# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_mq-100
_database_code_depnum_ccdc_archive 'CCDC 2372498'
loop_
_audit_author_name
_audit_author_address
'Maria del Mar Quesada Moreno'
;University of Jaen
Spain
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_mq-100              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        182 Ang**3
RESPONSE: The unit cell contains solvent-accessible VOIDS of 182 \%A^3. This is due to the evaporation of a THF molecule, and fortunately, it kept the crystal intact. 
;
_vrf_PLAT987_mq-100              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Flack parameter value, even if formally above the threshold used by CHECKCIF to raise the alert, is low enough to ensure that we have the correct configuration with negligible contribution (if any at all) of the enantiomer.
;
# Added during the CSD deposition process: Monday 22 July 2024 08:50 AM
# end Validation Reply Form

_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H82 Br Dy O6 P2, 4(C4 H8 O), 2(Br)'
_chemical_formula_sum            'C70 H114 Br3 Dy O10 P2'
_chemical_formula_weight         1579.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   24.7229(5)
_cell_length_b                   24.7229(5)
_cell_length_c                   12.1090(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7401.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.446
_cell_measurement_theta_min      2.330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5463
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.5463.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3260
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48028
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '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
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                10398
_reflns_number_total             11234
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.165
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 4695 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         11234
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+2.2968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0822
_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 O(H,H) groups
2. Restrained distances
 Dy1-H2A \\sim Dy1-H2B
 with sigma of 0.02
 Dy1-H3A \\sim Dy1-H3B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
4. Others
 Fixed Sof: C33(0.5) H33A(0.5) H33B(0.5) C35(0.5) H35B(0.5) H35A(0.5)
 C33A(0.5) H33D(0.5) H33C(0.5) C34A(0.5) H34A(0.5) H34B(0.5) C35A(0.5)
 H35C(0.5) H35D(0.5) C34(0.5) H34C(0.5) H34D(0.5) O5A(0.5) O5(0.5)
5.a Free rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
5.b Ternary CH refined with riding coordinates:
 C5(H5), C15(H15), C13(H13), C3(H3), C17(H17), C7(H7)
5.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C4(H4A,H4B), C19(H19A,H19B), C2(H2C,H2D), C10(H10A,H10B), C8(H8A,
 H8B), C14(H14A,H14B), C16(H16A,H16B), C21(H21A,H21B), C20(H20A,H20B), C12(H12A,
 H12B), C18(H18A,H18B), C6(H6A,H6B), C28(H28A,H28B), C31(H31A,H31B), C29(H29A,
 H29B), C32(H32A,H32B), C33(H33A,H33B), C35(H35B,H35A), C33A(H33D,H33C),
 C34A(H34A,H34B), C35A(H35C,H35D), C34(H34C,H34D), C30(H30A,H30B)
5.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C27(H27), C25(H25), C24(H24), C26(H26)
;
_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 0.5000 0.5000 0.20985(2) 0.01508(6) Uani 1 2 d DS T P . .
P1 P 0.35293(3) 0.46816(3) 0.20483(8) 0.01473(15) Uani 1 1 d . . . . .
C9 C 0.35611(16) 0.45921(16) 0.4311(3) 0.0197(7) Uani 1 1 d . . . . .
H9A H 0.3960 0.4591 0.4246 0.024 Uiso 1 1 calc R U . . .
H9B H 0.3439 0.4973 0.4347 0.024 Uiso 1 1 calc R U . . .
O2 O 0.52327(14) 0.41159(13) 0.1572(3) 0.0306(7) Uani 1 1 d G . . . .
H2A H 0.5328 0.4007 0.0918 0.046 Uiso 1 1 d DG U . . .
H2B H 0.5257 0.3829 0.1985 0.046 Uiso 1 1 d DG U . . .
C5 C 0.33913(18) 0.42933(17) 0.5366(3) 0.0238(8) Uani 1 1 d . . . . .
H5 H 0.3554 0.4478 0.6021 0.029 Uiso 1 1 calc R U . . .
C4 C 0.35848(18) 0.37046(18) 0.5327(3) 0.0247(8) Uani 1 1 d . . . . .
