# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_lfp-pjm-453aaa
_database_code_depnum_ccdc_archive 'CCDC 2044445'
loop_
_audit_author_name
_audit_author_address
'Hai-Ling Wang'
;Guangxi Normal University
China
;
_audit_update_record             
;
2020-11-15 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H34 Cl3 Dy N4 O3'
_chemical_formula_sum            'C31 H35 Cl3 Dy N4 O3'
_chemical_formula_weight         780.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.4692(5)
_cell_length_b                   11.6044(5)
_cell_length_c                   13.4774(5)
_cell_angle_alpha                79.557(3)
_cell_angle_beta                 69.062(4)
_cell_angle_gamma                73.811(4)
_cell_volume                     1602.21(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7490
_cell_measurement_theta_min      3.5990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bloke
_exptl_crystal_F_000             780
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21440
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.014
_diffrn_reflns_theta_min         3.297
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  88.00   1.00    4.00    --   17.77  77.00-180.00  100
  2  ω    -20.00  60.00   1.00    4.00    --   17.77 -99.00  60.00   80
  3  ω    -90.00  10.00   1.00    4.00    --  -19.72 -77.00 -90.00  100
  4  ω    -96.00 -34.00   1.00    4.00    --  -19.72 178.00  30.00   62
  5  ω    -41.00  49.00   1.00    4.00    --  -19.72  57.00  60.00   90
  6  ω    -92.00   6.00   1.00    4.00    --  -19.72 -38.00 -90.00   98
  7  ω    -89.00 -62.00   1.00    4.00    --  -19.72 -57.00  30.00   27
  8  ω    -41.00  49.00   1.00    4.00    --  -19.72  57.00 -90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0159961000
_diffrn_orient_matrix_UB_12      -0.0495426000
_diffrn_orient_matrix_UB_13      -0.0302510000
_diffrn_orient_matrix_UB_21      -0.0653848000
_diffrn_orient_matrix_UB_22      -0.0029309000
_diffrn_orient_matrix_UB_23      0.0186526000
_diffrn_orient_matrix_UB_31      -0.0102606000
_diffrn_orient_matrix_UB_32      0.0402704000
_diffrn_orient_matrix_UB_33      -0.0440316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5984
_reflns_number_total             7558
_reflns_odcompleteness_completeness 99.77
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.059
_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)+(0.0280P)²+0.7832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C8(H8A,H8B), C24(H24A,H24B), C12(H12A,H12B), N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C5(H5), C19(H19), C27(H27), C3(H3), C7(H7), C14(H14), C17(H17),
 C15(H15), C29(H29), C2(H2), C30(H30)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.04991(2) 0.63375(2) 0.30175(2) 0.04229(7) Uani 1 1 d . . . . .
Cl3 Cl -0.40675(13) 1.19679(12) 0.57125(12) 0.0766(4) Uani 1 1 d . . . . .
Cl2 Cl 0.50208(13) 0.93472(12) -0.19076(11) 0.0797(4) Uani 1 1 d . . . . .
Cl1 Cl -0.00298(17) 0.02216(13) 0.19116(13) 0.0915(5) Uani 1 1 d . . . . .
N4 N 0.0604(3) 0.6743(3) 0.1106(3) 0.0399(7) Uani 1 1 d . . . . .
O1 O -0.0454(3) 0.4832(2) 0.3351(2) 0.0516(7) Uani 1 1 d . . . . .
N3 N -0.1750(3) 0.7415(3) 0.3012(3) 0.0421(8) Uani 1 1 d . . . . .
N1 N 0.2217(3) 0.4467(3) 0.2348(3) 0.0427(8) Uani 1 1 d . . . . .
O3 O 0.1984(3) 0.7354(3) 0.2214(2) 0.0534(7) Uani 1 1 d . . . . .
C26 C 0.2388(4) 0.7759(3) 0.0340(3) 0.0451(10) Uani 1 1 d . . . . .
O2 O -0.0377(3) 0.7455(3) 0.4374(2) 0.0629(9) Uani 1 1 d . . . . .
C25 C 0.1377(4) 0.7256(4) 0.0327(3) 0.0452(9) Uani 1 1 d . . . . .
H25 H 0.1272 0.7311 -0.0334 0.054 Uiso 1 1 calc R . . . .
C20 C -0.2310(4) 0.6903(4) 0.2424(3) 0.0449(9) Uani 1 1 d . . . . .
H20A H -0.3215 0.7293 0.2602 0.054 Uiso 1 1 calc R . . . .
H20B H -0.2243 0.6055 0.2668 0.054 Uiso 1 1 calc R . . . .
C8 C 0.3547(4) 0.4518(4) 0.2156(4) 0.0508(11) Uani 1 1 d . . . . .
H8A H 0.3680 0.5288 0.1772 0.061 Uiso 1 1 calc R . . . .
H8B H 0.4123 0.3892 0.1704 0.061 Uiso 1 1 calc R . . . .
C23 C -0.1700(4) 0.7018(3) 0.1207(3) 0.0418(9) Uani 1 1 d . . . . .
C6 C 0.0875(4) 0.3114(3) 0.2426(3) 0.0422(9) Uani 1 1 d . . . . .
C5 C 0.0945(4) 0.2003(4) 0.2105(3) 0.0512(10) Uani 1 1 d . . . . .
H5 H 0.1739 0.1541 0.1735 0.061 Uiso 1 1 calc R . . . .
C13 C -0.1206(4) 0.8455(4) 0.4648(3) 0.0466(10) Uani 1 1 d . . . . .
C1 C -0.0318(4) 0.3804(4) 0.3004(3) 0.0446(10) Uani 1 1 d . . . . .
C31 C 0.2665(4) 0.7756(3) 0.1282(4) 0.0472(10) Uani 1 1 d . . . . .
C16 C -0.2986(4) 1.0611(4) 0.5312(3) 0.0503(10) Uani 1 1 d . . . . .
C24 C -0.0311(4) 0.6297(4) 0.0833(3) 0.0438(9) Uani 1 1 d . . . . .
H24A H -0.0281 0.5470 0.1139 0.053 Uiso 1 1 calc R . . . .
H24B H -0.0033 0.6293 0.0063 0.053 Uiso 1 1 calc R . . . .
C18 C -0.2250(4) 0.8934(4) 0.4250(3) 0.0427(9) Uani 1 1 d . . . . .
C19 C -0.2491(4) 0.8316(4) 0.3525(3) 0.0456(10) Uani 1 1 d . . . . .
H19 H -0.3283 0.8612 0.3420 0.055 Uiso 1 1 calc R . . . .
C27 C 0.3120(4) 0.8264(4) -0.0636(4) 0.0526(11) Uani 1 1 d . . . . .
H27 H 0.2908 0.8301 -0.1248 0.063 Uiso 1 1 calc R . . . .
C4 C -0.0137(5) 0.1589(4) 0.2327(4) 0.0570(12) Uani 1 1 d . . . . .
C3 C -0.1311(5) 0.2254(4) 0.2883(4) 0.0630(13) Uani 1 1 d . . . . .
H3 H -0.2044 0.1972 0.3032 0.076 Uiso 1 1 calc R . . . .
C11 C 0.3904(4) 0.4361(4) 0.3178(4) 0.0536(11) Uani 1 1 d . . . . .
C28 C 0.4133(4) 0.8698(4) -0.0696(4) 0.0541(11) Uani 1 1 d . . . . .
C22 C -0.2454(4) 0.6457(4) 0.0765(4) 0.0575(12) Uani 1 1 d . . . . .
H22A H -0.2363 0.5619 0.1019 0.086 Uiso 1 1 calc GR . . . .
H22B H -0.2126 0.6535 -0.0001 0.086 Uiso 1 1 calc GR . . . .
H22C H -0.3345 0.6865 0.0999 0.086 Uiso 1 1 calc GR . . . .
C7 C 0.2075(4) 0.3467(4) 0.2192(3) 0.0448(9) Uani 1 1 d . . . . .
H7 H 0.2824 0.2901 0.1896 0.054 Uiso 1 1 calc R . . . .
C14 C -0.1113(4) 0.9110(4) 0.5391(3) 0.0544(11) Uani 1 1 d . . . . .
H14 H -0.0445 0.8814 0.5674 0.065 Uiso 1 1 calc R . . . .
C17 C -0.3134(4) 1.0002(4) 0.4601(3) 0.0461(10) Uani 1 1 d . . . . .
H17 H -0.3828 1.0301 0.4350 0.055 Uiso 1 1 calc R . . . .
C15 C -0.1977(4) 1.0173(4) 0.5712(3) 0.0555(11) Uani 1 1 d . . . . .
H15 H -0.1881 1.0592 0.6193 0.067 Uiso 1 1 calc R . . . .
C21 C -0.1792(5) 0.8346(4) 0.0788(4) 0.0589(12) Uani 1 1 d . . . . .
H21A H -0.2677 0.8773 0.0982 0.088 Uiso 1 1 calc GR . . . .
H21B H -0.1416 0.8411 0.0026 0.088 Uiso 1 1 calc GR . . . .
H21C H -0.1341 0.8689 0.1094 0.088 Uiso 1 1 calc GR . . . .
C29 C 0.4453(5) 0.8650(4) 0.0201(4) 0.0658(14) Uani 1 1 d . . . . .
H29 H 0.5165 0.8922 0.0148 0.079 Uiso 1 1 calc R . . . .
C12 C 0.3154(6) 0.5381(5) 0.3856(5) 0.0858(18) Uani 1 1 d . . . . .
H12A H 0.3454 0.5264 0.4463 0.103 Uiso 1 1 calc R . . . .
H12B H 0.3352 0.6120 0.3445 0.103 Uiso 1 1 calc R . . . .
C2 C -0.1410(4) 0.3339(4) 0.3224(4) 0.0569(12) Uani 1 1 d . . . . .
H2 H -0.2212 0.3774 0.3606 0.068 Uiso 1 1 calc R . . . .
C30 C 0.3734(5) 0.8203(4) 0.1181(4) 0.0627(13) Uani 1 1 d . . . . .
H30 H 0.3955 0.8196 0.1783 0.075 Uiso 1 1 calc R . . . .
C10 C 0.5286(5) 0.4420(7) 0.2847(6) 0.113(2) Uani 1 1 d . . . . .
H10A H 0.5820 0.3752 0.2442 0.169 Uiso 1 1 calc GR . . . .
H10B H 0.5521 0.4383 0.3470 0.169 Uiso 1 1 calc GR . . . .
H10C H 0.5400 0.5161 0.2416 0.169 Uiso 1 1 calc GR . . . .
N2 N 0.1791(4) 0.5549(5) 0.4249(3) 0.1013(19) Uani 1 1 d . . . . .
H2A H 0.1490 0.6045 0.4763 0.122 Uiso 1 1 calc R . . . .
H2B H 0.1624 0.4840 0.4557 0.122 Uiso 1 1 calc R . . . .
C9 C 0.3754(7) 0.3162(5) 0.3783(5) 0.105(2) Uani 1 1 d . . . . .
