# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_2022cesar113_0m
_database_code_depnum_ccdc_archive 'CCDC 2324974'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2024-01-11 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H46 B4 Dy2 N24 O4 S2, 4(C H2 Cl2), 1.8[H2O]'
_chemical_formula_sum            'C54 H57.60 B4 Cl8 Dy2 N24 O5.80 S2'
_chemical_formula_weight         1851.60
_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'
Dy Dy -0.1892 4.4098 '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'
S S 0.1246 0.1234 '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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   17.5240(13)
_cell_length_b                   17.5240(13)
_cell_length_c                   23.4960(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7215.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    102.00
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1893 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.6521.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.058
_diffrn_reflns_theta_min         1.858
_diffrn_ambient_temperature      102.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5867
_reflns_number_total             7142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²+20.6032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C19(H19), C11(H11), C25(H25), C20(H20), C10(H10), C22(H22),
 C18(H18), C23(H23), C17(H17), C21(H21), C16(H16), C9(H9), C12(H12), C6(H6),
 C24(H24), C13(H13), C14(H14), C7(H7), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Dy1 Dy 0.67455(2) 0.48329(2) 0.61025(2) 0.01279(6) Uani 1 1 d . . . . .
S1 S 0.56689(6) 0.10375(6) 0.63864(5) 0.0258(2) Uani 1 1 d . . . . .
Cl4 Cl 0.39417(7) -0.18095(7) 0.53961(6) 0.0432(3) Uani 1 1 d . . . . .
Cl1 Cl 0.62019(9) 0.23617(8) 0.77085(5) 0.0510(3) Uani 1 1 d . . . . .
Cl3 Cl 0.42509(8) -0.02248(7) 0.56517(6) 0.0490(3) Uani 1 1 d . . . . .
Cl2 Cl 0.46555(9) 0.29467(8) 0.77985(6) 0.0555(4) Uani 1 1 d . . . . .
O1 O 0.72124(14) 0.10061(13) 0.61647(11) 0.0157(5) Uani 1 1 d . . . . .
O2 O 0.63960(14) 0.35474(14) 0.61664(11) 0.0170(5) Uani 1 1 d . . . . .
N3 N 0.78187(17) 0.55628(17) 0.57097(13) 0.0154(6) Uani 1 1 d . . . . .
N2 N 0.70876(19) 0.48209(18) 0.46717(13) 0.0198(7) Uani 1 1 d . . . . .
N1 N 0.68638(17) 0.43497(18) 0.51058(13) 0.0174(7) Uani 1 1 d . . . . .
N6 N 0.64304(19) 0.60175(18) 0.49752(14) 0.0219(7) Uani 1 1 d . . . . .
N8 N 0.61866(18) 0.61583(17) 0.70892(13) 0.0162(6) Uani 1 1 d . . . . .
N4 N 0.78248(18) 0.58573(17) 0.51753(13) 0.0184(7) Uani 1 1 d . . . . .
N11 N 0.54537(18) 0.48192(18) 0.64778(13) 0.0185(7) Uani 1 1 d . . . . .
C2 C 0.6681(2) 0.2236(2) 0.61922(14) 0.0131(7) Uani 1 1 d . . . . .
N7 N 0.66280(17) 0.60695(17) 0.66131(13) 0.0165(6) Uani 1 1 d . . . . .
N12 N 0.52516(18) 0.50811(18) 0.70055(13) 0.0186(7) Uani 1 1 d . . . . .
N9 N 0.69521(18) 0.46054(18) 0.71483(13) 0.0183(7) Uani 1 1 d . . . . .
N5 N 0.60679(18) 0.57271(18) 0.54431(13) 0.0200(7) Uani 1 1 d . . . . .
C1 C 0.7293(2) 0.1720(2) 0.61745(14) 0.0136(7) Uani 1 1 d . . . . .
N10 N 0.64814(18) 0.49150(18) 0.75525(13) 0.0184(7) Uani 1 1 d . . . . .
C5 C 0.52184(19) 0.2439(2) 0.62443(15) 0.0146(7) Uani 1 1 d . . . . .
H5 H 0.520710 0.297365 0.617872 0.018 Uiso 1 1 calc R U . . .
C3 C 0.6875(2) 0.3013(2) 0.61752(14) 0.0137(7) Uani 1 1 d . . . . .
C8 C 0.6798(2) 0.3659(2) 0.48710(17) 0.0214(8) Uani 1 1 d . . . . .
H8 H 0.664627 0.321356 0.507189 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5890(2) 0.1982(2) 0.62442(15) 0.0153(7) Uani 1 1 d . . . . .
C19 C 0.6109(2) 0.6905(2) 0.72061(17) 0.0205(8) Uani 1 1 d . . . . .
H19 H 0.582924 0.711336 0.751568 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8449(2) 0.5831(2) 0.59631(17) 0.0210(8) Uani 1 1 d . . . . .
H11 H 0.859800 0.571108 0.634141 0.025 Uiso 1 1 calc R U . . .
C25 C 0.4824(2) 0.4519(2) 0.62500(18) 0.0229(9) Uani 1 1 d . . . . .
H25 H 0.479793 0.429423 0.588264 0.027 Uiso 1 1 calc R U . . .
C20 C 0.7465(2) 0.4190(2) 0.74390(17) 0.0247(9) Uani 1 1 d . . . . .
H20 H 0.786705 0.390553 0.726970 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7161(2) 0.4418(2) 0.41867(17) 0.0247(9) Uani 1 1 d . . . . .
H10 H 0.731290 0.461823 0.382847 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6709(3) 0.4693(2) 0.80753(17) 0.0262(9) Uani 1 1 d . . . . .
H22 H 0.647434 0.483558 0.842399 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6499(2) 0.7316(2) 0.68058(17) 0.0228(9) Uani 1 1 d . . . . .
H18 H 0.654770 0.785511 0.678131 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4507(2) 0.4940(2) 0.70914(18) 0.0260(9) Uani 1 1 d . . . . .
H23 H 0.422627 0.506972 0.742380 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6809(2) 0.6774(2) 0.64436(17) 0.0191(8) Uani 1 1 d . . . . .
H17 H 0.710977 0.688820 0.611822 0.023 Uiso 1 1 calc R U . . .
C21 C 0.7328(3) 0.4232(2) 0.80215(17) 0.0303(10) Uani 1 1 d . . . . .
H21 H 0.760745 0.399057 0.831758 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6029(3) 0.6615(2) 0.47733(19) 0.0283(10) Uani 1 1 d . . . . .
