data_global
_audit_creation_method                  'APEX3 v2018.7-2'

_publ_requested_journal                 ?

_publ_contact_author_name               ?
_publ_contact_author_address            
;
;
_publ_contact_author_email              ?
_publ_contact_author_fax                ?
_publ_contact_author_phone              ?

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_rei1366s_0m_5
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C54 H47 B2 Cl N4'
_chemical_formula_iupac                 ?
_chemical_formula_weight                809.02

_chemical_melting_point                 ?

_space_group_crystal_system             triclinic
_space_group_name_H-M_alt               'P -1'
_space_group_name_Hall                  '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'

_cell_length_a                          13.1184(4)
_cell_length_b                          13.2082(4)
_cell_length_c                          25.2910(8)
_cell_angle_alpha                       87.7958(17)
_cell_angle_beta                        87.8829(16)
_cell_angle_gamma                       89.4790(18)
_cell_volume                            4375.8(2)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           9721
_cell_measurement_theta_min             3.4998
_cell_measurement_theta_max             66.9191
_cell_measurement_temperature           100.(2)

_exptl_crystal_description              plate
_exptl_crystal_colour                   orange
_exptl_crystal_size_max                 0.220
_exptl_crystal_size_mid                 0.160
_exptl_crystal_size_min                 0.040
_exptl_crystal_density_diffrn           1.228
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1704

_exptl_absorpt_coefficient_mu           1.088
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          
    'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min         0.33
_exptl_absorpt_correction_T_max         0.96

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100.(2)

_diffrn_source                          'Incoatec Microfocus Source'
_diffrn_source_type                     'Bruker Kappa Duo APEX2'

_diffrn_radiation_type                  CuK\a
_diffrn_radiation_wavelength            1.54178
_diffrn_radiation_monochromator         'Multilayer Mirror'

_diffrn_measurement_device_type         'CCD area detector'
_diffrn_measurement_method              'phi and omega scans'

_diffrn_detector_area_resol_mean        8.3333

_diffrn_reflns_number                   16490
_diffrn_reflns_av_R_equivalents         0.0746
_diffrn_reflns_av_unetI/netI            0.1235
_diffrn_reflns_theta_min                3.35
_diffrn_reflns_theta_max                66.82
_diffrn_reflns_theta_full               66.82
_diffrn_measured_fraction_theta_max     0.983
_diffrn_measured_fraction_theta_full    0.983
_diffrn_reflns_limit_h_min              -15
_diffrn_reflns_limit_h_max              15
_diffrn_reflns_limit_k_min              -15
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              30

_refine_special_details                 
;

Refined as a 3-component twin.
;

_reflns_number_total                    16490
_reflns_number_gt                       13585
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.1005
_refine_ls_R_factor_gt                  0.0914
_refine_ls_wR_factor_gt                 0.2424
_refine_ls_wR_factor_ref                0.2547
_refine_ls_goodness_of_fit_ref          1.034
_refine_ls_restrained_S_all             1.027
_refine_ls_number_reflns                16490
_refine_ls_number_parameters            1156
_refine_ls_number_restraints            253
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.1673P)²+0.6104P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.000
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.806
_refine_diff_density_min                -0.506
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Cl Cl 0.3639 0.7018
     'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection              
    'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement              'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction               'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution           'XT, VERSION 2014/5'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics           'XP (Bruker AXS Inc., 2018)'
_computing_publication_material         'APEX3 (Bruker AXS Inc., 2018)'

