data_global
_audit_creation_method                  'APEX3 v2018.1-0'

_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_rei1241m
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C66 H59 B2 Cl F6 N4 O'
_chemical_formula_iupac                 ?
_chemical_formula_weight                1095.24

_chemical_melting_point                 ?

_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               'P 1 21/n 1'
_space_group_name_Hall                  '-P 2yn'
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                          19.6907(6)
_cell_length_b                          14.3623(3)
_cell_length_c                          19.9646(6)
_cell_angle_alpha                       90
_cell_angle_beta                        98.5582(12)
_cell_angle_gamma                       90
_cell_volume                            5583.2(3)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           5706
_cell_measurement_theta_min             2.5037
_cell_measurement_theta_max             26.8233
_cell_measurement_temperature           100.(2)

_exptl_crystal_description              plate
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.240
_exptl_crystal_size_mid                 0.200
_exptl_crystal_size_min                 0.040
_exptl_crystal_density_diffrn           1.303
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    2288

_exptl_absorpt_coefficient_mu           0.137
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min         0.89
_exptl_absorpt_correction_T_max         0.99

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100.(2)

_diffrn_source                          'Incoatec microfocus source'
_diffrn_source_type                     'Bruker D8 Quest'

_diffrn_radiation_type                  MoK\a
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         'Multilayer Mirror'

_diffrn_measurement_device_type         'Photon II CPADs detector'
_diffrn_measurement_method              'phi and omega scans'

_diffrn_detector_area_resol_mean        7.4074

_diffrn_reflns_number                   72695
_diffrn_reflns_av_R_equivalents         0.1276
_diffrn_reflns_av_unetI/netI            0.0999
_diffrn_reflns_theta_min                2.50
_diffrn_reflns_theta_max                27.88
_diffrn_reflns_theta_full               27.88
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full    0.998
_diffrn_reflns_limit_h_min              -25
_diffrn_reflns_limit_h_max              25
_diffrn_reflns_limit_k_min              -18
_diffrn_reflns_limit_k_max              13
_diffrn_reflns_limit_l_min              -26
_diffrn_reflns_limit_l_max              26

_refine_special_details                 
;
;

_reflns_number_total                    13283
_reflns_number_gt                       7864
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.1436
_refine_ls_R_factor_gt                  0.0759
_refine_ls_wR_factor_gt                 0.1394
_refine_ls_wR_factor_ref                0.1689
_refine_ls_goodness_of_fit_ref          1.066
_refine_ls_restrained_S_all             1.064
_refine_ls_number_reflns                13283
_refine_ls_number_parameters            778
_refine_ls_number_restraints            224
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           mixed
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0348P)²+7.9032P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          mixed
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.008
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.533
_refine_diff_density_min                -0.454
_refine_ls_extinction_method            'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef              0.0029(3)

