# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
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data_mo_lzy_hy_150k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2308268'
loop_
_audit_author_name
_audit_author_address
'Yong Huang'
;Sichuan University
China
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H2 Cl2), C49 H36 B N O'
_chemical_formula_sum            'C51 H40 B Cl4 N O'
_chemical_formula_weight         835.45
_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'
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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_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                   9.2148(4)
_cell_length_b                   13.8751(7)
_cell_length_c                   16.7722(8)
_cell_angle_alpha                74.990(2)
_cell_angle_beta                 87.948(2)
_cell_angle_gamma                80.579(2)
_cell_volume                     2043.28(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5743
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1574 before and 0.0919 after correction.
The Ratio of minimum to maximum transmission is 0.7703.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56158
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6926
_reflns_number_total             9376
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.038
_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)+(0.0778P)²+1.7876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C36(H36),
  C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl -0.15276(9) 0.02893(6) 0.39781(5) 0.0532(2) Uani 1 1 d . . . . .
Cl2 Cl 0.15811(9) 0.02642(7) 0.35724(6) 0.0588(2) Uani 1 1 d . . . . .
Cl3 Cl 0.51390(13) 0.05767(11) 0.26191(7) 0.0843(4) Uani 1 1 d . . . . .
Cl4 Cl 0.52264(14) -0.04743(10) 0.13375(11) 0.1028(5) Uani 1 1 d . . . . .
O1 O 0.11772(17) 0.53126(12) 0.56283(9) 0.0226(3) Uani 1 1 d . . . . .
N1 N 0.68274(19) 0.33861(15) 0.20155(11) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.1591(2) 0.36997(18) 0.65578(14) 0.0235(5) Uani 1 1 d . . . . .
H1 H 0.0995 0.3956 0.6954 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1848(2) 0.43147(17) 0.57918(13) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.2735(2) 0.39365(17) 0.52125(13) 0.0191(4) Uani 1 1 d . . . . .
B4 B 0.2967(2) 0.46524(19) 0.43988(15) 0.0183(5) Uani 1 1 d . . . . .
C5 C 0.3935(2) 0.43037(16) 0.37507(13) 0.0175(4) Uani 1 1 d . . . . .
C6 C 0.4146(2) 0.50206(16) 0.30092(13) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.5110(2) 0.47031(17) 0.24343(13) 0.0211(4) Uani 1 1 d . . . . .
H7 H 0.5293 0.5168 0.1930 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5801(2) 0.37039(18) 0.26037(13) 0.0209(4) Uani 1 1 d . . . . .
C9 C 0.6311(2) 0.31786(16) 0.13126(13) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.7291(2) 0.27585(16) 0.07883(13) 0.0189(4) Uani 1 1 d . . . . .
C11 C 0.8944(2) 0.25162(16) 0.09454(12) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.9512(2) 0.13802(16) 0.11048(13) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.9086(3) 0.06028(18) 0.17171(15) 0.0280(5) Uani 1 1 d . . . . .
H13 H 0.8340 0.0734 0.2098 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9786(3) -0.0382(2) 0.17596(17) 0.0370(6) Uani 1 1 d . . . . .
H14 H 0.9515 -0.0930 0.2176 0.044 Uiso 1 1 calc R U . . .
C15 C 1.0866(3) -0.05680(19) 0.12041(18) 0.0398(7) Uani 1 1 d . . . . .
H15 H 1.1335 -0.1243 0.1249 0.048 Uiso 1 1 calc R U . . .
C16 C 0.0627(2) 0.69797(18) 0.47895(15) 0.0245(5) Uani 1 1 d . . . . .
H16 H 0.0032 0.7167 0.5216 0.029 Uiso 1 1 calc R U . . .
C17 C 0.0796(2) 0.76730(18) 0.40472(15) 0.0263(5) Uani 1 1 d . . . . .
H17 H 0.0303 0.8348 0.3969 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1662(2) 0.74184(17) 0.34087(14) 0.0236(5) Uani 1 1 d . . . . .
H18 H 0.1755 0.7918 0.2909 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2389(2) 0.64323(17) 0.35046(13) 0.0196(4) Uani 1 1 d . . . . .
