# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_4Dy
_database_code_depnum_ccdc_archive 'CCDC 2070822'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2022-01-26
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H25 Dy N3 O7 Zn, C F3 O3 S'
_chemical_formula_sum            'C28 H25 Dy F2 N3 O10 S Zn'
_chemical_formula_weight         861.44
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9468(19)
_cell_length_b                   12.324(2)
_cell_length_c                   13.388(3)
_cell_angle_alpha                95.288(2)
_cell_angle_beta                 95.851(2)
_cell_angle_gamma                96.332(2)
_cell_volume                     1613.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7727
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.989
_cell_measurement_theta_min      2.438
_shelx_estimated_absorpt_T_max   0.569
_shelx_estimated_absorpt_T_min   0.492
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1162 before and 0.0458 after correction. The Ratio of minimum to maximum transmission is 0.5446. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13560
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                5822
_reflns_number_total             7033
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.067
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+7.1982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O00A-H00A
 0.85 with sigma of 0.01
 C00K-C010
 1.4 with sigma of 0.002
 C1B-S6
 1.82 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C1B-F3 = C1B-F4 = C1B-F5
 1.33 with sigma of 0.02
 C20-H00A
 1.887173 with sigma of 0.02
 Dy01-H00A
 2.929296 with sigma of 0.02
 C1B-O7
 2.58 with sigma of 0.04
 C1B-O9
 2.57 with sigma of 0.04
 C1B-O8
 2.56 with sigma of 0.04
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.04
 S6-F3 \\sim S6-F4 \\sim S6-F5
 with sigma of 0.04
 C1B-F3 \\sim C1B-F4 \\sim C1B-F5
 with sigma of 0.02
 S6-O7 \\sim S6-O8 \\sim S6-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 C1B-O7 \\sim C1B-O8 \\sim C1B-O9
 with sigma of 0.04
 C1B-F5 \\sim C1C-F5A
 with sigma of 0.02
 C1B-F4 \\sim C1C-F4A
 with sigma of 0.02
 F3-S6 \\sim F3A-S6A
 with sigma of 0.04
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 F5-S6 \\sim F5A-S6A
 with sigma of 0.04
 C1B-O9 \\sim C1C-O9A
 with sigma of 0.04
 C1B-F3 \\sim C1C-F3A
 with sigma of 0.02
 O8-O9 \\sim O8A-O9A
 with sigma of 0.04
 C1B-S6 \\sim C1C-S6A
 with sigma of 0.02
 F3-F5 \\sim F3A-F5A
 with sigma of 0.04
 S6-O7 \\sim S6A-O7A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 S6-O8 \\sim S6A-O8A
 with sigma of 0.02
 F4-S6 \\sim F4A-S6A
 with sigma of 0.04
 S6-O9 \\sim S6A-O9A
 with sigma of 0.02
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 C1B-O7 \\sim C1C-O7A
 with sigma of 0.04
 O7-O9 \\sim O7A-O9A
 with sigma of 0.04
 C1B-O8 \\sim C1C-O8A
 with sigma of 0.04
3. Rigid bond restraints
 C2, C3, C1, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C1B \\sim F3 \\sim F4 \\sim F5 \\sim S6 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C1A) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 C1B, F3, F4, F5, S6, O7, O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S6, C1B, F3, F4, F5, O7, O8, O9, F3A, C1C, F4A, F5A, S6A, O7A, O8A, O9A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: C1(0.65) H1A(0.65) H1B(0.65) C1A(0.35) H1AA(0.35) H1AB(0.35)
 C1B(0.6) F3(0.6) F4(0.6) F5(0.6) S6(0.6) O7(0.6) O8(0.6) O9(0.6) C1C(0.4)
 F3A(0.4) F4A(0.4) F5A(0.4) S6A(0.4) O7A(0.4) O8A(0.4) O9A(0.4)
7.a Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C4(H4), C6(H6), C7(H7), C8(H8), C010(H010), C011(H011), C12(H12),
 C012(H012), C014(H014), C14(H14), C15(H15), C16(H16)
7.b X=CH2 refined with riding coordinates:
 C1(H1A,H1B), C1A(H1AA,H1AB)
7.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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
Dy01 Dy 0.64828(3) 0.61296(2) 0.48634(2) 0.03784(12) Uani 1 1 d D . . . .
Zn02 Zn 0.41776(8) 0.26375(7) 0.29858(6) 0.0449(2) Uani 1 1 d . . . . .
O00A O 0.8416(5) 0.7332(4) 0.4583(4) 0.0531(12) Uani 1 1 d D . . . .
H00A H 0.852(5) 0.750(4) 0.3987(10) 0.080 Uiso 1 1 d D U . . .
O0AA O 0.1815(5) 0.5063(4) 0.4405(4) 0.0552(13) Uani 1 1 d . . . . .
O1 O 0.4219(5) 0.2267(4) 0.4452(3) 0.0418(10) Uani 1 1 d . . . . .
O2 O 0.2608(5) 0.3393(4) 0.3486(4) 0.0500(12) Uani 1 1 d . . . . .
O3 O 0.5288(5) 0.4496(4) 0.4254(3) 0.0467(11) Uani 1 1 d . . . . .
O4 O 0.5129(5) 0.2945(4) 0.6274(4) 0.0507(12) Uani 1 1 d . . . . .
O6 O 0.7075(6) 0.5450(4) 0.3331(4) 0.0543(13) Uani 1 1 d . . . . .
N1 N 0.4712(8) 0.1143(6) 0.2613(5) 0.0637(18) Uani 1 1 d . . . . .
N2 N 0.3090(10) 0.2341(8) 0.1607(5) 0.086(3) Uani 1 1 d . . . . .
N5 N 0.5540(6) 0.3955(5) 0.3329(4) 0.0472(14) Uani 1 1 d . . . . .
C00J C 0.6473(8) 0.4525(6) 0.2931(5) 0.0457(15) Uani 1 1 d . . . . .
C00K C 0.6824(9) 0.4019(6) 0.1942(5) 0.058(2) Uani 1 1 d D . . . .
C00Z C 0.7350(13) 0.3069(9) 0.1844(9) 0.090(3) Uani 1 1 d . . . . .
H00Z H 0.747810 0.267856 0.240090 0.108 Uiso 1 1 calc R U . . .
C2 C 0.423(2) 0.0740(12) 0.1544(10) 0.133(6) Uani 1 1 d . U . . .
C3 C 0.3579(18) 0.1465(14) 0.1012(10) 0.132(5) Uani 1 1 d . U . . .
C4 C 0.2138(12) 0.2887(11) 0.1287(7) 0.096(4) Uani 1 1 d . . . . .
H4 H 0.173165 0.268525 0.062910 0.115 Uiso 1 1 calc R U . . .
C5 C 0.1642(10) 0.3773(9) 0.1842(7) 0.072(2) Uani 1 1 d . . . . .
C6 C 0.0819(13) 0.4460(12) 0.1337(8) 0.097(4) Uani 1 1 d . . . . .
H6 H 0.058783 0.431025 0.064322 0.117 Uiso 1 1 calc R U . . .
C7 C 0.0360(13) 0.5321(11) 0.1822(9) 0.097(4) Uani 1 1 d . . . . .
H7 H -0.017263 0.575456 0.145588 0.117 Uiso 1 1 calc R U . . .
C8 C 0.0655(10) 0.5576(9) 0.2841(8) 0.078(3) Uani 1 1 d . . . . .
H8 H 0.034446 0.618170 0.317007 0.094 Uiso 1 1 calc R U . . .
C9 C 0.1418(7) 0.4915(7) 0.3358(6) 0.0546(18) Uani 1 1 d . . . . .
C10 C 0.1926(7) 0.4005(7) 0.2898(6) 0.0544(19) Uani 1 1 d . . . . .
C010 C 0.6693(12) 0.4618(9) 0.1105(6) 0.090(3) Uani 1 1 d D . . . .
H010 H 0.641370 0.531413 0.117219 0.107 Uiso 1 1 calc R U . . .
C11 C 0.1415(9) 0.6015(7) 0.4960(8) 0.069(2) Uani 1 1 d . . . . .
H11A H 0.172970 0.602625 0.566335 0.103 Uiso 1 1 calc R U . . .
H11B H 0.044080 0.598274 0.487557 0.103 Uiso 1 1 calc R U . . .
H11C H 0.180851 0.666861 0.470926 0.103 Uiso 1 1 calc R U . . .
C011 C 0.7453(15) 0.3156(13) 0.0095(10) 0.114(5) Uani 1 1 d . . . . .
H011 H 0.758960 0.282444 -0.053335 0.137 Uiso 1 1 calc R U . . .
C12 C 0.5395(10) 0.0618(7) 0.3207(7) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.562709 -0.005258 0.294402 0.078 Uiso 1 1 calc R U . . .
C012 C 0.7711(17) 0.2656(12) 0.0915(11) 0.117(5) Uani 1 1 d . . . . .
H012 H 0.813854 0.202207 0.087242 0.140 Uiso 1 1 calc R U . . .
C13 C 0.5858(8) 0.0975(6) 0.4280(6) 0.0509(17) Uani 1 1 d . . . . .
C014 C 0.6984(15) 0.4162(16) 0.0172(8) 0.123(6) Uani 1 1 d . . . . .
H014 H 0.686097 0.453795 -0.039546 0.147 Uiso 1 1 calc R U . . .
C14 C 0.6894(9) 0.0487(7) 0.4756(7) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.726302 -0.007357 0.440491 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7382(9) 0.0824(8) 0.5742(8) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.809623 0.050094 0.604769 0.086 Uiso 1 1 calc R U . . .
C16 C 0.6830(8) 0.1636(7) 0.6289(7) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.716345 0.185545 0.695983 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5783(7) 0.2116(5) 0.5830(5) 0.0431(14) Uani 1 1 d . . . . .
C18 C 0.5254(7) 0.1797(5) 0.4829(5) 0.0427(14) Uani 1 1 d . . . . .
C19 C 0.5520(11) 0.3267(8) 0.7327(6) 0.072(3) Uani 1 1 d . . . . .
H19A H 0.648440 0.348491 0.744191 0.108 Uiso 1 1 calc R U . . .
H19B H 0.528669 0.266084 0.770385 0.108 Uiso 1 1 calc R U . . .
H19C H 0.505058 0.387236 0.754237 0.108 Uiso 1 1 calc R U . . .
C20 C 0.9176(9) 0.8187(7) 0.5276(7) 0.066(2) Uani 1 1 d D . . . .
H20A H 0.997636 0.846864 0.499488 0.099 Uiso 1 1 calc R U . . .
H20B H 0.943655 0.789868 0.590032 0.099 Uiso 1 1 calc R U . . .
H20C H 0.862432 0.876631 0.539964 0.099 Uiso 1 1 calc R U . . .
C1 C 0.444(4) -0.0254(18) 0.1155(17) 0.168(12) Uani 0.65 1 d . U P A 1
H1A H 0.412659 -0.049294 0.048280 0.202 Uiso 0.65 1 calc R U P A 1
H1B H 0.488588 -0.070997 0.155442 0.202 Uiso 0.65 1 calc R U P A 1
C1A C 0.293(7) 0.012(6) 0.145(4) 0.170(14) Uani 0.35 1 d . U P A 2
H1AA H 0.218572 0.038009 0.110441 0.203 Uiso 0.35 1 calc R U P A 2
H1AB H 0.281383 -0.054339 0.172222 0.203 Uiso 0.35 1 calc R U P A 2
C1B C 0.9381(18) 0.9457(13) 0.1772(11) 0.142(5) Uani 0.6 1 d D U P B 1
F3 F 1.046(2) 0.906(2) 0.147(2) 0.246(7) Uani 0.6 1 d D U P B 1
F4 F 0.991(3) 1.0154(15) 0.2495(14) 0.215(8) Uani 0.6 1 d D U P B 1
F5 F 0.895(2) 0.9942(16) 0.1024(13) 0.199(7) Uani 0.6 1 d D U P B 1
S6 S 0.8400(7) 0.8287(5) 0.2079(5) 0.096(2) Uani 0.6 1 d D U P B 1
O7 O 0.832(2) 0.7555(13) 0.1184(11) 0.155(6) Uani 0.6 1 d D U P B 1
O8 O 0.9298(15) 0.7939(14) 0.2853(10) 0.111(4) Uani 0.6 1 d D U P B 1
O9 O 0.7187(16) 0.8595(19) 0.238(2) 0.178(7) Uani 0.6 1 d D U P B 1
C1C C 0.881(3) 0.985(2) 0.203(2) 0.212(10) Uani 0.4 1 d D . P C 2
F3A F 0.981(4) 1.022(3) 0.160(4) 0.290(15) Uani 0.4 1 d D . P C 2
F4A F 0.897(5) 1.026(3) 0.294(2) 0.264(14) Uani 0.4 1 d D . P C 2
F5A F 0.773(3) 1.019(3) 0.169(3) 0.273(12) Uani 0.4 1 d D . P C 2
S6A S 0.856(2) 0.8406(15) 0.1967(12) 0.224(10) Uani 0.4 1 d D . P C 2
O7A O 0.980(4) 0.812(3) 0.168(3) 0.255(16) Uani 0.4 1 d D . P C 2
O8A O 0.834(4) 0.835(2) 0.2992(14) 0.180(12) Uani 0.4 1 d D . P C 2
O9A O 0.738(4) 0.811(3) 0.130(2) 0.280(17) Uani 0.4 1 d D . 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
Dy01 Dy01 3.8966(8) 2_666 y
Dy01 Zn02 3.2910(10) 2_666 y
Dy01 O00A 2.378(5) . y
Dy01 O0AA 2.541(5) 2_666 y
Dy01 O1 2.310(4) 2_666 y
Dy01 O2 2.298(5) 2_666 y
Dy01 O3 2.321(4) 2_666 y
Dy01 O3 2.260(4) . y
Dy01 O4 2.533(5) 2_666 y
Dy01 O6 2.301(5) . y
Zn02 O1 2.053(5) . y
Zn02 O2 2.043(5) . y
Zn02 N1 2.006(7) . y
Zn02 N2 2.023(7) . y
Zn02 N5 1.983(6) . y
O00A H00A 0.856(10) . ?
O00A C20 1.430(9) . ?
O0AA C9 1.406(10) . ?
O0AA C11 1.446(9) . ?
O1 C18 1.315(8) . ?
O2 C10 1.327(9) . ?
O3 N5 1.410(7) . ?
O4 C17 1.391(9) . ?
O4 C19 1.431(9) . ?
O6 C00J 1.272(8) . ?
N1 C2 1.483(13) . ?
N1 C12 1.263(12) . ?
N2 C3 1.440(15) . ?
N2 C4 1.282(14) . ?
N5 C00J 1.291(9) . ?
C00J C00K 1.502(10) . ?
C00K C00Z 1.335(13) . ?
C00K C010 1.399(2) . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.396(15) . ?
C2 C3 1.37(2) . ?
C2 C1 1.33(2) . ?
C2 C1A 1.42(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.425(16) . ?
C5 C6 1.411(15) . ?
C5 C10 1.410(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.341(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.361(12) . ?
C9 C10 1.398(12) . ?
C010 H010 0.9300 . ?
C010 C014 1.394(15) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C011 H011 0.9300 . ?
C011 C012 1.32(2) . ?
C011 C014 1.37(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.475(12) . ?
C012 H012 0.9300 . ?
C13 C14 1.379(12) . ?
C13 C18 1.420(10) . ?
C014 H014 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.369(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(11) . ?
C17 C18 1.392(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C1A H1AA 0.9300 . ?
C1A H1AB 0.9300 . ?
C1B F3 1.316(13) . ?
C1B F4 1.262(12) . ?
C1B F5 1.276(12) . ?
C1B S6 1.756(14) . ?
S6 O7 1.421(10) . ?
S6 O8 1.426(10) . ?
S6 O9 1.390(11) . ?
C1C F3A 1.258(16) . ?
C1C F4A 1.264(16) . ?
C1C F5A 1.251(16) . ?
C1C S6A 1.76(2) . ?
S6A O7A 1.403(15) . ?
S6A O8A 1.419(14) . ?
S6A O9A 1.393(15) . ?

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
Zn02 Dy01 Dy01 87.180(19) 2_666 2_666 y
O00A Dy01 Dy01 172.80(13) . 2_666 y
O00A Dy01 Zn02 99.10(13) . 2_666 y
O00A Dy01 O0AA 85.89(18) . 2_666 y
O00A Dy01 O4 93.01(18) . 2_666 y
O0AA Dy01 Dy01 89.83(12) 2_666 2_666 y
O0AA Dy01 Zn02 97.51(13) 2_666 2_666 y
O1 Dy01 Dy01 104.20(11) 2_666 2_666 y
O1 Dy01 Zn02 38.17(11) 2_666 2_666 y
O1 Dy01 O00A 82.97(17) 2_666 . y
O1 Dy01 O0AA 130.50(17) 2_666 2_666 y
O1 Dy01 O3 76.90(16) 2_666 2_666 y
O1 Dy01 O4 63.22(16) 2_666 2_666 y
O2 Dy01 Dy01 101.92(13) 2_666 2_666 y
O2 Dy01 Zn02 37.89(13) 2_666 2_666 y
O2 Dy01 O00A 81.28(18) 2_666 . y
O2 Dy01 O0AA 63.10(18) 2_666 2_666 y
O2 Dy01 O1 67.57(17) 2_666 2_666 y
O2 Dy01 O3 77.69(18) 2_666 2_666 y
O2 Dy01 O4 130.79(17) 2_666 2_666 y
O2 Dy01 O6 140.97(19) 2_666 . y
O3 Dy01 Dy01 31.24(11) 2_666 2_666 y
O3 Dy01 Dy01 32.19(11) . 2_666 y
O3 Dy01 Zn02 119.25(11) . 2_666 y
O3 Dy01 Zn02 56.06(11) 2_666 2_666 y
O3 Dy01 O00A 155.15(17) 2_666 . y
O3 Dy01 O00A 141.16(17) . . y
O3 Dy01 O0AA 96.15(18) 2_666 2_666 y
O3 Dy01 O0AA 83.38(19) . 2_666 y
O3 Dy01 O1 130.97(17) . 2_666 y
O3 Dy01 O2 125.12(18) . 2_666 y
O3 Dy01 O3 63.42(19) . 2_666 y
O3 Dy01 O4 90.80(18) 2_666 2_666 y
O3 Dy01 O4 88.69(18) . 2_666 y
O3 Dy01 O6 66.91(16) . . y
O4 Dy01 Dy01 89.72(12) 2_666 2_666 y
O4 Dy01 Zn02 96.67(12) 2_666 2_666 y
O4 Dy01 O0AA 165.77(17) 2_666 2_666 y
O6 Dy01 Dy01 98.88(12) . 2_666 y
O6 Dy01 Zn02 173.65(12) . 2_666 y
O6 Dy01 O00A 74.97(18) . . y
O6 Dy01 O0AA 84.5(2) . 2_666 y
O6 Dy01 O1 137.17(18) . 2_666 y
O6 Dy01 O3 129.87(16) . 2_666 y
O6 Dy01 O4 81.56(19) . 2_666 y
O1 Zn02 Dy01 44.05(13) . 2_666 y
O2 Zn02 Dy01 43.69(13) . 2_666 y
O2 Zn02 O1 77.45(19) . . y
N1 Zn02 Dy01 132.3(2) . 2_666 y
N1 Zn02 O1 88.3(3) . . y
N1 Zn02 O2 141.6(3) . . y
N1 Zn02 N2 82.4(3) . . y
N2 Zn02 Dy01 132.0(3) . 2_666 y
N2 Zn02 O1 143.6(3) . . y
N2 Zn02 O2 88.3(3) . . y
N5 Zn02 Dy01 72.81(16) . 2_666 y
N5 Zn02 O1 93.8(2) . . y
N5 Zn02 O2 94.4(2) . . y
N5 Zn02 N1 122.2(3) . . y
N5 Zn02 N2 120.9(3) . . y
Dy01 O00A H00A 120.0(18) . . ?
C20 O00A Dy01 127.6(5) . . ?
C20 O00A H00A 107.1(18) . . ?
C9 O0AA Dy01 118.3(4) . 2_666 ?
C9 O0AA C11 116.8(6) . . ?
C11 O0AA Dy01 123.9(5) . 2_666 ?
Zn02 O1 Dy01 97.78(18) . 2_666 ?
C18 O1 Dy01 125.7(4) . 2_666 ?
C18 O1 Zn02 118.1(4) . . ?
Zn02 O2 Dy01 98.42(19) . 2_666 ?
C10 O2 Dy01 126.8(5) . 2_666 ?
C10 O2 Zn02 120.5(5) . . ?
Dy01 O3 Dy01 116.58(19) . 2_666 ?
N5 O3 Dy01 120.4(4) . . ?
N5 O3 Dy01 122.7(3) . 2_666 ?
C17 O4 Dy01 117.8(4) . 2_666 ?
C17 O4 C19 116.7(6) . . ?
C19 O4 Dy01 125.3(5) . 2_666 ?
C00J O6 Dy01 117.9(4) . . ?
C2 N1 Zn02 111.6(7) . . ?
C12 N1 Zn02 124.3(6) . . ?
C12 N1 C2 124.0(8) . . ?
C3 N2 Zn02 110.6(7) . . ?
C4 N2 Zn02 125.0(7) . . ?
C4 N2 C3 124.4(9) . . ?
O3 N5 Zn02 108.4(4) . . ?
C00J N5 Zn02 140.0(5) . . ?
C00J N5 O3 111.0(5) . . ?
O6 C00J N5 123.7(6) . . ?
O6 C00J C00K 121.0(6) . . ?
N5 C00J C00K 115.3(6) . . ?
C00Z C00K C00J 123.0(7) . . ?
C00Z C00K C010 118.8(9) . . ?
C010 C00K C00J 118.0(7) . . ?
C00K C00Z H00Z 119.6 . . ?
C00K C00Z C012 120.8(12) . . ?
C012 C00Z H00Z 119.6 . . ?
C3 C2 N1 114.8(10) . . ?
C3 C2 C1A 85(3) . . ?
C1 C2 N1 121.2(16) . . ?
C1 C2 C3 124.0(15) . . ?
C1A C2 N1 112(3) . . ?
C2 C3 N2 115.8(11) . . ?
N2 C4 H4 116.9 . . ?
N2 C4 C5 126.2(8) . . ?
C5 C4 H4 116.9 . . ?
C6 C5 C4 120.1(9) . . ?
C10 C5 C4 123.0(9) . . ?
C10 C5 C6 116.9(10) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.3(10) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(10) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.8(11) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 O0AA 125.1(9) . . ?
C8 C9 C10 123.4(9) . . ?
C10 C9 O0AA 111.5(6) . . ?
O2 C10 C5 124.1(8) . . ?
O2 C10 C9 118.0(7) . . ?
C9 C10 C5 117.9(8) . . ?
C00K C010 H010 120.3 . . ?
C014 C010 C00K 119.4(12) . . ?
C014 C010 H010 120.3 . . ?
O0AA C11 H11A 109.5 . . ?
O0AA C11 H11B 109.5 . . ?
O0AA C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C012 C011 H011 120.0 . . ?
C012 C011 C014 120.0(11) . . ?
C014 C011 H011 120.0 . . ?
N1 C12 H12 117.1 . . ?
N1 C12 C13 125.7(7) . . ?
C13 C12 H12 117.1 . . ?
C00Z C012 H012 119.6 . . ?
C011 C012 C00Z 120.8(13) . . ?
C011 C012 H012 119.6 . . ?
C14 C13 C12 118.8(7) . . ?
C14 C13 C18 119.8(8) . . ?
C18 C13 C12 121.5(7) . . ?
C010 C014 H014 120.2 . . ?
C011 C014 C010 119.6(13) . . ?
C011 C014 H014 120.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(8) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.1(8) . . ?
C17 C16 H16 120.4 . . ?
O4 C17 C18 112.3(6) . . ?
C16 C17 O4 126.0(7) . . ?
C16 C17 C18 121.7(7) . . ?
O1 C18 C13 123.9(7) . . ?
O1 C18 C17 118.2(6) . . ?
C17 C18 C13 117.9(7) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O00A C20 H20A 109.5 . . ?
O00A C20 H20B 109.5 . . ?
O00A C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C2 C1A H1AA 120.0 . . ?
C2 C1A H1AB 120.0 . . ?
H1AA C1A H1AB 120.0 . . ?
F3 C1B S6 102.6(13) . . ?
F4 C1B F3 101.6(18) . . ?
F4 C1B F5 110.2(15) . . ?
F4 C1B S6 117.0(13) . . ?
F5 C1B F3 103.1(18) . . ?
F5 C1B S6 119.2(14) . . ?
O7 S6 C1B 102.4(10) . . ?
O7 S6 O8 109.8(10) . . ?
O8 S6 C1B 101.2(8) . . ?
O9 S6 C1B 108.5(10) . . ?
O9 S6 O7 117.4(13) . . ?
O9 S6 O8 115.4(12) . . ?
F3A C1C F4A 109(2) . . ?
F3A C1C S6A 114(2) . . ?
F4A C1C S6A 109.6(19) . . ?
F5A C1C F3A 112(2) . . ?
F5A C1C F4A 103(2) . . ?
F5A C1C S6A 109(2) . . ?
O7A S6A C1C 102.3(15) . . ?
O7A S6A O8A 117.5(18) . . ?
O8A S6A C1C 96.1(14) . . ?
O9A S6A C1C 104.0(17) . . ?
O9A S6A O7A 118.8(19) . . ?
O9A S6A O8A 113.2(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy01 O0AA C9 C8 -171.4(7) 2_666 . . . ?
Dy01 O0AA C9 C10 7.6(8) 2_666 . . . ?
Dy01 O1 C18 C13 -164.2(5) 2_666 . . . ?
Dy01 O1 C18 C17 16.3(8) 2_666 . . . ?
Dy01 O2 C10 C5 166.0(6) 2_666 . . . ?
Dy01 O2 C10 C9 -16.3(9) 2_666 . . . ?
Dy01 O3 N5 Zn02 -0.8(6) 2_666 . . . ?
Dy01 O3 N5 Zn02 -174.4(2) . . . . ?
Dy01 O3 N5 C00J 172.6(5) 2_666 . . . ?
Dy01 O3 N5 C00J -1.0(8) . . . . ?
Dy01 O4 C17 C16 169.7(6) 2_666 . . . ?
Dy01 O4 C17 C18 -10.4(7) 2_666 . . . ?
Dy01 O6 C00J N5 0.9(10) . . . . ?
Dy01 O6 C00J C00K -178.9(5) . . . . ?
Zn02 O1 C18 C13 -39.3(8) . . . . ?
Zn02 O1 C18 C17 141.3(5) . . . . ?
Zn02 O2 C10 C5 35.3(10) . . . . ?
Zn02 O2 C10 C9 -147.0(5) . . . . ?
Zn02 N1 C2 C3 3(2) . . . . ?
Zn02 N1 C2 C1 -177(2) . . . . ?
Zn02 N1 C2 C1A -91(3) . . . . ?
Zn02 N1 C12 C13 3.3(13) . . . . ?
Zn02 N2 C3 C2 25(2) . . . . ?
Zn02 N2 C4 C5 -2(2) . . . . ?
Zn02 N5 C00J O6 170.2(6) . . . . ?
Zn02 N5 C00J C00K -10.0(12) . . . . ?
O0AA C9 C10 O2 3.9(9) . . . . ?
O0AA C9 C10 C5 -178.2(7) . . . . ?
O3 N5 C00J O6 0.0(11) . . . . ?
O3 N5 C00J C00K 179.8(6) . . . . ?
O4 C17 C18 O1 -2.2(8) . . . . ?
O4 C17 C18 C13 178.3(6) . . . . ?
O6 C00J C00K C00Z 117.0(10) . . . . ?
O6 C00J C00K C010 -57.8(12) . . . . ?
N1 C2 C3 N2 -18(3) . . . . ?
N1 C12 C13 C14 -162.1(9) . . . . ?
N1 C12 C13 C18 18.5(13) . . . . ?
N2 C4 C5 C6 165.5(13) . . . . ?
N2 C4 C5 C10 -15(2) . . . . ?
N5 C00J C00K C00Z -62.8(12) . . . . ?
N5 C00J C00K C010 122.4(9) . . . . ?
C00J C00K C00Z C012 -177.3(11) . . . . ?
C00J C00K C010 C014 -178.7(10) . . . . ?
C00K C00Z C012 C011 -5(2) . . . . ?
C00K C010 C014 C011 -3(2) . . . . ?
C00Z C00K C010 C014 6.3(17) . . . . ?
C2 N1 C12 C13 -178.2(12) . . . . ?
C3 N2 C4 C5 -178.6(14) . . . . ?
C4 N2 C3 C2 -158.3(16) . . . . ?
C4 C5 C6 C7 -178.1(13) . . . . ?
C4 C5 C10 O2 -4.1(15) . . . . ?
C4 C5 C10 C9 178.2(10) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C5 C10 O2 175.4(9) . . . . ?
C6 C5 C10 C9 -2.3(13) . . . . ?
C6 C7 C8 C9 -1.1(19) . . . . ?
C7 C8 C9 O0AA 179.8(9) . . . . ?
C7 C8 C9 C10 1.0(15) . . . . ?
C8 C9 C10 O2 -177.1(8) . . . . ?
C8 C9 C10 C5 0.7(12) . . . . ?
C10 C5 C6 C7 2.3(18) . . . . ?
C010 C00K C00Z C012 -2.6(18) . . . . ?
C11 O0AA C9 C8 -2.2(11) . . . . ?
C11 O0AA C9 C10 176.7(6) . . . . ?
C12 N1 C2 C3 -176.1(15) . . . . ?
C12 N1 C2 C1 4(3) . . . . ?
C12 N1 C2 C1A 90(3) . . . . ?
C12 C13 C14 C15 177.7(8) . . . . ?
C12 C13 C18 O1 2.8(11) . . . . ?
C12 C13 C18 C17 -177.7(7) . . . . ?
C012 C011 C014 C010 -4(2) . . . . ?
C13 C14 C15 C16 1.6(14) . . . . ?
C014 C011 C012 C00Z 8(2) . . . . ?
C14 C13 C18 O1 -176.6(7) . . . . ?
C14 C13 C18 C17 2.9(10) . . . . ?
C14 C15 C16 C17 -0.5(14) . . . . ?
C15 C16 C17 O4 -179.5(7) . . . . ?
C15 C16 C17 C18 0.7(12) . . . . ?
C16 C17 C18 O1 177.7(7) . . . . ?
C16 C17 C18 C13 -1.8(10) . . . . ?
C18 C13 C14 C15 -2.8(12) . . . . ?
C19 O4 C17 C16 -4.9(11) . . . . ?
C19 O4 C17 C18 174.9(7) . . . . ?
C1 C2 C3 N2 162(2) . . . . ?
C1A C2 C3 N2 93(3) . . . . ?
F3 C1B S6 O7 -53.0(17) . . . . ?
F3 C1B S6 O8 60.4(16) . . . . ?
F3 C1B S6 O9 -177.8(17) . . . . ?
F4 C1B S6 O7 -163.2(19) . . . . ?
F4 C1B S6 O8 -49.8(19) . . . . ?
F4 C1B S6 O9 72(2) . . . . ?
F5 C1B S6 O7 60(2) . . . . ?
F5 C1B S6 O8 173.5(18) . . . . ?
F5 C1B S6 O9 -65(2) . . . . ?
F3A C1C S6A O7A 15(3) . . . . ?
F3A C1C S6A O8A 135(3) . . . . ?
F3A C1C S6A O9A -109(3) . . . . ?
F4A C1C S6A O7A -107(3) . . . . ?
F4A C1C S6A O8A 13(3) . . . . ?
F4A C1C S6A O9A 129(3) . . . . ?
F5A C1C S6A O7A 141(3) . . . . ?
F5A C1C S6A O8A -99(3) . . . . ?
F5A C1C S6A O9A 17(3) . . . . ?

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

data_9Yb
_database_code_depnum_ccdc_archive 'CCDC 2070827'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2022-01-26
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H50 N6 O14 Yb2 Zn2, 2(C F3 O3 S)'
_chemical_formula_sum            'C52 H50 F6 N6 O20 S2 Yb2 Zn2'
_chemical_formula_weight         1733.92
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6806(15)
_cell_length_b                   12.528(2)
_cell_length_c                   13.601(2)
_cell_angle_alpha                69.687(15)
_cell_angle_beta                 71.999(14)
_cell_angle_gamma                81.437(14)
_cell_volume                     1469.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2937
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.2370
_cell_measurement_theta_min      3.3320
_shelx_estimated_absorpt_T_max   0.683
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.41
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.1265
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9205
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.117
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00   5.00   1.00   65.00    --  -20.70 -38.00 150.00   96
  2  ω    -24.00  12.00   1.00   65.00    --  -20.70 -99.00 -60.00   36
  3  ω    -25.00  21.00   1.00   65.00    --  -20.70 -99.00  90.00   46
  4  ω    -97.00 -35.00   1.00   65.00    --  -20.70-178.00 -60.00   62
  5  ω    -62.00  39.00   1.00   65.00    --  -20.70  19.00   0.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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                4011
_reflns_number_total             5737
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      0.880
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 C018-H7
 1.901041 with sigma of 0.02
 Yb1-H7
 2.838385 with sigma of 0.02
 O10-C019 \\sim O10A-C0
 with sigma of 0.04
 S1-O10 \\sim S1A-O10A
 with sigma of 0.02
 S1-O8 \\sim S1A-O8A
 with sigma of 0.02
 O8-O10 \\sim O8A-O10A
 with sigma of 0.04
 S1-O9 \\sim S1A-O9A
 with sigma of 0.02
 O9-C019 \\sim O9A-C0
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 S1-C019 \\sim S1A-C0
 with sigma of 0.02
 O8-C019 \\sim O8A-C0
 with sigma of 0.04
 F3-C019 \\sim F3A-C0
 with sigma of 0.02
 O9-O10 \\sim O9A-O10A
 with sigma of 0.04
 F2-C019 \\sim F2A-C0
 with sigma of 0.02
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 S1-F1 \\sim S1A-F1A
 with sigma of 0.04
 F3-F2 \\sim F3A-F2A
 with sigma of 0.04
 S1-F3 \\sim S1A-F3A
 with sigma of 0.04
 S1-F2 \\sim S1A-F2A
 with sigma of 0.04
 F1-C019 \\sim F1A-C0
 with sigma of 0.02
 O8-O9 \\sim O8A-O9A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 F2, S1, O8, O9, O10, C019, F1, F3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F2A, C0, S1A, F1A, F3A, O8A, O9A, O10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C0)=Sof(S1A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(F1A)=Sof(F3A)=Sof(F2A)=1-
 FVAR(1)
 Sof(S1)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(F1)=Sof(F3)=Sof(F2)=Sof(C019)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C19(H19), C7(H7A), C17(H17), C3(H3), C9(H9), C6(H6), C11(H11),
 C1(H1), C10(H10), C18(H18), C2(H2)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C016(H01A,H01B,H01C), C018(H01D,
 H01E,H01F)
;
_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
Yb1 Yb 0.65450(3) 0.38667(3) 0.51198(3) 0.03051(11) Uani 1 1 d D . . . .
