####################################################################### 
# 
# 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 
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# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2dn1fk
_database_code_depnum_ccdc_archive 'CCDC 2223798'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.4c07412 2024
loop_
_audit_author_name
_audit_author_address
'Chen Zhao'
;CIAC
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_audit_creation_date             2022-08-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        Dy2SMe
_chemical_formula_moiety         'C54 H68 Dy2 N10 O4 S4'
_chemical_formula_sum            'C54 H68 Dy2 N10 O4 S4'
_chemical_formula_weight         1374.42
_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                   13.4709(4)
_cell_length_b                   15.4749(5)
_cell_length_c                   14.3264(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.0970(10)
_cell_angle_gamma                90
_cell_volume                     2767.13(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.047
_cell_measurement_theta_min      2.938
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.885
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0634 before and 0.0395 after correction.
The Ratio of minimum to maximum transmission is 0.8878.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29346
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.096
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.986
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4500
_reflns_number_total             4830
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.241
_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)+3.7958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0426
_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. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H15C)=Sof(H15D)=Sof(H9BC)=Sof(H9BD)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C29)=Sof(H29A)=Sof(H29B)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(H9AA)=Sof(H9AB)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C13)=Sof(H13A)=Sof(H13B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D), C9(H9AA,H9AB), C9(H9BC,H9BD), C3(H3A,H3B),
 C13(H13A,H13B), C7(H7A,H7B), C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C26(H26), C28(H28), C30(H30), C2(H2), C17(H17), C19(H19)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C11(H11A,H11B,
 H11C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.54665(2) 0.59170(2) 0.64440(2) 0.01907(5) Uani 1 1 d . . . . .
S1 S 0.07698(6) 0.49860(5) 0.84043(6) 0.03530(17) Uani 1 1 d . . . . .
S2 S 1.03366(6) 0.71229(5) 0.48156(6) 0.03809(18) Uani 1 1 d . . . . .
O1 O 0.66475(15) 0.65999(13) 0.60592(15) 0.0314(4) Uani 1 1 d . . . . .
O2 O 0.43672(15) 0.53021(13) 0.70019(15) 0.0314(4) Uani 1 1 d . . . . .
N1 N 0.58321(16) 0.39708(13) 0.53162(15) 0.0205(4) Uani 1 1 d . . . . .
N4 N 0.61281(16) 0.45037(13) 0.61141(15) 0.0201(4) Uani 1 1 d . . . . .
N5 N 0.69907(18) 0.53260(16) 0.78989(16) 0.0288(5) Uani 1 1 d . . . . .
N3 N 0.56704(18) 0.27557(14) 0.39107(17) 0.0269(5) Uani 1 1 d . . . . .
C1 C 0.69641(19) 0.41344(16) 0.68791(18) 0.0207(5) Uani 1 1 d . . . . .
C4 C 0.7416(2) 0.45951(17) 0.78450(19) 0.0240(5) Uani 1 1 d . . . . .
C6 C 0.6470(2) 0.32549(16) 0.55739(19) 0.0219(5) Uani 1 1 d . . . . .
C8 C 0.1807(2) 0.51100(16) 0.7935(2) 0.0238(5) Uani 1 1 d . . . . .
C10 C 0.6287(2) 0.25705(16) 0.4817(2) 0.0253(6) Uani 1 1 d . . . . .
C12 C 0.7216(2) 0.33341(17) 0.6563(2) 0.0242(5) Uani 1 1 d . . . . .
C14 C 0.8186(2) 0.73959(17) 0.6130(2) 0.0281(6) Uani 1 1 d . . . . .
H14 H 0.8071 0.7807 0.6571 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2779(2) 0.47136(18) 0.8474(2) 0.0284(6) Uani 1 1 d . . . . .
H16 H 0.2858 0.4392 0.9062 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7483(2) 0.66937(17) 0.5789(2) 0.0255(6) Uani 1 1 d . . . . .
C20 C 0.3551(2) 0.52391(16) 0.7297(2) 0.0249(6) Uani 1 1 d . . . . .
C22 C 0.8329(2) 0.41936(19) 0.8696(2) 0.0338(6) Uani 1 1 d . . . . .
H22A H 0.8981 0.4220 0.8548 0.051 Uiso 1 1 calc R U . . .
H22B H 0.8158 0.3589 0.8776 0.051 Uiso 1 1 calc R U . . .
H22C H 0.8442 0.4510 0.9321 0.051 Uiso 1 1 calc R U . . .
C24 C 0.9237(2) 0.69166(17) 0.5183(2) 0.0261(6) Uani 1 1 d . . . . .
C26 C 0.3635(2) 0.47790(17) 0.8168(2) 0.0297(6) Uani 1 1 d . . . . .
H26 H 0.4293 0.4507 0.8555 0.036 Uiso 1 1 calc R U . . .
C28 C 0.9046(2) 0.74997(17) 0.5833(2) 0.0285(6) Uani 1 1 d . . . . .
H28 H 0.9513 0.7979 0.6079 0.034 Uiso 1 1 calc R U . . .
C30 C 0.2569(2) 0.56374(17) 0.6766(2) 0.0269(6) Uani 1 1 d . . . . .
H30 H 0.2486 0.5961 0.6179 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7399(3) 0.5841(2) 0.8829(2) 0.0469(9) Uani 1 1 d . . . . .
H15A H 0.8184 0.5765 0.9165 0.056 Uiso 0.583(5) 1 calc R U P A 1
H15B H 0.7059 0.5650 0.9299 0.056 Uiso 0.583(5) 1 calc R U P A 1
H15C H 0.7951 0.6255 0.8811 0.056 Uiso 0.417(5) 1 calc R U P A 2
H15D H 0.7714 0.5463 0.9426 0.056 Uiso 0.417(5) 1 calc R U P A 2
C2 C 0.7683(2) 0.61091(18) 0.5140(2) 0.0327(6) Uani 1 1 d . . . . .
H2 H 0.7223 0.5625 0.4900 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8539(2) 0.62193(18) 0.4837(2) 0.0320(6) Uani 1 1 d . . . . .
H17 H 0.8651 0.5814 0.4388 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5477(3) 0.2135(2) 0.3085(2) 0.0379(7) Uani 1 1 d . . . . .
H9AA H 0.5636 0.1542 0.3359 0.045 Uiso 0.583(5) 1 calc R U P A 1
H9AB H 0.5952 0.2266 0.2717 0.045 Uiso 0.583(5) 1 calc R U P A 1
H9BC H 0.4975 0.1679 0.3116 0.045 Uiso 0.417(5) 1 calc R U P A 2
H9BD H 0.6157 0.1858 0.3134 0.045 Uiso 0.417(5) 1 calc R U P A 2
C19 C 0.1710(2) 0.55726(17) 0.7075(2) 0.0271(6) Uani 1 1 d . . . . .
H19 H 0.1051 0.5847 0.6695 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6804(3) 0.1703(2) 0.5147(3) 0.0471(8) Uani 1 1 d . . . . .
