# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_mo_1212_7_0m
_database_code_depnum_ccdc_archive 'CCDC 1888145'
loop_
_audit_author_name
_audit_author_address
'Xiong-Feng Ma'
;Guangxi Normal University
China
;
_audit_update_record             
;
2019-01-01 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_audit_creation_date             2018-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H22 Cl6 Dy N3 O4, C14 H12 N2'
_chemical_formula_sum            'C45 H34 Cl6 Dy N5 O4'
_chemical_formula_weight         1083.97
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   17.4552(5)
_cell_length_b                   10.5988(3)
_cell_length_c                   24.3721(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2150(10)
_cell_angle_gamma                90.00
_cell_volume                     4257.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.394
_cell_measurement_theta_min      2.471
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54559
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6434
_reflns_number_total             8746
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.847
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8746
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0414P)²+3.8463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-H4
 0.87 with sigma of 0.01
 C31-H4
 1.913048 with sigma of 0.02
 Dy1-H4
 2.91712 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C4(H4a), C14(H14), C3(H3), C7(H7), C27(H27), C13(H13), C37(H37),
 C24(H24), C38(H38), C23(H23), C41(H41), C40(H40), C35(H35), C34(H34)
3.b Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C11(H11a,H11b,H11c), C1(H1a,H1b,H1c), C43(H43a,H43b,
 H43c), C21(H21a,H21b,H21c), C32(H32a,H32b,H32c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Dy1 Dy 0.749030(12) 0.52758(2) 0.450836(8) 0.01941(7) Uani 1 d . . D
Cl4 Cl 0.58554(7) 0.87718(10) 0.50966(5) 0.0293(3) Uani 1 d . . .
Cl3 Cl 0.49725(8) 0.53034(13) 0.63841(5) 0.0385(3) Uani 1 d . . .
Cl2 Cl 0.66748(9) 0.14562(11) 0.31256(6) 0.0402(3) Uani 1 d . . .
Cl1 Cl 0.52069(8) 0.46357(13) 0.13817(5) 0.0394(3) Uani 1 d . . .
Cl5 Cl 0.99704(8) 0.48316(14) 0.75883(5) 0.0425(3) Uani 1 d . . .
Cl6 Cl 0.90191(9) 0.15928(12) 0.57951(6) 0.0499(4) Uani 1 d . . .
O2 O 0.66352(18) 0.6585(3) 0.47155(12) 0.0220(7) Uani 1 d . . .
O1 O 0.71469(18) 0.3796(3) 0.38352(12) 0.0242(7) Uani 1 d . . .
O3 O 0.83852(18) 0.3912(3) 0.50830(13) 0.0261(7) Uani 1 d . . .
O4 O 0.85016(19) 0.6303(4) 0.42342(13) 0.0387(9) Uani 1 d . . D
H4 H 0.8433(14) 0.638(5) 0.3861(5) 0.058 Uiso 1 d . . DR
N1 N 0.6724(2) 0.6168(3) 0.34816(15) 0.0195(8) Uani 1 d . . .
N2 N 0.6606(2) 0.4164(3) 0.50205(15) 0.0203(8) Uani 1 d . . .
N4 N 0.8343(2) 0.7313(4) 0.31090(16) 0.0297(9) Uani 1 d . . .
N5 N 0.8557(2) 0.4762(4) 0.32383(17) 0.0268(8) Uani 1 d . . .
N3 N 0.8411(2) 0.6274(4) 0.54904(16) 0.0259(9) Uani 1 d . . .
C12 C 0.6544(3) 0.2945(4) 0.51326(18) 0.0238(10) Uani 1 d . . .
C20 C 0.6242(2) 0.5034(4) 0.52708(17) 0.0196(10) Uani 1 d . . .
C5 C 0.5991(3) 0.5442(4) 0.24905(18) 0.0224(10) Uani 1 d . . .
C19 C 0.6272(2) 0.6320(4) 0.50880(17) 0.0183(9) Uani 1 d . . .
C15 C 0.5834(3) 0.4697(4) 0.56657(17) 0.0222(9) Uani 1 d . . .
C17 C 0.5484(3) 0.6896(4) 0.57194(18) 0.0252(10) Uani 1 d . . .
H17 H 0.5228 0.7536 0.5870 0.030 Uiso 1 calc . . R
C18 C 0.5881(3) 0.7204(4) 0.53238(18) 0.0231(10) Uani 1 d . . .
C16 C 0.5466(3) 0.5674(5) 0.58879(18) 0.0271(11) Uani 1 d . . .
C45 C 0.8039(3) 0.6573(4) 0.2632(2) 0.0262(10) Uani 1 d . . .
C2 C 0.6503(3) 0.7348(4) 0.33161(19) 0.0233(10) Uani 1 d . . .
C4 C 0.5768(3) 0.6711(4) 0.23333(19) 0.0262(10) Uani 1 d . . .
H4A H 0.5445 0.6911 0.1946 0.031 Uiso 1 calc . . R
C10 C 0.6470(2) 0.5228(4) 0.30785(18) 0.0197(9) Uani 1 d . . .
C29 C 0.8700(3) 0.4086(4) 0.56410(19) 0.0261(10) Uani 1 d . . .
C14 C 0.5802(3) 0.3400(4) 0.57836(19) 0.0281(11) Uani 1 d . . .
H14 H 0.5536 0.3123 0.6045 0.034 Uiso 1 calc . . R
C3 C 0.6018(3) 0.7639(4) 0.27355(19) 0.0277(11) Uani 1 d . . .
H3 H 0.5868 0.8489 0.2629 0.033 Uiso 1 calc . . R
C28 C 0.9041(3) 0.3141(5) 0.6046(2) 0.0309(11) Uani 1 d . . .
C44 C 0.8171(3) 0.5227(4) 0.26996(19) 0.0250(10) Uani 1 d . . .
C30 C 0.8757(3) 0.5335(4) 0.58811(19) 0.0240(9) Uani 1 d . . .
C9 C 0.6710(3) 0.3967(4) 0.32897(18) 0.0200(9) Uani 1 d . . .
C7 C 0.5982(3) 0.3196(5) 0.23096(19) 0.0294(11) Uani 1 d . . .
H7 H 0.5819 0.2498 0.2052 0.035 Uiso 1 calc . . R
C31 C 0.9350(3) 0.6363(5) 0.4535(2) 0.0395(13) Uani 1 d . . D
H31A H 0.9645 0.6120 0.4272 0.059 Uiso 1 calc . . GR
H31B H 0.9491 0.5783 0.4867 0.059 Uiso 1 calc . . GR
H31C H 0.9500 0.7225 0.4674 0.059 Uiso 1 calc . . GR
C27 C 0.9426(3) 0.3368(5) 0.6634(2) 0.0348(12) Uani 1 d . . .
H27 H 0.9652 0.2685 0.6888 0.042 Uiso 1 calc . . R
C22 C 0.8486(3) 0.7459(5) 0.5668(2) 0.0296(11) Uani 1 d . . .
C8 C 0.6440(3) 0.3002(4) 0.2889(2) 0.0253(10) Uani 1 d . . .
C26 C 0.9482(3) 0.4558(5) 0.6848(2) 0.0334(12) Uani 1 d . . .
C13 C 0.6150(3) 0.2545(4) 0.55241(19) 0.0263(10) Uani 1 d . . .
H13 H 0.6128 0.1672 0.5606 0.032 Uiso 1 calc . . R
C33 C 0.8256(3) 0.8564(5) 0.3047(2) 0.0304(11) Uani 1 d . . .
C25 C 0.9159(3) 0.5590(5) 0.64796(19) 0.0286(11) Uani 1 d . . .
C11 C 0.6883(3) 0.1991(4) 0.4822(2) 0.0323(11) Uani 1 d . . .
H11A H 0.6599 0.2053 0.4403 0.048 Uiso 1 calc . . GR
H11B H 0.6810 0.1142 0.4957 0.048 Uiso 1 calc . . GR
H11C H 0.7463 0.2153 0.4903 0.048 Uiso 1 calc . . GR
C1 C 0.6782(3) 0.8368(4) 0.3757(2) 0.0309(11) Uani 1 d . . .
H1A H 0.6502 0.8291 0.4044 0.046 Uiso 1 calc . . GR
H1B H 0.6659 0.9191 0.3565 0.046 Uiso 1 calc . . GR
H1C H 0.7369 0.8293 0.3953 0.046 Uiso 1 calc . . GR
C6 C 0.5767(3) 0.4391(5) 0.21123(19) 0.0285(11) Uani 1 d . . .
C36 C 0.7620(3) 0.7066(5) 0.2077(2) 0.0304(11) Uani 1 d . . .
C37 C 0.7332(3) 0.6242(5) 0.1591(2) 0.0365(12) Uani 1 d . . .
H37 H 0.7034 0.6577 0.1220 0.044 Uiso 1 calc . . R
C43 C 0.9103(3) 0.3043(5) 0.3908(2) 0.0412(13) Uani 1 d . . .
H43A H 0.9499 0.3659 0.4135 0.062 Uiso 1 calc . . GR
H43B H 0.9378 0.2244 0.3893 0.062 Uiso 1 calc . . GR
H43C H 0.8687 0.2904 0.4091 0.062 Uiso 1 calc . . GR
C39 C 0.7905(3) 0.4453(5) 0.2201(2) 0.0302(11) Uani 1 d . . .
C21 C 0.8132(3) 0.8474(4) 0.5240(2) 0.0387(13) Uani 1 d . . .
H21A H 0.8459 0.8576 0.4983 0.058 Uiso 1 calc . . GR
H21B H 0.8129 0.9267 0.5445 0.058 Uiso 1 calc . . GR
H21C H 0.7575 0.8248 0.5007 0.058 Uiso 1 calc . . GR
C24 C 0.9230(3) 0.6866(5) 0.6655(2) 0.0330(12) Uani 1 d . . .
H24 H 0.9499 0.7082 0.7050 0.040 Uiso 1 calc . . R
C42 C 0.8710(3) 0.3535(5) 0.3302(2) 0.0319(11) Uani 1 d . . .
C38 C 0.7480(3) 0.4989(5) 0.1651(2) 0.0388(14) Uani 1 d . . .
H38 H 0.7297 0.4457 0.1320 0.047 Uiso 1 calc . . R
C32 C 0.8646(3) 0.9352(5) 0.3572(2) 0.0407(13) Uani 1 d . . .
H32A H 0.8762 0.8829 0.3921 0.061 Uiso 1 calc . . GR
H32B H 0.8278 1.0038 0.3590 0.061 Uiso 1 calc . . GR
H32C H 0.9153 0.9708 0.3550 0.061 Uiso 1 calc . . GR
C23 C 0.8912(3) 0.7782(5) 0.6256(2) 0.0328(12) Uani 1 d . . .