H4A H 0.3984 0.3694 0.5276 0.030 Uiso 1 1 calc R U . . .
H4B H 0.3475 0.3515 0.6011 0.030 Uiso 1 1 calc R U . . .
C1 C 0.33081(14) 0.43117(14) 0.3291(3) 0.0163(6) Uani 1 1 d . . . . .
C11 C 0.34171(14) 0.43078(15) 0.0741(3) 0.0175(7) Uani 1 1 d . . . . .
C19 C 0.38960(15) 0.39082(16) 0.0558(3) 0.0202(7) Uani 1 1 d . . . . .
H19A H 0.4242 0.4110 0.0560 0.024 Uiso 1 1 calc R U . . .
H19B H 0.3907 0.3641 0.1167 0.024 Uiso 1 1 calc R U . . .
C15 C 0.38267(16) 0.36142(17) -0.0547(3) 0.0253(8) Uani 1 1 d . . . . .
H15 H 0.4133 0.3356 -0.0653 0.030 Uiso 1 1 calc R U . . .
O1 O 0.41270(10) 0.48090(10) 0.2150(2) 0.0182(5) Uani 1 1 d . . . . .
C2 C 0.35147(15) 0.37221(15) 0.3262(3) 0.0186(7) Uani 1 1 d . . . . .
H2C H 0.3914 0.3720 0.3205 0.022 Uiso 1 1 calc R U . . .
H2D H 0.3366 0.3535 0.2606 0.022 Uiso 1 1 calc R U . . .
C10 C 0.27209(16) 0.34338(17) 0.4409(3) 0.0243(8) Uani 1 1 d . . . . .
H10A H 0.2603 0.3232 0.5073 0.029 Uiso 1 1 calc R U . . .
H10B H 0.2561 0.3257 0.3752 0.029 Uiso 1 1 calc R U . . .
C8 C 0.26836(14) 0.43181(15) 0.3413(3) 0.0185(6) Uani 1 1 d . . . . .
H8A H 0.2552 0.4696 0.3441 0.022 Uiso 1 1 calc R U . . .
H8B H 0.2515 0.4138 0.2769 0.022 Uiso 1 1 calc R U . . .
C13 C 0.33526(18) 0.44172(19) -0.1329(3) 0.0265(8) Uani 1 1 d . . . . .
H13 H 0.3351 0.4685 -0.1947 0.032 Uiso 1 1 calc R U . . .
C22 C 0.31073(16) 0.56935(16) 0.2879(3) 0.0232(7) Uani 1 1 d . . . . .
C14 C 0.38274(17) 0.40289(19) -0.1489(3) 0.0289(8) Uani 1 1 d . . . . .
H14A H 0.4172 0.4233 -0.1487 0.035 Uiso 1 1 calc R U . . .
H14B H 0.3793 0.3841 -0.2207 0.035 Uiso 1 1 calc R U . . .
C3 C 0.33372(16) 0.34228(16) 0.4326(3) 0.0205(7) Uani 1 1 d . . . . .
H3 H 0.3465 0.3039 0.4297 0.025 Uiso 1 1 calc R U . . .
C17 C 0.28169(16) 0.36949(17) -0.0395(3) 0.0238(7) Uani 1 1 d . . . . .
H17 H 0.2469 0.3489 -0.0403 0.029 Uiso 1 1 calc R U . . .
C16 C 0.32917(17) 0.33011(17) -0.0547(3) 0.0259(8) Uani 1 1 d . . . . .
H16A H 0.3292 0.3033 0.0060 0.031 Uiso 1 1 calc R U . . .
H16B H 0.3251 0.3104 -0.1254 0.031 Uiso 1 1 calc R U . . .
C21 C 0.31459(15) 0.53046(15) 0.1915(3) 0.0209(7) Uani 1 1 d . . . . .
H21A H 0.3300 0.5507 0.1284 0.025 Uiso 1 1 calc R U . . .
H21B H 0.2772 0.5204 0.1706 0.025 Uiso 1 1 calc R U . . .
C20 C 0.28187(18) 0.4104(2) -0.1339(3) 0.0285(9) Uani 1 1 d . . . . .
H20A H 0.2512 0.4358 -0.1252 0.034 Uiso 1 1 calc R U . . .
