# 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_aj0427
_database_code_depnum_ccdc_archive 'CCDC 2313286'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H39 Dy N5 O5 P, 2[CH3OH]'
_chemical_formula_sum            'C48 H39 Dy N5 O5 P'
_chemical_formula_weight         959.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H20N4O6Dy1P1
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'
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'
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      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                   13.1458(6)
_cell_length_b                   22.4579(9)
_cell_length_c                   15.9855(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.613(4)
_cell_angle_gamma                90
_cell_volume                     4545.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18971
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      28.4230
_cell_measurement_theta_min      2.8730
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.625
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49949
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.960
_diffrn_reflns_theta_min         2.424
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   0.50    4.54    --    7.10 -82.00  31.00   50
  2  ω    -38.00 -13.00   0.50    4.54    --   -7.50 -82.00  31.00   50
  3  ω     61.00  96.00   0.50    4.54    --    7.10  77.00   0.00   70
  4  ω     51.00  96.00   0.50    4.54    --    7.10  77.00 -60.00   90
  5  ω     -4.00  35.00   0.50    4.54    --   -7.50 -82.00  90.00   78
  6  ω    -63.00  -9.00   0.50    4.54    --   -7.50 -77.00 -30.00  108
  7  ω    -39.00 -11.00   0.50    4.54    --   -7.50 -82.00 -60.00   56
  8  ω      8.00  33.00   0.50    4.54    --   -7.50 -82.00 -60.00   50
  9  ω    -52.00  34.00   0.50    4.54    --   -7.50 -82.00-180.00  172
 10  ω    -48.00 -14.00   0.50    4.54    --   -7.50 -82.00  90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0339483000
_diffrn_orient_matrix_UB_12      0.0017372000
_diffrn_orient_matrix_UB_13      0.0277062000
_diffrn_orient_matrix_UB_21      0.0204514000
_diffrn_orient_matrix_UB_22      -0.0273752000
_diffrn_orient_matrix_UB_23      0.0195241000
_diffrn_orient_matrix_UB_31      0.0396370000
_diffrn_orient_matrix_UB_32      0.0156035000
_diffrn_orient_matrix_UB_33      0.0312376000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8673
_reflns_number_total             10709
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10709
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.1058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C49 \\sim C18-C23
 with sigma of 0.02
 C20-C51 \\sim C20-C22
 with sigma of 0.02
 C49-C50 \\sim C23-C21
 with sigma of 0.02
 C51-C50 \\sim C22-C21
 with sigma of 0.02
 C49-C51 \\sim C23-C22
 with sigma of 0.04
 C18-C50 \\sim C18-C21
 with sigma of 0.04
 C20-C50 \\sim C20-C21
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C49, C50, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C23)=Sof(H23)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(H20a)=1-FVAR(1)
 Sof(H20)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C23(H23), C21(H21), C22(H22), C20(H20), C20(H20a),
 C19(H19), C17(H17), C16(H16), C15(H15), C14(H14), C13(H13), C36(H36), C35(H35),
  C34(H34), C33(H33), C32(H32), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C42(H42), C41(H41), C40(H40), C39(H39), C38(H38), C49(H49), C50(H50),
  C51(H51), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
5.b Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c)
;
_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 0.60727(2) 0.28314(2) 0.33894(2) 0.02223(5) Uani 1 1 d . . . . .
P1 P 0.55809(5) 0.15472(3) 0.47204(4) 0.02173(13) Uani 1 1 d . . . . .
O3 O 0.58980(13) 0.34405(8) 0.44996(11) 0.0333(4) Uani 1 1 d . . . . .
O1 O 0.78334(12) 0.25969(7) 0.38609(10) 0.0267(4) Uani 1 1 d . . . . .
O2 O 0.58109(14) 0.21163(7) 0.43221(11) 0.0266(4) Uani 1 1 d . . . . .
O5 O 0.67707(19) 0.37919(9) 0.31417(12) 0.0572(6) Uani 1 1 d . . . . .
O4 O 0.60281(13) 0.32588(7) 0.20078(10) 0.0294(4) Uani 1 1 d . . . . .
N5 N 0.40731(16) 0.34977(10) 0.39799(14) 0.0350(5) Uani 1 1 d . . . . .
N4 N 0.42331(16) 0.30999(9) 0.33601(14) 0.0309(5) Uani 1 1 d . . . . .
N3 N 0.46429(17) 0.22856(9) 0.23260(13) 0.0284(5) Uani 1 1 d . . . . .
N2 N 0.66553(17) 0.19870(9) 0.26338(13) 0.0281(5) Uani 1 1 d . . . . .
N1 N 0.77173(16) 0.18440(9) 0.28517(13) 0.0285(5) Uani 1 1 d . . . . .
C9 C 0.4992(2) 0.36305(11) 0.45328(17) 0.0311(6) Uani 1 1 d . . . . .
C8 C 0.3405(2) 0.28839(11) 0.28117(18) 0.0353(6) Uani 1 1 d . . . . .
C7 C 0.3622(2) 0.24362(12) 0.22052(17) 0.0341(6) Uani 1 1 d . . . . .
C6 C 0.2819(2) 0.21749(12) 0.1547(2) 0.0434(8) Uani 1 1 d . . . . .
H6 H 0.210217 0.228514 0.147180 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3082(2) 0.17584(13) 0.10145(18) 0.0470(8) Uani 1 1 d . . . . .
H5 H 0.255010 0.158024 0.056071 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4124(2) 0.16009(12) 0.11430(17) 0.0416(7) Uani 1 1 d . . . . .
H4 H 0.431612 0.131230 0.077837 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4898(2) 0.18664(11) 0.18106(15) 0.0321(6) Uani 1 1 d . . . . .
C2 C 0.6022(2) 0.17113(11) 0.19899(15) 0.0313(6) Uani 1 1 d . . . . .
C1 C 0.8240(2) 0.21873(10) 0.34941(15) 0.0245(5) Uani 1 1 d . . . . .
C10 C 0.2296(2) 0.30588(16) 0.2775(2) 0.0550(8) Uani 1 1 d . . . . .
H10A H 0.230371 0.336351 0.321528 0.082 Uiso 1 1 calc R U . . .
H10B H 0.190681 0.270898 0.288692 0.082 Uiso 1 1 calc R U . . .
H10C H 0.195034 0.321861 0.219768 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6380(3) 0.12499(13) 0.14540(18) 0.0471(8) Uani 1 1 d . . . . .
H11A H 0.715201 0.125879 0.158193 0.071 Uiso 1 1 calc R U . . .
H11B H 0.606958 0.133384 0.083625 0.071 Uiso 1 1 calc R U . . .
H11C H 0.615248 0.085528 0.159344 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4959(2) 0.40326(11) 0.52629(18) 0.0366(6) Uani 1 1 d D . . . .
C23 C 0.3967(10) 0.4123(7) 0.5427(11) 0.037(3) Uani 0.44(3) 1 d D . P A 2
H23 H 0.335918 0.391144 0.510921 0.044 Uiso 0.44(3) 1 calc R U P A 2
C21 C 0.3904(11) 0.4530(9) 0.6066(13) 0.052(4) Uani 0.44(3) 1 d D . P A 2
H21 H 0.326914 0.457520 0.623463 0.063 Uiso 0.44(3) 1 calc R U P A 2
C22 C 0.4781(9) 0.4865(7) 0.6448(12) 0.041(3) Uani 0.44(3) 1 d D . P A 2
H22 H 0.471261 0.516426 0.684936 0.049 Uiso 0.44(3) 1 calc R U P A 2
C20 C 0.5756(3) 0.47939(14) 0.6286(2) 0.0505(8) Uani 1 1 d D . . . .
H20 H 0.627516 0.509707 0.645062 0.061 Uiso 0.56(3) 1 calc R U P A 1
H20A H 0.636333 0.500189 0.661055 0.061 Uiso 0.44(3) 1 calc R U P A 2
C19 C 0.5800(2) 0.44036(13) 0.56251(18) 0.0418(7) Uani 1 1 d . . . . .
H19 H 0.641344 0.439112 0.541958 0.050 Uiso 1 1 calc R U . . .
C12 C 0.9400(2) 0.20891(11) 0.38075(16) 0.0285(6) Uani 1 1 d . . . . .
C17 C 0.9992(2) 0.24114(13) 0.45065(18) 0.0388(7) Uani 1 1 d . . . . .
H17 H 0.964804 0.268973 0.478570 0.047 Uiso 1 1 calc R U . . .
C16 C 1.1081(2) 0.23371(15) 0.4810(2) 0.0496(8) Uani 1 1 d . . . . .
H16 H 1.147138 0.255906 0.529734 0.059 Uiso 1 1 calc R U . . .
C15 C 1.1589(2) 0.19426(15) 0.4405(2) 0.0474(8) Uani 1 1 d . . . . .
H15 H 1.233405 0.189630 0.460004 0.057 Uiso 1 1 calc R U . . .
C14 C 1.1006(2) 0.16141(14) 0.3712(2) 0.0484(8) Uani 1 1 d . . . . .
H14 H 1.135605 0.133708 0.343579 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9923(2) 0.16800(12) 0.34111(18) 0.0392(7) Uani 1 1 d . . . . .
H13 H 0.953531 0.144738 0.293548 0.047 Uiso 1 1 calc R U . . .
C31 C 0.47739(18) 0.16862(11) 0.54459(15) 0.0261(5) Uani 1 1 d . . . . .
C36 C 0.4328(2) 0.12261(12) 0.57995(17) 0.0357(6) Uani 1 1 d . . . . .
H36 H 0.439453 0.082760 0.562160 0.043 Uiso 1 1 calc R U . . .
C35 C 0.3786(2) 0.13447(16) 0.6413(2) 0.0514(8) Uani 1 1 d . . . . .
H35 H 0.348826 0.102776 0.666257 0.062 Uiso 1 1 calc R U . . .
C34 C 0.3679(2) 0.19217(17) 0.6659(2) 0.0524(8) Uani 1 1 d . . . . .
H34 H 0.330916 0.200228 0.708225 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4101(2) 0.23835(15) 0.6300(2) 0.0476(8) Uani 1 1 d . . . . .
H33 H 0.401085 0.278205 0.646576 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4660(2) 0.22680(12) 0.56958(18) 0.0341(6) Uani 1 1 d . . . . .
H32 H 0.496347 0.258622 0.545399 0.041 Uiso 1 1 calc R U . . .
C43 C 0.67884(18) 0.12266(10) 0.53626(14) 0.0228(5) Uani 1 1 d . . . . .
C44 C 0.6833(2) 0.06976(12) 0.58235(16) 0.0335(6) Uani 1 1 d . . . . .
H44 H 0.621231 0.046712 0.576652 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7786(2) 0.05080(13) 0.63653(19) 0.0431(7) Uani 1 1 d . . . . .
H45 H 0.781849 0.014622 0.667950 0.052 Uiso 1 1 calc R U . . .
C46 C 0.8688(2) 0.08427(14) 0.64506(17) 0.0396(7) Uani 1 1 d . . . . .
H46 H 0.933507 0.071527 0.683589 0.048 Uiso 1 1 calc R U . . .
C47 C 0.86590(19) 0.13583(12) 0.59833(15) 0.0296(6) Uani 1 1 d . . . . .
H47 H 0.928693 0.158102 0.603340 0.036 Uiso 1 1 calc R U . . .
C48 C 0.77092(18) 0.15528(11) 0.54377(14) 0.0239(5) Uani 1 1 d . . . . .
H48 H 0.768699 0.190967 0.511433 0.029 Uiso 1 1 calc R U . . .
C37 C 0.49087(19) 0.10248(10) 0.39122(14) 0.0239(5) Uani 1 1 d . . . . .
C42 C 0.5459(2) 0.05808(11) 0.36122(17) 0.0339(6) Uani 1 1 d . . . . .
H42 H 0.618347 0.051312 0.389289 0.041 Uiso 1 1 calc R U . . .
C41 C 0.4949(2) 0.02377(12) 0.29042(18) 0.0400(7) Uani 1 1 d . . . . .
H41 H 0.532462 -0.006560 0.269921 0.048 Uiso 1 1 calc R U . . .
C40 C 0.3892(2) 0.03355(13) 0.24938(17) 0.0409(7) Uani 1 1 d . . . . .
H40 H 0.354475 0.009798 0.200916 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3340(2) 0.07752(12) 0.27846(17) 0.0375(6) Uani 1 1 d . . . . .
H39 H 0.261597 0.084173 0.250061 0.045 Uiso 1 1 calc R U . . .
C38 C 0.3845(2) 0.11191(12) 0.34909(16) 0.0308(6) Uani 1 1 d . . . . .
H38 H 0.346531 0.142235 0.369141 0.037 Uiso 1 1 calc R U . . .
C49 C 0.4176(12) 0.3990(6) 0.5701(11) 0.051(3) Uani 0.56(3) 1 d D . P A 1
H49 H 0.362918 0.370381 0.551807 0.061 Uiso 0.56(3) 1 calc R U P A 1
C50 C 0.4183(14) 0.4358(6) 0.6397(13) 0.064(3) Uani 0.56(3) 1 d D . P A 1
H50 H 0.361976 0.433465 0.666436 0.077 Uiso 0.56(3) 1 calc R U P A 1
C51 C 0.4980(12) 0.4751(6) 0.6705(11) 0.054(3) Uani 0.56(3) 1 d D . P A 1
H51 H 0.499749 0.499024 0.719892 0.065 Uiso 0.56(3) 1 calc R U P A 1
C24 C 0.64383(19) 0.37395(11) 0.23278(15) 0.0259(5) Uani 1 1 d . . . . .
C25 C 0.65131(18) 0.42531(10) 0.17655(16) 0.0254(5) Uani 1 1 d . . . . .
C26 C 0.6178(2) 0.41948(12) 0.08685(17) 0.0342(6) Uani 1 1 d . . . . .
H26 H 0.591637 0.382369 0.061444 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6227(2) 0.46782(13) 0.03471(19) 0.0443(7) Uani 1 1 d . . . . .
H27 H 0.601959 0.463591 -0.026681 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6572(2) 0.52184(13) 0.0712(2) 0.0457(8) Uani 1 1 d . . . . .
H28 H 0.657872 0.555210 0.034799 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6908(2) 0.52823(12) 0.15987(19) 0.0397(7) Uani 1 1 d . . . . .
H29 H 0.715318 0.565742 0.184731 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6889(2) 0.47966(11) 0.21279(17) 0.0315(6) Uani 1 1 d . . . . .
H30 H 0.713326 0.483655 0.274101 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 O3 2.3007(16) . ?
Dy1 O1 2.2942(16) . ?
Dy1 O2 2.2796(15) . ?
Dy1 O5 2.4182(18) . ?
Dy1 O4 2.3943(16) . ?
Dy1 N4 2.481(2) . ?
Dy1 N3 2.491(2) . ?
Dy1 N2 2.478(2) . ?
P1 O2 1.4948(16) . ?
P1 C31 1.797(2) . ?