H23 H 0.8974 0.8644 0.6370 0.039 Uiso 1 calc . . R
C41 C 0.8501(3) 0.2714(5) 0.2826(2) 0.0382(13) Uani 1 d . . .
H41 H 0.8645 0.1847 0.2879 0.046 Uiso 1 calc . . R
C40 C 0.8090(3) 0.3164(5) 0.2284(2) 0.0389(13) Uani 1 d . . .
H40 H 0.7929 0.2604 0.1962 0.047 Uiso 1 calc . . R
C35 C 0.7511(3) 0.8382(5) 0.2029(2) 0.0367(12) Uani 1 d . . .
H35 H 0.7217 0.8751 0.1666 0.044 Uiso 1 calc . . R
C34 C 0.7828(3) 0.9121(5) 0.2505(2) 0.0361(12) Uani 1 d . . .
H34 H 0.7763 1.0011 0.2475 0.043 Uiso 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 O2 2.214(3) . ?
Dy1 O1 2.205(3) . ?
Dy1 O3 2.247(3) . ?
Dy1 O4 2.351(3) . ?
Dy1 N1 2.597(3) . ?
Dy1 N2 2.568(3) . ?
Dy1 N3 2.626(4) . ?
Cl4 C18 1.748(5) . ?
Cl3 C16 1.744(4) . ?
Cl2 C8 1.741(5) . ?
Cl1 C6 1.746(5) . ?
Cl5 C26 1.746(5) . ?
Cl6 C28 1.747(5) . ?
O2 C19 1.297(5) . ?
O1 C9 1.309(5) . ?
O3 C29 1.301(5) . ?
O4 H4 0.881(9) . ?
O4 C31 1.422(6) . ?
N1 C2 1.332(5) . ?
N1 C10 1.367(5) . ?
N2 C12 1.333(5) . ?
N2 C20 1.373(5) . ?
N4 C45 1.358(6) . ?
N4 C33 1.337(6) . ?
N5 C44 1.356(6) . ?
N5 C42 1.326(6) . ?
N3 C30 1.372(6) . ?
N3 C22 1.321(6) . ?
C12 C13 1.412(6) . ?
C12 C11 1.497(6) . ?
C20 C19 1.440(6) . ?
C20 C15 1.418(6) . ?
C5 C4 1.417(6) . ?
C5 C10 1.419(6) . ?
C5 C6 1.416(6) . ?
C19 C18 1.391(6) . ?
C15 C16 1.417(6) . ?
C15 C14 1.410(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(6) . ?
C17 C16 1.363(7) . ?
C45 C44 1.446(6) . ?
C45 C36 1.408(6) . ?
C2 C3 1.423(6) . ?
C2 C1 1.489(6) . ?
C4 H4A 0.9500 . ?
C4 C3 1.356(6) . ?
C10 C9 1.444(6) . ?
C29 C28 1.395(6) . ?
C29 C30 1.438(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.357(6) . ?
C3 H3 0.9500 . ?
C28 C27 1.390(7) . ?
C44 C39 1.412(6) . ?
C30 C25 1.421(6) . ?
C9 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(6) . ?
C7 C6 1.363(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.356(7) . ?
C22 C21 1.484(7) . ?
C22 C23 1.422(6) . ?
C26 C25 1.410(7) . ?
C13 H13 0.9500 . ?
C33 C32 1.492(7) . ?
C33 C34 1.415(7) . ?
C25 C24 1.412(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C36 C37 1.425(7) . ?
C36 C35 1.407(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.353(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.503(7) . ?
C39 C38 1.419(7) . ?
C39 C40 1.403(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.357(7) . ?
C42 C41 1.399(7) . ?
C38 H38 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C23 H23 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.365(7) . ?
C40 H40 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.358(7) . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O3 130.03(10) . . ?
O2 Dy1 O4 113.59(12) . . ?
O2 Dy1 N1 79.60(10) . . ?
O2 Dy1 N2 67.59(11) . . ?
O2 Dy1 N3 78.22(11) . . ?
O1 Dy1 O2 125.21(11) . . ?
O1 Dy1 O3 88.25(11) . . ?
O1 Dy1 O4 99.42(11) . . ?
O1 Dy1 N1 67.31(11) . . ?
O1 Dy1 N2 88.61(11) . . ?
O1 Dy1 N3 154.09(11) . . ?
O3 Dy1 O4 92.41(12) . . ?
O3 Dy1 N1 150.08(11) . . ?
O3 Dy1 N2 78.91(11) . . ?
O3 Dy1 N3 66.42(11) . . ?
O4 Dy1 N1 75.75(11) . . ?
O4 Dy1 N2 168.05(11) . . ?
O4 Dy1 N3 77.35(11) . . ?
N1 Dy1 N3 134.26(11) . . ?
N2 Dy1 N1 115.75(11) . . ?
N2 Dy1 N3 91.55(11) . . ?
C19 O2 Dy1 123.0(3) . . ?
C9 O1 Dy1 125.6(3) . . ?
C29 O3 Dy1 121.9(3) . . ?
Dy1 O4 H4 118.6(15) . . ?
C31 O4 Dy1 128.8(3) . . ?
C31 O4 H4 107.0(15) . . ?
C2 N1 Dy1 129.8(3) . . ?
C2 N1 C10 118.3(4) . . ?
C10 N1 Dy1 111.7(3) . . ?
C12 N2 Dy1 130.4(3) . . ?
C12 N2 C20 118.6(4) . . ?
C20 N2 Dy1 110.4(3) . . ?
C33 N4 C45 118.5(4) . . ?
C42 N5 C44 119.1(4) . . ?
C30 N3 Dy1 109.7(3) . . ?
C22 N3 Dy1 130.3(3) . . ?
C22 N3 C30 119.2(4) . . ?
N2 C12 C13 121.4(4) . . ?
N2 C12 C11 118.6(4) . . ?
C13 C12 C11 120.1(4) . . ?
N2 C20 C19 115.3(4) . . ?
N2 C20 C15 122.8(4) . . ?
C15 C20 C19 121.8(4) . . ?
C4 C5 C10 116.3(4) . . ?
C6 C5 C4 125.3(4) . . ?
C6 C5 C10 118.4(4) . . ?
O2 C19 C20 119.8(4) . . ?
O2 C19 C18 124.3(4) . . ?
C18 C19 C20 115.8(4) . . ?
C16 C15 C20 117.9(4) . . ?
C14 C15 C20 116.6(4) . . ?
C14 C15 C16 125.5(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C19 C18 Cl4 118.3(3) . . ?
C19 C18 C17 123.4(4) . . ?
C17 C18 Cl4 118.3(3) . . ?
C15 C16 Cl3 119.4(4) . . ?
C17 C16 Cl3 119.3(4) . . ?
C17 C16 C15 121.4(4) . . ?
N4 C45 C44 118.0(4) . . ?
N4 C45 C36 122.7(4) . . ?
C36 C45 C44 119.3(4) . . ?
N1 C2 C3 121.5(4) . . ?
N1 C2 C1 118.0(4) . . ?
C3 C2 C1 120.5(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4A 120.0 . . ?
N1 C10 C5 123.6(4) . . ?
N1 C10 C9 115.5(4) . . ?
C5 C10 C9 120.9(4) . . ?
O3 C29 C28 125.0(4) . . ?
O3 C29 C30 120.3(4) . . ?
C28 C29 C30 114.7(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C29 C28 Cl6 118.1(4) . . ?
C27 C28 Cl6 118.1(4) . . ?
C27 C28 C29 123.7(5) . . ?
N5 C44 C45 118.7(4) . . ?
N5 C44 C39 122.7(4) . . ?
C39 C44 C45 118.7(4) . . ?
N3 C30 C29 115.4(4) . . ?
N3 C30 C25 122.1(4) . . ?
C25 C30 C29 122.5(4) . . ?
O1 C9 C10 119.6(4) . . ?
O1 C9 C8 124.3(4) . . ?
C8 C9 C10 116.1(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(4) . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27 119.8 . . ?
N3 C22 C21 119.0(4) . . ?
N3 C22 C23 121.5(4) . . ?
C23 C22 C21 119.5(4) . . ?
C9 C8 Cl2 118.2(3) . . ?
C9 C8 C7 123.8(4) . . ?
C7 C8 Cl2 118.0(4) . . ?
C27 C26 Cl5 120.0(4) . . ?
C27 C26 C25 120.8(5) . . ?
C25 C26 Cl5 119.1(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
N4 C33 C32 117.1(4) . . ?
N4 C33 C34 121.7(5) . . ?
C34 C33 C32 121.2(5) . . ?
C26 C25 C30 117.8(4) . . ?
C26 C25 C24 125.0(4) . . ?
C24 C25 C30 117.2(4) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C6 Cl1 119.3(4) . . ?
C7 C6 Cl1 119.6(4) . . ?
C7 C6 C5 121.1(4) . . ?
C45 C36 C37 120.1(5) . . ?
C35 C36 C45 117.4(5) . . ?
C35 C36 C37 122.5(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(5) . . ?
C38 C37 H37 119.7 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C44 C39 C38 120.1(5) . . ?
C40 C39 C44 116.5(5) . . ?
C40 C39 C38 123.3(5) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
N5 C42 C43 117.6(4) . . ?
N5 C42 C41 121.8(5) . . ?
C41 C42 C43 120.6(5) . . ?
C37 C38 C39 121.2(5) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C42 C41 H41 120.2 . . ?
C40 C41 C42 119.6(5) . . ?
C40 C41 H41 120.2 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 C36 119.7(5) . . ?
C34 C35 H35 120.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bbbb
_database_code_depnum_ccdc_archive 'CCDC 1888147'
loop_
_audit_author_name
_audit_author_address
'Xiong-Feng Ma'
;Guangxi Normal University
China
;
_audit_update_record             
;
2019-01-01 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_audit_creation_date             2018-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H23 Br6 Dy N3 O4, C14 H12 N2'
_chemical_formula_sum            'C45 H35 Br6 Dy N5 O4'
_chemical_formula_weight         1351.74
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   18.39(4)
_cell_length_b                   11.17(2)
_cell_length_c                   25.90(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.69(3)
_cell_angle_gamma                90.00
_cell_volume                     5037(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4487
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38101
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6481
_reflns_number_total             8866
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8866
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0740P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 O4-H4
 0.85 with sigma of 0.01
 C9-H1
 1.84705 with sigma of 0.02
 Dy1-H1
 2.831307 with sigma of 0.02
 C31-H4
 1.94076 with sigma of 0.02
 Dy1-H4
 2.960227 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C23(H23), C24(H24), C4(H4a), C3(H3), C37(H37), C7(H7), C13(H13),
 C14(H14), C17(H17), C40(H40), C41(H41), C35(H35), C38(H38), C34(H34)
4.b Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C1(H1a,H1b,H1c), C21(H21a,H21b,H21c), C43(H43a,H43b,
 H43c), C32(H32a,H32b,H32c), C31(H31a,H31b,H31c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.749169(16) 0.47691(3) 0.451006(11) 0.03332(11) Uani 1 d . . D .