C20 C 0.2224(2) 0.57242(17) 0.42533(13) 0.0194(4) Uani 1 1 d . . . . .
C21 C 0.2237(2) 0.26934(19) 0.67236(14) 0.0260(5) Uani 1 1 d . . . . .
H21 H 0.2076 0.2258 0.7247 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3116(2) 0.22931(18) 0.61533(14) 0.0241(5) Uani 1 1 d . . . . .
H22 H 0.3527 0.1596 0.6289 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3390(2) 0.29162(17) 0.53864(13) 0.0190(4) Uani 1 1 d . . . . .
C24 C 0.4381(2) 0.25090(16) 0.47453(13) 0.0205(4) Uani 1 1 d . . . . .
C25 C 0.5891(3) 0.2058(2) 0.51569(15) 0.0335(6) Uani 1 1 d . . . . .
H25A H 0.6326 0.2592 0.5299 0.050 Uiso 1 1 calc R U . . .
H25B H 0.6539 0.1766 0.4775 0.050 Uiso 1 1 calc R U . . .
H25C H 0.5770 0.1530 0.5660 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3681(3) 0.1677(2) 0.45243(17) 0.0346(6) Uani 1 1 d . . . . .
H26A H 0.3528 0.1162 0.5030 0.052 Uiso 1 1 calc R U . . .
H26B H 0.4337 0.1366 0.4156 0.052 Uiso 1 1 calc R U . . .
H26C H 0.2734 0.1974 0.4247 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4627(2) 0.32888(16) 0.39289(13) 0.0181(4) Uani 1 1 d . . . . .
C28 C 0.4799(2) 0.33884(19) 0.11215(14) 0.0257(5) Uani 1 1 d . . . . .
H28 H 0.4127 0.3678 0.1471 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4281(2) 0.3180(2) 0.04346(15) 0.0290(5) Uani 1 1 d . . . . .
H29 H 0.3258 0.3336 0.0310 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5237(3) 0.2745(2) -0.00753(15) 0.0311(6) Uani 1 1 d . . . . .
H30 H 0.4878 0.2585 -0.0542 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6724(3) 0.25457(19) 0.01059(14) 0.0269(5) Uani 1 1 d . . . . .
H31 H 0.7383 0.2253 -0.0248 0.032 Uiso 1 1 calc R U . . .
C32 C 1.1285(3) 0.02053(19) 0.05821(16) 0.0326(6) Uani 1 1 d . . . . .
H32 H 1.2025 0.0068 0.0199 0.039 Uiso 1 1 calc R U . . .
C33 C 1.0589(2) 0.11929(17) 0.05320(14) 0.0231(5) Uani 1 1 d . . . . .
C34 C 1.0758(2) 0.21494(17) -0.00577(13) 0.0205(4) Uani 1 1 d . . . . .
C35 C 0.9799(2) 0.29254(16) 0.01666(12) 0.0173(4) Uani 1 1 d . . . . .
C36 C 0.9724(2) 0.39173(17) -0.02890(13) 0.0221(5) Uani 1 1 d . . . . .
H36 H 0.9061 0.4442 -0.0141 0.027 Uiso 1 1 calc R U . . .
C37 C 1.0635(3) 0.4133(2) -0.09682(14) 0.0281(5) Uani 1 1 d . . . . .
H37 H 1.0605 0.4812 -0.1283 0.034 Uiso 1 1 calc R U . . .
C38 C 1.1590(3) 0.3363(2) -0.11896(14) 0.0302(6) Uani 1 1 d . . . . .
H38 H 1.2208 0.3523 -0.1655 0.036 Uiso 1 1 calc R U . . .
C39 C 1.1657(2) 0.2368(2) -0.07443(14) 0.0281(5) Uani 1 1 d . . . . .
H39 H 1.2303 0.1844 -0.0904 0.034 Uiso 1 1 calc R U . . .
C40 C 0.9379(2) 0.29154(16) 0.16560(12) 0.0172(4) Uani 1 1 d . . . . .
C41 C 0.8334(2) 0.33259(16) 0.21520(13) 0.0178(4) Uani 1 1 d . . . . .