Zn1 Zn 0.57138(9) 0.77697(7) 0.28003(7) 0.0317(2) Uani 1 1 d . . . . .
S1 S 1.085(2) 0.2193(19) 0.2132(16) 0.075(6) Uani 0.182(7) 1 d D . P A 1
O2 O 0.3860(5) 0.7019(4) 0.3059(4) 0.0325(12) Uani 1 1 d . . . . .
O5 O 0.5797(4) 0.5591(4) 0.4226(4) 0.0385(14) Uani 1 1 d . . . . .
O1 O 0.4594(4) 0.7785(4) 0.4309(4) 0.0292(12) Uani 1 1 d . . . . .
O4 O 0.3940(5) 0.6697(4) 0.6318(4) 0.0383(14) Uani 1 1 d . . . . .
O6 O 0.8335(5) 0.4810(4) 0.3726(4) 0.0390(14) Uani 1 1 d . . . . .
O3 O 0.2525(5) 0.5195(4) 0.3873(4) 0.0376(13) Uani 1 1 d . . . . .
O7 O 0.8588(5) 0.2661(4) 0.5034(4) 0.0402(14) Uani 1 1 d D . . . .
H7 H 0.918(4) 0.274(3) 0.4399(15) 0.060 Uiso 1 1 d D U . . .
N2 N 0.5873(6) 0.8427(6) 0.1202(5) 0.0357(17) Uani 1 1 d . . . . .
C21 C 0.3786(7) 0.6561(7) 0.2345(6) 0.0325(19) Uani 1 1 d . . . . .
N1 N 0.6570(6) 0.9256(5) 0.2505(5) 0.0350(16) Uani 1 1 d . . . . .
N3 N 0.6768(6) 0.6317(5) 0.3340(4) 0.0355(17) Uani 1 1 d . . . . .
C13 C 0.5234(7) 0.8136(6) 0.4866(6) 0.0280(18) Uani 1 1 d . . . . .
C16 C 0.4432(8) 0.6992(7) 0.1216(6) 0.038(2) Uani 1 1 d . . . . .
C20 C 0.3022(7) 0.5571(7) 0.2744(6) 0.0327(19) Uani 1 1 d . . . . .
C00I C 0.8055(8) 0.5825(7) 0.3170(6) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.4858(8) 0.7576(7) 0.5990(6) 0.0335(19) Uani 1 1 d . . . . .
O8 O 1.031(4) 0.291(3) 0.280(3) 0.059(9) Uani 0.182(7) 1 d D . P A 1
C4 C 0.6740(8) 0.9374(7) 0.0695(6) 0.035(2) Uani 1 1 d . . . . .
C5 C 0.7094(8) 0.9809(7) 0.1379(6) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.6238(7) 0.8975(7) 0.4403(6) 0.035(2) Uani 1 1 d . . . . .
O9 O 0.995(4) 0.126(2) 0.246(3) 0.077(9) Uani 0.182(7) 1 d D . P A 1
C15 C 0.5330(8) 0.7981(7) 0.0708(6) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.552109 0.831454 -0.004380 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2803(8) 0.5040(7) 0.2085(7) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.227516 0.438535 0.237151 0.057 Uiso 1 1 calc R U . . .
C7 C 0.6750(7) 0.9551(6) 0.3266(6) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.726265 1.020240 0.305566 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1680(7) 0.4188(7) 0.4355(6) 0.050(2) Uani 1 1 d . . . . .
H22A H 0.225742 0.356465 0.415410 0.075 Uiso 1 1 calc R U . . .
H22B H 0.083121 0.433305 0.409678 0.075 Uiso 1 1 calc R U . . .
H22C H 0.139023 0.399909 0.513525 0.075 Uiso 1 1 calc R U . . .
O10 O 1.234(3) 0.191(3) 0.188(2) 0.078(9) Uani 0.182(7) 1 d D . P A 1
F1 F 0.931(3) 0.343(3) 0.084(2) 0.082(8) Uani 0.182(7) 1 d D . P A 1
F3 F 1.111(3) 0.260(3) 0.010(2) 0.084(9) Uani 0.182(7) 1 d D . P A 1
C17 C 0.4186(9) 0.6460(8) 0.0546(7) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.456751 0.675634 -0.020638 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7260(8) 0.9878(7) -0.0433(6) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.702677 0.959038 -0.090441 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6748(8) 0.9307(7) 0.5099(7) 0.045(2) Uani 1 1 d . . . . .
H9 H 0.738104 0.989975 0.480700 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7948(9) 1.0750(8) 0.0945(7) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.818474 1.105052 0.140584 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5392(8) 0.7903(7) 0.6653(6) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.512094 0.753884 0.740268 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3487(8) 0.6104(7) 0.7472(5) 0.057(3) Uani 1 1 d . . . . .
H14A H 0.282927 0.553002 0.761547 0.085 Uiso 1 1 calc R U . . .
H14B H 0.300654 0.663464 0.785014 0.085 Uiso 1 1 calc R U . . .
H14C H 0.432246 0.575065 0.771905 0.085 Uiso 1 1 calc R U . . .
C1 C 0.8439(10) 1.1232(8) -0.0158(8) 0.069(3) Uani 1 1 d . . . . .
H1 H 0.900354 1.186694 -0.044744 0.083 Uiso 1 1 calc R U . . .
C10 C 0.6341(8) 0.8781(8) 0.6202(7) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.670203 0.901311 0.665074 0.060 Uiso 1 1 calc R U . . .
F2 F 1.138(4) 0.403(3) 0.048(2) 0.104(9) Uani 0.182(7) 1 d D . P A 1
C18 C 0.3401(9) 0.5519(8) 0.0972(8) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.325690 0.518150 0.050274 0.072 Uiso 1 1 calc R U . . .
C016 C 0.9222(8) 0.6503(7) 0.2248(6) 0.063(3) Uani 1 1 d . . . . .
H01A H 0.988416 0.672332 0.253558 0.095 Uiso 1 1 calc R U . . .
H01B H 0.879074 0.717260 0.182196 0.095 Uiso 1 1 calc R U . . .
H01C H 0.974044 0.604884 0.179580 0.095 Uiso 1 1 calc R U . . .
C2 C 0.8110(9) 1.0793(8) -0.0839(7) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.846887 1.112060 -0.158999 0.073 Uiso 1 1 calc R U . . .
C018 C 0.8833(9) 0.1562(7) 0.5744(7) 0.073(3) Uani 1 1 d D . . . .
H01D H 0.871447 0.099553 0.545232 0.109 Uiso 1 1 calc R U . . .
H01E H 0.814849 0.145485 0.644900 0.109 Uiso 1 1 calc R U . . .
H01F H 0.980392 0.148987 0.581154 0.109 Uiso 1 1 calc R U . . .
C019 C 1.062(3) 0.313(3) 0.084(2) 0.080(8) Uani 0.182(7) 1 d D . P A 1
C0 C 1.0788(13) 0.2969(12) 0.1207(10) 0.067(2) Uani 0.818(7) 1 d D . P A 2
S1A S 1.0327(4) 0.1951(3) 0.2562(3) 0.0491(10) Uani 0.818(7) 1 d D . P A 2
O8A O 1.0588(9) 0.2559(7) 0.3199(6) 0.059(2) Uani 0.818(7) 1 d D . P A 2
O9A O 0.8850(8) 0.1747(7) 0.2747(6) 0.067(2) Uani 0.818(7) 1 d D . P A 2
O10A O 1.1311(9) 0.1003(7) 0.2488(6) 0.071(3) Uani 0.818(7) 1 d D . P A 2
F1A F 1.0072(9) 0.3941(7) 0.1130(7) 0.110(3) Uani 0.818(7) 1 d D . P A 2
F3A F 1.0567(11) 0.2555(9) 0.0498(6) 0.118(3) Uani 0.818(7) 1 d D . P A 2
F2A F 1.2172(7) 0.3158(8) 0.0870(6) 0.102(3) Uani 0.818(7) 1 d D . P A 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
Yb1 Yb1 3.8142(9) 2_666 y
Yb1 Zn1 3.2361(12) 2_666 y
Yb1 O2 2.267(5) 2_666 y
Yb1 O5 2.260(4) 2_666 y
Yb1 O5 2.219(4) . y
Yb1 O1 2.266(5) 2_666 y
Yb1 O4 2.483(5) 2_666 y
Yb1 O6 2.240(5) . y
Yb1 O3 2.503(5) 2_666 y
Yb1 O7 2.301(4) . y
Yb1 C00I 3.056(8) . y
Zn1 O2 2.028(5) . y
Zn1 O1 2.008(4) . y
Zn1 N2 2.004(6) . y
Zn1 N1 2.013(6) . y
Zn1 N3 1.969(5) . y
S1 O8 1.436(17) . ?
S1 O9 1.425(19) . ?
S1 O10 1.396(17) . ?
S1 C019 1.80(2) . ?
O2 C21 1.311(8) . ?
O5 N3 1.398(7) . ?
O1 C13 1.323(8) . ?
O4 C12 1.382(9) . ?
O4 C14 1.439(7) . ?
O6 C00I 1.271(8) . ?
O3 C20 1.386(8) . ?
O3 C22 1.446(8) . ?
O7 H7 0.858(10) . ?
O7 C018 1.416(8) . ?
N2 C4 1.399(10) . ?
N2 C15 1.266(9) . ?
C21 C16 1.404(10) . ?
C21 C20 1.392(10) . ?
N1 C5 1.404(9) . ?
N1 C7 1.278(8) . ?
N3 C00I 1.295(7) . ?
C13 C12 1.396(9) . ?
C13 C8 1.383(10) . ?
C16 C15 1.458(11) . ?
C16 C17 1.391(10) . ?
C20 C19 1.365(10) . ?
C00I C016 1.498(9) . ?
C12 C11 1.362(10) . ?
C4 C5 1.372(10) . ?
C4 C3 1.397(9) . ?
C5 C6 1.389(11) . ?
C8 C7 1.419(9) . ?
C8 C9 1.392(10) . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.385(11) . ?
C7 H7A 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
F1 C019 1.27(2) . ?
F3 C019 1.32(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.363(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(10) . ?
C6 H6 0.9300 . ?
C6 C1 1.362(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C1 H1 0.9300 . ?
C1 C2 1.361(12) . ?
C10 H10 0.9300 . ?
F2 C019 1.30(2) . ?
C18 H18 0.9300 . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 0.9600 . ?
C2 H2 0.9300 . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C0 S1A 1.803(12) . ?
C0 F1A 1.296(13) . ?
C0 F3A 1.325(13) . ?
C0 F2A 1.304(13) . ?
S1A O8A 1.430(7) . ?
S1A O9A 1.419(7) . ?
S1A O10A 1.420(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 Yb1 Yb1 88.09(2) 2_666 2_666 y
O2 Yb1 Yb1 104.32(10) 2_666 2_666 y
O2 Yb1 Zn1 38.41(12) 2_666 2_666 y
O2 Yb1 O4 131.55(18) 2_666 2_666 y
O2 Yb1 O3 63.57(17) 2_666 2_666 y
O2 Yb1 O7 82.88(16) 2_666 . y
O2 Yb1 C00I 145.0(2) 2_666 . y
O5 Yb1 Yb1 31.30(12) 2_666 2_666 y
O5 Yb1 Yb1 31.94(11) . 2_666 y
O5 Yb1 Zn1 56.80(12) 2_666 2_666 y
O5 Yb1 Zn1 120.01(11) . 2_666 y
O5 Yb1 O2 129.67(16) . 2_666 y
O5 Yb1 O2 77.91(15) 2_666 2_666 y
O5 Yb1 O5 63.2(2) . 2_666 y
O5 Yb1 O1 77.95(16) 2_666 2_666 y
O5 Yb1 O1 127.33(16) . 2_666 y
O5 Yb1 O4 94.13(16) 2_666 2_666 y
O5 Yb1 O4 84.12(17) . 2_666 y
O5 Yb1 O6 67.70(15) . . y
O5 Yb1 O3 87.21(17) . 2_666 y
O5 Yb1 O3 93.58(17) 2_666 2_666 y
O5 Yb1 O7 156.56(17) 2_666 . y
O5 Yb1 O7 140.16(17) . . y
O5 Yb1 C00I 109.41(18) 2_666 . y
O5 Yb1 C00I 46.24(17) . . y
O1 Yb1 Yb1 103.25(10) 2_666 2_666 y
O1 Yb1 Zn1 37.90(11) 2_666 2_666 y
O1 Yb1 O2 67.86(17) 2_666 2_666 y
O1 Yb1 O4 63.75(16) 2_666 2_666 y
O1 Yb1 O3 131.39(16) 2_666 2_666 y
O1 Yb1 O7 82.47(17) 2_666 . y
O1 Yb1 C00I 146.56(19) 2_666 . y
O4 Yb1 Yb1 89.03(10) 2_666 2_666 y
O4 Yb1 Zn1 97.69(13) 2_666 2_666 y
O4 Yb1 O3 164.33(17) 2_666 2_666 y
O4 Yb1 C00I 82.97(19) 2_666 . y
O6 Yb1 Yb1 99.61(11) . 2_666 y
O6 Yb1 Zn1 172.29(11) . 2_666 y
O6 Yb1 O2 137.40(17) . 2_666 y
O6 Yb1 O5 130.88(16) . 2_666 y
O6 Yb1 O1 138.73(17) . 2_666 y
O6 Yb1 O4 82.94(18) . 2_666 y
O6 Yb1 O3 81.71(18) . 2_666 y
O6 Yb1 O7 72.56(17) . . y
O6 Yb1 C00I 21.47(15) . . y
O3 Yb1 Yb1 90.49(10) 2_666 2_666 y
O3 Yb1 Zn1 97.94(12) 2_666 2_666 y
O3 Yb1 C00I 81.61(19) 2_666 . y
O7 Yb1 Yb1 172.04(13) . 2_666 y
O7 Yb1 Zn1 99.76(13) . 2_666 y
O7 Yb1 O4 88.60(16) . 2_666 y
O7 Yb1 O3 89.74(17) . 2_666 y
O7 Yb1 C00I 94.03(19) . . y
C00I Yb1 Yb1 78.14(13) . 2_666 y
C00I Yb1 Zn1 166.21(13) . 2_666 y
O2 Zn1 Yb1 43.99(13) . 2_666 y
O1 Zn1 Yb1 43.88(14) . 2_666 y
O1 Zn1 O2 77.64(19) . . y
O1 Zn1 N1 90.0(2) . . y
N2 Zn1 Yb1 134.3(2) . 2_666 y
N2 Zn1 O2 90.4(2) . . y
N2 Zn1 O1 146.28(19) . . y
N2 Zn1 N1 81.7(3) . . y
N1 Zn1 Yb1 133.89(18) . 2_666 y
N1 Zn1 O2 144.5(2) . . y
N3 Zn1 Yb1 72.23(16) . 2_666 y
N3 Zn1 O2 93.9(2) . . y
N3 Zn1 O1 93.3(2) . . y
N3 Zn1 N2 119.1(2) . . y
N3 Zn1 N1 120.2(2) . . y
O8 S1 C019 101.4(16) . . ?
O9 S1 O8 112(2) . . ?
O9 S1 C019 106.4(17) . . ?
O10 S1 O8 117(2) . . ?
O10 S1 O9 115(2) . . ?
O10 S1 C019 102.9(17) . . ?
Zn1 O2 Yb1 97.61(19) . 2_666 ?
C21 O2 Yb1 126.2(5) . 2_666 ?
C21 O2 Zn1 118.5(4) . . ?
Yb1 O5 Yb1 116.8(2) . 2_666 ?
N3 O5 Yb1 120.6(3) . . ?
N3 O5 Yb1 122.5(3) . 2_666 ?
Zn1 O1 Yb1 98.2(2) . 2_666 ?
C13 O1 Yb1 126.9(4) . 2_666 ?
C13 O1 Zn1 118.8(4) . . ?
C12 O4 Yb1 117.9(4) . 2_666 ?
C12 O4 C14 116.0(6) . . ?
C14 O4 Yb1 125.7(5) . 2_666 ?
C00I O6 Yb1 118.4(4) . . ?
C20 O3 Yb1 117.4(5) . 2_666 ?
C20 O3 C22 116.0(6) . . ?
C22 O3 Yb1 126.0(5) . 2_666 ?
Yb1 O7 H7 116.8(16) . . ?
C018 O7 Yb1 130.3(5) . . ?
C018 O7 H7 108.6(17) . . ?
C4 N2 Zn1 111.9(5) . . ?
C15 N2 Zn1 123.2(6) . . ?
C15 N2 C4 124.7(7) . . ?
O2 C21 C16 124.7(8) . . ?
O2 C21 C20 117.2(7) . . ?
C20 C21 C16 118.1(8) . . ?
C5 N1 Zn1 110.9(5) . . ?
C7 N1 Zn1 122.2(5) . . ?
C7 N1 C5 126.4(7) . . ?
O5 N3 Zn1 108.4(3) . . ?
C00I N3 Zn1 141.4(5) . . ?
C00I N3 O5 110.2(5) . . ?
O1 C13 C12 115.4(7) . . ?
O1 C13 C8 124.4(7) . . ?
C8 C13 C12 120.2(7) . . ?
C21 C16 C15 123.2(8) . . ?
C17 C16 C21 118.5(8) . . ?
C17 C16 C15 118.3(8) . . ?
O3 C20 C21 112.3(7) . . ?
C19 C20 O3 124.5(8) . . ?
C19 C20 C21 123.1(8) . . ?
O6 C00I N3 123.0(7) . . ?
O6 C00I C016 120.5(6) . . ?
N3 C00I C016 116.4(7) . . ?
O4 C12 C13 113.4(7) . . ?
C11 C12 O4 126.0(7) . . ?
C11 C12 C13 120.6(8) . . ?
C5 C4 N2 116.0(7) . . ?
C5 C4 C3 119.5(8) . . ?
C3 C4 N2 124.5(8) . . ?
C4 C5 N1 117.2(8) . . ?
C4 C5 C6 119.9(8) . . ?
C6 C5 N1 122.9(8) . . ?
C13 C8 C7 124.5(8) . . ?
C13 C8 C9 117.9(7) . . ?
C9 C8 C7 117.5(8) . . ?
N2 C15 C16 125.8(7) . . ?
N2 C15 H15 117.1 . . ?
C16 C15 H15 117.1 . . ?
C20 C19 H19 121.5 . . ?
C20 C19 C18 117.0(8) . . ?
C18 C19 H19 121.5 . . ?
N1 C7 C8 126.0(8) . . ?
N1 C7 H7A 117.0 . . ?
C8 C7 H7A 117.0 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(8) . . ?
C18 C17 H17 119.5 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(9) . . ?
C2 C3 H3 120.2 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.5(9) . . ?
C10 C9 H9 119.3 . . ?
C5 C6 H6 120.1 . . ?
C1 C6 C5 119.8(9) . . ?
C1 C6 H6 120.1 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.5(8) . . ?
C10 C11 H11 120.2 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C1 H1 119.7 . . ?
C2 C1 C6 120.5(10) . . ?
C2 C1 H1 119.7 . . ?
C9 C10 C11 120.1(8) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C19 C18 H18 118.9 . . ?
C17 C18 C19 122.1(9) . . ?
C17 C18 H18 118.9 . . ?
C00I C016 H01A 109.5 . . ?
C00I C016 H01B 109.5 . . ?
C00I C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.8(9) . . ?
C1 C2 H2 119.6 . . ?
O7 C018 H01D 109.5 . . ?
O7 C018 H01E 109.5 . . ?
O7 C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
F1 C019 S1 115(2) . . ?
F1 C019 F3 106(2) . . ?
F1 C019 F2 109(3) . . ?
F3 C019 S1 109(2) . . ?
F2 C019 S1 112(2) . . ?
F2 C019 F3 106(2) . . ?
F1A C0 S1A 113.8(9) . . ?
F1A C0 F3A 108.5(12) . . ?
F1A C0 F2A 107.9(12) . . ?
F3A C0 S1A 110.6(10) . . ?
F2A C0 S1A 110.8(10) . . ?
F2A C0 F3A 104.9(10) . . ?
O8A S1A C0 102.1(6) . . ?
O9A S1A C0 103.3(5) . . ?
O9A S1A O8A 115.8(5) . . ?
O9A S1A O10A 114.8(6) . . ?
O10A S1A C0 104.5(6) . . ?
O10A S1A O8A 114.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O2 C21 C16 -160.5(5) 2_666 . . . ?
Yb1 O2 C21 C20 18.8(8) 2_666 . . . ?
Yb1 O5 N3 Zn1 -178.3(2) . . . . ?
Yb1 O5 N3 Zn1 -2.0(6) 2_666 . . . ?
Yb1 O5 N3 C00I -0.1(8) . . . . ?
Yb1 O5 N3 C00I 176.2(5) 2_666 . . . ?
Yb1 O1 C13 C12 -17.0(8) 2_666 . . . ?
Yb1 O1 C13 C8 161.6(5) 2_666 . . . ?
Yb1 O4 C12 C13 8.3(7) 2_666 . . . ?
Yb1 O4 C12 C11 -171.1(6) 2_666 . . . ?
Yb1 O6 C00I N3 -3.4(10) . . . . ?
Yb1 O6 C00I C016 178.4(6) . . . . ?
Yb1 O3 C20 C21 -10.3(7) 2_666 . . . ?
Yb1 O3 C20 C19 169.5(5) 2_666 . . . ?
Zn1 O2 C21 C16 -34.9(8) . . . . ?
Zn1 O2 C21 C20 144.4(5) . . . . ?
Zn1 O1 C13 C12 -145.1(5) . . . . ?
Zn1 O1 C13 C8 33.5(8) . . . . ?
Zn1 N2 C4 C5 -11.5(8) . . . . ?
Zn1 N2 C4 C3 167.9(5) . . . . ?
Zn1 N2 C15 C16 4.7(10) . . . . ?
Zn1 N1 C5 C4 10.3(7) . . . . ?
Zn1 N1 C5 C6 -169.1(6) . . . . ?
Zn1 N1 C7 C8 -7.9(10) . . . . ?
Zn1 N3 C00I O6 179.5(6) . . . . ?
Zn1 N3 C00I C016 -2.2(13) . . . . ?
O2 C21 C16 C15 3.1(11) . . . . ?
O2 C21 C16 C17 -175.9(6) . . . . ?
O2 C21 C20 O3 -3.5(8) . . . . ?
O2 C21 C20 C19 176.7(6) . . . . ?
O5 N3 C00I O6 2.3(11) . . . . ?
O5 N3 C00I C016 -179.5(7) . . . . ?
O1 C13 C12 O4 3.8(9) . . . . ?
O1 C13 C12 C11 -176.7(6) . . . . ?
O1 C13 C8 C7 -2.0(11) . . . . ?
O1 C13 C8 C9 175.9(6) . . . . ?
O4 C12 C11 C10 178.0(7) . . . . ?
O3 C20 C19 C18 -178.7(6) . . . . ?
N2 C4 C5 N1 0.7(9) . . . . ?
N2 C4 C5 C6 -179.8(6) . . . . ?
N2 C4 C3 C2 -179.4(7) . . . . ?
C21 C16 C15 N2 14.9(12) . . . . ?
C21 C16 C17 C18 -3.1(12) . . . . ?
C21 C20 C19 C18 1.0(11) . . . . ?
N1 C5 C6 C1 178.9(7) . . . . ?
C13 C12 C11 C10 -1.4(11) . . . . ?
C13 C8 C7 N1 -13.0(12) . . . . ?
C13 C8 C9 C10 3.6(11) . . . . ?
C16 C21 C20 O3 175.9(5) . . . . ?
C16 C21 C20 C19 -3.9(10) . . . . ?
C16 C17 C18 C19 0.1(13) . . . . ?
C20 C21 C16 C15 -176.3(6) . . . . ?
C20 C21 C16 C17 4.8(10) . . . . ?
C20 C19 C18 C17 0.9(12) . . . . ?
C12 C13 C8 C7 176.5(6) . . . . ?
C12 C13 C8 C9 -5.6(10) . . . . ?
C12 C11 C10 C9 -0.6(12) . . . . ?
O8 S1 C019 F1 -63(3) . . . . ?
O8 S1 C019 F3 178(3) . . . . ?
O8 S1 C019 F2 61(3) . . . . ?
C4 N2 C15 C16 179.6(6) . . . . ?
C4 C5 C6 C1 -0.5(12) . . . . ?
C4 C3 C2 C1 -1.1(13) . . . . ?
C5 N1 C7 C8 -178.8(6) . . . . ?
C5 C4 C3 C2 0.0(11) . . . . ?
C5 C6 C1 C2 -0.6(14) . . . . ?
C8 C13 C12 O4 -174.8(6) . . . . ?
C8 C13 C12 C11 4.7(11) . . . . ?
C8 C9 C10 C11 -0.5(12) . . . . ?
O9 S1 C019 F1 54(3) . . . . ?
O9 S1 C019 F3 -65(3) . . . . ?
O9 S1 C019 F2 179(3) . . . . ?
C15 N2 C4 C5 173.1(6) . . . . ?
C15 N2 C4 C3 -7.5(11) . . . . ?
C15 C16 C17 C18 177.9(7) . . . . ?
C7 N1 C5 C4 -178.0(6) . . . . ?
C7 N1 C5 C6 2.6(11) . . . . ?
C7 C8 C9 C10 -178.4(7) . . . . ?
C22 O3 C20 C21 178.2(5) . . . . ?
C22 O3 C20 C19 -2.1(9) . . . . ?
O10 S1 C019 F1 175(3) . . . . ?
O10 S1 C019 F3 56(3) . . . . ?
O10 S1 C019 F2 -61(3) . . . . ?
C17 C16 C15 N2 -166.2(7) . . . . ?
C3 C4 C5 N1 -178.7(6) . . . . ?
C3 C4 C5 C6 0.7(11) . . . . ?
C9 C8 C7 N1 169.2(7) . . . . ?
C6 C1 C2 C3 1.4(15) . . . . ?
C14 O4 C12 C13 -178.6(6) . . . . ?
C14 O4 C12 C11 1.9(10) . . . . ?
F1A C0 S1A O8A -55.8(12) . . . . ?
F1A C0 S1A O9A 64.7(12) . . . . ?
F1A C0 S1A O10A -174.9(10) . . . . ?
F3A C0 S1A O8A -178.2(9) . . . . ?
F3A C0 S1A O9A -57.6(11) . . . . ?
F3A C0 S1A O10A 62.8(11) . . . . ?
F2A C0 S1A O8A 65.9(10) . . . . ?
F2A C0 S1A O9A -173.5(9) . . . . ?
F2A C0 S1A O10A -53.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_2Dy
_database_code_depnum_ccdc_archive 'CCDC 2070820'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C60 H54 Dy2 N6 O14 Zn2, 2(C F3 O3 S), 2(C H4 O)'
_chemical_formula_sum            'C64 H62 Dy2 F6 N6 O22 S2 Zn2'
_chemical_formula_weight         1901.05
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4657(9)
_cell_length_b                   12.0293(12)
_cell_length_c                   13.8868(12)
_cell_angle_alpha                105.941(8)
_cell_angle_beta                 106.253(7)
_cell_angle_gamma                90.945(7)
_cell_volume                     1759.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8618
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.6721
_cell_measurement_theta_min      3.1633
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25587
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.701
_diffrn_reflns_theta_min         3.166
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   45.00   72.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103  178.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   13.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   57.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   23.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   13.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega  -92.00    1.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -38.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega  -94.00  -32.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  178.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega  -38.00   54.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   19.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
  8 omega  -54.00   44.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103  -38.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
  9 omega   -3.00   87.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103   57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega  -88.00    2.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega  -77.00  -13.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  126.0000 -113.0000 64
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6390
_reflns_number_total             7448
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7448
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.076
_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)+(0.0335P)²+1.3008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C23-H5
 1.904274 with sigma of 0.02
 Dy1-H5
 2.903588 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C18(H18), C29(H29), C27(H27), C8(H8), C19(H19), C3(H3), C15(H15),
 C10(H10), C6(H6), C17(H17), C31(H31), C12(H12), C11(H11), C30(H30), C13(H13),
 C4(H4)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C23(H23A,H23B,H23C)
3.c Idealised tetrahedral OH refined as rotating group:
 O8(H8A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.62933(2) 0.62808(2) 0.07300(2) 0.03445(7) Uani 1 1 d D . . . .
Zn1 Zn 0.48244(4) 0.70658(3) 0.25099(3) 0.03469(10) Uani 1 1 d . . . . .
S1 S 0.09498(12) 0.14412(11) 0.29501(10) 0.0612(3) Uani 1 1 d . . . . .
O6 O 0.2571(2) 0.4060(2) 0.0441(2) 0.0438(6) Uani 1 1 d . . . . .
O3 O 0.5297(2) 0.7791(2) 0.14805(19) 0.0381(6) Uani 1 1 d . . . . .
O2 O 0.6448(2) 0.6431(2) 0.24645(19) 0.0380(6) Uani 1 1 d . . . . .
O5 O 0.7953(3) 0.7713(3) 0.1497(2) 0.0572(8) Uani 1 1 d . . . . .
H5 H 0.846(3) 0.783(3) 0.119(2) 0.086 Uiso 1 1 d D U . . .
O7 O 0.4465(2) 0.5331(2) 0.06358(19) 0.0419(6) Uani 1 1 d . . . . .
O1 O 0.7582(3) 0.4901(2) 0.1531(2) 0.0473(7) Uani 1 1 d . . . . .
N3 N 0.3835(3) 0.5704(3) 0.1391(2) 0.0385(7) Uani 1 1 d . . . . .
O4 O 0.5227(3) 0.7501(2) -0.0428(2) 0.0480(7) Uani 1 1 d . . . . .
F1 F 0.0596(4) 0.2843(3) 0.4608(3) 0.1075(13) Uani 1 1 d . . . . .
O9 O 0.2148(4) 0.1992(4) 0.3238(4) 0.0995(14) Uani 1 1 d . . . . .
O10 O 0.0916(4) 0.0205(3) 0.2612(3) 0.0831(11) Uani 1 1 d . . . . .
N2 N 0.4076(3) 0.8538(3) 0.3038(2) 0.0388(7) Uani 1 1 d . . . . .
N1 N 0.5249(3) 0.7100(3) 0.4037(2) 0.0377(7) Uani 1 1 d . . . . .
C25 C 0.2877(4) 0.5000(3) 0.1213(3) 0.0403(9) Uani 1 1 d . . . . .
C28 C 0.1046(5) 0.6762(5) 0.2836(5) 0.0773(16) Uani 1 1 d . . . . .
H28 H 0.078081 0.749953 0.297101 0.093 Uiso 1 1 calc R U . . .
C21 C 0.4509(4) 0.8375(3) 0.0983(3) 0.0382(8) Uani 1 1 d . . . . .
O11 O 0.0022(5) 0.1937(5) 0.2347(3) 0.1171(17) Uani 1 1 d . . . . .
C18 C 0.2959(5) 0.9617(5) -0.0168(4) 0.0694(14) Uani 1 1 d . . . . .
H18 H 0.244597 1.003716 -0.055061 0.083 Uiso 1 1 calc R U . . .
C26 C 0.2120(3) 0.5339(3) 0.1935(3) 0.0396(8) Uani 1 1 d . . . . .
C9 C 0.4606(4) 0.7922(3) 0.4591(3) 0.0434(9) Uani 1 1 d . . . . .
C5 C 0.6817(3) 0.5635(3) 0.2942(3) 0.0374(8) Uani 1 1 d . . . . .
C29 C 0.0754(5) 0.5998(6) 0.3320(4) 0.0798(17) Uani 1 1 d . . . . .
H29 H 0.030734 0.622497 0.379410 0.096 Uiso 1 1 calc R U . . .
C27 C 0.1739(4) 0.6446(4) 0.2139(4) 0.0573(12) Uani 1 1 d . . . . .
H27 H 0.194247 0.697097 0.181632 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3735(4) 0.9104(3) 0.1439(3) 0.0425(9) Uani 1 1 d . . . . .
C7 C 0.6614(4) 0.5592(4) 0.3880(3) 0.0458(9) Uani 1 1 d . . . . .
C8 C 0.5944(4) 0.6420(3) 0.4434(3) 0.0452(9) Uani 1 1 d . . . . .
H8 H 0.602620 0.645750 0.512847 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5292(5) 0.7375(4) -0.1470(3) 0.0617(13) Uani 1 1 d . . . . .
H22A H 0.593035 0.689952 -0.159453 0.093 Uiso 1 1 calc R U . . .
H22B H 0.546388 0.812604 -0.154313 0.093 Uiso 1 1 calc R U . . .
H22C H 0.452667 0.701342 -0.196993 0.093 Uiso 1 1 calc R U . . .
C14 C 0.3983(4) 0.8660(3) 0.4055(3) 0.0436(9) Uani 1 1 d . . . . .
C19 C 0.3693(4) 0.8884(4) -0.0630(4) 0.0594(12) Uani 1 1 d . . . . .
H19 H 0.367093 0.880549 -0.132020 0.071 Uiso 1 1 calc R U . . .
C3 C 0.7939(4) 0.3940(4) 0.2925(4) 0.0559(11) Uani 1 1 d . . . . .
H3 H 0.838499 0.339225 0.261066 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3662(4) 0.9223(3) 0.2488(3) 0.0460(10) Uani 1 1 d . . . . .
H15 H 0.328414 0.984752 0.278653 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9829(6) 0.8171(6) -0.0037(4) 0.098(2) Uani 1 1 d . . . . .
H24A H 0.908135 0.825450 -0.052639 0.147 Uiso 1 1 calc R U . . .
H24B H 1.003346 0.738714 -0.024325 0.147 Uiso 1 1 calc R U . . .
H24C H 1.047242 0.869705 -0.002942 0.147 Uiso 1 1 calc R U . . .
C10 C 0.4559(5) 0.8004(4) 0.5597(3) 0.0592(12) Uani 1 1 d . . . . .
