# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2153567'
loop_
_audit_author_name
_audit_author_address
'Qian-Cheng Luo'
;XJTU
China
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H31 Dy N5 O2 S2, C24 H20 B, C4 H8 O'
_chemical_formula_sum            'C57 H59 B Dy N5 O3 S2'
_chemical_formula_weight         1099.52
_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'
B B 0.0013 0.0007 '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      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                   13.7632(15)
_cell_length_b                   14.1873(15)
_cell_length_c                   16.1154(17)
_cell_angle_alpha                108.3830(10)
_cell_angle_beta                 99.0650(10)
_cell_angle_gamma                112.6230(10)
_cell_volume                     2613.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.492
_cell_measurement_theta_min      2.353
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0760 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.8668.
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    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            25133
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.691
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_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                8058
_reflns_number_total             9174
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.677
_refine_diff_density_min         -3.141
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9174
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.134
_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)+(0.0559P)²+7.1211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1071
_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
2. Rigid bond restraints
 C5, O2, Dy1, O2, C5, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
3. Uiso/Uaniso restraints and constraints
C5 \\sim C8 \\sim C5 \\sim O2 \\sim C5 \\sim C6 \\sim C5 \\sim C7 \\sim Dy1
\\sim O2: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C57(H57a,H57b), C54(H54a,H54b), C56(H56a,H56b), C55(H55a,H55b)
4.b Aromatic/amide H refined with riding coordinates:
 C47(H47), C23(H23), C13(H13), C49(H49), C19(H19), C46(H46), C35(H35),
 C43(H43), C37(H37), C53(H53), C21(H21), C22(H22), C26(H26), C45(H45), C44(H44),
  C29(H29), C18(H18), C41(H41), C9(H9), C10(H10), C16(H16), C20(H20), C31(H31),
 C17(H17), C34(H34), C50(H50), C38(H38), C39(H39), C40(H40), C52(H52), C33(H33),
  C32(H32), C51(H51)
4.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C3(H3a,H3b,H3c), C2(H2a,H2b,H2c), C7(H7a,H7b,H7c), C6(H6a,
 H6b,H6c), C8(H8a,H8b,H8c)
;
_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 0.57650(2) 0.42211(2) 0.26521(2) 0.01925(8) Uani 1 1 d . U . . .
S1 S 0.44830(10) 0.67808(10) 0.44317(8) 0.0273(3) Uani 1 1 d . . . . .
S2 S 0.84492(11) 0.63311(11) 0.13920(10) 0.0350(3) Uani 1 1 d . . . . .
O1 O 0.7129(3) 0.4663(3) 0.3806(2) 0.0287(7) Uani 1 1 d . . . . .
O2 O 0.4466(3) 0.3377(3) 0.1416(3) 0.0403(6) Uani 1 1 d . U . . .
N3 N 0.4297(3) 0.3078(3) 0.3325(3) 0.0222(8) Uani 1 1 d . . . . .
N2 N 0.4927(3) 0.5230(3) 0.3575(2) 0.0201(8) Uani 1 1 d . . . . .
N1 N 0.6362(3) 0.6282(3) 0.2864(3) 0.0214(8) Uani 1 1 d . . . . .
N5 N 0.7060(3) 0.4968(3) 0.1858(3) 0.0219(8) Uani 1 1 d . . . . .
N4 N 0.6440(3) 0.2852(3) 0.1684(3) 0.0237(8) Uani 1 1 d . . . . .
C48 C 0.1660(4) 0.8224(4) 0.3290(3) 0.0237(10) Uani 1 1 d . . . . .
C47 C 0.0698(4) 0.6651(4) 0.0790(3) 0.0211(9) Uani 1 1 d . . . . .
H47 H 0.0605 0.5984 0.0859 0.025 Uiso 1 1 calc R . . . .
C14 C 0.4205(4) 0.4800(4) 0.4012(3) 0.0213(9) Uani 1 1 d . . . . .
C30 C 0.3512(4) 0.8753(4) 0.2778(3) 0.0248(10) Uani 1 1 d . . . . .
C42 C 0.1507(4) 0.7696(4) 0.1504(3) 0.0221(9) Uani 1 1 d . . . . .
C28 C 0.7120(4) 0.6763(4) 0.2499(3) 0.0236(10) Uani 1 1 d . . . . .
C27 C 0.7491(4) 0.6006(4) 0.1955(3) 0.0240(10) Uani 1 1 d . . . . .
C11 C 0.5943(4) 0.6894(4) 0.3353(3) 0.0233(10) Uani 1 1 d . . . . .
C23 C 0.7300(4) 0.2453(4) 0.0522(3) 0.0302(11) Uani 1 1 d . . . . .
H23 H 0.7756 0.2714 0.0177 0.036 Uiso 1 1 calc R . . . .
C12 C 0.5152(4) 0.6274(4) 0.3739(3) 0.0237(10) Uani 1 1 d . . . . .
C13 C 0.3893(4) 0.5530(4) 0.4524(3) 0.0274(10) Uani 1 1 d . . . . .
H13 H 0.3416 0.5369 0.4881 0.033 Uiso 1 1 calc R . . . .
C49 C 0.1901(4) 0.8128(4) 0.4136(3) 0.0313(11) Uani 1 1 d . . . . .
H49 H 0.2387 0.7820 0.4238 0.038 Uiso 1 1 calc R . . . .
C19 C 0.3960(4) 0.1999(4) 0.3163(3) 0.0269(10) Uani 1 1 d . . . . .
H19 H 0.4275 0.1612 0.2793 0.032 Uiso 1 1 calc R . . . .
C46 C 0.0034(4) 0.6560(4) -0.0009(3) 0.0263(10) Uani 1 1 d . . . . .
H46 H -0.0499 0.5842 -0.0470 0.032 Uiso 1 1 calc R . . . .
C25 C 0.7471(4) 0.4367(4) 0.1311(3) 0.0223(9) Uani 1 1 d . . . . .
C35 C 0.4162(4) 0.9563(4) 0.3673(3) 0.0290(11) Uani 1 1 d . . . . .
H35 H 0.3838 0.9593 0.4154 0.035 Uiso 1 1 calc R . . . .
C24 C 0.7062(4) 0.3175(4) 0.1158(3) 0.0246(10) Uani 1 1 d . . . . .
C43 C 0.1618(4) 0.8627(4) 0.1329(3) 0.0285(11) Uani 1 1 d . . . . .
H43 H 0.2176 0.9346 0.1769 0.034 Uiso 1 1 calc R . . . .
C37 C 0.1302(4) 0.5818(4) 0.2569(3) 0.0317(11) Uani 1 1 d . . . . .
H37 H 0.0739 0.5993 0.2732 0.038 Uiso 1 1 calc R . . . .
C15 C 0.3851(4) 0.3619(4) 0.3861(3) 0.0222(9) Uani 1 1 d . . . . .
C53 C 0.0941(4) 0.8702(4) 0.3203(3) 0.0295(11) Uani 1 1 d . . . . .
H53 H 0.0746 0.8786 0.2648 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6230(5) 0.0999(5) 0.0929(4) 0.0389(13) Uani 1 1 d . . . . .
H21 H 0.5925 0.0243 0.0861 0.047 Uiso 1 1 calc R . . . .
C22 C 0.6866(5) 0.1348(5) 0.0398(4) 0.0395(13) Uani 1 1 d . . . . .
H22 H 0.7002 0.0832 -0.0047 0.047 Uiso 1 1 calc R . . . .
C26 C 0.8233(4) 0.4971(4) 0.0990(4) 0.0305(11) Uani 1 1 d . . . . .
H26 H 0.8592 0.4679 0.0600 0.037 Uiso 1 1 calc R . . . .
C45 C 0.0153(4) 0.7519(4) -0.0128(3) 0.0292(11) Uani 1 1 d . . . . .
H45 H -0.0308 0.7467 -0.0663 0.035 Uiso 1 1 calc R . . . .
C44 C 0.0954(4) 0.8558(4) 0.0543(3) 0.0297(11) Uani 1 1 d . . . . .
H44 H 0.1049 0.9222 0.0466 0.036 Uiso 1 1 calc R . . . .
