# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1976383'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_audit_creation_date             2019-07-12
_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         'C37 H37 Dy N3 O8 Zn, F6 P'
_chemical_formula_sum            'C37 H37 Dy F6 N3 O8 P Zn'
_chemical_formula_weight         1024.54
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   9.9785(6)
_cell_length_b                   25.7192(10)
_cell_length_c                   16.1066(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.364(6)
_cell_angle_gamma                90.00
_cell_volume                     4021.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2088
_cell_measurement_theta_min      3.1637
_exptl_absorpt_coefficient_mu    2.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40932
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.17
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   83.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -       27.4752  -99.0000    0.0000 107

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   33.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -       27.4752  -57.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega -112.00   13.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.2565  -77.0000 -180.0000 125

#__ type_ start__ end____ width___ exp.time_
  4 omega -110.00   14.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.2565  -38.0000   30.0000 124

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00   65.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -       27.4752  -57.0000  150.0000 114

#__ type_ start__ end____ width___ exp.time_
  6 omega  -30.00   19.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -       27.4752  105.0000   73.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega -104.00   10.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.2565  -57.0000  -90.0000 114
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0214037000
_diffrn_orient_matrix_UB_12      -0.0245054000
_diffrn_orient_matrix_UB_13      -0.0124687000
_diffrn_orient_matrix_UB_21      0.0658349000
_diffrn_orient_matrix_UB_22      0.0105058000
_diffrn_orient_matrix_UB_23      0.0002799000
_diffrn_orient_matrix_UB_31      0.0233319000
_diffrn_orient_matrix_UB_32      -0.0071015000
_diffrn_orient_matrix_UB_33      0.0435023000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5753
_reflns_number_total             9207
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.920
_refine_diff_density_min         -2.166
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1924
_refine_ls_R_factor_gt           0.1259
_refine_ls_restrained_S_all      1.294
_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)+(0.0000P)²+81.4585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2442
_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
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C8(H8), C13(H13), C5(H5), C3(H3), C17(H17), C19(H19), C4(H4),
 C18(H18), C30(H30), C10(H10), C25(H25), C37(H37), C12(H12), C11(H11), C33(H33),
  C36(H36), C35(H35), C34(H34)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C1(H1A,H1B,
 H1C), C28(H28A,H28B,H28C), C23(H23A,H23B,H23C)
;
_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 0.72470(8) 0.62013(3) 0.70955(5) 0.0490(2) Uani 1 d . . .
Zn1 Zn 0.70986(17) 0.48660(6) 0.71520(11) 0.0408(4) Uani 1 d . . .
P1 P 0.2976(6) 0.3162(2) 0.8023(4) 0.0756(15) Uani 1 d . . .
O2 O 0.8517(9) 0.5418(4) 0.7237(7) 0.050(3) Uani 1 d . . .
O6 O 0.7312(11) 0.7055(4) 0.6830(7) 0.059(3) Uani 1 d . . .
O5 O 0.7647(11) 0.6238(4) 0.5764(7) 0.056(3) Uani 1 d . . .
O3 O 0.5909(9) 0.5466(4) 0.6646(6) 0.046(2) Uani 1 d . . .
N1 N 0.5808(12) 0.4358(4) 0.6420(8) 0.042(3) Uani 1 d . . .
N2 N 0.8498(12) 0.4317(4) 0.7033(8) 0.043(3) Uani 1 d . . .
O4 O 0.4774(10) 0.6348(4) 0.6180(6) 0.051(3) Uani 1 d . . .
O1 O 0.9910(10) 0.6261(4) 0.7257(7) 0.058(3) Uani 1 d . . .
O7 O 0.5746(11) 0.6395(4) 0.7940(7) 0.061(3) Uani 1 d . . .
N3 N 0.6893(14) 0.4772(5) 0.8387(9) 0.057(3) Uani 1 d . . .
O8 O 0.8488(13) 0.6244(5) 0.8423(6) 0.076(4) Uani 1 d . . .
C15 C 0.4666(15) 0.4470(6) 0.5877(10) 0.049(4) Uani 1 d . . .
H15 H 0.4224 0.4203 0.5532 0.059 Uiso 1 calc . . R
C26 C 0.7645(16) 0.7318(6) 0.6239(10) 0.051(4) Uani 1 d . . .
C14 C 0.6423(16) 0.3854(5) 0.6442(9) 0.047(3) Uani 1 d . . .
C8 C 0.9801(17) 0.4380(6) 0.7179(10) 0.056(4) Uani 1 d . . .
H8 H 1.0337 0.4085 0.7169 0.067 Uiso 1 calc . . R
C21 C 0.4682(14) 0.5439(5) 0.6119(8) 0.038(3) Uani 1 d . . .
C6 C 1.0516(15) 0.4873(6) 0.7358(10) 0.047(4) Uani 1 d . . .
C13 C 0.5662(18) 0.3406(6) 0.6163(11) 0.060(4) Uani 1 d . . .
H13 H 0.4713 0.3419 0.5949 0.072 Uiso 1 calc . . R
C16 C 0.4018(14) 0.4983(5) 0.5763(9) 0.042(3) Uani 1 d . . .
C31 C 0.585(2) 0.6553(6) 0.8711(11) 0.058(4) Uani 1 d . . .
C7 C 0.9856(15) 0.5362(5) 0.7325(9) 0.041(3) Uani 1 d . . .
C9 C 0.7836(15) 0.3838(5) 0.6772(9) 0.044(3) Uani 1 d . . .
C20 C 0.3982(15) 0.5918(6) 0.5872(10) 0.045(3) Uani 1 d . . .
C5 C 1.1967(16) 0.4864(6) 0.7502(11) 0.059(4) Uani 1 d . . .
H5 H 1.2419 0.4546 0.7539 0.071 Uiso 1 calc . . R
C3 C 1.2077(16) 0.5778(6) 0.7510(10) 0.052(4) Uani 1 d . . .
H3 H 1.2594 0.6082 0.7555 0.062 Uiso 1 calc . . R
C29 C 0.8332(18) 0.6381(8) 0.9165(9) 0.069(6) Uani 1 d . . .
C2 C 1.0657(15) 0.5806(5) 0.7367(9) 0.043(3) Uani 1 d . . .
C17 C 0.2704(17) 0.5011(7) 0.5246(10) 0.058(4) Uani 1 d . . .
H17 H 0.2274 0.4705 0.5016 0.069 Uiso 1 calc . . R
C19 C 0.2670(17) 0.5927(7) 0.5382(11) 0.060(4) Uani 1 d . . .
H19 H 0.2207 0.6242 0.5263 0.072 Uiso 1 calc . . R
C24 C 0.8092(18) 0.6590(7) 0.5356(11) 0.059(4) Uani 1 d . . .
C4 C 1.2717(16) 0.5309(7) 0.7585(11) 0.060(4) Uani 1 d . . .
H4 H 1.3673 0.5292 0.7695 0.071 Uiso 1 calc . . R
C18 C 0.2019(17) 0.5466(7) 0.5060(10) 0.063(5) Uani 1 d . . .
H18 H 0.1127 0.5471 0.4723 0.075 Uiso 1 calc . . R
C30 C 0.706(2) 0.6556(7) 0.9309(11) 0.069(5) Uani 1 d . . .
H30 H 0.7047 0.6681 0.9849 0.083 Uiso 1 calc . . R
C10 C 0.851(2) 0.3360(6) 0.6805(12) 0.069(5) Uani 1 d . . .
H10 H 0.9461 0.3339 0.7008 0.083 Uiso 1 calc . . R
C22 C 0.406(2) 0.6837(6) 0.6162(13) 0.075(6) Uani 1 d . . .
H22A H 0.3235 0.6787 0.6363 0.112 Uiso 1 calc . . GR
H22B H 0.3823 0.6967 0.5587 0.112 Uiso 1 calc . . GR
H22C H 0.4644 0.7083 0.6522 0.112 Uiso 1 calc . . GR
C25 C 0.800(2) 0.7119(7) 0.5535(12) 0.077(6) Uani 1 d . . .
H25 H 0.8208 0.7354 0.5143 0.093 Uiso 1 calc . . R
C37 C 0.605(2) 0.4445(8) 0.8612(13) 0.080(6) Uani 1 d . . .
H37 H 0.5473 0.4255 0.8182 0.096 Uiso 1 calc . . R
C12 C 0.638(2) 0.2941(7) 0.6219(15) 0.090(7) Uani 1 d . . .
H12 H 0.5896 0.2637 0.6036 0.108 Uiso 1 calc . . R
C27 C 0.750(3) 0.7902(7) 0.6322(15) 0.106(8) Uani 1 d . . .
H27A H 0.6581 0.7984 0.6359 0.159 Uiso 1 calc . . GR
H27B H 0.7701 0.8071 0.5832 0.159 Uiso 1 calc . . GR
H27C H 0.8140 0.8021 0.6828 0.159 Uiso 1 calc . . GR
C32 C 0.457(2) 0.6762(8) 0.8917(13) 0.085(6) Uani 1 d . . .
H32A H 0.4186 0.7025 0.8509 0.127 Uiso 1 calc . . GR
H32B H 0.4794 0.6911 0.9479 0.127 Uiso 1 calc . . GR
H32C H 0.3920 0.6486 0.8896 0.127 Uiso 1 calc . . GR
C1 C 1.066(2) 0.6733(7) 0.7488(16) 0.095(8) Uani 1 d . . .
H1A H 1.0046 0.7024 0.7334 0.143 Uiso 1 calc . . GR
H1B H 1.1387 0.6756 0.7193 0.143 Uiso 1 calc . . GR
H1C H 1.1037 0.6737 0.8093 0.143 Uiso 1 calc . . GR
C11 C 0.774(2) 0.2916(7) 0.6530(13) 0.082(6) Uani 1 d . . .
H11 H 0.8185 0.2595 0.6562 0.099 Uiso 1 calc . . R
C33 C 0.769(3) 0.5028(9) 0.9023(12) 0.102(8) Uani 1 d . . .
H33 H 0.8331 0.5259 0.8902 0.123 Uiso 1 calc . . R
F1 F 0.292(3) 0.3599(6) 0.7369(11) 0.233(13) Uani 1 d . . .
F2 F 0.399(3) 0.2902(8) 0.7609(15) 0.215(11) Uani 1 d . . .
C28 C 0.953(3) 0.6394(12) 0.9931(15) 0.154(14) Uani 1 d . . .
H28A H 1.0223 0.6154 0.9847 0.231 Uiso 1 calc . . GR
H28B H 0.9218 0.6297 1.0430 0.231 Uiso 1 calc . . GR
H28C H 0.9905 0.6739 1.0002 0.231 Uiso 1 calc . . GR
F5 F 0.396(3) 0.3450(10) 0.8675(14) 0.242(13) Uani 1 d . . .
C23 C 0.869(2) 0.6434(9) 0.4613(14) 0.104(8) Uani 1 d . . .
H23A H 0.9523 0.6239 0.4818 0.155 Uiso 1 calc . . GR
H23B H 0.8894 0.6740 0.4324 0.155 Uiso 1 calc . . GR
H23C H 0.8039 0.6223 0.4223 0.155 Uiso 1 calc . . GR
C36 C 0.593(3) 0.4360(10) 0.9440(16) 0.124(11) Uani 1 d . . .
H36 H 0.5316 0.4118 0.9570 0.149 Uiso 1 calc . . R
F6 F 0.305(3) 0.2743(7) 0.8672(12) 0.206(10) Uani 1 d . . .
F3 F 0.194(3) 0.2872(13) 0.7384(14) 0.264(15) Uani 1 d . . .
C35 C 0.672(4) 0.4637(12) 1.0025(16) 0.149(14) Uani 1 d . . .
H35 H 0.6663 0.4595 1.0588 0.179 Uiso 1 calc . . R
C34 C 0.760(4) 0.4971(12) 0.9856(14) 0.156(14) Uani 1 d . . .
H34 H 0.8163 0.5166 1.0288 0.187 Uiso 1 calc . . R
F4 F 0.191(3) 0.3428(13) 0.8374(15) 0.275(16) Uani 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 Zn1 3.4395(16) . ?
Dy1 O2 2.362(9) . ?
Dy1 O6 2.242(10) . ?
Dy1 O5 2.272(11) . ?
Dy1 O3 2.331(9) . ?
Dy1 O4 2.593(10) . ?
Dy1 O1 2.614(10) . ?
Dy1 O7 2.298(11) . ?
Dy1 O8 2.213(11) . ?
Zn1 O2 1.988(9) . ?
Zn1 O3 2.003(9) . ?
Zn1 N1 2.013(11) . ?
Zn1 N2 2.026(11) . ?
Zn1 N3 2.060(14) . ?
P1 F1 1.533(16) . ?
P1 F2 1.490(16) . ?
P1 F5 1.464(18) . ?
P1 F6 1.493(16) . ?
P1 F3 1.48(2) . ?
P1 F4 1.481(18) . ?
O2 C7 1.318(16) . ?
O6 C26 1.273(17) . ?
O5 C24 1.258(19) . ?
O3 C21 1.320(15) . ?
N1 C15 1.299(18) . ?
N1 C14 1.432(17) . ?
N2 C8 1.277(18) . ?
N2 C9 1.416(17) . ?
O4 C20 1.384(17) . ?
O4 C22 1.443(17) . ?
O1 C2 1.378(17) . ?
O1 C1 1.427(19) . ?
O7 C31 1.288(18) . ?
N3 C37 1.30(2) . ?
N3 C33 1.32(2) . ?
O8 C29 1.289(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.46(2) . ?
C26 C25 1.37(2) . ?
C26 C27 1.52(2) . ?
C14 C13 1.40(2) . ?
C14 C9 1.39(2) . ?
C8 H8 0.9300 . ?
C8 C6 1.45(2) . ?
C21 C16 1.403(19) . ?
C21 C20 1.427(19) . ?
