# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Complex-1
_database_code_depnum_ccdc_archive 'CCDC 2110658'
loop_
_audit_author_name
_audit_author_address
'Arpan Mondal'
;IISER Bhopal
India
;
_audit_update_record             
;
2021-09-19 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H59 B2 Cl Dy N8 O7'
_chemical_formula_weight         1115.63

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9371(2)
_cell_length_b                   19.0224(4)
_cell_length_c                   22.7876(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.5360(10)
_cell_angle_gamma                90
_cell_volume                     5172.57(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8946
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.82

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   0.366
_exptl_transmission_factor_max   0.482
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.47
_exptl_absorpt_coefficient_mu    1.554
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30468
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.395
_diffrn_reflns_theta_max         25.826
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9924
_reflns_number_gt                8351
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+2.3987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9924
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.44792(2) 0.29079(2) 0.22004(2) 0.01826(5) Uani 1 1 d . . . . .
Cl1 Cl 0.20304(7) 0.11423(4) 0.48463(3) 0.0343(2) Uani 1 1 d . . . . .
O2 O 0.57268(16) 0.23707(10) 0.14818(8) 0.0218(5) Uani 1 1 d . . . . .
O5 O 0.63657(16) 0.31288(10) 0.24606(8) 0.0228(5) Uani 1 1 d . . . . .
O1 O 0.47615(16) 0.25730(10) 0.32129(8) 0.0224(5) Uani 1 1 d . . . . .
O3 O 0.40266(16) 0.17207(10) 0.22984(8) 0.0227(5) Uani 1 1 d . . . . .
O6 O 0.51316(16) 0.40065(10) 0.25333(8) 0.0213(5) Uani 1 1 d . . . . .
O4 O 0.31023(17) 0.23379(10) 0.16061(8) 0.0235(5) Uani 1 1 d . . . . .
N7 N 0.7061(2) 0.26265(13) 0.08039(10) 0.0262(6) Uani 1 1 d . . . . .
H7 H 0.723777 0.294579 0.055567 0.031 Uiso 1 1 calc R U . . .
N5 N 0.4720(2) 0.35626(13) 0.12560(10) 0.0215(6) Uani 1 1 d . . . . .
N6 N 0.5653(2) 0.33887(13) 0.09603(10) 0.0250(6) Uani 1 1 d . . . . .
H6 H 0.592479 0.365910 0.069716 0.030 Uiso 1 1 calc R U . . .
N2 N 0.2949(2) 0.27902(12) 0.34137(10) 0.0244(6) Uani 1 1 d . . . . .
H2 H 0.239211 0.275615 0.364354 0.029 Uiso 1 1 calc R U . . .
N4 N 0.2993(2) 0.38116(12) 0.18938(10) 0.0208(6) Uani 1 1 d . . . . .
N3 N 0.2876(2) 0.31333(12) 0.28870(10) 0.0212(6) Uani 1 1 d . . . . .
O7 O 0.1410(2) 0.25776(13) 0.43271(11) 0.0463(7) Uani 1 1 d . . . . .
H7A H 0.151319 0.217830 0.445304 0.069 Uiso 1 1 calc R U . . .
N1 N 0.4052(2) 0.21526(14) 0.40616(10) 0.0314(7) Uani 1 1 d . . . . .
H1 H 0.344897 0.210225 0.425515 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4202(2) 0.41356(15) 0.11201(12) 0.0220(7) Uani 1 1 d . . . . .
C18 C 0.7789(3) 0.20408(15) 0.08328(12) 0.0229(7) Uani 1 1 d . . . . .
C17 C 0.6136(2) 0.27576(15) 0.11062(12) 0.0207(7) Uani 1 1 d . . . . .
C14 C 0.3142(2) 0.42355(15) 0.14286(12) 0.0211(7) Uani 1 1 d . . . . .
C32 C 0.3155(3) 0.09774(16) 0.14446(13) 0.0243(7) Uani 1 1 d . . . . .
C39 C 0.4717(3) 0.47051(16) 0.25623(16) 0.0370(9) Uani 1 1 d . . . . .
H39A H 0.487962 0.494834 0.220534 0.056 Uiso 1 1 calc R U . . .
H39B H 0.507092 0.494433 0.288863 0.056 Uiso 1 1 calc R U . . .
H39C H 0.392161 0.469477 0.261237 0.056 Uiso 1 1 calc R U . . .
C40 C 0.6608(3) 0.39536(15) 0.33759(14) 0.0279(7) Uani 1 1 d . . . . .
C19 C 0.8854(3) 0.21498(16) 0.06208(13) 0.0275(7) Uani 1 1 d . . . . .
H19 H 0.906065 0.259272 0.048893 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5056(3) 0.18588(17) 0.43069(13) 0.0279(7) Uani 1 1 d . . . . .
C33 C 0.2392(3) 0.04337(17) 0.13810(14) 0.0327(8) Uani 1 1 d . . . . .
H33 H 0.174477 0.044579 0.159923 0.039 Uiso 1 1 calc R U . . .
C46 C 0.7155(2) 0.43664(16) 0.22777(14) 0.0275(7) Uani 1 1 d . . . . .
C1 C 0.6080(3) 0.21674(18) 0.42408(15) 0.0375(9) Uani 1 1 d . . . . .
H1A H 0.614450 0.257613 0.402040 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3977(3) 0.25049(16) 0.35471(12) 0.0234(7) Uani 1 1 d . . . . .