H5A H 0.6412 0.1263 0.4654 0.071 Uiso 1 1 calc R U . . .
H5B H 0.6788 0.1557 0.5807 0.071 Uiso 1 1 calc R U . . .
H5C H 0.7549 0.1724 0.5195 0.071 Uiso 1 1 calc R U . . .
C21 C -0.0185(3) 0.5801(2) 0.7748(3) 0.0466(8) Uani 1 1 d . . . . .
H21A H -0.0453 0.5686 0.7022 0.070 Uiso 1 1 calc R U . . .
H21B H 0.0160 0.6370 0.7885 0.070 Uiso 1 1 calc R U . . .
H21C H -0.0784 0.5793 0.7978 0.070 Uiso 1 1 calc R U . . .
C11 C 1.0461(3) 0.6133(2) 0.4219(3) 0.0472(8) Uani 1 1 d . . . . .
H11A H 0.9854 0.6075 0.3575 0.071 Uiso 1 1 calc R U . . .
H11B H 1.0467 0.5645 0.4657 0.071 Uiso 1 1 calc R U . . .
H11C H 1.1131 0.6139 0.4099 0.071 Uiso 1 1 calc R U . . .
C23 C 0.8114(3) 0.2728(2) 0.7136(2) 0.0420(8) Uani 1 1 d . . . . .
H23A H 0.8764 0.3062 0.7497 0.063 Uiso 1 1 calc R U . . .
H23B H 0.8250 0.2333 0.6663 0.063 Uiso 1 1 calc R U . . .
H23C H 0.7913 0.2395 0.7619 0.063 Uiso 1 1 calc R U . . .
N2 N 0.40362(18) 0.31005(15) 0.20207(17) 0.0279(5) Uani 1 1 d . . . . .
C3 C 0.2877(4) 0.3175(3) 0.1464(4) 0.0317(13) Uani 0.583(5) 1 d . U P A 1
H3A H 0.2488 0.2972 0.1887 0.038 Uiso 0.583(5) 1 calc R U P A 1
H3B H 0.2656 0.2815 0.0848 0.038 Uiso 0.583(5) 1 calc R U P A 1
C25 C 0.4614(4) 0.3298(4) 0.1302(4) 0.0372(14) Uani 0.583(5) 1 d . U P A 1
H25A H 0.4449 0.3890 0.1048 0.056 Uiso 0.583(5) 1 calc R U P A 1
H25B H 0.4372 0.2892 0.0736 0.056 Uiso 0.583(5) 1 calc R U P A 1
H25C H 0.5389 0.3238 0.1665 0.056 Uiso 0.583(5) 1 calc R U P A 1
C13 C 0.4303(4) 0.2198(3) 0.2367(4) 0.0343(13) Uani 0.583(5) 1 d . U P A 1
H13A H 0.4178 0.1816 0.1779 0.041 Uiso 0.583(5) 1 calc R U P A 1
H13B H 0.3833 0.2003 0.2716 0.041 Uiso 0.583(5) 1 calc R U P A 1
C27 C 0.3177(6) 0.2472(5) 0.2019(6) 0.043(2) Uani 0.417(5) 1 d . . P A 2
H27A H 0.3440 0.2126 0.2637 0.064 Uiso 0.417(5) 1 calc R U P A 2
H27B H 0.2996 0.2090 0.1433 0.064 Uiso 0.417(5) 1 calc R U P A 2
H27C H 0.2537 0.2793 0.1986 0.064 Uiso 0.417(5) 1 calc R U P A 2
C7 C 0.4986(6) 0.2651(4) 0.2078(5) 0.0327(18) Uani 0.417(5) 1 d . . P A 2
H7A H 0.5520 0.3071 0.2031 0.039 Uiso 0.417(5) 1 calc R U P A 2
H7B H 0.4812 0.2247 0.1502 0.039 Uiso 0.417(5) 1 calc R U P A 2
C29 C 0.3620(6) 0.3665(5) 0.1141(5) 0.0361(18) Uani 0.417(5) 1 d . . P A 2
H29A H 0.3420 0.3318 0.0516 0.043 Uiso 0.417(5) 1 calc R U P A 2
H29B H 0.4176 0.4086 0.1148 0.043 Uiso 0.417(5) 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
Dy1 O1 2.1474(18) . ?
Dy1 O2 2.1512(18) . ?
Dy1 N1 2.476(2) 3_666 ?
Dy1 N4 2.473(2) . ?
Dy1 N5 2.485(2) . ?
Dy1 N3 2.497(2) 3_666 ?
Dy1 N2 2.548(2) 3_666 ?
S1 C8 1.775(3) . ?
S1 C21 1.795(3) . ?
S2 C24 1.777(3) . ?
S2 C11 1.792(3) . ?
O1 C18 1.328(3) . ?
O2 C20 1.321(3) . ?
N1 Dy1 2.476(2) 3_666 ?
N1 N4 1.343(3) . ?
N1 C6 1.365(3) . ?
N4 C1 1.366(3) . ?
N5 C4 1.283(3) . ?
N5 C15 1.470(4) . ?
N3 Dy1 2.498(2) 3_666 ?
N3 C10 1.283(4) . ?
N3 C9 1.469(3) . ?
C1 C4 1.470(4) . ?
C1 C12 1.403(4) . ?
C4 C22 1.502(4) . ?
C6 C10 1.469(4) . ?
C6 C12 1.401(4) . ?
C8 C16 1.388(4) . ?
C8 C19 1.387(4) . ?
C10 C5 1.504(4) . ?
C12 C23 1.507(4) . ?
C14 H14 0.9500 . ?
C14 C18 1.403(4) . ?
C14 C28 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C26 1.382(4) . ?
C18 C2 1.395(4) . ?
C20 C26 1.404(4) . ?
C20 C30 1.397(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C28 1.389(4) . ?
C24 C17 1.394(4) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C19 1.388(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C3 1.585(6) 3_666 ?
C15 C29 1.586(8) 3_666 ?
C2 H2 0.9500 . ?
C2 C17 1.388(4) . ?
C17 H17 0.9500 . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 C13 1.531(6) . ?
C9 C7 1.561(8) . ?
C19 H19 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N2 Dy1 2.548(2) 3_666 ?
N2 C3 1.466(5) . ?
N2 C25 1.537(5) . ?
N2 C13 1.480(5) . ?
N2 C27 1.511(7) . ?
N2 C7 1.432(7) . ?
N2 C29 1.461(7) . ?
C3 C15 1.586(6) 3_666 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C29 C15 1.586(8) 3_666 ?
C29 H29A 0.9900 . ?
C29 H29B 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 O2 173.24(7) . . ?
O1 Dy1 N1 90.68(7) . 3_666 ?
O1 Dy1 N4 91.78(7) . . ?
O1 Dy1 N5 86.46(8) . . ?
O1 Dy1 N3 89.99(7) . 3_666 ?
O1 Dy1 N2 87.04(7) . 3_666 ?
O2 Dy1 N1 95.05(7) . 3_666 ?