C6 C7 1.414(19) . ?
C6 C5 1.41(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.38(2) . ?
C16 C17 1.38(2) . ?
C31 C30 1.36(2) . ?
C31 C32 1.49(2) . ?
C7 C2 1.387(19) . ?
C9 C10 1.40(2) . ?
C20 C19 1.36(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.38(2) . ?
C3 C4 1.36(2) . ?
C29 C30 1.42(2) . ?
C29 C28 1.50(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.35(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.39(2) . ?
C24 C25 1.40(2) . ?
C24 C23 1.51(2) . ?
C4 H4 0.9300 . ?
C18 H18 0.9300 . ?
C30 H30 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.39(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 H25 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.38(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.34(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.37(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C35 1.30(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.30(4) . ?
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
O2 Dy1 Zn1 34.1(2) . . ?
O2 Dy1 O4 126.7(3) . . ?
O2 Dy1 O1 62.0(3) . . ?
O6 Dy1 Zn1 170.7(3) . . ?
O6 Dy1 O2 144.6(4) . . ?
O6 Dy1 O5 76.1(4) . . ?
O6 Dy1 O3 140.8(4) . . ?
O6 Dy1 O4 79.3(4) . . ?
O6 Dy1 O1 83.5(4) . . ?
O6 Dy1 O7 87.2(4) . . ?
O5 Dy1 Zn1 94.8(3) . . ?
O5 Dy1 O2 85.3(4) . . ?
O5 Dy1 O3 87.3(4) . . ?
O5 Dy1 O4 79.0(4) . . ?
O5 Dy1 O1 72.3(4) . . ?
O5 Dy1 O7 146.1(4) . . ?
O3 Dy1 Zn1 34.3(2) . . ?
O3 Dy1 O2 66.1(3) . . ?
O3 Dy1 O4 62.6(3) . . ?
O3 Dy1 O1 125.1(3) . . ?
O4 Dy1 Zn1 96.9(2) . . ?
O4 Dy1 O1 149.3(3) . . ?
O1 Dy1 Zn1 96.0(2) . . ?
O7 Dy1 Zn1 99.4(3) . . ?
O7 Dy1 O2 122.4(4) . . ?
O7 Dy1 O3 87.4(4) . . ?
O7 Dy1 O4 68.9(4) . . ?
O7 Dy1 O1 135.6(4) . . ?
O8 Dy1 Zn1 92.4(4) . . ?
O8 Dy1 O2 77.4(4) . . ?
O8 Dy1 O6 95.8(5) . . ?
O8 Dy1 O5 136.8(4) . . ?
O8 Dy1 O3 119.6(4) . . ?
O8 Dy1 O4 142.1(4) . . ?
O8 Dy1 O1 64.7(4) . . ?
O8 Dy1 O7 73.3(4) . . ?
O2 Zn1 Dy1 41.7(3) . . ?
O2 Zn1 O3 79.8(4) . . ?
O2 Zn1 N1 148.5(5) . . ?
O2 Zn1 N2 90.5(4) . . ?
O2 Zn1 N3 104.2(5) . . ?
O3 Zn1 Dy1 40.9(3) . . ?
O3 Zn1 N1 91.3(4) . . ?
O3 Zn1 N2 148.8(5) . . ?
O3 Zn1 N3 107.5(5) . . ?
N1 Zn1 Dy1 131.2(3) . . ?
N1 Zn1 N2 81.6(5) . . ?
N1 Zn1 N3 107.2(5) . . ?
N2 Zn1 Dy1 131.2(3) . . ?
N2 Zn1 N3 103.5(5) . . ?
N3 Zn1 Dy1 99.0(4) . . ?
F2 P1 F1 86.6(11) . . ?
F2 P1 F6 93.5(12) . . ?
F5 P1 F1 91.8(13) . . ?
F5 P1 F2 97.8(17) . . ?
F5 P1 F6 86.9(12) . . ?
F5 P1 F3 178.0(16) . . ?
F5 P1 F4 85.2(16) . . ?
F6 P1 F1 178.8(15) . . ?
F3 P1 F1 89.1(14) . . ?
F3 P1 F2 84.0(15) . . ?
F3 P1 F6 92.1(15) . . ?
F3 P1 F4 93.1(18) . . ?
F4 P1 F1 90.6(14) . . ?
F4 P1 F2 176.0(14) . . ?
F4 P1 F6 89.4(14) . . ?
Zn1 O2 Dy1 104.2(4) . . ?
C7 O2 Dy1 127.7(8) . . ?
C7 O2 Zn1 128.0(9) . . ?
C26 O6 Dy1 133.5(10) . . ?
C24 O5 Dy1 133.0(10) . . ?
Zn1 O3 Dy1 104.8(4) . . ?
C21 O3 Dy1 128.5(8) . . ?
C21 O3 Zn1 126.5(9) . . ?
C15 N1 Zn1 126.4(10) . . ?
C15 N1 C14 121.5(12) . . ?
C14 N1 Zn1 111.2(9) . . ?
C8 N2 Zn1 126.1(10) . . ?
C8 N2 C9 123.4(12) . . ?
C9 N2 Zn1 110.5(9) . . ?
C20 O4 Dy1 118.5(8) . . ?
C20 O4 C22 116.8(12) . . ?
C22 O4 Dy1 122.7(10) . . ?
C2 O1 Dy1 118.0(8) . . ?
C2 O1 C1 117.1(12) . . ?
C1 O1 Dy1 122.2(10) . . ?
C31 O7 Dy1 136.2(11) . . ?
C37 N3 Zn1 124.1(13) . . ?
C37 N3 C33 114.6(17) . . ?
C33 N3 Zn1 121.2(13) . . ?
C29 O8 Dy1 138.5(11) . . ?
N1 C15 H15 117.3 . . ?
N1 C15 C16 125.4(13) . . ?
C16 C15 H15 117.3 . . ?
O6 C26 C25 125.8(16) . . ?
O6 C26 C27 114.5(16) . . ?
C25 C26 C27 119.6(17) . . ?
C13 C14 N1 122.8(14) . . ?
C9 C14 N1 115.3(12) . . ?
C9 C14 C13 121.8(14) . . ?
N2 C8 H8 117.3 . . ?
N2 C8 C6 125.5(13) . . ?
C6 C8 H8 117.3 . . ?
O3 C21 C16 126.0(12) . . ?
O3 C21 C20 117.1(12) . . ?
C16 C21 C20 116.9(13) . . ?
C7 C6 C8 124.4(13) . . ?
C5 C6 C8 117.1(13) . . ?
C5 C6 C7 118.2(14) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 C14 117.2(17) . . ?
C12 C13 H13 121.4 . . ?
C21 C16 C15 123.3(13) . . ?
C17 C16 C15 116.9(14) . . ?
C17 C16 C21 119.7(14) . . ?
O7 C31 C30 123.0(17) . . ?
O7 C31 C32 116.6(16) . . ?
C30 C31 C32 120.3(17) . . ?
O2 C7 C6 123.6(13) . . ?
O2 C7 C2 118.2(13) . . ?
C2 C7 C6 118.1(13) . . ?
C14 C9 N2 116.8(12) . . ?
C14 C9 C10 118.7(14) . . ?
C10 C9 N2 124.5(14) . . ?
O4 C20 C21 112.8(12) . . ?
C19 C20 O4 125.9(14) . . ?
C19 C20 C21 121.3(14) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.5(15) . . ?
C4 C5 H5 119.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.2(14) . . ?
O8 C29 C30 122.9(14) . . ?
O8 C29 C28 121.5(18) . . ?
C30 C29 C28 115.5(17) . . ?
O1 C2 C7 113.9(12) . . ?
O1 C2 C3 124.6(13) . . ?
C3 C2 C7 121.5(14) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.5(16) . . ?
C18 C17 H17 118.7 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.2(16) . . ?
C18 C19 H19 119.9 . . ?
O5 C24 C25 123.1(16) . . ?
O5 C24 C23 118.4(17) . . ?
C25 C24 C23 118.5(18) . . ?
C5 C4 C3 120.3(15) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C17 C18 C19 119.1(16) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C31 C30 C29 124.5(16) . . ?
C31 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(18) . . ?
C11 C10 H10 120.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C25 C24 125.4(17) . . ?
C26 C25 H25 117.3 . . ?
C24 C25 H25 117.3 . . ?
N3 C37 H37 117.4 . . ?
N3 C37 C36 125(2) . . ?
C36 C37 H37 117.4 . . ?
C13 C12 H12 118.9 . . ?
C11 C12 C13 122.2(18) . . ?
C11 C12 H12 118.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(18) . . ?
C12 C11 H11 119.5 . . ?
N3 C33 H33 118.4 . . ?
N3 C33 C34 123(2) . . ?
C34 C33 H33 118.4 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C37 C36 H36 122.0 . . ?
C35 C36 C37 116(2) . . ?
C35 C36 H36 122.0 . . ?
C36 C35 H35 118.6 . . ?
C36 C35 C34 123(2) . . ?
C34 C35 H35 118.6 . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118(3) . . ?
C35 C34 H34 121.0 . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1976385'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H86 Dy2 F12 N6 O16 P2 Zn2'
_chemical_formula_weight         2133.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9515(7)
_cell_length_b                   25.9689(18)
_cell_length_c                   16.5554(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.118(6)
_cell_angle_gamma                90
_cell_volume                     4211.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1528
_cell_measurement_theta_min      3.3413
_cell_measurement_theta_max      25.9656

_exptl_crystal_description       'clear light yellow'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             2132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.449
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.710
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13728
_diffrn_reflns_av_unetI/netI     0.2840
_diffrn_reflns_av_R_equivalents  0.1150
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.345
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8217
_reflns_number_gt                3149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8217
_refine_ls_number_parameters     520
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.2320
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.2638
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.29022(9) 0.36851(3) 0.32691(5) 0.0440(3) Uani 1 1 d . . . . .
Zn1 Zn 0.31069(19) 0.49860(7) 0.29863(11) 0.0376(5) Uani 1 1 d . . . . .
P1 P 0.7172(7) 0.6730(2) 0.1625(4) 0.0696(17) Uani 1 1 d . . . . .
O6 O 0.2762(12) 0.2856(4) 0.3635(7) 0.051(3) Uani 1 1 d . . . . .
C23 C 0.141(2) 0.3577(8) 0.5742(12) 0.082(7) Uani 1 1 d . . . . .
H23A H 0.1350 0.3946 0.5714 0.123 Uiso 1 1 calc R U . . .
H23B H 0.1968 0.3477 0.6250 0.123 Uiso 1 1 calc R U . . .
H23C H 0.0510 0.3435 0.5712 0.123 Uiso 1 1 calc R U . . .
N1 N 0.1665(15) 0.5557(5) 0.2931(7) 0.038(3) Uani 1 1 d . . . . .
C19 C 0.7386(18) 0.4053(8) 0.4813(9) 0.049(5) Uani 1 1 d . . . . .
H19 H 0.7864 0.3752 0.4982 0.059 Uiso 1 1 calc R U . . .
C13 C 0.448(2) 0.6493(7) 0.3533(11) 0.063(6) Uani 1 1 d . . . . .
H13 H 0.5406 0.6489 0.3743 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7970(18) 0.4510(9) 0.5006(11) 0.059(6) Uani 1 1 d . . . . .
H18 H 0.8847 0.4516 0.5314 0.070 Uiso 1 1 calc R U . . .
C9 C 0.231(2) 0.6043(7) 0.3064(10) 0.049(5) Uani 1 1 d . . . . .
C5 C -0.174(2) 0.5024(9) 0.2593(12) 0.071(6) Uani 1 1 d . . . . .
H5 H -0.2172 0.5337 0.2459 0.086 Uiso 1 1 calc R U . . .
O3 O 0.1684(12) 0.4440(4) 0.2991(7) 0.048(3) Uani 1 1 d . . . . .
O4 O 0.0246(11) 0.3646(5) 0.3143(7) 0.052(3) Uani 1 1 d . . . . .
O8 O 0.4477(13) 0.3483(5) 0.2447(7) 0.061(4) Uani 1 1 d . . . . .
C32 C 0.082(2) 0.3239(9) 0.0654(13) 0.095(8) Uani 1 1 d . . . . .
H32A H 0.1033 0.3296 0.0118 0.142 Uiso 1 1 calc R U . . .
H32B H 0.0099 0.3467 0.0740 0.142 Uiso 1 1 calc R U . . .
H32C H 0.0532 0.2889 0.0698 0.142 Uiso 1 1 calc R U . . .
F3 F 0.723(2) 0.6351(6) 0.0956(10) 0.191(10) Uani 1 1 d . . . . .
C16 C 0.6059(17) 0.4962(7) 0.4297(8) 0.040(4) Uani 1 1 d . . . . .
C14 C 0.373(2) 0.6040(6) 0.3424(9) 0.045(5) Uani 1 1 d . . . . .
N3 N 0.3720(13) 0.4980(6) 0.1864(8) 0.041(3) Uani 1 1 d . . . . .
O1 O 0.5335(12) 0.3590(4) 0.4172(7) 0.052(3) Uani 1 1 d . . . . .
O5 O 0.2411(12) 0.3713(5) 0.4589(7) 0.057(3) Uani 1 1 d . . . . .
N2 N 0.4320(15) 0.5542(5) 0.3599(7) 0.040(4) Uani 1 1 d . . . . .
C3 C -0.184(2) 0.4109(8) 0.2803(10) 0.059(5) Uani 1 1 d . . . . .
H3 H -0.2343 0.3809 0.2823 0.071 Uiso 1 1 calc R U . . .
F6 F 0.691(3) 0.7114(6) 0.2258(10) 0.193(10) Uani 1 1 d . . . . .
C2 C -0.0455(18) 0.4103(7) 0.2945(9) 0.041(4) Uani 1 1 d . . . . .
C31 C 0.204(2) 0.3339(7) 0.1278(11) 0.056(6) Uani 1 1 d . . . . .
