# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
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data_1_150k
_database_code_depnum_ccdc_archive 'CCDC 1985213'
loop_
_audit_author_name
_audit_author_address
'Bo-Kai Ling'
;Xian Jiaotong University 
China
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 Dy F O8, 4(C H6 N3), 2(C5 H9 O2)'
_chemical_formula_sum            'C34 H78 Dy F N12 O12'
_chemical_formula_weight         1028.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.676(9)
_cell_length_b                   13.168(7)
_cell_length_c                   22.406(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.934(8)
_cell_angle_gamma                90
_cell_volume                     5214(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12669
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.521
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48036
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9770
_reflns_number_total             12669
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         12669
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+11.6414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-O9A
 2 with sigma of 0.02
 O9A-C27
 2.5 with sigma of 0.02
 O10A-C29
 1.25 with sigma of 0.02
 O9A-C29
 1.25 with sigma of 0.02
 O9A-O10A
 2 with sigma of 0.02
 O10A-C27
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C13, C12, C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10A, O9A, C29, C27, C30, C28, C26, O9, O10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9A, C29, O10A, C27, C30, C28, C26, O9, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C13, C12, C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O9A \\sim C29 \\sim O10A \\sim C30 \\sim C27 \\sim C28 \\sim C26 \\sim O10
\\sim O9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C12 \\sim C14 \\sim C13 \\sim C15 \\sim C11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C20(0.75) H20A(0.75) H20B(0.75) H20C(0.75) C18(0.75) H18A(0.75)
 H18B(0.75) H18C(0.75) C19(0.75) H19A(0.75) H19B(0.75) H19C(0.75) O10(0.75)
 H26A(0.25) H26B(0.25) H26C(0.25) O9(0.75) H29A(0.75) H29B(0.75) H29C(0.75)
 C19A(0.25) H19D(0.25) H19E(0.25) H19F(0.25) C20A(0.25) H20D(0.25) H20E(0.25)
 H20F(0.25) C18A(0.25) H18D(0.25) H18E(0.25) H18F(0.25) O10A(0.25) O9A(0.25)
6.a X=CH2 refined with riding coordinates:
 N11(H11A,H11B), N12(H12A,H12B), N10(H10D,H10E), N7(H7A,H7B), N9(H9D,H9E),
 N8(H8D,H8E), N3(H3D,H3E), N1(H1A,H1B), N2(H2A,H2B), N6(H6A,H6B), N5(H5D,H5E),
 N4(H4D,H4E)
6.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C),
 C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C4(H4A,H4B,H4C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C),
 C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.6181(2) 0.2367(3) 0.61515(19) 0.0380(9) Uani 1 1 d . . . . .
C11 C 0.7901(2) 0.3883(3) 0.5959(2) 0.0393(8) Uani 1 1 d . U . . .
C1 C 0.6580(2) 0.6152(3) 0.5946(2) 0.0410(10) Uani 1 1 d . . . . .
C16 C 0.6635(2) 0.4104(3) 0.7838(2) 0.0404(10) Uani 1 1 d . . . . .
C17 C 0.6693(3) 0.4074(4) 0.8520(2) 0.0522(12) Uani 1 1 d . . . . .
O5 O 0.62472(19) 0.3453(2) 0.75602(14) 0.0472(7) Uani 1 1 d . . . . .
C14 C 0.9017(5) 0.2767(7) 0.5933(4) 0.130(3) Uani 1 1 d . U . . .
H14A H 0.9169 0.2971 0.6338 0.195 Uiso 1 1 calc GR . . . .
H14B H 0.9467 0.2586 0.5707 0.195 Uiso 1 1 calc GR . . . .
H14C H 0.8678 0.2180 0.5952 0.195 Uiso 1 1 calc GR . . . .
Dy1 Dy 0.65369(2) 0.43008(2) 0.65626(2) 0.03026(7) Uani 1 1 d . . . . .
C20 C 0.6210(9) 0.4893(14) 0.8758(5) 0.138(7) Uani 0.75 1 d . . P A 1
H20A H 0.6334 0.5536 0.8563 0.207 Uiso 0.75 1 calc GR . P A 1
H20B H 0.6298 0.4955 0.9190 0.207 Uiso 0.75 1 calc GR . P A 1
H20C H 0.5676 0.4728 0.8680 0.207 Uiso 0.75 1 calc GR . P A 1
C18 C 0.7542(7) 0.4297(9) 0.8720(5) 0.090(3) Uani 0.75 1 d . . P A 1
H18A H 0.7877 0.3798 0.8537 0.135 Uiso 0.75 1 calc GR . P A 1
H18B H 0.7588 0.4251 0.9155 0.135 Uiso 0.75 1 calc GR . P A 1
H18C H 0.7684 0.4981 0.8591 0.135 Uiso 0.75 1 calc GR . P A 1
C19 C 0.6520(8) 0.3023(8) 0.8762(4) 0.104(4) Uani 0.75 1 d . . P A 1
H19A H 0.5998 0.2839 0.8655 0.156 Uiso 0.75 1 calc GR . P A 1
H19B H 0.6583 0.3025 0.9197 0.156 Uiso 0.75 1 calc GR . P A 1
H19C H 0.6868 0.2528 0.8589 0.156 Uiso 0.75 1 calc GR . P A 1
C15 C 0.9142(5) 0.4525(7) 0.5682(5) 0.136(3) Uani 1 1 d . U . . .
H15A H 0.8877 0.5131 0.5534 0.203 Uiso 1 1 calc GR . . . .
H15B H 0.9592 0.4405 0.5443 0.203 Uiso 1 1 calc GR . . . .
H15C H 0.9294 0.4627 0.6101 0.203 Uiso 1 1 calc GR . . . .
C8 C 0.5331(4) 0.1312(5) 0.5510(3) 0.088(2) Uani 1 1 d . . . . .
H8A H 0.4896 0.1554 0.5734 0.132 Uiso 1 1 calc GR . . . .
H8B H 0.5232 0.0622 0.5365 0.132 Uiso 1 1 calc GR . . . .
H8C H 0.5416 0.1764 0.5169 0.132 Uiso 1 1 calc GR . . . .
C3 C 0.5962(4) 0.7809(5) 0.5809(3) 0.089(2) Uani 1 1 d . . . . .
H3A H 0.5497 0.7404 0.5789 0.133 Uiso 1 1 calc GR . . . .
H3B H 0.5909 0.8399 0.5545 0.133 Uiso 1 1 calc GR . . . .
H3C H 0.6052 0.8040 0.6219 0.133 Uiso 1 1 calc GR . . . .
C5 C 0.7363(5) 0.7642(7) 0.5715(6) 0.168(5) Uani 1 1 d . U . . .
H5A H 0.7405 0.7845 0.6135 0.252 Uiso 1 1 calc GR . . . .
H5B H 0.7402 0.8244 0.5460 0.252 Uiso 1 1 calc GR . . . .
H5C H 0.7771 0.7167 0.5622 0.252 Uiso 1 1 calc GR . . . .
C13 C 0.8476(4) 0.3405(9) 0.4993(3) 0.125(3) Uani 1 1 d . U . . .
H13A H 0.8137 0.2819 0.4953 0.187 Uiso 1 1 calc GR . . . .
H13B H 0.8955 0.3257 0.4797 0.187 Uiso 1 1 calc GR . . . .
H13C H 0.8238 0.3999 0.4804 0.187 Uiso 1 1 calc GR . . . .
C9 C 0.6721(4) 0.0974(5) 0.5559(3) 0.084(2) Uani 1 1 d . . . . .
H9A H 0.6812 0.1457 0.5235 0.126 Uiso 1 1 calc GR . . . .
H9B H 0.6636 0.0296 0.5391 0.126 Uiso 1 1 calc GR . . . .
H9C H 0.7163 0.0959 0.5829 0.126 Uiso 1 1 calc GR . . . .
F1 F 0.55054(13) 0.50046(18) 0.69036(11) 0.0418(6) Uani 1 1 d . . . . .
O2 O 0.72912(16) 0.4022(2) 0.56732(13) 0.0425(7) Uani 1 1 d . . . . .
O4 O 0.57840(17) 0.3123(2) 0.59891(14) 0.0429(7) Uani 1 1 d . . . . .
O3 O 0.67303(19) 0.2480(2) 0.65119(14) 0.0457(7) Uani 1 1 d . . . . .
O1 O 0.79130(16) 0.3972(2) 0.65231(13) 0.0411(7) Uani 1 1 d . . . . .
O6 O 0.69705(17) 0.4796(3) 0.75532(13) 0.0449(7) Uani 1 1 d . . . . .
O7 O 0.70246(17) 0.5959(2) 0.63790(15) 0.0440(7) Uani 1 1 d . . . . .
O8 O 0.60763(17) 0.5525(2) 0.57889(14) 0.0419(7) Uani 1 1 d . . . . .
C2 C 0.6637(3) 0.7152(4) 0.5607(3) 0.0583(13) Uani 1 1 d . . . . .
C7 C 0.6018(3) 0.1308(3) 0.5907(2) 0.0510(12) Uani 1 1 d . . . . .
C12 C 0.8622(3) 0.3618(5) 0.5634(2) 0.0581(11) Uani 1 1 d . U . . .
C10 C 0.5910(4) 0.0598(4) 0.6437(3) 0.0729(18) Uani 1 1 d . . . . .
H10A H 0.6379 0.0566 0.6675 0.109 Uiso 1 1 calc GR . . . .
H10B H 0.5781 -0.0083 0.6291 0.109 Uiso 1 1 calc GR . . . .
H10C H 0.5500 0.0854 0.6684 0.109 Uiso 1 1 calc GR . . . .
C4 C 0.6462(5) 0.6991(5) 0.4924(3) 0.091(2) Uani 1 1 d . . . . .
H4A H 0.6850 0.6551 0.4753 0.137 Uiso 1 1 calc GR . . . .
H4B H 0.6464 0.7650 0.4720 0.137 Uiso 1 1 calc GR . . . .
H4C H 0.5964 0.6673 0.4873 0.137 Uiso 1 1 calc GR . . . .
N11 N 0.7601(3) 0.1504(3) 0.7509(2) 0.0611(11) Uani 1 1 d . . . . .
H11A H 0.7379 0.1742 0.7183 0.073 Uiso 1 1 calc R . . . .
H11B H 0.7410 0.0975 0.7693 0.073 Uiso 1 1 calc R . . . .
C31 C 0.8223(3) 0.1944(4) 0.7722(2) 0.0481(11) Uani 1 1 d . . . . .
N12 N 0.8548(2) 0.1567(3) 0.8213(2) 0.0556(10) Uani 1 1 d . . . . .
H12A H 0.8963 0.1848 0.8360 0.067 Uiso 1 1 calc R . . . .
H12B H 0.8349 0.1037 0.8390 0.067 Uiso 1 1 calc R . . . .
N10 N 0.8518(3) 0.2733(3) 0.74567(19) 0.0581(11) Uani 1 1 d . . . . .
H10D H 0.8303 0.2981 0.7131 0.070 Uiso 1 1 calc R . . . .
H10E H 0.8932 0.3016 0.7604 0.070 Uiso 1 1 calc R . . . .
C32 C 0.8928(3) 0.5870(4) 0.7233(2) 0.0478(11) Uani 1 1 d . . . . .
N7 N 0.8594(2) 0.6434(3) 0.6820(2) 0.0605(12) Uani 1 1 d . . . . .
H7A H 0.8101 0.6397 0.6764 0.073 Uiso 1 1 calc R . . . .
H7B H 0.8865 0.6847 0.6601 0.073 Uiso 1 1 calc R . . . .
N9 N 0.8554(2) 0.5245(3) 0.7571(2) 0.0532(10) Uani 1 1 d . . . . .
H9D H 0.8060 0.5188 0.7527 0.064 Uiso 1 1 calc R . . . .
H9E H 0.8795 0.4880 0.7842 0.064 Uiso 1 1 calc R . . . .
N8 N 0.9669(3) 0.5952(4) 0.7318(2) 0.0708(14) Uani 1 1 d . . . . .
H8D H 0.9898 0.5589 0.7597 0.085 Uiso 1 1 calc R . . . .
H8E H 0.9933 0.6369 0.7096 0.085 Uiso 1 1 calc R . . . .
O10 O 0.9996(2) 0.2532(3) 0.85133(19) 0.0493(9) Uani 0.75 1 d . U P B 1
C26 C 0.9971(3) 0.3467(4) 0.8467(2) 0.0530(10) Uani 1 1 d . U . . .
H26A H 0.9673 0.3903 0.8197 0.080 Uiso 0.25 1 calc GR . P B 2
H26B H 0.9634 0.2986 0.8665 0.080 Uiso 0.25 1 calc GR . P B 2
H26C H 1.0346 0.3092 0.8237 0.080 Uiso 0.25 1 calc GR . P B 2
O9 O 0.9658(3) 0.3921(4) 0.8032(2) 0.0513(10) Uani 0.75 1 d . U P B 1
C28 C 1.1097(5) 0.4568(7) 0.8667(4) 0.107(2) Uani 1 1 d . U . . .
H28A H 1.1432 0.4011 0.8551 0.161 Uiso 1 1 calc GR . . . .
H28B H 1.1360 0.5002 0.8960 0.161 Uiso 1 1 calc GR . . . .
H28C H 1.0960 0.4971 0.8314 0.161 Uiso 1 1 calc GR . . . .
C29 C 0.9916(5) 0.5023(6) 0.9097(4) 0.113(2) Uani 1 1 d D U . . .
H29A H 0.9650 0.5269 0.8738 0.169 Uiso 0.75 1 calc GR . P C 1
H29B H 1.0244 0.5562 0.9257 0.169 Uiso 0.75 1 calc GR . P C 1
H29C H 0.9547 0.4829 0.9398 0.169 Uiso 0.75 1 calc GR . P C 1
C30 C 1.0618(5) 0.3489(6) 0.9481(3) 0.099(2) Uani 1 1 d . U . . .
H30A H 1.0168 0.3194 0.9662 0.149 Uiso 1 1 calc GR . . . .
H30B H 1.0884 0.3916 0.9774 0.149 Uiso 1 1 calc GR . . . .
H30C H 1.0955 0.2943 0.9351 0.149 Uiso 1 1 calc GR . . . .
C27 C 1.0382(4) 0.4132(5) 0.8944(3) 0.0747(12) Uani 1 1 d D U . . .
N3 N 0.6236(3) 0.7010(4) 0.7567(2) 0.0750(15) Uani 1 1 d . . . . .
H3D H 0.6627 0.7355 0.7707 0.090 Uiso 1 1 calc R . . . .
H3E H 0.6291 0.6371 0.7461 0.090 Uiso 1 1 calc R . . . .
N1 N 0.4990(3) 0.6946(3) 0.7296(2) 0.0620(12) Uani 1 1 d . . . . .
H1A H 0.4548 0.7248 0.7255 0.074 Uiso 1 1 calc R . . . .
H1B H 0.5042 0.6307 0.7190 0.074 Uiso 1 1 calc R . . . .
C33 C 0.5571(3) 0.7449(4) 0.7516(2) 0.0489(11) Uani 1 1 d . . . . .
N2 N 0.5502(2) 0.8402(3) 0.7676(2) 0.0624(13) Uani 1 1 d . . . . .
H2A H 0.5063 0.8710 0.7636 0.075 Uiso 1 1 calc R . . . .
H2B H 0.5895 0.8733 0.7823 0.075 Uiso 1 1 calc R . . . .
C34 C 0.4013(2) 0.5628(3) 0.5660(2) 0.0380(9) Uani 1 1 d . . . . .
N6 N 0.4548(2) 0.5936(3) 0.52988(18) 0.0468(9) Uani 1 1 d . . . . .
H6A H 0.4426 0.6192 0.4947 0.056 Uiso 1 1 calc R . . . .
H6B H 0.5026 0.5885 0.5409 0.056 Uiso 1 1 calc R . . . .
N5 N 0.3296(2) 0.5699(3) 0.54992(18) 0.0469(9) Uani 1 1 d . . . . .
H5D H 0.3170 0.5955 0.5148 0.056 Uiso 1 1 calc R . . . .
H5E H 0.2942 0.5492 0.5743 0.056 Uiso 1 1 calc R . . . .
