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

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

data_rei1128m
_database_code_depnum_ccdc_archive 'CCDC 1902297'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H52 B2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         850.67

_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                   12.2084(6)
_cell_length_b                   14.2682(8)
_cell_length_c                   15.0075(8)
_cell_angle_alpha                114.4228(17)
_cell_angle_beta                 98.0538(17)
_cell_angle_gamma                90.2251(18)
_cell_volume                     2351.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3032
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.29
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900

_exptl_absorpt_coefficient_mu    0.069
_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  0.78
_exptl_absorpt_correction_T_max  1.00

_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            26578
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.1353
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             10210
_reflns_number_gt                5617
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1683
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_number_reflns         10210
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+0.6453P] 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         0.258
_refine_diff_density_min         -0.301
_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'
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., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2018)'
_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 0.2478(2) 0.2798(2) 0.3630(2) 0.0221(7) Uani d . . . 1 . .
B B2 0.2134(2) 0.5021(2) 0.3977(2) 0.0212(7) Uani d . . . 1 . .
C C1 0.2223(2) 0.31493(19) 0.28168(19) 0.0212(6) Uani d . . . 1 . .
C C2 0.2427(2) 0.46693(19) 0.47848(19) 0.0201(6) Uani d . . . 1 . .
C C3 0.2911(3) -0.0130(2) 0.2939(2) 0.0352(7) Uani d . . . 1 . .
H H3 0.337455 -0.064311 0.258625 0.042 Uiso calc U . R 1 . .
C C4 0.2099(3) -0.0384(2) 0.3362(2) 0.0412(8) Uani d . . . 1 . .
H H4 0.199747 -0.106898 0.330375 0.049 Uiso calc U . R 1 . .
C C5 0.1430(3) 0.0369(2) 0.3875(2) 0.0406(8) Uani d . . . 1 . .
H H5 0.086723 0.020405 0.417371 0.049 Uiso calc U . R 1 . .
C C6 0.1581(2) 0.1364(2) 0.3953(2) 0.0315(7) Uani d . . . 1 . .
H H6 0.111334 0.187084 0.430825 0.038 Uiso calc U . R 1 . .
C C7 0.3065(2) 0.0872(2) 0.3021(2) 0.0275(6) Uani d . . . 1 . .
H H7 0.363603 0.103174 0.272667 0.033 Uiso calc U . R 1 . .
C C8 0.2854(2) 0.4572(2) 0.6265(2) 0.0221(6) Uani d . . . 1 . .
C C9 0.2959(2) 0.36147(19) 0.55467(19) 0.0202(6) Uani d . . . 1 . .
C C10 0.3456(2) 0.27516(19) 0.57183(19) 0.0220(6) Uani d . . . 1 . .
C C11 0.4361(2) 0.2293(2) 0.5278(2) 0.0263(6) Uani d . . . 1 . .
H H11 0.463106 0.250187 0.48197 0.032 Uiso calc U . R 1 . .
C C12 0.4871(2) 0.1536(2) 0.5502(2) 0.0353(7) Uani d . . . 1 . .
H H12 0.548833 0.122986 0.519657 0.042 Uiso calc U . R 1 . .
C C13 0.4493(3) 0.1225(2) 0.6162(2) 0.0369(8) Uani d . . . 1 . .
H H13 0.484145 0.0699 0.630575 0.044 Uiso calc U . R 1 . .
C C14 0.3604(3) 0.1677(2) 0.6616(2) 0.0360(7) Uani d . . . 1 . .
H H14 0.334728 0.147126 0.708187 0.043 Uiso calc U . R 1 . .
C C15 0.3086(2) 0.2435(2) 0.6389(2) 0.0295(7) Uani d . . . 1 . .
H H15 0.247036 0.273973 0.669751 0.035 Uiso calc U . R 1 . .
C C16 0.3091(2) 0.4950(2) 0.7355(2) 0.0232(6) Uani d . . . 1 . .
C C17 0.4131(2) 0.4870(2) 0.7820(2) 0.0327(7) Uani d . . . 1 . .
H H17 0.469944 0.457423 0.743713 0.039 Uiso calc U . R 1 . .
C C18 0.4341(3) 0.5221(2) 0.8839(2) 0.0388(8) Uani d . . . 1 . .
H H18 0.505776 0.517382 0.915098 0.047 Uiso calc U . R 1 . .
C C19 0.3528(3) 0.5637(2) 0.9406(2) 0.0365(8) Uani d . . . 1 . .
H H19 0.367988 0.587664 1.01062 0.044 Uiso calc U . R 1 . .
C C20 0.2487(3) 0.5703(2) 0.8949(2) 0.0334(7) Uani d . . . 1 . .
H H20 0.191618 0.597643 0.93343 0.04 Uiso calc U . R 1 . .
C C21 0.2271(2) 0.5373(2) 0.7933(2) 0.0282(7) Uani d . . . 1 . .
H H21 0.155705 0.543702 0.762654 0.034 Uiso calc U . R 1 . .
C C23 0.2638(2) 0.63264(19) 0.63154(19) 0.0196(6) Uani d . . . 1 . .
C C24 0.1709(2) 0.6889(2) 0.6552(2) 0.0241(6) Uani d . . . 1 . .
C C25 0.1883(2) 0.7958(2) 0.7014(2) 0.0311(7) Uani d . . . 1 . .
H H25 0.126355 0.83606 0.7181 0.037 Uiso calc U . R 1 . .
C C26 0.2925(3) 0.8457(2) 0.7237(2) 0.0349(7) Uani d . . . 1 . .
C C27 0.3821(2) 0.7865(2) 0.6991(2) 0.0319(7) Uani d . . . 1 . .
H H27 0.454052 0.819957 0.714279 0.038 Uiso calc U . R 1 . .