H20B H 0.2776 0.3913 -0.2052 0.034 Uiso 1 1 calc R U . . .
C23 C 0.26137(18) 0.57949(18) 0.3391(4) 0.0316(9) Uani 1 1 d . . . . .
H23 H 0.2299 0.5608 0.3154 0.038 Uiso 1 1 calc R U . . .
C12 C 0.34135(16) 0.47207(16) -0.0229(3) 0.0213(7) Uani 1 1 d . . . . .
H12A H 0.3109 0.4977 -0.0135 0.026 Uiso 1 1 calc R U . . .
H12B H 0.3755 0.4930 -0.0229 0.026 Uiso 1 1 calc R U . . .
C27 C 0.35638(17) 0.59810(17) 0.3238(4) 0.0284(8) Uani 1 1 d . . . . .
H27 H 0.3904 0.5918 0.2898 0.034 Uiso 1 1 calc R U . . .
C18 C 0.28765(15) 0.39905(16) 0.0716(3) 0.0188(7) Uani 1 1 d . . . . .
H18A H 0.2869 0.3725 0.1327 0.023 Uiso 1 1 calc R U . . .
H18B H 0.2570 0.4244 0.0818 0.023 Uiso 1 1 calc R U . . .
C6 C 0.27732(18) 0.43056(18) 0.5464(3) 0.0261(8) Uani 1 1 d . . . . .
H6A H 0.2660 0.4124 0.6155 0.031 Uiso 1 1 calc R U . . .
H6B H 0.2646 0.4685 0.5490 0.031 Uiso 1 1 calc R U . . .
C7 C 0.25235(15) 0.40198(16) 0.4482(3) 0.0227(7) Uani 1 1 d . . . . .
H7 H 0.2121 0.4023 0.4558 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3035(2) 0.6442(2) 0.4608(6) 0.0498(14) Uani 1 1 d . . . . .
H25 H 0.3013 0.6686 0.5212 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2579(2) 0.6168(2) 0.4248(5) 0.0459(14) Uani 1 1 d . . . . .
H24 H 0.2239 0.6236 0.4589 0.055 Uiso 1 1 calc R U . . .
Br1 Br 0.5000 0.5000 -0.02848(4) 0.02942(14) Uani 1 2 d S T P . .
O3 O 0.49188(13) 0.55329(13) 0.3726(2) 0.0306(7) Uani 1 1 d G . . . .
H3A H 0.4812 0.5437 0.4382 0.046 Uiso 1 1 d DG U . . .
H3B H 0.4937 0.5884 0.3755 0.046 Uiso 1 1 d DG U . . .
C26 C 0.3523(2) 0.6354(2) 0.4078(5) 0.0464(14) Uani 1 1 d . . . . .
H26 H 0.3834 0.6554 0.4295 0.056 Uiso 1 1 calc R U . . .
O4 O 0.4279(2) 0.6533(2) -0.0042(4) 0.0629(12) Uani 1 1 d . . . . .
C28 C 0.4577(4) 0.7018(3) -0.0127(10) 0.089(3) Uani 1 1 d . . . . .
H28A H 0.4683 0.7082 -0.0905 0.107 Uiso 1 1 calc R U . . .
H28B H 0.4910 0.6993 0.0323 0.107 Uiso 1 1 calc R U . . .
C31 C 0.3740(4) 0.6675(4) 0.0291(10) 0.086(3) Uani 1 1 d . . . . .
H31A H 0.3481 0.6572 -0.0297 0.103 Uiso 1 1 calc R U . . .
H31B H 0.3643 0.6473 0.0968 0.103 Uiso 1 1 calc R U . . .
C29 C 0.4234(6) 0.7471(4) 0.0275(15) 0.131(5) Uani 1 1 d . . . . .
H29A H 0.4387 0.7629 0.0957 0.157 Uiso 1 1 calc R U . . .
H29B H 0.4206 0.7758 -0.0292 0.157 Uiso 1 1 calc R U . . .
Br2 Br 0.50510(2) 0.32042(2) 0.33646(7) 0.05548(18) Uani 1 1 d . . . . .