O2 Dy1 N4 91.59(7) . . ?
O2 Dy1 N5 89.58(8) . . ?
O2 Dy1 N3 89.09(7) . 3_666 ?
O2 Dy1 N2 86.41(7) . 3_666 ?
N1 Dy1 N5 157.56(7) 3_666 . ?
N1 Dy1 N3 65.85(7) 3_666 3_666 ?
N1 Dy1 N2 133.87(7) 3_666 3_666 ?
N4 Dy1 N1 91.99(7) . 3_666 ?
N4 Dy1 N5 65.89(7) . . ?
N4 Dy1 N3 157.79(7) . 3_666 ?
N4 Dy1 N2 134.11(7) . 3_666 ?
N5 Dy1 N3 136.32(7) . 3_666 ?
N5 Dy1 N2 68.26(7) . 3_666 ?
N3 Dy1 N2 68.08(7) 3_666 3_666 ?
C8 S1 C21 103.70(14) . . ?
C24 S2 C11 103.04(14) . . ?
C18 O1 Dy1 156.79(18) . . ?
C20 O2 Dy1 157.40(18) . . ?
N4 N1 Dy1 133.93(15) . 3_666 ?
N4 N1 C6 108.2(2) . . ?
C6 N1 Dy1 117.65(16) . 3_666 ?
N1 N4 Dy1 133.85(15) . . ?
N1 N4 C1 108.5(2) . . ?
C1 N4 Dy1 117.64(16) . . ?
C4 N5 Dy1 121.37(17) . . ?
C4 N5 C15 120.6(2) . . ?
C15 N5 Dy1 118.04(18) . . ?
C10 N3 Dy1 120.24(17) . 3_666 ?
C10 N3 C9 121.3(2) . . ?
C9 N3 Dy1 117.67(17) . 3_666 ?
N4 C1 C4 118.5(2) . . ?
N4 C1 C12 109.7(2) . . ?
C12 C1 C4 131.8(2) . . ?
N5 C4 C1 116.6(2) . . ?
N5 C4 C22 124.3(2) . . ?
C1 C4 C22 119.1(2) . . ?
N1 C6 C10 118.1(2) . . ?
N1 C6 C12 110.0(2) . . ?
C12 C6 C10 131.9(2) . . ?
C16 C8 S1 117.0(2) . . ?
C19 C8 S1 124.6(2) . . ?
C19 C8 C16 118.4(2) . . ?
N3 C10 C6 116.8(2) . . ?
N3 C10 C5 124.4(3) . . ?
C6 C10 C5 118.8(2) . . ?
C1 C12 C23 128.0(3) . . ?
C6 C12 C1 103.6(2) . . ?
C6 C12 C23 128.3(3) . . ?
C18 C14 H14 119.5 . . ?
C28 C14 H14 119.5 . . ?
C28 C14 C18 121.1(3) . . ?
C8 C16 H16 119.5 . . ?
C26 C16 C8 121.0(3) . . ?
C26 C16 H16 119.5 . . ?
O1 C18 C14 121.2(2) . . ?
O1 C18 C2 121.4(2) . . ?
C2 C18 C14 117.4(2) . . ?
O2 C20 C26 121.6(2) . . ?
O2 C20 C30 121.7(2) . . ?
C30 C20 C26 116.7(2) . . ?
C4 C22 H22A 109.5 . . ?
C4 C22 H22B 109.5 . . ?
C4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C24 S2 117.9(2) . . ?
C28 C24 C17 118.1(2) . . ?
C17 C24 S2 124.0(2) . . ?
C16 C26 C20 121.4(3) . . ?
C16 C26 H26 119.3 . . ?
C20 C26 H26 119.3 . . ?
C14 C28 C24 121.2(2) . . ?
C14 C28 H28 119.4 . . ?
C24 C28 H28 119.4 . . ?
C20 C30 H30 119.1 . . ?
C19 C30 C20 121.8(2) . . ?
C19 C30 H30 119.1 . . ?
N5 C15 H15A 110.1 . . ?
N5 C15 H15B 110.1 . . ?
N5 C15 H15C 110.8 . . ?
N5 C15 H15D 110.8 . . ?
N5 C15 C3 108.0(3) . 3_666 ?
N5 C15 C29 104.7(3) . 3_666 ?
H15A C15 H15B 108.4 . . ?
H15C C15 H15D 108.9 . . ?
C3 C15 H15A 110.1 3_666 . ?
C3 C15 H15B 110.1 3_666 . ?
C29 C15 H15C 110.8 3_666 . ?
C29 C15 H15D 110.8 3_666 . ?
C18 C2 H2 119.3 . . ?
C17 C2 C18 121.4(3) . . ?
C17 C2 H2 119.3 . . ?
C24 C17 H17 119.6 . . ?
C2 C17 C24 120.9(3) . . ?
C2 C17 H17 119.6 . . ?
N3 C9 H9AA 109.9 . . ?
N3 C9 H9AB 109.9 . . ?
N3 C9 H9BC 110.3 . . ?
N3 C9 H9BD 110.3 . . ?
N3 C9 C13 109.0(3) . . ?
N3 C9 C7 107.2(3) . . ?
H9AA C9 H9AB 108.3 . . ?
H9BC C9 H9BD 108.5 . . ?
C13 C9 H9AA 109.9 . . ?
C13 C9 H9AB 109.9 . . ?
C7 C9 H9BC 110.3 . . ?
C7 C9 H9BD 110.3 . . ?
C8 C19 C30 120.6(3) . . ?
C8 C19 H19 119.7 . . ?
C30 C19 H19 119.7 . . ?
C10 C5 H5A 109.5 . . ?
C10 C5 H5B 109.5 . . ?
C10 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C23 H23A 109.5 . . ?
C12 C23 H23B 109.5 . . ?
C12 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 N2 Dy1 107.6(2) . 3_666 ?
C3 N2 C25 108.9(3) . . ?
C3 N2 C13 109.4(3) . . ?
C25 N2 Dy1 115.1(2) . 3_666 ?
C13 N2 Dy1 108.8(2) . 3_666 ?
C13 N2 C25 107.0(3) . . ?
C27 N2 Dy1 109.7(3) . 3_666 ?
C7 N2 Dy1 107.6(3) . 3_666 ?
C7 N2 C27 110.8(5) . . ?
C7 N2 C29 112.6(4) . . ?
C29 N2 Dy1 106.2(3) . 3_666 ?
C29 N2 C27 109.8(5) . . ?
C15 C3 H3A 110.0 3_666 . ?
C15 C3 H3B 110.0 3_666 . ?
N2 C3 C15 108.4(3) . 3_666 ?
N2 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C13 H13A 109.6 . . ?
C9 C13 H13B 109.6 . . ?
N2 C13 C9 110.1(3) . . ?
N2 C13 H13A 109.6 . . ?
N2 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 C7 H7A 109.4 . . ?
C9 C7 H7B 109.4 . . ?