H10 H 0.498625 0.752170 0.596199 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4454(4) 0.8276(3) -0.0060(3) 0.0432(9) Uani 1 1 d . . . . .
C6 C 0.7095(5) 0.4722(4) 0.4331(4) 0.0592(12) Uani 1 1 d . . . . .
H6 H 0.697487 0.469513 0.495918 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2979(4) 0.9731(4) 0.0843(4) 0.0586(12) Uani 1 1 d . . . . .
H17 H 0.248237 1.023298 0.114123 0.070 Uiso 1 1 calc R U . . .
C31 C 0.1801(4) 0.4571(4) 0.2422(3) 0.0526(11) Uani 1 1 d . . . . .
H31 H 0.204905 0.382648 0.228805 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3256(5) 0.9522(5) 0.5529(4) 0.0709(15) Uani 1 1 d . . . . .
H12 H 0.279717 1.005519 0.584321 0.085 Uiso 1 1 calc R U . . .
C1 C 0.8277(5) 0.4084(4) 0.0996(4) 0.0645(13) Uani 1 1 d . . . . .
H1A H 0.783868 0.332324 0.073325 0.097 Uiso 1 1 calc R U . . .
H1B H 0.905644 0.406381 0.147828 0.097 Uiso 1 1 calc R U . . .
H1C H 0.839667 0.432358 0.042263 0.097 Uiso 1 1 calc R U . . .
C11 C 0.3877(5) 0.8803(5) 0.6050(4) 0.0705(14) Uani 1 1 d . . . . .
H11 H 0.384065 0.885239 0.672140 0.085 Uiso 1 1 calc R U . . .
C30 C 0.1111(5) 0.4914(5) 0.3113(4) 0.0687(14) Uani 1 1 d . . . . .
H30 H 0.089265 0.439306 0.343413 0.082 Uiso 1 1 calc R U . . .
C32 C 0.0603(6) 0.1729(5) 0.4190(5) 0.0740(15) Uani 1 1 d . . . . .
C23 C 0.8175(5) 0.8612(5) 0.2481(4) 0.0814(18) Uani 1 1 d D . . . .
H23A H 0.854322 0.930970 0.243307 0.122 Uiso 1 1 calc R U . . .
H23B H 0.871484 0.836354 0.303065 0.122 Uiso 1 1 calc R U . . .
H23C H 0.741613 0.876003 0.263292 0.122 Uiso 1 1 calc R U . . .
C2 C 0.7477(4) 0.4775(3) 0.2474(3) 0.0428(9) Uani 1 1 d . . . . .
C13 C 0.3306(5) 0.9461(4) 0.4539(4) 0.0589(12) Uani 1 1 d . . . . .
H13 H 0.288499 0.995788 0.418884 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7735(5) 0.3919(4) 0.3856(4) 0.0660(13) Uani 1 1 d . . . . .
H4 H 0.804092 0.334661 0.416319 0.079 Uiso 1 1 calc R U . . .
F3 F -0.0484(5) 0.1274(4) 0.4070(4) 0.155(2) Uani 1 1 d . . . . .
F2 F 0.1408(6) 0.1386(5) 0.4866(3) 0.177(3) Uani 1 1 d . . . . .
O8 O 0.9694(6) 0.8405(5) 0.0896(4) 0.144(3) Uani 1 1 d . . . . .
H8A H 1.014108 0.899111 0.128059 0.216 Uiso 1 1 calc R U . . .


_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 Dy1 3.9119(6) 2_665 ?
Dy1 Zn1 3.3073(5) . ?
Dy1 O6 2.312(2) 2_665 ?
Dy1 O3 2.321(2) . ?
Dy1 O2 2.321(2) . ?
Dy1 O5 2.339(3) . ?
Dy1 O7 2.324(3) . ?
Dy1 O7 2.261(2) 2_665 ?
Dy1 O1 2.520(3) . ?
Dy1 O4 2.548(3) . ?
Zn1 O3 2.050(2) . ?
Zn1 O2 2.035(2) . ?
Zn1 N3 1.985(3) . ?
Zn1 N2 2.025(3) . ?
Zn1 N1 2.028(3) . ?
S1 O9 1.415(4) . ?
S1 O10 1.427(4) . ?
S1 O11 1.409(4) . ?
S1 C32 1.818(6) . ?
O6 C25 1.289(5) . ?
O3 C21 1.313(4) . ?
O2 C5 1.318(4) . ?
O5 H5 0.85(2) . ?
O5 C23 1.444(5) . ?
O7 N3 1.414(3) . ?
O1 C1 1.452(5) . ?
O1 C2 1.397(5) . ?
N3 C25 1.298(5) . ?
O4 C22 1.436(5) . ?
O4 C20 1.391(5) . ?
F1 C32 1.307(6) . ?
N2 C14 1.414(5) . ?
N2 C15 1.281(5) . ?
N1 C9 1.427(5) . ?
N1 C8 1.277(5) . ?
C25 C26 1.483(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.364(8) . ?
C28 C27 1.396(6) . ?
C21 C16 1.412(5) . ?
C21 C20 1.404(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(6) . ?
C18 C17 1.367(7) . ?
C26 C27 1.388(6) . ?
C26 C31 1.383(6) . ?
C9 C14 1.393(6) . ?
C9 C10 1.389(6) . ?
C5 C7 1.401(6) . ?
C5 C2 1.414(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.353(8) . ?
C27 H27 0.9300 . ?
C16 C15 1.450(5) . ?
C16 C17 1.403(6) . ?
C7 C8 1.452(6) . ?
C7 C6 1.406(6) . ?
C8 H8 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C14 C13 1.393(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.362(6) . ?
C3 C4 1.384(7) . ?
C15 H15 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 O8 1.302(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(6) . ?
C6 H6 0.9300 . ?
C6 C4 1.359(7) . ?
C17 H17 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.391(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.362(7) . ?
C12 C13 1.373(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11 0.9300 . ?
C30 H30 0.9300 . ?
C32 F3 1.301(7) . ?
C32 F2 1.282(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
O8 H8A 0.8200 . ?

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
Zn1 Dy1 Dy1 86.685(12) . 2_665 ?
O6 Dy1 Dy1 99.36(6) 2_665 2_665 ?
O6 Dy1 Zn1 173.61(6) 2_665 . ?
O6 Dy1 O3 137.33(9) 2_665 . ?
O6 Dy1 O2 141.64(10) 2_665 . ?
O6 Dy1 O5 75.20(9) 2_665 . ?
O6 Dy1 O7 130.21(9) 2_665 . ?
O6 Dy1 O1 85.13(9) 2_665 . ?
O6 Dy1 O4 81.35(9) 2_665 . ?
O3 Dy1 Dy1 103.90(7) . 2_665 ?
O3 Dy1 Zn1 37.84(6) . . ?
O3 Dy1 O2 67.08(8) . . ?
O3 Dy1 O5 81.50(10) . . ?
O3 Dy1 O7 77.31(9) . . ?
O3 Dy1 O1 130.21(8) . . ?
O3 Dy1 O4 63.10(8) . . ?
O2 Dy1 Dy1 100.85(6) . 2_665 ?
O2 Dy1 Zn1 37.47(6) . . ?
O2 Dy1 O5 82.84(10) . . ?
O2 Dy1 O7 76.08(9) . . ?
O2 Dy1 O1 63.24(8) . . ?
O2 Dy1 O4 130.18(8) . . ?
O5 Dy1 Dy1 174.29(7) . 2_665 ?
O5 Dy1 Zn1 98.82(7) . . ?
O5 Dy1 O1 89.27(11) . . ?
O5 Dy1 O4 89.72(11) . . ?
O7 Dy1 Dy1 30.97(6) . 2_665 ?
O7 Dy1 Dy1 31.93(6) 2_665 2_665 ?
O7 Dy1 Zn1 118.59(6) 2_665 . ?
O7 Dy1 Zn1 55.75(6) . . ?
O7 Dy1 O6 67.52(9) 2_665 2_665 ?
O7 Dy1 O3 129.91(9) 2_665 . ?
O7 Dy1 O2 124.95(9) 2_665 . ?
O7 Dy1 O5 154.57(9) . . ?
O7 Dy1 O5 142.48(9) 2_665 . ?
O7 Dy1 O7 62.91(10) 2_665 . ?
O7 Dy1 O1 93.72(9) . . ?
O7 Dy1 O1 83.65(9) 2_665 . ?
O7 Dy1 O4 88.83(9) 2_665 . ?
O7 Dy1 O4 93.07(10) . . ?
O1 Dy1 Dy1 88.55(7) . 2_665 ?
O1 Dy1 Zn1 97.15(6) . . ?
O1 Dy1 O4 166.25(9) . . ?
O4 Dy1 Dy1 91.14(7) . 2_665 ?
O4 Dy1 Zn1 96.55(6) . . ?
O3 Zn1 Dy1 43.99(7) . . ?
O2 Zn1 Dy1 43.94(7) . . ?
O2 Zn1 O3 77.78(10) . . ?
N3 Zn1 Dy1 72.84(8) . . ?
N3 Zn1 O3 93.95(11) . . ?
N3 Zn1 O2 94.14(11) . . ?
N3 Zn1 N2 121.69(13) . . ?
N3 Zn1 N1 120.54(13) . . ?
N2 Zn1 Dy1 132.68(9) . . ?
N2 Zn1 O3 88.72(11) . . ?
N2 Zn1 O2 142.65(12) . . ?
N2 Zn1 N1 82.07(12) . . ?
N1 Zn1 Dy1 132.61(9) . . ?
N1 Zn1 O3 143.92(12) . . ?
N1 Zn1 O2 88.68(11) . . ?
O9 S1 O10 112.0(3) . . ?
O9 S1 C32 103.5(3) . . ?
O10 S1 C32 103.5(3) . . ?
O11 S1 O9 116.0(3) . . ?
O11 S1 O10 116.3(3) . . ?
O11 S1 C32 103.2(3) . . ?
C25 O6 Dy1 117.5(2) . 2_665 ?
Zn1 O3 Dy1 98.18(9) . . ?
C21 O3 Dy1 126.6(2) . . ?
C21 O3 Zn1 118.9(2) . . ?
Zn1 O2 Dy1 98.59(10) . . ?
C5 O2 Dy1 125.7(2) . . ?
C5 O2 Zn1 118.9(2) . . ?
Dy1 O5 H5 123.3(14) . . ?
C23 O5 Dy1 126.2(3) . . ?
C23 O5 H5 110.0(14) . . ?
Dy1 O7 Dy1 117.10(10) 2_665 . ?
N3 O7 Dy1 119.7(2) . 2_665 ?
N3 O7 Dy1 123.22(19) . . ?
C1 O1 Dy1 124.1(3) . . ?
C2 O1 Dy1 118.3(2) . . ?
C2 O1 C1 116.8(3) . . ?
O7 N3 Zn1 108.1(2) . . ?
C25 N3 Zn1 138.9(3) . . ?
C25 N3 O7 112.4(3) . . ?
C22 O4 Dy1 124.3(2) . . ?
C20 O4 Dy1 117.8(2) . . ?
C20 O4 C22 117.7(3) . . ?
C14 N2 Zn1 111.2(2) . . ?
C15 N2 Zn1 124.0(3) . . ?
C15 N2 C14 124.6(3) . . ?
C9 N1 Zn1 111.4(2) . . ?
C8 N1 Zn1 124.1(3) . . ?
C8 N1 C9 124.4(3) . . ?
O6 C25 N3 122.6(3) . . ?
O6 C25 C26 120.7(4) . . ?
N3 C25 C26 116.7(3) . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
O3 C21 C16 124.0(3) . . ?
O3 C21 C20 117.5(3) . . ?
C20 C21 C16 118.5(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(4) . . ?
C27 C26 C25 119.8(4) . . ?
C31 C26 C25 120.9(4) . . ?
C31 C26 C27 119.3(4) . . ?
C14 C9 N1 116.0(3) . . ?
C10 C9 N1 124.1(4) . . ?
C10 C9 C14 119.9(4) . . ?
O2 C5 C7 124.8(3) . . ?
O2 C5 C2 117.2(3) . . ?
C7 C5 C2 118.0(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.2(5) . . ?
C26 C27 H27 120.4 . . ?
C21 C16 C15 123.3(3) . . ?
C17 C16 C21 118.6(4) . . ?
C17 C16 C15 118.1(4) . . ?
C5 C7 C8 123.3(4) . . ?
C5 C7 C6 119.2(4) . . ?
C6 C7 C8 117.5(4) . . ?
N1 C8 C7 124.7(4) . . ?
N1 C8 H8 117.6 . . ?
C7 C8 H8 117.6 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C14 N2 117.0(3) . . ?
C9 C14 C13 118.9(4) . . ?
C13 C14 N2 124.0(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
N2 C15 C16 125.4(3) . . ?
N2 C15 H15 117.3 . . ?
C16 C15 H15 117.3 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C24 H24A 109.5 . . ?
O8 C24 H24B 109.5 . . ?
O8 C24 H24C 109.5 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
O4 C20 C21 112.9(3) . . ?
C19 C20 O4 125.4(4) . . ?
C19 C20 C21 121.7(4) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 C7 120.7(4) . . ?
C4 C6 H6 119.7 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C26 C31 H31 120.0 . . ?
C26 C31 C30 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C29 C30 C31 120.5(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
F1 C32 S1 111.1(4) . . ?
F3 C32 S1 111.8(5) . . ?
F3 C32 F1 105.1(5) . . ?
F2 C32 S1 111.8(4) . . ?
F2 C32 F1 106.1(6) . . ?
F2 C32 F3 110.6(6) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C2 C5 112.0(3) . . ?
C3 C2 O1 126.1(4) . . ?
C3 C2 C5 121.9(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 H13 119.7 . . ?
C3 C4 H4 119.4 . . ?
C6 C4 C3 121.1(4) . . ?
C6 C4 H4 119.4 . . ?
C24 O8 H8A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O6 C25 N3 -4.9(5) 2_665 . . . ?
Dy1 O6 C25 C26 173.8(3) 2_665 . . . ?
Dy1 O3 C21 C16 165.6(3) . . . . ?
Dy1 O3 C21 C20 -15.4(5) . . . . ?
Dy1 O2 C5 C7 -162.6(3) . . . . ?
Dy1 O2 C5 C2 18.2(5) . . . . ?
Dy1 O7 N3 Zn1 176.13(12) 2_665 . . . ?
Dy1 O7 N3 Zn1 -2.9(3) . . . . ?
Dy1 O7 N3 C25 3.1(4) 2_665 . . . ?
Dy1 O7 N3 C25 -175.9(2) . . . . ?
Dy1 O1 C2 C5 -11.7(4) . . . . ?
Dy1 O1 C2 C3 168.3(4) . . . . ?
Dy1 O4 C20 C21 8.0(4) . . . . ?
Dy1 O4 C20 C19 -171.1(4) . . . . ?
Zn1 O3 C21 C16 37.9(5) . . . . ?
Zn1 O3 C21 C20 -143.1(3) . . . . ?
Zn1 O2 C5 C7 -35.4(5) . . . . ?
Zn1 O2 C5 C2 145.5(3) . . . . ?
Zn1 N3 C25 O6 -168.6(3) . . . . ?
Zn1 N3 C25 C26 12.6(6) . . . . ?
Zn1 N2 C14 C9 12.0(4) . . . . ?
Zn1 N2 C14 C13 -167.6(4) . . . . ?
Zn1 N2 C15 C16 -4.4(6) . . . . ?
Zn1 N1 C9 C14 -9.9(4) . . . . ?
Zn1 N1 C9 C10 169.2(4) . . . . ?
Zn1 N1 C8 C7 5.5(6) . . . . ?
O6 C25 C26 C27 -128.3(4) . . . . ?
O6 C25 C26 C31 52.7(6) . . . . ?
O3 C21 C16 C15 -4.7(6) . . . . ?
O3 C21 C16 C17 176.6(4) . . . . ?
O3 C21 C20 O4 3.2(5) . . . . ?
O3 C21 C20 C19 -177.6(4) . . . . ?
O2 C5 C7 C8 1.3(6) . . . . ?
O2 C5 C7 C6 -177.6(4) . . . . ?
O2 C5 C2 O1 -2.5(5) . . . . ?
O2 C5 C2 C3 177.4(4) . . . . ?
O7 N3 C25 O6 1.3(5) . . . . ?
O7 N3 C25 C26 -177.5(3) . . . . ?
N3 C25 C26 C27 50.5(5) . . . . ?
N3 C25 C26 C31 -128.5(4) . . . . ?
O9 S1 C32 F1 63.1(5) . . . . ?
O9 S1 C32 F3 -179.8(5) . . . . ?
O9 S1 C32 F2 -55.1(6) . . . . ?
O10 S1 C32 F1 -179.9(4) . . . . ?
O10 S1 C32 F3 -62.8(5) . . . . ?
O10 S1 C32 F2 61.9(6) . . . . ?
N2 C14 C13 C12 179.7(4) . . . . ?
N1 C9 C14 N2 -1.4(5) . . . . ?
N1 C9 C14 C13 178.1(4) . . . . ?
N1 C9 C10 C11 -177.8(4) . . . . ?
C25 C26 C27 C28 -178.8(4) . . . . ?
C25 C26 C31 C30 178.7(4) . . . . ?
C28 C29 C30 C31 1.4(9) . . . . ?
C21 C16 C15 N2 -14.9(7) . . . . ?
C21 C16 C17 C18 1.9(7) . . . . ?
O11 S1 C32 F1 -58.2(5) . . . . ?
O11 S1 C32 F3 58.9(5) . . . . ?
O11 S1 C32 F2 -176.5(6) . . . . ?
C18 C19 C20 O4 179.1(4) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C26 C31 C30 C29 -0.5(8) . . . . ?
C9 N1 C8 C7 -179.1(4) . . . . ?
C9 C14 C13 C12 0.1(7) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
C5 C7 C8 N1 16.2(7) . . . . ?
C5 C7 C6 C4 -0.9(7) . . . . ?
C29 C28 C27 C26 0.6(8) . . . . ?
C27 C28 C29 C30 -1.4(9) . . . . ?
C27 C26 C31 C30 -0.3(7) . . . . ?
C16 C21 C20 O4 -177.8(3) . . . . ?
C16 C21 C20 C19 1.4(6) . . . . ?
C7 C5 C2 O1 178.3(3) . . . . ?
C7 C5 C2 C3 -1.7(6) . . . . ?
C7 C6 C4 C3 0.5(8) . . . . ?
C8 N1 C9 C14 174.3(4) . . . . ?
C8 N1 C9 C10 -6.7(6) . . . . ?
C8 C7 C6 C4 -179.9(5) . . . . ?
C22 O4 C20 C21 -176.9(4) . . . . ?
C22 O4 C20 C19 3.9(6) . . . . ?
C14 N2 C15 C16 -179.2(4) . . . . ?
C14 C9 C10 C11 1.2(7) . . . . ?
C19 C18 C17 C16 -0.5(8) . . . . ?
C15 N2 C14 C9 -172.7(4) . . . . ?
C15 N2 C14 C13 7.8(7) . . . . ?
C15 C16 C17 C18 -176.9(5) . . . . ?
C10 C9 C14 N2 179.5(4) . . . . ?
C10 C9 C14 C13 -0.9(6) . . . . ?
C20 C21 C16 C15 176.4(4) . . . . ?
C20 C21 C16 C17 -2.4(6) . . . . ?
C6 C7 C8 N1 -165.0(4) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C17 C16 C15 N2 163.9(4) . . . . ?
C31 C26 C27 C28 0.2(7) . . . . ?
C1 O1 C2 C5 178.2(4) . . . . ?
C1 O1 C2 C3 -1.8(6) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C2 C5 C7 C8 -179.6(4) . . . . ?
C2 C5 C7 C6 1.5(6) . . . . ?
C2 C3 C4 C6 -0.7(8) . . . . ?
C13 C12 C11 C10 -0.2(9) . . . . ?
C4 C3 C2 O1 -178.8(4) . . . . ?
C4 C3 C2 C5 1.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_yjw-357             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These twelve reflections were not observed throughout the 
experiment, most likely due to the reflections being obscured by the 
beamstop. In spite of this, data completeness is still 99.5%, which is 
enough for a good refinement of data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_7Yb
_database_code_depnum_ccdc_archive 'CCDC 2070825'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C68 H62 N8 O14 Yb2 Zn2, 2(C F3 O3 S), 2(C2 H6 O)'
_chemical_formula_sum            'C74 H74 F6 N8 O22 S2 Yb2 Zn2'
_chemical_formula_weight         2082.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 S O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.482(3)
_cell_length_b                   13.039(3)
_cell_length_c                   14.779(4)
_cell_angle_alpha                66.77(3)
_cell_angle_beta                 75.78(3)
_cell_angle_gamma                85.79(2)
_cell_volume                     1970.3(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.4242
_cell_measurement_theta_min      2.8813
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.2034
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14729
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.141
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   48.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.0094   57.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -91.00    9.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.0094  -77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   52.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4782  -77.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   -9.00   92.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4782   77.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00    0.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4782  -57.0000 -150.0000 47
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0046453000
_diffrn_orient_matrix_UB_12      0.0393435000
_diffrn_orient_matrix_UB_13      -0.0484071000
_diffrn_orient_matrix_UB_21      -0.0054108000
_diffrn_orient_matrix_UB_22      0.0434937000
_diffrn_orient_matrix_UB_23      0.0180823000
_diffrn_orient_matrix_UB_31      0.0633509000
_diffrn_orient_matrix_UB_32      0.0081742000
_diffrn_orient_matrix_UB_33      -0.0147975000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4522
_reflns_number_total             8824
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8824
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      0.812
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 C33-H7
 1.907028 with sigma of 0.02
 Yb01-H7
 2.823375 with sigma of 0.02
 O8-C36 \\sim O8-C36A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 O8-C35 \\sim O8-C35A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C35A \\sim C35 \\sim C36A \\sim C36: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C35, C36A, C35A, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H8B)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36C)=
 Sof(H36D)=1-FVAR(1)
 Sof(H8A)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C36(H36A,H36B), C36A(H36C,H36D)
6.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C15(H15), C19(H19), C9(H9), C2(H2), C7(H7A), C27(H27), C11(H11),
 C30(H30), C29(H29), C18(H18), C17(H17), C10(H10), C25(H25), C24(H24), C5(H5),
 C26(H26), C3(H3), C4(H4A)
6.c Tetrahedral OH refined with riding coordinates:
 O8(H8A), O8(H8B)
6.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Yb01 Yb 0.36943(3) 0.39157(3) 0.58106(3) 0.03496(12) Uani 1 1 d D . . . .
Zn02 Zn 0.66779(9) 0.49648(9) 0.24935(7) 0.0368(3) Uani 1 1 d . . . . .
S1 S -0.0838(2) -0.1004(2) 0.82191(19) 0.0529(7) Uani 1 1 d . . . . .
O2 O 0.6116(5) 0.6449(5) 0.2608(4) 0.0379(14) Uani 1 1 d . . . . .
O6 O 0.3682(5) 0.3083(4) 0.4749(4) 0.0363(14) Uani 1 1 d . . . . .
O1 O 0.7666(5) 0.5196(5) 0.3389(4) 0.0401(15) Uani 1 1 d . . . . .
O5 O 0.5164(5) 0.4593(4) 0.4396(4) 0.0413(15) Uani 1 1 d . . . . .
O7 O 0.2291(6) 0.2495(5) 0.6648(4) 0.0499(17) Uani 1 1 d D . . . .
H7 H 0.227(6) 0.201(4) 0.640(3) 0.075 Uiso 1 1 d D U . . .
O3 O 0.4757(5) 0.7453(5) 0.3613(4) 0.0486(18) Uani 1 1 d . . . . .
O4 O 0.7787(5) 0.4901(5) 0.5130(4) 0.0422(16) Uani 1 1 d . . . . .
N1 N 0.8179(6) 0.4375(6) 0.1827(5) 0.0394(18) Uani 1 1 d . . . . .
N3 N 0.5316(6) 0.4146(6) 0.3658(5) 0.0369(18) Uani 1 1 d . . . . .
N4 N 0.5654(6) 0.2588(6) 0.2749(5) 0.0394(18) Uani 1 1 d . . . . .
H4 H 0.628422 0.289210 0.276525 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5172(7) 0.6922(7) 0.2249(6) 0.037(2) Uani 1 1 d . . . . .
C21 C 0.8408(7) 0.4415(7) 0.3756(6) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.6429(6) 0.5591(6) 0.1080(5) 0.0417(19) Uani 1 1 d . . . . .
C32 C 0.4534(8) 0.3376(7) 0.3923(6) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.9005(8) 0.3857(7) 0.2264(6) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.959355 0.351590 0.192896 0.052 Uiso 1 1 calc R U . . .
O8 O 0.1784(8) 0.0772(7) 0.6203(6) 0.091(3) Uani 1 1 d D . . . .
H8A H 0.135642 0.036869 0.674614 0.136 Uiso 0.58(2) 1 calc R U P A 1
H8B H 0.137944 0.032009 0.673245 0.136 Uiso 0.42(2) 1 calc R U P A 2
O00K O -0.1525(6) -0.0124(6) 0.7717(5) 0.075(2) Uani 1 1 d . . . . .
C20 C 0.8516(8) 0.4220(8) 0.4730(6) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.4893(8) 0.6889(8) 0.1409(6) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.4389(8) 0.7516(7) 0.2783(7) 0.043(2) Uani 1 1 d . . . . .
C19 C 0.9278(8) 0.3446(8) 0.5183(6) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.933878 0.333001 0.583175 0.063 Uiso 1 1 calc R U . . .
C16 C 0.9064(8) 0.3778(8) 0.3254(6) 0.044(2) Uani 1 1 d . . . . .
C23 C 0.5744(8) 0.1941(7) 0.2206(5) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.8137(8) 0.4480(7) 0.0838(6) 0.038(2) Uani 1 1 d . . . . .
C31 C 0.4562(8) 0.2743(7) 0.3259(6) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.4718(8) 0.1495(7) 0.2152(6) 0.040(2) Uani 1 1 d . . . . .
F1 F -0.0834(8) -0.2031(7) 1.0085(5) 0.140(4) Uani 1 1 d . . . . .
C9 C 0.3885(9) 0.7467(9) 0.1085(7) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.370478 0.745044 0.051085 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7852(9) 0.4800(8) 0.6137(6) 0.059(3) Uani 1 1 d . . . . .
H22A H 0.861921 0.508293 0.609948 0.088 Uiso 1 1 calc R U . . .
H22B H 0.775521 0.402935 0.659254 0.088 Uiso 1 1 calc R U . . .
H22C H 0.722522 0.522193 0.638137 0.088 Uiso 1 1 calc R U . . .
C2 C 0.8930(9) 0.3990(8) 0.0276(7) 0.058(3) Uani 1 1 d . . . . .
H2 H 0.953274 0.354770 0.054394 0.069 Uiso 1 1 calc R U . . .
F2 F -0.1191(9) -0.0319(8) 0.9658(6) 0.130(4) Uani 1 1 d . . . . .
C7 C 0.5629(9) 0.6333(8) 0.0815(6) 0.053(3) Uani 1 1 d . . . . .
H7A H 0.551898 0.652646 0.016556 0.064 Uiso 1 1 calc R U . . .
C27 C 0.4842(9) 0.0761(8) 0.1627(7) 0.055(3) Uani 1 1 d . . . . .
H27 H 0.416448 0.046048 0.157248 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3408(8) 0.8051(8) 0.2463(7) 0.056(3) Uani 1 1 d . . . . .
H11 H 0.289707 0.842088 0.282104 0.068 Uiso 1 1 calc R U . . .
C30 C 0.3515(8) 0.2350(8) 0.3212(6) 0.050(3) Uani 1 1 d . . . . .
H30 H 0.277669 0.249654 0.356367 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3580(8) 0.1743(8) 0.2642(7) 0.056(3) Uani 1 1 d . . . . .
H29 H 0.288159 0.149140 0.257312 0.067 Uiso 1 1 calc R U . . .
C18 C 0.9970(10) 0.2826(10) 0.4664(8) 0.075(4) Uani 1 1 d . . . . .
H18 H 1.048633 0.228935 0.496824 0.090 Uiso 1 1 calc R U . . .
C6 C 0.7221(8) 0.5124(8) 0.0450(6) 0.046(2) Uani 1 1 d . . . . .
C17 C 0.9876(9) 0.3018(8) 0.3719(8) 0.061(3) Uani 1 1 d . . . . .
H17 H 1.036667 0.263305 0.336415 0.073 Uiso 1 1 calc R U . . .
O9 O 0.0416(6) -0.0786(8) 0.8006(5) 0.104(3) Uani 1 1 d . . . . .
O018 O -0.1077(8) -0.2079(7) 0.8243(6) 0.101(3) Uani 1 1 d . . . . .
C10 C 0.3193(9) 0.8026(9) 0.1572(8) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.254981 0.841231 0.132399 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6961(10) 0.0956(8) 0.1294(7) 0.056(3) Uani 1 1 d . . . . .
H25 H 0.771657 0.074196 0.103202 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6895(8) 0.1697(8) 0.1745(6) 0.049(3) Uani 1 1 d . . . . .
H24 H 0.758374 0.202879 0.174717 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7115(10) 0.5267(9) -0.0516(6) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.649446 0.567746 -0.078151 0.076 Uiso 1 1 calc R U . . .
C26 C 0.5961(10) 0.0508(8) 0.1207(7) 0.059(3) Uani 1 1 d . . . . .
H26 H 0.605176 0.003414 0.086243 0.071 Uiso 1 1 calc R U . . .
C33 C 0.1560(8) 0.2110(9) 0.7647(6) 0.058(3) Uani 1 1 d D . . . .
H33A H 0.183306 0.247132 0.802277 0.070 Uiso 1 1 calc R U . . .
H33B H 0.166015 0.131338 0.797729 0.070 Uiso 1 1 calc R U . . .
C14 C 0.4067(9) 0.8088(9) 0.4158(7) 0.071(4) Uani 1 1 d . . . . .
H14A H 0.326785 0.777039 0.446265 0.106 Uiso 1 1 calc R U . . .
H14B H 0.402983 0.884735 0.369775 0.106 Uiso 1 1 calc R U . . .
H14C H 0.444315 0.806921 0.467692 0.106 Uiso 1 1 calc R U . . .
C34 C 0.0267(8) 0.2326(9) 0.7692(7) 0.064(3) Uani 1 1 d . . . . .
H34A H -0.000696 0.198674 0.730840 0.096 Uiso 1 1 calc R U . . .
H34B H 0.015201 0.311684 0.741128 0.096 Uiso 1 1 calc R U . . .
H34C H -0.018228 0.201557 0.838400 0.096 Uiso 1 1 calc R U . . .
C3 C 0.8839(10) 0.4147(10) -0.0677(7) 0.073(4) Uani 1 1 d . . . . .
H3 H 0.938148 0.382001 -0.105764 0.088 Uiso 1 1 calc R U . . .
F3 F -0.2547(8) -0.1390(9) 0.9816(6) 0.155(4) Uani 1 1 d . . . . .
C4 C 0.7945(10) 0.4789(10) -0.1062(7) 0.073(4) Uani 1 1 d . . . . .
H4A H 0.789798 0.490559 -0.171410 0.087 Uiso 1 1 calc R U . . .
C37 C -0.1346(12) -0.1229(12) 0.9507(9) 0.079(4) Uani 1 1 d . . . . .
C36 C 0.242(3) 0.012(3) 0.570(3) 0.114(8) Uani 0.58(2) 1 d D U P A 1
H36A H 0.268099 -0.055339 0.618663 0.137 Uiso 0.58(2) 1 calc R U P A 1
H36B H 0.312027 0.052773 0.520818 0.137 Uiso 0.58(2) 1 calc R U P A 1
C35 C 0.167(3) -0.018(2) 0.5218(19) 0.129(9) Uani 0.58(2) 1 d D U P A 1
H35A H 0.126843 -0.087873 0.566123 0.193 Uiso 0.58(2) 1 calc R U P A 1
H35B H 0.214624 -0.023873 0.460995 0.193 Uiso 0.58(2) 1 calc R U P A 1
H35C H 0.108471 0.038847 0.504821 0.193 Uiso 0.58(2) 1 calc R U P A 1
C35A C 0.258(4) -0.066(3) 0.574(3) 0.127(9) Uani 0.42(2) 1 d D U P A 2
H35D H 0.222969 -0.123909 0.638664 0.191 Uiso 0.42(2) 1 calc R U P A 2
H35E H 0.330542 -0.092163 0.542773 0.191 Uiso 0.42(2) 1 calc R U P A 2
H35F H 0.202078 -0.047650 0.531679 0.191 Uiso 0.42(2) 1 calc R U P A 2
C36A C 0.284(3) 0.028(4) 0.589(4) 0.120(9) Uani 0.42(2) 1 d D U P A 2
H36C H 0.331189 0.081135 0.526179 0.144 Uiso 0.42(2) 1 calc R U P A 2
H36D H 0.330440 0.006860 0.639698 0.144 Uiso 0.42(2) 1 calc R U P A 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
Yb01 Yb01 3.8856(18) 2_666 ?
Yb01 Zn02 3.2960(13) 2_666 ?
Yb01 O2 2.257(5) 2_666 ?
Yb01 O6 2.236(5) . ?
Yb01 O1 2.256(5) 2_666 ?
Yb01 O5 2.303(6) 2_666 ?
Yb01 O5 2.242(5) . ?
Yb01 O7 2.283(6) . ?
Yb01 O3 2.480(5) 2_666 ?
Yb01 O4 2.508(5) 2_666 ?
Yb01 C13 3.203(8) 2_666 ?
Yb01 C32 3.055(8) . ?
Zn02 O2 2.053(6) . ?
Zn02 O1 2.057(6) . ?
Zn02 N1 2.025(6) . ?
Zn02 N3 2.005(7) . ?
Zn02 N2 2.006(6) . ?
S1 O00K 1.404(6) . ?
S1 O9 1.421(8) . ?
S1 O018 1.433(9) . ?
S1 C37 1.758(11) . ?
O2 C13 1.328(9) . ?
O6 C32 1.301(9) . ?
O1 C21 1.312(8) . ?
O5 N3 1.397(7) . ?
O7 H7 0.858(9) . ?
O7 C33 1.416(9) . ?
O3 C12 1.363(10) . ?
O3 C14 1.442(8) . ?
O4 C20 1.379(9) . ?
O4 C22 1.462(8) . ?
N1 C15 1.278(9) . ?
N1 C1 1.426(9) . ?