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    B B1 0.2564(3) 0.8170(3) 0.73035(14) 0.0352(7) Uani d . . . 1.0 . .
    B B2 0.2723(3) 0.5963(3) 0.76252(14) 0.0343(7) Uani d . . . 1.0 . .
    B B3 0.7552(3) 0.1532(3) 0.73101(14) 0.0334(7) Uani d . . . 1.0 . .
    B B4 0.7735(3) 0.3677(3) 0.76370(14) 0.0333(7) Uani d . . . 1.0 . .
    C C1 0.2088(2) 0.7728(2) 0.78022(12) 0.0346(6) Uani d . . . 1.0 . .
    C C2 0.3115(2) 0.7421(2) 0.69819(12) 0.0328(6) Uani d . . . 1.0 . .
    C C3 0.2794(2) 0.4811(3) 0.77724(12) 0.0348(6) Uani d . . . 1.0 . .
    C C4 0.3728(3) 0.4351(3) 0.78863(12) 0.0373(7) Uani d . . . 1.0 . .
    H H4 0.432398 0.475405 0.788881 0.045 Uiso calc U . R 1.0 . .
    C C5 0.3802(3) 0.3318(3) 0.79955(13) 0.0426(8) Uani d . . . 1.0 . .
    H H5 0.444346 0.302266 0.807629 0.051 Uiso calc U . R 1.0 . .
    C C6 0.2948(3) 0.2715(3) 0.79877(15) 0.0483(8) Uani d . . . 1.0 . .
    H H6 0.300266 0.200501 0.805819 0.058 Uiso calc U . R 1.0 . .
    C C7 0.2010(3) 0.3151(3) 0.78764(15) 0.0469(8) Uani d . . . 1.0 . .
    H H7 0.141915 0.274224 0.786847 0.056 Uiso calc U . R 1.0 . .
    C C8 0.1941(3) 0.4187(3) 0.77769(13) 0.0405(7) Uani d . . . 1.0 . .
    H H8 0.129331 0.448246 0.77097 0.049 Uiso calc U . R 1.0 . .
    C C9 0.1749(2) 0.6560(3) 0.84738(12) 0.0342(6) Uani d . . . 1.0 . .
    C C10 0.1734(3) 0.5605(2) 0.87994(12) 0.0361(7) Uani d . . . 1.0 . .
    C C11 0.2632(3) 0.5106(3) 0.89457(13) 0.0402(7) Uani d . . . 1.0 . .
    H H11 0.327286 0.538398 0.883335 0.048 Uiso calc U . R 1.0 . .
    C C12 0.2602(3) 0.4219(3) 0.92496(13) 0.0466(8) Uani d . . . 1.0 . .
    H H12 0.32174 0.3878 0.93374 0.056 Uiso calc U . R 1.0 . .
    C C13 0.1664(3) 0.3825(3) 0.94277(14) 0.0492(9) Uani d . . . 1.0 . .
    H H13 0.164017 0.320731 0.963264 0.059 Uiso calc U . R 1.0 . .
    C C14 0.0771(3) 0.4326(3) 0.93084(14) 0.0474(8) Uani d . . . 1.0 . .
    H H14 0.013459 0.407117 0.944414 0.057 Uiso calc U . R 1.0 . .
    C C15 0.0803(3) 0.5204(3) 0.89896(13) 0.0406(7) Uani d . . . 1.0 . .
    H H15 0.018461 0.553709 0.889947 0.049 Uiso calc U . R 1.0 . .
    C C16 0.1348(2) 0.7460(3) 0.86219(12) 0.0351(6) Uani d . . . 1.0 . .
    C C17 0.0879(2) 0.7732(3) 0.91387(12) 0.0359(7) Uani d . . . 1.0 . .
    C C18 0.1371(3) 0.7447(3) 0.96017(13) 0.0404(7) Uani d . . . 1.0 . .
    H H18 0.196931 0.703785 0.95828 0.048 Uiso calc U . R 1.0 . .
    C C19 0.0990(3) 0.7758(3) 1.00920(14) 0.0451(8) Uani d . . . 1.0 . .
    H H19 0.132866 0.75559 1.040509 0.054 Uiso calc U . R 1.0 . .
    C C20 0.0119(3) 0.8361(3) 1.01244(14) 0.0469(8) Uani d . . . 1.0 . .
    H H20 -0.012941 0.858992 1.045694 0.056 Uiso calc U . R 1.0 . .
    C C21 -0.0381(3) 0.8624(3) 0.96694(14) 0.0473(8) Uani d . . . 1.0 . .
    H H21 -0.098422 0.90255 0.969027 0.057 Uiso calc U . R 1.0 . .
    C C22 -0.0012(3) 0.8307(3) 0.91790(13) 0.0417(7) Uani d . . . 1.0 . .
    H H22 -0.037161 0.848574 0.886935 0.05 Uiso calc U . R 1.0 . .
    C C23 0.1147(2) 0.9199(2) 0.82055(12) 0.0338(6) Uani d . . . 1.0 . .
    C C24 0.0315(2) 0.9456(2) 0.78980(12) 0.0339(6) Uani d . . . 1.0 . .
    C C25 -0.0136(2) 1.0400(3) 0.79528(12) 0.0359(7) Uani d . . . 1.0 . .
    H H25 -0.070667 1.058082 0.774774 0.043 Uiso calc U . R 1.0 . .
    C C26 0.0230(2) 1.1095(3) 0.83034(12) 0.0369(7) Uani d . . . 1.0 . .
    C C27 0.1104(2) 1.0841(3) 0.85742(12) 0.0357(7) Uani d . . . 1.0 . .
    H H27 0.139163 1.132928 0.879 0.043 Uiso calc U . R 1.0 . .
    C C28 0.1575(2) 0.9889(3) 0.85393(12) 0.0352(7) Uani d . . . 1.0 . .
    C C29 -0.0089(3) 0.8737(3) 0.75052(13) 0.0396(7) Uani d . . . 1.0 . .
    H H29A -0.077974 0.894701 0.741152 0.059 Uiso calc U . R 1.0 . .
    H H29B -0.010629 0.804835 0.766388 0.059 Uiso calc U . R 1.0 . .
    H H29C 0.035748 0.874986 0.718568 0.059 Uiso calc U . R 1.0 . .
    C C30 -0.0327(3) 1.2085(3) 0.83766(14) 0.0419(7) Uani d . . . 1.0 . .
    H H30A -0.09691 1.196074 0.85782 0.063 Uiso calc U . R 1.0 . .
    H H30B -0.047223 1.23969 0.802949 0.063 Uiso calc U . R 1.0 . .
    H H30C 0.009786 1.254003 0.856991 0.063 Uiso calc U . R 1.0 . .
    C C31 0.2512(3) 0.9638(3) 0.88418(14) 0.0430(7) Uani d . . . 1.0 . .
    H H31A 0.23135 0.943083 0.92071 0.065 Uiso calc U . R 1.0 . .
    H H31B 0.294869 1.023604 0.884217 0.065 Uiso calc U . R 1.0 . .
    H H31C 0.288624 0.908328 0.867378 0.065 Uiso calc U . R 1.0 . .
    C C32 0.3750(2) 0.5884(3) 0.67246(12) 0.0338(6) Uani d . . . 1.0 . .
    C C33 0.3924(3) 0.4784(3) 0.66848(11) 0.0355(7) Uani d . . . 1.0 . .
    C C34 0.3134(3) 0.4141(3) 0.65754(12) 0.0393(7) Uani d . . . 1.0 . .
    H H34 0.246328 0.440842 0.654508 0.047 Uiso calc U . R 1.0 . .
    C C35 0.3307(3) 0.3119(3) 0.65098(14) 0.0471(8) Uani d . . . 1.0 . .
    H H35 0.275637 0.26873 0.643921 0.056 Uiso calc U . R 1.0 . .
    C C36 0.4293(3) 0.2722(3) 0.65478(13) 0.0488(9) Uani d . . . 1.0 . .
    H H36 0.441863 0.202216 0.649792 0.059 Uiso calc U . R 1.0 . .
    C C37 0.5083(3) 0.3354(3) 0.66583(14) 0.0475(9) Uani d . . . 1.0 . .
    H H37 0.575374 0.308492 0.668868 0.057 Uiso calc U . R 1.0 . .
    C C38 0.4907(3) 0.4376(3) 0.67252(13) 0.0397(7) Uani d . . . 1.0 . .
    H H38 0.545785 0.480457 0.67991 0.048 Uiso calc U . R 1.0 . .
    C C39 0.4051(2) 0.6596(3) 0.63546(12) 0.0339(6) Uani d . . . 1.0 . .
    C C40 0.4632(2) 0.6460(2) 0.58456(12) 0.0354(6) Uani d . . . 1.0 . .
    C C41 0.4141(3) 0.6534(3) 0.53632(13) 0.0415(7) Uani d . . . 1.0 . .
