# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_0328_zdk_mo
_database_code_depnum_ccdc_archive 'CCDC 2295656'
loop_
_audit_author_name
_audit_author_address
Z-A
;XIAN JIAOTONG UNIVERSITY
China
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H57 B2 N Se'
_chemical_formula_sum            'C55 H57 B2 N Se'
_chemical_formula_weight         832.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.7692(5)
_cell_length_b                   12.3869(6)
_cell_length_c                   31.3291(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4567.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.215
_cell_measurement_theta_min      2.164
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1306 before and 0.0781 after correction.
The Ratio of minimum to maximum transmission is 0.8836.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.885
_diffrn_reflns_theta_min         1.768
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                7495
_reflns_number_total             10806
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 2564 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         10806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C15(H15), C16(H16),
 C18(H18), C22(H22), C24(H24), C31(H31), C33(H33), C40(H40), C42(H42), C49(H49),
  C51(H51)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B -0.8355(4) -0.8607(4) -0.23211(14) 0.0312(10) Uani 1 1 d . . . . .
C1 C -1.5624(4) -0.6132(5) -0.0960(2) 0.0733(18) Uani 1 1 d . . . . .
H1A H -1.598874 -0.681302 -0.104094 0.110 Uiso 1 1 calc GR . . . .
H1B H -1.581542 -0.557357 -0.116955 0.110 Uiso 1 1 calc GR . . . .
H1C H -1.589272 -0.591039 -0.067726 0.110 Uiso 1 1 calc GR . . . .
N1 N -1.0790(3) -0.6741(3) -0.08856(10) 0.0287(8) Uani 1 1 d . . . . .
Se1 Se -0.84619(4) -0.77449(3) -0.06236(2) 0.03656(12) Uani 1 1 d . . . . .
B2 B -0.8469(5) -0.4341(4) 0.04490(13) 0.0320(10) Uani 1 1 d . . . . .
C2 C -1.4347(4) -0.6285(4) -0.09481(16) 0.0443(12) Uani 1 1 d . . . . .
C3 C -1.3858(3) -0.6956(4) -0.06514(17) 0.0437(11) Uani 1 1 d . . . . .
H3 H -1.432397 -0.731727 -0.044926 0.052 Uiso 1 1 calc R . . . .
C4 C -1.2694(3) -0.7112(3) -0.06433(13) 0.0364(9) Uani 1 1 d . . . . .
H4 H -1.237063 -0.760252 -0.044433 0.044 Uiso 1 1 calc R . . . .
C5 C -1.2001(3) -0.6559(3) -0.09223(13) 0.0286(9) Uani 1 1 d . . . . .
C6 C -1.2467(4) -0.5851(3) -0.12108(13) 0.0332(10) Uani 1 1 d . . . . .
H6 H -1.199127 -0.543773 -0.139339 0.040 Uiso 1 1 calc R . . . .
C7 C -1.3639(4) -0.5747(4) -0.12326(14) 0.0412(11) Uani 1 1 d . . . . .
H7 H -1.396429 -0.529837 -0.144607 0.049 Uiso 1 1 calc R . . . .
C8 C -1.0735(3) -0.5270(3) -0.03670(13) 0.0340(10) Uani 1 1 d . . . . .
H8 H -1.147192 -0.505132 -0.045563 0.041 Uiso 1 1 calc R . . . .
C9 C -1.0191(3) -0.4704(3) -0.00468(12) 0.0343(10) Uani 1 1 d . . . . .
H9 H -1.058525 -0.413747 0.009390 0.041 Uiso 1 1 calc R . . . .
C10 C -0.9065(3) -0.4946(3) 0.00775(12) 0.0305(9) Uani 1 1 d . . . . .
C11 C -0.8559(4) -0.5817(3) -0.01321(11) 0.0306(9) Uani 1 1 d . . . . .
H11 H -0.779266 -0.598971 -0.006640 0.037 Uiso 1 1 calc R . . . .
C12 C -0.9120(3) -0.6437(3) -0.04294(12) 0.0298(9) Uani 1 1 d . . . . .
C13 C -1.0221(3) -0.6158(3) -0.05632(11) 0.0283(9) Uani 1 1 d . . . . .