C23 C 0.7476(3) 0.13876(16) 0.10301(13) 0.0294(8) Uani 1 1 d . . . . .
H23 H 0.676497 0.131536 0.117643 0.035 Uiso 1 1 calc R U . . .
C45 C 0.5732(3) 0.40100(16) 0.37714(14) 0.0339(8) Uani 1 1 d . . . . .
H45 H 0.499958 0.400068 0.362255 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2017(2) 0.38515(15) 0.21816(12) 0.0202(6) Uani 1 1 d . . . . .
C11 C 0.1161(3) 0.43004(16) 0.19966(13) 0.0268(7) Uani 1 1 d . . . . .
H11 H 0.048277 0.430738 0.218849 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2342(3) 0.47177(15) 0.12424(12) 0.0237(7) Uani 1 1 d . . . . .
H13 H 0.248178 0.502336 0.093437 0.028 Uiso 1 1 calc R U . . .
B2 B 0.6356(3) 0.38780(18) 0.26748(16) 0.0249(8) Uani 1 1 d . . . . .
C26 C 0.1887(3) 0.15790(15) 0.22860(13) 0.0242(7) Uani 1 1 d . . . . .
C8 C 0.1953(2) 0.34275(15) 0.27237(12) 0.0221(7) Uani 1 1 d . . . . .
C2 C 0.7020(3) 0.1864(2) 0.45061(16) 0.0442(9) Uani 1 1 d . . . . .
H2A H 0.771931 0.206738 0.445571 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0889(3) 0.33990(17) 0.30560(14) 0.0312(8) Uani 1 1 d . . . . .
H9A H 0.082113 0.294637 0.323798 0.047 Uiso 1 1 calc R U . . .
H9B H 0.026212 0.347453 0.279058 0.047 Uiso 1 1 calc R U . . .
H9C H 0.090062 0.375771 0.335237 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4616(3) 0.46398(17) 0.06727(14) 0.0330(8) Uani 1 1 d . . . . .
H16A H 0.536173 0.478807 0.078200 0.050 Uiso 1 1 calc R U . . .
H16B H 0.413024 0.504157 0.065234 0.050 Uiso 1 1 calc R U . . .
H16C H 0.462333 0.441363 0.029617 0.050 Uiso 1 1 calc R U . . .
C41 C 0.7677(3) 0.39688(18) 0.36223(16) 0.0424(9) Uani 1 1 d . . . . .
H41 H 0.828873 0.394713 0.337857 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1910(3) 0.13695(16) 0.28760(14) 0.0321(8) Uani 1 1 d . . . . .
H27 H 0.259341 0.125382 0.305602 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2552(3) -0.01308(18) 0.10036(15) 0.0389(9) Uani 1 1 d . . . . .
H34 H 0.202120 -0.048750 0.097412 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4656(3) 0.11417(18) 0.25068(16) 0.0428(9) Uani 1 1 d . . . . .
H24A H 0.525992 0.105222 0.224685 0.064 Uiso 1 1 calc R U . . .
H24B H 0.418244 0.073488 0.252283 0.064 Uiso 1 1 calc R U . . .
H24C H 0.495619 0.124357 0.289256 0.064 Uiso 1 1 calc R U . . .
C20 C 0.9607(3) 0.15998(18) 0.06060(14) 0.0333(8) Uani 1 1 d . . . . .
H20 H 1.032239 0.167319 0.046624 0.040 Uiso 1 1 calc R U . . .
C31 C 0.0832(3) 0.17375(19) 0.20495(15) 0.0376(9) Uani 1 1 d . . . . .
H31 H 0.077130 0.187883 0.165928 0.045 Uiso 1 1 calc R U . . .
C47 C 0.7669(3) 0.4120(2) 0.17777(15) 0.0407(9) Uani 1 1 d . . . . .
H47 H 0.761418 0.364337 0.168903 0.049 Uiso 1 1 calc R U . . .
C38 C 0.7247(3) 0.26664(18) 0.26322(16) 0.0375(9) Uani 1 1 d . . . . .
H38A H 0.716929 0.253739 0.303639 0.056 Uiso 1 1 calc R U . . .
H38B H 0.795393 0.289678 0.258432 0.056 Uiso 1 1 calc R U . . .
H38C H 0.721346 0.225183 0.239209 0.056 Uiso 1 1 calc R U . . .
B1 B 0.3014(3) 0.16259(18) 0.18990(15) 0.0220(8) Uani 1 1 d . . . . .
C12 C 0.1333(3) 0.47360(16) 0.15230(13) 0.0283(7) Uani 1 1 d . . . . .
H12 H 0.076955 0.504102 0.139344 0.034 Uiso 1 1 calc R U . . .
C37 C 0.4095(3) 0.09347(19) 0.10961(15) 0.0404(9) Uani 1 1 d . . . . .
H37 H 0.462159 0.129484 0.111446 0.048 Uiso 1 1 calc R U . . .
C50 C 0.7841(3) 0.5518(2) 0.2004(2) 0.0573(12) Uani 1 1 d . . . . .
H50 H 0.788968 0.599716 0.208184 0.069 Uiso 1 1 calc R U . . .
C28 C 0.0943(3) 0.13292(18) 0.31999(15) 0.0405(9) Uani 1 1 d . . . . .
H28 H 0.099098 0.118965 0.359094 0.049 Uiso 1 1 calc R U . . .