N4 N 0.4192(2) 0.5268(3) 0.61950(18) 0.0526(10) Uani 1 1 d . . . . .
H4D H 0.3833 0.5080 0.6439 0.063 Uiso 1 1 calc R . . . .
H4E H 0.4670 0.5217 0.6307 0.063 Uiso 1 1 calc R . . . .
O12 O 0.7535(2) 1.0013(3) 0.84974(17) 0.0627(10) Uani 1 1 d . . . . .
C24 C 0.8758(5) 0.8613(7) 0.7968(4) 0.122(3) Uani 1 1 d . . . . .
H24A H 0.8964 0.9304 0.7985 0.183 Uiso 1 1 calc GR . . . .
H24B H 0.8478 0.8519 0.7591 0.183 Uiso 1 1 calc GR . . . .
H24C H 0.9173 0.8122 0.7993 0.183 Uiso 1 1 calc GR . . . .
C25 C 0.8622(5) 0.8821(7) 0.9050(4) 0.116(3) Uani 1 1 d . . . . .
H25A H 0.9054 0.8380 0.9147 0.175 Uiso 1 1 calc GR . . . .
H25B H 0.8261 0.8801 0.9377 0.175 Uiso 1 1 calc GR . . . .
H25C H 0.8800 0.9519 0.8995 0.175 Uiso 1 1 calc GR . . . .
O11 O 0.6968(3) 0.8689(4) 0.8144(3) 0.127(2) Uani 1 1 d . . . . .
C22 C 0.8237(3) 0.8453(4) 0.8478(3) 0.0641(15) Uani 1 1 d . . . . .
C21 C 0.7529(3) 0.9102(4) 0.8361(3) 0.0583(13) Uani 1 1 d . . . . .
C23 C 0.8041(4) 0.7345(5) 0.8546(4) 0.103(3) Uani 1 1 d . . . . .
H23A H 0.7856 0.7077 0.8163 0.154 Uiso 1 1 calc GR . . . .
H23B H 0.7648 0.7270 0.8846 0.154 Uiso 1 1 calc GR . . . .
H23C H 0.8493 0.6967 0.8674 0.154 Uiso 1 1 calc GR . . . .
C19A C 0.5929(12) 0.364(2) 0.8762(9) 0.059(6) Uani 0.25 1 d . . P A 2
H19D H 0.5503 0.3951 0.8546 0.089 Uiso 0.25 1 calc GR . P A 2
H19E H 0.5893 0.3789 0.9189 0.089 Uiso 0.25 1 calc GR . P A 2
H19F H 0.5916 0.2900 0.8702 0.089 Uiso 0.25 1 calc GR . P A 2
C20A C 0.681(3) 0.514(2) 0.8752(12) 0.099(14) Uani 0.25 1 d . . P A 2
H20D H 0.7278 0.5419 0.8595 0.148 Uiso 0.25 1 calc GR . P A 2
H20E H 0.6836 0.5128 0.9189 0.148 Uiso 0.25 1 calc GR . P A 2
H20F H 0.6381 0.5567 0.8622 0.148 Uiso 0.25 1 calc GR . P A 2
C18A C 0.7334(18) 0.346(3) 0.8706(11) 0.090(10) Uani 0.25 1 d . . P A 2
H18D H 0.7511 0.3057 0.8367 0.135 Uiso 0.25 1 calc GR . P A 2
H18E H 0.7180 0.2996 0.9026 0.135 Uiso 0.25 1 calc GR . P A 2
H18F H 0.7744 0.3897 0.8852 0.135 Uiso 0.25 1 calc GR . P A 2
O10A O 0.9927(16) 0.5731(17) 0.9475(14) 0.182(8) Uani 0.25 1 d D U P D 2
O9A O 0.9257(9) 0.4562(19) 0.9247(15) 0.166(7) Uani 0.25 1 d D U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6 O4 1.268(5) . ?
C6 O3 1.261(5) . ?
C6 C7 1.523(6) . ?
C11 O2 1.258(5) . ?
C11 O1 1.269(5) . ?
C11 C12 1.519(6) . ?
C1 O7 1.264(5) . ?
C1 O8 1.260(5) . ?
C1 C2 1.524(6) . ?
C16 C17 1.530(6) . ?
C16 O5 1.255(6) . ?
C16 O6 1.265(5) . ?
C17 C20 1.481(12) . ?
C17 C18 1.586(12) . ?
C17 C19 1.519(10) . ?
C17 C19A 1.573(19) . ?
C17 C20A 1.51(3) . ?
C17 C18A 1.45(3) . ?
O5 Dy1 2.557(3) . ?
C14 C12 1.475(8) . ?
Dy1 F1 2.194(2) . ?
Dy1 O2 2.443(3) . ?
Dy1 O4 2.403(3) . ?
Dy1 O3 2.424(3) . ?
Dy1 O1 2.474(3) . ?
Dy1 O6 2.426(3) . ?
Dy1 O7 2.386(3) . ?
Dy1 O8 2.494(3) . ?
C15 C12 1.510(10) . ?
C8 C7 1.494(8) . ?
C3 C2 1.546(9) . ?
C5 C2 1.453(9) . ?
C13 C12 1.482(9) . ?
C9 C7 1.542(8) . ?
C2 C4 1.571(9) . ?
C7 C10 1.526(7) . ?
N11 C31 1.325(6) . ?
C31 N12 1.328(6) . ?
C31 N10 1.310(6) . ?
C32 N7 1.318(6) . ?
C32 N9 1.304(6) . ?
C32 N8 1.326(6) . ?
O10 C26 1.236(7) . ?
C26 O9 1.263(7) . ?
C26 C27 1.553(8) . ?
C28 C27 1.530(11) . ?
C29 C27 1.477(9) . ?
C29 O10A 1.260(14) . ?
C29 O9A 1.362(16) . ?
C30 C27 1.525(9) . ?
N3 C33 1.312(6) . ?
N1 C33 1.312(6) . ?
C33 N2 1.311(6) . ?
C34 N6 1.317(6) . ?
C34 N5 1.316(6) . ?
C34 N4 1.323(6) . ?
O12 C21 1.237(6) . ?
C24 C22 1.495(10) . ?
C25 C22 1.521(10) . ?
O11 C21 1.224(7) . ?
C22 C21 1.534(8) . ?
C22 C23 1.508(9) . ?

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
O4 C6 Dy1 59.8(2) . . ?
O4 C6 C7 121.0(4) . . ?
O3 C6 Dy1 60.7(2) . . ?
O3 C6 O4 120.5(4) . . ?
O3 C6 C7 118.6(4) . . ?
C7 C6 Dy1 177.3(3) . . ?
O2 C11 Dy1 59.1(2) . . ?
O2 C11 O1 119.6(4) . . ?
O2 C11 C12 120.5(4) . . ?
O1 C11 Dy1 60.5(2) . . ?
O1 C11 C12 119.9(4) . . ?
C12 C11 Dy1 177.8(4) . . ?
O7 C1 Dy1 57.9(2) . . ?
O7 C1 C2 120.7(4) . . ?
O8 C1 Dy1 62.8(2) . . ?
O8 C1 O7 120.7(4) . . ?
O8 C1 C2 118.6(4) . . ?
C2 C1 Dy1 177.7(3) . . ?
C17 C16 Dy1 176.3(3) . . ?
O5 C16 C17 120.3(4) . . ?
O5 C16 Dy1 63.0(2) . . ?
O5 C16 O6 119.9(4) . . ?
O6 C16 C17 119.8(4) . . ?
O6 C16 Dy1 57.0(2) . . ?
C16 C17 C18 109.0(5) . . ?
C16 C17 C19A 108.1(9) . . ?
C20 C17 C16 108.2(6) . . ?
C20 C17 C18 108.1(9) . . ?
C20 C17 C19 114.4(9) . . ?
C19 C17 C16 111.7(5) . . ?
C19 C17 C18 105.2(7) . . ?
C20A C17 C16 109.1(11) . . ?
C20A C17 C19A 109.3(19) . . ?
C18A C17 C16 110.0(11) . . ?
C18A C17 C19A 111.5(18) . . ?
C18A C17 C20A 109(2) . . ?
C16 O5 Dy1 91.1(3) . . ?
C6 Dy1 C11 81.58(13) . . ?
C6 Dy1 C1 129.93(14) . . ?
C1 Dy1 C11 84.48(12) . . ?
O5 Dy1 C6 80.93(12) . . ?
O5 Dy1 C11 121.04(12) . . ?
O5 Dy1 C1 144.83(12) . . ?
F1 Dy1 C6 108.54(11) . . ?
F1 Dy1 C11 164.90(11) . . ?
F1 Dy1 C1 80.42(11) . . ?
F1 Dy1 O5 72.58(10) . . ?
F1 Dy1 O2 144.60(9) . . ?
F1 Dy1 O4 90.16(10) . . ?
F1 Dy1 O3 123.55(11) . . ?
F1 Dy1 O1 155.47(10) . . ?
F1 Dy1 O6 79.61(10) . . ?
F1 Dy1 O7 88.74(11) . . ?
F1 Dy1 O8 72.86(10) . . ?
O2 Dy1 C6 73.46(12) . . ?
O2 Dy1 C11 26.24(11) . . ?
O2 Dy1 C1 73.09(12) . . ?
O2 Dy1 O5 140.08(10) . . ?
O2 Dy1 O1 52.74(10) . . ?
O2 Dy1 O8 72.93(11) . . ?
O4 Dy1 C6 27.13(11) . . ?
O4 Dy1 C11 95.02(12) . . ?
O4 Dy1 C1 108.49(13) . . ?
O4 Dy1 O5 93.94(11) . . ?
O4 Dy1 O2 76.80(11) . . ?
O4 Dy1 O3 54.11(10) . . ?
O4 Dy1 O1 113.84(11) . . ?
O4 Dy1 O6 145.79(10) . . ?
O4 Dy1 O8 82.76(11) . . ?
O3 Dy1 C6 26.99(11) . . ?
O3 Dy1 C11 70.39(12) . . ?
O3 Dy1 C1 146.27(12) . . ?
O3 Dy1 O5 68.90(11) . . ?
O3 Dy1 O2 74.58(11) . . ?
O3 Dy1 O1 71.68(11) . . ?
O3 Dy1 O6 105.43(10) . . ?
O3 Dy1 O8 130.64(10) . . ?
O1 Dy1 C6 92.58(12) . . ?
O1 Dy1 C11 26.52(11) . . ?
O1 Dy1 C1 95.75(11) . . ?
O1 Dy1 O5 99.54(10) . . ?
O1 Dy1 O8 113.48(10) . . ?
O6 Dy1 C6 128.07(12) . . ?
O6 Dy1 C11 103.29(12) . . ?
O6 Dy1 C1 101.91(13) . . ?
O6 Dy1 O5 51.86(11) . . ?
O6 Dy1 O2 128.19(10) . . ?
O6 Dy1 O1 77.50(10) . . ?
O6 Dy1 O8 123.83(11) . . ?
O7 Dy1 C6 149.62(12) . . ?
O7 Dy1 C11 77.47(12) . . ?
O7 Dy1 C1 26.68(12) . . ?
O7 Dy1 O5 128.91(11) . . ?
O7 Dy1 O2 78.07(11) . . ?
O7 Dy1 O4 134.20(11) . . ?
O7 Dy1 O3 147.71(12) . . ?
O7 Dy1 O1 78.22(11) . . ?
O7 Dy1 O6 78.58(11) . . ?
O7 Dy1 O8 53.36(10) . . ?
O8 Dy1 C6 107.02(12) . . ?
O8 Dy1 C11 93.70(12) . . ?
O8 Dy1 C1 26.70(12) . . ?
O8 Dy1 O5 145.26(11) . . ?
C11 O2 Dy1 94.6(3) . . ?
C6 O4 Dy1 93.1(2) . . ?
C6 O3 Dy1 92.3(2) . . ?
C11 O1 Dy1 92.9(2) . . ?
C16 O6 Dy1 97.1(3) . . ?
C1 O7 Dy1 95.4(3) . . ?
C1 O8 Dy1 90.5(2) . . ?
C1 C2 C3 106.3(4) . . ?
C1 C2 C4 110.8(5) . . ?
C3 C2 C4 102.7(5) . . ?
C5 C2 C1 111.5(5) . . ?
C5 C2 C3 112.8(7) . . ?
C5 C2 C4 112.3(7) . . ?
C6 C7 C9 107.1(4) . . ?
C6 C7 C10 107.9(4) . . ?
C8 C7 C6 111.0(4) . . ?
C8 C7 C9 110.7(5) . . ?
C8 C7 C10 110.8(5) . . ?
C10 C7 C9 109.3(5) . . ?
C14 C12 C11 110.6(5) . . ?
C14 C12 C15 106.5(7) . . ?
C14 C12 C13 111.7(7) . . ?
C15 C12 C11 107.4(5) . . ?
C13 C12 C11 112.0(5) . . ?
C13 C12 C15 108.4(7) . . ?
N11 C31 N12 118.7(5) . . ?
N10 C31 N11 121.2(5) . . ?
N10 C31 N12 120.1(5) . . ?
N7 C32 N8 119.0(5) . . ?
N9 C32 N7 122.5(5) . . ?
N9 C32 N8 118.5(5) . . ?
O10 C26 O9 123.5(5) . . ?
O10 C26 C27 119.2(5) . . ?
O9 C26 C27 117.2(5) . . ?
O10A C29 C27 137.9(15) . . ?
O10A C29 O9A 99.7(14) . . ?
O9A C29 C27 100.7(10) . . ?
C28 C27 C26 108.3(5) . . ?
C29 C27 C26 110.7(5) . . ?
C29 C27 C28 105.3(7) . . ?
C29 C27 C30 113.8(6) . . ?
C30 C27 C26 110.4(6) . . ?
C30 C27 C28 108.1(6) . . ?
N1 C33 N3 120.3(5) . . ?
N2 C33 N3 119.0(5) . . ?
N2 C33 N1 120.7(5) . . ?
N6 C34 N4 120.2(4) . . ?
N5 C34 N6 120.5(4) . . ?
N5 C34 N4 119.2(4) . . ?
C24 C22 C25 109.1(7) . . ?
C24 C22 C21 107.5(6) . . ?
C24 C22 C23 111.0(6) . . ?
C25 C22 C21 108.6(5) . . ?
C23 C22 C25 108.9(7) . . ?
C23 C22 C21 111.7(5) . . ?
O12 C21 C22 119.6(5) . . ?
O11 C21 O12 122.1(6) . . ?
O11 C21 C22 118.2(6) . . ?