C C28 0.3698(2) 0.6788(2) 0.6523(2) 0.0249(6) Uani d . . . 1 . .
C C29 0.4674(2) 0.6162(2) 0.6210(2) 0.0366(8) Uani d . . . 1 . .
H H29A 0.477434 0.569491 0.65389 0.055 Uiso calc U . R 1 . .
H H29B 0.534228 0.662523 0.639504 0.055 Uiso calc U . R 1 . .
H H29C 0.454073 0.575858 0.548981 0.055 Uiso calc U . R 1 . .
C C30 0.3066(3) 0.9626(2) 0.7715(3) 0.0551(10) Uani d . . . 1 . .
H H30A 0.385729 0.984674 0.78877 0.083 Uiso calc U . R 1 . .
H H30B 0.272044 0.989121 0.831627 0.083 Uiso calc U . R 1 . .
H H30C 0.271008 0.989456 0.725009 0.083 Uiso calc U . R 1 . .
C C31 0.0555(2) 0.6384(2) 0.6301(2) 0.0335(7) Uani d . . . 1 . .
H H31A 0.056936 0.564569 0.588042 0.05 Uiso calc U . R 1 . .
H H31B 0.006555 0.67019 0.594572 0.05 Uiso calc U . R 1 . .
H H31C 0.027944 0.647361 0.691172 0.05 Uiso calc U . R 1 . .
C C32 0.1724(2) 0.6112(2) 0.41298(19) 0.0229(6) Uani d . . . 1 . .
C C33 0.0599(2) 0.6211(2) 0.3881(2) 0.0314(7) Uani d . . . 1 . .
H H33 0.010658 0.56089 0.358452 0.038 Uiso calc U . R 1 . .
C C34 0.0176(3) 0.7164(3) 0.4053(3) 0.0424(8) Uani d . . . 1 . .
H H34 -0.059488 0.720554 0.387826 0.051 Uiso calc U . R 1 . .
C C35 0.0869(3) 0.8043(2) 0.4475(2) 0.0408(8) Uani d . . . 1 . .
H H35 0.057995 0.869447 0.459857 0.049 Uiso calc U . R 1 . .
C C36 0.1986(3) 0.7978(2) 0.4718(2) 0.0348(7) Uani d . . . 1 . .
H H36 0.247056 0.858508 0.500399 0.042 Uiso calc U . R 1 . .
C C37 0.2406(2) 0.7028(2) 0.4547(2) 0.0279(6) Uani d . . . 1 . .
H H37 0.318024 0.699759 0.471837 0.033 Uiso calc U . R 1 . .
C C38 0.2393(2) 0.1649(2) 0.35285(19) 0.0234(6) Uani d . . . 1 . .
C C39 0.1846(2) 0.3262(2) 0.1336(2) 0.0223(6) Uani d . . . 1 . .
C C40 0.1907(2) 0.4239(2) 0.2057(2) 0.0239(6) Uani d . . . 1 . .
C C41 0.1862(2) 0.5200(2) 0.1910(2) 0.0233(6) Uani d . . . 1 . .
C C42 0.0929(2) 0.5365(2) 0.1355(2) 0.0284(6) Uani d . . . 1 . .
H H42 0.030044 0.488523 0.111506 0.034 Uiso calc U . R 1 . .
C C43 0.0919(3) 0.6229(2) 0.1153(2) 0.0346(7) Uani d . . . 1 . .
H H43 0.028345 0.633498 0.077017 0.041 Uiso calc U . R 1 . .
C C44 0.1822(3) 0.6938(2) 0.1504(2) 0.0351(7) Uani d . . . 1 . .
H H44 0.180765 0.753027 0.136443 0.042 Uiso calc U . R 1 . .
C C45 0.2750(3) 0.6782(2) 0.2060(2) 0.0334(7) Uani d . . . 1 . .
H H45 0.3373 0.726886 0.23045 0.04 Uiso calc U . R 1 . .
C C46 0.2769(2) 0.5913(2) 0.2259(2) 0.0275(6) Uani d . . . 1 . .
H H46 0.340824 0.580713 0.263734 0.033 Uiso calc U . R 1 . .
C C47 0.1664(2) 0.2900(2) 0.0247(2) 0.0240(6) Uani d . . . 1 . .
C C48 0.0933(2) 0.2049(2) -0.0352(2) 0.0268(6) Uani d . . . 1 . .
H H48 0.053973 0.170592 -0.005704 0.032 Uiso calc U . R 1 . .
C C49 0.0775(2) 0.1697(2) -0.1376(2) 0.0291(7) Uani d . . . 1 . .
H H49 0.027816 0.111411 -0.17786 0.035 Uiso calc U . R 1 . .
C C50 0.1338(3) 0.2194(2) -0.1809(2) 0.0324(7) Uani d . . . 1 . .
H H50 0.123006 0.195403 -0.250965 0.039 Uiso calc U . R 1 . .
C C51 0.2060(2) 0.3044(2) -0.1221(2) 0.0334(7) Uani d . . . 1 . .
H H51 0.244546 0.338826 -0.151957 0.04 Uiso calc U . R 1 . .
C C52 0.2224(2) 0.3393(2) -0.0201(2) 0.0271(6) Uani d . . . 1 . .
H H52 0.272347 0.397546 0.019627 0.032 Uiso calc U . R 1 . .
C C53 0.2230(2) 0.15305(19) 0.12776(19) 0.0212(6) Uani d . . . 1 . .
C C54 0.1432(2) 0.0764(2) 0.11489(19) 0.0236(6) Uani d . . . 1 . .
C C55 0.1675(3) -0.0253(2) 0.0663(2) 0.0309(7) Uani d . . . 1 . .
H H55 0.114064 -0.078278 0.057314 0.037 Uiso calc U . R 1 . .
C C56 0.2653(3) -0.0529(2) 0.0306(2) 0.0392(8) Uani d . . . 1 . .
C C57 0.3425(3) 0.0252(2) 0.0440(2) 0.0405(8) Uani d . . . 1 . .
H H57 0.4104 0.007101 0.01907 0.049 Uiso calc U . R 1 . .
C C58 0.3240(2) 0.1290(2) 0.0925(2) 0.0293(7) Uani d . . . 1 . .
C C59 0.4085(2) 0.2122(3) 0.1048(3) 0.0402(8) Uani d . . . 1 . .
H H59A 0.393048 0.231389 0.048863 0.06 Uiso calc U . R 1 . .
H H59B 0.482839 0.186684 0.106782 0.06 Uiso calc U . R 1 . .
H H59C 0.404811 0.272792 0.166696 0.06 Uiso calc U . R 1 . .
C C60 0.2876(4) -0.1655(3) -0.0221(3) 0.0665(12) Uani d . . . 1 . .
H H60A 0.351908 -0.180942 0.015408 0.1 Uiso calc U . R 1 . .
H H60B 0.302817 -0.179684 -0.08869 0.1 Uiso calc U . R 1 . .
H H60C 0.22256 -0.208868 -0.02698 0.1 Uiso calc U . R 1 . .
C C61 0.0353(2) 0.1026(2) 0.1530(2) 0.0322(7) Uani d . . . 1 . .
H H61A 0.044938 0.11403 0.222722 0.048 Uiso calc U . R 1 . .
H H61B -0.02058 0.045441 0.114193 0.048 Uiso calc U . R 1 . .
H H61C 0.010908 0.165295 0.146891 0.048 Uiso calc U . R 1 . .
N N1 0.26420(17) 0.36467(15) 0.46142(15) 0.0196(5) Uani d . . . 1 . .
N N2 0.25037(17) 0.52104(15) 0.58066(15) 0.0200(5) Uani d . . . 1 . .
N N3 0.21259(17) 0.41912(16) 0.29914(16) 0.0210(5) Uani d . . . 1 . .
N N4 0.20163(18) 0.25935(16) 0.17905(16) 0.0221(5) Uani d . . . 1 . .