P1 C43 1.793(2) . ?
P1 C37 1.792(2) . ?
O3 C9 1.280(3) . ?
O1 C1 1.282(3) . ?
O5 C24 1.262(3) . ?
O4 C24 1.253(3) . ?
N5 N4 1.391(3) . ?
N5 C9 1.324(3) . ?
N4 C8 1.294(3) . ?
N3 C7 1.347(3) . ?
N3 C3 1.352(3) . ?
N2 N1 1.383(3) . ?
N2 C2 1.294(3) . ?
N1 C1 1.319(3) . ?
C9 C18 1.486(4) . ?
C8 C7 1.477(4) . ?
C8 C10 1.495(4) . ?
C7 C6 1.402(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.371(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.395(4) . ?
C3 C2 1.469(4) . ?
C2 C11 1.499(4) . ?
C1 C12 1.488(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C18 C23 1.412(10) . ?
C18 C19 1.381(4) . ?
C18 C49 1.395(9) . ?
C23 H23 0.9500 . ?
C23 C21 1.389(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(11) . ?
C22 H22 0.9500 . ?
C22 C20 1.384(11) . ?
C20 H20 0.9500 . ?
C20 H20A 0.9500 . ?
C20 C19 1.386(4) . ?
C20 C51 1.366(10) . ?
C19 H19 0.9500 . ?
C12 C17 1.382(4) . ?
C12 C13 1.398(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.373(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(4) . ?
C13 H13 0.9500 . ?
C31 C36 1.381(3) . ?
C31 C32 1.386(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.372(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.373(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(4) . ?
C32 H32 0.9500 . ?
C43 C44 1.391(3) . ?
C43 C48 1.392(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(3) . ?
C48 H48 0.9500 . ?
C37 C42 1.390(3) . ?
C37 C38 1.395(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.384(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.385(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.378(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.381(4) . ?
C38 H38 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.357(10) . ?
C51 H51 0.9500 . ?
C24 C25 1.482(3) . ?
C25 C26 1.388(3) . ?
C25 C30 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C30 H30 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
O3 Dy1 O5 73.56(7) . . ?
O3 Dy1 O4 119.37(6) . . ?
O3 Dy1 N4 64.58(6) . . ?
O3 Dy1 N3 127.25(7) . . ?
O3 Dy1 N2 159.92(6) . . ?
O1 Dy1 O3 100.62(6) . . ?
O1 Dy1 O5 82.23(7) . . ?
O1 Dy1 O4 99.62(6) . . ?
O1 Dy1 N4 162.59(6) . . ?
O1 Dy1 N3 128.35(6) . . ?
O1 Dy1 N2 64.38(6) . . ?
O2 Dy1 O3 81.39(6) . . ?
O2 Dy1 O1 86.56(6) . . ?
O2 Dy1 O5 150.02(6) . . ?
O2 Dy1 O4 156.23(6) . . ?
O2 Dy1 N4 82.27(6) . . ?
O2 Dy1 N3 83.15(6) . . ?
O2 Dy1 N2 84.29(6) . . ?
O5 Dy1 N4 101.01(8) . . ?
O5 Dy1 N3 125.25(6) . . ?
O5 Dy1 N2 114.98(7) . . ?
O4 Dy1 O5 53.67(6) . . ?
O4 Dy1 N4 95.93(6) . . ?
O4 Dy1 N3 75.00(6) . . ?
O4 Dy1 N2 77.95(6) . . ?
N4 Dy1 N3 63.51(7) . . ?
N2 Dy1 N4 127.19(7) . . ?
N2 Dy1 N3 64.29(7) . . ?
O2 P1 C31 110.41(11) . . ?
O2 P1 C43 109.74(10) . . ?
O2 P1 C37 111.70(10) . . ?
C43 P1 C31 106.60(11) . . ?
C37 P1 C31 108.47(11) . . ?
C37 P1 C43 109.79(11) . . ?
C9 O3 Dy1 121.16(16) . . ?
C1 O1 Dy1 121.48(15) . . ?
P1 O2 Dy1 164.68(11) . . ?
C24 O5 Dy1 92.53(14) . . ?
C24 O4 Dy1 93.89(14) . . ?
C9 N5 N4 109.5(2) . . ?
N5 N4 Dy1 118.43(14) . . ?
C8 N4 Dy1 124.04(19) . . ?
C8 N4 N5 117.5(2) . . ?
C7 N3 Dy1 120.93(17) . . ?
C7 N3 C3 119.3(2) . . ?
C3 N3 Dy1 119.54(16) . . ?
N1 N2 Dy1 118.58(14) . . ?
C2 N2 Dy1 122.47(18) . . ?
C2 N2 N1 118.6(2) . . ?
C1 N1 N2 109.85(19) . . ?
O3 C9 N5 126.1(2) . . ?
O3 C9 C18 117.4(2) . . ?
N5 C9 C18 116.5(2) . . ?
N4 C8 C7 115.1(2) . . ?
N4 C8 C10 124.2(3) . . ?
C7 C8 C10 120.7(2) . . ?
N3 C7 C8 116.0(2) . . ?
N3 C7 C6 121.5(3) . . ?
C6 C7 C8 122.5(3) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.4 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
N3 C3 C4 120.9(3) . . ?
N3 C3 C2 116.6(2) . . ?
C4 C3 C2 122.4(3) . . ?
N2 C2 C3 116.1(2) . . ?
N2 C2 C11 123.5(3) . . ?
C3 C2 C11 120.4(2) . . ?
O1 C1 N1 125.5(2) . . ?
O1 C1 C12 117.9(2) . . ?
N1 C1 C12 116.6(2) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C18 C9 117.2(5) . . ?
C19 C18 C9 120.4(2) . . ?
C19 C18 C23 120.7(5) . . ?
C19 C18 C49 116.5(6) . . ?
C49 C18 C9 122.3(6) . . ?
C18 C23 H23 121.0 . . ?
C21 C23 C18 118.1(9) . . ?
C21 C23 H23 121.0 . . ?
C23 C21 H21 120.7 . . ?
C22 C21 C23 118.6(10) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 117.9 . . ?
C21 C22 C20 124.1(10) . . ?
C20 C22 H22 117.9 . . ?
C22 C20 H20A 121.7 . . ?
C22 C20 C19 116.5(6) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 H20A 121.7 . . ?
C51 C20 H20 119.4 . . ?
C51 C20 C19 121.3(6) . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C17 C12 C1 119.8(2) . . ?
C17 C12 C13 118.2(3) . . ?
C13 C12 C1 122.0(2) . . ?
C12 C17 H17 119.3 . . ?
C12 C17 C16 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.3(3) . . ?
C14 C15 H15 120.4 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.3(3) . . ?
C13 C14 H14 119.3 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C36 C31 P1 121.53(19) . . ?
C36 C31 C32 119.8(2) . . ?
C32 C31 P1 118.55(19) . . ?
C31 C36 H36 119.9 . . ?
C31 C36 C35 120.1(3) . . ?
C35 C36 H36 119.9 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C44 C43 P1 123.44(18) . . ?
C44 C43 C48 119.5(2) . . ?
C48 C43 P1 116.96(18) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(2) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
C42 C37 P1 121.13(19) . . ?
C42 C37 C38 119.3(2) . . ?
C38 C37 P1 118.96(18) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 119.9(3) . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C40 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C40 C39 H39 120.1 . . ?
C40 C39 C38 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 H38 119.7 . . ?
C18 C49 H49 119.4 . . ?
C50 C49 C18 121.1(9) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.1(9) . . ?
C51 C50 H50 119.4 . . ?
C20 C51 H51 120.9 . . ?
C50 C51 C20 118.3(9) . . ?
C50 C51 H51 120.9 . . ?
O5 C24 C25 119.5(2) . . ?
O4 C24 O5 119.5(2) . . ?
O4 C24 C25 121.0(2) . . ?
C26 C25 C24 119.9(2) . . ?
C30 C25 C24 120.5(2) . . ?
C30 C25 C26 119.6(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 120.1(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?

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 O3 C9 N5 2.0(3) . . . . ?
Dy1 O3 C9 C18 -178.66(16) . . . . ?
Dy1 O1 C1 N1 -3.0(3) . . . . ?
Dy1 O1 C1 C12 176.40(15) . . . . ?
Dy1 O5 C24 O4 -6.1(2) . . . . ?
Dy1 O5 C24 C25 172.32(19) . . . . ?
Dy1 O4 C24 O5 6.1(2) . . . . ?
Dy1 O4 C24 C25 -172.23(19) . . . . ?
Dy1 N4 C8 C7 2.3(3) . . . . ?
Dy1 N4 C8 C10 -178.0(2) . . . . ?
Dy1 N3 C7 C8 -7.4(3) . . . . ?
Dy1 N3 C7 C6 173.30(18) . . . . ?
Dy1 N3 C3 C4 -172.69(18) . . . . ?
Dy1 N3 C3 C2 7.1(3) . . . . ?
Dy1 N2 N1 C1 3.6(2) . . . . ?
Dy1 N2 C2 C3 -8.8(3) . . . . ?
Dy1 N2 C2 C11 172.37(18) . . . . ?
P1 C31 C36 C35 174.5(2) . . . . ?
P1 C31 C32 C33 -175.6(2) . . . . ?
P1 C43 C44 C45 -174.2(2) . . . . ?
P1 C43 C48 C47 174.45(17) . . . . ?
P1 C37 C42 C41 -170.8(2) . . . . ?
P1 C37 C38 C39 171.02(19) . . . . ?
O3 C9 C18 C23 -164.7(10) . . . . ?
O3 C9 C18 C19 29.9(4) . . . . ?
O3 C9 C18 C49 -139.8(10) . . . . ?
O1 C1 C12 C17 3.7(3) . . . . ?
O1 C1 C12 C13 -175.8(2) . . . . ?
O2 P1 C31 C36 170.6(2) . . . . ?
O2 P1 C31 C32 -13.7(2) . . . . ?
O2 P1 C43 C44 179.3(2) . . . . ?
O2 P1 C43 C48 3.6(2) . . . . ?
O2 P1 C37 C42 96.6(2) . . . . ?
O2 P1 C37 C38 -74.1(2) . . . . ?
O5 C24 C25 C26 178.1(2) . . . . ?
O5 C24 C25 C30 -3.6(4) . . . . ?
O4 C24 C25 C26 -3.5(3) . . . . ?
O4 C24 C25 C30 174.7(2) . . . . ?
N5 N4 C8 C7 -176.3(2) . . . . ?
N5 N4 C8 C10 3.3(4) . . . . ?
N5 C9 C18 C23 14.7(10) . . . . ?
N5 C9 C18 C19 -150.7(3) . . . . ?
N5 C9 C18 C49 39.6(10) . . . . ?
N4 N5 C9 O3 1.8(3) . . . . ?
N4 N5 C9 C18 -177.5(2) . . . . ?
N4 C8 C7 N3 3.4(3) . . . . ?
N4 C8 C7 C6 -177.4(2) . . . . ?
N3 C7 C6 C5 -0.2(4) . . . . ?
N3 C3 C2 N2 0.9(3) . . . . ?
N3 C3 C2 C11 179.8(2) . . . . ?
N2 N1 C1 O1 -0.6(3) . . . . ?
N2 N1 C1 C12 179.99(18) . . . . ?
N1 N2 C2 C3 177.79(19) . . . . ?
N1 N2 C2 C11 -1.1(4) . . . . ?
N1 C1 C12 C17 -176.8(2) . . . . ?
N1 C1 C12 C13 3.7(3) . . . . ?
C9 N5 N4 Dy1 -4.5(2) . . . . ?
C9 N5 N4 C8 174.2(2) . . . . ?
C9 C18 C23 C21 -175.5(7) . . . . ?
C9 C18 C19 C20 177.7(3) . . . . ?
C9 C18 C49 C50 177.9(6) . . . . ?
C8 C7 C6 C5 -179.4(2) . . . . ?
C7 N3 C3 C4 1.8(3) . . . . ?
C7 N3 C3 C2 -178.5(2) . . . . ?
C7 C6 C5 C4 0.8(4) . . . . ?
C6 C5 C4 C3 -0.1(4) . . . . ?
C5 C4 C3 N3 -1.2(4) . . . . ?
C5 C4 C3 C2 179.1(2) . . . . ?
C4 C3 C2 N2 -179.3(2) . . . . ?
C4 C3 C2 C11 -0.4(4) . . . . ?
C3 N3 C7 C8 178.2(2) . . . . ?
C3 N3 C7 C6 -1.1(3) . . . . ?
C2 N2 N1 C1 177.2(2) . . . . ?
C1 C12 C17 C16 -179.2(3) . . . . ?
C1 C12 C13 C14 178.5(2) . . . . ?
C10 C8 C7 N3 -176.3(2) . . . . ?
C10 C8 C7 C6 2.9(4) . . . . ?
C18 C23 C21 C22 6.1(14) . . . . ?
C18 C49 C50 C51 -3.4(14) . . . . ?
C23 C18 C19 C20 12.9(11) . . . . ?
C23 C21 C22 C20 -5.1(16) . . . . ?
C21 C22 C20 C19 7.3(14) . . . . ?
C22 C20 C19 C18 -11.0(10) . . . . ?
C19 C18 C23 C21 -10.1(12) . . . . ?
C19 C18 C49 C50 7.8(11) . . . . ?
C19 C20 C51 C50 -7.1(13) . . . . ?
C12 C17 C16 C15 0.9(5) . . . . ?
C17 C12 C13 C14 -1.1(4) . . . . ?
C17 C16 C15 C14 -1.5(5) . . . . ?
C16 C15 C14 C13 0.8(5) . . . . ?
C15 C14 C13 C12 0.5(5) . . . . ?
C13 C12 C17 C16 0.4(4) . . . . ?
C31 P1 O2 Dy1 -137.6(4) . . . . ?
C31 P1 C43 C44 59.8(2) . . . . ?
C31 P1 C43 C48 -115.97(18) . . . . ?
C31 P1 C37 C42 -141.5(2) . . . . ?
C31 P1 C37 C38 47.8(2) . . . . ?
C31 C36 C35 C34 0.9(5) . . . . ?
C36 C31 C32 C33 0.1(4) . . . . ?
C36 C35 C34 C33 0.3(5) . . . . ?
C35 C34 C33 C32 -1.3(5) . . . . ?
C34 C33 C32 C31 1.1(5) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
C43 P1 O2 Dy1 105.2(4) . . . . ?
C43 P1 C31 C36 -70.2(2) . . . . ?
C43 P1 C31 C32 105.5(2) . . . . ?
C43 P1 C37 C42 -25.4(2) . . . . ?
C43 P1 C37 C38 163.96(18) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C44 C43 C48 C47 -1.5(3) . . . . ?
C44 C45 C46 C47 -1.7(4) . . . . ?
C45 C46 C47 C48 1.7(4) . . . . ?
C46 C47 C48 C43 -0.1(3) . . . . ?
C48 C43 C44 C45 1.4(4) . . . . ?