_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_1_400k
_database_code_depnum_ccdc_archive 'CCDC 1985215'
loop_
_audit_author_name
_audit_author_address
'Bo-Kai Ling'
;Xian Jiaotong University 
China
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 Dy F O8, 4(C H6 N3), 2(C5 H9 O2)'
_chemical_formula_sum            'C34 H78 Dy F N12 O12'
_chemical_formula_weight         1028.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.739(7)
_cell_length_b                   13.289(5)
_cell_length_c                   22.613(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.047(5)
_cell_angle_gamma                90
_cell_volume                     5330(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7288
_cell_measurement_temperature    400
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38469
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         1.777
_diffrn_ambient_temperature      400.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7288
_reflns_number_total             12132
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12132
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+1.2971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C9
 1.55 with sigma of 0.02
 O11A-C26
 1.3 with sigma of 0.02
 O10A-C26
 1.25 with sigma of 0.02
 O10A-C14
 2.5 with sigma of 0.02
 O11A-C14
 2.6 with sigma of 0.02
 C28-O11A
 4.5 with sigma of 0.02
 O10A-O11A
 2.1 with sigma of 0.02
3. Rigid bond restraints
 C26, C14, C22, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C34, C33, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10A, C26, O11A, C27, C14, C22, C10, O10, O11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C29 \\sim C33 \\sim C34 \\sim C15: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C39 \\sim C40 \\sim C38 \\sim C9: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C34 \\sim C15 \\sim C33 \\sim C29: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C26 \\sim C14 \\sim C27 \\sim C22 \\sim C10 \\sim O10 \\sim O11: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C11 \\sim C28 \\sim C36 \\sim C30 \\sim C32 \\sim C37 \\sim C35 \\sim C6:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C29 \\sim C15 \\sim C34 \\sim C41 \\sim C42 \\sim C33: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
O10A \\sim O11A \\sim C26 \\sim C14 \\sim C27 \\sim C22 \\sim C10 \\sim O10
\\sim O11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O10(0.875) O11(0.875) H10A(0.125) H10B(0.125) H10C(0.125) C17(0.6)
 H17A(0.6) H17B(0.6) H17C(0.6) C20(0.6) H20A(0.6) H20B(0.6) H20C(0.6) C25(0.6)
 H25A(0.6) H25B(0.6) H25C(0.6) H26A(0.875) H26B(0.875) H26C(0.875) C28(0.66667)
 H28A(0.66667) H28B(0.66667) H28C(0.66667) C30(0.66667) H30A(0.66667)
 H30B(0.66667) H30C(0.66667) C32(0.66667) H32A(0.66667) H32B(0.66667)
 H32C(0.66667) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) H34C(0.5) C35(0.33333) H35A(0.33333) H35B(0.33333) H35C(0.33333)
 C36(0.33333) H36A(0.33333) H36B(0.33333) H36C(0.33333) C37(0.33333)
 H37A(0.33333) H37B(0.33333) H37C(0.33333) C38(0.4) H38A(0.4) H38B(0.4)
 H38C(0.4) C39(0.4) H39A(0.4) H39B(0.4) H39C(0.4) C40(0.4) H40A(0.4) H40B(0.4)
 H40C(0.4) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) O11A(0.125) O10A(0.125)
6.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B),
 N7(H7A,H7B), N8(H8A,H8B), N9(H9A,H9B), N10(H10D,H10E), N11(H11A,H11B),
 N12(H12A,H12B)
6.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.65425(2) 0.42987(2) 0.65394(2) 0.04727(9) Uani 1 1 d . . . . .
F1 F 0.55117(16) 0.4976(2) 0.68843(13) 0.0637(8) Uani 1 1 d . . . . .
O1 O 0.7294(2) 0.4042(3) 0.56538(16) 0.0632(10) Uani 1 1 d . . . . .
O2 O 0.5787(2) 0.3150(3) 0.59609(17) 0.0663(10) Uani 1 1 d . . . . .
O3 O 0.7908(2) 0.3957(3) 0.64937(16) 0.0612(9) Uani 1 1 d . . . . .
O4 O 0.6715(2) 0.2483(3) 0.64738(17) 0.0679(11) Uani 1 1 d . . . . .
O5 O 0.6097(2) 0.5550(3) 0.57822(17) 0.0627(10) Uani 1 1 d . . . . .
O6 O 0.7044(2) 0.5956(3) 0.63777(18) 0.0630(10) Uani 1 1 d . . . . .
O7 O 0.6975(2) 0.4780(3) 0.75234(16) 0.0700(11) Uani 1 1 d . . . . .
O8 O 0.6260(3) 0.3432(3) 0.75234(18) 0.0759(12) Uani 1 1 d . . . . .
N1 N 0.6694(3) 0.4308(4) 0.4489(2) 0.0690(13) Uani 1 1 d . . . . .
H1A H 0.6818 0.4068 0.4831 0.083 Uiso 1 1 calc R . . . .
H1B H 0.7039 0.4501 0.4252 0.083 Uiso 1 1 calc R . . . .
O9 O 0.7507(3) 1.0018(4) 0.8473(2) 0.0911(14) Uani 1 1 d . . . . .
O10 O 0.9617(3) 0.3889(4) 0.8027(2) 0.0896(15) Uani 0.875 1 d . U P A 1
N2 N 0.8508(3) 0.2710(4) 0.7419(2) 0.0840(16) Uani 1 1 d . . . . .
H2A H 0.8911 0.2979 0.7564 0.101 Uiso 1 1 calc R . . . .
H2B H 0.8302 0.2950 0.7102 0.101 Uiso 1 1 calc R . . . .
N3 N 0.5450(3) 0.4090(4) 0.4687(2) 0.0712(14) Uani 1 1 d . . . . .
H3A H 0.4985 0.4126 0.4577 0.085 Uiso 1 1 calc R . . . .
H3B H 0.5569 0.3863 0.5032 0.085 Uiso 1 1 calc R . . . .
N4 N 0.8514(3) 0.1555(4) 0.8168(2) 0.0792(15) Uani 1 1 d . . . . .
H4A H 0.8917 0.1819 0.8316 0.095 Uiso 1 1 calc R . . . .
H4B H 0.8311 0.1044 0.8336 0.095 Uiso 1 1 calc R . . . .
N5 N 0.5805(3) 0.4728(4) 0.3802(2) 0.0758(14) Uani 1 1 d . . . . .
H5A H 0.5341 0.4767 0.3688 0.091 Uiso 1 1 calc R . . . .
H5B H 0.6157 0.4918 0.3570 0.091 Uiso 1 1 calc R . . . .
O11 O 0.9961(3) 0.2510(4) 0.8494(2) 0.0857(14) Uani 0.875 1 d . U P A 1
N6 N 0.8563(3) 0.5227(4) 0.7536(2) 0.0796(15) Uani 1 1 d . . . . .
H6A H 0.8083 0.5170 0.7486 0.096 Uiso 1 1 calc R . . . .
H6B H 0.8793 0.4874 0.7802 0.096 Uiso 1 1 calc R . . . .
C1 C 0.5977(3) 0.4380(4) 0.4330(2) 0.0547(13) Uani 1 1 d . . . . .
C2 C 0.6166(4) 0.2381(4) 0.6119(3) 0.0634(15) Uani 1 1 d . . . . .
N7 N 0.8612(3) 0.6397(4) 0.6801(3) 0.0895(17) Uani 1 1 d . . . . .
H7A H 0.8133 0.6357 0.6740 0.107 Uiso 1 1 calc R . . . .
H7B H 0.8878 0.6800 0.6593 0.107 Uiso 1 1 calc R . . . .
N8 N 0.7584(3) 0.1492(4) 0.7460(2) 0.0866(16) Uani 1 1 d . . . . .
H8A H 0.7375 0.1718 0.7141 0.104 Uiso 1 1 calc R . . . .
H8B H 0.7393 0.0982 0.7638 0.104 Uiso 1 1 calc R . . . .
C3 C 0.7896(3) 0.3884(4) 0.5935(3) 0.0572(13) Uani 1 1 d . . . . .
N9 N 0.4517(3) 0.3351(4) 0.7305(3) 0.0939(19) Uani 1 1 d . . . . .
H9A H 0.4952 0.3635 0.7327 0.113 Uiso 1 1 calc R . . . .
H9B H 0.4134 0.3680 0.7171 0.113 Uiso 1 1 calc R . . . .
C4 C 0.6604(3) 0.6166(4) 0.5948(3) 0.0592(14) Uani 1 1 d . . . . .
N10 N 0.5014(4) 0.1909(4) 0.7681(3) 0.1012(19) Uani 1 1 d . . . . .
H10D H 0.4955 0.1301 0.7802 0.121 Uiso 1 1 calc R . . . .
H10E H 0.5454 0.2182 0.7696 0.121 Uiso 1 1 calc R . . . .
N11 N 0.9674(3) 0.5929(5) 0.7308(3) 0.104(2) Uani 1 1 d . . . . .
H11A H 0.9891 0.5578 0.7581 0.125 Uiso 1 1 calc R . . . .
H11B H 0.9934 0.6335 0.7097 0.125 Uiso 1 1 calc R . . . .
C5 C 0.8206(4) 0.1932(5) 0.7681(3) 0.0703(16) Uani 1 1 d . . . . .
C6 C 0.6642(3) 0.4084(5) 0.7797(3) 0.0659(15) Uani 1 1 d . U . . .
N12 N 0.3773(4) 0.1999(5) 0.7455(3) 0.115(2) Uani 1 1 d . . . . .
H12A H 0.3715 0.1391 0.7576 0.138 Uiso 1 1 calc R . . . .
H12B H 0.3391 0.2333 0.7320 0.138 Uiso 1 1 calc R . . . .
C7 C 0.4439(4) 0.2417(5) 0.7477(3) 0.0749(17) Uani 1 1 d . . . . .
C8 C 0.8938(4) 0.5843(5) 0.7212(3) 0.0709(17) Uani 1 1 d . . . . .
C9 C 0.6669(4) 0.7157(5) 0.5614(4) 0.094(2) Uani 1 1 d D U . . .
C10 C 0.9915(4) 0.3434(6) 0.8454(3) 0.0833(15) Uani 1 1 d . U . . .
H10A H 0.9801 0.2773 0.8599 0.125 Uiso 0.125 1 calc GR . P A 2
H10B H 1.0265 0.3382 0.8137 0.125 Uiso 0.125 1 calc GR . P A 2
H10C H 0.9460 0.3751 0.8313 0.125 Uiso 0.125 1 calc GR . P A 2
C11 C 0.6675(4) 0.4063(5) 0.8478(3) 0.0777(17) Uani 1 1 d . U . . .
C12 C 0.6000(4) 0.1343(5) 0.5881(3) 0.0812(19) Uani 1 1 d . . . . .
C13 C 0.7505(4) 0.9120(6) 0.8330(3) 0.0827(19) Uani 1 1 d . . . . .
O12 O 0.6955(4) 0.8702(5) 0.8126(4) 0.174(3) Uani 1 1 d . . . . .
C14 C 1.0264(6) 0.4061(7) 0.8953(4) 0.118(2) Uani 1 1 d D U . . .
C15 C 0.8613(4) 0.3628(7) 0.5613(3) 0.090(2) Uani 1 1 d . U . . .
C16 C 0.8208(4) 0.8478(6) 0.8412(4) 0.093(2) Uani 1 1 d . . . . .
C17 C 0.6477(6) 0.6997(8) 0.4937(4) 0.078(3) Uani 0.6 1 d . . P B 1
H17A H 0.6820 0.6516 0.4775 0.117 Uiso 0.6 1 calc GR . P B 1
H17B H 0.6524 0.7626 0.4732 0.117 Uiso 0.6 1 calc GR . P B 1
H17C H 0.5970 0.6753 0.4892 0.117 Uiso 0.6 1 calc GR . P B 1
C18 C 0.5922(6) 0.0621(5) 0.6387(4) 0.116(3) Uani 1 1 d . . . . .
H18A H 0.6391 0.0583 0.6605 0.173 Uiso 1 1 calc GR . . . .
H18B H 0.5793 -0.0033 0.6237 0.173 Uiso 1 1 calc GR . . . .
H18C H 0.5533 0.0852 0.6643 0.173 Uiso 1 1 calc GR . . . .
C19 C 0.8028(6) 0.7390(7) 0.8504(6) 0.165(5) Uani 1 1 d . . . . .
H19A H 0.7670 0.7326 0.8815 0.247 Uiso 1 1 calc GR . . . .
H19B H 0.8481 0.7033 0.8611 0.247 Uiso 1 1 calc GR . . . .
H19C H 0.7818 0.7113 0.8145 0.247 Uiso 1 1 calc GR . . . .
C20 C 0.5983(9) 0.7795(9) 0.5862(5) 0.098(5) Uani 0.6 1 d . . P B 1
H20A H 0.5518 0.7453 0.5773 0.146 Uiso 0.6 1 calc GR . P B 1
H20B H 0.5976 0.8448 0.5680 0.146 Uiso 0.6 1 calc GR . P B 1
H20C H 0.6042 0.7869 0.6283 0.146 Uiso 0.6 1 calc GR . P B 1
C21 C 0.6675(7) 0.1034(7) 0.5493(5) 0.158(4) Uani 1 1 d . . . . .
H21A H 0.6757 0.1543 0.5200 0.237 Uiso 1 1 calc GR . . . .
H21B H 0.6565 0.0405 0.5301 0.237 Uiso 1 1 calc GR . . . .
H21C H 0.7119 0.0964 0.5738 0.237 Uiso 1 1 calc GR . . . .
C22 C 1.0573(6) 0.3457(8) 0.9456(4) 0.154(3) Uani 1 1 d . U . . .
H22A H 1.0166 0.3217 0.9691 0.231 Uiso 1 1 calc GR . . . .
H22B H 1.0902 0.3870 0.9695 0.231 Uiso 1 1 calc GR . . . .
H22C H 1.0851 0.2896 0.9305 0.231 Uiso 1 1 calc GR . . . .
C23 C 0.5307(7) 0.1360(7) 0.5512(5) 0.171(5) Uani 1 1 d . . . . .
H23A H 0.4894 0.1586 0.5746 0.257 Uiso 1 1 calc GR . . . .
H23B H 0.5204 0.0695 0.5366 0.257 Uiso 1 1 calc GR . . . .
H23C H 0.5374 0.1810 0.5185 0.257 Uiso 1 1 calc GR . . . .
C24 C 0.8689(7) 0.8634(9) 0.7907(6) 0.200(6) Uani 1 1 d . . . . .
H24A H 0.8384 0.8681 0.7553 0.300 Uiso 1 1 calc GR . . . .
H24B H 0.9032 0.8078 0.7874 0.300 Uiso 1 1 calc GR . . . .
H24C H 0.8971 0.9245 0.7961 0.300 Uiso 1 1 calc GR . . . .
C25 C 0.7381(9) 0.7646(11) 0.5717(9) 0.121(6) Uani 0.6 1 d . . P B 1
H25A H 0.7442 0.7791 0.6132 0.181 Uiso 0.6 1 calc GR . P B 1
H25B H 0.7396 0.8263 0.5496 0.181 Uiso 0.6 1 calc GR . P B 1
H25C H 0.7781 0.7213 0.5594 0.181 Uiso 0.6 1 calc GR . P B 1
C26 C 0.9835(8) 0.4949(8) 0.9069(5) 0.189(3) Uani 1 1 d D U . . .
H26A H 0.9827 0.5372 0.8725 0.283 Uiso 0.875 1 calc GR . P C 1
H26B H 1.0062 0.5307 0.9396 0.283 Uiso 0.875 1 calc GR . P C 1
H26C H 0.9329 0.4764 0.9165 0.283 Uiso 0.875 1 calc GR . P C 1
C27 C 1.0985(7) 0.4584(9) 0.8699(5) 0.187(4) Uani 1 1 d . U . . .
H27A H 1.1375 0.4093 0.8651 0.280 Uiso 1 1 calc GR . . . .
H27B H 1.1156 0.5098 0.8968 0.280 Uiso 1 1 calc GR . . . .
H27C H 1.0862 0.4882 0.8322 0.280 Uiso 1 1 calc GR . . . .
C28 C 0.7494(8) 0.4321(12) 0.8680(5) 0.121(4) Uani 0.6667 1 d D U P D 1
H28A H 0.7842 0.3907 0.8469 0.182 Uiso 0.6667 1 calc GR . P D 1
H28B H 0.7551 0.4199 0.9097 0.182 Uiso 0.6667 1 calc GR . P D 1
H28C H 0.7595 0.5017 0.8599 0.182 Uiso 0.6667 1 calc GR . P D 1
C29 C 0.8472(5) 0.3441(10) 0.4975(4) 0.169(4) Uani 1 1 d . U . . .
H29A H 0.8225 0.2802 0.4924 0.254 Uiso 1 1 calc GR . . . .
H29B H 0.8942 0.3435 0.4772 0.254 Uiso 1 1 calc GR . . . .
H29C H 0.8155 0.3964 0.4814 0.254 Uiso 1 1 calc GR . . . .
C30 C 0.6169(9) 0.4817(13) 0.8690(6) 0.133(4) Uani 0.6667 1 d . U P D 1
H30A H 0.6201 0.5406 0.8446 0.199 Uiso 0.6667 1 calc GR . P D 1
H30B H 0.6304 0.4988 0.9090 0.199 Uiso 0.6667 1 calc GR . P D 1
H30C H 0.5663 0.4563 0.8675 0.199 Uiso 0.6667 1 calc GR . P D 1
C31 C 0.8617(7) 0.8828(9) 0.8971(6) 0.197(6) Uani 1 1 d . . . . .
H31A H 0.8786 0.9508 0.8920 0.295 Uiso 1 1 calc GR . . . .
H31B H 0.9044 0.8400 0.9048 0.295 Uiso 1 1 calc GR . . . .
H31C H 0.8280 0.8796 0.9298 0.295 Uiso 1 1 calc GR . . . .