_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 . 1.457(4) ?
B1 C1 . 1.496(4) ?
B1 C38 . 1.584(4) ?
B2 N3 . 1.462(4) ?
B2 C2 . 1.494(4) ?
B2 C32 . 1.570(4) ?
C1 N4 . 1.394(3) ?
C1 N3 . 1.407(3) ?
C2 N2 . 1.392(3) ?
C2 N1 . 1.406(3) ?
C3 C4 . 1.372(4) ?
C3 C7 . 1.393(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.383(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.385(4) ?
C5 H5 . 0.95 ?
C6 C38 . 1.394(4) ?
C6 H6 . 0.95 ?
C7 C38 . 1.402(4) ?
C7 H7 . 0.95 ?
C8 C9 . 1.367(4) ?
C8 N2 . 1.386(3) ?
C8 C16 . 1.479(4) ?
C9 N1 . 1.418(3) ?
C9 C10 . 1.475(3) ?
C10 C15 . 1.387(4) ?
C10 C11 . 1.393(4) ?
C11 C12 . 1.383(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.372(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.381(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.391(4) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C17 . 1.390(4) ?
C16 C21 . 1.391(4) ?
C17 C18 . 1.382(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.374(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.380(4) ?
C19 H19 . 0.95 ?
C20 C21 . 1.381(4) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C23 C28 . 1.383(3) ?
C23 C24 . 1.393(3) ?
C23 N2 . 1.450(3) ?
C24 C25 . 1.390(4) ?
C24 C31 . 1.506(4) ?
C25 C26 . 1.383(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.381(4) ?
C26 C30 . 1.516(4) ?
C27 C28 . 1.398(4) ?
C27 H27 . 0.95 ?
C28 C29 . 1.502(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 C33 . 1.396(4) ?
C32 C37 . 1.401(4) ?
C33 C34 . 1.391(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.369(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.375(4) ?
C35 H35 . 0.95 ?
C36 C37 . 1.385(4) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
C39 C40 . 1.360(4) ?
C39 N4 . 1.384(3) ?
C39 C47 . 1.479(4) ?
C40 N3 . 1.420(3) ?
C40 C41 . 1.477(4) ?
C41 C46 . 1.387(4) ?
C41 C42 . 1.395(4) ?
C42 C43 . 1.385(4) ?
C42 H42 . 0.95 ?
C43 C44 . 1.380(4) ?
C43 H43 . 0.95 ?
C44 C45 . 1.386(4) ?
C44 H44 . 0.95 ?
C45 C46 . 1.390(4) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C47 C52 . 1.389(4) ?
C47 C48 . 1.394(4) ?
C48 C49 . 1.390(4) ?
C48 H48 . 0.95 ?
C49 C50 . 1.378(4) ?
C49 H49 . 0.95 ?
C50 C51 . 1.384(4) ?
C50 H50 . 0.95 ?
C51 C52 . 1.384(4) ?
C51 H51 . 0.95 ?
C52 H52 . 0.95 ?
C53 C54 . 1.395(3) ?
C53 C58 . 1.397(4) ?
C53 N4 . 1.434(3) ?
C54 C55 . 1.384(4) ?
C54 C61 . 1.496(4) ?
C55 C56 . 1.370(4) ?
C55 H55 . 0.95 ?
C56 C57 . 1.387(4) ?
C56 C60 . 1.515(4) ?
C57 C58 . 1.390(4) ?
C57 H57 . 0.95 ?
C58 C59 . 1.506(4) ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 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
N1 B1 C1 . . 113.0(2) ?
N1 B1 C38 . . 119.2(2) ?
C1 B1 C38 . . 127.0(2) ?
N3 B2 C2 . . 112.5(2) ?
N3 B2 C32 . . 122.0(2) ?
C2 B2 C32 . . 125.0(2) ?
N4 C1 N3 . . 105.8(2) ?
N4 C1 B1 . . 131.0(2) ?
N3 C1 B1 . . 123.1(2) ?
N2 C2 N1 . . 106.1(2) ?
N2 C2 B2 . . 130.2(2) ?
N1 C2 B2 . . 123.7(2) ?
C4 C3 C7 . . 120.7(3) ?
C4 C3 H3 . . 119.6 ?
C7 C3 H3 . . 119.6 ?
C3 C4 C5 . . 119.1(3) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
C4 C5 C6 . . 120.1(3) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C5 C6 C38 . . 122.4(3) ?
C5 C6 H6 . . 118.8 ?
C38 C6 H6 . . 118.8 ?
C3 C7 C38 . . 121.4(3) ?
C3 C7 H7 . . 119.3 ?
C38 C7 H7 . . 119.3 ?
C9 C8 N2 . . 108.4(2) ?
C9 C8 C16 . . 129.3(2) ?
N2 C8 C16 . . 122.3(2) ?
C8 C9 N1 . . 107.7(2) ?
C8 C9 C10 . . 125.5(2) ?
N1 C9 C10 . . 126.3(2) ?
C15 C10 C11 . . 118.3(2) ?
C15 C10 C9 . . 120.3(2) ?
C11 C10 C9 . . 121.1(2) ?
C12 C11 C10 . . 120.6(3) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C13 C12 C11 . . 120.5(3) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C12 C13 C14 . . 120.0(3) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C13 C14 C15 . . 119.7(3) ?
C13 C14 H14 . . 120.2 ?
C15 C14 H14 . . 120.2 ?
C10 C15 C14 . . 121.0(3) ?
C10 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C17 C16 C21 . . 118.7(3) ?
C17 C16 C8 . . 120.7(2) ?
C21 C16 C8 . . 120.6(2) ?
C18 C17 C16 . . 120.1(3) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C19 C18 C17 . . 121.0(3) ?
C19 C18 H18 . . 119.5 ?
C17 C18 H18 . . 119.5 ?
C18 C19 C20 . . 119.2(3) ?
C18 C19 H19 . . 120.4 ?
C20 C19 H19 . . 120.4 ?
C19 C20 C21 . . 120.4(3) ?
C19 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C20 C21 C16 . . 120.5(3) ?
C20 C21 H21 . . 119.7 ?
C16 C21 H21 . . 119.7 ?
C28 C23 C24 . . 122.8(2) ?
C28 C23 N2 . . 117.7(2) ?
C24 C23 N2 . . 119.5(2) ?
C25 C24 C23 . . 117.1(2) ?
C25 C24 C31 . . 120.4(2) ?
C23 C24 C31 . . 122.5(2) ?
C26 C25 C24 . . 122.4(3) ?
C26 C25 H25 . . 118.8 ?
C24 C25 H25 . . 118.8 ?
C27 C26 C25 . . 118.3(3) ?
C27 C26 C30 . . 121.3(3) ?
C25 C26 C30 . . 120.3(3) ?
C26 C27 C28 . . 121.9(3) ?
C26 C27 H27 . . 119.1 ?
C28 C27 H27 . . 119.1 ?
C23 C28 C27 . . 117.5(3) ?
C23 C28 C29 . . 121.5(2) ?
C27 C28 C29 . . 120.9(2) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 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 ?
C24 C31 H31A . . 109.5 ?
C24 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C24 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C33 C32 C37 . . 116.0(2) ?
C33 C32 B2 . . 119.4(2) ?
C37 C32 B2 . . 124.6(2) ?
C34 C33 C32 . . 122.1(3) ?
C34 C33 H33 . . 119.0 ?
C32 C33 H33 . . 119.0 ?
C35 C34 C33 . . 120.1(3) ?
C35 C34 H34 . . 120.0 ?
C33 C34 H34 . . 120.0 ?
C34 C35 C36 . . 119.7(3) ?
C34 C35 H35 . . 120.1 ?
C36 C35 H35 . . 120.1 ?
C35 C36 C37 . . 120.1(3) ?
C35 C36 H36 . . 119.9 ?
C37 C36 H36 . . 119.9 ?
C36 C37 C32 . . 122.0(3) ?
C36 C37 H37 . . 119.0 ?
C32 C37 H37 . . 119.0 ?
C6 C38 C7 . . 116.3(2) ?
C6 C38 B1 . . 118.7(2) ?
C7 C38 B1 . . 125.0(2) ?
C40 C39 N4 . . 108.0(2) ?
C40 C39 C47 . . 129.5(2) ?
N4 C39 C47 . . 122.5(2) ?
C39 C40 N3 . . 108.3(2) ?
C39 C40 C41 . . 126.4(2) ?
N3 C40 C41 . . 125.0(2) ?
C46 C41 C42 . . 119.2(2) ?
C46 C41 C40 . . 120.8(2) ?
C42 C41 C40 . . 119.9(2) ?
C43 C42 C41 . . 120.0(3) ?
C43 C42 H42 . . 120.0 ?
C41 C42 H42 . . 120.0 ?
C44 C43 C42 . . 120.7(3) ?
C44 C43 H43 . . 119.7 ?
C42 C43 H43 . . 119.7 ?
C43 C44 C45 . . 119.7(3) ?
C43 C44 H44 . . 120.2 ?
C45 C44 H44 . . 120.2 ?
C44 C45 C46 . . 120.0(3) ?
C44 C45 H45 . . 120.0 ?
C46 C45 H45 . . 120.0 ?
C41 C46 C45 . . 120.5(3) ?
C41 C46 H46 . . 119.7 ?
C45 C46 H46 . . 119.7 ?
C52 C47 C48 . . 118.6(2) ?
C52 C47 C39 . . 120.9(2) ?
C48 C47 C39 . . 120.5(2) ?
C49 C48 C47 . . 120.6(3) ?
C49 C48 H48 . . 119.7 ?
C47 C48 H48 . . 119.7 ?
C50 C49 C48 . . 120.0(3) ?
C50 C49 H49 . . 120.0 ?
C48 C49 H49 . . 120.0 ?
C49 C50 C51 . . 119.8(3) ?
C49 C50 H50 . . 120.1 ?
C51 C50 H50 . . 120.1 ?
C50 C51 C52 . . 120.3(3) ?
C50 C51 H51 . . 119.9 ?
C52 C51 H51 . . 119.9 ?
C51 C52 C47 . . 120.6(3) ?
C51 C52 H52 . . 119.7 ?
C47 C52 H52 . . 119.7 ?
C54 C53 C58 . . 121.7(2) ?
C54 C53 N4 . . 119.4(2) ?
C58 C53 N4 . . 118.9(2) ?
C55 C54 C53 . . 117.7(2) ?
C55 C54 C61 . . 120.8(2) ?
C53 C54 C61 . . 121.5(2) ?
C56 C55 C54 . . 122.9(3) ?
C56 C55 H55 . . 118.6 ?
C54 C55 H55 . . 118.6 ?
C55 C56 C57 . . 118.0(3) ?
C55 C56 C60 . . 120.7(3) ?
C57 C56 C60 . . 121.4(3) ?
C56 C57 C58 . . 122.3(3) ?
C56 C57 H57 . . 118.8 ?
C58 C57 H57 . . 118.8 ?
C57 C58 C53 . . 117.4(3) ?
C57 C58 C59 . . 121.2(3) ?
C53 C58 C59 . . 121.3(3) ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C56 C60 H60A . . 109.5 ?
C56 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C56 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C54 C61 H61A . . 109.5 ?
C54 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C54 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C2 N1 C9 . . 107.9(2) ?
C2 N1 B1 . . 123.1(2) ?
C9 N1 B1 . . 128.8(2) ?
C8 N2 C2 . . 109.6(2) ?
C8 N2 C23 . . 122.6(2) ?
C2 N2 C23 . . 123.6(2) ?
C1 N3 C40 . . 107.7(2) ?
C1 N3 B2 . . 123.4(2) ?
C40 N3 B2 . . 128.5(2) ?
C39 N4 C1 . . 110.0(2) ?
C39 N4 C53 . . 123.7(2) ?
C1 N4 C53 . . 124.5(2) ?