N2 C7 C9 111.1(4) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C15 C29 H29A 110.0 3_666 . ?
C15 C29 H29B 110.0 3_666 . ?
N2 C29 C15 108.6(5) . 3_666 ?
N2 C29 H29A 110.0 . . ?
N2 C29 H29B 110.0 . . ?
H29A C29 H29B 108.3 . . ?

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 O1 C18 C14 -147.4(4) . . . . ?
Dy1 O1 C18 C2 34.0(6) . . . . ?
Dy1 O2 C20 C26 -135.9(4) . . . . ?
Dy1 O2 C20 C30 43.1(6) . . . . ?
Dy1 N1 N4 Dy1 7.1(3) 3_666 . . . ?
Dy1 N1 N4 C1 -174.16(16) 3_666 . . . ?
Dy1 N1 C6 C10 -4.7(3) 3_666 . . . ?
Dy1 N1 C6 C12 174.68(16) 3_666 . . . ?
Dy1 N4 C1 C4 0.1(3) . . . . ?
Dy1 N4 C1 C12 178.93(15) . . . . ?
Dy1 N5 C4 C1 0.7(3) . . . . ?
Dy1 N5 C4 C22 -179.23(19) . . . . ?
Dy1 N5 C15 C3 -25.4(4) . . . 3_666 ?
Dy1 N5 C15 C29 32.0(4) . . . 3_666 ?
Dy1 N3 C10 C6 -13.4(3) 3_666 . . . ?
Dy1 N3 C10 C5 165.2(2) 3_666 . . . ?
Dy1 N3 C9 C13 -28.0(4) 3_666 . . . ?
Dy1 N3 C9 C7 26.1(4) 3_666 . . . ?
Dy1 N2 C3 C15 57.9(3) 3_666 . . 3_666 ?
Dy1 N2 C13 C9 -54.0(4) 3_666 . . . ?
Dy1 N2 C7 C9 57.1(5) 3_666 . . . ?
Dy1 N2 C29 C15 -60.3(5) 3_666 . . 3_666 ?
S1 C8 C16 C26 -179.6(2) . . . . ?
S1 C8 C19 C30 179.7(2) . . . . ?
S2 C24 C28 C14 178.1(2) . . . . ?
S2 C24 C17 C2 -178.6(2) . . . . ?
O1 C18 C2 C17 178.3(3) . . . . ?
O2 C20 C26 C16 -179.9(3) . . . . ?
O2 C20 C30 C19 -180.0(2) . . . . ?
N1 N4 C1 C4 -178.9(2) . . . . ?
N1 N4 C1 C12 0.0(3) . . . . ?
N1 C6 C10 N3 12.0(3) . . . . ?
N1 C6 C10 C5 -166.7(3) . . . . ?
N1 C6 C12 C1 1.1(3) . . . . ?
N1 C6 C12 C23 -176.0(3) . . . . ?
N4 N1 C6 C10 179.4(2) . . . . ?
N4 N1 C6 C12 -1.2(3) . . . . ?
N4 C1 C4 N5 -0.5(3) . . . . ?
N4 C1 C4 C22 179.4(2) . . . . ?
N4 C1 C12 C6 -0.6(3) . . . . ?
N4 C1 C12 C23 176.4(3) . . . . ?
N3 C9 C13 N2 54.8(4) . . . . ?
N3 C9 C7 N2 -56.3(5) . . . . ?
C4 N5 C15 C3 154.4(3) . . . 3_666 ?
C4 N5 C15 C29 -148.2(4) . . . 3_666 ?
C4 C1 C12 C6 178.0(3) . . . . ?
C4 C1 C12 C23 -4.9(5) . . . . ?
C6 N1 N4 Dy1 -178.00(16) . . . . ?
C6 N1 N4 C1 0.7(3) . . . . ?
C8 C16 C26 C20 -0.7(4) . . . . ?
C10 N3 C9 C13 142.0(3) . . . . ?
C10 N3 C9 C7 -163.8(3) . . . . ?
C10 C6 C12 C1 -179.6(3) . . . . ?
C10 C6 C12 C23 3.3(5) . . . . ?
C12 C1 C4 N5 -179.1(3) . . . . ?
C12 C1 C4 C22 0.9(4) . . . . ?
C12 C6 C10 N3 -167.2(3) . . . . ?
C12 C6 C10 C5 14.1(4) . . . . ?
C14 C18 C2 C17 -0.4(4) . . . . ?
C16 C8 C19 C30 -0.2(4) . . . . ?
C18 C14 C28 C24 0.5(4) . . . . ?
C18 C2 C17 C24 0.7(5) . . . . ?
C20 C30 C19 C8 0.5(4) . . . . ?
C26 C20 C30 C19 -0.9(4) . . . . ?
C28 C14 C18 O1 -178.9(2) . . . . ?
C28 C14 C18 C2 -0.2(4) . . . . ?
C28 C24 C17 C2 -0.4(4) . . . . ?
C30 C20 C26 C16 1.0(4) . . . . ?
C15 N5 C4 C1 -179.1(3) . . . . ?
C15 N5 C4 C22 1.0(4) . . . . ?
C17 C24 C28 C14 -0.1(4) . . . . ?
C9 N3 C10 C6 176.8(2) . . . . ?
C9 N3 C10 C5 -4.6(4) . . . . ?
C19 C8 C16 C26 0.3(4) . . . . ?
C21 S1 C8 C16 164.7(2) . . . . ?
C21 S1 C8 C19 -15.2(3) . . . . ?
C11 S2 C24 C28 168.5(2) . . . . ?
C11 S2 C24 C17 -13.4(3) . . . . ?
C3 N2 C13 C9 -171.3(3) . . . . ?
C3 N2 C7 C9 -116.8(6) . . . . ?
C3 N2 C29 C15 41.0(4) . . . 3_666 ?
C25 N2 C3 C15 -67.5(4) . . . 3_666 ?
C25 N2 C13 C9 70.9(4) . . . . ?
C25 N2 C7 C9 166.2(6) . . . . ?
C25 N2 C29 C15 -169.9(7) . . . 3_666 ?
C13 C9 C7 N2 44.5(4) . . . . ?
C13 N2 C3 C15 175.9(3) . . . 3_666 ?
C13 N2 C7 C9 -43.9(4) . . . . ?
C13 N2 C29 C15 121.9(6) . . . 3_666 ?
C27 N2 C3 C15 159.6(5) . . . 3_666 ?
C27 N2 C13 C9 -156.2(5) . . . . ?
C27 N2 C7 C9 -62.9(6) . . . . ?
C27 N2 C29 C15 58.3(6) . . . 3_666 ?
C7 C9 C13 N2 -42.4(4) . . . . ?
C7 N2 C3 C15 -128.2(6) . . . 3_666 ?
C7 N2 C13 C9 44.6(4) . . . . ?
C7 N2 C29 C15 -177.7(4) . . . 3_666 ?
C29 N2 C3 C15 -41.0(4) . . . 3_666 ?
C29 N2 C13 C9 123.8(6) . . . . ?