C17 C 0.736(2) 0.4957(8) 0.4782(10) 0.056(5) Uani 1 1 d . . . . .
H17 H 0.7803 0.5265 0.4946 0.067 Uiso 1 1 calc R U . . .
O2 O 0.4200(11) 0.4427(4) 0.3606(6) 0.038(3) Uani 1 1 d . . . . .
C34 C 0.403(2) 0.4603(7) 0.0611(11) 0.069(6) Uani 1 1 d . . . . .
H34 H 0.3866 0.4319 0.0264 0.083 Uiso 1 1 calc R U . . .
C4 C -0.250(2) 0.4603(9) 0.2619(11) 0.064(6) Uani 1 1 d . . . . .
H4 H -0.3450 0.4627 0.2520 0.076 Uiso 1 1 calc R U . . .
C21 C 0.5435(18) 0.4501(7) 0.4097(9) 0.040(4) Uani 1 1 d . U . . .
C20 C 0.6093(18) 0.4021(7) 0.4370(9) 0.042(4) Uani 1 1 d . . . . .
C12 C 0.381(3) 0.6943(7) 0.3322(13) 0.083(7) Uani 1 1 d . . . . .
H12 H 0.4290 0.7250 0.3411 0.099 Uiso 1 1 calc R U . . .
C35 C 0.4735(18) 0.5005(7) 0.0378(9) 0.044(4) Uani 1 1 d . . . . .
C30 C 0.329(2) 0.3207(7) 0.1191(11) 0.051(5) Uani 1 1 d . . . . .
H30 H 0.3385 0.3035 0.0711 0.061 Uiso 1 1 calc R U . . .
C36 C 0.499(2) 0.5385(8) 0.0953(11) 0.079(7) Uani 1 1 d . . . . .
H36 H 0.5517 0.5665 0.0854 0.095 Uiso 1 1 calc R U . . .
C10 C 0.174(2) 0.6509(8) 0.2855(12) 0.068(6) Uani 1 1 d . . . . .
H10 H 0.0822 0.6517 0.2614 0.082 Uiso 1 1 calc R U . . .
C22 C 0.604(2) 0.3103(7) 0.4293(12) 0.075(7) Uani 1 1 d . . . . .
H22A H 0.5452 0.2833 0.4048 0.113 Uiso 1 1 calc R U . . .
H22B H 0.6310 0.3039 0.4870 0.113 Uiso 1 1 calc R U . . .
H22C H 0.6842 0.3115 0.4041 0.113 Uiso 1 1 calc R U . . .
F5 F 0.702(3) 0.7168(6) 0.1024(10) 0.185(9) Uani 1 1 d . . . . .
C33 C 0.352(2) 0.4593(7) 0.1350(11) 0.064(6) Uani 1 1 d . . . . .
H33 H 0.3044 0.4306 0.1478 0.076 Uiso 1 1 calc R U . . .
C1 C -0.047(2) 0.3174(8) 0.3020(14) 0.092(8) Uani 1 1 d . . . . .
H1A H 0.0060 0.2930 0.2774 0.139 Uiso 1 1 calc R U . . .
H1B H -0.1329 0.3229 0.2663 0.139 Uiso 1 1 calc R U . . .
H1C H -0.0627 0.3044 0.3538 0.139 Uiso 1 1 calc R U . . .
C7 C 0.0377(18) 0.4532(8) 0.2873(10) 0.045(5) Uani 1 1 d . . . . .
C25 C 0.213(2) 0.2856(8) 0.4910(11) 0.062(6) Uani 1 1 d . U . . .
H25 H 0.1934 0.2644 0.5327 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5445(16) 0.5462(6) 0.4110(9) 0.035(4) Uani 1 1 d . . . . .
H15 H 0.5888 0.5747 0.4375 0.042 Uiso 1 1 calc R U . . .
C29 C 0.443(2) 0.3299(8) 0.1729(13) 0.064(6) Uani 1 1 d . . . . .
C24 C 0.203(2) 0.3378(8) 0.5033(11) 0.063(6) Uani 1 1 d . . . . .
C26 C 0.2482(19) 0.2620(7) 0.4265(13) 0.060(5) Uani 1 1 d . U . . .
C37 C 0.448(2) 0.5368(7) 0.1666(11) 0.068(6) Uani 1 1 d . . . . .
H37 H 0.4682 0.5639 0.2034 0.081 Uiso 1 1 calc R U . . .
O7 O 0.1741(14) 0.3514(5) 0.1985(8) 0.069(4) Uani 1 1 d . . . . .
C6 C -0.0252(18) 0.5016(8) 0.2763(10) 0.048(5) Uani 1 1 d . . . . .
C8 C 0.037(2) 0.5489(7) 0.2802(10) 0.050(5) Uani 1 1 d . . . . .
H8 H -0.0184 0.5779 0.2730 0.060 Uiso 1 1 calc R U . . .
C11 C 0.241(3) 0.6961(8) 0.2973(14) 0.086(8) Uani 1 1 d . . . . .
H11 H 0.1968 0.7272 0.2829 0.103 Uiso 1 1 calc R U . . .
C27 C 0.257(2) 0.2044(8) 0.4189(14) 0.095(8) Uani 1 1 d . . . . .
H27A H 0.2233 0.1945 0.3631 0.143 Uiso 1 1 calc R U . . .
H27B H 0.2019 0.1884 0.4542 0.143 Uiso 1 1 calc R U . . .
H27C H 0.3497 0.1936 0.4344 0.143 Uiso 1 1 calc R U . . .
F2 F 0.726(3) 0.6280(7) 0.2202(10) 0.236(14) Uani 1 1 d . . . . .
F1 F 0.5725(19) 0.6625(10) 0.1514(19) 0.242(12) Uani 1 1 d . . . . .
C28 C 0.579(2) 0.3142(11) 0.1551(14) 0.119(10) Uani 1 1 d . . . . .
H28A H 0.6314 0.3444 0.1484 0.179 Uiso 1 1 calc R U . . .
H28B H 0.5664 0.2942 0.1056 0.179 Uiso 1 1 calc R U . . .
H28C H 0.6258 0.2940 0.1998 0.179 Uiso 1 1 calc R U . . .
F4 F 0.860(2) 0.6828(13) 0.180(2) 0.34(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O6 2.247(11) . ?
Dy1 O7 2.278(13) . ?
Dy1 O3 2.308(11) . ?
Dy1 O8 2.310(12) . ?
Dy1 O5 2.322(12) . ?
Dy1 O2 2.332(10) . ?
Dy1 O4 2.617(11) . ?
Dy1 O1 2.624(12) . ?
Dy1 Zn1 3.422(2) . ?
Zn1 O2 1.988(10) . ?
Zn1 O3 2.004(11) . ?
Zn1 N2 2.035(13) . ?
Zn1 N1 2.054(13) . ?
Zn1 N3 2.055(12) . ?
P1 F4 1.42(2) . ?
P1 F1 1.446(19) . ?
P1 F3 1.490(14) . ?
P1 F5 1.501(15) . ?
P1 F2 1.502(16) . ?
P1 F6 1.503(15) . ?
O6 C26 1.28(2) . ?
C23 C24 1.51(2) . ?
N1 C8 1.28(2) . ?
N1 C9 1.42(2) . ?
C19 C18 1.34(2) . ?
C19 C20 1.37(2) . ?
C13 C12 1.36(3) . ?
C13 C14 1.39(2) . ?
C18 C17 1.33(2) . ?
C9 C10 1.36(2) . ?
C9 C14 1.43(2) . ?
C5 C4 1.34(3) . ?
C5 C6 1.45(2) . ?
O3 C7 1.303(18) . ?
O4 C2 1.386(18) . ?
O4 C1 1.41(2) . ?
O8 C29 1.273(19) . ?
C32 C31 1.47(2) . ?
C16 C21 1.36(2) . ?
C16 C17 1.40(2) . ?
C16 C15 1.45(2) . ?
C14 N2 1.43(2) . ?
N3 C33 1.31(2) . ?
N3 C37 1.34(2) . ?
O1 C20 1.357(19) . ?
O1 C22 1.44(2) . ?
O5 C24 1.24(2) . ?
N2 C15 1.296(18) . ?
C3 C2 1.36(2) . ?
C3 C4 1.45(3) . ?
C2 C7 1.41(2) . ?
C31 C30 1.32(2) . ?
C31 O7 1.34(2) . ?
O2 C21 1.363(18) . ?
C34 C35 1.35(2) . ?
C34 C33 1.40(2) . ?
C21 C20 1.44(2) . ?
C12 C11 1.41(3) . ?
C35 C36 1.36(2) . ?
C35 C35 1.44(3) 3_665 ?
C30 C29 1.33(2) . ?
C36 C37 1.36(2) . ?
C10 C11 1.35(3) . ?
C7 C6 1.40(2) . ?
C25 C26 1.33(2) . ?
C25 C24 1.38(3) . ?
C29 C28 1.49(3) . ?
C26 C27 1.50(3) . ?
C6 C8 1.37(2) . ?

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
O6 Dy1 O7 91.1(4) . . ?
O6 Dy1 O3 144.3(4) . . ?
O7 Dy1 O3 79.4(4) . . ?
O6 Dy1 O8 91.3(4) . . ?
O7 Dy1 O8 72.0(4) . . ?
O3 Dy1 O8 117.5(4) . . ?
O6 Dy1 O5 75.1(4) . . ?
O7 Dy1 O5 136.7(5) . . ?
O3 Dy1 O5 88.4(4) . . ?
O8 Dy1 O5 147.0(4) . . ?
O6 Dy1 O2 141.7(4) . . ?
O7 Dy1 O2 123.6(4) . . ?
O3 Dy1 O2 66.1(4) . . ?
O8 Dy1 O2 85.6(4) . . ?
O5 Dy1 O2 87.1(4) . . ?
O6 Dy1 O4 82.8(4) . . ?
O7 Dy1 O4 65.0(4) . . ?
O3 Dy1 O4 61.9(4) . . ?
O8 Dy1 O4 136.4(4) . . ?
O5 Dy1 O4 72.5(4) . . ?
O2 Dy1 O4 124.1(4) . . ?
O6 Dy1 O1 81.5(4) . . ?
O7 Dy1 O1 141.2(4) . . ?
O3 Dy1 O1 126.4(4) . . ?
O8 Dy1 O1 70.2(4) . . ?
O5 Dy1 O1 78.0(4) . . ?
O2 Dy1 O1 61.6(3) . . ?
O4 Dy1 O1 149.3(4) . . ?
O6 Dy1 Zn1 172.2(3) . . ?
O7 Dy1 Zn1 95.6(3) . . ?
O3 Dy1 Zn1 34.5(3) . . ?
O8 Dy1 Zn1 94.6(3) . . ?
O5 Dy1 Zn1 97.2(3) . . ?
O2 Dy1 Zn1 34.2(2) . . ?
O4 Dy1 Zn1 96.4(3) . . ?
O1 Dy1 Zn1 95.7(3) . . ?
O2 Zn1 O3 78.7(4) . . ?
O2 Zn1 N2 92.2(5) . . ?
O3 Zn1 N2 149.0(5) . . ?
O2 Zn1 N1 149.9(5) . . ?
O3 Zn1 N1 91.3(5) . . ?
N2 Zn1 N1 81.9(6) . . ?
O2 Zn1 N3 103.8(5) . . ?
O3 Zn1 N3 108.6(5) . . ?
N2 Zn1 N3 102.3(5) . . ?
N1 Zn1 N3 106.4(5) . . ?
O2 Zn1 Dy1 41.3(3) . . ?
O3 Zn1 Dy1 40.7(3) . . ?
N2 Zn1 Dy1 132.6(4) . . ?
N1 Zn1 Dy1 131.4(4) . . ?
N3 Zn1 Dy1 98.6(4) . . ?
F4 P1 F1 175(2) . . ?
F4 P1 F3 96.1(15) . . ?
F1 P1 F3 86.9(13) . . ?
F4 P1 F5 89.0(18) . . ?
F1 P1 F5 94.4(15) . . ?
F3 P1 F5 91.2(10) . . ?
F4 P1 F2 93.8(19) . . ?
F1 P1 F2 82.9(16) . . ?
F3 P1 F2 87.3(10) . . ?
F5 P1 F2 177.0(15) . . ?
F4 P1 F6 91.6(14) . . ?
F1 P1 F6 85.5(14) . . ?
F3 P1 F6 172.1(15) . . ?
F5 P1 F6 87.1(10) . . ?
F2 P1 F6 94.1(10) . . ?
C26 O6 Dy1 135.3(12) . . ?
C8 N1 C9 124.4(16) . . ?
C8 N1 Zn1 125.6(13) . . ?
C9 N1 Zn1 110.0(11) . . ?
C18 C19 C20 120.7(18) . . ?
C12 C13 C14 118(2) . . ?
C17 C18 C19 123.4(18) . . ?
C10 C9 N1 126.6(18) . . ?
C10 C9 C14 116.7(18) . . ?
N1 C9 C14 116.6(16) . . ?
C4 C5 C6 123(2) . . ?
C7 O3 Zn1 123.9(12) . . ?
C7 O3 Dy1 131.4(11) . . ?
Zn1 O3 Dy1 104.8(5) . . ?
C2 O4 C1 119.2(14) . . ?
C2 O4 Dy1 116.4(10) . . ?
C1 O4 Dy1 121.5(11) . . ?
C29 O8 Dy1 135.8(12) . . ?
C21 C16 C17 117.9(18) . . ?
C21 C16 C15 125.4(16) . . ?
C17 C16 C15 116.4(17) . . ?
C13 C14 N2 123.4(17) . . ?
C13 C14 C9 121.0(18) . . ?
N2 C14 C9 115.4(15) . . ?
C33 N3 C37 116.4(15) . . ?
C33 N3 Zn1 124.1(12) . . ?
