# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2071555'
loop_
_audit_author_name
_audit_author_address
'Yubao Dong'
;Central China Normal University
China
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2020-11-03
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Cl Dy N4 O4'
_chemical_formula_sum            'C30 H32 Cl Dy N4 O4'
_chemical_formula_weight         710.54
_chemical_absolute_configuration s
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.6071(13)
_cell_length_b                   17.845(3)
_cell_length_c                   18.836(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2893.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1053 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.6584.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22377
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.572
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5750
_reflns_number_total             5894
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.250
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 2434 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0154
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.5461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C15(H15A,H15B), C23(H23A,
 H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C30(H30A,H30B,H30C)
;
_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 -0.77164(2) -0.44795(2) -0.24784(2) 0.02214(5) Uani 1 1 d . . . . .
Cl1 Cl -0.77342(10) -0.59724(4) -0.24507(5) 0.0465(2) Uani 1 1 d . . . . .
O1 O -0.8963(3) -0.42972(12) -0.34562(11) 0.0302(5) Uani 1 1 d . . . . .
O2 O -0.6456(3) -0.41820(12) -0.15323(11) 0.0298(5) Uani 1 1 d . . . . .
O3 O -0.8480(4) -0.42535(14) -0.48533(12) 0.0517(7) Uani 1 1 d . . . . .
O4 O -0.6783(4) -0.40355(14) -0.01241(12) 0.0487(7) Uani 1 1 d . . . . .
N1 N -0.5237(4) -0.47313(16) -0.31884(15) 0.0360(7) Uani 1 1 d . . . . .
N2 N -0.6181(3) -0.32856(13) -0.28501(13) 0.0255(5) Uani 1 1 d . . . . .
N3 N -0.9309(3) -0.32715(13) -0.22324(13) 0.0248(6) Uani 1 1 d . . . . .
N4 N -1.0128(3) -0.46800(16) -0.16958(15) 0.0355(7) Uani 1 1 d . . . . .
C1 C -0.4437(5) -0.5372(2) -0.3184(2) 0.0534(11) Uani 1 1 d . . . . .
H1 H -0.480421 -0.576544 -0.290627 0.064 Uiso 1 1 calc R . . . .
C2 C -0.3099(6) -0.5481(3) -0.3567(3) 0.0711(15) Uani 1 1 d . . . . .
H2 H -0.256633 -0.593360 -0.354243 0.085 Uiso 1 1 calc R . . . .
C3 C -0.2564(7) -0.4908(3) -0.3987(3) 0.0615(14) Uani 1 1 d . . . . .
H3 H -0.166962 -0.497016 -0.425779 0.074 Uiso 1 1 calc R . . . .
C4 C -0.3363(5) -0.4245(2) -0.4002(2) 0.0467(10) Uani 1 1 d . . . . .
H4 H -0.301755 -0.384984 -0.428308 0.056 Uiso 1 1 calc R . . . .
C5 C -0.4690(4) -0.4169(2) -0.35941(17) 0.0322(7) Uani 1 1 d . . . . .
C6 C -0.5579(5) -0.3445(2) -0.35746(17) 0.0315(8) Uani 1 1 d . . . . .
H6A H -0.490514 -0.303862 -0.372392 0.038 Uiso 1 1 calc R . . . .
H6B H -0.644129 -0.347209 -0.390501 0.038 Uiso 1 1 calc R . . . .
C7 C -0.7170(4) -0.26045(17) -0.28788(17) 0.0321(7) Uani 1 1 d . . . . .
H7A H -0.771090 -0.259111 -0.333048 0.038 Uiso 1 1 calc R . . . .
H7B H -0.651305 -0.216387 -0.285147 0.038 Uiso 1 1 calc R . . . .
C8 C -0.8357(4) -0.25784(16) -0.22799(17) 0.0338(8) Uani 1 1 d . . . . .
H8A H -0.781799 -0.250391 -0.183322 0.041 Uiso 1 1 calc R . . . .
H8B H -0.904033 -0.215298 -0.235277 0.041 Uiso 1 1 calc R . . . .
C9 C -0.9898(4) -0.3341(2) -0.14969(18) 0.0300(9) Uani 1 1 d . . . . .
H9A H -1.059527 -0.292797 -0.139641 0.036 Uiso 1 1 calc R . . . .
H9B H -0.903250 -0.331110 -0.116810 0.036 Uiso 1 1 calc R . . . .
C10 C -1.0744(4) -0.4070(2) -0.13850(16) 0.0326(7) Uani 1 1 d . . . . .
C11 C -1.2084(5) -0.4100(2) -0.09780(19) 0.0451(9) Uani 1 1 d . . . . .
H11 H -1.248395 -0.366727 -0.077195 0.054 Uiso 1 1 calc R . . . .
C12 C -1.2810(7) -0.4774(3) -0.0884(2) 0.0595(13) Uani 1 1 d . . . . .
H12 H -1.371553 -0.480353 -0.061591 0.071 Uiso 1 1 calc R . . . .
C13 C -1.2192(6) -0.5407(3) -0.1187(3) 0.0672(14) Uani 1 1 d . . . . .
H13 H -1.266114 -0.587158 -0.112546 0.081 Uiso 1 1 calc R . . . .
C14 C -1.0858(5) -0.5335(2) -0.1586(2) 0.0526(11) Uani 1 1 d . . . . .
H14 H -1.043990 -0.576460 -0.178990 0.063 Uiso 1 1 calc R . . . .
C15 C -1.0694(4) -0.32196(18) -0.27100(15) 0.0306(7) Uani 1 1 d . . . . .
H15A H -1.130397 -0.278821 -0.256648 0.037 Uiso 1 1 calc R . . . .
H15B H -1.133127 -0.366100 -0.263505 0.037 Uiso 1 1 calc R . . . .
C16 C -1.0366(5) -0.3154(2) -0.34909(19) 0.0295(8) Uani 1 1 d . . . . .
C17 C -1.0920(5) -0.2546(2) -0.3876(2) 0.0455(9) Uani 1 1 d . . . . .
H17 H -1.145081 -0.216258 -0.364578 0.055 Uiso 1 1 calc R . . . .
C18 C -1.0686(6) -0.2510(2) -0.4598(2) 0.0625(13) Uani 1 1 d . . . . .
H18 H -1.107673 -0.210794 -0.485610 0.075 Uiso 1 1 calc R . . . .
C19 C -0.9867(5) -0.3075(2) -0.4943(2) 0.0514(11) Uani 1 1 d . . . . .
H19 H -0.970492 -0.304660 -0.543039 0.062 Uiso 1 1 calc R . . . .
C20 C -0.9296(4) -0.36757(19) -0.45667(18) 0.0344(8) Uani 1 1 d . . . . .
C21 C -0.9535(4) -0.37254(17) -0.38233(17) 0.0268(7) Uani 1 1 d . . . . .
C22 C -0.8159(6) -0.4240(2) -0.55903(18) 0.0522(11) Uani 1 1 d . . . . .
H22A H -0.911619 -0.420788 -0.585007 0.078 Uiso 1 1 calc GR . . . .
H22B H -0.762052 -0.469058 -0.572179 0.078 Uiso 1 1 calc GR . . . .
H22C H -0.752246 -0.381371 -0.569885 0.078 Uiso 1 1 calc GR . . . .
C23 C -0.4800(3) -0.31574(18) -0.23794(17) 0.0304(8) Uani 1 1 d . . . . .
H23A H -0.412841 -0.359256 -0.241168 0.037 Uiso 1 1 calc R . . . .
H23B H -0.422379 -0.273257 -0.256341 0.037 Uiso 1 1 calc R . . . .
C24 C -0.5141(4) -0.30152(18) -0.16110(18) 0.0298(7) Uani 1 1 d . . . . .
C25 C -0.4602(5) -0.2364(2) -0.1281(2) 0.0437(9) Uani 1 1 d . . . . .
H25 H -0.410517 -0.199661 -0.154761 0.052 Uiso 1 1 calc R . . . .
C26 C -0.4803(6) -0.2267(2) -0.0566(2) 0.0571(12) Uani 1 1 d . . . . .
H26 H -0.445725 -0.182910 -0.034908 0.068 Uiso 1 1 calc R . . . .
C27 C -0.5522(6) -0.2819(2) -0.0163(2) 0.0518(11) Uani 1 1 d . . . . .