C37 P1 O2 Dy1 -16.8(5) . . . . ?
C37 P1 C31 C36 48.0(2) . . . . ?
C37 P1 C31 C32 -136.4(2) . . . . ?
C37 P1 C43 C44 -57.5(2) . . . . ?
C37 P1 C43 C48 126.74(17) . . . . ?
C37 C42 C41 C40 0.0(4) . . . . ?
C42 C37 C38 C39 0.2(4) . . . . ?
C42 C41 C40 C39 0.2(4) . . . . ?
C41 C40 C39 C38 -0.2(4) . . . . ?
C40 C39 C38 C37 0.0(4) . . . . ?
C38 C37 C42 C41 -0.2(4) . . . . ?
C49 C18 C19 C20 -12.0(10) . . . . ?
C49 C50 C51 C20 2.8(14) . . . . ?
C51 C20 C19 C18 12.0(11) . . . . ?
C24 C25 C26 C27 178.5(2) . . . . ?
C24 C25 C30 C29 -176.9(2) . . . . ?
C25 C26 C27 C28 -2.1(4) . . . . ?
C26 C25 C30 C29 1.4(4) . . . . ?
C26 C27 C28 C29 2.2(5) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C29 C30 C25 -1.2(4) . . . . ?
C30 C25 C26 C27 0.3(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 136 electrons were 
found in a volume of 524Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH3OH] per formula unit 
which account for 144 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 0.000 0.500 0.500 262.5 68.1 '4 CH3OH'
2 0.500 0.000 1.000 262.5 68.1 '4 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.006
_oxdiff_exptl_absorpt_empirical_full_min 0.430
####################################################################### 
# 
# 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_aj0412
_database_code_depnum_ccdc_archive 'CCDC 2313290'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H72 Dy2 N10 O10 P2'
_chemical_formula_sum            'C90 H72 Dy2 N10 O10 P2'
_chemical_formula_weight         1840.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H20N4O6Dy2P2
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'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2273(3)
_cell_length_b                   11.6932(3)
_cell_length_c                   17.9065(5)
_cell_angle_alpha                90.766(2)
_cell_angle_beta                 92.337(2)
_cell_angle_gamma                113.618(3)
_cell_volume                     1959.40(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13379
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.2330
_cell_measurement_theta_min      3.0700
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36772
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.321
_diffrn_reflns_theta_min         2.494
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  32.00   0.50   40.00    --    3.60  57.00 -60.00   50
  2  ω     56.00  93.00   0.50   40.00    --    3.60  57.00 -60.00   74
  3  ω    -27.00  93.00   0.50   40.00    --    3.60  38.00-180.00  240
  4  ω    -92.00  -6.00   0.50   40.00    --   -3.90 -57.00-150.00  172
  5  ω    -14.00  50.00   0.50   40.00    --   -3.90 -19.00-120.00  128
  6  ω    -30.00  -4.00   0.50   40.00    --   -3.90 -82.00 120.00   52
  7  ω    -92.00 -24.00   0.50   40.00    --   -3.90 -19.00-120.00  136
  8  ω    -69.00 -43.00   0.50   40.00    --   -3.90 -19.00-180.00   52
  9  ω    -16.00   9.00   0.50   40.00    --   -3.90 -19.00-180.00   50
 10  ω    -60.00  18.00   0.50   40.00    --   -3.90 -82.00   0.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0090810000
_diffrn_orient_matrix_UB_12      0.0616436000
_diffrn_orient_matrix_UB_13      0.0102159000
_diffrn_orient_matrix_UB_21      0.0067868000
_diffrn_orient_matrix_UB_22      -0.0127975000
_diffrn_orient_matrix_UB_23      0.0382332000
_diffrn_orient_matrix_UB_31      0.0749374000
_diffrn_orient_matrix_UB_32      0.0205899000
_diffrn_orient_matrix_UB_33      -0.0026807000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8086
_reflns_number_total             9264
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.083
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.096
_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)+(0.0303P)²+7.2082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c)
;
_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 0.45104(2) 0.31084(2) 0.20066(2) 0.01094(6) Uani 1 1 d . . . . .
P1 P 0.76160(11) 0.48483(10) 0.33354(6) 0.0177(2) Uani 1 1 d . . . . .
O1 O 0.3844(3) 0.4739(3) 0.18312(16) 0.0176(6) Uani 1 1 d . . . . .
O2 O 0.3480(3) 0.2392(3) 0.31235(15) 0.0165(6) Uani 1 1 d . . . . .
O3 O 0.6269(3) 0.4393(3) 0.28506(17) 0.0203(6) Uani 1 1 d . . . . .
O4 O 0.3520(3) 0.2262(3) 0.07568(16) 0.0236(7) Uani 1 1 d . . . . .
O5 O 0.2156(3) 0.1517(3) 0.16961(16) 0.0261(7) Uani 1 1 d . . . . .
N1 N 0.5685(4) 0.5736(3) 0.10369(19) 0.0157(7) Uani 1 1 d . . . . .
N2 N 0.5981(3) 0.4691(3) 0.11491(18) 0.0131(7) Uani 1 1 d . . . . .
N3 N 0.6473(3) 0.2706(3) 0.14414(19) 0.0138(7) Uani 1 1 d . . . . .
N4 N 0.5051(4) 0.1407(3) 0.25494(19) 0.0157(7) Uani 1 1 d . . . . .
N5 N 0.4425(4) 0.0887(3) 0.32018(19) 0.0172(7) Uani 1 1 d . . . . .
C1 C 0.4561(4) 0.5644(4) 0.1411(2) 0.0152(8) Uani 1 1 d . . . . .
C2 C 0.6965(4) 0.4586(4) 0.0764(2) 0.0170(8) Uani 1 1 d . . . . .
C3 C 0.7249(4) 0.3464(4) 0.0913(2) 0.0153(8) Uani 1 1 d . . . . .
C4 C 0.8264(5) 0.3182(4) 0.0542(2) 0.0213(9) Uani 1 1 d . . . . .
H4 H 0.882406 0.372831 0.018083 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8447(5) 0.2107(5) 0.0705(3) 0.0253(10) Uani 1 1 d . . . . .
H5 H 0.911714 0.189694 0.044607 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7654(5) 0.1332(4) 0.1245(3) 0.0231(9) Uani 1 1 d . . . . .
H6 H 0.776887 0.058631 0.136015 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6678(4) 0.1669(4) 0.1618(2) 0.0154(8) Uani 1 1 d . . . . .
C8 C 0.5877(4) 0.0953(4) 0.2246(2) 0.0158(8) Uani 1 1 d . . . . .
C9 C 0.3688(4) 0.1511(4) 0.3452(2) 0.0161(8) Uani 1 1 d . . . . .
C10 C 0.6118(5) -0.0154(4) 0.2522(2) 0.0220(9) Uani 1 1 d . . . . .
H10A H 0.711942 0.010902 0.269653 0.033 Uiso 1 1 calc R U . . .
H10B H 0.589266 -0.078118 0.211470 0.033 Uiso 1 1 calc R U . . .
H10C H 0.549879 -0.051392 0.293627 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7791(5) 0.5512(4) 0.0206(3) 0.0223(9) Uani 1 1 d . . . . .
H11A H 0.724566 0.599387 0.003854 0.033 Uiso 1 1 calc R U . . .
H11B H 0.795509 0.506878 -0.022423 0.033 Uiso 1 1 calc R U . . .
H11C H 0.871099 0.607937 0.043924 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4107(4) 0.6695(4) 0.1323(2) 0.0162(8) Uani 1 1 d . . . . .
C13 C 0.4693(5) 0.7598(4) 0.0795(2) 0.0207(9) Uani 1 1 d . . . . .
H13 H 0.539678 0.754725 0.048171 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4256(5) 0.8570(4) 0.0725(3) 0.0283(11) Uani 1 1 d . . . . .
H14 H 0.467888 0.919469 0.037133 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3209(6) 0.8639(5) 0.1163(3) 0.0341(12) Uani 1 1 d . . . . .
H15 H 0.290840 0.930507 0.110894 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2600(6) 0.7739(5) 0.1681(3) 0.0357(12) Uani 1 1 d . . . . .
H16 H 0.187294 0.777959 0.197983 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3056(5) 0.6771(4) 0.1763(3) 0.0262(10) Uani 1 1 d . . . . .
H17 H 0.264328 0.615694 0.212425 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3088(5) 0.1172(4) 0.4203(2) 0.0184(8) Uani 1 1 d . . . . .
C19 C 0.3462(5) 0.0396(4) 0.4664(3) 0.0254(10) Uani 1 1 d . . . . .
H19 H 0.405855 0.001309 0.448883 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2971(6) 0.0178(5) 0.5376(3) 0.0298(11) Uani 1 1 d . . . . .
H20 H 0.324694 -0.034253 0.569175 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2079(6) 0.0709(5) 0.5636(3) 0.0312(11) Uani 1 1 d . . . . .
H21 H 0.174877 0.055938 0.612786 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1675(6) 0.1456(5) 0.5176(3) 0.0300(11) Uani 1 1 d . . . . .
H22 H 0.104900 0.181090 0.534839 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2172(5) 0.1693(4) 0.4467(3) 0.0230(9) Uani 1 1 d . . . . .
H23 H 0.189070 0.221423 0.415467 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2346(4) 0.1560(4) 0.1007(2) 0.0126(8) Uani 1 1 d . . . . .
C25 C 0.1141(4) 0.0747(3) 0.0475(2) 0.0118(7) Uani 1 1 d . . . . .
C26 C -0.0020(4) -0.0233(4) 0.0757(2) 0.0162(8) Uani 1 1 d . . . . .
H26 H -0.002818 -0.039017 0.127628 0.019 Uiso 1 1 calc R U . . .
C27 C -0.1158(4) -0.0975(4) 0.0285(2) 0.0157(8) Uani 1 1 d . . . . .
H27 H -0.194703 -0.163796 0.047951 0.019 Uiso 1 1 calc R U . . .
C28 C 0.7249(5) 0.4705(4) 0.4313(2) 0.0215(9) Uani 1 1 d . . . . .
C29 C 0.5851(6) 0.4040(5) 0.4501(3) 0.0402(14) Uani 1 1 d . . . . .
H29 H 0.511474 0.371685 0.411790 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5520(7) 0.3842(7) 0.5249(3) 0.0552(19) Uani 1 1 d . . . . .
H30 H 0.456292 0.336335 0.537285 0.066 Uiso 1 1 calc R U . . .
C31 C 0.6578(6) 0.4339(6) 0.5810(3) 0.0425(14) Uani 1 1 d . . . . .
H31 H 0.636020 0.418923 0.631987 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7942(5) 0.5048(5) 0.5621(3) 0.0288(11) Uani 1 1 d . . . . .
H32 H 0.865963 0.543480 0.600608 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8301(5) 0.5214(5) 0.4883(3) 0.0292(11) Uani 1 1 d . . . . .
H33 H 0.926529 0.567515 0.476487 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8692(4) 0.3988(4) 0.3154(2) 0.0202(9) Uani 1 1 d . . . . .
C35 C 0.8556(5) 0.2960(4) 0.3574(3) 0.0261(10) Uani 1 1 d . . . . .
H35 H 0.792603 0.272993 0.397278 0.031 Uiso 1 1 calc R U . . .
C36 C 0.9347(5) 0.2269(5) 0.3407(3) 0.0320(11) Uani 1 1 d . . . . .
H36 H 0.926266 0.157269 0.369935 0.038 Uiso 1 1 calc R U . . .
C37 C 1.0252(5) 0.2582(5) 0.2822(3) 0.0296(11) Uani 1 1 d . . . . .
H37 H 1.078124 0.209868 0.271117 0.036 Uiso 1 1 calc R U . . .
C38 C 1.0388(5) 0.3607(5) 0.2396(3) 0.0281(10) Uani 1 1 d . . . . .
H38 H 1.101222 0.382676 0.199392 0.034 Uiso 1 1 calc R U . . .
C39 C 0.9609(5) 0.4306(4) 0.2560(3) 0.0233(9) Uani 1 1 d . . . . .
H39 H 0.969711 0.500318 0.226798 0.028 Uiso 1 1 calc R U . . .
C40 C 0.8698(5) 0.6458(4) 0.3155(2) 0.0213(9) Uani 1 1 d . . . . .
C41 C 1.0123(5) 0.7054(4) 0.3418(3) 0.0253(10) Uani 1 1 d . . . . .
H41 H 1.055539 0.660712 0.370281 0.030 Uiso 1 1 calc R U . . .
C42 C 1.0905(5) 0.8291(5) 0.3267(3) 0.0306(11) Uani 1 1 d . . . . .
H42 H 1.186951 0.869837 0.345190 0.037 Uiso 1 1 calc R U . . .
C43 C 1.0273(6) 0.8939(5) 0.2841(3) 0.0314(11) Uani 1 1 d . . . . .
H43 H 1.080817 0.978982 0.273492 0.038 Uiso 1 1 calc R U . . .
C44 C 0.8869(6) 0.8346(5) 0.2572(3) 0.0292(11) Uani 1 1 d . . . . .
H44 H 0.844726 0.879053 0.227864 0.035 Uiso 1 1 calc R U . . .
C45 C 0.8071(5) 0.7107(4) 0.2728(3) 0.0247(10) Uani 1 1 d . . . . .
H45 H 0.710488 0.670450 0.254386 0.030 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 O1 2.288(3) . ?
Dy1 O2 2.307(3) . ?
Dy1 O3 2.308(3) . ?
Dy1 O4 2.442(3) . ?
Dy1 O5 2.417(3) . ?
Dy1 N2 2.466(3) . ?
Dy1 N3 2.487(3) . ?
Dy1 N4 2.469(3) . ?
P1 O3 1.496(3) . ?
P1 C28 1.802(5) . ?
P1 C34 1.800(5) . ?
P1 C40 1.803(4) . ?
O1 C1 1.292(5) . ?
O2 C9 1.278(5) . ?
O4 C24 1.258(5) . ?
O5 C24 1.255(5) . ?
N1 N2 1.386(5) . ?
N1 C1 1.322(5) . ?
N2 C2 1.288(5) . ?
N3 C3 1.353(5) . ?
N3 C7 1.350(5) . ?
N4 N5 1.383(5) . ?
N4 C8 1.296(5) . ?
N5 C9 1.326(5) . ?
C1 C12 1.485(5) . ?
C2 C3 1.478(6) . ?
C2 C11 1.499(6) . ?
C3 C4 1.397(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(6) . ?
C7 C8 1.480(6) . ?
C8 C10 1.497(6) . ?
C9 C18 1.493(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.391(6) . ?
C12 C17 1.388(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(6) . ?
C18 C23 1.400(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.507(5) . ?
C25 C26 1.397(5) . ?
C25 C27 1.390(6) 2 ?
C26 H26 0.9500 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(7) . ?
C28 C33 1.390(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(6) . ?
C34 C39 1.400(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(6) . ?
C40 C45 1.392(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(7) . ?