C32 C 0.6550(9) 0.2994(10) 0.8716(5) 0.117(4) Uani 0.6667 1 d . U P D 1
H32A H 0.6046 0.2779 0.8617 0.176 Uiso 0.6667 1 calc GR . P D 1
H32B H 0.6620 0.2992 0.9138 0.176 Uiso 0.6667 1 calc GR . P D 1
H32C H 0.6904 0.2542 0.8541 0.176 Uiso 0.6667 1 calc GR . P D 1
C33 C 0.8788(11) 0.2525(15) 0.5765(9) 0.132(5) Uani 0.5 1 d . U P E 1
H33A H 0.8771 0.2433 0.6186 0.198 Uiso 0.5 1 calc GR . P E 1
H33B H 0.9282 0.2356 0.5629 0.198 Uiso 0.5 1 calc GR . P E 1
H33C H 0.8421 0.2096 0.5576 0.198 Uiso 0.5 1 calc GR . P E 1
C34 C 0.9235(11) 0.4313(18) 0.5852(10) 0.134(5) Uani 0.5 1 d . U P E 1
H34A H 0.9110 0.5000 0.5765 0.201 Uiso 0.5 1 calc GR . P E 1
H34B H 0.9703 0.4143 0.5669 0.201 Uiso 0.5 1 calc GR . P E 1
H34C H 0.9286 0.4226 0.6272 0.201 Uiso 0.5 1 calc GR . P E 1
C35 C 0.5885(13) 0.372(2) 0.8701(9) 0.096(5) Uani 0.3333 1 d . U P D 2
H35A H 0.5501 0.4143 0.8532 0.143 Uiso 0.3333 1 calc GR . P D 2
H35B H 0.5876 0.3768 0.9125 0.143 Uiso 0.3333 1 calc GR . P D 2
H35C H 0.5795 0.3034 0.8585 0.143 Uiso 0.3333 1 calc GR . P D 2
C36 C 0.6859(18) 0.514(2) 0.8716(9) 0.103(5) Uani 0.3333 1 d . U P D 2
H36A H 0.7297 0.5397 0.8523 0.155 Uiso 0.3333 1 calc GR . P D 2
H36B H 0.6954 0.5110 0.9135 0.155 Uiso 0.3333 1 calc GR . P D 2
H36C H 0.6438 0.5577 0.8636 0.155 Uiso 0.3333 1 calc GR . P D 2
C37 C 0.7248(16) 0.334(2) 0.8664(9) 0.106(5) Uani 0.3333 1 d . U P D 2
H37A H 0.7176 0.2723 0.8452 0.158 Uiso 0.3333 1 calc GR . P D 2
H37B H 0.7208 0.3220 0.9081 0.158 Uiso 0.3333 1 calc GR . P D 2
H37C H 0.7739 0.3609 0.8583 0.158 Uiso 0.3333 1 calc GR . P D 2
C38 C 0.7040(14) 0.8028(14) 0.6157(11) 0.115(6) Uani 0.4 1 d . U P B 2
H38A H 0.6633 0.8299 0.6382 0.172 Uiso 0.4 1 calc GR . P B 2
H38B H 0.7297 0.8566 0.5961 0.172 Uiso 0.4 1 calc GR . P B 2
H38C H 0.7387 0.7684 0.6417 0.172 Uiso 0.4 1 calc GR . P B 2
C39 C 0.7475(14) 0.7044(19) 0.5295(12) 0.134(7) Uani 0.4 1 d . U P B 2
H39A H 0.7866 0.6965 0.5591 0.200 Uiso 0.4 1 calc GR . P B 2
H39B H 0.7571 0.7634 0.5064 0.200 Uiso 0.4 1 calc GR . P B 2
H39C H 0.7465 0.6464 0.5042 0.200 Uiso 0.4 1 calc GR . P B 2
C40 C 0.5989(13) 0.776(2) 0.5494(14) 0.150(8) Uani 0.4 1 d D U P B 2
H40A H 0.5772 0.7574 0.5117 0.225 Uiso 0.4 1 calc GR . P B 2
H40B H 0.6121 0.8464 0.5487 0.225 Uiso 0.4 1 calc GR . P B 2
H40C H 0.5629 0.7647 0.5798 0.225 Uiso 0.4 1 calc GR . P B 2
C41 C 0.8992(12) 0.4618(17) 0.5464(10) 0.140(6) Uani 0.5 1 d . U P E 2
H41A H 0.8643 0.5040 0.5250 0.210 Uiso 0.5 1 calc GR . P E 2
H41B H 0.9423 0.4491 0.5225 0.210 Uiso 0.5 1 calc GR . P E 2
H41C H 0.9150 0.4950 0.5822 0.210 Uiso 0.5 1 calc GR . P E 2
C42 C 0.9178(9) 0.3059(17) 0.5981(8) 0.115(5) Uani 0.5 1 d . U P E 2
H42A H 0.9297 0.3436 0.6333 0.173 Uiso 0.5 1 calc GR . P E 2
H42B H 0.9628 0.2958 0.5759 0.173 Uiso 0.5 1 calc GR . P E 2
H42C H 0.8971 0.2418 0.6089 0.173 Uiso 0.5 1 calc GR . P E 2
O11A O 0.9631(14) 0.550(3) 0.9546(13) 0.198(9) Uani 0.125 1 d D U P F 2
O10A O 0.952(4) 0.551(4) 0.8641(13) 0.202(8) Uani 0.125 1 d D U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 F1 2.194(3) . ?
Dy1 O1 2.449(4) . ?
Dy1 O2 2.403(4) . ?
Dy1 O3 2.468(4) . ?
Dy1 O4 2.438(4) . ?
Dy1 O5 2.505(3) . ?
Dy1 O6 2.406(4) . ?
Dy1 O7 2.426(4) . ?
Dy1 O8 2.563(4) . ?
O1 C3 1.251(6) . ?
O2 C2 1.270(7) . ?
O3 C3 1.267(6) . ?
O4 C2 1.259(6) . ?
O5 C4 1.268(7) . ?
O6 C4 1.267(7) . ?
O7 C6 1.266(7) . ?
O8 C6 1.256(7) . ?
N1 C1 1.320(7) . ?
O9 C13 1.236(8) . ?
O10 C10 1.249(8) . ?
N2 C5 1.310(8) . ?
N3 C1 1.304(7) . ?
N4 C5 1.318(7) . ?
N5 C1 1.311(7) . ?
O11 C10 1.234(8) . ?
N6 C8 1.291(8) . ?
C2 C12 1.508(8) . ?
N7 C8 1.311(8) . ?
N8 C5 1.338(8) . ?
C3 C15 1.515(8) . ?
N9 C7 1.309(7) . ?
C4 C9 1.524(8) . ?
N10 C7 1.302(8) . ?
N11 C8 1.324(8) . ?
C6 C11 1.538(8) . ?
N12 C7 1.306(8) . ?
C9 C17 1.576(12) . ?
C9 C20 1.594(15) . ?
C9 C25 1.435(15) . ?
C9 C38 1.80(2) . ?
C9 C39 1.62(2) . ?
C9 C40 1.473(17) . ?
C10 C14 1.524(10) . ?
C11 C28 1.553(15) . ?
C11 C30 1.435(13) . ?
C11 C32 1.537(13) . ?
C11 C35 1.57(2) . ?
C11 C36 1.56(2) . ?
C11 C37 1.45(2) . ?
C12 C18 1.502(9) . ?
C12 C21 1.551(11) . ?
C12 C23 1.472(11) . ?
C13 O12 1.206(8) . ?
C13 C16 1.520(10) . ?
C14 C22 1.488(11) . ?
C14 C26 1.431(11) . ?
C14 C27 1.574(14) . ?
C15 C29 1.482(10) . ?
C15 C33 1.536(19) . ?
C15 C34 1.52(2) . ?
C15 C41 1.52(2) . ?
C15 C42 1.497(17) . ?
C16 C19 1.497(11) . ?
C16 C24 1.452(12) . ?
C16 C31 1.518(12) . ?
C26 O11A 1.362(15) . ?
C26 O10A 1.336(16) . ?

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
F1 Dy1 O1 144.79(12) . . ?
F1 Dy1 O2 89.66(13) . . ?
F1 Dy1 O3 156.22(12) . . ?
F1 Dy1 O4 122.30(13) . . ?
F1 Dy1 O5 73.50(12) . . ?
F1 Dy1 O6 89.51(12) . . ?
F1 Dy1 O7 79.49(12) . . ?
F1 Dy1 O8 72.44(13) . . ?
F1 Dy1 C2 107.42(15) . . ?
F1 Dy1 C3 165.60(14) . . ?
F1 Dy1 C4 81.24(13) . . ?
O1 Dy1 O3 52.51(12) . . ?
O1 Dy1 O5 72.73(13) . . ?
O1 Dy1 O8 139.92(13) . . ?
O1 Dy1 C2 74.05(15) . . ?
O1 Dy1 C3 26.07(13) . . ?
O1 Dy1 C4 73.04(14) . . ?
O2 Dy1 O1 76.87(14) . . ?
O2 Dy1 O3 113.47(13) . . ?
O2 Dy1 O4 53.65(12) . . ?
O2 Dy1 O5 83.35(14) . . ?
O2 Dy1 O6 134.69(13) . . ?
O2 Dy1 O7 146.16(13) . . ?
O2 Dy1 O8 94.08(14) . . ?
O2 Dy1 C2 26.94(15) . . ?
O2 Dy1 C3 94.75(15) . . ?
O2 Dy1 C4 109.08(16) . . ?
O3 Dy1 O5 113.03(12) . . ?
O3 Dy1 O8 99.27(13) . . ?
O3 Dy1 C2 92.67(16) . . ?
O3 Dy1 C3 26.46(13) . . ?
O3 Dy1 C4 95.46(15) . . ?
O4 Dy1 O1 75.02(13) . . ?
O4 Dy1 O3 71.98(13) . . ?
O4 Dy1 O5 130.88(13) . . ?
O4 Dy1 O8 68.58(13) . . ?
O4 Dy1 C2 26.71(14) . . ?
O4 Dy1 C3 70.73(15) . . ?
O4 Dy1 C4 146.68(15) . . ?
O5 Dy1 O8 145.86(13) . . ?
O5 Dy1 C2 107.59(16) . . ?
O5 Dy1 C3 93.37(15) . . ?
O5 Dy1 C4 26.69(14) . . ?
O6 Dy1 O1 78.16(13) . . ?
O6 Dy1 O3 78.23(13) . . ?
O6 Dy1 O4 148.18(14) . . ?
O6 Dy1 O5 53.21(13) . . ?
O6 Dy1 O7 77.66(14) . . ?
O6 Dy1 O8 128.45(14) . . ?
O6 Dy1 C2 150.36(15) . . ?
O6 Dy1 C3 77.64(15) . . ?
O6 Dy1 C4 26.54(15) . . ?
O7 Dy1 O1 128.23(13) . . ?
O7 Dy1 O3 78.03(13) . . ?
O7 Dy1 O4 106.19(14) . . ?
O7 Dy1 O5 122.84(13) . . ?
O7 Dy1 O8 52.11(14) . . ?
O7 Dy1 C2 128.44(16) . . ?
O7 Dy1 C3 103.68(15) . . ?
O7 Dy1 C4 100.87(17) . . ?
O8 Dy1 C2 80.60(15) . . ?
O8 Dy1 C3 120.75(15) . . ?
O8 Dy1 C4 144.74(15) . . ?
C2 Dy1 C3 81.85(17) . . ?
C2 Dy1 C4 130.62(18) . . ?
C4 Dy1 C3 84.37(16) . . ?
C3 O1 Dy1 94.6(3) . . ?
C2 O2 Dy1 94.1(3) . . ?
C3 O3 Dy1 93.3(3) . . ?
C2 O4 Dy1 92.8(3) . . ?
C4 O5 Dy1 90.8(3) . . ?
C4 O6 Dy1 95.4(3) . . ?
C6 O7 Dy1 96.5(4) . . ?
C6 O8 Dy1 90.3(3) . . ?
N3 C1 N1 120.5(5) . . ?
N3 C1 N5 120.7(5) . . ?
N5 C1 N1 118.8(5) . . ?
O2 C2 Dy1 59.0(3) . . ?
O2 C2 C12 122.5(6) . . ?
O4 C2 Dy1 60.5(3) . . ?
O4 C2 O2 119.5(5) . . ?
O4 C2 C12 118.0(6) . . ?
C12 C2 Dy1 177.3(5) . . ?
O1 C3 Dy1 59.3(3) . . ?
O1 C3 O3 119.5(5) . . ?
O1 C3 C15 120.7(5) . . ?
O3 C3 Dy1 60.2(3) . . ?
O3 C3 C15 119.9(5) . . ?
C15 C3 Dy1 178.2(5) . . ?
O5 C4 Dy1 62.6(3) . . ?
O5 C4 C9 118.1(6) . . ?
O6 C4 Dy1 58.1(3) . . ?
O6 C4 O5 120.6(5) . . ?
O6 C4 C9 121.3(6) . . ?
C9 C4 Dy1 177.4(4) . . ?
N2 C5 N4 120.8(6) . . ?
N2 C5 N8 121.1(6) . . ?
N4 C5 N8 118.1(6) . . ?
O7 C6 Dy1 57.4(3) . . ?
O7 C6 C11 119.5(6) . . ?
O8 C6 Dy1 63.6(3) . . ?
O8 C6 O7 121.0(5) . . ?
O8 C6 C11 119.4(6) . . ?
C11 C6 Dy1 175.2(5) . . ?
N10 C7 N9 120.7(7) . . ?
N10 C7 N12 119.8(6) . . ?
N12 C7 N9 119.5(7) . . ?
N6 C8 N7 122.3(6) . . ?
N6 C8 N11 118.5(6) . . ?
N7 C8 N11 119.2(6) . . ?
C4 C9 C17 110.3(6) . . ?
C4 C9 C20 102.7(7) . . ?
C4 C9 C38 104.3(8) . . ?
C4 C9 C39 102.4(9) . . ?
C17 C9 C20 105.1(8) . . ?
C25 C9 C4 112.6(8) . . ?
C25 C9 C17 113.2(10) . . ?
C25 C9 C20 112.1(11) . . ?
C39 C9 C38 92.8(13) . . ?
C40 C9 C4 119.7(13) . . ?
C40 C9 C38 93.5(16) . . ?
C40 C9 C39 134.1(16) . . ?
O10 C10 C14 117.8(7) . . ?
O11 C10 O10 124.4(7) . . ?
O11 C10 C14 117.7(7) . . ?
C6 C11 C28 108.0(7) . . ?
C6 C11 C35 108.0(9) . . ?
C6 C11 C36 109.4(10) . . ?
C30 C11 C6 108.0(7) . . ?
C30 C11 C28 109.6(10) . . ?
C30 C11 C32 115.6(10) . . ?
C32 C11 C6 111.4(7) . . ?
C32 C11 C28 104.0(9) . . ?
C36 C11 C35 109.7(14) . . ?
C37 C11 C6 108.5(10) . . ?
C37 C11 C35 109.8(15) . . ?
C37 C11 C36 111.3(17) . . ?
C2 C12 C21 107.2(6) . . ?
C18 C12 C2 109.4(5) . . ?
C18 C12 C21 110.2(7) . . ?
C23 C12 C2 110.0(6) . . ?
C23 C12 C18 110.7(8) . . ?
C23 C12 C21 109.2(8) . . ?
O9 C13 C16 120.7(7) . . ?
O12 C13 O9 122.9(7) . . ?
O12 C13 C16 116.4(7) . . ?
C10 C14 C27 107.1(7) . . ?
C22 C14 C10 114.1(7) . . ?
C22 C14 C27 103.1(9) . . ?
C26 C14 C10 112.2(7) . . ?
C26 C14 C22 119.6(8) . . ?
C26 C14 C27 98.1(10) . . ?
C3 C15 C33 106.0(9) . . ?
C3 C15 C34 107.7(9) . . ?
C3 C15 C41 106.9(9) . . ?
C29 C15 C3 112.2(6) . . ?
C29 C15 C33 95.1(11) . . ?
C29 C15 C34 123.7(11) . . ?
C29 C15 C41 89.8(11) . . ?