C32 C 0.4097(3) 0.5554(3) 0.6474(6) 0.0594(18) Uani 1 1 d . . . . .
H32A H 0.4016 0.5295 0.7075 0.071 Uiso 1 1 calc R U . A 1
H32B H 0.3786 0.5559 0.5959 0.071 Uiso 1 1 calc R U . A 1
C33 C 0.4185(14) 0.6133(7) 0.697(3) 0.069(6) Uani 0.5 1 d . . P B 1
H33A H 0.4049 0.6162 0.7734 0.083 Uiso 0.5 1 calc R U P B 1
H33B H 0.4021 0.6419 0.6504 0.083 Uiso 0.5 1 calc R U P B 1
C35 C 0.5033(5) 0.5610(6) 0.6590(10) 0.043(3) Uani 0.5 1 d . . P B 1
H35B H 0.5099 0.5380 0.7244 0.052 Uiso 0.5 1 calc R U P B 1
H35A H 0.5372 0.5643 0.6160 0.052 Uiso 0.5 1 calc R U P B 1
C33A C 0.4154(14) 0.5954(7) 0.727(3) 0.069(6) Uani 0.5 1 d . . P B 2
H33D H 0.4034 0.5806 0.7986 0.083 Uiso 0.5 1 calc R U P B 2
H33C H 0.3909 0.6257 0.7077 0.083 Uiso 0.5 1 calc R U P B 2
C34A C 0.4694(6) 0.6164(6) 0.7391(11) 0.048(2) Uani 0.5 1 d . . P B 2
H34A H 0.4868 0.6031 0.8074 0.057 Uiso 0.5 1 calc R U P B 2
H34B H 0.4699 0.6564 0.7382 0.057 Uiso 0.5 1 calc R U P B 2
C35A C 0.4947(5) 0.5931(8) 0.6385(11) 0.051(3) Uani 0.5 1 d . . P B 2
H35C H 0.5060 0.6225 0.5882 0.062 Uiso 0.5 1 calc R U P B 2
H35D H 0.5272 0.5721 0.6592 0.062 Uiso 0.5 1 calc R U P B 2
C34 C 0.4830(6) 0.6136(6) 0.6908(14) 0.048(2) Uani 0.5 1 d . . P B 1
H34C H 0.4951 0.6410 0.6366 0.057 Uiso 0.5 1 calc R U P B 1
H34D H 0.4979 0.6236 0.7639 0.057 Uiso 0.5 1 calc R U P B 1
O5A O 0.4572(10) 0.5590(5) 0.5843(17) 0.053(4) Uani 0.5 1 d . . P B 2
O5 O 0.4583(8) 0.5385(5) 0.5891(16) 0.041(3) Uani 0.5 1 d . . P B 1
C30 C 0.3703(7) 0.7234(6) 0.049(2) 0.214(12) Uani 1 1 d . . . . .
H30A H 0.3596 0.7300 0.1269 0.257 Uiso 1 1 calc R U . . .
H30B H 0.3427 0.7399 0.0004 0.257 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 O2 2.348(3) . ?
Dy1 O2 2.348(3) 6_554 ?
Dy1 O1 2.210(2) 6_554 ?
Dy1 O1 2.210(2) . ?
Dy1 Br1 2.8859(6) . ?
Dy1 O3 2.379(3) . ?
Dy1 O3 2.379(3) 6_554 ?
P1 C1 1.844(4) . ?
P1 C11 1.854(4) . ?
P1 O1 1.516(3) . ?
P1 C21 1.816(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C5 1.534(5) . ?
C9 C1 1.548(5) . ?
O2 H2A 0.8697 . ?
O2 H2B 0.8700 . ?
C5 H5 1.0000 . ?
C5 C4 1.533(6) . ?
C5 C6 1.533(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.526(5) . ?
C1 C2 1.545(5) . ?
C1 C8 1.551(5) . ?
C11 C19 1.558(5) . ?
C11 C12 1.556(5) . ?
C11 C18 1.550(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C15 1.532(5) . ?
C15 H15 1.0000 . ?
C15 C14 1.534(6) . ?
C15 C16 1.533(6) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C2 C3 1.550(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C3 1.527(6) . ?
C10 C7 1.531(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.541(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.529(6) . ?