C42 C 0.8811(2) 0.36921(17) 0.27877(13) 0.0202(4) Uani 1 1 d . . . . .
H42 H 0.8107 0.3980 0.3123 0.024 Uiso 1 1 calc R U . . .
C43 C 1.0292(2) 0.36381(17) 0.29298(13) 0.0221(5) Uani 1 1 d . . . . .
H43 H 1.0598 0.3895 0.3358 0.027 Uiso 1 1 calc R U . . .
C44 C 1.1336(2) 0.32116(19) 0.24513(14) 0.0253(5) Uani 1 1 d . . . . .
H44 H 1.2356 0.3160 0.2556 0.030 Uiso 1 1 calc R U . . .
C45 C 1.0865(2) 0.28633(18) 0.18202(14) 0.0225(5) Uani 1 1 d . . . . .
H45 H 1.1579 0.2579 0.1487 0.027 Uiso 1 1 calc R U . . .
C46 C 0.5563(2) 0.29959(17) 0.33299(13) 0.0205(4) Uani 1 1 d . . . . .
H46 H 0.6036 0.2314 0.3419 0.025 Uiso 1 1 calc R U . . .
C47 C 0.3311(2) 0.61166(16) 0.28013(13) 0.0198(4) Uani 1 1 d . . . . .
C48 C 0.2246(3) 0.62051(19) 0.20869(14) 0.0271(5) Uani 1 1 d . . . . .
H48A H 0.2808 0.6059 0.1613 0.041 Uiso 1 1 calc R U . . .
H48B H 0.1690 0.6892 0.1927 0.041 Uiso 1 1 calc R U . . .
H48C H 0.1562 0.5720 0.2267 0.041 Uiso 1 1 calc R U . . .
C49 C 0.4413(3) 0.68542(19) 0.25177(17) 0.0318(6) Uani 1 1 d . . . . .
H49A H 0.5099 0.6785 0.2970 0.048 Uiso 1 1 calc R U . . .
H49B H 0.3881 0.7548 0.2359 0.048 Uiso 1 1 calc R U . . .
H49C H 0.4963 0.6700 0.2043 0.048 Uiso 1 1 calc R U . . .
C50 C 0.1359(2) 0.60002(17) 0.48856(13) 0.0204(4) Uani 1 1 d . . . . .
C52 C -0.0062(4) 0.0986(2) 0.3771(2) 0.0528(8) Uani 1 1 d . . . . .
H52A H -0.0323 0.1569 0.3288 0.063 Uiso 1 1 calc R U . . .
H52B H 0.0083 0.1253 0.4250 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4483(6) 0.0579(3) 0.1664(3) 0.0777(13) Uani 1 1 d . . . . .
H51A H 0.3400 0.0621 0.1692 0.093 Uiso 1 1 calc R U . . .
H51B H 0.4705 0.1190 0.1252 0.093 Uiso 1 1 calc R U . . .


_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
Cl1 C52 1.760(4) . ?
Cl2 C52 1.746(4) . ?
Cl3 C51 1.731(4) . ?
Cl4 C51 1.723(4) . ?
O1 C2 1.382(3) . ?
O1 C50 1.383(3) . ?
N1 C8 1.444(3) . ?
N1 C9 1.400(3) . ?
N1 C41 1.400(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(3) . ?
C1 C21 1.386(3) . ?
C2 C3 1.398(3) . ?
C3 B4 1.497(3) . ?
C3 C23 1.404(3) . ?
B4 C5 1.508(3) . ?
B4 C20 1.493(3) . ?
C5 C6 1.407(3) . ?
C5 C27 1.407(3) . ?
C6 C7 1.394(3) . ?
C6 C47 1.545(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 C46 1.389(3) . ?
C9 C10 1.402(3) . ?
C9 C28 1.407(3) . ?
C10 C11 1.522(3) . ?
C10 C31 1.392(3) . ?
C11 C12 1.534(3) . ?
C11 C35 1.529(3) . ?
C11 C40 1.529(3) . ?
C12 C13 1.381(3) . ?
C12 C33 1.397(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C32 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C16 C50 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 C20 1.400(3) . ?