C29 C15 C42 123.9(10) . . ?
C34 C15 C33 110.4(12) . . ?
C42 C15 C3 113.9(8) . . ?
C42 C15 C41 105.5(13) . . ?
C19 C16 C13 112.5(7) . . ?
C19 C16 C31 106.2(9) . . ?
C24 C16 C13 108.5(8) . . ?
C24 C16 C19 112.1(8) . . ?
C24 C16 C31 109.4(10) . . ?
C31 C16 C13 108.0(7) . . ?
O11A C26 C14 138.0(16) . . ?
O10A C26 C14 122.9(15) . . ?
O10A C26 O11A 99.0(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6B O10 0.86 2.02 2.796(8) 149.5 .

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

data_1_473k
_database_code_depnum_ccdc_archive 'CCDC 1985216'
loop_
_audit_author_name
_audit_author_address
'Bo-Kai Ling'
;Xian Jiaotong University 
China
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 Dy F O8, 2(C5 H9 O2), 4(C H6 N3)'
_chemical_formula_sum            'C34 H78 Dy F N12 O12'
_chemical_formula_weight         1028.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.87(7)
_cell_length_b                   13.40(5)
_cell_length_c                   22.78(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.02(3)
_cell_angle_gamma                90
_cell_volume                     5453(39)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    473
_cell_measurement_theta_max      24.102
_cell_measurement_theta_min      2.304
_shelx_estimated_absorpt_T_max   0.763
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57376
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.727
_diffrn_reflns_theta_min         1.764
_diffrn_ambient_temperature      473.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6275
_reflns_number_total             12440
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.494
_refine_diff_density_min         -3.207
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         12440
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1581P)²+7.7994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C12
 1.6 with sigma of 0.02
 C9-C18
 1.55 with sigma of 0.02
 O15-C15
 2 with sigma of 0.02
 O0AA-C29 = O15-C29
 1.25 with sigma of 0.02
3. Rigid bond restraints
 C24, O10, C13, O11, C15, C25, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C14, C34, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33, C26, C12, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C15 \\sim C24 \\sim C25 \\sim C29 \\sim C13 \\sim O10 \\sim O11: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C34 \\sim C27 \\sim C31 \\sim C14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C33 \\sim C12 \\sim C26 \\sim C28: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C30 \\sim C9 \\sim C18 \\sim C19: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C10 \\sim C20 \\sim C22 \\sim C17: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O15 \\sim O0AA \\sim C29 \\sim C15 \\sim O10 \\sim C13 \\sim O11 \\sim C24
\\sim C25: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O10(0.75) O11(0.75) H13A(0.25) H13B(0.25) H13C(0.25) H29A(0.75)
 H29B(0.75) H29C(0.75) O0AA(0.25) O15(0.25)
6.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B),
 N7(H7A,H7B), N8(H8A,H8B), N9(H9A,H9B), N10(H10A,H10B), N11(H11A,H11B),
 N12(H12A,H12B)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.34558(2) 0.92989(3) 0.34644(2) 0.0578(2) Uani 1 1 d . . . . .
F1 F 0.4485(3) 0.9976(4) 0.3122(3) 0.0788(16) Uani 1 1 d . . . . .
O1 O 0.2704(4) 0.9040(5) 0.4348(3) 0.0703(18) Uani 1 1 d . . . . .
O2 O 0.4207(4) 0.8152(5) 0.4043(3) 0.0751(19) Uani 1 1 d . . . . .
O3 O 0.2094(4) 0.8949(5) 0.3508(3) 0.0759(19) Uani 1 1 d . . . . .
O4 O 0.3291(5) 0.7474(5) 0.3529(3) 0.083(2) Uani 1 1 d . . . . .
O5 O 0.3025(4) 0.9779(6) 0.2476(3) 0.083(2) Uani 1 1 d . . . . .
O6 O 0.3908(4) 1.0550(5) 0.4211(4) 0.076(2) Uani 1 1 d . . . . .
O7 O 0.2960(4) 1.0954(5) 0.3623(4) 0.076(2) Uani 1 1 d . . . . .
O8 O 0.3735(5) 0.8427(6) 0.2479(4) 0.089(2) Uani 1 1 d . . . . .
O9 O 0.2497(5) 0.9983(7) 0.6528(4) 0.099(3) Uani 1 1 d . . . . .
N1 N 0.3298(5) 0.9315(6) 0.5516(5) 0.082(3) Uani 1 1 d . . . . .
H1A H 0.3175 0.9090 0.5174 0.098 Uiso 1 1 calc R . . . .
H1B H 0.2957 0.9499 0.5755 0.098 Uiso 1 1 calc R . . . .
N2 N 0.1496(6) 0.7702(7) 0.2588(5) 0.097(3) Uani 1 1 d . . . . .
H2A H 0.1699 0.7941 0.2903 0.116 Uiso 1 1 calc R . . . .
H2B H 0.1097 0.7972 0.2443 0.116 Uiso 1 1 calc R . . . .
N3 N 0.4197(5) 0.9717(8) 0.6197(4) 0.088(3) Uani 1 1 d . . . . .
H3A H 0.4660 0.9756 0.6303 0.106 Uiso 1 1 calc R . . . .
H3B H 0.3853 0.9900 0.6434 0.106 Uiso 1 1 calc R . . . .
O10 O -0.0382(6) 0.3891(8) 0.3022(5) 0.087(3) Uani 0.75 1 d . U P A 1
O11 O -0.0047(6) 0.2507(7) 0.3491(5) 0.085(3) Uani 0.75 1 d . U P A 1
N4 N 0.1493(6) 0.6544(8) 0.1836(5) 0.093(3) Uani 1 1 d . . . . .
H4A H 0.1097 0.6803 0.1679 0.111 Uiso 1 1 calc R . . . .
H4B H 0.1700 0.6036 0.1675 0.111 Uiso 1 1 calc R . . . .
N5 N 0.4546(6) 0.9108(7) 0.5329(5) 0.085(3) Uani 1 1 d . . . . .
H5A H 0.5006 0.9154 0.5444 0.102 Uiso 1 1 calc R . . . .
H5B H 0.4439 0.8883 0.4984 0.102 Uiso 1 1 calc R . . . .
N6 N 0.1434(6) 1.0226(7) 0.2471(5) 0.096(3) Uani 1 1 d . . . . .
H6A H 0.1213 0.9896 0.2194 0.115 Uiso 1 1 calc R . . . .
H6B H 0.1907 1.0156 0.2532 0.115 Uiso 1 1 calc R . . . .
C1 C 0.4015(6) 0.9379(7) 0.5676(5) 0.065(3) Uani 1 1 d . . . . .
C2 C 0.2107(6) 0.8875(8) 0.4076(5) 0.067(3) Uani 1 1 d . . . . .
C3 C 0.3846(7) 0.7383(7) 0.3886(5) 0.080(3) Uani 1 1 d . . . . .
N7 N 0.1377(6) 1.1395(7) 0.3213(5) 0.103(3) Uani 1 1 d . . . . .
H7A H 0.1853 1.1365 0.3274 0.124 Uiso 1 1 calc R . . . .
H7B H 0.1108 1.1788 0.3420 0.124 Uiso 1 1 calc R . . . .
C4 C 0.3391(6) 1.1165(7) 0.4061(5) 0.070(3) Uani 1 1 d . . . . .
N8 N 0.5483(6) 0.8335(7) 0.2702(5) 0.111(4) Uani 1 1 d . . . . .
H8A H 0.5863 0.8656 0.2841 0.133 Uiso 1 1 calc R . . . .
H8B H 0.5051 0.8617 0.2685 0.133 Uiso 1 1 calc R . . . .
N9 N 0.4977(7) 0.6904(8) 0.2320(5) 0.118(4) Uani 1 1 d . . . . .
H9A H 0.4539 0.7169 0.2310 0.141 Uiso 1 1 calc R . . . .
H9B H 0.5038 0.6301 0.2200 0.141 Uiso 1 1 calc R . . . .
N10 N 0.2410(7) 0.6488(8) 0.2540(5) 0.110(4) Uani 1 1 d . . . . .
H10A H 0.2627 0.6707 0.2854 0.132 Uiso 1 1 calc R . . . .
H10B H 0.2590 0.5981 0.2359 0.132 Uiso 1 1 calc R . . . .
C5 C 0.5561(8) 0.7426(9) 0.2520(5) 0.085(3) Uani 1 1 d . . . . .
C6 C 0.3365(7) 0.9075(9) 0.2207(6) 0.078(3) Uani 1 1 d . . . . .
N11 N 0.6226(7) 0.6996(9) 0.2548(6) 0.129(5) Uani 1 1 d . . . . .
H11A H 0.6605 0.7321 0.2687 0.155 Uiso 1 1 calc R . . . .
H11B H 0.6280 0.6393 0.2428 0.155 Uiso 1 1 calc R . . . .
C7 C 0.1791(7) 0.6936(8) 0.2333(6) 0.084(3) Uani 1 1 d . . . . .
N12 N 0.0327(7) 1.0928(9) 0.2693(6) 0.116(4) Uani 1 1 d . . . . .
H12A H 0.0112 1.0593 0.2415 0.140 Uiso 1 1 calc R . . . .
H12B H 0.0069 1.1326 0.2905 0.140 Uiso 1 1 calc R . . . .
C8 C 0.1056(7) 1.0828(8) 0.2793(7) 0.087(4) Uani 1 1 d . . . . .
C9 C 0.3331(9) 1.2145(10) 0.4378(7) 0.121(4) Uani 1 1 d D U . . .
C10 C 0.4021(10) 0.6350(9) 0.4130(7) 0.109(4) Uani 1 1 d . U . . .
C11 C 0.2485(8) 1.0867(11) 0.6669(6) 0.091(4) Uani 1 1 d . . . . .
C12 C 0.3349(15) 0.9022(14) 0.1537(7) 0.158(6) Uani 1 1 d D U . . .
C13 C -0.0076(9) 0.3435(11) 0.3453(7) 0.107(3) Uani 1 1 d . U . . .
H13A H -0.0347 0.2887 0.3618 0.160 Uiso 0.25 1 calc GR . P A 2
H13B H 0.0313 0.3183 0.3208 0.160 Uiso 0.25 1 calc GR . P A 2
H13C H -0.0411 0.3842 0.3223 0.160 Uiso 0.25 1 calc GR . P A 2
O12 O 0.3055(8) 1.1277(9) 0.6876(8) 0.184(6) Uani 1 1 d . . . . .
C14 C 0.1398(8) 0.8601(16) 0.4389(8) 0.134(5) Uani 1 1 d . U . . .
C15 C 0.0272(12) 0.4061(14) 0.3948(9) 0.141(4) Uani 1 1 d D U . . .
C16 C 0.1784(8) 1.1516(10) 0.6589(7) 0.102(4) Uani 1 1 d . . . . .
C17 C 0.4104(12) 0.5618(8) 0.3613(8) 0.126(5) Uani 1 1 d . U . . .
H17A H 0.3632 0.5551 0.3410 0.189 Uiso 1 1 calc GR . . . .
H17B H 0.4261 0.4979 0.3760 0.189 Uiso 1 1 calc GR . . . .
H17C H 0.4471 0.5869 0.3349 0.189 Uiso 1 1 calc GR . . . .
C18 C 0.3483(11) 1.1996(12) 0.5059(7) 0.153(6) Uani 1 1 d D U . . .
H18A H 0.3337 1.1334 0.5171 0.229 Uiso 1 1 calc GR . . . .
H18B H 0.3198 1.2475 0.5274 0.229 Uiso 1 1 calc GR . . . .
H18C H 0.4006 1.2088 0.5145 0.229 Uiso 1 1 calc GR . . . .
C19 C 0.4017(11) 1.2795(11) 0.4228(9) 0.156(6) Uani 1 1 d . U . . .
H19A H 0.4463 1.2399 0.4258 0.233 Uiso 1 1 calc GR . . . .
H19B H 0.4052 1.3344 0.4499 0.233 Uiso 1 1 calc GR . . . .
H19C H 0.3960 1.3048 0.3836 0.233 Uiso 1 1 calc GR . . . .
C20 C 0.4700(11) 0.6351(11) 0.4478(8) 0.147(6) Uani 1 1 d . U . . .
H20A H 0.5099 0.6630 0.4253 0.221 Uiso 1 1 calc GR . . . .
H20B H 0.4825 0.5680 0.4589 0.221 Uiso 1 1 calc GR . . . .
H20C H 0.4631 0.6746 0.4825 0.221 Uiso 1 1 calc GR . . . .
C21 C 0.1305(14) 1.132(2) 0.7087(13) 0.236(14) Uani 1 1 d . . . . .
H21A H 0.0974 1.0774 0.6993 0.354 Uiso 1 1 calc GR . . . .
H21B H 0.1017 1.1903 0.7172 0.354 Uiso 1 1 calc GR . . . .
H21C H 0.1609 1.1145 0.7424 0.354 Uiso 1 1 calc GR . . . .
C22 C 0.3292(13) 0.6016(13) 0.4503(9) 0.159(6) Uani 1 1 d . U . . .
H22A H 0.3226 0.6470 0.4824 0.239 Uiso 1 1 calc GR . . . .
H22B H 0.3365 0.5353 0.4652 0.239 Uiso 1 1 calc GR . . . .
H22C H 0.2855 0.6030 0.4251 0.239 Uiso 1 1 calc GR . . . .
C23 C 0.1967(13) 1.2613(13) 0.6497(12) 0.199(11) Uani 1 1 d . . . . .
H23A H 0.2446 1.2761 0.6674 0.299 Uiso 1 1 calc GR . . . .
H23B H 0.1591 1.3018 0.6676 0.299 Uiso 1 1 calc GR . . . .
H23C H 0.1980 1.2754 0.6084 0.299 Uiso 1 1 calc GR . . . .
C24 C 0.0577(12) 0.3462(15) 0.4463(8) 0.169(6) Uani 1 1 d . U . . .
H24A H 0.0629 0.2776 0.4349 0.254 Uiso 1 1 calc GR . . . .
H24B H 0.0239 0.3509 0.4785 0.254 Uiso 1 1 calc GR . . . .
H24C H 0.1057 0.3722 0.4582 0.254 Uiso 1 1 calc GR . . . .
C25 C 0.0933(13) 0.4569(17) 0.3740(10) 0.185(6) Uani 1 1 d . U . . .
H25A H 0.1284 0.4086 0.3600 0.278 Uiso 1 1 calc GR . . . .
H25B H 0.1157 0.4945 0.4055 0.278 Uiso 1 1 calc GR . . . .
H25C H 0.0793 0.5013 0.3425 0.278 Uiso 1 1 calc GR . . . .
C26 C 0.2524(17) 0.9227(16) 0.1322(10) 0.194(8) Uani 1 1 d . U . . .
H26A H 0.2194 0.8752 0.1498 0.291 Uiso 1 1 calc GR . . . .
H26B H 0.2493 0.9164 0.0902 0.291 Uiso 1 1 calc GR . . . .
H26C H 0.2381 0.9890 0.1433 0.291 Uiso 1 1 calc GR . . . .
C27 C 0.0965(11) 0.7806(18) 0.4114(9) 0.195(7) Uani 1 1 d . U . . .
H27A H 0.0809 0.8008 0.3726 0.292 Uiso 1 1 calc GR . . . .
H27B H 0.0532 0.7668 0.4344 0.292 Uiso 1 1 calc GR . . . .
H27C H 0.1267 0.7215 0.4089 0.292 Uiso 1 1 calc GR . . . .
C28 C 0.3692(16) 0.9971(16) 0.1290(9) 0.216(8) Uani 1 1 d D U . . .
H28A H 0.3794 1.0432 0.1605 0.324 Uiso 1 1 calc GR . . . .
H28B H 0.3349 1.0270 0.1013 0.324 Uiso 1 1 calc GR . . . .
H28C H 0.4150 0.9810 0.1098 0.324 Uiso 1 1 calc GR . . . .
C29 C -0.0172(14) 0.5010(15) 0.4068(9) 0.171(5) Uani 1 1 d D U . . .