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

data_rei1167m
_database_code_depnum_ccdc_archive 'CCDC 1902298'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H52 B2 N4 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1008.59

_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                   13.734(6)
_cell_length_b                   14.180(5)
_cell_length_c                   15.375(6)
_cell_angle_alpha                65.974(7)
_cell_angle_beta                 75.771(9)
_cell_angle_gamma                62.708(8)
_cell_volume                     2423.9(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    186
_cell_measurement_theta_min      1.8224
_cell_measurement_theta_max      20.2820
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036

_exptl_absorpt_coefficient_mu    1.571
_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  0.81
_exptl_absorpt_correction_T_max  0.97

_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            18578
_diffrn_reflns_av_R_equivalents  0.1418
_diffrn_reflns_av_unetI/netI     0.2598
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16

_reflns_number_total             8527
_reflns_number_gt                3789
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2213
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2677
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.994
_refine_ls_number_reflns         8527
_refine_ls_number_parameters     523
_refine_ls_number_restraints     597
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1086P)²+0.2234P] 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         0.812
_refine_diff_density_min         -0.873
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2018)'
_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 0.3134(10) 0.3950(9) 0.3668(8) 0.022(2) Uani d . . . 1 . .
B B2 0.2875(11) 0.6254(10) 0.3338(8) 0.026(2) Uani d . . . 1 . .
C C37 0.3013(6) 0.2814(4) 0.3819(5) 0.024(2) Uani d . . G 1 . .
C C7 0.2096(5) 0.2916(4) 0.3499(5) 0.030(3) Uani d . . G 1 . .
H H7 0.153513 0.364112 0.323593 0.036 Uiso calc U . R 1 . .
C C3 0.1999(5) 0.1955(6) 0.3562(5) 0.030(2) Uani d . . G 1 . .
H H3 0.137227 0.202478 0.334285 0.036 Uiso calc U . R 1 . .
C C4 0.2819(6) 0.0894(4) 0.3947(5) 0.036(3) Uani d . . G 1 . .
H H4 0.275331 0.023778 0.398992 0.043 Uiso calc U . R 1 . .
C C5 0.3737(5) 0.0793(4) 0.4267(5) 0.036(3) Uani d . . G 1 . .
H H5 0.429722 0.00671 0.453007 0.043 Uiso calc U . R 1 . .
C C6 0.3833(5) 0.1753(5) 0.4204(5) 0.034(3) Uani d . . G 1 . .
H H6 0.446011 0.168343 0.442316 0.041 Uiso calc U . R 1 . .
C C2 0.2562(9) 0.4556(8) 0.4440(7) 0.023(2) Uani d . . . 1 . .
C C8 0.2146(8) 0.5776(8) 0.5204(7) 0.023(2) Uani d . . . 1 . .
C C9 0.2014(9) 0.4835(8) 0.5853(7) 0.024(2) Uani d . . . 1 . .
C C10 0.2392(5) 0.2944(4) 0.5891(4) 0.025(2) Uani d . . G 1 . .
C C11 0.1605(5) 0.2594(4) 0.5873(4) 0.022(2) Uani d . . G 1 . .
C C12 0.1766(5) 0.1467(5) 0.6325(5) 0.026(2) Uani d . . G 1 . .
H H12 0.122806 0.122828 0.631277 0.031 Uiso calc U . R 1 . .
C C13 0.2715(6) 0.0690(4) 0.6795(5) 0.034(3) Uani d . . G 1 . .
C C14 0.3502(5) 0.1039(5) 0.6813(5) 0.031(3) Uani d . . G 1 . .
H H14 0.41499 0.050816 0.71348 0.037 Uiso calc U . R 1 . .
C C15 0.3340(5) 0.2166(5) 0.6361(5) 0.027(2) Uani d . . G 1 . .
C C16 0.4203(9) 0.2527(9) 0.6398(7) 0.034(3) Uani d . . . 1 . .
H H16A 0.490512 0.186866 0.653673 0.05 Uiso calc U . R 1 . .
H H16B 0.39768 0.286001 0.690071 0.05 Uiso calc U . R 1 . .
H H16C 0.428698 0.308741 0.578135 0.05 Uiso calc U . R 1 . .
C C17 0.2901(11) -0.0539(9) 0.7267(8) 0.045(3) Uani d . . . 1 . .
H H17A 0.263226 -0.075446 0.687374 0.067 Uiso calc U . R 1 . .
H H17B 0.250405 -0.065412 0.789934 0.067 Uiso calc U . R 1 . .
H H17C 0.368829 -0.100483 0.733509 0.067 Uiso calc U . R 1 . .
C C18 0.0554(9) 0.3420(8) 0.5382(7) 0.031(3) Uani d . . . 1 . .
H H18A 0.031238 0.303387 0.513154 0.046 Uiso calc U . R 1 . .
H H18B 0.068481 0.404333 0.485587 0.046 Uiso calc U . R 1 . .
H H18C -0.001667 0.371858 0.584254 0.046 Uiso calc U . R 1 . .
C C19 0.1635(6) 0.4613(6) 0.6895(3) 0.024(2) Uani d . . G 1 . .
C C20 0.0744(5) 0.4315(5) 0.7253(4) 0.028(2) Uani d . . G 1 . .
H H20 0.040176 0.421655 0.684822 0.034 Uiso calc U . R 1 . .
C C21 0.0353(5) 0.4162(6) 0.8203(5) 0.030(3) Uani d . . G 1 . .
H H21 -0.025593 0.395872 0.844762 0.037 Uiso calc U . R 1 . .
C C22 0.0853(6) 0.4307(6) 0.8795(3) 0.046(3) Uani d . . G 1 . .
H H22 0.058641 0.420208 0.944459 0.055 Uiso calc U . R 1 . .
C C23 0.1744(6) 0.4604(6) 0.8437(4) 0.040(3) Uani d . . G 1 . .
H H23 0.208645 0.470327 0.884216 0.048 Uiso calc U . R 1 . .
C C24 0.2135(5) 0.4758(6) 0.7487(5) 0.039(3) Uani d . . G 1 . .