H9A H 0.2869 0.3127 0.4016 0.157 Uiso 1 1 calc GR . . . .
H9B H 0.4032 0.3059 0.4393 0.157 Uiso 1 1 calc GR . . . .
H9C H 0.4266 0.2531 0.3329 0.157 Uiso 1 1 calc GR . . . .


_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 N4 2.498(3) . ?
Dy1 O1 2.209(3) . ?
Dy1 N3 2.536(3) . ?
Dy1 N1 2.542(3) . ?
Dy1 O3 2.192(3) . ?
Dy1 O2 2.203(3) . ?
Dy1 N2 2.498(4) . ?
Cl3 C16 1.747(4) . ?
Cl2 C28 1.751(5) . ?
Cl1 C4 1.735(5) . ?
N4 C25 1.283(5) . ?
N4 C24 1.467(5) . ?
O1 C1 1.308(5) . ?
N3 C20 1.463(5) . ?
N3 C19 1.281(5) . ?
N1 C8 1.470(5) . ?
N1 C7 1.279(5) . ?
O3 C31 1.302(5) . ?
C26 C25 1.443(5) . ?
C26 C31 1.414(6) . ?
C26 C27 1.408(6) . ?
O2 C13 1.295(5) . ?
C20 C23 1.533(5) . ?
C8 C11 1.539(6) . ?
C23 C24 1.526(5) . ?
C23 C22 1.533(5) . ?
C23 C21 1.530(6) . ?
C6 C5 1.406(5) . ?
C6 C1 1.405(5) . ?
C6 C7 1.456(5) . ?
C5 C4 1.369(6) . ?
C13 C18 1.418(5) . ?
C13 C14 1.410(6) . ?
C1 C2 1.415(5) . ?
C31 C30 1.415(6) . ?
C16 C17 1.369(5) . ?
C16 C15 1.380(6) . ?
C18 C19 1.450(5) . ?
C18 C17 1.399(5) . ?
C27 C28 1.362(6) . ?
C4 C3 1.371(7) . ?
C3 C2 1.378(6) . ?
C11 C12 1.496(7) . ?
C11 C10 1.504(6) . ?
C11 C9 1.502(6) . ?
C28 C29 1.372(7) . ?
C14 C15 1.377(6) . ?
C29 C30 1.380(6) . ?
C12 N2 1.427(7) . ?

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
N4 Dy1 N3 73.58(10) . . ?
N4 Dy1 N1 82.67(10) . . ?
O1 Dy1 N4 94.51(10) . . ?
O1 Dy1 N3 77.64(10) . . ?
O1 Dy1 N1 72.24(10) . . ?
O1 Dy1 N2 97.57(16) . . ?
N3 Dy1 N1 139.73(10) . . ?
O3 Dy1 N4 73.50(10) . . ?
O3 Dy1 O1 157.21(11) . . ?
O3 Dy1 N3 115.78(10) . . ?
O3 Dy1 N1 86.80(11) . . ?
O3 Dy1 O2 92.84(12) . . ?
O3 Dy1 N2 82.98(15) . . ?
O2 Dy1 N4 133.02(10) . . ?
O2 Dy1 O1 109.18(12) . . ?
O2 Dy1 N3 72.85(10) . . ?
O2 Dy1 N1 142.51(10) . . ?
O2 Dy1 N2 73.00(12) . . ?
N2 Dy1 N4 144.62(12) . . ?
N2 Dy1 N3 141.56(12) . . ?
N2 Dy1 N1 69.75(13) . . ?
C25 N4 Dy1 128.6(3) . . ?
C25 N4 C24 115.7(3) . . ?
C24 N4 Dy1 115.6(2) . . ?
C1 O1 Dy1 141.1(3) . . ?
C20 N3 Dy1 116.8(2) . . ?
C19 N3 Dy1 127.2(3) . . ?
C19 N3 C20 115.8(3) . . ?
C8 N1 Dy1 116.0(2) . . ?
C7 N1 Dy1 128.5(3) . . ?
C7 N1 C8 115.4(3) . . ?
C31 O3 Dy1 143.4(3) . . ?
C31 C26 C25 122.7(4) . . ?
C27 C26 C25 117.6(4) . . ?
C27 C26 C31 119.8(4) . . ?
C13 O2 Dy1 140.0(3) . . ?
N4 C25 C26 128.6(4) . . ?
N3 C20 C23 115.5(3) . . ?
N1 C8 C11 114.1(3) . . ?
C20 C23 C22 106.4(3) . . ?
C24 C23 C20 112.7(3) . . ?
C24 C23 C22 106.2(3) . . ?
C24 C23 C21 110.6(3) . . ?
C21 C23 C20 110.1(3) . . ?
C21 C23 C22 110.7(3) . . ?
C5 C6 C7 117.6(4) . . ?
C1 C6 C5 119.8(4) . . ?
C1 C6 C7 122.5(4) . . ?
C4 C5 C6 121.1(4) . . ?
O2 C13 C18 122.9(4) . . ?
O2 C13 C14 120.2(4) . . ?
C14 C13 C18 116.8(4) . . ?
O1 C1 C6 123.2(4) . . ?
O1 C1 C2 119.5(4) . . ?
C6 C1 C2 117.3(4) . . ?
O3 C31 C26 122.5(4) . . ?
O3 C31 C30 120.2(4) . . ?
C26 C31 C30 117.4(4) . . ?
C17 C16 Cl3 120.1(3) . . ?
C17 C16 C15 120.8(4) . . ?
C15 C16 Cl3 119.1(3) . . ?
N4 C24 C23 115.3(3) . . ?
C13 C18 C19 122.2(4) . . ?
C17 C18 C13 120.2(4) . . ?
C17 C18 C19 117.5(4) . . ?
N3 C19 C18 128.2(4) . . ?
C28 C27 C26 120.9(4) . . ?
C5 C4 Cl1 120.3(4) . . ?
C5 C4 C3 120.0(4) . . ?
C3 C4 Cl1 119.7(4) . . ?
C4 C3 C2 120.4(4) . . ?
C12 C11 C8 111.5(4) . . ?
C12 C11 C10 105.9(4) . . ?
C12 C11 C9 112.0(5) . . ?
C10 C11 C8 107.5(4) . . ?
C9 C11 C8 110.7(4) . . ?
C9 C11 C10 109.0(5) . . ?
C27 C28 Cl2 120.6(4) . . ?
C27 C28 C29 120.1(4) . . ?
C29 C28 Cl2 119.3(4) . . ?
N1 C7 C6 127.5(4) . . ?
C15 C14 C13 122.3(4) . . ?
C16 C17 C18 120.5(4) . . ?
C14 C15 C16 119.4(4) . . ?
C28 C29 C30 120.9(4) . . ?
N2 C12 C11 117.0(5) . . ?
C3 C2 C1 121.5(4) . . ?
C29 C30 C31 120.8(5) . . ?
C12 N2 Dy1 120.5(3) . . ?

_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 1.712
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_lfp-pjm-444-1aaa
_database_code_depnum_ccdc_archive 'CCDC 2044444'
loop_
_audit_author_name
_audit_author_address
'Hai-Ling Wang'
;Guangxi Normal University
China
;
_audit_update_record             
;
2020-11-15 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H37 Dy N4 O3'
_chemical_formula_sum            'C31 H37 Dy N4 O3'
_chemical_formula_weight         676.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.8652(4)
_cell_length_b                   11.7883(4)
_cell_length_c                   13.6002(6)
_cell_angle_alpha                113.151(4)
_cell_angle_beta                 105.580(4)
_cell_angle_gamma                98.522(3)
_cell_volume                     1478.12(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0130
_cell_measurement_theta_min      3.7940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bloke
_exptl_crystal_F_000             682
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19598
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.823
_diffrn_reflns_theta_min         3.336
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  60.00   1.00    2.50    --   17.77 -99.00 -90.00   80
  2  ω    -88.00   2.00   1.00    2.50    --  -19.57 -57.00  90.00   90
  3  ω    -90.00  10.00   1.00    2.50    --  -19.57 -77.00   0.00  100
  4  ω    -93.00  53.00   1.00    2.50    --  -19.57   0.00-180.00  146
  5  ω    -45.00  53.00   1.00    2.50    --  -19.57  38.00-120.00   98
  6  ω    -88.00 -59.00   1.00    2.50    --  -19.57 -57.00-150.00   29
  7  ω    -41.00  49.00   1.00    2.50    --  -19.57  57.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0376461000
_diffrn_orient_matrix_UB_12      0.0047121000
_diffrn_orient_matrix_UB_13      0.0360048000
_diffrn_orient_matrix_UB_21      0.0552178000
_diffrn_orient_matrix_UB_22      0.0484178000
_diffrn_orient_matrix_UB_23      0.0474529000
_diffrn_orient_matrix_UB_31      -0.0231860000
_diffrn_orient_matrix_UB_32      0.0479466000
_diffrn_orient_matrix_UB_33      -0.0121038000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6132
_reflns_number_total             6953
_reflns_odcompleteness_completeness 99.79
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.874
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.068
_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)+(0.0218P)²+0.7472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C18(H18a,H18b), C11(H11a,H11b), C8(H8a,H8b), C22(H22a,H22b)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C17(H17), C23(H23), C28(H28), C27(H27), C5(H5), C16(H16), C25(H25),
 C26(H26), C13(H13), C2(H2), C4(H4), C15(H15), C14(H14), C3(H3)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C20(H20a,H20b,H20c), C9(H9a,H9b,H9c), C21(H21a,H21b,H21c)
;
_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 0.48825(2) 0.76450(2) 0.35479(2) 0.03174(6) Uani 1 1 d . . . . .
O3 O 0.2995(2) 0.6190(2) 0.2364(2) 0.0444(6) Uani 1 1 d . . . . .
O1 O 0.6876(2) 0.8686(2) 0.48972(19) 0.0402(5) Uani 1 1 d . . . . .
O2 O 0.4244(2) 0.9050(2) 0.29708(19) 0.0420(6) Uani 1 1 d . . . . .
N1 N 0.3640(3) 0.8666(3) 0.4793(2) 0.0370(6) Uani 1 1 d . . . . .
H1A H 0.421311 0.909940 0.551308 0.044 Uiso 1 1 calc R . . . .
H1B H 0.334655 0.923627 0.459064 0.044 Uiso 1 1 calc R . . . .
N2 N 0.5013(3) 0.6867(2) 0.5034(2) 0.0322(6) Uani 1 1 d . . . . .
N3 N 0.5430(3) 0.5595(3) 0.2667(2) 0.0339(6) Uani 1 1 d . . . . .
N4 N 0.6184(3) 0.7862(3) 0.2340(2) 0.0381(6) Uani 1 1 d . . . . .
C7 C 0.6051(3) 0.7005(3) 0.5833(3) 0.0356(7) Uani 1 1 d . . . . .
H7 H 0.591604 0.660056 0.627615 0.043 Uiso 1 1 calc R . . . .