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'
    F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Cl Cl 0.1484 0.1585
     'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection              'APEX3 (Bruker AXS Inc., 2018)'
_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-2017/1 (Sheldrick, 2017)'
_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 0.22672(18) 0.3984(2) 0.56297(18) 0.0204(7) Uani d . . . 1.0 . .
    B B2 0.35017(19) 0.2646(2) 0.63296(19) 0.0232(8) Uani d . . . 1.0 . .
    H H1B 0.3981(17) 0.237(2) 0.6179(16) 0.035(9) Uiso d . . . 1.0 . .
    C C1 0.34801(15) 0.37538(19) 0.63676(15) 0.0199(6) Uani d . . . 1.0 . .
    C C2 0.37448(15) 0.52308(18) 0.66602(15) 0.0188(6) Uani d . . . 1.0 . .
    C C3 0.31274(15) 0.52297(19) 0.62547(15) 0.0184(6) Uani d . . . 1.0 . .
    C C4 0.27548(15) 0.60780(19) 0.59709(15) 0.0209(6) Uani d . . . 1.0 . .
    C C5 0.29953(18) 0.6517(2) 0.54331(16) 0.0300(8) Uani d . . . 1.0 . .
    H H5 0.336183 0.624858 0.523915 0.036 Uiso calc U . R 1.0 . .
    C C6 0.2701(2) 0.7349(2) 0.51771(19) 0.0402(9) Uani d . . . 1.0 . .
    H H6 0.285759 0.763641 0.479987 0.048 Uiso calc U . R 1.0 . .
    C C7 0.21851(19) 0.7755(2) 0.54678(19) 0.0404(10) Uani d . . . 1.0 . .
    H H7 0.199118 0.832867 0.529743 0.048 Uiso calc U . R 1.0 . .
    C C8 0.19497(17) 0.7330(2) 0.6005(2) 0.0362(9) Uani d . . . 1.0 . .
    H H8 0.15924 0.761271 0.620519 0.043 Uiso calc U . R 1.0 . .
    C C9 0.22292(16) 0.6489(2) 0.62606(17) 0.0263(7) Uani d . . . 1.0 . .
    H H9 0.206167 0.619747 0.663068 0.032 Uiso calc U . R 1.0 . .
    C C10 0.41072(15) 0.60031(18) 0.70533(15) 0.0181(6) Uani d . . . 1.0 . .
    C C11 0.37420(16) 0.65492(19) 0.74507(16) 0.0231(7) Uani d . . . 1.0 . .
    H H11 0.326626 0.643714 0.744896 0.028 Uiso calc U . R 1.0 . .
    C C12 0.40665(17) 0.7256(2) 0.78498(16) 0.0286(7) Uani d . . . 1.0 . .
    H H12 0.381216 0.762659 0.81189 0.034 Uiso calc U . R 1.0 . .
    C C13 0.47571(17) 0.7423(2) 0.78572(17) 0.0301(8) Uani d . . . 1.0 . .
    H H13 0.498043 0.790251 0.813524 0.036 Uiso calc U . R 1.0 . .
    C C14 0.51229(16) 0.6890(2) 0.74580(18) 0.0291(8) Uani d . . . 1.0 . .
    H H14 0.559753 0.700957 0.745906 0.035 Uiso calc U . R 1.0 . .
    C C15 0.48053(16) 0.61849(19) 0.70578(16) 0.0238(7) Uani d . . . 1.0 . .
    H H15 0.506139 0.582287 0.678519 0.029 Uiso calc U . R 1.0 . .
    C C16 0.46556(15) 0.40320(19) 0.69901(15) 0.0197(6) Uani d . . . 1.0 . .
    C C17 0.51264(16) 0.39186(19) 0.65378(16) 0.0228(7) Uani d . . . 1.0 . .
    C C18 0.58000(17) 0.3730(2) 0.68049(17) 0.0282(7) Uani d . . . 1.0 . .
    H H18 0.612576 0.363732 0.65048 0.034 Uiso calc U . R 1.0 . .
    C C19 0.60169(16) 0.3673(2) 0.74989(18) 0.0283(7) Uani d . . . 1.0 . .
    C C20 0.55347(16) 0.3804(2) 0.79344(17) 0.0255(7) Uani d . . . 1.0 . .
    H H20 0.567806 0.376702 0.840948 0.031 Uiso calc U . R 1.0 . .
    C C21 0.48491(15) 0.39868(19) 0.76919(15) 0.0206(6) Uani d . . . 1.0 . .
    C C22 0.43408(16) 0.4158(2) 0.81694(16) 0.0255(7) Uani d . . . 1.0 . .