C22 C 0.8240(3) 0.08383(18) 0.10069(14) 0.0362(9) Uani 1 1 d . . . . .
H22 H 0.803219 0.039379 0.113446 0.043 Uiso 1 1 calc R U . . .
C51 C 0.7274(3) 0.50797(19) 0.23820(17) 0.0455(10) Uani 1 1 d . . . . .
H51 H 0.696351 0.527147 0.271611 0.055 Uiso 1 1 calc R U . . .
C30 C -0.0138(3) 0.1693(2) 0.23735(18) 0.0501(11) Uani 1 1 d . . . . .
H30 H -0.082783 0.180035 0.219660 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2545(4) 0.2486(2) 0.10643(16) 0.0524(11) Uani 1 1 d . . . . .
H25A H 0.187672 0.275037 0.113397 0.079 Uiso 1 1 calc R U . . .
H25B H 0.235069 0.205336 0.087020 0.079 Uiso 1 1 calc R U . . .
H25C H 0.303034 0.275511 0.082105 0.079 Uiso 1 1 calc R U . . .
C49 C 0.8327(3) 0.5248(3) 0.15193(19) 0.0588(12) Uani 1 1 d . . . . .
H49 H 0.870541 0.554243 0.126617 0.071 Uiso 1 1 calc R U . . .
C29 C -0.0083(3) 0.14933(19) 0.29490(17) 0.0454(10) Uani 1 1 d . . . . .
H29 H -0.072919 0.146873 0.316728 0.054 Uiso 1 1 calc R U . . .
C44 C 0.5901(4) 0.40782(19) 0.43671(16) 0.0475(10) Uani 1 1 d . . . . .
H44 H 0.529382 0.412950 0.461081 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3499(3) -0.01583(19) 0.06749(15) 0.0416(9) Uani 1 1 d . . . . .
H35 H 0.361679 -0.053340 0.042221 0.050 Uiso 1 1 calc R U . . .
C21 C 0.9300(3) 0.09402(18) 0.07983(15) 0.0377(9) Uani 1 1 d . . . . .
H21 H 0.980438 0.056830 0.078691 0.045 Uiso 1 1 calc R U . . .
C48 C 0.8258(3) 0.4550(3) 0.14060(17) 0.0544(12) Uani 1 1 d . . . . .
H48 H 0.860380 0.436103 0.108076 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4960(3) 0.12567(19) 0.46477(14) 0.0368(9) Uani 1 1 d . . . . .
H5 H 0.426311 0.104826 0.469342 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6936(3) 0.1269(2) 0.48417(15) 0.0463(10) Uani 1 1 d . . . . .
H3 H 0.757267 0.106880 0.501649 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6961(4) 0.4070(2) 0.45969(18) 0.0567(12) Uani 1 1 d . . . . .
H43 H 0.707965 0.410116 0.500114 0.068 Uiso 1 1 calc R U . . .
C42 C 0.7863(4) 0.4017(2) 0.42346(19) 0.0575(12) Uani 1 1 d . . . . .
H42 H 0.858943 0.401188 0.439282 0.069 Uiso 1 1 calc R U . . .
C36 C 0.4268(3) 0.0374(2) 0.07245(16) 0.0498(11) Uani 1 1 d . . . . .
H36 H 0.491334 0.035796 0.050538 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5899(3) 0.0970(2) 0.49174(15) 0.0448(10) Uani 1 1 d . . . . .
H4 H 0.583334 0.057233 0.515163 0.054 Uiso 1 1 calc R U . . .
C52 C 0.0404(4) 0.2838(2) 0.4534(2) 0.0753(15) Uani 1 1 d . . . . .
H52A H -0.019740 0.271117 0.426672 0.113 Uiso 1 1 calc R U . . .
H52B H 0.044756 0.334056 0.456418 0.113 Uiso 1 1 calc R U . . .
H52C H 0.026970 0.264130 0.491363 0.113 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
Dy1 O3 2.3343(19) . ?
Dy1 O6 2.3489(19) . ?
Dy1 O5 2.351(2) . ?
Dy1 O4 2.365(2) . ?
Dy1 O1 2.4086(18) . ?
Dy1 O2 2.4646(17) . ?
Dy1 N5 2.509(2) . ?
Dy1 N3 2.541(2) . ?
Dy1 N4 2.554(2) . ?
Dy1 B1 3.068(3) . ?
O2 C17 1.239(3) . ?
O5 C38 1.418(4) . ?
O5 B2 1.507(4) . ?
O1 C7 1.230(3) . ?
O3 C24 1.409(4) . ?
O3 B1 1.504(4) . ?
O6 C39 1.420(3) . ?
O6 B2 1.509(4) . ?
O4 C25 1.415(4) . ?
O4 B1 1.515(4) . ?
N7 C17 1.340(3) . ?
N7 C18 1.413(4) . ?
N5 C15 1.287(4) . ?
N5 N6 1.359(3) . ?
N6 C17 1.369(4) . ?
N2 N3 1.367(3) . ?
N2 C7 1.368(4) . ?
N4 C14 1.348(3) . ?
N4 C10 1.354(3) . ?
N3 C8 1.282(4) . ?
O7 C52 1.393(4) . ?
N1 C7 1.351(4) . ?
N1 C6 1.423(4) . ?
C15 C14 1.476(4) . ?
C15 C16 1.494(4) . ?
C18 C23 1.377(4) . ?
C18 C19 1.388(4) . ?