C18 C 0.6860(3) 0.5717(3) 0.2967(3) 0.0397(8) Uani 1 1 d . . . . .
H18A H 0.699042 0.487715 0.282119 0.048 Uiso 1 1 calc R . . . .
H18B H 0.731075 0.628246 0.378037 0.048 Uiso 1 1 calc R . . . .
C11 C 0.2496(3) 0.7791(4) 0.4767(3) 0.0412(8) Uani 1 1 d . . . . .
H11A H 0.196486 0.718749 0.397507 0.049 Uiso 1 1 calc R . . . .
H11B H 0.194221 0.829280 0.508173 0.049 Uiso 1 1 calc R . . . .
C29 C 0.3894(3) 0.9001(3) 0.1948(3) 0.0363(7) Uani 1 1 d . . . . .
C6 C 0.7412(3) 0.7712(3) 0.6133(3) 0.0361(7) Uani 1 1 d . . . . .
C8 C 0.3730(3) 0.6169(3) 0.4954(3) 0.0368(7) Uani 1 1 d . . . . .
H8A H 0.389191 0.566635 0.536934 0.044 Uiso 1 1 calc R . . . .
H8B H 0.322026 0.557076 0.415623 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2450(3) 0.4968(3) 0.1672(3) 0.0376(8) Uani 1 1 d . . . . .
C22 C 0.7504(3) 0.7634(4) 0.2579(3) 0.0430(8) Uani 1 1 d . . . . .
H22A H 0.802836 0.817814 0.338521 0.052 Uiso 1 1 calc R . . . .
H22B H 0.794854 0.790333 0.214406 0.052 Uiso 1 1 calc R . . . .
C24 C 0.4627(3) 0.8587(3) 0.1222(3) 0.0382(8) Uani 1 1 d . . . . .
C00I C 0.2880(3) 0.7034(3) 0.5427(3) 0.0379(8) Uani 1 1 d . . . . .
C17 C 0.4645(4) 0.4462(3) 0.2025(3) 0.0379(8) Uani 1 1 d . . . . .
H17 H 0.504633 0.380032 0.186302 0.045 Uiso 1 1 calc R . . . .
C19 C 0.7506(3) 0.6244(4) 0.2303(3) 0.0429(8) Uani 1 1 d . . . . .
C1 C 0.7766(3) 0.8562(3) 0.5687(3) 0.0382(8) Uani 1 1 d . . . . .
C00M C 0.3196(3) 0.4075(3) 0.1512(3) 0.0372(8) Uani 1 1 d . . . . .
C23 C 0.5819(4) 0.8204(4) 0.1554(3) 0.0428(8) Uani 1 1 d . . . . .
H23 H 0.638071 0.820830 0.114562 0.051 Uiso 1 1 calc R . . . .
C28 C 0.2800(4) 0.9420(3) 0.1562(3) 0.0431(8) Uani 1 1 d . . . . .
H28 H 0.230598 0.970101 0.202494 0.052 Uiso 1 1 calc R . . . .
C27 C 0.2448(4) 0.9425(4) 0.0523(3) 0.0491(9) Uani 1 1 d . . . . .
H27 H 0.171209 0.969683 0.028604 0.059 Uiso 1 1 calc R . . . .
C10 C 0.3606(4) 0.7933(4) 0.6705(3) 0.0493(9) Uani 1 1 d . . . . .
H10A H 0.444360 0.846500 0.682064 0.074 Uiso 1 1 calc GR . . . .
H10B H 0.376308 0.743136 0.711170 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.306959 0.846719 0.698439 0.074 Uiso 1 1 calc GR . . . .
C5 C 0.8411(4) 0.7611(4) 0.6968(3) 0.0487(9) Uani 1 1 d . . . . .
H5 H 0.817772 0.706198 0.726929 0.058 Uiso 1 1 calc R . . . .
C16 C 0.2546(4) 0.2757(4) 0.0766(3) 0.0499(9) Uani 1 1 d . . . . .
H16 H 0.303895 0.216704 0.067536 0.060 Uiso 1 1 calc R . . . .
C25 C 0.4243(4) 0.8631(4) 0.0182(3) 0.0512(10) Uani 1 1 d . . . . .
H25 H 0.473786 0.837907 -0.028630 0.061 Uiso 1 1 calc R . . . .
C26 C 0.3168(4) 0.9031(4) -0.0183(4) 0.0585(11) Uani 1 1 d . . . . .
H26 H 0.292647 0.903769 -0.089062 0.070 Uiso 1 1 calc R . . . .
C20 C 0.6848(4) 0.5369(4) 0.1018(3) 0.0597(11) Uani 1 1 d . . . . .
H20A H 0.685780 0.450235 0.086165 0.090 Uiso 1 1 calc GR . . . .
H20B H 0.732878 0.565955 0.062336 0.090 Uiso 1 1 calc GR . . . .
H20C H 0.594281 0.539243 0.076023 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.1073(4) 0.4490(4) 0.1040(3) 0.0522(10) Uani 1 1 d . . . . .
H13 H 0.055437 0.505766 0.112292 0.063 Uiso 1 1 calc R . . . .
C2 C 0.9109(4) 0.9253(4) 0.6108(3) 0.0528(10) Uani 1 1 d . . . . .
H2 H 0.936561 0.981568 0.582755 0.063 Uiso 1 1 calc R . . . .
C9 C 0.1573(4) 0.6122(4) 0.5236(4) 0.0579(11) Uani 1 1 d . . . . .
H9A H 0.100052 0.661721 0.550280 0.087 Uiso 1 1 calc GR . . . .
H9B H 0.176887 0.563598 0.565349 0.087 Uiso 1 1 calc GR . . . .
H9C H 0.113475 0.554332 0.443431 0.087 Uiso 1 1 calc GR . . . .
C4 C 0.9719(4) 0.8296(4) 0.7354(4) 0.0611(12) Uani 1 1 d . . . . .
H4 H 1.036849 0.820354 0.789866 0.073 Uiso 1 1 calc R . . . .
C15 C 0.1199(5) 0.2337(4) 0.0173(4) 0.0635(12) Uani 1 1 d . . . . .
H15 H 0.077921 0.146688 -0.031614 0.076 Uiso 1 1 calc R . . . .
C14 C 0.0474(4) 0.3210(4) 0.0305(4) 0.0658(12) Uani 1 1 d . . . . .
H14 H -0.043748 0.292743 -0.011016 0.079 Uiso 1 1 calc R . . . .
C21 C 0.8980(4) 0.6275(5) 0.2709(4) 0.0662(12) Uani 1 1 d . . . . .
H21A H 0.937023 0.676475 0.352810 0.099 Uiso 1 1 calc GR . . . .
H21B H 0.944765 0.666779 0.236428 0.099 Uiso 1 1 calc GR . . . .
H21C H 0.904328 0.541189 0.248866 0.099 Uiso 1 1 calc GR . . . .
C3 C 1.0056(4) 0.9125(4) 0.6921(4) 0.0646(12) Uani 1 1 d . . . . .
H3 H 1.093993 0.960463 0.718532 0.078 Uiso 1 1 calc R . . . .


_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 2.180(2) . ?
Dy1 O1 2.207(2) . ?
Dy1 O2 2.216(2) . ?
Dy1 N1 2.499(3) . ?
Dy1 N2 2.508(3) . ?
Dy1 N3 2.482(3) . ?
Dy1 N4 2.497(3) . ?
O3 C12 1.301(4) . ?
O1 C1 1.310(4) . ?
O2 C29 1.315(4) . ?
N1 C11 1.476(4) . ?
N2 C7 1.275(4) . ?
N2 C8 1.464(4) . ?
N3 C18 1.466(4) . ?
N3 C17 1.272(4) . ?
N4 C22 1.473(4) . ?
N4 C23 1.273(4) . ?
C7 C6 1.446(5) . ?
C18 C19 1.531(5) . ?
C11 C00I 1.521(5) . ?
C29 C24 1.417(5) . ?
C29 C28 1.405(5) . ?
C6 C1 1.418(5) . ?
C6 C5 1.401(5) . ?
C8 C00I 1.546(4) . ?
C12 C00M 1.407(5) . ?
C12 C13 1.405(5) . ?
C22 C19 1.531(5) . ?
C24 C23 1.450(5) . ?
C24 C25 1.388(5) . ?
C00I C10 1.528(5) . ?
C00I C9 1.539(5) . ?
C17 C00M 1.457(5) . ?
C19 C20 1.524(5) . ?
C19 C21 1.538(5) . ?
C1 C2 1.398(5) . ?
C00M C16 1.411(5) . ?
C28 C27 1.363(5) . ?
C27 C26 1.383(5) . ?
C5 C4 1.369(5) . ?
C16 C15 1.369(6) . ?
C25 C26 1.367(5) . ?
C13 C14 1.368(5) . ?
C2 C3 1.367(5) . ?
C4 C3 1.378(6) . ?
C15 C14 1.372(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O1 163.64(9) . . ?
O3 Dy1 O2 90.45(9) . . ?
O3 Dy1 N1 87.34(9) . . ?
O3 Dy1 N2 92.73(9) . . ?
O3 Dy1 N3 73.58(9) . . ?
O3 Dy1 N4 105.95(9) . . ?
O1 Dy1 O2 105.84(9) . . ?
O1 Dy1 N1 95.05(9) . . ?
O1 Dy1 N2 73.19(8) . . ?
O1 Dy1 N3 95.06(9) . . ?
O1 Dy1 N4 80.70(9) . . ?
O2 Dy1 N1 75.83(8) . . ?
O2 Dy1 N2 144.52(8) . . ?
O2 Dy1 N3 135.65(8) . . ?
O2 Dy1 N4 73.72(8) . . ?
N1 Dy1 N2 69.04(8) . . ?
N3 Dy1 N1 141.54(9) . . ?
N3 Dy1 N2 78.67(8) . . ?
N3 Dy1 N4 71.66(9) . . ?
N4 Dy1 N1 146.70(9) . . ?
N4 Dy1 N2 138.20(8) . . ?
C12 O3 Dy1 143.8(2) . . ?
C1 O1 Dy1 140.8(2) . . ?
C29 O2 Dy1 130.6(2) . . ?
C11 N1 Dy1 116.5(2) . . ?
C7 N2 Dy1 127.9(2) . . ?
C7 N2 C8 117.3(3) . . ?
C8 N2 Dy1 114.81(19) . . ?
C18 N3 Dy1 114.7(2) . . ?
C17 N3 Dy1 128.9(2) . . ?
C17 N3 C18 116.3(3) . . ?
C22 N4 Dy1 118.1(2) . . ?
C23 N4 Dy1 125.1(2) . . ?
C23 N4 C22 116.8(3) . . ?
N2 C7 C6 128.0(3) . . ?
N3 C18 C19 113.8(3) . . ?
N1 C11 C00I 114.3(3) . . ?
O2 C29 C24 121.9(3) . . ?
O2 C29 C28 120.3(3) . . ?
C28 C29 C24 117.7(3) . . ?
C1 C6 C7 123.3(3) . . ?