C36 C 0.2150(4) 0.6602(4) 0.2399(3) 0.0246(10) Uani 1 1 d . . . . .
C29 C 0.7496(4) 0.7882(4) 0.2622(4) 0.0306(11) Uani 1 1 d . . . . .
H29 H 0.8043 0.8210 0.2366 0.037 Uiso 1 1 calc R . . . .
C18 C 0.3189(4) 0.1413(4) 0.3496(3) 0.0296(11) Uani 1 1 d . . . . .
H18 H 0.2968 0.0641 0.3347 0.036 Uiso 1 1 calc R . . . .
C41 C 0.2920(4) 0.6255(4) 0.2122(3) 0.0314(11) Uani 1 1 d . . . . .
H41 H 0.3501 0.6735 0.1976 0.038 Uiso 1 1 calc R . . . .
C1 C 0.8133(4) 0.4751(4) 0.4170(4) 0.0338(12) Uani 1 1 d . . . . .
C4 C 0.8777(4) 0.5748(5) 0.5127(4) 0.0398(13) Uani 1 1 d . . . . .
H4A H 0.8861 0.6442 0.5073 0.060 Uiso 1 1 calc GR . . . .
H4B H 0.9513 0.5811 0.5356 0.060 Uiso 1 1 calc GR . . . .
H4C H 0.8367 0.5623 0.5559 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.7054(5) 0.8496(4) 0.3123(4) 0.0355(12) Uani 1 1 d . . . . .
H9 H 0.7293 0.9255 0.3214 0.043 Uiso 1 1 calc R . . . .
C10 C 0.6259(4) 0.8003(4) 0.3496(4) 0.0322(11) Uani 1 1 d . . . . .
H10 H 0.5940 0.8412 0.3837 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3085(4) 0.3098(4) 0.4249(3) 0.0286(11) Uani 1 1 d . . . . .
H16 H 0.2803 0.3505 0.4641 0.034 Uiso 1 1 calc R . . . .
C20 C 0.6049(4) 0.1783(4) 0.1564(4) 0.0318(11) Uani 1 1 d . . . . .
H20 H 0.5622 0.1545 0.1935 0.038 Uiso 1 1 calc R . . . .
B1 B 0.2209(4) 0.7819(4) 0.2495(3) 0.0223(11) Uani 1 1 d . . . . .
C31 C 0.4072(4) 0.8768(5) 0.2126(4) 0.0344(12) Uani 1 1 d . . . . .
H31 H 0.3669 0.8245 0.1504 0.041 Uiso 1 1 calc R . . . .
C17 C 0.2742(4) 0.1969(4) 0.4051(4) 0.0319(11) Uani 1 1 d . . . . .
H17 H 0.2210 0.1588 0.4295 0.038 Uiso 1 1 calc R . . . .
C34 C 0.5270(4) 1.0331(4) 0.3885(4) 0.0368(12) Uani 1 1 d . . . . .
H34 H 0.5674 1.0878 0.4500 0.044 Uiso 1 1 calc R . . . .
C50 C 0.1461(5) 0.8464(5) 0.4824(4) 0.0394(13) Uani 1 1 d . . . . .
H50 H 0.1642 0.8376 0.5379 0.047 Uiso 1 1 calc R . . . .
C38 C 0.1243(5) 0.4800(5) 0.2513(4) 0.0402(13) Uani 1 1 d . . . . .
H38 H 0.0658 0.4305 0.2646 0.048 Uiso 1 1 calc R . . . .
C39 C 0.2033(5) 0.4511(5) 0.2265(4) 0.0427(14) Uani 1 1 d . . . . .
H39 H 0.2008 0.3823 0.2238 0.051 Uiso 1 1 calc R . . . .
C40 C 0.2858(5) 0.5226(5) 0.2055(4) 0.0412(14) Uani 1 1 d . . . . .
H40 H 0.3392 0.5019 0.1863 0.049 Uiso 1 1 calc R . . . .
C52 C 0.0504(5) 0.9054(5) 0.3890(4) 0.0401(13) Uani 1 1 d . . . . .
H52 H 0.0032 0.9381 0.3802 0.048 Uiso 1 1 calc R . . . .
C33 C 0.5785(4) 1.0308(4) 0.3221(4) 0.0385(13) Uani 1 1 d . . . . .
H33 H 0.6538 1.0833 0.3368 0.046 Uiso 1 1 calc R . . . .
C3 C 0.8876(4) 0.4965(6) 0.3562(4) 0.0440(14) Uani 1 1 d . . . . .
H3A H 0.8554 0.4309 0.2971 0.066 Uiso 1 1 calc GR . . . .
H3B H 0.9619 0.5103 0.3875 0.066 Uiso 1 1 calc GR . . . .
H3C H 0.8929 0.5622 0.3452 0.066 Uiso 1 1 calc GR . . . .
C32 C 0.5179(5) 0.9502(5) 0.2334(4) 0.0418(14) Uani 1 1 d . . . . .
H32 H 0.5523 0.9451 0.1866 0.050 Uiso 1 1 calc R . . . .
C51 C 0.0757(5) 0.8931(5) 0.4704(4) 0.0436(14) Uani 1 1 d . . . . .
H51 H 0.0453 0.9161 0.5172 0.052 Uiso 1 1 calc R . . . .
C2 C 0.7983(5) 0.3657(5) 0.4262(5) 0.0451(14) Uani 1 1 d . . . . .
H2A H 0.7472 0.3481 0.4616 0.068 Uiso 1 1 calc GR . . . .
H2B H 0.8703 0.3752 0.4583 0.068 Uiso 1 1 calc GR . . . .
H2C H 0.7676 0.3043 0.3647 0.068 Uiso 1 1 calc GR . . . .
O3 O 0.8933(6) 1.0156(5) 0.2460(6) 0.114(3) Uani 1 1 d . . . . .
C5 C 0.3754(5) 0.2733(5) 0.0512(4) 0.0462(5) Uani 1 1 d . U . . .
C57 C 0.8780(10) 1.1071(9) 0.2598(8) 0.105(4) Uani 1 1 d . . . . .
H57A H 0.8928 1.1494 0.3262 0.126 Uiso 1 1 calc R . . . .
H57B H 0.8009 1.0852 0.2257 0.126 Uiso 1 1 calc R . . . .
C54 C 0.9762(9) 1.0202(9) 0.2081(8) 0.099(3) Uani 1 1 d . . . . .
H54A H 0.9503 0.9489 0.1541 0.119 Uiso 1 1 calc R . . . .
H54B H 1.0412 1.0313 0.2539 0.119 Uiso 1 1 calc R . . . .
C56 C 0.9586(12) 1.1764(8) 0.2244(8) 0.121(5) Uani 1 1 d . . . . .
H56A H 0.9200 1.1952 0.1798 0.145 Uiso 1 1 calc R . . . .
H56B H 1.0166 1.2470 0.2758 0.145 Uiso 1 1 calc R . . . .
C7 C 0.4024(5) 0.1908(5) -0.0036(4) 0.0500(7) Uani 1 1 d . U . . .
H7A H 0.4774 0.2282 -0.0066 0.075 Uiso 1 1 calc GR . . . .
H7B H 0.3489 0.1498 -0.0660 0.075 Uiso 1 1 calc GR . . . .
H7C H 0.3992 0.1382 0.0247 0.075 Uiso 1 1 calc GR . . . .
C6 C 0.2679(5) 0.2587(6) 0.0361(4) 0.0509(7) Uani 1 1 d . U . . .
H6A H 0.2300 0.2127 0.0665 0.076 Uiso 1 1 calc GR . . . .
H6B H 0.2282 0.2213 -0.0303 0.076 Uiso 1 1 calc GR . . . .
H6C H 0.2694 0.3320 0.0615 0.076 Uiso 1 1 calc GR . . . .
C55 C 1.0068(11) 1.1102(12) 0.1807(11) 0.135(5) Uani 1 1 d . . . . .
H55A H 0.9777 1.0819 0.1127 0.162 Uiso 1 1 calc R . . . .
H55B H 1.0886 1.1547 0.2009 0.162 Uiso 1 1 calc R . . . .