C37 N3 Zn1 119.2(12) . . ?
C20 O1 C22 116.8(14) . . ?
C20 O1 Dy1 118.6(10) . . ?
C22 O1 Dy1 122.7(10) . . ?
C24 O5 Dy1 132.4(12) . . ?
C15 N2 C14 123.7(14) . . ?
C15 N2 Zn1 125.5(11) . . ?
C14 N2 Zn1 110.7(11) . . ?
C2 C3 C4 117.2(19) . . ?
C3 C2 O4 120.3(18) . . ?
C3 C2 C7 124.8(18) . . ?
O4 C2 C7 114.8(15) . . ?
C30 C31 O7 122.7(16) . . ?
C30 C31 C32 124(2) . . ?
O7 C31 C32 113(2) . . ?
C18 C17 C16 119.8(19) . . ?
C21 O2 Zn1 124.0(10) . . ?
C21 O2 Dy1 131.5(9) . . ?
Zn1 O2 Dy1 104.5(4) . . ?
C35 C34 C33 123.1(18) . . ?
C5 C4 C3 119.2(19) . . ?
O2 C21 C16 126.4(16) . . ?
O2 C21 C20 112.2(15) . . ?
C16 C21 C20 121.4(16) . . ?
O1 C20 C19 127.6(17) . . ?
O1 C20 C21 115.7(15) . . ?
C19 C20 C21 116.7(17) . . ?
C13 C12 C11 122(2) . . ?
C34 C35 C36 113.6(16) . . ?
C34 C35 C35 121(2) . 3_665 ?
C36 C35 C35 125(2) . 3_665 ?
C31 C30 C29 125.8(19) . . ?
C37 C36 C35 122.1(18) . . ?
C11 C10 C9 124(2) . . ?
N3 C33 C34 121.3(18) . . ?
O3 C7 C6 126.5(17) . . ?
O3 C7 C2 115.4(17) . . ?
C6 C7 C2 117.7(16) . . ?
C26 C25 C24 127.5(19) . . ?
N2 C15 C16 124.6(15) . . ?
O8 C29 C30 125.4(18) . . ?
O8 C29 C28 113.6(18) . . ?
C30 C29 C28 120.8(19) . . ?
O5 C24 C25 124.3(18) . . ?
O5 C24 C23 115.6(19) . . ?
C25 C24 C23 120.1(19) . . ?
O6 C26 C25 123.9(19) . . ?
O6 C26 C27 113(2) . . ?
C25 C26 C27 123(2) . . ?
N3 C37 C36 123.2(17) . . ?
C31 O7 Dy1 136.8(12) . . ?
C8 C6 C7 127.5(17) . . ?
C8 C6 C5 115.5(19) . . ?
C7 C6 C5 117.1(18) . . ?
N1 C8 C6 124.4(18) . . ?
C10 C11 C12 117(2) . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1976384'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_audit_creation_date             2019-07-08
_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         'C37 H38 Dy N4 O8 Zn, F6 P'
_chemical_formula_sum            'C37 H38 Dy F6 N4 O8 P Zn'
_chemical_formula_weight         1039.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 S O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   9.8769(6)
_cell_length_b                   25.9707(17)
_cell_length_c                   16.2390(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.348(7)
_cell_angle_gamma                90.00
_cell_volume                     4052.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5008
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.3135
_cell_measurement_theta_min      3.1367
_exptl_absorpt_coefficient_mu    2.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24794
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.14
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   83.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1627   19.0000   60.0000 107

#__ type_ start__ end____ width___ exp.time_
  2 omega   61.00  116.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1627  178.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
  3 omega -118.00  -40.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.9440  178.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   64.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1627   57.0000  120.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega -113.00   15.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.9440  -77.0000 -150.0000 128
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0022628000
_diffrn_orient_matrix_UB_12      -0.0136232000
_diffrn_orient_matrix_UB_13      -0.0381631000
_diffrn_orient_matrix_UB_21      0.0296929000
_diffrn_orient_matrix_UB_22      0.0214998000
_diffrn_orient_matrix_UB_23      -0.0162793000
_diffrn_orient_matrix_UB_31      0.0675152000
_diffrn_orient_matrix_UB_32      -0.0098927000
_diffrn_orient_matrix_UB_33      0.0171547000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4653
_reflns_number_total             8235
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.308
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0783P)²+11.5985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2206
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C3(H3), C33(H33), C4(H4), C18(H18), C19(H19), C5(H5), C10(H10),
 C11(H11), C15(H15), C13(H13), C8(H8), C12(H12), C30(H30), C25(H25), C35(H35),
 C34(H34), C37(H37)
2.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C23(H23A,H23B,H23C), 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 0.23473(6) 0.61864(2) 0.20335(4) 0.0528(2) Uani 1 d . . .
Zn1 Zn 0.21045(12) 0.48687(5) 0.21349(8) 0.0472(3) Uani 1 d . . .
P1 P 0.7874(4) 0.31312(16) 0.3138(3) 0.0770(11) Uani 1 d . . .
O3 O 0.0960(6) 0.5468(3) 0.1609(5) 0.0492(18) Uani 1 d . . .
O2 O 0.3559(6) 0.5409(3) 0.2187(5) 0.0487(18) Uani 1 d . . .
O4 O -0.0160(8) 0.6338(3) 0.1137(5) 0.058(2) Uani 1 d . . .
O1 O 0.5034(8) 0.6217(3) 0.2161(6) 0.067(2) Uani 1 d . . .
N3 N 0.1885(9) 0.4787(4) 0.3344(6) 0.057(2) Uani 1 d . . .
N2 N 0.3486(9) 0.4307(3) 0.2028(6) 0.054(2) Uani 1 d . . .
C20 C 0.7210(12) 0.5734(5) 0.2482(7) 0.057(3) Uani 1 d . . .
H20 H 0.7753 0.6030 0.2535 0.068 Uiso 1 calc . . R
C3 C -0.2297(12) 0.5940(5) 0.0360(7) 0.064(3) Uani 1 d . . .
H3 H -0.2735 0.6255 0.0222 0.077 Uiso 1 calc . . R
N1 N 0.0788(8) 0.4367(3) 0.1399(6) 0.050(2) Uani 1 d . . .
C1 C -0.0822(12) 0.6828(5) 0.1110(9) 0.073(4) Uani 1 d . . .
H1A H -0.1636 0.6798 0.1334 0.109 Uiso 1 calc . . GR
H1B H -0.1084 0.6946 0.0535 0.109 Uiso 1 calc . . GR
H1C H -0.0190 0.7070 0.1443 0.109 Uiso 1 calc . . GR
C33 C 0.1096(16) 0.4426(6) 0.3567(10) 0.088(5) Uani 1 d . . .
H33 H 0.0598 0.4215 0.3141 0.105 Uiso 1 calc . . R
C4 C -0.2984(13) 0.5480(6) 0.0072(8) 0.073(4) Uani 1 d . . .
H4 H -0.3905 0.5492 -0.0232 0.087 Uiso 1 calc . . R
C2 C -0.0975(11) 0.5917(5) 0.0846(6) 0.050(3) Uani 1 d . . .
C18 C 0.7034(12) 0.4822(5) 0.2488(8) 0.060(3) Uani 1 d . . .
H18 H 0.7466 0.4501 0.2538 0.072 Uiso 1 calc . . R
C19 C 0.7830(12) 0.5250(5) 0.2569(7) 0.059(3) Uani 1 d . . .
H19 H 0.8794 0.5221 0.2683 0.071 Uiso 1 calc . . R
C7 C -0.0984(10) 0.4985(4) 0.0760(6) 0.048(3) Uani 1 d . . .
C17 C 0.4930(10) 0.5331(4) 0.2277(6) 0.044(2) Uani 1 d . . .
C5 C -0.2335(11) 0.5020(5) 0.0229(7) 0.058(3) Uani 1 d . . .
H5 H -0.2782 0.4724 -0.0016 0.069 Uiso 1 calc . . R
C10 C 0.0597(14) 0.3423(5) 0.1208(9) 0.072(4) Uani 1 d . . .
H10 H -0.0361 0.3438 0.0998 0.086 Uiso 1 calc . . R
C11 C 0.1292(15) 0.2951(5) 0.1286(10) 0.087(5) Uani 1 d . . .
H11 H 0.0787 0.2649 0.1145 0.104 Uiso 1 calc . . R
C16 C 0.5558(11) 0.4843(4) 0.2329(6) 0.048(3) Uani 1 d . . .
C21 C 0.5779(11) 0.5769(4) 0.2316(7) 0.050(3) Uani 1 d . . .
C14 C 0.2813(12) 0.3833(4) 0.1774(7) 0.054(3) Uani 1 d . . .
C6 C -0.0306(10) 0.5448(4) 0.1082(6) 0.045(3) Uani 1 d . . .
C9 C 0.1361(11) 0.3866(4) 0.1448(7) 0.051(3) Uani 1 d . . .
C15 C 0.4829(11) 0.4356(4) 0.2170(7) 0.050(3) Uani 1 d . . .
H15 H 0.5356 0.4060 0.2169 0.059 Uiso 1 calc . . R
C22 C 0.5790(14) 0.6681(5) 0.2375(12) 0.097(5) Uani 1 d . . .
H22A H 0.5168 0.6969 0.2237 0.146 Uiso 1 calc . . GR
H22B H 0.6501 0.6705 0.2062 0.146 Uiso 1 calc . . GR
H22C H 0.6210 0.6684 0.2970 0.146 Uiso 1 calc . . GR
C13 C 0.3457(13) 0.3356(5) 0.1820(9) 0.071(4) Uani 1 d . . .
H13 H 0.4415 0.3329 0.2024 0.085 Uiso 1 calc . . R
F4 F 0.776(3) 0.3531(5) 0.2470(9) 0.280(12) Uani 1 d . . .
C8 C -0.0352(11) 0.4479(4) 0.0872(7) 0.053(3) Uani 1 d . . .
H8 H -0.0811 0.4214 0.0534 0.064 Uiso 1 calc . . R
C12 C 0.2674(16) 0.2927(6) 0.1562(10) 0.093(5) Uani 1 d . . .
H12 H 0.3115 0.2610 0.1579 0.111 Uiso 1 calc . . R
F3 F 0.8930(15) 0.2872(6) 0.2743(11) 0.210(7) Uani 1 d . . .
O5 O 0.2675(8) 0.6229(3) 0.0695(5) 0.061(2) Uani 1 d . . .
O6 O 0.2471(8) 0.7034(3) 0.1764(5) 0.064(2) Uani 1 d . . .
O7 O 0.0859(7) 0.6372(3) 0.2894(5) 0.060(2) Uani 1 d . . .
O8 O 0.3629(9) 0.6267(4) 0.3404(6) 0.088(3) Uani 1 d . . .
C29 C 0.0981(13) 0.6544(4) 0.3636(8) 0.061(3) Uani 1 d . . .
C24 C 0.3129(12) 0.6586(6) 0.0284(7) 0.061(3) Uani 1 d . . .
C26 C 0.2717(12) 0.7308(5) 0.1174(9) 0.060(3) Uani 1 d . . .
C30 C 0.2239(16) 0.6604(5) 0.4225(8) 0.085(5) Uani 1 d . . .
H30 H 0.2241 0.6769 0.4733 0.102 Uiso 1 calc . . R
C28 C -0.0327(15) 0.6735(7) 0.3858(10) 0.103(5) Uani 1 d . . .
H28A H -0.0755 0.6992 0.3456 0.155 Uiso 1 calc . . GR
H28B H -0.0103 0.6883 0.4415 0.155 Uiso 1 calc . . GR
H28C H -0.0960 0.6453 0.3845 0.155 Uiso 1 calc . . GR
C27 C 0.2619(16) 0.7878(5) 0.1288(10) 0.097(5) Uani 1 d . . .
H27A H 0.1670 0.7971 0.1267 0.145 Uiso 1 calc . . GR
H27B H 0.2930 0.8053 0.0844 0.145 Uiso 1 calc . . GR
H27C H 0.3193 0.7976 0.1826 0.145 Uiso 1 calc . . GR
C25 C 0.3053(14) 0.7112(6) 0.0476(9) 0.077(4) Uani 1 d . . .
H25 H 0.3253 0.7347 0.0088 0.092 Uiso 1 calc . . R
C23 C 0.3711(17) 0.6436(7) -0.0454(11) 0.107(6) Uani 1 d . . .
H23A H 0.4546 0.6629 -0.0440 0.161 Uiso 1 calc . . GR
H23B H 0.3040 0.6509 -0.0970 0.161 Uiso 1 calc . . GR
H23C H 0.3921 0.6075 -0.0425 0.161 Uiso 1 calc . . GR
C31 C 0.3485(16) 0.6427(7) 0.4083(10) 0.087(5) Uani 1 d . . .
C35 C 0.173(3) 0.4632(8) 0.5003(11) 0.132(8) Uani 1 d . . .
H35 H 0.1730 0.4571 0.5568 0.159 Uiso 1 calc . . R
C34 C 0.095(2) 0.4337(7) 0.4365(12) 0.118(6) Uani 1 d . . .
H34 H 0.0352 0.4085 0.4475 0.141 Uiso 1 calc . . R
C32 C 0.4780(17) 0.6488(8) 0.4798(10) 0.133(8) Uani 1 d . . .
H32A H 0.5029 0.6161 0.5065 0.199 Uiso 1 calc . . GR
H32B H 0.4593 0.6728 0.5207 0.199 Uiso 1 calc . . GR
H32C H 0.5534 0.6614 0.4572 0.199 Uiso 1 calc . . GR
F5 F 0.8917(17) 0.3422(6) 0.3781(11) 0.234(8) Uani 1 d . . .
F1 F 0.798(2) 0.2729(5) 0.3786(10) 0.225(8) Uani 1 d . . .
C37 C 0.2538(19) 0.5084(7) 0.3955(9) 0.118(7) Uani 1 d . . .