C14 C -1.0222(3) -0.7253(3) -0.12278(11) 0.0273(8) Uani 1 1 d . . . . .
C15 C -1.0737(3) -0.7369(3) -0.16286(12) 0.0301(9) Uani 1 1 d . . . . .
H15 H -1.149158 -0.711818 -0.167096 0.036 Uiso 1 1 calc R . . . .
C16 C -1.0156(3) -0.7844(3) -0.19624(11) 0.0298(9) Uani 1 1 d . . . . .
H16 H -1.053433 -0.792591 -0.222824 0.036 Uiso 1 1 calc R . . . .
C17 C -0.9038(3) -0.8211(3) -0.19271(12) 0.0285(9) Uani 1 1 d . . . . .
C18 C -0.8557(4) -0.8127(3) -0.15190(11) 0.0300(8) Uani 1 1 d . . . . .
H18 H -0.780768 -0.838965 -0.147551 0.036 Uiso 1 1 calc R . . . .
C19 C -0.9130(3) -0.7679(3) -0.11784(11) 0.0282(8) Uani 1 1 d . . . . .
C20 C -0.9026(3) -0.8836(3) -0.27485(13) 0.0337(10) Uani 1 1 d . . . . .
C21 C -0.9951(4) -0.9564(4) -0.27590(14) 0.0397(11) Uani 1 1 d . . . . .
C22 C -1.0615(4) -0.9660(4) -0.31259(16) 0.0517(13) Uani 1 1 d . . . . .
H22 H -1.121367 -1.017429 -0.313033 0.062 Uiso 1 1 calc R . . . .
C23 C -1.0429(4) -0.9034(5) -0.34808(15) 0.0550(14) Uani 1 1 d . . . . .
C24 C -0.9515(4) -0.8338(4) -0.34761(14) 0.0530(14) Uani 1 1 d . . . . .
H24 H -0.936644 -0.791341 -0.372242 0.064 Uiso 1 1 calc R . . . .
C25 C -0.8801(4) -0.8234(4) -0.31242(13) 0.0405(11) Uani 1 1 d . . . . .
C26 C -0.7806(4) -0.7470(4) -0.31469(14) 0.0576(15) Uani 1 1 d . . . . .
H26A H -0.794380 -0.685227 -0.295862 0.086 Uiso 1 1 calc GR . . . .
H26B H -0.771285 -0.721589 -0.344105 0.086 Uiso 1 1 calc GR . . . .
H26C H -0.711493 -0.784644 -0.305592 0.086 Uiso 1 1 calc GR . . . .
C27 C -1.0226(4) -1.0295(4) -0.23884(15) 0.0465(12) Uani 1 1 d . . . . .
H27A H -1.100281 -1.015344 -0.229079 0.070 Uiso 1 1 calc GR . . . .
H27B H -0.969225 -1.015683 -0.215462 0.070 Uiso 1 1 calc GR . . . .
H27C H -1.016140 -1.104977 -0.247901 0.070 Uiso 1 1 calc GR . . . .
C28 C -1.1206(5) -0.9077(6) -0.38668(16) 0.080(2) Uani 1 1 d . . . . .
H28A H -1.163904 -0.975217 -0.386293 0.120 Uiso 1 1 calc GR . . . .
H28B H -1.074869 -0.904193 -0.412788 0.120 Uiso 1 1 calc GR . . . .
H28C H -1.173113 -0.846322 -0.385887 0.120 Uiso 1 1 calc GR . . . .
C29 C -0.7019(4) -0.8715(4) -0.22814(13) 0.0350(10) Uani 1 1 d . . . . .
C30 C -0.6497(4) -0.9710(4) -0.23618(12) 0.0423(11) Uani 1 1 d . . . . .
C31 C -0.5315(4) -0.9814(5) -0.23190(14) 0.0506(13) Uani 1 1 d . . . . .
H31 H -0.497230 -1.049708 -0.236716 0.061 Uiso 1 1 calc R . . . .
C32 C -0.4641(4) -0.8950(5) -0.22093(14) 0.0498(13) Uani 1 1 d . . . . .
C33 C -0.5157(4) -0.7973(5) -0.21287(13) 0.0500(13) Uani 1 1 d . . . . .