    H H22A 0.452544 0.391833 0.861938 0.038 Uiso calc U . R 1.0 . .
    H H22B 0.390896 0.383874 0.800188 0.038 Uiso calc U . R 1.0 . .
    H H22C 0.425644 0.482802 0.819853 0.038 Uiso calc U . R 1.0 . .
    C C23 0.67602(18) 0.3478(3) 0.7779(2) 0.0463(10) Uani d . . . 1.0 . .
    H H23A 0.697746 0.314226 0.743966 0.069 Uiso calc U . R 1.0 . .
    H H23B 0.678303 0.309791 0.818931 0.069 Uiso calc U . R 1.0 . .
    H H23C 0.700153 0.406767 0.788906 0.069 Uiso calc U . R 1.0 . .
    C C24 0.49181(18) 0.4025(2) 0.57819(17) 0.0336(8) Uani d . . . 1.0 . .
    H H24A 0.46235 0.350239 0.560855 0.05 Uiso calc U . R 1.0 . .
    H H24B 0.532948 0.403203 0.555961 0.05 Uiso calc U . R 1.0 . .
    H H24C 0.466612 0.461055 0.568753 0.05 Uiso calc U . R 1.0 . .
    C C25 0.28467(15) 0.23270(19) 0.58212(15) 0.0199(6) Uani d . . . 1.0 . .
    C C26 0.20669(15) 0.14262(19) 0.51870(15) 0.0200(6) Uani d . . . 1.0 . .
    C C27 0.18119(15) 0.23048(19) 0.51834(15) 0.0191(6) Uani d . . . 1.0 . .
    C C28 0.11432(16) 0.26076(18) 0.48077(15) 0.0213(7) Uani d . . . 1.0 . .
    C C29 0.10993(17) 0.29780(19) 0.41610(16) 0.0266(7) Uani d . . . 1.0 . .
    H H29 0.150599 0.307205 0.39667 0.032 Uiso calc U . R 1.0 . .
    C C30 0.04691(18) 0.3212(2) 0.37963(17) 0.0322(8) Uani d . . . 1.0 . .
    H H30 0.04448 0.346866 0.335489 0.039 Uiso calc U . R 1.0 . .
    C C31 -0.01260(18) 0.3071(2) 0.40742(19) 0.0366(9) Uani d . . . 1.0 . .
    H H31 -0.055902 0.322931 0.382335 0.044 Uiso calc U . R 1.0 . .
    C C32 -0.00892(17) 0.2701(2) 0.47169(19) 0.0334(8) Uani d . . . 1.0 . .
    H H32 -0.049788 0.260313 0.490722 0.04 Uiso calc U . R 1.0 . .
    C C33 0.05417(16) 0.2470(2) 0.50854(18) 0.0281(7) Uani d . . . 1.0 . .
    H H33 0.056431 0.221866 0.552815 0.034 Uiso calc U . R 1.0 . .
    C C34 0.17628(17) 0.05880(19) 0.48345(16) 0.0261(7) Uani d . . . 1.0 . .
    C C35 0.11284(18) 0.0262(2) 0.4965(2) 0.0370(9) Uani d . . . 1.0 . .
    H H35 0.091255 0.0551 0.530597 0.044 Uiso calc U . R 1.0 . .
    C C36 0.0810(2) -0.0482(2) 0.4601(2) 0.0506(12) Uani d . . . 1.0 . .
    H H36 0.037504 -0.069358 0.46913 0.061 Uiso calc U . R 1.0 . .
    C C37 0.1116(2) -0.0911(2) 0.4115(2) 0.0539(13) Uani d . . . 1.0 . .
    H H37 0.089381 -0.141734 0.386574 0.065 Uiso calc U . R 1.0 . .
    C C38 0.1750(2) -0.0609(2) 0.3985(2) 0.0513(12) Uani d . . . 1.0 . .
    H H38 0.196503 -0.091091 0.364863 0.062 Uiso calc U . R 1.0 . .
    C C39 0.2073(2) 0.0136(2) 0.43446(17) 0.0347(8) Uani d . . . 1.0 . .
    H H39 0.250964 0.033827 0.425483 0.042 Uiso calc U . R 1.0 . .
    C C40 0.31650(15) 0.06586(18) 0.56914(15) 0.0197(6) Uani d . . . 1.0 . .
    C C41 0.30217(15) -0.00411(19) 0.61352(15) 0.0188(6) Uani d . . . 1.0 . .
    C C42 0.34375(16) -0.0823(2) 0.61963(16) 0.0244(7) Uani d . . . 1.0 . .
    H H42 0.334656 -0.130643 0.649515 0.029 Uiso calc U . R 1.0 . .
    C C43 0.39805(16) -0.0922(2) 0.58367(17) 0.0280(7) Uani d . . . 1.0 . .
    C C44 0.41009(17) -0.0216(2) 0.53962(18) 0.0325(8) Uani d . . . 1.0 . .
    H H44 0.44711 -0.028128 0.514412 0.039 Uiso calc U . R 1.0 . .