    H H41 0.343377 0.669272 0.535716 0.05 Uiso calc U . R 1.0 . .
    C C42 0.4691(3) 0.6377(3) 0.48940(14) 0.0452(8) Uani d . . . 1.0 . .
    H H42 0.435361 0.642691 0.456802 0.054 Uiso calc U . R 1.0 . .
    C C43 0.5713(3) 0.6150(3) 0.48926(14) 0.0488(9) Uani d . . . 1.0 . .
    H H43 0.607851 0.603592 0.456877 0.059 Uiso calc U . R 1.0 . .
    C C44 0.6210(3) 0.6088(3) 0.53690(16) 0.0534(9) Uani d . . . 1.0 . .
    H H44 0.691982 0.593727 0.53717 0.064 Uiso calc U . R 1.0 . .
    C C45 0.5666(3) 0.6247(3) 0.58424(14) 0.0448(8) Uani d . . . 1.0 . .
    H H45 0.600964 0.620896 0.616685 0.054 Uiso calc U . R 1.0 . .
    C C46 0.3755(2) 0.8457(2) 0.61910(12) 0.0340(6) Uani d . . . 1.0 . .
    C C47 0.2913(3) 0.8778(3) 0.59078(12) 0.0363(7) Uani d . . . 1.0 . .
    C C48 0.2974(3) 0.9705(3) 0.56315(13) 0.0425(8) Uani d . . . 1.0 . .
    H H48 0.239824 0.995183 0.54477 0.051 Uiso calc U . R 1.0 . .
    C C49 0.3858(3) 1.0282(3) 0.56171(14) 0.0495(9) Uani d . . . 1.0 . .
    C C50 0.4682(3) 0.9915(3) 0.58950(15) 0.0488(8) Uani d . . . 1.0 . .
    H H50 0.528985 1.03011 0.588291 0.059 Uiso calc U . R 1.0 . .
    C C51 0.4657(3) 0.9003(3) 0.61917(13) 0.0406(7) Uani d . . . 1.0 . .
    C C52 0.1959(3) 0.8160(3) 0.59110(13) 0.0409(7) Uani d . . . 1.0 . .
    H H52A 0.213959 0.743996 0.589966 0.061 Uiso calc U . R 1.0 . .
    H H52B 0.156479 0.835709 0.560115 0.061 Uiso calc U . R 1.0 . .
    H H52C 0.154794 0.828086 0.623446 0.061 Uiso calc U . R 1.0 . .
    C C53 0.3915(4) 1.1277(3) 0.53044(17) 0.0657(12) Uani d . . . 1.0 . .
    H H53A 0.446797 1.168429 0.543324 0.099 Uiso calc U . R 1.0 . .
    H H53B 0.326651 1.164419 0.53479 0.099 Uiso calc U . R 1.0 . .
    H H53C 0.404709 1.114859 0.492889 0.099 Uiso calc U . R 1.0 . .
    C C54 0.5551(3) 0.8651(3) 0.65038(16) 0.0528(9) Uani d . . . 1.0 . .
    H H54A 0.531284 0.841025 0.685789 0.079 Uiso calc U . R 1.0 . .
    H H54B 0.602286 0.92155 0.653489 0.079 Uiso calc U . R 1.0 . .
    H H54C 0.590361 0.809822 0.632286 0.079 Uiso calc U . R 1.0 . .
    C C55 0.7077(2) 0.1904(2) 0.78104(12) 0.0345(6) Uani d . . . 1.0 . .
    C C56 0.8111(2) 0.2317(2) 0.69884(12) 0.0338(6) Uani d . . . 1.0 . .
    C C57 0.7817(2) 0.4810(3) 0.77887(12) 0.0355(7) Uani d . . . 1.0 . .
    C C58 0.8759(3) 0.5221(3) 0.79188(12) 0.0389(7) Uani d . . . 1.0 . .
    H H58 0.934428 0.479305 0.79312 0.047 Uiso calc U . R 1.0 . .
    C C59 0.8849(3) 0.6227(3) 0.80283(14) 0.0472(8) Uani d . . . 1.0 . .
    H H59 0.949316 0.648701 0.811324 0.057 Uiso calc U . R 1.0 . .
    C C60 0.8008(3) 0.6858(3) 0.80151(15) 0.0511(9) Uani d . . . 1.0 . .
    H H60 0.807146 0.755248 0.809237 0.061 Uiso calc U . R 1.0 . .
    C C61 0.7068(3) 0.6479(3) 0.78887(16) 0.0503(9) Uani d . . . 1.0 . .
    H H61 0.648889 0.691454 0.787404 0.06 Uiso calc U . R 1.0 . .
    C C62 0.6977(3) 0.5458(3) 0.77836(14) 0.0417(7) Uani d . . . 1.0 . .
    H H62 0.63282 0.519962 0.770686 0.05 Uiso calc U . R 1.0 . .
    C C63 0.6719(2) 0.2991(3) 0.84747(12) 0.0354(7) Uani d . . . 1.0 . .
    C C64 0.6684(3) 0.3908(3) 0.87962(12) 0.0371(7) Uani d . . . 1.0 . .
    C C65 0.7569(3) 0.4320(3) 0.89840(13) 0.0415(7) Uani d . . . 1.0 . .
    H H65 0.82141 0.402897 0.889413 0.05 Uiso calc U . R 1.0 . .
    C C66 0.7513(3) 0.5154(3) 0.93015(14) 0.0486(8) Uani d . . . 1.0 . .
    H H66 0.811921 0.543914 0.942298 0.058 Uiso calc U . R 1.0 . .
    C C67 0.6573(3) 0.5570(3) 0.94416(15) 0.0520(9) Uani d . . . 1.0 . .
    H H67 0.653723 0.61448 0.965614 0.062 Uiso calc U . R 1.0 . .
    C C68 0.5689(3) 0.5153(3) 0.92707(14) 0.0493(9) Uani d . . . 1.0 . .
    H H68 0.504498 0.543186 0.937361 0.059 Uiso calc U . R 1.0 . .
    C C69 0.5739(3) 0.4319(3) 0.89464(13) 0.0421(7) Uani d . . . 1.0 . .
    H H69 0.513042 0.403262 0.882827 0.05 Uiso calc U . R 1.0 . .
    C C70 0.6294(2) 0.2084(3) 0.86145(12) 0.0356(7) Uani d . . D 1.0 . .
    C C71 0.5783(9) 0.1768(12) 0.9132(3) 0.039(3) Uani d U P DG 0.52(3) A 1
    C C72 0.6236(8) 0.1991(12) 0.9601(4) 0.045(3) Uani d U P G 0.52(3) A 1
    H H72 0.686672 0.234012 0.959185 0.054 Uiso calc U P R 0.52(3) A 1
    C C73 0.5766(9) 0.1702(10) 1.0085(3) 0.050(3) Uani d U P G 0.52(3) A 1
    H H73 0.607592 0.185482 1.04056 0.06 Uiso calc U P R 0.52(3) A 1
    C C74 0.4844(11) 0.1191(11) 1.0099(2) 0.062(4) Uani d U P G 0.52(3) A 1
    H H74 0.452277 0.099403 1.042891 0.074 Uiso calc U P R 0.52(3) A 1
    C C75 0.4391(11) 0.0968(13) 0.9629(3) 0.059(4) Uani d U P G 0.52(3) A 1
    H H75 0.376042 0.061853 0.963847 0.07 Uiso calc U P R 0.52(3) A 1
    C C76 0.4861(9) 0.1256(12) 0.9146(2) 0.041(3) Uani d U P G 0.52(3) A 1
    H H76 0.455121 0.110383 0.882471 0.05 Uiso calc U P R 0.52(3) A 1
    C C71A 0.5644(14) 0.1845(15) 0.9096(5) 0.042(3) Uani d U P D 0.48(3) A 2
    C C72A 0.6037(17) 0.2008(16) 0.9592(6) 0.054(4) Uani d U P . 0.48(3) A 2
    H H72A 0.672083 0.222512 0.961871 0.064 Uiso calc U P R 0.48(3) A 2
    C C73A 0.5404(18) 0.1847(15) 1.0056(5) 0.072(4) Uani d U P . 0.48(3) A 2
    H H73A 0.566034 0.19662 1.039402 0.086 Uiso calc U P R 0.48(3) A 2
    C C74A 0.4460(15) 0.1531(15) 1.0015(6) 0.071(4) Uani d U P . 0.48(3) A 2
    H H74A 0.405663 0.139419 1.032918 0.085 Uiso calc U P R 0.48(3) A 2
    C C75A 0.4047(12) 0.1395(13) 0.9541(5) 0.056(3) Uani d U P . 0.48(3) A 2
    H H75A 0.33574 0.118569 0.952782 0.068 Uiso calc U P R 0.48(3) A 2