C8 C 0.4171(6) 0.3675(6) 0.0048(4) 0.0547(8) Uani 1 1 d . U . . .
H8A H 0.4166 0.4365 0.0427 0.082 Uiso 1 1 calc GR . . . .
H8B H 0.3665 0.3364 -0.0579 0.082 Uiso 1 1 calc GR . . . .
H8C H 0.4925 0.3843 0.0026 0.082 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.153(3) . ?
Dy1 O2 2.080(4) . ?
Dy1 N3 2.676(4) . ?
Dy1 N2 2.462(4) . ?
Dy1 N1 2.602(4) . ?
Dy1 N5 2.462(4) . ?
Dy1 N4 2.646(4) . ?
S1 C12 1.714(5) . ?
S1 C13 1.710(5) . ?
S2 C27 1.717(5) . ?
S2 C26 1.715(5) . ?
O1 C1 1.355(6) . ?
O2 C5 1.393(7) . ?
N3 C19 1.338(6) . ?
N3 C15 1.351(6) . ?
N2 C14 1.372(6) . ?
N2 C12 1.316(6) . ?
N1 C28 1.343(6) . ?
N1 C11 1.344(6) . ?
N5 C27 1.304(6) . ?
N5 C25 1.370(6) . ?
N4 C24 1.354(6) . ?
N4 C20 1.336(6) . ?
C48 C49 1.412(7) . ?
C48 C53 1.411(7) . ?
C48 B1 1.648(7) . ?
C47 C42 1.418(6) . ?
C47 C46 1.394(6) . ?
C14 C13 1.361(7) . ?
C14 C15 1.477(6) . ?
C30 C35 1.400(7) . ?
C30 B1 1.647(7) . ?
C30 C31 1.399(7) . ?
C42 C43 1.394(7) . ?
C42 B1 1.649(7) . ?
C28 C27 1.467(7) . ?
C28 C29 1.401(7) . ?
C11 C12 1.472(6) . ?
C11 C10 1.390(7) . ?
C23 C24 1.381(7) . ?
C23 C22 1.378(7) . ?
C49 C50 1.388(7) . ?
C19 C18 1.374(7) . ?
C46 C45 1.386(7) . ?
C25 C24 1.482(6) . ?
C25 C26 1.364(7) . ?
C35 C34 1.397(7) . ?
C43 C44 1.392(7) . ?
C37 C36 1.403(7) . ?
C37 C38 1.387(7) . ?
C15 C16 1.396(7) . ?
C53 C52 1.389(7) . ?
C21 C22 1.384(7) . ?
C21 C20 1.385(7) . ?
C45 C44 1.388(7) . ?
C36 C41 1.405(7) . ?
C36 B1 1.654(7) . ?
C29 C9 1.378(7) . ?
C18 C17 1.380(7) . ?
C41 C40 1.397(8) . ?
C1 C4 1.547(8) . ?
C1 C3 1.537(7) . ?
C1 C2 1.543(8) . ?
C9 C10 1.389(7) . ?
C16 C17 1.392(7) . ?
C31 C32 1.385(8) . ?
C34 C33 1.372(8) . ?
C50 C51 1.390(8) . ?
C38 C39 1.373(9) . ?
C39 C40 1.373(9) . ?
C52 C51 1.386(8) . ?
C33 C32 1.381(8) . ?
O3 C57 1.350(10) . ?
O3 C54 1.366(11) . ?
C5 C7 1.439(9) . ?
C5 C6 1.382(8) . ?
C5 C8 1.688(9) . ?
C57 C56 1.495(12) . ?
C54 C55 1.416(12) . ?
C56 C55 1.424(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
O1 Dy1 N3 91.26(12) . . ?
O1 Dy1 N2 95.37(12) . . ?
O1 Dy1 N1 94.35(12) . . ?
O1 Dy1 N5 90.82(12) . . ?
O1 Dy1 N4 85.57(12) . . ?
O2 Dy1 O1 164.13(14) . . ?
O2 Dy1 N3 85.76(14) . . ?
O2 Dy1 N2 97.20(13) . . ?
O2 Dy1 N1 100.01(14) . . ?
O2 Dy1 N5 89.73(14) . . ?
O2 Dy1 N4 80.50(13) . . ?
N2 Dy1 N3 63.35(12) . . ?
N2 Dy1 N1 62.72(12) . . ?
N2 Dy1 N4 170.87(12) . . ?
N1 Dy1 N3 126.06(11) . . ?
N1 Dy1 N4 126.33(11) . . ?
N5 Dy1 N3 170.57(12) . . ?
N5 Dy1 N2 125.56(12) . . ?
N5 Dy1 N1 62.90(12) . . ?
N5 Dy1 N4 63.44(12) . . ?
N4 Dy1 N3 107.57(11) . . ?
C13 S1 C12 89.8(2) . . ?
C26 S2 C27 89.4(2) . . ?
C1 O1 Dy1 151.9(3) . . ?
C5 O2 Dy1 167.4(4) . . ?
C19 N3 Dy1 124.8(3) . . ?
C19 N3 C15 117.0(4) . . ?
C15 N3 Dy1 118.2(3) . . ?
C14 N2 Dy1 124.8(3) . . ?
C12 N2 Dy1 123.8(3) . . ?
C12 N2 C14 111.4(4) . . ?
C28 N1 Dy1 120.1(3) . . ?
C28 N1 C11 118.5(4) . . ?
C11 N1 Dy1 121.4(3) . . ?
C27 N5 Dy1 123.8(3) . . ?
C27 N5 C25 111.8(4) . . ?
C25 N5 Dy1 124.3(3) . . ?
C24 N4 Dy1 119.2(3) . . ?
C20 N4 Dy1 122.9(3) . . ?
C20 N4 C24 117.0(4) . . ?
C49 C48 B1 121.2(4) . . ?
C53 C48 C49 114.6(4) . . ?
C53 C48 B1 124.2(4) . . ?
C46 C47 C42 123.0(4) . . ?
N2 C14 C15 117.1(4) . . ?
C13 C14 N2 114.5(4) . . ?
C13 C14 C15 128.4(4) . . ?
C35 C30 B1 124.2(4) . . ?
C31 C30 C35 114.3(4) . . ?
C31 C30 B1 121.4(4) . . ?
C47 C42 B1 123.3(4) . . ?
C43 C42 C47 114.6(4) . . ?
C43 C42 B1 122.0(4) . . ?
N1 C28 C27 113.7(4) . . ?
N1 C28 C29 122.1(4) . . ?
C29 C28 C27 124.1(4) . . ?
N5 C27 S2 114.2(4) . . ?
N5 C27 C28 119.2(4) . . ?
C28 C27 S2 126.6(3) . . ?
N1 C11 C12 112.7(4) . . ?
N1 C11 C10 122.9(4) . . ?
C10 C11 C12 124.5(4) . . ?
C22 C23 C24 119.0(5) . . ?
N2 C12 S1 114.0(3) . . ?
N2 C12 C11 119.4(4) . . ?
C11 C12 S1 126.6(3) . . ?
C14 C13 S1 110.4(4) . . ?
C50 C49 C48 123.0(5) . . ?
N3 C19 C18 124.4(4) . . ?
C45 C46 C47 119.7(4) . . ?
N5 C25 C24 117.3(4) . . ?
C26 C25 N5 114.2(4) . . ?
C26 C25 C24 128.5(4) . . ?
C34 C35 C30 122.3(5) . . ?
N4 C24 C23 122.9(4) . . ?
N4 C24 C25 115.0(4) . . ?
C23 C24 C25 122.1(4) . . ?
C44 C43 C42 123.4(5) . . ?
C38 C37 C36 123.4(5) . . ?
N3 C15 C14 116.5(4) . . ?
N3 C15 C16 122.4(4) . . ?
C16 C15 C14 121.1(4) . . ?
C52 C53 C48 123.1(5) . . ?
C22 C21 C20 118.2(5) . . ?
C23 C22 C21 119.2(5) . . ?
C25 C26 S2 110.3(4) . . ?
C46 C45 C44 119.3(5) . . ?
C45 C44 C43 119.9(5) . . ?