H27 H -0.563763 -0.275232 0.032372 0.062 Uiso 1 1 calc R . . . .
C28 C -0.6068(4) -0.34648(19) -0.04799(17) 0.0340(7) Uani 1 1 d . . . . .
C29 C -0.5908(4) -0.35720(19) -0.12194(17) 0.0269(8) Uani 1 1 d . . . . .
C30 C -0.6596(6) -0.4058(2) 0.06291(18) 0.0539(12) Uani 1 1 d . . . . .
H30A H -0.550980 -0.404045 0.074411 0.081 Uiso 1 1 calc GR . . . .
H30B H -0.703866 -0.451265 0.081110 0.081 Uiso 1 1 calc GR . . . .
H30C H -0.711277 -0.363537 0.083831 0.081 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 Cl1 2.6647(8) . ?
Dy1 O1 2.156(2) . ?
Dy1 O2 2.153(2) . ?
Dy1 N1 2.558(3) . ?
Dy1 N2 2.603(2) . ?
Dy1 N3 2.596(2) . ?
Dy1 N4 2.571(3) . ?
O1 C21 1.327(4) . ?
O2 C29 1.325(4) . ?
O3 C20 1.359(4) . ?
O3 C22 1.416(4) . ?
O4 C28 1.366(4) . ?
O4 C30 1.428(4) . ?
N1 C1 1.336(5) . ?
N1 C5 1.347(4) . ?
N2 C6 1.487(4) . ?
N2 C7 1.485(4) . ?
N2 C23 1.500(4) . ?
N3 C8 1.486(4) . ?
N3 C9 1.480(4) . ?
N3 C15 1.496(4) . ?
N4 C10 1.345(4) . ?
N4 C14 1.344(5) . ?
C1 C2 1.373(6) . ?
C2 C3 1.372(7) . ?
C3 C4 1.370(7) . ?
C4 C5 1.383(5) . ?
C5 C6 1.502(5) . ?
C7 C8 1.523(5) . ?
C9 C10 1.505(5) . ?
C10 C11 1.386(5) . ?
C11 C12 1.367(7) . ?
C12 C13 1.373(6) . ?
C13 C14 1.377(6) . ?
C15 C16 1.503(5) . ?
C16 C17 1.389(5) . ?
C16 C21 1.395(5) . ?
C17 C18 1.376(6) . ?
C18 C19 1.391(5) . ?
C19 C20 1.376(5) . ?
C20 C21 1.418(5) . ?
C23 C24 1.498(5) . ?
C24 C25 1.397(5) . ?
C24 C29 1.403(5) . ?
C25 C26 1.370(6) . ?
C26 C27 1.389(6) . ?
C27 C28 1.381(5) . ?
C28 C29 1.413(5) . ?

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 Cl1 99.48(6) . . ?
O1 Dy1 N1 89.72(9) . . ?
O1 Dy1 N2 84.23(8) . . ?
O1 Dy1 N3 76.37(8) . . ?
O1 Dy1 N4 96.25(9) . . ?
O2 Dy1 Cl1 103.49(6) . . ?
O2 Dy1 O1 157.02(9) . . ?
O2 Dy1 N1 93.19(9) . . ?
O2 Dy1 N2 76.41(8) . . ?
O2 Dy1 N3 85.05(8) . . ?
O2 Dy1 N4 88.09(9) . . ?
N1 Dy1 Cl1 80.76(7) . . ?
N1 Dy1 N2 65.15(9) . . ?
N1 Dy1 N3 132.81(9) . . ?
N1 Dy1 N4 161.59(10) . . ?
N2 Dy1 Cl1 145.74(6) . . ?
N3 Dy1 Cl1 145.44(6) . . ?
N3 Dy1 N2 68.69(9) . . ?
N4 Dy1 Cl1 81.08(7) . . ?
N4 Dy1 N2 132.69(9) . . ?
N4 Dy1 N3 65.60(9) . . ?
C21 O1 Dy1 138.20(19) . . ?
C29 O2 Dy1 138.6(2) . . ?
C20 O3 C22 118.5(3) . . ?
C28 O4 C30 117.2(3) . . ?
C1 N1 Dy1 125.3(3) . . ?
C1 N1 C5 117.5(3) . . ?
C5 N1 Dy1 117.2(2) . . ?
C6 N2 Dy1 105.5(2) . . ?
C6 N2 C23 107.2(3) . . ?
C7 N2 Dy1 112.87(18) . . ?
C7 N2 C6 108.8(2) . . ?
C7 N2 C23 110.5(2) . . ?
C23 N2 Dy1 111.59(17) . . ?
C8 N3 Dy1 112.89(18) . . ?
C8 N3 C15 110.6(2) . . ?
C9 N3 Dy1 106.12(19) . . ?
C9 N3 C8 108.4(2) . . ?
C9 N3 C15 107.2(2) . . ?
C15 N3 Dy1 111.39(17) . . ?
C10 N4 Dy1 117.1(2) . . ?
C14 N4 Dy1 126.0(3) . . ?
C14 N4 C10 116.9(3) . . ?
N1 C1 C2 123.4(4) . . ?
C3 C2 C1 118.7(4) . . ?
C4 C3 C2 119.2(4) . . ?
C3 C4 C5 119.2(4) . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 116.7(3) . . ?
C4 C5 C6 121.2(3) . . ?
N2 C6 C5 111.4(3) . . ?
N2 C7 C8 112.5(2) . . ?
N3 C8 C7 112.9(2) . . ?
N3 C9 C10 111.7(3) . . ?
N4 C10 C9 116.6(3) . . ?
N4 C10 C11 122.5(3) . . ?
C11 C10 C9 120.9(3) . . ?
C12 C11 C10 119.1(4) . . ?
C11 C12 C13 119.5(4) . . ?
C12 C13 C14 118.3(4) . . ?
N4 C14 C13 123.7(4) . . ?
N3 C15 C16 116.3(3) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 C21 120.9(3) . . ?
C21 C16 C15 118.6(3) . . ?
C18 C17 C16 120.1(4) . . ?
C17 C18 C19 120.2(4) . . ?
C20 C19 C18 120.3(4) . . ?
O3 C20 C19 124.8(3) . . ?
O3 C20 C21 114.8(3) . . ?
C19 C20 C21 120.4(3) . . ?
O1 C21 C16 121.2(3) . . ?
O1 C21 C20 120.6(3) . . ?
C16 C21 C20 118.2(3) . . ?
C24 C23 N2 116.2(3) . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 C29 120.8(3) . . ?
C29 C24 C23 118.7(3) . . ?
C26 C25 C24 120.1(4) . . ?
C25 C26 C27 120.2(3) . . ?
C28 C27 C26 120.5(3) . . ?
O4 C28 C27 124.3(3) . . ?
O4 C28 C29 115.3(3) . . ?
C27 C28 C29 120.4(3) . . ?
O2 C29 C24 121.0(3) . . ?
O2 C29 C28 121.0(3) . . ?
C24 C29 C28 117.9(3) . . ?

_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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2071558'
loop_
_audit_author_name
_audit_author_address
'YuBao Dong'
;Central China Normal University
China
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Br Dy N4 O4'
_chemical_formula_sum            'C30 H32 Br Dy N4 O4'
_chemical_formula_weight         755.00
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.971(2)
_cell_length_b                   9.7062(11)
_cell_length_c                   15.6099(17)
_cell_angle_alpha                90
_cell_angle_beta                 113.9130(10)
_cell_angle_gamma                90
_cell_volume                     2904.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    3.990
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1407 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.5351.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12319
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.919
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3255
_reflns_number_total             3476
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0182
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+2.3024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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 0.500000 0.71606(2) 0.250000 0.02376(5) Uani 1 2 d S T P . .
Br1 Br 0.500000 0.42870(3) 0.250000 0.04105(9) Uani 1 2 d S T P . .
O1 O 0.59003(9) 0.73245(16) 0.21574(13) 0.0392(4) Uani 1 1 d . . . . .
O2 O 0.73785(11) 0.8781(3) 0.07431(15) 0.0639(6) Uani 1 1 d . . . . .
N1 N 0.55741(10) 0.69415(18) 0.42878(13) 0.0310(4) Uani 1 1 d . . . . .