H33 H -0.469918 -0.737474 -0.204875 0.060 Uiso 1 1 calc R . . . .
C34 C -0.6335(3) -0.7835(4) -0.21609(12) 0.0408(11) Uani 1 1 d . . . . .
C35 C -0.6805(4) -0.6727(4) -0.20785(17) 0.0551(14) Uani 1 1 d . . . . .
H35A H -0.738976 -0.656110 -0.229145 0.083 Uiso 1 1 calc GR . . . .
H35B H -0.619207 -0.619393 -0.209801 0.083 Uiso 1 1 calc GR . . . .
H35C H -0.714086 -0.670291 -0.179240 0.083 Uiso 1 1 calc GR . . . .
C36 C -0.7169(4) -1.0697(4) -0.24819(17) 0.0553(14) Uani 1 1 d . . . . .
H36A H -0.770492 -1.087066 -0.225258 0.083 Uiso 1 1 calc GR . . . .
H36B H -0.665047 -1.130615 -0.252530 0.083 Uiso 1 1 calc GR . . . .
H36C H -0.758948 -1.055721 -0.274623 0.083 Uiso 1 1 calc GR . . . .
C37 C -0.3357(4) -0.9062(5) -0.21827(16) 0.0748(18) Uani 1 1 d . . . . .
H37A H -0.316077 -0.979916 -0.209669 0.112 Uiso 1 1 calc GR . . . .
H37B H -0.305936 -0.855012 -0.197181 0.112 Uiso 1 1 calc GR . . . .
H37C H -0.302175 -0.890721 -0.246252 0.112 Uiso 1 1 calc GR . . . .
C38 C -0.7122(3) -0.4355(3) 0.04809(12) 0.0331(10) Uani 1 1 d . . . . .
C39 C -0.6432(4) -0.3958(3) 0.01471(13) 0.0376(10) Uani 1 1 d . . . . .
C40 C -0.5259(4) -0.3926(4) 0.01988(16) 0.0479(12) Uani 1 1 d . . . . .
H40 H -0.480489 -0.364917 -0.002660 0.058 Uiso 1 1 calc R . . . .
C41 C -0.4733(4) -0.4283(4) 0.05649(19) 0.0516(13) Uani 1 1 d . . . . .
C42 C -0.5404(4) -0.4690(4) 0.08865(15) 0.0446(12) Uani 1 1 d . . . . .
H42 H -0.505220 -0.495082 0.113918 0.054 Uiso 1 1 calc R . . . .
C43 C -0.6574(4) -0.4732(3) 0.08533(13) 0.0367(9) Uani 1 1 d . . . . .
C44 C -0.7238(4) -0.5206(4) 0.12199(13) 0.0436(11) Uani 1 1 d . . . . .
H44A H -0.778779 -0.467350 0.132412 0.065 Uiso 1 1 calc GR . . . .
H44B H -0.671574 -0.540058 0.145099 0.065 Uiso 1 1 calc GR . . . .
H44C H -0.764250 -0.585275 0.112272 0.065 Uiso 1 1 calc GR . . . .
C45 C -0.3443(4) -0.4229(4) 0.0613(2) 0.0748(17) Uani 1 1 d . . . . .
H45A H -0.308250 -0.449118 0.035056 0.112 Uiso 1 1 calc GR . . . .
H45B H -0.320637 -0.468164 0.085364 0.112 Uiso 1 1 calc GR . . . .
H45C H -0.321162 -0.348082 0.066520 0.112 Uiso 1 1 calc GR . . . .
C46 C -0.6918(4) -0.3533(4) -0.02651(14) 0.0482(12) Uani 1 1 d . . . . .
H46A H -0.683311 -0.407937 -0.048900 0.072 Uiso 1 1 calc GR . . . .
H46B H -0.651151 -0.287538 -0.034855 0.072 Uiso 1 1 calc GR . . . .
H46C H -0.772558 -0.336743 -0.022577 0.072 Uiso 1 1 calc GR . . . .
C47 C -0.9212(3) -0.3724(3) 0.07847(12) 0.0310(9) Uani 1 1 d . . . . .
C48 C -0.9035(3) -0.2611(3) 0.08607(12) 0.0344(10) Uani 1 1 d . . . . .
