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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1950766'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
#mo_at_838_thf_dipe_0m
_audit_creation_date             2019-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: There are number of poorly agreeing low angle reflections which
were omitted  from the refinement. An extinction correction refinement was tried
but refined to zero. Possible these reflections were blocked by the beam stop.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H54 Dy N5 O S4, 0.5(C4 H8 O)'
_chemical_formula_sum            'C39 H58 Dy N5 O1.50 S4'
_chemical_formula_weight         911.64
_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'
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'

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

_cell_length_a                   16.4260(8)
_cell_length_b                   14.4027(7)
_cell_length_c                   20.5958(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.107(2)
_cell_angle_gamma                90
_cell_volume                     4545.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.857
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0660 before and 0.0366 after correction. The Ratio of minimum to maximum transmission is 0.8725. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47454
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9508
_reflns_number_total             10374
_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 V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         10374
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+4.7737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C25A = C26-C24 = C24-C26A = C27-C24 = C25-C24 = C24-C27A
 1.51 with sigma of 0.02
 C3S-C4S = C5S-C4S = C1S-C5S = C8S-C7S = C8S-C4S = C3S-C4S
 1.51 with sigma of 0.02
 O6S-C3S = O6S-C7S = C3S-O2S = C1S-O2S
 1.44 with sigma of 0.02
 C7S-C3S
 2.4 with sigma of 0.02
3. Others
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=1-FVAR(1)
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=FVAR(1)
 Fixed Sof: C1S(0.25) H1SA(0.25) H1SB(0.25) O6S(0.25) O2S(0.25) C3S(0.5)
 H3SC(0.25) H3SD(0.25) H3SA(0.25) H3SB(0.25) C4S(0.5) H4SA(0.25) H4SB(0.25)
 H4SC(0.25) H4SD(0.25) C5S(0.25) H5SA(0.25) H5SB(0.25) C7S(0.25) H7SA(0.25)
 H7SB(0.25) C8S(0.25) H8SA(0.25) H8SB(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C2C(H2CA,H2CB), C4C(H4CA,H4CB),
 C7C(H7CA,H7CB), C9C(H9CA,H9CB), C1S(H1SA,H1SB), C3S(H3SC,H3SD), C3S(H3SA,H3SB),
  C4S(H4SA,H4SB), C4S(H4SC,H4SD), C5S(H5SA,H5SB), C7S(H7SA,H7SB), C8S(H8SA,H8SB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C3C(H3CA,H3CB,H3CC), C5C(H5CA,H5CB,
 H5CC), C8C(H8CA,H8CB,H8CC), C10C(H10A,H10B,H10C)
;
_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 0.40226(2) 0.72645(2) 0.64661(2) 0.02030(4) Uani 1 1 d . . . . .
O1 O 0.26691(10) 0.70050(11) 0.63053(8) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.40829(12) 0.66179(12) 0.76301(9) 0.0236(4) Uani 1 1 d . . . . .
N2 N 0.37135(12) 0.84659(12) 0.72716(10) 0.0248(4) Uani 1 1 d . . . . .
N3 N 0.36043(12) 0.88575(13) 0.59413(10) 0.0267(4) Uani 1 1 d . . . . .
C1 C 0.32988(18) 0.90329(17) 0.52569(13) 0.0371(5) Uani 1 1 d . . . . .
H1 H 0.321152 0.852585 0.494410 0.044 Uiso 1 1 calc R . . . .
C2 C 0.3105(2) 0.9915(2) 0.49851(15) 0.0478(7) Uani 1 1 d . . . . .
H2 H 0.288054 1.001003 0.449581 0.057 Uiso 1 1 calc R . . . .
C3 C 0.3242(2) 1.06562(18) 0.54343(15) 0.0460(7) Uani 1 1 d . . . . .
H3 H 0.312328 1.127187 0.526021 0.055 Uiso 1 1 calc R . . . .
C4 C 0.35553(17) 1.04901(16) 0.61410(14) 0.0361(5) Uani 1 1 d . . . . .
H4 H 0.365135 1.098927 0.646154 0.043 Uiso 1 1 calc R . . . .
C5 C 0.37272(15) 0.95854(15) 0.63763(12) 0.0271(4) Uani 1 1 d . . . . .
C6 C 0.40843(15) 0.93516(15) 0.71386(12) 0.0275(4) Uani 1 1 d . . . . .