C29 N2 C7 C9 173.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2gp3w5
_database_code_depnum_ccdc_archive 'CCDC 2284417'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.4c07412 2024
loop_
_audit_author_name
_audit_author_address
'Chen Zhao'
;CIAC
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_audit_creation_date             2022-08-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H68 N10 O4 S4 Y2'
_chemical_formula_sum            'C54 H68 N10 O4 S4 Y2'
_chemical_formula_weight         1227.24
_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'
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'
Y Y -2.7962 3.5667 '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                   13.4581(5)
_cell_length_b                   15.4761(6)
_cell_length_c                   14.3076(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.099(2)
_cell_angle_gamma                90
_cell_volume                     2761.05(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8395
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.066
_cell_measurement_theta_min      2.632
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0622 before and 0.0390 after correction.
The Ratio of minimum to maximum transmission is 0.8348.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21476
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.065
_diffrn_reflns_theta_min         2.097
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.989
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4259
_reflns_number_total             4842
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.031
_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)+(0.0310P)²+1.3905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0632
_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. Others
 Sof(H19C)=Sof(H19D)=Sof(H21C)=Sof(H21D)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C29)=Sof(H29A)=Sof(H29B)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(H21A)=Sof(H21B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19(H19C,H19D), C21(H21A,H21B), C21(H21C,H21D), C3(H3A,H3B),
 C25(H25A,H25B), C7(H7A,H7B), C29(H29A,H29B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C20(H20), C22(H22), C24(H24), C28(H28), C30(H30), C2(H2), C9(H9)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C5(H5A,H5B,H5C), C11(H11A,H11B,
 H11C), C23(H23A,H23B,H23C), C13(H13A,H13B,H13C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.54710(2) 0.59220(2) 0.64449(2) 0.01941(7) Uani 1 1 d . . . . .
S1 S 0.07748(5) 0.49832(4) 0.84036(5) 0.03573(15) Uani 1 1 d . . . . .
S2 S 1.03409(5) 0.71231(4) 0.48178(5) 0.03886(15) Uani 1 1 d . . . . .
O1 O 0.43732(12) 0.53139(10) 0.70040(12) 0.0316(3) Uani 1 1 d . . . . .
O2 O 0.66510(11) 0.65986(10) 0.60631(12) 0.0324(4) Uani 1 1 d . . . . .
N1 N 0.61193(13) 0.45118(10) 0.61123(12) 0.0200(3) Uani 1 1 d . . . . .
N4 N 0.58250(13) 0.39790(10) 0.53147(12) 0.0211(4) Uani 1 1 d . . . . .
N5 N 0.40298(14) 0.30949(12) 0.20218(14) 0.0291(4) Uani 1 1 d . . . . .
N3 N 0.56569(14) 0.27528(11) 0.39154(14) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.69865(14) 0.53329(12) 0.78954(13) 0.0291(4) Uani 1 1 d . . . . .
C1 C 0.69538(15) 0.41419(13) 0.68743(15) 0.0210(4) Uani 1 1 d . . . . .
C4 C 0.74823(16) 0.66956(13) 0.57907(16) 0.0256(5) Uani 1 1 d . . . . .
C6 C 0.64617(16) 0.32608(12) 0.55752(15) 0.0221(4) Uani 1 1 d . . . . .
C8 C 0.81901(17) 0.73992(14) 0.61326(17) 0.0281(5) Uani 1 1 d . . . . .
H8 H 0.8077 0.7810 0.6575 0.034 Uiso 1 1 calc R U . . .
C10 C 0.62785(16) 0.25740(13) 0.48193(16) 0.0255(5) Uani 1 1 d . . . . .
C12 C 0.35559(17) 0.52481(13) 0.72977(16) 0.0249(4) Uani 1 1 d . . . . .
C14 C 0.18127(17) 0.51100(13) 0.79370(16) 0.0239(4) Uani 1 1 d . . . . .
C16 C 0.74078(16) 0.46023(14) 0.78410(15) 0.0239(4) Uani 1 1 d . . . . .
C18 C 0.72047(16) 0.33392(13) 0.65635(16) 0.0239(4) Uani 1 1 d . . . . .
C20 C 0.17111(17) 0.55739(14) 0.70725(16) 0.0274(5) Uani 1 1 d . . . . .
H20 H 0.1050 0.5846 0.6690 0.033 Uiso 1 1 calc R U . . .
C22 C 0.76903(18) 0.61083(14) 0.51440(18) 0.0315(5) Uani 1 1 d . . . . .
H22 H 0.7233 0.5623 0.4905 0.038 Uiso 1 1 calc R U . . .
C24 C 0.90472(17) 0.75003(13) 0.58331(17) 0.0288(5) Uani 1 1 d . . . . .
H24 H 0.9513 0.7980 0.6076 0.035 Uiso 1 1 calc R U . . .
C26 C 0.92429(16) 0.69174(13) 0.51855(16) 0.0265(5) Uani 1 1 d . . . . .
C28 C 0.25721(17) 0.56401(14) 0.67671(16) 0.0278(5) Uani 1 1 d . . . . .
H28 H 0.2488 0.5963 0.6177 0.033 Uiso 1 1 calc R U . . .
C30 C 0.27885(18) 0.47185(14) 0.84768(16) 0.0283(5) Uani 1 1 d . . . . .
H30 H 0.2870 0.4397 0.9067 0.034 Uiso 1 1 calc R U . . .
C15 C 0.83214(18) 0.42048(15) 0.86945(17) 0.0354(5) Uani 1 1 d . . . . .
H15A H 0.8972 0.4224 0.8541 0.053 Uiso 1 1 calc R U . . .
H15B H 0.8149 0.3603 0.8783 0.053 Uiso 1 1 calc R U . . .
H15C H 0.8440 0.4528 0.9316 0.053 Uiso 1 1 calc R U . . .
C2 C 0.85483(18) 0.62186(14) 0.48443(18) 0.0320(5) Uani 1 1 d . . . . .
H2 H 0.8665 0.5811 0.4399 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8108(2) 0.27379(16) 0.71429(19) 0.0433(6) Uani 1 1 d . . . . .
H17A H 0.8757 0.3075 0.7499 0.065 Uiso 1 1 calc R U . . .
H17B H 0.8244 0.2338 0.6674 0.065 Uiso 1 1 calc R U . . .
H17C H 0.7910 0.2410 0.7633 0.065 Uiso 1 1 calc R U . . .
C9 C 0.36430(18) 0.47896(14) 0.81699(17) 0.0299(5) Uani 1 1 d . . . . .
H9 H 0.4305 0.4521 0.8559 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5469(2) 0.21304(15) 0.30884(18) 0.0389(6) Uani 1 1 d . . . . .