    C C76A 0.4624(11) 0.1560(12) 0.9072(5) 0.042(3) Uani d U P . 0.48(3) A 2
    H H76A 0.432727 0.147899 0.873909 0.051 Uiso calc U P R 0.48(3) A 2
    C C77 0.6116(2) 0.0402(2) 0.82106(12) 0.0348(6) Uani d . . . 1.0 . .
    C C78 0.6536(3) -0.0354(3) 0.85438(12) 0.0371(7) Uani d . . . 1.0 . .
    C C79 0.6085(2) -0.1298(3) 0.85798(12) 0.0377(7) Uani d . . . 1.0 . .
    H H79 0.636685 -0.180974 0.880587 0.045 Uiso calc U . R 1.0 . .
    C C80 0.5227(2) -0.1523(3) 0.82939(12) 0.0364(7) Uani d . . . 1.0 . .
    C C81 0.4866(2) -0.0770(3) 0.79449(13) 0.0371(7) Uani d . . . 1.0 . .
    H H81 0.430191 -0.091441 0.773607 0.044 Uiso calc U . R 1.0 . .
    C C82 0.5301(2) 0.0180(3) 0.78925(12) 0.0361(7) Uani d . . . 1.0 . .
    C C83 0.7463(3) -0.0141(3) 0.88616(14) 0.0454(8) Uani d . . . 1.0 . .
    H H83A 0.72762 0.033736 0.913618 0.068 Uiso calc U . R 1.0 . .
    H H83B 0.800179 0.015104 0.862598 0.068 Uiso calc U . R 1.0 . .
    H H83C 0.770939 -0.077508 0.902795 0.068 Uiso calc U . R 1.0 . .
    C C84 0.4689(3) -0.2517(3) 0.83617(14) 0.0439(8) Uani d . . . 1.0 . .
    H H84A 0.404922 -0.242657 0.856756 0.066 Uiso calc U . R 1.0 . .
    H H84B 0.512456 -0.300843 0.854864 0.066 Uiso calc U . R 1.0 . .
    H H84C 0.454052 -0.276788 0.801318 0.066 Uiso calc U . R 1.0 . .
    C C85 0.4908(3) 0.0942(3) 0.74875(13) 0.0397(7) Uani d . . . 1.0 . .
    H H85A 0.533227 0.091618 0.716114 0.06 Uiso calc U . R 1.0 . .
    H H85B 0.493474 0.162331 0.76267 0.06 Uiso calc U . R 1.0 . .
    H H85C 0.420133 0.07818 0.741178 0.06 Uiso calc U . R 1.0 . .
    C C86 0.8756(2) 0.3876(2) 0.67332(12) 0.0332(6) Uani d . . . 1.0 . .
    C C87 0.8938(3) 0.4982(3) 0.67001(12) 0.0358(7) Uani d . . . 1.0 . .
    C C88 0.9931(3) 0.5350(3) 0.67367(13) 0.0402(7) Uani d . . . 1.0 . .
    H H88 1.047971 0.489426 0.680472 0.048 Uiso calc U . R 1.0 . .
    C C89 1.0111(3) 0.6383(3) 0.66731(14) 0.0472(8) Uani d . . . 1.0 . .
    H H89 1.078281 0.66318 0.670387 0.057 Uiso calc U . R 1.0 . .
    C C90 0.9324(3) 0.7052(3) 0.65657(13) 0.0477(8) Uani d . . . 1.0 . .
    H H90 0.945359 0.775711 0.651871 0.057 Uiso calc U . R 1.0 . .
    C C91 0.8346(3) 0.6689(3) 0.65271(14) 0.0473(8) Uani d . . . 1.0 . .
    H H91 0.78014 0.714698 0.645436 0.057 Uiso calc U . R 1.0 . .
    C C92 0.8154(3) 0.5663(3) 0.65935(13) 0.0401(7) Uani d . . . 1.0 . .
    H H92 0.747804 0.542282 0.656593 0.048 Uiso calc U . R 1.0 . .
    C C93 0.9040(2) 0.3215(3) 0.63574(12) 0.0339(6) Uani d . . . 1.0 . .
    C C94 0.9595(2) 0.3418(2) 0.58437(12) 0.0365(7) Uani d . . . 1.0 . .
    C C95 1.0638(3) 0.3623(3) 0.58343(14) 0.0459(8) Uani d . . . 1.0 . .
    H H95 1.099113 0.361754 0.615577 0.055 Uiso calc U . R 1.0 . .
    C C96 1.1161(3) 0.3835(3) 0.53549(16) 0.0523(9) Uani d . . . 1.0 . .
    H H96 1.187142 0.39716 0.534961 0.063 Uiso calc U . R 1.0 . .
    C C97 1.0652(3) 0.3847(3) 0.48867(15) 0.0489(9) Uani d . . . 1.0 . .
    H H97 1.10076 0.400358 0.456023 0.059 Uiso calc U . R 1.0 . .
    C C98 0.9625(3) 0.3632(3) 0.48942(14) 0.0463(8) Uani d . . . 1.0 . .
    H H98 0.92761 0.362749 0.457184 0.056 Uiso calc U . R 1.0 . .
    C C99 0.9101(3) 0.3421(3) 0.53705(13) 0.0417(7) Uani d . . . 1.0 . .
    H H99 0.839322 0.327652 0.537194 0.05 Uiso calc U . R 1.0 . .
    C C100 0.8743(2) 0.1392(2) 0.61968(12) 0.0349(6) Uani d . . . 1.0 . .
    C C101 0.7910(3) 0.1105(3) 0.59126(12) 0.0366(7) Uani d . . . 1.0 . .
    C C102 0.7985(3) 0.0213(3) 0.56413(13) 0.0431(8) Uani d . . . 1.0 . .
    H H102 0.741153 -0.001182 0.546114 0.052 Uiso calc U . R 1.0 . .
    C C103 0.8876(3) -0.0358(3) 0.56262(13) 0.0494(9) Uani d . . . 1.0 . .
    C C104 0.9697(3) -0.0030(3) 0.59049(14) 0.0473(8) Uani d . . . 1.0 . .
    H H104 1.031146 -0.04156 0.589427 0.057 Uiso calc U . R 1.0 . .
    C C105 0.9655(3) 0.0839(3) 0.61989(13) 0.0418(7) Uani d . . . 1.0 . .
    C C106 0.6933(3) 0.1716(3) 0.59179(13) 0.0405(7) Uani d . . . 1.0 . .
    H H10A 0.655265 0.157746 0.560283 0.061 Uiso calc U . R 1.0 . .
    H H10B 0.709347 0.243943 0.591798 0.061 Uiso calc U . R 1.0 . .
    H H10C 0.651911 0.152855 0.623647 0.061 Uiso calc U . R 1.0 . .
    C C107 0.8952(4) -0.1314(3) 0.53155(17) 0.0657(12) Uani d . . . 1.0 . .
    H H10D 0.835511 -0.173736 0.540199 0.099 Uiso calc U . R 1.0 . .
    H H10E 0.957311 -0.168859 0.540777 0.099 Uiso calc U . R 1.0 . .
    H H10F 0.897822 -0.113475 0.493566 0.099 Uiso calc U . R 1.0 . .
    C C108 1.0551(3) 0.1150(3) 0.65092(15) 0.0508(9) Uani d . . . 1.0 . .
    H H10G 1.100224 0.056417 0.656854 0.076 Uiso calc U . R 1.0 . .
    H H10H 1.030689 0.14019 0.6851 0.076 Uiso calc U . R 1.0 . .
    H H10I 1.092837 0.168633 0.631007 0.076 Uiso calc U . R 1.0 . .
    Cl Cl1 0.25046(6) 0.95156(6) 0.71344(3) 0.0387(2) Uani d . . . 1.0 . .
    Cl Cl2 0.74931(6) 0.02097(6) 0.71402(3) 0.0378(2) Uani d . . . 1.0 . .
    N N1 0.22056(19) 0.6702(2) 0.79566(10) 0.0331(5) Uani d . . . 1.0 . .
    N N2 0.1539(2) 0.8173(2) 0.82097(10) 0.0343(6) Uani d . . . 1.0 . .
    N N3 0.31722(19) 0.6380(2) 0.71289(10) 0.0321(5) Uani d . . . 1.0 . .
    N N4 0.3672(2) 0.7529(2) 0.65044(10) 0.0331(5) Uani d . . . 1.0 . .
    N N5 0.71963(19) 0.2909(2) 0.79616(10) 0.0345(6) Uani d . . . 1.0 . .
    N N6 0.6495(2) 0.1418(2) 0.82101(10) 0.0350(6) Uani d . . . 1.0 . .
    N N7 0.81777(19) 0.3328(2) 0.71413(10) 0.0336(5) Uani d . . . 1.0 . .
    N N8 0.8649(2) 0.2274(2) 0.65082(10) 0.0348(6) Uani d . . . 1.0 . .