H6A H 0.472765 0.929954 0.729902 0.033 Uiso 1 1 calc R . . . .
H6B H 0.394026 0.985648 0.740531 0.033 Uiso 1 1 calc R . . . .
C7 C 0.41435(16) 0.82223(16) 0.80133(12) 0.0292(5) Uani 1 1 d . . . . .
H7A H 0.385153 0.855911 0.828774 0.035 Uiso 1 1 calc R . . . .
H7B H 0.475852 0.843169 0.817442 0.035 Uiso 1 1 calc R . . . .
C8 C 0.41230(15) 0.71987(15) 0.81504(12) 0.0270(5) Uani 1 1 d . . . . .
C9 C 0.4209(2) 0.68877(19) 0.88077(14) 0.0397(6) Uani 1 1 d . . . . .
H9 H 0.422981 0.731703 0.916358 0.048 Uiso 1 1 calc R . . . .
C10 C 0.4263(2) 0.5945(2) 0.89392(15) 0.0445(6) Uani 1 1 d . . . . .
H10 H 0.434608 0.571743 0.939170 0.053 Uiso 1 1 calc R . . . .
C11 C 0.41942(17) 0.53372(17) 0.84027(14) 0.0357(5) Uani 1 1 d . . . . .
H11 H 0.421117 0.468485 0.847457 0.043 Uiso 1 1 calc R . . . .
C12 C 0.41006(14) 0.57003(15) 0.77618(12) 0.0269(4) Uani 1 1 d . . . . .
H12 H 0.404547 0.528131 0.739209 0.032 Uiso 1 1 calc R . . . .
C13 C 0.27564(15) 0.85935(16) 0.70962(14) 0.0327(5) Uani 1 1 d . . . . .
H13A H 0.249846 0.882016 0.661086 0.039 Uiso 1 1 calc R . . . .
H13B H 0.266873 0.908317 0.740195 0.039 Uiso 1 1 calc R . . . .
C14 C 0.22645(16) 0.77395(16) 0.71653(14) 0.0313(5) Uani 1 1 d . . . . .
C15 C 0.18187(17) 0.77377(18) 0.76237(15) 0.0357(6) Uani 1 1 d . . . . .
H15 H 0.188096 0.825100 0.792746 0.043 Uiso 1 1 calc R . . . .
C16 C 0.12846(16) 0.7004(2) 0.76484(14) 0.0355(5) Uani 1 1 d . . . . .
C17 C 0.12029(15) 0.62817(18) 0.71789(13) 0.0337(5) Uani 1 1 d . . . . .
H17 H 0.083136 0.577816 0.718325 0.040 Uiso 1 1 calc R . . . .
C18 C 0.16275(14) 0.62461(17) 0.67038(12) 0.0299(5) Uani 1 1 d . . . . .
C19 C 0.22005(14) 0.69873(17) 0.67128(12) 0.0280(4) Uani 1 1 d . . . . .
C20 C 0.14713(16) 0.54421(18) 0.61826(14) 0.0354(5) Uani 1 1 d . . . . .
C21 C 0.23031(18) 0.48786(19) 0.63168(17) 0.0454(7) Uani 1 1 d . . . . .
H21A H 0.275542 0.527871 0.625996 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.218242 0.436337 0.598458 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.250561 0.463184 0.679202 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.07619(19) 0.4772(2) 0.62239(17) 0.0478(7) Uani 1 1 d . . . . .
H22A H 0.094569 0.449991 0.669067 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.067330 0.427754 0.587861 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.021464 0.511326 0.612866 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.1162(2) 0.5835(2) 0.54370(15) 0.0481(7) Uani 1 1 d . . . . .
H23A H 0.060204 0.615250 0.533418 0.072 Uiso 1 1 calc GR . . . .
H23B H 0.109268 0.532618 0.510551 0.072 Uiso 1 1 calc GR . . . .
H23C H 0.159584 0.627683 0.539720 0.072 Uiso 1 1 calc GR . . . .
C24 C 0.08117(17) 0.6995(2) 0.81679(15) 0.0414(6) Uani 1 1 d D . . . .