N3 C32 1.271(11) . ?
N4 H4 0.8600 . ?
N4 C23 1.359(9) . ?
N4 C31 1.341(9) . ?
C13 C8 1.374(11) . ?
C13 C12 1.435(10) . ?
C21 C20 1.396(10) . ?
C21 C16 1.388(10) . ?
N2 C7 1.296(10) . ?
N2 C6 1.420(9) . ?
C32 C31 1.505(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.445(11) . ?
O8 H8A 0.8200 . ?
O8 H8B 0.8200 . ?
O8 C36 1.397(16) . ?
O8 C36A 1.39(2) . ?
C20 C19 1.362(10) . ?
C8 C9 1.413(11) . ?
C8 C7 1.433(11) . ?
C12 C11 1.367(11) . ?
C19 H19 0.9300 . ?
C19 C18 1.403(11) . ?
C16 C17 1.403(11) . ?
C23 C28 1.384(12) . ?
C23 C24 1.407(10) . ?
C1 C2 1.375(10) . ?
C1 C6 1.389(11) . ?
C31 C30 1.368(12) . ?
C28 C27 1.432(11) . ?
C28 C29 1.412(11) . ?
F1 C37 1.273(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.314(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.369(12) . ?
F2 C37 1.322(16) . ?
C7 H7A 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.361(12) . ?
C11 H11 0.9300 . ?
C11 C10 1.411(12) . ?
C30 H30 0.9300 . ?
C30 C29 1.352(11) . ?
C29 H29 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.349(12) . ?
C6 C5 1.399(10) . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.361(11) . ?
C25 C26 1.381(14) . ?
C24 H24 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.371(11) . ?
C26 H26 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.481(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.365(12) . ?
F3 C37 1.346(15) . ?
C4 H4A 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.40(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C35A C36A 1.39(3) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?

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
Zn02 Yb01 Yb01 87.37(3) 2_666 2_666 ?
O2 Yb01 Yb01 101.20(15) 2_666 2_666 ?
O2 Yb01 Zn02 37.88(14) 2_666 2_666 ?
O2 Yb01 O5 76.4(2) 2_666 2_666 ?
O2 Yb01 O7 82.7(2) 2_666 . ?
O2 Yb01 O3 64.62(18) 2_666 2_666 ?
O2 Yb01 O4 129.99(17) 2_666 2_666 ?
O2 Yb01 C13 19.94(18) 2_666 2_666 ?
O2 Yb01 C32 146.35(19) 2_666 . ?
O6 Yb01 Yb01 99.71(14) . 2_666 ?
O6 Yb01 Zn02 172.17(14) . 2_666 ?
O6 Yb01 O2 141.9(2) . 2_666 ?
O6 Yb01 O1 135.5(2) . 2_666 ?
O6 Yb01 O5 68.1(2) . . ?
O6 Yb01 O5 130.36(19) . 2_666 ?
O6 Yb01 O7 73.43(19) . . ?
O6 Yb01 O3 85.0(2) . 2_666 ?
O6 Yb01 O4 80.09(18) . 2_666 ?
O6 Yb01 C13 128.9(2) . 2_666 ?
O6 Yb01 C32 22.3(2) . . ?
O1 Yb01 Yb01 105.18(16) 2_666 2_666 ?
O1 Yb01 Zn02 37.98(14) 2_666 2_666 ?
O1 Yb01 O2 67.37(18) 2_666 2_666 ?
O1 Yb01 O5 78.9(2) 2_666 2_666 ?
O1 Yb01 O7 82.6(2) 2_666 . ?
O1 Yb01 O3 131.86(18) 2_666 2_666 ?
O1 Yb01 O4 62.63(17) 2_666 2_666 ?
O1 Yb01 C13 86.8(2) 2_666 2_666 ?
O1 Yb01 C32 145.97(19) 2_666 . ?
O5 Yb01 Yb01 31.71(15) . 2_666 ?
O5 Yb01 Yb01 30.79(13) 2_666 2_666 ?
O5 Yb01 Zn02 119.08(15) . 2_666 ?
O5 Yb01 Zn02 56.59(13) 2_666 2_666 ?
O5 Yb01 O2 125.3(2) . 2_666 ?
O5 Yb01 O1 130.6(2) . 2_666 ?
O5 Yb01 O5 62.5(2) . 2_666 ?
O5 Yb01 O7 141.0(2) . . ?
O5 Yb01 O3 93.1(2) 2_666 2_666 ?
O5 Yb01 O3 82.32(19) . 2_666 ?
O5 Yb01 O4 94.7(2) 2_666 2_666 ?
O5 Yb01 O4 89.77(18) . 2_666 ?
O5 Yb01 C13 74.7(2) 2_666 2_666 ?
O5 Yb01 C13 109.5(2) . 2_666 ?
O5 Yb01 C32 108.3(2) 2_666 . ?
O5 Yb01 C32 45.9(2) . . ?
O7 Yb01 Yb01 172.17(14) . 2_666 ?
O7 Yb01 Zn02 99.72(14) . 2_666 ?
O7 Yb01 O5 156.20(19) . 2_666 ?
O7 Yb01 O3 88.2(2) . 2_666 ?
O7 Yb01 O4 89.9(2) . 2_666 ?
O7 Yb01 C13 89.5(2) . 2_666 ?
O7 Yb01 C32 95.4(2) . . ?
O3 Yb01 Yb01 87.41(16) 2_666 2_666 ?
O3 Yb01 Zn02 98.80(14) 2_666 2_666 ?
O3 Yb01 O4 164.84(18) 2_666 2_666 ?
O3 Yb01 C13 45.84(19) 2_666 2_666 ?
O3 Yb01 C32 81.76(19) 2_666 . ?
O4 Yb01 Yb01 92.66(15) 2_666 2_666 ?
O4 Yb01 Zn02 96.35(13) 2_666 2_666 ?
O4 Yb01 C13 149.20(19) 2_666 2_666 ?
O4 Yb01 C32 83.45(18) 2_666 . ?
C13 Yb01 Yb01 92.08(15) 2_666 2_666 ?
C13 Yb01 Zn02 53.51(16) 2_666 2_666 ?
C32 Yb01 Yb01 77.54(18) . 2_666 ?
C32 Yb01 Zn02 164.87(18) . 2_666 ?
C32 Yb01 C13 127.2(2) . 2_666 ?
O2 Zn02 Yb01 42.47(14) . 2_666 ?
O2 Zn02 O1 75.0(2) . . ?
O1 Zn02 Yb01 42.44(14) . 2_666 ?
N1 Zn02 Yb01 129.9(2) . 2_666 ?
N1 Zn02 O2 137.4(3) . . ?
N1 Zn02 O1 87.8(3) . . ?
N3 Zn02 Yb01 71.6(2) . 2_666 ?
N3 Zn02 O2 90.5(2) . . ?
N3 Zn02 O1 94.5(3) . . ?
N3 Zn02 N1 130.1(3) . . ?
N3 Zn02 N2 119.4(3) . . ?
N2 Zn02 Yb01 130.9(2) . 2_666 ?
N2 Zn02 O2 88.4(3) . . ?
N2 Zn02 O1 142.6(3) . . ?
N2 Zn02 N1 82.1(3) . . ?
O00K S1 O9 116.7(5) . . ?
O00K S1 O018 116.3(5) . . ?
O00K S1 C37 104.9(5) . . ?
O9 S1 O018 111.5(5) . . ?
O9 S1 C37 103.8(6) . . ?
O018 S1 C37 101.1(6) . . ?
Zn02 O2 Yb01 99.7(2) . 2_666 ?
C13 O2 Yb01 124.6(5) . 2_666 ?
C13 O2 Zn02 118.4(5) . . ?
C32 O6 Yb01 117.0(5) . . ?
Zn02 O1 Yb01 99.6(2) . 2_666 ?
C21 O1 Yb01 129.1(5) . 2_666 ?
C21 O1 Zn02 118.1(5) . . ?
Yb01 O5 Yb01 117.5(2) . 2_666 ?
N3 O5 Yb01 122.6(4) . 2_666 ?
N3 O5 Yb01 119.8(4) . . ?
Yb01 O7 H7 118.6(16) . . ?
C33 O7 Yb01 130.9(6) . . ?
C33 O7 H7 109.1(17) . . ?
C12 O3 Yb01 118.4(5) . 2_666 ?
C12 O3 C14 115.1(7) . . ?
C14 O3 Yb01 125.8(5) . 2_666 ?
C20 O4 Yb01 119.0(4) . 2_666 ?
C20 O4 C22 116.8(6) . . ?
C22 O4 Yb01 123.9(5) . 2_666 ?
C15 N1 Zn02 125.1(6) . . ?
C15 N1 C1 123.0(7) . . ?
C1 N1 Zn02 111.4(5) . . ?
O5 N3 Zn02 109.1(5) . . ?
C32 N3 Zn02 140.2(6) . . ?
C32 N3 O5 110.7(6) . . ?
C23 N4 H4 120.7 . . ?
C31 N4 H4 120.7 . . ?
C31 N4 C23 118.6(8) . . ?
O2 C13 Yb01 35.4(3) . 2_666 ?
O2 C13 C8 125.0(8) . . ?
O2 C13 C12 117.1(8) . . ?
C8 C13 Yb01 156.8(7) . 2_666 ?
C8 C13 C12 117.9(8) . . ?
C12 C13 Yb01 83.2(5) . 2_666 ?
O1 C21 C20 116.1(7) . . ?
O1 C21 C16 125.0(7) . . ?
C16 C21 C20 118.9(8) . . ?
C7 N2 Zn02 121.8(6) . . ?
C7 N2 C6 126.4(7) . . ?
C6 N2 Zn02 111.8(5) . . ?
O6 C32 Yb01 40.7(4) . . ?
O6 C32 C31 116.0(8) . . ?
N3 C32 Yb01 83.7(5) . . ?
N3 C32 O6 124.2(8) . . ?
N3 C32 C31 119.7(8) . . ?
C31 C32 Yb01 156.5(6) . . ?
N1 C15 H15 118.5 . . ?
N1 C15 C16 122.9(8) . . ?
C16 C15 H15 118.5 . . ?
C36 O8 H8A 109.5 . . ?
C36A O8 H8B 109.5 . . ?
O4 C20 C21 111.7(7) . . ?
C19 C20 O4 126.8(8) . . ?
C19 C20 C21 121.5(8) . . ?
C13 C8 C9 119.2(9) . . ?
C13 C8 C7 122.1(8) . . ?
C9 C8 C7 118.6(9) . . ?
O3 C12 C13 111.4(7) . . ?
O3 C12 C11 127.0(8) . . ?
C11 C12 C13 121.6(9) . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.7(9) . . ?
C18 C19 H19 120.2 . . ?
C21 C16 C15 125.0(8) . . ?
C21 C16 C17 118.5(8) . . ?
C17 C16 C15 116.5(8) . . ?
N4 C23 C28 120.1(7) . . ?
N4 C23 C24 118.7(8) . . ?
C28 C23 C24 121.2(8) . . ?
C2 C1 N1 124.2(8) . . ?
C2 C1 C6 120.0(8) . . ?
C6 C1 N1 115.8(7) . . ?
N4 C31 C32 116.0(8) . . ?
N4 C31 C30 123.8(8) . . ?
C30 C31 C32 120.2(8) . . ?
C23 C28 C27 118.9(8) . . ?
C23 C28 C29 119.5(8) . . ?
C29 C28 C27 121.6(9) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.1(9) . . ?
C10 C9 H9 119.0 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(10) . . ?
C3 C2 H2 119.7 . . ?
N2 C7 C8 127.4(8) . . ?
N2 C7 H7A 116.3 . . ?
C8 C7 H7A 116.3 . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.3(9) . . ?
C26 C27 H27 120.3 . . ?
C12 C11 H11 121.0 . . ?
C12 C11 C10 118.1(9) . . ?
C10 C11 H11 121.0 . . ?
C31 C30 H30 120.8 . . ?
C29 C30 C31 118.5(8) . . ?
C29 C30 H30 120.8 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(9) . . ?
C30 C29 H29 120.4 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.1(9) . . ?
C17 C18 H18 120.4 . . ?
C1 C6 N2 116.8(7) . . ?
C1 C6 C5 119.3(8) . . ?
C5 C6 N2 123.9(9) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(9) . . ?
C18 C17 H17 118.9 . . ?
C9 C10 C11 121.1(9) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C24 C25 H25 118.4 . . ?
C24 C25 C26 123.2(9) . . ?
C26 C25 H25 118.4 . . ?
C23 C24 H24 121.3 . . ?
C25 C24 C23 117.4(10) . . ?
C25 C24 H24 121.3 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.7(10) . . ?
C4 C5 H5 120.7 . . ?
C27 C26 C25 119.9(9) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O7 C33 H33A 108.9 . . ?
O7 C33 H33B 108.9 . . ?
O7 C33 C34 113.5(7) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(10) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 C5 122.0(10) . . ?
C3 C4 H4A 119.0 . . ?
F1 C37 S1 113.5(8) . . ?
F1 C37 F2 108.4(13) . . ?
F1 C37 F3 110.0(12) . . ?
F2 C37 S1 111.0(10) . . ?
F2 C37 F3 102.2(10) . . ?
F3 C37 S1 111.1(11) . . ?
O8 C36 H36A 109.8 . . ?
O8 C36 H36B 109.8 . . ?
O8 C36 C35 109(2) . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C36A C35A H35D 109.5 . . ?
C36A C35A H35E 109.5 . . ?
C36A C35A H35F 109.5 . . ?
O8 C36A H36C 109.5 . . ?
O8 C36A H36D 109.5 . . ?
C35A C36A O8 111(3) . . ?
C35A C36A H36C 109.5 . . ?
C35A C36A H36D 109.5 . . ?
H36C C36A H36D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb01 O2 C13 C8 -162.0(7) 2_666 . . . ?
Yb01 O2 C13 C12 18.2(10) 2_666 . . . ?
Yb01 O6 C32 N3 -4.6(11) . . . . ?
Yb01 O6 C32 C31 175.6(5) . . . . ?
Yb01 O1 C21 C20 -11.2(12) 2_666 . . . ?
Yb01 O1 C21 C16 168.1(7) 2_666 . . . ?
Yb01 O5 N3 Zn02 2.2(6) 2_666 . . . ?
Yb01 O5 N3 Zn02 178.8(2) . . . . ?
Yb01 O5 N3 C32 -176.1(5) 2_666 . . . ?
Yb01 O5 N3 C32 0.6(8) . . . . ?
Yb01 O7 C33 C34 111.2(9) . . . . ?
Yb01 O3 C12 C13 -12.7(10) 2_666 . . . ?
Yb01 O3 C12 C11 166.9(8) 2_666 . . . ?
Yb01 O4 C20 C21 7.9(10) 2_666 . . . ?
Yb01 O4 C20 C19 -172.9(8) 2_666 . . . ?
Yb01 C13 C8 C9 155.5(12) 2_666 . . . ?
Yb01 C13 C8 C7 -28(2) 2_666 . . . ?
Yb01 C13 C12 O3 8.6(7) 2_666 . . . ?
Yb01 C13 C12 C11 -170.9(9) 2_666 . . . ?
Yb01 C32 C31 N4 -139.7(11) . . . . ?
Yb01 C32 C31 C30 39.4(18) . . . . ?
Zn02 O2 C13 Yb01 127.2(7) . . . 2_666 ?
Zn02 O2 C13 C8 -34.8(11) . . . . ?
Zn02 O2 C13 C12 145.4(6) . . . . ?
Zn02 O1 C21 C20 -143.8(7) . . . . ?
Zn02 O1 C21 C16 35.4(11) . . . . ?
Zn02 N1 C15 C16 -10.1(14) . . . . ?
Zn02 N1 C1 C2 -168.9(8) . . . . ?
Zn02 N1 C1 C6 11.0(10) . . . . ?
Zn02 N3 C32 Yb01 -177.8(8) . . . . ?
Zn02 N3 C32 O6 -174.8(5) . . . . ?
Zn02 N3 C32 C31 5.1(14) . . . . ?
Zn02 N2 C7 C8 5.9(14) . . . . ?
Zn02 N2 C6 C1 -10.1(10) . . . . ?
Zn02 N2 C6 C5 169.0(8) . . . . ?
O2 C13 C8 C9 -177.5(9) . . . . ?
O2 C13 C8 C7 -0.8(15) . . . . ?
O2 C13 C12 O3 -1.9(11) . . . . ?
O2 C13 C12 C11 178.6(8) . . . . ?
O6 C32 C31 N4 -146.9(7) . . . . ?
O6 C32 C31 C30 32.2(11) . . . . ?
O1 C21 C20 O4 0.7(12) . . . . ?
O1 C21 C20 C19 -178.6(9) . . . . ?
O1 C21 C16 C15 -1.8(16) . . . . ?
O1 C21 C16 C17 176.3(9) . . . . ?
O5 N3 C32 Yb01 -0.4(5) . . . . ?
O5 N3 C32 O6 2.7(11) . . . . ?
O5 N3 C32 C31 -177.5(6) . . . . ?
O3 C12 C11 C10 179.3(9) . . . . ?
O4 C20 C19 C18 -179.3(9) . . . . ?
N1 C15 C16 C21 -13.4(16) . . . . ?
N1 C15 C16 C17 168.5(9) . . . . ?
N1 C1 C2 C3 -178.9(9) . . . . ?
N1 C1 C6 N2 -0.7(12) . . . . ?
N1 C1 C6 C5 -179.9(8) . . . . ?
N3 C32 C31 N4 33.3(11) . . . . ?
N3 C32 C31 C30 -147.6(9) . . . . ?
N4 C23 C28 C27 -176.2(7) . . . . ?
N4 C23 C28 C29 1.7(13) . . . . ?
N4 C23 C24 C25 173.5(8) . . . . ?
N4 C31 C30 C29 1.9(15) . . . . ?
C13 C8 C9 C10 -0.9(16) . . . . ?
C13 C8 C7 N2 18.1(16) . . . . ?
C13 C12 C11 C10 -1.3(15) . . . . ?
C21 C20 C19 C18 -0.2(16) . . . . ?
C21 C16 C17 C18 5.2(17) . . . . ?
N2 C6 C5 C4 179.0(10) . . . . ?
C32 C31 C30 C29 -177.1(8) . . . . ?
C15 N1 C1 C2 3.8(14) . . . . ?
C15 N1 C1 C6 -176.3(9) . . . . ?
C15 C16 C17 C18 -176.5(11) . . . . ?
O00K S1 C37 F1 178.2(11) . . . . ?
O00K S1 C37 F2 -59.4(11) . . . . ?
O00K S1 C37 F3 53.6(12) . . . . ?
C20 C21 C16 C15 177.4(9) . . . . ?
C20 C21 C16 C17 -4.5(14) . . . . ?
C20 C19 C18 C17 0.7(18) . . . . ?
C8 C13 C12 O3 178.3(8) . . . . ?
C8 C13 C12 C11 -1.2(14) . . . . ?
C8 C9 C10 C11 -1.7(17) . . . . ?
C12 C13 C8 C9 2.3(14) . . . . ?
C12 C13 C8 C7 179.0(8) . . . . ?
C12 C11 C10 C9 2.8(17) . . . . ?
C19 C18 C17 C16 -3.3(19) . . . . ?
C16 C21 C20 O4 -178.6(8) . . . . ?
C16 C21 C20 C19 2.2(15) . . . . ?
C23 N4 C31 C32 174.4(7) . . . . ?
C23 N4 C31 C30 -4.7(13) . . . . ?
C23 C28 C27 C26 0.9(14) . . . . ?
C23 C28 C29 C30 -4.4(14) . . . . ?
C1 N1 C15 C16 178.2(8) . . . . ?
C1 C2 C3 C4 -0.6(18) . . . . ?
C1 C6 C5 C4 -1.9(16) . . . . ?
C31 N4 C23 C28 2.7(12) . . . . ?
C31 N4 C23 C24 -174.5(8) . . . . ?
C31 C30 C29 C28 2.7(15) . . . . ?
C28 C23 C24 C25 -3.7(13) . . . . ?
C28 C27 C26 C25 0.2(15) . . . . ?
C9 C8 C7 N2 -165.2(10) . . . . ?
C22 O4 C20 C21 -178.0(8) . . . . ?
C22 O4 C20 C19 1.2(14) . . . . ?
C2 C1 C6 N2 179.2(8) . . . . ?
C2 C1 C6 C5 0.1(15) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C7 N2 C6 C1 169.9(9) . . . . ?
C7 N2 C6 C5 -11.0(16) . . . . ?
C7 C8 C9 C10 -177.7(10) . . . . ?
C27 C28 C29 C30 173.4(9) . . . . ?
C29 C28 C27 C26 -177.0(9) . . . . ?
C6 N2 C7 C8 -174.0(9) . . . . ?
C6 C1 C2 C3 1.2(16) . . . . ?
C6 C5 C4 C3 2.5(18) . . . . ?
O9 S1 C37 F1 -58.7(14) . . . . ?
O9 S1 C37 F2 63.6(11) . . . . ?
O9 S1 C37 F3 176.6(10) . . . . ?
O018 S1 C37 F1 56.9(13) . . . . ?
O018 S1 C37 F2 179.3(10) . . . . ?
O018 S1 C37 F3 -67.7(11) . . . . ?
C24 C23 C28 C27 0.9(13) . . . . ?
C24 C23 C28 C29 178.8(8) . . . . ?
C24 C25 C26 C27 -3.3(16) . . . . ?
C26 C25 C24 C23 4.9(15) . . . . ?
C14 O3 C12 C13 176.1(8) . . . . ?
C14 O3 C12 C11 -4.4(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT973_yzf-413-2           
;
PROBLEM: Check Calcd Positive Resid. Density on      Yb01       2.83 eA-3  
RESPONSE: Yb01 & Zn02 is a heavy atom and this alert is often found for 
molecules of this type.
;
_vrf_PLAT910_yzf-413-2           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: These fifteen reflections were not observed throughout the 
experiment, most likely due to the reflections being obscured by the 
beamstop. In spite of this, data completeness is still 98.0%, which is 
enough for a good refinement of data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5Dy
_database_code_depnum_ccdc_archive 'CCDC 2070823'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H54 Dy2 N6 O14 Zn2, 2(C F3 O3 S)'
_chemical_formula_sum            'C46 H54 Dy2 F6 N6 O20 S2 Zn2'
_chemical_formula_weight         1644.81
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0359(8)
_cell_length_b                   12.3262(10)
_cell_length_c                   13.6183(11)
_cell_angle_alpha                107.5210(10)
_cell_angle_beta                 110.8720(10)
_cell_angle_gamma                96.2490(10)
_cell_volume                     1456.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5791
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.593
_cell_measurement_theta_min      2.502
_shelx_estimated_absorpt_T_max   0.540
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    3.517
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0854 before and 0.0318 after correction. The Ratio of minimum to maximum transmission is 0.8177. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.24
_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  0.0209
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13810
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.837
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6129
_reflns_number_total             7262
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7262
_refine_ls_number_restraints     482
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+0.1939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 S1-C21 = S1A-C21A
 1.8513 with sigma of 0.01
 C20-H7
 1.883469 with sigma of 0.02
 Dy1-H7
 2.910516 with sigma of 0.02
 O9A-O10A \\sim O8A-O10A \\sim O9A-O8A
 with sigma of 0.02
 S1-O10 \\sim S1-O8 \\sim S1-O9
 with sigma of 0.02
 F11-C21 \\sim F13-C21 \\sim F12-C21
 with sigma of 0.02
 S1A-O9A \\sim S1A-O8A \\sim S1A-O10A
 with sigma of 0.02
 F13A-C21A \\sim F12A-C21A \\sim F11A-C21A
 with sigma of 0.02
 O9A-C21A \\sim O10A-C21A \\sim O8A-C21A
 with sigma of 0.02
 F12A-F11A \\sim F13A-F12A \\sim F13A-F11A
 with sigma of 0.02
 S1A-F12A \\sim S1A-F11A \\sim S1A-F13A
 with sigma of 0.02
 O10-C21 \\sim O9-C21 \\sim O8-C21
 with sigma of 0.02
 O9-O10 \\sim O8-O10 \\sim O9-O8
 with sigma of 0.02
 F13-F12 \\sim F13-F11 \\sim F12-F11
 with sigma of 0.02
 S1-F13 \\sim S1-F11 \\sim S1-F12
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 N1-C3 \\sim N2-C3A
 with sigma of 0.02
 N2-C2 \\sim N1-C2A
 with sigma of 0.02
3. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
O8A \\sim F11A \\sim C21A \\sim F12A \\sim F13A \\sim S1A \\sim O9A \\sim O10A
\\sim O10 \\sim F11 \\sim C21 \\sim F13 \\sim S1 \\sim F12 \\sim O9 \\sim O8:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C3 \\sim C2 \\sim C1 \\sim C2A \\sim C3A \\sim C1A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 O10, F11, C21, F13, S1, F12, O9, O8, O10A, F11A, C21A, F12A, F13A, S1A, O9A,
 O8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C3A, C3, C2, C1, C2A, C1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(F11A)=Sof(F12A)=Sof(C21A)=Sof(F13A)=Sof(S1A)=Sof(O9A)=Sof(O8A)=Sof(O10A)=
 1-FVAR(1)
 Sof(F11)=Sof(O9)=Sof(F13)=Sof(S1)=Sof(F12)=Sof(O8)=Sof(O10)=Sof(C21)=FVAR(1)
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=1-FVAR(2)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=
 FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C2A(H2A)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C3A(H3AA,H3AB)
7.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C16(H16), C12(H12), C14(H14), C4(H4), C6(H6), C15(H15), C7(H7A)
7.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C00S(H00A,H00B,H00C), C20(H20A,H20B,
 H20C), C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.66065(2) 0.61571(2) 0.51165(2) 0.03873(6) Uani 1 1 d D . . . .
Zn02 Zn 0.37294(5) 0.20354(4) 0.26946(4) 0.04757(11) Uani 1 1 d . . . . .
O5 O 0.5069(3) 0.4335(2) 0.4178(2) 0.0492(6) Uani 1 1 d . . . . .
O6 O 0.7071(3) 0.5042(2) 0.3644(2) 0.0519(6) Uani 1 1 d . . . . .
O1 O 0.4036(3) 0.2090(2) 0.4276(2) 0.0471(6) Uani 1 1 d . . . . .
O2 O 0.2127(3) 0.2818(2) 0.2948(2) 0.0477(6) Uani 1 1 d . . . . .
O7 O 0.8512(3) 0.7382(3) 0.4991(2) 0.0567(7) Uani 1 1 d D . . . .
H7 H 0.840(4) 0.734(3) 0.4330(10) 0.085 Uiso 1 1 d D U . . .
O3 O 0.1403(3) 0.4690(2) 0.3785(2) 0.0552(7) Uani 1 1 d . . . . .
O4 O 0.5326(3) 0.3353(3) 0.6372(2) 0.0542(7) Uani 1 1 d . . . . .
N00B N 0.5231(3) 0.3531(3) 0.3259(3) 0.0477(7) Uani 1 1 d . . . . .
C10 C 0.5195(4) 0.1778(3) 0.4839(4) 0.0489(9) Uani 1 1 d . . . . .
C18 C 0.1307(4) 0.3216(4) 0.2191(3) 0.0480(9) Uani 1 1 d . . . . .
N2 N 0.2380(5) 0.1288(3) 0.1017(3) 0.0669(10) Uani 1 1 d D . . . .
N1 N 0.4281(5) 0.0475(3) 0.2392(3) 0.0697(10) Uani 1 1 d D . . . .
C9 C 0.5930(4) 0.2413(4) 0.6002(4) 0.0525(9) Uani 1 1 d . . . . .
C17 C 0.0827(4) 0.4210(4) 0.2597(4) 0.0516(9) Uani 1 1 d . . . . .
C13 C 0.0894(5) 0.2681(4) 0.1022(4) 0.0593(11) Uani 1 1 d . . . . .
C5 C 0.5741(5) 0.0842(4) 0.4349(4) 0.0577(10) Uani 1 1 d . . . . .
C00K C 0.6293(4) 0.3987(4) 0.3065(3) 0.0489(9) Uani 1 1 d . . . . .
C8 C 0.7116(5) 0.2130(4) 0.6680(4) 0.0667(12) Uani 1 1 d . . . . .
H8 H 0.758395 0.255959 0.745236 0.080 Uiso 1 1 calc R U . . .
C16 C -0.0075(5) 0.4658(5) 0.1893(4) 0.0700(13) Uani 1 1 d . . . . .
H16 H -0.039928 0.531091 0.218048 0.084 Uiso 1 1 calc R U . . .
C12 C 0.1368(6) 0.1694(5) 0.0506(4) 0.0685(13) Uani 1 1 d . . . . .
H12 H 0.088671 0.132177 -0.027448 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6008(5) 0.4064(5) 0.7547(4) 0.0693(13) Uani 1 1 d . . . . .
H11A H 0.701925 0.440824 0.775033 0.104 Uiso 1 1 calc R U . . .
H11B H 0.595490 0.358799 0.798117 0.104 Uiso 1 1 calc R U . . .
H11C H 0.550834 0.467384 0.769895 0.104 Uiso 1 1 calc R U . . .
C14 C -0.0057(5) 0.3170(5) 0.0308(4) 0.0762(15) Uani 1 1 d . . . . .
H14 H -0.037688 0.282135 -0.047076 0.091 Uiso 1 1 calc R U . . .
C19 C 0.0947(5) 0.5716(4) 0.4278(4) 0.0686(12) Uani 1 1 d . . . . .
H19A H 0.143048 0.598596 0.508593 0.103 Uiso 1 1 calc R U . . .
H19B H -0.009851 0.551955 0.404726 0.103 Uiso 1 1 calc R U . . .
H19C H 0.120502 0.632461 0.402649 0.103 Uiso 1 1 calc R U . . .
C4 C 0.5121(5) 0.0162(4) 0.3163(4) 0.0694(13) Uani 1 1 d . . . . .
H4 H 0.534285 -0.055997 0.293583 0.083 Uiso 1 1 calc R U . . .
C00S C 0.6644(5) 0.3220(4) 0.2145(4) 0.0723(14) Uani 1 1 d . . . . .
H00A H 0.645772 0.352891 0.155348 0.108 Uiso 1 1 calc R U . . .
H00B H 0.603792 0.243927 0.184557 0.108 Uiso 1 1 calc R U . . .
H00C H 0.766019 0.320150 0.244796 0.108 Uiso 1 1 calc R U . . .
F11 F 0.5905(12) 0.5931(10) 0.1053(10) 0.160(4) Uani 0.557(5) 1 d D U P A 1
C6 C 0.6915(5) 0.0545(5) 0.5050(5) 0.0748(14) Uani 1 1 d . . . . .
H6 H 0.723895 -0.009977 0.474253 0.090 Uiso 1 1 calc R U . . .
C15 C -0.0501(5) 0.4124(5) 0.0736(4) 0.0778(15) Uani 1 1 d . . . . .
H15 H -0.110356 0.443255 0.024979 0.093 Uiso 1 1 calc R U . . .
C7 C 0.7596(5) 0.1181(5) 0.6178(5) 0.0810(16) Uani 1 1 d . . . . .
H7A H 0.839891 0.097900 0.662242 0.097 Uiso 1 1 calc R U . . .
C3 C 0.3397(13) -0.0369(7) 0.1225(7) 0.079(2) Uani 0.638(7) 1 d D U P B 1
H3A H 0.249634 -0.080417 0.117793 0.095 Uiso 0.638(7) 1 calc R U P B 1
H3B H 0.394753 -0.092162 0.099795 0.095 Uiso 0.638(7) 1 calc R U P B 1
C2 C 0.3039(12) 0.0362(7) 0.0443(7) 0.075(2) Uani 0.638(7) 1 d D U P B 1
H2 H 0.395769 0.075217 0.046282 0.090 Uiso 0.638(7) 1 calc R U P B 1
O9 O 0.8748(7) 0.7216(6) 0.3000(5) 0.0802(18) Uani 0.557(5) 1 d D U P A 1
C20 C 0.9555(6) 0.8432(5) 0.5785(5) 0.0847(16) Uani 1 1 d D . . . .
H20A H 0.905572 0.903283 0.596856 0.127 Uiso 1 1 calc R U . . .
H20B H 1.019713 0.867225 0.546864 0.127 Uiso 1 1 calc R U . . .
H20C H 1.012121 0.830296 0.645663 0.127 Uiso 1 1 calc R U . . .
F13 F 0.7577(10) 0.6072(7) 0.0516(7) 0.132(3) Uani 0.557(5) 1 d D U P A 1
C1 C 0.2114(11) -0.0474(8) -0.0719(7) 0.093(3) Uani 0.638(7) 1 d D U P B 1
H1A H 0.111474 -0.066676 -0.080716 0.139 Uiso 0.638(7) 1 calc R U P B 1
H1B H 0.246636 -0.117439 -0.085358 0.139 Uiso 0.638(7) 1 calc R U P B 1
H1C H 0.216052 -0.012246 -0.125029 0.139 Uiso 0.638(7) 1 calc R U P B 1
S1 S 0.7986(7) 0.7800(5) 0.2317(6) 0.0769(13) Uani 0.557(5) 1 d D U P A 1
F12 F 0.6102(11) 0.7106(9) 0.0245(8) 0.153(4) Uani 0.557(5) 1 d D U P A 1
O8 O 0.6979(12) 0.8291(9) 0.2714(9) 0.145(4) Uani 0.557(5) 1 d D U P A 1
O10 O 0.8830(11) 0.8555(8) 0.2030(7) 0.124(3) Uani 0.557(5) 1 d D U P A 1
C21 C 0.6807(11) 0.6664(9) 0.0954(9) 0.094(2) Uani 0.557(5) 1 d D U P A 1
F11A F 0.5151(8) 0.6742(10) 0.0737(8) 0.119(3) Uani 0.443(5) 1 d D U P A 2
F12A F 0.6686(12) 0.6521(11) 0.0011(8) 0.122(3) Uani 0.443(5) 1 d D U P A 2
C21A C 0.6494(14) 0.6647(11) 0.0931(11) 0.098(3) Uani 0.443(5) 1 d D U P A 2
F13A F 0.6616(13) 0.5674(9) 0.1154(11) 0.123(4) Uani 0.443(5) 1 d D U P A 2
S1A S 0.7795(10) 0.7932(9) 0.2108(8) 0.100(2) Uani 0.443(5) 1 d D U P A 2
O9A O 0.7485(15) 0.7817(11) 0.3007(8) 0.122(4) Uani 0.443(5) 1 d D U P A 2
O8A O 0.7433(15) 0.8843(10) 0.1789(10) 0.146(4) Uani 0.443(5) 1 d D U P A 2
O10A O 0.9133(11) 0.7667(12) 0.2058(10) 0.141(4) Uani 0.443(5) 1 d D U P A 2
C2A C 0.3949(17) -0.0054(13) 0.1136(11) 0.074(3) Uani 0.362(7) 1 d D U P B 2
H2A H 0.466572 0.037682 0.096710 0.089 Uiso 0.362(7) 1 calc R U P B 2
C3A C 0.2392(18) 0.0073(13) 0.0503(13) 0.080(3) Uani 0.362(7) 1 d D U P B 2
H3AA H 0.217305 -0.012206 -0.029253 0.096 Uiso 0.362(7) 1 calc R U P B 2
H3AB H 0.166304 -0.044793 0.057277 0.096 Uiso 0.362(7) 1 calc R U P B 2
C1A C 0.3858(18) -0.1296(11) 0.0704(12) 0.087(5) Uani 0.362(7) 1 d D U P B 2
H1AA H 0.483015 -0.142466 0.092313 0.130 Uiso 0.362(7) 1 calc R U P B 2
H1AB H 0.336262 -0.159716 -0.010486 0.130 Uiso 0.362(7) 1 calc R U P B 2
H1AC H 0.331892 -0.169131 0.100641 0.130 Uiso 0.362(7) 1 calc R U 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 Dy1 3.9190(4) 2_666 ?
