277602 0.140 Uiso 1 1 calc R U . . .
C22 C 0.0036(6) 0.1305(7) 0.3762(7) 0.148(4) Uani 1 1 d . . . . .
H22 H -0.055843 0.130665 0.417814 0.178 Uiso 1 1 calc R U . . .
C3 C 0.3905(5) 0.3635(4) 0.1713(6) 0.112(3) Uani 1 1 d . . . . .
H3 H 0.397989 0.415480 0.135183 0.134 Uiso 1 1 calc R U . . .
C29 C 0.7053(6) 0.0598(7) 0.4144(8) 0.154(4) Uani 1 1 d . . . . .
H29 H 0.767116 0.023795 0.421513 0.185 Uiso 1 1 calc R U . . .
B1 B 0.2886(4) 0.1379(4) 0.1892(5) 0.0707(18) Uani 1 1 d . . . . .
C37 C 0.2645(4) 0.2791(5) 0.4521(5) 0.126(3) Uani 1 1 d . . . . .
H37 H 0.248387 0.311530 0.395684 0.151 Uiso 1 1 calc R U . . .
C21 C 0.0995(5) 0.0975(6) 0.4055(5) 0.133(3) Uani 1 1 d . . . . .
H21 H 0.107093 0.073569 0.467957 0.160 Uiso 1 1 calc R U . . .
C38 C 0.3589(5) 0.2276(5) 0.4590(5) 0.120(3) Uani 1 1 d . . . . .
C33 C 0.3831(6) 0.1795(8) 0.5448(6) 0.165(4) Uani 1 1 d . . . . .
C31 C 0.5450(5) 0.1221(6) 0.4796(6) 0.135(3) Uani 1 1 d . . . . .
C36 C 0.1961(7) 0.2814(8) 0.5290(8) 0.193(6) Uani 1 1 d . . . . .
H36 H 0.132389 0.315436 0.524558 0.231 Uiso 1 1 calc R U . . .
C30 C 0.6393(6) 0.0697(7) 0.4866(6) 0.163(4) Uani 1 1 d . . . . .
H30 H 0.655352 0.040701 0.545170 0.195 Uiso 1 1 calc R U . . .
C35 C 0.2185(11) 0.2352(12) 0.6123(8) 0.250(8) Uani 1 1 d . . . . .
H35 H 0.170124 0.238156 0.663891 0.301 Uiso 1 1 calc R U . . .
C32 C 0.4761(7) 0.1324(8) 0.5537(5) 0.180(5) Uani 1 1 d . . . . .
H32 H 0.493423 0.105866 0.613486 0.216 Uiso 1 1 calc R U . . .
C34 C 0.3098(9) 0.1854(11) 0.6209(6) 0.247(8) Uani 1 1 d . . . . .
H34 H 0.324018 0.154338 0.678568 0.297 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
N2 C6 1.314(6) . ?
N2 C7 1.412(6) . ?
N2 B1 1.627(8) . ?
N1 C5 1.342(6) . ?
N1 C2 1.394(7) . ?
N1 B1 1.593(7) . ?
C16 C15 1.362(7) . ?
C16 C17 1.380(7) . ?
C16 H16 0.9500 . ?
C12 C7 1.384(8) . ?
C12 C11 1.395(7) . ?
C12 H12 0.9500 . ?
C19 C20 1.387(8) . ?
C19 C24 1.408(8) . ?
C19 B1 1.622(7) . ?
C13 C18 1.381(7) . ?
C13 C14 1.386(6) . ?
C13 B1 1.594(8) . ?
C18 C17 1.393(7) . ?
C18 H18 0.9500 . ?
C15 C14 1.381(7) . ?
C15 H15 0.9500 . ?
C5 C4 1.412(9) . ?
C5 C25 1.473(9) . ?
C25 C38 1.420(8) . ?
C25 C26 1.442(9) . ?
C7 C8 1.377(8) . ?
C14 H14 0.9500 . ?
C17 H17 0.9500 . ?