C37 C36 C41 114.6(4) . . ?
C37 C36 B1 122.1(4) . . ?
C41 C36 B1 123.3(4) . . ?
C9 C29 C28 118.5(5) . . ?
C19 C18 C17 118.5(5) . . ?
C40 C41 C36 122.2(5) . . ?
O1 C1 C4 111.6(4) . . ?
O1 C1 C3 111.6(4) . . ?
O1 C1 C2 109.8(4) . . ?
C3 C1 C4 106.1(4) . . ?
C3 C1 C2 108.3(5) . . ?
C2 C1 C4 109.3(5) . . ?
C29 C9 C10 119.9(5) . . ?
C9 C10 C11 118.0(5) . . ?
C17 C16 C15 118.7(5) . . ?
N4 C20 C21 123.8(5) . . ?
C48 B1 C42 109.1(4) . . ?
C48 B1 C36 109.1(4) . . ?
C30 B1 C48 110.4(4) . . ?
C30 B1 C42 108.6(4) . . ?
C30 B1 C36 109.5(4) . . ?
C42 B1 C36 110.2(4) . . ?
C32 C31 C30 123.8(5) . . ?
C18 C17 C16 118.9(5) . . ?
C33 C34 C35 121.2(5) . . ?
C49 C50 C51 120.1(5) . . ?
C39 C38 C37 119.9(5) . . ?
C40 C39 C38 119.3(5) . . ?
C39 C40 C41 120.6(5) . . ?
C51 C52 C53 120.1(5) . . ?
C34 C33 C32 118.3(5) . . ?
C33 C32 C31 120.1(5) . . ?
C52 C51 C50 119.1(5) . . ?
C57 O3 C54 111.2(6) . . ?
O2 C5 C7 114.7(5) . . ?
O2 C5 C8 100.4(5) . . ?
C7 C5 C8 99.6(5) . . ?
C6 C5 O2 116.2(5) . . ?
C6 C5 C7 122.5(6) . . ?
C6 C5 C8 95.8(5) . . ?
O3 C57 C56 105.8(8) . . ?
O3 C54 C55 109.3(8) . . ?
C55 C56 C57 106.2(8) . . ?
C54 C55 C56 105.4(9) . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2153568'
loop_
_audit_author_name
_audit_author_address
'Qian-Cheng Luo'
;XJTU
China
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H31 Dy N5 O2 S2, C4 H8 O, C24 H20 B'
_chemical_formula_sum            'C65 H59 B Dy N5 O3 S2'
_chemical_formula_weight         1195.60
_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'
B B 0.0013 0.0007 '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      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                   10.4761(13)
_cell_length_b                   16.413(2)
_cell_length_c                   17.823(2)
_cell_angle_alpha                71.160(2)
_cell_angle_beta                 84.308(2)
_cell_angle_gamma                72.163(2)
_cell_volume                     2760.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.468
_cell_measurement_theta_min      2.372
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0722 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.7836.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29593
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.568
_diffrn_reflns_theta_min         2.042
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_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                9777
_reflns_number_total             11358
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.540
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         11358
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.042
_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)+(0.0385P)²+1.0112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0760
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C63) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 C9(H9), C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C65(H65a,H65b), C62(H62a,H62b), C64(H64a,H64b), C63(H63a,H63b)
3.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C18(H18), C49(H49), C51(H51), C17(H17), C27(H27), C34(H34), C8(H8),
 C31(H31), C21(H21), C54(H54), C39(H39), C12(H12), C30(H30), C61(H61), C55(H55),
  C43(H43), C4(H4), C29(H29), C52(H52), C28(H28), C48(H48), C16(H16), C14(H14),
 C24(H24), C13(H13), C15(H15), C46(H46), C45(H45), C7(H7), C47(H47), C5(H5),
 C26(H26), C53(H53), C42(H42), C6(H6), C57(H57), C40(H40), C59(H59), C41(H41),
 C25(H25), C58(H58), C56(H56)
3.d Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C2(H2a,H2b,H2c)
;
_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 0.68392(2) 0.34421(2) 0.70205(2) 0.02074(5) Uani 1 1 d . . . . .
S2 S 0.35008(8) 0.36855(6) 0.51237(5) 0.02986(17) Uani 1 1 d . . . . .
S1 S 0.58157(9) 0.63552(5) 0.74951(5) 0.03419(19) Uani 1 1 d . . . . .
O1 O 0.8241(2) 0.39918(15) 0.62365(12) 0.0287(5) Uani 1 1 d . . . . .
O2 O 0.5878(2) 0.27615(14) 0.79869(12) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.4848(2) 0.48362(15) 0.64163(14) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.6490(2) 0.47303(16) 0.74998(14) 0.0230(5) Uani 1 1 d . . . . .
N5 N 0.5427(2) 0.33279(16) 0.60509(14) 0.0225(5) Uani 1 1 d . . . . .
N4 N 0.7618(3) 0.19444(17) 0.66132(15) 0.0263(6) Uani 1 1 d . . . . .
N3 N 0.8509(2) 0.32399(17) 0.80871(15) 0.0259(6) Uani 1 1 d . . . . .
C36 C 0.4014(3) 0.4835(2) 0.58850(17) 0.0231(6) Uani 1 1 d . . . . .
C35 C 0.4369(3) 0.3975(2) 0.57175(17) 0.0228(6) Uani 1 1 d . . . . .
O3 O 0.5051(3) 0.1292(2) 0.43189(19) 0.0605(8) Uani 1 1 d . . . . .
C19 C 0.4623(3) 0.55865(19) 0.66211(17) 0.0233(6) Uani 1 1 d . . . . .
C22 C 0.7360(3) 0.4767(2) 0.80067(18) 0.0261(6) Uani 1 1 d . . . . .
C37 C 0.2947(3) 0.5580(2) 0.55411(18) 0.0296(7) Uani 1 1 d . . . . .
H37 H 0.2394 0.5567 0.5156 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5381(3) 0.2360(2) 0.87300(19) 0.0317(7) Uani 1 1 d . . . . .
H9 H 0.4509 0.2788 0.8816 0.038 Uiso 1 1 calc R . . . .
C20 C 0.5616(3) 0.55132(19) 0.71856(18) 0.0247(6) Uani 1 1 d . . . . .
C18 C 0.3547(3) 0.6346(2) 0.63221(19) 0.0301(7) Uani 1 1 d . . . . .
H18 H 0.3390 0.6860 0.6493 0.036 Uiso 1 1 calc R . . . .
C33 C 0.5596(3) 0.2565(2) 0.58501(17) 0.0249(6) Uani 1 1 d . . . . .
C32 C 0.6760(3) 0.1789(2) 0.61921(18) 0.0259(6) Uani 1 1 d . . . . .
C50 C -0.1066(3) 0.7059(2) 0.84957(19) 0.0287(7) Uani 1 1 d . . . . .
C49 C 0.0559(3) 0.8286(2) 0.65036(19) 0.0316(7) Uani 1 1 d . . . . .
H49 H 0.1113 0.8534 0.6701 0.038 Uiso 1 1 calc R . . . .
C44 C 0.0008(3) 0.7654(2) 0.70431(19) 0.0285(7) Uani 1 1 d . . . . .
C51 C -0.0952(3) 0.6326(2) 0.91918(18) 0.0295(7) Uani 1 1 d . . . . .
H51 H -0.0087 0.5926 0.9357 0.035 Uiso 1 1 calc R . . . .
C11 C 0.5117(3) 0.1482(2) 0.87737(18) 0.0298(7) Uani 1 1 d . . . . .
C17 C 0.2711(3) 0.6340(2) 0.5772(2) 0.0339(8) Uani 1 1 d . . . . .
H17 H 0.1979 0.6855 0.5554 0.041 Uiso 1 1 calc R . . . .
C23 C 0.8414(3) 0.3924(2) 0.83732(18) 0.0270(7) Uani 1 1 d . . . . .
C27 C 0.9448(3) 0.2460(2) 0.84008(19) 0.0314(7) Uani 1 1 d . . . . .
H27 H 0.9519 0.1976 0.8202 0.038 Uiso 1 1 calc R . . . .
