data_global
_audit_creation_method                  'APEX3 v2017.3-0'

_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_rei1113m
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C60 H53 B2 Cl N4'
_chemical_formula_iupac                 ?
_chemical_formula_weight                887.13

_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                          11.7205(6)
_cell_length_b                          28.0408(11)
_cell_length_c                          15.0652(6)
_cell_angle_alpha                       90
_cell_angle_beta                        93.355(2)
_cell_angle_gamma                       90
_cell_volume                            4942.7(4)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           5795
_cell_measurement_theta_min             2.3806
_cell_measurement_theta_max             25.8322
_cell_measurement_temperature           100.(2)

_exptl_crystal_description              block
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.240
_exptl_crystal_size_mid                 0.200
_exptl_crystal_size_min                 0.100
_exptl_crystal_density_diffrn           1.192
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1872

_exptl_absorpt_coefficient_mu           0.121
_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         0.75
_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                   47923
_diffrn_reflns_av_R_equivalents         0.1046
_diffrn_reflns_av_unetI/netI            0.1030
_diffrn_reflns_theta_min                2.38
_diffrn_reflns_theta_max                27.87
_diffrn_reflns_theta_full               27.87
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full    0.996
_diffrn_reflns_limit_h_min              -13
_diffrn_reflns_limit_h_max              15
_diffrn_reflns_limit_k_min              -36
_diffrn_reflns_limit_k_max              35
_diffrn_reflns_limit_l_min              -19
_diffrn_reflns_limit_l_max              19

_refine_special_details                 
;
;

_reflns_number_total                    11747
_reflns_number_gt                       6059
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.1508
_refine_ls_R_factor_gt                  0.0654
_refine_ls_wR_factor_gt                 0.1448
_refine_ls_wR_factor_ref                0.1879
_refine_ls_goodness_of_fit_ref          1.010
_refine_ls_restrained_S_all             0.994
_refine_ls_number_reflns                11747
_refine_ls_number_parameters            781
_refine_ls_number_restraints            663
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           mixed
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0722P)²+1.9645P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          mixed
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.000
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.370
_refine_diff_density_min                -0.373
_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 0.0033 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'
    Cl Cl 0.1484 0.1585
     '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'

_computing_data_collection              'APEX3 (Bruker AXS Inc., 2017)'
_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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics           ?
_computing_publication_material         'APEX3 (Bruker AXS Inc., 2017)'

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 0.4455(3) 0.33535(11) 0.75850(18) 0.0358(7) Uani d . . . 1.0 . .
    C C1 0.5814(3) 0.34256(10) 0.76616(16) 0.0366(7) Uani d . . . 1.0 . .
    C C2 0.6591(3) 0.31168(12) 0.81309(18) 0.0460(8) Uani d . . . 1.0 . .
    H H2 0.630017 0.284694 0.842475 0.055 Uiso calc U . R 1.0 . .
    C C3 0.7750(3) 0.31931(13) 0.8177(2) 0.0569(9) Uani d . . . 1.0 . .
    H H3 0.824557 0.297323 0.848599 0.068 Uiso calc U . R 1.0 . .
    C C4 0.8199(3) 0.35881(14) 0.7775(2) 0.0643(10) Uani d . . . 1.0 . .
    H H4 0.900027 0.364144 0.780654 0.077 Uiso calc U . R 1.0 . .
    C C5 0.7465(3) 0.39066(12) 0.7324(2) 0.0601(9) Uani d . . . 1.0 . .
    H H5 0.776149 0.418084 0.704784 0.072 Uiso calc U . R 1.0 . .
    C C6 0.6296(3) 0.38217(10) 0.72802(19) 0.0461(8) Uani d . . . 1.0 . .
    H H6 0.58048 0.40449 0.69754 0.055 Uiso calc U . R 1.0 . .
    C C7 0.3899(3) 0.28399(9) 0.78175(15) 0.0361(7) Uani d . . . 1.0 . .
    C C8 0.4452(3) 0.24057(10) 0.77011(18) 0.0454(8) Uani d . . . 1.0 . .
    H H8 0.519374 0.240573 0.747782 0.054 Uiso calc U . R 1.0 . .
    C C9 0.3949(3) 0.19731(11) 0.79026(19) 0.0525(9) Uani d . . . 1.0 . .
    H H9 0.435236 0.168411 0.781928 0.063 Uiso calc U . R 1.0 . .
    C C10 0.2875(3) 0.19589(12) 0.8221(2) 0.0570(9) Uani d . . . 1.0 . .
    H H10 0.253972 0.166349 0.837124 0.068 Uiso calc U . R 1.0 . .
    C C11 0.2291(3) 0.23819(12) 0.83192(19) 0.0532(8) Uani d . . . 1.0 . .
    H H11 0.154121 0.237736 0.852687 0.064 Uiso calc U . R 1.0 . .
    C C12 0.2790(3) 0.28103(11) 0.81174(18) 0.0444(7) Uani d . . . 1.0 . .
    H H12 0.236792 0.309608 0.81838 0.053 Uiso calc U . R 1.0 . .
    C C13 0.3188(3) 0.40996(10) 0.79466(16) 0.0393(7) Uani d . . D 1.0 . .
    C C14 0.3647(2) 0.42142(9) 0.93976(15) 0.0297(6) Uani d . . . 1.0 . .
    C C15 0.4218(2) 0.38219(9) 0.91229(15) 0.0287(6) Uani d . . . 1.0 . .
    C C16 0.5013(2) 0.35170(9) 0.96755(15) 0.0292(6) Uani d . . . 1.0 . .
    C C17 0.4714(3) 0.30517(9) 0.98983(16) 0.0348(6) Uani d . . . 1.0 . .