C19 C47 1.543(3) . ?
C20 C50 1.399(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 C24 1.545(3) . ?
C24 C25 1.537(3) . ?
C24 C26 1.539(3) . ?
C24 C27 1.545(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C46 1.398(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.397(3) . ?
C33 C34 1.463(3) . ?
C34 C35 1.399(3) . ?
C34 C39 1.392(3) . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(3) . ?
C40 C45 1.394(3) . ?
C41 C42 1.405(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.544(3) . ?
C47 C49 1.536(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

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
C2 O1 C50 121.97(16) . . ?
C9 N1 C8 120.13(17) . . ?
C9 N1 C41 121.34(17) . . ?
C41 N1 C8 118.50(17) . . ?
C2 C1 H1 121.4 . . ?
C2 C1 C21 117.2(2) . . ?
C21 C1 H1 121.4 . . ?
O1 C2 C1 116.72(19) . . ?
O1 C2 C3 122.03(19) . . ?
C1 C2 C3 121.2(2) . . ?
C2 C3 B4 118.0(2) . . ?
C2 C3 C23 121.2(2) . . ?
C23 C3 B4 120.86(19) . . ?
C3 B4 C5 121.0(2) . . ?
C20 B4 C3 117.95(19) . . ?
C20 B4 C5 121.1(2) . . ?
C6 C5 B4 118.19(19) . . ?
C6 C5 C27 123.25(19) . . ?
C27 C5 B4 118.51(19) . . ?
C5 C6 C47 122.65(18) . . ?
C7 C6 C5 117.68(19) . . ?
C7 C6 C47 119.62(19) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 N1 119.3(2) . . ?
C46 C8 N1 118.3(2) . . ?
C46 C8 C7 122.36(19) . . ?
N1 C9 C10 120.56(18) . . ?
N1 C9 C28 120.49(19) . . ?
C10 C9 C28 118.94(19) . . ?
C9 C10 C11 122.36(18) . . ?
C31 C10 C9 118.54(19) . . ?
C31 C10 C11 119.10(19) . . ?
C10 C11 C12 111.74(17) . . ?
C10 C11 C35 111.48(17) . . ?
C10 C11 C40 111.61(17) . . ?
C35 C11 C12 100.58(16) . . ?
C40 C11 C12 110.55(16) . . ?
C40 C11 C35 110.40(16) . . ?
C13 C12 C11 127.9(2) . . ?
C13 C12 C33 121.4(2) . . ?
C33 C12 C11 110.77(19) . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C14 118.0(2) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C32 121.6(2) . . ?
C32 C15 H15 119.2 . . ?
C17 C16 H16 121.3 . . ?
C17 C16 C50 117.4(2) . . ?
C50 C16 H16 121.3 . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.6(2) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 117.9(2) . . ?
C18 C19 C47 121.3(2) . . ?
C20 C19 C47 120.72(19) . . ?
C19 C20 B4 120.89(19) . . ?
C50 C20 B4 118.1(2) . . ?
C50 C20 C19 121.0(2) . . ?
C1 C21 H21 118.6 . . ?
C1 C21 C22 122.7(2) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C3 C23 C24 120.72(19) . . ?
C22 C23 C3 117.7(2) . . ?
C22 C23 C24 121.6(2) . . ?
C23 C24 C27 116.22(18) . . ?
C25 C24 C23 107.20(18) . . ?
C25 C24 C26 110.0(2) . . ?
C25 C24 C27 107.93(18) . . ?
C26 C24 C23 108.05(18) . . ?
C26 C24 C27 107.39(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C27 C24 122.66(18) . . ?
C46 C27 C5 117.3(2) . . ?
C46 C27 C24 120.04(19) . . ?
C9 C28 H28 119.6 . . ?
C29 C28 C9 120.9(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(2) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(2) . . ?
C31 C30 H30 120.6 . . ?
C10 C31 H31 118.8 . . ?
C30 C31 C10 122.3(2) . . ?
C30 C31 H31 118.8 . . ?
C15 C32 H32 120.9 . . ?
C15 C32 C33 118.2(2) . . ?