H19A H 0.5632 0.1538 0.3364 0.047 Uiso 0.588(4) 1 calc R U P A 1
H19B H 0.5944 0.2264 0.2721 0.047 Uiso 0.588(4) 1 calc R U P A 1
H19C H 0.4967 0.1674 0.3118 0.047 Uiso 0.412(4) 1 calc R U P A 2
H19D H 0.6152 0.1855 0.3141 0.047 Uiso 0.412(4) 1 calc R U P A 2
C5 C 0.6804(2) 0.17106(16) 0.5152(2) 0.0479(7) Uani 1 1 d . . . . .
H5A H 0.6426 0.1270 0.4652 0.072 Uiso 1 1 calc R U . . .
H5B H 0.6776 0.1558 0.5806 0.072 Uiso 1 1 calc R U . . .
H5C H 0.7554 0.1740 0.5214 0.072 Uiso 1 1 calc R U . . .
C21 C 0.7401(2) 0.58481(18) 0.88278(18) 0.0469(7) Uani 1 1 d . . . . .
H21A H 0.8186 0.5772 0.9162 0.056 Uiso 0.588(4) 1 calc R U P A 1
H21B H 0.7063 0.5659 0.9300 0.056 Uiso 0.588(4) 1 calc R U P A 1
H21C H 0.7953 0.6262 0.8807 0.056 Uiso 0.412(4) 1 calc R U P A 2
H21D H 0.7717 0.5470 0.9425 0.056 Uiso 0.412(4) 1 calc R U P A 2
C11 C 1.0465(2) 0.61380(18) 0.4215(2) 0.0494(7) Uani 1 1 d . . . . .
H11A H 0.9851 0.6077 0.3575 0.074 Uiso 1 1 calc R U . . .
H11B H 1.0482 0.5648 0.4655 0.074 Uiso 1 1 calc R U . . .
H11C H 1.1129 0.6149 0.4085 0.074 Uiso 1 1 calc R U . . .
C23 C -0.0171(2) 0.58037(17) 0.7758(2) 0.0486(7) Uani 1 1 d . . . . .
H23A H -0.0426 0.5704 0.7029 0.073 Uiso 1 1 calc R U . . .
H23B H 0.0174 0.6372 0.7917 0.073 Uiso 1 1 calc R U . . .
H23C H -0.0780 0.5785 0.7975 0.073 Uiso 1 1 calc R U . . .
C3 C 0.2878(3) 0.3164(3) 0.1471(3) 0.0341(11) Uani 0.588(4) 1 d . . P A 1
H3A H 0.2491 0.2962 0.1898 0.041 Uiso 0.588(4) 1 calc R U P A 1
H3B H 0.2656 0.2801 0.0856 0.041 Uiso 0.588(4) 1 calc R U P A 1
C25 C 0.4295(3) 0.2189(3) 0.2370(3) 0.0378(11) Uani 0.588(4) 1 d . . P A 1
H25A H 0.4170 0.1807 0.1782 0.045 Uiso 0.588(4) 1 calc R U P A 1
H25B H 0.3824 0.1995 0.2720 0.045 Uiso 0.588(4) 1 calc R U P A 1
C13 C 0.4598(3) 0.3294(3) 0.1302(3) 0.0410(12) Uani 0.588(4) 1 d . . P A 1
H13A H 0.4447 0.3891 0.1064 0.062 Uiso 0.588(4) 1 calc R U P A 1
H13B H 0.4338 0.2899 0.0725 0.062 Uiso 0.588(4) 1 calc R U P A 1
H13C H 0.5373 0.3218 0.1656 0.062 Uiso 0.588(4) 1 calc R U P A 1
C27 C 0.3162(5) 0.2471(4) 0.2014(5) 0.0410(17) Uani 0.412(4) 1 d . . P A 2
H27A H 0.3425 0.2115 0.2625 0.061 Uiso 0.412(4) 1 calc R U P A 2
H27B H 0.2970 0.2097 0.1419 0.061 Uiso 0.412(4) 1 calc R U P A 2
H27C H 0.2528 0.2795 0.1992 0.061 Uiso 0.412(4) 1 calc R U P A 2
C7 C 0.3619(5) 0.3656(4) 0.1138(4) 0.0342(15) Uani 0.412(4) 1 d . . P A 2
H7A H 0.3416 0.3307 0.0513 0.041 Uiso 0.412(4) 1 calc R U P A 2
H7B H 0.4176 0.4075 0.1143 0.041 Uiso 0.412(4) 1 calc R U P A 2
C29 C 0.4980(4) 0.2645(4) 0.2081(4) 0.0327(14) Uani 0.412(4) 1 d . . P A 2
H29A H 0.5515 0.3066 0.2035 0.039 Uiso 0.412(4) 1 calc R U P A 2
H29B H 0.4807 0.2242 0.1504 0.039 Uiso 0.412(4) 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
Y1 O1 2.1442(14) . ?
Y1 O2 2.1377(14) . ?
Y1 N1 2.4625(16) . ?
Y1 N4 2.4698(17) 3_666 ?
Y1 N5 2.5435(17) 3_666 ?
Y1 N3 2.4873(17) 3_666 ?
Y1 N2 2.4724(18) . ?
S1 C14 1.771(2) . ?
S1 C23 1.789(3) . ?
S2 C26 1.774(2) . ?
S2 C11 1.790(3) . ?
O1 C12 1.321(2) . ?
O2 C4 1.324(2) . ?
N1 N4 1.341(2) . ?
N1 C1 1.362(2) . ?
N4 Y1 2.4698(17) 3_666 ?
N4 C6 1.367(2) . ?
N5 Y1 2.5435(17) 3_666 ?
N5 C3 1.455(4) . ?
N5 C25 1.485(4) . ?
N5 C13 1.527(4) . ?
N5 C27 1.512(6) . ?
N5 C7 1.460(6) . ?
N5 C29 1.431(6) . ?
N3 Y1 2.4874(17) 3_666 ?
N3 C10 1.279(3) . ?
N3 C19 1.472(3) . ?
N2 C16 1.280(3) . ?
N2 C21 1.472(3) . ?
C1 C16 1.469(3) . ?
C1 C18 1.403(3) . ?
C4 C8 1.408(3) . ?
C4 C22 1.398(3) . ?
C6 C10 1.470(3) . ?
C6 C18 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C24 1.382(3) . ?
C10 C5 1.503(3) . ?
C12 C28 1.393(3) . ?
C12 C9 1.402(3) . ?
C14 C20 1.392(3) . ?
C14 C30 1.387(3) . ?
C16 C15 1.501(3) . ?
C18 C17 1.507(3) . ?
C20 H20 0.9500 . ?
C20 C28 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C2 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C26 1.387(3) . ?
C26 C2 1.392(3) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C9 1.381(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 H2 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C25 1.530(5) . ?
C19 C29 1.560(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C3 1.594(5) 3_666 ?
C21 C7 1.589(6) 3_666 ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 C21 1.594(5) 3_666 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 C21 1.589(6) 3_666 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 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 Y1 N1 91.55(6) . . ?
O1 Y1 N4 94.94(6) . 3_666 ?
O1 Y1 N5 86.35(6) . 3_666 ?
O1 Y1 N3 89.24(6) . 3_666 ?