N2 N 0.56527(10) 0.93435(16) 0.33458(12) 0.0287(4) Uani 1 1 d . . . . .
C1 C 0.56957(13) 0.5765(2) 0.47865(17) 0.0356(5) Uani 1 1 d . . . . .
H1 H 0.561221 0.493065 0.446663 0.043 Uiso 1 1 calc R . . . .
C2 C 0.59391(15) 0.5742(3) 0.57535(18) 0.0431(6) Uani 1 1 d . . . . .
H2 H 0.600291 0.491001 0.607340 0.052 Uiso 1 1 calc R . . . .
C3 C 0.60850(16) 0.6971(3) 0.62332(18) 0.0466(6) Uani 1 1 d . . . . .
H3 H 0.626220 0.698318 0.688421 0.056 Uiso 1 1 calc R . . . .
C4 C 0.59645(14) 0.8185(3) 0.57340(16) 0.0388(5) Uani 1 1 d . . . . .
H4 H 0.606106 0.902669 0.604491 0.047 Uiso 1 1 calc R . . . .
C5 C 0.56995(12) 0.8138(2) 0.47691(15) 0.0309(4) Uani 1 1 d . . . . .
C6 C 0.55080(14) 0.9443(2) 0.41954(16) 0.0352(5) Uani 1 1 d . . . . .
H6A H 0.501603 0.963202 0.401249 0.042 Uiso 1 1 calc R . . . .
H6B H 0.577041 1.020666 0.457677 0.042 Uiso 1 1 calc R . . . .
C7 C 0.53894(13) 1.0600(2) 0.27624(16) 0.0337(5) Uani 1 1 d . . . . .
H7A H 0.560365 1.066453 0.231752 0.040 Uiso 1 1 calc R . . . .
H7B H 0.552764 1.140610 0.316340 0.040 Uiso 1 1 calc R . . . .
C8 C 0.64257(12) 0.9240(2) 0.36458(17) 0.0367(5) Uani 1 1 d . . . . .
H8A H 0.659009 0.841856 0.402563 0.044 Uiso 1 1 calc R . . . .
H8B H 0.664346 1.002699 0.403901 0.044 Uiso 1 1 calc R . . . .
C9 C 0.66632(12) 0.9187(2) 0.28597(17) 0.0348(5) Uani 1 1 d . . . . .
C10 C 0.71831(13) 1.0060(3) 0.28418(18) 0.0442(6) Uani 1 1 d . . . . .
H10 H 0.735995 1.073203 0.330337 0.053 Uiso 1 1 calc R . . . .
C11 C 0.74484(13) 0.9967(3) 0.21592(19) 0.0479(6) Uani 1 1 d . . . . .
H11 H 0.780234 1.055214 0.216893 0.058 Uiso 1 1 calc R . . . .
C12 C 0.71739(13) 0.8985(3) 0.14675(19) 0.0428(6) Uani 1 1 d . . . . .
C13 C 0.66408(13) 0.8117(2) 0.14491(18) 0.0375(5) Uani 1 1 d . . . . .
H13 H 0.644983 0.748551 0.096336 0.045 Uiso 1 1 calc R . . . .
C14 C 0.63874(11) 0.8181(2) 0.21527(16) 0.0322(4) Uani 1 1 d . . . . .
C15 C 0.79636(19) 0.9530(6) 0.0766(3) 0.0996(17) Uani 1 1 d . . . . .
H15A H 0.805305 0.929864 0.022712 0.149 Uiso 1 1 calc GR . . . .
H15B H 0.836362 0.930028 0.132527 0.149 Uiso 1 1 calc GR . . . .
H15C H 0.787124 1.049912 0.076178 0.149 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 Br1 2.7892(4) . ?
Dy1 O1 2.1666(17) . ?
Dy1 O1 2.1665(17) 2_655 ?
Dy1 N1 2.5610(18) 2_655 ?
Dy1 N1 2.5610(18) . ?
Dy1 N2 2.5770(17) . ?
Dy1 N2 2.5770(17) 2_655 ?
O1 C14 1.319(3) . ?
O2 C12 1.377(3) . ?
O2 C15 1.414(4) . ?
N1 C1 1.347(3) . ?
N1 C5 1.350(3) . ?
N2 C6 1.479(3) . ?
N2 C7 1.488(3) . ?
N2 C8 1.497(3) . ?
C1 C2 1.384(3) . ?
C2 C3 1.376(4) . ?
C3 C4 1.378(4) . ?
C4 C5 1.379(3) . ?
C5 C6 1.508(3) . ?
C7 C7 1.501(5) 2_655 ?
C8 C9 1.501(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.410(3) . ?
C10 C11 1.391(4) . ?
C11 C12 1.379(4) . ?
C12 C13 1.391(3) . ?
C13 C14 1.402(3) . ?

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 Br1 94.21(4) 2_655 . ?
O1 Dy1 Br1 94.21(4) . . ?
O1 Dy1 O1 171.58(8) 2_655 . ?
O1 Dy1 N1 78.99(7) 2_655 . ?
O1 Dy1 N1 101.72(7) 2_655 2_655 ?
O1 Dy1 N1 78.99(7) . 2_655 ?
O1 Dy1 N1 101.73(7) . . ?
O1 Dy1 N2 74.40(6) . . ?
O1 Dy1 N2 98.52(6) 2_655 . ?
O1 Dy1 N2 74.40(6) 2_655 2_655 ?
O1 Dy1 N2 98.52(6) . 2_655 ?
N1 Dy1 Br1 85.24(4) 2_655 . ?
N1 Dy1 Br1 85.24(4) . . ?
N1 Dy1 N1 170.47(8) 2_655 . ?
N1 Dy1 N2 122.96(6) 2_655 . ?
N1 Dy1 N2 122.96(6) . 2_655 ?
N1 Dy1 N2 65.95(6) 2_655 2_655 ?
N1 Dy1 N2 65.95(6) . . ?
N2 Dy1 Br1 145.31(4) . . ?
N2 Dy1 Br1 145.31(4) 2_655 . ?
N2 Dy1 N2 69.39(8) 2_655 . ?
C14 O1 Dy1 143.30(15) . . ?
C12 O2 C15 117.5(3) . . ?
C1 N1 Dy1 126.55(15) . . ?
C1 N1 C5 117.3(2) . . ?
C5 N1 Dy1 115.75(14) . . ?
C6 N2 Dy1 104.70(13) . . ?
C6 N2 C7 109.59(17) . . ?
C6 N2 C8 108.27(18) . . ?
C7 N2 Dy1 111.85(13) . . ?
C7 N2 C8 109.41(17) . . ?
C8 N2 Dy1 112.84(12) . . ?
N1 C1 C2 123.0(2) . . ?
C3 C2 C1 118.8(2) . . ?
C2 C3 C4 119.0(2) . . ?
C3 C4 C5 119.4(2) . . ?
N1 C5 C4 122.5(2) . . ?
N1 C5 C6 116.55(19) . . ?
C4 C5 C6 120.9(2) . . ?
N2 C6 C5 112.06(18) . . ?
N2 C7 C7 112.68(16) . 2_655 ?
N2 C8 C9 115.00(19) . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 C14 118.9(2) . . ?
C14 C9 C8 119.8(2) . . ?
C9 C10 C11 122.4(3) . . ?
C12 C11 C10 118.4(2) . . ?
O2 C12 C11 124.9(2) . . ?
O2 C12 C13 114.3(3) . . ?
C11 C12 C13 120.8(2) . . ?
C12 C13 C14 120.9(2) . . ?
O1 C14 C9 120.3(2) . . ?
O1 C14 C13 121.1(2) . . ?
C13 C14 C9 118.6(2) . . ?

_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_t_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2071562'
loop_
_audit_author_name
_audit_author_address
'YuBao Dong'
;Central China Normal University
China
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Br Dy N4 O4'
_chemical_formula_sum            'C30 H32 Br Dy N4 O4'
_chemical_formula_weight         755.00
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.6618(8)
_cell_length_b                   17.2729(16)
_cell_length_c                   19.7054(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2948.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.385
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.6477.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43412
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.067
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2359
_reflns_number_total             3028
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.701
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.174
_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)+(0.0137P)²+7.0361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C13(H13), C3(H3), C12(H12), C1(H1), C2(H2)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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 0.000000 0.28132(2) 0.250000 0.03569(8) Uani 1 2 d S T P . .