C14 C13 1.382(4) . ?
C32 C33 1.384(4) . ?
C32 C37 1.394(4) . ?
C32 B1 1.622(4) . ?
C40 C41 1.381(5) . ?
C40 C45 1.402(4) . ?
C40 B2 1.624(5) . ?
C19 C20 1.380(4) . ?
C6 C1 1.367(5) . ?
C6 C5 1.390(4) . ?
C33 C34 1.392(4) . ?
C46 C51 1.384(5) . ?
C46 C47 1.390(4) . ?
C46 B2 1.624(4) . ?
C1 C2 1.386(5) . ?
C23 C22 1.389(4) . ?
C45 C44 1.373(5) . ?
C10 C11 1.389(4) . ?
C10 C8 1.479(4) . ?
C11 C12 1.380(4) . ?
C13 C12 1.380(4) . ?
C26 C31 1.390(4) . ?
C26 C27 1.402(4) . ?
C26 B1 1.631(4) . ?
C8 C9 1.497(4) . ?
C2 C3 1.372(5) . ?
C41 C42 1.410(5) . ?
C27 C28 1.388(4) . ?
C34 C35 1.373(5) . ?
C20 C21 1.382(5) . ?
C31 C30 1.392(5) . ?
C47 C48 1.383(5) . ?
C37 C36 1.381(5) . ?
C50 C49 1.362(6) . ?
C50 C51 1.389(5) . ?
C28 C29 1.374(5) . ?
C22 C21 1.377(4) . ?
C30 C29 1.365(5) . ?
C49 C48 1.355(6) . ?
C44 C43 1.357(6) . ?
C35 C36 1.369(5) . ?
C5 C4 1.377(5) . ?
C3 C4 1.377(5) . ?
C43 C42 1.378(6) . ?

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
O3 Dy1 O6 154.88(7) . . ?
O3 Dy1 O5 111.80(7) . . ?
O6 Dy1 O5 56.80(6) . . ?
O3 Dy1 O4 56.77(7) . . ?
O6 Dy1 O4 144.32(7) . . ?
O5 Dy1 O4 150.78(6) . . ?
O3 Dy1 O1 71.29(7) . . ?
O6 Dy1 O1 83.64(7) . . ?
O5 Dy1 O1 72.37(6) . . ?
O4 Dy1 O1 120.30(7) . . ?
O3 Dy1 O2 78.93(6) . . ?
O6 Dy1 O2 112.48(6) . . ?
O5 Dy1 O2 69.51(7) . . ?
O4 Dy1 O2 81.52(7) . . ?
O1 Dy1 O2 117.08(6) . . ?
O3 Dy1 N5 126.47(7) . . ?
O6 Dy1 N5 77.93(7) . . ?
O5 Dy1 N5 89.82(7) . . ?
O4 Dy1 N5 80.22(7) . . ?
O1 Dy1 N5 159.46(7) . . ?
O2 Dy1 N5 63.32(7) . . ?
O3 Dy1 N3 85.65(7) . . ?
O6 Dy1 N3 84.24(7) . . ?
O5 Dy1 N3 123.14(7) . . ?
O4 Dy1 N3 84.64(7) . . ?
O1 Dy1 N3 62.81(7) . . ?
O2 Dy1 N3 163.27(7) . . ?
N5 Dy1 N3 123.35(8) . . ?
O3 Dy1 N4 121.09(7) . . ?
O6 Dy1 N4 73.23(7) . . ?
O5 Dy1 N4 127.04(7) . . ?
O4 Dy1 N4 71.63(7) . . ?
O1 Dy1 N4 121.21(7) . . ?
O2 Dy1 N4 121.67(7) . . ?
N5 Dy1 N4 61.71(7) . . ?
N3 Dy1 N4 61.68(7) . . ?
O3 Dy1 B1 28.40(8) . . ?
O6 Dy1 B1 164.05(8) . . ?
O5 Dy1 B1 137.30(8) . . ?
O4 Dy1 B1 28.84(8) . . ?
O1 Dy1 B1 93.92(8) . . ?
O2 Dy1 B1 82.69(8) . . ?
N5 Dy1 B1 106.27(8) . . ?
N3 Dy1 B1 80.66(8) . . ?
N4 Dy1 B1 94.94(9) . . ?
C17 O2 Dy1 117.98(17) . . ?
C38 O5 B2 120.6(3) . . ?
C38 O5 Dy1 131.07(19) . . ?
B2 O5 Dy1 103.61(17) . . ?
C7 O1 Dy1 122.1(2) . . ?
C24 O3 B1 121.5(2) . . ?
C24 O3 Dy1 131.7(2) . . ?
B1 O3 Dy1 104.03(16) . . ?
C39 O6 B2 118.6(2) . . ?
C39 O6 Dy1 137.28(19) . . ?
B2 O6 Dy1 103.65(16) . . ?
C25 O4 B1 121.7(3) . . ?
C25 O4 Dy1 135.36(19) . . ?
B1 O4 Dy1 102.30(17) . . ?
C17 N7 C18 129.5(2) . . ?
C15 N5 N6 118.8(2) . . ?
C15 N5 Dy1 124.16(17) . . ?
N6 N5 Dy1 114.75(17) . . ?
N5 N6 C17 116.0(2) . . ?
N3 N2 C7 114.9(2) . . ?
C14 N4 C10 118.7(2) . . ?
C14 N4 Dy1 120.82(17) . . ?