    H H17 0.401312 0.291911 0.966456 0.042 Uiso calc U . R 1.0 . .
    C C18 0.5444(3) 0.27816(10) 1.04641(18) 0.0421(7) Uani d . . . 1.0 . .
    H H18 0.523018 0.246659 1.061678 0.05 Uiso calc U . R 1.0 . .
    C C19 0.6462(3) 0.29627(10) 1.08025(18) 0.0420(7) Uani d . . . 1.0 . .
    H H19 0.69574 0.277313 1.117857 0.05 Uiso calc U . R 1.0 . .
    C C20 0.6762(3) 0.34215(11) 1.0594(2) 0.0483(8) Uani d . . . 1.0 . .
    H H20 0.746208 0.355177 1.083363 0.058 Uiso calc U . R 1.0 . .
    C C21 0.6040(3) 0.36956(10) 1.00312(18) 0.0428(7) Uani d . . . 1.0 . .
    H H21 0.625784 0.401158 0.988892 0.051 Uiso calc U . R 1.0 . .
    C C22 0.3576(2) 0.44285(9) 1.02896(15) 0.0289(6) Uani d . . . 1.0 . .
    C C23 0.3487(2) 0.41427(9) 1.10335(15) 0.0315(6) Uani d . . . 1.0 . .
    H H23 0.35043 0.380585 1.096865 0.038 Uiso calc U . R 1.0 . .
    C C24 0.3375(2) 0.43372(9) 1.18688(16) 0.0359(6) Uani d . . . 1.0 . .
    H H24 0.332836 0.413506 1.237142 0.043 Uiso calc U . R 1.0 . .
    C C25 0.3332(2) 0.48274(10) 1.19677(17) 0.0391(7) Uani d . . . 1.0 . .
    H H25 0.323863 0.496299 1.253677 0.047 Uiso calc U . R 1.0 . .
    C C26 0.3425(3) 0.51184(10) 1.12376(17) 0.0392(7) Uani d . . . 1.0 . .
    H H26 0.339777 0.545488 1.130663 0.047 Uiso calc U . R 1.0 . .
    C C27 0.3558(2) 0.49241(9) 1.04038(17) 0.0355(6) Uani d . . . 1.0 . .
    H H27 0.363645 0.512805 0.990758 0.043 Uiso calc U . R 1.0 . .
    C C37 0.3161(3) 0.37934(10) 0.63556(16) 0.0378(7) Uani d . . D 1.0 . .
    C C38 0.3634(2) 0.34243(9) 0.51136(16) 0.0341(6) Uani d . . . 1.0 . .
    C C39 0.4292(2) 0.32430(9) 0.58045(16) 0.0325(6) Uani d . . . 1.0 . .
    C C40 0.5089(3) 0.28373(9) 0.57215(15) 0.0331(6) Uani d . . . 1.0 . .
    C C41 0.4627(3) 0.24032(9) 0.54190(17) 0.0390(7) Uani d . . . 1.0 . .
    H H41 0.382193 0.236917 0.533521 0.047 Uiso calc U . R 1.0 . .
    C C42 0.5328(3) 0.20227(10) 0.52403(18) 0.0431(7) Uani d . . . 1.0 . .
    H H42 0.500537 0.173009 0.503017 0.052 Uiso calc U . R 1.0 . .
    C C43 0.6495(3) 0.20690(10) 0.53675(17) 0.0439(8) Uani d . . . 1.0 . .
    H H43 0.697616 0.18061 0.525393 0.053 Uiso calc U . R 1.0 . .
    C C44 0.6969(3) 0.24964(10) 0.56598(17) 0.0418(7) Uani d . . . 1.0 . .
    H H44 0.777547 0.252785 0.574079 0.05 Uiso calc U . R 1.0 . .
    C C45 0.6265(3) 0.28804(10) 0.58355(16) 0.0377(7) Uani d . . . 1.0 . .
    H H45 0.659401 0.317395 0.603492 0.045 Uiso calc U . R 1.0 . .
    C C46 0.3649(3) 0.33220(9) 0.41508(16) 0.0384(7) Uani d . . . 1.0 . .
    C C47 0.2667(3) 0.31871(10) 0.36495(19) 0.0515(8) Uani d . . . 1.0 . .
    H H47 0.195538 0.316585 0.391837 0.062 Uiso calc U . R 1.0 . .
    C C48 0.2736(4) 0.30841(11) 0.2754(2) 0.0584(10) Uani d . . . 1.0 . .
    H H48 0.206559 0.299359 0.241017 0.07 Uiso calc U . R 1.0 . .
    C C49 0.3753(3) 0.31108(10) 0.23578(19) 0.0531(9) Uani d . . . 1.0 . .
    H H49 0.378879 0.303479 0.174555 0.064 Uiso calc U . R 1.0 . .
    C C50 0.4717(3) 0.32468(12) 0.28432(18) 0.0537(9) Uani d . . . 1.0 . .
    H H50 0.542471 0.326806 0.25691 0.064 Uiso calc U . R 1.0 . .
    C C51 0.4660(3) 0.33544(11) 0.37406(18) 0.0491(8) Uani d . . . 1.0 . .
    H H51 0.533279 0.345177 0.407464 0.059 Uiso calc U . R 1.0 . .