H37 H 0.3070 0.5355 0.3827 0.141 Uiso 1 calc . . R
F2 F 0.6826(16) 0.2821(8) 0.2530(11) 0.246(8) Uani 1 d . . .
F6 F 0.6818(17) 0.3412(8) 0.3481(9) 0.256(10) Uani 1 d . . .
N4 N 0.313(3) 0.5351(11) 0.5410(12) 0.35(2) Uani 1 d . . .
H4A H 0.3048 0.5309 0.5921 0.423 Uiso 1 calc . . R
H4B H 0.3623 0.5601 0.5289 0.423 Uiso 1 calc . . R
C36 C 0.247(3) 0.5009(10) 0.4772(12) 0.176(12) Uani 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 Zn1 3.4369(14) . ?
Dy1 O3 2.324(6) . ?
Dy1 O2 2.331(7) . ?
Dy1 O4 2.597(7) . ?
Dy1 O1 2.615(8) . ?
Dy1 O5 2.273(8) . ?
Dy1 O6 2.254(8) . ?
Dy1 O7 2.301(8) . ?
Dy1 O8 2.301(9) . ?
Zn1 O3 1.995(7) . ?
Zn1 O2 1.995(7) . ?
Zn1 N3 2.036(10) . ?
Zn1 N2 2.033(9) . ?
Zn1 N1 2.024(9) . ?
P1 F4 1.487(13) . ?
P1 F3 1.503(12) . ?
P1 F5 1.491(13) . ?
P1 F1 1.469(13) . ?
P1 F2 1.491(13) . ?
P1 F6 1.483(13) . ?
O3 C6 1.343(11) . ?
O2 C17 1.344(11) . ?
O4 C1 1.426(13) . ?
O4 C2 1.375(13) . ?
O1 C21 1.368(12) . ?
O1 C22 1.419(13) . ?
N3 C33 1.322(15) . ?
N3 C37 1.303(16) . ?
N2 C14 1.415(13) . ?
N2 C15 1.299(13) . ?
C20 C19 1.391(16) . ?
C20 C21 1.379(14) . ?
C3 C4 1.399(17) . ?
C3 C2 1.362(14) . ?
N1 C9 1.415(13) . ?
N1 C8 1.281(13) . ?
C33 C34 1.35(2) . ?
C4 C5 1.352(16) . ?
C2 C6 1.396(14) . ?
C18 C19 1.351(16) . ?
C18 C16 1.421(14) . ?
C7 C5 1.415(14) . ?
C7 C6 1.418(14) . ?
C7 C8 1.446(15) . ?
C17 C16 1.404(14) . ?
C17 C21 1.406(13) . ?
C10 C11 1.396(17) . ?
C10 C9 1.382(15) . ?
C11 C12 1.336(18) . ?
C16 C15 1.449(14) . ?
C14 C9 1.412(15) . ?
C14 C13 1.385(15) . ?
C13 C12 1.366(17) . ?
O5 C24 1.281(14) . ?
O6 C26 1.261(14) . ?
O7 C29 1.264(13) . ?
O8 C31 1.217(16) . ?
C29 C30 1.390(17) . ?
C29 C28 1.504(18) . ?
C24 C25 1.409(18) . ?
C24 C23 1.495(18) . ?
C26 C27 1.498(17) . ?
C26 C25 1.351(18) . ?
C30 C31 1.383(19) . ?
C31 C32 1.524(19) . ?
C35 C34 1.37(2) . ?
C35 C36 1.33(2) . ?
C37 C36 1.36(2) . ?
N4 C36 1.41(2) . ?

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 Zn1 34.07(16) . . ?
O3 Dy1 O2 65.7(2) . . ?
O3 Dy1 O4 62.3(2) . . ?
O3 Dy1 O1 124.5(2) . . ?
O2 Dy1 Zn1 34.12(16) . . ?
O2 Dy1 O4 126.2(2) . . ?
O2 Dy1 O1 62.0(2) . . ?
O4 Dy1 Zn1 96.33(17) . . ?
O4 Dy1 O1 149.2(3) . . ?
O1 Dy1 Zn1 96.13(17) . . ?
O5 Dy1 Zn1 96.97(19) . . ?
O5 Dy1 O3 87.7(3) . . ?
O5 Dy1 O2 87.8(3) . . ?
O5 Dy1 O4 77.5(3) . . ?
O5 Dy1 O1 73.0(3) . . ?
O5 Dy1 O7 145.3(3) . . ?
O5 Dy1 O8 138.8(3) . . ?
O6 Dy1 Zn1 171.7(2) . . ?
O6 Dy1 O3 141.4(3) . . ?
O6 Dy1 O2 144.9(3) . . ?
O6 Dy1 O4 80.2(3) . . ?
O6 Dy1 O1 83.5(3) . . ?
O6 Dy1 O5 75.0(3) . . ?
O6 Dy1 O7 89.1(3) . . ?
O6 Dy1 O8 93.2(3) . . ?
O7 Dy1 Zn1 96.8(2) . . ?
O7 Dy1 O3 86.1(3) . . ?
O7 Dy1 O2 120.1(3) . . ?
O7 Dy1 O4 69.4(2) . . ?
O7 Dy1 O1 136.4(3) . . ?
O7 Dy1 O8 71.3(3) . . ?
O8 Dy1 Zn1 94.2(3) . . ?
O8 Dy1 O3 121.0(3) . . ?
O8 Dy1 O2 79.7(3) . . ?
O8 Dy1 O4 140.2(3) . . ?
O8 Dy1 O1 66.4(3) . . ?
O3 Zn1 Dy1 40.74(18) . . ?
O3 Zn1 O2 78.6(3) . . ?
O3 Zn1 N3 108.5(3) . . ?
O3 Zn1 N2 148.1(3) . . ?
O3 Zn1 N1 91.4(3) . . ?
O2 Zn1 Dy1 40.95(19) . . ?
O2 Zn1 N3 105.6(3) . . ?
O2 Zn1 N2 91.0(3) . . ?
O2 Zn1 N1 146.6(3) . . ?
N3 Zn1 Dy1 100.1(3) . . ?
N2 Zn1 Dy1 130.9(3) . . ?
N2 Zn1 N3 103.3(4) . . ?
N1 Zn1 Dy1 130.9(3) . . ?
N1 Zn1 N3 107.8(4) . . ?
N1 Zn1 N2 80.8(4) . . ?
F4 P1 F3 86.8(9) . . ?
F4 P1 F5 94.7(11) . . ?
F4 P1 F2 88.3(11) . . ?
F5 P1 F3 95.2(10) . . ?
F1 P1 F4 178.9(10) . . ?
F1 P1 F3 92.7(9) . . ?
F1 P1 F5 86.3(10) . . ?
F1 P1 F2 90.7(10) . . ?
F1 P1 F6 91.1(10) . . ?
F2 P1 F3 85.4(10) . . ?
F2 P1 F5 177.0(12) . . ?
F6 P1 F4 89.3(10) . . ?
F6 P1 F3 176.2(10) . . ?
F6 P1 F5 85.4(11) . . ?
F6 P1 F2 94.2(10) . . ?
Zn1 O3 Dy1 105.2(3) . . ?
C6 O3 Dy1 128.1(6) . . ?
C6 O3 Zn1 126.6(6) . . ?
Zn1 O2 Dy1 104.9(3) . . ?
C17 O2 Dy1 128.4(6) . . ?
C17 O2 Zn1 126.6(6) . . ?
C1 O4 Dy1 121.6(7) . . ?
C2 O4 Dy1 118.6(6) . . ?
C2 O4 C1 118.1(8) . . ?
C21 O1 Dy1 118.8(6) . . ?
C21 O1 C22 116.6(9) . . ?
C22 O1 Dy1 120.8(7) . . ?
C33 N3 Zn1 122.6(9) . . ?
C37 N3 Zn1 121.8(9) . . ?
C37 N3 C33 115.5(13) . . ?
C14 N2 Zn1 111.7(7) . . ?
C15 N2 Zn1 126.3(8) . . ?
C15 N2 C14 122.0(10) . . ?
C21 C20 C19 119.1(11) . . ?
C2 C3 C4 118.9(12) . . ?
C9 N1 Zn1 111.4(6) . . ?
C8 N1 Zn1 126.5(8) . . ?
C8 N1 C9 121.7(9) . . ?
N3 C33 C34 125.5(15) . . ?
C5 C4 C3 121.2(11) . . ?
O4 C2 C6 113.4(9) . . ?
C3 C2 O4 124.9(11) . . ?
C3 C2 C6 121.7(11) . . ?
C19 C18 C16 122.3(12) . . ?
C18 C19 C20 120.1(10) . . ?
C5 C7 C6 117.9(10) . . ?
C5 C7 C8 117.0(10) . . ?
C6 C7 C8 124.8(9) . . ?
O2 C17 C16 124.3(9) . . ?
O2 C17 C21 117.3(9) . . ?
C16 C17 C21 118.4(9) . . ?
C4 C5 C7 120.8(11) . . ?
C9 C10 C11 118.7(12) . . ?
C12 C11 C10 120.9(13) . . ?
C18 C16 C15 116.4(10) . . ?
C17 C16 C18 117.9(10) . . ?
C17 C16 C15 125.6(9) . . ?
O1 C21 C20 125.1(10) . . ?
O1 C21 C17 112.9(9) . . ?
C20 C21 C17 121.9(11) . . ?
C9 C14 N2 115.1(10) . . ?
C13 C14 N2 125.6(10) . . ?
C13 C14 C9 119.3(11) . . ?
O3 C6 C2 117.0(9) . . ?
O3 C6 C7 123.9(9) . . ?
C2 C6 C7 119.1(9) . . ?
C10 C9 N1 124.5(10) . . ?
C10 C9 C14 119.7(11) . . ?
C14 C9 N1 115.9(9) . . ?
N2 C15 C16 124.3(10) . . ?
C12 C13 C14 119.4(12) . . ?
N1 C8 C7 125.2(10) . . ?
C11 C12 C13 121.9(14) . . ?
C24 O5 Dy1 132.6(8) . . ?
C26 O6 Dy1 136.6(8) . . ?
C29 O7 Dy1 136.0(7) . . ?
C31 O8 Dy1 139.0(10) . . ?
O7 C29 C30 124.6(12) . . ?
O7 C29 C28 116.5(11) . . ?
C30 C29 C28 118.6(12) . . ?
O5 C24 C25 123.0(11) . . ?
O5 C24 C23 118.4(13) . . ?
C25 C24 C23 118.6(13) . . ?
O6 C26 C27 115.7(13) . . ?
O6 C26 C25 123.6(12) . . ?
C25 C26 C27 120.7(13) . . ?
C31 C30 C29 122.5(13) . . ?
C26 C25 C24 125.9(12) . . ?
O8 C31 C30 123.9(13) . . ?
O8 C31 C32 118.2(15) . . ?
C30 C31 C32 117.5(15) . . ?
C36 C35 C34 116.5(16) . . ?
C33 C34 C35 117.8(17) . . ?
N3 C37 C36 122.1(16) . . ?
C35 C36 C37 122.4(18) . . ?
C35 C36 N4 116.9(19) . . ?
C37 C36 N4 120.7(19) . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1976386'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_audit_creation_date             2019-07-12
_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         'C68 H76 Dy2 N6 O16 Zn2, 2(F6 P)'
_chemical_formula_sum            'C68 H76 Dy2 F12 N6 O16 P2 Zn2'
_chemical_formula_weight         1979.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.7206(5)
_cell_length_b                   12.2311(7)
_cell_length_c                   15.8508(9)
_cell_angle_alpha                73.483(5)
_cell_angle_beta                 89.759(4)
_cell_angle_gamma                86.099(4)
_cell_volume                     1987.80(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3667
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.7040
_cell_measurement_theta_min      3.7390
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14863
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         3.04
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00   0.00   1.00    3.20    --  -20.85 -57.00-120.00   90
  2  ω    -15.00  21.00   1.00    3.20    --  -20.85 -99.00 150.00   36
  3  ω    -42.00  48.00   1.00    3.20    --  -20.85  57.00 150.00   90
  4  ω    -22.00  12.00   1.00    3.20    --  -20.85 -99.00  30.00   34
  5  ω    -42.00  48.00   1.00    3.20    --  -20.85  57.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0187104000
_diffrn_orient_matrix_UB_12      0.0248158000
_diffrn_orient_matrix_UB_13      -0.0446034000
_diffrn_orient_matrix_UB_21      -0.0045943000
_diffrn_orient_matrix_UB_22      0.0548956000
_diffrn_orient_matrix_UB_23      0.0069716000
_diffrn_orient_matrix_UB_31      0.0634646000
_diffrn_orient_matrix_UB_32      0.0068725000
_diffrn_orient_matrix_UB_33      -0.0118730000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7803
_reflns_number_total             9922
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         4.869
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1104P)²+1.9197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2046
_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 C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C4(H4), C27(H27), C12(H12), C34(H34), C22(H22), C31(H31), C15(H15),
 C17(H17), C14(H14), C30(H30), C6(H6), C10(H10), C7(H7)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C29(H29A,H29B,
 H29C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C)
;
_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
Dy1 Dy 0.32871(3) 0.51295(3) 0.26644(2) 0.03660(13) Uani 1 d . . .
Zn1 Zn 0.35264(8) 0.29330(7) 0.16578(5) 0.0381(2) Uani 1 d . . .
P1 P 0.7905(2) 0.9554(2) 0.1928(2) 0.0675(7) Uani 1 d . . .
O3 O 0.2197(4) 0.3857(4) 0.2162(3) 0.0412(11) Uani 1 d . . .
O2 O 0.4408(4) 0.4346(4) 0.1696(3) 0.0370(10) Uani 1 d . . .
O5 O 0.2394(5) 0.6458(5) 0.1427(3) 0.0477(12) Uani 1 d . . .