C49 C -0.9733(4) -0.2074(4) 0.11499(13) 0.0422(11) Uani 1 1 d . . . . .
H49 H -0.962867 -0.131938 0.118828 0.051 Uiso 1 1 calc R . . . .
C50 C -1.0564(4) -0.2583(4) 0.13823(13) 0.0423(11) Uani 1 1 d . . . . .
C51 C -1.0728(4) -0.3661(4) 0.13114(13) 0.0379(10) Uani 1 1 d . . . . .
H51 H -1.130054 -0.402619 0.146896 0.045 Uiso 1 1 calc R . . . .
C52 C -1.0087(4) -0.4245(4) 0.10172(13) 0.0347(10) Uani 1 1 d . . . . .
C53 C -1.0318(4) -0.5435(4) 0.09800(14) 0.0448(12) Uani 1 1 d . . . . .
H53A H -1.091893 -0.555636 0.076909 0.067 Uiso 1 1 calc GR . . . .
H53B H -1.056028 -0.571656 0.125772 0.067 Uiso 1 1 calc GR . . . .
H53C H -0.962376 -0.580670 0.088910 0.067 Uiso 1 1 calc GR . . . .
C54 C -0.8114(3) -0.1985(3) 0.06421(15) 0.0451(11) Uani 1 1 d . . . . .
H54A H -0.737900 -0.216487 0.077054 0.068 Uiso 1 1 calc GR . . . .
H54B H -0.825926 -0.121040 0.067479 0.068 Uiso 1 1 calc GR . . . .
H54C H -0.810263 -0.217046 0.033807 0.068 Uiso 1 1 calc GR . . . .
C55 C -1.1239(4) -0.1966(5) 0.17105(15) 0.0633(16) Uani 1 1 d . . . . .
H55A H -1.197359 -0.232228 0.175470 0.095 Uiso 1 1 calc GR . . . .
H55B H -1.136450 -0.122690 0.160976 0.095 Uiso 1 1 calc GR . . . .
H55C H -1.081871 -0.194907 0.198039 0.095 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C17 1.553(6) . ?
B1 C20 1.580(6) . ?
B1 C29 1.583(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.515(6) . ?
N1 C5 1.447(5) . ?
N1 C13 1.411(5) . ?
N1 C14 1.414(4) . ?
Se1 C12 1.896(4) . ?
Se1 C19 1.910(4) . ?
B2 C10 1.552(6) . ?
B2 C38 1.589(7) . ?
B2 C47 1.566(6) . ?
C2 C3 1.373(7) . ?
C2 C7 1.391(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(5) . ?
C5 C6 1.373(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.381(5) . ?
C8 C13 1.398(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.414(5) . ?
C10 C11 1.396(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(5) . ?
C12 C13 1.404(5) . ?
C14 C15 1.402(5) . ?
C14 C19 1.397(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(5) . ?
C17 C18 1.402(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(5) . ?
C20 C21 1.414(6) . ?
C20 C25 1.419(6) . ?
C21 C22 1.395(6) . ?
C21 C27 1.507(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(7) . ?
C23 C24 1.379(7) . ?
C23 C28 1.517(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(6) . ?
C25 C26 1.507(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.399(6) . ?
C29 C34 1.407(6) . ?
C30 C31 1.404(7) . ?
C30 C36 1.504(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(7) . ?
C32 C33 1.377(7) . ?
C32 C37 1.521(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(6) . ?
C34 C35 1.503(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.412(6) . ?
C38 C43 1.412(5) . ?
C39 C40 1.390(6) . ?
C39 C46 1.507(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(7) . ?
C41 C42 1.376(7) . ?
C41 C45 1.528(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(6) . ?
C43 C44 1.508(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.415(6) . ?
C47 C52 1.417(6) . ?
C48 C49 1.392(6) . ?
C48 C54 1.498(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(6) . ?
C50 C51 1.367(6) . ?
C50 C55 1.507(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(6) . ?
C52 C53 1.503(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 B1 C20 118.1(4) . . ?
C17 B1 C29 118.6(4) . . ?
C20 B1 C29 123.2(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C13 N1 C5 116.5(3) . . ?
C13 N1 C14 123.2(3) . . ?
C14 N1 C5 118.4(3) . . ?