C5 C6 C7 117.6(3) . . ?
C5 C6 C1 119.0(3) . . ?
N2 C8 C00I 114.6(3) . . ?
O3 C12 C00M 122.4(3) . . ?
O3 C12 C13 120.5(3) . . ?
C13 C12 C00M 117.1(3) . . ?
N4 C22 C19 115.9(3) . . ?
C29 C24 C23 122.7(3) . . ?
C25 C24 C29 118.6(3) . . ?
C25 C24 C23 118.5(3) . . ?
C11 C00I C8 112.2(3) . . ?
C11 C00I C10 111.0(3) . . ?
C11 C00I C9 106.7(3) . . ?
C10 C00I C8 110.4(3) . . ?
C10 C00I C9 109.9(3) . . ?
C9 C00I C8 106.4(3) . . ?
N3 C17 C00M 128.0(3) . . ?
C18 C19 C21 106.3(3) . . ?
C22 C19 C18 113.3(3) . . ?
C22 C19 C21 105.9(3) . . ?
C20 C19 C18 110.7(3) . . ?
C20 C19 C22 110.6(3) . . ?
C20 C19 C21 109.7(3) . . ?
O1 C1 C6 121.6(3) . . ?
O1 C1 C2 120.9(3) . . ?
C2 C1 C6 117.4(3) . . ?
C12 C00M C17 122.5(3) . . ?
C12 C00M C16 119.8(3) . . ?
C16 C00M C17 117.5(3) . . ?
N4 C23 C24 127.5(3) . . ?
C27 C28 C29 121.4(3) . . ?
C28 C27 C26 121.0(3) . . ?
C4 C5 C6 121.9(4) . . ?
C15 C16 C00M 120.8(4) . . ?
C26 C25 C24 122.7(4) . . ?
C25 C26 C27 118.4(4) . . ?
C14 C13 C12 121.7(4) . . ?
C3 C2 C1 121.9(4) . . ?
C5 C4 C3 118.9(4) . . ?
C16 C15 C14 119.5(4) . . ?
C13 C14 C15 121.0(4) . . ?
C2 C3 C4 120.9(4) . . ?

_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 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.744
####################################################################### 
# 
# 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_lfp-pjm-462aaa
_database_code_depnum_ccdc_archive 'CCDC 2044447'
loop_
_audit_author_name
_audit_author_address
'Hai-Ling Wang'
;Guangxi Normal University
China
;
_audit_update_record             
;
2020-11-15 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H43 Dy N4 O3'
_chemical_formula_sum            'C34 H43 Dy N4 O3'
_chemical_formula_weight         718.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.1259(12)
_cell_length_b                   11.5727(12)
_cell_length_c                   13.3782(15)
_cell_angle_alpha                83.724(9)
_cell_angle_beta                 81.585(9)
_cell_angle_gamma                78.314(9)
_cell_volume                     1663.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5530
_cell_measurement_theta_min      3.5650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bloke
_exptl_crystal_F_000             730
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.900
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  91.00   1.00   20.00    --   17.77  19.00  90.00  117
  2  ω    -12.00  88.00   1.00   20.00    --   17.77  77.00 -90.00  100
  3  ω    -20.00  60.00   1.00   20.00    --   17.77 -99.00  30.00   80
  4  ω     -4.00  87.00   1.00   20.00    --   17.77  57.00 150.00   91
  5  ω    -52.00  48.00   1.00   20.00    --   17.77 -77.00 150.00  100
  6  ω    -96.00 -34.00   1.00   20.00    --  -19.57 178.00  60.00   62
  7  ω     34.00  94.00   1.00   20.00    --   17.77-178.00   0.00   60
  8  ω    -45.00 -18.00   1.00   20.00    --  -19.57  38.00  60.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0573162000
_diffrn_orient_matrix_UB_12      -0.0352786000
_diffrn_orient_matrix_UB_13      -0.0181345000
_diffrn_orient_matrix_UB_21      0.0309335000
_diffrn_orient_matrix_UB_22      0.0462935000
_diffrn_orient_matrix_UB_23      0.0058052000
_diffrn_orient_matrix_UB_31      0.0081410000
_diffrn_orient_matrix_UB_32      -0.0235868000
_diffrn_orient_matrix_UB_33      0.0502944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5462
_reflns_number_total             7734
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C24(H24A,H24B), C8(H8A,H8B), C20(H20A,H20B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C19(H19), C25(H25), C2(H2), C5(H5), C17(H17), C14(H14), C30(H30),
 C27(H27), C29(H29), C3(H3), C15(H15)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C9(H9A,H9B,
 H9C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.48592(2) 0.38247(2) 0.19134(2) 0.03577(9) Uani 1 1 d . . . . .
O1 O 0.5746(3) 0.5369(3) 0.1732(3) 0.0428(9) Uani 1 1 d . . . . .
O3 O 0.3577(3) 0.2643(3) 0.2528(3) 0.0470(9) Uani 1 1 d . . . . .
O2 O 0.5535(3) 0.2805(3) 0.0582(3) 0.0477(10) Uani 1 1 d . . . . .
N1 N 0.3233(3) 0.5546(3) 0.2539(3) 0.0351(10) Uani 1 1 d . . . . .
N4 N 0.4986(3) 0.3541(3) 0.3764(3) 0.0385(10) Uani 1 1 d . . . . .
N3 N 0.7053(3) 0.2854(3) 0.2088(3) 0.0350(10) Uani 1 1 d . . . . .
N2 N 0.3453(4) 0.4691(4) 0.0611(3) 0.0618(14) Uani 1 1 d . . . . .
H2A H 0.3520 0.5445 0.0457 0.074 Uiso 1 1 calc R . . . .
H2B H 0.3721 0.4315 0.0052 0.074 Uiso 1 1 calc R . . . .
C31 C 0.2947(4) 0.2335(4) 0.3380(4) 0.0399(13) Uani 1 1 d . . . . .
C24 C 0.5967(4) 0.3996(4) 0.4133(4) 0.0385(12) Uani 1 1 d . . . . .
H24A H 0.5788 0.4008 0.4864 0.046 Uiso 1 1 calc R . . . .
H24B H 0.5945 0.4807 0.3850 0.046 Uiso 1 1 calc R . . . .
C26 C 0.3193(4) 0.2586(4) 0.4334(4) 0.0381(13) Uani 1 1 d . . . . .
C1 C 0.5646(4) 0.6410(4) 0.2057(4) 0.0388(13) Uani 1 1 d . . . . .
C18 C 0.7326(4) 0.1349(4) 0.0878(4) 0.0357(12) Uani 1 1 d . . . . .
C7 C 0.3387(4) 0.6559(4) 0.2740(4) 0.0409(13) Uani 1 1 d . . . . .
H7 H 0.2684 0.7068 0.3008 0.049 Uiso 1 1 calc R . . . .
C13 C 0.6260(5) 0.1783(4) 0.0400(4) 0.0381(13) Uani 1 1 d . . . . .
C19 C 0.7698(4) 0.1972(4) 0.1619(4) 0.0396(13) Uani 1 1 d . . . . .
H19 H 0.8499 0.1705 0.1780 0.047 Uiso 1 1 calc R . . . .
C25 C 0.4214(4) 0.3130(4) 0.4466(4) 0.0407(13) Uani 1 1 d . . . . .
H25 H 0.4330 0.3192 0.5131 0.049 Uiso 1 1 calc R . . . .
C8 C 0.1951(4) 0.5389(4) 0.2642(4) 0.0403(13) Uani 1 1 d . . . . .
H8A H 0.1444 0.5958 0.3085 0.048 Uiso 1 1 calc R . . . .
H8B H 0.1899 0.4603 0.2959 0.048 Uiso 1 1 calc R . . . .
C6 C 0.4544(4) 0.7005(4) 0.2594(4) 0.0387(13) Uani 1 1 d . . . . .
C23 C 0.7276(4) 0.3290(5) 0.3875(4) 0.0400(13) Uani 1 1 d . . . . .
C2 C 0.6651(5) 0.7000(5) 0.1900(4) 0.0467(14) Uani 1 1 d . . . . .
H2 H 0.7397 0.6634 0.1559 0.056 Uiso 1 1 calc R . . . .
C5 C 0.4508(5) 0.8122(4) 0.2917(4) 0.0466(14) Uani 1 1 d . . . . .
H5 H 0.3769 0.8505 0.3255 0.056 Uiso 1 1 calc R . . . .
C20 C 0.7727(4) 0.3381(4) 0.2735(4) 0.0404(13) Uani 1 1 d . . . . .
H20A H 0.7678 0.4212 0.2505 0.049 Uiso 1 1 calc R . . . .
H20B H 0.8592 0.3003 0.2635 0.049 Uiso 1 1 calc R . . . .
C17 C 0.8102(5) 0.0282(5) 0.0586(4) 0.0462(14) Uani 1 1 d . . . . .
H17 H 0.8821 0.0014 0.0887 0.055 Uiso 1 1 calc R . . . .
C11 C 0.1430(4) 0.5544(5) 0.1627(4) 0.0473(15) Uani 1 1 d . . . . .
C14 C 0.6005(5) 0.1106(5) -0.0324(4) 0.0442(14) Uani 1 1 d . . . . .
H14 H 0.5301 0.1368 -0.0645 0.053 Uiso 1 1 calc R . . . .
C12 C 0.2144(5) 0.4645(6) 0.0895(4) 0.0635(18) Uani 1 1 d . . . . .
H12A H 0.2079 0.3857 0.1201 0.076 Uiso 1 1 calc R . . . .
H12B H 0.1748 0.4766 0.0283 0.076 Uiso 1 1 calc R . . . .
C4 C 0.5491(6) 0.8682(5) 0.2766(4) 0.0526(15) Uani 1 1 d . . . . .
C16 C 0.7847(5) -0.0373(5) -0.0115(4) 0.0505(15) Uani 1 1 d . . . . .
C28 C 0.1485(5) 0.1689(5) 0.5215(5) 0.0565(17) Uani 1 1 d . . . . .
C30 C 0.1980(5) 0.1721(5) 0.3391(5) 0.0592(17) Uani 1 1 d . . . . .
H30 H 0.1808 0.1510 0.2783 0.071 Uiso 1 1 calc R . . . .
C27 C 0.2443(5) 0.2264(5) 0.5225(4) 0.0503(15) Uani 1 1 d . . . . .
H27 H 0.2607 0.2450 0.5844 0.060 Uiso 1 1 calc R . . . .
C21 C 0.7353(5) 0.2004(5) 0.4283(4) 0.0556(16) Uani 1 1 d . . . . .
H21A H 0.7111 0.1962 0.5003 0.083 Uiso 1 1 calc GR . . . .
H21B H 0.8188 0.1583 0.4138 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.6810 0.1654 0.3965 0.083 Uiso 1 1 calc GR . . . .
C22 C 0.8125(4) 0.3875(5) 0.4387(4) 0.0577(16) Uani 1 1 d . . . . .