_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    B1 C2 . 1.472(5) ?
    B1 C1 . 1.488(5) ?
    B1 Cl1 . 1.814(4) ?
    B2 N3 . 1.457(4) ?
    B2 N1 . 1.457(5) ?
    B2 C3 . 1.556(5) ?
    B3 C56 . 1.476(5) ?
    B3 C55 . 1.488(5) ?
    B3 Cl2 . 1.818(4) ?
    B4 N7 . 1.452(4) ?
    B4 N5 . 1.452(5) ?
    B4 C57 . 1.564(5) ?
    C1 N2 . 1.383(4) ?
    C1 N1 . 1.404(4) ?
    C2 N4 . 1.392(4) ?
    C2 N3 . 1.413(4) ?
    C3 C8 . 1.394(5) ?
    C3 C4 . 1.398(5) ?
    C4 C5 . 1.384(5) ?
    C4 H4 . 0.95 ?
    C5 C6 . 1.382(6) ?
    C5 H5 . 0.95 ?
    C6 C7 . 1.388(6) ?
    C6 H6 . 0.95 ?
    C7 C8 . 1.384(5) ?
    C7 H7 . 0.95 ?
    C8 H8 . 0.95 ?
    C9 C16 . 1.356(5) ?
    C9 N1 . 1.425(4) ?
    C9 C10 . 1.480(4) ?
    C10 C15 . 1.398(5) ?
    C10 C11 . 1.399(5) ?
    C11 C12 . 1.376(5) ?
    C11 H11 . 0.95 ?
    C12 C13 . 1.393(6) ?
    C12 H12 . 0.95 ?
    C13 C14 . 1.378(6) ?
    C13 H13 . 0.95 ?
    C14 C15 . 1.386(5) ?
    C14 H14 . 0.95 ?
    C15 H15 . 0.95 ?
    C16 N2 . 1.396(4) ?
    C16 C17 . 1.479(4) ?
    C17 C22 . 1.391(5) ?
    C17 C18 . 1.395(5) ?
    C18 C19 . 1.394(5) ?
    C18 H18 . 0.95 ?
    C19 C20 . 1.389(5) ?
    C19 H19 . 0.95 ?
    C20 C21 . 1.377(5) ?
    C20 H20 . 0.95 ?
    C21 C22 . 1.393(5) ?
    C21 H21 . 0.95 ?
    C22 H22 . 0.95 ?
    C23 C24 . 1.395(4) ?
    C23 C28 . 1.401(5) ?
    C23 N2 . 1.445(4) ?
    C24 C25 . 1.385(5) ?
    C24 C29 . 1.513(5) ?
    C25 C26 . 1.400(5) ?
    C25 H25 . 0.95 ?
    C26 C27 . 1.389(5) ?
    C26 C30 . 1.506(5) ?
    C27 C28 . 1.401(5) ?
    C27 H27 . 0.95 ?
    C28 C31 . 1.499(4) ?
    C29 H29A . 0.98 ?
    C29 H29B . 0.98 ?
    C29 H29C . 0.98 ?
    C30 H30A . 0.98 ?
    C30 H30B . 0.98 ?
    C30 H30C . 0.98 ?
    C31 H31A . 0.98 ?
    C31 H31B . 0.98 ?
    C31 H31C . 0.98 ?
    C32 C39 . 1.353(5) ?
    C32 N3 . 1.426(4) ?
    C32 C33 . 1.475(5) ?
    C33 C34 . 1.388(5) ?
    C33 C38 . 1.398(5) ?
    C34 C35 . 1.383(5) ?
    C34 H34 . 0.95 ?
    C35 C36 . 1.396(6) ?
    C35 H35 . 0.95 ?
    C36 C37 . 1.381(6) ?
    C36 H36 . 0.95 ?
    C37 C38 . 1.384(5) ?
    C37 H37 . 0.95 ?
    C38 H38 . 0.95 ?
    C39 N4 . 1.385(4) ?
    C39 C40 . 1.488(4) ?
    C40 C45 . 1.383(5) ?
    C40 C41 . 1.400(5) ?
    C41 C42 . 1.387(5) ?
    C41 H41 . 0.95 ?
    C42 C43 . 1.371(6) ?
    C42 H42 . 0.95 ?
    C43 C44 . 1.391(6) ?
    C43 H43 . 0.95 ?
    C44 C45 . 1.393(5) ?
    C44 H44 . 0.95 ?
    C45 H45 . 0.95 ?
    C46 C51 . 1.392(5) ?
    C46 C47 . 1.392(5) ?
    C46 N4 . 1.436(4) ?
    C47 C48 . 1.387(5) ?
    C47 C52 . 1.501(5) ?
    C48 C49 . 1.392(6) ?
    C48 H48 . 0.95 ?
    C49 C50 . 1.385(6) ?
    C49 C53 . 1.509(5) ?
    C50 C51 . 1.395(5) ?
    C50 H50 . 0.95 ?
    C51 C54 . 1.498(5) ?
    C52 H52A . 0.98 ?
    C52 H52B . 0.98 ?
    C52 H52C . 0.98 ?
    C53 H53A . 0.98 ?
    C53 H53B . 0.98 ?
    C53 H53C . 0.98 ?
    C54 H54A . 0.98 ?
    C54 H54B . 0.98 ?
    C54 H54C . 0.98 ?
    C55 N6 . 1.385(4) ?
    C55 N5 . 1.407(4) ?
    C56 N8 . 1.385(4) ?
    C56 N7 . 1.409(4) ?
    C57 C62 . 1.390(5) ?
    C57 C58 . 1.409(5) ?
    C58 C59 . 1.375(6) ?
    C58 H58 . 0.95 ?
    C59 C60 . 1.378(6) ?
    C59 H59 . 0.95 ?
    C60 C61 . 1.388(6) ?
    C60 H60 . 0.95 ?
    C61 C62 . 1.391(6) ?
    C61 H61 . 0.95 ?
    C62 H62 . 0.95 ?
    C63 C70 . 1.355(5) ?
    C63 N5 . 1.428(4) ?
    C63 C64 . 1.484(5) ?
    C64 C65 . 1.393(5) ?
    C64 C69 . 1.395(5) ?
    C65 C66 . 1.387(5) ?
    C65 H65 . 0.95 ?
    C66 C67 . 1.385(6) ?
    C66 H66 . 0.95 ?
    C67 C68 . 1.380(6) ?
    C67 H67 . 0.95 ?
    C68 C69 . 1.398(5) ?
    C68 H68 . 0.95 ?
    C69 H69 . 0.95 ?
    C70 N6 . 1.391(4) ?
    C70 C71A . 1.486(8) ?
    C70 C71 . 1.494(5) ?
    C71 C72 . 1.39 ?
    C71 C76 . 1.39 ?
    C72 C73 . 1.39 ?
    C72 H72 . 0.95 ?
    C73 C74 . 1.39 ?
    C73 H73 . 0.95 ?
    C74 C75 . 1.39 ?
    C74 H74 . 0.95 ?
    C75 C76 . 1.39 ?
    C75 H75 . 0.95 ?
    C76 H76 . 0.95 ?
    C71A C76A . 1.397(16) ?
    C71A C72A . 1.399(15) ?
    C72A C73A . 1.422(17) ?
    C72A H72A . 0.95 ?
    C73A C74A . 1.320(18) ?
    C73A H73A . 0.95 ?
    C74A C75A . 1.352(16) ?
    C74A H74A . 0.95 ?
    C75A C76A . 1.396(13) ?
    C75A H75A . 0.95 ?
    C76A H76A . 0.95 ?
    C77 C82 . 1.401(5) ?
    C77 C78 . 1.404(5) ?
    C77 N6 . 1.436(4) ?
    C78 C79 . 1.383(5) ?
    C78 C83 . 1.516(5) ?
    C79 C80 . 1.400(5) ?
    C79 H79 . 0.95 ?
    C80 C81 . 1.396(5) ?
    C80 C84 . 1.498(5) ?
    C81 C82 . 1.382(5) ?
    C81 H81 . 0.95 ?
    C82 C85 . 1.510(4) ?
    C83 H83A . 0.98 ?
    C83 H83B . 0.98 ?
    C83 H83C . 0.98 ?
    C84 H84A . 0.98 ?