O1 Y1 N2 89.52(6) . . ?
O2 Y1 O1 173.09(6) . . ?
O2 Y1 N1 91.91(6) . . ?
O2 Y1 N4 90.96(6) . 3_666 ?
O2 Y1 N5 86.96(6) . 3_666 ?
O2 Y1 N3 89.85(6) . 3_666 ?
O2 Y1 N2 86.42(6) . . ?
N1 Y1 N4 91.35(5) . 3_666 ?
N1 Y1 N5 134.35(6) . 3_666 ?
N1 Y1 N3 157.47(6) . 3_666 ?
N1 Y1 N2 66.11(6) . . ?
N4 Y1 N5 134.28(6) 3_666 3_666 ?
N4 Y1 N3 66.15(5) 3_666 3_666 ?
N4 Y1 N2 157.17(6) 3_666 . ?
N3 Y1 N5 68.18(6) 3_666 3_666 ?
N2 Y1 N5 68.27(6) . 3_666 ?
N2 Y1 N3 136.42(6) . 3_666 ?
C14 S1 C23 103.65(11) . . ?
C26 S2 C11 103.24(11) . . ?
C12 O1 Y1 157.77(14) . . ?
C4 O2 Y1 157.18(14) . . ?
N4 N1 Y1 134.16(12) . . ?
N4 N1 C1 108.25(15) . . ?
C1 N1 Y1 117.59(12) . . ?
N1 N4 Y1 134.30(12) . 3_666 ?
N1 N4 C6 108.28(16) . . ?
C6 N4 Y1 117.28(13) . 3_666 ?
C3 N5 Y1 107.76(17) . 3_666 ?
C3 N5 C25 108.9(3) . . ?
C3 N5 C13 108.8(3) . . ?
C25 N5 Y1 108.85(18) . 3_666 ?
C25 N5 C13 107.3(3) . . ?
C13 N5 Y1 115.12(18) . 3_666 ?
C27 N5 Y1 110.0(2) . 3_666 ?
C7 N5 Y1 106.4(2) . 3_666 ?
C7 N5 C27 109.5(4) . . ?
C29 N5 Y1 107.4(2) . 3_666 ?
C29 N5 C27 111.2(4) . . ?
C29 N5 C7 112.3(3) . . ?
C10 N3 Y1 120.27(14) . 3_666 ?
C10 N3 C19 121.38(18) . . ?
C19 N3 Y1 117.77(14) . 3_666 ?
C16 N2 Y1 121.27(14) . . ?
C16 N2 C21 120.53(18) . . ?
C21 N2 Y1 118.20(14) . . ?
N1 C1 C16 118.37(17) . . ?
N1 C1 C18 110.04(17) . . ?
C18 C1 C16 131.57(18) . . ?
O2 C4 C8 121.4(2) . . ?
O2 C4 C22 121.50(19) . . ?
C22 C4 C8 117.06(19) . . ?
N4 C6 C10 118.23(18) . . ?
N4 C6 C18 110.00(17) . . ?
C18 C6 C10 131.76(18) . . ?
C4 C8 H8 119.5 . . ?
C24 C8 C4 121.0(2) . . ?
C24 C8 H8 119.5 . . ?
N3 C10 C6 116.91(18) . . ?
N3 C10 C5 124.3(2) . . ?
C6 C10 C5 118.8(2) . . ?
O1 C12 C28 121.84(19) . . ?
O1 C12 C9 121.4(2) . . ?
C28 C12 C9 116.72(19) . . ?
C20 C14 S1 124.36(17) . . ?
C30 C14 S1 117.21(16) . . ?
C30 C14 C20 118.42(19) . . ?
N2 C16 C1 116.66(18) . . ?
N2 C16 C15 123.96(19) . . ?
C1 C16 C15 119.37(18) . . ?
C1 C18 C17 127.8(2) . . ?
C6 C18 C1 103.41(17) . . ?
C6 C18 C17 128.7(2) . . ?
C14 C20 H20 119.9 . . ?
C28 C20 C14 120.2(2) . . ?
C28 C20 H20 119.9 . . ?
C4 C22 H22 119.3 . . ?
C2 C22 C4 121.5(2) . . ?
C2 C22 H22 119.3 . . ?
C8 C24 H24 119.2 . . ?
C8 C24 C26 121.57(19) . . ?
C26 C24 H24 119.2 . . ?
C24 C26 S2 118.03(16) . . ?
C24 C26 C2 117.91(19) . . ?
C2 C26 S2 124.04(17) . . ?
C12 C28 H28 119.0 . . ?
C20 C28 C12 122.10(19) . . ?
C20 C28 H28 119.0 . . ?
C14 C30 H30 119.5 . . ?
C9 C30 C14 121.01(19) . . ?
C9 C30 H30 119.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C2 C26 121.0(2) . . ?
C22 C2 H2 119.5 . . ?
C26 C2 H2 119.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C9 H9 119.2 . . ?
C30 C9 C12 121.5(2) . . ?
C30 C9 H9 119.2 . . ?
N3 C19 H19A 109.9 . . ?
N3 C19 H19B 109.9 . . ?
N3 C19 H19C 110.3 . . ?
N3 C19 H19D 110.3 . . ?
N3 C19 C25 108.8(2) . . ?
N3 C19 C29 107.1(3) . . ?
H19A C19 H19B 108.3 . . ?
H19C C19 H19D 108.6 . . ?
C25 C19 H19A 109.9 . . ?
C25 C19 H19B 109.9 . . ?
C29 C19 H19C 110.3 . . ?
C29 C19 H19D 110.3 . . ?
C10 C5 H5A 109.5 . . ?
C10 C5 H5B 109.5 . . ?
C10 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C21 H21A 110.1 . . ?
N2 C21 H21B 110.1 . . ?
N2 C21 H21C 110.8 . . ?
N2 C21 H21D 110.8 . . ?
N2 C21 C3 107.8(2) . 3_666 ?
N2 C21 C7 104.7(3) . 3_666 ?
H21A C21 H21B 108.5 . . ?
H21C C21 H21D 108.9 . . ?
C3 C21 H21A 110.1 3_666 . ?
C3 C21 H21B 110.1 3_666 . ?
C7 C21 H21C 110.8 3_666 . ?
C7 C21 H21D 110.8 3_666 . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C3 C21 108.1(3) . 3_666 ?
N5 C3 H3A 110.1 . . ?
N5 C3 H3B 110.1 . . ?
C21 C3 H3A 110.1 3_666 . ?
C21 C3 H3B 110.1 3_666 . ?
H3A C3 H3B 108.4 . . ?
N5 C25 C19 109.8(3) . . ?
N5 C25 H25A 109.7 . . ?
N5 C25 H25B 109.7 . . ?
C19 C25 H25A 109.7 . . ?
C19 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C7 C21 108.1(4) . 3_666 ?
N5 C7 H7A 110.1 . . ?
N5 C7 H7B 110.1 . . ?
C21 C7 H7A 110.1 3_666 . ?