Br4 Br 0.59264(5) 0.11805(6) 0.50909(3) 0.0555(2) Uani 1 d . . . .
Br5 Br 0.99807(5) 0.51945(8) 0.76068(3) 0.0679(2) Uani 1 d . . . .
Br1 Br 0.52027(5) 0.54003(8) 0.13701(3) 0.0679(3) Uani 1 d . . . .
Br2 Br 0.66841(6) 0.86200(7) 0.31757(4) 0.0720(3) Uani 1 d . . . .
Br3 Br 0.50197(5) 0.46830(9) 0.64260(4) 0.0748(3) Uani 1 d . . . .
Br6 Br 0.89628(6) 0.84962(7) 0.57636(4) 0.0846(3) Uani 1 d . . . .
O2 O 0.6667(2) 0.3471(3) 0.47201(17) 0.0420(10) Uani 1 d . . . U
O1 O 0.7156(2) 0.6185(4) 0.38477(17) 0.0433(11) Uani 1 d . . D U
H1 H 0.747(2) 0.677(3) 0.3856(11) 0.065 Uiso 1 d . . DR .
O3 O 0.8350(2) 0.6107(4) 0.50864(18) 0.0448(11) Uani 1 d . . . U
O4 O 0.8511(3) 0.3864(5) 0.42317(19) 0.0594(13) Uani 1 d . . D U
H4 H 0.8420(15) 0.363(7) 0.3903(10) 0.089 Uiso 1 d . . DR .
N2 N 0.6599(3) 0.5821(4) 0.5004(2) 0.0380(12) Uani 1 d . . . .
N1 N 0.6750(3) 0.3899(4) 0.3490(2) 0.0347(12) Uani 1 d . . . .
N3 N 0.8419(3) 0.3802(4) 0.5479(2) 0.0388(12) Uani 1 d . . . .
C19 C 0.6299(3) 0.3726(5) 0.5085(2) 0.0349(14) Uani 1 d . . . .
C2 C 0.6544(3) 0.2751(5) 0.3326(2) 0.0360(14) Uani 1 d . . . .
C25 C 0.9145(4) 0.4472(6) 0.6453(3) 0.0418(16) Uani 1 d . . . .
C20 C 0.6264(3) 0.4952(5) 0.5263(2) 0.0355(14) Uani 1 d . . . .
C30 C 0.8750(3) 0.4708(5) 0.5865(3) 0.0364(14) Uani 1 d . . . .
N5 N 0.8365(3) 0.2737(6) 0.3123(2) 0.0528(15) Uani 1 d . . . .
C12 C 0.6529(4) 0.7011(6) 0.5113(3) 0.0439(16) Uani 1 d . . . .
C6 C 0.5792(4) 0.5628(7) 0.2155(3) 0.0446(16) Uani 1 d . . . .
C10 C 0.6493(3) 0.4814(5) 0.3100(2) 0.0329(13) Uani 1 d . . . .
C9 C 0.6715(3) 0.6043(5) 0.3306(2) 0.0347(14) Uani 1 d . . D .
C27 C 0.9389(4) 0.6632(7) 0.6609(3) 0.0517(18) Uani 1 d . . . .
H27 H 0.9591 0.7267 0.6843 0.062 Uiso 1 calc . . R .
C5 C 0.6014(4) 0.4593(6) 0.2520(3) 0.0399(15) Uani 1 d . . . .
C28 C 0.9004(4) 0.6863(6) 0.6021(3) 0.0496(17) Uani 1 d . . . .
N4 N 0.8538(3) 0.5233(5) 0.3241(3) 0.0552(15) Uani 1 d . . . .
C26 C 0.9449(4) 0.5471(7) 0.6813(3) 0.0488(17) Uani 1 d . . . .
C29 C 0.8685(3) 0.5937(6) 0.5634(3) 0.0392(15) Uani 1 d . . . .
C23 C 0.8900(4) 0.2333(7) 0.6228(3) 0.0533(18) Uani 1 d . . . .
H23 H 0.8949 0.1532 0.6332 0.064 Uiso 1 calc . . R .
C36 C 0.7896(4) 0.5532(8) 0.2217(4) 0.063(2) Uani 1 d . . . .
C15 C 0.5873(3) 0.5285(6) 0.5657(3) 0.0429(16) Uani 1 d . . . .
C22 C 0.8506(4) 0.2642(6) 0.5657(3) 0.0489(17) Uani 1 d . . . .
C11 C 0.6818(4) 0.7956(6) 0.4792(3) 0.0563(19) Uani 1 d . . . .
H11A H 0.7318 0.7733 0.4783 0.084 Uiso 1 calc . . GR .
H11B H 0.6848 0.8721 0.4967 0.084 Uiso 1 calc . . GR .
H11C H 0.6469 0.8005 0.4426 0.084 Uiso 1 calc . . GR .
C1 C 0.6832(4) 0.1756(6) 0.3764(3) 0.0515(18) Uani 1 d . . . .
H1A H 0.7352 0.1923 0.3983 0.077 Uiso 1 calc . . GR .
H1B H 0.6812 0.0995 0.3588 0.077 Uiso 1 calc . . GR .
H1C H 0.6512 0.1735 0.3993 0.077 Uiso 1 calc . . GR .
C24 C 0.9208(4) 0.3224(7) 0.6624(3) 0.0527(18) Uani 1 d . . . .
H24 H 0.9447 0.3018 0.6987 0.063 Uiso 1 calc . . R .
C4 C 0.5806(4) 0.3376(6) 0.2367(3) 0.0478(17) Uani 1 d . . . .
H4A H 0.5514 0.3190 0.2010 0.057 Uiso 1 calc . . R .
C8 C 0.6438(4) 0.6983(6) 0.2920(3) 0.0442(16) Uani 1 d . . . .
C44 C 0.8059(3) 0.3454(6) 0.2652(3) 0.0455(17) Uani 1 d . . . .
C3 C 0.6048(4) 0.2466(6) 0.2760(3) 0.0491(17) Uani 1 d . . . .
H3 H 0.5897 0.1679 0.2667 0.059 Uiso 1 calc . . R .
C37 C 0.7491(5) 0.4957(9) 0.1680(4) 0.077(3) Uani 1 d . . . .
H37 H 0.7317 0.5434 0.1370 0.092 Uiso 1 calc . . R .
C18 C 0.5939(4) 0.2839(6) 0.5319(3) 0.0403(15) Uani 1 d . . . .
C7 C 0.6002(4) 0.6788(7) 0.2347(3) 0.0522(19) Uani 1 d . . . .
H7 H 0.5864 0.7435 0.2109 0.063 Uiso 1 calc . . R .
C45 C 0.8168(4) 0.4763(6) 0.2715(3) 0.0483(17) Uani 1 d . . . .
C13 C 0.6155(4) 0.7385(6) 0.5505(3) 0.0521(18) Uani 1 d . . . .
H13 H 0.6130 0.8195 0.5580 0.063 Uiso 1 calc . . R .
C14 C 0.5837(4) 0.6555(6) 0.5769(3) 0.0532(18) Uani 1 d . . . .
H14 H 0.5600 0.6811 0.6018 0.064 Uiso 1 calc . . R .
C21 C 0.8167(5) 0.1634(6) 0.5225(3) 0.064(2) Uani 1 d . . . .
H21A H 0.7644 0.1823 0.5021 0.095 Uiso 1 calc . . GR .
H21B H 0.8185 0.0881 0.5407 0.095 Uiso 1 calc . . GR .
H21C H 0.8464 0.1582 0.4981 0.095 Uiso 1 calc . . GR .
C16 C 0.5537(4) 0.4322(7) 0.5888(3) 0.0488(17) Uani 1 d . . . .
C17 C 0.5570(4) 0.3141(6) 0.5720(3) 0.0482(17) Uani 1 d . . . .
H17 H 0.5350 0.2537 0.5868 0.058 Uiso 1 calc . . R .
C40 C 0.7567(5) 0.1664(9) 0.2077(4) 0.074(2) Uani 1 d . . . .
H40 H 0.7302 0.1304 0.1746 0.089 Uiso 1 calc . . R .
C43 C 0.8686(5) 0.0755(7) 0.3590(4) 0.078(2) Uani 1 d . . . .
H43A H 0.9196 0.0543 0.3601 0.116 Uiso 1 calc . . GR .
H43B H 0.8390 0.0041 0.3577 0.116 Uiso 1 calc . . GR .
H43C H 0.8708 0.1205 0.3911 0.116 Uiso 1 calc . . GR .
C32 C 0.9062(5) 0.6925(8) 0.3883(4) 0.089(3) Uani 1 d . . . .
H32A H 0.8674 0.7242 0.4020 0.134 Uiso 1 calc . . GR .
H32B H 0.9416 0.7548 0.3872 0.134 Uiso 1 calc . . GR .
H32C H 0.9332 0.6291 0.4117 0.134 Uiso 1 calc . . GR .
C39 C 0.7661(4) 0.2933(7) 0.2118(3) 0.0558(19) Uani 1 d . . . .
C41 C 0.7885(5) 0.0980(8) 0.2545(4) 0.070(2) Uani 1 d . . . .
H41 H 0.7833 0.0151 0.2523 0.084 Uiso 1 calc . . R .
C33 C 0.8675(4) 0.6423(8) 0.3295(4) 0.065(2) Uani 1 d . . . .
C35 C 0.8069(5) 0.6768(8) 0.2307(4) 0.080(3) Uani 1 d . . . .
H35 H 0.7916 0.7296 0.2014 0.096 Uiso 1 calc . . R .
C42 C 0.8298(4) 0.1533(7) 0.3071(3) 0.0570(19) Uani 1 d . . . .
C38 C 0.7368(5) 0.3741(10) 0.1631(3) 0.081(3) Uani 1 d . . . .
H38 H 0.7101 0.3415 0.1292 0.097 Uiso 1 calc . . R .
C31 C 0.9342(4) 0.3723(8) 0.4523(3) 0.079(3) Uani 1 d . . D .
H31A H 0.9630 0.4077 0.4311 0.119 Uiso 1 calc . . GR .