C34 C 0.4631(3) 0.2640(2) 0.53428(19) 0.0294(7) Uani 1 1 d . . . . .
H34 H 0.4598 0.2176 0.5143 0.035 Uiso 1 1 calc R . . . .
C60 C 0.0474(3) 0.8148(2) 0.82888(19) 0.0305(7) Uani 1 1 d . . . . .
C8 C 1.1581(3) 0.3528(2) 0.6902(2) 0.0359(8) Uani 1 1 d . . . . .
H8 H 1.1490 0.4080 0.6997 0.043 Uiso 1 1 calc R . . . .
C38 C 0.1572(3) 0.6421(2) 0.82578(19) 0.0326(7) Uani 1 1 d . . . . .
C3 C 1.0622(3) 0.3482(2) 0.6440(2) 0.0340(8) Uani 1 1 d . . . . .
C31 C 0.6947(3) 0.0958(2) 0.6088(2) 0.0348(8) Uani 1 1 d . . . . .
H31 H 0.6327 0.0875 0.5786 0.042 Uiso 1 1 calc R . . . .
C21 C 0.7139(3) 0.5602(2) 0.8076(2) 0.0334(7) Uani 1 1 d . . . . .
H21 H 0.7648 0.5747 0.8400 0.040 Uiso 1 1 calc R . . . .
C10 C 0.6331(4) 0.2198(2) 0.9390(2) 0.0405(8) Uani 1 1 d . . . . .
H10A H 0.7182 0.1758 0.9334 0.061 Uiso 1 1 calc GR . . . .
H10B H 0.5928 0.1966 0.9905 0.061 Uiso 1 1 calc GR . . . .
H10C H 0.6495 0.2765 0.9357 0.061 Uiso 1 1 calc GR . . . .
C1 C 0.9412(3) 0.4279(2) 0.6065(2) 0.0353(8) Uani 1 1 d . . . . .
H1 H 0.9541 0.4443 0.5477 0.042 Uiso 1 1 calc R . . . .
C54 C -0.3506(3) 0.7450(2) 0.8725(2) 0.0379(8) Uani 1 1 d . . . . .
H54 H -0.4376 0.7839 0.8557 0.045 Uiso 1 1 calc R . . . .
C39 C 0.2531(4) 0.6277(2) 0.8812(2) 0.0416(9) Uani 1 1 d . . . . .
H39 H 0.2441 0.6725 0.9059 0.050 Uiso 1 1 calc R . . . .
C12 C 0.5950(4) 0.0902(2) 0.8398(2) 0.0373(8) Uani 1 1 d . . . . .
H12 H 0.6687 0.1059 0.8095 0.045 Uiso 1 1 calc R . . . .
C30 C 0.8044(3) 0.0258(2) 0.6429(2) 0.0373(8) Uani 1 1 d . . . . .
H30 H 0.8182 -0.0320 0.6374 0.045 Uiso 1 1 calc R . . . .
C61 C -0.0486(4) 0.8653(2) 0.8695(2) 0.0371(8) Uani 1 1 d . . . . .
H61 H -0.1305 0.8506 0.8838 0.044 Uiso 1 1 calc R . . . .
C55 C -0.2382(3) 0.7599(2) 0.8278(2) 0.0327(7) Uani 1 1 d . . . . .
H55 H -0.2513 0.8090 0.7802 0.039 Uiso 1 1 calc R . . . .
C2 C 0.9286(4) 0.5108(2) 0.6299(2) 0.0420(9) Uani 1 1 d . . . . .
H2A H 0.8456 0.5573 0.6079 0.063 Uiso 1 1 calc GR . . . .
H2B H 1.0055 0.5335 0.6092 0.063 Uiso 1 1 calc GR . . . .
H2C H 0.9267 0.4953 0.6878 0.063 Uiso 1 1 calc GR . . . .
C43 C 0.1745(4) 0.5706(2) 0.7952(2) 0.0409(9) Uani 1 1 d . . . . .
H43 H 0.1102 0.5759 0.7586 0.049 Uiso 1 1 calc R . . . .
C4 C 1.0790(3) 0.2664(3) 0.6318(2) 0.0445(9) Uani 1 1 d . . . . .
H4 H 1.0154 0.2612 0.6005 0.053 Uiso 1 1 calc R . . . .
C29 C 0.8947(3) 0.0402(2) 0.6855(2) 0.0328(7) Uani 1 1 d . . . . .
H29 H 0.9721 -0.0067 0.7090 0.039 Uiso 1 1 calc R . . . .
C52 C -0.2062(4) 0.6164(2) 0.9649(2) 0.0371(8) Uani 1 1 d . . . . .
H52 H -0.1940 0.5666 1.0120 0.044 Uiso 1 1 calc R . . . .
C28 C 0.8687(3) 0.1246(2) 0.69255(19) 0.0305(7) Uani 1 1 d . . . . .
H28 H 0.9308 0.1343 0.7217 0.037 Uiso 1 1 calc R . . . .
C48 C 0.0335(4) 0.8572(2) 0.5686(2) 0.0380(8) Uani 1 1 d . . . . .
H48 H 0.0729 0.9008 0.5345 0.046 Uiso 1 1 calc R . . . .
C16 C 0.4046(3) 0.1240(2) 0.9207(2) 0.0355(8) Uani 1 1 d . . . . .
H16 H 0.3460 0.1631 0.9469 0.043 Uiso 1 1 calc R . . . .
C14 C 0.4662(4) -0.0140(2) 0.8884(2) 0.0418(9) Uani 1 1 d . . . . .
H14 H 0.4503 -0.0691 0.8920 0.050 Uiso 1 1 calc R . . . .
C24 C 0.9265(4) 0.3835(3) 0.8968(2) 0.0505(11) Uani 1 1 d . . . . .
H24 H 0.9189 0.4325 0.9160 0.061 Uiso 1 1 calc R . . . .
C13 C 0.5727(4) 0.0088(2) 0.8457(2) 0.0421(9) Uani 1 1 d . . . . .
H13 H 0.6316 -0.0308 0.8200 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3818(4) 0.0433(2) 0.9263(2) 0.0424(9) Uani 1 1 d . . . . .
H15 H 0.3080 0.0274 0.9562 0.051 Uiso 1 1 calc R . . . .
C46 C -0.0996(4) 0.7594(3) 0.5879(2) 0.0471(10) Uani 1 1 d . . . . .
H46 H -0.1530 0.7342 0.5670 0.056 Uiso 1 1 calc R . . . .
C45 C -0.0776(4) 0.7314(3) 0.6694(2) 0.0400(8) Uani 1 1 d . . . . .
H45 H -0.1172 0.6875 0.7028 0.048 Uiso 1 1 calc R . . . .
C7 C 1.2667(4) 0.2789(3) 0.7225(2) 0.0416(9) Uani 1 1 d . . . . .
H7 H 1.3313 0.2842 0.7531 0.050 Uiso 1 1 calc R . . . .
C47 C -0.0445(4) 0.8230(3) 0.5374(2) 0.0426(9) Uani 1 1 d . . . . .
H47 H -0.0604 0.8428 0.4819 0.051 Uiso 1 1 calc R . . . .
C5 C 1.1865(4) 0.1918(3) 0.6642(3) 0.0526(11) Uani 1 1 d . . . . .
H5 H 1.1957 0.1365 0.6549 0.063 Uiso 1 1 calc R . . . .
C26 C 1.0313(4) 0.2317(2) 0.8991(2) 0.0442(9) Uani 1 1 d . . . . .
H26 H 1.0957 0.1749 0.9200 0.053 Uiso 1 1 calc R . . . .
B1 B 0.0256(4) 0.7320(2) 0.8017(2) 0.0280(8) Uani 1 1 d . . . . .
C53 C -0.3343(4) 0.6726(2) 0.9421(2) 0.0387(8) Uani 1 1 d . . . . .
H53 H -0.4098 0.6619 0.9734 0.046 Uiso 1 1 calc R . . . .
C42 C 0.2812(4) 0.4924(3) 0.8162(2) 0.0507(11) Uani 1 1 d . . . . .
H42 H 0.2884 0.4457 0.7941 0.061 Uiso 1 1 calc R . . . .