H16 H 0.616261 0.691750 0.445317 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6980(2) 0.3674(2) 0.42949(17) 0.0253(9) Uani 1 1 d . . . . .
H9 H 0.697914 0.325898 0.403473 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8854(2) 0.6306(2) 0.56016(18) 0.0265(9) Uani 1 1 d . . . . .
H12 H 0.931456 0.657260 0.567922 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4564(2) 0.1977(2) 0.63572(18) 0.0267(9) Uani 1 1 d . . . . .
H6 H 0.406034 0.217691 0.636857 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4218(2) 0.4580(2) 0.66209(19) 0.0285(9) Uani 1 1 d . . . . .
H24 H 0.370947 0.440892 0.656272 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8441(2) 0.6303(2) 0.51072(18) 0.0264(9) Uani 1 1 d . . . . .
H13 H 0.857044 0.657229 0.476994 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5445(2) 0.6152(2) 0.55162(18) 0.0275(9) Uani 1 1 d . . . . .
H14 H 0.508221 0.607925 0.581145 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4723(2) 0.1233(2) 0.64463(18) 0.0261(9) Uani 1 1 d . . . . .
H7 H 0.434669 0.086031 0.653290 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5400(3) 0.6712(2) 0.51039(19) 0.0324(11) Uani 1 1 d . . . . .
H15 H 0.501158 0.708556 0.506072 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4001(3) -0.0883(3) 0.5125(2) 0.0433(12) Uani 1 1 d . . . . .
H27A H 0.350225 -0.073766 0.495896 0.052 Uiso 1 1 calc R U . . .
H27B H 0.438625 -0.086892 0.481684 0.052 Uiso 1 1 calc R U . . .
B1 B 0.7182(3) 0.5683(3) 0.47459(19) 0.0227(10) Uani 1 1 d . . . . .
B2 B 0.5837(3) 0.5474(2) 0.73980(18) 0.0181(9) Uani 1 1 d . . . . .
C26 C 0.5598(3) 0.3149(3) 0.7599(2) 0.0491(14) Uani 1 1 d . . . . .
H26A H 0.578707 0.358795 0.782324 0.059 Uiso 1 1 calc R U . . .
H26B H 0.560971 0.329369 0.719172 0.059 Uiso 1 1 calc R U . . .
H1 H 0.733(2) 0.599(2) 0.4348(16) 0.014(10) Uiso 1 1 d . . . . .
H2 H 0.554(2) 0.566(2) 0.7798(17) 0.021(11) Uiso 1 1 d . . . . .


_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
Dy1 O1 2.349(2) 2_655 ?
Dy1 O2 2.339(2) . ?
Dy1 N3 2.454(3) . ?
Dy1 N1 2.499(3) . ?
Dy1 N11 2.430(3) . ?
Dy1 N7 2.485(3) . ?
Dy1 N9 2.516(3) . ?
Dy1 N5 2.503(3) . ?
S1 C4 1.732(4) . ?
S1 C7 1.699(4) . ?
Cl4 C27 1.747(5) . ?
Cl1 C26 1.758(6) . ?
Cl3 C27 1.748(5) . ?
Cl2 C26 1.753(6) . ?
O1 C1 1.259(4) . ?
O2 C3 1.258(4) . ?
N3 N4 1.358(4) . ?
N3 C11 1.340(5) . ?
N2 N1 1.370(4) . ?
N2 C10 1.347(5) . ?
N2 B1 1.529(5) . ?
N1 C8 1.336(5) . ?
N6 N5 1.368(5) . ?
N6 C16 1.348(5) . ?
N6 B1 1.540(6) . ?
N8 N7 1.369(4) . ?
N8 C19 1.344(5) . ?
N8 B2 1.530(5) . ?
N4 C13 1.342(5) . ?
N4 B1 1.542(6) . ?
N11 N12 1.369(4) . ?
N11 C25 1.334(5) . ?
C2 C1 1.403(5) . ?
C2 C3 1.405(5) . ?
C2 C4 1.461(5) . ?
N7 C17 1.335(5) . ?
N12 C23 1.344(5) . ?
N12 B2 1.541(5) . ?
N9 N10 1.370(4) . ?
N9 C20 1.343(5) . ?
N5 C14 1.332(5) . ?
C1 C3 1.530(5) 2_655 ?
N10 C22 1.349(5) . ?
N10 B2 1.539(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.424(5) . ?
C5 C6 1.428(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.368(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.366(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.359(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(6) . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.359(7) . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.369(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.349(6) . ?
C24 H24 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.381(6) . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
B1 H1 1.11(4) . ?
B2 H2 1.12(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 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
O1 Dy1 N3 75.75(9) 2_655 . ?
O1 Dy1 N1 77.39(9) 2_655 . ?
O1 Dy1 N11 134.08(10) 2_655 . ?
O1 Dy1 N7 125.45(9) 2_655 . ?
O1 Dy1 N9 74.22(9) 2_655 . ?
O1 Dy1 N5 143.04(10) 2_655 . ?
O2 Dy1 O1 66.22(8) . 2_655 ?
O2 Dy1 N3 136.60(9) . . ?
O2 Dy1 N1 75.85(9) . . ?
O2 Dy1 N11 73.93(10) . . ?
O2 Dy1 N7 141.90(9) . . ?
O2 Dy1 N9 79.77(9) . . ?
O2 Dy1 N5 121.22(10) . . ?
N3 Dy1 N1 76.15(10) . . ?
N3 Dy1 N7 77.92(10) . . ?
N3 Dy1 N9 109.85(10) . . ?
N3 Dy1 N5 78.73(10) . . ?
N1 Dy1 N9 148.19(10) . . ?
N1 Dy1 N5 70.82(10) . . ?
N11 Dy1 N3 148.82(10) . . ?
N11 Dy1 N1 114.46(10) . . ?
N11 Dy1 N7 75.89(10) . . ?
N11 Dy1 N9 77.17(11) . . ?
N11 Dy1 N5 77.81(11) . . ?
N7 Dy1 N1 139.00(10) . . ?
N7 Dy1 N9 71.25(10) . . ?
N7 Dy1 N5 73.36(10) . . ?
N5 Dy1 N9 140.54(10) . . ?
C7 S1 C4 92.39(19) . . ?
C1 O1 Dy1 122.4(2) . 2_655 ?
C3 O2 Dy1 122.9(2) . . ?
N4 N3 Dy1 123.5(2) . . ?
C11 N3 Dy1 130.3(2) . . ?
C11 N3 N4 105.7(3) . . ?
N1 N2 B1 122.8(3) . . ?