O6 O 0.3020(6) 0.6773(5) 0.3059(4) 0.0543(14) Uani 1 d . . .
O4 O 0.0902(5) 0.5249(5) 0.2866(4) 0.0538(14) Uani 1 d . . .
O1 O 0.5142(5) 0.6188(4) 0.1973(4) 0.0453(12) Uani 1 d . . .
O8 O 0.5063(5) 0.4482(6) 0.3522(4) 0.0580(15) Uani 1 d . . .
O7 O 0.2690(5) 0.4013(6) 0.4006(4) 0.0605(15) Uani 1 d . . .
N3 N 0.4112(6) 0.1817(6) 0.2904(4) 0.0437(14) Uani 1 d . . .
N1 N 0.2128(7) 0.2052(6) 0.1327(4) 0.0506(16) Uani 1 d . . .
N2 N 0.4839(6) 0.2580(6) 0.0811(4) 0.0451(14) Uani 1 d . . .
F4 F 0.7382(6) 1.0875(6) 0.1622(6) 0.097(2) Uani 1 d . . .
C26 C 0.5329(8) 0.3952(8) 0.4314(6) 0.055(2) Uani 1 d . . .
C33 C 0.3602(8) 0.0800(8) 0.4350(6) 0.059(2) Uani 1 d . . .
H33 H 0.2989 0.0602 0.4772 0.071 Uiso 1 calc . . R
C8 C 0.0974(6) 0.3729(7) 0.2262(5) 0.0399(15) Uani 1 d . . .
C28 C 0.3185(9) 0.3507(8) 0.4745(6) 0.058(2) Uani 1 d . . .
C4 C 0.1003(9) 0.2115(7) 0.1548(6) 0.057(2) Uani 1 d . . .
H4 H 0.0502 0.1600 0.1405 0.068 Uiso 1 calc . . R
C27 C 0.4456(10) 0.3454(9) 0.4929(6) 0.066(3) Uani 1 d . . .
H27 H 0.4739 0.3062 0.5495 0.080 Uiso 1 calc . . R
F1 F 0.8343(7) 0.8260(6) 0.2215(7) 0.130(3) Uani 1 d . . .
F6 F 0.7280(9) 0.9348(7) 0.1146(5) 0.124(3) Uani 1 d . . .
C32 C 0.4803(7) 0.0392(6) 0.4556(5) 0.0433(16) Uani 1 d . . .
C18 C 0.5449(6) 0.4733(6) 0.1286(4) 0.0360(14) Uani 1 d . . .
C12 C 0.5734(8) 0.3191(8) 0.0528(5) 0.052(2) Uani 1 d . . .
H12 H 0.6235 0.2950 0.0126 0.063 Uiso 1 calc . . R
C23 C 0.1769(8) 0.7371(8) 0.1337(6) 0.055(2) Uani 1 d . . .
C13 C 0.6115(7) 0.4207(7) 0.0724(5) 0.0442(17) Uani 1 d . . .
C34 C 0.3279(8) 0.1499(8) 0.3530(6) 0.058(2) Uani 1 d . . .
H34 H 0.2445 0.1758 0.3407 0.070 Uiso 1 calc . . R
C16 C 0.5905(7) 0.5707(7) 0.1439(5) 0.0426(16) Uani 1 d . . .
F2 F 0.6660(8) 0.9250(8) 0.2453(7) 0.127(3) Uani 1 d . . .
C5 C 0.0374(8) 0.2885(8) 0.1996(6) 0.054(2) Uani 1 d . . .
C9 C 0.0251(7) 0.4441(7) 0.2642(5) 0.0472(18) Uani 1 d . . .
C22 C 0.1801(10) 0.8050(8) 0.1927(7) 0.069(3) Uani 1 d . . .
H22 H 0.1357 0.8761 0.1765 0.082 Uiso 1 calc . . R
C31 C 0.5653(9) 0.0748(12) 0.3893(6) 0.086(4) Uani 1 d . . .
H31 H 0.6499 0.0532 0.3999 0.103 Uiso 1 calc . . R
F5 F 0.9142(8) 0.9886(7) 0.1426(9) 0.175(6) Uani 1 d . . .
C3 C 0.2422(11) 0.1232(9) 0.0835(7) 0.071(3) Uani 1 d . . .
H3A H 0.2221 0.1590 0.0217 0.086 Uiso 1 calc . . R
H3B H 0.1904 0.0591 0.1041 0.086 Uiso 1 calc . . R
C15 C 0.7650(8) 0.5607(9) 0.0513(6) 0.064(3) Uani 1 d . . .
H15 H 0.8387 0.5897 0.0258 0.076 Uiso 1 calc . . R
C19 C 0.5681(11) 0.7004(10) 0.2336(8) 0.082(3) Uani 1 d . . .
H19A H 0.5603 0.7745 0.1915 0.122 Uiso 1 calc . . GR
H19B H 0.6549 0.6779 0.2473 0.122 Uiso 1 calc . . GR
H19C H 0.5250 0.7031 0.2862 0.122 Uiso 1 calc . . GR
C1 C 0.4746(9) 0.1600(8) 0.0466(6) 0.058(2) Uani 1 d . . .
H1A H 0.5565 0.1197 0.0504 0.070 Uiso 1 calc . . R
H1B H 0.4506 0.1877 -0.0152 0.070 Uiso 1 calc . . R
C17 C 0.7007(8) 0.6121(8) 0.1079(6) 0.056(2) Uani 1 d . . .
H17 H 0.7321 0.6743 0.1214 0.067 Uiso 1 calc . . R
C11 C 0.0334(10) 0.5746(10) 0.3502(8) 0.079(3) Uani 1 d . . .
H11A H 0.0044 0.5154 0.3985 0.118 Uiso 1 calc . . GR
H11B H -0.0361 0.6264 0.3233 0.118 Uiso 1 calc . . GR
H11C H 0.0936 0.6156 0.3714 0.118 Uiso 1 calc . . GR
C14 C 0.7216(8) 0.4701(9) 0.0332(6) 0.058(2) Uani 1 d . . .
H14 H 0.7646 0.4382 -0.0062 0.069 Uiso 1 calc . . R
C20 C 0.2440(11) 0.7736(8) 0.2721(7) 0.069(3) Uani 1 d . . .
C2 C 0.3835(14) 0.0778(9) 0.0932(8) 0.096(4) Uani 1 d . . .
H2A H 0.4057 0.0533 0.1553 0.115 Uiso 1 calc . . R
H2B H 0.3926 0.0109 0.0718 0.115 Uiso 1 calc . . R
C30 C 0.5254(9) 0.1411(11) 0.3089(6) 0.084(4) Uani 1 d . . .
H30 H 0.5837 0.1584 0.2643 0.100 Uiso 1 calc . . R
C25 C 0.6696(10) 0.3868(13) 0.4590(8) 0.091(4) Uani 1 d . . .
H25A H 0.7013 0.3082 0.4754 0.137 Uiso 1 calc . . GR
H25B H 0.6772 0.4171 0.5082 0.137 Uiso 1 calc . . GR
H25C H 0.7168 0.4299 0.4107 0.137 Uiso 1 calc . . GR
C29 C 0.2336(12) 0.2919(12) 0.5468(8) 0.095(4) Uani 1 d . . .
H29A H 0.2056 0.3438 0.5794 0.143 Uiso 1 calc . . GR
H29B H 0.2785 0.2263 0.5854 0.143 Uiso 1 calc . . GR
H29C H 0.1627 0.2681 0.5215 0.143 Uiso 1 calc . . GR
F3 F 0.8393(13) 0.9806(10) 0.2779(7) 0.198(7) Uani 1 d . . .
C6 C -0.0923(9) 0.2804(10) 0.2143(7) 0.071(3) Uani 1 d . . .
H6 H -0.1323 0.2242 0.1980 0.085 Uiso 1 calc . . R
C10 C -0.1010(8) 0.4345(10) 0.2739(7) 0.073(3) Uani 1 d . . .
H10 H -0.1483 0.4857 0.2967 0.087 Uiso 1 calc . . R
C7 C -0.1588(9) 0.3498(11) 0.2504(8) 0.078(3) Uani 1 d . . .
H7 H -0.2438 0.3417 0.2598 0.093 Uiso 1 calc . . R
C24 C 0.0931(12) 0.7806(12) 0.0514(8) 0.096(4) Uani 1 d . . .
H24A H 0.1279 0.8454 0.0114 0.144 Uiso 1 calc . . GR
H24B H 0.0110 0.8027 0.0678 0.144 Uiso 1 calc . . GR
H24C H 0.0879 0.7210 0.0234 0.144 Uiso 1 calc . . GR
C21 C 0.2400(19) 0.8545(11) 0.3264(10) 0.134(7) Uani 1 d . . .
H21A H 0.2114 0.8171 0.3842 0.201 Uiso 1 calc . . GR
H21B H 0.1838 0.9195 0.2994 0.201 Uiso 1 calc . . GR
H21C H 0.3222 0.8793 0.3307 0.201 Uiso 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 Zn1 3.4884(8) . ?
Dy1 O3 2.320(5) . ?
Dy1 O2 2.321(4) . ?
Dy1 O5 2.323(5) . ?
Dy1 O6 2.269(5) . ?
Dy1 O4 2.575(5) . ?
Dy1 O1 2.522(5) . ?
Dy1 O8 2.304(6) . ?
Dy1 O7 2.292(6) . ?
Zn1 O3 2.057(5) . ?
Zn1 O2 2.041(5) . ?
Zn1 N3 2.126(6) . ?
Zn1 N1 2.057(6) . ?
Zn1 N2 2.049(6) . ?
P1 F4 1.610(7) . ?
P1 F1 1.557(8) . ?
P1 F6 1.503(8) . ?
P1 F2 1.580(8) . ?
P1 F5 1.561(9) . ?
P1 F3 1.566(9) . ?
O3 C8 1.335(8) . ?
O2 C18 1.335(8) . ?
O5 C23 1.235(10) . ?
O6 C20 1.266(11) . ?
O4 C9 1.373(10) . ?
O4 C11 1.432(11) . ?
O1 C16 1.394(9) . ?
O1 C19 1.438(10) . ?
O8 C26 1.262(10) . ?
O7 C28 1.258(11) . ?
N3 C34 1.324(11) . ?
N3 C30 1.292(11) . ?
N1 C4 1.257(12) . ?
N1 C3 1.454(11) . ?
N2 C12 1.259(11) . ?
N2 C1 1.462(10) . ?
C26 C27 1.389(13) . ?
C26 C25 1.519(13) . ?
C33 H33 0.9300 . ?
C33 C32 1.355(11) . ?
C33 C34 1.368(11) . ?
C8 C5 1.413(11) . ?
C8 C9 1.387(11) . ?
C28 C27 1.388(14) . ?
C28 C29 1.506(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.462(14) . ?
C27 H27 0.9300 . ?
C32 C32 1.504(13) 2_656 ?
C32 C31 1.382(12) . ?
C18 C13 1.405(10) . ?
C18 C16 1.400(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.448(12) . ?
C23 C22 1.418(13) . ?
C23 C24 1.529(13) . ?
C13 C14 1.422(11) . ?
C34 H34 0.9300 . ?
C16 C17 1.374(11) . ?
C5 C6 1.414(12) . ?
C9 C10 1.369(11) . ?
C22 H22 0.9300 . ?
C22 C20 1.379(14) . ?
C31 H31 0.9300 . ?
C31 C30 1.355(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.571(17) . ?
C15 H15 0.9300 . ?
C15 C17 1.391(14) . ?
C15 C14 1.334(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.488(17) . ?
C17 H17 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14 0.9300 . ?
C20 C21 1.484(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C30 H30 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.321(16) . ?
C10 H10 0.9300 . ?
C10 C7 1.380(16) . ?
C7 H7 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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 Zn1 34.63(12) . . ?
O3 Dy1 O2 66.37(17) . . ?
O3 Dy1 O5 83.22(19) . . ?
O3 Dy1 O4 64.22(18) . . ?
O3 Dy1 O1 127.84(17) . . ?
O2 Dy1 Zn1 34.21(11) . . ?
O2 Dy1 O5 86.62(18) . . ?
O2 Dy1 O4 127.76(17) . . ?
O2 Dy1 O1 64.43(16) . . ?
O5 Dy1 Zn1 93.64(13) . . ?
O5 Dy1 O4 72.0(2) . . ?
O5 Dy1 O1 77.73(19) . . ?
O6 Dy1 Zn1 169.03(15) . . ?
O6 Dy1 O3 142.1(2) . . ?
O6 Dy1 O2 141.0(2) . . ?
O6 Dy1 O5 75.5(2) . . ?
O6 Dy1 O4 79.4(2) . . ?
O6 Dy1 O1 77.86(19) . . ?
O6 Dy1 O8 94.1(2) . . ?
O6 Dy1 O7 93.6(2) . . ?
O4 Dy1 Zn1 98.85(13) . . ?
O1 Dy1 Zn1 98.65(12) . . ?
O1 Dy1 O4 145.74(19) . . ?
O8 Dy1 Zn1 94.32(16) . . ?
O8 Dy1 O3 119.7(2) . . ?
O8 Dy1 O2 82.03(19) . . ?
O8 Dy1 O5 146.6(2) . . ?
O8 Dy1 O4 138.2(2) . . ?
O8 Dy1 O1 69.0(2) . . ?
O7 Dy1 Zn1 95.69(17) . . ?
O7 Dy1 O3 82.2(2) . . ?
O7 Dy1 O2 121.3(2) . . ?
O7 Dy1 O5 139.0(2) . . ?
O7 Dy1 O4 67.2(2) . . ?
O7 Dy1 O1 139.3(2) . . ?
O7 Dy1 O8 72.2(2) . . ?
O3 Zn1 Dy1 39.84(13) . . ?
O3 Zn1 N3 94.7(2) . . ?
O2 Zn1 Dy1 39.75(12) . . ?