H22A H 0.8068 0.4687 0.4121 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.8964 0.3462 0.4252 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.7873 0.3841 0.5105 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.1277(5) 0.1422(5) 0.4287(5) 0.0610(18) Uani 1 1 d . . . . .
H29 H 0.0638 0.1023 0.4260 0.073 Uiso 1 1 calc R . . . .
C3 C 0.6578(5) 0.8091(5) 0.2231(5) 0.0560(16) Uani 1 1 d . . . . .
H3 H 0.7267 0.8450 0.2097 0.067 Uiso 1 1 calc R . . . .
C15 C 0.6779(5) 0.0063(5) -0.0564(4) 0.0510(15) Uani 1 1 d . . . . .
H15 H 0.6581 -0.0367 -0.1044 0.061 Uiso 1 1 calc R . . . .
C32 C 0.5448(6) 0.9874(5) 0.3134(5) 0.080(2) Uani 1 1 d . . . . .
H32A H 0.5245 1.0481 0.2604 0.120 Uiso 1 1 calc GR . . . .
H32B H 0.6241 0.9907 0.3320 0.120 Uiso 1 1 calc GR . . . .
H32C H 0.4830 0.9993 0.3714 0.120 Uiso 1 1 calc GR . . . .
C9 C 0.1399(5) 0.6790(5) 0.1139(4) 0.071(2) Uani 1 1 d . . . . .
H9A H 0.0889 0.7343 0.1583 0.107 Uiso 1 1 calc GR . . . .
H9B H 0.1065 0.6868 0.0508 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.2224 0.6951 0.1017 0.107 Uiso 1 1 calc GR . . . .
C33 C 0.0680(5) 0.1374(6) 0.6195(5) 0.085(2) Uani 1 1 d . . . . .
H33A H 0.1197 0.1071 0.6716 0.128 Uiso 1 1 calc GR . . . .
H33B H 0.0232 0.0784 0.6082 0.128 Uiso 1 1 calc GR . . . .
H33C H 0.0107 0.2070 0.6403 0.128 Uiso 1 1 calc GR . . . .
C34 C 0.8679(5) -0.1523(5) -0.0389(5) 0.079(2) Uani 1 1 d . . . . .
H34A H 0.9351 -0.1694 0.0013 0.118 Uiso 1 1 calc GR . . . .
H34B H 0.9002 -0.1457 -0.1094 0.118 Uiso 1 1 calc GR . . . .
H34C H 0.8214 -0.2149 -0.0260 0.118 Uiso 1 1 calc GR . . . .
C10 C 0.0108(5) 0.5308(6) 0.1853(5) 0.087(2) Uani 1 1 d . . . . .
H10A H 0.0123 0.4520 0.2169 0.130 Uiso 1 1 calc GR . . . .
H10B H -0.0247 0.5386 0.1232 0.130 Uiso 1 1 calc GR . . . .
H10C H -0.0380 0.5869 0.2300 0.130 Uiso 1 1 calc GR . . . .


_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 2.185(3) . ?
Dy1 O3 2.187(3) . ?
Dy1 O2 2.200(3) . ?
Dy1 N1 2.530(4) . ?
Dy1 N4 2.482(4) . ?
Dy1 N3 2.504(4) . ?
Dy1 N2 2.503(4) . ?
O1 C1 1.303(6) . ?
O3 C31 1.303(5) . ?
O2 C13 1.315(5) . ?
N1 C7 1.281(6) . ?
N1 C8 1.458(5) . ?
N4 C24 1.470(5) . ?
N4 C25 1.295(5) . ?
N3 C19 1.289(6) . ?
N3 C20 1.475(6) . ?
N2 C12 1.461(6) . ?
C31 C26 1.415(7) . ?
C31 C30 1.402(6) . ?
C24 C23 1.529(6) . ?
C26 C25 1.447(6) . ?
C26 C27 1.412(6) . ?
C1 C6 1.415(6) . ?
C1 C2 1.404(6) . ?
C18 C13 1.407(6) . ?
C18 C19 1.439(7) . ?
C18 C17 1.414(6) . ?
C7 C6 1.461(6) . ?
C13 C14 1.402(7) . ?
C8 C11 1.532(6) . ?
C6 C5 1.399(7) . ?
C23 C20 1.533(6) . ?
C23 C21 1.518(6) . ?
C23 C22 1.539(6) . ?
C2 C3 1.366(7) . ?
C5 C4 1.360(7) . ?
C17 C16 1.362(7) . ?
C11 C12 1.527(7) . ?
C11 C9 1.513(7) . ?
C11 C10 1.530(6) . ?
C14 C15 1.373(7) . ?
C4 C3 1.401(8) . ?
C4 C32 1.504(7) . ?
C16 C15 1.388(7) . ?
C16 C34 1.506(7) . ?
C28 C27 1.369(7) . ?
C28 C29 1.374(8) . ?
C28 C33 1.529(7) . ?
C30 C29 1.383(7) . ?

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 O3 159.45(13) . . ?
O1 Dy1 O2 108.16(13) . . ?
O1 Dy1 N1 73.07(12) . . ?
O1 Dy1 N4 92.33(13) . . ?
O1 Dy1 N3 79.22(12) . . ?
O1 Dy1 N2 92.67(14) . . ?
O3 Dy1 O2 91.99(13) . . ?
O3 Dy1 N1 88.64(13) . . ?
O3 Dy1 N4 74.63(13) . . ?
O3 Dy1 N3 111.37(12) . . ?
O3 Dy1 N2 88.98(14) . . ?
O2 Dy1 N1 142.16(12) . . ?
O2 Dy1 N4 137.41(12) . . ?
O2 Dy1 N3 73.47(12) . . ?
O2 Dy1 N2 74.01(13) . . ?
N4 Dy1 N1 78.91(12) . . ?
N4 Dy1 N3 74.39(12) . . ?
N4 Dy1 N2 143.54(13) . . ?
N3 Dy1 N1 140.33(13) . . ?
N2 Dy1 N1 68.17(13) . . ?
N2 Dy1 N3 141.93(13) . . ?
C1 O1 Dy1 142.4(3) . . ?
C31 O3 Dy1 140.4(3) . . ?
C13 O2 Dy1 136.2(3) . . ?
C7 N1 Dy1 128.2(3) . . ?
C7 N1 C8 115.6(4) . . ?
C8 N1 Dy1 116.2(3) . . ?
C24 N4 Dy1 117.3(3) . . ?
C25 N4 Dy1 127.4(3) . . ?
C25 N4 C24 115.0(4) . . ?
C19 N3 Dy1 126.9(4) . . ?
C19 N3 C20 115.2(4) . . ?
C20 N3 Dy1 117.8(3) . . ?
C12 N2 Dy1 116.3(3) . . ?
O3 C31 C26 122.9(5) . . ?
O3 C31 C30 120.7(5) . . ?
C30 C31 C26 116.5(5) . . ?
N4 C24 C23 115.0(4) . . ?
C31 C26 C25 123.6(5) . . ?
C27 C26 C31 119.8(5) . . ?
C27 C26 C25 116.5(5) . . ?
O1 C1 C6 122.9(5) . . ?
O1 C1 C2 121.1(5) . . ?
C2 C1 C6 116.0(5) . . ?
C13 C18 C19 123.0(5) . . ?
C13 C18 C17 118.8(5) . . ?
C17 C18 C19 118.2(5) . . ?
N1 C7 C6 127.2(5) . . ?
O2 C13 C18 122.5(5) . . ?
O2 C13 C14 119.8(5) . . ?
C14 C13 C18 117.7(5) . . ?
N3 C19 C18 127.7(5) . . ?
N4 C25 C26 127.4(5) . . ?
N1 C8 C11 113.1(4) . . ?
C1 C6 C7 122.7(5) . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 C7 117.5(5) . . ?
C24 C23 C20 112.6(4) . . ?
C24 C23 C22 105.8(4) . . ?
C20 C23 C22 106.6(4) . . ?
C21 C23 C24 110.6(4) . . ?
C21 C23 C20 110.6(5) . . ?
C21 C23 C22 110.4(4) . . ?
C3 C2 C1 122.6(5) . . ?
C4 C5 C6 123.9(5) . . ?
N3 C20 C23 116.2(4) . . ?
C16 C17 C18 123.1(5) . . ?
C12 C11 C8 112.4(4) . . ?
C12 C11 C10 106.8(5) . . ?
C9 C11 C8 111.0(5) . . ?
C9 C11 C12 110.3(5) . . ?
C9 C11 C10 109.2(5) . . ?
C10 C11 C8 107.0(4) . . ?
C15 C14 C13 121.0(5) . . ?
N2 C12 C11 115.5(5) . . ?
C5 C4 C3 116.3(6) . . ?
C5 C4 C32 123.4(6) . . ?
C3 C4 C32 120.3(5) . . ?
C17 C16 C15 117.0(5) . . ?
C17 C16 C34 121.7(5) . . ?
C15 C16 C34 121.3(5) . . ?
C27 C28 C29 116.9(5) . . ?
C27 C28 C33 121.1(6) . . ?
C29 C28 C33 122.0(6) . . ?
C29 C30 C31 121.3(6) . . ?
C28 C27 C26 122.6(5) . . ?
C28 C29 C30 122.8(6) . . ?
C2 C3 C4 121.6(5) . . ?
C14 C15 C16 122.3(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 3.401
_oxdiff_exptl_absorpt_empirical_full_min 0.273
####################################################################### 
# 
# 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_lfp-pjm-496aaa
_database_code_depnum_ccdc_archive 'CCDC 2044446'
loop_
_audit_author_name
_audit_author_address
'Hai-Ling Wang'
;Guangxi Normal University
China
;
_audit_update_record             
;
2020-11-15 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H34 Br3 Dy N4 O3'
_chemical_formula_sum            'C31 H34 Br3 Dy N4 O3'
_chemical_formula_weight         912.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4423(6)
_cell_length_b                   11.9094(6)
_cell_length_c                   13.4676(6)
_cell_angle_alpha                79.372(4)
_cell_angle_beta                 68.592(4)
_cell_angle_gamma                74.054(4)
_cell_volume                     1635.60(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2860
_cell_measurement_theta_min      3.5540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bloke
_exptl_crystal_F_000             886
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.983
_diffrn_reflns_theta_min         3.571
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  60.00   1.00    8.50    --   17.77 -99.00  60.00   80
  2  ω     35.00  94.00   1.00    8.50    --   17.77 178.00-180.00   59
  3  ω    -96.00 -34.00   1.00    8.50    --  -19.57 178.00  30.00   62
  4  ω    -90.00  10.00   1.00    8.50    --  -19.57 -77.00 150.00  100
  5  ω    -92.00   6.00   1.00    8.50    --  -19.57 -38.00-120.00   98
  6  ω    -88.00   2.00   1.00    8.50    --  -19.57 -57.00-120.00   90
  7  ω    -93.00  25.00   1.00    8.50    --  -19.57 -19.00 -60.00  118
  8  ω     35.00  60.00   1.00    8.50    --   17.77 178.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0198440000
_diffrn_orient_matrix_UB_12      0.0390309000
_diffrn_orient_matrix_UB_13      0.0211744000
_diffrn_orient_matrix_UB_21      0.0654065000
_diffrn_orient_matrix_UB_22      -0.0273538000
_diffrn_orient_matrix_UB_23      -0.0252849000
_diffrn_orient_matrix_UB_31      0.0012625000
_diffrn_orient_matrix_UB_32      0.0399914000
_diffrn_orient_matrix_UB_33      -0.0462711000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5900
_reflns_number_total             7693
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+1.5962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), N2(H2A,H2B), C8(H8A,H8B), C20(H20A,H20B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C27(H27), C17(H17), C3(H3), C25(H25), C2(H2), C7(H7), C5(H5),
 C30(H30), C14(H14), C29(H29), C15(H15)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_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 0.44833(2) 0.37166(2) 0.19992(2) 0.03781(7) Uani 1 1 d . . . . .