    C C45 0.37008(17) 0.0583(2) 0.53093(16) 0.0258(7) Uani d . . . 1.0 . .
    C C46 0.3841(2) 0.1329(2) 0.48123(19) 0.0384(9) Uani d . . . 1.0 . .
    H H46A 0.340488 0.157483 0.45796 0.058 Uiso calc U . R 1.0 . .
    H H46B 0.410352 0.106045 0.447884 0.058 Uiso calc U . R 1.0 . .
    H H46C 0.410634 0.183351 0.505654 0.058 Uiso calc U . R 1.0 . .
    C C47 0.44259(19) -0.1785(2) 0.5912(2) 0.0464(10) Uani d . . . 1.0 . .
    H H47A 0.485995 -0.164571 0.620279 0.07 Uiso calc U . R 1.0 . .
    H H47B 0.451983 -0.198298 0.546466 0.07 Uiso calc U . R 1.0 . .
    H H47C 0.418652 -0.228426 0.611566 0.07 Uiso calc U . R 1.0 . .
    C C48 0.24372(16) 0.0045(2) 0.65388(17) 0.0279(7) Uani d . . . 1.0 . .
    H H48A 0.239535 -0.053332 0.678985 0.042 Uiso calc U . R 1.0 . .
    H H48B 0.200916 0.016002 0.623127 0.042 Uiso calc U . R 1.0 . .
    H H48C 0.252638 0.056459 0.685798 0.042 Uiso calc U . R 1.0 . .
    C C49 0.16261(15) 0.42853(18) 0.59912(15) 0.0187(6) Uani d . . . 1.0 . .
    C C50 0.09656(15) 0.44429(19) 0.56374(16) 0.0216(7) Uani d . . . 1.0 . .
    H H50 0.089299 0.439197 0.515759 0.026 Uiso calc U . R 1.0 . .
    C C51 0.04130(16) 0.4671(2) 0.59675(17) 0.0265(7) Uani d . . . 1.0 . .
    H H51 -0.003051 0.475451 0.571327 0.032 Uiso calc U . R 1.0 . .
    C C52 0.05064(17) 0.4778(2) 0.66612(17) 0.0270(7) Uani d . . . 1.0 . .
    H H52 0.013076 0.494246 0.688565 0.032 Uiso calc U . R 1.0 . .
    C C53 0.11520(17) 0.4643(2) 0.70273(16) 0.0262(7) Uani d . . . 1.0 . .
    H H53 0.122355 0.472546 0.750476 0.031 Uiso calc U . R 1.0 . .
    C C54 0.16994(16) 0.4385(2) 0.66946(16) 0.0229(7) Uani d . . . 1.0 . .
    H H54 0.213598 0.4273 0.695534 0.028 Uiso calc U . R 1.0 . .
    C C55 0.23025(15) 0.43812(18) 0.48695(15) 0.0195(6) Uani d . . . 1.0 . .
    C C56 0.27472(15) 0.3960(2) 0.44803(16) 0.0232(7) Uani d . . . 1.0 . .
    H H56 0.301272 0.344263 0.466336 0.028 Uiso calc U . R 1.0 . .
    C C57 0.28176(16) 0.4269(2) 0.38332(16) 0.0248(7) Uani d . . . 1.0 . .
    C C58 0.24373(16) 0.5025(2) 0.35579(16) 0.0275(7) Uani d . . . 1.0 . .
    H H58 0.247612 0.523732 0.311464 0.033 Uiso calc U . R 1.0 . .
    C C59 0.19974(16) 0.5467(2) 0.39411(16) 0.0237(7) Uani d . . . 1.0 . .
    C C60 0.19333(16) 0.51538(19) 0.45864(15) 0.0221(7) Uani d . . . 1.0 . .
    H H60 0.163304 0.546997 0.484056 0.027 Uiso calc U . R 1.0 . .
    C C61 0.16155(18) 0.6302(2) 0.36415(17) 0.0308(8) Uani d . . . 1.0 . .
    C C62 0.32942(18) 0.3765(2) 0.34529(18) 0.0330(8) Uani d . . . 1.0 . .
    O O1 0.0539(6) 0.3522(8) 0.1110(6) 0.087(2) Uani d U P D 0.545(12) A 1
    C C63 0.0259(8) 0.3710(10) 0.1766(8) 0.075(2) Uani d U P D 0.545(12) A 1
    H H63A -0.022261 0.392957 0.167082 0.09 Uiso calc U P R 0.545(12) A 1
    H H63B 0.027393 0.313775 0.204433 0.09 Uiso calc U P R 0.545(12) A 1
    C C64 0.0689(6) 0.4413(9) 0.2111(6) 0.083(2) Uani d U P D 0.545(12) A 1
    H H64A 0.079567 0.425509 0.259824 0.1 Uiso calc U P R 0.545(12) A 1
    H H64B 0.044591 0.50182 0.207014 0.1 Uiso calc U P R 0.545(12) A 1