Br1 Br 0.000000 0.11790(3) 0.250000 0.05863(17) Uani 1 2 d S T P . .
O1 O 0.1081(3) 0.30482(15) 0.34632(14) 0.0462(7) Uani 1 1 d . . . . .
N2 N 0.1593(4) 0.40323(16) 0.22385(16) 0.0355(7) Uani 1 1 d . . . . .
N1 N 0.2528(4) 0.25685(19) 0.18261(18) 0.0477(8) Uani 1 1 d . . . . .
O2 O 0.3064(6) 0.5662(2) 0.48258(19) 0.0913(14) Uani 1 1 d . . . . .
C9 C 0.2454(5) 0.4231(2) 0.3458(2) 0.0400(9) Uani 1 1 d . . . . .
C5 C 0.3144(5) 0.3179(2) 0.15056(19) 0.0405(9) Uani 1 1 d . . . . .
C14 C 0.1605(5) 0.3670(2) 0.3797(2) 0.0438(9) Uani 1 1 d . . . . .
C8 C 0.2901(5) 0.4110(2) 0.2732(2) 0.0401(9) Uani 1 1 d . . . . .
H8A H 0.352997 0.364651 0.270476 0.048 Uiso 1 1 calc R . . . .
H8B H 0.354015 0.454237 0.259097 0.048 Uiso 1 1 calc R . . . .
C4 C 0.4498(5) 0.3135(3) 0.1144(2) 0.0483(10) Uani 1 1 d . . . . .
H4 H 0.489162 0.357126 0.092811 0.058 Uiso 1 1 calc R . . . .
C6 C 0.2270(5) 0.3925(2) 0.1557(2) 0.0414(9) Uani 1 1 d . . . . .
H6A H 0.295977 0.435249 0.145871 0.050 Uiso 1 1 calc R . . . .
H6B H 0.145167 0.392899 0.122073 0.050 Uiso 1 1 calc R . . . .
C7 C 0.0631(5) 0.4746(2) 0.2233(2) 0.0423(9) Uani 1 1 d . . . . .
H7A H 0.016063 0.480166 0.178868 0.051 Uiso 1 1 calc R . . . .
H7B H 0.129412 0.519108 0.230575 0.051 Uiso 1 1 calc R . . . .
C10 C 0.2962(5) 0.4900(2) 0.3792(2) 0.0478(10) Uani 1 1 d . . . . .
H10 H 0.352620 0.527006 0.355541 0.057 Uiso 1 1 calc R . . . .
C11 C 0.2634(6) 0.5011(3) 0.4466(2) 0.0599(12) Uani 1 1 d . . . . .
C13 C 0.1312(6) 0.3790(3) 0.4485(2) 0.0570(12) Uani 1 1 d . . . . .
H13 H 0.076664 0.341786 0.472780 0.068 Uiso 1 1 calc R . . . .
C3 C 0.5267(6) 0.2437(3) 0.1106(3) 0.0603(13) Uani 1 1 d . . . . .
H3 H 0.618542 0.239526 0.086429 0.072 Uiso 1 1 calc R . . . .
C12 C 0.1815(7) 0.4451(3) 0.4815(3) 0.0684(14) Uani 1 1 d . . . . .
H12 H 0.160068 0.451887 0.527394 0.082 Uiso 1 1 calc R . . . .
C1 C 0.3301(6) 0.1898(3) 0.1777(3) 0.0620(13) Uani 1 1 d . . . . .
H1 H 0.289092 0.146626 0.199312 0.074 Uiso 1 1 calc R . . . .
C2 C 0.4658(6) 0.1811(3) 0.1429(3) 0.0688(15) Uani 1 1 d . . . . .
H2 H 0.515294 0.133351 0.141305 0.083 Uiso 1 1 calc R . . . .
C15 C 0.3947(9) 0.6220(3) 0.4474(3) 0.104(3) Uani 1 1 d . . . . .
H15A H 0.341094 0.637261 0.406883 0.155 Uiso 1 1 calc GR . . . .
H15B H 0.493018 0.600268 0.435483 0.155 Uiso 1 1 calc GR . . . .
H15C H 0.409982 0.666467 0.475852 0.155 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 Br1 2.8228(6) . ?
Dy1 O1 2.155(3) 3 ?
Dy1 O1 2.155(3) . ?
Dy1 N2 2.570(3) . ?
Dy1 N2 2.570(3) 3 ?
Dy1 N1 2.595(4) . ?
Dy1 N1 2.595(4) 3 ?
O1 C14 1.338(5) . ?
N2 C8 1.500(5) . ?
N2 C6 1.477(5) . ?
N2 C7 1.488(4) . ?
N1 C5 1.341(5) . ?
N1 C1 1.341(5) . ?
O2 C11 1.381(5) . ?
O2 C15 1.413(7) . ?
C9 C14 1.388(6) . ?
C9 C8 1.496(5) . ?
C9 C10 1.400(5) . ?
C5 C4 1.374(6) . ?
C5 C6 1.497(5) . ?
C14 C13 1.396(6) . ?
C4 C3 1.380(7) . ?
C7 C7 1.518(8) 3 ?
C10 C11 1.373(6) . ?
C11 C12 1.382(7) . ?
C13 C12 1.384(7) . ?
C3 C2 1.361(7) . ?
C1 C2 1.369(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
O1 Dy1 Br1 100.86(7) . . ?
O1 Dy1 Br1 100.86(7) 3 . ?
O1 Dy1 O1 158.29(14) . 3 ?
O1 Dy1 N2 84.39(10) . 3 ?
O1 Dy1 N2 77.82(10) . . ?
O1 Dy1 N2 84.39(10) 3 . ?
O1 Dy1 N2 77.82(10) 3 3 ?
O1 Dy1 N1 86.93(11) 3 . ?
O1 Dy1 N1 96.60(11) . . ?
O1 Dy1 N1 86.93(11) . 3 ?
O1 Dy1 N1 96.60(11) 3 3 ?
N2 Dy1 Br1 145.03(7) . . ?
N2 Dy1 Br1 145.03(7) 3 . ?
N2 Dy1 N2 69.94(14) . 3 ?
N2 Dy1 N1 133.55(10) 3 . ?
N2 Dy1 N1 65.04(10) 3 3 ?
N2 Dy1 N1 133.55(10) . 3 ?
N2 Dy1 N1 65.04(10) . . ?
N1 Dy1 Br1 80.63(7) . . ?
N1 Dy1 Br1 80.63(7) 3 . ?
N1 Dy1 N1 161.25(14) 3 . ?
C14 O1 Dy1 137.0(2) . . ?
C8 N2 Dy1 110.4(2) . . ?
C6 N2 Dy1 107.0(2) . . ?
C6 N2 C8 107.5(3) . . ?
C6 N2 C7 108.6(3) . . ?
C7 N2 Dy1 112.3(2) . . ?
C7 N2 C8 110.7(3) . . ?
C5 N1 Dy1 116.7(3) . . ?
C5 N1 C1 116.5(4) . . ?
C1 N1 Dy1 126.8(3) . . ?
C11 O2 C15 116.8(4) . . ?
C14 C9 C8 119.9(4) . . ?
C14 C9 C10 121.1(4) . . ?
C10 C9 C8 118.9(4) . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 C6 116.4(4) . . ?
C4 C5 C6 121.0(4) . . ?
O1 C14 C9 120.3(4) . . ?
O1 C14 C13 122.3(4) . . ?
C9 C14 C13 117.4(4) . . ?
C9 C8 N2 115.9(3) . . ?
C5 C4 C3 119.3(4) . . ?
N2 C6 C5 111.7(3) . . ?
N2 C7 C7 113.4(3) . 3 ?
C11 C10 C9 120.4(4) . . ?
O2 C11 C12 117.0(4) . . ?
C10 C11 O2 123.7(5) . . ?
C10 C11 C12 119.3(4) . . ?
C12 C13 C14 121.5(5) . . ?
C2 C3 C4 118.8(4) . . ?
C11 C12 C13 120.3(4) . . ?
N1 C1 C2 124.1(4) . . ?
C3 C2 C1 118.6(5) . . ?