H H24 0.274416 0.49611 0.724276 0.046 Uiso calc U . R 1 . .
C C25 0.1988(5) 0.6793(4) 0.5375(4) 0.021(2) Uani d . . G 1 . .
C C26 0.0952(5) 0.7437(5) 0.5695(5) 0.029(3) Uani d . . G 1 . .
H H26 0.037299 0.719262 0.584404 0.034 Uiso calc U . R 1 . .
C C27 0.0761(4) 0.8438(5) 0.5799(5) 0.034(3) Uani d . . G 1 . .
H H27 0.005293 0.887826 0.601746 0.041 Uiso calc U . R 1 . .
C C28 0.1608(6) 0.8796(4) 0.5581(5) 0.031(3) Uani d . . G 1 . .
H H28 0.147792 0.948042 0.565157 0.037 Uiso calc U . R 1 . .
C C29 0.2644(5) 0.8152(5) 0.5261(4) 0.024(2) Uani d . . G 1 . .
H H29 0.322298 0.839693 0.511227 0.029 Uiso calc U . R 1 . .
C C30 0.2835(4) 0.7151(5) 0.5158(4) 0.023(2) Uani d . . G 1 . .
H H30 0.354307 0.671128 0.493885 0.027 Uiso calc U . R 1 . .
C C31 0.2452(6) 0.7610(4) 0.3115(5) 0.031(3) Uani d . . G 1 . .
C C32 0.1348(5) 0.8233(5) 0.3308(5) 0.031(3) Uani d . . G 1 . .
H H32 0.086006 0.78658 0.359448 0.037 Uiso calc U . R 1 . .
C C33 0.0957(5) 0.9393(5) 0.3081(5) 0.036(3) Uani d . . G 1 . .
H H33 0.020267 0.981913 0.321321 0.043 Uiso calc U . R 1 . .
C C34 0.1671(6) 0.9931(4) 0.2662(5) 0.042(3) Uani d . . G 1 . .
H H34 0.140438 1.072397 0.250708 0.05 Uiso calc U . R 1 . .
C C35 0.2776(6) 0.9308(5) 0.2469(5) 0.040(3) Uani d . . G 1 . .
H H35 0.32635 0.96755 0.218223 0.048 Uiso calc U . R 1 . .
C C36 0.3166(5) 0.8148(5) 0.2695(5) 0.032(3) Uani d . . G 1 . .
H H36 0.392091 0.772216 0.256349 0.038 Uiso calc U . R 1 . .
C C1 0.2639(9) 0.5956(8) 0.2534(7) 0.025(2) Uani d . . . 1 . .
C C38 0.2806(9) 0.4819(8) 0.1780(7) 0.027(2) Uani d . . . 1 . .
C C39 0.2552(9) 0.5892(8) 0.1103(7) 0.026(2) Uani d . . . 1 . .
C C40 0.2329(6) 0.7728(4) 0.1079(5) 0.027(2) Uani d . . G 1 . .
C C41 0.3259(5) 0.7922(5) 0.0608(5) 0.028(2) Uani d . . G 1 . .
C C42 0.3175(5) 0.9020(6) 0.0112(5) 0.034(3) Uani d . . G 1 . .
H H42 0.380952 0.915216 -0.02094 0.04 Uiso calc U . R 1 . .
C C43 0.2162(6) 0.9925(4) 0.0086(5) 0.037(3) Uani d . . G 1 . .
C C44 0.1232(5) 0.9731(5) 0.0556(5) 0.039(3) Uani d . . G 1 . .
H H44 0.054012 1.034972 0.05387 0.047 Uiso calc U . R 1 . .
C C45 0.1316(5) 0.8633(6) 0.1053(5) 0.038(3) Uani d . . G 1 . .
C C46 0.0311(9) 0.8426(9) 0.1550(7) 0.035(3) Uani d . . . 1 . .
H H46A -0.006358 0.840385 0.109625 0.052 Uiso calc U . R 1 . .
H H46B -0.018495 0.903524 0.179943 0.052 Uiso calc U . R 1 . .
H H46C 0.052488 0.770274 0.207805 0.052 Uiso calc U . R 1 . .
C C47 0.2103(12) 1.1112(9) -0.0447(9) 0.057(4) Uani d . . . 1 . .
H H47A 0.162049 1.159954 -0.007445 0.085 Uiso calc U . R 1 . .
H H47B 0.181104 1.140483 -0.106844 0.085 Uiso calc U . R 1 . .
H H47C 0.284107 1.109879 -0.054114 0.085 Uiso calc U . R 1 . .
C C48 0.4401(9) 0.6954(8) 0.0626(8) 0.039(3) Uani d . . . 1 . .
H H48A 0.451553 0.640474 0.127562 0.058 Uiso calc U . R 1 . .
H H48B 0.496514 0.725759 0.042164 0.058 Uiso calc U . R 1 . .
H H48C 0.445189 0.658126 0.019139 0.058 Uiso calc U . R 1 . .
C C49 0.2467(6) 0.6270(6) 0.0066(3) 0.035(3) Uani d . . G 1 . .
C C50 0.3365(5) 0.5731(5) -0.0469(5) 0.036(3) Uani d . . G 1 . .
H H50 0.40083 0.514301 -0.016706 0.043 Uiso calc U . R 1 . .
C C51 0.3322(6) 0.6053(6) -0.1447(5) 0.046(3) Uani d . . G 1 . .
H H51 0.393623 0.568458 -0.181312 0.055 Uiso calc U . R 1 . .
C C52 0.2381(7) 0.6913(6) -0.1889(3) 0.046(3) Uani d . . G 1 . .
H H52 0.23518 0.713305 -0.255774 0.055 Uiso calc U . R 1 . .
C C53 0.1483(6) 0.7452(5) -0.1354(5) 0.045(3) Uani d . . G 1 . .
H H53 0.083943 0.803995 -0.165629 0.054 Uiso calc U . R 1 . .
C C54 0.1525(5) 0.7130(5) -0.0376(5) 0.038(3) Uani d . . G 1 . .
H H54 0.091148 0.749839 -0.001022 0.046 Uiso calc U . R 1 . .
C C55 0.3082(6) 0.3784(4) 0.1573(4) 0.024(2) Uani d . . G 1 . .
C C56 0.2336(5) 0.3764(5) 0.1119(5) 0.035(3) Uani d . . G 1 . .
H H56 0.1657 0.439908 0.095826 0.043 Uiso calc U . R 1 . .
C C57 0.2583(6) 0.2816(6) 0.0899(5) 0.046(3) Uani d . . G 1 . .
H H57 0.207287 0.280284 0.058849 0.055 Uiso calc U . R 1 . .
C C58 0.3576(7) 0.1888(5) 0.1134(5) 0.043(3) Uani d . . G 1 . .
H H58 0.374463 0.12397 0.098341 0.051 Uiso calc U . R 1 . .
C C59 0.4322(5) 0.1907(4) 0.1588(5) 0.039(3) Uani d . . G 1 . .
H H59 0.500054 0.127279 0.17481 0.047 Uiso calc U . R 1 . .
C C60 0.4075(5) 0.2856(5) 0.1807(4) 0.030(2) Uani d . . G 1 . .
H H60 0.458469 0.286903 0.211787 0.035 Uiso calc U . R 1 . .
N N1 0.2445(7) 0.5586(6) 0.4326(5) 0.0218(18) Uani d . . . 1 . .
N N2 0.2271(7) 0.4092(7) 0.5386(6) 0.025(2) Uani d . . . 1 . .
N N3 0.2820(7) 0.4886(6) 0.2657(5) 0.0243(19) Uani d . . . 1 . .
N N4 0.2457(7) 0.6587(6) 0.1593(5) 0.023(2) Uani d . . . 1 . .
Se Se1 0.47979(10) 0.36042(9) 0.36944(8) 0.0316(4) Uani d . . . 1 . .
Se Se2 0.46041(10) 0.54523(9) 0.33662(8) 0.0331(4) Uani d . . . 1 . .