Br3 Br 0.89664(6) -0.19387(5) -0.06696(5) 0.06425(16) Uani 1 1 d . . . . .
Br2 Br -0.00697(6) 0.05814(6) 0.70217(5) 0.06965(18) Uani 1 1 d . . . . .
Br1 Br 0.49766(8) 0.98169(6) 0.30859(6) 0.0857(2) Uani 1 1 d . . . . .
O1 O 0.5442(3) 0.5183(3) 0.1680(3) 0.0496(8) Uani 1 1 d . . . . .
O3 O 0.3003(3) 0.2705(3) 0.2806(2) 0.0499(8) Uani 1 1 d . . . . .
O2 O 0.5362(3) 0.2665(3) 0.0617(3) 0.0589(10) Uani 1 1 d . . . . .
N4 N 0.4387(3) 0.3290(3) 0.3909(3) 0.0376(9) Uani 1 1 d . . . . .
N1 N 0.2765(3) 0.5513(3) 0.2685(3) 0.0396(9) Uani 1 1 d . . . . .
N3 N 0.6721(3) 0.2666(3) 0.1987(3) 0.0390(9) Uani 1 1 d . . . . .
C26 C 0.2611(4) 0.2275(4) 0.4674(4) 0.0414(11) Uani 1 1 d . . . . .
C24 C 0.5297(4) 0.3718(4) 0.4183(3) 0.0405(11) Uani 1 1 d . . . . .
H24A H 0.5016 0.3713 0.4956 0.049 Uiso 1 1 calc R . . . .
H24B H 0.5272 0.4526 0.3881 0.049 Uiso 1 1 calc R . . . .
C19 C 0.7457(4) 0.1773(4) 0.1482(3) 0.0432(11) Uani 1 1 d . . . . .
H19 H 0.8248 0.1473 0.1588 0.052 Uiso 1 1 calc R . . . .
C18 C 0.7185(4) 0.1185(4) 0.0764(3) 0.0389(11) Uani 1 1 d . . . . .
C1 C 0.5314(4) 0.6159(4) 0.2004(3) 0.0392(11) Uani 1 1 d . . . . .
C31 C 0.2328(5) 0.2288(4) 0.3739(4) 0.0438(11) Uani 1 1 d . . . . .
C6 C 0.4115(4) 0.6842(4) 0.2587(3) 0.0404(11) Uani 1 1 d . . . . .
C27 C 0.1876(5) 0.1755(4) 0.5659(4) 0.0487(12) Uani 1 1 d . . . . .
H27 H 0.2074 0.1721 0.6276 0.058 Uiso 1 1 calc R . . . .
C17 C 0.8040(4) 0.0126(4) 0.0429(3) 0.0431(11) Uani 1 1 d . . . . .
H17 H 0.8734 -0.0178 0.0677 0.052 Uiso 1 1 calc R . . . .
C3 C 0.6309(5) 0.7702(5) 0.2117(4) 0.0575(14) Uani 1 1 d . . . . .
H3 H 0.7045 0.7980 0.1970 0.069 Uiso 1 1 calc R . . . .
C25 C 0.3612(4) 0.2772(4) 0.4694(4) 0.0441(11) Uani 1 1 d . . . . .
H25 H 0.3713 0.2713 0.5358 0.053 Uiso 1 1 calc R . . . .
C4 C 0.5114(5) 0.8349(4) 0.2669(4) 0.0491(13) Uani 1 1 d . . . . .
C2 C 0.6406(5) 0.6632(5) 0.1782(4) 0.0566(14) Uani 1 1 d . . . . .
H2 H 0.7214 0.6211 0.1399 0.068 Uiso 1 1 calc R . . . .
C13 C 0.6149(5) 0.1662(5) 0.0361(3) 0.0452(12) Uani 1 1 d . . . . .
C7 C 0.2908(5) 0.6488(4) 0.2829(4) 0.0440(11) Uani 1 1 d . . . . .
H7 H 0.2155 0.7039 0.3123 0.053 Uiso 1 1 calc R . . . .
C16 C 0.7854(5) -0.0463(4) -0.0264(4) 0.0454(12) Uani 1 1 d . . . . .
C23 C 0.6701(4) 0.3012(4) 0.3795(3) 0.0398(11) Uani 1 1 d . . . . .
C11 C 0.1078(5) 0.5630(5) 0.1849(4) 0.0504(12) Uani 1 1 d . . . . .
C5 C 0.4032(5) 0.7928(4) 0.2893(4) 0.0472(12) Uani 1 1 d . . . . .
H5 H 0.3229 0.8375 0.3255 0.057 Uiso 1 1 calc R . . . .
N2 N 0.3201(5) 0.4507(6) 0.0761(3) 0.101(2) Uani 1 1 d . . . . .
H2A H 0.3354 0.5210 0.0474 0.121 Uiso 1 1 calc R . . . .
H2B H 0.3520 0.4046 0.0230 0.121 Uiso 1 1 calc R . . . .
C8 C 0.1426(4) 0.5462(4) 0.2880(4) 0.0482(12) Uani 1 1 d . . . . .
H8A H 0.0847 0.6066 0.3339 0.058 Uiso 1 1 calc R . . . .
H8B H 0.1288 0.4709 0.3259 0.058 Uiso 1 1 calc R . . . .
C30 C 0.1279(5) 0.1830(5) 0.3834(4) 0.0569(14) Uani 1 1 d . . . . .
H30 H 0.1063 0.1851 0.3228 0.068 Uiso 1 1 calc R . . . .
C20 C 0.7313(4) 0.3139(5) 0.2574(3) 0.0446(11) Uani 1 1 d . . . . .
H20A H 0.7266 0.3965 0.2334 0.053 Uiso 1 1 calc R . . . .
H20B H 0.8218 0.2746 0.2386 0.053 Uiso 1 1 calc R . . . .
C28 C 0.0883(5) 0.1307(4) 0.5702(4) 0.0490(12) Uani 1 1 d . . . . .
C14 C 0.6027(5) 0.1038(5) -0.0363(4) 0.0510(13) Uani 1 1 d . . . . .
H14 H 0.5364 0.1345 -0.0648 0.061 Uiso 1 1 calc R . . . .
C22 C 0.7457(5) 0.3558(5) 0.4237(4) 0.0547(13) Uani 1 1 d . . . . .
H22A H 0.7409 0.4364 0.3951 0.082 Uiso 1 1 calc GR . . . .
H22B H 0.8342 0.3136 0.4032 0.082 Uiso 1 1 calc GR . . . .
H22C H 0.7093 0.3517 0.5004 0.082 Uiso 1 1 calc GR . . . .
C21 C 0.6784(5) 0.1730(4) 0.4207(4) 0.0550(13) Uani 1 1 d . . . . .
H21A H 0.6408 0.1662 0.4974 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.7671 0.1314 0.4005 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.6326 0.1402 0.3905 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.0566(5) 0.1354(5) 0.4799(5) 0.0587(14) Uani 1 1 d . . . . .
H29 H -0.0129 0.1063 0.4843 0.070 Uiso 1 1 calc R . . . .
C15 C 0.6850(5) -0.0013(5) -0.0671(4) 0.0524(13) Uani 1 1 d . . . . .
H15 H 0.6735 -0.0417 -0.1144 0.063 Uiso 1 1 calc R . . . .
C9 C 0.1229(8) 0.6795(6) 0.1239(6) 0.102(3) Uani 1 1 d . . . . .
H9A H 0.0696 0.7409 0.1689 0.153 Uiso 1 1 calc GR . . . .
H9B H 0.0973 0.6883 0.0620 0.153 Uiso 1 1 calc GR . . . .
H9C H 0.2114 0.6842 0.1017 0.153 Uiso 1 1 calc GR . . . .
C12 C 0.1825(6) 0.4636(6) 0.1160(5) 0.082(2) Uani 1 1 d . . . . .
H12A H 0.1634 0.3910 0.1572 0.099 Uiso 1 1 calc R . . . .
H12B H 0.1524 0.4750 0.0554 0.099 Uiso 1 1 calc R . . . .
C10 C -0.0331(6) 0.5581(8) 0.2202(6) 0.116(3) Uani 1 1 d . . . . .
H10A H -0.0449 0.4851 0.2622 0.173 Uiso 1 1 calc GR . . . .
H10B H -0.0578 0.5641 0.1582 0.173 Uiso 1 1 calc GR . . . .
H10C H -0.0855 0.6220 0.2624 0.173 Uiso 1 1 calc GR . . . .


_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 2.207(3) . ?
Dy1 O3 2.190(3) . ?
Dy1 O2 2.201(3) . ?
Dy1 N4 2.495(3) . ?
Dy1 N1 2.527(4) . ?
Dy1 N3 2.517(4) . ?
Dy1 N2 2.503(5) . ?
Br3 C16 1.904(5) . ?
Br2 C28 1.905(5) . ?
Br1 C4 1.882(5) . ?
O1 C1 1.269(5) . ?
O3 C31 1.302(5) . ?
O2 C13 1.301(6) . ?
N4 C24 1.457(5) . ?
N4 C25 1.288(5) . ?
N1 C7 1.274(6) . ?
N1 C8 1.473(5) . ?
N3 C19 1.288(6) . ?
N3 C20 1.472(5) . ?
C26 C31 1.407(6) . ?
C26 C27 1.421(6) . ?
C26 C25 1.437(6) . ?
C24 C23 1.539(6) . ?
C19 C18 1.454(6) . ?
C18 C17 1.401(6) . ?
C18 C13 1.417(6) . ?
C1 C6 1.413(6) . ?
C1 C2 1.420(7) . ?
C31 C30 1.405(6) . ?
C6 C7 1.461(6) . ?
C6 C5 1.397(6) . ?
C27 C28 1.360(7) . ?
C17 C16 1.370(6) . ?
C3 C4 1.380(7) . ?
C3 C2 1.393(7) . ?
C4 C5 1.374(7) . ?
C13 C14 1.396(6) . ?
C16 C15 1.385(7) . ?
C23 C20 1.531(6) . ?
C23 C22 1.534(6) . ?