C10 N4 Dy1 120.37(18) . . ?
C8 N3 N2 119.9(2) . . ?
C8 N3 Dy1 123.40(18) . . ?
N2 N3 Dy1 115.37(17) . . ?
C7 N1 C6 124.8(2) . . ?
N5 C15 C14 114.0(2) . . ?
N5 C15 C16 122.8(3) . . ?
C14 C15 C16 123.1(3) . . ?
C23 C18 C19 120.5(3) . . ?
C23 C18 N7 123.7(3) . . ?
C19 C18 N7 115.7(3) . . ?
O2 C17 N7 126.2(3) . . ?
O2 C17 N6 121.1(2) . . ?
N7 C17 N6 112.7(2) . . ?
N4 C14 C13 122.3(3) . . ?
N4 C14 C15 115.5(3) . . ?
C13 C14 C15 122.2(3) . . ?
C33 C32 C37 115.8(3) . . ?
C33 C32 B1 123.8(3) . . ?
C37 C32 B1 120.5(3) . . ?
C41 C40 C45 115.7(3) . . ?
C41 C40 B2 123.1(3) . . ?
C45 C40 B2 121.2(3) . . ?
C20 C19 C18 119.9(3) . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 N1 122.3(3) . . ?
C5 C6 N1 117.5(3) . . ?
C32 C33 C34 122.7(3) . . ?
C51 C46 C47 115.2(3) . . ?
C51 C46 B2 121.6(3) . . ?
C47 C46 B2 122.8(3) . . ?
C6 C1 C2 119.2(3) . . ?
O1 C7 N1 123.8(3) . . ?
O1 C7 N2 120.9(3) . . ?
N1 C7 N2 115.3(2) . . ?
C18 C23 C22 118.8(3) . . ?
C44 C45 C40 123.4(4) . . ?
N4 C10 C11 121.6(3) . . ?
N4 C10 C8 116.0(3) . . ?
C11 C10 C8 122.3(2) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C13 C14 118.6(3) . . ?
O5 B2 O6 95.7(2) . . ?
O5 B2 C46 110.6(2) . . ?
O6 B2 C46 111.6(3) . . ?
O5 B2 C40 113.6(3) . . ?
O6 B2 C40 110.4(2) . . ?
C46 B2 C40 113.7(3) . . ?
C31 C26 C27 115.3(3) . . ?
C31 C26 B1 122.1(3) . . ?
C27 C26 B1 122.6(3) . . ?
N3 C8 C10 114.7(2) . . ?
N3 C8 C9 124.9(3) . . ?
C10 C8 C9 120.4(3) . . ?
C3 C2 C1 121.1(4) . . ?
C40 C41 C42 121.5(4) . . ?
C28 C27 C26 122.0(3) . . ?
C35 C34 C33 119.7(3) . . ?
C19 C20 C21 120.1(3) . . ?
C26 C31 C30 122.6(3) . . ?
C48 C47 C46 123.0(4) . . ?
O3 B1 O4 95.5(2) . . ?
O3 B1 C32 112.4(2) . . ?
O4 B1 C32 112.9(2) . . ?
O3 B1 C26 109.9(2) . . ?
O4 B1 C26 110.8(2) . . ?
C32 B1 C26 113.9(3) . . ?
O3 B1 Dy1 47.57(12) . . ?
O4 B1 Dy1 48.85(13) . . ?
C32 B1 Dy1 132.75(19) . . ?
C26 B1 Dy1 113.33(19) . . ?
C13 C12 C11 119.8(3) . . ?
C36 C37 C32 122.0(3) . . ?
C49 C50 C51 120.1(4) . . ?
C29 C28 C27 120.7(3) . . ?
C21 C22 C23 121.2(3) . . ?
C46 C51 C50 122.1(3) . . ?
C29 C30 C31 120.5(4) . . ?
C48 C49 C50 120.0(3) . . ?
C30 C29 C28 118.8(3) . . ?
C43 C44 C45 119.4(4) . . ?
C36 C35 C34 119.1(3) . . ?
C22 C21 C20 119.4(3) . . ?
C49 C48 C47 119.5(4) . . ?
C4 C5 C6 119.8(3) . . ?
C2 C3 C4 119.4(4) . . ?
C44 C43 C42 120.3(4) . . ?
C43 C42 C41 119.5(4) . . ?
C35 C36 C37 120.7(3) . . ?
C3 C4 C5 120.3(3) . . ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.081


####################################################################### 
# 
# 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_Complex-2
_database_code_depnum_ccdc_archive 'CCDC 2110659'
loop_
_audit_author_name
_audit_author_address
'Arpan Mondal'
;IISER Bhopal
India
;
_audit_update_record             
;
2021-09-19 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H31 Cl Dy N8 O4 S2'
_chemical_formula_weight         805.68

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.4811(16)
_cell_length_b                   9.7468(9)
_cell_length_c                   15.2004(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.532(2)
_cell_angle_gamma                90
_cell_volume                     3128.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   0.177
_exptl_transmission_factor_max   0.319
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.43
_exptl_absorpt_coefficient_mu    2.655
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58760
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.301
_diffrn_reflns_theta_max         25.775
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5993
_reflns_number_gt                5294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0110P)²+4.1611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5993
_refine_ls_number_parameters     407
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0435
_refine_ls_wR_factor_gt          0.0415
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.23208(2) 0.56433(2) 0.55777(2) 0.01263(4) Uani 1 1 d D . . . .