C33 C32 H32 120.9 . . ?
C12 C33 C32 120.1(2) . . ?
C12 C33 C34 108.98(19) . . ?
C32 C33 C34 130.9(2) . . ?
C35 C34 C33 108.27(19) . . ?
C39 C34 C33 131.5(2) . . ?
C39 C34 C35 120.2(2) . . ?
C34 C35 C11 111.29(18) . . ?
C36 C35 C11 127.93(19) . . ?
C36 C35 C34 120.8(2) . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.8(2) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 120.7 . . ?
C38 C39 C34 118.7(2) . . ?
C38 C39 H39 120.7 . . ?
C41 C40 C11 122.17(18) . . ?
C45 C40 C11 119.11(18) . . ?
C45 C40 C41 118.72(19) . . ?
N1 C41 C42 120.03(18) . . ?
C40 C41 N1 120.79(18) . . ?
C40 C41 C42 119.17(19) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(2) . . ?
C45 C44 H44 120.6 . . ?
C40 C45 H45 118.9 . . ?
C44 C45 C40 122.1(2) . . ?
C44 C45 H45 118.9 . . ?
C8 C46 C27 119.8(2) . . ?
C8 C46 H46 120.1 . . ?
C27 C46 H46 120.1 . . ?
C19 C47 C6 116.00(17) . . ?
C19 C47 C48 107.50(17) . . ?
C48 C47 C6 106.10(17) . . ?
C49 C47 C6 109.35(18) . . ?
C49 C47 C19 107.93(18) . . ?
C49 C47 C48 109.86(19) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C50 C16 116.88(19) . . ?
O1 C50 C20 121.93(19) . . ?
C16 C50 C20 121.2(2) . . ?
Cl1 C52 H52A 109.1 . . ?
Cl1 C52 H52B 109.1 . . ?
Cl2 C52 Cl1 112.65(17) . . ?
Cl2 C52 H52A 109.1 . . ?
Cl2 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
Cl3 C51 H51A 108.9 . . ?
Cl3 C51 H51B 108.9 . . ?
Cl4 C51 Cl3 113.4(2) . . ?
Cl4 C51 H51A 108.9 . . ?
Cl4 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?

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
O1 C2 C3 B4 0.9(3) . . . . ?
O1 C2 C3 C23 -179.06(19) . . . . ?
N1 C8 C46 C27 177.15(18) . . . . ?
N1 C9 C10 C11 -0.5(3) . . . . ?
N1 C9 C10 C31 178.7(2) . . . . ?
N1 C9 C28 C29 -179.5(2) . . . . ?
N1 C41 C42 C43 180.0(2) . . . . ?
C1 C2 C3 B4 -179.7(2) . . . . ?
C1 C2 C3 C23 0.3(3) . . . . ?
C1 C21 C22 C23 0.9(3) . . . . ?
C2 O1 C50 C16 179.71(19) . . . . ?
C2 O1 C50 C20 0.5(3) . . . . ?
C2 C1 C21 C22 -0.1(3) . . . . ?
C2 C3 B4 C5 178.67(19) . . . . ?
C2 C3 B4 C20 -0.6(3) . . . . ?
C2 C3 C23 C22 0.5(3) . . . . ?
C2 C3 C23 C24 -179.31(19) . . . . ?
C3 B4 C5 C6 -178.04(19) . . . . ?
C3 B4 C5 C27 -0.4(3) . . . . ?
C3 B4 C20 C19 -179.73(19) . . . . ?
C3 B4 C20 C50 0.3(3) . . . . ?
C3 C23 C24 C25 122.2(2) . . . . ?
C3 C23 C24 C26 -119.3(2) . . . . ?
C3 C23 C24 C27 1.4(3) . . . . ?
B4 C3 C23 C22 -179.52(19) . . . . ?
B4 C3 C23 C24 0.7(3) . . . . ?
B4 C5 C6 C7 176.38(19) . . . . ?
B4 C5 C6 C47 -6.0(3) . . . . ?
B4 C5 C27 C24 2.7(3) . . . . ?
B4 C5 C27 C46 -177.59(19) . . . . ?
B4 C20 C50 O1 -0.2(3) . . . . ?