    C C65 0.1331(7) 0.4487(9) 0.1819(7) 0.094(3) Uani d U P D 0.545(12) A 1
    H H65A 0.136992 0.511008 0.161572 0.112 Uiso calc U P R 0.545(12) A 1
    H H65B 0.173376 0.438699 0.217212 0.112 Uiso calc U P R 0.545(12) A 1
    C C66 0.1295(8) 0.3779(13) 0.1312(9) 0.090(2) Uani d U P D 0.545(12) A 1
    H H66A 0.156255 0.322639 0.149179 0.108 Uiso calc U P R 0.545(12) A 1
    H H66B 0.148809 0.401221 0.091258 0.108 Uiso calc U P R 0.545(12) A 1
    O O1A 0.1274(7) 0.3587(11) 0.1223(7) 0.097(2) Uani d U P D 0.455(12) A 2
    C C63A 0.0504(10) 0.3748(18) 0.1117(10) 0.089(3) Uani d U P D 0.455(12) A
     2
    H H63C 0.038271 0.429007 0.081681 0.107 Uiso calc U P R 0.455(12) A 2
    H H63D 0.025935 0.319345 0.09082 0.107 Uiso calc U P R 0.455(12) A 2
    C C64A 0.0319(9) 0.3917(15) 0.1770(10) 0.086(3) Uani d U P D 0.455(12) A 2
    H H64C 0.003028 0.339948 0.189467 0.104 Uiso calc U P R 0.455(12) A 2
    H H64D 0.004784 0.449922 0.175998 0.104 Uiso calc U P R 0.455(12) A 2
    C C65A 0.0942(7) 0.4000(10) 0.2278(5) 0.074(2) Uani d U P D 0.455(12) A 2
    H H65C 0.090723 0.453823 0.258101 0.088 Uiso calc U P R 0.455(12) A 2
    H H65D 0.101561 0.342755 0.255632 0.088 Uiso calc U P R 0.455(12) A 2
    C C66A 0.1492(8) 0.4132(11) 0.1882(7) 0.086(3) Uani d U P D 0.455(12) A 2
    H H66C 0.193027 0.388717 0.212622 0.104 Uiso calc U P R 0.455(12) A 2
    H H66D 0.155099 0.480094 0.178561 0.104 Uiso calc U P R 0.455(12) A 2
    Cl Cl1 0.34156(5) 0.21668(6) 0.72010(4) 0.0403(2) Uani d . . . 1.0 . .
    F F1 0.11773(11) 0.66436(14) 0.40246(11) 0.0481(6) Uani d . . . 1.0 . .
    F F2 0.20316(12) 0.70055(13) 0.35393(12) 0.0506(6) Uani d . . . 1.0 . .
    F F3 0.12511(14) 0.61276(15) 0.30338(12) 0.0627(7) Uani d . . . 1.0 . .
    F F4 0.33638(12) 0.41557(15) 0.28641(11) 0.0532(6) Uani d . . . 1.0 . .
    F F5 0.31062(13) 0.28825(15) 0.33240(13) 0.0609(7) Uani d . . . 1.0 . .
    F F6 0.39259(11) 0.37091(18) 0.38001(12) 0.0574(7) Uani d . . . 1.0 . .
    N N1 0.29617(12) 0.42996(15) 0.60821(12) 0.0184(5) Uani d . . . 1.0 . .
    N N2 0.39651(12) 0.43064(15) 0.67145(12) 0.0187(5) Uani d . . . 1.0 . .
    N N3 0.23040(12) 0.28627(15) 0.55756(12) 0.0180(5) Uani d . . . 1.0 . .
    N N4 0.27133(13) 0.14494(15) 0.55809(12) 0.0195(5) 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 N1 . 1.589(4) ?
    B1 C49 . 1.604(4) ?
    B1 N3 . 1.616(4) ?
    B1 C55 . 1.633(5) ?
    B2 C25 . 1.586(5) ?
    B2 C1 . 1.594(4) ?
    B2 Cl1 . 1.902(4) ?
    B2 H1B . 1.10(3) ?
    C1 N1 . 1.345(4) ?
    C1 N2 . 1.351(4) ?
    C2 C3 . 1.357(4) ?
    C2 N2 . 1.396(3) ?
    C2 C10 . 1.479(4) ?
    C3 N1 . 1.406(3) ?
    C3 C4 . 1.490(4) ?
    C4 C5 . 1.388(4) ?
    C4 C9 . 1.390(4) ?
    C5 C6 . 1.391(5) ?
    C5 H5 . 0.95 ?
    C6 C7 . 1.373(5) ?
    C6 H6 . 0.95 ?
    C7 C8 . 1.374(5) ?
    C7 H7 . 0.95 ?
    C8 C9 . 1.392(4) ?
    C8 H8 . 0.95 ?
    C9 H9 . 0.95 ?
    C10 C11 . 1.390(4) ?
    C10 C15 . 1.398(4) ?
    C11 C12 . 1.387(4) ?
    C11 H11 . 0.95 ?
    C12 C13 . 1.379(5) ?
    C12 H12 . 0.95 ?
    C13 C14 . 1.383(5) ?