C21 C7 H7B 110.1 3_666 . ?
H7A C7 H7B 108.4 . . ?
N5 C29 C19 111.1(3) . . ?
N5 C29 H29A 109.4 . . ?
N5 C29 H29B 109.4 . . ?
C19 C29 H29A 109.4 . . ?
C19 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?

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
Y1 O1 C12 C28 42.8(5) . . . . ?
Y1 O1 C12 C9 -136.2(3) . . . . ?
Y1 O2 C4 C8 -147.8(3) . . . . ?
Y1 O2 C4 C22 32.8(5) . . . . ?
Y1 N1 N4 Y1 6.5(3) . . . 3_666 ?
Y1 N1 N4 C6 -178.13(13) . . . . ?
Y1 N1 C1 C16 0.3(2) . . . . ?
Y1 N1 C1 C18 178.88(12) . . . . ?
Y1 N4 C6 C10 -4.4(2) 3_666 . . . ?
Y1 N4 C6 C18 175.03(12) 3_666 . . . ?
Y1 N5 C3 C21 58.1(3) 3_666 . . 3_666 ?
Y1 N5 C25 C19 -53.9(3) 3_666 . . . ?
Y1 N5 C7 C21 -60.2(4) 3_666 . . 3_666 ?
Y1 N5 C29 C19 57.2(4) 3_666 . . . ?
Y1 N3 C10 C6 -12.6(2) 3_666 . . . ?
Y1 N3 C10 C5 166.05(18) 3_666 . . . ?
Y1 N3 C19 C25 -28.7(3) 3_666 . . . ?
Y1 N3 C19 C29 25.7(3) 3_666 . . . ?
Y1 N2 C16 C1 0.7(2) . . . . ?
Y1 N2 C16 C15 -179.46(15) . . . . ?
Y1 N2 C21 C3 -25.1(3) . . . 3_666 ?
Y1 N2 C21 C7 32.3(3) . . . 3_666 ?
S1 C14 C20 C28 179.78(16) . . . . ?
S1 C14 C30 C9 -179.57(17) . . . . ?
S2 C26 C2 C22 -178.43(18) . . . . ?
O1 C12 C28 C20 -179.93(19) . . . . ?
O1 C12 C9 C30 -179.85(19) . . . . ?
O2 C4 C8 C24 -179.15(19) . . . . ?
O2 C4 C22 C2 178.8(2) . . . . ?
N1 N4 C6 C10 179.28(16) . . . . ?
N1 N4 C6 C18 -1.3(2) . . . . ?
N1 C1 C16 N2 -0.6(3) . . . . ?
N1 C1 C16 C15 179.50(18) . . . . ?
N1 C1 C18 C6 -0.3(2) . . . . ?
N1 C1 C18 C17 176.2(2) . . . . ?
N4 N1 C1 C16 -179.04(16) . . . . ?
N4 N1 C1 C18 -0.5(2) . . . . ?
N4 C6 C10 N3 11.3(3) . . . . ?
N4 C6 C10 C5 -167.4(2) . . . . ?
N4 C6 C18 C1 1.0(2) . . . . ?
N4 C6 C18 C17 -175.5(2) . . . . ?
N3 C19 C25 N5 55.0(3) . . . . ?
N3 C19 C29 N5 -56.1(4) . . . . ?
C1 N1 N4 Y1 -174.36(13) . . . 3_666 ?
C1 N1 N4 C6 1.0(2) . . . . ?
C4 C8 C24 C26 0.2(3) . . . . ?
C4 C22 C2 C26 0.6(4) . . . . ?
C8 C4 C22 C2 -0.7(3) . . . . ?
C8 C24 C26 S2 178.17(17) . . . . ?
C8 C24 C26 C2 -0.2(3) . . . . ?
C10 N3 C19 C25 142.6(3) . . . . ?
C10 N3 C19 C29 -163.0(3) . . . . ?
C10 C6 C18 C1 -179.7(2) . . . . ?
C10 C6 C18 C17 3.8(4) . . . . ?
C14 C20 C28 C12 0.4(3) . . . . ?
C14 C30 C9 C12 -0.9(3) . . . . ?
C16 N2 C21 C3 154.5(2) . . . 3_666 ?
C16 N2 C21 C7 -148.1(3) . . . 3_666 ?
C16 C1 C18 C6 178.0(2) . . . . ?
C16 C1 C18 C17 -5.4(4) . . . . ?
C18 C1 C16 N2 -178.9(2) . . . . ?
C18 C1 C16 C15 1.3(3) . . . . ?
C18 C6 C10 N3 -168.0(2) . . . . ?
C18 C6 C10 C5 13.3(3) . . . . ?
C20 C14 C30 C9 0.4(3) . . . . ?
C22 C4 C8 C24 0.3(3) . . . . ?
C24 C26 C2 C22 -0.1(3) . . . . ?
C28 C12 C9 C30 1.1(3) . . . . ?
C30 C14 C20 C28 -0.1(3) . . . . ?
C9 C12 C28 C20 -0.9(3) . . . . ?
C19 N3 C10 C6 176.34(19) . . . . ?
C19 N3 C10 C5 -5.0(3) . . . . ?
C21 N2 C16 C1 -178.9(2) . . . . ?
C21 N2 C16 C15 0.9(3) . . . . ?
C11 S2 C26 C24 168.97(19) . . . . ?
C11 S2 C26 C2 -12.7(2) . . . . ?
C23 S1 C14 C20 -16.1(2) . . . . ?
C23 S1 C14 C30 163.83(18) . . . . ?
C3 N5 C25 C19 -171.1(3) . . . . ?
C3 N5 C7 C21 41.2(3) . . . 3_666 ?
C3 N5 C29 C19 -116.1(5) . . . . ?
C25 N5 C3 C21 176.0(3) . . . 3_666 ?
C25 N5 C7 C21 122.3(5) . . . 3_666 ?
C25 N5 C29 C19 -43.9(3) . . . . ?
C25 C19 C29 N5 44.7(3) . . . . ?
C13 N5 C3 C21 -67.3(3) . . . 3_666 ?
C13 N5 C25 C19 71.3(3) . . . . ?
C13 N5 C7 C21 -169.7(5) . . . 3_666 ?
C13 N5 C29 C19 166.4(5) . . . . ?
C27 N5 C3 C21 159.9(4) . . . 3_666 ?
C27 N5 C25 C19 -156.4(4) . . . . ?
C27 N5 C7 C21 58.6(4) . . . 3_666 ?
C27 N5 C29 C19 -63.1(5) . . . . ?
C7 N5 C3 C21 -41.1(3) . . . 3_666 ?
C7 N5 C25 C19 123.5(5) . . . . ?
C7 N5 C29 C19 173.9(4) . . . . ?
C29 N5 C3 C21 -128.6(5) . . . 3_666 ?
C29 N5 C25 C19 44.5(3) . . . . ?
C29 N5 C7 C21 -177.5(3) . . . 3_666 ?
C29 C19 C25 N5 -42.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