    C C28 0.2150(5) 0.47587(18) 0.8597(5) 0.0273(12) Uani d U P D 0.732(2) A 1
    C C29 0.1067(6) 0.46947(19) 0.8917(6) 0.0276(11) Uani d U P . 0.732(2) A 1
    C C30 0.0299(6) 0.5075(2) 0.8829(6) 0.0311(12) Uani d U P . 0.732(2) A 1
    H H30 -0.044321 0.503993 0.904244 0.037 Uiso calc U P R 0.732(2) A 1
    C C31 0.0591(5) 0.5507(2) 0.8436(5) 0.0326(12) Uani d U P . 0.732(2) A 1
    C C32 0.1686(6) 0.55488(18) 0.8145(3) 0.0319(11) Uani d U P . 0.732(2) A 1
    H H32 0.189723 0.584245 0.788648 0.038 Uiso calc U P R 0.732(2) A 1
    C C33 0.2497(5) 0.51835(18) 0.8211(3) 0.0303(11) Uani d U P . 0.732(2) A 1
    C C34 0.3653(4) 0.52590(15) 0.7878(3) 0.0352(9) Uani d U P . 0.732(2) A 1
    H H34A 0.42348 0.519458 0.83571 0.053 Uiso calc U P R 0.732(2) A 1
    H H34B 0.372384 0.558968 0.7678 0.053 Uiso calc U P R 0.732(2) A 1
    H H34C 0.376291 0.504246 0.737962 0.053 Uiso calc U P R 0.732(2) A 1
    C C35 -0.0267(10) 0.5896(5) 0.8319(12) 0.045(3) Uani d U P . 0.732(2) A 1
    H H35A 0.010317 0.620351 0.845178 0.067 Uiso calc U P R 0.732(2) A 1
    H H35B -0.08794 0.584517 0.872521 0.067 Uiso calc U P R 0.732(2) A 1
    H H35C -0.059054 0.589678 0.77045 0.067 Uiso calc U P R 0.732(2) A 1
    C C36 0.0754(7) 0.4223(3) 0.9341(4) 0.0359(13) Uani d U P . 0.732(2) A 1
    H H36A 0.091003 0.396088 0.893548 0.054 Uiso calc U P R 0.732(2) A 1
    H H36B -0.005908 0.422451 0.945806 0.054 Uiso calc U P R 0.732(2) A 1
    H H36C 0.121153 0.418119 0.990075 0.054 Uiso calc U P R 0.732(2) A 1
    C C28A 0.2311(14) 0.4809(4) 0.8658(13) 0.027(2) Uani d U P DG 0.268(2) A 2
    C C29A 0.1213(17) 0.4663(4) 0.8833(16) 0.028(2) Uani d U P G 0.268(2) A 2
    C C30A 0.0317(13) 0.4988(6) 0.8775(16) 0.031(2) Uani d U P G 0.268(2) A 2
    H H30A -0.043363 0.488851 0.889462 0.037 Uiso calc U P R 0.268(2) A 2
    C C31A 0.0518(13) 0.5459(6) 0.8541(13) 0.033(2) Uani d U P G 0.268(2) A 2
    C C32A 0.1616(15) 0.5605(4) 0.8366(10) 0.032(2) Uani d U P G 0.268(2) A 2
    H H32A 0.17533 0.592638 0.820607 0.039 Uiso calc U P R 0.268(2) A 2
    C C33A 0.2512(12) 0.5280(5) 0.8424(10) 0.030(2) Uani d U P G 0.268(2) A 2
    C C34A 0.3755(10) 0.5447(4) 0.8303(8) 0.041(2) Uani d U P . 0.268(2) A 2
    H H34D 0.375721 0.568137 0.782062 0.062 Uiso calc U P R 0.268(2) A 2
    H H34E 0.422514 0.517215 0.815498 0.062 Uiso calc U P R 0.268(2) A 2
    H H34F 0.406823 0.559252 0.885591 0.062 Uiso calc U P R 0.268(2) A 2
    C C35A -0.049(3) 0.5828(14) 0.830(3) 0.038(4) Uani d U P . 0.268(2) A 2
    H H35D -0.031095 0.613701 0.857691 0.057 Uiso calc U P R 0.268(2) A 2
    H H35E -0.120839 0.570645 0.851693 0.057 Uiso calc U P R 0.268(2) A 2
    H H35F -0.058011 0.586815 0.765126 0.057 Uiso calc U P R 0.268(2) A 2
    C C36A 0.089(2) 0.4176(8) 0.9050(11) 0.042(4) Uani d U P . 0.268(2) A 2
    H H36D 0.006173 0.416355 0.912739 0.064 Uiso calc U P R 0.268(2) A 2
    H H36E 0.130147 0.407571 0.96017 0.064 Uiso calc U P R 0.268(2) A 2
    H H36F 0.107369 0.39616 0.856565 0.064 Uiso calc U P R 0.268(2) A 2
    C C52 0.2141(5) 0.4075(2) 0.4957(4) 0.0368(10) Uani d U P D 0.732(2) A 1
    C C53 0.1026(4) 0.39523(17) 0.4751(3) 0.0451(10) Uani d U P . 0.732(2) A 1
    C C54 0.0332(5) 0.42881(19) 0.4295(3) 0.0535(12) Uani d U P . 0.732(2) A 1
    H H54 -0.044646 0.421358 0.414758 0.064 Uiso calc U P R 0.732(2) A 1
    C C55 0.0762(6) 0.47317(19) 0.4050(3) 0.0571(13) Uani d U P . 0.732(2) A 1
    C C56 0.1896(5) 0.48320(17) 0.4264(3) 0.0523(12) Uani d U P . 0.732(2) A 1
    H H56 0.219417 0.513252 0.410115 0.063 Uiso calc U P R 0.732(2) A 1
    C C57 0.2615(5) 0.45073(19) 0.4710(3) 0.0427(11) Uani d U P . 0.732(2) A 1