O2 Zn1 O3 76.60(18) . . ?
O2 Zn1 N3 99.3(2) . . ?
O2 Zn1 N1 156.0(2) . . ?
O2 Zn1 N2 90.4(2) . . ?
N3 Zn1 Dy1 87.25(17) . . ?
N1 Zn1 Dy1 128.8(2) . . ?
N1 Zn1 O3 89.0(3) . . ?
N1 Zn1 N3 100.9(3) . . ?
N2 Zn1 Dy1 130.15(19) . . ?
N2 Zn1 O3 158.9(2) . . ?
N2 Zn1 N3 103.8(2) . . ?
N2 Zn1 N1 97.1(3) . . ?
F1 P1 F4 177.1(4) . . ?
F1 P1 F2 88.8(5) . . ?
F1 P1 F5 92.4(5) . . ?
F1 P1 F3 95.6(7) . . ?
F6 P1 F4 90.5(5) . . ?
F6 P1 F1 87.4(6) . . ?
F6 P1 F2 88.2(5) . . ?
F6 P1 F5 93.3(7) . . ?
F6 P1 F3 173.0(7) . . ?
F2 P1 F4 89.0(4) . . ?
F5 P1 F4 89.8(4) . . ?
F5 P1 F2 178.1(6) . . ?
F5 P1 F3 92.9(8) . . ?
F3 P1 F4 86.2(6) . . ?
F3 P1 F2 85.5(7) . . ?
Zn1 O3 Dy1 105.52(19) . . ?
C8 O3 Dy1 124.9(5) . . ?
C8 O3 Zn1 129.4(5) . . ?
Zn1 O2 Dy1 106.04(19) . . ?
C18 O2 Dy1 125.8(4) . . ?
C18 O2 Zn1 128.1(4) . . ?
C23 O5 Dy1 131.7(5) . . ?
C20 O6 Dy1 134.2(6) . . ?
C9 O4 Dy1 116.7(4) . . ?
C9 O4 C11 116.2(7) . . ?
C11 O4 Dy1 121.8(6) . . ?
C16 O1 Dy1 117.9(4) . . ?
C16 O1 C19 116.9(7) . . ?
C19 O1 Dy1 121.5(5) . . ?
C26 O8 Dy1 137.5(6) . . ?
C28 O7 Dy1 138.1(6) . . ?
C34 N3 Zn1 119.5(5) . . ?
C30 N3 Zn1 123.3(6) . . ?
C30 N3 C34 117.2(7) . . ?
C4 N1 Zn1 125.6(6) . . ?
C4 N1 C3 114.5(8) . . ?
C3 N1 Zn1 119.9(6) . . ?
C12 N2 Zn1 123.8(5) . . ?
C12 N2 C1 115.6(7) . . ?
C1 N2 Zn1 120.6(6) . . ?
O8 C26 C27 124.0(8) . . ?
O8 C26 C25 116.5(9) . . ?
C27 C26 C25 119.5(9) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(8) . . ?
C34 C33 H33 119.5 . . ?
O3 C8 C5 122.4(7) . . ?
O3 C8 C9 119.6(7) . . ?
C9 C8 C5 118.0(7) . . ?
O7 C28 C27 124.1(8) . . ?
O7 C28 C29 117.4(9) . . ?
C27 C28 C29 118.4(9) . . ?
N1 C4 H4 115.5 . . ?
N1 C4 C5 129.0(7) . . ?
C5 C4 H4 115.5 . . ?
C26 C27 C28 123.7(8) . . ?
C26 C27 H27 118.2 . . ?
C28 C27 H27 118.2 . . ?
C33 C32 C32 122.8(9) . 2_656 ?
C33 C32 C31 115.4(7) . . ?
C31 C32 C32 121.8(9) . 2_656 ?
O2 C18 C13 123.6(7) . . ?
O2 C18 C16 117.7(6) . . ?
C16 C18 C13 118.7(7) . . ?
N2 C12 H12 114.6 . . ?
N2 C12 C13 130.8(7) . . ?
C13 C12 H12 114.6 . . ?
O5 C23 C22 124.7(8) . . ?
O5 C23 C24 117.1(9) . . ?
C22 C23 C24 118.3(9) . . ?
C18 C13 C12 123.2(7) . . ?
C18 C13 C14 118.0(8) . . ?
C14 C13 C12 118.7(7) . . ?
N3 C34 C33 122.2(8) . . ?
N3 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
O1 C16 C18 113.8(6) . . ?
C17 C16 O1 125.0(8) . . ?
C17 C16 C18 121.2(8) . . ?
C8 C5 C4 123.9(7) . . ?
C6 C5 C8 118.2(9) . . ?
C6 C5 C4 117.8(8) . . ?
O4 C9 C8 114.2(6) . . ?
C10 C9 O4 124.8(9) . . ?
C10 C9 C8 121.0(9) . . ?
C23 C22 H22 117.6 . . ?
C20 C22 C23 124.8(9) . . ?
C20 C22 H22 117.6 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.1(9) . . ?
C30 C31 H31 120.0 . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C2 112.5(8) . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C17 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C17 120.3(8) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C1 H1A 108.7 . . ?
N2 C1 H1B 108.7 . . ?
N2 C1 C2 114.2(7) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C16 C17 C15 119.7(9) . . ?
C16 C17 H17 120.1 . . ?
C15 C17 H17 120.1 . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(8) . . ?
C15 C14 H14 119.0 . . ?
O6 C20 C22 125.2(8) . . ?
O6 C20 C21 116.0(10) . . ?
C22 C20 C21 118.7(10) . . ?
C3 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C1 C2 C3 116.2(9) . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
N3 C30 C31 123.9(9) . . ?
N3 C30 H30 118.1 . . ?
C31 C30 H30 118.1 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(10) . . ?
C7 C6 H6 118.8 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C7 120.9(11) . . ?
C7 C10 H10 119.5 . . ?
C6 C7 C10 119.4(9) . . ?
C6 C7 H7 120.3 . . ?
C10 C7 H7 120.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.723
_oxdiff_exptl_absorpt_empirical_full_min 0.792
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1976387'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_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         'C70 H78 Dy2 N6 O16 Zn2, 2(F6 P)'
_chemical_formula_sum            'C70 H78 Dy2 F12 N6 O16 P2 Zn2'
_chemical_formula_weight         2005.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.411(3)
_cell_length_b                   12.658(3)
_cell_length_c                   16.294(4)
_cell_angle_alpha                106.985(2)
_cell_angle_beta                 95.584(3)
_cell_angle_gamma                95.855(3)
_cell_volume                     2024.7(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5729
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.962
_cell_measurement_theta_min      2.231
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1150 before and 0.0425 after correction. The Ratio of minimum to maximum transmission is 0.7665. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13479
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4759
_reflns_number_total             6878
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.024
_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)+(0.0707P)²+6.0135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1508
_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 C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C3(H3), C33(H33), C30(H30), C35(H35), C34(H34), C12(H12), C22(H22),
 C7(H7), C9(H9), C16(H16), C18(H18), C8(H8), C27(H27), C17(H17)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C29(H29A,H29B,H29C), C25(H25A,H25B,H25C)
;
_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 0.71623(5) 0.37079(3) 0.74690(3) 0.06948(19) Uani 1 d . . .
Zn1 Zn 0.66089(7) 0.08131(6) 0.65714(4) 0.0379(2) Uani 1 d . . .
P1 P 0.2640(3) 0.8044(2) 0.80328(18) 0.0849(8) Uani 1 d . . .
O3 O 0.5610(5) 0.2114(4) 0.6963(3) 0.0490(12) Uani 1 d . . .
O2 O 0.7957(5) 0.2149(4) 0.6591(3) 0.0542(13) Uani 1 d . . .
N3 N 0.7503(5) 0.0556(4) 0.7667(3) 0.0414(13) Uani 1 d . . .
O5 O 0.6666(5) 0.3994(4) 0.6127(3) 0.0643(14) Uani 1 d . . .
O4 O 0.4762(6) 0.4012(5) 0.7339(4) 0.0732(17) Uani 1 d . . .
N2 N 0.7378(6) -0.0132(5) 0.5542(4) 0.0473(14) Uani 1 d . . .
N1 N 0.4911(6) -0.0256(5) 0.6387(4) 0.0457(14) Uani 1 d . . .
O1 O 0.9275(7) 0.4071(6) 0.6865(6) 0.101(2) Uani 1 d . . .
O6 O 0.7431(8) 0.5575(5) 0.7753(4) 0.097(2) Uani 1 d . . .
O8 O 0.8842(8) 0.3634(6) 0.8456(5) 0.111(3) Uani 1 d . . .
C32 C 0.8762(7) 0.0258(6) 0.9145(4) 0.0459(17) Uani 1 d . . .
C5 C 0.4373(8) 0.2100(6) 0.7101(4) 0.0514(19) Uani 1 d . . .
C14 C 0.8675(7) 0.2233(7) 0.5990(6) 0.057(2) Uani 1 d . . .
C31 C 0.9417(7) 0.0298(7) 0.8459(5) 0.0534(19) Uani 1 d . . .
H31 H 1.0300 0.0228 0.8483 0.064 Uiso 1 calc . . R
C4 C 0.3527(7) 0.1139(7) 0.7013(5) 0.0524(18) Uani 1 d . . .
C3 C 0.3841(7) 0.0027(7) 0.6656(5) 0.0530(18) Uani 1 d . . .
H3 H 0.3191 -0.0554 0.6616 0.064 Uiso 1 calc . . R
C33 C 0.7463(8) 0.0362(8) 0.9058(5) 0.065(2) Uani 1 d . . .
H33 H 0.6979 0.0332 0.9503 0.078 Uiso 1 calc . . R
C2 C 0.4948(7) -0.1454(6) 0.6001(5) 0.0557(19) Uani 1 d . . .
H2A H 0.4069 -0.1850 0.5884 0.067 Uiso 1 calc . . R
H2B H 0.5453 -0.1729 0.6407 0.067 Uiso 1 calc . . R
C30 C 0.8748(7) 0.0443(6) 0.7734(5) 0.0511(18) Uani 1 d . . .
H30 H 0.9199 0.0462 0.7272 0.061 Uiso 1 calc . . R
O7 O 0.6294(9) 0.3726(7) 0.8682(4) 0.118(3) Uani 1 d . . .
C35 C 0.9404(7) 0.0100(6) 0.9929(4) 0.0559(19) Uani 1 d . . .
H35 H 0.8906 0.0148 1.0379 0.067 Uiso 1 calc . . R
C1 C 0.5544(8) -0.1679(6) 0.5170(5) 0.061(2) Uani 1 d . . .
H1A H 0.5354 -0.2470 0.4864 0.074 Uiso 1 calc . . R
H1B H 0.5124 -0.1289 0.4810 0.074 Uiso 1 calc . . R
C34 C 0.6884(8) 0.0509(7) 0.8326(5) 0.060(2) Uani 1 d . . .
H34 H 0.6001 0.0580 0.8285 0.072 Uiso 1 calc . . R
C11 C 0.6976(8) -0.1345(7) 0.5271(5) 0.060(2) Uani 1 d . . .
H11A H 0.7392 -0.1645 0.5696 0.072 Uiso 1 calc . . R
H11B H 0.7288 -0.1676 0.4724 0.072 Uiso 1 calc . . R
C6 C 0.3885(9) 0.3126(7) 0.7323(5) 0.063(2) Uani 1 d . . .
C12 C 0.8184(7) 0.0238(7) 0.5108(5) 0.057(2) Uani 1 d . . .
H12 H 0.8414 -0.0292 0.4638 0.069 Uiso 1 calc . . R
C13 C 0.8781(7) 0.1373(8) 0.5257(6) 0.064(2) Uani 1 d . . .
C22 C 0.7175(9) 0.5920(7) 0.6417(7) 0.077(3) Uani 1 d . . .
H22 H 0.7237 0.6481 0.6154 0.093 Uiso 1 calc . . R
C23 C 0.6838(8) 0.4846(7) 0.5880(6) 0.065(2) Uani 1 d . . .
F2 F 0.3897(9) 0.8328(12) 0.7712(7) 0.204(5) Uani 1 d . . .
C7 C 0.2619(11) 0.3167(9) 0.7511(6) 0.086(3) Uani 1 d . . .
H7 H 0.2317 0.3854 0.7683 0.104 Uiso 1 calc . . R
C15 C 0.9387(8) 0.3295(9) 0.6102(8) 0.079(3) Uani 1 d . . .
C9 C 0.2256(9) 0.1240(9) 0.7211(7) 0.081(3) Uani 1 d . . .
H9 H 0.1705 0.0597 0.7174 0.098 Uiso 1 calc . . R
C24 C 0.6688(10) 0.4632(9) 0.4915(6) 0.085(3) Uani 1 d . . .
H24A H 0.7374 0.4237 0.4680 0.127 Uiso 1 calc . . GR
H24B H 0.6732 0.5330 0.4790 0.127 Uiso 1 calc . . GR
H24C H 0.5860 0.4193 0.4659 0.127 Uiso 1 calc . . GR
C16 C 1.0068(10) 0.3487(12) 0.5479(12) 0.114(5) Uani 1 d . . .
H16 H 1.0497 0.4196 0.5553 0.137 Uiso 1 calc . . R
C18 C 0.9493(9) 0.1573(11) 0.4606(8) 0.096(4) Uani 1 d . . .
H18 H 0.9537 0.1005 0.4101 0.116 Uiso 1 calc . . R
C8 C 0.1800(12) 0.2221(11) 0.7450(8) 0.103(4) Uani 1 d . . .
H8 H 0.0949 0.2259 0.7572 0.123 Uiso 1 calc . . R
C21 C 0.7429(10) 0.6247(6) 0.7305(8) 0.092(3) Uani 1 d . . .
C27 C 0.792(2) 0.3459(12) 0.9664(8) 0.141(7) Uani 1 d . . .