_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 N3 . 1.577(13) ?
B1 C2 . 1.588(15) ?
B1 C37 . 1.610(12) ?
B1 Se1 . 2.114(12) ?
B2 N1 . 1.566(13) ?
B2 C1 . 1.600(15) ?
B2 C31 . 1.640(12) ?
B2 Se2 . 2.114(13) ?
C37 C7 . 1.39 ?
C37 C6 . 1.39 ?
C7 C3 . 1.39 ?
C7 H7 . 0.95 ?
C3 C4 . 1.39 ?
C3 H3 . 0.95 ?
C4 C5 . 1.39 ?
C4 H4 . 0.95 ?
C5 C6 . 1.39 ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C2 N1 . 1.334(11) ?
C2 N2 . 1.372(12) ?
C8 C9 . 1.363(13) ?
C8 N1 . 1.410(12) ?
C8 C25 . 1.480(10) ?
C9 N2 . 1.379(12) ?
C9 C19 . 1.505(11) ?
C10 C11 . 1.39 ?
C10 C15 . 1.39 ?
C10 N2 . 1.438(8) ?
C11 C12 . 1.39 ?
C11 C18 . 1.513(11) ?
C12 C13 . 1.39 ?
C12 H12 . 0.95 ?
C13 C14 . 1.39 ?
C13 C17 . 1.510(10) ?
C14 C15 . 1.39 ?
C14 H14 . 0.95 ?
C15 C16 . 1.511(11) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.39 ?
C19 C24 . 1.39 ?
C20 C21 . 1.39 ?
C20 H20 . 0.95 ?
C21 C22 . 1.39 ?
C21 H21 . 0.95 ?
C22 C23 . 1.39 ?
C22 H22 . 0.95 ?
C23 C24 . 1.39 ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C26 . 1.39 ?
C25 C30 . 1.39 ?
C26 C27 . 1.39 ?
C26 H26 . 0.95 ?
C27 C28 . 1.39 ?
C27 H27 . 0.95 ?
C28 C29 . 1.39 ?
C28 H28 . 0.95 ?
C29 C30 . 1.39 ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 C32 . 1.39 ?
C31 C36 . 1.39 ?
C32 C33 . 1.39 ?
C32 H32 . 0.95 ?
C33 C34 . 1.39 ?
C33 H33 . 0.95 ?
C34 C35 . 1.39 ?
C34 H34 . 0.95 ?
C35 C36 . 1.39 ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C1 N3 . 1.357(12) ?
C1 N4 . 1.369(12) ?
C38 C39 . 1.386(13) ?
C38 N3 . 1.395(12) ?
C38 C55 . 1.487(11) ?
C39 N4 . 1.413(12) ?
C39 C49 . 1.477(11) ?
C40 C41 . 1.39 ?
C40 C45 . 1.39 ?
C40 N4 . 1.429(8) ?
C41 C42 . 1.39 ?
C41 C48 . 1.537(12) ?
C42 C43 . 1.39 ?
C42 H42 . 0.95 ?
C43 C44 . 1.39 ?
C43 C47 . 1.516(11) ?
C44 C45 . 1.39 ?
C44 H44 . 0.95 ?
C45 C46 . 1.499(11) ?
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 C50 . 1.39 ?
C49 C54 . 1.39 ?
C50 C51 . 1.39 ?
C50 H50 . 0.95 ?
C51 C52 . 1.39 ?
C51 H51 . 0.95 ?
C52 C53 . 1.39 ?
C52 H52 . 0.95 ?
C53 C54 . 1.39 ?
C53 H53 . 0.95 ?
C54 H54 . 0.95 ?
C55 C56 . 1.39 ?
C55 C60 . 1.39 ?
C56 C57 . 1.39 ?
C56 H56 . 0.95 ?
C57 C58 . 1.39 ?
C57 H57 . 0.95 ?
C58 C59 . 1.39 ?
C58 H58 . 0.95 ?
C59 C60 . 1.39 ?
C59 H59 . 0.95 ?
C60 H60 . 0.95 ?
Se1 Se2 . 2.3543(18) ?

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
N3 B1 C2 . . 107.2(8) ?
N3 B1 C37 . . 113.9(8) ?
C2 B1 C37 . . 119.4(8) ?
N3 B1 Se1 . . 103.1(6) ?
C2 B1 Se1 . . 101.2(7) ?
C37 B1 Se1 . . 110.2(7) ?
N1 B2 C1 . . 107.6(8) ?
N1 B2 C31 . . 115.7(9) ?
C1 B2 C31 . . 114.3(8) ?
N1 B2 Se2 . . 104.4(7) ?
C1 B2 Se2 . . 103.5(8) ?
C31 B2 Se2 . . 110.2(6) ?
C7 C37 C6 . . 120.0 ?
C7 C37 B1 . . 118.4(6) ?
C6 C37 B1 . . 121.4(6) ?
C3 C7 C37 . . 120.0 ?
C3 C7 H7 . . 120.0 ?
C37 C7 H7 . . 120.0 ?
C7 C3 C4 . . 120.0 ?
C7 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C6 C5 C4 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C37 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C37 C6 H6 . . 120.0 ?
N1 C2 N2 . . 105.9(8) ?
N1 C2 B1 . . 125.0(8) ?
N2 C2 B1 . . 128.2(8) ?
C9 C8 N1 . . 105.3(9) ?
C9 C8 C25 . . 127.7(9) ?
N1 C8 C25 . . 127.0(8) ?
C8 C9 N2 . . 107.9(9) ?
C8 C9 C19 . . 127.9(9) ?
N2 C9 C19 . . 124.2(8) ?
C11 C10 C15 . . 120.0 ?
C11 C10 N2 . . 121.0(5) ?
C15 C10 N2 . . 118.9(5) ?
C12 C11 C10 . . 120.0 ?
C12 C11 C18 . . 118.6(5) ?
C10 C11 C18 . . 121.4(5) ?
C11 C12 C13 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C14 C13 C12 . . 120.0 ?
C14 C13 C17 . . 120.0(6) ?
C12 C13 C17 . . 120.0(6) ?
C15 C14 C13 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C14 C15 C10 . . 120.0 ?
C14 C15 C16 . . 119.0(6) ?
C10 C15 C16 . . 121.0(6) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 C17 H17A . . 109.5 ?
C13 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C13 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C11 C18 H18A . . 109.5 ?
C11 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C11 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 C24 . . 120.0 ?
C20 C19 C9 . . 119.5(6) ?
C24 C19 C9 . . 120.4(6) ?
C21 C20 C19 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C20 C21 C22 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C23 C22 C21 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C22 C23 C24 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C23 C24 C19 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C19 C24 H24 . . 120.0 ?
C26 C25 C30 . . 120.0 ?
C26 C25 C8 . . 118.8(6) ?
C30 C25 C8 . . 121.1(6) ?
C25 C26 C27 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C28 C27 C26 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C27 C28 C29 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
C30 C29 C28 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
C28 C29 H29 . . 120.0 ?
C29 C30 C25 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C25 C30 H30 . . 120.0 ?
C32 C31 C36 . . 120.0 ?
C32 C31 B2 . . 118.8(6) ?
C36 C31 B2 . . 121.1(6) ?
C33 C32 C31 . . 120.0 ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C32 C33 C34 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.0 ?
C33 C34 H34 . . 120.0 ?
C35 C34 H34 . . 120.0 ?
C36 C35 C34 . . 120.0 ?
C36 C35 H35 . . 120.0 ?
C34 C35 H35 . . 120.0 ?
C35 C36 C31 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C31 C36 H36 . . 120.0 ?
N3 C1 N4 . . 107.4(8) ?
N3 C1 B2 . . 121.8(8) ?
N4 C1 B2 . . 129.6(8) ?
C39 C38 N3 . . 107.9(9) ?
C39 C38 C55 . . 124.9(9) ?
N3 C38 C55 . . 127.1(8) ?
C38 C39 N4 . . 105.6(9) ?
C38 C39 C49 . . 129.5(9) ?
N4 C39 C49 . . 124.7(8) ?
C41 C40 C45 . . 120.0 ?
C41 C40 N4 . . 118.1(6) ?
C45 C40 N4 . . 121.9(6) ?
C40 C41 C42 . . 120.0 ?
C40 C41 C48 . . 122.2(6) ?
C42 C41 C48 . . 117.8(6) ?
C41 C42 C43 . . 120.0 ?
C41 C42 H42 . . 120.0 ?
C43 C42 H42 . . 120.0 ?
C44 C43 C42 . . 120.0 ?
C44 C43 C47 . . 121.4(7) ?
C42 C43 C47 . . 118.6(7) ?
C43 C44 C45 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C44 C45 C40 . . 120.0 ?
C44 C45 C46 . . 119.9(6) ?
C40 C45 C46 . . 120.1(6) ?
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 ?
C50 C49 C54 . . 120.0 ?
C50 C49 C39 . . 117.9(6) ?
C54 C49 C39 . . 122.1(6) ?
C49 C50 C51 . . 120.0 ?
C49 C50 H50 . . 120.0 ?
C51 C50 H50 . . 120.0 ?
C52 C51 C50 . . 120.0 ?
C52 C51 H51 . . 120.0 ?
C50 C51 H51 . . 120.0 ?
C51 C52 C53 . . 120.0 ?
C51 C52 H52 . . 120.0 ?
C53 C52 H52 . . 120.0 ?
C54 C53 C52 . . 120.0 ?
C54 C53 H53 . . 120.0 ?
C52 C53 H53 . . 120.0 ?
C53 C54 C49 . . 120.0 ?
C53 C54 H54 . . 120.0 ?
C49 C54 H54 . . 120.0 ?
C56 C55 C60 . . 120.0 ?
C56 C55 C38 . . 118.8(6) ?
C60 C55 C38 . . 121.2(6) ?
C55 C56 C57 . . 120.0 ?
C55 C56 H56 . . 120.0 ?
C57 C56 H56 . . 120.0 ?
C58 C57 C56 . . 120.0 ?
C58 C57 H57 . . 120.0 ?
C56 C57 H57 . . 120.0 ?
C57 C58 C59 . . 120.0 ?
C57 C58 H58 . . 120.0 ?
C59 C58 H58 . . 120.0 ?
C60 C59 C58 . . 120.0 ?
C60 C59 H59 . . 120.0 ?
C58 C59 H59 . . 120.0 ?
C59 C60 C55 . . 120.0 ?
C59 C60 H60 . . 120.0 ?
C55 C60 H60 . . 120.0 ?
C2 N1 C8 . . 111.0(8) ?
C2 N1 B2 . . 116.9(8) ?
C8 N1 B2 . . 130.7(8) ?
C2 N2 C9 . . 109.8(8) ?
C2 N2 C10 . . 127.2(8) ?
C9 N2 C10 . . 122.1(7) ?
C1 N3 C38 . . 109.4(8) ?
C1 N3 B1 . . 118.4(8) ?
C38 N3 B1 . . 131.8(8) ?
C1 N4 C39 . . 109.6(8) ?
C1 N4 C40 . . 129.6(8) ?
C39 N4 C40 . . 120.3(7) ?
B1 Se1 Se2 . . 98.7(3) ?
B2 Se2 Se1 . . 97.6(3) ?