C10 N2 N1 110.0(3) . . ?
C10 N2 B1 127.2(3) . . ?
N2 N1 Dy1 121.2(2) . . ?
C8 N1 Dy1 133.4(3) . . ?
C8 N1 N2 105.3(3) . . ?
N5 N6 B1 122.5(3) . . ?
C16 N6 N5 109.2(3) . . ?
C16 N6 B1 128.3(4) . . ?
N7 N8 B2 121.6(3) . . ?
C19 N8 N7 109.6(3) . . ?
C19 N8 B2 128.8(3) . . ?
N3 N4 B1 121.6(3) . . ?
C13 N4 N3 109.7(3) . . ?
C13 N4 B1 128.7(3) . . ?
N12 N11 Dy1 124.5(2) . . ?
C25 N11 Dy1 128.9(3) . . ?
C25 N11 N12 106.4(3) . . ?
C1 C2 C3 116.1(3) . . ?
C1 C2 C4 122.1(3) . . ?
C3 C2 C4 121.8(3) . . ?
N8 N7 Dy1 122.7(2) . . ?
C17 N7 Dy1 130.0(2) . . ?
C17 N7 N8 105.8(3) . . ?
N11 N12 B2 121.3(3) . . ?
C23 N12 N11 109.0(3) . . ?
C23 N12 B2 129.7(3) . . ?
N10 N9 Dy1 121.8(2) . . ?
C20 N9 Dy1 132.7(3) . . ?
C20 N9 N10 105.4(3) . . ?
N6 N5 Dy1 120.7(2) . . ?
C14 N5 Dy1 131.2(3) . . ?
C14 N5 N6 106.0(3) . . ?
O1 C1 C2 123.7(3) . . ?
O1 C1 C3 114.3(3) . 2_655 ?
C2 C1 C3 122.1(3) . 2_655 ?
N9 N10 B2 122.1(3) . . ?
C22 N10 N9 109.8(3) . . ?
C22 N10 B2 128.0(3) . . ?
C4 C5 H5 124.9 . . ?
C4 C5 C6 110.2(3) . . ?
C6 C5 H5 124.9 . . ?
O2 C3 C2 124.1(3) . . ?
O2 C3 C1 114.1(3) . 2_655 ?
C2 C3 C1 121.8(3) . 2_655 ?
N1 C8 H8 124.3 . . ?
N1 C8 C9 111.4(4) . . ?
C9 C8 H8 124.3 . . ?
C2 C4 S1 121.3(3) . . ?
C5 C4 S1 110.6(3) . . ?
C5 C4 C2 127.8(3) . . ?
N8 C19 H19 125.6 . . ?
N8 C19 C18 108.8(3) . . ?
C18 C19 H19 125.6 . . ?
N3 C11 H11 124.4 . . ?
N3 C11 C12 111.2(4) . . ?
C12 C11 H11 124.4 . . ?
N11 C25 H25 124.7 . . ?
N11 C25 C24 110.7(4) . . ?
C24 C25 H25 124.7 . . ?
N9 C20 H20 124.6 . . ?
N9 C20 C21 110.8(4) . . ?
C21 C20 H20 124.6 . . ?
N2 C10 H10 125.6 . . ?
N2 C10 C9 108.7(4) . . ?
C9 C10 H10 125.6 . . ?
N10 C22 H22 125.6 . . ?
N10 C22 C21 108.8(4) . . ?
C21 C22 H22 125.6 . . ?
C19 C18 H18 127.6 . . ?
C19 C18 C17 104.9(3) . . ?
C17 C18 H18 127.6 . . ?
N12 C23 H23 125.6 . . ?
N12 C23 C24 108.8(4) . . ?
C24 C23 H23 125.6 . . ?
N7 C17 C18 111.0(3) . . ?
N7 C17 H17 124.5 . . ?
C18 C17 H17 124.5 . . ?
C20 C21 H21 127.4 . . ?
C22 C21 C20 105.1(4) . . ?
C22 C21 H21 127.4 . . ?
N6 C16 H16 125.7 . . ?
N6 C16 C15 108.6(4) . . ?
C15 C16 H16 125.7 . . ?
C8 C9 H9 127.7 . . ?
C10 C9 C8 104.6(3) . . ?
C10 C9 H9 127.7 . . ?
C11 C12 H12 127.9 . . ?
C13 C12 C11 104.3(4) . . ?
C13 C12 H12 127.9 . . ?
C5 C6 H6 122.9 . . ?
C7 C6 C5 114.3(4) . . ?
C7 C6 H6 122.9 . . ?
C25 C24 H24 127.4 . . ?
C23 C24 C25 105.1(4) . . ?
C23 C24 H24 127.4 . . ?
N4 C13 C12 109.1(4) . . ?
N4 C13 H13 125.5 . . ?
C12 C13 H13 125.5 . . ?
N5 C14 H14 124.6 . . ?
N5 C14 C15 110.7(4) . . ?
C15 C14 H14 124.6 . . ?
S1 C7 H7 123.7 . . ?
C6 C7 S1 112.5(3) . . ?
C6 C7 H7 123.7 . . ?
C16 C15 C14 105.4(4) . . ?
C16 C15 H15 127.3 . . ?
C14 C15 H15 127.3 . . ?
Cl4 C27 Cl3 111.7(3) . . ?
Cl4 C27 H27A 109.3 . . ?
Cl4 C27 H27B 109.3 . . ?
Cl3 C27 H27A 109.3 . . ?
Cl3 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
N2 B1 N6 108.9(3) . . ?
N2 B1 N4 110.5(3) . . ?
N2 B1 H1 114(2) . . ?
N6 B1 N4 108.7(3) . . ?
N6 B1 H1 108(2) . . ?
N4 B1 H1 107(2) . . ?
N8 B2 N12 109.4(3) . . ?
N8 B2 N10 108.5(3) . . ?
N8 B2 H2 111(2) . . ?
N12 B2 H2 109(2) . . ?
N10 B2 N12 110.2(3) . . ?
N10 B2 H2 109(2) . . ?
Cl1 C26 H26A 109.3 . . ?
Cl1 C26 H26B 109.3 . . ?
Cl2 C26 Cl1 111.7(3) . . ?
Cl2 C26 H26A 109.3 . . ?
Cl2 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?

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
Dy1 O1 C1 C2 177.8(2) 2_655 . . . ?
Dy1 O1 C1 C3 -3.2(4) 2_655 . . 2_655 ?
Dy1 O2 C3 C2 -177.6(2) . . . . ?
Dy1 O2 C3 C1 3.3(4) . . . 2_655 ?