C25 C 0.1451(5) 0.6924(10) 0.8888(4) 0.080(3) Uani 0.572(10) 1 d D . P A 2
H25A H 0.185069 0.640667 0.891857 0.119 Uiso 0.572(10) 1 calc GR . P A 2
H25B H 0.114155 0.681488 0.920875 0.119 Uiso 0.572(10) 1 calc GR . P A 2
H25C H 0.178372 0.750331 0.901411 0.119 Uiso 0.572(10) 1 calc GR . P A 2
C26 C 0.0241(6) 0.7839(6) 0.8060(5) 0.077(3) Uani 0.572(10) 1 d D . P A 2
H26A H 0.060326 0.839883 0.814319 0.116 Uiso 0.572(10) 1 calc GR . P A 2
H26B H -0.007128 0.782358 0.838542 0.116 Uiso 0.572(10) 1 calc GR . P A 2
H26C H -0.018079 0.784475 0.758137 0.116 Uiso 0.572(10) 1 calc GR . P A 2
C27 C 0.0184(6) 0.6126(7) 0.8048(4) 0.078(3) Uani 0.572(10) 1 d D . P A 2
H27A H -0.026197 0.615546 0.757930 0.118 Uiso 0.572(10) 1 calc GR . P A 2
H27B H -0.009896 0.613105 0.839342 0.118 Uiso 0.572(10) 1 calc GR . P A 2
H27C H 0.052373 0.555393 0.809662 0.118 Uiso 0.572(10) 1 calc GR . P A 2
C25A C 0.0941(8) 0.7961(8) 0.8592(6) 0.077(4) Uani 0.428(10) 1 d D . P A 1
H25D H 0.156119 0.804790 0.886989 0.115 Uiso 0.428(10) 1 calc GR . P A 1
H25E H 0.060548 0.794377 0.890009 0.115 Uiso 0.428(10) 1 calc GR . P A 1
H25F H 0.073610 0.847638 0.826263 0.115 Uiso 0.428(10) 1 calc GR . P A 1
C26A C -0.0133(5) 0.6950(12) 0.7793(6) 0.085(5) Uani 0.428(10) 1 d D . P A 1
H26D H -0.032380 0.750080 0.749768 0.128 Uiso 0.428(10) 1 calc GR . P A 1
H26E H -0.043090 0.692851 0.812816 0.128 Uiso 0.428(10) 1 calc GR . P A 1
H26F H -0.027579 0.639092 0.750255 0.128 Uiso 0.428(10) 1 calc GR . P A 1
C27A C 0.1239(13) 0.6285(14) 0.8710(8) 0.117(8) Uani 0.428(10) 1 d D . P A 1
H27D H 0.124218 0.568501 0.848590 0.176 Uiso 0.428(10) 1 calc GR . P A 1
H27E H 0.091473 0.622674 0.902502 0.176 Uiso 0.428(10) 1 calc GR . P A 1
H27F H 0.183988 0.647515 0.897487 0.176 Uiso 0.428(10) 1 calc GR . P A 1
S1C S 0.45984(4) 0.55003(4) 0.62312(3) 0.02626(11) Uani 1 1 d . . . . .
S2C S 0.34467(4) 0.66297(4) 0.50584(3) 0.02896(12) Uani 1 1 d . . . . .
S3C S 0.54768(4) 0.78857(4) 0.60395(3) 0.02628(11) Uani 1 1 d . . . . .
S4C S 0.57246(4) 0.74395(5) 0.74876(3) 0.03015(12) Uani 1 1 d . . . . .
N1C N 0.38275(13) 0.48571(13) 0.49408(10) 0.0286(4) Uani 1 1 d . . . . .
N2C N 0.70431(13) 0.76443(14) 0.70456(11) 0.0303(4) Uani 1 1 d . . . . .
C1C C 0.39408(15) 0.55880(15) 0.53634(11) 0.0246(4) Uani 1 1 d . . . . .
C2C C 0.32405(18) 0.49047(18) 0.42045(12) 0.0372(6) Uani 1 1 d . . . . .
H2CA H 0.342150 0.442906 0.393663 0.045 Uiso 1 1 calc R . . . .
H2CB H 0.330422 0.552070 0.401480 0.045 Uiso 1 1 calc R . . . .
C3C C 0.2292(2) 0.4754(2) 0.41021(15) 0.0485(7) Uani 1 1 d . . . . .
H3CA H 0.193264 0.483617 0.360957 0.073 Uiso 1 1 calc GR . . . .