H31B H 0.9465 0.2887 0.4575 0.119 Uiso 1 calc . . GR .
H31C H 0.9470 0.4114 0.4871 0.119 Uiso 1 calc . . GR .
C34 C 0.8464(5) 0.7207(8) 0.2827(5) 0.082(3) Uani 1 d . . . .
H34 H 0.8593 0.8014 0.2872 0.099 Uiso 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 O2 2.286(5) . ?
Dy1 O1 2.269(5) . ?
Dy1 O3 2.333(5) . ?
Dy1 O4 2.433(5) . ?
Dy1 N2 2.657(6) . ?
Dy1 N1 2.733(6) . ?
Dy1 N3 2.761(6) . ?
Br4 C18 1.942(7) . ?
Br5 C26 1.996(8) . ?
Br1 C6 1.991(7) . ?
Br2 C8 1.948(7) . ?
Br3 C16 1.963(7) . ?
Br6 C28 1.935(8) . ?
O2 C19 1.358(7) . ?
O1 C9 1.386(7) . ?
O3 C29 1.367(8) . ?
O4 C31 1.480(9) . ?
N2 C20 1.427(8) . ?
N2 C12 1.372(8) . ?
N1 C2 1.366(8) . ?
N1 C10 1.409(8) . ?
N3 C30 1.416(8) . ?
N3 C22 1.368(8) . ?
C19 C20 1.452(9) . ?
C19 C18 1.429(8) . ?
C2 C1 1.555(9) . ?
C2 C3 1.491(9) . ?
C25 C30 1.485(9) . ?
C25 C26 1.447(10) . ?
C25 C24 1.456(10) . ?
C20 C15 1.471(9) . ?
C30 C29 1.486(9) . ?
N5 C44 1.416(9) . ?
N5 C42 1.353(9) . ?
C12 C11 1.539(9) . ?
C12 C13 1.459(9) . ?
C6 C5 1.466(9) . ?
C6 C7 1.396(10) . ?
C10 C9 1.483(8) . ?
C10 C5 1.497(9) . ?
C9 C8 1.426(9) . ?
C27 C28 1.483(10) . ?
C27 C26 1.391(10) . ?
C5 C4 1.433(9) . ?
C28 C29 1.428(9) . ?
N4 C45 1.413(9) . ?
N4 C33 1.353(10) . ?
C23 C22 1.463(10) . ?
C23 C24 1.410(10) . ?
C36 C37 1.497(13) . ?
C36 C45 1.495(10) . ?
C36 C35 1.419(12) . ?
C15 C14 1.454(10) . ?
C15 C16 1.461(10) . ?
C22 C21 1.569(10) . ?
C4 C3 1.407(10) . ?
C8 C7 1.460(10) . ?
C44 C45 1.478(10) . ?
C44 C39 1.461(10) . ?
C37 C38 1.375(13) . ?
C18 C17 1.451(9) . ?
C13 C14 1.388(10) . ?
C16 C17 1.396(10) . ?
C40 C39 1.428(12) . ?
C40 C41 1.393(12) . ?
C43 C42 1.567(11) . ?
C32 C33 1.563(12) . ?
C39 C38 1.504(12) . ?
C41 C42 1.467(11) . ?
C33 C34 1.443(12) . ?
C35 C34 1.399(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O3 128.20(18) . . ?
O2 Dy1 O4 116.1(2) . . ?
O2 Dy1 N2 66.83(19) . . ?
O2 Dy1 N1 80.84(18) . . ?
O2 Dy1 N3 78.44(19) . . ?
O1 Dy1 O2 125.56(18) . . ?
O1 Dy1 O3 90.1(2) . . ?
O1 Dy1 O4 96.57(19) . . ?
O1 Dy1 N2 89.75(19) . . ?
O1 Dy1 N1 65.59(19) . . ?
O1 Dy1 N3 153.99(16) . . ?
O3 Dy1 O4 91.6(2) . . ?
O3 Dy1 N2 78.7(2) . . ?
O3 Dy1 N1 150.66(15) . . ?
O3 Dy1 N3 64.86(18) . . ?
O4 Dy1 N2 168.48(15) . . ?
O4 Dy1 N1 76.05(18) . . ?
O4 Dy1 N3 78.3(2) . . ?
N2 Dy1 N1 115.40(19) . . ?
N2 Dy1 N3 91.9(2) . . ?
N1 Dy1 N3 135.26(18) . . ?
C19 O2 Dy1 123.3(4) . . ?
C9 O1 Dy1 127.9(4) . . ?
C29 O3 Dy1 124.2(4) . . ?
C31 O4 Dy1 131.4(4) . . ?
C20 N2 Dy1 110.6(4) . . ?
C12 N2 Dy1 129.7(4) . . ?
C12 N2 C20 118.7(5) . . ?
C2 N1 Dy1 129.6(4) . . ?
C2 N1 C10 117.5(5) . . ?
C10 N1 Dy1 112.6(4) . . ?
C30 N3 Dy1 111.3(4) . . ?
C22 N3 Dy1 130.4(4) . . ?
C22 N3 C30 117.4(5) . . ?
O2 C19 C20 120.1(5) . . ?
O2 C19 C18 123.4(5) . . ?
C18 C19 C20 116.5(5) . . ?
N1 C2 C1 116.6(5) . . ?
N1 C2 C3 121.8(6) . . ?
C3 C2 C1 121.5(6) . . ?
C26 C25 C30 119.1(6) . . ?
C26 C25 C24 124.4(6) . . ?
C24 C25 C30 116.5(6) . . ?
N2 C20 C19 115.0(5) . . ?
N2 C20 C15 122.3(5) . . ?
C19 C20 C15 122.6(6) . . ?
N3 C30 C25 123.8(5) . . ?
N3 C30 C29 114.5(5) . . ?
C25 C30 C29 121.7(6) . . ?
C42 N5 C44 118.6(6) . . ?
N2 C12 C11 118.9(6) . . ?
N2 C12 C13 121.0(6) . . ?
C13 C12 C11 120.0(6) . . ?
C5 C6 Br1 120.4(5) . . ?
C7 C6 Br1 118.6(5) . . ?
C7 C6 C5 121.0(6) . . ?
N1 C10 C9 115.0(5) . . ?
N1 C10 C5 123.7(5) . . ?
C9 C10 C5 121.3(5) . . ?
O1 C9 C10 118.4(5) . . ?
O1 C9 C8 125.9(5) . . ?
C8 C9 C10 115.7(6) . . ?
C26 C27 C28 120.4(6) . . ?
C6 C5 C10 117.9(6) . . ?
C4 C5 C6 125.1(6) . . ?
C4 C5 C10 117.0(6) . . ?
C27 C28 Br6 118.1(5) . . ?
C29 C28 Br6 118.7(5) . . ?
C29 C28 C27 123.2(6) . . ?
C33 N4 C45 118.8(7) . . ?
C25 C26 Br5 120.4(5) . . ?
C27 C26 Br5 119.2(5) . . ?
C27 C26 C25 120.4(6) . . ?
O3 C29 C30 119.8(5) . . ?
O3 C29 C28 125.0(6) . . ?
C28 C29 C30 115.2(6) . . ?
C24 C23 C22 121.4(7) . . ?
C45 C36 C37 119.0(8) . . ?
C35 C36 C37 126.0(8) . . ?
C35 C36 C45 115.0(8) . . ?
C14 C15 C20 116.7(6) . . ?
C14 C15 C16 125.7(6) . . ?
C16 C15 C20 117.5(6) . . ?
N3 C22 C23 122.1(6) . . ?
N3 C22 C21 117.5(6) . . ?
C23 C22 C21 120.5(6) . . ?
C23 C24 C25 118.7(6) . . ?
C3 C4 C5 119.3(6) . . ?
C9 C8 Br2 117.4(5) . . ?
C9 C8 C7 124.0(6) . . ?
C7 C8 Br2 118.5(5) . . ?
N5 C44 C45 117.5(6) . . ?
N5 C44 C39 122.0(6) . . ?
C39 C44 C45 120.5(6) . . ?
C4 C3 C2 120.7(6) . . ?
C38 C37 C36 121.8(8) . . ?
C19 C18 Br4 119.7(5) . . ?
C19 C18 C17 121.8(6) . . ?
C17 C18 Br4 118.5(5) . . ?
C6 C7 C8 119.9(6) . . ?
N4 C45 C36 122.8(7) . . ?
N4 C45 C44 118.7(6) . . ?
C44 C45 C36 118.5(7) . . ?
C14 C13 C12 121.3(6) . . ?
C13 C14 C15 120.0(6) . . ?
C15 C16 Br3 120.2(5) . . ?
C17 C16 Br3 119.7(5) . . ?
C17 C16 C15 120.1(6) . . ?
C16 C17 C18 121.4(6) . . ?
C41 C40 C39 118.2(8) . . ?
C44 C39 C38 119.4(8) . . ?
C40 C39 C44 118.5(7) . . ?
C40 C39 C38 122.0(8) . . ?
C40 C41 C42 121.7(8) . . ?
N4 C33 C32 117.7(8) . . ?
N4 C33 C34 121.2(8) . . ?
C34 C33 C32 121.1(8) . . ?
C34 C35 C36 121.2(8) . . ?
N5 C42 C43 117.7(7) . . ?
N5 C42 C41 120.9(7) . . ?
C41 C42 C43 121.4(7) . . ?
C37 C38 C39 120.7(8) . . ?
C35 C34 C33 120.9(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_1212_6_0m
_database_code_depnum_ccdc_archive 'CCDC 1888146'
loop_
_audit_author_name
_audit_author_address
'Xiong-Feng Ma'
;Guangxi Normal University
China
;
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C11 H10 Br2 Dy N4 O11, C14 H12 N2, C14 H13 N2'
_chemical_formula_sum            'C39 H35 Br2 Dy N8 O11'
_chemical_formula_weight         1114.07
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3824(5)
_cell_length_b                   18.8386(11)
_cell_length_c                   21.0988(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.618(2)
_cell_angle_gamma                90.00
_cell_volume                     4068.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    3.872
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0856 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.8051.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55058
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                5997
_reflns_number_total             7991
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.629
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7991
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0489P)²+9.1093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1050
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-H13
 0.87 with sigma of 0.01
 C11-H13
 1.926775 with sigma of 0.02
 Dy1-H13
 2.898999 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O5) \\sim Ueq,
Uanis(O3) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O8) \\sim
Ueq, Uanis(O7) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O3(0.5) O8(0.5) O7(0.5) O4(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4), C18(H18), C17(H17), C28(H28), C14(H14), C35(H35),
 C31(H31), C15(H15), C32(H32), C29(H29), C20(H20), C34(H34), C21(H21)
5.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C12(H12a,H12b,H12c), C37(H37a,H37b,H37c), C26(H26a,H26b,
 H26c), C11(H11a,H11b,H11c), C23(H23a,H23b,H23c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.67435(2) 0.387142(13) 0.266150(12) 0.01917(8) Uani 1 d . . D .