Cl1 Cl 0.29614(3) 0.52710(7) 0.89542(5) 0.02312(15) Uani 1 1 d . . . . .
S2 S 0.12286(3) 0.14208(8) 0.67072(5) 0.02400(16) Uani 1 1 d . . . . .
S1 S 0.09386(4) 0.77322(11) 0.75971(7) 0.0492(3) Uani 1 1 d . . . . .
O1 O 0.27949(8) 0.78721(18) 0.59101(12) 0.0161(4) Uani 1 1 d . . . . .
O3 O 0.30864(8) 0.5442(2) 0.69473(12) 0.0208(4) Uani 1 1 d D . . . .
H3 H 0.2966(8) 0.532(3) 0.7458(8) 0.031 Uiso 1 1 d D U . . .
O2 O 0.32334(8) 0.44268(19) 0.52845(11) 0.0173(4) Uani 1 1 d . . . . .
O4 O 0.25501(8) 0.66407(19) 0.42337(12) 0.0185(4) Uani 1 1 d D . . . .
H4 H 0.2611(13) 0.7515(10) 0.4218(12) 0.028 Uiso 1 1 d D U . . .
N1 N 0.26867(10) 1.0106(2) 0.63465(15) 0.0192(5) Uani 1 1 d . . . . .
H1 H 0.239485 1.072983 0.637487 0.023 Uiso 1 1 calc R U . . .
N2 N 0.18332(10) 0.8927(2) 0.56191(15) 0.0179(5) Uani 1 1 d . . . . .
H2 H 0.159976 0.966692 0.563072 0.021 Uiso 1 1 calc R U . . .
N6 N 0.26345(9) 0.2739(2) 0.45245(14) 0.0185(5) Uani 1 1 d . . . . .
H6 H 0.259956 0.190226 0.430410 0.022 Uiso 1 1 calc R U . . .
N3 N 0.15886(9) 0.7716(2) 0.52536(14) 0.0156(5) Uani 1 1 d . . . . .
N5 N 0.21239(9) 0.3582(2) 0.45002(14) 0.0156(5) Uani 1 1 d . . . . .
N7 N 0.36974(10) 0.2472(2) 0.48435(15) 0.0196(5) Uani 1 1 d . . . . .
H7 H 0.359710 0.167813 0.458008 0.024 Uiso 1 1 calc R U . . .
N4 N 0.12169(9) 0.5302(2) 0.46154(14) 0.0153(5) Uani 1 1 d . . . . .
N9 N 0.19872(11) 0.3556(3) 0.62548(15) 0.0230(5) Uani 1 1 d . . . . .
N8 N 0.18017(10) 0.6284(3) 0.67920(15) 0.0218(5) Uani 1 1 d . . . . .
C17 C 0.32085(12) 0.3292(3) 0.49184(17) 0.0158(6) Uani 1 1 d . . . . .
C7 C 0.24719(12) 0.8904(3) 0.59674(17) 0.0149(6) Uani 1 1 d . . . . .
C5 C 0.33158(12) 1.0505(3) 0.67049(17) 0.0175(6) Uani 1 1 d . . . . .
C15 C 0.15710(12) 0.3118(3) 0.41626(16) 0.0163(6) Uani 1 1 d . . . . .
C8 C 0.09902(11) 0.7634(3) 0.49496(17) 0.0171(6) Uani 1 1 d . . . . .
C12 C -0.00086(12) 0.4878(3) 0.36987(18) 0.0218(6) Uani 1 1 d . . . . .
H12 H -0.043101 0.472284 0.339923 0.026 Uiso 1 1 calc R U . . .
C27 C 0.26029(13) 0.6057(3) 0.33827(17) 0.0225(6) Uani 1 1 d D . . . .
H27A H 0.271460 0.677803 0.298976 0.034 Uiso 1 1 calc R U . . .
H27B H 0.219728 0.564526 0.310954 0.034 Uiso 1 1 calc R U . . .
H27C H 0.293274 0.534998 0.346810 0.034 Uiso 1 1 calc R U . . .
C10 C 0.07758(11) 0.6295(3) 0.45617(17) 0.0153(6) Uani 1 1 d . . . . .
C14 C 0.10552(11) 0.4121(3) 0.41692(16) 0.0152(6) Uani 1 1 d . . . . .
C13 C 0.04452(12) 0.3873(3) 0.37084(18) 0.0196(6) Uani 1 1 d . . . . .
H13 H 0.034239 0.302734 0.340570 0.024 Uiso 1 1 calc R U . . .
C4 C 0.33913(13) 1.1720(3) 0.71856(19) 0.0243(6) Uani 1 1 d . . . . .
H4A H 0.303107 1.222293 0.728231 0.029 Uiso 1 1 calc R U . . .
C25 C 0.16613(12) 0.2689(3) 0.64380(17) 0.0182(6) Uani 1 1 d . . . . .
C16 C 0.14527(13) 0.1688(3) 0.38080(19) 0.0250(7) Uani 1 1 d . . . . .
H16A H 0.164646 0.157303 0.327695 0.037 Uiso 1 1 calc R U . . .
H16B H 0.099557 0.152920 0.364718 0.037 Uiso 1 1 calc R U . . .
H16C H 0.163872 0.102848 0.426813 0.037 Uiso 1 1 calc R U . . .
C26 C 0.37110(12) 0.6014(3) 0.7134(2) 0.0272(7) Uani 1 1 d D . . . .