    C C58 0.3834(5) 0.46357(18) 0.4935(3) 0.0584(13) Uani d U P . 0.732(2) A 1
    H H58A 0.39964 0.494919 0.468391 0.088 Uiso calc U P R 0.732(2) A 1
    H H58B 0.433398 0.439617 0.468612 0.088 Uiso calc U P R 0.732(2) A 1
    H H58C 0.397201 0.464593 0.558249 0.088 Uiso calc U P R 0.732(2) A 1
    C C59 0.0009(6) 0.5099(2) 0.3577(4) 0.083(2) Uani d U P . 0.732(2) A 1
    H H59A 0.007226 0.540256 0.38999 0.124 Uiso calc U P R 0.732(2) A 1
    H H59B -0.078675 0.499036 0.355306 0.124 Uiso calc U P R 0.732(2) A 1
    H H59C 0.025227 0.514398 0.297149 0.124 Uiso calc U P R 0.732(2) A 1
    C C60 0.0509(4) 0.34825(15) 0.5033(3) 0.0529(11) Uani d U P . 0.732(2) A 1
    H H60A 0.108871 0.329632 0.537565 0.079 Uiso calc U P R 0.732(2) A 1
    H H60B 0.024079 0.330221 0.45036 0.079 Uiso calc U P R 0.732(2) A 1
    H H60C -0.013645 0.354629 0.540087 0.079 Uiso calc U P R 0.732(2) A 1
    C C52A 0.2127(9) 0.4077(5) 0.5012(8) 0.043(2) Uani d U P DG 0.268(2) A 2
    C C53A 0.0999(11) 0.3947(4) 0.5121(7) 0.053(2) Uani d U P G 0.268(2) A 2
    C C54A 0.0114(8) 0.4198(4) 0.4680(7) 0.059(2) Uani d U P G 0.268(2) A 2
    H H54A -0.065727 0.410967 0.475478 0.071 Uiso calc U P R 0.268(2) A 2
    C C55A 0.0356(9) 0.4579(4) 0.4132(7) 0.054(2) Uani d U P G 0.268(2) A 2
    C C56A 0.1484(10) 0.4709(4) 0.4023(6) 0.051(2) Uani d U P G 0.268(2) A 2
    H H56A 0.165009 0.496883 0.364777 0.061 Uiso calc U P R 0.268(2) A 2
    C C57A 0.2370(8) 0.4457(5) 0.4463(8) 0.047(2) Uani d U P G 0.268(2) A 2
    C C58A 0.3590(13) 0.4570(5) 0.4346(10) 0.065(3) Uani d U P . 0.268(2) A 2
    H H58D 0.390746 0.433619 0.394493 0.097 Uiso calc U P R 0.268(2) A 2
    H H58E 0.401763 0.455893 0.492422 0.097 Uiso calc U P R 0.268(2) A 2
    H H58F 0.365002 0.489025 0.409102 0.097 Uiso calc U P R 0.268(2) A 2
    C C59A -0.0606(15) 0.4900(7) 0.3705(12) 0.068(4) Uani d U P . 0.268(2) A 2
    H H59D -0.064704 0.519659 0.404408 0.102 Uiso calc U P R 0.268(2) A 2
    H H59E -0.133821 0.473149 0.371121 0.102 Uiso calc U P R 0.268(2) A 2
    H H59F -0.043896 0.497288 0.308975 0.102 Uiso calc U P R 0.268(2) A 2
    C C60A 0.0671(13) 0.3575(5) 0.5792(10) 0.072(3) Uani d U P . 0.268(2) A 2
    H H60D 0.056851 0.372916 0.63654 0.108 Uiso calc U P R 0.268(2) A 2
    H H60E 0.127703 0.333496 0.586168 0.108 Uiso calc U P R 0.268(2) A 2
    H H60F -0.004508 0.342081 0.55812 0.108 Uiso calc U P R 0.268(2) A 2
    B B2 0.2466(5) 0.41041(19) 0.7008(3) 0.0321(12) Uani d U P D 0.732(2) A 1
    H H1B 0.241(4) 0.4507(11) 0.673(2) 0.029(10) Uiso d . P D 0.732(2) A 1
    Cl Cl1 0.10143(9) 0.38250(4) 0.71353(6) 0.0468(3) Uani d U P . 0.732(2) A
     1
    B B2A 0.2847(17) 0.4260(5) 0.6955(7) 0.043(3) Uani d U P D 0.268(2) A 2
    H H2B 0.185(4) 0.435(3) 0.680(5) 0.02(2) Uiso d . P D 0.268(2) A 2
    Cl Cl1A 0.3612(4) 0.48375(11) 0.6537(2) 0.0791(14) Uani d U P . 0.268(2) A
     2
    N N1 0.3933(2) 0.37565(8) 0.82123(12) 0.0337(5) Uani d . . . 1.0 . .
    N N2 0.30144(19) 0.43856(7) 0.86525(13) 0.0335(5) Uani d . . D 1.0 . .
    N N3 0.3992(2) 0.34777(8) 0.65829(13) 0.0348(5) Uani d . . . 1.0 . .
    N N4 0.2924(2) 0.37650(7) 0.54688(13) 0.0352(5) Uani d . . 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 C1 . 1.602(5) ?
    B1 N3 . 1.612(3) ?
    B1 N1 . 1.616(3) ?
    B1 C7 . 1.628(4) ?
    C1 C6 . 1.386(4) ?
    C1 C2 . 1.416(4) ?
    C2 C3 . 1.373(5) ?
    C2 H2 . 0.95 ?
    C3 C4 . 1.381(5) ?
    C3 H3 . 0.95 ?
    C4 C5 . 1.389(5) ?
    C4 H4 . 0.95 ?
    C5 C6 . 1.389(5) ?
    C5 H5 . 0.95 ?
    C6 H6 . 0.95 ?
    C7 C8 . 1.395(4) ?
    C7 C12 . 1.403(4) ?
    C8 C9 . 1.390(4) ?
    C8 H8 . 0.95 ?