C45 H45 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
O1 Dy1 O2 100.30(10) . . ?
O1 Dy1 O3 87.47(11) . . ?
O1 Dy1 O4 90.12(11) . . ?
O1 Dy1 O5 94.56(11) . . ?
O1 Dy1 N2 65.20(10) . . ?
O1 Dy1 N3 129.08(10) . . ?
O1 Dy1 N4 164.27(10) . . ?
O2 Dy1 O3 79.16(10) . . ?
O2 Dy1 O4 126.48(10) . . ?
O2 Dy1 O5 73.25(10) . . ?
O2 Dy1 N2 155.50(11) . . ?
O2 Dy1 N3 127.28(10) . . ?
O2 Dy1 N4 64.69(10) . . ?
O3 Dy1 O4 154.20(10) . . ?
O3 Dy1 O5 152.26(11) . . ?
O3 Dy1 N2 80.50(11) . . ?
O3 Dy1 N3 85.17(11) . . ?
O3 Dy1 N4 85.07(11) . . ?
O4 Dy1 N2 75.20(10) . . ?
O4 Dy1 N3 76.51(11) . . ?
O4 Dy1 N4 102.55(11) . . ?
O5 Dy1 O4 53.55(10) . . ?
O5 Dy1 N2 125.33(10) . . ?
O5 Dy1 N3 113.90(11) . . ?
O5 Dy1 N4 85.78(12) . . ?
N2 Dy1 N3 63.88(11) . . ?
N2 Dy1 N4 126.77(11) . . ?
N4 Dy1 N3 64.02(11) . . ?
O3 P1 C28 111.56(19) . . ?
O3 P1 C34 112.12(19) . . ?
O3 P1 C40 110.2(2) . . ?
C28 P1 C40 109.2(2) . . ?
C34 P1 C28 107.1(2) . . ?
C34 P1 C40 106.5(2) . . ?
C1 O1 Dy1 120.4(2) . . ?
C9 O2 Dy1 120.4(3) . . ?
P1 O3 Dy1 157.91(19) . . ?
C24 O4 Dy1 92.0(2) . . ?
C24 O5 Dy1 93.2(2) . . ?
C1 N1 N2 109.8(3) . . ?
N1 N2 Dy1 118.4(2) . . ?
C2 N2 Dy1 124.4(3) . . ?
C2 N2 N1 117.1(3) . . ?
C3 N3 Dy1 120.0(3) . . ?
C7 N3 Dy1 119.5(3) . . ?
C7 N3 C3 120.2(3) . . ?
N5 N4 Dy1 118.9(2) . . ?
C8 N4 Dy1 123.4(3) . . ?
C8 N4 N5 117.7(3) . . ?
C9 N5 N4 109.3(3) . . ?
O1 C1 N1 126.1(4) . . ?
O1 C1 C12 118.7(4) . . ?
N1 C1 C12 115.2(4) . . ?
N2 C2 C3 114.8(4) . . ?
N2 C2 C11 124.1(4) . . ?
C3 C2 C11 121.1(4) . . ?
N3 C3 C2 116.4(3) . . ?
N3 C3 C4 120.5(4) . . ?
C4 C3 C2 123.0(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.7(4) . . ?
C7 C6 H6 120.7 . . ?
N3 C7 C6 121.1(4) . . ?
N3 C7 C8 116.6(3) . . ?
C6 C7 C8 122.2(4) . . ?
N4 C8 C7 114.8(4) . . ?
N4 C8 C10 124.6(4) . . ?
C7 C8 C10 120.5(4) . . ?
O2 C9 N5 126.4(4) . . ?
O2 C9 C18 117.2(4) . . ?
N5 C9 C18 116.3(4) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 121.2(4) . . ?
C17 C12 C1 119.8(4) . . ?
C17 C12 C13 118.9(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 120.6(4) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C9 121.9(4) . . ?
C19 C18 C23 118.7(4) . . ?
C23 C18 C9 119.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.5(4) . . ?
C22 C23 H23 119.8 . . ?
O4 C24 C25 119.8(3) . . ?
O5 C24 O4 121.2(4) . . ?
O5 C24 C25 119.0(3) . . ?
C26 C25 C24 119.1(4) . . ?
C27 C25 C24 121.0(3) 2 . ?
C27 C25 C26 119.9(4) 2 . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C27 H27 120.2 2 . ?
C26 C27 C25 119.7(4) . 2 ?
C26 C27 H27 120.2 . . ?
C29 C28 P1 117.9(4) . . ?
C29 C28 C33 118.9(4) . . ?
C33 C28 P1 123.2(4) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.5(5) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 119.9(5) . . ?
C32 C33 H33 120.0 . . ?
C35 C34 P1 120.2(4) . . ?
C35 C34 C39 119.6(4) . . ?
C39 C34 P1 120.1(3) . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(5) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.3(4) . . ?
C38 C39 H39 119.9 . . ?
C41 C40 P1 122.5(4) . . ?
C45 C40 P1 117.5(3) . . ?
C45 C40 C41 119.9(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(5) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(5) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 120.3 . . ?
C44 C45 C40 119.4(4) . . ?
C44 C45 H45 120.3 . . ?

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 N1 1.4(6) . . . . ?
Dy1 O1 C1 C12 -178.9(3) . . . . ?
Dy1 O2 C9 N5 -2.9(6) . . . . ?
Dy1 O2 C9 C18 175.0(3) . . . . ?
Dy1 O4 C24 O5 -2.5(4) . . . . ?
Dy1 O4 C24 C25 177.9(3) . . . . ?
Dy1 O5 C24 O4 2.5(4) . . . . ?
Dy1 O5 C24 C25 -177.8(3) . . . . ?
Dy1 N2 C2 C3 -4.6(5) . . . . ?
Dy1 N2 C2 C11 175.8(3) . . . . ?
Dy1 N3 C3 C2 6.5(5) . . . . ?
Dy1 N3 C3 C4 -174.1(3) . . . . ?
Dy1 N3 C7 C6 172.2(3) . . . . ?
Dy1 N3 C7 C8 -10.8(5) . . . . ?
Dy1 N4 N5 C9 -4.8(4) . . . . ?
Dy1 N4 C8 C7 10.1(5) . . . . ?
Dy1 N4 C8 C10 -174.1(3) . . . . ?
P1 C28 C29 C30 176.5(5) . . . . ?
P1 C28 C33 C32 -178.9(4) . . . . ?
P1 C34 C35 C36 177.2(4) . . . . ?
P1 C34 C39 C38 -176.9(3) . . . . ?
P1 C40 C41 C42 -179.8(4) . . . . ?
P1 C40 C45 C44 -179.6(4) . . . . ?
O1 C1 C12 C13 -170.2(4) . . . . ?
O1 C1 C12 C17 8.4(6) . . . . ?
O2 C9 C18 C19 -168.3(4) . . . . ?
O2 C9 C18 C23 8.8(6) . . . . ?
O3 P1 C28 C29 10.0(5) . . . . ?
O3 P1 C28 C33 -170.9(4) . . . . ?
O3 P1 C34 C35 -93.2(4) . . . . ?
O3 P1 C34 C39 83.0(4) . . . . ?
O3 P1 C40 C41 -167.5(4) . . . . ?
O3 P1 C40 C45 11.6(4) . . . . ?
O4 C24 C25 C26 164.8(4) . . . . ?
O4 C24 C25 C27 -16.5(6) . . . 2 ?
O5 C24 C25 C26 -14.9(6) . . . . ?
O5 C24 C25 C27 163.8(4) . . . 2 ?
N1 N2 C2 C3 179.2(3) . . . . ?
N1 N2 C2 C11 -0.4(6) . . . . ?
N1 C1 C12 C13 9.5(6) . . . . ?
N1 C1 C12 C17 -171.9(4) . . . . ?
N2 N1 C1 O1 1.1(6) . . . . ?
N2 N1 C1 C12 -178.6(3) . . . . ?
N2 C2 C3 N3 -1.4(5) . . . . ?
N2 C2 C3 C4 179.1(4) . . . . ?
N3 C3 C4 C5 1.7(6) . . . . ?
N3 C7 C8 N4 0.8(5) . . . . ?
N3 C7 C8 C10 -175.3(4) . . . . ?
N4 N5 C9 O2 5.1(6) . . . . ?
N4 N5 C9 C18 -172.7(3) . . . . ?
N5 N4 C8 C7 -171.3(3) . . . . ?
N5 N4 C8 C10 4.6(6) . . . . ?
N5 C9 C18 C19 9.8(6) . . . . ?
N5 C9 C18 C23 -173.1(4) . . . . ?
C1 N1 N2 Dy1 -2.9(4) . . . . ?
C1 N1 N2 C2 173.5(4) . . . . ?
C1 C12 C13 C14 -179.9(4) . . . . ?
C1 C12 C17 C16 -179.0(4) . . . . ?
C2 C3 C4 C5 -178.9(4) . . . . ?
C3 N3 C7 C6 -2.2(6) . . . . ?
C3 N3 C7 C8 174.9(3) . . . . ?
C3 C4 C5 C6 -1.6(7) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C5 C6 C7 N3 2.2(7) . . . . ?
C5 C6 C7 C8 -174.7(4) . . . . ?
C6 C7 C8 N4 177.8(4) . . . . ?
C6 C7 C8 C10 1.7(6) . . . . ?
C7 N3 C3 C2 -179.2(4) . . . . ?
C7 N3 C3 C4 0.3(6) . . . . ?
C8 N4 N5 C9 176.5(4) . . . . ?
C9 C18 C19 C20 175.2(4) . . . . ?
C9 C18 C23 C22 -176.0(4) . . . . ?
C11 C2 C3 N3 178.2(4) . . . . ?
C11 C2 C3 C4 -1.2(6) . . . . ?
C12 C13 C14 C15 -1.6(7) . . . . ?
C13 C12 C17 C16 -0.4(7) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C12 -0.7(8) . . . . ?
C17 C12 C13 C14 1.5(7) . . . . ?
C18 C19 C20 C21 1.2(8) . . . . ?
C19 C18 C23 C22 1.2(7) . . . . ?
C19 C20 C21 C22 0.4(8) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C21 C22 C23 C18 0.4(8) . . . . ?
C23 C18 C19 C20 -2.0(7) . . . . ?
C24 C25 C26 C27 178.4(4) . . . . ?
C25 C26 C27 C25 0.3(7) . . . 2 ?
C27 C25 C26 C27 -0.3(7) 2 . . . ?
C28 P1 O3 Dy1 -110.7(5) . . . . ?
C28 P1 C34 C35 29.5(4) . . . . ?
C28 P1 C34 C39 -154.3(3) . . . . ?
C28 P1 C40 C41 69.7(4) . . . . ?
C28 P1 C40 C45 -111.2(4) . . . . ?
C28 C29 C30 C31 1.9(11) . . . . ?
C29 C28 C33 C32 0.2(8) . . . . ?
C29 C30 C31 C32 1.5(11) . . . . ?
C30 C31 C32 C33 -4.0(9) . . . . ?
C31 C32 C33 C28 3.2(8) . . . . ?
C33 C28 C29 C30 -2.7(9) . . . . ?
C34 P1 O3 Dy1 9.4(6) . . . . ?
C34 P1 C28 C29 -113.0(4) . . . . ?
C34 P1 C28 C33 66.1(4) . . . . ?
C34 P1 C40 C41 -45.6(4) . . . . ?
C34 P1 C40 C45 133.5(4) . . . . ?
C34 C35 C36 C37 -0.9(7) . . . . ?
C35 C34 C39 C38 -0.7(7) . . . . ?
C35 C36 C37 C38 0.5(8) . . . . ?
C36 C37 C38 C39 -0.2(7) . . . . ?
C37 C38 C39 C34 0.3(7) . . . . ?
C39 C34 C35 C36 1.0(7) . . . . ?
C40 P1 O3 Dy1 127.9(5) . . . . ?
C40 P1 C28 C29 132.0(4) . . . . ?
C40 P1 C28 C33 -48.9(5) . . . . ?
C40 P1 C34 C35 146.2(4) . . . . ?
C40 P1 C34 C39 -37.6(4) . . . . ?
C40 C41 C42 C43 -0.9(7) . . . . ?
C41 C40 C45 C44 -0.5(7) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C43 C44 C45 C40 -0.3(7) . . . . ?
C45 C40 C41 C42 1.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.120
_oxdiff_exptl_absorpt_empirical_full_min 0.873
_vrf_PLAT971_aj0412              
;
PROBLEM: Check Calcd Resid. Dens.  0.79A   From Dy1             3.07 eA-3  
RESPONSE: The large residual density is around the heavy atom dysprosium, 
which might be caused by the improper absorption correction or the highly 
polarized electron densities. 
;
####################################################################### 
# 
# 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_aj0432
_database_code_depnum_ccdc_archive 'CCDC 2313288'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H34 Dy F3 N5 O5 P'
_chemical_formula_sum            'C43 H34 Dy F3 N5 O5 P'
_chemical_formula_weight         951.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H20N4O6Dy1F1P1
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1068(6)
_cell_length_b                   11.8584(5)
_cell_length_c                   16.9438(5)
_cell_angle_alpha                88.990(3)
_cell_angle_beta                 83.329(3)
_cell_angle_gamma                62.514(5)
_cell_volume                     1964.70(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14102
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      28.6160
_cell_measurement_theta_min      3.0520
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31017
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_temperature      120(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  35.00   0.50    1.91    --   -7.50 -82.00  90.00  100
  2  ω    -95.00  26.00   0.50    1.91    --   -7.50 -38.00  60.00  242
  3  ω    -39.00   3.00   0.50    1.91    --   -7.50 -82.00 -30.00   84
  4  ω     13.00  39.00   0.50    1.91    --   -7.50  38.00 -60.00   52
  5  ω    -94.00  10.00   0.50    1.91    --   -7.50 -38.00-150.00  208
  6  ω    -89.00  33.00   0.50    1.91    --   -7.50   0.00-180.00  244
  7  ω     56.00  81.00   0.50    1.91    --   -7.50   0.00-180.00   50
  8  ω    -96.00  -1.00   0.50    1.91    --   -7.50 -57.00   0.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0486021000
_diffrn_orient_matrix_UB_12      -0.0439663000
_diffrn_orient_matrix_UB_13      -0.0297188000
_diffrn_orient_matrix_UB_21      -0.0296267000
_diffrn_orient_matrix_UB_22      0.0440022000
_diffrn_orient_matrix_UB_23      -0.0296217000
_diffrn_orient_matrix_UB_31      0.0449481000
_diffrn_orient_matrix_UB_32      0.0261630000
_diffrn_orient_matrix_UB_33      0.0043210000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7299
_reflns_number_total             8005
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.041
_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)+(0.0237P)²+2.8832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
2.b Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c)
;
_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 0.48389(2) 0.68446(2) 0.20233(2) 0.01692(5) Uani 1 1 d . . . . .
P1 P 0.76143(8) 0.51035(8) 0.33355(5) 0.02216(18) Uani 1 1 d . . . . .