Dy1 N3 N4 C13 172.5(2) . . . . ?
Dy1 N3 N4 B1 -6.5(4) . . . . ?
Dy1 N3 C11 C12 -171.5(3) . . . . ?
Dy1 N1 C8 C9 -175.0(3) . . . . ?
Dy1 N11 N12 C23 -175.7(3) . . . . ?
Dy1 N11 N12 B2 4.9(4) . . . . ?
Dy1 N11 C25 C24 175.2(3) . . . . ?
Dy1 N7 C17 C18 166.8(3) . . . . ?
Dy1 N9 N10 C22 178.8(2) . . . . ?
Dy1 N9 N10 B2 -5.1(4) . . . . ?
Dy1 N9 C20 C21 -178.4(3) . . . . ?
Dy1 N5 C14 C15 163.0(3) . . . . ?
N3 N4 C13 C12 0.1(5) . . . . ?
N3 N4 B1 N2 -55.3(5) . . . . ?
N3 N4 B1 N6 64.0(4) . . . . ?
N3 C11 C12 C13 -1.0(5) . . . . ?
N2 N1 C8 C9 0.4(4) . . . . ?
N2 C10 C9 C8 -0.1(5) . . . . ?
N1 N2 C10 C9 0.4(5) . . . . ?
N1 N2 B1 N6 -55.5(5) . . . . ?
N1 N2 B1 N4 63.8(5) . . . . ?
N1 C8 C9 C10 -0.2(5) . . . . ?
N6 N5 C14 C15 -0.1(5) . . . . ?
N6 C16 C15 C14 0.6(5) . . . . ?
N8 N7 C17 C18 0.7(4) . . . . ?
N8 C19 C18 C17 0.3(4) . . . . ?
N4 N3 C11 C12 1.0(4) . . . . ?
N11 N12 C23 C24 0.4(5) . . . . ?
N11 N12 B2 N8 56.6(4) . . . . ?
N11 N12 B2 N10 -62.6(4) . . . . ?
N11 C25 C24 C23 0.4(5) . . . . ?
N7 N8 C19 C18 0.1(4) . . . . ?
N7 N8 B2 N12 -65.1(4) . . . . ?
N7 N8 B2 N10 55.2(4) . . . . ?
N12 N11 C25 C24 -0.1(4) . . . . ?
N12 C23 C24 C25 -0.5(5) . . . . ?
N9 N10 C22 C21 -0.3(5) . . . . ?
N9 N10 B2 N8 -57.9(4) . . . . ?
N9 N10 B2 N12 61.9(4) . . . . ?
N9 C20 C21 C22 -0.1(5) . . . . ?
N5 N6 C16 C15 -0.6(4) . . . . ?
N5 N6 B1 N2 51.3(5) . . . . ?
N5 N6 B1 N4 -69.1(4) . . . . ?
N5 C14 C15 C16 -0.3(5) . . . . ?
C1 C2 C3 O2 177.3(3) . . . . ?
C1 C2 C3 C1 -3.6(4) . . . 2_655 ?
C1 C2 C4 S1 9.1(5) . . . . ?
C1 C2 C4 C5 -177.3(3) . . . . ?
N10 N9 C20 C21 -0.1(5) . . . . ?
N10 C22 C21 C20 0.3(5) . . . . ?
C5 C6 C7 S1 -1.2(5) . . . . ?
C3 C2 C1 O1 -177.2(3) . . . . ?
C3 C2 C1 C3 3.8(4) . . . 2_655 ?
C3 C2 C4 S1 -168.8(3) . . . . ?
C3 C2 C4 C5 4.8(6) . . . . ?
C4 S1 C7 C6 0.7(4) . . . . ?
C4 C2 C1 O1 4.7(5) . . . . ?
C4 C2 C1 C3 -174.3(3) . . . 2_655 ?
C4 C2 C3 O2 -4.7(5) . . . . ?
C4 C2 C3 C1 174.4(3) . . . 2_655 ?
C4 C5 C6 C7 1.1(5) . . . . ?
C19 N8 N7 Dy1 -167.8(2) . . . . ?
C19 N8 N7 C17 -0.5(4) . . . . ?
C19 N8 B2 N12 112.5(4) . . . . ?
C19 N8 B2 N10 -127.2(4) . . . . ?
C19 C18 C17 N7 -0.6(5) . . . . ?
C11 N3 N4 C13 -0.7(4) . . . . ?
C11 N3 N4 B1 -179.7(3) . . . . ?
C11 C12 C13 N4 0.5(5) . . . . ?
C25 N11 N12 C23 -0.2(4) . . . . ?
C25 N11 N12 B2 -179.6(3) . . . . ?
C20 N9 N10 C22 0.3(4) . . . . ?
C20 N9 N10 B2 176.4(3) . . . . ?
C10 N2 N1 Dy1 175.6(2) . . . . ?
C10 N2 N1 C8 -0.5(4) . . . . ?
C10 N2 B1 N6 120.4(4) . . . . ?
C10 N2 B1 N4 -120.3(4) . . . . ?
C22 N10 B2 N8 117.5(4) . . . . ?
C22 N10 B2 N12 -122.7(4) . . . . ?
C23 N12 B2 N8 -122.7(4) . . . . ?
C23 N12 B2 N10 118.1(4) . . . . ?
C16 N6 N5 Dy1 -164.8(2) . . . . ?
C16 N6 N5 C14 0.4(4) . . . . ?
C16 N6 B1 N2 -129.2(4) . . . . ?
C16 N6 B1 N4 110.4(4) . . . . ?
C6 C5 C4 S1 -0.5(4) . . . . ?
C6 C5 C4 C2 -174.7(4) . . . . ?
C13 N4 B1 N2 125.9(4) . . . . ?
C13 N4 B1 N6 -114.7(4) . . . . ?
C7 S1 C4 C2 174.5(3) . . . . ?
C7 S1 C4 C5 -0.1(3) . . . . ?
B1 N2 N1 Dy1 -7.9(5) . . . . ?
B1 N2 N1 C8 176.0(4) . . . . ?
B1 N2 C10 C9 -175.9(4) . . . . ?
B1 N6 N5 Dy1 14.8(4) . . . . ?
B1 N6 N5 C14 -180.0(3) . . . . ?
B1 N6 C16 C15 179.8(4) . . . . ?
B1 N4 C13 C12 179.0(4) . . . . ?
B2 N8 N7 Dy1 10.2(4) . . . . ?
B2 N8 N7 C17 177.5(3) . . . . ?
B2 N8 C19 C18 -177.7(4) . . . . ?