H26A H 0.385443 0.620481 0.657027 0.041 Uiso 1 1 calc R U . . .
H26B H 0.400078 0.535977 0.748756 0.041 Uiso 1 1 calc R U . . .
H26C H 0.370509 0.686853 0.747205 0.041 Uiso 1 1 calc R U . . .
C9 C 0.05282(13) 0.8780(3) 0.4950(2) 0.0290(7) Uani 1 1 d . . . . .
H9A H 0.074915 0.958770 0.523771 0.043 Uiso 1 1 calc R U . . .
H9B H 0.019822 0.849793 0.528042 0.043 Uiso 1 1 calc R U . . .
H9C H 0.033438 0.900567 0.433241 0.043 Uiso 1 1 calc R U . . .
C6 C 0.38387(13) 0.9774(3) 0.65564(19) 0.0247(7) Uani 1 1 d . . . . .
H6A H 0.378826 0.893944 0.622820 0.030 Uiso 1 1 calc R U . . .
C11 C 0.01546(12) 0.6104(3) 0.41250(18) 0.0187(6) Uani 1 1 d . . . . .
H11 H -0.015155 0.680808 0.412130 0.022 Uiso 1 1 calc R U . . .
C18 C 0.43537(12) 0.2712(3) 0.51312(17) 0.0193(6) Uani 1 1 d . . . . .
C1 C 0.44394(13) 1.0282(3) 0.6896(2) 0.0301(7) Uani 1 1 d . . . . .
H1A H 0.480142 0.978659 0.679740 0.036 Uiso 1 1 calc R U . . .
C24 C 0.14473(12) 0.6868(3) 0.71449(18) 0.0224(6) Uani 1 1 d . . . . .
C23 C 0.45989(13) 0.3803(3) 0.5655(2) 0.0295(7) Uani 1 1 d . . . . .
H23 H 0.432503 0.445958 0.584695 0.035 Uiso 1 1 calc R U . . .
C3 C 0.39953(14) 1.2197(3) 0.7525(2) 0.0317(7) Uani 1 1 d . . . . .
H3A H 0.404814 1.301959 0.786574 0.038 Uiso 1 1 calc R U . . .
C22 C 0.52506(14) 0.3936(4) 0.5901(2) 0.0367(8) Uani 1 1 d . . . . .
H22 H 0.542138 0.469728 0.625571 0.044 Uiso 1 1 calc R U . . .
C20 C 0.54030(14) 0.1898(4) 0.5126(2) 0.0361(8) Uani 1 1 d . . . . .
H20 H 0.567778 0.123132 0.494745 0.043 Uiso 1 1 calc R U . . .
C21 C 0.56529(14) 0.2985(4) 0.5641(2) 0.0341(8) Uani 1 1 d . . . . .
H21 H 0.609843 0.308212 0.581632 0.041 Uiso 1 1 calc R U . . .
C19 C 0.47560(13) 0.1757(3) 0.4864(2) 0.0295(7) Uani 1 1 d . . . . .
H19 H 0.458786 0.100367 0.449930 0.035 Uiso 1 1 calc R U . . .
C2 C 0.45184(14) 1.1488(3) 0.7371(2) 0.0316(7) Uani 1 1 d . . . . .
H2A H 0.493160 1.183004 0.759229 0.038 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
Dy1 O4 2.3936(18) . ?
Dy1 O2 2.4014(17) . ?
Dy1 N8 2.407(2) . ?
Dy1 O1 2.4132(18) . ?
Dy1 O3 2.4136(18) . ?
Dy1 N9 2.446(2) . ?
Dy1 N3 2.552(2) . ?
Dy1 N4 2.570(2) . ?
Dy1 N5 2.578(2) . ?
S2 C25 1.643(3) . ?
S1 C24 1.628(3) . ?
O1 C7 1.234(3) . ?
O3 C26 1.433(3) . ?
O3 H3 0.870(9) . ?
O2 C17 1.235(3) . ?
O4 C27 1.437(3) . ?
O4 H4 0.863(9) . ?
N1 C7 1.349(3) . ?
N1 C5 1.416(3) . ?
N1 H1 0.8800 . ?
N2 N3 1.368(3) . ?
N2 C7 1.378(3) . ?
N2 H2 0.8800 . ?
N6 N5 1.366(3) . ?
N6 C17 1.378(3) . ?
N6 H6 0.8800 . ?
N3 C8 1.286(3) . ?
N5 C15 1.287(3) . ?
N7 C17 1.341(3) . ?
N7 C18 1.417(3) . ?
N7 H7 0.8800 . ?
N4 C10 1.347(3) . ?
N4 C14 1.349(3) . ?
N9 C25 1.163(3) . ?
N8 C24 1.158(3) . ?
C5 C6 1.383(4) . ?
C5 C4 1.385(4) . ?
C15 C14 1.479(4) . ?
C15 C16 1.498(4) . ?
C8 C10 1.471(4) . ?
C8 C9 1.494(4) . ?
C12 C11 1.374(4) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C10 C11 1.390(4) . ?
C14 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C4 C3 1.386(4) . ?
C4 H4A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 C1 1.390(4) . ?
C6 H6A 0.9500 . ?
C11 H11 0.9500 . ?
C18 C23 1.375(4) . ?
C18 C19 1.382(4) . ?
C1 C2 1.374(4) . ?
C1 H1A 0.9500 . ?