    C9 C10 . 1.374(5) ?
    C9 H9 . 0.95 ?
    C10 C11 . 1.382(5) ?
    C10 H10 . 0.95 ?
    C11 C12 . 1.378(4) ?
    C11 H11 . 0.95 ?
    C12 H12 . 0.95 ?
    C13 N1 . 1.345(3) ?
    C13 N2 . 1.357(3) ?
    C13 B2A . 1.588(12) ?
    C13 B2 . 1.605(5) ?
    C14 C15 . 1.365(3) ?
    C14 N2 . 1.394(3) ?
    C14 C22 . 1.479(3) ?
    C15 N1 . 1.405(3) ?
    C15 C16 . 1.483(3) ?
    C16 C21 . 1.383(4) ?
    C16 C17 . 1.397(3) ?
    C17 C18 . 1.395(4) ?
    C17 H17 . 0.95 ?
    C18 C19 . 1.368(4) ?
    C18 H18 . 0.95 ?
    C19 C20 . 1.375(4) ?
    C19 H19 . 0.95 ?
    C20 C21 . 1.393(4) ?
    C20 H20 . 0.95 ?
    C21 H21 . 0.95 ?
    C22 C23 . 1.386(3) ?
    C22 C27 . 1.401(3) ?
    C23 C24 . 1.385(3) ?
    C23 H23 . 0.95 ?
    C24 C25 . 1.384(4) ?
    C24 H24 . 0.95 ?
    C25 C26 . 1.379(4) ?
    C25 H25 . 0.95 ?
    C26 C27 . 1.386(3) ?
    C26 H26 . 0.95 ?
    C27 H27 . 0.95 ?
    C37 N3 . 1.346(3) ?
    C37 N4 . 1.351(3) ?
    C37 B2 . 1.576(6) ?
    C37 B2A . 1.643(12) ?
    C38 C39 . 1.357(3) ?
    C38 N4 . 1.395(3) ?
    C38 C46 . 1.480(3) ?
    C39 N3 . 1.407(3) ?
    C39 C40 . 1.482(4) ?
    C40 C45 . 1.384(4) ?
    C40 C41 . 1.398(4) ?
    C41 C42 . 1.383(4) ?
    C41 H41 . 0.95 ?
    C42 C43 . 1.375(4) ?
    C42 H42 . 0.95 ?
    C43 C44 . 1.382(4) ?
    C43 H43 . 0.95 ?
    C44 C45 . 1.391(4) ?
    C44 H44 . 0.95 ?
    C45 H45 . 0.95 ?
    C46 C51 . 1.371(4) ?
    C46 C47 . 1.392(4) ?
    C47 C48 . 1.387(4) ?
    C47 H47 . 0.95 ?
    C48 C49 . 1.366(5) ?
    C48 H48 . 0.95 ?
    C49 C50 . 1.364(5) ?
    C49 H49 . 0.95 ?
    C50 C51 . 1.390(4) ?
    C50 H50 . 0.95 ?
    C51 H51 . 0.95 ?
    C28 C29 . 1.396(6) ?
    C28 C33 . 1.396(5) ?
    C28 N2 . 1.455(5) ?
    C29 C30 . 1.397(5) ?
    C29 C36 . 1.521(9) ?
    C30 C31 . 1.398(6) ?
    C30 H30 . 0.95 ?
    C31 C32 . 1.386(6) ?
    C31 C35 . 1.488(15) ?
    C32 C33 . 1.397(6) ?
    C32 H32 . 0.95 ?
    C33 C34 . 1.488(7) ?
    C34 H34A . 0.98 ?
    C34 H34B . 0.98 ?
    C34 H34C . 0.98 ?
    C35 H35A . 0.98 ?
    C35 H35B . 0.98 ?
    C35 H35C . 0.98 ?
    C36 H36A . 0.98 ?
    C36 H36B . 0.98 ?
    C36 H36C . 0.98 ?
    C28A C29A . 1.39 ?
    C28A C33A . 1.39 ?
    C28A N2 . 1.445(10) ?
    C29A C30A . 1.39 ?
    C29A C36A . 1.46(3) ?
    C30A C31A . 1.39 ?
    C30A H30A . 0.95 ?
    C31A C32A . 1.39 ?
    C31A C35A . 1.60(4) ?
    C32A C33A . 1.39 ?
    C32A H32A . 0.95 ?
    C33A C34A . 1.551(18) ?
    C34A H34D . 0.98 ?
    C34A H34E . 0.98 ?
    C34A H34F . 0.98 ?
    C35A H35D . 0.98 ?
    C35A H35E . 0.98 ?
    C35A H35F . 0.98 ?
    C36A H36D . 0.98 ?
    C36A H36E . 0.98 ?
    C36A H36F . 0.98 ?
    C52 C53 . 1.370(6) ?
    C52 C57 . 1.394(6) ?
    C52 N4 . 1.452(5) ?
    C53 C54 . 1.398(6) ?
    C53 C60 . 1.521(6) ?
    C54 C55 . 1.399(8) ?
    C54 H54 . 0.95 ?
    C55 C56 . 1.379(8) ?
    C55 C59 . 1.508(7) ?
    C56 C57 . 1.387(6) ?
    C56 H56 . 0.95 ?
    C57 C58 . 1.493(7) ?
    C58 H58A . 0.98 ?
    C58 H58B . 0.98 ?
    C58 H58C . 0.98 ?
    C59 H59A . 0.98 ?
    C59 H59B . 0.98 ?
    C59 H59C . 0.98 ?
    C60 H60A . 0.98 ?
    C60 H60B . 0.98 ?
    C60 H60C . 0.98 ?
    C52A C53A . 1.39 ?
    C52A C57A . 1.39 ?