C6 C 1.2805(4) 0.1980(3) 0.7102(2) 0.0462(9) Uani 1 1 d . . . . .
H6 H 1.3536 0.1469 0.7330 0.055 Uiso 1 1 calc R . . . .
C57 C 0.0893(5) 0.9582(3) 0.8711(2) 0.0535(11) Uani 1 1 d . . . . .
H57 H 0.1038 1.0057 0.8853 0.064 Uiso 1 1 calc R . . . .
C40 C 0.3630(4) 0.5494(3) 0.9021(3) 0.0518(11) Uani 1 1 d . . . . .
H40 H 0.4277 0.5426 0.9391 0.062 Uiso 1 1 calc R . . . .
C59 C 0.1668(4) 0.8398(2) 0.8112(2) 0.0390(8) Uani 1 1 d . . . . .
H59 H 0.2366 0.8072 0.7845 0.047 Uiso 1 1 calc R . . . .
C41 C 0.3755(4) 0.4828(3) 0.8683(3) 0.0534(11) Uani 1 1 d . . . . .
H41 H 0.4500 0.4302 0.8814 0.064 Uiso 1 1 calc R . . . .
C25 C 1.0217(5) 0.3022(3) 0.9269(3) 0.0618(13) Uani 1 1 d . . . . .
H25 H 1.0811 0.2948 0.9672 0.074 Uiso 1 1 calc R . . . .
C58 C 0.1868(4) 0.9103(3) 0.8314(2) 0.0502(10) Uani 1 1 d . . . . .
H58 H 0.2685 0.9254 0.8176 0.060 Uiso 1 1 calc R . . . .
C56 C -0.0303(5) 0.9369(3) 0.8903(2) 0.0484(10) Uani 1 1 d . . . . .
H56 H -0.0990 0.9700 0.9171 0.058 Uiso 1 1 calc R . . . .
C65 C 0.6309(5) 0.1256(4) 0.3973(3) 0.0719(14) Uani 1 1 d . . . . .
H65A H 0.6914 0.1324 0.4327 0.086 Uiso 1 1 calc R . . . .
H65B H 0.6236 0.1742 0.3462 0.086 Uiso 1 1 calc R . . . .
C62 C 0.4418(5) 0.0918(4) 0.3916(3) 0.0718(14) Uani 1 1 d . . . . .
H62A H 0.3927 0.1381 0.3445 0.086 Uiso 1 1 calc R . . . .
H62B H 0.3787 0.0623 0.4266 0.086 Uiso 1 1 calc R . . . .
C64 C 0.6817(5) 0.0377(3) 0.3850(4) 0.0840(18) Uani 1 1 d . . . . .
H64A H 0.7466 0.0391 0.3405 0.101 Uiso 1 1 calc R . . . .
H64B H 0.7260 -0.0088 0.4334 0.101 Uiso 1 1 calc R . . . .
C63 C 0.5640(7) 0.0205(5) 0.3667(4) 0.107(2) Uani 1 1 d . U . . .
H63A H 0.5630 -0.0415 0.3969 0.129 Uiso 1 1 calc R . . . .
H63B H 0.5603 0.0286 0.3093 0.129 Uiso 1 1 calc R . . . .


_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 2.125(2) . ?
Dy1 O2 2.081(2) . ?
Dy1 N1 2.584(2) . ?
Dy1 N2 2.442(2) . ?
Dy1 N5 2.469(2) . ?
Dy1 N4 2.654(2) . ?
Dy1 N3 2.585(2) . ?
S2 C35 1.719(3) . ?
S2 C34 1.707(3) . ?
S1 C20 1.718(3) . ?
S1 C21 1.711(3) . ?
O1 C1 1.416(4) . ?
O2 C9 1.403(4) . ?
N1 C36 1.351(4) . ?
N1 C19 1.342(4) . ?
N2 C22 1.372(4) . ?
N2 C20 1.311(4) . ?
N5 C35 1.309(4) . ?
N5 C33 1.366(4) . ?
N4 C32 1.355(4) . ?
N4 C28 1.342(4) . ?
N3 C23 1.349(4) . ?
N3 C27 1.339(4) . ?
C36 C35 1.465(4) . ?
C36 C37 1.391(4) . ?
O3 C65 1.391(5) . ?
O3 C62 1.401(5) . ?
C19 C20 1.470(4) . ?
C19 C18 1.392(4) . ?
C22 C23 1.478(4) . ?
C22 C21 1.363(4) . ?
C37 C17 1.381(5) . ?
C9 C11 1.526(4) . ?
C9 C10 1.521(5) . ?
C18 C17 1.382(5) . ?
C33 C32 1.476(4) . ?
C33 C34 1.374(4) . ?
C32 C31 1.387(4) . ?
C50 C51 1.407(4) . ?
C50 C55 1.403(5) . ?
C50 B1 1.650(5) . ?
C49 C44 1.395(4) . ?
C49 C48 1.399(5) . ?
C44 C45 1.407(5) . ?
C44 B1 1.664(5) . ?
C51 C52 1.396(5) . ?
C11 C12 1.380(5) . ?
C11 C16 1.385(5) . ?
C23 C24 1.395(5) . ?
C27 C26 1.372(4) . ?
C60 C61 1.398(5) . ?
C60 B1 1.666(5) . ?
C60 C59 1.408(5) . ?
C8 C3 1.394(5) . ?
C8 C7 1.390(5) . ?
C38 C39 1.393(5) . ?
C38 C43 1.403(5) . ?
C38 B1 1.651(5) . ?
C3 C1 1.533(5) . ?
C3 C4 1.384(5) . ?
C31 C30 1.375(5) . ?
C1 C2 1.513(5) . ?
C54 C55 1.395(5) . ?
C54 C53 1.394(5) . ?
C39 C40 1.408(5) . ?
C12 C13 1.394(5) . ?
C30 C29 1.387(5) . ?
C61 C56 1.411(5) . ?
C43 C42 1.389(5) . ?
C4 C5 1.389(5) . ?
C29 C28 1.372(4) . ?
C52 C53 1.387(5) . ?
C48 C47 1.366(5) . ?
C16 C15 1.388(5) . ?
C14 C13 1.367(5) . ?
C14 C15 1.379(5) . ?
C24 C25 1.376(5) . ?
C46 C45 1.396(5) . ?
C46 C47 1.376(5) . ?
C7 C6 1.378(5) . ?
C5 C6 1.389(6) . ?
C26 C25 1.372(5) . ?
C42 C41 1.363(6) . ?
C57 C58 1.374(6) . ?
C57 C56 1.383(6) . ?
C40 C41 1.376(6) . ?
C59 C58 1.396(5) . ?
C65 C64 1.458(7) . ?
C62 C63 1.584(8) . ?
C64 C63 1.435(8) . ?

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 92.67(8) . . ?
O1 Dy1 N2 84.51(8) . . ?
O1 Dy1 N5 99.72(8) . . ?
O1 Dy1 N4 92.09(8) . . ?
O1 Dy1 N3 82.82(8) . . ?
O2 Dy1 O1 165.37(8) . . ?
O2 Dy1 N1 99.52(8) . . ?
O2 Dy1 N2 93.72(8) . . ?
O2 Dy1 N5 93.06(8) . . ?
O2 Dy1 N4 87.31(8) . . ?
O2 Dy1 N3 83.33(8) . . ?
N1 Dy1 N4 125.90(7) . . ?
N1 Dy1 N3 127.63(8) . . ?
N2 Dy1 N1 63.34(8) . . ?
N2 Dy1 N5 126.22(8) . . ?
N2 Dy1 N4 170.42(8) . . ?
N2 Dy1 N3 64.29(8) . . ?
N5 Dy1 N1 62.92(8) . . ?
N5 Dy1 N4 63.17(8) . . ?
N5 Dy1 N3 169.24(8) . . ?
N3 Dy1 N4 106.43(8) . . ?
C34 S2 C35 89.98(15) . . ?
C21 S1 C20 89.99(15) . . ?
C1 O1 Dy1 153.3(2) . . ?
C9 O2 Dy1 168.05(19) . . ?