B2 N12 C23 C24 179.8(4) . . . . ?
B2 N10 C22 C21 -176.1(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 72 electrons were 
found in a volume of 346Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.8[H2O] per Formula Unit 
which account for 72 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.750 173.3 35.6 '3.6 water'
2 0.750 0.750 0.250 173.3 35.6 '3.6 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2022cesar114_0m
_database_code_depnum_ccdc_archive 'CCDC 2324975'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2024-01-11 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H40 B4 Cl Dy2 N25 O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C45 H44 B4 Cl5 Dy2 N25 O4'
_chemical_formula_weight         1544.54
_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'
Dy Dy -0.1892 4.4098 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0640(9)
_cell_length_b                   14.9703(9)
_cell_length_c                   14.7616(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.819(2)
_cell_angle_gamma                90
_cell_volume                     2958.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.541
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1499 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.7329.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear purple'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            80706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.826
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_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           1.0
_diffrn_source_power             0.05
_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                7793
_reflns_number_total             9875
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.731
_refine_diff_density_min         -2.188
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         9875
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+5.6748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl3B-C23B \\sim Cl3A-C23A
 with sigma of 0.02
3. Others
 Fixed Sof: Cl1(0.5) N1(0.5) C4(0.5) C23B(0.75) H23A(0.75) H23B(0.75)
 Cl3B(0.75) C23A(0.25) H23C(0.25) H23D(0.25) Cl3A(0.25)
4.a Ternary CH refined with riding coordinates:
 B2(H2), B1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C23B(H23A,H23B), C23A(H23C,H23D)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C18(H18), C14(H14), C21(H21), C19(H19),
 C22(H22), C7(H7), C15(H15), C17(H17), C8(H8), C20(H20), C16(H16), C13(H13),
 C9(H9), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Dy1 Dy 0.41630(2) 0.36832(2) 0.72544(2) 0.01132(5) Uani 1 1 d . . . . .
C10 C 0.2659(2) 0.5209(2) 0.9070(2) 0.0178(6) Uani 1 1 d . . . . .
H10 H 0.208653 0.529293 0.927284 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2617(3) 0.1977(2) 0.7555(2) 0.0192(6) Uani 1 1 d . . . . .
H11 H 0.306085 0.152176 0.748748 0.023 Uiso 1 1 calc R U . . .
O2 O 0.42774(17) 0.35782(13) 0.56830(15) 0.0157(4) Uani 1 1 d . . . . .
O1 O 0.53112(16) 0.49688(14) 0.32976(14) 0.0151(4) Uani 1 1 d . . . . .
B2 B 0.6187(3) 0.2269(2) 0.8645(2) 0.0188(7) Uani 1 1 d . . . . .
H2 H 0.674809 0.187851 0.901696 0.023 Uiso 1 1 calc R U . . .
N2 N 0.25824(19) 0.44168(17) 0.61950(17) 0.0159(5) Uani 1 1 d . . . . .
N13 N 0.5613(2) 0.18040(17) 0.77030(18) 0.0175(5) Uani 1 1 d . . . . .
N11 N 0.66030(19) 0.31728(18) 0.84404(18) 0.0178(5) Uani 1 1 d . . . . .
C12 C 0.1769(3) 0.1829(2) 0.7833(2) 0.0236(7) Uani 1 1 d . . . . .
H12 H 0.152304 0.127556 0.798237 0.028 Uiso 1 1 calc R U . . .
N3 N 0.18314(18) 0.46281(17) 0.65593(18) 0.0156(5) Uani 1 1 d . . . . .
Cl1 Cl 0.4369(2) 0.32779(17) 0.36881(19) 0.0209(5) Uani 0.5 1 d . . P . .
N8 N 0.46555(19) 0.29810(16) 0.88753(17) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.4724(2) 0.42073(19) 0.4409(2) 0.0150(5) Uani 1 1 d . . . . .
N9 N 0.5473(2) 0.24461(17) 0.92233(17) 0.0163(5) Uani 1 1 d . . . . .
N12 N 0.4825(2) 0.21974(17) 0.70539(18) 0.0169(5) Uani 1 1 d . . . . .
N6 N 0.27213(19) 0.28445(16) 0.73960(17) 0.0152(5) Uani 1 1 d . . . . .
N4 N 0.36349(18) 0.47532(16) 0.82352(17) 0.0134(5) Uani 1 1 d . . . . .
C18 C 0.7603(3) 0.4327(3) 0.8540(2) 0.0260(7) Uani 1 1 d . . . . .
H18 H 0.817964 0.469598 0.867610 0.031 Uiso 1 1 calc R U . . .
N7 N 0.19393(19) 0.32656(17) 0.75793(18) 0.0161(5) Uani 1 1 d . . . . .
B1 B 0.1819(3) 0.4288(2) 0.7541(2) 0.0162(6) Uani 1 1 d . . . . .
H1 H 0.117103 0.445287 0.764475 0.019 Uiso 1 1 calc R U . . .
N5 N 0.26893(19) 0.47353(16) 0.83088(17) 0.0148(5) Uani 1 1 d . . . . .
N1 N 0.4284(5) 0.2813(5) 0.3362(5) 0.0334(14) Uiso 0.5 1 d . . P . .
N10 N 0.60113(19) 0.38649(18) 0.79978(18) 0.0167(5) Uani 1 1 d . . . . .
C1 C 0.5136(2) 0.49413(19) 0.40764(19) 0.0135(5) Uani 1 1 d . . . . .
C14 C 0.4211(2) 0.3021(2) 0.9553(2) 0.0172(6) Uani 1 1 d . . . . .
H14 H 0.361709 0.334610 0.950168 0.021 Uiso 1 1 calc R U . . .
C21 C 0.5099(3) 0.0855(2) 0.6503(2) 0.0237(7) Uani 1 1 d . . . . .
H21 H 0.503435 0.034591 0.610453 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7558(2) 0.3450(2) 0.8767(2) 0.0222(6) Uani 1 1 d . . . . .
H19 H 0.811121 0.309135 0.910174 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5789(3) 0.0998(2) 0.7384(3) 0.0241(7) Uani 1 1 d . . . . .
H22 H 0.630200 0.059527 0.770925 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1161(2) 0.5153(2) 0.5950(2) 0.0207(6) Uani 1 1 d . . . . .
H7 H 0.057288 0.538945 0.604693 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4735(3) 0.2522(2) 1.0346(2) 0.0207(6) Uani 1 1 d . . . . .
H15 H 0.457821 0.244226 1.092243 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6616(2) 0.4566(2) 0.8062(2) 0.0212(6) Uani 1 1 d . . . . .