    C52A N4 . 1.426(7) ?
    C53A C54A . 1.39 ?
    C53A C60A . 1.518(16) ?
    C54A C55A . 1.39 ?
    C54A H54A . 0.95 ?
    C55A C56A . 1.39 ?
    C55A C59A . 1.551(17) ?
    C56A C57A . 1.39 ?
    C56A H56A . 0.95 ?
    C57A C58A . 1.485(18) ?
    C58A H58D . 0.98 ?
    C58A H58E . 0.98 ?
    C58A H58F . 0.98 ?
    C59A H59D . 0.98 ?
    C59A H59E . 0.98 ?
    C59A H59F . 0.98 ?
    C60A H60D . 0.98 ?
    C60A H60E . 0.98 ?
    C60A H60F . 0.98 ?
    B2 Cl1 . 1.892(6) ?
    B2 H1B . 1.20(3) ?
    B2A Cl1A . 1.972(18) ?
    B2A H2B . 1.20(3) ?

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
    C1 B1 N3 . . 108.6(2) ?
    C1 B1 N1 . . 106.2(2) ?
    N3 B1 N1 . . 106.2(2) ?
    C1 B1 C7 . . 120.3(2) ?
    N3 B1 C7 . . 106.0(2) ?
    N1 B1 C7 . . 108.8(2) ?
    C6 C1 C2 . . 115.5(3) ?
    C6 C1 B1 . . 119.9(3) ?
    C2 C1 B1 . . 124.5(3) ?
    C3 C2 C1 . . 122.4(3) ?
    C3 C2 H2 . . 118.8 ?
    C1 C2 H2 . . 118.8 ?
    C2 C3 C4 . . 120.2(3) ?
    C2 C3 H3 . . 119.9 ?
    C4 C3 H3 . . 119.9 ?
    C3 C4 C5 . . 119.3(3) ?
    C3 C4 H4 . . 120.3 ?
    C5 C4 H4 . . 120.3 ?
    C6 C5 C4 . . 119.6(3) ?
    C6 C5 H5 . . 120.2 ?
    C4 C5 H5 . . 120.2 ?
    C1 C6 C5 . . 122.9(3) ?
    C1 C6 H6 . . 118.6 ?
    C5 C6 H6 . . 118.6 ?
    C8 C7 C12 . . 115.8(3) ?
    C8 C7 B1 . . 123.4(3) ?
    C12 C7 B1 . . 120.8(2) ?
    C9 C8 C7 . . 121.9(3) ?
    C9 C8 H8 . . 119.1 ?
    C7 C8 H8 . . 119.1 ?
    C10 C9 C8 . . 120.7(3) ?
    C10 C9 H9 . . 119.7 ?
    C8 C9 H9 . . 119.7 ?
    C9 C10 C11 . . 118.9(3) ?
    C9 C10 H10 . . 120.6 ?
    C11 C10 H10 . . 120.6 ?
    C12 C11 C10 . . 120.4(3) ?
    C12 C11 H11 . . 119.8 ?
    C10 C11 H11 . . 119.8 ?
    C11 C12 C7 . . 122.4(3) ?
    C11 C12 H12 . . 118.8 ?
    C7 C12 H12 . . 118.8 ?
    N1 C13 N2 . . 108.3(2) ?
    N1 C13 B2A . . 127.3(5) ?
    N2 C13 B2A . . 122.0(5) ?
    N1 C13 B2 . . 124.6(3) ?
    N2 C13 B2 . . 126.2(3) ?
    C15 C14 N2 . . 106.3(2) ?
    C15 C14 C22 . . 131.1(2) ?
    N2 C14 C22 . . 122.4(2) ?
    C14 C15 N1 . . 108.0(2) ?
    C14 C15 C16 . . 126.7(2) ?
    N1 C15 C16 . . 125.3(2) ?
    C21 C16 C17 . . 118.0(2) ?
    C21 C16 C15 . . 120.8(2) ?
    C17 C16 C15 . . 121.0(2) ?
    C18 C17 C16 . . 120.0(3) ?
    C18 C17 H17 . . 120.0 ?
    C16 C17 H17 . . 120.0 ?
    C19 C18 C17 . . 121.1(3) ?
    C19 C18 H18 . . 119.4 ?
    C17 C18 H18 . . 119.4 ?
    C18 C19 C20 . . 119.4(3) ?
    C18 C19 H19 . . 120.3 ?
    C20 C19 H19 . . 120.3 ?
    C19 C20 C21 . . 120.0(3) ?
    C19 C20 H20 . . 120.0 ?
    C21 C20 H20 . . 120.0 ?
    C16 C21 C20 . . 121.3(3) ?
    C16 C21 H21 . . 119.3 ?
    C20 C21 H21 . . 119.3 ?
    C23 C22 C27 . . 118.2(2) ?
    C23 C22 C14 . . 120.7(2) ?
    C27 C22 C14 . . 121.1(2) ?
    C24 C23 C22 . . 121.5(2) ?
    C24 C23 H23 . . 119.2 ?
    C22 C23 H23 . . 119.2 ?
    C25 C24 C23 . . 119.7(2) ?
    C25 C24 H24 . . 120.2 ?
    C23 C24 H24 . . 120.2 ?
    C26 C25 C24 . . 119.8(2) ?
    C26 C25 H25 . . 120.1 ?
    C24 C25 H25 . . 120.1 ?
    C25 C26 C27 . . 120.6(2) ?
    C25 C26 H26 . . 119.7 ?
    C27 C26 H26 . . 119.7 ?
    C26 C27 C22 . . 120.3(2) ?
    C26 C27 H27 . . 119.9 ?
    C22 C27 H27 . . 119.9 ?
    N3 C37 N4 . . 108.5(2) ?