_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_m4226_0m
_database_code_depnum_ccdc_archive 'CCDC 2071557'
loop_
_audit_author_name
_audit_author_address
'YuBao Dong'
;Central China Normal University
China
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Cl Dy N4 O4'
_chemical_formula_sum            'C30 H32 Cl Dy N4 O4'
_chemical_formula_weight         710.54
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.062(2)
_cell_length_b                   9.5266(10)
_cell_length_c                   15.5658(14)
_cell_angle_alpha                90
_cell_angle_beta                 114.012(4)
_cell_angle_gamma                90
_cell_volume                     2853.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6139
_cell_measurement_temperature    300.01
_cell_measurement_theta_max      30.494
_cell_measurement_theta_min      2.784
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1123 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8144.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23382
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.646
_diffrn_reflns_theta_min         2.386
_diffrn_ambient_temperature      300.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4131
_reflns_number_total             4398
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.463
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.057
_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)+(0.0186P)²+1.6730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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 0.500000 0.21430(2) 0.750000 0.02426(4) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 -0.06170(7) 0.750000 0.04225(17) Uani 1 2 d S T P . .
O1 O 0.41058(8) 0.23287(14) 0.78494(12) 0.0381(3) Uani 1 1 d . . . . .
O2 O 0.26087(9) 0.3793(2) 0.92326(13) 0.0598(5) Uani 1 1 d . . . . .
N1 N 0.44300(9) 0.19207(16) 0.57177(12) 0.0312(3) Uani 1 1 d . . . . .
N2 N 0.43488(8) 0.43772(16) 0.66504(11) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.43098(11) 0.0719(2) 0.52215(16) 0.0367(4) Uani 1 1 d . . . . .
H1 H 0.438910 -0.012771 0.554603 0.044 Uiso 1 1 calc R . . . .
C2 C 0.40746(13) 0.0682(2) 0.42545(16) 0.0429(5) Uani 1 1 d . . . . .
H2 H 0.401104 -0.016955 0.393844 0.051 Uiso 1 1 calc R . . . .
C3 C 0.39364(14) 0.1927(2) 0.37684(17) 0.0465(6) Uani 1 1 d . . . . .
H3 H 0.376854 0.193258 0.311571 0.056 Uiso 1 1 calc R . . . .
C4 C 0.40510(12) 0.3172(2) 0.42649(16) 0.0390(5) Uani 1 1 d . . . . .
H4 H 0.395610 0.402718 0.394929 0.047 Uiso 1 1 calc R . . . .
C5 C 0.43062(11) 0.3134(2) 0.52291(15) 0.0309(4) Uani 1 1 d . . . . .
C6 C 0.44935(12) 0.4467(2) 0.57983(15) 0.0351(4) Uani 1 1 d . . . . .
H6A H 0.498343 0.466266 0.598280 0.042 Uiso 1 1 calc R . . . .
H6B H 0.423091 0.524068 0.541091 0.042 Uiso 1 1 calc R . . . .
C7 C 0.46103(11) 0.56562(19) 0.72345(15) 0.0334(4) Uani 1 1 d . . . . .
H7A H 0.439660 0.572277 0.767973 0.040 Uiso 1 1 calc R . . . .
H7B H 0.447278 0.647699 0.683151 0.040 Uiso 1 1 calc R . . . .
C8 C 0.35808(11) 0.4275(2) 0.63455(15) 0.0360(4) Uani 1 1 d . . . . .
H8A H 0.341705 0.343995 0.596195 0.043 Uiso 1 1 calc R . . . .
H8B H 0.336551 0.507869 0.595176 0.043 Uiso 1 1 calc R . . . .
C9 C 0.33400(10) 0.4217(2) 0.71305(15) 0.0333(4) Uani 1 1 d . . . . .
C10 C 0.28211(11) 0.5101(2) 0.71425(17) 0.0424(5) Uani 1 1 d . . . . .
H10 H 0.264680 0.578497 0.667870 0.051 Uiso 1 1 calc R . . . .
C11 C 0.25494(11) 0.5007(3) 0.78220(18) 0.0470(6) Uani 1 1 d . . . . .
H11 H 0.219467 0.560103 0.780683 0.056 Uiso 1 1 calc R . . . .
C12 C 0.28221(11) 0.4006(2) 0.85170(17) 0.0405(5) Uani 1 1 d . . . . .
C13 C 0.33596(11) 0.3134(2) 0.85442(16) 0.0358(4) Uani 1 1 d . . . . .
H13 H 0.355136 0.249559 0.903461 0.043 Uiso 1 1 calc R . . . .
C14 C 0.36159(10) 0.3202(2) 0.78469(15) 0.0316(4) Uani 1 1 d . . . . .
C15 C 0.20279(16) 0.4558(5) 0.9211(2) 0.0936(13) Uani 1 1 d . . . . .
H15A H 0.163516 0.437068 0.863200 0.140 Uiso 1 1 calc GR . . . .
H15B H 0.213170 0.554392 0.925478 0.140 Uiso 1 1 calc GR . . . .
H15C H 0.192227 0.428107 0.973102 0.140 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 Cl1 2.6294(7) . ?
Dy1 O1 2.1697(14) . ?
Dy1 O1 2.1697(14) 2_656 ?
Dy1 N1 2.5440(17) . ?
Dy1 N1 2.5440(17) 2_656 ?
Dy1 N2 2.5854(16) . ?
Dy1 N2 2.5854(16) 2_656 ?
O1 C14 1.324(2) . ?
O2 C12 1.375(3) . ?
O2 C15 1.413(3) . ?
N1 C1 1.346(3) . ?
N1 C5 1.349(2) . ?
N2 C6 1.479(2) . ?
N2 C7 1.486(2) . ?
N2 C8 1.492(3) . ?
C1 C2 1.380(3) . ?
C2 C3 1.373(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.373(3) . ?
C5 C6 1.507(3) . ?
C7 C7 1.508(4) 2_656 ?
C8 C9 1.503(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.410(3) . ?
C10 C11 1.395(3) . ?
C11 C12 1.379(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.397(3) . ?

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 Cl1 94.68(4) 2_656 . ?
O1 Dy1 Cl1 94.68(4) . . ?
O1 Dy1 O1 170.65(7) 2_656 . ?
O1 Dy1 N1 101.98(6) 2_656 2_656 ?
O1 Dy1 N1 78.81(6) 2_656 . ?
O1 Dy1 N1 101.98(6) . . ?
O1 Dy1 N1 78.81(6) . 2_656 ?
O1 Dy1 N2 74.17(5) . . ?
O1 Dy1 N2 97.97(6) 2_656 . ?
O1 Dy1 N2 74.17(5) 2_656 2_656 ?
O1 Dy1 N2 97.96(6) . 2_656 ?
N1 Dy1 Cl1 85.23(4) . . ?
N1 Dy1 Cl1 85.23(4) 2_656 . ?
N1 Dy1 N1 170.45(7) . 2_656 ?
N1 Dy1 N2 66.05(5) . . ?
N1 Dy1 N2 66.05(5) 2_656 2_656 ?
N1 Dy1 N2 122.89(5) . 2_656 ?
N1 Dy1 N2 122.89(5) 2_656 . ?
N2 Dy1 Cl1 145.41(4) . . ?
N2 Dy1 Cl1 145.41(4) 2_656 . ?
N2 Dy1 N2 69.17(7) 2_656 . ?
C14 O1 Dy1 143.63(13) . . ?
C12 O2 C15 118.0(2) . . ?
C1 N1 Dy1 126.27(14) . . ?
C1 N1 C5 117.19(19) . . ?
C5 N1 Dy1 116.14(13) . . ?
C6 N2 Dy1 104.27(11) . . ?
C6 N2 C7 109.93(15) . . ?
C6 N2 C8 108.10(16) . . ?
C7 N2 Dy1 112.01(11) . . ?
C7 N2 C8 109.40(15) . . ?
C8 N2 Dy1 112.95(11) . . ?
N1 C1 C2 123.2(2) . . ?
C3 C2 C1 118.7(2) . . ?
C2 C3 C4 118.9(2) . . ?
C5 C4 C3 119.3(2) . . ?
N1 C5 C4 122.60(19) . . ?
N1 C5 C6 116.51(18) . . ?
C4 C5 C6 120.84(18) . . ?
N2 C6 C5 112.23(16) . . ?
N2 C7 C7 112.66(13) . 2_656 ?
N2 C8 C9 115.13(17) . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 C14 118.6(2) . . ?