H17 H 0.640498 0.514448 0.781867 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4174(2) 0.52533(19) 0.8961(2) 0.0160(6) Uani 1 1 d . . . . .
H8 H 0.486307 0.538525 0.908564 0.019 Uiso 1 1 calc R U . . .
C20 C 0.4522(2) 0.1626(2) 0.6330(2) 0.0197(6) Uani 1 1 d . . . . .
H20 H 0.398143 0.173229 0.576971 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4602(2) 0.42153(19) 0.5316(2) 0.0134(5) Uani 1 1 d . . . . .
C16 C 0.5530(3) 0.2172(2) 1.0108(2) 0.0208(6) Uani 1 1 d . . . . .
H16 H 0.603556 0.179870 1.050133 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1371(3) 0.2662(2) 0.7843(2) 0.0229(7) Uani 1 1 d . . . . .
H13 H 0.078486 0.279227 0.801012 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3593(2) 0.5554(2) 0.9509(2) 0.0184(6) Uani 1 1 d . . . . .
H9 H 0.379585 0.591747 1.006295 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4488(10) 0.3430(8) 0.3835(9) 0.020(3) Uiso 0.5 1 d . . P . .
C6 C 0.1464(3) 0.5291(2) 0.5164(2) 0.0227(7) Uani 1 1 d . . . . .
H6 H 0.113803 0.563168 0.461354 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2353(2) 0.4821(2) 0.5351(2) 0.0191(6) Uani 1 1 d . . . . .
H5 H 0.274706 0.479051 0.493152 0.023 Uiso 1 1 calc R U . . .
Cl2 Cl 0.72545(15) 0.15861(11) 0.56255(15) 0.0816(5) Uani 1 1 d . . . . .
C23B C 0.6850(8) 0.2689(6) 0.5353(6) 0.093(4) Uani 0.75 1 d D . P A -2
H23A H 0.711648 0.291491 0.484870 0.111 Uiso 0.75 1 calc R U P A -2
H23B H 0.611185 0.269368 0.509657 0.111 Uiso 0.75 1 calc R U P A -2
Cl3B Cl 0.72167(19) 0.34067(16) 0.63227(14) 0.0653(6) Uani 0.75 1 d D . P A -2
C23A C 0.7039(15) 0.2430(11) 0.6314(14) 0.046(4) Uani 0.25 1 d D . P A -1
H23C H 0.752197 0.239646 0.696202 0.055 Uiso 0.25 1 calc R U P A -1
H23D H 0.635605 0.238004 0.636646 0.055 Uiso 0.25 1 calc R U P A -1
Cl3A Cl 0.7175(5) 0.3441(5) 0.5779(6) 0.0720(18) Uani 0.25 1 d D . P A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.379(2) . ?
Dy1 O1 2.377(2) 3_666 ?
Dy1 N2 2.543(2) . ?
Dy1 N8 2.509(2) . ?
Dy1 N12 2.464(3) . ?
Dy1 N6 2.448(3) . ?
Dy1 N4 2.423(2) . ?
Dy1 N10 2.508(3) . ?
C10 H10 0.9500 . ?
C10 N5 1.340(4) . ?
C10 C9 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(5) . ?
C11 N6 1.336(4) . ?
O2 C3 1.250(3) . ?
O1 C1 1.248(3) . ?
B2 H2 1.0000 . ?
B2 N13 1.544(4) . ?
B2 N11 1.540(5) . ?
B2 N9 1.527(4) . ?
N2 N3 1.361(4) . ?
N2 C5 1.333(4) . ?
N13 N12 1.357(3) . ?
N13 C22 1.346(4) . ?
N11 N10 1.364(4) . ?
N11 C19 1.346(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(5) . ?
N3 B1 1.541(4) . ?
N3 C7 1.341(4) . ?
Cl1 C2 1.730(4) . ?
Cl1 N1 0.834(8) . ?
N8 N9 1.366(3) . ?
N8 C14 1.332(4) . ?
C2 C1 1.400(4) . ?
C2 C3 1.401(4) . ?
C2 C4 1.418(12) . ?
N9 C16 1.347(4) . ?
N12 C20 1.332(4) . ?
N6 N7 1.365(4) . ?
N4 N5 1.367(3) . ?
N4 C8 1.337(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(5) . ?
C18 C17 1.398(5) . ?
N7 B1 1.539(4) . ?
N7 C13 1.340(4) . ?
B1 H1 1.0000 . ?
B1 N5 1.544(4) . ?
N1 C4 1.141(12) . ?
N10 C17 1.336(4) . ?
C1 C3 1.527(4) 3_666 ?
C14 H14 0.9500 . ?
C14 C15 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(5) . ?
C21 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.368(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(5) . ?
C17 H17 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C20 H20 0.9500 . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.387(5) . ?
C5 H5 0.9500 . ?
Cl2 C23B 1.753(8) . ?
Cl2 C23A 1.706(19) . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C23B Cl3B 1.737(7) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A Cl3A 1.744(14) . ?

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
O2 Dy1 N2 74.70(8) . . ?
O2 Dy1 N8 145.17(8) . . ?
O2 Dy1 N12 71.48(8) . . ?
O2 Dy1 N6 110.75(8) . . ?
O2 Dy1 N4 138.66(8) . . ?
O2 Dy1 N10 93.64(8) . . ?
O1 Dy1 O2 66.48(7) 3_666 . ?
O1 Dy1 N2 74.20(8) 3_666 . ?
O1 Dy1 N8 131.18(8) 3_666 . ?
O1 Dy1 N12 123.81(8) 3_666 . ?
O1 Dy1 N6 144.82(8) 3_666 . ?
O1 Dy1 N4 80.10(7) 3_666 . ?
O1 Dy1 N10 70.63(8) 3_666 . ?
N8 Dy1 N2 134.57(8) . . ?
N12 Dy1 N2 127.41(8) . . ?
N12 Dy1 N8 74.46(8) . . ?
N12 Dy1 N10 76.78(9) . . ?
N6 Dy1 N2 71.51(8) . . ?
N6 Dy1 N8 72.41(8) . . ?
N6 Dy1 N12 84.30(9) . . ?
N6 Dy1 N10 142.48(8) . . ?
N4 Dy1 N2 73.25(8) . . ?
N4 Dy1 N8 75.69(8) . . ?
N4 Dy1 N12 149.85(8) . . ?
N4 Dy1 N6 82.80(8) . . ?
N4 Dy1 N10 97.64(8) . . ?