C36 N1 Dy1 121.36(18) . . ?
C19 N1 Dy1 120.41(18) . . ?
C19 N1 C36 118.2(2) . . ?
C22 N2 Dy1 123.03(19) . . ?
C20 N2 Dy1 123.2(2) . . ?
C20 N2 C22 112.6(3) . . ?
C35 N5 Dy1 123.2(2) . . ?
C35 N5 C33 112.5(2) . . ?
C33 N5 Dy1 124.09(18) . . ?
C32 N4 Dy1 118.45(19) . . ?
C28 N4 Dy1 123.9(2) . . ?
C28 N4 C32 116.2(3) . . ?
C23 N3 Dy1 119.90(19) . . ?
C27 N3 Dy1 122.5(2) . . ?
C27 N3 C23 117.6(3) . . ?
N1 C36 C35 112.6(2) . . ?
N1 C36 C37 122.6(3) . . ?
C37 C36 C35 124.8(3) . . ?
N5 C35 S2 113.5(2) . . ?
N5 C35 C36 119.9(3) . . ?
C36 C35 S2 126.7(2) . . ?
C65 O3 C62 106.3(3) . . ?
N1 C19 C20 113.1(2) . . ?
N1 C19 C18 122.3(3) . . ?
C18 C19 C20 124.6(3) . . ?
N2 C22 C23 116.8(3) . . ?
C21 C22 N2 113.7(3) . . ?
C21 C22 C23 129.4(3) . . ?
C17 C37 C36 118.5(3) . . ?
O2 C9 C11 112.2(3) . . ?
O2 C9 C10 111.0(3) . . ?
C10 C9 C11 110.1(3) . . ?
N2 C20 S1 113.2(2) . . ?
N2 C20 C19 119.1(3) . . ?
C19 C20 S1 127.7(2) . . ?
C17 C18 C19 118.9(3) . . ?
N5 C33 C32 117.3(3) . . ?
N5 C33 C34 113.8(3) . . ?
C34 C33 C32 128.9(3) . . ?
N4 C32 C33 115.4(3) . . ?
N4 C32 C31 122.9(3) . . ?
C31 C32 C33 121.7(3) . . ?
C51 C50 B1 122.3(3) . . ?
C55 C50 C51 115.2(3) . . ?
C55 C50 B1 122.3(3) . . ?
C44 C49 C48 123.1(3) . . ?
C49 C44 C45 114.3(3) . . ?
C49 C44 B1 123.4(3) . . ?
C45 C44 B1 122.3(3) . . ?
C52 C51 C50 122.5(3) . . ?
C12 C11 C9 121.1(3) . . ?
C12 C11 C16 118.4(3) . . ?
C16 C11 C9 120.5(3) . . ?
C37 C17 C18 119.5(3) . . ?
N3 C23 C22 115.2(3) . . ?
N3 C23 C24 121.9(3) . . ?
C24 C23 C22 122.9(3) . . ?
N3 C27 C26 124.1(3) . . ?
C33 C34 S2 110.3(2) . . ?
C61 C60 B1 123.9(3) . . ?
C61 C60 C59 114.8(3) . . ?
C59 C60 B1 121.3(3) . . ?
C7 C8 C3 121.8(3) . . ?
C39 C38 C43 114.9(3) . . ?
C39 C38 B1 123.8(3) . . ?
C43 C38 B1 121.2(3) . . ?
C8 C3 C1 123.9(3) . . ?
C4 C3 C8 117.2(3) . . ?
C4 C3 C1 119.0(3) . . ?
C30 C31 C32 118.9(3) . . ?
C22 C21 S1 110.5(2) . . ?
O1 C1 C3 108.8(3) . . ?
O1 C1 C2 112.8(3) . . ?
C2 C1 C3 113.5(3) . . ?
C53 C54 C55 119.5(3) . . ?
C38 C39 C40 122.7(4) . . ?
C11 C12 C13 121.0(3) . . ?
C31 C30 C29 119.4(3) . . ?
C60 C61 C56 123.4(4) . . ?
C54 C55 C50 123.3(3) . . ?
C42 C43 C38 123.0(4) . . ?
C3 C4 C5 121.7(3) . . ?
C28 C29 C30 117.8(3) . . ?
C53 C52 C51 120.4(3) . . ?
N4 C28 C29 124.8(3) . . ?
C47 C48 C49 120.6(3) . . ?
C11 C16 C15 120.7(3) . . ?
C13 C14 C15 119.8(3) . . ?
C25 C24 C23 118.4(3) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C15 C16 120.1(3) . . ?
C47 C46 C45 120.5(4) . . ?
C46 C45 C44 122.8(4) . . ?
C6 C7 C8 119.9(3) . . ?
C48 C47 C46 118.7(3) . . ?
C4 C5 C6 120.0(4) . . ?
C25 C26 C27 117.7(3) . . ?
C50 B1 C44 110.2(3) . . ?
C50 B1 C60 107.6(3) . . ?
C50 B1 C38 108.7(3) . . ?
C44 B1 C60 110.1(3) . . ?
C38 B1 C44 109.3(3) . . ?
C38 B1 C60 110.8(3) . . ?
C52 C53 C54 119.1(3) . . ?
C41 C42 C43 120.0(4) . . ?
C7 C6 C5 119.3(4) . . ?
C58 C57 C56 119.6(4) . . ?
C41 C40 C39 119.3(4) . . ?
C58 C59 C60 122.7(4) . . ?
C42 C41 C40 120.0(4) . . ?
C26 C25 C24 120.3(3) . . ?
C57 C58 C59 120.5(4) . . ?
C57 C56 C61 119.1(4) . . ?
O3 C65 C64 106.1(4) . . ?
O3 C62 C63 102.6(4) . . ?
C63 C64 C65 103.9(5) . . ?
C64 C63 C62 105.2(5) . . ?

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2153569'
loop_
_audit_author_name
_audit_author_address
'Qian-Cheng Luo'
;XJTU
China
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H25 Dy F6 N5 O2 S2, C24 H20 B, C4 H8 O'
_chemical_formula_sum            'C65 H53 B Dy F6 N5 O3 S2'
_chemical_formula_weight         1303.55
_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'
B B 0.0013 0.0007 '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'

_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                   10.737(2)
_cell_length_b                   16.291(4)
_cell_length_c                   18.447(4)
_cell_angle_alpha                71.730(3)
_cell_angle_beta                 77.574(3)
_cell_angle_gamma                71.364(3)
_cell_volume                     2879.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6479
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.933
_cell_measurement_theta_min      2.200
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0852 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.8174.
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    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27249
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.195
_diffrn_reflns_theta_max         25.195
_diffrn_reflns_theta_min         1.548
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_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                7922
_reflns_number_total             10242
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.878
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         10242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.007
_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)+(0.0544P)²+2.0774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C62(H62a,H62b), C65(H65a,H65b), C63(H63a,H63b), C64(H64a,H64b)
2.c Aromatic/amide H refined with riding coordinates:
 C61(H61), C49(H49), C5(H5), C18(H18), C57(H57), C21(H21), C2(H2), C60(H60),
 C15(H15), C11(H11), C1(H1), C45(H45), C58(H58), C46(H46), C33(H33), C35(H35),
 C12(H12), C37(H37), C55(H55), C48(H48), C13(H13), C51(H51), C9(H9), C8(H8),
 C53(H53), C47(H47), C59(H59), C34(H34), C10(H10), C36(H36), C54(H54), C14(H14),
  C39(H39), C29(H29), C25(H25), C43(H43), C40(H40), C27(H27), C28(H28),
 C52(H52), C26(H26), C42(H42), C41(H41)
;
_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 0.37580(2) 0.84456(2) 0.20912(2) 0.02039(9) Uani 1 1 d . . . . .
S2 S 0.74798(14) 0.93158(10) 0.02293(8) 0.0295(3) Uani 1 1 d . . . . .
S1 S 0.45721(14) 0.51739(9) 0.26361(8) 0.0318(3) Uani 1 1 d . . . . .
F5 F 0.2529(3) 0.8847(2) 0.4291(2) 0.0454(9) Uani 1 1 d . . . . .