C27 C28 1.397(9) . ?
C27 C26 1.406(7) . ?
C27 H27 0.9500 . ?
C11 C10 1.376(8) . ?
C11 H11 0.9500 . ?
C26 C31 1.426(10) . ?
C2 C6 1.364(7) . ?
C2 C3 1.387(8) . ?
C6 H6 0.9500 . ?
C24 C23 1.412(8) . ?
C24 H24 0.9500 . ?
C8 C9 1.354(8) . ?
C8 H8 0.9500 . ?
C4 C3 1.357(10) . ?
C4 H4 0.9500 . ?
C10 C9 1.354(9) . ?
C10 H10 0.9500 . ?
C20 C21 1.386(7) . ?
C20 H20 0.9500 . ?
C23 C22 1.388(12) . ?
C23 H23 0.9500 . ?
C9 H9 0.9500 . ?
C28 C29 1.380(11) . ?
C28 H28 0.9500 . ?
C22 C21 1.352(12) . ?
C22 H22 0.9500 . ?
C3 H3 0.9500 . ?
C29 C30 1.323(10) . ?
C29 H29 0.9500 . ?
C37 C36 1.385(10) . ?
C37 C38 1.417(10) . ?
C37 H37 0.9500 . ?
C21 H21 0.9500 . ?
C38 C33 1.435(12) . ?
C33 C32 1.368(12) . ?
C33 C34 1.419(11) . ?
C31 C32 1.367(10) . ?
C31 C30 1.424(11) . ?
C36 C35 1.387(18) . ?
C36 H36 0.9500 . ?
C30 H30 0.9500 . ?
C35 C34 1.372(17) . ?
C35 H35 0.9500 . ?
C32 H32 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N2 C7 123.3(5) . . ?
C6 N2 B1 111.1(4) . . ?
C7 N2 B1 125.3(4) . . ?
C5 N1 C2 108.5(5) . . ?
C5 N1 B1 139.0(6) . . ?
C2 N1 B1 112.3(5) . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C7 C12 C11 118.5(6) . . ?
C7 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C20 C19 C24 116.2(5) . . ?
C20 C19 B1 121.0(5) . . ?
C24 C19 B1 122.5(6) . . ?
C18 C13 C14 116.4(4) . . ?
C18 C13 B1 123.6(4) . . ?
C14 C13 B1 119.9(5) . . ?
C13 C18 C17 122.0(5) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N1 C5 C4 107.6(7) . . ?
N1 C5 C25 124.1(6) . . ?
C4 C5 C25 128.3(6) . . ?
C38 C25 C26 117.6(8) . . ?
C38 C25 C5 120.6(6) . . ?
C26 C25 C5 121.7(5) . . ?
C8 C7 C12 119.4(5) . . ?
C8 C7 N2 121.8(6) . . ?
C12 C7 N2 118.7(5) . . ?
C15 C14 C13 122.7(5) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C28 C27 C26 119.7(7) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C27 C26 C31 118.4(6) . . ?
C27 C26 C25 120.6(7) . . ?
C31 C26 C25 121.0(6) . . ?
C6 C2 C3 143.9(8) . . ?
C6 C2 N1 108.2(5) . . ?
C3 C2 N1 107.9(7) . . ?
N2 C6 C2 114.6(6) . . ?
N2 C6 H6 122.7 . . ?
C2 C6 H6 122.7 . . ?
C19 C24 C23 120.2(7) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C3 C4 C5 108.6(6) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
C9 C10 C11 119.7(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C21 C20 C19 123.0(6) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C29 C28 C27 121.3(7) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C21 C22 C23 119.0(7) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C4 C3 C2 107.4(7) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C30 C29 C28 120.0(9) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
N1 B1 C13 113.3(4) . . ?
N1 B1 C19 109.1(3) . . ?
C13 B1 C19 119.3(5) . . ?
N1 B1 N2 93.7(4) . . ?
C13 B1 N2 108.4(4) . . ?