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

data_rei1088m
_database_code_depnum_ccdc_archive 'CCDC 1902299'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-03-30 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H58 B2 Cl2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         999.68

_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                   8.0320(2)
_cell_length_b                   12.9483(3)
_cell_length_c                   13.2734(3)
_cell_angle_alpha                93.7410(9)
_cell_angle_beta                 92.4577(8)
_cell_angle_gamma                104.6101(9)
_cell_volume                     1330.44(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.3296
_cell_measurement_theta_max      30.9918
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             526

_exptl_absorpt_coefficient_mu    0.169
_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  0.90
_exptl_absorpt_correction_T_max  0.98

_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            55990
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         31.10
_diffrn_reflns_theta_full        31.10
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             8530
_reflns_number_gt                6501
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1121
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         8530
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+0.7625P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.260
_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    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP Version 5'
_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 0.38364(19) 0.39908(12) 0.55142(11) 0.0164(3) Uani d . . . 1 . .
C C1 0.55447(16) 0.47790(10) 0.40099(9) 0.0163(2) Uani d . . . 1 . .
C C2 0.43013(17) 0.30189(11) 0.37874(10) 0.0177(2) Uani d . . . 1 . .
C C3 0.52213(17) 0.32935(10) 0.29661(10) 0.0172(2) Uani d . . . 1 . .
C C4 0.31580(18) 0.19471(11) 0.39232(10) 0.0191(3) Uani d . . . 1 . .
C C5 0.15189(19) 0.16503(12) 0.34329(11) 0.0257(3) Uani d . . . 1 . .
H H5 0.111766 0.215211 0.306183 0.031 Uiso calc U . R 1 . .
C C6 0.0470(2) 0.06268(13) 0.34836(13) 0.0314(3) Uani d . . . 1 . .
H H6 -0.065187 0.04352 0.315583 0.038 Uiso calc U . R 1 . .
C C7 0.1048(2) -0.01153(12) 0.40080(12) 0.0298(3) Uani d . . . 1 . .
H H7 0.033289 -0.081889 0.403314 0.036 Uiso calc U . R 1 . .
C C8 0.2669(2) 0.01712(12) 0.44954(12) 0.0283(3) Uani d . . . 1 . .
H H8 0.306699 -0.033658 0.485976 0.034 Uiso calc U . R 1 . .
C C9 0.37226(19) 0.11967(11) 0.44564(11) 0.0234(3) Uani d . . . 1 . .
H H9 0.483539 0.138702 0.479589 0.028 Uiso calc U . R 1 . .
C C10 0.55208(17) 0.26122(11) 0.20898(10) 0.0180(2) Uani d . . . 1 . .
C C11 0.6159(2) 0.17258(12) 0.22554(12) 0.0258(3) Uani d . . . 1 . .
H H11 0.637321 0.155757 0.292688 0.031 Uiso calc U . R 1 . .
C C12 0.6484(2) 0.10882(12) 0.14411(13) 0.0295(3) Uani d . . . 1 . .
H H12 0.692052 0.048724 0.15596 0.035 Uiso calc U . R 1 . .
C C13 0.61735(19) 0.13235(12) 0.04582(12) 0.0251(3) Uani d . . . 1 . .
H H13 0.640089 0.088761 -0.009608 0.03 Uiso calc U . R 1 . .
C C14 0.55303(18) 0.21977(11) 0.02883(11) 0.0216(3) Uani d . . . 1 . .
H H14 0.53126 0.236045 -0.038462 0.026 Uiso calc U . R 1 . .
C C15 0.52024(17) 0.28372(11) 0.10977(10) 0.0188(2) Uani d . . . 1 . .
H H15 0.475681 0.343376 0.097425 0.023 Uiso calc U . R 1 . .
C C16 0.70512(16) 0.49891(10) 0.23920(9) 0.0153(2) Uani d . . . 1 . .
C C17 0.63169(16) 0.54984(10) 0.16646(9) 0.0153(2) Uani d . . . 1 . .
C C18 0.44256(16) 0.54556(11) 0.15877(10) 0.0187(2) Uani d . . . 1 . .
H H18A 0.380478 0.490536 0.200582 0.028 Uiso calc U . R 1 . .
H H18B 0.398073 0.528059 0.088154 0.028 Uiso calc U . R 1 . .
H H18C 0.425971 0.615316 0.182581 0.028 Uiso calc U . R 1 . .
C C19 0.73952(17) 0.60398(11) 0.09695(10) 0.0192(3) Uani d . . . 1 . .
H H19 0.692735 0.640464 0.047581 0.023 Uiso calc U . R 1 . .
C C20 0.91350(18) 0.60627(11) 0.09760(11) 0.0230(3) Uani d . . . 1 . .
C C21 1.0280(2) 0.66526(14) 0.02213(15) 0.0376(4) Uani d . . . 1 . .
H H21A 0.956986 0.678064 -0.03527 0.056 Uiso calc U . R 1 . .
H H21B 1.104958 0.622264 -0.001861 0.056 Uiso calc U . R 1 . .
H H21C 1.096827 0.733921 0.054282 0.056 Uiso calc U . R 1 . .
C C22 0.97929(17) 0.55142(12) 0.16971(12) 0.0238(3) Uani d . . . 1 . .
H H22 1.097799 0.551892 0.170352 0.029 Uiso calc U . R 1 . .
C C23 0.87830(17) 0.49622(11) 0.24052(10) 0.0198(3) Uani d . . . 1 . .
C C24 0.95211(19) 0.43328(13) 0.31422(12) 0.0278(3) Uani d . . . 1 . .
H H24A 0.908804 0.356597 0.294311 0.042 Uiso calc U . R 1 . .
H H24B 0.917354 0.448716 0.382285 0.042 Uiso calc U . R 1 . .
H H24C 1.078166 0.453602 0.31398 0.042 Uiso calc U . R 1 . .
C C25 0.45661(17) 0.31826(10) 0.61763(9) 0.0170(2) Uani d . . . 1 . .
C C26 0.63214(18) 0.32071(11) 0.61678(10) 0.0211(3) Uani d . . . 1 . .
H H26 0.705208 0.371398 0.578867 0.025 Uiso calc U . R 1 . .
C C27 0.7023(2) 0.25083(13) 0.67000(11) 0.0271(3) Uani d . . . 1 . .
H H27 0.821437 0.25376 0.667726 0.032 Uiso calc U . R 1 . .
C C28 0.5973(2) 0.17693(13) 0.72634(12) 0.0303(3) Uani d . . . 1 . .
H H28 0.643944 0.128691 0.762496 0.036 Uiso calc U . R 1 . .
C C29 0.4237(2) 0.17403(12) 0.72948(11) 0.0279(3) Uani d . . . 1 . .
H H29 0.351726 0.124134 0.768586 0.033 Uiso calc U . R 1 . .
C C30 0.35442(19) 0.24380(11) 0.67567(10) 0.0211(3) Uani d . . . 1 . .
H H30 0.235271 0.240647 0.678527 0.025 Uiso calc U . R 1 . .
C C31 1.1152(2) 0.09322(14) 0.97739(15) 0.0353(4) Uani d . . . 1 . .
H H31 1.19438 0.157263 0.961784 0.042 Uiso calc U . R 1 . .
C C32 0.9820(2) 0.04155(14) 0.90770(14) 0.0342(4) Uani d . . . 1 . .
H H32 0.969715 0.070069 0.844461 0.041 Uiso calc U . R 1 . .
C C33 0.8667(2) -0.05206(14) 0.93073(14) 0.0351(4) Uani d . . . 1 . .
H H33 0.775332 -0.087793 0.883164 0.042 Uiso calc U . R 1 . .
Cl Cl1 0.14044(4) 0.36010(3) 0.53608(2) 0.02188(8) Uani d . . . 1 . .
N N1 0.45220(14) 0.39498(9) 0.44297(8) 0.0172(2) Uani d . . . 1 . .
N N2 0.59653(14) 0.43920(9) 0.31066(8) 0.0160(2) Uani d . . . 1 . .