C12 Se1 C19 95.02(17) . . ?
C10 B2 C38 119.5(4) . . ?
C10 B2 C47 119.2(4) . . ?
C47 B2 C38 121.3(3) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 C7 118.2(4) . . ?
C7 C2 C1 121.2(5) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 N1 117.1(4) . . ?
C6 C5 N1 123.0(4) . . ?
C6 C5 C4 119.9(4) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.3(4) . . ?
C6 C7 H7 119.3 . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C13 121.2(4) . . ?
C13 C8 H8 119.4 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 B2 121.9(4) . . ?
C11 C10 B2 122.3(4) . . ?
C11 C10 C9 115.7(4) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 C10 123.1(4) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 Se1 119.9(3) . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 Se1 119.4(3) . . ?
C8 C13 N1 120.8(3) . . ?
C8 C13 C12 117.5(3) . . ?
C12 C13 N1 121.7(3) . . ?
C15 C14 N1 121.3(3) . . ?
C19 C14 N1 121.4(3) . . ?
C19 C14 C15 117.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 123.1(4) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 B1 121.9(4) . . ?
C16 C17 C18 115.4(3) . . ?
C18 C17 B1 122.6(4) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.5(4) . . ?
C19 C18 H18 118.7 . . ?
C14 C19 Se1 119.7(3) . . ?
C18 C19 Se1 119.1(3) . . ?
C18 C19 C14 121.1(3) . . ?
C21 C20 B1 121.2(4) . . ?
C21 C20 C25 117.4(4) . . ?
C25 C20 B1 121.0(4) . . ?
C20 C21 C27 122.0(4) . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 C27 117.6(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(5) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 117.9(5) . . ?
C22 C23 C28 122.0(5) . . ?
C24 C23 C28 120.0(5) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.5(5) . . ?
C25 C24 H24 118.8 . . ?
C20 C25 C26 120.9(4) . . ?
C24 C25 C20 119.7(4) . . ?
C24 C25 C26 119.3(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 B1 119.7(4) . . ?
C30 C29 C34 118.6(4) . . ?
C34 C29 B1 121.6(4) . . ?
C29 C30 C31 119.9(5) . . ?
C29 C30 C36 122.0(4) . . ?
C31 C30 C36 118.1(4) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(5) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 118.4(4) . . ?
C31 C32 C37 121.1(5) . . ?
C33 C32 C37 120.5(5) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C29 C34 C35 122.9(4) . . ?
C33 C34 C29 119.4(5) . . ?
C33 C34 C35 117.6(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 B2 121.5(4) . . ?
C43 C38 B2 120.7(4) . . ?
C43 C38 C39 117.7(4) . . ?
C38 C39 C46 122.5(4) . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 C46 117.8(4) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 C39 122.3(4) . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C42 118.0(4) . . ?
C40 C41 C45 121.0(5) . . ?
C42 C41 C45 120.9(5) . . ?
C41 C42 H42 119.0 . . ?
C41 C42 C43 122.0(4) . . ?
C43 C42 H42 119.0 . . ?
C38 C43 C44 121.5(4) . . ?
C42 C43 C38 120.3(4) . . ?
C42 C43 C44 118.2(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C46 H46A 109.5 . . ?
C39 C46 H46B 109.5 . . ?
C39 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 B2 120.4(4) . . ?
C48 C47 C52 117.7(4) . . ?
C52 C47 B2 121.9(4) . . ?
C47 C48 C54 122.3(4) . . ?
C49 C48 C47 119.2(4) . . ?
C49 C48 C54 118.5(4) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 C48 123.1(4) . . ?
C50 C49 H49 118.5 . . ?
C49 C50 C55 120.3(4) . . ?
C51 C50 C49 117.6(4) . . ?
C51 C50 C55 122.1(4) . . ?
C50 C51 H51 118.7 . . ?
C50 C51 C52 122.6(4) . . ?
C52 C51 H51 118.7 . . ?
C47 C52 C53 122.5(4) . . ?
C51 C52 C47 119.8(4) . . ?
C51 C52 C53 117.6(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C17 C18 C19 173.7(4) . . . . ?
B1 C20 C21 C22 172.5(4) . . . . ?
B1 C20 C21 C27 -10.3(6) . . . . ?