F1 F 0.1837(3) 0.8834(3) -0.00815(14) 0.0590(7) Uani 1 1 d . . . . .
F2 F 0.0357(2) 0.9005(2) 0.09025(16) 0.0572(7) Uani 1 1 d . . . . .
F3 F 0.1118(2) 1.0362(2) 0.07812(14) 0.0471(6) Uani 1 1 d . . . . .
O1 O 0.3585(2) 0.7979(2) 0.31571(12) 0.0216(5) Uani 1 1 d . . . . .
O2 O 0.6560(2) 0.5748(2) 0.27800(12) 0.0227(5) Uani 1 1 d . . . . .
O3 O 0.4469(2) 0.5089(2) 0.21141(12) 0.0231(5) Uani 1 1 d . . . . .
O4 O 0.3722(2) 0.8415(2) 0.10346(13) 0.0280(5) Uani 1 1 d . . . . .
O5 O 0.2440(2) 0.7653(2) 0.16898(13) 0.0294(5) Uani 1 1 d . . . . .
N1 N 0.4789(3) 0.9139(3) 0.31720(15) 0.0234(6) Uani 1 1 d . . . . .
N2 N 0.5404(2) 0.8510(2) 0.24389(14) 0.0189(5) Uani 1 1 d . . . . .
N3 N 0.6674(2) 0.7064(2) 0.11458(14) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.6051(3) 0.5218(2) 0.09434(15) 0.0215(6) Uani 1 1 d . . . . .
N5 N 0.5734(3) 0.4221(3) 0.08912(15) 0.0238(6) Uani 1 1 d . . . . .
C1 C 0.3888(3) 0.8769(3) 0.34836(18) 0.0202(6) Uani 1 1 d . . . . .
C2 C 0.6304(3) 0.8772(3) 0.20426(18) 0.0221(7) Uani 1 1 d . . . . .
C3 C 0.6967(3) 0.8021(3) 0.12907(18) 0.0218(7) Uani 1 1 d . . . . .
C4 C 0.7893(3) 0.8246(3) 0.0759(2) 0.0274(7) Uani 1 1 d . . . . .
H4 H 0.808313 0.892986 0.086048 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8522(3) 0.7463(3) 0.0090(2) 0.0311(8) Uani 1 1 d . . . . .
H5 H 0.914419 0.760814 -0.027792 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8248(3) 0.6462(3) -0.0046(2) 0.0290(8) Uani 1 1 d . . . . .
H6 H 0.869695 0.589854 -0.049745 0.035 Uiso 1 1 calc R U . . .
C7 C 0.7299(3) 0.6299(3) 0.04932(18) 0.0212(7) Uani 1 1 d . . . . .
C8 C 0.6954(3) 0.5249(3) 0.03945(18) 0.0220(7) Uani 1 1 d . . . . .
C9 C 0.4898(3) 0.4267(3) 0.15319(18) 0.0212(6) Uani 1 1 d . . . . .
C10 C 0.7633(4) 0.4295(3) -0.0281(2) 0.0323(8) Uani 1 1 d . . . . .
H10A H 0.857862 0.372479 -0.019235 0.048 Uiso 1 1 calc R U . . .
H10B H 0.762816 0.473331 -0.077678 0.048 Uiso 1 1 calc R U . . .
H10C H 0.713858 0.379760 -0.031733 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6734(4) 0.9712(3) 0.2312(2) 0.0301(8) Uani 1 1 d . . . . .
H11A H 0.653872 1.037965 0.192547 0.045 Uiso 1 1 calc R U . . .
H11B H 0.771641 0.927765 0.235600 0.045 Uiso 1 1 calc R U . . .
H11C H 0.622778 1.009288 0.283202 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3159(3) 0.9329(3) 0.42839(19) 0.0243(7) Uani 1 1 d . . . . .
C13 C 0.3442(4) 1.0164(4) 0.4696(2) 0.0458(10) Uani 1 1 d . . . . .
H13 H 0.408939 1.042162 0.445801 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2779(5) 1.0622(5) 0.5454(3) 0.0608(14) Uani 1 1 d . . . . .
H14 H 0.299238 1.117761 0.573729 0.073 Uiso 1 1 calc R U . . .
C15 C 0.1814(4) 1.0283(4) 0.5804(2) 0.0438(10) Uani 1 1 d . . . . .
H15 H 0.135500 1.060880 0.632041 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1529(4) 0.9472(4) 0.5396(2) 0.0340(8) Uani 1 1 d . . . . .
H16 H 0.086461 0.923384 0.563040 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2196(3) 0.8992(3) 0.46427(19) 0.0255(7) Uani 1 1 d . . . . .
H17 H 0.198906 0.842298 0.436912 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4431(3) 0.3271(3) 0.15575(19) 0.0229(7) Uani 1 1 d . . . . .
C19 C 0.4854(4) 0.2360(3) 0.0940(2) 0.0288(7) Uani 1 1 d . . . . .
H19 H 0.546401 0.235517 0.049647 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4383(4) 0.1461(3) 0.0974(2) 0.0346(9) Uani 1 1 d . . . . .
H20 H 0.466846 0.084736 0.054809 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3507(4) 0.1444(3) 0.1615(2) 0.0373(9) Uani 1 1 d . . . . .
H21 H 0.319365 0.082084 0.163464 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3092(4) 0.2344(4) 0.2229(3) 0.0404(9) Uani 1 1 d . . . . .
H22 H 0.249195 0.233679 0.267427 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3543(4) 0.3257(3) 0.2201(2) 0.0325(8) Uani 1 1 d . . . . .
H23 H 0.324212 0.387676 0.262419 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2661(3) 0.8334(3) 0.11813(18) 0.0209(7) Uani 1 1 d . . . . .
C25 C 0.1487(3) 0.9131(3) 0.0688(2) 0.0290(8) Uani 1 1 d . . . . .
C26 C 0.8545(3) 0.3429(3) 0.3077(2) 0.0294(8) Uani 1 1 d . . . . .
C27 C 0.8013(4) 0.2909(3) 0.2576(2) 0.0386(9) Uani 1 1 d . . . . .
H27 H 0.716233 0.343177 0.238698 0.046 Uiso 1 1 calc R U . . .
C28 C 0.8720(5) 0.1625(4) 0.2352(3) 0.0511(11) Uani 1 1 d . . . . .
H28 H 0.834897 0.127107 0.201098 0.061 Uiso 1 1 calc R U . . .
C29 C 0.9956(5) 0.0864(4) 0.2620(3) 0.0554(13) Uani 1 1 d . . . . .
H29 H 1.043380 -0.001509 0.246724 0.067 Uiso 1 1 calc R U . . .
C30 C 1.0497(4) 0.1371(4) 0.3108(3) 0.0526(13) Uani 1 1 d . . . . .
H30 H 1.135646 0.084211 0.328594 0.063 Uiso 1 1 calc R U . . .
C31 C 0.9799(4) 0.2661(4) 0.3349(2) 0.0394(9) Uani 1 1 d . . . . .
H31 H 1.017447 0.300811 0.369134 0.047 Uiso 1 1 calc R U . . .
C32 C 0.9263(3) 0.6015(3) 0.25162(19) 0.0269(7) Uani 1 1 d . . . . .
H32 H 0.888599 0.592411 0.206062 0.032 Uiso 1 1 calc R U . . .
C33 C 1.0228(3) 0.6456(3) 0.2439(2) 0.0310(8) Uani 1 1 d . . . . .
H33 H 1.049643 0.667722 0.193177 0.037 Uiso 1 1 calc R U . . .
C34 C 1.0797(4) 0.6577(4) 0.3087(2) 0.0404(9) Uani 1 1 d . . . . .
H34 H 1.147036 0.686459 0.302841 0.048 Uiso 1 1 calc R U . . .
C35 C 1.0381(4) 0.6275(5) 0.3827(2) 0.0522(12) Uani 1 1 d . . . . .
H35 H 1.076936 0.636331 0.427822 0.063 Uiso 1 1 calc R U . . .
C36 C 0.9411(4) 0.5849(4) 0.3918(2) 0.0425(10) Uani 1 1 d . . . . .
H36 H 0.912886 0.565374 0.443062 0.051 Uiso 1 1 calc R U . . .
C37 C 0.8843(3) 0.5703(3) 0.32607(19) 0.0251(7) Uani 1 1 d . . . . .
C38 C 0.6882(3) 0.5328(3) 0.43590(19) 0.0243(7) Uani 1 1 d . . . . .
C39 C 0.6963(3) 0.4311(3) 0.4824(2) 0.0284(8) Uani 1 1 d . . . . .
H39 H 0.743868 0.346374 0.460651 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6342(3) 0.4555(4) 0.5607(2) 0.0327(8) Uani 1 1 d . . . . .
H40 H 0.639938 0.386788 0.592523 0.039 Uiso 1 1 calc R U . . .
C41 C 0.5644(4) 0.5783(4) 0.5926(2) 0.0340(8) Uani 1 1 d . . . . .
H41 H 0.523227 0.593765 0.646275 0.041 Uiso 1 1 calc R U . . .
C42 C 0.5540(4) 0.6799(4) 0.5460(2) 0.0339(8) Uani 1 1 d . . . . .
H42 H 0.504854 0.764570 0.567814 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6154(3) 0.6573(3) 0.4683(2) 0.0292(8) Uani 1 1 d . . . . .
H43 H 0.608133 0.726535 0.436593 0.035 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 O1 2.276(2) . ?
Dy1 O2 2.281(2) . ?
Dy1 O3 2.300(2) . ?
Dy1 O4 2.460(2) . ?
Dy1 O5 2.512(2) . ?
Dy1 N2 2.467(2) . ?
Dy1 N3 2.491(2) . ?
Dy1 N4 2.457(3) . ?
P1 O2 1.499(2) . ?
P1 C26 1.798(4) . ?
P1 C37 1.799(3) . ?
P1 C38 1.797(3) . ?
F1 C25 1.322(4) . ?
F2 C25 1.340(4) . ?
F3 C25 1.328(4) . ?
O1 C1 1.284(4) . ?
O3 C9 1.283(4) . ?
O4 C24 1.222(4) . ?
O5 C24 1.251(4) . ?
N1 N2 1.390(4) . ?
N1 C1 1.322(4) . ?
N2 C2 1.293(4) . ?
N3 C3 1.350(4) . ?
N3 C7 1.343(4) . ?
N4 N5 1.387(4) . ?
N4 C8 1.299(4) . ?
N5 C9 1.329(4) . ?
C1 C12 1.489(4) . ?
C2 C3 1.475(5) . ?
C2 C11 1.496(4) . ?
C3 C4 1.404(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(4) . ?
C7 C8 1.479(5) . ?
C8 C10 1.488(5) . ?
C9 C18 1.491(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.389(5) . ?
C12 C17 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(5) . ?
C18 C23 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.543(4) . ?
C26 C27 1.386(5) . ?
C26 C31 1.395(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.386(5) . ?
C32 C37 1.397(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(5) . ?
C38 C39 1.401(4) . ?
C38 C43 1.399(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(5) . ?
C43 H43 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
O1 Dy1 O2 86.91(8) . . ?
O1 Dy1 O3 101.38(7) . . ?
O1 Dy1 O4 99.61(8) . . ?
O1 Dy1 O5 78.29(8) . . ?
O1 Dy1 N2 65.08(8) . . ?
O1 Dy1 N3 129.12(8) . . ?
O1 Dy1 N4 165.82(8) . . ?
O2 Dy1 O3 85.04(8) . . ?
O2 Dy1 O4 153.65(7) . . ?
O2 Dy1 O5 153.01(7) . . ?
O2 Dy1 N2 77.93(8) . . ?
O2 Dy1 N3 83.22(7) . . ?
O2 Dy1 N4 89.80(8) . . ?
O3 Dy1 O4 118.06(8) . . ?
O3 Dy1 O5 76.06(8) . . ?
O3 Dy1 N2 158.55(8) . . ?
O3 Dy1 N3 127.06(8) . . ?
O3 Dy1 N4 64.56(8) . . ?
O4 Dy1 O5 52.63(7) . . ?
O4 Dy1 N2 81.76(8) . . ?
O4 Dy1 N3 72.82(7) . . ?
N2 Dy1 O5 114.74(8) . . ?
N2 Dy1 N3 64.04(8) . . ?
N3 Dy1 O5 123.58(7) . . ?
N4 Dy1 O4 89.41(8) . . ?
N4 Dy1 O5 99.04(8) . . ?
N4 Dy1 N2 127.57(8) . . ?
N4 Dy1 N3 63.97(8) . . ?
O2 P1 C26 109.60(15) . . ?
O2 P1 C37 111.42(13) . . ?
O2 P1 C38 112.60(13) . . ?
C26 P1 C37 106.93(16) . . ?
C38 P1 C26 109.32(15) . . ?
C38 P1 C37 106.77(15) . . ?
C1 O1 Dy1 120.67(19) . . ?
P1 O2 Dy1 175.09(14) . . ?
C9 O3 Dy1 120.54(18) . . ?
C24 O4 Dy1 92.15(18) . . ?
C24 O5 Dy1 89.09(18) . . ?
C1 N1 N2 109.6(2) . . ?
N1 N2 Dy1 117.82(17) . . ?
C2 N2 Dy1 124.0(2) . . ?
C2 N2 N1 118.0(3) . . ?
C3 N3 Dy1 119.8(2) . . ?
C7 N3 Dy1 120.32(19) . . ?
C7 N3 C3 119.6(3) . . ?
N5 N4 Dy1 118.93(18) . . ?
C8 N4 Dy1 123.9(2) . . ?
C8 N4 N5 117.1(3) . . ?
C9 N5 N4 109.3(2) . . ?
O1 C1 N1 125.9(3) . . ?
O1 C1 C12 117.5(3) . . ?
N1 C1 C12 116.6(3) . . ?
N2 C2 C3 115.1(3) . . ?
N2 C2 C11 124.8(3) . . ?
C3 C2 C11 120.0(3) . . ?
N3 C3 C2 116.5(3) . . ?
N3 C3 C4 120.9(3) . . ?
C4 C3 C2 122.5(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
N3 C7 C6 121.9(3) . . ?
N3 C7 C8 116.1(3) . . ?
C6 C7 C8 122.0(3) . . ?
N4 C8 C7 115.1(3) . . ?
N4 C8 C10 123.6(3) . . ?
C7 C8 C10 121.3(3) . . ?
O3 C9 N5 125.4(3) . . ?
O3 C9 C18 118.7(3) . . ?
N5 C9 C18 115.9(3) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 121.8(3) . . ?
C17 C12 C1 119.7(3) . . ?
C17 C12 C13 118.4(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 120.9(3) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C9 121.2(3) . . ?
C23 C18 C9 119.7(3) . . ?
C23 C18 C19 119.1(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.1(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
O4 C24 O5 126.1(3) . . ?
O4 C24 C25 117.3(3) . . ?
O5 C24 C25 116.6(3) . . ?
F1 C25 F2 107.2(3) . . ?