Br2 Br 0.32617(6) 0.38416(3) 0.41988(3) 0.03175(15) Uani 1 d . . . .
Br1 Br 0.34088(6) 0.08458(3) 0.40302(3) 0.03632(16) Uani 1 d . . . .
O1 O 0.5259(4) 0.37259(19) 0.32912(19) 0.0240(9) Uani 1 d . . . U
O13 O 0.5125(4) 0.3616(2) 0.17799(19) 0.0299(9) Uani 1 d . . D U
H13 H 0.456(4) 0.327(2) 0.1796(16) 0.045 Uiso 1 d . . DR .
O2 O 0.8053(4) 0.3611(2) 0.3730(2) 0.0346(10) Uani 1 d . . . U
N6 N 0.4730(4) 0.2170(3) 0.1039(2) 0.0259(11) Uani 1 d . . . .
O11 O 0.5459(4) 0.4969(2) 0.2474(2) 0.0439(12) Uani 1 d . . . U
N5 N 0.3178(4) 0.2680(3) 0.1867(2) 0.0234(10) Uani 1 d . . . .
N1 N 0.6247(4) 0.2568(2) 0.2806(2) 0.0188(9) Uani 1 d . . . .
N7 N 0.8043(4) 0.2008(3) 0.4410(2) 0.0263(11) Uani 1 d . . . .
N4 N 0.5977(5) 0.5255(3) 0.2995(3) 0.0311(12) Uani 1 d . . . .
N8 N 0.7054(5) 0.3212(3) 0.4881(2) 0.0257(11) Uani 1 d . . . .
O12 O 0.5543(5) 0.5789(3) 0.3206(3) 0.0608(16) Uani 1 d . . . U
C5 C 0.4972(5) 0.1787(3) 0.3392(3) 0.0216(12) Uani 1 d . . . .
C10 C 0.5377(5) 0.2468(3) 0.3225(3) 0.0198(11) Uani 1 d . . . .
C2 C 0.6705(5) 0.2008(3) 0.2543(3) 0.0234(12) Uani 1 d . . . .
C24 C 0.4113(5) 0.1686(3) 0.1364(3) 0.0235(12) Uani 1 d . . . .
C7 C 0.3566(5) 0.2343(3) 0.4056(3) 0.0233(12) Uani 1 d . . . .
H7 H 0.2938 0.2303 0.4334 0.028 Uiso 1 calc . . R .
C39 C 0.7168(5) 0.1932(3) 0.4823(3) 0.0242(12) Uani 1 d . . . .
C3 C 0.6374(6) 0.1300(3) 0.2696(3) 0.0306(14) Uani 1 d . . . .
H3 H 0.6748 0.0906 0.2512 0.037 Uiso 1 calc . . R .
C9 C 0.4882(5) 0.3110(3) 0.3471(3) 0.0194(11) Uani 1 d . . . .
C16 C 0.2572(5) 0.1478(3) 0.2108(3) 0.0283(13) Uani 1 d . . . .
N2 N 0.9085(5) 0.3485(4) 0.3552(3) 0.0577(19) Uani 1 d . . . .
C25 C 0.3275(5) 0.1964(3) 0.1796(3) 0.0223(12) Uani 1 d . . . .
C4 C 0.5513(5) 0.1201(3) 0.3109(3) 0.0244(12) Uani 1 d . . . .
H4 H 0.5272 0.0732 0.3209 0.029 Uiso 1 calc . . R .
C27 C 0.8493(6) 0.1421(3) 0.4177(3) 0.0291(13) Uani 1 d . . . .
O9 O 0.9182(7) 0.4483(3) 0.1421(3) 0.084(2) Uani 1 d . . . U
C6 C 0.4056(5) 0.1753(3) 0.3818(3) 0.0251(13) Uani 1 d . . . .
C33 C 0.5819(5) 0.2532(3) 0.5526(3) 0.0268(13) Uani 1 d . . . .
C8 C 0.3991(5) 0.3014(3) 0.3888(3) 0.0238(12) Uani 1 d . . . .
C30 C 0.6716(5) 0.1278(3) 0.5008(3) 0.0286(13) Uani 1 d . . . .
C38 C 0.6687(5) 0.2566(3) 0.5076(3) 0.0238(12) Uani 1 d . . . .
C19 C 0.4259(6) 0.0948(3) 0.1309(3) 0.0332(15) Uani 1 d . . . .
C18 C 0.3568(6) 0.0475(3) 0.1661(3) 0.0397(16) Uani 1 d . . . .
H18 H 0.3694 -0.0023 0.1632 0.048 Uiso 1 calc . . R .
C17 C 0.2732(6) 0.0731(4) 0.2037(3) 0.0401(16) Uani 1 d . . . .
H17 H 0.2251 0.0411 0.2255 0.048 Uiso 1 calc . . R .
C13 C 0.2354(6) 0.2930(4) 0.2236(3) 0.0309(14) Uani 1 d . . . .
C1 C 0.7625(6) 0.2122(3) 0.2074(3) 0.0312(14) Uani 1 d . . . .
H1A H 0.7305 0.2512 0.1783 0.047 Uiso 1 calc . . GR .
H1B H 0.7677 0.1687 0.1824 0.047 Uiso 1 calc . . GR .
H1C H 0.8495 0.2240 0.2308 0.047 Uiso 1 calc . . GR .
C36 C 0.6655(6) 0.3833(3) 0.5094(3) 0.0285(13) Uani 1 d . . . .
C28 C 0.8073(6) 0.0739(3) 0.4334(3) 0.0360(15) Uani 1 d . . . .
H28 H 0.8400 0.0329 0.4151 0.043 Uiso 1 calc . . R .
C14 C 0.1601(6) 0.2468(4) 0.2553(3) 0.0407(18) Uani 1 d . . . .
H14 H 0.1008 0.2657 0.2806 0.049 Uiso 1 calc . . R .
C35 C 0.5829(6) 0.3814(4) 0.5556(3) 0.0359(15) Uani 1 d . . . .
H35 H 0.5557 0.4244 0.5727 0.043 Uiso 1 calc . . R .
C31 C 0.5815(6) 0.1254(4) 0.5456(3) 0.0354(15) Uani 1 d . . . .
H31 H 0.5507 0.0808 0.5578 0.042 Uiso 1 calc . . R .
C22 C 0.5521(6) 0.1918(4) 0.0655(3) 0.0363(15) Uani 1 d . . . .
C12 C 0.2261(6) 0.3723(4) 0.2299(3) 0.0423(17) Uani 1 d . . . .
H12A H 0.3091 0.3908 0.2529 0.063 Uiso 1 calc . . GR .
H12B H 0.1558 0.3840 0.2538 0.063 Uiso 1 calc . . GR .
H12C H 0.2075 0.3937 0.1870 0.063 Uiso 1 calc . . GR .
C15 C 0.1717(6) 0.1759(4) 0.2498(3) 0.0358(16) Uani 1 d . . . .
H15 H 0.1226 0.1450 0.2722 0.043 Uiso 1 calc . . R .
O5 O 1.0101(5) 0.3341(4) 0.3912(3) 0.090(2) Uani 1 d . . . U
C32 C 0.5397(6) 0.1853(4) 0.5705(3) 0.0339(15) Uani 1 d . . . .
H32 H 0.4813 0.1822 0.6006 0.041 Uiso 1 calc . . R .
C29 C 0.7195(6) 0.0666(3) 0.4749(3) 0.0362(15) Uani 1 d . . . .
H29 H 0.6917 0.0209 0.4859 0.043 Uiso 1 calc . . R .
O3 O 0.9064(14) 0.3753(9) 0.2991(7) 0.083(4) Uani 0.50 d . . . U
C20 C 0.5119(7) 0.0708(4) 0.0907(4) 0.0475(19) Uani 1 d . . . .
H20 H 0.5273 0.0214 0.0864 0.057 Uiso 1 calc . . R .
C34 C 0.5415(6) 0.3181(4) 0.5760(3) 0.0345(15) Uani 1 d . . . .
H34 H 0.4842 0.3178 0.6067 0.041 Uiso 1 calc . . R .
C37 C 0.7068(7) 0.4500(3) 0.4816(3) 0.0399(16) Uani 1 d . . . .
H37A H 0.8021 0.4503 0.4849 0.060 Uiso 1 calc . . GR .
H37B H 0.6796 0.4906 0.5053 0.060 Uiso 1 calc . . GR .
H37C H 0.6661 0.4533 0.4364 0.060 Uiso 1 calc . . GR .
C26 C 0.9484(6) 0.1496(4) 0.3741(3) 0.0374(15) Uani 1 d . . . .
H26A H 0.9509 0.1990 0.3599 0.056 Uiso 1 calc . . GR .
H26B H 0.9246 0.1187 0.3366 0.056 Uiso 1 calc . . GR .
H26C H 1.0347 0.1359 0.3973 0.056 Uiso 1 calc . . GR .
C11 C 0.4737(8) 0.4017(4) 0.1196(3) 0.050(2) Uani 1 d . . D .
H11A H 0.4211 0.3716 0.0873 0.075 Uiso 1 calc . . GR .
H11B H 0.5517 0.4179 0.1033 0.075 Uiso 1 calc . . GR .
H11C H 0.4219 0.4429 0.1286 0.075 Uiso 1 calc . . GR .
C21 C 0.5726(7) 0.1191(4) 0.0581(4) 0.0475(19) Uani 1 d . . . .
H21 H 0.6295 0.1035 0.0301 0.057 Uiso 1 calc . . R .
C23 C 0.6207(7) 0.2460(4) 0.0309(3) 0.0468(19) Uani 1 d . . . .
H23A H 0.5685 0.2557 -0.0113 0.070 Uiso 1 calc . . GR .
H23B H 0.7065 0.2278 0.0254 0.070 Uiso 1 calc . . GR .
H23C H 0.6318 0.2900 0.0561 0.070 Uiso 1 calc . . GR .
O10 O 0.6978(4) 0.4950(2) 0.3302(2) 0.0308(9) Uani 1 d . . . U
O6 O 0.7848(5) 0.3743(3) 0.1699(3) 0.0609(16) Uani 1 d . . . U
O8 O 0.8501(8) 0.4647(4) 0.2380(4) 0.0308(19) Uani 0.50 d . . . U
N3 N 0.8418(7) 0.4307(3) 0.1764(4) 0.063(2) Uani 1 d . . . .