Dy1 Zn02 3.2930(5) 2_666 ?
Dy1 O5 2.323(2) 2_666 ?
Dy1 O5 2.274(2) . ?
Dy1 O6 2.296(2) . ?
Dy1 O1 2.318(2) 2_666 ?
Dy1 O2 2.327(2) 2_666 ?
Dy1 O7 2.393(3) . ?
Dy1 O3 2.566(3) 2_666 ?
Dy1 O4 2.535(3) 2_666 ?
Zn02 O1 2.043(3) . ?
Zn02 O2 2.042(3) . ?
Zn02 N00B 1.994(3) . ?
Zn02 N2 2.039(4) . ?
Zn02 N1 2.023(4) . ?
O5 N00B 1.417(4) . ?
O6 C00K 1.283(5) . ?
O1 C10 1.315(4) . ?
O2 C18 1.330(4) . ?
O7 H7 0.850(9) . ?
O7 C20 1.412(5) . ?
O3 C17 1.409(5) . ?
O3 C19 1.447(5) . ?
O4 C9 1.408(5) . ?
O4 C11 1.429(5) . ?
N00B C00K 1.297(5) . ?
C10 C9 1.401(6) . ?
C10 C5 1.418(6) . ?
C18 C17 1.396(6) . ?
C18 C13 1.407(6) . ?
N2 C12 1.260(6) . ?
N2 C2 1.532(9) . ?
N2 C3A 1.454(13) . ?
N1 C4 1.283(6) . ?
N1 C3 1.482(9) . ?
N1 C2A 1.529(14) . ?
C9 C8 1.375(6) . ?
C17 C16 1.362(6) . ?
C13 C12 1.431(7) . ?
C13 C14 1.428(7) . ?
C5 C4 1.432(7) . ?
C5 C6 1.392(7) . ?
C00K C00S 1.504(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.395(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.390(7) . ?
C12 H12 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.345(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C4 H4 0.9300 . ?
C00S H00A 0.9600 . ?
C00S H00B 0.9600 . ?
C00S H00C 0.9600 . ?
F11 C21 1.279(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(8) . ?
C15 H15 0.9300 . ?
C7 H7A 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.565(10) . ?
C2 H2 0.9800 . ?
C2 C1 1.480(11) . ?
O9 S1 1.408(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
F13 C21 1.294(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
S1 O8 1.416(9) . ?
S1 O10 1.421(9) . ?
S1 C21 1.821(8) . ?
F12 C21 1.282(11) . ?
F11A C21A 1.304(12) . ?
F12A C21A 1.302(12) . ?
C21A F13A 1.330(13) . ?
C21A S1A 1.820(9) . ?
S1A O9A 1.407(11) . ?
S1A O8A 1.362(12) . ?
S1A O10A 1.436(11) . ?
C2A H2A 0.9800 . ?
C2A C3A 1.544(16) . ?
C2A C1A 1.444(16) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn02 Dy1 Dy1 87.237(10) 2_666 2_666 ?
O5 Dy1 Dy1 31.15(6) 2_666 2_666 ?
O5 Dy1 Dy1 31.89(6) . 2_666 ?
O5 Dy1 Zn02 119.11(6) . 2_666 ?
O5 Dy1 Zn02 56.11(6) 2_666 2_666 ?
O5 Dy1 O5 63.05(10) . 2_666 ?
O5 Dy1 O6 67.03(9) . . ?
O5 Dy1 O1 126.80(9) . 2_666 ?
O5 Dy1 O2 77.13(9) 2_666 2_666 ?
O5 Dy1 O2 129.22(9) . 2_666 ?
O5 Dy1 O7 139.88(9) . . ?
O5 Dy1 O7 157.00(9) 2_666 . ?
O5 Dy1 O3 95.41(9) 2_666 2_666 ?
O5 Dy1 O3 89.94(10) . 2_666 ?
O5 Dy1 O4 91.59(9) 2_666 2_666 ?
O5 Dy1 O4 82.84(10) . 2_666 ?
O6 Dy1 Dy1 98.88(7) . 2_666 ?
O6 Dy1 Zn02 173.79(6) . 2_666 ?
O6 Dy1 O5 129.98(9) . 2_666 ?
O6 Dy1 O1 140.11(10) . 2_666 ?
O6 Dy1 O2 138.13(9) . 2_666 ?
O6 Dy1 O7 73.02(10) . . ?
O6 Dy1 O3 81.36(9) . 2_666 ?
O6 Dy1 O4 85.20(10) . 2_666 ?
O1 Dy1 Dy1 102.68(6) 2_666 2_666 ?
O1 Dy1 Zn02 37.93(6) 2_666 2_666 ?
O1 Dy1 O5 77.52(9) 2_666 2_666 ?
O1 Dy1 O2 67.32(9) 2_666 2_666 ?
O1 Dy1 O7 83.00(10) 2_666 . ?
O1 Dy1 O3 129.80(9) 2_666 2_666 ?
O1 Dy1 O4 63.18(9) 2_666 2_666 ?
O2 Dy1 Dy1 103.59(7) 2_666 2_666 ?
O2 Dy1 Zn02 37.92(6) 2_666 2_666 ?
O2 Dy1 O7 84.19(9) 2_666 . ?
O2 Dy1 O3 62.69(9) 2_666 2_666 ?
O2 Dy1 O4 130.50(9) 2_666 2_666 ?
O7 Dy1 Dy1 171.65(7) . 2_666 ?
O7 Dy1 Zn02 100.90(7) . 2_666 ?
O7 Dy1 O3 87.70(10) . 2_666 ?
O7 Dy1 O4 90.41(10) . 2_666 ?
O3 Dy1 Dy1 93.17(7) 2_666 2_666 ?
O3 Dy1 Zn02 97.29(6) 2_666 2_666 ?
O4 Dy1 Dy1 86.80(7) 2_666 2_666 ?
O4 Dy1 Zn02 96.30(6) 2_666 2_666 ?
O4 Dy1 O3 166.40(9) 2_666 2_666 ?
O1 Zn02 Dy1 44.22(7) . 2_666 ?
O2 Zn02 Dy1 44.46(7) . 2_666 ?
O2 Zn02 O1 78.15(10) . . ?
N00B Zn02 Dy1 73.06(8) . 2_666 ?
N00B Zn02 O1 93.96(12) . . ?
N00B Zn02 O2 95.27(11) . . ?
N00B Zn02 N2 119.36(15) . . ?
N00B Zn02 N1 121.04(15) . . ?
N2 Zn02 Dy1 133.11(12) . 2_666 ?
N2 Zn02 O1 145.29(14) . . ?
N2 Zn02 O2 88.66(14) . . ?
N1 Zn02 Dy1 132.96(12) . 2_666 ?
N1 Zn02 O1 88.76(14) . . ?
N1 Zn02 O2 142.30(14) . . ?
N1 Zn02 N2 82.33(17) . . ?
Dy1 O5 Dy1 116.95(10) . 2_666 ?
N00B O5 Dy1 119.86(19) . . ?
N00B O5 Dy1 123.02(19) . 2_666 ?
C00K O6 Dy1 118.7(2) . . ?
Zn02 O1 Dy1 97.85(10) . 2_666 ?
C10 O1 Dy1 126.6(2) . 2_666 ?
C10 O1 Zn02 117.6(2) . . ?
Zn02 O2 Dy1 97.62(10) . 2_666 ?
C18 O2 Dy1 126.9(2) . 2_666 ?
C18 O2 Zn02 120.3(2) . . ?
Dy1 O7 H7 116.2(14) . . ?
C20 O7 Dy1 131.3(3) . . ?
C20 O7 H7 109.0(15) . . ?
C17 O3 Dy1 117.6(2) . 2_666 ?
C17 O3 C19 116.5(3) . . ?
C19 O3 Dy1 125.4(3) . 2_666 ?
C9 O4 Dy1 117.8(2) . 2_666 ?
C9 O4 C11 116.9(3) . . ?
C11 O4 Dy1 124.6(3) . 2_666 ?
O5 N00B Zn02 107.7(2) . . ?
C00K N00B Zn02 140.7(3) . . ?
C00K N00B O5 111.6(3) . . ?
O1 C10 C9 117.3(3) . . ?
O1 C10 C5 124.5(4) . . ?
C9 C10 C5 118.2(4) . . ?
O2 C18 C17 117.1(4) . . ?
O2 C18 C13 123.5(4) . . ?
C17 C18 C13 119.4(4) . . ?
C12 N2 Zn02 124.8(3) . . ?
C12 N2 C2 124.8(5) . . ?
C12 N2 C3A 119.4(7) . . ?
C2 N2 Zn02 108.7(4) . . ?
C3A N2 Zn02 113.7(7) . . ?
C4 N1 Zn02 124.0(3) . . ?
C4 N1 C3 121.9(5) . . ?
C4 N1 C2A 125.3(7) . . ?
C3 N1 Zn02 113.1(4) . . ?
C2A N1 Zn02 108.1(6) . . ?
C10 C9 O4 112.5(3) . . ?
C8 C9 O4 125.2(4) . . ?
C8 C9 C10 122.3(4) . . ?
C18 C17 O3 112.9(3) . . ?
C16 C17 O3 125.1(4) . . ?
C16 C17 C18 122.0(4) . . ?
C18 C13 C12 124.7(4) . . ?
C18 C13 C14 117.1(5) . . ?
C14 C13 C12 118.1(4) . . ?
C10 C5 C4 123.2(4) . . ?
C6 C5 C10 118.9(4) . . ?
C6 C5 C4 117.9(4) . . ?
O6 C00K N00B 122.8(3) . . ?
O6 C00K C00S 119.4(3) . . ?
N00B C00K C00S 117.8(4) . . ?
C9 C8 H8 120.9 . . ?
C9 C8 C7 118.1(5) . . ?
C7 C8 H8 120.9 . . ?
C17 C16 H16 120.6 . . ?
C17 C16 C15 118.8(5) . . ?
C15 C16 H16 120.6 . . ?
N2 C12 C13 125.6(4) . . ?
N2 C12 H12 117.2 . . ?
C13 C12 H12 117.2 . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C4 C5 124.9(4) . . ?
N1 C4 H4 117.5 . . ?
C5 C4 H4 117.5 . . ?
C00K C00S H00A 109.5 . . ?
C00K C00S H00B 109.5 . . ?
C00K C00S H00C 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.2(5) . . ?
C14 C15 H15 119.4 . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7A 119.3 . . ?
N1 C3 H3A 110.3 . . ?
N1 C3 H3B 110.3 . . ?
N1 C3 C2 107.0(7) . . ?
H3A C3 H3B 108.6 . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
N2 C2 C3 103.2(7) . . ?
N2 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
C1 C2 N2 118.6(8) . . ?
C1 C2 C3 107.2(8) . . ?
C1 C2 H2 109.1 . . ?
O7 C20 H20A 109.5 . . ?
O7 C20 H20B 109.5 . . ?
O7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O9 S1 O8 110.5(7) . . ?
O9 S1 O10 117.3(6) . . ?
O9 S1 C21 106.1(5) . . ?
O8 S1 O10 114.8(7) . . ?
O8 S1 C21 103.6(6) . . ?
O10 S1 C21 102.9(6) . . ?
F11 C21 F13 106.9(10) . . ?
F11 C21 S1 111.2(8) . . ?
F11 C21 F12 110.0(10) . . ?
F13 C21 S1 110.8(7) . . ?
F12 C21 F13 106.4(9) . . ?
F12 C21 S1 111.4(8) . . ?
F11A C21A F13A 107.2(10) . . ?
F11A C21A S1A 110.2(9) . . ?
F12A C21A F11A 107.9(10) . . ?
F12A C21A F13A 108.5(11) . . ?
F12A C21A S1A 111.5(9) . . ?
F13A C21A S1A 111.3(9) . . ?
O9A S1A C21A 101.2(8) . . ?
O9A S1A O10A 117.1(9) . . ?
O8A S1A C21A 103.7(8) . . ?
O8A S1A O9A 117.0(9) . . ?
O8A S1A O10A 114.9(9) . . ?
O10A S1A C21A 98.7(7) . . ?
N1 C2A H2A 110.2 . . ?
N1 C2A C3A 105.8(11) . . ?
C3A C2A H2A 110.2 . . ?
C1A C2A N1 115.3(12) . . ?
C1A C2A H2A 110.2 . . ?
C1A C2A C3A 104.9(13) . . ?
N2 C3A C2A 106.7(11) . . ?
N2 C3A H3AA 110.4 . . ?
N2 C3A H3AB 110.4 . . ?
C2A C3A H3AA 110.4 . . ?
C2A C3A H3AB 110.4 . . ?
H3AA C3A H3AB 108.6 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O5 N00B Zn02 178.52(12) . . . . ?
Dy1 O5 N00B Zn02 3.2(3) 2_666 . . . ?
Dy1 O5 N00B C00K -176.1(2) 2_666 . . . ?
Dy1 O5 N00B C00K -0.8(4) . . . . ?
Dy1 O6 C00K N00B 1.7(5) . . . . ?
Dy1 O6 C00K C00S -176.2(3) . . . . ?
Dy1 O1 C10 C9 16.4(5) 2_666 . . . ?
Dy1 O1 C10 C5 -164.0(3) 2_666 . . . ?
Dy1 O2 C18 C17 -18.3(5) 2_666 . . . ?
Dy1 O2 C18 C13 162.6(3) 2_666 . . . ?
Dy1 O3 C17 C18 8.1(4) 2_666 . . . ?
Dy1 O3 C17 C16 -170.3(3) 2_666 . . . ?
Dy1 O4 C9 C10 -8.5(4) 2_666 . . . ?
Dy1 O4 C9 C8 170.9(3) 2_666 . . . ?
Zn02 O1 C10 C9 141.9(3) . . . . ?
Zn02 O1 C10 C5 -38.5(5) . . . . ?
Zn02 O2 C18 C17 -147.4(3) . . . . ?
Zn02 O2 C18 C13 33.5(5) . . . . ?
Zn02 N00B C00K O6 -179.6(3) . . . . ?
Zn02 N00B C00K C00S -1.6(7) . . . . ?
Zn02 N2 C12 C13 -6.3(7) . . . . ?
Zn02 N2 C2 C3 48.9(7) . . . . ?
Zn02 N2 C2 C1 167.2(6) . . . . ?
Zn02 N2 C3A C2A -31.5(15) . . . . ?
Zn02 N1 C4 C5 2.7(7) . . . . ?
Zn02 N1 C3 C2 33.1(10) . . . . ?
Zn02 N1 C2A C3A -46.9(13) . . . . ?
Zn02 N1 C2A C1A -162.3(11) . . . . ?
O5 N00B C00K O6 -0.6(5) . . . . ?
O5 N00B C00K C00S 177.3(4) . . . . ?
O1 C10 C9 O4 -3.5(5) . . . . ?
O1 C10 C9 C8 177.2(4) . . . . ?
O1 C10 C5 C4 3.1(7) . . . . ?
O1 C10 C5 C6 -175.4(4) . . . . ?
O2 C18 C17 O3 4.7(5) . . . . ?
O2 C18 C17 C16 -176.9(4) . . . . ?
O2 C18 C13 C12 -4.0(7) . . . . ?
O2 C18 C13 C14 176.6(4) . . . . ?
O3 C17 C16 C15 176.8(4) . . . . ?
O4 C9 C8 C7 -178.8(4) . . . . ?
C10 C9 C8 C7 0.4(7) . . . . ?
C10 C5 C4 N1 18.0(8) . . . . ?
C10 C5 C6 C7 -4.1(7) . . . . ?
C18 C17 C16 C15 -1.5(7) . . . . ?
C18 C13 C12 N2 -11.8(8) . . . . ?
C18 C13 C14 C15 2.1(7) . . . . ?
N1 C3 C2 N2 -52.2(10) . . . . ?
N1 C3 C2 C1 -178.2(8) . . . . ?
N1 C2A C3A N2 50.2(16) . . . . ?
C9 C10 C5 C4 -177.3(4) . . . . ?
C9 C10 C5 C6 4.2(6) . . . . ?
C9 C8 C7 C6 -0.3(8) . . . . ?
C17 C18 C13 C12 177.0(4) . . . . ?
C17 C18 C13 C14 -2.5(6) . . . . ?
C17 C16 C15 C14 1.0(8) . . . . ?
C13 C18 C17 O3 -176.2(3) . . . . ?
C13 C18 C17 C16 2.2(6) . . . . ?
C13 C14 C15 C16 -1.4(8) . . . . ?
C5 C10 C9 O4 176.9(3) . . . . ?
C5 C10 C9 C8 -2.4(6) . . . . ?
C5 C6 C7 C8 2.2(8) . . . . ?
C12 N2 C2 C3 -145.4(7) . . . . ?
C12 N2 C2 C1 -27.1(10) . . . . ?
C12 N2 C3A C2A 163.8(10) . . . . ?
C12 C13 C14 C15 -177.4(5) . . . . ?
C11 O4 C9 C10 -179.4(4) . . . . ?
C11 O4 C9 C8 -0.1(6) . . . . ?
C14 C13 C12 N2 167.7(5) . . . . ?
C19 O3 C17 C18 -179.3(4) . . . . ?
C19 O3 C17 C16 2.3(6) . . . . ?
C4 N1 C3 C2 -157.9(7) . . . . ?
C4 N1 C2A C3A 150.7(10) . . . . ?
C4 N1 C2A C1A 35.2(17) . . . . ?
C4 C5 C6 C7 177.3(5) . . . . ?
C6 C5 C4 N1 -163.5(5) . . . . ?
C3 N1 C4 C5 -165.1(7) . . . . ?
C2 N2 C12 C13 -169.8(6) . . . . ?
O9 S1 C21 F11 59.7(10) . . . . ?
O9 S1 C21 F13 -59.0(9) . . . . ?
O9 S1 C21 F12 -177.3(9) . . . . ?
O8 S1 C21 F11 -56.7(11) . . . . ?
O8 S1 C21 F13 -175.4(9) . . . . ?
O8 S1 C21 F12 66.3(11) . . . . ?
O10 S1 C21 F11 -176.6(10) . . . . ?
O10 S1 C21 F13 64.7(10) . . . . ?
O10 S1 C21 F12 -53.5(10) . . . . ?
F11A C21A S1A O9A 65.9(11) . . . . ?
F11A C21A S1A O8A -55.7(12) . . . . ?
F11A C21A S1A O10A -174.0(10) . . . . ?
F12A C21A S1A O9A -174.2(11) . . . . ?
F12A C21A S1A O8A 64.1(12) . . . . ?
F12A C21A S1A O10A -54.2(12) . . . . ?
F13A C21A S1A O9A -52.9(11) . . . . ?
F13A C21A S1A O8A -174.5(11) . . . . ?
F13A C21A S1A O10A 67.1(12) . . . . ?
C2A N1 C4 C5 162.4(9) . . . . ?
C3A N2 C12 C13 156.6(10) . . . . ?
C1A C2A C3A N2 172.6(12) . . . . ?

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

data_myx-21
_database_code_depnum_ccdc_archive 'CCDC 2070819'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C68 H60 Dy2 N8 O14 Zn2, 2(C F3 O3 S), 2(C2 H6 O)'
_chemical_formula_sum            'C74 H72 Dy2 F6 N8 O22 S2 Zn2'
_chemical_formula_weight         2059.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 S O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4595(8)
_cell_length_b                   13.0291(9)
_cell_length_c                   14.9566(13)
_cell_angle_alpha                66.441(7)
_cell_angle_beta                 75.472(7)
_cell_angle_gamma                85.913(6)
_cell_volume                     1980.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8932
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.4246
_cell_measurement_theta_min      2.8512
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27617
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         2.854
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840  -99.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840  -19.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840   57.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega  -17.00   20.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.4777  -99.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega  -98.00  -46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.4777  178.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega    7.00   49.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.4777   77.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega  -13.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.4777  -99.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840  178.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega  -24.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840   19.0000 -120.0000 117

#__ type_ start__ end____ width___ exp.time_
 10 omega  -48.00   -9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840  -57.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   20.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.4777  -99.0000   60.0000 45
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0387539000
_diffrn_orient_matrix_UB_12      0.0425792000
_diffrn_orient_matrix_UB_13      0.0068688000
_diffrn_orient_matrix_UB_21      -0.0440270000
_diffrn_orient_matrix_UB_22      -0.0414047000
_diffrn_orient_matrix_UB_23      0.0355307000
_diffrn_orient_matrix_UB_31      0.0255468000
_diffrn_orient_matrix_UB_32      -0.0019064000
_diffrn_orient_matrix_UB_33      0.0391812000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7910
_reflns_number_total             9053
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9053
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.060
_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)+(0.0259P)²+0.9111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 C23-H5
 1.909566 with sigma of 0.02
 Dy1-H5
 2.893432 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C35(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C13(H13), C15(H15), C20(H20), C11(H11), C5(H5A), C34(H34), C4(H4),
 C10(H10), C6(H6), C32(H32), C28(H28), C31(H31), C8(H8), C12(H12), C33(H33),
 C27(H27), C18(H18)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C36(H36A,H36B,H36C)
4.d Idealised tetrahedral OH refined as rotating group:
 O8(H8A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.36670(2) -0.10949(2) 0.08159(2) 0.03246(4) Uani 1 1 d D . . . .
Zn1 Zn 0.32968(3) 0.00444(3) 0.25121(2) 0.03464(7) Uani 1 1 d . . . . .
S1 S 0.08778(7) 0.60253(7) 0.67739(6) 0.05078(19) Uani 1 1 d . . . . .
O3 O 0.22982(16) -0.01798(16) 0.16377(13) 0.0369(4) Uani 1 1 d . . . . .
O7 O 0.48236(17) 0.04013(16) 0.06159(13) 0.0419(5) Uani 1 1 d . . . . .
O5 O 0.2234(2) -0.25701(19) 0.16437(15) 0.0533(6) Uani 1 1 d D . . . .
H5 H 0.218(3) -0.3074(19) 0.1431(17) 0.080 Uiso 1 1 d D U . . .
O6 O 0.36932(17) -0.19234(17) -0.02909(14) 0.0432(5) Uani 1 1 d . . . . .
O1 O 0.52307(18) -0.24715(17) 0.14268(15) 0.0479(5) Uani 1 1 d . . . . .
O2 O 0.38561(16) -0.14681(15) 0.24307(13) 0.0364(4) Uani 1 1 d . . . . .
N2 N 0.1801(2) 0.06419(19) 0.31774(16) 0.0378(5) Uani 1 1 d . . . . .
O4 O 0.21864(18) 0.01359(18) -0.01364(14) 0.0449(5) Uani 1 1 d . . . . .
O11 O 0.1564(2) 0.5130(2) 0.7288(2) 0.0740(7) Uani 1 1 d . . . . .
F2 F 0.0874(4) 0.7034(3) 0.49015(19) 0.1482(15) Uani 1 1 d . U . . .
O8 O 0.1750(3) 0.5763(2) 0.1208(2) 0.0889(9) Uani 1 1 d . . . . .
H8A H 0.137403 0.532412 0.175913 0.133 Uiso 1 1 calc R U . . .
N3 N 0.4646(2) 0.08564(19) 0.13493(15) 0.0369(5) Uani 1 1 d . . . . .
O10 O -0.0369(2) 0.5785(3) 0.6995(2) 0.0954(10) Uani 1 1 d . . . . .
N4 N 0.42962(19) 0.23854(19) 0.22675(16) 0.0359(5) Uani 1 1 d . . . . .
N1 N 0.3534(2) -0.0598(2) 0.39362(16) 0.0406(5) Uani 1 1 d . . . . .
F1 F 0.2554(3) 0.6380(3) 0.5150(2) 0.1468(14) Uani 1 1 d . . . . .
F3 F 0.1178(3) 0.5309(3) 0.5344(2) 0.1267(11) Uani 1 1 d . . . . .
C19 C -0.0002(4) 0.2192(3) 0.0351(3) 0.0738(11) Uani 1 1 d . . . . .
H19 H -0.052836 0.271773 0.005187 0.089 Uiso 1 1 calc R U . . .
O9 O 0.1156(3) 0.7093(2) 0.6735(2) 0.0917(9) Uani 1 1 d . . . . .
C23 C 0.1514(3) -0.2932(3) 0.2664(2) 0.0538(8) Uani 1 1 d D . . . .
H23A H 0.181448 -0.255809 0.301048 0.065 Uiso 1 1 calc R U . . .
H23B H 0.159247 -0.373222 0.301023 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5450(2) 0.1629(2) 0.11049(19) 0.0363(6) Uani 1 1 d . . . . .
C29 C 0.5258(3) 0.3507(2) 0.2869(2) 0.0427(6) Uani 1 1 d . . . . .
C17 C 0.1564(2) 0.0610(2) 0.12557(19) 0.0349(6) Uani 1 1 d . . . . .
C14 C 0.1839(3) 0.0533(2) 0.4156(2) 0.0420(7) Uani 1 1 d . . . . .
C13 C 0.1022(3) 0.1018(3) 0.4727(2) 0.0563(8) Uani 1 1 d . . . . .
H13 H 0.040221 0.144153 0.447451 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2756(3) -0.0115(2) 0.45495(19) 0.0441(7) Uani 1 1 d . . . . .
C15 C 0.0966(3) 0.1147(2) 0.2743(2) 0.0434(7) Uani 1 1 d . . . . .
H15 H 0.036953 0.147428 0.308227 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4225(2) 0.3043(2) 0.28029(19) 0.0372(6) Uani 1 1 d . . . . .
C20 C 0.0685(3) 0.1581(3) -0.0162(3) 0.0626(9) Uani 1 1 d . . . . .
H20 H 0.062730 0.170424 -0.080572 0.075 Uiso 1 1 calc R U . . .
C26 C 0.5375(2) 0.2228(2) 0.17878(18) 0.0349(6) Uani 1 1 d . . . . .
C11 C 0.2037(4) 0.0238(4) 0.6049(3) 0.0751(12) Uani 1 1 d . . . . .
H11 H 0.210293 0.014211 0.668420 0.090 Uiso 1 1 calc R U . . .
C21 C 0.1445(3) 0.0797(3) 0.0289(2) 0.0430(6) Uani 1 1 d . . . . .
C22 C 0.2093(3) 0.0242(3) -0.1115(2) 0.0585(9) Uani 1 1 d . . . . .
H22A H 0.227932 0.100286 -0.158670 0.088 Uiso 1 1 calc R U . . .
H22B H 0.128752 0.003739 -0.107474 0.088 Uiso 1 1 calc R U . . .
H22C H 0.265180 -0.024447 -0.133474 0.088 Uiso 1 1 calc R U . . .
C7 C 0.5062(3) -0.1881(2) 0.3633(2) 0.0449(7) Uani 1 1 d . . . . .
C5 C 0.6783(3) -0.3023(3) 0.3450(3) 0.0647(10) Uani 1 1 d . . . . .
H5A H 0.744227 -0.339217 0.367849 0.078 Uiso 1 1 calc R U . . .
C34 C 0.5105(3) 0.4240(3) 0.3378(2) 0.0572(9) Uani 1 1 d . . . . .
H34 H 0.577922 0.454547 0.343380 0.069 Uiso 1 1 calc R U . . .
C4 C 0.6543(3) -0.3063(3) 0.2599(3) 0.0545(8) Uani 1 1 d . . . . .
H4 H 0.703712 -0.345408 0.225711 0.065 Uiso 1 1 calc R U . . .
C3 C 0.4799(2) -0.1932(2) 0.2780(2) 0.0368(6) Uani 1 1 d . . . . .
C10 C 0.2845(4) -0.0256(3) 0.5506(2) 0.0642(10) Uani 1 1 d . . . . .
H10 H 0.345310 -0.068403 0.577562 0.077 Uiso 1 1 calc R U . . .
C6 C 0.6067(3) -0.2450(3) 0.3954(3) 0.0598(9) Uani 1 1 d . . . . .
H6 H 0.624516 -0.243397 0.452116 0.072 Uiso 1 1 calc R U . . .
C16 C 0.0889(3) 0.1242(2) 0.1760(2) 0.0426(6) Uani 1 1 d . . . . .
C32 C 0.2973(3) 0.4024(3) 0.3728(2) 0.0566(8) Uani 1 1 d . . . . .
H32 H 0.221091 0.420054 0.401707 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6385(3) 0.3263(3) 0.2379(2) 0.0565(9) Uani 1 1 d . . . . .
H28 H 0.708685 0.353022 0.242791 0.068 Uiso 1 1 calc R U . . .
C31 C 0.3077(3) 0.3304(3) 0.3255(2) 0.0480(7) Uani 1 1 d . . . . .
H31 H 0.238919 0.298708 0.323245 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5569(3) -0.2519(2) 0.2271(2) 0.0417(6) Uani 1 1 d . . . . .
C24 C 0.0228(3) -0.2686(4) 0.2703(3) 0.0687(10) Uani 1 1 d . . . . .
H24A H -0.006884 -0.304522 0.235034 0.103 Uiso 1 1 calc R U . . .
H24B H 0.014240 -0.189135 0.239228 0.103 Uiso 1 1 calc R U . . .
H24C H -0.022629 -0.296216 0.339094 0.103 Uiso 1 1 calc R U . . .
C8 C 0.4316(3) -0.1323(3) 0.4222(2) 0.0490(7) Uani 1 1 d . . . . .
H8 H 0.441396 -0.150836 0.486705 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1139(4) 0.0867(3) 0.5667(3) 0.0691(11) Uani 1 1 d . . . . .
H12 H 0.060005 0.119689 0.604408 0.083 Uiso 1 1 calc R U . . .
C33 C 0.3993(4) 0.4498(3) 0.3783(2) 0.0615(9) Uani 1 1 d . . . . .
H33 H 0.390509 0.499456 0.409980 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6451(3) 0.2636(3) 0.1832(2) 0.0493(7) Uani 1 1 d . . . . .
H27 H 0.719399 0.247889 0.149299 0.059 Uiso 1 1 calc R U . . .
C18 C 0.0094(3) 0.2022(3) 0.1290(3) 0.0616(9) Uani 1 1 d . . . . .
H18 H -0.037625 0.243089 0.162593 0.074 Uiso 1 1 calc R U . . .
C1 C 0.5941(4) -0.3085(3) 0.0880(3) 0.0694(10) Uani 1 1 d . . . . .
H1A H 0.557125 -0.306818 0.036589 0.104 Uiso 1 1 calc R U . . .
H1B H 0.598931 -0.384747 0.133316 0.104 Uiso 1 1 calc R U . . .
H1C H 0.673825 -0.274912 0.057726 0.104 Uiso 1 1 calc R U . . .
C37 C 0.1392(4) 0.6198(4) 0.5484(3) 0.0761(11) Uani 1 1 d . . . . .
C35 C 0.2589(6) 0.5174(5) 0.0744(4) 0.136(2) Uani 1 1 d . U . . .
H35A H 0.318695 0.569195 0.019446 0.163 Uiso 1 1 calc R U . . .
H35B H 0.299962 0.464713 0.122575 0.163 Uiso 1 1 calc R U . . .
C36 C 0.1987(12) 0.4621(9) 0.0393(8) 0.346(10) Uani 1 1 d . . . . .
H36A H 0.149933 0.513406 -0.001382 0.519 Uiso 1 1 calc R U . . .
H36B H 0.147967 0.403759 0.094848 0.519 Uiso 1 1 calc R U . . .
H36C H 0.255419 0.429773 -0.000524 0.519 Uiso 1 1 calc R U . . .


_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 Dy1 3.9199(5) 2_655 ?
Dy1 Zn1 3.3465(4) . ?
Dy1 O3 2.3087(17) . ?
Dy1 O7 2.2830(17) 2_655 ?
Dy1 O7 2.3130(18) . ?
Dy1 O5 2.335(2) . ?
Dy1 O6 2.3033(18) . ?
Dy1 O1 2.513(2) . ?
Dy1 O2 2.3292(17) . ?
Dy1 O4 2.5452(19) . ?
Zn1 O3 2.0515(17) . ?
Zn1 O2 2.0692(18) . ?
Zn1 N2 2.027(2) . ?
Zn1 N3 1.987(2) . ?
Zn1 N1 2.036(2) . ?
S1 O11 1.423(3) . ?
S1 O10 1.411(3) . ?
S1 O9 1.425(3) . ?
S1 C37 1.794(4) . ?
O3 C17 1.319(3) . ?
O7 N3 1.410(2) . ?
O5 H5 0.848(9) . ?
O5 C23 1.442(3) . ?
O6 C25 1.294(3) 2_655 ?
O1 C2 1.389(3) . ?
O1 C1 1.437(3) . ?
O2 C3 1.321(3) . ?
N2 C14 1.425(3) . ?
N2 C15 1.285(4) . ?
O4 C21 1.389(3) . ?
O4 C22 1.445(3) . ?
F2 C37 1.307(5) . ?
O8 H8A 0.8200 . ?
O8 C35 1.406(6) . ?
N3 C25 1.291(3) . ?
N4 C30 1.374(3) . ?
N4 C26 1.312(3) . ?
N1 C9 1.416(4) . ?
N1 C8 1.276(4) . ?
F1 C37 1.302(5) . ?