C19 B1 N2 110.2(4) . . ?
C36 C37 C38 118.8(9) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C22 C21 C20 120.7(8) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C37 C38 C25 120.5(8) . . ?
C37 C38 C33 120.2(7) . . ?
C25 C38 C33 119.2(7) . . ?
C32 C33 C34 121.3(11) . . ?
C32 C33 C38 120.7(7) . . ?
C34 C33 C38 117.9(10) . . ?
C32 C31 C30 122.8(10) . . ?
C32 C31 C26 119.0(8) . . ?
C30 C31 C26 118.2(7) . . ?
C37 C36 C35 121.6(10) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C29 C30 C31 122.4(10) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C34 C35 C36 120.7(10) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C32 C33 122.2(9) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C35 C34 C33 120.8(13) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?

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
C14 C13 C18 C17 -0.3(7) . . . . ?
B1 C13 C18 C17 176.3(5) . . . . ?
C17 C16 C15 C14 1.2(8) . . . . ?
C2 N1 C5 C4 0.0(5) . . . . ?
B1 N1 C5 C4 -174.1(5) . . . . ?
C2 N1 C5 C25 -179.5(4) . . . . ?
B1 N1 C5 C25 6.4(8) . . . . ?
N1 C5 C25 C38 -95.8(6) . . . . ?
C4 C5 C25 C38 84.8(6) . . . . ?
N1 C5 C25 C26 84.8(6) . . . . ?
C4 C5 C25 C26 -94.6(7) . . . . ?
C11 C12 C7 C8 -0.6(6) . . . . ?
C11 C12 C7 N2 -178.2(4) . . . . ?
C6 N2 C7 C8 12.8(6) . . . . ?
B1 N2 C7 C8 -160.0(4) . . . . ?
C6 N2 C7 C12 -169.6(4) . . . . ?
B1 N2 C7 C12 17.6(6) . . . . ?
C16 C15 C14 C13 -1.8(8) . . . . ?
C18 C13 C14 C15 1.3(7) . . . . ?
B1 C13 C14 C15 -175.3(5) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C13 C18 C17 C16 -0.3(7) . . . . ?
C7 C12 C11 C10 0.4(7) . . . . ?
C28 C27 C26 C31 0.0(7) . . . . ?
C28 C27 C26 C25 -179.3(5) . . . . ?
C38 C25 C26 C27 -179.6(4) . . . . ?
C5 C25 C26 C27 -0.2(7) . . . . ?
C38 C25 C26 C31 1.2(8) . . . . ?
C5 C25 C26 C31 -179.5(5) . . . . ?
C5 N1 C2 C6 179.8(4) . . . . ?
B1 N1 C2 C6 -4.4(5) . . . . ?
C5 N1 C2 C3 1.0(5) . . . . ?
B1 N1 C2 C3 176.8(4) . . . . ?
C7 N2 C6 C2 -172.1(4) . . . . ?
B1 N2 C6 C2 1.6(5) . . . . ?
C3 C2 C6 N2 179.8(7) . . . . ?
N1 C2 C6 N2 1.7(6) . . . . ?
C20 C19 C24 C23 -0.9(7) . . . . ?
B1 C19 C24 C23 -174.5(4) . . . . ?
C12 C7 C8 C9 1.1(7) . . . . ?
N2 C7 C8 C9 178.6(4) . . . . ?
N1 C5 C4 C3 -1.0(6) . . . . ?
C25 C5 C4 C3 178.5(5) . . . . ?
C12 C11 C10 C9 -0.8(8) . . . . ?
C24 C19 C20 C21 0.8(8) . . . . ?
B1 C19 C20 C21 174.5(5) . . . . ?
C19 C24 C23 C22 1.0(9) . . . . ?
C7 C8 C9 C10 -1.5(8) . . . . ?
C11 C10 C9 C8 1.3(8) . . . . ?
C26 C27 C28 C29 0.3(9) . . . . ?
C24 C23 C22 C21 -0.9(11) . . . . ?