H27 H 0.8086 0.3359 1.0205 0.169 Uiso 1 calc . . R
F6 F 0.1293(12) 0.7809(10) 0.8351(10) 0.231(6) Uani 1 d . . .
C28 C 0.8921(18) 0.3515(9) 0.9221(8) 0.120(6) Uani 1 d . . .
C17 C 1.0124(11) 0.2644(15) 0.4747(12) 0.132(6) Uani 1 d . . .
H17 H 1.0598 0.2788 0.4328 0.158 Uiso 1 calc . . R
C10 C 0.4302(13) 0.5080(9) 0.7493(9) 0.126(5) Uani 1 d . . .
H10A H 0.4051 0.5309 0.8063 0.189 Uiso 1 calc . . GR
H10B H 0.3564 0.5021 0.7072 0.189 Uiso 1 calc . . GR
H10C H 0.4984 0.5620 0.7445 0.189 Uiso 1 calc . . GR
C26 C 0.668(2) 0.3535(12) 0.9388(8) 0.147(7) Uani 1 d . . .
F5 F 0.2250(19) 0.9080(13) 0.7983(15) 0.337(12) Uani 1 d . . .
F3 F 0.2831(16) 0.6962(9) 0.8072(9) 0.265(8) Uani 1 d . . .
F4 F 0.3110(17) 0.8551(13) 0.8946(6) 0.289(9) Uani 1 d . . .
C20 C 0.7726(15) 0.7435(9) 0.7829(10) 0.150(6) Uani 1 d . . .
H20A H 0.7475 0.7524 0.8395 0.226 Uiso 1 calc . . GR
H20B H 0.7252 0.7876 0.7551 0.226 Uiso 1 calc . . GR
H20C H 0.8644 0.7674 0.7882 0.226 Uiso 1 calc . . GR
C19 C 1.0169(11) 0.5099(9) 0.7148(12) 0.157(7) Uani 1 d . . .
H19A H 0.9917 0.5581 0.6821 0.235 Uiso 1 calc . . GR
H19B H 1.1035 0.4938 0.7059 0.235 Uiso 1 calc . . GR
H19C H 1.0148 0.5459 0.7752 0.235 Uiso 1 calc . . GR
F1 F 0.2137(16) 0.761(2) 0.7123(7) 0.342(12) Uani 1 d . . .
C29 C 1.0264(17) 0.3459(11) 0.9617(10) 0.183(9) Uani 1 d . . .
H29A H 1.0458 0.2708 0.9416 0.274 Uiso 1 calc . . GR
H29B H 1.0307 0.3687 1.0236 0.274 Uiso 1 calc . . GR
H29C H 1.0886 0.3947 0.9453 0.274 Uiso 1 calc . . GR
C25 C 0.556(2) 0.3403(18) 0.9905(11) 0.237(12) Uani 1 d . . .
H25A H 0.5483 0.4114 1.0304 0.355 Uiso 1 calc . . GR
H25B H 0.5734 0.2889 1.0220 0.355 Uiso 1 calc . . GR
H25C H 0.4764 0.3124 0.9517 0.355 Uiso 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 Zn1 3.4888(11) . ?
Dy1 O3 2.338(5) . ?
Dy1 O2 2.353(5) . ?
Dy1 O5 2.337(5) . ?
Dy1 O4 2.565(6) . ?
Dy1 O1 2.548(8) . ?
Dy1 O6 2.253(6) . ?
Dy1 O8 2.286(6) . ?
Dy1 O7 2.247(8) . ?
Zn1 O3 2.016(4) . ?
Zn1 O2 2.076(5) . ?
Zn1 N3 2.058(5) . ?
Zn1 N2 2.043(6) . ?
Zn1 N1 2.053(6) . ?
P1 F2 1.504(9) . ?
P1 F6 1.572(10) . ?
P1 F5 1.434(10) . ?
P1 F3 1.422(9) . ?
P1 F4 1.450(10) . ?
P1 F1 1.446(11) . ?
O3 C5 1.328(9) . ?
O2 C14 1.310(9) . ?
N3 C30 1.316(9) . ?
N3 C34 1.318(9) . ?
O5 C23 1.260(9) . ?
O4 C6 1.364(10) . ?
O4 C10 1.441(10) . ?
N2 C11 1.471(10) . ?
N2 C12 1.285(9) . ?
N1 C3 1.283(9) . ?
N1 C2 1.468(9) . ?
O1 C15 1.365(13) . ?
O1 C19 1.446(12) . ?
O6 C21 1.272(11) . ?
O8 C28 1.295(15) . ?
C32 C31 1.375(10) . ?
C32 C33 1.370(10) . ?
C32 C35 1.459(9) . ?
C5 C4 1.389(11) . ?
C5 C6 1.405(10) . ?
C14 C13 1.384(12) . ?
C14 C15 1.420(12) . ?
C31 H31 0.9300 . ?
C31 C30 1.380(9) . ?
C4 C3 1.442(11) . ?
C4 C9 1.402(11) . ?
C3 H3 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.356(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.508(11) . ?
C30 H30 0.9300 . ?
O7 C26 1.278(14) . ?
C35 C35 1.303(14) 2_757 ?
C35 H35 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C11 1.487(11) . ?
C34 H34 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C6 C7 1.384(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.447(12) . ?
C13 C18 1.418(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(12) . ?
C22 C21 1.374(14) . ?
C23 C24 1.505(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(15) . ?
C15 C16 1.356(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.338(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.36(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.388(18) . ?
C8 H8 0.9300 . ?
C21 C20 1.480(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.33(2) . ?
C27 C26 1.35(2) . ?
C28 C29 1.50(2) . ?
C17 H17 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C26 C25 1.52(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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 Zn1 33.69(11) . . ?
O3 Dy1 O2 66.54(17) . . ?
O3 Dy1 O4 63.03(17) . . ?
O3 Dy1 O1 127.0(2) . . ?
O2 Dy1 Zn1 35.30(12) . . ?
O2 Dy1 O4 123.74(18) . . ?
O2 Dy1 O1 62.9(2) . . ?
O5 Dy1 Zn1 92.69(13) . . ?
O5 Dy1 O3 87.11(17) . . ?
O5 Dy1 O2 81.12(18) . . ?
O5 Dy1 O4 73.23(19) . . ?
O5 Dy1 O1 71.0(2) . . ?
O4 Dy1 Zn1 96.43(13) . . ?
O1 Dy1 Zn1 98.15(18) . . ?
O1 Dy1 O4 141.8(2) . . ?
O6 Dy1 Zn1 167.74(17) . . ?
O6 Dy1 O3 143.2(2) . . ?
O6 Dy1 O2 138.6(2) . . ?
O6 Dy1 O5 75.1(2) . . ?
O6 Dy1 O4 80.9(2) . . ?
O6 Dy1 O1 77.5(3) . . ?
O6 Dy1 O8 97.0(2) . . ?
O8 Dy1 Zn1 92.51(17) . . ?
O8 Dy1 O3 115.5(2) . . ?
O8 Dy1 O2 82.6(2) . . ?
O8 Dy1 O5 143.6(3) . . ?
O8 Dy1 O4 141.6(3) . . ?
O8 Dy1 O1 72.6(3) . . ?
O7 Dy1 Zn1 95.0(2) . . ?
O7 Dy1 O3 78.9(2) . . ?
O7 Dy1 O2 123.8(2) . . ?
O7 Dy1 O5 141.3(3) . . ?
O7 Dy1 O4 68.3(2) . . ?
O7 Dy1 O1 144.3(3) . . ?
O7 Dy1 O6 95.1(3) . . ?
O7 Dy1 O8 73.8(3) . . ?
O3 Zn1 Dy1 40.04(14) . . ?
O3 Zn1 O2 77.9(2) . . ?
O3 Zn1 N3 107.3(2) . . ?
O3 Zn1 N2 143.8(2) . . ?
O3 Zn1 N1 89.4(2) . . ?
O2 Zn1 Dy1 40.93(15) . . ?
N3 Zn1 Dy1 93.01(15) . . ?
N3 Zn1 O2 95.7(2) . . ?
N2 Zn1 Dy1 127.30(17) . . ?
N2 Zn1 O2 88.0(2) . . ?
N2 Zn1 N3 107.2(2) . . ?
N2 Zn1 N1 95.9(2) . . ?
N1 Zn1 Dy1 129.01(17) . . ?
N1 Zn1 O2 162.9(2) . . ?
N1 Zn1 N3 99.0(2) . . ?
F2 P1 F6 176.4(7) . . ?
F5 P1 F2 89.5(7) . . ?
F5 P1 F6 87.0(7) . . ?
F5 P1 F4 90.2(12) . . ?
F5 P1 F1 85.9(12) . . ?
F3 P1 F2 98.1(8) . . ?
F3 P1 F6 85.3(7) . . ?
F3 P1 F5 171.7(11) . . ?
F3 P1 F4 92.2(10) . . ?
F3 P1 F1 91.6(11) . . ?
F4 P1 F2 96.1(8) . . ?
F4 P1 F6 84.7(8) . . ?
F1 P1 F2 84.2(7) . . ?
F1 P1 F6 94.7(9) . . ?
F1 P1 F4 176.1(13) . . ?
Zn1 O3 Dy1 106.3(2) . . ?
C5 O3 Dy1 123.7(4) . . ?
C5 O3 Zn1 128.5(4) . . ?
Zn1 O2 Dy1 103.8(2) . . ?
C14 O2 Dy1 121.6(5) . . ?
C14 O2 Zn1 127.8(5) . . ?
C30 N3 Zn1 120.1(5) . . ?
C30 N3 C34 117.2(6) . . ?
C34 N3 Zn1 122.7(4) . . ?
C23 O5 Dy1 132.2(5) . . ?
C6 O4 Dy1 115.7(4) . . ?
C6 O4 C10 117.2(8) . . ?
C10 O4 Dy1 125.3(7) . . ?
C11 N2 Zn1 117.2(5) . . ?
C12 N2 Zn1 125.8(5) . . ?
C12 N2 C11 117.0(6) . . ?
C3 N1 Zn1 125.0(5) . . ?
C3 N1 C2 116.7(6) . . ?
C2 N1 Zn1 118.0(5) . . ?
C15 O1 Dy1 113.9(5) . . ?
C15 O1 C19 118.8(11) . . ?
C19 O1 Dy1 125.9(9) . . ?
C21 O6 Dy1 135.9(6) . . ?
C28 O8 Dy1 134.4(10) . . ?
C31 C32 C35 122.2(6) . . ?
C33 C32 C31 116.9(6) . . ?
C33 C32 C35 120.9(7) . . ?
O3 C5 C4 124.4(6) . . ?
O3 C5 C6 117.3(8) . . ?
C4 C5 C6 118.3(8) . . ?
O2 C14 C13 125.1(7) . . ?
O2 C14 C15 117.0(9) . . ?
C13 C14 C15 118.0(9) . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C30 119.2(7) . . ?
C30 C31 H31 120.4 . . ?
C5 C4 C3 123.7(7) . . ?
C5 C4 C9 118.8(7) . . ?
C9 C4 C3 117.2(8) . . ?
N1 C3 C4 127.7(7) . . ?
N1 C3 H3 116.2 . . ?
C4 C3 H3 116.2 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 H33 119.9 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C1 111.0(6) . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
N3 C30 C31 123.1(7) . . ?
N3 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C26 O7 Dy1 135.2(12) . . ?
C32 C35 H35 116.3 . . ?
C35 C35 C32 127.5(9) 2_757 . ?
C35 C35 H35 116.3 2_757 . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C11 C1 C2 115.5(6) . . ?
C11 C1 H1A 108.4 . . ?
C11 C1 H1B 108.4 . . ?
N3 C34 C33 123.5(7) . . ?
N3 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
N2 C11 C1 114.1(6) . . ?
N2 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C1 C11 H11A 108.7 . . ?
C1 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O4 C6 C5 114.0(8) . . ?
O4 C6 C7 126.2(8) . . ?
C7 C6 C5 119.8(9) . . ?
N2 C12 H12 115.8 . . ?
N2 C12 C13 128.5(8) . . ?
C13 C12 H12 115.8 . . ?
C14 C13 C12 122.8(7) . . ?
C14 C13 C18 120.7(9) . . ?
C18 C13 C12 116.5(10) . . ?
C23 C22 H22 116.8 . . ?
C23 C22 C21 126.4(8) . . ?
C21 C22 H22 116.8 . . ?
O5 C23 C22 125.2(8) . . ?
O5 C23 C24 115.6(8) . . ?
C22 C23 C24 119.2(8) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.7(9) . . ?
C8 C7 H7 119.2 . . ?
O1 C15 C14 113.5(9) . . ?
C16 C15 O1 125.3(11) . . ?
C16 C15 C14 121.2(12) . . ?
C4 C9 H9 118.5 . . ?
C8 C9 C4 122.9(11) . . ?
C8 C9 H9 118.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(12) . . ?
C17 C16 H16 119.9 . . ?
C13 C18 H18 121.1 . . ?
C17 C18 C13 117.9(12) . . ?
C17 C18 H18 121.1 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.3(10) . . ?
C9 C8 H8 120.8 . . ?
O6 C21 C22 124.1(8) . . ?
O6 C21 C20 113.8(11) . . ?
C22 C21 C20 122.1(10) . . ?
C28 C27 H27 117.5 . . ?
C28 C27 C26 125.1(14) . . ?
C26 C27 H27 117.5 . . ?
O8 C28 C27 124.8(14) . . ?
O8 C28 C29 115.4(18) . . ?
C27 C28 C29 119.7(14) . . ?
C16 C17 C18 122.0(12) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
O4 C10 H10A 109.5 . . ?
O4 C10 H10B 109.5 . . ?
O4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C26 C27 125.3(18) . . ?
O7 C26 C25 112.2(17) . . ?
C27 C26 C25 122.5(14) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