    C13 H13 . 0.95 ?
    C14 C15 . 1.380(4) ?
    C14 H14 . 0.95 ?
    C15 H15 . 0.95 ?
    C16 C17 . 1.397(4) ?
    C16 C21 . 1.398(4) ?
    C16 N2 . 1.444(4) ?
    C17 C18 . 1.381(4) ?
    C17 C24 . 1.511(4) ?
    C18 C19 . 1.390(5) ?
    C18 H18 . 0.95 ?
    C19 C20 . 1.392(4) ?
    C19 C23 . 1.513(5) ?
    C20 C21 . 1.390(4) ?
    C20 H20 . 0.95 ?
    C21 C22 . 1.502(4) ?
    C22 H22A . 0.98 ?
    C22 H22B . 0.98 ?
    C22 H22C . 0.98 ?
    C23 H23A . 0.98 ?
    C23 H23B . 0.98 ?
    C23 H23C . 0.98 ?
    C24 H24A . 0.98 ?
    C24 H24B . 0.98 ?
    C24 H24C . 0.98 ?
    C25 N3 . 1.349(4) ?
    C25 N4 . 1.360(3) ?
    C26 C27 . 1.358(4) ?
    C26 N4 . 1.394(4) ?
    C26 C34 . 1.476(4) ?
    C27 N3 . 1.403(4) ?
    C27 C28 . 1.480(4) ?
    C28 C29 . 1.387(4) ?
    C28 C33 . 1.394(4) ?
    C29 C30 . 1.383(4) ?
    C29 H29 . 0.95 ?
    C30 C31 . 1.384(5) ?
    C30 H30 . 0.95 ?
    C31 C32 . 1.381(5) ?
    C31 H31 . 0.95 ?
    C32 C33 . 1.386(4) ?
    C32 H32 . 0.95 ?
    C33 H33 . 0.95 ?
    C34 C39 . 1.388(5) ?
    C34 C35 . 1.395(5) ?
    C35 C36 . 1.388(5) ?
    C35 H35 . 0.95 ?
    C36 C37 . 1.364(6) ?
    C36 H36 . 0.95 ?
    C37 C38 . 1.382(6) ?
    C37 H37 . 0.95 ?
    C38 C39 . 1.389(5) ?
    C38 H38 . 0.95 ?
    C39 H39 . 0.95 ?
    C40 C45 . 1.395(4) ?
    C40 C41 . 1.396(4) ?
    C40 N4 . 1.439(3) ?
    C41 C42 . 1.384(4) ?
    C41 C48 . 1.505(4) ?
    C42 C43 . 1.381(4) ?
    C42 H42 . 0.95 ?
    C43 C44 . 1.385(5) ?
    C43 C47 . 1.513(4) ?
    C44 C45 . 1.388(4) ?
    C44 H44 . 0.95 ?
    C45 C46 . 1.513(4) ?
    C46 H46A . 0.98 ?
    C46 H46B . 0.98 ?
    C46 H46C . 0.98 ?
    C47 H47A . 0.98 ?
    C47 H47B . 0.98 ?
    C47 H47C . 0.98 ?
    C48 H48A . 0.98 ?
    C48 H48B . 0.98 ?
    C48 H48C . 0.98 ?
    C49 C54 . 1.397(4) ?
    C49 C50 . 1.403(4) ?
    C50 C51 . 1.393(4) ?
    C50 H50 . 0.95 ?
    C51 C52 . 1.378(4) ?
    C51 H51 . 0.95 ?
    C52 C53 . 1.383(4) ?
    C52 H52 . 0.95 ?
    C53 C54 . 1.398(4) ?
    C53 H53 . 0.95 ?
    C54 H54 . 0.95 ?
    C55 C56 . 1.392(4) ?
    C55 C60 . 1.399(4) ?
    C56 C57 . 1.392(4) ?
    C56 H56 . 0.95 ?
    C57 C58 . 1.385(4) ?
    C57 C62 . 1.481(4) ?
    C58 C59 . 1.392(4) ?
    C58 H58 . 0.95 ?
    C59 C60 . 1.388(4) ?
    C59 C61 . 1.492(4) ?
    C60 H60 . 0.95 ?
    C61 F1 . 1.329(4) ?
    C61 F2 . 1.336(4) ?
    C61 F3 . 1.338(4) ?
    C62 F4 . 1.328(4) ?
    C62 F6 . 1.333(4) ?
    C62 F5 . 1.334(4) ?
    O1 C63 . 1.519(11) ?
    O1 C66 . 1.530(12) ?
    C63 C64 . 1.427(12) ?
    C63 H63A . 0.99 ?
    C63 H63B . 0.99 ?
    C64 C65 . 1.473(15) ?
    C64 H64A . 0.99 ?
    C64 H64B . 0.99 ?
    C65 C66 . 1.430(13) ?
    C65 H65A . 0.99 ?
    C65 H65B . 0.99 ?
    C66 H66A . 0.99 ?
    C66 H66B . 0.99 ?
    O1A C63A . 1.517(13) ?
    O1A C66A . 1.537(13) ?
    C63A C64A . 1.425(15) ?
    C63A H63C . 0.99 ?
    C63A H63D . 0.99 ?
    C64A C65A . 1.477(16) ?
    C64A H64C . 0.99 ?
    C64A H64D . 0.99 ?
    C65A C66A . 1.446(14) ?
    C65A H65C . 0.99 ?
    C65A H65D . 0.99 ?
    C66A H66C . 0.99 ?
    C66A H66D . 0.99 ?