O7 O 0.7648(10) 0.4696(5) 0.1972(5) 0.042(2) Uani 0.50 d . . . U
O4 O 0.8948(8) 0.3292(5) 0.2921(4) 0.0219(18) Uani 0.50 d . . . U
H8 H 0.750(6) 0.326(3) 0.454(3) 0.028(17) Uiso 1 d . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.214(4) . ?
Dy1 O13 2.339(4) . ?
Dy1 O2 2.479(4) . ?
Dy1 O11 2.457(4) . ?
Dy1 N1 2.538(4) . ?
Dy1 N4 2.848(5) . ?
Dy1 O3 2.403(14) . ?
Dy1 O10 2.429(4) . ?
Dy1 O6 2.505(5) . ?
Dy1 O8 2.486(8) . ?
Dy1 O7 2.422(9) . ?
Dy1 O4 2.512(8) . ?
Br2 C8 1.896(6) . ?
Br1 C6 1.917(6) . ?
O1 C9 1.301(6) . ?
O13 H13 0.874(9) . ?
O13 C11 1.444(8) . ?
O2 N2 1.217(7) . ?
N6 C24 1.363(7) . ?
N6 C22 1.333(8) . ?
O11 N4 1.260(7) . ?
N5 C25 1.364(7) . ?
N5 C13 1.335(7) . ?
N1 C10 1.379(7) . ?
N1 C2 1.317(7) . ?
N7 C39 1.367(7) . ?
N7 C27 1.327(8) . ?
N4 O12 1.216(6) . ?
N4 O10 1.267(6) . ?
N8 C38 1.358(7) . ?
N8 C36 1.343(7) . ?
N8 H8 0.92(6) . ?
C5 C10 1.413(7) . ?
C5 C4 1.415(8) . ?
C5 C6 1.415(8) . ?
C10 C9 1.445(7) . ?
C2 C3 1.426(8) . ?
C2 C1 1.503(8) . ?
C24 C25 1.459(8) . ?
C24 C19 1.405(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.353(8) . ?
C7 C8 1.404(8) . ?
C39 C30 1.398(8) . ?
C39 C38 1.433(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(8) . ?
C9 C8 1.391(7) . ?
C16 C25 1.401(8) . ?
C16 C17 1.427(9) . ?
C16 C15 1.411(9) . ?
N2 O5 1.223(8) . ?
N2 O3 1.283(15) . ?
N2 O4 1.364(11) . ?
C4 H4 0.9500 . ?
C27 C28 1.415(9) . ?
C27 C26 1.497(8) . ?
O9 N3 1.206(7) . ?
C33 C38 1.415(8) . ?
C33 C32 1.423(9) . ?
C33 C34 1.409(9) . ?
C30 C31 1.437(9) . ?
C30 C29 1.402(9) . ?
C19 C18 1.428(9) . ?
C19 C20 1.405(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.359(10) . ?
C17 H17 0.9500 . ?
C13 C14 1.410(9) . ?
C13 C12 1.504(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C36 C35 1.402(9) . ?
C36 C37 1.480(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.348(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.361(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.347(9) . ?
C22 C21 1.398(10) . ?
C22 C23 1.503(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15 0.9500 . ?
C32 H32 0.9500 . ?
C29 H29 0.9500 . ?
O3 O4 0.885(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.358(11) . ?
C34 H34 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O6 N3 1.213(8) . ?
O8 N3 1.440(11) . ?
O8 O7 1.131(12) . ?
N3 O7 1.219(10) . ?

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 O13 88.39(14) . . ?
O1 Dy1 O2 76.16(14) . . ?
O1 Dy1 O11 77.70(15) . . ?
O1 Dy1 N1 68.43(14) . . ?
O1 Dy1 N4 73.37(14) . . ?
O1 Dy1 O3 125.4(4) . . ?
O1 Dy1 O10 77.59(14) . . ?
O1 Dy1 O6 158.98(15) . . ?
O1 Dy1 O8 146.0(2) . . ?
O1 Dy1 O7 144.9(2) . . ?
O1 Dy1 O4 121.0(2) . . ?
O13 Dy1 O2 153.44(15) . . ?
O13 Dy1 O11 75.31(15) . . ?
O13 Dy1 N1 76.31(14) . . ?
O13 Dy1 N4 101.01(15) . . ?
O13 Dy1 O3 139.8(4) . . ?
O13 Dy1 O10 127.30(14) . . ?
O13 Dy1 O6 72.60(16) . . ?
O13 Dy1 O8 112.9(2) . . ?
O13 Dy1 O7 87.3(3) . . ?
O13 Dy1 O4 126.3(2) . . ?
O2 Dy1 N1 77.94(14) . . ?
O2 Dy1 N4 95.16(15) . . ?
O2 Dy1 O6 117.52(17) . . ?
O2 Dy1 O8 91.2(2) . . ?
O2 Dy1 O4 51.3(2) . . ?
O11 Dy1 O2 120.88(15) . . ?
O11 Dy1 N1 135.90(14) . . ?
O11 Dy1 N4 26.17(15) . . ?
O11 Dy1 O6 105.12(19) . . ?
O11 Dy1 O8 82.4(2) . . ?
O11 Dy1 O4 148.3(2) . . ?
N1 Dy1 N4 141.75(14) . . ?
O3 Dy1 O2 49.3(4) . . ?
O3 Dy1 O11 128.0(4) . . ?
O3 Dy1 N1 95.1(4) . . ?
O3 Dy1 N4 108.8(5) . . ?
O3 Dy1 O10 85.1(5) . . ?
O3 Dy1 O6 69.7(4) . . ?
O3 Dy1 O8 52.0(4) . . ?
O3 Dy1 O7 76.3(4) . . ?
O3 Dy1 O4 20.6(4) . . ?
O10 Dy1 O2 70.79(14) . . ?
O10 Dy1 O11 52.17(14) . . ?
O10 Dy1 N1 138.24(14) . . ?
O10 Dy1 N4 26.28(14) . . ?
O10 Dy1 O6 120.98(16) . . ?
O10 Dy1 O8 68.4(2) . . ?
O10 Dy1 O4 103.8(2) . . ?
O6 Dy1 N1 97.66(17) . . ?
O6 Dy1 N4 118.26(18) . . ?
O6 Dy1 O4 67.1(2) . . ?
O8 Dy1 N1 140.3(2) . . ?
O8 Dy1 N4 76.5(2) . . ?
O8 Dy1 O6 53.8(2) . . ?
O8 Dy1 O4 68.2(3) . . ?
O7 Dy1 O2 117.7(3) . . ?
O7 Dy1 O11 67.6(2) . . ?
O7 Dy1 N1 143.1(2) . . ?
O7 Dy1 N4 73.4(2) . . ?
O7 Dy1 O10 77.6(2) . . ?
O7 Dy1 O6 45.5(2) . . ?
O7 Dy1 O8 26.6(3) . . ?
O7 Dy1 O4 88.8(3) . . ?
O4 Dy1 N1 75.5(2) . . ?
O4 Dy1 N4 128.7(2) . . ?
C9 O1 Dy1 124.0(3) . . ?
Dy1 O13 H13 121.1(14) . . ?
C11 O13 Dy1 129.2(4) . . ?
C11 O13 H13 109.1(14) . . ?
N2 O2 Dy1 97.8(4) . . ?
C22 N6 C24 117.0(5) . . ?
N4 O11 Dy1 94.5(3) . . ?
C13 N5 C25 118.7(5) . . ?
C10 N1 Dy1 112.2(3) . . ?
C2 N1 Dy1 129.0(4) . . ?
C2 N1 C10 118.8(5) . . ?
C27 N7 C39 117.4(5) . . ?
O11 N4 Dy1 59.3(3) . . ?
O11 N4 O10 116.4(5) . . ?
O12 N4 Dy1 169.3(4) . . ?
O12 N4 O11 122.9(6) . . ?
O12 N4 O10 120.7(6) . . ?
O10 N4 Dy1 58.1(3) . . ?
C38 N8 H8 121(4) . . ?
C36 N8 C38 124.1(5) . . ?
C36 N8 H8 114(4) . . ?
C10 C5 C4 116.6(5) . . ?
C10 C5 C6 117.3(5) . . ?
C6 C5 C4 126.1(5) . . ?
N1 C10 C5 122.6(5) . . ?
N1 C10 C9 115.2(5) . . ?
C5 C10 C9 122.2(5) . . ?
N1 C2 C3 122.4(5) . . ?
N1 C2 C1 118.5(5) . . ?
C3 C2 C1 119.1(5) . . ?
N6 C24 C25 117.0(5) . . ?
N6 C24 C19 123.7(5) . . ?
C19 C24 C25 119.3(5) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(5) . . ?
C8 C7 H7 120.2 . . ?
N7 C39 C30 124.1(5) . . ?
N7 C39 C38 117.4(5) . . ?
C30 C39 C38 118.4(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
O1 C9 C10 120.0(5) . . ?
O1 C9 C8 124.4(5) . . ?
C8 C9 C10 115.7(5) . . ?
C25 C16 C17 121.1(6) . . ?
C25 C16 C15 117.2(6) . . ?
C15 C16 C17 121.8(6) . . ?
O2 N2 Dy1 57.7(3) . . ?
O2 N2 O5 124.4(7) . . ?
O2 N2 O3 109.1(8) . . ?
O2 N2 O4 113.5(6) . . ?
O5 N2 Dy1 177.3(5) . . ?
O5 N2 O3 122.8(8) . . ?
O5 N2 O4 119.0(7) . . ?
O3 N2 Dy1 54.6(7) . . ?
O3 N2 O4 38.9(8) . . ?
O4 N2 Dy1 59.7(4) . . ?
N5 C25 C24 119.1(5) . . ?
N5 C25 C16 122.7(5) . . ?
C16 C25 C24 118.1(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4 119.6 . . ?
N7 C27 C28 122.0(6) . . ?
N7 C27 C26 118.0(5) . . ?
C28 C27 C26 119.9(6) . . ?
C5 C6 Br1 119.2(4) . . ?
C7 C6 Br1 118.5(4) . . ?
C7 C6 C5 122.2(5) . . ?
C38 C33 C32 118.6(6) . . ?
C34 C33 C38 117.1(6) . . ?
C34 C33 C32 124.3(5) . . ?
C7 C8 Br2 119.5(4) . . ?
C9 C8 Br2 117.3(4) . . ?
C9 C8 C7 123.1(5) . . ?
C39 C30 C31 119.9(6) . . ?
C39 C30 C29 117.2(5) . . ?
C29 C30 C31 122.9(6) . . ?
N8 C38 C39 120.0(5) . . ?