_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 . 1.5656(18) ?
B1 C25 . 1.6113(19) ?
B1 C1 2_666 1.620(2) ?
B1 Cl1 . 1.8887(15) ?
C1 N1 . 1.3455(17) ?
C1 N2 . 1.3582(16) ?
C2 C3 . 1.3594(18) ?
C2 N1 . 1.3986(17) ?
C2 C4 . 1.4851(19) ?
C3 N2 . 1.3935(17) ?
C3 C10 . 1.4787(18) ?
C4 C9 . 1.3911(19) ?
C4 C5 . 1.394(2) ?
C5 C6 . 1.387(2) ?
C6 C7 . 1.381(2) ?
C7 C8 . 1.380(2) ?
C8 C9 . 1.388(2) ?
C10 C15 . 1.3940(18) ?
C10 C11 . 1.3960(19) ?
C11 C12 . 1.391(2) ?
C12 C13 . 1.385(2) ?
C13 C14 . 1.385(2) ?
C14 C15 . 1.3883(19) ?
C16 C17 . 1.3948(17) ?
C16 C23 . 1.3996(17) ?
C16 N2 . 1.4438(16) ?
C17 C19 . 1.3927(18) ?
C17 C18 . 1.5048(17) ?
C19 C20 . 1.3899(19) ?
C20 C22 . 1.391(2) ?
C20 C21 . 1.503(2) ?
C22 C23 . 1.383(2) ?
C23 C24 . 1.5068(19) ?
C25 C30 . 1.3960(19) ?
C25 C26 . 1.4028(19) ?
C26 C27 . 1.393(2) ?
C27 C28 . 1.388(2) ?
C28 C29 . 1.388(2) ?
C29 C30 . 1.393(2) ?
C31 C33 2_757 1.379(3) ?
C31 C32 . 1.386(2) ?
C32 C33 . 1.388(2) ?

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 C25 . . 108.81(10) ?
N1 B1 C1 . 2_666 107.60(11) ?
C25 B1 C1 . 2_666 112.70(11) ?
N1 B1 Cl1 . . 107.23(9) ?
C25 B1 Cl1 . . 112.06(9) ?
C1 B1 Cl1 2_666 . 108.21(9) ?
N1 C1 N2 . . 107.05(11) ?
N1 C1 B1 . 2_666 126.77(11) ?
N2 C1 B1 . 2_666 126.17(11) ?
C3 C2 N1 . . 107.23(11) ?
C3 C2 C4 . . 125.73(12) ?
N1 C2 C4 . . 126.84(12) ?
C2 C3 N2 . . 106.70(11) ?
C2 C3 C10 . . 129.83(12) ?
N2 C3 C10 . . 123.41(11) ?
C9 C4 C5 . . 118.78(13) ?
C9 C4 C2 . . 121.94(12) ?
C5 C4 C2 . . 119.06(12) ?
C6 C5 C4 . . 120.41(14) ?
C7 C6 C5 . . 120.37(15) ?
C8 C7 C6 . . 119.62(14) ?
C7 C8 C9 . . 120.42(15) ?
C8 C9 C4 . . 120.39(14) ?
C15 C10 C11 . . 118.82(13) ?
C15 C10 C3 . . 121.79(12) ?
C11 C10 C3 . . 119.39(12) ?
C12 C11 C10 . . 120.25(14) ?
C13 C12 C11 . . 120.44(14) ?
C14 C13 C12 . . 119.62(13) ?
C13 C14 C15 . . 120.25(13) ?
C14 C15 C10 . . 120.62(13) ?
C17 C16 C23 . . 122.25(12) ?
C17 C16 N2 . . 119.21(11) ?
C23 C16 N2 . . 118.33(11) ?
C19 C17 C16 . . 117.57(11) ?
C19 C17 C18 . . 119.58(11) ?
C16 C17 C18 . . 122.82(11) ?
C20 C19 C17 . . 122.00(13) ?
C19 C20 C22 . . 118.19(13) ?
C19 C20 C21 . . 121.28(14) ?
C22 C20 C21 . . 120.53(14) ?
C23 C22 C20 . . 122.33(12) ?
C22 C23 C16 . . 117.57(12) ?
C22 C23 C24 . . 120.79(12) ?
C16 C23 C24 . . 121.62(13) ?
C30 C25 C26 . . 117.24(12) ?
C30 C25 B1 . . 123.77(12) ?
C26 C25 B1 . . 118.99(12) ?
C27 C26 C25 . . 121.81(14) ?
C28 C27 C26 . . 119.70(14) ?
C29 C28 C27 . . 119.51(14) ?
C28 C29 C30 . . 120.44(14) ?
C29 C30 C25 . . 121.28(14) ?
C33 C31 C32 2_757 . 120.26(16) ?
C31 C32 C33 . . 119.69(18) ?
C31 C33 C32 2_757 . 120.04(16) ?
C1 N1 C2 . . 109.41(11) ?
C1 N1 B1 . . 125.46(11) ?
C2 N1 B1 . . 124.87(11) ?
C1 N2 C3 . . 109.59(11) ?
C1 N2 C16 . . 126.88(11) ?
C3 N2 C16 . . 123.51(11) ?