H3CB H 0.211431 0.520416 0.438235 0.073 Uiso 1 1 calc GR . . . .
H3CC H 0.221365 0.412282 0.424813 0.073 Uiso 1 1 calc GR . . . .
C4C C 0.42540(18) 0.39615(16) 0.51872(13) 0.0334(5) Uani 1 1 d . . . . .
H4CA H 0.482928 0.407475 0.555641 0.040 Uiso 1 1 calc R . . . .
H4CB H 0.435633 0.364348 0.479734 0.040 Uiso 1 1 calc R . . . .
C5C C 0.3723(2) 0.33313(18) 0.54711(16) 0.0432(6) Uani 1 1 d . . . . .
H5CA H 0.315355 0.321276 0.510746 0.065 Uiso 1 1 calc GR . . . .
H5CB H 0.363912 0.363111 0.586954 0.065 Uiso 1 1 calc GR . . . .
H5CC H 0.403274 0.274217 0.561988 0.065 Uiso 1 1 calc GR . . . .
C6C C 0.61757(15) 0.76626(14) 0.68681(12) 0.0250(4) Uani 1 1 d . . . . .
C7C C 0.74763(18) 0.7845(2) 0.65485(15) 0.0406(6) Uani 1 1 d . . . . .
H7CA H 0.704508 0.779678 0.606824 0.049 Uiso 1 1 calc R . . . .
H7CB H 0.793741 0.737629 0.660256 0.049 Uiso 1 1 calc R . . . .
C8C C 0.7878(2) 0.8803(2) 0.66592(17) 0.0482(7) Uani 1 1 d . . . . .
H8CA H 0.814754 0.891935 0.631288 0.072 Uiso 1 1 calc GR . . . .
H8CB H 0.832318 0.884359 0.712744 0.072 Uiso 1 1 calc GR . . . .
H8CC H 0.742343 0.926778 0.660902 0.072 Uiso 1 1 calc GR . . . .
C9C C 0.76257(17) 0.73648(19) 0.77425(14) 0.0358(5) Uani 1 1 d . . . . .
H9CA H 0.737465 0.756985 0.808943 0.043 Uiso 1 1 calc R . . . .
H9CB H 0.819719 0.767582 0.785196 0.043 Uiso 1 1 calc R . . . .
C10C C 0.7760(2) 0.6325(2) 0.77966(18) 0.0492(7) Uani 1 1 d . . . . .
H10A H 0.803186 0.612316 0.746756 0.074 Uiso 1 1 calc GR . . . .
H10B H 0.719521 0.601467 0.768607 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.814061 0.616255 0.827110 0.074 Uiso 1 1 calc GR . . . .
C1S C -0.0174(10) 0.8227(12) 0.5935(9) 0.064(4) Uiso 0.25 1 d D . P B 1
H1SA H -0.029787 0.878918 0.616024 0.077 Uiso 0.25 1 calc R . P B 1
H1SB H 0.020403 0.781100 0.630281 0.077 Uiso 0.25 1 calc R . P B 1
O6S O -0.1373(8) 0.7807(7) 0.5456(5) 0.059(3) Uiso 0.25 1 d D . P B 2
O2S O -0.0993(17) 0.775(2) 0.5539(10) 0.186(12) Uiso 0.25 1 d D . P B 1
C3S C -0.1291(8) 0.7786(8) 0.4798(6) 0.106(4) Uiso 0.5 1 d D . P . .
H3SC H -0.176942 0.814815 0.446005 0.127 Uiso 0.25 1 calc R . P B 2
H3SD H -0.133491 0.713713 0.462913 0.127 Uiso 0.25 1 calc R . P B 2
H3SA H -0.178959 0.821147 0.458578 0.127 Uiso 0.25 1 calc R . P B 1
H3SB H -0.140994 0.716739 0.457300 0.127 Uiso 0.25 1 calc R . P B 1
C4S C -0.0456(7) 0.8175(9) 0.4847(6) 0.111(4) Uiso 0.5 1 d D . P B .