C13 C20 1.531(6) . ?
C13 C12 1.537(5) . ?
C22 C21 1.515(5) . ?
C22 C23 1.392(6) . ?
C22 C27 1.403(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 H3 1.0000 . ?
C17 H17 1.0000 . ?
C17 C16 1.536(6) . ?
C17 C20 1.525(6) . ?
C17 C18 1.538(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.391(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C26 1.377(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.515(6) . ?
C7 H7 1.0000 . ?
C25 H25 0.9500 . ?
C25 C24 1.387(8) . ?
C25 C26 1.384(8) . ?
C24 H24 0.9500 . ?
O3 H3A 0.8697 . ?
O3 H3B 0.8701 . ?
C26 H26 0.9500 . ?
O4 C28 1.411(9) . ?
O4 C31 1.436(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.487(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.407(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.461(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.56(2) . ?
C32 C33A 1.38(3) . ?
C32 O5A 1.40(2) . ?
C32 O5 1.46(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.60(4) . ?
C35 H35B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 C34 1.45(2) . ?
C35 O5 1.50(2) . ?
C33A H33D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A C34A 1.44(4) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.486(18) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A O5A 1.41(2) . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 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
O2 Dy1 O2 148.52(18) 6_554 . ?
O2 Dy1 Br1 74.26(9) . . ?
O2 Dy1 Br1 74.26(9) 6_554 . ?
O2 Dy1 O3 139.54(12) 6_554 6_554 ?
O2 Dy1 O3 71.86(12) . 6_554 ?
O2 Dy1 O3 139.54(12) . . ?
O2 Dy1 O3 71.86(12) 6_554 . ?
O1 Dy1 O2 92.75(11) 6_554 6_554 ?
O1 Dy1 O2 88.13(11) . 6_554 ?
O1 Dy1 O2 92.76(11) . . ?
O1 Dy1 O2 88.13(11) 6_554 . ?
O1 Dy1 O1 176.74(15) . 6_554 ?
O1 Dy1 Br1 91.63(8) 6_554 . ?
O1 Dy1 Br1 91.63(8) . . ?
O1 Dy1 O3 86.59(11) . 6_554 ?
O1 Dy1 O3 86.59(11) 6_554 . ?
O1 Dy1 O3 90.71(11) 6_554 6_554 ?
O1 Dy1 O3 90.71(11) . . ?
O3 Dy1 Br1 145.93(8) . . ?
O3 Dy1 Br1 145.93(8) 6_554 . ?
O3 Dy1 O3 68.14(17) . 6_554 ?
C1 P1 C11 113.90(16) . . ?
O1 P1 C1 108.99(16) . . ?
O1 P1 C11 108.61(16) . . ?
O1 P1 C21 109.87(16) . . ?
C21 P1 C1 109.78(17) . . ?
C21 P1 C11 105.60(17) . . ?
H9A C9 H9B 108.2 . . ?
C5 C9 H9A 109.7 . . ?
C5 C9 H9B 109.7 . . ?
C5 C9 C1 109.7(3) . . ?
C1 C9 H9A 109.7 . . ?
C1 C9 H9B 109.7 . . ?
Dy1 O2 H2A 127.1 . . ?
Dy1 O2 H2B 128.3 . . ?
H2A O2 H2B 104.5 . . ?
C9 C5 H5 109.3 . . ?
C4 C5 C9 110.3(3) . . ?
C4 C5 H5 109.3 . . ?
C6 C5 C9 109.1(3) . . ?
C6 C5 H5 109.3 . . ?
C6 C5 C4 109.4(4) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 C5 109.4(3) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C9 C1 P1 108.0(2) . . ?
C9 C1 C8 108.8(3) . . ?
C2 C1 P1 110.5(2) . . ?
C2 C1 C9 107.9(3) . . ?
C2 C1 C8 109.9(3) . . ?
C8 C1 P1 111.6(2) . . ?
C19 C11 P1 108.9(2) . . ?
C12 C11 P1 108.6(2) . . ?
C12 C11 C19 108.2(3) . . ?
C18 C11 P1 113.5(2) . . ?
C18 C11 C19 109.4(3) . . ?