C14 C9 C8 120.10(17) . . ?
C9 C10 C11 122.7(2) . . ?
C12 C11 C10 118.1(2) . . ?
O2 C12 C11 124.6(2) . . ?
O2 C12 C13 114.7(2) . . ?
C11 C12 C13 120.7(2) . . ?
C12 C13 C14 121.0(2) . . ?
O1 C14 C9 120.20(18) . . ?
O1 C14 C13 121.04(19) . . ?
C13 C14 C9 118.76(18) . . ?

_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_200803f_0m
_database_code_depnum_ccdc_archive 'CCDC 2071561'
loop_
_audit_author_name
_audit_author_address
'YuBao Dong'
;Central China Normal University
China
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Cl Dy N4 O4'
_chemical_formula_sum            'C30 H32 Cl Dy N4 O4'
_chemical_formula_weight         710.54
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.6217(12)
_cell_length_b                   17.052(2)
_cell_length_c                   19.783(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2908.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    2.703
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.6328.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24106
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.011
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2658
_reflns_number_total             3528
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00067(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.257
_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)+4.8730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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 0.000000 0.28204(2) 0.250000 0.03449(8) Uani 1 2 d S T P . .
Cl1 Cl 0.000000 0.12581(6) 0.250000 0.0506(3) Uani 1 2 d S T P . .
O1 O 0.1139(3) 0.30687(13) 0.34514(12) 0.0455(6) Uani 1 1 d . . . . .
O2 O 0.3175(5) 0.57316(19) 0.47791(15) 0.0859(11) Uani 1 1 d . . . . .
N1 N 0.2484(4) 0.25724(16) 0.17993(16) 0.0472(7) Uani 1 1 d . . . . .
N2 N 0.1589(3) 0.40606(14) 0.22226(14) 0.0352(6) Uani 1 1 d . . . . .
C1 C 0.3236(5) 0.1885(2) 0.1746(2) 0.0633(12) Uani 1 1 d . . . . .
H1 H 0.281762 0.144969 0.196234 0.076 Uiso 1 1 calc R . . . .
C2 C 0.4591(5) 0.1792(2) 0.1388(3) 0.0671(13) Uani 1 1 d . . . . .
H2 H 0.507250 0.130499 0.136411 0.081 Uiso 1 1 calc R . . . .
C3 C 0.5219(5) 0.2428(2) 0.1070(2) 0.0591(11) Uani 1 1 d . . . . .
H3 H 0.613948 0.238221 0.082786 0.071 Uiso 1 1 calc R . . . .
C4 C 0.4461(5) 0.3141(2) 0.11132(18) 0.0464(8) Uani 1 1 d . . . . .
H4 H 0.486018 0.358119 0.089692 0.056 Uiso 1 1 calc R . . . .
C5 C 0.3107(4) 0.31909(19) 0.14810(17) 0.0401(7) Uani 1 1 d . . . . .
C6 C 0.2244(4) 0.39559(19) 0.15363(17) 0.0417(8) Uani 1 1 d . . . . .
H6A H 0.294388 0.438590 0.143647 0.050 Uiso 1 1 calc R . . . .
H6B H 0.141151 0.396638 0.120653 0.050 Uiso 1 1 calc R . . . .
C7 C 0.0621(4) 0.47800(17) 0.22254(19) 0.0414(8) Uani 1 1 d . . . . .
H7A H 0.012282 0.483353 0.178828 0.050 Uiso 1 1 calc R . . . .
H7B H 0.128866 0.523196 0.228935 0.050 Uiso 1 1 calc R . . . .
C8 C 0.2933(4) 0.4140(2) 0.26991(17) 0.0404(8) Uani 1 1 d . . . . .
H8A H 0.357176 0.457456 0.254915 0.048 Uiso 1 1 calc R . . . .
H8B H 0.355779 0.366798 0.266844 0.048 Uiso 1 1 calc R . . . .
C9 C 0.2519(4) 0.4270(2) 0.34269(17) 0.0402(7) Uani 1 1 d . . . . .
C10 C 0.3044(4) 0.4951(2) 0.37499(18) 0.0459(8) Uani 1 1 d . . . . .
H10 H 0.360244 0.532396 0.350817 0.055 Uiso 1 1 calc R . . . .
C11 C 0.2734(5) 0.5069(2) 0.4426(2) 0.0566(10) Uani 1 1 d . . . . .
C12 C 0.1912(6) 0.4500(2) 0.4781(2) 0.0622(11) Uani 1 1 d . . . . .
H12 H 0.170961 0.457360 0.523829 0.075 Uiso 1 1 calc R . . . .
C13 C 0.1392(5) 0.3827(2) 0.44625(19) 0.0536(10) Uani 1 1 d . . . . .
H13 H 0.084513 0.345399 0.470902 0.064 Uiso 1 1 calc R . . . .
C14 C 0.1677(4) 0.3700(2) 0.37762(18) 0.0421(8) Uani 1 1 d . . . . .
C15 C 0.4072(8) 0.6286(3) 0.4424(2) 0.0934(19) Uani 1 1 d . . . . .
H15A H 0.351653 0.645616 0.403004 0.140 Uiso 1 1 calc GR . . . .
H15B H 0.503662 0.605187 0.429011 0.140 Uiso 1 1 calc GR . . . .
H15C H 0.427459 0.672898 0.471084 0.140 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 Cl1 2.6641(11) . ?
Dy1 O1 2.165(2) . ?
Dy1 O1 2.165(2) 3 ?
Dy1 N1 2.586(3) 3 ?
Dy1 N1 2.586(3) . ?
Dy1 N2 2.579(3) . ?
Dy1 N2 2.579(3) 3 ?
O1 C14 1.338(4) . ?
O2 C11 1.382(5) . ?
O2 C15 1.409(6) . ?
N1 C1 1.343(5) . ?
N1 C5 1.341(4) . ?
N2 C6 1.481(4) . ?
N2 C7 1.484(4) . ?
N2 C8 1.500(4) . ?
C1 C2 1.376(6) . ?
C2 C3 1.366(6) . ?
C3 C4 1.383(6) . ?
C4 C5 1.378(5) . ?
C5 C6 1.506(5) . ?
C7 C7 1.526(7) 3 ?
C8 C9 1.500(5) . ?
C9 C10 1.400(5) . ?
C9 C14 1.396(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.390(6) . ?
C12 C13 1.384(5) . ?
C13 C14 1.397(5) . ?

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 Cl1 101.28(6) . . ?
O1 Dy1 Cl1 101.28(6) 3 . ?
O1 Dy1 O1 157.44(12) 3 . ?
O1 Dy1 N1 86.64(10) . 3 ?
O1 Dy1 N1 86.64(10) 3 . ?
O1 Dy1 N1 97.04(10) . . ?
O1 Dy1 N1 97.04(10) 3 3 ?
O1 Dy1 N2 84.00(9) 3 . ?
O1 Dy1 N2 77.51(9) 3 3 ?
O1 Dy1 N2 77.51(9) . . ?
O1 Dy1 N2 84.00(9) . 3 ?
N1 Dy1 Cl1 80.59(6) . . ?
N1 Dy1 Cl1 80.59(6) 3 . ?
N1 Dy1 N1 161.17(13) . 3 ?
N2 Dy1 Cl1 145.08(6) 3 . ?
N2 Dy1 Cl1 145.08(6) . . ?
N2 Dy1 N1 65.17(9) . . ?
N2 Dy1 N1 65.16(9) 3 3 ?
N2 Dy1 N1 133.49(9) 3 . ?
N2 Dy1 N1 133.49(9) . 3 ?
N2 Dy1 N2 69.83(12) 3 . ?
C14 O1 Dy1 137.1(2) . . ?
C11 O2 C15 116.7(3) . . ?
C1 N1 Dy1 125.8(3) . . ?
C5 N1 Dy1 117.1(2) . . ?
C5 N1 C1 117.1(3) . . ?
C6 N2 Dy1 107.37(18) . . ?
C6 N2 C7 108.5(3) . . ?
C6 N2 C8 107.0(3) . . ?
C7 N2 Dy1 112.22(19) . . ?
C7 N2 C8 111.0(3) . . ?
C8 N2 Dy1 110.51(18) . . ?
N1 C1 C2 123.4(4) . . ?