F1 C25 F3 107.1(3) . . ?
F1 C25 C24 112.3(3) . . ?
F2 C25 C24 113.1(3) . . ?
F3 C25 F2 106.1(3) . . ?
F3 C25 C24 110.6(3) . . ?
C27 C26 P1 118.7(3) . . ?
C27 C26 C31 119.8(4) . . ?
C31 C26 P1 121.5(3) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 118.9(4) . . ?
C26 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C37 120.3(3) . . ?
C37 C32 H32 119.9 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 P1 119.1(2) . . ?
C36 C37 P1 122.3(2) . . ?
C36 C37 C32 118.6(3) . . ?
C39 C38 P1 122.3(3) . . ?
C43 C38 P1 118.0(2) . . ?
C43 C38 C39 119.6(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.3(3) . . ?
C42 C43 H43 119.9 . . ?

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 N1 9.3(4) . . . . ?
Dy1 O1 C1 C12 -171.04(19) . . . . ?
Dy1 O3 C9 N5 10.3(4) . . . . ?
Dy1 O3 C9 C18 -169.48(19) . . . . ?
Dy1 O4 C24 O5 1.3(3) . . . . ?
Dy1 O4 C24 C25 -177.9(2) . . . . ?
Dy1 O5 C24 O4 -1.2(3) . . . . ?
Dy1 O5 C24 C25 177.9(2) . . . . ?
Dy1 N2 C2 C3 1.8(4) . . . . ?
Dy1 N2 C2 C11 -175.4(2) . . . . ?
Dy1 N3 C3 C2 8.9(3) . . . . ?
Dy1 N3 C3 C4 -173.3(2) . . . . ?
Dy1 N3 C7 C6 174.6(2) . . . . ?
Dy1 N3 C7 C8 -7.3(3) . . . . ?
Dy1 N4 N5 C9 -7.8(3) . . . . ?
Dy1 N4 C8 C7 4.6(4) . . . . ?
Dy1 N4 C8 C10 -176.8(2) . . . . ?
P1 C26 C27 C28 178.6(3) . . . . ?
P1 C26 C31 C30 -178.1(3) . . . . ?
P1 C38 C39 C40 -178.3(2) . . . . ?
P1 C38 C43 C42 178.3(3) . . . . ?
O1 C1 C12 C13 178.2(3) . . . . ?
O1 C1 C12 C17 -0.2(4) . . . . ?
O2 P1 C26 C27 -15.2(3) . . . . ?
O2 P1 C26 C31 162.9(3) . . . . ?
O2 P1 C37 C32 -37.2(3) . . . . ?
O2 P1 C37 C36 143.9(3) . . . . ?
O2 P1 C38 C39 116.8(3) . . . . ?
O2 P1 C38 C43 -60.2(3) . . . . ?
O3 C9 C18 C19 179.5(3) . . . . ?
O3 C9 C18 C23 0.5(4) . . . . ?
O4 C24 C25 F1 60.0(4) . . . . ?
O4 C24 C25 F2 -178.5(3) . . . . ?
O4 C24 C25 F3 -59.7(4) . . . . ?
O5 C24 C25 F1 -119.3(3) . . . . ?
O5 C24 C25 F2 2.3(4) . . . . ?
O5 C24 C25 F3 121.1(3) . . . . ?
N1 N2 C2 C3 176.9(2) . . . . ?
N1 N2 C2 C11 -0.3(4) . . . . ?
N1 C1 C12 C13 -2.1(5) . . . . ?
N1 C1 C12 C17 179.5(3) . . . . ?
N2 N1 C1 O1 -1.9(4) . . . . ?
N2 N1 C1 C12 178.4(2) . . . . ?
N2 C2 C3 N3 -6.9(4) . . . . ?
N2 C2 C3 C4 175.2(3) . . . . ?
N3 C3 C4 C5 -1.1(4) . . . . ?
N3 C7 C8 N4 1.9(4) . . . . ?
N3 C7 C8 C10 -176.7(3) . . . . ?
N4 N5 C9 O3 -1.1(4) . . . . ?
N4 N5 C9 C18 178.6(2) . . . . ?
N5 N4 C8 C7 -177.6(2) . . . . ?
N5 N4 C8 C10 0.9(4) . . . . ?
N5 C9 C18 C19 -0.3(4) . . . . ?
N5 C9 C18 C23 -179.2(3) . . . . ?
C1 N1 N2 Dy1 -5.6(3) . . . . ?
C1 N1 N2 C2 179.0(3) . . . . ?
C1 C12 C13 C14 -177.3(4) . . . . ?
C1 C12 C17 C16 178.3(3) . . . . ?
C2 C3 C4 C5 176.7(3) . . . . ?
C3 N3 C7 C6 -0.1(4) . . . . ?
C3 N3 C7 C8 178.0(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
C5 C6 C7 N3 -1.6(5) . . . . ?
C5 C6 C7 C8 -179.6(3) . . . . ?
C6 C7 C8 N4 -180.0(3) . . . . ?
C6 C7 C8 C10 1.4(5) . . . . ?
C7 N3 C3 C2 -176.4(3) . . . . ?
C7 N3 C3 C4 1.5(4) . . . . ?
C8 N4 N5 C9 174.4(3) . . . . ?
C9 C18 C19 C20 -178.8(3) . . . . ?
C9 C18 C23 C22 179.4(3) . . . . ?
C11 C2 C3 N3 170.4(3) . . . . ?
C11 C2 C3 C4 -7.4(4) . . . . ?
C12 C13 C14 C15 -1.4(8) . . . . ?
C13 C12 C17 C16 -0.1(5) . . . . ?
C13 C14 C15 C16 0.8(8) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C12 -0.5(5) . . . . ?
C17 C12 C13 C14 1.1(6) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C18 C23 C22 0.4(5) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C21 C22 C23 C18 -0.7(6) . . . . ?
C23 C18 C19 C20 0.2(5) . . . . ?
C26 P1 C37 C32 82.6(3) . . . . ?
C26 P1 C37 C36 -96.3(3) . . . . ?
C26 P1 C38 C39 -5.2(3) . . . . ?
C26 P1 C38 C43 177.8(2) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C26 C31 C30 -0.1(5) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C29 C30 C31 C26 -0.6(6) . . . . ?
C31 C26 C27 C28 0.6(5) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C33 C32 C37 P1 -178.8(3) . . . . ?
C33 C32 C37 C36 0.2(5) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C35 C36 C37 P1 178.0(4) . . . . ?
C35 C36 C37 C32 -0.9(6) . . . . ?
C37 P1 C26 C27 -136.1(3) . . . . ?
C37 P1 C26 C31 42.0(3) . . . . ?
C37 P1 C38 C39 -120.6(3) . . . . ?
C37 P1 C38 C43 62.4(3) . . . . ?
C37 C32 C33 C34 0.9(5) . . . . ?
C38 P1 C26 C27 108.7(3) . . . . ?
C38 P1 C26 C31 -73.3(3) . . . . ?
C38 P1 C37 C32 -160.5(3) . . . . ?
C38 P1 C37 C36 20.6(4) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C39 C38 C43 C42 1.2(5) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C40 C41 C42 C43 -0.9(5) . . . . ?
C41 C42 C43 C38 -0.1(5) . . . . ?
C43 C38 C39 C40 -1.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.368
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# 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_aj0424nw
_database_code_depnum_ccdc_archive 'CCDC 2313287'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H43 Dy N5 O5 P, [+ solvents]'
_chemical_formula_sum            'C46 H43 Dy N5 O5 P'
_chemical_formula_weight         939.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H43Dy1N5O5P1
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'
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'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.5520(7)
_cell_length_b                   19.6201(9)
_cell_length_c                   16.4532(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.729(5)
_cell_angle_gamma                90
_cell_volume                     4448.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12693
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.0850
_cell_measurement_theta_min      2.7450
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 -3 -11 0.1808
-14 -2 -11 0.1808
-14 17 14 0.0886
11 5 14 0.2035
19 -11 -4 0.1342
15 -17 -12 0.1000
8 15 -19 0.0914
16 18 -7 0.1091
-8 -15 19 0.1172
6 -7 -23 0.1189
16 -4 -19 0.0872
-16 4 20 0.0932
-2 -15 -18 0.1408
-11 20 14 0.0896
16 -18 -9 0.1086
1 26 7 0.0999
-5 27 1 0.0908
-10 -24 2 0.0993
-4 -23 12 0.1051
12 22 -9 0.0781
4 18 -17 0.0998
9 22 -13 0.0774
16 16 -11 0.0842
11 14 -19 0.0819
13 16 -16 0.0700
-19 -7 12 0.1184
17 5 -17 0.0740
11 2 -22 0.0816
13 -22 -2 0.1134
6 -24 -10 0.0829
10 -24 -7 0.0868
3 -27 -3 0.0779
6 -19 12 0.1489
-7 -23 -7 0.1091
7 26 -5 0.0739
-9 -24 9 0.0922
-13 -18 -5 0.1387
-15 -16 13 0.1000
-15 -7 19 0.0849
3 25 -9 0.0858

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.163
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13.6788 -2.5387 -11.2824 -0.1812 -0.0326 0.9829
-14.1039 -1.9407 -10.7593 -0.2143 -0.0386 0.9760
-13.6199 17.1278 14.1389 -0.9782 -0.1769 -0.1089
11.4526 5.3210 13.5711 0.0220 0.0038 -0.9998
18.5375 -11.1431 -3.5356 0.8375 0.1514 -0.5251
15.1068 -16.5073 -12.4678 0.9839 0.1779 -0.0170
8.3789 15.4521 -18.9066 0.3663 -0.8955 0.2528
15.5486 17.9875 -7.0252 0.3297 -0.8053 -0.4928
-7.8299 -15.0474 19.2635 -0.3622 0.8856 -0.2909
5.5031 -6.5376 -22.5065 0.7034 -0.2527 0.6644
15.7639 -4.3597 -19.3482 0.9342 -0.3354 0.1219
-15.5020 4.4611 19.5728 -0.9317 0.3345 -0.1414
-1.8879 -14.8779 -17.7165 0.5161 0.1505 0.8432
-10.8199 19.5704 14.2434 -0.9314 -0.2715 -0.2425
15.5214 -17.6094 -8.8755 0.9479 0.2763 -0.1587
0.6570 26.1285 6.9288 -0.5379 -0.6949 -0.4774
-4.9047 26.8261 0.8414 -0.6118 -0.7902 -0.0349
-10.1268 -24.0222 2.4860 0.0264 0.8714 0.4899
-3.8062 -23.3652 12.4172 0.0303 0.9903 -0.1355
11.6736 22.0844 -8.6201 0.1693 -0.9357 -0.3096
4.3403 18.1539 -17.4882 0.1672 -0.9250 0.3411
9.0551 21.5681 -13.0610 0.1778 -0.9834 -0.0365
15.9670 16.2244 -10.7795 0.4422 -0.8228 -0.3571
11.2224 14.2907 -18.5542 0.4690 -0.8728 0.1350
13.4908 15.5129 -15.9687 0.4725 -0.8793 -0.0605
-19.3681 -6.5399 12.1282 -0.7344 0.5685 0.3707
17.4717 5.3320 -17.0664 0.7865 -0.6089 -0.1029
11.0481 2.2932 -22.4309 0.7330 -0.5676 0.3749
12.6481 -21.5729 -2.2855 0.7984 0.5435 -0.2592
6.1520 -24.4527 -10.0892 0.7856 0.5350 0.3107
9.5969 -24.0976 -6.7047 0.8257 0.5623 0.0452
3.2393 -27.2307 -2.8086 0.6025 0.7782 0.1773
6.3008 -18.8198 12.3236 0.2782 0.7740 -0.5688
-6.7182 -22.9869 -7.4426 0.3035 0.6301 0.7148
6.6301 26.0270 -4.6849 -0.1292 -0.9501 -0.2838
-9.1815 -23.6704 9.0714 -0.0726 0.9760 0.2052
-13.1656 -17.6288 -4.6102 -0.0421 0.5607 0.8269
-15.3048 -16.1535 12.6263 -0.4569 0.8502 0.2616
-15.1311 -7.2053 19.1905 -0.7213 0.6905 -0.0554
3.4275 25.3581 -9.2238 -0.1348 -0.9907 0.0173

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32964
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.008
_diffrn_reflns_theta_min         2.614
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  49.00   0.50    5.49    --    7.10 -82.00 -90.00  148
  2  ω     51.00  96.00   0.50    5.49    --    7.10  77.00   0.00   90
  3  ω     53.00  80.00   0.50    5.49    --    7.10  77.00 150.00   54
  4  ω    -54.00 -13.00   0.50    5.49    --   -7.50 -82.00-180.00   82
  5  ω    -62.00   1.00   0.50    5.49    --   -7.50 -82.00-120.00  126
  6  ω    -91.00  22.00   0.50    5.49    --   -7.50 -57.00  30.00  226
  7  ω    -57.00   6.00   0.50    5.49    --   -7.50 -82.00   0.00  126
  8  ω    -36.00  80.00   0.50    5.49    --   -7.50  19.00 150.00  232
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0317363000
_diffrn_orient_matrix_UB_12      -0.0164174000
_diffrn_orient_matrix_UB_13      -0.0187248000
_diffrn_orient_matrix_UB_21      -0.0071304500
_diffrn_orient_matrix_UB_22      -0.0313438500
_diffrn_orient_matrix_UB_23      0.0185886000
_diffrn_orient_matrix_UB_31      -0.0398700500
_diffrn_orient_matrix_UB_32      -0.0074270500
_diffrn_orient_matrix_UB_33      -0.0371095000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.770
_reflns_number_gt                8679
_reflns_number_total             9944
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.377
_refine_diff_density_min         -2.494
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 
;
 Flack x determined using 3453 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.037(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9944
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.016
_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)+(0.1214P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C13 \\sim C12-C13A
 with sigma of 0.02
 C16-C15 \\sim C16-C15A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C12-C14 \\sim C12-C14A
 with sigma of 0.04
 C16-C14 \\sim C16-C14A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C15A) = Uanis(C15)
Uanis(C13A) = Uanis(C13)
4. Rigid body (RIGU) restrains
 C13, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13A, C15A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H16A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=1-FVAR(1)
 Sof(H16)=Sof(C13)=Sof(H13)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C6(H6), C46(H46), C5(H5), C19(H19), C17(H17), C23(H23), C31(H31),
 C34(H34), C22(H22), C37(H37), C32(H32), C20(H20), C33(H33), C16(H16),
 C16(H16A), C21(H21), C42(H42), C45(H45), C36(H36), C43(H43), C39(H39),
 C44(H44), C40(H40), C13(H13), C4(H4), C15(H15), C14(H14), C38(H38), C13A(H13A),
  C14A(H14A), C15A(H15A)
6.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C26(H26A,H26B,H26C)
;
_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 0.68077(4) 0.71054(2) 0.48703(4) 0.03036(16) Uani 1 1 d . . . . .