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
    N1 B1 C49 . . 109.6(2) ?
    N1 B1 N3 . . 106.2(2) ?
    C49 B1 N3 . . 110.2(2) ?
    N1 B1 C55 . . 106.0(2) ?
    C49 B1 C55 . . 118.0(3) ?
    N3 B1 C55 . . 106.1(2) ?
    C25 B2 C1 . . 107.1(3) ?
    C25 B2 Cl1 . . 107.8(2) ?
    C1 B2 Cl1 . . 108.1(2) ?
    C25 B2 H1B . . 111.7(17) ?
    C1 B2 H1B . . 113.3(17) ?
    Cl1 B2 H1B . . 108.5(17) ?
    N1 C1 N2 . . 108.0(2) ?
    N1 C1 B2 . . 125.9(3) ?
    N2 C1 B2 . . 126.1(3) ?
    C3 C2 N2 . . 106.6(2) ?
    C3 C2 C10 . . 129.5(3) ?
    N2 C2 C10 . . 123.5(3) ?
    C2 C3 N1 . . 107.6(2) ?
    C2 C3 C4 . . 125.0(3) ?
    N1 C3 C4 . . 126.9(3) ?
    C5 C4 C9 . . 119.3(3) ?
    C5 C4 C3 . . 117.4(3) ?
    C9 C4 C3 . . 123.0(3) ?
    C4 C5 C6 . . 120.2(3) ?
    C4 C5 H5 . . 119.9 ?
    C6 C5 H5 . . 119.9 ?
    C7 C6 C5 . . 120.2(3) ?
    C7 C6 H6 . . 119.9 ?
    C5 C6 H6 . . 119.9 ?
    C6 C7 C8 . . 119.9(3) ?
    C6 C7 H7 . . 120.0 ?
    C8 C7 H7 . . 120.0 ?
    C7 C8 C9 . . 120.7(3) ?
    C7 C8 H8 . . 119.7 ?
    C9 C8 H8 . . 119.7 ?
    C4 C9 C8 . . 119.6(3) ?
    C4 C9 H9 . . 120.2 ?
    C8 C9 H9 . . 120.2 ?
    C11 C10 C15 . . 118.9(3) ?
    C11 C10 C2 . . 118.4(3) ?
    C15 C10 C2 . . 122.7(3) ?
    C12 C11 C10 . . 120.5(3) ?
    C12 C11 H11 . . 119.7 ?
    C10 C11 H11 . . 119.7 ?
    C13 C12 C11 . . 120.2(3) ?
    C13 C12 H12 . . 119.9 ?
    C11 C12 H12 . . 119.9 ?
    C12 C13 C14 . . 119.7(3) ?
    C12 C13 H13 . . 120.2 ?
    C14 C13 H13 . . 120.2 ?
    C15 C14 C13 . . 120.7(3) ?
    C15 C14 H14 . . 119.7 ?
    C13 C14 H14 . . 119.7 ?
    C14 C15 C10 . . 120.1(3) ?
    C14 C15 H15 . . 120.0 ?
    C10 C15 H15 . . 120.0 ?
    C17 C16 C21 . . 122.3(3) ?
    C17 C16 N2 . . 117.6(3) ?
    C21 C16 N2 . . 119.7(3) ?
    C18 C17 C16 . . 117.7(3) ?
    C18 C17 C24 . . 120.5(3) ?
    C16 C17 C24 . . 121.7(3) ?
    C17 C18 C19 . . 122.1(3) ?
    C17 C18 H18 . . 118.9 ?
    C19 C18 H18 . . 118.9 ?
    C18 C19 C20 . . 118.5(3) ?
    C18 C19 C23 . . 121.1(3) ?
    C20 C19 C23 . . 120.4(3) ?
    C21 C20 C19 . . 121.7(3) ?
    C21 C20 H20 . . 119.2 ?
    C19 C20 H20 . . 119.2 ?
    C20 C21 C16 . . 117.6(3) ?
    C20 C21 C22 . . 121.0(3) ?
    C16 C21 C22 . . 121.4(3) ?
    C21 C22 H22A . . 109.5 ?
    C21 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    C21 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
    C19 C23 H23A . . 109.5 ?
    C19 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    C19 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    C17 C24 H24A . . 109.5 ?
    C17 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    C17 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    N3 C25 N4 . . 107.4(2) ?
    N3 C25 B2 . . 126.4(2) ?
    N4 C25 B2 . . 126.1(3) ?
    C27 C26 N4 . . 106.7(2) ?
    C27 C26 C34 . . 129.2(3) ?
    N4 C26 C34 . . 124.1(3) ?
    C26 C27 N3 . . 107.7(2) ?
    C26 C27 C28 . . 125.2(3) ?
    N3 C27 C28 . . 127.1(2) ?
    C29 C28 C33 . . 119.0(3) ?
    C29 C28 C27 . . 120.8(3) ?
    C33 C28 C27 . . 120.1(3) ?
    C30 C29 C28 . . 120.6(3) ?
    C30 C29 H29 . . 119.7 ?
    C28 C29 H29 . . 119.7 ?
    C29 C30 C31 . . 120.0(3) ?
    C29 C30 H30 . . 120.0 ?
    C31 C30 H30 . . 120.0 ?
    C32 C31 C30 . . 119.9(3) ?
    C32 C31 H31 . . 120.1 ?
    C30 C31 H31 . . 120.1 ?
    C31 C32 C33 . . 120.3(3) ?
    C31 C32 H32 . . 119.9 ?
    C33 C32 H32 . . 119.9 ?
    C32 C33 C28 . . 120.2(3) ?
    C32 C33 H33 . . 119.9 ?
    C28 C33 H33 . . 119.9 ?
    C39 C34 C35 . . 118.3(3) ?
    C39 C34 C26 . . 121.9(3) ?
    C35 C34 C26 . . 119.7(3) ?
    C36 C35 C34 . . 120.6(4) ?
    C36 C35 H35 . . 119.7 ?
    C34 C35 H35 . . 119.7 ?
    C37 C36 C35 . . 120.4(4) ?
    C37 C36 H36 . . 119.8 ?
    C35 C36 H36 . . 119.8 ?
    C36 C37 C38 . . 120.0(3) ?
    C36 C37 H37 . . 120.0 ?
    C38 C37 H37 . . 120.0 ?
    C37 C38 C39 . . 120.1(4) ?
    C37 C38 H38 . . 120.0 ?
    C39 C38 H38 . . 120.0 ?
    C34 C39 C38 . . 120.6(4) ?
    C34 C39 H39 . . 119.7 ?
    C38 C39 H39 . . 119.7 ?
    C45 C40 C41 . . 122.1(3) ?
    C45 C40 N4 . . 118.6(3) ?
    C41 C40 N4 . . 119.1(3) ?
    C42 C41 C40 . . 117.8(3) ?
    C42 C41 C48 . . 120.6(3) ?
    C40 C41 C48 . . 121.6(3) ?