F3 C37 1.307(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(5) . ?
C19 C18 1.363(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.478(5) . ?
C25 C26 1.498(3) . ?
C29 C30 1.409(4) . ?
C29 C34 1.419(4) . ?
C29 C28 1.400(4) . ?
C17 C21 1.408(4) . ?
C17 C16 1.400(4) . ?
C14 C13 1.397(4) . ?
C14 C9 1.396(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.379(5) . ?
C9 C10 1.397(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.449(4) . ?
C30 C31 1.407(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(4) . ?
C26 C27 1.403(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.373(5) . ?
C11 C12 1.362(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C7 C3 1.410(4) . ?
C7 C6 1.405(4) . ?
C7 C8 1.443(4) . ?
C5 H5A 0.9300 . ?
C5 C4 1.389(5) . ?
C5 C6 1.360(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.349(5) . ?
C4 H4 0.9300 . ?
C4 C2 1.368(4) . ?
C3 C2 1.405(4) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C16 C18 1.405(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.365(4) . ?
C32 C33 1.395(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.355(4) . ?
C31 H31 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?
C33 H33 0.9300 . ?
C27 H27 0.9300 . ?
C18 H18 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.351(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 Dy1 Dy1 87.236(9) . 2_655 ?
O3 Dy1 Dy1 104.78(5) . 2_655 ?
O3 Dy1 Zn1 37.12(4) . . ?
O3 Dy1 O7 77.96(6) . . ?
O3 Dy1 O5 84.32(7) . . ?
O3 Dy1 O1 129.96(6) . . ?
O3 Dy1 O2 66.43(6) . . ?
O3 Dy1 O4 63.24(6) . . ?
O7 Dy1 Dy1 31.24(4) . 2_655 ?
O7 Dy1 Dy1 31.70(4) 2_655 2_655 ?
O7 Dy1 Zn1 56.00(4) . . ?
O7 Dy1 Zn1 118.93(4) 2_655 . ?
O7 Dy1 O3 130.49(7) 2_655 . ?
O7 Dy1 O7 62.94(7) 2_655 . ?
O7 Dy1 O5 139.60(6) 2_655 . ?
O7 Dy1 O5 157.09(6) . . ?
O7 Dy1 O6 66.67(6) 2_655 . ?
O7 Dy1 O1 82.84(7) 2_655 . ?
O7 Dy1 O1 92.16(7) . . ?
O7 Dy1 O2 125.17(7) 2_655 . ?
O7 Dy1 O2 75.73(6) . . ?
O7 Dy1 O4 94.18(7) . . ?
O7 Dy1 O4 89.41(7) 2_655 . ?
O5 Dy1 Dy1 170.76(5) . 2_655 ?
O5 Dy1 Zn1 101.24(5) . . ?
O5 Dy1 O1 88.13(8) . . ?
O5 Dy1 O4 90.65(8) . . ?
O6 Dy1 Dy1 98.27(5) . 2_655 ?
O6 Dy1 Zn1 173.60(5) . . ?
O6 Dy1 O3 137.24(7) . . ?
O6 Dy1 O7 129.38(6) . . ?
O6 Dy1 O5 73.50(7) . . ?
O6 Dy1 O1 86.13(7) . . ?
O6 Dy1 O2 142.86(7) . . ?
O6 Dy1 O4 80.60(7) . . ?
O1 Dy1 Dy1 87.11(5) . 2_655 ?
O1 Dy1 Zn1 97.48(4) . . ?
O1 Dy1 O4 166.46(6) . . ?
O2 Dy1 Dy1 100.96(5) . 2_655 ?
O2 Dy1 Zn1 37.65(4) . . ?
O2 Dy1 O5 83.96(7) . . ?
O2 Dy1 O1 63.59(6) . . ?
O2 Dy1 O4 129.67(6) . . ?
O4 Dy1 Dy1 92.12(5) . 2_655 ?
O4 Dy1 Zn1 95.99(4) . . ?
O3 Zn1 Dy1 42.78(5) . . ?
O3 Zn1 O2 76.13(7) . . ?
O2 Zn1 Dy1 43.44(5) . . ?
N2 Zn1 Dy1 130.27(6) . . ?
N2 Zn1 O3 87.81(8) . . ?
N2 Zn1 O2 137.39(8) . . ?
N2 Zn1 N1 81.63(9) . . ?
N3 Zn1 Dy1 71.08(6) . . ?
N3 Zn1 O3 93.94(8) . . ?
N3 Zn1 O2 90.83(8) . . ?
N3 Zn1 N2 129.97(9) . . ?
N3 Zn1 N1 120.48(9) . . ?
N1 Zn1 Dy1 130.90(7) . . ?
N1 Zn1 O3 142.22(9) . . ?
N1 Zn1 O2 87.48(8) . . ?
O11 S1 O9 115.09(17) . . ?
O11 S1 C37 104.01(18) . . ?
O10 S1 O11 115.48(19) . . ?
O10 S1 O9 114.1(2) . . ?
O10 S1 C37 103.1(2) . . ?
O9 S1 C37 102.7(2) . . ?
Zn1 O3 Dy1 100.09(7) . . ?
C17 O3 Dy1 127.54(15) . . ?
C17 O3 Zn1 118.99(16) . . ?
Dy1 O7 Dy1 117.06(7) 2_655 . ?
N3 O7 Dy1 120.47(14) . 2_655 ?
N3 O7 Dy1 122.44(14) . . ?
Dy1 O5 H5 123.2(13) . . ?
C23 O5 Dy1 127.06(18) . . ?
C23 O5 H5 108.2(13) . . ?
C25 O6 Dy1 118.26(16) 2_655 . ?
C2 O1 Dy1 117.86(16) . . ?
C2 O1 C1 116.7(2) . . ?
C1 O1 Dy1 124.64(19) . . ?
Zn1 O2 Dy1 98.91(7) . . ?
C3 O2 Dy1 124.46(16) . . ?
C3 O2 Zn1 118.66(16) . . ?
C14 N2 Zn1 111.76(18) . . ?
C15 N2 Zn1 124.41(18) . . ?
C15 N2 C14 123.6(2) . . ?
C21 O4 Dy1 118.10(15) . . ?
C21 O4 C22 117.0(2) . . ?
C22 O4 Dy1 124.87(18) . . ?
C35 O8 H8A 109.5 . . ?
O7 N3 Zn1 110.47(15) . . ?
C25 N3 Zn1 138.09(17) . . ?
C25 N3 O7 111.2(2) . . ?
C26 N4 C30 117.1(2) . . ?
C9 N1 Zn1 111.69(19) . . ?
C8 N1 Zn1 123.5(2) . . ?
C8 N1 C9 124.8(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
O5 C23 H23A 109.2 . . ?
O5 C23 H23B 109.2 . . ?
O5 C23 C24 111.8(3) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
O6 C25 C26 118.4(2) 2_655 . ?
N3 C25 O6 123.2(2) . 2_655 ?
N3 C25 C26 118.4(2) . . ?
C30 C29 C34 118.7(3) . . ?
C28 C29 C30 117.7(2) . . ?
C28 C29 C34 123.5(3) . . ?
O3 C17 C21 117.0(2) . . ?
O3 C17 C16 124.1(2) . . ?
C16 C17 C21 118.9(2) . . ?
C13 C14 N2 124.2(3) . . ?
C9 C14 N2 116.2(2) . . ?
C9 C14 C13 119.6(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C9 N1 116.4(2) . . ?
C10 C9 N1 124.4(3) . . ?
C10 C9 C14 119.2(3) . . ?
N2 C15 H15 117.7 . . ?
N2 C15 C16 124.6(3) . . ?
C16 C15 H15 117.7 . . ?
N4 C30 C29 122.3(2) . . ?
N4 C30 C31 118.4(2) . . ?
C31 C30 C29 119.2(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
N4 C26 C25 117.4(2) . . ?
N4 C26 C27 124.3(2) . . ?
C27 C26 C25 118.2(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.8(3) . . ?
O4 C21 C17 113.1(2) . . ?
C20 C21 O4 125.7(3) . . ?
C20 C21 C17 121.3(3) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C7 C8 123.2(3) . . ?
C6 C7 C3 118.2(3) . . ?
C6 C7 C8 118.5(3) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C5 C4 H4 120.4 . . ?
C2 C4 C5 119.1(3) . . ?
C2 C4 H4 120.4 . . ?
O2 C3 C7 123.8(3) . . ?
O2 C3 C2 117.5(2) . . ?
C2 C3 C7 118.8(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C17 C16 C15 123.8(3) . . ?
C17 C16 C18 118.6(3) . . ?
C18 C16 C15 117.7(3) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
O1 C2 C3 112.9(2) . . ?
C4 C2 O1 125.5(3) . . ?
C4 C2 C3 121.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C8 C7 125.7(3) . . ?
N1 C8 H8 117.1 . . ?
C7 C8 H8 117.1 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C19 C18 C16 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C16 C18 H18 119.3 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F2 C37 S1 111.3(3) . . ?
F2 C37 F1 107.8(4) . . ?
F2 C37 F3 107.3(4) . . ?
F1 C37 S1 112.3(3) . . ?
F1 C37 F3 105.0(4) . . ?
F3 C37 S1 112.8(3) . . ?
O8 C35 H35A 110.0 . . ?
O8 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 O8 108.3(7) . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O3 C17 C21 11.5(3) . . . . ?
Dy1 O3 C17 C16 -170.1(2) . . . . ?
Dy1 O7 N3 Zn1 -178.48(9) 2_655 . . . ?
Dy1 O7 N3 Zn1 -0.5(2) . . . . ?
Dy1 O7 N3 C25 175.38(18) . . . . ?
Dy1 O7 N3 C25 -2.6(3) 2_655 . . . ?
Dy1 O5 C23 C24 110.6(3) . . . . ?
Dy1 O1 C2 C4 -167.7(2) . . . . ?
Dy1 O1 C2 C3 12.0(3) . . . . ?
Dy1 O2 C3 C7 162.1(2) . . . . ?
Dy1 O2 C3 C2 -18.7(3) . . . . ?
Dy1 O4 C21 C17 -5.0(3) . . . . ?
Dy1 O4 C21 C20 173.4(3) . . . . ?
Zn1 O3 C17 C21 144.2(2) . . . . ?
Zn1 O3 C17 C16 -37.3(3) . . . . ?
Zn1 O2 C3 C7 36.0(3) . . . . ?
Zn1 O2 C3 C2 -144.8(2) . . . . ?
Zn1 N2 C14 C13 170.2(2) . . . . ?
Zn1 N2 C14 C9 -10.4(3) . . . . ?
Zn1 N2 C15 C16 8.2(4) . . . . ?
Zn1 N3 C25 O6 173.6(2) . . . 2_655 ?
Zn1 N3 C25 C26 -7.6(4) . . . . ?
Zn1 N1 C9 C14 11.3(3) . . . . ?
Zn1 N1 C9 C10 -169.3(3) . . . . ?
Zn1 N1 C8 C7 -6.5(4) . . . . ?
O3 C17 C21 O4 -3.0(4) . . . . ?
O3 C17 C21 C20 178.5(3) . . . . ?
O3 C17 C16 C15 3.6(4) . . . . ?
O3 C17 C16 C18 -176.9(3) . . . . ?
O7 N3 C25 O6 -0.6(4) . . . 2_655 ?
O7 N3 C25 C26 178.2(2) . . . . ?
O6 C25 C26 N4 145.5(3) 2_655 . . . ?
O6 C25 C26 C27 -31.2(4) 2_655 . . . ?
O2 C3 C2 O1 2.8(3) . . . . ?
O2 C3 C2 C4 -177.5(3) . . . . ?
N2 C14 C13 C12 -179.7(3) . . . . ?
N2 C14 C9 N1 -0.6(4) . . . . ?
N2 C14 C9 C10 180.0(3) . . . . ?
N2 C15 C16 C17 13.5(5) . . . . ?
N2 C15 C16 C18 -166.0(3) . . . . ?
O11 S1 C37 F2 -177.3(4) . . . . ?
O11 S1 C37 F1 -56.3(4) . . . . ?
O11 S1 C37 F3 62.1(4) . . . . ?
N3 C25 C26 N4 -33.5(4) . . . . ?
N3 C25 C26 C27 149.9(3) . . . . ?
O10 S1 C37 F2 61.8(4) . . . . ?
O10 S1 C37 F1 -177.2(4) . . . . ?
O10 S1 C37 F3 -58.8(4) . . . . ?
N4 C30 C31 C32 -175.0(3) . . . . ?
N4 C26 C27 C28 -2.1(5) . . . . ?
N1 C9 C10 C11 -179.3(3) . . . . ?
C19 C20 C21 O4 -179.5(3) . . . . ?
C19 C20 C21 C17 -1.2(5) . . . . ?
O9 S1 C37 F2 -57.0(4) . . . . ?
O9 S1 C37 F1 64.0(4) . . . . ?
O9 S1 C37 F3 -177.6(3) . . . . ?
C25 C26 C27 C28 174.3(3) . . . . ?
C29 C30 C31 C32 1.8(4) . . . . ?
C29 C34 C33 C32 1.6(5) . . . . ?
C29 C28 C27 C26 -1.1(5) . . . . ?
C17 C16 C18 C19 -1.8(5) . . . . ?
C14 N2 C15 C16 -178.2(3) . . . . ?
C14 C13 C12 C11 -0.7(5) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C13 C14 C9 N1 178.8(3) . . . . ?
C13 C14 C9 C10 -0.7(4) . . . . ?
C9 N1 C8 C7 175.6(3) . . . . ?
C9 C14 C13 C12 0.9(5) . . . . ?
C15 N2 C14 C13 -4.1(4) . . . . ?
C15 N2 C14 C9 175.2(3) . . . . ?
C15 C16 C18 C19 177.7(4) . . . . ?
C30 N4 C26 C25 -172.9(2) . . . . ?
C30 N4 C26 C27 3.6(4) . . . . ?
C30 C29 C34 C33 -0.7(5) . . . . ?
C30 C29 C28 C27 2.5(5) . . . . ?
C20 C19 C18 C16 0.6(6) . . . . ?
C26 N4 C30 C29 -2.0(4) . . . . ?
C26 N4 C30 C31 174.7(3) . . . . ?
C21 C17 C16 C15 -178.0(3) . . . . ?
C21 C17 C16 C18 1.5(4) . . . . ?
C22 O4 C21 C17 177.8(3) . . . . ?
C22 O4 C21 C20 -3.8(5) . . . . ?
C7 C3 C2 O1 -178.0(2) . . . . ?
C7 C3 C2 C4 1.7(4) . . . . ?
C5 C4 C2 O1 178.9(3) . . . . ?
C5 C4 C2 C3 -0.7(5) . . . . ?
C34 C29 C30 N4 175.7(3) . . . . ?
C34 C29 C30 C31 -1.0(4) . . . . ?
C34 C29 C28 C27 -174.0(3) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C3 C7 C6 C5 1.0(5) . . . . ?
C3 C7 C8 N1 -18.2(5) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C6 C7 C3 O2 177.4(3) . . . . ?
C6 C7 C3 C2 -1.8(4) . . . . ?
C6 C7 C8 N1 165.1(3) . . . . ?
C6 C5 C4 C2 -0.2(5) . . . . ?
C16 C17 C21 O4 178.5(2) . . . . ?
C16 C17 C21 C20 0.0(4) . . . . ?
C28 C29 C30 N4 -1.0(4) . . . . ?
C28 C29 C30 C31 -177.7(3) . . . . ?
C28 C29 C34 C33 175.8(3) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C8 N1 C9 C14 -170.6(3) . . . . ?
C8 N1 C9 C10 8.8(5) . . . . ?
C8 C7 C3 O2 0.6(4) . . . . ?
C8 C7 C3 C2 -178.5(3) . . . . ?
C8 C7 C6 C5 177.9(3) . . . . ?
C12 C11 C10 C9 0.1(6) . . . . ?
C33 C32 C31 C30 -0.9(5) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C1 O1 C2 C4 2.6(4) . . . . ?
C1 O1 C2 C3 -177.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_myx-21              
;
PROBLEM:  Missing # of FCF Reflection(s) Below Th(Min) ...         24 
RESPONSE: Theta min = 2.85 deg. The theta value of the missing reflections 
are less than 2.85 deg. and therefore reflections 
were excluded.                                           
;
# end Validation Reply Form
####################################################################### 
# 
# 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_6Dy
_database_code_depnum_ccdc_archive 'CCDC 2070824'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H29 Dy N3 O7 Zn), 2(C F3 O3 S)'
_chemical_formula_sum            'C56 H58 Dy2 F6 N6 O20 S2 Zn2'
_chemical_formula_weight         1768.94
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0729(8)
_cell_length_b                   16.2803(11)
_cell_length_c                   17.2687(11)
_cell_angle_alpha                73.5570(10)
_cell_angle_beta                 88.2870(10)
_cell_angle_gamma                78.4020(10)
_cell_volume                     3187.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.541
_cell_measurement_theta_min      2.380
_shelx_estimated_absorpt_T_max   0.565
_shelx_estimated_absorpt_T_min   0.488
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0991 before and 0.0333 after correction. The Ratio of minimum to maximum transmission is 0.7158. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30241
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.872
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11947
_reflns_number_total             15905
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         15905
_refine_ls_number_restraints     842
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.087
_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)+(0.0496P)²+1.7102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 O17-H17A
 0.85 with sigma of 0.01
 S1A-C29A = S1-C29
 1.8513 with sigma of 0.01
 S2A-C56A = S2-C56
 1.8513 with sigma of 0.01
 C28-H7
 1.88953 with sigma of 0.02
 Dy01-H7
 2.939587 with sigma of 0.02
 C57-H17A
 1.891356 with sigma of 0.02
 Dy02-H17A
 2.964593 with sigma of 0.02
 S1-F1 \\sim S1-F2 \\sim S1-F3
 with sigma of 0.02
 F3-F1 \\sim F3-F2 \\sim F2-F1
 with sigma of 0.02
 F1-C29 \\sim F3-C29 \\sim F2-C29
 with sigma of 0.02
 S1-C29 \\sim S1A-C29A
 with sigma of 0.02
 F3A-C29A \\sim F2A-C29A \\sim F1A-C29A \\sim F3-C29 \\sim F1-C29 \\sim F2-C29
 with sigma of 0.02
 S1A-O9A \\sim S1-O8 \\sim S1-O9 \\sim S1A-O10A \\sim S1A-O8A \\sim S1-O10
 with sigma of 0.02
 F3A-F1A \\sim F2A-F1A \\sim F3A-F2A
 with sigma of 0.02
 S1A-F1A \\sim S1A-F3A \\sim S1A-F2A
 with sigma of 0.02
 O10A-C29A \\sim O9A-C29A \\sim O8A-C29A
 with sigma of 0.02
 O8A-O10A \\sim O9A-O10A \\sim O9A-O8A
 with sigma of 0.02
 O9-O8 \\sim O9-O10 \\sim O8-O10
 with sigma of 0.02
 O9-C29 \\sim O8-C29 \\sim O10-C29
 with sigma of 0.02
 F6-C56 \\sim F5-C56 \\sim F6A-C56A \\sim F4-C56 \\sim F4A-C56A \\sim F5A-C56A
 with sigma of 0.02
 S2-O19 \\sim S2A-O20A \\sim S2-O20 \\sim S2-O18 \\sim S2A-O19A \\sim S2A-O18A
 with sigma of 0.02
 O19A-O18A \\sim O20A-O19A \\sim O20A-O18A
 with sigma of 0.02
 S2A-C56A \\sim S2-C56
 with sigma of 0.02
 S2A-F4A \\sim S2A-F6A \\sim S2A-F5A
 with sigma of 0.02
 O20A-C56A \\sim O19A-C56A \\sim O18A-C56A
 with sigma of 0.02
 F6A-F4A \\sim F6A-F5A \\sim F5A-F4A
 with sigma of 0.02
 S2-F6 \\sim S2-F5 \\sim S2-F4
 with sigma of 0.02
 O19-O18 \\sim O20-O18 \\sim O20-O19
 with sigma of 0.02
 F6-F4 \\sim F6-F5 \\sim F5-F4
 with sigma of 0.02
 O19-C56 \\sim O18-C56 \\sim O20-C56
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F2 \\sim S1 \\sim O8 \\sim O10 \\sim C29 \\sim O9 \\sim F3 \\sim F1 \\sim F2A
\\sim F1A \\sim C29A \\sim S1A \\sim F3A \\sim O8A \\sim O10A \\sim O9A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O19 \\sim F5 \\sim O18 \\sim F4 \\sim S2 \\sim F6 \\sim O20 \\sim C56 \\sim S2A
\\sim O19A \\sim O18A \\sim O20A \\sim C56A \\sim F5A \\sim F4A \\sim F6A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 F2, S1, O8, O10, C29, O9, F3, F1, F2A, F1A, C29A, S1A, F3A, O8A, O10A, O9A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O19, F5, O18, F4, S2, F6, O20, C56, S2A, O19A, O18A, O20A, C56A, F5A, F4A, F6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(F1A)=Sof(S1A)=Sof(O8A)=Sof(O10A)=Sof(C29A)=Sof(O9A)=Sof(F2A)=Sof(F3A)=1-
 FVAR(1)
 Sof(S1)=Sof(F2)=Sof(O8)=Sof(O10)=Sof(C29)=Sof(O9)=Sof(F3)=Sof(F1)=FVAR(1)
 Sof(S2A)=Sof(O19A)=Sof(O18A)=Sof(O20A)=Sof(C56A)=Sof(F5A)=Sof(F4A)=Sof(F6A)=1-
 FVAR(2)
 Sof(O19)=Sof(F5)=Sof(O18)=Sof(F4)=Sof(S2)=Sof(F6)=Sof(O20)=Sof(C56)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C12(H12A,H12B), C11(H11A,H11B), C2(H2A,H2B), C31(H31A,H31B),
 C30(H30A,H30B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C5(H5), C34(H34), C24(H24), C32(H32), C7(H7A), C23(H23),
 C13(H13), C45(H45), C43(H43), C36(H36), C35(H35), C16(H16), C41(H41), C6(H6),
 C44(H44), C15(H15), C55(H55), C27(H27), C25(H25), C52(H52), C51(H51), C54(H54),
  C53(H53), C26(H26)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C48(H48A,H48B,H48C), C10(H10A,H10B,H10C), C39(H39A,H39B,
 H39C), C28(H28A,H28B,H28C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy01 Dy 0.61473(2) -0.07093(2) 0.58068(2) 0.02643(5) Uani 1 1 d D . . . .
Dy02 Dy 0.60941(2) 0.43150(2) 0.08637(2) 0.02792(5) Uani 1 1 d D . . . .
Zn1 Zn 0.24614(3) 0.14518(2) 0.56805(2) 0.03131(9) Uani 1 1 d . . . . .
Zn2 Zn 0.23905(3) 0.64773(3) 0.05479(2) 0.03354(9) Uani 1 1 d . . . . .
S1 S 0.8241(16) -0.0390(7) 0.8390(8) 0.081(2) Uani 0.337(5) 1 d D U P A 1
O5 O 0.44185(19) 0.01916(15) 0.55435(13) 0.0337(5) Uani 1 1 d . . . . .
O11 O 0.3254(2) 0.69546(15) -0.05029(14) 0.0354(5) Uani 1 1 d . . . . .
O1 O 0.3359(2) 0.19416(15) 0.46539(14) 0.0340(5) Uani 1 1 d . . . . .
O2 O 0.21808(19) 0.07208(14) 0.49054(13) 0.0304(5) Uani 1 1 d . . . . .
O15 O 0.4485(2) 0.53418(16) 0.04808(13) 0.0370(6) Uani 1 1 d . . . . .
O6 O 0.5423(2) -0.02597(16) 0.69103(13) 0.0373(6) Uani 1 1 d . . . . .
O12 O 0.2243(2) 0.56424(15) -0.01568(14) 0.0329(5) Uani 1 1 d . . . . .
O4 O 0.5024(2) 0.18518(16) 0.36764(14) 0.0385(6) Uani 1 1 d . . . . .
O16 O 0.5207(2) 0.47407(17) 0.19348(14) 0.0425(6) Uani 1 1 d . . . . .
O14 O 0.5115(2) 0.67961(17) -0.12843(15) 0.0423(6) Uani 1 1 d . . . . .
O3 O 0.2998(2) -0.05896(16) 0.43294(16) 0.0405(6) Uani 1 1 d . . . . .
O7 O 0.7383(2) -0.15436(17) 0.69236(15) 0.0427(6) Uani 1 1 d D . . . .
H7 H 0.754(3) -0.1316(17) 0.7286(16) 0.064 Uiso 1 1 d D U . . .
N3 N 0.3846(2) 0.05237(19) 0.61560(16) 0.0335(6) Uani 1 1 d . . . . .
O17 O 0.7339(2) 0.34967(17) 0.19946(15) 0.0442(6) Uani 1 1 d D . . . .
H17A H 0.749(3) 0.3735(17) 0.2350(17) 0.066 Uiso 1 1 d D U . . .
O13 O 0.3013(2) 0.44092(17) -0.08341(17) 0.0452(6) Uani 1 1 d . . . . .
N1 N 0.0906(3) 0.1263(2) 0.61713(19) 0.0419(7) Uani 1 1 d . . . . .
N6 N 0.3875(3) 0.5713(2) 0.10532(17) 0.0391(7) Uani 1 1 d . . . . .
N5 N 0.1974(3) 0.7759(2) 0.0609(2) 0.0500(9) Uani 1 1 d . . . . .
N2 N 0.2447(3) 0.2582(2) 0.5984(2) 0.0496(9) Uani 1 1 d . . . . .
C9 C 0.1774(3) 0.0000(2) 0.52030(18) 0.0291(7) Uani 1 1 d . . . . .
N4 N 0.1031(3) 0.6078(2) 0.1176(2) 0.0465(8) Uani 1 1 d . . . . .
C19 C 0.4062(3) 0.2479(2) 0.4629(2) 0.0363(8) Uani 1 1 d . . . . .
C18 C 0.4972(3) 0.2480(2) 0.4091(2) 0.0380(8) Uani 1 1 d . . . . .
C8 C 0.2155(3) -0.0724(2) 0.4898(2) 0.0342(7) Uani 1 1 d . . . . .
C4 C 0.0957(3) -0.0087(2) 0.5803(2) 0.0360(8) Uani 1 1 d . . . . .
C38 C 0.1853(3) 0.4914(2) 0.0112(2) 0.0340(7) Uani 1 1 d . . . . .
C21 C 0.4443(3) 0.0249(2) 0.6824(2) 0.0331(7) Uani 1 1 d . . . . .
C49 C 0.4332(3) 0.5360(2) 0.1775(2) 0.0366(8) Uani 1 1 d . . . . .
C37 C 0.2215(3) 0.4229(2) -0.0240(2) 0.0393(8) Uani 1 1 d . . . . .
C46 C 0.4894(3) 0.7502(2) -0.0965(2) 0.0404(8) Uani 1 1 d . . . . .
C47 C 0.3883(3) 0.7546(2) -0.0534(2) 0.0360(8) Uani 1 1 d . . . . .
C3 C 0.0500(3) 0.0593(3) 0.6174(2) 0.0418(9) Uani 1 1 d . . . . .
H3 H -0.016857 0.053874 0.644873 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5978(3) 0.1766(3) 0.3157(2) 0.0485(10) Uani 1 1 d . . . . .
H20A H 0.666584 0.155842 0.348013 0.073 Uiso 1 1 calc R U . . .
H20B H 0.599900 0.232406 0.278249 0.073 Uiso 1 1 calc R U . . .
H20C H 0.590358 0.135680 0.286566 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5713(4) 0.3029(3) 0.4011(3) 0.0499(10) Uani 1 1 d . . . . .
H17 H 0.629307 0.301894 0.364473 0.060 Uiso 1 1 calc R U . . .
C33 C 0.1079(3) 0.4769(3) 0.0744(2) 0.0414(9) Uani 1 1 d . . . . .
C48 C 0.6145(3) 0.6701(3) -0.1742(3) 0.0567(12) Uani 1 1 d . . . . .
H48A H 0.678935 0.662279 -0.139720 0.085 Uiso 1 1 calc R U . . .
H48B H 0.611778 0.721608 -0.218743 0.085 Uiso 1 1 calc R U . . .
H48C H 0.620434 0.620115 -0.194254 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3969(4) 0.3059(3) 0.5107(2) 0.0466(9) Uani 1 1 d . . . . .
C22 C 0.3944(3) 0.0560(2) 0.7524(2) 0.0381(8) Uani 1 1 d . . . . .
C5 C 0.0531(3) -0.0853(3) 0.6053(2) 0.0492(10) Uani 1 1 d . . . . .
H5 H -0.002155 -0.089629 0.644109 0.059 Uiso 1 1 calc R U . . .
C34 C 0.0684(4) 0.3987(3) 0.0970(3) 0.0568(12) Uani 1 1 d . . . . .
H34 H 0.015464 0.390616 0.137263 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2501(4) 0.0698(3) 0.8487(3) 0.0656(14) Uani 1 1 d . . . . .
H24 H 0.181337 0.057850 0.869736 0.079 Uiso 1 1 calc R U . . .
C32 C 0.0664(3) 0.5395(3) 0.1186(2) 0.0475(10) Uani 1 1 d . . . . .
H32 H 0.005727 0.528671 0.151738 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1746(3) -0.1481(2) 0.5165(2) 0.0428(9) Uani 1 1 d . . . . .
H7A H 0.202937 -0.195104 0.496272 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2931(4) 0.0406(3) 0.7832(2) 0.0520(11) Uani 1 1 d . . . . .
H23 H 0.252033 0.010290 0.760392 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3107(4) 0.3110(3) 0.5709(3) 0.0544(11) Uani 1 1 d . . . . .
H13 H 0.302960 0.358505 0.591856 0.065 Uiso 1 1 calc R U . . .
C45 C 0.5559(4) 0.8113(3) -0.1049(3) 0.0571(11) Uani 1 1 d . . . . .
H45 H 0.622150 0.807295 -0.133761 0.069 Uiso 1 1 calc R U . . .
C50 C 0.3781(3) 0.5740(3) 0.2425(2) 0.0468(10) Uani 1 1 d . . . . .
C42 C 0.3581(4) 0.8225(2) -0.0170(2) 0.0443(9) Uani 1 1 d . . . . .
C10 C 0.3333(4) -0.1267(3) 0.3930(3) 0.0617(13) Uani 1 1 d . . . . .
H10A H 0.391009 -0.111763 0.355175 0.093 Uiso 1 1 calc R U . . .
H10B H 0.268985 -0.132088 0.364787 0.093 Uiso 1 1 calc R U . . .
H10C H 0.362157 -0.181275 0.432423 0.093 Uiso 1 1 calc R U . . .
C43 C 0.4271(4) 0.8841(3) -0.0268(3) 0.0606(12) Uani 1 1 d . . . . .
H43 H 0.406751 0.929626 -0.003368 0.073 Uiso 1 1 calc R U . . .
C40 C 0.1038(4) 0.8056(3) 0.1108(3) 0.0741(15) Uani 1 1 d . . . . .
H40A H 0.071248 0.866550 0.084907 0.089 Uiso 1 1 calc R U . . .
H40B H 0.134938 0.801976 0.163026 0.089 Uiso 1 1 calc R U . . .
C36 C 0.1841(4) 0.3455(3) 0.0006(3) 0.0542(11) Uani 1 1 d . . . . .
H36 H 0.211135 0.301072 -0.023223 0.065 Uiso 1 1 calc R U . . .
C35 C 0.1060(5) 0.3340(3) 0.0611(3) 0.0643(13) Uani 1 1 d . . . . .
H35 H 0.079255 0.282210 0.077289 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5592(4) 0.3606(3) 0.4484(3) 0.0631(13) Uani 1 1 d . . . . .
H16 H 0.609557 0.397973 0.443674 0.076 Uiso 1 1 calc R U . . .
C41 C 0.2588(4) 0.8321(3) 0.0313(3) 0.0531(11) Uani 1 1 d . . . . .
H41 H 0.236908 0.885796 0.042014 0.064 Uiso 1 1 calc R U . . .
C6 C 0.0907(4) -0.1546(3) 0.5740(3) 0.0518(11) Uani 1 1 d . . . . .
H6 H 0.060736 -0.204954 0.590936 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1656(4) 0.2791(3) 0.6602(3) 0.0654(13) Uani 1 1 d . . . . .
H12A H 0.166462 0.337693 0.662945 0.078 Uiso 1 1 calc R U . . .
H12B H 0.190245 0.238627 0.712537 0.078 Uiso 1 1 calc R U . . .
C11 C 0.0462(4) 0.2735(3) 0.6407(3) 0.0646(14) Uani 1 1 d . . . . .
H11A H -0.006447 0.308081 0.668486 0.077 Uiso 1 1 calc R U . . .
H11B H 0.031037 0.299135 0.583171 0.077 Uiso 1 1 calc R U . . .
C44 C 0.5234(5) 0.8788(3) -0.0699(3) 0.0678(14) Uani 1 1 d . . . . .
H44 H 0.567478 0.920830 -0.075899 0.081 Uiso 1 1 calc R U . . .
C2 C 0.0246(4) 0.1828(3) 0.6638(3) 0.0640(13) Uani 1 1 d . . . . .
H2A H 0.043107 0.156112 0.720835 0.077 Uiso 1 1 calc R U . . .
H2B H -0.055375 0.185575 0.655713 0.077 Uiso 1 1 calc R U . . .
C15 C 0.4733(4) 0.3622(3) 0.5017(3) 0.0600(12) Uani 1 1 d . . . . .
H15 H 0.465474 0.401326 0.532622 0.072 Uiso 1 1 calc R U . . .
C55 C 0.3594(4) 0.6629(3) 0.2326(3) 0.0718(14) Uani 1 1 d . . . . .
H55 H 0.380770 0.699680 0.185372 0.086 Uiso 1 1 calc R U . . .
C31 C 0.0455(4) 0.6602(3) 0.1700(3) 0.0680(14) Uani 1 1 d . . . . .
H31A H 0.095875 0.654694 0.214711 0.082 Uiso 1 1 calc R U . . .
H31B H -0.021029 0.638021 0.192127 0.082 Uiso 1 1 calc R U . . .
C39 C 0.3391(5) 0.3750(3) -0.1248(3) 0.0716(15) Uani 1 1 d . . . . .
H39A H 0.390759 0.395103 -0.165840 0.107 Uiso 1 1 calc R U . . .
H39B H 0.275139 0.364312 -0.149357 0.107 Uiso 1 1 calc R U . . .