B4 C20 C50 C16 -179.4(2) . . . . ?
C5 B4 C20 C19 1.0(3) . . . . ?
C5 B4 C20 C50 -179.01(19) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C5 C6 C47 C19 8.3(3) . . . . ?
C5 C6 C47 C48 -111.0(2) . . . . ?
C5 C6 C47 C49 130.6(2) . . . . ?
C5 C27 C46 C8 1.4(3) . . . . ?
C6 C5 C27 C24 -179.80(19) . . . . ?
C6 C5 C27 C46 -0.1(3) . . . . ?
C6 C7 C8 N1 -178.40(18) . . . . ?
C6 C7 C8 C46 0.3(3) . . . . ?
C7 C6 C47 C19 -174.13(18) . . . . ?
C7 C6 C47 C48 66.6(2) . . . . ?
C7 C6 C47 C49 -51.8(3) . . . . ?
C7 C8 C46 C27 -1.6(3) . . . . ?
C8 N1 C9 C10 -172.6(2) . . . . ?
C8 N1 C9 C28 7.4(3) . . . . ?
C8 N1 C41 C40 172.7(2) . . . . ?
C8 N1 C41 C42 -8.1(3) . . . . ?
C9 N1 C8 C7 -79.5(3) . . . . ?
C9 N1 C8 C46 101.8(2) . . . . ?
C9 N1 C41 C40 -9.4(3) . . . . ?
C9 N1 C41 C42 169.8(2) . . . . ?
C9 C10 C11 C12 116.7(2) . . . . ?
C9 C10 C11 C35 -131.6(2) . . . . ?
C9 C10 C11 C40 -7.6(3) . . . . ?
C9 C10 C31 C30 0.7(4) . . . . ?
C9 C28 C29 C30 1.0(4) . . . . ?
C10 C9 C28 C29 0.5(4) . . . . ?
C10 C11 C12 C13 -58.8(3) . . . . ?
C10 C11 C12 C33 121.68(19) . . . . ?
C10 C11 C35 C34 -121.17(19) . . . . ?
C10 C11 C35 C36 59.7(3) . . . . ?
C10 C11 C40 C41 7.8(3) . . . . ?
C10 C11 C40 C45 -172.61(19) . . . . ?
C11 C10 C31 C30 180.0(2) . . . . ?
C11 C12 C13 C14 -178.3(2) . . . . ?
C11 C12 C33 C32 178.1(2) . . . . ?
C11 C12 C33 C34 -2.9(2) . . . . ?
C11 C35 C36 C37 178.1(2) . . . . ?
C11 C40 C41 N1 0.1(3) . . . . ?
C11 C40 C41 C42 -179.11(19) . . . . ?
C11 C40 C45 C44 179.9(2) . . . . ?
C12 C11 C35 C34 -2.6(2) . . . . ?
C12 C11 C35 C36 178.3(2) . . . . ?
C12 C11 C40 C41 -117.2(2) . . . . ?
C12 C11 C40 C45 62.4(2) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C12 C33 C34 C35 1.1(2) . . . . ?
C12 C33 C34 C39 -178.8(2) . . . . ?
C13 C12 C33 C32 -1.5(3) . . . . ?
C13 C12 C33 C34 177.5(2) . . . . ?
C13 C14 C15 C32 -0.7(4) . . . . ?
C14 C15 C32 C33 0.5(4) . . . . ?
C15 C32 C33 C12 0.6(3) . . . . ?
C15 C32 C33 C34 -178.2(2) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C16 C50 O1 -179.71(19) . . . . ?
C17 C16 C50 C20 -0.5(3) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C17 C18 C19 C47 177.88(19) . . . . ?
C18 C19 C20 B4 179.80(19) . . . . ?
C18 C19 C20 C50 -0.2(3) . . . . ?
C18 C19 C47 C6 175.97(19) . . . . ?
C18 C19 C47 C48 -65.5(3) . . . . ?
C18 C19 C47 C49 52.9(3) . . . . ?
C19 C20 C50 O1 179.78(19) . . . . ?
C19 C20 C50 C16 0.6(3) . . . . ?