H4SA H -0.059954 0.871985 0.453307 0.133 Uiso 0.25 1 calc R . P C 1
H4SB H -0.019389 0.771094 0.462595 0.133 Uiso 0.25 1 calc R . P C 1
H4SC H -0.052689 0.874447 0.456296 0.133 Uiso 0.25 1 calc R . P D 2
H4SD H -0.009548 0.771986 0.471005 0.133 Uiso 0.25 1 calc R . P D 2
C5S C 0.0255(12) 0.8478(16) 0.5472(9) 0.090(6) Uiso 0.25 1 d D . P B 1
H5SA H 0.080049 0.812475 0.555652 0.108 Uiso 0.25 1 calc R . P B 1
H5SB H 0.036914 0.915329 0.547338 0.108 Uiso 0.25 1 calc R . P B 1
C7S C -0.0529(11) 0.7709(14) 0.5957(8) 0.085(5) Uiso 0.25 1 d D . P B 2
H7SA H -0.030128 0.706967 0.597152 0.102 Uiso 0.25 1 calc R . P B 2
H7SB H -0.049950 0.789625 0.642720 0.102 Uiso 0.25 1 calc R . P B 2
C8S C -0.0068(15) 0.8392(16) 0.5649(9) 0.098(6) Uiso 0.25 1 d D . P B 2
H8SA H 0.057095 0.829223 0.584012 0.117 Uiso 0.25 1 calc R . P B 2
H8SB H -0.019465 0.903932 0.574361 0.117 Uiso 0.25 1 calc R . 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 O1 2.1591(16) . ?
Dy1 N1 2.5403(18) . ?
Dy1 N2 2.5711(17) . ?
Dy1 N3 2.5237(18) . ?
Dy1 S1C 2.8133(5) . ?
Dy1 S2C 2.8567(6) . ?
Dy1 S3C 2.9647(6) . ?
Dy1 S4C 2.8407(6) . ?
O1 C19 1.328(3) . ?
N1 C8 1.342(3) . ?
N1 C12 1.347(3) . ?
N2 C6 1.481(3) . ?
N2 C7 1.476(3) . ?
N2 C13 1.492(3) . ?
N3 C1 1.339(3) . ?
N3 C5 1.346(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 C6 1.503(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.504(3) . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.506(3) . ?
C14 C15 1.387(4) . ?
C14 C19 1.408(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C16 C17 1.393(4) . ?
C16 C24 1.532(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C18 C19 1.419(3) . ?
C18 C20 1.536(3) . ?
C20 C21 1.526(4) . ?
C20 C22 1.538(4) . ?
C20 C23 1.541(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.481(8) . ?
C24 C26 1.502(7) . ?
C24 C27 1.583(7) . ?
C24 C25A 1.616(9) . ?
C24 C26A 1.464(8) . ?
C24 C27A 1.490(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
S1C C1C 1.728(2) . ?
S2C C1C 1.714(2) . ?
S3C C6C 1.710(2) . ?
S4C C6C 1.721(2) . ?
N1C C1C 1.335(3) . ?
N1C C2C 1.477(3) . ?
N1C C4C 1.468(3) . ?
N2C C6C 1.338(3) . ?
N2C C7C 1.471(3) . ?
N2C C9C 1.466(3) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.511(4) . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.515(4) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.512(4) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.512(4) . ?
C10C H10A 0.9800 . ?
C10C H10B 0.9800 . ?
C10C H10C 0.9800 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S O2S 1.467(17) . ?
C1S C5S 1.422(16) . ?
O6S C3S 1.411(13) . ?
O6S C7S 1.406(16) . ?
O2S C3S 1.426(17) . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.450(11) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S H4SC 0.9900 . ?
C4S H4SD 0.9900 . ?
C4S C5S 1.460(15) . ?
C4S C8S 1.574(16) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.512(17) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 N1 76.67(6) . . ?
O1 Dy1 N2 77.52(6) . . ?
O1 Dy1 N3 89.15(6) . . ?
O1 Dy1 S1C 102.04(4) . . ?
O1 Dy1 S2C 80.94(4) . . ?
O1 Dy1 S3C 154.39(5) . . ?
O1 Dy1 S4C 144.43(5) . . ?
N1 Dy1 N2 65.64(6) . . ?
N1 Dy1 S1C 85.98(4) . . ?
N1 Dy1 S2C 136.60(4) . . ?
N1 Dy1 S3C 128.94(4) . . ?
N1 Dy1 S4C 68.90(4) . . ?
N2 Dy1 S1C 151.11(4) . . ?
N2 Dy1 S2C 143.14(4) . . ?