B1 C20 C25 C24 -170.4(4) . . . . ?
B1 C20 C25 C26 8.9(6) . . . . ?
B1 C29 C30 C31 -178.8(4) . . . . ?
B1 C29 C30 C36 -0.6(6) . . . . ?
B1 C29 C34 C33 179.7(4) . . . . ?
B1 C29 C34 C35 -2.5(6) . . . . ?
C1 C2 C3 C4 179.0(5) . . . . ?
C1 C2 C7 C6 177.3(4) . . . . ?
N1 C5 C6 C7 178.3(4) . . . . ?
N1 C14 C15 C16 178.2(4) . . . . ?
N1 C14 C19 Se1 8.2(5) . . . . ?
N1 C14 C19 C18 -176.6(4) . . . . ?
Se1 C12 C13 N1 -9.3(5) . . . . ?
Se1 C12 C13 C8 171.2(3) . . . . ?
B2 C10 C11 C12 172.6(4) . . . . ?
B2 C38 C39 C40 176.2(4) . . . . ?
B2 C38 C39 C46 -2.2(6) . . . . ?
B2 C38 C43 C42 -176.7(4) . . . . ?
B2 C38 C43 C44 4.4(6) . . . . ?
B2 C47 C48 C49 177.8(4) . . . . ?
B2 C47 C48 C54 -2.6(6) . . . . ?
B2 C47 C52 C51 -179.8(4) . . . . ?
B2 C47 C52 C53 4.0(6) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
C3 C2 C7 C6 -2.1(7) . . . . ?
C3 C4 C5 N1 178.2(4) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C7 -3.5(6) . . . . ?
C5 N1 C13 C8 -15.5(6) . . . . ?
C5 N1 C13 C12 165.1(4) . . . . ?
C5 N1 C14 C15 14.1(6) . . . . ?
C5 N1 C14 C19 -164.8(4) . . . . ?
C5 C6 C7 C2 4.7(6) . . . . ?
C7 C2 C3 C4 -1.6(7) . . . . ?
C8 C9 C10 B2 -177.6(4) . . . . ?
C8 C9 C10 C11 -2.5(6) . . . . ?
C9 C8 C13 N1 179.0(4) . . . . ?
C9 C8 C13 C12 -1.5(6) . . . . ?
C9 C10 C11 C12 -2.4(6) . . . . ?
C10 B2 C38 C39 58.7(5) . . . . ?
C10 B2 C38 C43 -123.6(4) . . . . ?
C10 B2 C47 C48 -123.6(4) . . . . ?
C10 B2 C47 C52 55.5(5) . . . . ?
C10 C11 C12 Se1 -169.1(3) . . . . ?
C10 C11 C12 C13 5.4(6) . . . . ?
C11 C12 C13 N1 176.2(4) . . . . ?
C11 C12 C13 C8 -3.3(6) . . . . ?
C13 N1 C5 C4 -81.2(5) . . . . ?
C13 N1 C5 C6 97.0(5) . . . . ?
C13 N1 C14 C15 -149.3(4) . . . . ?
C13 N1 C14 C19 31.8(6) . . . . ?
C13 C8 C9 C10 4.5(7) . . . . ?
C14 N1 C5 C4 114.3(4) . . . . ?
C14 N1 C5 C6 -67.5(5) . . . . ?
C14 N1 C13 C8 148.2(4) . . . . ?
C14 N1 C13 C12 -31.3(6) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C15 C14 C19 Se1 -170.8(3) . . . . ?
C15 C14 C19 C18 4.4(6) . . . . ?
C15 C16 C17 B1 -172.0(4) . . . . ?
C15 C16 C17 C18 3.9(6) . . . . ?
C16 C17 C18 C19 -2.2(6) . . . . ?
C17 B1 C20 C21 -55.9(5) . . . . ?
C17 B1 C20 C25 117.3(4) . . . . ?
C17 B1 C29 C30 122.6(4) . . . . ?
C17 B1 C29 C34 -56.5(5) . . . . ?
C17 C18 C19 Se1 173.4(3) . . . . ?
C17 C18 C19 C14 -1.9(6) . . . . ?
C19 Se1 C12 C11 -149.8(3) . . . . ?