C20 B4 C5 C6 1.2(3) . . . . ?
C20 B4 C5 C27 178.89(19) . . . . ?
C20 C19 C47 C6 -5.9(3) . . . . ?
C20 C19 C47 C48 112.6(2) . . . . ?
C20 C19 C47 C49 -129.0(2) . . . . ?
C21 C1 C2 O1 178.91(19) . . . . ?
C21 C1 C2 C3 -0.5(3) . . . . ?
C21 C22 C23 C3 -1.1(3) . . . . ?
C21 C22 C23 C24 178.71(19) . . . . ?
C22 C23 C24 C25 -57.6(3) . . . . ?
C22 C23 C24 C26 60.9(3) . . . . ?
C22 C23 C24 C27 -178.35(19) . . . . ?
C23 C3 B4 C5 -1.3(3) . . . . ?
C23 C3 B4 C20 179.38(19) . . . . ?
C23 C24 C27 C5 -3.2(3) . . . . ?
C23 C24 C27 C46 177.06(18) . . . . ?
C24 C27 C46 C8 -178.84(19) . . . . ?
C25 C24 C27 C5 -123.6(2) . . . . ?
C25 C24 C27 C46 56.7(3) . . . . ?
C26 C24 C27 C5 117.9(2) . . . . ?
C26 C24 C27 C46 -61.9(3) . . . . ?
C27 C5 C6 C7 -1.2(3) . . . . ?
C27 C5 C6 C47 176.44(19) . . . . ?
C28 C9 C10 C11 179.5(2) . . . . ?
C28 C9 C10 C31 -1.3(3) . . . . ?
C28 C29 C30 C31 -1.6(4) . . . . ?
C29 C30 C31 C10 0.7(4) . . . . ?
C31 C10 C11 C12 -62.5(3) . . . . ?
C31 C10 C11 C35 49.2(3) . . . . ?
C31 C10 C11 C40 173.2(2) . . . . ?
C32 C33 C34 C35 180.0(2) . . . . ?
C32 C33 C34 C39 0.0(4) . . . . ?
C33 C12 C13 C14 1.2(3) . . . . ?
C33 C34 C35 C11 1.1(2) . . . . ?
C33 C34 C35 C36 -179.72(19) . . . . ?
C33 C34 C39 C38 -179.4(2) . . . . ?
C34 C35 C36 C37 -1.0(3) . . . . ?
C35 C11 C12 C13 -177.2(2) . . . . ?
C35 C11 C12 C33 3.3(2) . . . . ?
C35 C11 C40 C41 132.4(2) . . . . ?
C35 C11 C40 C45 -48.0(3) . . . . ?
C35 C34 C39 C38 0.7(3) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
C37 C38 C39 C34 -0.9(3) . . . . ?
C39 C34 C35 C11 -178.96(19) . . . . ?
C39 C34 C35 C36 0.2(3) . . . . ?
C40 C11 C12 C13 66.2(3) . . . . ?
C40 C11 C12 C33 -113.37(19) . . . . ?
C40 C11 C35 C34 114.17(19) . . . . ?
C40 C11 C35 C36 -64.9(3) . . . . ?
C40 C41 C42 C43 -0.8(3) . . . . ?
C41 N1 C8 C7 98.4(2) . . . . ?
C41 N1 C8 C46 -80.4(3) . . . . ?
C41 N1 C9 C10 9.6(3) . . . . ?
C41 N1 C9 C28 -170.4(2) . . . . ?
C41 C40 C45 C44 -0.6(3) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C42 C43 C44 C45 1.4(4) . . . . ?
C43 C44 C45 C40 -0.8(4) . . . . ?
C45 C40 C41 N1 -179.4(2) . . . . ?
C45 C40 C41 C42 1.3(3) . . . . ?
C47 C6 C7 C8 -176.66(19) . . . . ?
C47 C19 C20 B4 1.6(3) . . . . ?
C47 C19 C20 C50 -178.40(19) . . . . ?
C50 O1 C2 C1 179.67(18) . . . . ?
C50 O1 C2 C3 -0.9(3) . . . . ?
C50 C16 C17 C18 0.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