C23 C21 1.515(7) . ?
C11 C8 1.543(7) . ?
C11 C9 1.496(7) . ?
C11 C12 1.505(8) . ?
C11 C10 1.520(7) . ?
N2 C12 1.440(8) . ?
C30 C29 1.373(7) . ?
C28 C29 1.379(7) . ?
C14 C15 1.372(7) . ?

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 N4 94.20(12) . . ?
O1 Dy1 N1 72.35(12) . . ?
O1 Dy1 N3 77.89(12) . . ?
O1 Dy1 N2 97.46(19) . . ?
O3 Dy1 O1 157.28(12) . . ?
O3 Dy1 O2 93.06(13) . . ?
O3 Dy1 N4 73.41(11) . . ?
O3 Dy1 N1 87.04(12) . . ?
O3 Dy1 N3 115.03(12) . . ?
O3 Dy1 N2 83.79(17) . . ?
O2 Dy1 O1 109.01(13) . . ?
O2 Dy1 N4 133.28(12) . . ?
O2 Dy1 N1 141.95(12) . . ?
O2 Dy1 N3 72.86(12) . . ?
O2 Dy1 N2 72.46(15) . . ?
N4 Dy1 N1 83.06(12) . . ?
N4 Dy1 N3 73.31(11) . . ?
N4 Dy1 N2 145.30(13) . . ?
N3 Dy1 N1 140.22(12) . . ?
N2 Dy1 N1 69.73(15) . . ?
N2 Dy1 N3 141.16(13) . . ?
C1 O1 Dy1 142.1(3) . . ?
C31 O3 Dy1 143.7(3) . . ?
C13 O2 Dy1 138.8(3) . . ?
C24 N4 Dy1 115.9(3) . . ?
C25 N4 Dy1 128.6(3) . . ?
C25 N4 C24 115.5(4) . . ?
C7 N1 Dy1 128.4(3) . . ?
C7 N1 C8 115.2(4) . . ?
C8 N1 Dy1 116.2(3) . . ?
C19 N3 Dy1 127.7(3) . . ?
C19 N3 C20 114.4(4) . . ?
C20 N3 Dy1 117.8(3) . . ?
C31 C26 C27 119.3(4) . . ?
C31 C26 C25 123.4(4) . . ?
C27 C26 C25 117.4(4) . . ?
N4 C24 C23 115.0(4) . . ?
N3 C19 C18 127.0(4) . . ?
C17 C18 C19 117.0(4) . . ?
C17 C18 C13 119.9(4) . . ?
C13 C18 C19 123.1(4) . . ?
O1 C1 C6 123.5(4) . . ?
O1 C1 C2 120.5(4) . . ?
C6 C1 C2 116.0(5) . . ?
O3 C31 C26 122.1(4) . . ?
O3 C31 C30 120.0(4) . . ?
C30 C31 C26 118.0(4) . . ?
C1 C6 C7 121.8(4) . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 C7 117.2(4) . . ?
C28 C27 C26 120.3(5) . . ?
C16 C17 C18 120.0(5) . . ?
C4 C3 C2 119.6(5) . . ?
N4 C25 C26 128.2(4) . . ?
C3 C4 Br1 119.6(4) . . ?
C5 C4 Br1 120.5(4) . . ?
C5 C4 C3 119.9(5) . . ?
C3 C2 C1 122.3(5) . . ?
O2 C13 C18 121.9(4) . . ?
O2 C13 C14 120.4(4) . . ?
C14 C13 C18 117.6(5) . . ?
N1 C7 C6 127.6(5) . . ?
C17 C16 Br3 120.1(4) . . ?
C17 C16 C15 121.2(5) . . ?
C15 C16 Br3 118.7(4) . . ?
C20 C23 C24 112.6(4) . . ?
C20 C23 C22 106.4(4) . . ?
C22 C23 C24 105.9(4) . . ?
C21 C23 C24 110.5(4) . . ?
C21 C23 C20 110.3(4) . . ?
C21 C23 C22 110.9(4) . . ?
C9 C11 C8 111.7(5) . . ?
C9 C11 C12 111.8(5) . . ?
C9 C11 C10 108.5(6) . . ?
C12 C11 C8 111.7(4) . . ?
C12 C11 C10 106.2(5) . . ?
C10 C11 C8 106.6(5) . . ?
C4 C5 C6 121.2(5) . . ?
C12 N2 Dy1 120.1(4) . . ?
N1 C8 C11 113.9(4) . . ?
C29 C30 C31 121.6(5) . . ?
N3 C20 C23 115.1(4) . . ?
C27 C28 Br2 119.8(4) . . ?
C27 C28 C29 120.9(5) . . ?
C29 C28 Br2 119.2(4) . . ?
C15 C14 C13 122.4(5) . . ?
C30 C29 C28 119.8(5) . . ?
C14 C15 C16 119.0(5) . . ?
N2 C12 C11 115.1(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 1.551
_oxdiff_exptl_absorpt_empirical_full_min 0.612
####################################################################### 
# 
# 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_lfp-pjm-495aaa
_database_code_depnum_ccdc_archive 'CCDC 2044448'
loop_
_audit_author_name
_audit_author_address
'Hai-Ling Wang'
;Guangxi Normal University
China
;
_audit_update_record             
;
2020-11-15 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H34 Dy F3 N4 O3'
_chemical_formula_sum            'C31 H34 Dy F3 N4 O3'
_chemical_formula_weight         730.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1817(3)
_cell_length_b                   20.5625(4)
_cell_length_c                   12.7752(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.824(3)
_cell_angle_gamma                90
_cell_volume                     3028.86(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9410
_cell_measurement_theta_min      3.6640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bloke
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20041
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.861
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  88.00   1.00    2.50    --   17.77  77.00 -90.00  100
  2  ω    -12.00  88.00   1.00    2.50    --   17.77  77.00  30.00  100
  3  ω    -50.00  51.00   1.00    2.50    --  -19.57  77.00 120.00  101
  4  ω    -96.00 -71.00   1.00    2.50    --  -19.57 178.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0274422000
_diffrn_orient_matrix_UB_12      -0.0217209000
_diffrn_orient_matrix_UB_13      -0.0437673000
_diffrn_orient_matrix_UB_21      0.0276884000
_diffrn_orient_matrix_UB_22      -0.0266299000
_diffrn_orient_matrix_UB_23      0.0334299000
_diffrn_orient_matrix_UB_31      -0.0475745000
_diffrn_orient_matrix_UB_32      -0.0029620000
_diffrn_orient_matrix_UB_33      0.0202314000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5511
_reflns_number_total             7069
_reflns_odcompleteness_completeness 99.75
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.087
_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)+(0.0188P)²+1.0482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C12(H12A,H12B), C24(H24A,H24B), C8(H8A,H8B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C25(H25), C7(H7), C17(H17), C27(H27), C30(H30), C14(H14), C15(H15),
 C2(H2), C29(H29), C5(H5), C3(H3)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
;
_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 0.80148(2) 0.42387(2) 0.43356(2) 0.03143(6) Uani 1 1 d . . . . .
O3 O 0.6742(2) 0.42923(11) 0.2667(2) 0.0412(6) Uani 1 1 d . . . . .
O1 O 0.8833(2) 0.43147(11) 0.6136(2) 0.0451(6) Uani 1 1 d . . . . .
O2 O 0.9434(2) 0.41583(11) 0.3644(2) 0.0469(7) Uani 1 1 d . . . . .
N4 N 0.6368(2) 0.35198(13) 0.4323(2) 0.0330(6) Uani 1 1 d . . . . .
N3 N 0.8844(2) 0.31073(13) 0.4819(2) 0.0351(7) Uani 1 1 d . . . . .
N1 N 0.6808(2) 0.50161(12) 0.5020(2) 0.0322(6) Uani 1 1 d . . . . .
F3 F 1.1907(2) 0.23985(11) 0.2145(2) 0.0781(8) Uani 1 1 d . . . . .
C19 C 0.9598(3) 0.28344(16) 0.4469(3) 0.0367(8) Uani 1 1 d . . . . .
H19 H 0.9872 0.2434 0.4784 0.044 Uiso 1 1 calc R . . . .
N2 N 0.8469(2) 0.53946(13) 0.3997(3) 0.0420(7) Uani 1 1 d . . . . .
H2A H 0.8719 0.5598 0.4646 0.050 Uiso 1 1 calc R . . . .
H2B H 0.9050 0.5393 0.3717 0.050 Uiso 1 1 calc R . . . .
F2 F 0.2582(3) 0.34083(16) -0.0052(2) 0.1033(11) Uani 1 1 d . . . . .
C18 C 1.0083(3) 0.30690(16) 0.3644(3) 0.0336(8) Uani 1 1 d . . . . .
C11 C 0.6582(3) 0.59876(16) 0.3756(3) 0.0378(8) Uani 1 1 d . . . . .
C12 C 0.7505(3) 0.57732(16) 0.3253(3) 0.0412(9) Uani 1 1 d . . . . .
H12A H 0.7134 0.5514 0.2600 0.049 Uiso 1 1 calc R . . . .
H12B H 0.7822 0.6157 0.3015 0.049 Uiso 1 1 calc R . . . .
C24 C 0.6517(3) 0.31701(17) 0.5360(3) 0.0393(8) Uani 1 1 d . . . . .
H24A H 0.5763 0.3026 0.5372 0.047 Uiso 1 1 calc R . . . .
H24B H 0.6825 0.3469 0.5973 0.047 Uiso 1 1 calc R . . . .
C25 C 0.5415(3) 0.34082(16) 0.3548(3) 0.0382(8) Uani 1 1 d . . . . .
H25 H 0.4890 0.3139 0.3730 0.046 Uiso 1 1 calc R . . . .
C8 C 0.6008(3) 0.54129(16) 0.4156(3) 0.0351(8) Uani 1 1 d . . . . .
H8A H 0.5412 0.5582 0.4433 0.042 Uiso 1 1 calc R . . . .
H8B H 0.5631 0.5136 0.3527 0.042 Uiso 1 1 calc R . . . .
C9 C 0.7084(3) 0.64689(17) 0.4700(3) 0.0459(9) Uani 1 1 d . . . . .
H9A H 0.7676 0.6258 0.5287 0.069 Uiso 1 1 calc GR . . . .
H9B H 0.6479 0.6618 0.4970 0.069 Uiso 1 1 calc GR . . . .
H9C H 0.7413 0.6833 0.4435 0.069 Uiso 1 1 calc GR . . . .
C31 C 0.5736(3) 0.40808(15) 0.2032(3) 0.0366(8) Uani 1 1 d . . . . .
C7 C 0.6811(3) 0.51030(16) 0.6013(3) 0.0378(8) Uani 1 1 d . . . . .
H7 H 0.6259 0.5390 0.6104 0.045 Uiso 1 1 calc R . . . .
F1 F 0.7838(3) 0.48160(17) 0.9931(2) 0.1124(12) Uani 1 1 d . . . . .
C26 C 0.5056(3) 0.36509(16) 0.2425(3) 0.0358(8) Uani 1 1 d . . . . .