C18 C11 C12 108.2(3) . . ?
C11 C19 H19A 109.7 . . ?
C11 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C15 C19 C11 109.9(3) . . ?
C15 C19 H19A 109.7 . . ?
C15 C19 H19B 109.7 . . ?
C19 C15 H15 109.3 . . ?
C19 C15 C14 109.4(3) . . ?
C19 C15 C16 109.6(3) . . ?
C14 C15 H15 109.3 . . ?
C16 C15 H15 109.3 . . ?
C16 C15 C14 109.8(3) . . ?
P1 O1 Dy1 173.68(19) . . ?
C1 C2 H2C 109.7 . . ?
C1 C2 H2D 109.7 . . ?
C1 C2 C3 109.7(3) . . ?
H2C C2 H2D 108.2 . . ?
C3 C2 H2C 109.7 . . ?
C3 C2 H2D 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C3 C10 H10A 109.7 . . ?
C3 C10 H10B 109.7 . . ?
C3 C10 C7 109.8(3) . . ?
C7 C10 H10A 109.7 . . ?
C7 C10 H10B 109.7 . . ?
C1 C8 H8A 109.8 . . ?
C1 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C7 C8 C1 109.3(3) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C14 C13 H13 109.0 . . ?
C14 C13 C20 110.1(4) . . ?
C14 C13 C12 109.9(3) . . ?
C20 C13 H13 109.0 . . ?
C20 C13 C12 109.8(3) . . ?
C12 C13 H13 109.0 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 C27 118.4(4) . . ?
C27 C22 C21 120.6(4) . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C13 C14 C15 109.0(3) . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C4 C3 C2 109.2(3) . . ?
C4 C3 C10 109.9(3) . . ?
C4 C3 H3 109.5 . . ?
C2 C3 H3 109.5 . . ?
C10 C3 C2 109.2(3) . . ?
C10 C3 H3 109.5 . . ?
C16 C17 H17 109.5 . . ?
C16 C17 C18 109.4(3) . . ?
C20 C17 H17 109.5 . . ?
C20 C17 C16 109.2(3) . . ?
C20 C17 C18 109.9(3) . . ?
C18 C17 H17 109.5 . . ?
C15 C16 C17 109.8(3) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
P1 C21 H21A 107.3 . . ?
P1 C21 H21B 107.3 . . ?
C22 C21 P1 120.2(3) . . ?
C22 C21 H21A 107.3 . . ?
C22 C21 H21B 107.3 . . ?
H21A C21 H21B 106.9 . . ?
C13 C20 H20A 109.8 . . ?
C13 C20 H20B 109.8 . . ?
C17 C20 C13 109.4(3) . . ?
C17 C20 H20A 109.8 . . ?
C17 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 C11 109.6(3) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C11 C18 H18A 109.7 . . ?
C11 C18 H18B 109.7 . . ?
C17 C18 C11 109.9(3) . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.6(3) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C10 C7 C8 108.8(3) . . ?
C10 C7 H7 109.3 . . ?
C8 C7 H7 109.3 . . ?
C6 C7 C10 110.9(3) . . ?
C6 C7 C8 109.3(3) . . ?
C6 C7 H7 109.3 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C26 C25 C24 119.2(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
Dy1 O3 H3A 129.1 . . ?
Dy1 O3 H3B 125.6 . . ?
H3A O3 H3B 104.5 . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 O4 C31 107.4(7) . . ?
O4 C28 H28A 110.0 . . ?
O4 C28 H28B 110.0 . . ?
O4 C28 C29 108.5(8) . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
O4 C31 H31A 109.6 . . ?
O4 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C30 C31 O4 110.5(9) . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 C28 105.7(10) . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C33A C32 O5A 104.4(17) . . ?
O5 C32 H32A 109.8 . . ?
O5 C32 H32B 109.8 . . ?
O5 C32 C33 109.5(15) . . ?
C32 C33 H33A 112.3 . . ?
C32 C33 H33B 112.3 . . ?
C32 C33 C34 97.3(17) . . ?
H33A C33 H33B 109.9 . . ?
C34 C33 H33A 112.3 . . ?
C34 C33 H33B 112.3 . . ?
H35B C35 H35A 109.1 . . ?