C23 C22 1.387(4) . ?
C23 H23 0.9500 . ?
C3 C2 1.375(4) . ?
C3 H3A 0.9500 . ?
C22 C21 1.374(4) . ?
C22 H22 0.9500 . ?
C20 C21 1.368(5) . ?
C20 C19 1.381(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C19 H19 0.9500 . ?
C2 H2A 0.9500 . ?

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
O4 Dy1 O2 74.92(6) . . ?
O4 Dy1 N8 138.22(7) . . ?
O2 Dy1 N8 141.15(7) . . ?
O4 Dy1 O1 70.62(6) . . ?
O2 Dy1 O1 98.96(6) . . ?
N8 Dy1 O1 80.97(7) . . ?
O4 Dy1 O3 123.72(6) . . ?
O2 Dy1 O3 70.68(6) . . ?
N8 Dy1 O3 72.41(7) . . ?
O1 Dy1 O3 72.41(6) . . ?
O4 Dy1 N9 144.97(7) . . ?
O2 Dy1 N9 88.81(7) . . ?
N8 Dy1 N9 71.37(8) . . ?
O1 Dy1 N9 143.67(7) . . ?
O3 Dy1 N9 77.01(7) . . ?
O4 Dy1 N3 74.30(6) . . ?
O2 Dy1 N3 148.23(6) . . ?
N8 Dy1 N3 65.62(7) . . ?
O1 Dy1 N3 63.23(6) . . ?
O3 Dy1 N3 121.98(7) . . ?
N9 Dy1 N3 121.47(7) . . ?
O4 Dy1 N4 83.06(6) . . ?
O2 Dy1 N4 122.00(6) . . ?
N8 Dy1 N4 87.79(7) . . ?
O1 Dy1 N4 123.09(6) . . ?
O3 Dy1 N4 153.21(6) . . ?
N9 Dy1 N4 79.68(7) . . ?
N3 Dy1 N4 61.36(7) . . ?
O4 Dy1 N5 79.03(6) . . ?
O2 Dy1 N5 62.74(6) . . ?
N8 Dy1 N5 130.11(7) . . ?
O1 Dy1 N5 148.06(6) . . ?
O3 Dy1 N5 119.44(7) . . ?
N9 Dy1 N5 65.95(7) . . ?
N3 Dy1 N5 118.06(7) . . ?
N4 Dy1 N5 60.67(6) . . ?
C7 O1 Dy1 121.82(16) . . ?
C26 O3 Dy1 127.23(16) . . ?
C26 O3 H3 107.2(12) . . ?
Dy1 O3 H3 120.9(12) . . ?
C17 O2 Dy1 123.80(16) . . ?
C27 O4 Dy1 132.08(16) . . ?
C27 O4 H4 109.2(12) . . ?
Dy1 O4 H4 118.7(11) . . ?
C7 N1 C5 129.1(2) . . ?
C7 N1 H1 115.4 . . ?
C5 N1 H1 115.4 . . ?
N3 N2 C7 115.0(2) . . ?
N3 N2 H2 122.5 . . ?
C7 N2 H2 122.5 . . ?
N5 N6 C17 115.3(2) . . ?
N5 N6 H6 122.4 . . ?
C17 N6 H6 122.4 . . ?
C8 N3 N2 118.9(2) . . ?
C8 N3 Dy1 124.07(18) . . ?
N2 N3 Dy1 115.30(14) . . ?
C15 N5 N6 118.5(2) . . ?
C15 N5 Dy1 124.06(17) . . ?
N6 N5 Dy1 114.45(15) . . ?
C17 N7 C18 128.8(2) . . ?
C17 N7 H7 115.6 . . ?
C18 N7 H7 115.6 . . ?
C10 N4 C14 118.0(2) . . ?
C10 N4 Dy1 120.46(17) . . ?
C14 N4 Dy1 121.52(16) . . ?
C25 N9 Dy1 160.1(2) . . ?
C24 N8 Dy1 156.7(2) . . ?
O2 C17 N7 127.0(2) . . ?
O2 C17 N6 120.5(2) . . ?
N7 C17 N6 112.5(2) . . ?
O1 C7 N1 125.8(2) . . ?
O1 C7 N2 121.3(2) . . ?
N1 C7 N2 112.9(2) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 N1 122.8(2) . . ?
C4 C5 N1 116.7(2) . . ?
N5 C15 C14 113.7(2) . . ?
N5 C15 C16 123.6(2) . . ?
C14 C15 C16 122.6(2) . . ?
N3 C8 C10 114.7(2) . . ?
N3 C8 C9 125.0(3) . . ?
C10 C8 C9 120.3(2) . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C10 C11 122.4(2) . . ?
N4 C10 C8 116.6(2) . . ?
C11 C10 C8 120.9(2) . . ?
N4 C14 C13 122.3(2) . . ?
N4 C14 C15 116.3(2) . . ?
C13 C14 C15 121.3(2) . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
N9 C25 S2 177.5(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 H6A 120.6 . . ?
C1 C6 H6A 120.6 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C23 C18 C19 119.9(3) . . ?
C23 C18 N7 124.1(2) . . ?
C19 C18 N7 116.0(3) . . ?
C2 C1 C6 121.1(3) . . ?
C2 C1 H1A 119.4 . . ?
C6 C1 H1A 119.4 . . ?
N8 C24 S1 177.2(3) . . ?
C18 C23 C22 119.3(3) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.081