N8 C38 C33 119.1(5) . . ?
C33 C38 C39 120.9(5) . . ?
C24 C19 C18 120.3(6) . . ?
C20 C19 C24 117.1(6) . . ?
C20 C19 C18 122.6(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.5(6) . . ?
C17 C18 H18 119.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.7 . . ?
N5 C13 C14 121.2(6) . . ?
N5 C13 C12 117.2(6) . . ?
C14 C13 C12 121.6(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N8 C36 C35 117.9(6) . . ?
N8 C36 C37 118.8(5) . . ?
C35 C36 C37 123.2(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.3(6) . . ?
C34 C35 H35 119.8 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
N6 C22 C21 122.6(6) . . ?
N6 C22 C23 116.2(6) . . ?
C21 C22 C23 121.2(6) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15 120.1 . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(6) . . ?
C31 C32 H32 119.5 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 119.0(6) . . ?
C28 C29 H29 120.5 . . ?
N2 O3 Dy1 99.6(8) . . ?
O4 O3 Dy1 86.7(13) . . ?
O4 O3 N2 75.5(13) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(6) . . ?
C21 C20 H20 120.5 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(6) . . ?
C35 C34 H34 119.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O13 C11 H11A 109.5 . . ?
O13 C11 H11B 109.5 . . ?
O13 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 O10 Dy1 95.6(3) . . ?
N3 O6 Dy1 96.0(4) . . ?
N3 O8 Dy1 91.1(5) . . ?
O7 O8 Dy1 73.5(6) . . ?
O7 O8 N3 55.1(7) . . ?
O9 N3 Dy1 175.8(7) . . ?
O9 N3 O6 122.1(7) . . ?
O9 N3 O8 118.3(8) . . ?
O9 N3 O7 126.0(7) . . ?
O6 N3 Dy1 59.3(3) . . ?
O6 N3 O8 116.4(6) . . ?
O6 N3 O7 103.2(7) . . ?
O8 N3 Dy1 59.1(4) . . ?
O7 N3 Dy1 55.4(5) . . ?
O7 N3 O8 49.5(6) . . ?
O8 O7 Dy1 79.9(7) . . ?
O8 O7 N3 75.4(8) . . ?
N3 O7 Dy1 100.1(6) . . ?
N2 O4 Dy1 92.3(5) . . ?
O3 O4 Dy1 72.8(12) . . ?
O3 O4 N2 65.6(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20180525_lfp_whl_1340aaa
_database_code_depnum_ccdc_archive 'CCDC 1888148'
loop_
_audit_author_name
_audit_author_address
'Xiong-Feng Ma'
;Guangxi Normal University
China
;
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H18 Br6 Cl Dy N3 O3, C10 H10 N'
_chemical_formula_sum            'C40 H28 Br6 Cl Dy N4 O3'
_chemical_formula_weight         1290.07
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   17.7059(6)
_cell_length_b                   18.3642(4)
_cell_length_c                   13.6199(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.014(4)
_cell_angle_gamma                90.00
_cell_volume                     4134.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11779
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7860
_cell_measurement_theta_min      3.7050
_exptl_absorpt_coefficient_mu    7.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28403
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.27
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  39.00   1.00   10.00    --   10.68 -57.00-180.00  100
  2  ω    -72.00  78.00   1.00   10.00    --   10.68   0.00-180.00  150
  3  ω    -17.00  11.00   1.00   10.00    --  -11.93 -99.00 -90.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0248840000
_diffrn_orient_matrix_UB_12      -0.0292820000
_diffrn_orient_matrix_UB_13      -0.0272161000
_diffrn_orient_matrix_UB_21      0.0348931000
_diffrn_orient_matrix_UB_22      -0.0218407000
_diffrn_orient_matrix_UB_23      0.0089033000
_diffrn_orient_matrix_UB_31      -0.0026232000
_diffrn_orient_matrix_UB_32      -0.0125572000
_diffrn_orient_matrix_UB_33      0.0478765000
_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'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6139
_reflns_number_total             7701
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0272P)²+1.1480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C14(H14), C23(H23), N4(H4a), C3(H3), C13(H13), C4(H4), C7(H7),
 C17(H17), C24(H24), C36(H36), C37(H37), C39(H39), C33(H33), C38(H38), C34(H34)
2.b Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C1(H1a,H1b,H1c), C11(H11a,H11b,H11c), C31(H31a,H31b,H31c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Dy1 Dy 0.252721(13) 0.544985(10) 0.588198(14) 0.02926(7) Uani 1 d . . .
Br4 Br 0.48000(3) 0.73755(3) 0.62970(4) 0.04858(14) Uani 1 d . . .
Br5 Br 0.42347(4) 0.35222(3) 1.11093(4) 0.05499(16) Uani 1 d . . .
Br6 Br 0.26074(4) 0.26979(3) 0.69057(4) 0.06097(17) Uani 1 d . . .
Br3 Br 0.52873(4) 0.59763(4) 0.28960(4) 0.06426(18) Uani 1 d . . .
Br2 Br 0.05096(4) 0.39651(3) 0.27063(4) 0.06718(18) Uani 1 d . . .
Br1 Br 0.03780(4) 0.64503(4) 0.02356(4) 0.0770(2) Uani 1 d . . .
Cl1 Cl 0.14029(8) 0.60222(6) 0.65499(9) 0.0443(3) Uani 1 d . . .
O3 O 0.25566(18) 0.43518(15) 0.6554(2) 0.0349(7) Uani 1 d . . .
O1 O 0.15284(19) 0.49898(15) 0.4485(2) 0.0373(7) Uani 1 d . . .
O2 O 0.36152(18) 0.61007(15) 0.6056(2) 0.0359(7) Uani 1 d . . .
N1 N 0.1886(2) 0.63966(19) 0.4386(3) 0.0365(9) Uani 1 d . . .
N3 N 0.3263(2) 0.54109(17) 0.7932(3) 0.0303(8) Uani 1 d . . .
N2 N 0.3327(2) 0.49639(19) 0.4762(2) 0.0334(9) Uani 1 d . . .
C29 C 0.2942(3) 0.4166(2) 0.7526(3) 0.0296(10) Uani 1 d . . .
C28 C 0.3021(3) 0.3455(2) 0.7890(3) 0.0340(11) Uani 1 d . . .
C30 C 0.3313(3) 0.4712(2) 0.8297(3) 0.0293(10) Uani 1 d . . .
C19 C 0.3980(3) 0.6088(2) 0.5372(3) 0.0322(10) Uani 1 d . . .
C20 C 0.3834(3) 0.5485(2) 0.4652(3) 0.0323(10) Uani 1 d . . .
C2 C 0.1995(3) 0.7114(3) 0.4378(4) 0.0431(12) Uani 1 d . . .
C27 C 0.3405(3) 0.3271(3) 0.8954(3) 0.0401(12) Uani 1 d . . .
H27 H 0.3432 0.2787 0.9164 0.048 Uiso 1 calc . . R
C10 C 0.1450(3) 0.6048(2) 0.3464(3) 0.0360(11) Uani 1 d . . .
C9 C 0.1280(3) 0.5289(2) 0.3566(3) 0.0363(11) Uani 1 d . . .
C15 C 0.4234(3) 0.5430(3) 0.3916(3) 0.0380(11) Uani 1 d . . .
C14 C 0.4088(3) 0.4790(3) 0.3312(3) 0.0443(12) Uani 1 d . . .
H14 H 0.4323 0.4728 0.2807 0.053 Uiso 1 calc . . R
C18 C 0.4517(3) 0.6614(2) 0.5297(3) 0.0389(11) Uani 1 d . . .
C5 C 0.1158(3) 0.6416(3) 0.2486(3) 0.0435(12) Uani 1 d . . .
C25 C 0.3711(3) 0.4538(2) 0.9382(3) 0.0330(10) Uani 1 d . . .
C23 C 0.3984(3) 0.5809(3) 0.9680(3) 0.0441(12) Uani 1 d . . .
H23 H 0.4209 0.6193 1.0135 0.053 Uiso 1 calc . . R
N4 N 0.1114(3) 0.4519(2) 0.7510(3) 0.0553(12) Uani 1 d . . .
H4A H 0.1106 0.4922 0.7185 0.066 Uiso 1 calc . . R
C3 C 0.1673(3) 0.7510(3) 0.3434(4) 0.0546(14) Uani 1 d . . .
H3 H 0.1724 0.8014 0.3447 0.066 Uiso 1 calc . . R
C12 C 0.3226(3) 0.4349(2) 0.4196(3) 0.0378(11) Uani 1 d . . .
C13 C 0.3612(3) 0.4271(3) 0.3461(3) 0.0448(12) Uani 1 d . . .
H13 H 0.3533 0.3845 0.3067 0.054 Uiso 1 calc . . R
C26 C 0.3736(3) 0.3798(3) 0.9674(3) 0.0371(11) Uani 1 d . . .
C4 C 0.1291(3) 0.7168(3) 0.2510(4) 0.0544(14) Uani 1 d . . .
H4 H 0.1116 0.7434 0.1888 0.065 Uiso 1 calc . . R
C21 C 0.3511(3) 0.6707(2) 0.8180(3) 0.0440(12) Uani 1 d . . .
H21A H 0.3850 0.6761 0.7770 0.066 Uiso 1 calc . . GR
H21B H 0.3680 0.7045 0.8757 0.066 Uiso 1 calc . . GR
H21C H 0.2959 0.6804 0.7747 0.066 Uiso 1 calc . . GR
C22 C 0.3581(3) 0.5945(2) 0.8599(3) 0.0360(11) Uani 1 d . . .
C1 C 0.2433(3) 0.7489(3) 0.5392(4) 0.0533(14) Uani 1 d . . .
H1A H 0.2145 0.7419 0.5863 0.080 Uiso 1 calc . . GR
H1B H 0.2467 0.8001 0.5267 0.080 Uiso 1 calc . . GR
H1C H 0.2968 0.7291 0.5701 0.080 Uiso 1 calc . . GR
C6 C 0.0731(3) 0.6002(3) 0.1587(3) 0.0497(14) Uani 1 d . . .
C8 C 0.0828(3) 0.4941(3) 0.2635(3) 0.0406(12) Uani 1 d . . .
C7 C 0.0568(3) 0.5292(3) 0.1656(3) 0.0466(13) Uani 1 d . . .
H7 H 0.0282 0.5033 0.1051 0.056 Uiso 1 calc . . R
C11 C 0.2738(3) 0.3745(3) 0.4387(4) 0.0509(13) Uani 1 d . . .