N10 Dy1 N2 144.71(8) . . ?
N10 Dy1 N8 71.43(8) . . ?
N5 C10 H10 125.6 . . ?
N5 C10 C9 108.9(3) . . ?
C9 C10 H10 125.6 . . ?
C12 C11 H11 124.6 . . ?
N6 C11 H11 124.6 . . ?
N6 C11 C12 110.9(3) . . ?
C3 O2 Dy1 120.95(18) . . ?
C1 O1 Dy1 120.90(18) . 3_666 ?
N13 B2 H2 109.8 . . ?
N11 B2 H2 109.8 . . ?
N11 B2 N13 110.2(3) . . ?
N9 B2 H2 109.8 . . ?
N9 B2 N13 109.2(3) . . ?
N9 B2 N11 108.1(3) . . ?
N3 N2 Dy1 119.69(18) . . ?
C5 N2 Dy1 133.4(2) . . ?
C5 N2 N3 105.6(2) . . ?
N12 N13 B2 122.0(2) . . ?
C22 N13 B2 128.2(3) . . ?
C22 N13 N12 109.9(3) . . ?
N10 N11 B2 123.3(3) . . ?
C19 N11 B2 126.7(3) . . ?
C19 N11 N10 109.4(3) . . ?
C11 C12 H12 127.8 . . ?
C13 C12 C11 104.4(3) . . ?
C13 C12 H12 127.8 . . ?
N2 N3 B1 121.9(2) . . ?
C7 N3 N2 110.0(3) . . ?
C7 N3 B1 128.1(3) . . ?
N1 Cl1 C2 171.9(5) . . ?
N9 N8 Dy1 124.01(18) . . ?
C14 N8 Dy1 129.8(2) . . ?
C14 N8 N9 106.1(2) . . ?
C1 C2 Cl1 119.2(2) . . ?
C1 C2 C3 120.9(3) . . ?
C1 C2 C4 118.7(6) . . ?
C3 C2 Cl1 119.9(2) . . ?
C3 C2 C4 120.2(6) . . ?
C4 C2 Cl1 3.2(6) . . ?
N8 N9 B2 120.9(2) . . ?
C16 N9 B2 129.4(3) . . ?
C16 N9 N8 109.7(3) . . ?
N13 N12 Dy1 124.31(18) . . ?
C20 N12 Dy1 129.5(2) . . ?
C20 N12 N13 106.2(2) . . ?
C11 N6 Dy1 130.7(2) . . ?
C11 N6 N7 106.0(3) . . ?
N7 N6 Dy1 121.26(18) . . ?
N5 N4 Dy1 121.20(17) . . ?
C8 N4 Dy1 130.3(2) . . ?
C8 N4 N5 105.9(2) . . ?
C19 C18 H18 127.6 . . ?
C19 C18 C17 104.9(3) . . ?
C17 C18 H18 127.6 . . ?
N6 N7 B1 122.6(2) . . ?
C13 N7 N6 109.6(3) . . ?
C13 N7 B1 127.7(3) . . ?
N3 B1 H1 109.6 . . ?
N3 B1 N5 108.2(2) . . ?
N7 B1 N3 109.3(2) . . ?
N7 B1 H1 109.6 . . ?
N7 B1 N5 110.5(2) . . ?
N5 B1 H1 109.6 . . ?
C10 N5 N4 109.7(2) . . ?
C10 N5 B1 128.6(3) . . ?
N4 N5 B1 121.5(2) . . ?
Cl1 N1 C4 6.1(8) . . ?
N11 N10 Dy1 121.73(19) . . ?
C17 N10 Dy1 132.0(2) . . ?
C17 N10 N11 106.3(3) . . ?
O1 C1 C2 124.7(3) . . ?
O1 C1 C3 115.7(3) . 3_666 ?
C2 C1 C3 119.6(2) . 3_666 ?
N8 C14 H14 124.5 . . ?
N8 C14 C15 110.9(3) . . ?
C15 C14 H14 124.5 . . ?
C22 C21 H21 127.8 . . ?
C22 C21 C20 104.3(3) . . ?
C20 C21 H21 127.8 . . ?
N11 C19 C18 109.0(3) . . ?
N11 C19 H19 125.5 . . ?
C18 C19 H19 125.5 . . ?
N13 C22 C21 108.5(3) . . ?
N13 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
N3 C7 H7 125.7 . . ?
N3 C7 C6 108.7(3) . . ?
C6 C7 H7 125.7 . . ?
C14 C15 H15 127.7 . . ?
C16 C15 C14 104.6(3) . . ?
C16 C15 H15 127.7 . . ?
C18 C17 H17 124.8 . . ?
N10 C17 C18 110.4(3) . . ?
N10 C17 H17 124.8 . . ?
N4 C8 H8 124.5 . . ?
N4 C8 C9 111.0(3) . . ?
C9 C8 H8 124.5 . . ?
N12 C20 C21 111.1(3) . . ?
N12 C20 H20 124.4 . . ?
C21 C20 H20 124.4 . . ?
O2 C3 C2 125.1(3) . . ?
O2 C3 C1 115.6(2) . 3_666 ?
C2 C3 C1 119.3(2) . 3_666 ?
N9 C16 C15 108.7(3) . . ?
N9 C16 H16 125.7 . . ?
C15 C16 H16 125.7 . . ?
C12 C13 H13 125.4 . . ?
N7 C13 C12 109.2(3) . . ?
N7 C13 H13 125.4 . . ?
C10 C9 C8 104.5(3) . . ?
C10 C9 H9 127.7 . . ?
C8 C9 H9 127.7 . . ?
N1 C4 C2 178.6(14) . . ?
C7 C6 H6 127.7 . . ?
C7 C6 C5 104.5(3) . . ?
C5 C6 H6 127.7 . . ?
N2 C5 C6 111.2(3) . . ?
N2 C5 H5 124.4 . . ?
C6 C5 H5 124.4 . . ?
Cl2 C23B H23A 108.9 . . ?
Cl2 C23B H23B 108.9 . . ?
H23A C23B H23B 107.7 . . ?
Cl3B C23B Cl2 113.6(5) . . ?
Cl3B C23B H23A 108.9 . . ?
Cl3B C23B H23B 108.9 . . ?
Cl2 C23A H23C 110.1 . . ?
Cl2 C23A H23D 110.1 . . ?
Cl2 C23A Cl3A 108.0(10) . . ?
H23C C23A H23D 108.4 . . ?
Cl3A C23A H23C 110.1 . . ?
Cl3A C23A H23D 110.1 . . ?