    C43 C42 C41 . . 122.1(3) ?
    C43 C42 H42 . . 119.0 ?
    C41 C42 H42 . . 119.0 ?
    C42 C43 C44 . . 118.3(3) ?
    C42 C43 C47 . . 121.0(3) ?
    C44 C43 C47 . . 120.7(3) ?
    C43 C44 C45 . . 122.4(3) ?
    C43 C44 H44 . . 118.8 ?
    C45 C44 H44 . . 118.8 ?
    C44 C45 C40 . . 117.2(3) ?
    C44 C45 C46 . . 120.8(3) ?
    C40 C45 C46 . . 122.0(3) ?
    C45 C46 H46A . . 109.5 ?
    C45 C46 H46B . . 109.5 ?
    H46A C46 H46B . . 109.5 ?
    C45 C46 H46C . . 109.5 ?
    H46A C46 H46C . . 109.5 ?
    H46B C46 H46C . . 109.5 ?
    C43 C47 H47A . . 109.5 ?
    C43 C47 H47B . . 109.5 ?
    H47A C47 H47B . . 109.5 ?
    C43 C47 H47C . . 109.5 ?
    H47A C47 H47C . . 109.5 ?
    H47B C47 H47C . . 109.5 ?
    C41 C48 H48A . . 109.5 ?
    C41 C48 H48B . . 109.5 ?
    H48A C48 H48B . . 109.5 ?
    C41 C48 H48C . . 109.5 ?
    H48A C48 H48C . . 109.5 ?
    H48B C48 H48C . . 109.5 ?
    C54 C49 C50 . . 116.0(3) ?
    C54 C49 B1 . . 120.6(3) ?
    C50 C49 B1 . . 123.3(3) ?
    C51 C50 C49 . . 122.1(3) ?
    C51 C50 H50 . . 119.0 ?
    C49 C50 H50 . . 119.0 ?
    C52 C51 C50 . . 120.3(3) ?
    C52 C51 H51 . . 119.8 ?
    C50 C51 H51 . . 119.8 ?
    C51 C52 C53 . . 119.4(3) ?
    C51 C52 H52 . . 120.3 ?
    C53 C52 H52 . . 120.3 ?
    C52 C53 C54 . . 120.0(3) ?
    C52 C53 H53 . . 120.0 ?
    C54 C53 H53 . . 120.0 ?
    C49 C54 C53 . . 122.2(3) ?
    C49 C54 H54 . . 118.9 ?
    C53 C54 H54 . . 118.9 ?
    C56 C55 C60 . . 116.8(3) ?
    C56 C55 B1 . . 119.0(3) ?
    C60 C55 B1 . . 124.2(3) ?
    C57 C56 C55 . . 122.5(3) ?
    C57 C56 H56 . . 118.7 ?
    C55 C56 H56 . . 118.7 ?
    C58 C57 C56 . . 119.7(3) ?
    C58 C57 C62 . . 121.7(3) ?
    C56 C57 C62 . . 118.6(3) ?
    C57 C58 C59 . . 118.9(3) ?
    C57 C58 H58 . . 120.5 ?
    C59 C58 H58 . . 120.5 ?
    C60 C59 C58 . . 120.8(3) ?
    C60 C59 C61 . . 121.5(3) ?
    C58 C59 C61 . . 117.7(3) ?
    C59 C60 C55 . . 121.2(3) ?
    C59 C60 H60 . . 119.4 ?
    C55 C60 H60 . . 119.4 ?
    F1 C61 F2 . . 105.9(3) ?
    F1 C61 F3 . . 106.5(3) ?
    F2 C61 F3 . . 105.2(3) ?
    F1 C61 C59 . . 113.4(3) ?
    F2 C61 C59 . . 112.6(3) ?
    F3 C61 C59 . . 112.5(3) ?
    F4 C62 F6 . . 105.9(3) ?
    F4 C62 F5 . . 107.0(3) ?
    F6 C62 F5 . . 104.7(3) ?
    F4 C62 C57 . . 113.8(3) ?
    F6 C62 C57 . . 112.1(3) ?
    F5 C62 C57 . . 112.6(3) ?
    C63 O1 C66 . . 101.2(11) ?
    C64 C63 O1 . . 106.1(10) ?
    C64 C63 H63A . . 110.5 ?
    O1 C63 H63A . . 110.5 ?
    C64 C63 H63B . . 110.5 ?
    O1 C63 H63B . . 110.5 ?
    H63A C63 H63B . . 108.7 ?
    C63 C64 C65 . . 110.1(9) ?
    C63 C64 H64A . . 109.6 ?
    C65 C64 H64A . . 109.6 ?
    C63 C64 H64B . . 109.6 ?
    C65 C64 H64B . . 109.6 ?
    H64A C64 H64B . . 108.2 ?
    C66 C65 C64 . . 105.9(9) ?
    C66 C65 H65A . . 110.6 ?
    C64 C65 H65A . . 110.5 ?
    C66 C65 H65B . . 110.5 ?
    C64 C65 H65B . . 110.6 ?
    H65A C65 H65B . . 108.7 ?
    C65 C66 O1 . . 107.5(11) ?
    C65 C66 H66A . . 110.2 ?
    O1 C66 H66A . . 110.2 ?
    C65 C66 H66B . . 110.2 ?
    O1 C66 H66B . . 110.2 ?
    H66A C66 H66B . . 108.5 ?
    C63A O1A C66A . . 100.8(12) ?
    C64A C63A O1A . . 106.6(14) ?
    C64A C63A H63C . . 110.4 ?
    O1A C63A H63C . . 110.4 ?
    C64A C63A H63D . . 110.4 ?
    O1A C63A H63D . . 110.4 ?
    H63C C63A H63D . . 108.6 ?
    C63A C64A C65A . . 110.1(13) ?
    C63A C64A H64C . . 109.6 ?
    C65A C64A H64C . . 109.7 ?
    C63A C64A H64D . . 109.6 ?
    C65A C64A H64D . . 109.6 ?
    H64C C64A H64D . . 108.2 ?
    C66A C65A C64A . . 104.4(10) ?
    C66A C65A H65C . . 110.9 ?
    C64A C65A H65C . . 110.9 ?
    C66A C65A H65D . . 110.9 ?
    C64A C65A H65D . . 110.9 ?
    H65C C65A H65D . . 108.9 ?
    C65A C66A O1A . . 105.3(10) ?
    C65A C66A H66C . . 110.7 ?
    O1A C66A H66C . . 110.7 ?
    C65A C66A H66D . . 110.7 ?
    O1A C66A H66D . . 110.7 ?
    H66C C66A H66D . . 108.8 ?
    C1 N1 C3 . . 108.4(2) ?
    C1 N1 B1 . . 127.5(2) ?
    C3 N1 B1 . . 124.0(2) ?
    C1 N2 C2 . . 109.3(2) ?
    C1 N2 C16 . . 126.1(2) ?
    C2 N2 C16 . . 123.6(2) ?
    C25 N3 C27 . . 108.7(2) ?
    C25 N3 B1 . . 125.8(2) ?
    C27 N3 B1 . . 124.9(2) ?
    C25 N4 C26 . . 109.5(2) ?
    C25 N4 C40 . . 126.5(2) ?
    C26 N4 C40 . . 124.0(2) ?