N2 Dy1 S3C 110.83(4) . . ?
N2 Dy1 S4C 80.37(4) . . ?
N3 Dy1 N1 130.51(6) . . ?
N3 Dy1 N2 65.04(6) . . ?
N3 Dy1 S1C 143.51(4) . . ?
N3 Dy1 S2C 85.22(4) . . ?
N3 Dy1 S3C 73.91(4) . . ?
N3 Dy1 S4C 106.26(5) . . ?
S1C Dy1 S2C 62.960(16) . . ?
S1C Dy1 S3C 82.240(16) . . ?
S1C Dy1 S4C 84.570(18) . . ?
S2C Dy1 S3C 78.667(17) . . ?
S4C Dy1 S2C 131.143(18) . . ?
S4C Dy1 S3C 60.638(16) . . ?
C19 O1 Dy1 134.88(14) . . ?
C8 N1 Dy1 119.93(14) . . ?
C8 N1 C12 117.34(19) . . ?
C12 N1 Dy1 122.70(14) . . ?
C6 N2 Dy1 105.69(12) . . ?
C6 N2 C13 108.46(17) . . ?
C7 N2 Dy1 112.07(13) . . ?
C7 N2 C6 108.71(17) . . ?
C7 N2 C13 110.47(18) . . ?
C13 N2 Dy1 111.24(13) . . ?
C1 N3 Dy1 124.29(15) . . ?
C1 N3 C5 117.6(2) . . ?
C5 N3 Dy1 118.07(15) . . ?
N3 C1 H1 118.5 . . ?
N3 C1 C2 123.1(2) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
N3 C5 C4 122.5(2) . . ?
N3 C5 C6 115.41(19) . . ?
C4 C5 C6 122.0(2) . . ?
N2 C6 C5 110.76(18) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 113.12(18) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N1 C8 C7 117.32(19) . . ?
N1 C8 C9 122.5(2) . . ?
C9 C8 C7 120.0(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
N1 C12 C11 123.6(2) . . ?
N1 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
N2 C13 H13A 108.4 . . ?
N2 C13 H13B 108.4 . . ?
N2 C13 C14 115.52(19) . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 C19 121.1(2) . . ?
C19 C14 C13 118.7(2) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 116.6(2) . . ?
C15 C16 C24 121.3(2) . . ?
C17 C16 C24 122.1(2) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 C16 124.6(2) . . ?
C18 C17 H17 117.7 . . ?
C17 C18 C19 117.5(2) . . ?
C17 C18 C20 121.3(2) . . ?
C19 C18 C20 121.3(2) . . ?
O1 C19 C14 118.8(2) . . ?
O1 C19 C18 122.6(2) . . ?
C14 C19 C18 118.6(2) . . ?
C18 C20 C22 111.9(2) . . ?
C18 C20 C23 109.4(2) . . ?
C21 C20 C18 111.2(2) . . ?
C21 C20 C22 107.6(2) . . ?
C21 C20 C23 109.1(2) . . ?
C22 C20 C23 107.5(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 C27 111.3(3) . . ?
C16 C24 C25A 111.6(4) . . ?
C25 C24 C16 110.2(4) . . ?
C25 C24 C26 112.5(7) . . ?
C25 C24 C27 106.8(6) . . ?
C26 C24 C16 109.6(3) . . ?
C26 C24 C27 106.3(5) . . ?
C26A C24 C16 109.9(4) . . ?
C26A C24 C25A 103.4(7) . . ?
C26A C24 C27A 119.2(11) . . ?
C27A C24 C16 108.0(5) . . ?
C27A C24 C25A 104.6(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24 C26A H26D 109.5 . . ?
C24 C26A H26E 109.5 . . ?
C24 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C24 C27A H27D 109.5 . . ?
C24 C27A H27E 109.5 . . ?
C24 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C1C S1C Dy1 89.33(7) . . ?
C1C S2C Dy1 88.18(7) . . ?
C6C S3C Dy1 88.31(8) . . ?
C6C S4C Dy1 92.24(8) . . ?
C1C N1C C2C 121.3(2) . . ?
C1C N1C C4C 122.01(19) . . ?
C4C N1C C2C 116.71(18) . . ?
C6C N2C C7C 122.7(2) . . ?
C6C N2C C9C 121.9(2) . . ?