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
Dy1 O2 C3 C2 178.1(2) . . . . ?
Dy1 O2 C3 C1 -2.7(3) . . . 3_666 ?
Dy1 O1 C1 C2 172.8(2) 3_666 . . . ?
Dy1 O1 C1 C3 -6.9(3) 3_666 . . 3_666 ?
Dy1 N2 N3 B1 -11.3(3) . . . . ?
Dy1 N2 N3 C7 168.37(19) . . . . ?
Dy1 N2 C5 C6 -166.3(2) . . . . ?
Dy1 N8 N9 B2 2.8(4) . . . . ?
Dy1 N8 N9 C16 -179.7(2) . . . . ?
Dy1 N8 C14 C15 179.5(2) . . . . ?
Dy1 N12 C20 C21 -179.8(2) . . . . ?
Dy1 N6 N7 B1 10.6(3) . . . . ?
Dy1 N6 N7 C13 -165.5(2) . . . . ?
Dy1 N4 N5 C10 163.01(19) . . . . ?
Dy1 N4 N5 B1 -21.9(3) . . . . ?
Dy1 N4 C8 C9 -161.0(2) . . . . ?
Dy1 N10 C17 C18 -179.2(2) . . . . ?
C11 C12 C13 N7 0.5(4) . . . . ?
C11 N6 N7 B1 176.1(3) . . . . ?
C11 N6 N7 C13 -0.1(3) . . . . ?
B2 N13 N12 Dy1 -0.7(4) . . . . ?
B2 N13 N12 C20 179.0(3) . . . . ?
B2 N13 C22 C21 -179.3(3) . . . . ?
B2 N11 N10 Dy1 -8.6(4) . . . . ?
B2 N11 N10 C17 171.6(3) . . . . ?
B2 N11 C19 C18 -171.7(3) . . . . ?
B2 N9 C16 C15 177.8(3) . . . . ?
N2 N3 B1 N7 -53.1(3) . . . . ?
N2 N3 B1 N5 67.3(3) . . . . ?
N2 N3 C7 C6 0.3(3) . . . . ?
N13 B2 N11 N10 63.3(4) . . . . ?
N13 B2 N11 C19 -126.3(3) . . . . ?
N13 B2 N9 N8 -61.1(4) . . . . ?
N13 B2 N9 C16 122.0(3) . . . . ?
N13 N12 C20 C21 0.5(4) . . . . ?
N11 B2 N13 N12 -57.7(4) . . . . ?
N11 B2 N13 C22 121.4(4) . . . . ?
N11 B2 N9 N8 58.8(3) . . . . ?
N11 B2 N9 C16 -118.2(3) . . . . ?
N11 N10 C17 C18 0.6(4) . . . . ?
C12 C11 N6 Dy1 164.0(2) . . . . ?
C12 C11 N6 N7 0.5(3) . . . . ?
N3 N2 C5 C6 0.0(3) . . . . ?
N3 B1 N5 C10 125.5(3) . . . . ?
N3 B1 N5 N4 -48.6(3) . . . . ?
N3 C7 C6 C5 -0.3(4) . . . . ?
Cl1 C2 C1 O1 -3.0(4) . . . . ?
Cl1 C2 C1 C3 176.6(2) . . . 3_666 ?
Cl1 C2 C3 O2 2.5(4) . . . . ?
Cl1 C2 C3 C1 -176.6(2) . . . 3_666 ?
N8 N9 C16 C15 0.6(4) . . . . ?
N8 C14 C15 C16 -0.1(4) . . . . ?
N9 B2 N13 N12 60.9(4) . . . . ?
N9 B2 N13 C22 -120.0(4) . . . . ?
N9 B2 N11 N10 -56.0(4) . . . . ?
N9 B2 N11 C19 114.4(3) . . . . ?
N9 N8 C14 C15 0.5(3) . . . . ?
N12 N13 C22 C21 -0.1(4) . . . . ?
N6 C11 C12 C13 -0.6(4) . . . . ?
N6 N7 B1 N3 55.2(3) . . . . ?
N6 N7 B1 N5 -63.7(3) . . . . ?
N6 N7 C13 C12 -0.3(4) . . . . ?
N4 C8 C9 C10 -0.2(3) . . . . ?
N7 B1 N5 C10 -114.9(3) . . . . ?
N7 B1 N5 N4 71.0(3) . . . . ?
B1 N3 C7 C6 180.0(3) . . . . ?
B1 N7 C13 C12 -176.2(3) . . . . ?
N5 C10 C9 C8 -0.1(3) . . . . ?
N5 N4 C8 C9 0.5(3) . . . . ?
N10 N11 C19 C18 -0.1(4) . . . . ?
C1 C2 C3 O2 -177.0(3) . . . . ?
C1 C2 C3 C1 3.8(5) . . . 3_666 ?
C14 N8 N9 B2 -178.2(3) . . . . ?
C14 N8 N9 C16 -0.7(3) . . . . ?
C14 C15 C16 N9 -0.3(4) . . . . ?
C19 N11 N10 Dy1 179.5(2) . . . . ?
C19 N11 N10 C17 -0.3(3) . . . . ?
C19 C18 C17 N10 -0.6(4) . . . . ?
C22 N13 N12 Dy1 -179.9(2) . . . . ?
C22 N13 N12 C20 -0.3(4) . . . . ?
C22 C21 C20 N12 -0.6(4) . . . . ?
C7 N3 B1 N7 127.3(3) . . . . ?
C7 N3 B1 N5 -112.2(3) . . . . ?
C7 C6 C5 N2 0.2(4) . . . . ?
C17 C18 C19 N11 0.5(4) . . . . ?
C8 N4 N5 C10 -0.5(3) . . . . ?
C8 N4 N5 B1 174.6(3) . . . . ?
C20 C21 C22 N13 0.4(4) . . . . ?
C3 C2 C1 O1 176.5(3) . . . . ?
C3 C2 C1 C3 -3.8(5) . . . 3_666 ?
C13 N7 B1 N3 -129.3(3) . . . . ?
C13 N7 B1 N5 111.7(3) . . . . ?
C9 C10 N5 N4 0.4(3) . . . . ?
C9 C10 N5 B1 -174.2(3) . . . . ?
C4 C2 C1 O1 0.5(7) . . . . ?
C4 C2 C1 C3 -179.8(6) . . . 3_666 ?
C4 C2 C3 O2 -1.1(8) . . . . ?
C4 C2 C3 C1 179.7(7) . . . 3_666 ?
C5 N2 N3 B1 -179.9(3) . . . . ?
C5 N2 N3 C7 -0.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