C3 C2 C1 118.9(4) . . ?
C2 C3 C4 118.8(4) . . ?
C5 C4 C3 119.2(4) . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C6 116.7(3) . . ?
C4 C5 C6 120.7(3) . . ?
N2 C6 C5 111.1(3) . . ?
N2 C7 C7 113.4(2) . 3 ?
N2 C8 C9 115.7(3) . . ?
C10 C9 C8 119.0(3) . . ?
C14 C9 C8 119.7(3) . . ?
C14 C9 C10 121.3(3) . . ?
C11 C10 C9 120.0(4) . . ?
O2 C11 C12 117.1(4) . . ?
C10 C11 O2 123.8(4) . . ?
C10 C11 C12 119.1(4) . . ?
C13 C12 C11 120.9(4) . . ?
C12 C13 C14 120.9(4) . . ?
O1 C14 C9 120.2(3) . . ?
O1 C14 C13 122.1(3) . . ?
C9 C14 C13 117.7(3) . . ?

_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_t_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2071556'
loop_
_audit_author_name
_audit_author_address
'Yubao Dong'
;Central China Normal University
China
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Br Dy N4 O4'
_chemical_formula_sum            'C30 H32 Br Dy N4 O4'
_chemical_formula_weight         755.00
_chemical_absolute_configuration s
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.5766(7)
_cell_length_b                   18.0373(14)
_cell_length_c                   18.8912(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2922.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9130
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.504
_exptl_absorpt_coefficient_mu    3.966
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0917 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.6954.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20494
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.561
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4779
_reflns_number_total             5169
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.517(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.073
_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)+(0.0223P)²+0.3326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0475
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.483(13)
 0.517(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C23(H23A,H23B), C7(H7A,H7B), C8(H8A,H8B), C6(H6A,H6B), C9(H9A,
 H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C4(H4), C2(H2), C3(H3), C1(H1), C17(H17), C25(H25),
 C19(H19), C27(H27), C26(H26), C18(H18), C13(H13), C14(H14)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C22(H22A,H22B,H22C)
;
_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 0.27787(2) 0.55318(2) 0.25285(2) 0.02306(7) Uani 1 1 d . . . . .
C12 C 0.7896(10) 0.5274(4) 0.4128(3) 0.059(2) Uani 1 1 d . . . . .
H12 H 0.878491 0.525002 0.440913 0.071 Uiso 1 1 calc R . . . .
C11 C 0.7186(8) 0.5943(4) 0.4013(3) 0.0443(15) Uani 1 1 d . . . . .
H11 H 0.759057 0.637603 0.420616 0.053 Uiso 1 1 calc R . . . .
N4 N 0.5242(5) 0.5348(2) 0.3310(2) 0.0370(11) Uani 1 1 d . . . . .
C10 C 0.5858(6) 0.5957(3) 0.3603(3) 0.0324(13) Uani 1 1 d . . . . .
C5 C -0.0282(6) 0.5814(3) 0.1432(3) 0.0345(13) Uani 1 1 d . . . . .
N1 N 0.0243(5) 0.5275(3) 0.1853(2) 0.0382(11) Uani 1 1 d . . . . .
C4 C -0.1596(8) 0.5731(4) 0.1017(3) 0.0494(17) Uani 1 1 d . . . . .
H4 H -0.192475 0.610916 0.071753 0.059 Uiso 1 1 calc R . . . .
C2 C -0.1922(8) 0.4525(4) 0.1499(4) 0.069(2) Uani 1 1 d . . . . .
H2 H -0.246771 0.408127 0.153878 0.082 Uiso 1 1 calc R . . . .
C3 C -0.2411(11) 0.5071(5) 0.1057(4) 0.069(3) Uani 1 1 d . . . . .
H3 H -0.329519 0.500076 0.077983 0.083 Uiso 1 1 calc R . . . .
C1 C -0.0599(8) 0.4650(3) 0.1885(4) 0.0542(17) Uani 1 1 d . . . . .
H1 H -0.026253 0.427758 0.218895 0.065 Uiso 1 1 calc R . . . .
O1 O 0.1551(4) 0.58302(18) 0.34696(16) 0.0318(8) Uani 1 1 d . . . . .
C24 C 0.5414(8) 0.6811(4) 0.1470(3) 0.0316(15) Uani 1 1 d . . . . .
O2 O 0.3975(4) 0.56880(17) 0.15396(16) 0.0315(8) Uani 1 1 d . . . . .
O4 O 0.3434(6) 0.5713(2) 0.01532(19) 0.0541(12) Uani 1 1 d . . . . .
C21 C 0.1018(7) 0.6440(3) 0.3783(3) 0.0267(13) Uani 1 1 d . . . . .
C16 C 0.0265(6) 0.6996(3) 0.3392(3) 0.0292(12) Uani 1 1 d . . . . .
C20 C 0.1205(7) 0.6548(3) 0.4511(3) 0.0356(13) Uani 1 1 d . . . . .
C17 C -0.0236(8) 0.7644(3) 0.3715(3) 0.0458(16) Uani 1 1 d . . . . .
H17 H -0.072811 0.800945 0.344855 0.055 Uiso 1 1 calc R . . . .
C25 C 0.5999(8) 0.7389(3) 0.1072(3) 0.0447(16) Uani 1 1 d . . . . .
H25 H 0.656885 0.776315 0.128981 0.054 Uiso 1 1 calc R . . . .
C28 C 0.4294(7) 0.6280(3) 0.0423(3) 0.0357(14) Uani 1 1 d . . . . .
C29 C 0.4556(7) 0.6247(3) 0.1158(3) 0.0299(13) Uani 1 1 d . . . . .
C19 C 0.0696(9) 0.7197(3) 0.4826(3) 0.0531(18) Uani 1 1 d . . . . .
H19 H 0.082780 0.726430 0.531059 0.064 Uiso 1 1 calc R . . . .
C27 C 0.4893(8) 0.6860(3) 0.0030(3) 0.0498(17) Uani 1 1 d . . . . .
H27 H 0.472336 0.687906 -0.045541 0.060 Uiso 1 1 calc R . . . .
C26 C 0.5743(10) 0.7413(4) 0.0358(3) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.614281 0.780303 0.009231 0.074 Uiso 1 1 calc R . . . .
C30 C 0.3018(9) 0.5727(3) -0.0571(3) 0.057(2) Uani 1 1 d . . . . .
H30A H 0.394526 0.572374 -0.085606 0.086 Uiso 1 1 calc GR . . . .
H30B H 0.242884 0.616777 -0.066918 0.086 Uiso 1 1 calc GR . . . .
H30C H 0.239837 0.529884 -0.068045 0.086 Uiso 1 1 calc GR . . . .
C18 C -0.0007(8) 0.7748(3) 0.4427(4) 0.058(2) Uani 1 1 d . . . . .
H18 H -0.032346 0.818663 0.464135 0.070 Uiso 1 1 calc R . . . .
N3 N 0.4396(5) 0.6723(2) 0.27383(19) 0.0268(10) Uani 1 1 d . . . . .
C15 C -0.0110(6) 0.6846(3) 0.2617(3) 0.0349(15) Uani 1 1 d . . . . .
H15A H -0.079836 0.641952 0.259496 0.042 Uiso 1 1 calc R . . . .
H15B H -0.068177 0.726745 0.243283 0.042 Uiso 1 1 calc R . . . .
N2 N 0.1235(5) 0.6705(2) 0.2146(2) 0.0274(10) Uani 1 1 d . . . . .
C23 C 0.5777(6) 0.6754(3) 0.2253(3) 0.0333(13) Uani 1 1 d . . . . .
H23A H 0.639993 0.631199 0.232980 0.040 Uiso 1 1 calc R . . . .
H23B H 0.641164 0.717683 0.238627 0.040 Uiso 1 1 calc R . . . .
C13 C 0.7315(9) 0.4649(5) 0.3836(4) 0.069(2) Uani 1 1 d . . . . .
H13 H 0.780488 0.419453 0.390384 0.082 Uiso 1 1 calc R . . . .
Br1 Br 0.28258(7) 0.39570(2) 0.25509(3) 0.04663(15) Uani 1 1 d . . . . .
C14 C 0.5980(8) 0.4702(4) 0.3435(4) 0.0560(18) Uani 1 1 d . . . . .