C34 C35 H35B 111.1 . . ?
C34 C35 H35A 111.1 . . ?
C34 C35 O5 103.1(12) . . ?
O5 C35 H35B 111.1 . . ?
O5 C35 H35A 111.1 . . ?
C32 C33A H33D 108.5 . . ?
C32 C33A H33C 108.5 . . ?
C32 C33A C34A 115(3) . . ?
H33D C33A H33C 107.5 . . ?
C34A C33A H33D 108.5 . . ?
C34A C33A H33C 108.5 . . ?
C33A C34A H34A 111.9 . . ?
C33A C34A H34B 111.9 . . ?
C33A C34A C35A 99.5(16) . . ?
H34A C34A H34B 109.6 . . ?
C35A C34A H34A 111.9 . . ?
C35A C34A H34B 111.9 . . ?
C34A C35A H35C 109.8 . . ?
C34A C35A H35D 109.8 . . ?
H35C C35A H35D 108.2 . . ?
O5A C35A C34A 109.5(13) . . ?
O5A C35A H35C 109.8 . . ?
O5A C35A H35D 109.8 . . ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34D 109.5 . . ?
C35 C34 C33 110.7(12) . . ?
C35 C34 H34C 109.5 . . ?
C35 C34 H34D 109.5 . . ?
H34C C34 H34D 108.1 . . ?
C32 O5A C35A 109.5(14) . . ?
C32 O5 C35 103.4(13) . . ?
C31 C30 C29 107.6(11) . . ?
C31 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 178.6(2) . . . . ?
P1 C1 C8 C7 -178.2(2) . . . . ?
P1 C11 C19 C15 -177.2(3) . . . . ?
P1 C11 C12 C13 176.9(3) . . . . ?
P1 C11 C18 C17 179.9(3) . . . . ?
C9 C5 C4 C3 -59.7(4) . . . . ?
C9 C5 C6 C7 61.3(4) . . . . ?
C9 C1 C2 C3 60.7(4) . . . . ?
C9 C1 C8 C7 -59.2(4) . . . . ?
C5 C9 C1 P1 -179.5(3) . . . . ?
C5 C9 C1 C2 -60.0(4) . . . . ?
C5 C9 C1 C8 59.3(4) . . . . ?
C5 C4 C3 C2 59.7(4) . . . . ?
C5 C4 C3 C10 -60.0(4) . . . . ?
C5 C6 C7 C10 58.4(4) . . . . ?
C5 C6 C7 C8 -61.6(4) . . . . ?
C4 C5 C6 C7 -59.5(4) . . . . ?
C1 P1 C11 C19 -83.1(3) . . . . ?
C1 P1 C11 C12 159.3(2) . . . . ?
C1 P1 C11 C18 39.0(3) . . . . ?
C1 P1 C21 C22 51.8(3) . . . . ?
C1 C9 C5 C4 60.1(4) . . . . ?
C1 C9 C5 C6 -60.1(4) . . . . ?
C1 C2 C3 C4 -61.3(4) . . . . ?
C1 C2 C3 C10 58.9(4) . . . . ?
C1 C8 C7 C10 -60.6(4) . . . . ?
C1 C8 C7 C6 60.7(4) . . . . ?
C11 P1 C1 C9 164.9(2) . . . . ?
C11 P1 C1 C2 47.1(3) . . . . ?
C11 P1 C1 C8 -75.6(3) . . . . ?
C11 P1 C21 C22 175.0(3) . . . . ?
C11 C19 C15 C14 61.0(4) . . . . ?
C11 C19 C15 C16 -59.5(4) . . . . ?
C19 C11 C12 C13 58.8(4) . . . . ?
C19 C11 C18 C17 -58.3(4) . . . . ?
C19 C15 C14 C13 -61.2(4) . . . . ?
C19 C15 C16 C17 60.7(4) . . . . ?
O1 P1 C1 C9 43.5(3) . . . . ?
O1 P1 C1 C2 -74.4(3) . . . . ?
O1 P1 C1 C8 163.0(2) . . . . ?
O1 P1 C11 C19 38.6(3) . . . . ?
O1 P1 C11 C12 -79.1(3) . . . . ?