H11A H 0.3058 0.3479 0.5002 0.076 Uiso 1 calc . . GR
H11B H 0.2569 0.3424 0.3790 0.076 Uiso 1 calc . . GR
H11C H 0.2269 0.3941 0.4491 0.076 Uiso 1 calc . . GR
C16 C 0.4744(3) 0.6007(3) 0.3878(3) 0.0420(12) Uani 1 d . . .
C32 C 0.0818(4) 0.3939(3) 0.6936(5) 0.0634(16) Uani 1 d . . .
C31 C 0.0493(4) 0.4018(4) 0.5763(4) 0.089(2) Uani 1 d . . .
H31A H 0.0089 0.4394 0.5563 0.133 Uiso 1 calc . . GR
H31B H 0.0256 0.3566 0.5447 0.133 Uiso 1 calc . . GR
H31C H 0.0926 0.4145 0.5526 0.133 Uiso 1 calc . . GR
C17 C 0.4889(3) 0.6580(3) 0.4540(3) 0.0444(12) Uani 1 d . . .
H17 H 0.5232 0.6952 0.4497 0.053 Uiso 1 calc . . R
C24 C 0.4045(3) 0.5122(3) 1.0062(3) 0.0445(12) Uani 1 d . . .
H24 H 0.4310 0.5037 1.0777 0.053 Uiso 1 calc . . R
C35 C 0.1458(4) 0.3880(4) 0.9122(5) 0.0732(19) Uani 1 d . . .
C40 C 0.1435(3) 0.4531(3) 0.8585(4) 0.0527(14) Uani 1 d . . .
C36 C 0.1783(5) 0.3898(5) 1.0240(7) 0.107(3) Uani 1 d . . .
H36 H 0.1811 0.3472 1.0623 0.128 Uiso 1 calc . . R
C37 C 0.2047(5) 0.4527(6) 1.0741(6) 0.109(3) Uani 1 d . . .
H37 H 0.2249 0.4535 1.1472 0.131 Uiso 1 calc . . R
C39 C 0.1718(4) 0.5179(4) 0.9127(4) 0.0714(17) Uani 1 d . . .
H39 H 0.1697 0.5612 0.8762 0.086 Uiso 1 calc . . R
C33 C 0.0838(4) 0.3283(4) 0.7468(7) 0.088(2) Uani 1 d . . .
H33 H 0.0632 0.2862 0.7087 0.105 Uiso 1 calc . . R
C38 C 0.2026(4) 0.5169(5) 1.0195(5) 0.095(2) Uani 1 d . . .
H38 H 0.2226 0.5596 1.0563 0.113 Uiso 1 calc . . R
C34 C 0.1151(5) 0.3256(4) 0.8520(7) 0.098(3) Uani 1 d . . .
H34 H 0.1164 0.2813 0.8858 0.118 Uiso 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 Cl1 2.6822(11) . ?
Dy1 O3 2.207(3) . ?
Dy1 O1 2.247(3) . ?
Dy1 O2 2.207(3) . ?
Dy1 N1 2.609(3) . ?
Dy1 N3 2.625(3) . ?
Dy1 N2 2.583(3) . ?
Br4 C18 1.891(4) . ?
Br5 C26 1.903(4) . ?
Br6 C28 1.888(4) . ?
Br3 C16 1.908(4) . ?
Br2 C8 1.891(5) . ?
Br1 C6 1.905(4) . ?
O3 C29 1.299(5) . ?
O1 C9 1.291(5) . ?
O2 C19 1.310(5) . ?
N1 C2 1.331(5) . ?
N1 C10 1.374(5) . ?
N3 C30 1.368(5) . ?
N3 C22 1.318(5) . ?
N2 C20 1.358(5) . ?
N2 C12 1.342(5) . ?
C29 C28 1.385(6) . ?
C29 C30 1.430(6) . ?
C28 C27 1.404(6) . ?
C30 C25 1.426(6) . ?
C19 C20 1.440(6) . ?
C19 C18 1.385(6) . ?
C20 C15 1.423(6) . ?
C2 C3 1.407(6) . ?
C2 C1 1.489(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.353(6) . ?
C10 C9 1.444(6) . ?
C10 C5 1.416(6) . ?
C9 C8 1.389(6) . ?
C15 C14 1.403(6) . ?
C15 C16 1.405(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.336(7) . ?
C18 C17 1.409(6) . ?
C5 C4 1.399(7) . ?
C5 C6 1.409(7) . ?
C25 C26 1.411(6) . ?
C25 C24 1.401(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.410(6) . ?
C23 C24 1.354(6) . ?
N4 H4A 0.8600 . ?
N4 C32 1.314(7) . ?
N4 C40 1.368(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.350(7) . ?
C12 C13 1.407(6) . ?
C12 C11 1.486(6) . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.499(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C6 C7 1.345(7) . ?
C8 C7 1.402(6) . ?
C7 H7 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C16 C17 1.349(6) . ?
C32 C31 1.499(8) . ?
C32 C33 1.400(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C17 H17 0.9300 . ?
C24 H24 0.9300 . ?
C35 C40 1.394(8) . ?
C35 C36 1.422(10) . ?
C35 C34 1.401(10) . ?
C40 C39 1.396(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.339(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(11) . ?
C39 H39 0.9300 . ?
C39 C38 1.358(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.339(10) . ?
C38 H38 0.9300 . ?
C34 H34 0.9300 . ?

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 Cl1 97.31(8) . . ?
O3 Dy1 O1 84.37(10) . . ?
O3 Dy1 N1 150.66(11) . . ?
O3 Dy1 N3 66.74(10) . . ?
O3 Dy1 N2 89.59(11) . . ?
O1 Dy1 Cl1 88.85(8) . . ?
O1 Dy1 N1 66.38(11) . . ?
O1 Dy1 N3 146.13(10) . . ?
O1 Dy1 N2 78.56(11) . . ?
O2 Dy1 Cl1 118.49(8) . . ?
O2 Dy1 O3 124.09(11) . . ?
O2 Dy1 O1 133.35(10) . . ?
O2 Dy1 N1 80.87(11) . . ?
O2 Dy1 N3 79.58(10) . . ?
O2 Dy1 N2 66.95(11) . . ?
N1 Dy1 Cl1 80.56(8) . . ?
N1 Dy1 N3 139.47(10) . . ?
N3 Dy1 Cl1 78.21(8) . . ?
N2 Dy1 Cl1 165.01(8) . . ?
N2 Dy1 N1 86.90(11) . . ?
N2 Dy1 N3 116.77(11) . . ?
C29 O3 Dy1 126.0(3) . . ?
C9 O1 Dy1 123.5(3) . . ?
C19 O2 Dy1 123.2(3) . . ?
C2 N1 Dy1 129.9(3) . . ?
C2 N1 C10 119.3(4) . . ?
C10 N1 Dy1 110.4(3) . . ?
C30 N3 Dy1 110.8(2) . . ?
C22 N3 Dy1 129.7(3) . . ?
C22 N3 C30 119.5(3) . . ?
C20 N2 Dy1 110.3(2) . . ?
C12 N2 Dy1 129.9(3) . . ?
C12 N2 C20 119.1(4) . . ?
O3 C29 C28 124.1(4) . . ?
O3 C29 C30 119.9(4) . . ?
C28 C29 C30 116.0(4) . . ?
C29 C28 Br6 118.5(3) . . ?
C29 C28 C27 123.1(4) . . ?
C27 C28 Br6 118.5(3) . . ?
N3 C30 C29 116.0(3) . . ?
N3 C30 C25 122.0(4) . . ?
C25 C30 C29 122.0(4) . . ?
O2 C19 C20 119.0(4) . . ?
O2 C19 C18 124.5(4) . . ?
C18 C19 C20 116.4(4) . . ?
N2 C20 C19 115.5(3) . . ?
N2 C20 C15 123.0(4) . . ?
C15 C20 C19 121.4(4) . . ?
N1 C2 C3 120.4(4) . . ?
N1 C2 C1 118.7(4) . . ?
C3 C2 C1 120.9(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
N1 C10 C9 115.4(4) . . ?
N1 C10 C5 122.3(4) . . ?
C5 C10 C9 122.2(4) . . ?
O1 C9 C10 119.7(4) . . ?
O1 C9 C8 125.0(4) . . ?
C8 C9 C10 115.4(4) . . ?
C14 C15 C20 116.0(4) . . ?
C14 C15 C16 126.6(4) . . ?
C16 C15 C20 117.4(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C19 C18 Br4 118.3(3) . . ?
C19 C18 C17 122.5(4) . . ?
C17 C18 Br4 119.1(4) . . ?
C4 C5 C10 116.5(4) . . ?
C4 C5 C6 126.0(4) . . ?
C6 C5 C10 117.5(4) . . ?
C26 C25 C30 117.5(4) . . ?
C24 C25 C30 116.6(4) . . ?
C24 C25 C26 125.9(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C32 N4 H4A 117.5 . . ?
C32 N4 C40 125.0(5) . . ?
C40 N4 H4A 117.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
N2 C12 C13 119.8(4) . . ?
N2 C12 C11 119.5(4) . . ?
C13 C12 C11 120.6(4) . . ?
C14 C13 C12 121.8(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C27 C26 Br5 118.3(3) . . ?
C27 C26 C25 121.5(4) . . ?
C25 C26 Br5 120.1(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.8 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N3 C22 C23 121.2(4) . . ?
N3 C22 C21 118.5(4) . . ?
C23 C22 C21 120.3(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C6 Br1 119.6(4) . . ?
C7 C6 Br1 118.8(4) . . ?
C7 C6 C5 121.6(4) . . ?
C9 C8 Br2 118.3(3) . . ?
C9 C8 C7 122.8(4) . . ?
C7 C8 Br2 118.8(3) . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C16 Br3 119.7(3) . . ?
C17 C16 Br3 118.0(4) . . ?
C17 C16 C15 122.3(4) . . ?
N4 C32 C31 118.4(5) . . ?
N4 C32 C33 117.3(6) . . ?
C33 C32 C31 124.3(6) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C40 C35 C36 117.8(7) . . ?
C40 C35 C34 117.6(6) . . ?
C34 C35 C36 124.6(7) . . ?
N4 C40 C35 118.1(6) . . ?
N4 C40 C39 120.8(5) . . ?
C35 C40 C39 121.1(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(8) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.5(7) . . ?
C38 C37 H37 119.2 . . ?
C40 C39 H39 120.5 . . ?
C38 C39 C40 119.0(7) . . ?
C38 C39 H39 120.5 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(7) . . ?
C34 C33 H33 119.6 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(8) . . ?
C39 C38 H38 119.7 . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.3(7) . . ?
C33 C34 H34 119.3 . . ?

_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 2.334
_oxdiff_exptl_absorpt_empirical_full_min 0.736