C19 Se1 C12 C13 35.7(3) . . . . ?
C19 C14 C15 C16 -2.8(6) . . . . ?
C20 B1 C17 C16 -13.4(6) . . . . ?
C20 B1 C17 C18 171.0(4) . . . . ?
C20 B1 C29 C30 -60.1(6) . . . . ?
C20 B1 C29 C34 120.8(4) . . . . ?
C20 C21 C22 C23 -2.4(7) . . . . ?
C21 C20 C25 C24 3.0(6) . . . . ?
C21 C20 C25 C26 -177.7(4) . . . . ?
C21 C22 C23 C24 3.7(7) . . . . ?
C21 C22 C23 C28 -175.2(4) . . . . ?
C22 C23 C24 C25 -1.5(7) . . . . ?
C23 C24 C25 C20 -1.8(7) . . . . ?
C23 C24 C25 C26 178.8(4) . . . . ?
C25 C20 C21 C22 -1.0(6) . . . . ?
C25 C20 C21 C27 176.2(4) . . . . ?
C27 C21 C22 C23 -179.7(4) . . . . ?
C28 C23 C24 C25 177.4(4) . . . . ?
C29 B1 C17 C16 164.0(4) . . . . ?
C29 B1 C17 C18 -11.6(6) . . . . ?
C29 B1 C20 C21 126.8(4) . . . . ?
C29 B1 C20 C25 -60.0(6) . . . . ?
C29 C30 C31 C32 -1.6(6) . . . . ?
C30 C29 C34 C33 0.6(6) . . . . ?
C30 C29 C34 C35 178.4(4) . . . . ?
C30 C31 C32 C33 1.9(6) . . . . ?
C30 C31 C32 C37 -177.3(4) . . . . ?
C31 C32 C33 C34 -0.9(7) . . . . ?
C32 C33 C34 C29 -0.4(6) . . . . ?
C32 C33 C34 C35 -178.2(4) . . . . ?
C34 C29 C30 C31 0.3(6) . . . . ?
C34 C29 C30 C36 178.5(4) . . . . ?
C36 C30 C31 C32 -179.9(4) . . . . ?
C37 C32 C33 C34 178.3(4) . . . . ?
C38 B2 C10 C9 -160.2(4) . . . . ?
C38 B2 C10 C11 25.0(6) . . . . ?
C38 B2 C47 C48 56.2(5) . . . . ?
C38 B2 C47 C52 -124.8(4) . . . . ?
C38 C39 C40 C41 0.8(7) . . . . ?
C39 C38 C43 C42 1.0(6) . . . . ?
C39 C38 C43 C44 -177.8(4) . . . . ?
C39 C40 C41 C42 0.6(8) . . . . ?
C39 C40 C41 C45 -179.5(5) . . . . ?
C40 C41 C42 C43 -1.1(7) . . . . ?
C41 C42 C43 C38 0.3(7) . . . . ?
C41 C42 C43 C44 179.2(4) . . . . ?
C43 C38 C39 C40 -1.5(6) . . . . ?
C43 C38 C39 C46 -179.9(4) . . . . ?
C45 C41 C42 C43 179.0(5) . . . . ?
C46 C39 C40 C41 179.2(4) . . . . ?
C47 B2 C10 C9 19.6(6) . . . . ?
C47 B2 C10 C11 -155.2(4) . . . . ?
C47 B2 C38 C39 -121.1(4) . . . . ?
C47 B2 C38 C43 56.6(5) . . . . ?
C47 C48 C49 C50 2.9(6) . . . . ?
C48 C47 C52 C51 -0.7(6) . . . . ?
C48 C47 C52 C53 -176.9(4) . . . . ?
C48 C49 C50 C51 -2.3(6) . . . . ?
C48 C49 C50 C55 176.1(4) . . . . ?
C49 C50 C51 C52 0.1(6) . . . . ?
C50 C51 C52 C47 1.3(6) . . . . ?
C50 C51 C52 C53 177.7(4) . . . . ?
C52 C47 C48 C49 -1.3(5) . . . . ?
C52 C47 C48 C54 178.3(4) . . . . ?
C54 C48 C49 C50 -176.8(4) . . . . ?
C55 C50 C51 C52 -178.2(4) . . . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