    N3 C37 B2 . . 126.7(3) ?
    N4 C37 B2 . . 124.4(3) ?
    N3 C37 B2A . . 124.5(6) ?
    N4 C37 B2A . . 123.4(5) ?
    C39 C38 N4 . . 106.7(2) ?
    C39 C38 C46 . . 129.8(2) ?
    N4 C38 C46 . . 123.4(2) ?
    C38 C39 N3 . . 107.8(2) ?
    C38 C39 C40 . . 123.7(2) ?
    N3 C39 C40 . . 128.2(2) ?
    C45 C40 C41 . . 118.7(3) ?
    C45 C40 C39 . . 123.4(2) ?
    C41 C40 C39 . . 117.5(3) ?
    C42 C41 C40 . . 120.8(3) ?
    C42 C41 H41 . . 119.6 ?
    C40 C41 H41 . . 119.6 ?
    C43 C42 C41 . . 119.8(3) ?
    C43 C42 H42 . . 120.1 ?
    C41 C42 H42 . . 120.1 ?
    C42 C43 C44 . . 120.3(3) ?
    C42 C43 H43 . . 119.9 ?
    C44 C43 H43 . . 119.9 ?
    C43 C44 C45 . . 120.0(3) ?
    C43 C44 H44 . . 120.0 ?
    C45 C44 H44 . . 120.0 ?
    C40 C45 C44 . . 120.4(3) ?
    C40 C45 H45 . . 119.8 ?
    C44 C45 H45 . . 119.8 ?
    C51 C46 C47 . . 118.9(3) ?
    C51 C46 C38 . . 119.3(3) ?
    C47 C46 C38 . . 121.9(3) ?
    C48 C47 C46 . . 119.4(3) ?
    C48 C47 H47 . . 120.3 ?
    C46 C47 H47 . . 120.3 ?
    C49 C48 C47 . . 121.1(3) ?
    C49 C48 H48 . . 119.5 ?
    C47 C48 H48 . . 119.5 ?
    C50 C49 C48 . . 119.9(3) ?
    C50 C49 H49 . . 120.1 ?
    C48 C49 H49 . . 120.1 ?
    C49 C50 C51 . . 119.8(3) ?
    C49 C50 H50 . . 120.1 ?
    C51 C50 H50 . . 120.1 ?
    C46 C51 C50 . . 121.0(3) ?
    C46 C51 H51 . . 119.5 ?
    C50 C51 H51 . . 119.5 ?
    C29 C28 C33 . . 123.1(3) ?
    C29 C28 N2 . . 122.2(4) ?
    C33 C28 N2 . . 114.8(5) ?
    C28 C29 C30 . . 117.6(3) ?
    C28 C29 C36 . . 120.1(5) ?
    C30 C29 C36 . . 122.3(5) ?
    C29 C30 C31 . . 121.9(4) ?
    C29 C30 H30 . . 119.0 ?
    C31 C30 H30 . . 119.0 ?
    C32 C31 C30 . . 117.5(4) ?
    C32 C31 C35 . . 122.1(7) ?
    C30 C31 C35 . . 120.3(7) ?
    C31 C32 C33 . . 123.6(4) ?
    C31 C32 H32 . . 118.2 ?
    C33 C32 H32 . . 118.2 ?
    C28 C33 C32 . . 116.2(4) ?
    C28 C33 C34 . . 123.7(4) ?
    C32 C33 C34 . . 120.1(4) ?
    C33 C34 H34A . . 109.5 ?
    C33 C34 H34B . . 109.5 ?
    H34A C34 H34B . . 109.5 ?
    C33 C34 H34C . . 109.5 ?
    H34A C34 H34C . . 109.5 ?
    H34B C34 H34C . . 109.5 ?
    C31 C35 H35A . . 109.5 ?
    C31 C35 H35B . . 109.5 ?
    H35A C35 H35B . . 109.5 ?
    C31 C35 H35C . . 109.5 ?
    H35A C35 H35C . . 109.5 ?
    H35B C35 H35C . . 109.5 ?
    C29 C36 H36A . . 109.5 ?
    C29 C36 H36B . . 109.5 ?
    H36A C36 H36B . . 109.5 ?
    C29 C36 H36C . . 109.5 ?
    H36A C36 H36C . . 109.5 ?
    H36B C36 H36C . . 109.5 ?
    C29A C28A C33A . . 120.0 ?
    C29A C28A N2 . . 107.1(11) ?
    C33A C28A N2 . . 132.3(11) ?
    C30A C29A C28A . . 120.0 ?
    C30A C29A C36A . . 114.8(15) ?
    C28A C29A C36A . . 125.1(15) ?
    C29A C30A C31A . . 120.0 ?
    C29A C30A H30A . . 120.0 ?
    C31A C30A H30A . . 120.0 ?
    C32A C31A C30A . . 120.0 ?
    C32A C31A C35A . . 116.6(17) ?
    C30A C31A C35A . . 122.6(17) ?
    C31A C32A C33A . . 120.0 ?
    C31A C32A H32A . . 120.0 ?
    C33A C32A H32A . . 120.0 ?
    C32A C33A C28A . . 120.0 ?
    C32A C33A C34A . . 120.4(10) ?
    C28A C33A C34A . . 119.4(10) ?
    C33A C34A H34D . . 109.5 ?
    C33A C34A H34E . . 109.5 ?
    H34D C34A H34E . . 109.5 ?
    C33A C34A H34F . . 109.5 ?
    H34D C34A H34F . . 109.5 ?
    H34E C34A H34F . . 109.5 ?
    C31A C35A H35D . . 109.5 ?
    C31A C35A H35E . . 109.5 ?
    H35D C35A H35E . . 109.5 ?