P1 P 0.48437(19) 0.74653(12) 0.58286(16) 0.0266(5) Uani 1 1 d . . . . .
O3 O 0.5967(6) 0.6164(4) 0.4213(5) 0.0396(18) Uani 1 1 d . . . . .
O1 O 0.6112(7) 0.7947(4) 0.3861(6) 0.039(2) Uani 1 1 d . . . . .
N4 N 0.6855(6) 0.6135(4) 0.5831(5) 0.0300(18) Uani 1 1 d . . . . .
C30 C 0.3897(11) 0.6326(6) 0.5009(9) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.432305 0.635721 0.467803 0.048 Uiso 1 1 calc R U . . .
O2 O 0.5462(6) 0.7363(4) 0.5265(5) 0.0305(15) Uani 1 1 d . . . . .
N5 N 0.6347(7) 0.5548(4) 0.5493(6) 0.036(2) Uani 1 1 d . . . . .
O4 O 0.8360(6) 0.6573(5) 0.5054(5) 0.0433(19) Uani 1 1 d . . . . .
N2 N 0.7404(7) 0.8266(4) 0.5255(6) 0.0309(19) Uani 1 1 d . . . . .
C9 C 0.5923(8) 0.5627(5) 0.4648(7) 0.035(2) Uani 1 1 d . . . . .
C35 C 0.5533(7) 0.7453(5) 0.6933(7) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.8435(10) 0.6865(7) 0.7797(8) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.850271 0.649915 0.819019 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7858(8) 0.6788(6) 0.6963(6) 0.034(2) Uani 1 1 d . . . . .
C29 C 0.3940(8) 0.6825(5) 0.5652(7) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.8327(8) 0.6715(6) 0.4308(7) 0.035(2) Uani 1 1 d . . . . .
C41 C 0.4255(8) 0.8277(5) 0.5575(7) 0.030(2) Uani 1 1 d . . . . .
C46 C 0.4523(8) 0.8692(5) 0.4988(7) 0.032(2) Uani 1 1 d . . . . .
H46 H 0.502217 0.854735 0.477152 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7362(8) 0.6147(6) 0.6638(7) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.8914(8) 0.7465(6) 0.8070(7) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.931892 0.751507 0.864865 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4943(11) 0.5059(6) 0.3310(8) 0.054(4) Uani 1 1 d . . . . .
H19 H 0.513837 0.541223 0.300602 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5419(10) 0.8856(7) 0.2497(8) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.511770 0.842347 0.246910 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5017(13) 0.4551(8) 0.4636(10) 0.047(4) Uani 1 1 d . . . . .
H23 H 0.527333 0.453909 0.524434 0.057 Uiso 1 1 calc R U . . .
C25 C 0.9096(9) 0.6469(6) 0.3932(8) 0.038(3) Uani 1 1 d . . . . .
C12 C 0.6156(9) 0.9021(6) 0.3210(7) 0.042(3) Uani 1 1 d D . . . .
C11 C 0.8469(12) 0.9126(6) 0.6227(8) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.843979 0.937394 0.570284 0.080 Uiso 1 1 calc R U . . .
H11B H 0.914767 0.907001 0.658442 0.080 Uiso 1 1 calc R U . . .
H11C H 0.811861 0.938212 0.654630 0.080 Uiso 1 1 calc R U . . .
N1 N 0.7173(8) 0.8776(5) 0.4619(6) 0.043(2) Uani 1 1 d . . . . .
C31 C 0.3231(10) 0.5792(6) 0.4867(9) 0.050(3) Uani 1 1 d . . . . .
H31 H 0.323419 0.543905 0.447325 0.060 Uiso 1 1 calc R U . . .
C34 C 0.3282(8) 0.6785(5) 0.6106(7) 0.034(2) Uani 1 1 d . . . . .
H34 H 0.330627 0.711239 0.653769 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7443(10) 0.5521(6) 0.7214(8) 0.048(3) Uani 1 1 d . . . . .
H10A H 0.721510 0.563857 0.769574 0.073 Uiso 1 1 calc R U . . .
H10B H 0.812144 0.537384 0.743345 0.073 Uiso 1 1 calc R U . . .
H10C H 0.704391 0.515131 0.688038 0.073 Uiso 1 1 calc R U . . .
C22 C 0.4358(10) 0.4043(7) 0.4199(9) 0.052(3) Uani 1 1 d . . . . .
H22 H 0.415959 0.369538 0.450853 0.062 Uiso 1 1 calc R U . . .
C37 C 0.6206(9) 0.6852(8) 0.8267(9) 0.047(3) Uani 1 1 d . . . . .
H37 H 0.624283 0.645031 0.859916 0.056 Uiso 1 1 calc R U . . .
C1 C 0.6515(8) 0.8550(6) 0.3963(7) 0.034(2) Uani 1 1 d . . . . .
C32 C 0.2556(9) 0.5784(6) 0.5314(10) 0.052(4) Uani 1 1 d . . . . .
H32 H 0.207129 0.543943 0.518984 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5289(9) 0.5057(5) 0.4202(8) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.8007(9) 0.8433(6) 0.5993(7) 0.040(3) Uani 1 1 d . . . . .
C20 C 0.4324(13) 0.4559(6) 0.2860(9) 0.063(4) Uani 1 1 d . . . . .
H20 H 0.411641 0.455677 0.225052 0.075 Uiso 1 1 calc R U . . .
N3 N 0.7741(7) 0.7292(5) 0.6392(6) 0.0310(18) Uani 1 1 d . . . . .
C33 C 0.2583(9) 0.6265(6) 0.5929(9) 0.047(3) Uani 1 1 d . . . . .
H33 H 0.212904 0.624623 0.623448 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5086(10) 0.9295(8) 0.1805(8) 0.057(4) Uani 1 1 d D . . . .
H16 H 0.453978 0.917997 0.132539 0.068 Uiso 0.72(3) 1 calc R U P A 1
H16A H 0.472466 0.912628 0.125375 0.068 Uiso 0.28(3) 1 calc R U P A 2
C21 C 0.4004(13) 0.4057(8) 0.3303(11) 0.066(4) Uani 1 1 d . . . . .
H21 H 0.354624 0.372610 0.299817 0.079 Uiso 1 1 calc R U . . .
C42 C 0.3522(9) 0.8509(5) 0.5881(8) 0.038(2) Uani 1 1 d . . . . .
H42 H 0.333394 0.823817 0.627979 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8579(14) 0.5960(8) 0.3218(10) 0.067(4) Uani 1 1 d . . . . .
H28A H 0.828729 0.559432 0.345981 0.101 Uiso 1 1 calc R U . . .
H28B H 0.905027 0.576394 0.297170 0.101 Uiso 1 1 calc R U . . .
H28C H 0.807004 0.619673 0.276810 0.101 Uiso 1 1 calc R U . . .
C45 C 0.4060(10) 0.9312(5) 0.4724(7) 0.042(3) Uani 1 1 d . . . . .
H45 H 0.424399 0.959254 0.433202 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8205(9) 0.7894(5) 0.6662(8) 0.034(2) Uani 1 1 d . . . . .
C36 C 0.5625(9) 0.6872(7) 0.7451(8) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.525940 0.647773 0.721239 0.044 Uiso 1 1 calc R U . . .
C43 C 0.3063(10) 0.9128(6) 0.5614(9) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.256676 0.928172 0.582939 0.055 Uiso 1 1 calc R U . . .
C39 C 0.6701(14) 0.8005(9) 0.8125(11) 0.062(4) Uani 1 1 d . . . . .
H39 H 0.707156 0.839793 0.835990 0.074 Uiso 1 1 calc R U . . .
C44 C 0.3331(11) 0.9514(7) 0.5038(10) 0.045(4) Uani 1 1 d . . . . .
H44 H 0.300703 0.993363 0.484847 0.054 Uiso 1 1 calc R U . . .
O5 O 0.7658(10) 0.7092(5) 0.3848(9) 0.066(4) Uani 1 1 d . . . . .
C40 C 0.6114(10) 0.8009(6) 0.7298(9) 0.042(3) Uani 1 1 d . . . . .
H40 H 0.609913 0.840245 0.695772 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6739(15) 0.9599(8) 0.3189(12) 0.052(5) Uani 0.72(3) 1 d D . P A 1
H13 H 0.732493 0.968179 0.364252 0.062 Uiso 0.72(3) 1 calc R U P A 1
C4 C 0.8807(9) 0.7992(6) 0.7505(8) 0.037(3) Uani 1 1 d . . . . .
H4 H 0.913229 0.841311 0.768069 0.044 Uiso 1 1 calc R U . . .
C15 C 0.557(2) 0.9898(9) 0.1833(15) 0.076(12) Uani 0.72(3) 1 d D . P A 1
H15 H 0.529851 1.022514 0.139571 0.091 Uiso 0.72(3) 1 calc R U P A 1
C14 C 0.643(2) 1.0051(9) 0.2475(13) 0.072(8) Uani 0.72(3) 1 d D . P A 1
H14 H 0.679787 1.044239 0.243931 0.086 Uiso 0.72(3) 1 calc R U P A 1
C27 C 0.9393(15) 0.7090(7) 0.3504(14) 0.065(5) Uani 1 1 d . . . . .
H27A H 0.881252 0.734990 0.319009 0.097 Uiso 1 1 calc R U . . .
H27B H 0.972428 0.693543 0.310474 0.097 Uiso 1 1 calc R U . . .
H27C H 0.983083 0.738029 0.394535 0.097 Uiso 1 1 calc R U . . .
C26 C 0.9925(13) 0.6149(10) 0.4588(12) 0.058(4) Uani 1 1 d . . . . .
H26A H 1.030037 0.649961 0.497894 0.087 Uiso 1 1 calc R U . . .
H26B H 1.033972 0.591906 0.430768 0.087 Uiso 1 1 calc R U . . .
H26C H 0.968364 0.581473 0.491419 0.087 Uiso 1 1 calc R U . . .
C38 C 0.6764(10) 0.7431(9) 0.8632(8) 0.054(4) Uani 1 1 d . . . . .
H38 H 0.717361 0.742659 0.921272 0.065 Uiso 1 1 calc R U . . .
C13A C 0.623(5) 0.9714(13) 0.341(3) 0.052(5) Uani 0.28(3) 1 d D . P A 2
H13A H 0.653547 0.986467 0.398192 0.062 Uiso 0.28(3) 1 calc R U P A 2
C14A C 0.585(5) 1.0189(16) 0.273(3) 0.061(15) Uani 0.28(3) 1 d D . P A 2
H14A H 0.597742 1.066136 0.283719 0.073 Uiso 0.28(3) 1 calc R U P A 2
C15A C 0.529(8) 0.9971(18) 0.193(4) 0.076(12) Uani 0.28(3) 1 d D . P A 2
H15A H 0.504321 1.028696 0.147385 0.091 Uiso 0.28(3) 1 calc R U P A 2


_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 2.286(8) . ?
Dy1 O1 2.330(9) . ?
Dy1 N4 2.461(8) . ?
Dy1 O2 2.308(7) . ?
Dy1 O4 2.418(8) . ?
Dy1 N2 2.447(8) . ?
Dy1 N3 2.463(9) . ?
Dy1 O5 2.387(11) . ?
P1 O2 1.499(8) . ?
P1 C35 1.771(11) . ?
P1 C29 1.775(11) . ?
P1 C41 1.793(11) . ?
O3 C9 1.286(14) . ?
O1 C1 1.307(14) . ?
N4 N5 1.386(13) . ?
N4 C8 1.295(14) . ?
C30 H30 0.9500 . ?
C30 C29 1.428(17) . ?
C30 C31 1.394(19) . ?
N5 C9 1.336(13) . ?
O4 C24 1.245(13) . ?
N2 N1 1.409(12) . ?
N2 C2 1.291(14) . ?
C9 C18 1.486(16) . ?
C35 C36 1.402(17) . ?
C35 C40 1.394(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(16) . ?
C6 C5 1.369(19) . ?
C7 C8 1.463(17) . ?
C7 N3 1.336(15) . ?
C29 C34 1.392(16) . ?
C24 C25 1.521(16) . ?
C24 O5 1.262(17) . ?
C41 C46 1.410(15) . ?
C41 C42 1.393(15) . ?
C46 H46 0.9500 . ?
C46 C45 1.390(15) . ?
C8 C10 1.532(16) . ?
C5 H5 0.9500 . ?
C5 C4 1.365(17) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(17) . ?
C19 C20 1.38(2) . ?
C17 H17 0.9500 . ?
C17 C12 1.350(17) . ?
C17 C16 1.384(17) . ?
C23 H23 0.9500 . ?
C23 C22 1.41(2) . ?
C23 C18 1.35(2) . ?
C25 C28 1.54(2) . ?
C25 C27 1.537(17) . ?
C25 C26 1.48(2) . ?
C12 C1 1.499(14) . ?
C12 C13 1.42(2) . ?
C12 C13A 1.40(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C2 1.510(17) . ?
N1 C1 1.270(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.40(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.403(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.40(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.338(18) . ?
C37 C38 1.41(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.38(2) . ?
C2 C3 1.486(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(2) . ?
N3 C3 1.362(15) . ?
C33 H33 0.9500 . ?
C16 H16 0.9500 . ?
C16 H16A 0.9500 . ?
C16 C15 1.37(3) . ?
C16 C15A 1.36(3) . ?
C21 H21 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.389(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C44 1.38(2) . ?
C3 C4 1.395(18) . ?
C36 H36 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.36(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.35(2) . ?
C39 C38 1.39(2) . ?
C44 H44 0.9500 . ?
C40 H40 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.42(2) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.39(3) . ?
C14 H14 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 H38 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.42(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.38(4) . ?
C15A H15A 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
O3 Dy1 O1 101.0(3) . . ?
O3 Dy1 N4 65.1(3) . . ?
O3 Dy1 O2 86.4(3) . . ?
O3 Dy1 O4 92.7(3) . . ?
O3 Dy1 N2 164.9(3) . . ?
O3 Dy1 N3 129.6(3) . . ?
O3 Dy1 O5 88.7(4) . . ?
O1 Dy1 N4 157.2(3) . . ?
O1 Dy1 O4 124.7(3) . . ?
O1 Dy1 N2 64.0(3) . . ?
O1 Dy1 N3 126.2(3) . . ?
O1 Dy1 O5 73.2(4) . . ?
N4 Dy1 N3 64.5(3) . . ?
O2 Dy1 O1 80.3(3) . . ?
O2 Dy1 N4 80.8(3) . . ?
O2 Dy1 O4 154.4(3) . . ?
O2 Dy1 N2 89.2(3) . . ?
O2 Dy1 N3 85.5(3) . . ?
O2 Dy1 O5 151.6(3) . . ?
O4 Dy1 N4 75.7(3) . . ?
O4 Dy1 N2 97.5(3) . . ?
O4 Dy1 N3 75.5(3) . . ?
N2 Dy1 N4 128.3(3) . . ?
N2 Dy1 N3 64.2(3) . . ?