H29A H -0.0520 0.4887 0.4376 0.257 Uiso 0.75 1 calc GR . P B 1
H29B H -0.0440 0.5207 0.3718 0.257 Uiso 0.75 1 calc GR . P B 1
H29C H 0.0165 0.5534 0.4186 0.257 Uiso 0.75 1 calc GR . P B 1
C30 C 0.2618(11) 1.2595(14) 0.4336(11) 0.181(7) Uani 1 1 d . U . . .
H30A H 0.2513 1.2779 0.3936 0.272 Uiso 1 1 calc GR . . . .
H30B H 0.2609 1.3180 0.4580 0.272 Uiso 1 1 calc GR . . . .
H30C H 0.2245 1.2131 0.4465 0.272 Uiso 1 1 calc GR . . . .
C31 C 0.1524(10) 0.844(2) 0.5018(8) 0.181(6) Uani 1 1 d . U . . .
H31A H 0.1931 0.7979 0.5076 0.272 Uiso 1 1 calc GR . . . .
H31B H 0.1079 0.8168 0.5187 0.272 Uiso 1 1 calc GR . . . .
H31C H 0.1645 0.9062 0.5205 0.272 Uiso 1 1 calc GR . . . .
C32 C 0.1380(13) 1.1162(19) 0.6062(12) 0.213(13) Uani 1 1 d . . . . .
H32A H 0.1659 1.1330 0.5719 0.319 Uiso 1 1 calc GR . . . .
H32B H 0.0897 1.1474 0.6038 0.319 Uiso 1 1 calc GR . . . .
H32C H 0.1319 1.0451 0.6082 0.319 Uiso 1 1 calc GR . . . .
C33 C 0.3460(17) 0.8074(16) 0.1279(9) 0.210(8) Uani 1 1 d . U . . .
H33A H 0.3966 0.7862 0.1352 0.316 Uiso 1 1 calc GR . . . .
H33B H 0.3368 0.8117 0.0863 0.316 Uiso 1 1 calc GR . . . .
H33C H 0.3122 0.7601 0.1447 0.316 Uiso 1 1 calc GR . . . .
C34 C 0.0908(13) 0.9528(19) 0.4370(12) 0.205(7) Uani 1 1 d . U . . .
H34A H 0.1065 0.9981 0.4674 0.307 Uiso 1 1 calc GR . . . .
H34B H 0.0396 0.9341 0.4427 0.307 Uiso 1 1 calc GR . . . .
H34C H 0.0952 0.9848 0.3995 0.307 Uiso 1 1 calc GR . . . .
O0AA O -0.023(3) 0.565(3) 0.4484(19) 0.168(9) Uani 0.25 1 d D U P C 2
O15 O -0.0719(17) 0.440(3) 0.422(2) 0.163(8) Uani 0.25 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 F1 2.205(9) . ?
Dy1 O1 2.463(10) . ?
Dy1 O2 2.416(9) . ?
Dy1 O3 2.483(12) . ?
Dy1 O4 2.467(12) . ?
Dy1 O5 2.451(12) . ?
Dy1 O6 2.512(9) . ?
Dy1 O7 2.418(10) . ?
Dy1 O8 2.587(12) . ?
O1 C2 1.244(12) . ?
O2 C3 1.264(13) . ?
O3 C2 1.296(14) . ?
O4 C3 1.277(13) . ?
O5 C6 1.283(14) . ?
O6 C4 1.279(13) . ?
O7 C4 1.281(13) . ?
O8 C6 1.249(14) . ?
O9 C11 1.227(15) . ?
N1 C1 1.328(15) . ?
N2 C7 1.297(15) . ?
N3 C1 1.306(15) . ?
O10 C13 1.272(16) . ?
O11 C13 1.247(17) . ?
N4 C7 1.348(15) . ?
N5 C1 1.298(15) . ?
N6 C8 1.290(16) . ?
C2 C14 1.511(18) . ?
C3 C10 1.522(15) . ?
N7 C8 1.341(15) . ?
C4 C9 1.503(16) . ?
N8 C5 1.295(14) . ?
N9 C5 1.329(16) . ?
N10 C7 1.337(15) . ?
C5 N11 1.321(16) . ?
C6 C12 1.53(2) . ?
N12 C8 1.325(17) . ?
C9 C18 1.582(17) . ?
C9 C19 1.55(2) . ?
C9 C30 1.41(2) . ?
C10 C17 1.54(2) . ?
C10 C20 1.44(2) . ?
C10 C22 1.63(3) . ?
C11 O12 1.242(17) . ?
C11 C16 1.533(19) . ?
C12 C26 1.57(3) . ?
C12 C28 1.524(17) . ?
C12 C33 1.41(2) . ?
C13 C15 1.53(2) . ?
C14 C27 1.45(2) . ?
C14 C31 1.46(2) . ?
C14 C34 1.52(3) . ?
C15 C24 1.51(3) . ?
C15 C25 1.45(3) . ?
C15 C29 1.53(2) . ?
C16 C21 1.46(2) . ?
C16 C23 1.52(2) . ?
C16 C32 1.47(3) . ?
C29 O0AA 1.287(19) . ?
C29 O15 1.322(19) . ?

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
F1 Dy1 O1 144.8(2) . . ?
F1 Dy1 O2 89.7(4) . . ?
F1 Dy1 O3 156.4(3) . . ?
F1 Dy1 O4 122.0(3) . . ?
F1 Dy1 O5 79.5(3) . . ?
F1 Dy1 O6 72.8(3) . . ?
F1 Dy1 O7 89.2(3) . . ?
F1 Dy1 O8 72.8(3) . . ?
F1 Dy1 C2 165.6(3) . . ?
F1 Dy1 C3 106.9(4) . . ?
F1 Dy1 C4 81.3(3) . . ?
O1 Dy1 O3 52.5(3) . . ?
O1 Dy1 O4 75.2(3) . . ?
O1 Dy1 O6 73.4(3) . . ?
O1 Dy1 O8 139.6(3) . . ?
O1 Dy1 C2 25.7(3) . . ?
O1 Dy1 C3 74.3(3) . . ?
O1 Dy1 C4 72.9(3) . . ?
O2 Dy1 O1 76.8(4) . . ?
O2 Dy1 O3 113.2(3) . . ?
O2 Dy1 O4 53.4(3) . . ?
O2 Dy1 O5 146.1(3) . . ?
O2 Dy1 O6 83.5(4) . . ?
O2 Dy1 O7 134.7(3) . . ?
O2 Dy1 O8 94.1(4) . . ?
O2 Dy1 C2 94.2(4) . . ?
O2 Dy1 C3 26.5(3) . . ?
O2 Dy1 C4 108.9(4) . . ?
O3 Dy1 O6 113.7(3) . . ?
O3 Dy1 O8 98.9(3) . . ?
O3 Dy1 C2 26.9(3) . . ?
O3 Dy1 C3 92.9(3) . . ?
O3 Dy1 C4 95.6(3) . . ?
O4 Dy1 O3 72.1(3) . . ?
O4 Dy1 O6 131.2(3) . . ?
O4 Dy1 O8 68.2(3) . . ?
O4 Dy1 C2 70.9(3) . . ?
O4 Dy1 C3 26.9(3) . . ?
O4 Dy1 C4 146.6(3) . . ?
O5 Dy1 O1 128.3(4) . . ?
O5 Dy1 O3 78.1(3) . . ?
O5 Dy1 O4 106.2(3) . . ?
O5 Dy1 O6 122.6(3) . . ?
O5 Dy1 O8 52.0(3) . . ?
O5 Dy1 C2 104.2(4) . . ?
O5 Dy1 C3 128.5(3) . . ?
O5 Dy1 C4 101.1(4) . . ?
O6 Dy1 O8 145.5(3) . . ?
O6 Dy1 C2 93.8(4) . . ?
O6 Dy1 C3 107.6(4) . . ?
O6 Dy1 C4 26.7(3) . . ?
O7 Dy1 O1 78.5(3) . . ?
O7 Dy1 O3 78.8(3) . . ?
O7 Dy1 O4 148.9(3) . . ?
O7 Dy1 O5 77.7(3) . . ?
O7 Dy1 O6 53.2(3) . . ?
O7 Dy1 O8 128.4(3) . . ?
O7 Dy1 C2 78.2(3) . . ?
O7 Dy1 C3 150.7(4) . . ?
O7 Dy1 C4 26.6(3) . . ?
O8 Dy1 C2 120.6(3) . . ?
O8 Dy1 C3 80.5(4) . . ?
O8 Dy1 C4 145.1(3) . . ?
C3 Dy1 C2 81.9(4) . . ?
C3 Dy1 C4 130.3(4) . . ?
C4 Dy1 C2 84.3(3) . . ?
C2 O1 Dy1 95.4(7) . . ?
C3 O2 Dy1 95.0(7) . . ?
C2 O3 Dy1 93.1(6) . . ?
C3 O4 Dy1 92.3(6) . . ?
C6 O5 Dy1 95.9(8) . . ?
C4 O6 Dy1 91.5(6) . . ?
C4 O7 Dy1 95.8(6) . . ?
C6 O8 Dy1 90.4(7) . . ?
N3 C1 N1 119.6(11) . . ?
N5 C1 N1 121.9(11) . . ?
N5 C1 N3 118.5(11) . . ?
O1 C2 Dy1 59.0(6) . . ?
O1 C2 O3 118.9(10) . . ?
O1 C2 C14 121.8(12) . . ?
O3 C2 Dy1 60.0(5) . . ?
O3 C2 C14 119.3(11) . . ?
C14 C2 Dy1 177.3(10) . . ?
O2 C3 Dy1 58.5(6) . . ?
O2 C3 O4 119.3(9) . . ?
O2 C3 C10 122.5(11) . . ?
O4 C3 Dy1 60.8(5) . . ?
O4 C3 C10 118.1(11) . . ?
C10 C3 Dy1 177.2(10) . . ?
O6 C4 Dy1 61.8(5) . . ?
O6 C4 O7 119.2(9) . . ?
O6 C4 C9 119.5(11) . . ?
O7 C4 Dy1 57.6(5) . . ?
O7 C4 C9 121.2(11) . . ?
C9 C4 Dy1 178.2(9) . . ?
N8 C5 N9 121.1(13) . . ?
N8 C5 N11 119.7(13) . . ?
N11 C5 N9 119.2(12) . . ?
O5 C6 Dy1 57.8(6) . . ?
O5 C6 C12 120.7(14) . . ?
O8 C6 Dy1 63.9(7) . . ?
O8 C6 O5 121.7(12) . . ?
O8 C6 C12 117.6(13) . . ?
C12 C6 Dy1 176.0(10) . . ?
N2 C7 N4 121.8(12) . . ?
N2 C7 N10 122.5(12) . . ?
N10 C7 N4 115.7(12) . . ?
N6 C8 N7 122.5(12) . . ?
N6 C8 N12 119.2(13) . . ?
N12 C8 N7 118.3(13) . . ?
C4 C9 C18 110.3(12) . . ?
C4 C9 C19 108.8(13) . . ?
C19 C9 C18 99.4(13) . . ?
C30 C9 C4 114.4(13) . . ?
C30 C9 C18 105.0(16) . . ?
C30 C9 C19 117.6(16) . . ?
C3 C10 C17 108.8(12) . . ?
C3 C10 C22 106.1(13) . . ?
C17 C10 C22 108.2(14) . . ?
C20 C10 C3 111.4(12) . . ?
C20 C10 C17 109.3(15) . . ?
C20 C10 C22 112.8(15) . . ?
O9 C11 O12 120.6(14) . . ?
O9 C11 C16 122.2(13) . . ?
O12 C11 C16 117.2(14) . . ?
C6 C12 C26 107.7(19) . . ?
C28 C12 C6 109.2(13) . . ?
C28 C12 C26 97.0(18) . . ?
C33 C12 C6 117.1(16) . . ?
C33 C12 C26 99.5(17) . . ?
C33 C12 C28 122(2) . . ?
O10 C13 C15 118.0(14) . . ?
O11 C13 O10 123.3(13) . . ?
O11 C13 C15 118.7(14) . . ?
C2 C14 C34 106.0(16) . . ?
C27 C14 C2 114.8(14) . . ?
C27 C14 C31 112.6(19) . . ?
C27 C14 C34 106.5(17) . . ?
C31 C14 C2 112.5(13) . . ?
C31 C14 C34 103.2(19) . . ?
C24 C15 C13 114.6(15) . . ?
C24 C15 C29 118.9(16) . . ?
C25 C15 C13 109.8(18) . . ?
C25 C15 C24 102.6(18) . . ?
C25 C15 C29 95.5(19) . . ?
C29 C15 C13 112.6(15) . . ?
C21 C16 C11 107.2(16) . . ?
C21 C16 C23 114.4(17) . . ?
C21 C16 C32 107(2) . . ?
C23 C16 C11 112.7(14) . . ?
C32 C16 C11 107.6(13) . . ?
C32 C16 C23 107.6(19) . . ?
O0AA C29 C15 138(3) . . ?
O0AA C29 O15 98(4) . . ?
O15 C29 C15 85.7(15) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.042 0.083 0.417 7.2 0.0 ?
2 0.031 0.194 0.158 7.2 0.0 ?
3 0.031 0.306 0.658 7.2 0.0 ?
4 -0.042 0.417 0.917 7.2 0.0 ?
5 0.042 0.583 0.083 7.2 0.0 ?
6 -0.031 0.694 0.342 7.2 0.0 ?
7 -0.031 0.806 0.842 7.2 0.0 ?
8 0.042 0.917 0.583 7.2 0.0 ?
9 0.194 0.497 0.514 33.6 0.1 ?
10 0.194 0.003 0.014 33.6 0.1 ?
11 0.277 0.081 0.824 28.4 0.4 ?
12 0.277 0.419 0.324 28.4 0.2 ?
13 0.386 0.234 0.125 9.8 0.2 ?
14 0.386 0.266 0.625 9.8 0.2 ?
15 0.614 0.734 0.375 9.8 0.3 ?
16 0.614 0.766 0.875 9.8 0.3 ?
17 0.723 0.581 0.676 28.4 0.0 ?
18 0.723 0.919 0.176 28.4 0.0 ?
19 0.806 0.503 0.486 33.6 0.0 ?
20 0.806 0.997 0.986 33.6 0.0 ?


_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_1_293k
_database_code_depnum_ccdc_archive 'CCDC 1985214'
loop_
_audit_author_name
_audit_author_address
'Bo-Kai Ling'
;Xian Jiaotong University 
China
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 Dy F O8, 2(C5 H9 O2), 4(C H6 N3)'
_chemical_formula_sum            'C34 H78 Dy F N12 O12'
_chemical_formula_weight         1028.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7637(6)
_cell_length_b                   13.2461(4)
_cell_length_c                   22.5542(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.957(2)
_cell_angle_gamma                90
_cell_volume                     5306.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67434
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.051
_diffrn_reflns_theta_min         1.146
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8852
_reflns_number_total             12663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         12663
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²+2.8137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1420
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O11A-C15
 2.5 with sigma of 0.02
 O11A-C26 = O9A-C26
 1.3 with sigma of 0.02
 O9A-C26
 1.1 with sigma of 0.02
 O9A-O11A
 2 with sigma of 0.02
 O11A-C26
 1.1 with sigma of 0.02
3. Rigid bond restraints
 C23, C31, C24, C13, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, O9A, O11A, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C26 \\sim C15 \\sim C25 \\sim C19: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O9A \\sim C26 \\sim O11A \\sim C19 \\sim C15 \\sim C25: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C15 \\sim O9 \\sim C10 \\sim O11 \\sim C19 \\sim C25 \\sim C26 \\sim O9A \\sim
O11A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C38 \\sim C37 \\sim C39 \\sim C12 \\sim C36 \\sim C35 \\sim C5: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C31 \\sim C24 \\sim C13 \\sim C23 \\sim C1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C1AA \\sim C23 \\sim C0AA \\sim C31 \\sim C13 \\sim C2AA \\sim C24 \\sim C1:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O11A \\sim O9A \\sim C26: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Fixed Sof: O9(0.75) O11(0.75) H10A(0.25) H10B(0.25) H10C(0.25) C23(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 H26A(0.75) H26B(0.75) H26C(0.75) C27(0.75) H27A(0.75) H27B(0.75) H27C(0.75)
 C29(0.75) H29A(0.75) H29B(0.75) H29C(0.75) C30(0.75) H30A(0.75) H30B(0.75)
 H30C(0.75) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.25) H32A(0.25)
 H32B(0.25) H32C(0.25) C33(0.25) H33A(0.25) H33B(0.25) H33C(0.25) C34(0.25)
 H34A(0.25) H34B(0.25) H34C(0.25) C37(0.33333) H37A(0.33333) H37B(0.33333)
 H37C(0.33333) C38(0.33333) H38A(0.33333) H38B(0.33333) H38C(0.33333)
 C39(0.33333) H39A(0.33333) H39B(0.33333) H39C(0.33333) O9A(0.25) O11A(0.25)
 C2AA(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5)
 H1AC(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5)
6.a Rotating group:
 N8(H8A,H8B)
6.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B),
 N7(H7A,H7B), N9(H9A,H9B), N10(H10D,H10E), N11(H11A,H11B), N12(H12A,H12B)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C2AA(H2AA,H2AB,H2AC), C1AA(H1AA,H1AB,
 H1AC), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.15406(2) 0.92977(2) 0.65464(2) 0.04174(8) Uani 1 1 d . . . . .