H14 H 0.556700 0.427109 0.324115 0.067 Uiso 1 1 calc R . . . .
O3 O 0.1899(6) 0.5982(2) 0.48677(18) 0.0517(12) Uani 1 1 d . . . . .
C7 C 0.2243(7) 0.7371(3) 0.2093(3) 0.0337(12) Uani 1 1 d . . . . .
H7A H 0.159395 0.781067 0.211023 0.040 Uiso 1 1 calc R . . . .
H7B H 0.277227 0.736590 0.163925 0.040 Uiso 1 1 calc R . . . .
C8 C 0.3448(7) 0.7414(3) 0.2678(3) 0.0340(14) Uani 1 1 d . . . . .
H8A H 0.413767 0.782910 0.258685 0.041 Uiso 1 1 calc R . . . .
H8B H 0.292401 0.750419 0.312427 0.041 Uiso 1 1 calc R . . . .
C22 C 0.1719(10) 0.5960(4) 0.5622(3) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.063083 0.597879 0.573962 0.090 Uiso 1 1 calc GR . . . .
H22B H 0.224339 0.637697 0.582978 0.090 Uiso 1 1 calc GR . . . .
H22C H 0.216265 0.550917 0.580231 0.090 Uiso 1 1 calc GR . . . .
C6 C 0.0608(7) 0.6529(3) 0.1435(3) 0.0314(15) Uani 1 1 d . . . . .
H6A H 0.146343 0.649606 0.110020 0.038 Uiso 1 1 calc R . . . .
H6B H -0.007350 0.692747 0.128205 0.038 Uiso 1 1 calc R . . . .
C9 C 0.4995(7) 0.6678(4) 0.3471(3) 0.0322(16) Uani 1 1 d . . . . .
H9A H 0.413103 0.671714 0.379993 0.039 Uiso 1 1 calc R . . . .
H9B H 0.569382 0.709101 0.355747 0.039 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 N4 2.599(4) . ?
Dy1 N1 2.563(4) . ?
Dy1 O1 2.135(3) . ?
Dy1 O2 2.150(3) . ?
Dy1 N3 2.588(4) . ?
Dy1 N2 2.599(4) . ?
Dy1 Br1 2.8412(5) . ?
C12 C11 1.368(10) . ?
C12 C13 1.350(10) . ?
C11 C10 1.377(8) . ?
N4 C10 1.339(7) . ?
N4 C14 1.346(7) . ?
C10 C9 1.516(8) . ?
C5 N1 1.334(7) . ?
C5 C4 1.382(8) . ?
C5 C6 1.499(8) . ?
N1 C1 1.340(7) . ?
C4 C3 1.382(11) . ?
C2 C3 1.359(10) . ?
C2 C1 1.367(9) . ?
O1 C21 1.330(6) . ?
C24 C25 1.379(8) . ?
C24 C29 1.386(8) . ?
C24 C23 1.517(7) . ?
O2 C29 1.336(6) . ?
O4 C28 1.360(6) . ?
O4 C30 1.415(6) . ?
C21 C16 1.404(7) . ?
C21 C20 1.398(7) . ?
C16 C17 1.387(8) . ?
C16 C15 1.522(8) . ?
C20 C19 1.384(8) . ?
C20 O3 1.360(6) . ?
C17 C18 1.372(9) . ?
C25 C26 1.366(8) . ?
C28 C29 1.407(7) . ?
C28 C27 1.383(7) . ?
C19 C18 1.385(9) . ?
C27 C26 1.381(8) . ?
N3 C23 1.499(6) . ?
N3 C8 1.491(6) . ?
N3 C9 1.479(6) . ?
C15 N2 1.479(7) . ?
N2 C7 1.483(6) . ?
N2 C6 1.482(6) . ?
C13 C14 1.376(9) . ?
O3 C22 1.434(6) . ?
C7 C8 1.515(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 Br1 81.50(10) . . ?
N1 Dy1 N4 161.68(15) . . ?
N1 Dy1 N3 132.91(14) . . ?
N1 Dy1 N2 64.95(13) . . ?
N1 Dy1 Br1 80.72(10) . . ?
O1 Dy1 N4 87.70(14) . . ?
O1 Dy1 N1 92.37(14) . . ?
O1 Dy1 O2 157.79(13) . . ?
O1 Dy1 N3 85.84(13) . . ?
O1 Dy1 N2 76.99(13) . . ?
O1 Dy1 Br1 104.28(9) . . ?
O2 Dy1 N4 97.05(14) . . ?
O2 Dy1 N1 89.78(14) . . ?
O2 Dy1 N3 76.62(12) . . ?
O2 Dy1 N2 83.97(13) . . ?
O2 Dy1 Br1 97.89(9) . . ?
N3 Dy1 N4 65.38(13) . . ?
N3 Dy1 N2 68.87(13) . . ?
N3 Dy1 Br1 145.11(9) . . ?
N2 Dy1 N4 132.54(13) . . ?
N2 Dy1 Br1 145.64(9) . . ?
C13 C12 C11 120.4(7) . . ?
C12 C11 C10 118.3(6) . . ?
C10 N4 Dy1 116.8(3) . . ?
C10 N4 C14 116.9(5) . . ?
C14 N4 Dy1 126.3(4) . . ?
C11 C10 C9 120.8(5) . . ?
N4 C10 C11 122.8(5) . . ?
N4 C10 C9 116.3(5) . . ?
N1 C5 C4 122.3(6) . . ?
N1 C5 C6 116.9(5) . . ?
C4 C5 C6 120.7(5) . . ?
C5 N1 Dy1 116.8(4) . . ?
C5 N1 C1 117.2(5) . . ?
C1 N1 Dy1 126.0(4) . . ?
C3 C4 C5 118.4(6) . . ?
C3 C2 C1 117.7(7) . . ?
C2 C3 C4 120.1(7) . . ?
N1 C1 C2 124.3(6) . . ?
C21 O1 Dy1 138.5(3) . . ?
C25 C24 C29 121.0(5) . . ?
C25 C24 C23 120.6(5) . . ?
C29 C24 C23 118.3(5) . . ?
C29 O2 Dy1 138.2(3) . . ?
C28 O4 C30 119.1(4) . . ?
O1 C21 C16 120.9(5) . . ?
O1 C21 C20 120.9(5) . . ?
C20 C21 C16 118.2(5) . . ?
C21 C16 C15 118.4(5) . . ?
C17 C16 C21 120.8(5) . . ?
C17 C16 C15 120.5(5) . . ?
C19 C20 C21 120.3(5) . . ?
O3 C20 C21 115.6(5) . . ?
O3 C20 C19 124.1(5) . . ?
C18 C17 C16 120.1(6) . . ?
C26 C25 C24 120.2(6) . . ?
O4 C28 C29 115.2(5) . . ?
O4 C28 C27 124.7(5) . . ?
C27 C28 C29 120.1(5) . . ?
C24 C29 C28 118.2(5) . . ?
O2 C29 C24 121.5(5) . . ?
O2 C29 C28 120.3(5) . . ?
C20 C19 C18 120.7(6) . . ?
C26 C27 C28 120.1(5) . . ?
C25 C26 C27 120.3(5) . . ?
C17 C18 C19 119.9(5) . . ?
C23 N3 Dy1 111.1(3) . . ?
C8 N3 Dy1 112.9(3) . . ?
C8 N3 C23 110.7(4) . . ?
C9 N3 Dy1 106.5(3) . . ?
C9 N3 C23 107.4(4) . . ?
C9 N3 C8 107.9(4) . . ?
N2 C15 C16 116.4(4) . . ?
C15 N2 Dy1 111.7(3) . . ?
C15 N2 C7 110.9(4) . . ?
C15 N2 C6 107.4(4) . . ?
C7 N2 Dy1 112.4(3) . . ?
C6 N2 Dy1 105.2(3) . . ?
C6 N2 C7 108.9(4) . . ?
N3 C23 C24 115.9(4) . . ?
C12 C13 C14 118.3(7) . . ?
N4 C14 C13 123.2(7) . . ?
C20 O3 C22 117.8(5) . . ?
N2 C7 C8 112.9(4) . . ?
N3 C8 C7 112.7(4) . . ?
N2 C6 C5 111.8(4) . . ?
N3 C9 C10 111.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.483(13)
2 0.517(13)