    C84 H84B . 0.98 ?
    C84 H84C . 0.98 ?
    C85 H85A . 0.98 ?
    C85 H85B . 0.98 ?
    C85 H85C . 0.98 ?
    C86 C93 . 1.356(5) ?
    C86 N7 . 1.435(4) ?
    C86 C87 . 1.480(5) ?
    C87 C92 . 1.389(5) ?
    C87 C88 . 1.402(5) ?
    C88 C89 . 1.389(6) ?
    C88 H88 . 0.95 ?
    C89 C90 . 1.381(6) ?
    C89 H89 . 0.95 ?
    C90 C91 . 1.382(6) ?
    C90 H90 . 0.95 ?
    C91 C92 . 1.383(5) ?
    C91 H91 . 0.95 ?
    C92 H92 . 0.95 ?
    C93 N8 . 1.382(4) ?
    C93 C94 . 1.482(4) ?
    C94 C99 . 1.382(5) ?
    C94 C95 . 1.396(5) ?
    C95 C96 . 1.391(5) ?
    C95 H95 . 0.95 ?
    C96 C97 . 1.381(6) ?
    C96 H96 . 0.95 ?
    C97 C98 . 1.378(6) ?
    C97 H97 . 0.95 ?
    C98 C99 . 1.385(5) ?
    C98 H98 . 0.95 ?
    C99 H99 . 0.95 ?
    C100 C101 . 1.394(5) ?
    C100 C105 . 1.396(5) ?
    C100 N8 . 1.433(4) ?
    C101 C102 . 1.387(5) ?
    C101 C106 . 1.508(5) ?
    C102 C103 . 1.385(6) ?
    C102 H102 . 0.95 ?
    C103 C104 . 1.390(6) ?
    C103 C107 . 1.513(5) ?
    C104 C105 . 1.391(6) ?
    C104 H104 . 0.95 ?
    C105 C108 . 1.506(5) ?
    C106 H10A . 0.98 ?
    C106 H10B . 0.98 ?
    C106 H10C . 0.98 ?
    C107 H10D . 0.98 ?
    C107 H10E . 0.98 ?
    C107 H10F . 0.98 ?
    C108 H10G . 0.98 ?
    C108 H10H . 0.98 ?
    C108 H10I . 0.98 ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 B1 C1 . . 113.6(3) ?
    C2 B1 Cl1 . . 124.2(3) ?
    C1 B1 Cl1 . . 122.2(3) ?
    N3 B2 N1 . . 114.9(3) ?
    N3 B2 C3 . . 121.2(3) ?
    N1 B2 C3 . . 124.0(3) ?
    C56 B3 C55 . . 113.9(3) ?
    C56 B3 Cl2 . . 124.0(3) ?
    C55 B3 Cl2 . . 122.0(3) ?
    N7 B4 N5 . . 115.0(3) ?
    N7 B4 C57 . . 121.2(3) ?
    N5 B4 C57 . . 123.8(3) ?
    N2 C1 N1 . . 106.3(3) ?
    N2 C1 B1 . . 131.2(3) ?
    N1 C1 B1 . . 122.4(3) ?
    N4 C2 N3 . . 105.5(3) ?
    N4 C2 B1 . . 131.3(3) ?
    N3 C2 B1 . . 123.2(3) ?
    C8 C3 C4 . . 117.2(3) ?
    C8 C3 B2 . . 121.7(3) ?
    C4 C3 B2 . . 121.0(3) ?
    C5 C4 C3 . . 121.2(3) ?
    C5 C4 H4 . . 119.4 ?
    C3 C4 H4 . . 119.4 ?
    C6 C5 C4 . . 120.4(3) ?
    C6 C5 H5 . . 119.8 ?
    C4 C5 H5 . . 119.8 ?
    C5 C6 C7 . . 119.6(3) ?
    C5 C6 H6 . . 120.2 ?
    C7 C6 H6 . . 120.2 ?
    C8 C7 C6 . . 119.5(4) ?
    C8 C7 H7 . . 120.2 ?
    C6 C7 H7 . . 120.2 ?
    C7 C8 C3 . . 122.0(3) ?
    C7 C8 H8 . . 119.0 ?
    C3 C8 H8 . . 119.0 ?
    C16 C9 N1 . . 108.1(3) ?
    C16 C9 C10 . . 125.7(3) ?
    N1 C9 C10 . . 126.1(3) ?
    C15 C10 C11 . . 118.3(3) ?
    C15 C10 C9 . . 119.7(3) ?
    C11 C10 C9 . . 122.0(3) ?
    C12 C11 C10 . . 121.1(3) ?
    C12 C11 H11 . . 119.4 ?
    C10 C11 H11 . . 119.4 ?
    C11 C12 C13 . . 119.6(4) ?
    C11 C12 H12 . . 120.2 ?
    C13 C12 H12 . . 120.2 ?
    C14 C13 C12 . . 120.4(3) ?
    C14 C13 H13 . . 119.8 ?
    C12 C13 H13 . . 119.8 ?
    C13 C14 C15 . . 119.8(4) ?
    C13 C14 H14 . . 120.1 ?
    C15 C14 H14 . . 120.1 ?
    C14 C15 C10 . . 120.8(3) ?
    C14 C15 H15 . . 119.6 ?
    C10 C15 H15 . . 119.6 ?
    C9 C16 N2 . . 108.0(3) ?
    C9 C16 C17 . . 129.0(3) ?
    N2 C16 C17 . . 122.7(3) ?
    C22 C17 C18 . . 118.6(3) ?
    C22 C17 C16 . . 122.2(3) ?
    C18 C17 C16 . . 119.2(3) ?
    C19 C18 C17 . . 120.5(3) ?
    C19 C18 H18 . . 119.7 ?
    C17 C18 H18 . . 119.7 ?
    C20 C19 C18 . . 120.3(3) ?
    C20 C19 H19 . . 119.9 ?
    C18 C19 H19 . . 119.9 ?
    C21 C20 C19 . . 119.3(3) ?
    C21 C20 H20 . . 120.4 ?
    C19 C20 H20 . . 120.4 ?
    C20 C21 C22 . . 120.8(3) ?
    C20 C21 H21 . . 119.6 ?
    C22 C21 H21 . . 119.6 ?
    C17 C22 C21 . . 120.5(3) ?
    C17 C22 H22 . . 119.7 ?
    C21 C22 H22 . . 119.7 ?
    C24 C23 C28 . . 122.0(3) ?
    C24 C23 N2 . . 119.4(3) ?
    C28 C23 N2 . . 118.5(3) ?
    C25 C24 C23 . . 118.5(3) ?
    C25 C24 C29 . . 119.9(3) ?
    C23 C24 C29 . . 121.6(3) ?
    C24 C25 C26 . . 121.5(3) ?
    C24 C25 H25 . . 119.2 ?
    C26 C25 H25 . . 119.2 ?
    C27 C26 C25 . . 118.3(3) ?
    C27 C26 C30 . . 122.1(3) ?
    C25 C26 C30 . . 119.6(3) ?
    C26 C27 C28 . . 122.1(3) ?
    C26 C27 H27 . . 118.9 ?
    C28 C27 H27 . . 118.9 ?
    C23 C28 C27 . . 117.3(3) ?
    C23 C28 C31 . . 122.0(3) ?
    C27 C28 C31 . . 120.6(3) ?
    C24 C29 H29A . . 109.5 ?
    C24 C29 H29B . . 109.5 ?
    H29A C29 H29B . . 109.5 ?
    C24 C29 H29C . . 109.5 ?
    H29A C29 H29C . . 109.5 ?
    H29B C29 H29C . . 109.5 ?
    C26 C30 H30A . . 109.5 ?
    C26 C30 H30B . . 109.5 ?
    H30A C30 H30B . . 109.5 ?
    C26 C30 H30C . . 109.5 ?
    H30A C30 H30C . . 109.5 ?
    H30B C30 H30C . . 109.5 ?
    C28 C31 H31A . . 109.5 ?
    C28 C31 H31B . . 109.5 ?
    H31A C31 H31B . . 109.5 ?
    C28 C31 H31C . . 109.5 ?