H39C H 0.376532 0.321942 -0.086842 0.107 Uiso 1 1 calc R U . . .
C27 C 0.4547(4) 0.1003(3) 0.7886(3) 0.0647(13) Uani 1 1 d . . . . .
H27 H 0.525493 0.109807 0.770043 0.078 Uiso 1 1 calc R U . . .
F2 F 1.0183(11) -0.1352(8) 0.8767(9) 0.100(4) Uani 0.337(5) 1 d D U P A 1
C28 C 0.8287(4) -0.2262(3) 0.6935(3) 0.0568(11) Uani 1 1 d D . . . .
H28A H 0.879129 -0.208620 0.650771 0.085 Uiso 1 1 calc R U . . .
H28B H 0.798594 -0.273831 0.686103 0.085 Uiso 1 1 calc R U . . .
H28C H 0.869212 -0.244579 0.744511 0.085 Uiso 1 1 calc R U . . .
C25 C 0.3075(5) 0.1155(3) 0.8821(3) 0.0697(15) Uani 1 1 d . . . . .
H25 H 0.277567 0.136467 0.924659 0.084 Uiso 1 1 calc R U . . .
C52 C 0.2956(5) 0.5577(5) 0.3723(3) 0.102(2) Uani 1 1 d . . . . .
H52 H 0.273343 0.521278 0.419429 0.122 Uiso 1 1 calc R U . . .
C57 C 0.8248(4) 0.2782(3) 0.2007(3) 0.0566(11) Uani 1 1 d D . . . .
H57A H 0.876467 0.296544 0.159099 0.085 Uiso 1 1 calc R U . . .
H57B H 0.795395 0.231044 0.191535 0.085 Uiso 1 1 calc R U . . .
H57C H 0.863711 0.258796 0.252352 0.085 Uiso 1 1 calc R U . . .
C51 C 0.3464(5) 0.5217(4) 0.3123(3) 0.0790(17) Uani 1 1 d . . . . .
H51 H 0.358486 0.461602 0.320159 0.095 Uiso 1 1 calc R U . . .
C30 C 0.0111(4) 0.7543(3) 0.1236(3) 0.0692(14) Uani 1 1 d . . . . .
H30A H -0.049137 0.781932 0.151900 0.083 Uiso 1 1 calc R U . . .
H30B H -0.019435 0.757709 0.071268 0.083 Uiso 1 1 calc R U . . .
C54 C 0.3088(5) 0.6978(4) 0.2929(4) 0.0905(19) Uani 1 1 d . . . . .
H54 H 0.295560 0.757791 0.285511 0.109 Uiso 1 1 calc R U . . .
O8 O 0.8362(11) -0.0655(9) 0.7659(7) 0.095(3) Uani 0.337(5) 1 d D U P A 1
O19 O 0.8452(6) 0.5333(4) 0.2718(4) 0.108(2) Uani 0.746(4) 1 d D U P B 1
F5 F 0.9932(9) 0.3585(5) 0.4371(4) 0.186(3) Uani 0.746(4) 1 d D U P B 1
C53 C 0.2786(5) 0.6435(5) 0.3631(3) 0.094(2) Uani 1 1 d . . . . .
H53 H 0.246434 0.666413 0.404031 0.113 Uiso 1 1 calc R U . . .
O18 O 0.8054(6) 0.3877(3) 0.3276(3) 0.0930(18) Uani 0.746(4) 1 d D U P B 1
C26 C 0.4087(5) 0.1302(4) 0.8526(3) 0.0824(17) Uani 1 1 d . . . . .
H26 H 0.448551 0.161023 0.875732 0.099 Uiso 1 1 calc R U . . .
O10 O 0.7698(11) 0.0458(7) 0.8353(9) 0.094(3) Uani 0.337(5) 1 d D U P A 1
C29 C 0.9708(16) -0.0528(8) 0.8726(9) 0.094(3) Uani 0.337(5) 1 d D U P A 1
F4 F 1.0124(7) 0.4906(5) 0.4020(5) 0.159(3) Uani 0.746(4) 1 d D U P B 1
S2 S 0.8393(3) 0.46294(19) 0.33487(19) 0.0828(8) Uani 0.746(4) 1 d D U P B 1
F6 F 1.0473(7) 0.4134(5) 0.3131(5) 0.187(3) Uani 0.746(4) 1 d D U P B 1
O9 O 0.7914(12) -0.1061(10) 0.9095(9) 0.140(4) Uani 0.337(5) 1 d D U P A 1
F3 F 1.0142(11) 0.0056(9) 0.8218(9) 0.126(4) Uani 0.337(5) 1 d D U P A 1
F1 F 0.9604(13) -0.0406(9) 0.9465(7) 0.126(4) Uani 0.337(5) 1 d D U P A 1
O20 O 0.7862(7) 0.4839(5) 0.4134(5) 0.145(3) Uani 0.746(4) 1 d D U P B 1
C56 C 0.9855(7) 0.4281(5) 0.3757(5) 0.115(2) Uani 0.746(4) 1 d D U P B 1
F1A F 0.9932(8) -0.1451(5) 0.9200(5) 0.133(3) Uani 0.663(5) 1 d D U P A 2
S1A S 0.8282(7) -0.0275(3) 0.8316(3) 0.0687(11) Uani 0.663(5) 1 d D U P A 2
O8A O 0.8344(7) 0.0460(5) 0.7730(5) 0.136(3) Uani 0.663(5) 1 d D U P A 2
O10A O 0.7724(7) -0.0170(6) 0.9037(5) 0.127(3) Uani 0.663(5) 1 d D U P A 2
C29A C 0.9747(8) -0.0700(6) 0.8678(6) 0.086(2) Uani 0.663(5) 1 d D U P A 2
O9A O 0.7982(7) -0.1039(4) 0.8164(4) 0.096(2) Uani 0.663(5) 1 d D U P A 2
F2A F 1.0431(6) -0.0737(6) 0.8067(5) 0.153(3) Uani 0.663(5) 1 d D U P A 2
F3A F 1.0098(6) -0.0177(4) 0.9060(5) 0.116(2) Uani 0.663(5) 1 d D U P A 2
S2A S 0.8435(10) 0.4386(6) 0.3630(6) 0.091(2) Uani 0.254(4) 1 d D U P B 2
O19A O 0.8762(17) 0.4161(12) 0.2900(8) 0.115(5) Uani 0.254(4) 1 d D U P B 2
O18A O 0.8387(18) 0.3654(11) 0.4370(10) 0.157(5) Uani 0.254(4) 1 d D U P B 2
O20A O 0.7749(16) 0.5209(9) 0.3596(12) 0.123(5) Uani 0.254(4) 1 d D U P B 2
C56A C 0.9840(13) 0.4509(10) 0.3899(10) 0.120(3) Uani 0.254(4) 1 d D U P B 2
F5A F 0.9691(19) 0.4651(13) 0.4586(10) 0.153(5) Uani 0.254(4) 1 d D U P B 2
F4A F 1.0150(16) 0.5099(11) 0.3313(11) 0.144(5) Uani 0.254(4) 1 d D U P B 2
F6A F 1.0469(16) 0.3715(12) 0.3971(14) 0.163(5) Uani 0.254(4) 1 d D U 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
Dy01 Dy01 3.8755(3) 2_656 ?
Dy01 Zn1 3.4004(4) 2_656 ?
Dy01 O5 2.272(2) . ?
Dy01 O5 2.316(2) 2_656 ?
Dy01 O1 2.325(2) 2_656 ?
Dy01 O2 2.332(2) 2_656 ?
Dy01 O6 2.316(2) . ?
Dy01 O4 2.510(2) 2_656 ?
Dy01 O3 2.484(2) 2_656 ?
Dy01 O7 2.380(2) . ?
Dy02 Dy02 3.8971(3) 2_665 ?
Dy02 Zn2 3.3937(4) 2_665 ?
Dy02 O11 2.308(2) 2_665 ?
Dy02 O15 2.269(2) . ?
Dy02 O15 2.323(2) 2_665 ?
Dy02 O12 2.321(2) 2_665 ?
Dy02 O16 2.314(2) . ?
Dy02 O14 2.487(3) 2_665 ?
Dy02 O17 2.397(2) . ?
Dy02 O13 2.514(3) 2_665 ?
Zn1 O1 2.094(2) . ?
Zn1 O2 2.101(2) . ?
Zn1 N3 2.029(3) . ?
Zn1 N1 2.081(3) . ?
Zn1 N2 2.048(3) . ?
Zn2 O11 2.097(2) . ?
Zn2 O12 2.099(2) . ?
Zn2 N6 2.026(3) . ?
Zn2 N5 2.079(3) . ?
Zn2 N4 2.054(3) . ?
S1 O8 1.441(12) . ?
S1 O10 1.388(12) . ?
S1 C29 1.831(9) . ?
S1 O9 1.490(12) . ?
O5 N3 1.420(3) . ?
O11 C47 1.330(4) . ?
O1 C19 1.327(4) . ?
O2 C9 1.325(4) . ?
O15 N6 1.414(3) . ?
O6 C21 1.287(4) . ?
O12 C38 1.320(4) . ?
O4 C18 1.395(4) . ?
O4 C20 1.448(4) . ?
O16 C49 1.281(4) . ?
O14 C46 1.387(5) . ?
O14 C48 1.458(4) . ?
O3 C8 1.398(4) . ?
O3 C10 1.446(4) . ?
O7 H7 0.853(9) . ?
O7 C28 1.427(5) . ?
N3 C21 1.295(4) . ?
O17 H17A 0.857(9) . ?
O17 C57 1.426(5) . ?
O13 C37 1.396(4) . ?
O13 C39 1.445(5) . ?
N1 C3 1.281(5) . ?
N1 C2 1.489(5) . ?
N6 C49 1.302(4) . ?
N5 C40 1.486(5) . ?
N5 C41 1.277(5) . ?
N2 C13 1.273(5) . ?
N2 C12 1.477(5) . ?
C9 C8 1.414(5) . ?
C9 C4 1.406(4) . ?
N4 C32 1.272(5) . ?
N4 C31 1.480(5) . ?
C19 C18 1.419(5) . ?
C19 C14 1.407(5) . ?
C18 C17 1.366(5) . ?
C8 C7 1.372(5) . ?
C4 C3 1.441(5) . ?
C4 C5 1.394(5) . ?
C38 C37 1.407(5) . ?
C38 C33 1.415(5) . ?
C21 C22 1.503(4) . ?
C49 C50 1.506(5) . ?
C37 C36 1.373(5) . ?
C46 C47 1.410(5) . ?
C46 C45 1.374(6) . ?
C47 C42 1.403(5) . ?
C3 H3 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.393(6) . ?
C33 C34 1.397(6) . ?
C33 C32 1.444(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C14 C13 1.456(6) . ?
C14 C15 1.402(6) . ?
C22 C23 1.361(5) . ?
C22 C27 1.391(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.394(5) . ?
C24 C25 1.357(7) . ?
C32 H32 0.9300 . ?
C7 H7A 0.9300 . ?
C7 C6 1.395(6) . ?
C23 H23 0.9300 . ?
C13 H13 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.384(7) . ?
C50 C55 1.380(6) . ?
C50 C51 1.358(6) . ?
C42 C43 1.399(6) . ?
C42 C41 1.448(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.363(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C30 1.501(7) . ?
C36 H36 0.9300 . ?
C36 C35 1.385(6) . ?
C35 H35 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.368(6) . ?
C41 H41 0.9300 . ?
C6 H6 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.517(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C2 1.491(7) . ?
C44 H44 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15 H15 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.390(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.494(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C26 1.388(6) . ?
F2 C29 1.331(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.349(8) . ?
C52 H52 0.9300 . ?
C52 C51 1.399(7) . ?
C52 C53 1.334(9) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C51 H51 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C54 H54 0.9300 . ?
C54 C53 1.371(8) . ?
O19 S2 1.351(6) . ?
F5 C56 1.303(9) . ?
C53 H53 0.9300 . ?
O18 S2 1.405(5) . ?
C26 H26 0.9300 . ?
C29 F3 1.285(12) . ?
C29 F1 1.345(13) . ?
F4 C56 1.324(9) . ?
S2 O20 1.578(7) . ?
S2 C56 1.838(7) . ?
F6 C56 1.345(9) . ?
F1A C29A 1.279(9) . ?
S1A O8A 1.345(7) . ?
S1A O10A 1.435(8) . ?
S1A C29A 1.823(7) . ?
S1A O9A 1.456(7) . ?
C29A F2A 1.327(9) . ?
C29A F3A 1.349(9) . ?
S2A O19A 1.432(13) . ?
S2A O18A 1.490(13) . ?
S2A O20A 1.413(12) . ?
S2A C56A 1.835(9) . ?
C56A F5A 1.272(14) . ?
C56A F4A 1.289(14) . ?
C56A F6A 1.335(14) . ?

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
Zn1 Dy01 Dy01 87.771(9) 2_656 2_656 ?
O5 Dy01 Dy01 32.02(5) 2_656 2_656 ?
O5 Dy01 Dy01 32.72(5) . 2_656 ?
O5 Dy01 Zn1 120.16(5) . 2_656 ?
O5 Dy01 Zn1 56.09(5) 2_656 2_656 ?
O5 Dy01 O5 64.75(9) . 2_656 ?
O5 Dy01 O1 76.66(8) 2_656 2_656 ?
O5 Dy01 O1 122.48(8) . 2_656 ?
O5 Dy01 O2 74.74(8) 2_656 2_656 ?
O5 Dy01 O2 131.88(8) . 2_656 ?
O5 Dy01 O6 66.98(8) . . ?
O5 Dy01 O4 82.40(9) . 2_656 ?
O5 Dy01 O4 101.37(8) 2_656 2_656 ?
O5 Dy01 O3 88.95(9) . 2_656 ?
O5 Dy01 O3 90.08(9) 2_656 2_656 ?
O5 Dy01 O7 139.93(8) . . ?
O5 Dy01 O7 155.30(8) 2_656 . ?
O1 Dy01 Dy01 100.19(6) 2_656 2_656 ?
O1 Dy01 Zn1 37.27(6) 2_656 2_656 ?
O1 Dy01 O2 67.95(8) 2_656 2_656 ?
O1 Dy01 O4 64.76(8) 2_656 2_656 ?
O1 Dy01 O3 133.47(8) 2_656 2_656 ?
O1 Dy01 O7 84.56(9) 2_656 . ?
O2 Dy01 Dy01 103.54(5) 2_656 2_656 ?
O2 Dy01 Zn1 37.47(5) 2_656 2_656 ?
O2 Dy01 O4 132.03(8) 2_656 2_656 ?
O2 Dy01 O3 65.54(8) 2_656 2_656 ?
O2 Dy01 O7 83.46(9) 2_656 . ?
O6 Dy01 Dy01 99.14(6) . 2_656 ?
O6 Dy01 Zn1 172.58(6) . 2_656 ?
O6 Dy01 O5 130.50(8) . 2_656 ?
O6 Dy01 O1 142.23(9) . 2_656 ?
O6 Dy01 O2 136.86(8) . 2_656 ?
O6 Dy01 O4 82.36(9) . 2_656 ?
O6 Dy01 O3 78.63(9) . 2_656 ?
O6 Dy01 O7 73.82(8) . . ?
O4 Dy01 Dy01 92.31(6) 2_656 2_656 ?
O4 Dy01 Zn1 100.14(6) 2_656 2_656 ?
O3 Dy01 Dy01 89.43(6) 2_656 2_656 ?
O3 Dy01 Zn1 98.88(6) 2_656 2_656 ?
O3 Dy01 O4 160.95(8) 2_656 2_656 ?
O7 Dy01 Dy01 172.60(6) . 2_656 ?
O7 Dy01 Zn1 99.37(6) . 2_656 ?
O7 Dy01 O4 84.56(9) . 2_656 ?
O7 Dy01 O3 91.37(9) . 2_656 ?
Zn2 Dy02 Dy02 87.198(10) 2_665 2_665 ?
O11 Dy02 Dy02 103.17(6) 2_665 2_665 ?
O11 Dy02 Zn2 37.39(6) 2_665 2_665 ?
O11 Dy02 O15 75.54(8) 2_665 2_665 ?
O11 Dy02 O12 67.96(8) 2_665 2_665 ?
O11 Dy02 O16 138.72(9) 2_665 . ?
O11 Dy02 O14 65.32(8) 2_665 2_665 ?
O11 Dy02 O17 79.64(9) 2_665 . ?
O11 Dy02 O13 132.11(9) 2_665 2_665 ?
O15 Dy02 Dy02 32.37(5) . 2_665 ?
O15 Dy02 Dy02 31.53(5) 2_665 2_665 ?
O15 Dy02 Zn2 55.79(5) 2_665 2_665 ?
O15 Dy02 Zn2 119.45(5) . 2_665 ?
O15 Dy02 O11 130.30(9) . 2_665 ?
O15 Dy02 O15 63.90(9) . 2_665 ?
O15 Dy02 O12 123.26(8) . 2_665 ?
O15 Dy02 O16 67.10(8) . . ?
O15 Dy02 O14 91.94(9) 2_665 2_665 ?
O15 Dy02 O14 87.80(9) . 2_665 ?
O15 Dy02 O17 143.67(8) . . ?
O15 Dy02 O17 152.38(8) 2_665 . ?
O15 Dy02 O13 84.66(9) . 2_665 ?
O15 Dy02 O13 100.79(9) 2_665 2_665 ?
O12 Dy02 Dy02 99.90(6) 2_665 2_665 ?
O12 Dy02 Zn2 37.50(6) 2_665 2_665 ?
O12 Dy02 O15 75.69(8) 2_665 2_665 ?
O12 Dy02 O14 133.27(8) 2_665 2_665 ?
O12 Dy02 O17 83.96(9) 2_665 . ?
O12 Dy02 O13 65.02(8) 2_665 2_665 ?
O16 Dy02 Dy02 99.31(6) . 2_665 ?
O16 Dy02 Zn2 173.44(6) . 2_665 ?
O16 Dy02 O15 130.66(8) . 2_665 ?
O16 Dy02 O12 140.54(9) . 2_665 ?
O16 Dy02 O14 80.70(9) . 2_665 ?
O16 Dy02 O17 76.64(9) . . ?
O16 Dy02 O13 79.78(9) . 2_665 ?
O14 Dy02 Dy02 89.88(6) 2_665 2_665 ?
O14 Dy02 Zn2 98.62(6) 2_665 2_665 ?
O14 Dy02 O13 160.48(9) 2_665 2_665 ?
O17 Dy02 Dy02 175.85(7) . 2_665 ?
O17 Dy02 Zn2 96.83(6) . 2_665 ?
O17 Dy02 O14 88.54(9) . 2_665 ?
O17 Dy02 O13 86.94(9) . 2_665 ?
O13 Dy02 Dy02 93.29(7) 2_665 2_665 ?
O13 Dy02 Zn2 100.76(6) 2_665 2_665 ?
O1 Zn1 Dy01 42.25(6) . 2_656 ?
O1 Zn1 O2 76.69(9) . . ?
O2 Zn1 Dy01 42.46(6) . 2_656 ?
N3 Zn1 Dy01 70.17(7) . 2_656 ?
N3 Zn1 O1 90.37(10) . . ?
N3 Zn1 O2 89.24(10) . . ?
N3 Zn1 N1 117.51(12) . . ?
N3 Zn1 N2 111.56(13) . . ?
N1 Zn1 Dy01 129.35(9) . 2_656 ?
N1 Zn1 O1 147.59(11) . . ?
N1 Zn1 O2 86.91(11) . . ?
N2 Zn1 Dy01 129.85(9) . 2_656 ?
N2 Zn1 O1 88.24(11) . . ?
N2 Zn1 O2 154.54(12) . . ?
N2 Zn1 N1 95.63(13) . . ?
O11 Zn2 Dy02 41.93(6) . 2_665 ?
O11 Zn2 O12 76.12(9) . . ?
O12 Zn2 Dy02 42.30(6) . 2_665 ?
N6 Zn2 Dy02 70.53(8) . 2_665 ?
N6 Zn2 O11 88.68(11) . . ?
N6 Zn2 O12 91.49(10) . . ?
N6 Zn2 N5 119.26(13) . . ?
N6 Zn2 N4 111.66(13) . . ?
N5 Zn2 Dy02 128.68(10) . 2_665 ?
N5 Zn2 O11 86.76(12) . . ?
N5 Zn2 O12 144.58(12) . . ?
N4 Zn2 Dy02 129.07(10) . 2_665 ?
N4 Zn2 O11 154.37(12) . . ?
N4 Zn2 O12 87.52(12) . . ?
N4 Zn2 N5 95.90(14) . . ?
O8 S1 C29 102.9(10) . . ?
O8 S1 O9 113.6(10) . . ?
O10 S1 O8 119.1(11) . . ?
O10 S1 C29 107.7(11) . . ?
O10 S1 O9 113.4(11) . . ?
O9 S1 C29 96.6(10) . . ?
Dy01 O5 Dy01 115.25(9) . 2_656 ?
N3 O5 Dy01 120.45(17) . . ?
N3 O5 Dy01 123.34(17) . 2_656 ?
Zn2 O11 Dy02 100.68(9) . 2_665 ?
C47 O11 Dy02 123.1(2) . 2_665 ?
C47 O11 Zn2 120.4(2) . . ?
Zn1 O1 Dy01 100.47(9) . 2_656 ?
C19 O1 Dy01 122.3(2) . 2_656 ?
C19 O1 Zn1 123.2(2) . . ?
Zn1 O2 Dy01 100.07(9) . 2_656 ?
C9 O2 Dy01 121.65(19) . 2_656 ?
C9 O2 Zn1 119.18(19) . . ?
Dy02 O15 Dy02 116.10(9) . 2_665 ?
N6 O15 Dy02 120.22(18) . . ?
N6 O15 Dy02 123.64(18) . 2_665 ?
C21 O6 Dy01 117.8(2) . . ?
Zn2 O12 Dy02 100.20(9) . 2_665 ?
C38 O12 Dy02 121.8(2) . 2_665 ?
C38 O12 Zn2 123.9(2) . . ?
C18 O4 Dy01 117.1(2) . 2_656 ?
C18 O4 C20 115.8(3) . . ?
C20 O4 Dy01 124.4(2) . 2_656 ?
C49 O16 Dy02 117.7(2) . . ?
C46 O14 Dy02 117.7(2) . 2_665 ?
C46 O14 C48 116.6(3) . . ?
C48 O14 Dy02 125.0(2) . 2_665 ?
C8 O3 Dy01 117.1(2) . 2_656 ?
C8 O3 C10 115.5(3) . . ?
C10 O3 Dy01 127.2(2) . 2_656 ?
Dy01 O7 H7 120.8(14) . . ?
C28 O7 Dy01 126.6(2) . . ?
C28 O7 H7 107.5(14) . . ?
O5 N3 Zn1 110.36(18) . . ?
C21 N3 Zn1 137.4(2) . . ?
C21 N3 O5 111.2(3) . . ?
Dy02 O17 H17A 120.8(14) . . ?
C57 O17 Dy02 126.0(2) . . ?
C57 O17 H17A 107.7(14) . . ?
C37 O13 Dy02 115.8(2) . 2_665 ?
C37 O13 C39 116.3(3) . . ?
C39 O13 Dy02 126.7(3) . 2_665 ?
C3 N1 Zn1 122.4(2) . . ?
C3 N1 C2 114.3(3) . . ?
C2 N1 Zn1 122.9(3) . . ?
O15 N6 Zn2 109.85(19) . . ?
C49 N6 Zn2 137.5(2) . . ?
C49 N6 O15 111.4(3) . . ?
C40 N5 Zn2 122.3(3) . . ?
C41 N5 Zn2 122.7(3) . . ?
C41 N5 C40 114.4(4) . . ?
C13 N2 Zn1 125.3(3) . . ?
C13 N2 C12 116.3(3) . . ?
C12 N2 Zn1 118.4(3) . . ?
O2 C9 C8 119.1(3) . . ?
O2 C9 C4 123.7(3) . . ?
C4 C9 C8 117.1(3) . . ?
C32 N4 Zn2 125.9(3) . . ?
C32 N4 C31 116.4(4) . . ?
C31 N4 Zn2 117.6(3) . . ?
O1 C19 C18 118.9(3) . . ?
O1 C19 C14 124.3(3) . . ?
C14 C19 C18 116.8(3) . . ?
O4 C18 C19 112.3(3) . . ?
C17 C18 O4 125.0(3) . . ?
C17 C18 C19 122.7(4) . . ?
O3 C8 C9 113.0(3) . . ?
C7 C8 O3 125.0(3) . . ?
C7 C8 C9 122.0(3) . . ?
C9 C4 C3 123.2(3) . . ?
C5 C4 C9 120.0(3) . . ?
C5 C4 C3 116.7(3) . . ?
O12 C38 C37 119.2(3) . . ?
O12 C38 C33 124.1(3) . . ?
C37 C38 C33 116.7(3) . . ?
O6 C21 N3 123.6(3) . . ?
O6 C21 C22 119.5(3) . . ?
N3 C21 C22 116.9(3) . . ?
O16 C49 N6 123.3(3) . . ?
O16 C49 C50 120.9(3) . . ?
N6 C49 C50 115.7(3) . . ?
O13 C37 C38 113.1(3) . . ?
C36 C37 O13 124.4(3) . . ?
C36 C37 C38 122.4(4) . . ?
O14 C46 C47 112.8(3) . . ?
C45 C46 O14 125.4(4) . . ?
C45 C46 C47 121.8(4) . . ?
O11 C47 C46 118.8(3) . . ?
O11 C47 C42 123.1(3) . . ?
C42 C47 C46 118.0(3) . . ?
N1 C3 C4 127.6(3) . . ?
N1 C3 H3 116.2 . . ?
C4 C3 H3 116.2 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.3(4) . . ?
C16 C17 H17 120.3 . . ?
C38 C33 C32 123.2(3) . . ?
C34 C33 C38 120.0(4) . . ?
C34 C33 C32 116.8(4) . . ?
O14 C48 H48A 109.5 . . ?
O14 C48 H48B 109.5 . . ?
O14 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 C14 C13 123.2(4) . . ?
C15 C14 C19 119.9(4) . . ?
C15 C14 C13 116.9(4) . . ?
C23 C22 C21 122.4(4) . . ?
C23 C22 C27 118.4(4) . . ?
C27 C22 C21 119.2(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 H34 119.4 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
N4 C32 C33 127.7(4) . . ?
N4 C32 H32 116.2 . . ?
C33 C32 H32 116.2 . . ?
C8 C7 H7A 119.9 . . ?
C8 C7 C6 120.2(4) . . ?
C6 C7 H7A 119.9 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
N2 C13 C14 127.8(4) . . ?
N2 C13 H13 116.1 . . ?
C14 C13 H13 116.1 . . ?
C46 C45 H45 120.4 . . ?
C46 C45 C44 119.3(5) . . ?
C44 C45 H45 120.4 . . ?
C55 C50 C49 120.6(4) . . ?
C51 C50 C49 120.9(4) . . ?
C51 C50 C55 118.5(4) . . ?
C47 C42 C41 123.2(4) . . ?
C43 C42 C47 119.0(4) . . ?
C43 C42 C41 117.7(4) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.5(4) . . ?
C44 C43 H43 119.2 . . ?
N5 C40 H40A 108.6 . . ?
N5 C40 H40B 108.6 . . ?
N5 C40 C30 114.5(4) . . ?
H40A C40 H40B 107.6 . . ?
C30 C40 H40A 108.6 . . ?
C30 C40 H40B 108.6 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.6(4) . . ?
C35 C36 H36 120.2 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 120.0 . . ?
N5 C41 C42 128.1(4) . . ?
N5 C41 H41 116.0 . . ?
C42 C41 H41 116.0 . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
N2 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
N2 C12 C11 111.2(4) . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C2 C11 C12 114.2(4) . . ?
C2 C11 H11A 108.7 . . ?
C2 C11 H11B 108.7 . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.4(4) . . ?
C43 C44 H44 119.8 . . ?
N1 C2 C11 113.7(4) . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C11 C2 H2A 108.8 . . ?
C11 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C50 C55 H55 119.7 . . ?
C50 C55 C54 120.5(5) . . ?
C54 C55 H55 119.7 . . ?
N4 C31 H31A 109.4 . . ?
N4 C31 H31B 109.4 . . ?
N4 C31 C30 110.9(4) . . ?
H31A C31 H31B 108.0 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
O13 C39 H39A 109.5 . . ?
O13 C39 H39B 109.5 . . ?
O13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C27 H27 120.2 . . ?
C26 C27 C22 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
O7 C28 H28A 109.5 . . ?
O7 C28 H28B 109.5 . . ?
O7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.4 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C53 C52 C51 121.1(6) . . ?
O17 C57 H57A 109.5 . . ?
O17 C57 H57B 109.5 . . ?
O17 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C51 C52 120.3(6) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C40 C30 H30A 108.4 . . ?
C40 C30 H30B 108.4 . . ?
C31 C30 C40 115.3(4) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.9(6) . . ?
C53 C54 H54 120.1 . . ?
C52 C53 C54 119.6(5) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.5(5) . . ?
C25 C26 H26 119.2 . . ?
F2 C29 S1 105.4(12) . . ?
F2 C29 F1 111.4(12) . . ?
F3 C29 S1 107.2(12) . . ?
F3 C29 F2 115.2(13) . . ?
F3 C29 F1 113.2(13) . . ?
F1 C29 S1 103.4(11) . . ?
O19 S2 O18 123.8(4) . . ?
O19 S2 O20 115.5(4) . . ?
O19 S2 C56 102.7(4) . . ?
O18 S2 O20 108.2(4) . . ?
O18 S2 C56 106.7(4) . . ?
O20 S2 C56 95.3(5) . . ?
F5 C56 F4 107.7(8) . . ?
F5 C56 S2 109.6(7) . . ?
F5 C56 F6 113.0(8) . . ?
F4 C56 S2 109.2(6) . . ?
F4 C56 F6 113.1(8) . . ?
F6 C56 S2 104.2(6) . . ?
O8A S1A O10A 116.8(6) . . ?
O8A S1A C29A 103.1(6) . . ?
O8A S1A O9A 123.4(6) . . ?
O10A S1A C29A 101.9(6) . . ?
O10A S1A O9A 106.7(6) . . ?
O9A S1A C29A 101.4(5) . . ?
F1A C29A S1A 115.3(7) . . ?
F1A C29A F2A 108.3(8) . . ?
F1A C29A F3A 103.9(8) . . ?
F2A C29A S1A 110.9(7) . . ?
F2A C29A F3A 107.0(8) . . ?
F3A C29A S1A 110.9(7) . . ?
O19A S2A O18A 117.2(10) . . ?
O19A S2A C56A 96.1(9) . . ?
O18A S2A C56A 93.6(10) . . ?
O20A S2A O19A 120.2(10) . . ?
O20A S2A O18A 117.3(10) . . ?
O20A S2A C56A 103.0(10) . . ?
F5A C56A S2A 102.9(12) . . ?
F5A C56A F4A 118.7(14) . . ?
F5A C56A F6A 111.0(14) . . ?
F4A C56A S2A 107.8(12) . . ?
F4A C56A F6A 112.2(13) . . ?
F6A C56A S2A 102.5(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy01 O5 N3 Zn1 2.6(3) 2_656 . . . ?
Dy01 O5 N3 Zn1 170.81(11) . . . . ?
Dy01 O5 N3 C21 0.6(4) . . . . ?
Dy01 O5 N3 C21 -167.7(2) 2_656 . . . ?
Dy01 O1 C19 C18 20.5(4) 2_656 . . . ?
Dy01 O1 C19 C14 -159.5(3) 2_656 . . . ?
Dy01 O2 C9 C8 -18.4(4) 2_656 . . . ?
Dy01 O2 C9 C4 162.8(2) 2_656 . . . ?
Dy01 O6 C21 N3 -0.2(5) . . . . ?
Dy01 O6 C21 C22 -179.7(2) . . . . ?
Dy01 O4 C18 C19 -13.4(4) 2_656 . . . ?
Dy01 O4 C18 C17 165.4(3) 2_656 . . . ?
Dy01 O3 C8 C9 11.1(4) 2_656 . . . ?
Dy01 O3 C8 C7 -166.8(3) 2_656 . . . ?
Dy02 O11 C47 C46 14.2(4) 2_665 . . . ?
Dy02 O11 C47 C42 -166.9(3) 2_665 . . . ?
Dy02 O15 N6 Zn2 5.2(3) 2_665 . . . ?
Dy02 O15 N6 Zn2 -172.54(12) . . . . ?
Dy02 O15 N6 C49 -2.8(4) . . . . ?
Dy02 O15 N6 C49 174.9(2) 2_665 . . . ?
Dy02 O12 C38 C37 -20.8(4) 2_665 . . . ?
Dy02 O12 C38 C33 159.2(3) 2_665 . . . ?
Dy02 O16 C49 N6 5.2(5) . . . . ?
Dy02 O16 C49 C50 -173.4(3) . . . . ?
Dy02 O14 C46 C47 -9.1(4) 2_665 . . . ?
Dy02 O14 C46 C45 171.3(3) 2_665 . . . ?
Dy02 O13 C37 C38 14.3(4) 2_665 . . . ?
Dy02 O13 C37 C36 -163.3(3) 2_665 . . . ?
Zn1 O1 C19 C18 152.6(3) . . . . ?
Zn1 O1 C19 C14 -27.4(5) . . . . ?
Zn1 O2 C9 C8 -143.8(2) . . . . ?
Zn1 O2 C9 C4 37.4(4) . . . . ?
Zn1 N3 C21 O6 -166.6(3) . . . . ?
Zn1 N3 C21 C22 12.8(6) . . . . ?
Zn1 N1 C3 C4 -5.4(6) . . . . ?
Zn1 N1 C2 C11 27.7(6) . . . . ?
Zn1 N2 C13 C14 2.9(7) . . . . ?
Zn1 N2 C12 C11 -51.2(5) . . . . ?
Zn2 O11 C47 C46 143.9(3) . . . . ?
Zn2 O11 C47 C42 -37.3(4) . . . . ?
Zn2 O12 C38 C37 -152.7(3) . . . . ?
Zn2 O12 C38 C33 27.3(4) . . . . ?
Zn2 N6 C49 O16 164.0(3) . . . . ?
Zn2 N6 C49 C50 -17.4(6) . . . . ?
Zn2 N5 C40 C30 -27.3(6) . . . . ?
Zn2 N5 C41 C42 6.4(6) . . . . ?
Zn2 N4 C32 C33 -2.5(6) . . . . ?