C17 C 1.0766(3) 0.26336(17) 0.3273(3) 0.0430(9) Uani 1 1 d . . . . .
H17 H 1.0888 0.2212 0.3551 0.052 Uiso 1 1 calc R . . . .
C20 C 0.8590(3) 0.27729(17) 0.5734(3) 0.0408(9) Uani 1 1 d . . . . .
H20A H 0.8832 0.3053 0.6379 0.049 Uiso 1 1 calc R . . . .
H20B H 0.9061 0.2382 0.5912 0.049 Uiso 1 1 calc R . . . .
C1 C 0.8569(3) 0.44480(16) 0.7031(3) 0.0413(9) Uani 1 1 d . . . . .
C23 C 0.7325(3) 0.25797(17) 0.5533(3) 0.0404(9) Uani 1 1 d . . . . .
C13 C 0.9963(3) 0.37180(16) 0.3248(3) 0.0358(8) Uani 1 1 d . . . . .
C27 C 0.3999(3) 0.34235(19) 0.1700(3) 0.0509(10) Uani 1 1 d . . . . .
H27 H 0.3555 0.3132 0.1950 0.061 Uiso 1 1 calc R . . . .
C30 C 0.5306(4) 0.42679(17) 0.0917(3) 0.0483(10) Uani 1 1 d . . . . .
H30 H 0.5737 0.4551 0.0637 0.058 Uiso 1 1 calc R . . . .
C14 C 1.0458(3) 0.38808(17) 0.2438(3) 0.0406(9) Uani 1 1 d . . . . .
H14 H 1.0349 0.4298 0.2142 0.049 Uiso 1 1 calc R . . . .
C16 C 1.1251(3) 0.28332(18) 0.2499(3) 0.0469(10) Uani 1 1 d . . . . .
C10 C 0.5619(3) 0.6326(2) 0.2828(3) 0.0582(11) Uani 1 1 d . . . . .
H10A H 0.5943 0.6681 0.2539 0.087 Uiso 1 1 calc GR . . . .
H10B H 0.5036 0.6487 0.3119 0.087 Uiso 1 1 calc GR . . . .
H10C H 0.5275 0.6019 0.2247 0.087 Uiso 1 1 calc GR . . . .
C22 C 0.7294(4) 0.2250(2) 0.6607(3) 0.0629(12) Uani 1 1 d . . . . .
H22A H 0.7612 0.2539 0.7220 0.094 Uiso 1 1 calc GR . . . .
H22B H 0.7745 0.1857 0.6725 0.094 Uiso 1 1 calc GR . . . .
H22C H 0.6507 0.2147 0.6545 0.094 Uiso 1 1 calc GR . . . .
C6 C 0.7574(3) 0.48067(16) 0.7007(3) 0.0389(8) Uani 1 1 d . . . . .
C15 C 1.1099(3) 0.34448(18) 0.2062(3) 0.0464(9) Uani 1 1 d . . . . .
H15 H 1.1422 0.3564 0.1523 0.056 Uiso 1 1 calc R . . . .
C28 C 0.3627(4) 0.3627(2) 0.0644(4) 0.0614(12) Uani 1 1 d . . . . .
C2 C 0.9305(4) 0.42334(18) 0.8068(4) 0.0598(12) Uani 1 1 d . . . . .
H2 H 0.9973 0.4002 0.8109 0.072 Uiso 1 1 calc R . . . .
C21 C 0.6907(4) 0.21032(18) 0.4566(3) 0.0568(11) Uani 1 1 d . . . . .
H21A H 0.6121 0.1978 0.4470 0.085 Uiso 1 1 calc GR . . . .
H21B H 0.7394 0.1724 0.4718 0.085 Uiso 1 1 calc GR . . . .
H21C H 0.6944 0.2308 0.3903 0.085 Uiso 1 1 calc GR . . . .
C29 C 0.4265(4) 0.4042(2) 0.0234(4) 0.0621(12) Uani 1 1 d . . . . .
H29 H 0.3993 0.4171 -0.0503 0.075 Uiso 1 1 calc R . . . .
C5 C 0.7344(4) 0.49308(19) 0.7997(3) 0.0545(11) Uani 1 1 d . . . . .
H5 H 0.6691 0.5169 0.7984 0.065 Uiso 1 1 calc R . . . .
C3 C 0.9049(5) 0.4361(2) 0.9021(4) 0.0726(15) Uani 1 1 d . . . . .
H3 H 0.9543 0.4213 0.9697 0.087 Uiso 1 1 calc R . . . .
C4 C 0.8078(5) 0.4703(2) 0.8985(4) 0.0705(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.197(2) . ?
Dy1 O1 2.197(3) . ?
Dy1 O2 2.187(2) . ?
Dy1 N4 2.487(3) . ?
Dy1 N3 2.532(3) . ?
Dy1 N1 2.512(3) . ?
Dy1 N2 2.509(3) . ?
O3 C31 1.307(4) . ?
O1 C1 1.312(4) . ?
O2 C13 1.304(4) . ?
N4 C24 1.467(4) . ?
N4 C25 1.280(4) . ?
N3 C19 1.274(4) . ?
N3 C20 1.474(4) . ?
N1 C8 1.463(4) . ?
N1 C7 1.280(4) . ?
F3 C16 1.370(4) . ?
C19 C18 1.447(5) . ?
N2 C12 1.473(4) . ?
F2 C28 1.372(4) . ?
C18 C17 1.405(5) . ?
C18 C13 1.418(4) . ?
C11 C12 1.529(5) . ?
C11 C8 1.542(5) . ?
C11 C9 1.527(5) . ?
C11 C10 1.539(5) . ?
C24 C23 1.533(5) . ?
C25 C26 1.448(5) . ?
C31 C26 1.410(5) . ?
C31 C30 1.404(5) . ?
C7 C6 1.445(5) . ?
F1 C4 1.353(5) . ?
C26 C27 1.401(5) . ?
C17 C16 1.367(5) . ?
C20 C23 1.530(5) . ?
C1 C6 1.411(5) . ?
C1 C2 1.410(5) . ?
C23 C22 1.542(5) . ?
C23 C21 1.529(5) . ?
C13 C14 1.397(5) . ?
C27 C28 1.344(6) . ?
C30 C29 1.368(5) . ?
C14 C15 1.374(5) . ?
C16 C15 1.364(5) . ?
C6 C5 1.405(5) . ?
C28 C29 1.367(6) . ?
C2 C3 1.377(6) . ?
C5 C4 1.372(6) . ?
C3 C4 1.363(7) . ?

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 162.12(9) . . ?
O3 Dy1 N4 73.03(9) . . ?
O3 Dy1 N3 112.56(9) . . ?
O3 Dy1 N1 89.80(9) . . ?
O3 Dy1 N2 84.90(9) . . ?
O1 Dy1 N4 98.15(9) . . ?
O1 Dy1 N3 78.45(9) . . ?
O1 Dy1 N1 73.10(9) . . ?
O1 Dy1 N2 93.57(10) . . ?
O2 Dy1 O3 90.81(10) . . ?
O2 Dy1 O1 106.13(10) . . ?
O2 Dy1 N4 133.88(9) . . ?
O2 Dy1 N3 73.96(9) . . ?
O2 Dy1 N1 144.73(8) . . ?
O2 Dy1 N2 75.81(9) . . ?
N4 Dy1 N3 73.33(8) . . ?
N4 Dy1 N1 79.60(8) . . ?
N4 Dy1 N2 141.63(9) . . ?
N1 Dy1 N3 137.08(9) . . ?
N2 Dy1 N3 145.01(9) . . ?
N2 Dy1 N1 69.12(8) . . ?
C31 O3 Dy1 144.4(2) . . ?
C1 O1 Dy1 140.4(2) . . ?
C13 O2 Dy1 139.7(2) . . ?
C24 N4 Dy1 114.9(2) . . ?
C25 N4 Dy1 129.8(2) . . ?
C25 N4 C24 115.3(3) . . ?
C19 N3 Dy1 126.6(2) . . ?
C19 N3 C20 115.7(3) . . ?
C20 N3 Dy1 116.9(2) . . ?
C8 N1 Dy1 114.5(2) . . ?
C7 N1 Dy1 128.2(2) . . ?
C7 N1 C8 117.3(3) . . ?
N3 C19 C18 128.2(3) . . ?
C12 N2 Dy1 116.0(2) . . ?
C17 C18 C19 117.3(3) . . ?
C17 C18 C13 118.9(3) . . ?
C13 C18 C19 123.7(3) . . ?
C12 C11 C8 113.1(3) . . ?
C12 C11 C10 106.8(3) . . ?
C9 C11 C12 111.0(3) . . ?
C9 C11 C8 110.1(3) . . ?
C9 C11 C10 109.1(3) . . ?
C10 C11 C8 106.6(3) . . ?
N2 C12 C11 115.0(3) . . ?
N4 C24 C23 113.8(3) . . ?
N4 C25 C26 127.8(3) . . ?
N1 C8 C11 114.5(3) . . ?
O3 C31 C26 121.9(3) . . ?
O3 C31 C30 120.5(3) . . ?
C30 C31 C26 117.6(3) . . ?
N1 C7 C6 127.4(3) . . ?
C31 C26 C25 123.0(3) . . ?
C27 C26 C25 117.4(3) . . ?
C27 C26 C31 119.6(4) . . ?
C16 C17 C18 119.6(3) . . ?
N3 C20 C23 116.5(3) . . ?
O1 C1 C6 122.7(3) . . ?
O1 C1 C2 119.6(4) . . ?
C2 C1 C6 117.7(4) . . ?
C24 C23 C22 106.1(3) . . ?
C20 C23 C24 112.5(3) . . ?
C20 C23 C22 106.0(3) . . ?
C21 C23 C24 111.1(3) . . ?
C21 C23 C20 110.9(3) . . ?
C21 C23 C22 109.8(3) . . ?
O2 C13 C18 121.5(3) . . ?
O2 C13 C14 120.4(3) . . ?
C14 C13 C18 118.1(3) . . ?
C28 C27 C26 120.0(4) . . ?
C29 C30 C31 121.3(4) . . ?
C15 C14 C13 122.2(3) . . ?
C17 C16 F3 118.5(3) . . ?
C15 C16 F3 118.9(4) . . ?
C15 C16 C17 122.6(3) . . ?
C1 C6 C7 122.9(3) . . ?
C5 C6 C7 117.2(4) . . ?
C5 C6 C1 119.7(4) . . ?
C16 C15 C14 118.4(4) . . ?
C27 C28 F2 119.4(4) . . ?
C27 C28 C29 122.0(4) . . ?
C29 C28 F2 118.6(4) . . ?
C3 C2 C1 121.0(4) . . ?
C28 C29 C30 119.5(4) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C3 C2 120.6(5) . . ?
F1 C4 C5 119.8(5) . . ?
F1 C4 C3 119.6(5) . . ?
C3 C4 C5 120.6(4) . . ?

_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.795