    H31A C31 H31C . . 109.5 ?
    H31B C31 H31C . . 109.5 ?
    C39 C32 N3 . . 107.8(3) ?
    C39 C32 C33 . . 125.1(3) ?
    N3 C32 C33 . . 127.0(3) ?
    C34 C33 C38 . . 118.5(3) ?
    C34 C33 C32 . . 121.0(3) ?
    C38 C33 C32 . . 120.3(3) ?
    C35 C34 C33 . . 121.1(3) ?
    C35 C34 H34 . . 119.4 ?
    C33 C34 H34 . . 119.4 ?
    C34 C35 C36 . . 119.8(4) ?
    C34 C35 H35 . . 120.1 ?
    C36 C35 H35 . . 120.1 ?
    C37 C36 C35 . . 119.6(3) ?
    C37 C36 H36 . . 120.2 ?
    C35 C36 H36 . . 120.2 ?
    C36 C37 C38 . . 120.5(3) ?
    C36 C37 H37 . . 119.8 ?
    C38 C37 H37 . . 119.8 ?
    C37 C38 C33 . . 120.5(4) ?
    C37 C38 H38 . . 119.7 ?
    C33 C38 H38 . . 119.7 ?
    C32 C39 N4 . . 108.7(3) ?
    C32 C39 C40 . . 128.6(3) ?
    N4 C39 C40 . . 122.5(3) ?
    C45 C40 C41 . . 118.9(3) ?
    C45 C40 C39 . . 120.4(3) ?
    C41 C40 C39 . . 120.7(3) ?
    C42 C41 C40 . . 119.8(3) ?
    C42 C41 H41 . . 120.1 ?
    C40 C41 H41 . . 120.1 ?
    C43 C42 C41 . . 121.2(3) ?
    C43 C42 H42 . . 119.4 ?
    C41 C42 H42 . . 119.4 ?
    C42 C43 C44 . . 119.5(3) ?
    C42 C43 H43 . . 120.3 ?
    C44 C43 H43 . . 120.3 ?
    C43 C44 C45 . . 119.9(4) ?
    C43 C44 H44 . . 120.1 ?
    C45 C44 H44 . . 120.1 ?
    C40 C45 C44 . . 120.8(3) ?
    C40 C45 H45 . . 119.6 ?
    C44 C45 H45 . . 119.6 ?
    C51 C46 C47 . . 123.0(3) ?
    C51 C46 N4 . . 119.0(3) ?
    C47 C46 N4 . . 118.0(3) ?
    C48 C47 C46 . . 117.8(3) ?
    C48 C47 C52 . . 120.7(3) ?
    C46 C47 C52 . . 121.4(3) ?
    C47 C48 C49 . . 121.6(3) ?
    C47 C48 H48 . . 119.2 ?
    C49 C48 H48 . . 119.2 ?
    C50 C49 C48 . . 118.2(3) ?
    C50 C49 C53 . . 121.1(4) ?
    C48 C49 C53 . . 120.7(4) ?
    C49 C50 C51 . . 122.9(4) ?
    C49 C50 H50 . . 118.6 ?
    C51 C50 H50 . . 118.6 ?
    C46 C51 C50 . . 116.4(3) ?
    C46 C51 C54 . . 122.3(3) ?
    C50 C51 C54 . . 121.2(3) ?
    C47 C52 H52A . . 109.5 ?
    C47 C52 H52B . . 109.5 ?
    H52A C52 H52B . . 109.5 ?
    C47 C52 H52C . . 109.5 ?
    H52A C52 H52C . . 109.5 ?
    H52B C52 H52C . . 109.5 ?
    C49 C53 H53A . . 109.5 ?
    C49 C53 H53B . . 109.5 ?
    H53A C53 H53B . . 109.5 ?
    C49 C53 H53C . . 109.5 ?
    H53A C53 H53C . . 109.5 ?
    H53B C53 H53C . . 109.5 ?
    C51 C54 H54A . . 109.5 ?
    C51 C54 H54B . . 109.5 ?
    H54A C54 H54B . . 109.5 ?
    C51 C54 H54C . . 109.5 ?
    H54A C54 H54C . . 109.5 ?
    H54B C54 H54C . . 109.5 ?
    N6 C55 N5 . . 106.6(3) ?
    N6 C55 B3 . . 131.6(3) ?
    N5 C55 B3 . . 121.8(3) ?
    N8 C56 N7 . . 105.8(3) ?
    N8 C56 B3 . . 131.4(3) ?
    N7 C56 B3 . . 122.7(3) ?
    C62 C57 C58 . . 117.3(3) ?
    C62 C57 B4 . . 121.6(3) ?
    C58 C57 B4 . . 121.0(3) ?
    C59 C58 C57 . . 121.5(3) ?
    C59 C58 H58 . . 119.3 ?
    C57 C58 H58 . . 119.3 ?
    C58 C59 C60 . . 120.2(4) ?
    C58 C59 H59 . . 119.9 ?
    C60 C59 H59 . . 119.9 ?
    C59 C60 C61 . . 119.9(4) ?
    C59 C60 H60 . . 120.0 ?
    C61 C60 H60 . . 120.0 ?
    C60 C61 C62 . . 119.8(4) ?
    C60 C61 H61 . . 120.1 ?
    C62 C61 H61 . . 120.1 ?
    C57 C62 C61 . . 121.3(3) ?
    C57 C62 H62 . . 119.3 ?
    C61 C62 H62 . . 119.3 ?
    C70 C63 N5 . . 107.8(3) ?
    C70 C63 C64 . . 126.0(3) ?
    N5 C63 C64 . . 126.2(3) ?
    C65 C64 C69 . . 119.3(3) ?
    C65 C64 C63 . . 121.5(3) ?
    C69 C64 C63 . . 119.1(3) ?
    C66 C65 C64 . . 120.3(3) ?
    C66 C65 H65 . . 119.8 ?
    C64 C65 H65 . . 119.8 ?
    C67 C66 C65 . . 120.1(4) ?
    C67 C66 H66 . . 120.0 ?
    C65 C66 H66 . . 120.0 ?
    C68 C67 C66 . . 120.2(4) ?
    C68 C67 H67 . . 119.9 ?
    C66 C67 H67 . . 119.9 ?
    C67 C68 C69 . . 120.0(4) ?
    C67 C68 H68 . . 120.0 ?
    C69 C68 H68 . . 120.0 ?
    C64 C69 C68 . . 120.0(3) ?
    C64 C69 H69 . . 120.0 ?
    C68 C69 H69 . . 120.0 ?
    C63 C70 N6 . . 108.8(3) ?
    C63 C70 C71A . . 126.5(8) ?
    N6 C70 C71A . . 124.5(7) ?
    C63 C70 C71 . . 127.9(6) ?
    N6 C70 C71 . . 123.0(7) ?
    C72 C71 C76 . . 120.0 ?
    C72 C71 C70 . . 119.5(7) ?
    C76 C71 C70 . . 120.5(7) ?
    C71 C72 C73 . . 120.0 ?
    C71 C72 H72 . . 120.0 ?
    C73 C72 H72 . . 120.0 ?
    C74 C73 C72 . . 120.0 ?
    C74 C73 H73 . . 120.0 ?
    C72 C73 H73 . . 120.0 ?
    C73 C74 C75 . . 120.0 ?
    C73 C74 H74 . . 120.0 ?
    C75 C74 H74 . . 120.0 ?
    C76 C75 C74 . . 120.0 ?
    C76 C75 H75 . . 120.0 ?
    C74 C75 H75 . . 120.0 ?
    C75 C76 C71 . . 120.0 ?
    C75 C76 H76 . . 120.0 ?
    C71 C76 H76 . . 120.0 ?
    C76A C71A C72A . . 118.5(9) ?
    C76A C71A C70 . . 122.5(12) ?
    C72A C71A C70 . . 118.6(12) ?
    C71A C72A C73A . . 119.5(13) ?
    C71A C72A H72A . . 120.3 ?
    C73A C72A H72A . . 120.3 ?