Zn2 N4 C31 C30 53.8(5) . . . . ?
O5 N3 C21 O6 -0.2(5) . . . . ?
O5 N3 C21 C22 179.3(3) . . . . ?
O11 C47 C42 C43 -177.0(3) . . . . ?
O11 C47 C42 C41 3.5(6) . . . . ?
O1 C19 C18 O4 -3.1(5) . . . . ?
O1 C19 C18 C17 178.0(3) . . . . ?
O1 C19 C14 C13 2.4(6) . . . . ?
O1 C19 C14 C15 -177.9(4) . . . . ?
O2 C9 C8 O3 3.6(4) . . . . ?
O2 C9 C8 C7 -178.3(3) . . . . ?
O2 C9 C4 C3 -1.9(5) . . . . ?
O2 C9 C4 C5 176.7(3) . . . . ?
O15 N6 C49 O16 -1.6(5) . . . . ?
O15 N6 C49 C50 177.0(3) . . . . ?
O6 C21 C22 C23 -121.7(4) . . . . ?
O6 C21 C22 C27 56.6(5) . . . . ?
O12 C38 C37 O13 2.6(5) . . . . ?
O12 C38 C37 C36 -179.7(3) . . . . ?
O12 C38 C33 C34 177.9(4) . . . . ?
O12 C38 C33 C32 -2.5(6) . . . . ?
O4 C18 C17 C16 -177.6(4) . . . . ?
O16 C49 C50 C55 126.4(4) . . . . ?
O16 C49 C50 C51 -53.2(6) . . . . ?
O14 C46 C47 O11 -2.3(5) . . . . ?
O14 C46 C47 C42 178.8(3) . . . . ?
O14 C46 C45 C44 179.8(4) . . . . ?
O3 C8 C7 C6 179.5(3) . . . . ?
N3 C21 C22 C23 58.8(5) . . . . ?
N3 C21 C22 C27 -122.8(4) . . . . ?
O13 C37 C36 C35 178.9(4) . . . . ?
N6 C49 C50 C55 -52.3(6) . . . . ?
N6 C49 C50 C51 128.1(5) . . . . ?
N5 C40 C30 C31 63.9(6) . . . . ?
N2 C12 C11 C2 80.3(5) . . . . ?
C9 C8 C7 C6 1.7(6) . . . . ?
C9 C4 C3 N1 -16.9(6) . . . . ?
C9 C4 C5 C6 1.5(6) . . . . ?
N4 C31 C30 C40 -79.6(5) . . . . ?
C19 C18 C17 C16 1.1(6) . . . . ?
C19 C14 C13 N2 11.7(8) . . . . ?
C19 C14 C15 C16 -1.6(7) . . . . ?
C18 C19 C14 C13 -177.6(4) . . . . ?
C18 C19 C14 C15 2.1(6) . . . . ?
C18 C17 C16 C15 -0.4(7) . . . . ?
C8 C9 C4 C3 179.4(3) . . . . ?
C8 C9 C4 C5 -2.1(5) . . . . ?
C8 C7 C6 C5 -2.4(6) . . . . ?
C4 C9 C8 O3 -177.5(3) . . . . ?
C4 C9 C8 C7 0.5(5) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C38 C37 C36 C35 1.4(6) . . . . ?
C38 C33 C34 C35 2.3(7) . . . . ?
C38 C33 C32 N4 -11.6(7) . . . . ?
C21 C22 C23 C24 179.4(4) . . . . ?
C21 C22 C27 C26 179.2(4) . . . . ?
C49 C50 C55 C54 -179.8(4) . . . . ?
C49 C50 C51 C52 179.8(5) . . . . ?
C37 C38 C33 C34 -2.1(5) . . . . ?
C37 C38 C33 C32 177.5(4) . . . . ?
C37 C36 C35 C34 -1.3(7) . . . . ?
C46 C47 C42 C43 1.9(5) . . . . ?
C46 C47 C42 C41 -177.6(4) . . . . ?
C46 C45 C44 C43 0.8(7) . . . . ?
C47 C46 C45 C44 0.2(6) . . . . ?
C47 C42 C43 C44 -0.9(7) . . . . ?
C47 C42 C41 N5 14.4(7) . . . . ?
C3 N1 C2 C11 -159.8(4) . . . . ?
C3 C4 C5 C6 -179.9(4) . . . . ?
C20 O4 C18 C19 -175.7(3) . . . . ?
C20 O4 C18 C17 3.2(5) . . . . ?
C17 C16 C15 C14 0.7(8) . . . . ?
C33 C38 C37 O13 -177.5(3) . . . . ?
C33 C38 C37 C36 0.3(5) . . . . ?
C33 C34 C35 C36 -0.5(7) . . . . ?
C48 O14 C46 C47 179.9(3) . . . . ?
C48 O14 C46 C45 0.3(5) . . . . ?
C14 C19 C18 O4 176.9(3) . . . . ?
C14 C19 C18 C17 -2.0(6) . . . . ?
C22 C27 C26 C25 1.6(8) . . . . ?
C5 C4 C3 N1 164.5(4) . . . . ?
C34 C33 C32 N4 168.0(4) . . . . ?
C24 C25 C26 C27 0.6(8) . . . . ?
C32 N4 C31 C30 -129.2(4) . . . . ?
C32 C33 C34 C35 -177.3(4) . . . . ?
C23 C22 C27 C26 -2.4(7) . . . . ?
C23 C24 C25 C26 -2.0(8) . . . . ?
C13 N2 C12 C11 132.1(4) . . . . ?
C13 C14 C15 C16 178.2(4) . . . . ?
C45 C46 C47 O11 177.3(3) . . . . ?
C45 C46 C47 C42 -1.6(5) . . . . ?
C50 C55 C54 C53 0.9(8) . . . . ?
C42 C43 C44 C45 -0.5(8) . . . . ?
C10 O3 C8 C9 -173.4(3) . . . . ?
C10 O3 C8 C7 8.6(5) . . . . ?
C43 C42 C41 N5 -165.1(4) . . . . ?
C40 N5 C41 C42 177.6(4) . . . . ?
C41 N5 C40 C30 161.5(4) . . . . ?
C41 C42 C43 C44 178.6(4) . . . . ?
C12 N2 C13 C14 179.4(4) . . . . ?
C12 C11 C2 N1 -65.7(5) . . . . ?
C2 N1 C3 C4 -178.0(4) . . . . ?
C15 C14 C13 N2 -168.1(5) . . . . ?
C55 C50 C51 C52 0.2(8) . . . . ?
C55 C54 C53 C52 -1.5(10) . . . . ?
C31 N4 C32 C33 -179.3(4) . . . . ?
C39 O13 C37 C38 -177.5(4) . . . . ?
C39 O13 C37 C36 4.8(6) . . . . ?
C27 C22 C23 C24 1.0(6) . . . . ?
C25 C24 C23 C22 1.2(7) . . . . ?
C51 C50 C55 C54 -0.2(7) . . . . ?
C51 C52 C53 C54 1.6(10) . . . . ?
O8 S1 C29 F2 -54.4(12) . . . . ?
O8 S1 C29 F3 68.8(12) . . . . ?
O8 S1 C29 F1 -171.4(11) . . . . ?
O19 S2 C56 F5 -178.8(7) . . . . ?
O19 S2 C56 F4 63.5(8) . . . . ?
O19 S2 C56 F6 -57.6(7) . . . . ?
C53 C52 C51 C50 -0.9(10) . . . . ?
O18 S2 C56 F5 -47.2(8) . . . . ?
O18 S2 C56 F4 -164.9(7) . . . . ?
O18 S2 C56 F6 74.0(7) . . . . ?
O10 S1 C29 F2 178.9(12) . . . . ?
O10 S1 C29 F3 -57.9(13) . . . . ?
O10 S1 C29 F1 61.9(12) . . . . ?
O9 S1 C29 F2 61.7(11) . . . . ?
O9 S1 C29 F3 -175.1(12) . . . . ?
O9 S1 C29 F1 -55.3(11) . . . . ?
O20 S2 C56 F5 63.5(7) . . . . ?
O20 S2 C56 F4 -54.2(8) . . . . ?
O20 S2 C56 F6 -175.2(6) . . . . ?
O8A S1A C29A F1A -174.1(8) . . . . ?
O8A S1A C29A F2A -50.6(9) . . . . ?
O8A S1A C29A F3A 68.2(9) . . . . ?
O10A S1A C29A F1A 64.4(9) . . . . ?
O10A S1A C29A F2A -172.0(8) . . . . ?
O10A S1A C29A F3A -53.3(9) . . . . ?
O9A S1A C29A F1A -45.6(9) . . . . ?
O9A S1A C29A F2A 78.0(8) . . . . ?
O9A S1A C29A F3A -163.3(7) . . . . ?
O19A S2A C56A F5A -175.4(13) . . . . ?
O19A S2A C56A F4A 58.5(14) . . . . ?
O19A S2A C56A F6A -60.1(13) . . . . ?
O18A S2A C56A F5A -57.5(13) . . . . ?
O18A S2A C56A F4A 176.4(13) . . . . ?
O18A S2A C56A F6A 57.8(13) . . . . ?
O20A S2A C56A F5A 61.7(14) . . . . ?
O20A S2A C56A F4A -64.5(14) . . . . ?
O20A S2A C56A F6A 176.9(14) . . . . ?

_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_yjw-363-1
_database_code_depnum_ccdc_archive 'CCDC 2070821'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2022-04-04
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.03.10 svn.r54f81f84 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H50 Dy2 N6 O14 Zn2, 2(C F3 O3 S)'
_chemical_formula_sum            'C52 H50 Dy2 F6 N6 O20 S2 Zn2'
_chemical_formula_weight         1712.84
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7930(2)
_cell_length_b                   12.5562(3)
_cell_length_c                   13.7239(4)
_cell_angle_alpha                69.416(2)
_cell_angle_beta                 72.247(2)
_cell_angle_gamma                81.336(2)
_cell_volume                     1502.78(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13986
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.0608
_cell_measurement_theta_min      3.0694
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33415
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.093
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   93.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840   38.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   74.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840   19.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   47.00   73.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840  178.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   19.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.4777  -99.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega  -97.00  -37.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.4777 -178.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   18.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.4777  -99.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  7 omega  -81.00  -15.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.4777  -63.0000  -93.0000 66

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   62.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840  -99.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
  9 omega   -1.00   89.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00   97.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840 -178.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   96.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840  178.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   20.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.4777  -99.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 13 omega  -43.00   47.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.4777   57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega  -25.00   30.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840  -99.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 15 omega  -10.00   91.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3840   77.0000   30.0000 101
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7029
_reflns_number_total             8045
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8045
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+0.7443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S1A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F3A)
\\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O8A) \\sim Ueq,
Uanis(O10A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O10A, C26A, S1A, F1A, F3A, F2A, O9A, O8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9A, C26A, S1A, F1A, F3A, F2A, O8A, O10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: S1(0.8) O9(0.8) O8(0.8) F1(0.8) F3(0.8) O10(0.8) F2(0.8) C26(0.8)
 C26A(0.2) S1A(0.2) O9A(0.2) O8A(0.2) O10A(0.2) F1A(0.2) F3A(0.2) F2A(0.2)
5.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C5(H5A), C11(H11), C18(H18), C19(H19), C4(H4), C10(H10), C15(H15),
 C8(H8), C3(H3), C13(H13), C12(H12)
5.b Tetrahedral OH refined with riding coordinates:
 O5(H5)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C25(H25A,H25B,H25C)
;
_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 0.34284(2) 0.11564(2) 0.98724(2) 0.02862(4) Uani 1 1 d . . . . .
Zn1 Zn 0.57176(3) 0.27996(2) 0.77887(2) 0.03053(6) Uani 1 1 d . . . . .
S1 S 0.03725(14) 0.69715(11) 0.75285(11) 0.0520(3) Uani 0.8 1 d . . P A 1
O2 O 0.45929(17) 0.28394(13) 0.92869(12) 0.0325(3) Uani 1 1 d . . . . .
O6 O 0.83616(17) -0.01549(15) 0.87299(14) 0.0428(4) Uani 1 1 d . . . . .
O3 O 0.38780(17) 0.20707(14) 0.80098(12) 0.0324(3) Uani 1 1 d . . . . .
N2 N 0.6600(2) 0.42758(16) 0.74974(15) 0.0344(4) Uani 1 1 d . . . . .
O5 O 0.13317(19) 0.23804(15) 0.99822(15) 0.0458(4) Uani 1 1 d . . . . .
H5 H 0.084755 0.231846 1.060168 0.069 Uiso 1 1 calc R U . . .
O1 O 0.39509(19) 0.17443(15) 1.13060(13) 0.0407(4) Uani 1 1 d . . . . .
O4 O 0.25149(18) 0.02404(15) 0.88172(14) 0.0401(4) Uani 1 1 d . . . . .
N1 N 0.5901(2) 0.34535(17) 0.61805(15) 0.0345(4) Uani 1 1 d . . . . .
O9 O 0.0632(7) 0.7596(6) 0.8164(5) 0.0661(15) Uani 0.8 1 d . . P A 1
C7 C 0.5243(2) 0.3163(2) 0.98424(18) 0.0308(5) Uani 1 1 d . . . . .
C17 C 0.4247(4) 0.1485(3) 0.5512(2) 0.0579(8) Uani 1 1 d . . . . .
H17 H 0.465502 0.176940 0.476893 0.069 Uiso 1 1 calc R U . . .
N3 N 0.6775(2) 0.13336(17) 0.83352(16) 0.0368(5) Uani 1 1 d . . . . .
C16 C 0.4481(3) 0.2033(2) 0.6182(2) 0.0407(6) Uani 1 1 d . . . . .
C9 C 0.7136(3) 0.4845(2) 0.6372(2) 0.0384(6) Uani 1 1 d . . . . .
C21 C 0.3814(2) 0.1601(2) 0.73047(19) 0.0333(5) Uani 1 1 d . . . . .
C5 C 0.6782(3) 0.4337(2) 1.0083(2) 0.0466(6) Uani 1 1 d . . . . .
H5A H 0.742420 0.491667 0.979270 0.056 Uiso 1 1 calc R U . . .
C11 C 0.8493(4) 0.6248(3) 0.4825(3) 0.0729(11) Uani 1 1 d . . . . .
H11 H 0.906527 0.687284 0.453461 0.088 Uiso 1 1 calc R U . . .
C20 C 0.3028(3) 0.0613(2) 0.7701(2) 0.0378(5) Uani 1 1 d . . . . .
C18 C 0.3445(4) 0.0559(3) 0.5917(3) 0.0626(9) Uani 1 1 d . . . . .
H18 H 0.330425 0.022514 0.545063 0.075 Uiso 1 1 calc R U . . .
C19 C 0.2830(3) 0.0102(3) 0.7025(3) 0.0519(7) Uani 1 1 d . . . . .
H19 H 0.229109 -0.054098 0.730199 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6370(3) 0.3814(3) 1.1174(2) 0.0530(7) Uani 1 1 d . . . . .
H4 H 0.672931 0.404267 1.161938 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6252(3) 0.4015(2) 0.9391(2) 0.0360(5) Uani 1 1 d . . . . .
C2 C 0.4874(3) 0.2619(2) 1.09709(19) 0.0356(5) Uani 1 1 d . . . . .
C10 C 0.7992(3) 0.5773(3) 0.5938(2) 0.0582(8) Uani 1 1 d . . . . .
H10 H 0.823014 0.607500 0.639030 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5371(3) 0.3007(2) 0.5676(2) 0.0427(6) Uani 1 1 d . . . . .
H15 H 0.557371 0.333445 0.492800 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6779(3) 0.4595(2) 0.8239(2) 0.0379(5) Uani 1 1 d . . . . .
H8 H 0.728542 0.524622 0.802197 0.046 Uiso 1 1 calc R U . . .
O8 O -0.1082(4) 0.6734(3) 0.7745(3) 0.0806(10) Uani 0.8 1 d . . P A 1
C23 C 0.8048(3) 0.0866(2) 0.8158(2) 0.0383(6) Uani 1 1 d . . . . .
C14 C 0.6775(3) 0.4408(2) 0.56754(19) 0.0379(6) Uani 1 1 d . . . . .
C22 C 0.1678(3) -0.0768(2) 0.9295(3) 0.0523(7) Uani 1 1 d . . . . .
H22A H 0.225162 -0.139233 0.910371 0.078 Uiso 1 1 calc R U . . .
H22B H 0.084454 -0.062268 0.903077 0.078 Uiso 1 1 calc R U . . .
H22C H 0.138581 -0.095548 1.006814 0.078 Uiso 1 1 calc R U . . .
C3 C 0.5420(3) 0.2945(3) 1.1627(2) 0.0478(7) Uani 1 1 d . . . . .
H3 H 0.515332 0.258461 1.237150 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7307(3) 0.4902(2) 0.4560(2) 0.0503(7) Uani 1 1 d . . . . .
H13 H 0.708381 0.461183 0.409301 0.060 Uiso 1 1 calc R U . . .
C24 C 0.9208(3) 0.1549(3) 0.7258(3) 0.0643(9) Uani 1 1 d . . . . .
H24A H 0.992085 0.167591 0.754865 0.096 Uiso 1 1 calc R U . . .
H24B H 0.880106 0.226785 0.689038 0.096 Uiso 1 1 calc R U . . .
H24C H 0.964355 0.114030 0.675636 0.096 Uiso 1 1 calc R U . . .
C1 C 0.3498(3) 0.1143(3) 1.2450(2) 0.0568(8) Uani 1 1 d . . . . .
H1A H 0.282748 0.058788 1.258734 0.085 Uiso 1 1 calc R U . . .
H1B H 0.304636 0.167297 1.282746 0.085 Uiso 1 1 calc R U . . .
H1C H 0.431735 0.076642 1.269687 0.085 Uiso 1 1 calc R U . . .
C12 C 0.8157(4) 0.5814(3) 0.4151(2) 0.0653(9) Uani 1 1 d . . . . .
H12 H 0.850960 0.613991 0.340618 0.078 Uiso 1 1 calc R U . . .
O7 O 0.57963(16) 0.06007(14) 0.92169(13) 0.0377(4) Uani 1 1 d . . . . .
C25 C 0.1094(4) 0.3495(3) 0.9282(3) 0.0750(11) Uani 1 1 d . . . . .
H25A H 0.097752 0.403526 0.965551 0.113 Uiso 1 1 calc R U . . .
H25B H 0.024186 0.351982 0.906569 0.113 Uiso 1 1 calc R U . . .
H25C H 0.190063 0.368050 0.865360 0.113 Uiso 1 1 calc R U . . .
F1 F 0.0563(7) 0.7603(5) 0.5476(4) 0.135(3) Uani 0.8 1 d . . P A 1
F3 F 0.2131(4) 0.8260(4) 0.5831(4) 0.1337(17) Uani 0.8 1 d . . P A 1
O10 O 0.1363(5) 0.6056(3) 0.7435(3) 0.0967(13) Uani 0.8 1 d . . P A 1
F2 F 0.0007(6) 0.8967(4) 0.6148(3) 0.1339(17) Uani 0.8 1 d . . P A 1
C26 C 0.0792(9) 0.7967(5) 0.6159(7) 0.072(2) Uani 0.8 1 d . . P A 1
C26A C 0.059(4) 0.837(3) 0.600(3) 0.062(4) Uani 0.2 1 d . U P B 2
S1A S 0.0926(6) 0.7263(5) 0.7107(4) 0.0547(13) Uani 0.2 1 d . U P B 2
O9A O 0.037(3) 0.788(3) 0.7861(19) 0.059(5) Uani 0.2 1 d . U P B 2
O8A O -0.007(2) 0.6329(14) 0.7412(13) 0.095(5) Uani 0.2 1 d . U P B 2
O10A O 0.2331(14) 0.6875(14) 0.6855(9) 0.078(4) Uani 0.2 1 d . U P B 2
F1A F 0.115(2) 0.7733(17) 0.5134(15) 0.096(6) Uani 0.2 1 d . U P B 2
F3A F 0.128(2) 0.9118(14) 0.5584(14) 0.114(5) Uani 0.2 1 d . U P B 2
F2A F -0.0649(12) 0.8407(14) 0.5835(11) 0.087(4) Uani 0.2 1 d . U 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 O2 2.3206(15) . y
Dy1 O6 2.2915(16) 2_657 y
Dy1 O3 2.3342(15) . y
Dy1 O5 2.3716(17) . y
Dy1 O1 2.5351(17) . y
Dy1 O7 2.2674(16) 2_657 y
Dy1 O7 2.3141(15) . y
Zn1 O2 2.0292(15) . y
Zn1 O3 2.0356(16) . y
Zn1 N2 2.023(2) . y
Zn1 N1 2.0264(19) . y
Zn1 N3 1.988(2) . y
S1 O9 1.454(7) . ?
S1 O8 1.419(4) . ?
S1 O10 1.403(4) . ?
S1 C26 1.815(8) . ?
O2 C7 1.320(3) . ?
O6 C23 1.294(3) . ?
O3 C21 1.318(3) . ?
N2 C9 1.419(3) . ?
N2 C8 1.282(3) . ?
O5 H5 0.8200 . ?
O5 C25 1.424(3) . ?
O1 C2 1.387(3) . ?
O1 C1 1.440(3) . ?
O4 C20 1.384(3) . ?
O4 C22 1.451(3) . ?
N1 C15 1.282(3) . ?
N1 C14 1.419(3) . ?
C7 C6 1.408(3) . ?
C7 C2 1.409(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.411(4) . ?
C17 C18 1.353(4) . ?
N3 C23 1.286(3) . ?
N3 O7 1.416(2) . ?
C16 C21 1.415(3) . ?
C16 C15 1.447(4) . ?
C9 C10 1.384(4) . ?
C9 C14 1.406(4) . ?
C21 C20 1.410(3) . ?
C5 H5A 0.9300 . ?
C5 C4 1.362(4) . ?
C5 C6 1.403(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.385(4) . ?
C11 C12 1.363(5) . ?
C20 C19 1.370(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.385(4) . ?
C6 C8 1.450(3) . ?
C2 C3 1.372(4) . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C8 H8 0.9300 . ?
C23 C24 1.498(3) . ?
C14 C13 1.394(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C3 H3 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.366(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 H12 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
F1 C26 1.264(9) . ?
F3 C26 1.314(8) . ?
F2 C26 1.368(7) . ?
C26A S1A 1.74(3) . ?
C26A F1A 1.58(4) . ?
C26A F3A 1.12(4) . ?
C26A F2A 1.29(4) . ?
S1A O9A 1.43(3) . ?
S1A O8A 1.499(16) . ?
S1A O10A 1.370(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O3 67.20(5) . . y
O2 Dy1 O5 83.44(6) . . y
O2 Dy1 O1 63.07(5) . . y
O6 Dy1 O2 140.36(6) 2_657 . y
O6 Dy1 O3 138.03(6) 2_657 . y
O6 Dy1 O5 72.58(6) 2_657 . y
O6 Dy1 O1 84.74(6) 2_657 . y
O6 Dy1 O7 129.93(6) 2_657 . y
O3 Dy1 O5 84.59(6) . . y
O3 Dy1 O1 130.25(5) . . y
O5 Dy1 O1 88.43(6) . . y
O7 Dy1 O2 77.54(6) . . y
O7 Dy1 O2 126.61(6) 2_657 . y
O7 Dy1 O6 67.18(6) 2_657 2_657 y
O7 Dy1 O3 77.06(6) . . y
O7 Dy1 O3 129.20(6) 2_657 . y
O7 Dy1 O5 139.56(6) 2_657 . y
O7 Dy1 O5 157.49(6) . . y
O7 Dy1 O1 84.19(6) 2_657 . y
O7 Dy1 O1 93.51(6) . . y
O7 Dy1 O7 62.88(6) 2_657 . y
O2 Zn1 O3 78.65(6) . . y
N2 Zn1 O2 89.63(7) . . y
N2 Zn1 O3 144.93(7) . . y
N2 Zn1 N1 82.16(8) . . y
N1 Zn1 O2 146.30(7) . . y
N1 Zn1 O3 89.51(7) . . y
N3 Zn1 O2 94.23(7) . . y
N3 Zn1 O3 94.98(7) . . y
N3 Zn1 N2 118.98(8) . . y
N3 Zn1 N1 118.36(8) . . y
O9 S1 C26 103.8(4) . . ?
O8 S1 O9 115.3(3) . . ?
O8 S1 C26 104.0(3) . . ?
O10 S1 O9 114.2(3) . . ?
O10 S1 O8 114.9(3) . . ?
O10 S1 C26 102.5(3) . . ?
Zn1 O2 Dy1 97.89(6) . . ?
C7 O2 Dy1 126.10(14) . . ?
C7 O2 Zn1 118.40(14) . . ?
C23 O6 Dy1 118.35(14) . 2_657 ?
Zn1 O3 Dy1 97.28(6) . . ?
C21 O3 Dy1 125.28(14) . . ?
C21 O3 Zn1 119.02(14) . . ?
C9 N2 Zn1 111.65(16) . . ?
C8 N2 Zn1 123.77(16) . . ?
C8 N2 C9 124.2(2) . . ?
Dy1 O5 H5 114.2 . . ?
C25 O5 Dy1 129.40(18) . . ?
C25 O5 H5 109.5 . . ?
C2 O1 Dy1 118.24(13) . . ?
C2 O1 C1 117.0(2) . . ?
C1 O1 Dy1 124.35(17) . . ?
C20 O4 Dy1 118.06(14) . . ?
C20 O4 C22 116.3(2) . . ?
C22 O4 Dy1 124.86(16) . . ?
C15 N1 Zn1 123.75(17) . . ?
C15 N1 C14 124.4(2) . . ?
C14 N1 Zn1 111.67(16) . . ?
O2 C7 C6 124.8(2) . . ?
O2 C7 C2 116.9(2) . . ?
C6 C7 C2 118.3(2) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C16 122.0(3) . . ?
C23 N3 Zn1 140.19(16) . . ?
C23 N3 O7 111.83(19) . . ?
O7 N3 Zn1 107.95(13) . . ?
C17 C16 C21 117.8(3) . . ?
C17 C16 C15 118.0(2) . . ?
C21 C16 C15 124.2(2) . . ?
C10 C9 N2 124.2(3) . . ?
C10 C9 C14 119.4(2) . . ?
C14 C9 N2 116.4(2) . . ?
O3 C21 C16 123.9(2) . . ?
O3 C21 C20 117.6(2) . . ?
C20 C21 C16 118.5(2) . . ?
C4 C5 H5A 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5A 119.5 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 120.9(3) . . ?
O4 C20 C21 112.5(2) . . ?
C19 C20 O4 125.6(2) . . ?
C19 C20 C21 121.9(3) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C7 C6 C8 123.7(2) . . ?
C5 C6 C7 119.0(2) . . ?
C5 C6 C8 117.3(2) . . ?
O1 C2 C7 112.7(2) . . ?
C3 C2 O1 126.0(2) . . ?
C3 C2 C7 121.3(2) . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N1 C15 C16 124.9(2) . . ?
N1 C15 H15 117.5 . . ?
C16 C15 H15 117.5 . . ?
N2 C8 C6 124.9(2) . . ?
N2 C8 H8 117.6 . . ?
C6 C8 H8 117.6 . . ?
O6 C23 C24 119.4(2) . . ?
N3 C23 O6 122.8(2) . . ?
N3 C23 C24 117.9(2) . . ?
C9 C14 N1 116.1(2) . . ?
C13 C14 N1 124.5(3) . . ?
C13 C14 C9 119.4(2) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
Dy1 O7 Dy1 117.12(6) 2_657 . ?
N3 O7 Dy1 119.88(12) . 2_657 ?
N3 O7 Dy1 122.85(13) . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F1 C26 S1 113.9(5) . . ?
F1 C26 F3 108.8(7) . . ?
F1 C26 F2 109.1(7) . . ?
F3 C26 S1 111.3(6) . . ?
F3 C26 F2 104.0(5) . . ?
F2 C26 S1 109.2(5) . . ?
F1A C26A S1A 98.1(18) . . ?
F3A C26A S1A 121(3) . . ?
F3A C26A F1A 99(3) . . ?
F3A C26A F2A 121(3) . . ?
F2A C26A S1A 116(3) . . ?
F2A C26A F1A 85(2) . . ?
O9A S1A C26A 95.3(15) . . ?
O9A S1A O8A 107.6(15) . . ?
O8A S1A C26A 109.0(15) . . ?
O10A S1A C26A 109.7(14) . . ?
O10A S1A O9A 122.9(12) . . ?
O10A S1A O8A 110.9(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C7 C6 162.18(17) . . . . ?
Dy1 O2 C7 C2 -18.7(3) . . . . ?
Dy1 O6 C23 N3 -0.8(4) 2_657 . . . ?
Dy1 O6 C23 C24 178.5(2) 2_657 . . . ?
Dy1 O3 C21 C16 -160.54(18) . . . . ?
Dy1 O3 C21 C20 19.7(3) . . . . ?
Dy1 O1 C2 C7 8.1(3) . . . . ?
Dy1 O1 C2 C3 -171.0(2) . . . . ?
Dy1 O4 C20 C21 -10.3(3) . . . . ?
Dy1 O4 C20 C19 169.3(2) . . . . ?
Zn1 O2 C7 C6 36.2(3) . . . . ?
Zn1 O2 C7 C2 -144.67(17) . . . . ?
Zn1 O3 C21 C16 -35.8(3) . . . . ?
Zn1 O3 C21 C20 144.45(17) . . . . ?
Zn1 N2 C9 C10 -169.3(2) . . . . ?
Zn1 N2 C9 C14 9.7(3) . . . . ?
Zn1 N2 C8 C6 -6.7(4) . . . . ?
Zn1 N1 C15 C16 4.9(4) . . . . ?
Zn1 N1 C14 C9 -10.7(3) . . . . ?
Zn1 N1 C14 C13 167.7(2) . . . . ?
Zn1 N3 C23 O6 177.9(2) . . . . ?
Zn1 N3 C23 C24 -1.4(5) . . . . ?
Zn1 N3 O7 Dy1 -2.5(2) . . . . ?
Zn1 N3 O7 Dy1 -177.94(8) . . . 2_657 ?
O2 C7 C6 C5 175.2(2) . . . . ?
O2 C7 C6 C8 -4.4(4) . . . . ?
O2 C7 C2 O1 5.1(3) . . . . ?
O2 C7 C2 C3 -175.8(2) . . . . ?
O3 C21 C20 O4 -4.3(3) . . . . ?
O3 C21 C20 C19 176.1(2) . . . . ?
N2 C9 C10 C11 178.3(3) . . . . ?
N2 C9 C14 N1 0.7(3) . . . . ?
N2 C9 C14 C13 -177.8(2) . . . . ?
O1 C2 C3 C4 178.0(3) . . . . ?
O4 C20 C19 C18 -178.3(3) . . . . ?
N1 C14 C13 C12 -179.2(3) . . . . ?
O9 S1 C26 F1 -176.6(6) . . . . ?
O9 S1 C26 F3 60.0(5) . . . . ?
O9 S1 C26 F2 -54.3(6) . . . . ?
C7 C6 C8 N2 -12.9(4) . . . . ?
C7 C2 C3 C4 -1.0(4) . . . . ?
C17 C16 C21 O3 -176.0(2) . . . . ?
C17 C16 C21 C20 3.8(4) . . . . ?
C17 C16 C15 N1 -166.1(3) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C16 C21 C20 O4 175.9(2) . . . . ?
C16 C21 C20 C19 -3.7(4) . . . . ?
C9 N2 C8 C6 -179.3(2) . . . . ?
C9 C14 C13 C12 -0.8(4) . . . . ?
C21 C16 C15 N1 14.8(4) . . . . ?
C21 C20 C19 C18 1.3(4) . . . . ?
C5 C4 C3 C2 -0.9(4) . . . . ?
C5 C6 C8 N2 167.5(2) . . . . ?
C18 C17 C16 C21 -1.7(5) . . . . ?
C18 C17 C16 C15 179.1(3) . . . . ?
C4 C5 C6 C7 2.1(4) . . . . ?
C4 C5 C6 C8 -178.3(3) . . . . ?
C6 C7 C2 O1 -175.8(2) . . . . ?
C6 C7 C2 C3 3.4(4) . . . . ?
C6 C5 C4 C3 0.3(4) . . . . ?
C2 C7 C6 C5 -3.9(3) . . . . ?
C2 C7 C6 C8 176.5(2) . . . . ?
C10 C9 C14 N1 179.7(2) . . . . ?
C10 C9 C14 C13 1.2(4) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C15 N1 C14 C9 173.9(2) . . . . ?
C15 N1 C14 C13 -7.7(4) . . . . ?
C15 C16 C21 O3 3.1(4) . . . . ?
C15 C16 C21 C20 -177.1(2) . . . . ?
C8 N2 C9 C10 4.1(4) . . . . ?
C8 N2 C9 C14 -176.9(2) . . . . ?
O8 S1 C26 F1 -55.7(7) . . . . ?
O8 S1 C26 F3 -179.1(4) . . . . ?
O8 S1 C26 F2 66.6(6) . . . . ?
C23 N3 O7 Dy1 175.91(17) . . . . ?
C23 N3 O7 Dy1 0.5(3) . . . 2_657 ?
C14 N1 C15 C16 179.8(2) . . . . ?
C14 C9 C10 C11 -0.7(5) . . . . ?
C14 C13 C12 C11 0.0(5) . . . . ?
C22 O4 C20 C21 179.4(2) . . . . ?
C22 O4 C20 C19 -1.0(4) . . . . ?
C1 O1 C2 C7 -179.3(2) . . . . ?
C1 O1 C2 C3 1.6(4) . . . . ?
C12 C11 C10 C9 -0.2(6) . . . . ?
O7 N3 C23 O6 0.2(4) . . . . ?
O7 N3 C23 C24 -179.1(3) . . . . ?
O10 S1 C26 F1 64.3(7) . . . . ?
O10 S1 C26 F3 -59.1(5) . . . . ?
O10 S1 C26 F2 -173.4(5) . . . . ?
F1A C26A S1A O9A -178(2) . . . . ?
F1A C26A S1A O8A -68(2) . . . . ?
F1A C26A S1A O10A 54(2) . . . . ?
F3A C26A S1A O9A 76(4) . . . . ?
F3A C26A S1A O8A -174(3) . . . . ?
F3A C26A S1A O10A -52(4) . . . . ?
F2A C26A S1A O9A -90(3) . . . . ?
F2A C26A S1A O8A 21(3) . . . . ?
F2A C26A S1A O10A 143(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