F1 F 0.05079(14) 0.99878(19) 0.68924(12) 0.0574(6) Uani 1 1 d . . . . .
O1 O 0.29093(17) 0.8962(2) 0.65013(14) 0.0556(7) Uani 1 1 d . . . . .
O2 O 0.22904(18) 0.9036(3) 0.56600(14) 0.0569(8) Uani 1 1 d . . . . .
O3 O 0.1719(2) 0.7477(2) 0.64853(15) 0.0617(8) Uani 1 1 d . . . . .
O4 O 0.07848(18) 0.8133(2) 0.59706(15) 0.0590(8) Uani 1 1 d . . . . .
O5 O 0.19728(18) 0.9782(3) 0.75327(14) 0.0623(8) Uani 1 1 d . . . . .
O6 O 0.20356(19) 1.0950(2) 0.63781(16) 0.0586(8) Uani 1 1 d . . . . .
O7 O 0.1258(2) 0.8436(3) 0.75355(15) 0.0646(9) Uani 1 1 d . . . . .
O8 O 0.10839(19) 1.0541(2) 0.57842(15) 0.0571(8) Uani 1 1 d . . . . .
O9 O 0.5365(3) 0.3890(4) 0.6977(2) 0.0665(13) Uani 0.75 1 d . U P A 1
O10 O 0.2516(2) 1.5017(3) 0.84820(19) 0.0824(11) Uani 1 1 d . . . . .
O11 O 0.5033(3) 0.2505(3) 0.6500(2) 0.0637(12) Uani 0.75 1 d . U P A 1
N1 N 0.0805(2) 0.9731(3) 0.38036(19) 0.0683(11) Uani 1 1 d . . . . .
H1A H 0.1154 0.9920 0.3568 0.082 Uiso 1 1 calc R . . . .
H1B H 0.0341 0.9776 0.3694 0.082 Uiso 1 1 calc R . . . .
N2 N 0.3514(3) 0.7710(3) 0.7430(2) 0.0760(13) Uani 1 1 d . . . . .
H2A H 0.3914 0.7983 0.7577 0.091 Uiso 1 1 calc R . . . .
H2B H 0.3310 0.7951 0.7111 0.091 Uiso 1 1 calc R . . . .
N3 N 0.3523(2) 0.6552(4) 0.8180(2) 0.0726(12) Uani 1 1 d . . . . .
H3A H 0.3923 0.6822 0.8329 0.087 Uiso 1 1 calc R . . . .
H3B H 0.3324 0.6038 0.8350 0.087 Uiso 1 1 calc R . . . .
N4 N 0.1692(2) 0.9311(3) 0.4494(2) 0.0610(11) Uani 1 1 d . . . . .
H4A H 0.2038 0.9500 0.4256 0.073 Uiso 1 1 calc R . . . .
H4B H 0.1813 0.9079 0.4839 0.073 Uiso 1 1 calc R . . . .
N5 N 0.0446(2) 0.9084(3) 0.4691(2) 0.0622(10) Uani 1 1 d . . . . .
H5A H 0.0560 0.8848 0.5036 0.075 Uiso 1 1 calc R . . . .
H5B H -0.0018 0.9129 0.4580 0.075 Uiso 1 1 calc R . . . .
C1 C 0.2896(2) 0.8884(3) 0.5941(2) 0.0514(10) Uani 1 1 d . U . . .
N6 N 0.3555(3) 1.0226(3) 0.7546(2) 0.0726(12) Uani 1 1 d . . . . .
H6A H 0.3782 0.9869 0.7813 0.087 Uiso 1 1 calc R . . . .
H6B H 0.3076 1.0169 0.7493 0.087 Uiso 1 1 calc R . . . .
C2 C 0.1170(3) 0.7374(3) 0.6127(2) 0.0548(11) Uani 1 1 d . . . . .
C3 C 0.0983(3) 0.9376(3) 0.4332(2) 0.0500(10) Uani 1 1 d . . . . .
N7 N 0.4672(3) 1.0930(4) 0.7311(3) 0.0921(17) Uani 1 1 d . . . . .
H7A H 0.4896 1.0571 0.7578 0.110 Uiso 1 1 calc R . . . .
H7B H 0.4926 1.1342 0.7098 0.110 Uiso 1 1 calc R . . . .
N8 N 0.3604(3) 1.1419(3) 0.6806(2) 0.0791(13) Uani 1 1 d . . . . .
H8A H 0.3883 1.1423 0.6492 0.095 Uiso 1 1 d GR . . . .
H8B H 0.3160 1.1192 0.6701 0.095 Uiso 1 1 d GR . . . .
N9 N -0.1236(3) 0.7005(4) 0.7450(3) 0.1008(19) Uani 1 1 d . . . . .
H9A H -0.1617 0.7347 0.7324 0.121 Uiso 1 1 calc R . . . .
H9B H -0.1292 0.6388 0.7559 0.121 Uiso 1 1 calc R . . . .
C4 C 0.1640(3) 0.9083(4) 0.7810(2) 0.0568(11) Uani 1 1 d . . . . .
N10 N 0.2592(3) 0.6497(4) 0.7472(2) 0.0809(14) Uani 1 1 d . . . . .
H10D H 0.2381 0.6732 0.7155 0.097 Uiso 1 1 calc R . . . .
H10E H 0.2401 0.5983 0.7648 0.097 Uiso 1 1 calc R . . . .
N11 N 0.0019(3) 0.6925(4) 0.7689(2) 0.0860(14) Uani 1 1 d . . . . .
H11A H 0.0451 0.7216 0.7718 0.103 Uiso 1 1 calc R . . . .
H11B H -0.0031 0.6307 0.7799 0.103 Uiso 1 1 calc R . . . .
N12 N -0.0493(3) 0.8366(3) 0.7310(2) 0.0851(16) Uani 1 1 d . . . . .
H12A H -0.0062 0.8659 0.7338 0.102 Uiso 1 1 calc R . . . .
H12B H -0.0877 0.8691 0.7172 0.102 Uiso 1 1 calc R . . . .
C5 C 0.1595(3) 1.1159(3) 0.5948(2) 0.0559(11) Uani 1 1 d . U . . .
C6 C 0.3213(3) 0.6926(4) 0.7690(2) 0.0616(12) Uani 1 1 d . . . . .
C7 C 0.3933(3) 1.0847(4) 0.7226(3) 0.0639(13) Uani 1 1 d . . . . .
C8 C -0.0565(3) 0.7426(4) 0.7477(2) 0.0657(13) Uani 1 1 d . . . . .
C9 C 0.1681(3) 0.9064(4) 0.8487(2) 0.0672(14) Uani 1 1 d . . . . .
C10 C 0.5067(3) 0.3432(5) 0.6544(3) 0.0796(16) Uani 1 1 d . U . . .
H10A H 0.5255 0.2818 0.6376 0.119 Uiso 0.25 1 calc GR . P A 2
H10B H 0.4699 0.3276 0.6837 0.119 Uiso 0.25 1 calc GR . P A 2
H10C H 0.5475 0.3800 0.6725 0.119 Uiso 0.25 1 calc GR . P A 2
C11 C 0.0995(4) 0.6324(4) 0.5887(3) 0.0721(15) Uani 1 1 d . . . . .
C12 C 0.1671(3) 1.2157(4) 0.5622(3) 0.0765(15) Uani 1 1 d . U . . .
C13 C 0.3615(3) 0.8619(5) 0.5617(3) 0.0753(14) Uani 1 1 d . U . . .
O12 O 0.1964(3) 1.3708(4) 0.8120(4) 0.160(3) Uani 1 1 d . . . . .
C14 C 0.2517(3) 1.4112(5) 0.8340(3) 0.0757(15) Uani 1 1 d . . . . .
C15 C 0.4696(6) 0.4087(7) 0.6046(4) 0.117(2) Uani 1 1 d D U . . .
C16 C 0.3222(4) 1.3466(5) 0.8432(3) 0.0859(19) Uani 1 1 d . . . . .
C17 C 0.0916(5) 0.5611(4) 0.6400(3) 0.102(2) Uani 1 1 d . . . . .
H17A H 0.1391 0.5548 0.6605 0.153 Uiso 1 1 calc GR . . . .
H17B H 0.0759 0.4961 0.6255 0.153 Uiso 1 1 calc GR . . . .
H17C H 0.0547 0.5868 0.6667 0.153 Uiso 1 1 calc GR . . . .
C18 C 0.0301(5) 0.6347(6) 0.5512(4) 0.136(4) Uani 1 1 d . . . . .
H18A H -0.0109 0.6606 0.5739 0.203 Uiso 1 1 calc GR . . . .
H18B H 0.0183 0.5675 0.5380 0.203 Uiso 1 1 calc GR . . . .
H18C H 0.0379 0.6774 0.5175 0.203 Uiso 1 1 calc GR . . . .
C19 C 0.4399(6) 0.3472(8) 0.5542(4) 0.141(3) Uani 1 1 d . U . . .
H19A H 0.4803 0.3101 0.5368 0.212 Uiso 1 1 calc GR . . . .
H19B H 0.4173 0.3908 0.5249 0.212 Uiso 1 1 calc GR . . . .
H19C H 0.4027 0.3008 0.5684 0.212 Uiso 1 1 calc GR . . . .
C20 C 0.1704(6) 0.6004(6) 0.5517(4) 0.129(3) Uani 1 1 d . . . . .
H20A H 0.1773 0.6475 0.5199 0.194 Uiso 1 1 calc GR . . . .
H20B H 0.1626 0.5340 0.5356 0.194 Uiso 1 1 calc GR . . . .
H20C H 0.2144 0.6002 0.5770 0.194 Uiso 1 1 calc GR . . . .
C21 C 0.3037(5) 1.2366(6) 0.8520(5) 0.147(4) Uani 1 1 d . . . . .
H21A H 0.2813 1.2275 0.8900 0.220 Uiso 1 1 calc GR . . . .
H21B H 0.3489 1.1972 0.8500 0.220 Uiso 1 1 calc GR . . . .
H21C H 0.2690 1.2150 0.8214 0.220 Uiso 1 1 calc GR . . . .
C22 C 0.3711(6) 1.3638(8) 0.7919(6) 0.177(5) Uani 1 1 d . . . . .
H22A H 0.3435 1.3492 0.7559 0.266 Uiso 1 1 calc GR . . . .
H22B H 0.4143 1.3204 0.7948 0.266 Uiso 1 1 calc GR . . . .
H22C H 0.3872 1.4329 0.7915 0.266 Uiso 1 1 calc GR . . . .
C23 C 0.3509(9) 0.8678(14) 0.4955(7) 0.095(4) Uani 0.5 1 d . U P B 1
H23A H 0.3170 0.8155 0.4825 0.143 Uiso 0.5 1 calc GR . P B 1
H23B H 0.3986 0.8591 0.4768 0.143 Uiso 0.5 1 calc GR . P B 1
H23C H 0.3303 0.9325 0.4849 0.143 Uiso 0.5 1 calc GR . P B 1
C24 C 0.3870(9) 0.7577(13) 0.5832(8) 0.104(4) Uani 0.5 1 d . U P B 1
H24A H 0.4002 0.7610 0.6246 0.157 Uiso 0.5 1 calc GR . P B 1
H24B H 0.4301 0.7366 0.5612 0.157 Uiso 0.5 1 calc GR . P B 1
H24C H 0.3469 0.7100 0.5773 0.157 Uiso 0.5 1 calc GR . P B 1
C25 C 0.3995(7) 0.4566(9) 0.6298(5) 0.176(5) Uani 1 1 d . U . . .
H25A H 0.3666 0.4048 0.6438 0.264 Uiso 1 1 calc GR . . . .
H25B H 0.3741 0.4951 0.5994 0.264 Uiso 1 1 calc GR . . . .
H25C H 0.4135 0.5004 0.6621 0.264 Uiso 1 1 calc GR . . . .
C26 C 0.5137(7) 0.4983(8) 0.5905(5) 0.174(3) Uani 1 1 d D U . . .
H26A H 0.5172 0.5412 0.6247 0.261 Uiso 0.75 1 calc GR . P C 1
H26B H 0.4895 0.5343 0.5585 0.261 Uiso 0.75 1 calc GR . P C 1
H26C H 0.5633 0.4784 0.5789 0.261 Uiso 0.75 1 calc GR . P C 1
C27 C 0.2523(8) 0.9269(11) 0.8681(5) 0.131(5) Uani 0.75 1 d . . P D 2
H27A H 0.2846 0.8791 0.8491 0.197 Uiso 0.75 1 calc GR . P D 2
H27B H 0.2574 0.9200 0.9104 0.197 Uiso 0.75 1 calc GR . P D 2
H27C H 0.2663 0.9941 0.8567 0.197 Uiso 0.75 1 calc GR . P D 2
C28 C 0.3635(6) 1.3862(8) 0.8977(5) 0.168(5) Uani 1 1 d . . . . .
H28A H 0.3769 1.4557 0.8916 0.252 Uiso 1 1 calc GR . . . .
H28B H 0.4083 1.3472 0.9046 0.252 Uiso 1 1 calc GR . . . .
H28C H 0.3315 1.3810 0.9314 0.252 Uiso 1 1 calc GR . . . .
C29 C 0.1176(11) 0.9856(16) 0.8711(6) 0.193(10) Uani 0.75 1 d . . P D 2
H29A H 0.1054 1.0320 0.8396 0.289 Uiso 0.75 1 calc GR . P D 2
H29B H 0.1422 1.0212 0.9030 0.289 Uiso 0.75 1 calc GR . P D 2
H29C H 0.0722 0.9552 0.8852 0.289 Uiso 0.75 1 calc GR . P D 2
C30 C 0.1546(10) 0.7999(9) 0.8728(4) 0.143(5) Uani 0.75 1 d . . P D 2
H30A H 0.1056 0.7770 0.8604 0.214 Uiso 0.75 1 calc GR . P D 2
H30B H 0.1577 0.8011 0.9154 0.214 Uiso 0.75 1 calc GR . P D 2
H30C H 0.1921 0.7549 0.8579 0.214 Uiso 0.75 1 calc GR . P D 2
C31 C 0.4217(8) 0.9410(15) 0.5829(9) 0.113(4) Uani 0.5 1 d . U P B 1
H31A H 0.4016 1.0078 0.5783 0.170 Uiso 0.5 1 calc GR . P B 1
H31B H 0.4661 0.9343 0.5594 0.170 Uiso 0.5 1 calc GR . P B 1
H31C H 0.4344 0.9293 0.6238 0.170 Uiso 0.5 1 calc GR . P B 1
C32 C 0.189(3) 1.011(2) 0.8729(11) 0.102(11) Uani 0.25 1 d . . P D 1
H32A H 0.2286 1.0393 0.8498 0.153 Uiso 0.25 1 calc GR . P D 1
H32B H 0.2057 1.0049 0.9135 0.153 Uiso 0.25 1 calc GR . P D 1
H32C H 0.1457 1.0543 0.8708 0.153 Uiso 0.25 1 calc GR . P D 1
C33 C 0.2287(15) 0.836(2) 0.8667(10) 0.075(6) Uani 0.25 1 d . . P D 1
H33A H 0.2202 0.7717 0.8483 0.113 Uiso 0.25 1 calc GR . P D 1
H33B H 0.2291 0.8286 0.9090 0.113 Uiso 0.25 1 calc GR . P D 1
H33C H 0.2763 0.8627 0.8545 0.113 Uiso 0.25 1 calc GR . P D 1
C34 C 0.0903(12) 0.868(2) 0.8727(8) 0.066(6) Uani 0.25 1 d . . P D 1
H34A H 0.0508 0.9122 0.8598 0.099 Uiso 0.25 1 calc GR . P D 1
H34B H 0.0922 0.8658 0.9153 0.099 Uiso 0.25 1 calc GR . P D 1
H34C H 0.0805 0.8009 0.8577 0.099 Uiso 0.25 1 calc GR . P D 1
C35 C 0.0970(5) 1.2812(5) 0.5794(4) 0.128(3) Uani 1 1 d . U . . .