    C74A C73A C72A . . 119.8(11) ?
    C74A C73A H73A . . 120.1 ?
    C72A C73A H73A . . 120.1 ?
    C73A C74A C75A . . 122.2(10) ?
    C73A C74A H74A . . 118.9 ?
    C75A C74A H74A . . 118.9 ?
    C74A C75A C76A . . 120.6(10) ?
    C74A C75A H75A . . 119.7 ?
    C76A C75A H75A . . 119.7 ?
    C75A C76A C71A . . 119.3(9) ?
    C75A C76A H76A . . 120.4 ?
    C71A C76A H76A . . 120.4 ?
    C82 C77 C78 . . 120.4(3) ?
    C82 C77 N6 . . 119.6(3) ?
    C78 C77 N6 . . 119.9(3) ?
    C79 C78 C77 . . 118.8(3) ?
    C79 C78 C83 . . 120.4(3) ?
    C77 C78 C83 . . 120.8(3) ?
    C78 C79 C80 . . 122.2(3) ?
    C78 C79 H79 . . 118.9 ?
    C80 C79 H79 . . 118.9 ?
    C81 C80 C79 . . 117.3(3) ?
    C81 C80 C84 . . 120.2(3) ?
    C79 C80 C84 . . 122.4(3) ?
    C82 C81 C80 . . 122.3(3) ?
    C82 C81 H81 . . 118.9 ?
    C80 C81 H81 . . 118.9 ?
    C81 C82 C77 . . 118.8(3) ?
    C81 C82 C85 . . 119.6(3) ?
    C77 C82 C85 . . 121.6(3) ?
    C78 C83 H83A . . 109.5 ?
    C78 C83 H83B . . 109.5 ?
    H83A C83 H83B . . 109.5 ?
    C78 C83 H83C . . 109.5 ?
    H83A C83 H83C . . 109.5 ?
    H83B C83 H83C . . 109.5 ?
    C80 C84 H84A . . 109.5 ?
    C80 C84 H84B . . 109.5 ?
    H84A C84 H84B . . 109.5 ?
    C80 C84 H84C . . 109.5 ?
    H84A C84 H84C . . 109.5 ?
    H84B C84 H84C . . 109.5 ?
    C82 C85 H85A . . 109.5 ?
    C82 C85 H85B . . 109.5 ?
    H85A C85 H85B . . 109.5 ?
    C82 C85 H85C . . 109.5 ?
    H85A C85 H85C . . 109.5 ?
    H85B C85 H85C . . 109.5 ?
    C93 C86 N7 . . 107.8(3) ?
    C93 C86 C87 . . 125.5(3) ?
    N7 C86 C87 . . 126.6(3) ?
    C92 C87 C88 . . 118.9(3) ?
    C92 C87 C86 . . 121.1(3) ?
    C88 C87 C86 . . 119.8(3) ?
    C89 C88 C87 . . 119.8(3) ?
    C89 C88 H88 . . 120.1 ?
    C87 C88 H88 . . 120.1 ?
    C90 C89 C88 . . 120.7(3) ?
    C90 C89 H89 . . 119.7 ?
    C88 C89 H89 . . 119.7 ?
    C89 C90 C91 . . 119.5(3) ?
    C89 C90 H90 . . 120.2 ?
    C91 C90 H90 . . 120.2 ?
    C90 C91 C92 . . 120.5(4) ?
    C90 C91 H91 . . 119.8 ?
    C92 C91 H91 . . 119.8 ?
    C91 C92 C87 . . 120.6(3) ?
    C91 C92 H92 . . 119.7 ?
    C87 C92 H92 . . 119.7 ?
    C86 C93 N8 . . 108.3(3) ?
    C86 C93 C94 . . 128.7(3) ?
    N8 C93 C94 . . 122.8(3) ?
    C99 C94 C95 . . 118.9(3) ?
    C99 C94 C93 . . 121.4(3) ?
    C95 C94 C93 . . 119.7(3) ?
    C96 C95 C94 . . 120.1(3) ?
    C96 C95 H95 . . 120.0 ?
    C94 C95 H95 . . 120.0 ?
    C97 C96 C95 . . 120.2(4) ?
    C97 C96 H96 . . 119.9 ?
    C95 C96 H96 . . 119.9 ?
    C98 C97 C96 . . 119.8(3) ?
    C98 C97 H97 . . 120.1 ?
    C96 C97 H97 . . 120.1 ?
    C97 C98 C99 . . 120.2(3) ?
    C97 C98 H98 . . 119.9 ?
    C99 C98 H98 . . 119.9 ?
    C94 C99 C98 . . 120.9(3) ?
    C94 C99 H99 . . 119.6 ?
    C98 C99 H99 . . 119.6 ?
    C101 C100 C105 . . 122.4(3) ?
    C101 C100 N8 . . 118.6(3) ?
    C105 C100 N8 . . 119.0(3) ?
    C102 C101 C100 . . 118.1(3) ?
    C102 C101 C106 . . 120.5(3) ?
    C100 C101 C106 . . 121.3(3) ?
    C103 C102 C101 . . 121.7(3) ?
    C103 C102 H102 . . 119.2 ?
    C101 C102 H102 . . 119.2 ?
    C102 C103 C104 . . 118.2(3) ?
    C102 C103 C107 . . 120.9(4) ?
    C104 C103 C107 . . 120.9(4) ?
    C103 C104 C105 . . 122.7(3) ?
    C103 C104 H104 . . 118.6 ?
    C105 C104 H104 . . 118.6 ?
    C104 C105 C100 . . 116.8(3) ?
    C104 C105 C108 . . 121.0(3) ?
    C100 C105 C108 . . 122.2(3) ?
    C101 C106 H10A . . 109.5 ?
    C101 C106 H10B . . 109.5 ?
    H10A C106 H10B . . 109.5 ?
    C101 C106 H10C . . 109.5 ?
    H10A C106 H10C . . 109.5 ?
    H10B C106 H10C . . 109.5 ?
    C103 C107 H10D . . 109.5 ?
    C103 C107 H10E . . 109.5 ?
    H10D C107 H10E . . 109.5 ?
    C103 C107 H10F . . 109.5 ?
    H10D C107 H10F . . 109.5 ?
    H10E C107 H10F . . 109.5 ?
    C105 C108 H10G . . 109.5 ?
    C105 C108 H10H . . 109.5 ?
    H10G C108 H10H . . 109.5 ?
    C105 C108 H10I . . 109.5 ?
    H10G C108 H10I . . 109.5 ?
    H10H C108 H10I . . 109.5 ?
    C1 N1 C9 . . 107.7(3) ?
    C1 N1 B2 . . 123.3(3) ?
    C9 N1 B2 . . 129.0(3) ?
    C1 N2 C16 . . 109.8(3) ?
    C1 N2 C23 . . 126.2(3) ?
    C16 N2 C23 . . 123.8(3) ?
    C2 N3 C32 . . 107.9(2) ?
    C2 N3 B2 . . 122.5(3) ?
    C32 N3 B2 . . 129.5(3) ?
    C39 N4 C2 . . 110.1(3) ?
    C39 N4 C46 . . 125.2(3) ?
    C2 N4 C46 . . 124.5(3) ?
    C55 N5 C63 . . 107.4(3) ?
    C55 N5 B4 . . 123.6(3) ?
    C63 N5 B4 . . 128.9(3) ?
    C55 N6 C70 . . 109.3(3) ?
    C55 N6 C77 . . 126.5(3) ?
    C70 N6 C77 . . 124.1(3) ?
    C56 N7 C86 . . 107.5(3) ?
    C56 N7 B4 . . 122.9(3) ?
    C86 N7 B4 . . 129.6(3) ?
    C93 N8 C56 . . 110.6(3) ?
    C93 N8 C100 . . 124.6(3) ?
    C56 N8 C100 . . 124.8(3) ?