C9C N2C C7C 115.2(2) . . ?
S2C C1C S1C 118.69(12) . . ?
N1C C1C S1C 120.32(17) . . ?
N1C C1C S2C 120.99(17) . . ?
N1C C2C H2CA 108.9 . . ?
N1C C2C H2CB 108.9 . . ?
N1C C2C C3C 113.3(2) . . ?
H2CA C2C H2CB 107.7 . . ?
C3C C2C H2CA 108.9 . . ?
C3C C2C H2CB 108.9 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
N1C C4C H4CA 109.0 . . ?
N1C C4C H4CB 109.0 . . ?
N1C C4C C5C 113.0(2) . . ?
H4CA C4C H4CB 107.8 . . ?
C5C C4C H4CA 109.0 . . ?
C5C C4C H4CB 109.0 . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
S3C C6C S4C 117.49(13) . . ?
N2C C6C S3C 122.89(18) . . ?
N2C C6C S4C 119.62(18) . . ?
N2C C7C H7CA 109.3 . . ?
N2C C7C H7CB 109.3 . . ?
N2C C7C C8C 111.6(2) . . ?
H7CA C7C H7CB 108.0 . . ?
C8C C7C H7CA 109.3 . . ?
C8C C7C H7CB 109.3 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
N2C C9C H9CA 109.3 . . ?
N2C C9C H9CB 109.3 . . ?
N2C C9C C10C 111.8(2) . . ?
H9CA C9C H9CB 107.9 . . ?
C10C C9C H9CA 109.3 . . ?
C10C C9C H9CB 109.3 . . ?
C9C C10C H10A 109.5 . . ?
C9C C10C H10B 109.5 . . ?
C9C C10C H10C 109.5 . . ?
H10A C10C H10B 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
H1SA C1S H1SB 108.3 . . ?
O2S C1S H1SA 109.9 . . ?
O2S C1S H1SB 109.9 . . ?
C5S C1S H1SA 109.9 . . ?
C5S C1S H1SB 109.9 . . ?
C5S C1S O2S 108.8(16) . . ?
C7S O6S C3S 107.0(11) . . ?
C3S O2S C1S 118.1(19) . . ?
O6S C3S H3SC 109.7 . . ?
O6S C3S H3SD 109.7 . . ?
O6S C3S C4S 109.8(10) . . ?
O2S C3S H3SA 113.7 . . ?
O2S C3S H3SB 113.8 . . ?
O2S C3S C4S 89.3(13) . . ?
H3SC C3S H3SD 108.2 . . ?
H3SA C3S H3SB 111.0 . . ?
C4S C3S H3SC 109.7 . . ?
C4S C3S H3SD 109.7 . . ?
C4S C3S H3SA 113.8 . . ?
C4S C3S H3SB 113.8 . . ?
C3S C4S H4SA 105.3 . . ?
C3S C4S H4SB 105.3 . . ?
C3S C4S H4SC 111.9 . . ?
C3S C4S H4SD 111.9 . . ?
C3S C4S C5S 127.9(12) . . ?
C3S C4S C8S 99.5(12) . . ?
H4SA C4S H4SB 106.0 . . ?
H4SC C4S H4SD 109.6 . . ?
C5S C4S H4SA 105.3 . . ?
C5S C4S H4SB 105.3 . . ?
C8S C4S H4SC 111.9 . . ?
C8S C4S H4SD 111.9 . . ?
C1S C5S C4S 94.7(13) . . ?
C1S C5S H5SA 112.8 . . ?
C1S C5S H5SB 112.8 . . ?
C4S C5S H5SA 112.8 . . ?
C4S C5S H5SB 112.8 . . ?
H5SA C5S H5SB 110.2 . . ?
O6S C7S H7SA 112.2 . . ?
O6S C7S H7SB 112.2 . . ?
O6S C7S C8S 97.9(13) . . ?
H7SA C7S H7SB 109.8 . . ?
C8S C7S H7SA 112.2 . . ?
C8S C7S H7SB 112.2 . . ?
C4S C8S H8SA 111.0 . . ?
C4S C8S H8SB 111.0 . . ?
C7S C8S C4S 103.7(14) . . ?
C7S C8S H8SA 111.0 . . ?
C7S C8S H8SB 111.0 . . ?
H8SA C8S H8SB 109.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