    C31A C35A H35F . . 109.5 ?
    H35D C35A H35F . . 109.5 ?
    H35E C35A H35F . . 109.5 ?
    C29A C36A H36D . . 109.5 ?
    C29A C36A H36E . . 109.5 ?
    H36D C36A H36E . . 109.5 ?
    C29A C36A H36F . . 109.5 ?
    H36D C36A H36F . . 109.5 ?
    H36E C36A H36F . . 109.5 ?
    C53 C52 C57 . . 123.2(4) ?
    C53 C52 N4 . . 122.4(4) ?
    C57 C52 N4 . . 114.4(5) ?
    C52 C53 C54 . . 117.5(4) ?
    C52 C53 C60 . . 123.0(4) ?
    C54 C53 C60 . . 119.4(5) ?
    C53 C54 C55 . . 121.4(5) ?
    C53 C54 H54 . . 119.3 ?
    C55 C54 H54 . . 119.3 ?
    C56 C55 C54 . . 118.5(4) ?
    C56 C55 C59 . . 120.0(6) ?
    C54 C55 C59 . . 121.5(6) ?
    C55 C56 C57 . . 122.0(5) ?
    C55 C56 H56 . . 119.0 ?
    C57 C56 H56 . . 119.0 ?
    C56 C57 C52 . . 117.4(5) ?
    C56 C57 C58 . . 119.9(5) ?
    C52 C57 C58 . . 122.7(4) ?
    C57 C58 H58A . . 109.5 ?
    C57 C58 H58B . . 109.5 ?
    H58A C58 H58B . . 109.5 ?
    C57 C58 H58C . . 109.5 ?
    H58A C58 H58C . . 109.5 ?
    H58B C58 H58C . . 109.5 ?
    C55 C59 H59A . . 109.5 ?
    C55 C59 H59B . . 109.5 ?
    H59A C59 H59B . . 109.5 ?
    C55 C59 H59C . . 109.5 ?
    H59A C59 H59C . . 109.5 ?
    H59B C59 H59C . . 109.5 ?
    C53 C60 H60A . . 109.5 ?
    C53 C60 H60B . . 109.5 ?
    H60A C60 H60B . . 109.5 ?
    C53 C60 H60C . . 109.5 ?
    H60A C60 H60C . . 109.5 ?
    H60B C60 H60C . . 109.5 ?
    C53A C52A C57A . . 120.0 ?
    C53A C52A N4 . . 112.5(9) ?
    C57A C52A N4 . . 127.4(8) ?
    C54A C53A C52A . . 120.0 ?
    C54A C53A C60A . . 117.0(10) ?
    C52A C53A C60A . . 122.6(10) ?
    C53A C54A C55A . . 120.0 ?
    C53A C54A H54A . . 120.0 ?
    C55A C54A H54A . . 120.0 ?
    C56A C55A C54A . . 120.0 ?
    C56A C55A C59A . . 118.2(10) ?
    C54A C55A C59A . . 121.5(10) ?
    C55A C56A C57A . . 120.0 ?
    C55A C56A H56A . . 120.0 ?
    C57A C56A H56A . . 120.0 ?
    C56A C57A C52A . . 120.0 ?
    C56A C57A C58A . . 122.2(9) ?
    C52A C57A C58A . . 117.8(9) ?
    C57A C58A H58D . . 109.5 ?
    C57A C58A H58E . . 109.5 ?
    H58D C58A H58E . . 109.5 ?
    C57A C58A H58F . . 109.5 ?
    H58D C58A H58F . . 109.5 ?
    H58E C58A H58F . . 109.5 ?
    C55A C59A H59D . . 109.5 ?
    C55A C59A H59E . . 109.5 ?
    H59D C59A H59E . . 109.5 ?
    C55A C59A H59F . . 109.5 ?
    H59D C59A H59F . . 109.5 ?
    H59E C59A H59F . . 109.5 ?
    C53A C60A H60D . . 109.5 ?
    C53A C60A H60E . . 109.5 ?
    H60D C60A H60E . . 109.5 ?
    C53A C60A H60F . . 109.5 ?
    H60D C60A H60F . . 109.5 ?
    H60E C60A H60F . . 109.5 ?
    C37 B2 C13 . . 106.2(3) ?
    C37 B2 Cl1 . . 109.6(3) ?
    C13 B2 Cl1 . . 109.8(3) ?
    C37 B2 H1B . . 108.7(18) ?
    C13 B2 H1B . . 109.0(18) ?
    Cl1 B2 H1B . . 113.(2) ?
    C13 B2A C37 . . 103.9(8) ?
    C13 B2A Cl1A . . 116.0(10) ?
    C37 B2A Cl1A . . 111.0(8) ?
    C13 B2A H2B . . 115.(4) ?
    C37 B2A H2B . . 108.(4) ?
    Cl1A B2A H2B . . 103.(5) ?
    C13 N1 C15 . . 108.1(2) ?
    C13 N1 B1 . . 126.0(2) ?
    C15 N1 B1 . . 125.9(2) ?
    C13 N2 C14 . . 109.3(2) ?
    C13 N2 C28A . . 127.0(8) ?
    C14 N2 C28A . . 123.7(8) ?
    C13 N2 C28 . . 121.0(3) ?
    C14 N2 C28 . . 129.0(3) ?
    C37 N3 C39 . . 107.9(2) ?
    C37 N3 B1 . . 125.4(2) ?
    C39 N3 B1 . . 126.4(2) ?
    C37 N4 C38 . . 109.1(2) ?
    C37 N4 C52A . . 122.2(6) ?
    C38 N4 C52A . . 128.5(6) ?
    C37 N4 C52 . . 125.2(3) ?
    C38 N4 C52 . . 125.4(3) ?