C5 C4 C3 C2 1.6(7) . . . . ?
C6 C2 C3 C4 -179.7(7) . . . . ?
N1 C2 C3 C4 -1.6(6) . . . . ?
C27 C28 C29 C30 -0.7(12) . . . . ?
C5 N1 B1 C13 -69.6(7) . . . . ?
C2 N1 B1 C13 116.5(5) . . . . ?
C5 N1 B1 C19 65.7(7) . . . . ?
C2 N1 B1 C19 -108.1(5) . . . . ?
C5 N1 B1 N2 178.6(5) . . . . ?
C2 N1 B1 N2 4.7(4) . . . . ?
C18 C13 B1 N1 138.5(5) . . . . ?
C14 C13 B1 N1 -45.1(7) . . . . ?
C18 C13 B1 C19 8.1(7) . . . . ?
C14 C13 B1 C19 -175.5(4) . . . . ?
C18 C13 B1 N2 -118.9(5) . . . . ?
C14 C13 B1 N2 57.4(5) . . . . ?
C20 C19 B1 N1 -84.6(6) . . . . ?
C24 C19 B1 N1 88.7(6) . . . . ?
C20 C19 B1 C13 47.7(6) . . . . ?
C24 C19 B1 C13 -139.0(5) . . . . ?
C20 C19 B1 N2 173.9(4) . . . . ?
C24 C19 B1 N2 -12.8(6) . . . . ?
C6 N2 B1 N1 -3.7(4) . . . . ?
C7 N2 B1 N1 169.9(3) . . . . ?
C6 N2 B1 C13 -119.7(4) . . . . ?
C7 N2 B1 C13 53.9(5) . . . . ?
C6 N2 B1 C19 108.2(4) . . . . ?
C7 N2 B1 C19 -78.3(5) . . . . ?
C23 C22 C21 C20 0.8(11) . . . . ?
C19 C20 C21 C22 -0.8(10) . . . . ?
C36 C37 C38 C25 175.7(6) . . . . ?
C36 C37 C38 C33 -0.6(10) . . . . ?
C26 C25 C38 C37 179.9(5) . . . . ?
C5 C25 C38 C37 0.5(8) . . . . ?
C26 C25 C38 C33 -3.8(8) . . . . ?
C5 C25 C38 C33 176.8(6) . . . . ?
C37 C38 C33 C32 -177.3(8) . . . . ?
C25 C38 C33 C32 6.3(12) . . . . ?
C37 C38 C33 C34 0.2(12) . . . . ?
C25 C38 C33 C34 -176.2(8) . . . . ?
C27 C26 C31 C32 179.9(6) . . . . ?
C25 C26 C31 C32 -0.8(10) . . . . ?
C27 C26 C31 C30 0.0(9) . . . . ?
C25 C26 C31 C30 179.3(6) . . . . ?
C38 C37 C36 C35 0.6(14) . . . . ?
C28 C29 C30 C31 0.7(14) . . . . ?
C32 C31 C30 C29 179.7(9) . . . . ?
C26 C31 C30 C29 -0.3(13) . . . . ?
C37 C36 C35 C34 0(2) . . . . ?
C30 C31 C32 C33 -176.8(9) . . . . ?
C26 C31 C32 C33 3.3(13) . . . . ?
C34 C33 C32 C31 176.5(10) . . . . ?
C38 C33 C32 C31 -6.1(15) . . . . ?
C36 C35 C34 C33 0(2) . . . . ?
C32 C33 C34 C35 177.8(13) . . . . ?
C38 C33 C34 C35 0.2(18) . . . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.065



# start Validation Reply Form
_vrf_PLAT340_9                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01041 Ang.  
RESPONSE: Due to the weak diffracting power, low resolution and poor quality 
of the crystal of 9, the ratio between observed and unique reflections is low
(41%) and leads to a low precision on C-C bons. Nevertheless, the structure 
refined to a good convergence (R = 9.7%).
;
# end Validation Reply Form