H35A H 0.0517 1.2440 0.5711 0.192 Uiso 1 1 calc GR . . . .
H35B H 0.0967 1.3425 0.5567 0.192 Uiso 1 1 calc GR . . . .
H35C H 0.0998 1.2972 0.6209 0.192 Uiso 1 1 calc GR . . . .
C36 C 0.1476(5) 1.2006(6) 0.4932(4) 0.128(3) Uani 1 1 d . U . . .
H36A H 0.1818 1.1524 0.4767 0.193 Uiso 1 1 calc GR . . . .
H36B H 0.1525 1.2639 0.4730 0.193 Uiso 1 1 calc GR . . . .
H36C H 0.0969 1.1763 0.4887 0.193 Uiso 1 1 calc GR . . . .
C37 C 0.2365(10) 1.2684(12) 0.5727(10) 0.062(4) Uani 0.3333 1 d . U P E 2
H37A H 0.2420 1.2831 0.6143 0.092 Uiso 0.3333 1 calc GR . P E 2
H37B H 0.2363 1.3303 0.5506 0.092 Uiso 0.3333 1 calc GR . P E 2
H37C H 0.2778 1.2270 0.5604 0.092 Uiso 0.3333 1 calc GR . P E 2
C38 C 0.2505(13) 1.2291(19) 0.5466(12) 0.095(5) Uani 0.3333 1 d . U P E 3
H38A H 0.2810 1.2250 0.5821 0.142 Uiso 0.3333 1 calc GR . P E 3
H38B H 0.2575 1.2938 0.5283 0.142 Uiso 0.3333 1 calc GR . P E 3
H38C H 0.2651 1.1768 0.5196 0.142 Uiso 0.3333 1 calc GR . P E 3
C39 C 0.2111(12) 1.2943(14) 0.6115(11) 0.089(5) Uani 0.3333 1 d . U P E 1
H39A H 0.1741 1.3335 0.6319 0.133 Uiso 0.3333 1 calc GR . P E 1
H39B H 0.2442 1.3387 0.5907 0.133 Uiso 0.3333 1 calc GR . P E 1
H39C H 0.2396 1.2551 0.6397 0.133 Uiso 0.3333 1 calc GR . P E 1
O9A O 0.519(2) 0.567(2) 0.5490(11) 0.207(7) Uani 0.25 1 d D U P F 2
O11A O 0.564(2) 0.534(2) 0.6245(13) 0.214(7) Uani 0.25 1 d D U P F 2
C2AA C 0.4181(9) 0.8042(16) 0.5995(9) 0.112(5) Uani 0.5 1 d . U P B 2
H2AA H 0.4295 0.8421 0.6348 0.169 Uiso 0.5 1 calc GR . P B 2
H2AB H 0.4633 0.7940 0.5776 0.169 Uiso 0.5 1 calc GR . P B 2
H2AC H 0.3973 0.7400 0.6102 0.169 Uiso 0.5 1 calc GR . P B 2
C1AA C 0.3442(11) 0.8008(15) 0.5066(9) 0.125(5) Uani 0.5 1 d . U P B 2
H1AA H 0.3202 0.7387 0.5174 0.187 Uiso 0.5 1 calc GR . P B 2
H1AB H 0.3902 0.7864 0.4864 0.187 Uiso 0.5 1 calc GR . P B 2
H1AC H 0.3112 0.8387 0.4808 0.187 Uiso 0.5 1 calc GR . P B 2
C0AA C 0.3972(11) 0.9637(17) 0.5467(10) 0.130(5) Uani 0.5 1 d . U P B 2
H0AA H 0.3692 0.9948 0.5148 0.195 Uiso 0.5 1 calc GR . P B 2
H0AB H 0.4483 0.9534 0.5348 0.195 Uiso 0.5 1 calc GR . P B 2
H0AC H 0.3965 1.0067 0.5809 0.195 Uiso 0.5 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 F1 2.204(2) . ?
Dy1 O1 2.476(3) . ?
Dy1 O2 2.446(3) . ?
Dy1 O3 2.436(3) . ?
Dy1 O4 2.411(3) . ?
Dy1 O5 2.427(3) . ?
Dy1 O6 2.392(3) . ?
Dy1 O7 2.563(3) . ?
Dy1 O8 2.506(3) . ?
O1 C1 1.267(5) . ?
O2 C1 1.256(5) . ?
O3 C2 1.263(5) . ?
O4 C2 1.263(5) . ?
O5 C4 1.268(6) . ?
O6 C5 1.266(6) . ?
O7 C4 1.252(6) . ?
O8 C5 1.273(6) . ?
O9 C10 1.260(7) . ?
O10 C14 1.240(7) . ?
O11 C10 1.233(8) . ?
N1 C3 1.314(6) . ?
N2 C6 1.311(7) . ?
N3 C6 1.322(6) . ?
N4 C3 1.310(6) . ?
N5 C3 1.319(7) . ?
C1 C13 1.523(7) . ?
N6 C7 1.291(7) . ?
C2 C11 1.521(6) . ?
N7 C7 1.328(7) . ?
N8 C7 1.340(7) . ?
N9 C8 1.315(7) . ?
C4 C9 1.527(7) . ?
N10 C6 1.328(7) . ?
N11 C8 1.315(7) . ?
N12 C8 1.308(6) . ?
C5 C12 1.520(6) . ?
C9 C27 1.576(15) . ?
C9 C29 1.475(13) . ?
C9 C30 1.533(11) . ?
C9 C32 1.53(2) . ?
C9 C33 1.47(2) . ?
C9 C34 1.58(2) . ?
C10 C15 1.556(9) . ?
C11 C17 1.501(9) . ?
C11 C18 1.485(9) . ?
C11 C20 1.581(10) . ?
C12 C35 1.571(10) . ?
C12 C36 1.601(10) . ?
C12 C37 1.433(17) . ?
C12 C38 1.54(2) . ?
C12 C39 1.70(2) . ?
C13 C23 1.505(16) . ?
C13 C24 1.529(17) . ?
C13 C31 1.566(18) . ?
C13 C2AA 1.513(18) . ?
C13 C1AA 1.511(19) . ?
C13 C0AA 1.53(2) . ?
O12 C14 1.218(7) . ?
C14 C16 1.529(9) . ?
C15 C19 1.488(11) . ?
C15 C25 1.516(15) . ?
C15 C26 1.460(10) . ?
C16 C21 1.508(10) . ?
C16 C22 1.476(12) . ?
C16 C28 1.514(11) . ?
C26 O9A 1.305(12) . ?
C26 O11A 1.262(12) . ?

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
F1 Dy1 O1 155.93(10) . . ?
F1 Dy1 O2 144.71(10) . . ?
F1 Dy1 O3 122.69(11) . . ?
F1 Dy1 O4 89.82(10) . . ?
F1 Dy1 O5 79.54(11) . . ?
F1 Dy1 O6 89.26(11) . . ?
F1 Dy1 O7 72.56(11) . . ?
F1 Dy1 O8 73.05(11) . . ?
F1 Dy1 C1 165.29(11) . . ?
F1 Dy1 C2 107.80(12) . . ?
F1 Dy1 C5 80.89(12) . . ?
O1 Dy1 O7 99.35(11) . . ?
O1 Dy1 O8 113.39(11) . . ?
O1 Dy1 C1 26.45(12) . . ?
O1 Dy1 C2 92.74(13) . . ?
O1 Dy1 C5 95.53(12) . . ?
O2 Dy1 O1 52.56(10) . . ?
O2 Dy1 O7 139.95(11) . . ?
O2 Dy1 O8 72.96(11) . . ?
O2 Dy1 C1 26.13(12) . . ?
O2 Dy1 C2 73.85(13) . . ?
O2 Dy1 C5 73.08(13) . . ?
O3 Dy1 O1 72.01(11) . . ?
O3 Dy1 O2 74.94(12) . . ?
O3 Dy1 O7 68.64(11) . . ?
O3 Dy1 O8 130.73(11) . . ?
O3 Dy1 C1 70.74(13) . . ?
O3 Dy1 C2 26.84(12) . . ?
O3 Dy1 C5 146.60(13) . . ?
O4 Dy1 O1 113.65(11) . . ?
O4 Dy1 O2 76.98(12) . . ?
O4 Dy1 O3 53.67(10) . . ?
O4 Dy1 O5 145.85(11) . . ?
O4 Dy1 O7 93.91(12) . . ?
O4 Dy1 O8 83.12(11) . . ?
O4 Dy1 C1 94.97(13) . . ?
O4 Dy1 C2 26.83(12) . . ?
O4 Dy1 C5 109.03(13) . . ?
O5 Dy1 O1 77.84(11) . . ?
O5 Dy1 O2 128.20(11) . . ?
O5 Dy1 O3 105.91(11) . . ?
O5 Dy1 O7 51.96(11) . . ?
O5 Dy1 O8 123.29(11) . . ?
O5 Dy1 C1 103.51(12) . . ?
O5 Dy1 C2 128.36(13) . . ?
O5 Dy1 C5 101.24(14) . . ?
O6 Dy1 O1 78.12(11) . . ?
O6 Dy1 O2 78.08(12) . . ?
O6 Dy1 O3 148.05(12) . . ?
O6 Dy1 O4 134.69(11) . . ?
O6 Dy1 O5 78.00(12) . . ?
O6 Dy1 O7 128.60(12) . . ?
O6 Dy1 O8 53.50(11) . . ?
O6 Dy1 C1 77.49(13) . . ?
O6 Dy1 C2 150.04(13) . . ?
O6 Dy1 C5 26.62(13) . . ?
O7 Dy1 C1 120.82(12) . . ?
O7 Dy1 C2 80.79(12) . . ?
O7 Dy1 C5 144.75(13) . . ?
O8 Dy1 O7 145.48(12) . . ?
O8 Dy1 C1 93.68(12) . . ?
O8 Dy1 C2 107.19(12) . . ?
O8 Dy1 C5 26.90(12) . . ?
C2 Dy1 C1 81.83(14) . . ?
C2 Dy1 C5 130.32(15) . . ?
C5 Dy1 C1 84.39(13) . . ?
C1 O1 Dy1 93.1(3) . . ?
C1 O2 Dy1 94.8(3) . . ?
C2 O3 Dy1 92.6(3) . . ?
C2 O4 Dy1 93.7(3) . . ?
C4 O5 Dy1 96.7(3) . . ?
C5 O6 Dy1 95.6(3) . . ?
C4 O7 Dy1 90.7(3) . . ?
C5 O8 Dy1 90.1(3) . . ?
O1 C1 Dy1 60.5(2) . . ?
O1 C1 C13 119.7(4) . . ?
O2 C1 Dy1 59.1(2) . . ?
O2 C1 O1 119.5(4) . . ?
O2 C1 C13 120.9(4) . . ?
C13 C1 Dy1 177.7(4) . . ?
O3 C2 Dy1 60.6(2) . . ?
O3 C2 O4 120.0(4) . . ?
O3 C2 C11 118.5(4) . . ?
O4 C2 Dy1 59.5(2) . . ?
O4 C2 C11 121.4(4) . . ?
C11 C2 Dy1 178.0(4) . . ?
N1 C3 N5 119.8(5) . . ?
N4 C3 N1 119.5(5) . . ?
N4 C3 N5 120.7(5) . . ?
O5 C4 Dy1 57.3(2) . . ?
O5 C4 C9 119.4(5) . . ?
O7 C4 Dy1 63.4(3) . . ?
O7 C4 O5 120.7(5) . . ?
O7 C4 C9 119.9(5) . . ?
C9 C4 Dy1 175.2(4) . . ?
O6 C5 Dy1 57.8(2) . . ?
O6 C5 O8 120.7(4) . . ?
O6 C5 C12 120.1(5) . . ?
O8 C5 Dy1 63.0(2) . . ?
O8 C5 C12 119.2(5) . . ?
C12 C5 Dy1 176.8(4) . . ?
N2 C6 N3 120.3(5) . . ?
N2 C6 N10 121.0(5) . . ?
N3 C6 N10 118.7(5) . . ?
N6 C7 N7 119.6(5) . . ?
N6 C7 N8 122.1(5) . . ?
N7 C7 N8 118.2(5) . . ?
N11 C8 N9 120.8(5) . . ?
N12 C8 N9 118.9(6) . . ?
N12 C8 N11 120.3(5) . . ?
C4 C9 C27 107.7(6) . . ?
C4 C9 C30 111.4(6) . . ?
C4 C9 C32 110.4(11) . . ?
C4 C9 C34 108.8(8) . . ?
C29 C9 C4 108.1(7) . . ?
C29 C9 C27 111.2(11) . . ?
C29 C9 C30 115.7(11) . . ?
C30 C9 C27 102.3(9) . . ?
C32 C9 C34 112.3(18) . . ?
C33 C9 C4 107.9(10) . . ?
C33 C9 C32 107(2) . . ?
C33 C9 C34 109.8(15) . . ?
O9 C10 C15 117.3(6) . . ?
O11 C10 O9 124.1(6) . . ?
O11 C10 C15 118.5(6) . . ?
C2 C11 C20 105.8(5) . . ?
C17 C11 C2 108.8(5) . . ?
C17 C11 C20 108.9(6) . . ?
C18 C11 C2 110.3(5) . . ?
C18 C11 C17 111.3(7) . . ?
C18 C11 C20 111.4(7) . . ?
C5 C12 C35 106.5(5) . . ?
C5 C12 C36 110.0(5) . . ?
C5 C12 C38 107.8(9) . . ?
C5 C12 C39 105.1(7) . . ?
C35 C12 C36 98.6(6) . . ?
C35 C12 C39 81.8(9) . . ?
C36 C12 C39 143.1(8) . . ?
C37 C12 C5 115.3(8) . . ?
C37 C12 C35 111.9(10) . . ?
C37 C12 C36 113.1(10) . . ?
C38 C12 C35 139.7(11) . . ?
C38 C12 C36 89.1(11) . . ?
C1 C13 C24 107.7(7) . . ?
C1 C13 C31 105.9(8) . . ?
C1 C13 C0AA 104.9(8) . . ?
C23 C13 C1 111.9(7) . . ?
C23 C13 C24 113.1(10) . . ?
C23 C13 C31 109.9(11) . . ?
C24 C13 C31 108.1(11) . . ?
C2AA C13 C1 113.6(8) . . ?
C2AA C13 C0AA 107.2(12) . . ?
C1AA C13 C1 111.0(8) . . ?
C1AA C13 C2AA 108.5(11) . . ?
C1AA C13 C0AA 111.6(13) . . ?
O10 C14 C16 120.7(6) . . ?
O12 C14 O10 121.7(6) . . ?
O12 C14 C16 117.6(6) . . ?
C19 C15 C10 112.7(7) . . ?
C19 C15 C25 103.4(9) . . ?
C25 C15 C10 107.6(7) . . ?
C26 C15 C10 112.9(7) . . ?
C26 C15 C19 117.6(8) . . ?
C26 C15 C25 100.8(10) . . ?
C21 C16 C14 112.2(6) . . ?
C21 C16 C28 109.5(8) . . ?
C22 C16 C14 107.4(7) . . ?
C22 C16 C21 112.6(7) . . ?
C22 C16 C28 107.5(9) . . ?
C28 C16 C14 107.5(6) . . ?
O9A C26 C15 139.8(14) . . ?
O11A C26 C15 123.3(12) . . ?
O11A C26 O9A 96.9(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