O5 Dy1 N4 122.0(3) . . ?
O5 Dy1 O4 53.7(3) . . ?
O5 Dy1 N2 88.4(4) . . ?
O5 Dy1 N3 118.5(4) . . ?
O2 P1 C35 112.2(5) . . ?
O2 P1 C29 111.4(5) . . ?
O2 P1 C41 108.2(5) . . ?
C35 P1 C29 107.7(5) . . ?
C35 P1 C41 108.8(5) . . ?
C29 P1 C41 108.5(5) . . ?
C9 O3 Dy1 120.9(7) . . ?
C1 O1 Dy1 118.4(7) . . ?
N5 N4 Dy1 118.9(6) . . ?
C8 N4 Dy1 122.2(7) . . ?
C8 N4 N5 118.8(9) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.1(14) . . ?
P1 O2 Dy1 159.4(5) . . ?
C9 N5 N4 109.2(9) . . ?
C24 O4 Dy1 92.3(7) . . ?
N1 N2 Dy1 119.3(7) . . ?
C2 N2 Dy1 123.8(7) . . ?
C2 N2 N1 116.6(9) . . ?
O3 C9 N5 125.8(10) . . ?
O3 C9 C18 118.4(9) . . ?
N5 C9 C18 115.6(10) . . ?
C36 C35 P1 123.2(9) . . ?
C40 C35 P1 119.8(9) . . ?
C40 C35 C36 116.6(11) . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.5(11) . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 122.2(10) . . ?
N3 C7 C6 121.4(11) . . ?
N3 C7 C8 116.3(9) . . ?
C30 C29 P1 117.4(10) . . ?
C34 C29 P1 123.6(8) . . ?
C34 C29 C30 119.0(11) . . ?
O4 C24 C25 121.9(10) . . ?
O4 C24 O5 120.1(11) . . ?
O5 C24 C25 117.9(11) . . ?
C46 C41 P1 117.1(8) . . ?
C42 C41 P1 124.7(8) . . ?
C42 C41 C46 118.1(10) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(10) . . ?
C45 C46 H46 119.8 . . ?
N4 C8 C7 116.2(10) . . ?
N4 C8 C10 121.6(11) . . ?
C7 C8 C10 122.1(10) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(11) . . ?
C4 C5 H5 120.2 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C20 C19 C18 121.3(13) . . ?
C12 C17 H17 118.8 . . ?
C12 C17 C16 122.4(13) . . ?
C16 C17 H17 118.8 . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C18 C23 C22 121.0(14) . . ?
C24 C25 C28 105.8(11) . . ?
C24 C25 C27 106.6(11) . . ?
C27 C25 C28 107.7(13) . . ?
C26 C25 C24 111.9(11) . . ?
C26 C25 C28 111.5(12) . . ?
C26 C25 C27 112.9(14) . . ?
C17 C12 C1 122.7(11) . . ?
C17 C12 C13 118.9(12) . . ?
C17 C12 C13A 115(2) . . ?
C13 C12 C1 117.3(12) . . ?
C13A C12 C1 115.2(18) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
C1 N1 N2 108.5(10) . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.1(12) . . ?
C32 C31 H31 120.4 . . ?
C29 C34 H34 119.8 . . ?
C29 C34 C33 120.5(12) . . ?
C33 C34 H34 119.8 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 119.0(15) . . ?
C21 C22 H22 120.5 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(14) . . ?
C38 C37 H37 120.2 . . ?
O1 C1 C12 115.4(10) . . ?
N1 C1 O1 127.6(10) . . ?
N1 C1 C12 117.0(10) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(11) . . ?
C33 C32 H32 119.4 . . ?
C19 C18 C9 118.4(11) . . ?
C23 C18 C9 122.1(11) . . ?
C23 C18 C19 119.4(12) . . ?
N2 C2 C11 125.4(10) . . ?
N2 C2 C3 115.4(10) . . ?
C3 C2 C11 119.1(10) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(13) . . ?
C21 C20 H20 120.2 . . ?
C7 N3 Dy1 120.5(8) . . ?
C7 N3 C3 118.4(10) . . ?
C3 N3 Dy1 121.0(8) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 119.9(13) . . ?
C32 C33 H33 120.0 . . ?
C17 C16 H16 121.0 . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 C17 118.0(14) . . ?
C15 C16 H16 121.0 . . ?
C15A C16 C17 119(2) . . ?
C15A C16 H16A 120.6 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.7(14) . . ?
C20 C21 H21 120.2 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.1(11) . . ?
C43 C42 H42 119.4 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C46 C45 H45 120.4 . . ?
C44 C45 C46 119.2(12) . . ?
C44 C45 H45 120.4 . . ?
N3 C3 C2 114.7(11) . . ?
N3 C3 C4 122.0(10) . . ?
C4 C3 C2 123.3(10) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.7(13) . . ?
C37 C36 H36 118.6 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(12) . . ?
C44 C43 H43 120.3 . . ?
C40 C39 H39 119.7 . . ?
C40 C39 C38 120.5(15) . . ?
C38 C39 H39 119.7 . . ?
C45 C44 H44 119.1 . . ?
C43 C44 C45 121.8(12) . . ?
C43 C44 H44 119.1 . . ?
C24 O5 Dy1 93.3(8) . . ?
C35 C40 H40 119.1 . . ?
C39 C40 C35 121.9(13) . . ?
C39 C40 H40 119.1 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(16) . . ?
C14 C13 H13 120.6 . . ?
C5 C4 C3 118.1(11) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C16 C15 H15 118.7 . . ?
C16 C15 C14 122.7(16) . . ?
C14 C15 H15 118.7 . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.5(18) . . ?
C15 C14 H14 121.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.6(13) . . ?
C39 C38 H38 120.7 . . ?
C12 C13A H13A 120.8 . . ?
C12 C13A C14A 118(3) . . ?
C14A C13A H13A 120.8 . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A C13A 121(3) . . ?
C15A C14A H14A 119.7 . . ?
C16 C15A C14A 119(3) . . ?
C16 C15A H15A 120.7 . . ?
C14A C15A H15A 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O3 C9 N5 -0.7(15) . . . . ?
Dy1 O3 C9 C18 174.1(7) . . . . ?
Dy1 O1 C1 C12 168.4(8) . . . . ?
Dy1 O1 C1 N1 -11.0(17) . . . . ?
Dy1 N4 N5 C9 1.7(11) . . . . ?
Dy1 N4 C8 C7 3.8(14) . . . . ?
Dy1 N4 C8 C10 -175.5(9) . . . . ?
Dy1 O4 C24 C25 -175.1(9) . . . . ?
Dy1 O4 C24 O5 7.2(13) . . . . ?
Dy1 N2 N1 C1 12.4(13) . . . . ?
Dy1 N2 C2 C11 173.5(10) . . . . ?
Dy1 N2 C2 C3 -9.7(15) . . . . ?
Dy1 N3 C3 C2 6.5(14) . . . . ?
Dy1 N3 C3 C4 -174.3(9) . . . . ?
P1 C35 C36 C37 174.8(10) . . . . ?
P1 C35 C40 C39 -175.7(13) . . . . ?
P1 C29 C34 C33 179.7(8) . . . . ?
P1 C41 C46 C45 176.5(9) . . . . ?
P1 C41 C42 C43 -176.1(10) . . . . ?
O3 C9 C18 C19 14.1(16) . . . . ?
O3 C9 C18 C23 -163.9(12) . . . . ?
N4 N5 C9 O3 -0.7(15) . . . . ?
N4 N5 C9 C18 -175.7(9) . . . . ?
C30 C29 C34 C33 -0.4(16) . . . . ?
C30 C31 C32 C33 -4.4(18) . . . . ?
O2 P1 C35 C36 -97.5(10) . . . . ?
O2 P1 C35 C40 74.3(11) . . . . ?
O2 P1 C29 C30 -1.7(10) . . . . ?
O2 P1 C29 C34 178.2(8) . . . . ?
O2 P1 C41 C46 -5.8(10) . . . . ?
O2 P1 C41 C42 170.8(9) . . . . ?
N5 N4 C8 C7 -178.2(9) . . . . ?
N5 N4 C8 C10 2.5(16) . . . . ?
N5 C9 C18 C19 -170.5(11) . . . . ?
N5 C9 C18 C23 11.4(16) . . . . ?
O4 C24 C25 C28 112.8(13) . . . . ?
O4 C24 C25 C27 -132.7(14) . . . . ?
O4 C24 C25 C26 -8.8(17) . . . . ?
O4 C24 O5 Dy1 -7.3(13) . . . . ?
N2 N1 C1 O1 -1.2(17) . . . . ?
N2 N1 C1 C12 179.4(10) . . . . ?
N2 C2 C3 N3 1.8(16) . . . . ?
N2 C2 C3 C4 -177.4(12) . . . . ?
C35 P1 O2 Dy1 11.5(15) . . . . ?
C35 P1 C29 C30 -125.1(9) . . . . ?
C35 P1 C29 C34 54.8(10) . . . . ?
C35 P1 C41 C46 116.3(8) . . . . ?
C35 P1 C41 C42 -67.1(11) . . . . ?
C6 C7 C8 N4 -178.4(11) . . . . ?
C6 C7 C8 C10 0.9(18) . . . . ?
C6 C7 N3 Dy1 174.9(9) . . . . ?
C6 C7 N3 C3 -0.6(17) . . . . ?
C6 C5 C4 C3 0.0(19) . . . . ?
C7 C6 C5 C4 0.6(19) . . . . ?
C7 N3 C3 C2 -178.0(10) . . . . ?
C7 N3 C3 C4 1.2(17) . . . . ?
C29 P1 O2 Dy1 -109.3(13) . . . . ?
C29 P1 C35 C36 25.4(11) . . . . ?
C29 P1 C35 C40 -162.8(10) . . . . ?
C29 P1 C41 C46 -126.8(8) . . . . ?
C29 P1 C41 C42 49.8(11) . . . . ?
C29 C30 C31 C32 5.1(17) . . . . ?
C29 C34 C33 C32 1.1(16) . . . . ?
C41 P1 O2 Dy1 131.5(13) . . . . ?
C41 P1 C35 C36 142.8(9) . . . . ?
C41 P1 C35 C40 -45.4(11) . . . . ?
C41 P1 C29 C30 117.3(9) . . . . ?
C41 P1 C29 C34 -62.8(10) . . . . ?
C41 C46 C45 C44 -0.5(17) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C46 C41 C42 C43 0.4(17) . . . . ?
C46 C45 C44 C43 1(2) . . . . ?
C8 N4 N5 C9 -176.4(10) . . . . ?
C8 C7 N3 Dy1 -3.2(13) . . . . ?
C8 C7 N3 C3 -178.7(10) . . . . ?
C5 C6 C7 C8 177.7(11) . . . . ?
C5 C6 C7 N3 -0.3(19) . . . . ?
C19 C20 C21 C22 -4(2) . . . . ?
C17 C12 C1 O1 4.7(18) . . . . ?
C17 C12 C1 N1 -175.8(13) . . . . ?
C17 C12 C13 C14 11(3) . . . . ?
C17 C12 C13A C14A -25(7) . . . . ?
C17 C16 C15 C14 7(4) . . . . ?
C17 C16 C15A C14A 3(13) . . . . ?
C23 C22 C21 C20 2(2) . . . . ?
C25 C24 O5 Dy1 174.9(9) . . . . ?
C12 C17 C16 C15 4(3) . . . . ?
C12 C17 C16 C15A -20(7) . . . . ?
C12 C13 C14 C15 0(4) . . . . ?
C12 C13A C14A C15A 10(11) . . . . ?
C11 C2 C3 N3 178.8(12) . . . . ?
C11 C2 C3 C4 -0.4(19) . . . . ?
N1 N2 C2 C11 0.7(18) . . . . ?
N1 N2 C2 C3 177.5(10) . . . . ?
C31 C30 C29 P1 177.2(9) . . . . ?
C31 C30 C29 C34 -2.7(16) . . . . ?
C31 C32 C33 C34 1.4(18) . . . . ?
C22 C23 C18 C9 175.4(12) . . . . ?
C22 C23 C18 C19 -3(2) . . . . ?
C1 C12 C13 C14 178.9(18) . . . . ?
C1 C12 C13A C14A -176(5) . . . . ?
C18 C19 C20 C21 3(2) . . . . ?
C18 C23 C22 C21 1(2) . . . . ?
C2 N2 N1 C1 -174.5(11) . . . . ?
C2 C3 C4 C5 178.3(12) . . . . ?
C20 C19 C18 C9 -177.6(12) . . . . ?
C20 C19 C18 C23 1(2) . . . . ?
N3 C7 C8 N4 -0.3(15) . . . . ?
N3 C7 C8 C10 179.0(11) . . . . ?
N3 C3 C4 C5 -0.9(19) . . . . ?
C16 C17 C12 C1 179.5(14) . . . . ?
C16 C17 C12 C13 -13(2) . . . . ?
C16 C17 C12 C13A 31(4) . . . . ?
C16 C15 C14 C13 -9(4) . . . . ?
C42 C41 C46 C45 -0.3(16) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C36 C35 C40 C39 -3(2) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
O5 C24 C25 C28 -69.4(14) . . . . ?
O5 C24 C25 C27 45.2(17) . . . . ?
O5 C24 C25 C26 169.0(13) . . . . ?
C40 C35 C36 C37 2.7(18) . . . . ?
C40 C39 C38 C37 0(3) . . . . ?
C13 C12 C1 O1 -162.9(14) . . . . ?
C13 C12 C1 N1 16.5(18) . . . . ?
C38 C37 C36 C35 -0.7(19) . . . . ?
C38 C39 C40 C35 2(3) . . . . ?
C13A C12 C1 O1 153(3) . . . . ?
C13A C12 C1 N1 -27(4) . . . . ?
C13A C14A C15A C16 2(15) . . . . ?

_smtbx_masks_special_details     ?
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 0.097 0.179 0.145 125.9 19.7 '1 ?'
2 0.097 -0.179 0.645 125.9 19.0 '1 ?'
3 0.597 0.321 0.645 125.9 19.0 '1 ?'
4 0.597 0.679 0.145 125.9 19.7 '1 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.401
_vrf_PLAT971_aj0424nw            
;
PROBLEM: Check Calcd Resid. Dens. 1.02Ang From Dy1 4.30 eA-3  
PROBLEM: Check Calcd Resid. Dens. 0.97Ang From Dy1 4.29 eA-3  
RESPONSE: The large residual density is around the heavy atom dysprosium, 
which might be caused by the improper absorption correction or the highly 
polarized electron densities. 
;
_vrf_PLAT972_aj0424nw            
;
PROBLEM: Check Calcd Resid. Dens. 0.87Ang From Dy1 -2.78 eA-3  
PROBLEM: Check Calcd Resid. Dens. 0.83Ang From Dy1 -2.55 eA-3
RESPONSE: The large residual density is around the heavy atom dysprosium, 
which might be caused by the improper absorption correction or the highly 
polarized electron densities. 
;