O1 P1 C11 C18 160.6(2) . . . . ?
O1 P1 C21 C22 -68.0(3) . . . . ?
C2 C1 C8 C7 58.8(4) . . . . ?
C8 C1 C2 C3 -57.8(4) . . . . ?
C22 C23 C24 C25 -0.4(9) . . . . ?
C22 C27 C26 C25 2.0(9) . . . . ?
C14 C15 C16 C17 -59.5(4) . . . . ?
C14 C13 C20 C17 60.7(4) . . . . ?
C14 C13 C12 C11 -60.6(4) . . . . ?
C3 C10 C7 C8 62.4(4) . . . . ?
C3 C10 C7 C6 -57.9(4) . . . . ?
C16 C15 C14 C13 59.2(4) . . . . ?
C16 C17 C20 C13 -59.9(4) . . . . ?
C16 C17 C18 C11 59.6(4) . . . . ?
C21 P1 C1 C9 -76.9(3) . . . . ?
C21 P1 C1 C2 165.2(2) . . . . ?
C21 P1 C1 C8 42.6(3) . . . . ?
C21 P1 C11 C19 156.4(3) . . . . ?
C21 P1 C11 C12 38.8(3) . . . . ?
C21 P1 C11 C18 -81.6(3) . . . . ?
C21 C22 C23 C24 -177.6(5) . . . . ?
C21 C22 C27 C26 176.8(5) . . . . ?
C20 C13 C14 C15 -59.9(4) . . . . ?
C20 C13 C12 C11 60.6(4) . . . . ?
C20 C17 C16 C15 59.7(4) . . . . ?
C20 C17 C18 C11 -60.3(4) . . . . ?
C23 C22 C21 P1 -115.0(4) . . . . ?
C23 C22 C27 C26 0.0(7) . . . . ?
C12 C11 C19 C15 -59.4(4) . . . . ?
C12 C11 C18 C17 59.4(4) . . . . ?
C12 C13 C14 C15 61.1(4) . . . . ?
C12 C13 C20 C17 -60.4(5) . . . . ?
C27 C22 C21 P1 68.4(5) . . . . ?
C27 C22 C23 C24 -0.8(7) . . . . ?
C18 C11 C19 C15 58.3(4) . . . . ?
C18 C11 C12 C13 -59.6(4) . . . . ?
C18 C17 C16 C15 -60.6(4) . . . . ?
C18 C17 C20 C13 60.1(4) . . . . ?
C6 C5 C4 C3 60.4(4) . . . . ?
C7 C10 C3 C4 58.3(4) . . . . ?
C7 C10 C3 C2 -61.4(4) . . . . ?
C24 C25 C26 C27 -3.2(11) . . . . ?
C26 C25 C24 C23 2.4(11) . . . . ?
O4 C28 C29 C30 -5.5(18) . . . . ?
O4 C31 C30 C29 1(2) . . . . ?
C28 O4 C31 C30 -4.1(16) . . . . ?
C28 C29 C30 C31 3(2) . . . . ?
C31 O4 C28 C29 5.9(12) . . . . ?
C32 C33 C34 C35 -7(2) . . . . ?
C32 C33A C34A C35A 12(2) . . . . ?
C33 C32 C33A C34A -72(7) . . . . ?
C33 C32 O5A C35A 29.1(18) . . . . ?
C33 C32 O5 C35 37.0(17) . . . . ?
C33A C32 C33 C34 97(7) . . . . ?
C33A C32 O5A C35A 11.3(19) . . . . ?
C33A C32 O5 C35 15.2(18) . . . . ?
C33A C34A C35A O5A -4.6(19) . . . . ?
C34A C35A O5A C32 -4(2) . . . . ?
C34 C35 O5 C32 -40.0(14) . . . . ?
O5A C32 C33 C34 -29.3(18) . . . . ?
O5A C32 C33A C34A -15(2) . . . . ?
O5A C32 O5 C35 70(4) . . . . ?
O5 C32 C33 C34 -18(2) . . . . ?
O5 C32 C33A C34A 2(2) . . . . ?
O5 C32 O5A C35A -120(5) . . . . ?
O5 C35 C34 C33 29(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