O1 O 0.2541(3) 0.8562(2) 0.1255(2) 0.0296(9) Uani 1 1 d . . . . .
O2 O 0.4479(4) 0.8450(2) 0.3060(2) 0.0300(9) Uani 1 1 d . . . . .
F4 F 0.3408(3) 0.7427(2) 0.44095(18) 0.0411(8) Uani 1 1 d . . . . .
F6 F 0.3943(3) 0.8078(2) 0.51005(17) 0.0438(9) Uani 1 1 d . . . . .
F3 F 0.0754(4) 0.7613(3) 0.0465(2) 0.0574(11) Uani 1 1 d . . . . .
F2 F 0.2818(4) 0.7592(3) 0.0241(2) 0.0613(11) Uani 1 1 d . . . . .
N1 N 0.5805(4) 0.7370(3) 0.1531(2) 0.0207(9) Uani 1 1 d . . . . .
N5 N 0.5401(4) 0.9132(3) 0.1165(2) 0.0212(9) Uani 1 1 d . . . . .
N3 N 0.1774(4) 0.8028(3) 0.3059(2) 0.0228(10) Uani 1 1 d . . . . .
N4 N 0.3168(4) 1.0207(3) 0.1689(2) 0.0242(10) Uani 1 1 d . . . . .
N2 N 0.3858(4) 0.6856(3) 0.2519(2) 0.0219(9) Uani 1 1 d . . . . .
C20 C 0.6797(5) 0.7680(3) 0.1049(3) 0.0211(11) Uani 1 1 d . . . . .
F1 F 0.1279(5) 0.8828(4) -0.0020(2) 0.0816(15) Uani 1 1 d . . . . .
C19 C 0.6517(5) 0.8658(3) 0.0850(3) 0.0215(11) Uani 1 1 d . . . . .
C61 C 1.1053(5) 0.4171(3) 0.4311(3) 0.0262(12) Uani 1 1 d . . . . .
H61 H 1.0165 0.4467 0.4471 0.031 Uiso 1 1 calc R . . . .
O3 O 0.6892(6) 0.3995(3) 0.1277(3) 0.0682(15) Uani 1 1 d . . . . .
C49 C 1.0272(5) 0.3954(4) 0.1691(3) 0.0293(12) Uani 1 1 d . . . . .
H49 H 0.9731 0.3552 0.1856 0.035 Uiso 1 1 calc R . . . .
C5 C 0.3107(6) 0.5609(4) 0.3144(3) 0.0303(13) Uani 1 1 d . . . . .
H5 H 0.2528 0.5270 0.3469 0.036 Uiso 1 1 calc R . . . .
C18 C 0.6332(5) 1.0257(4) 0.0394(3) 0.0287(12) Uani 1 1 d . . . . .
H18 H 0.6398 1.0853 0.0159 0.034 Uiso 1 1 calc R . . . .
C50 C 0.9960(6) 0.2857(4) 0.3408(3) 0.0302(13) Uani 1 1 d . . . . .
C57 C 1.2664(5) 0.3443(4) 0.3447(3) 0.0298(12) Uani 1 1 d . . . . .
H57 H 1.2900 0.3230 0.2998 0.036 Uiso 1 1 calc R . . . .
C21 C 0.7948(5) 0.7109(4) 0.0776(3) 0.0291(12) Uani 1 1 d . . . . .
H21 H 0.8623 0.7345 0.0432 0.035 Uiso 1 1 calc R . . . .
C3 C 0.5953(5) 0.6474(3) 0.1742(3) 0.0221(11) Uani 1 1 d . . . . .
C44 C 1.0604(5) 0.4237(4) 0.2248(3) 0.0278(12) Uani 1 1 d . . . . .
C16 C 0.4085(5) 1.0623(3) 0.1248(3) 0.0262(12) Uani 1 1 d . . . . .
C56 C 1.1317(5) 0.3852(3) 0.3657(3) 0.0262(12) Uani 1 1 d . . . . .
C7 C 0.1758(5) 0.7161(3) 0.3333(3) 0.0248(12) Uani 1 1 d . . . . .
C2 C 0.7071(5) 0.5870(4) 0.1499(3) 0.0285(12) Uani 1 1 d . . . . .
H2 H 0.7146 0.5244 0.1659 0.034 Uiso 1 1 calc R . . . .
C17 C 0.5288(5) 1.0029(3) 0.0921(3) 0.0247(12) Uani 1 1 d . . . . .
C60 C 1.2054(6) 0.4070(4) 0.4738(3) 0.0310(13) Uani 1 1 d . . . . .
H60 H 1.1834 0.4290 0.5182 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3931(6) 1.1534(4) 0.1119(3) 0.0345(14) Uani 1 1 d . . . . .
H15 H 0.4603 1.1802 0.0811 0.041 Uiso 1 1 calc R . . . .
C11 C 0.0774(5) 0.8640(4) 0.3341(3) 0.0285(12) Uani 1 1 d . . . . .
H11 H 0.0771 0.9255 0.3150 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2890(5) 0.6506(3) 0.3020(3) 0.0224(11) Uani 1 1 d . . . . .
C1 C 0.8092(5) 0.6201(4) 0.1012(3) 0.0286(12) Uani 1 1 d . . . . .
H1 H 0.8882 0.5799 0.0844 0.034 Uiso 1 1 calc R . . . .
C32 C 0.5063(6) 0.9236(4) 0.3809(3) 0.0327(13) Uani 1 1 d . . . . .
C45 C 1.1356(6) 0.4855(4) 0.1953(3) 0.0376(14) Uani 1 1 d . . . . .
H45 H 1.1597 0.5085 0.2301 0.045 Uiso 1 1 calc R . . . .
C58 C 1.3656(6) 0.3340(4) 0.3865(3) 0.0315(13) Uani 1 1 d . . . . .
H58 H 1.4548 0.3053 0.3705 0.038 Uiso 1 1 calc R . . . .
C46 C 1.1770(6) 0.5150(5) 0.1164(4) 0.0463(17) Uani 1 1 d . . . . .
H46 H 1.2275 0.5575 0.0989 0.056 Uiso 1 1 calc R . . . .
C33 C 0.6039(6) 0.9173(4) 0.4234(3) 0.0372(14) Uani 1 1 d . . . . .
H33 H 0.6525 0.8603 0.4510 0.045 Uiso 1 1 calc R . . . .
C35 C 0.5599(6) 1.0790(5) 0.3846(4) 0.0439(16) Uani 1 1 d . . . . .
H35 H 0.5791 1.1317 0.3854 0.053 Uiso 1 1 calc R . . . .
C12 C 0.2043(6) 1.0730(4) 0.1991(3) 0.0307(13) Uani 1 1 d . . . . .
H12 H 0.1373 1.0455 0.2289 0.037 Uiso 1 1 calc R . . . .
C37 C 0.4372(6) 1.0081(4) 0.3418(3) 0.0386(15) Uani 1 1 d . . . . .
H37 H 0.3701 1.0131 0.3132 0.046 Uiso 1 1 calc R . . . .
C55 C 0.8874(6) 0.2699(4) 0.3217(4) 0.0402(15) Uani 1 1 d . . . . .
H55 H 0.8234 0.3201 0.2960 0.048 Uiso 1 1 calc R . . . .
C48 C 1.0691(6) 0.4230(4) 0.0912(3) 0.0400(15) Uani 1 1 d . . . . .
H48 H 1.0451 0.4006 0.0560 0.048 Uiso 1 1 calc R . . . .
C30 C 0.4791(5) 0.8384(4) 0.3781(3) 0.0310(13) Uani 1 1 d . . . . .
H30 H 0.5606 0.7875 0.3889 0.037 Uiso 1 1 calc R . . . .
C13 C 0.1821(6) 1.1636(4) 0.1890(3) 0.0373(14) Uani 1 1 d . . . . .
H13 H 0.1025 1.1974 0.2119 0.045 Uiso 1 1 calc R . . . .
C51 C 1.0860(6) 0.2078(4) 0.3788(3) 0.0373(14) Uani 1 1 d . . . . .
H51 H 1.1622 0.2136 0.3928 0.045 Uiso 1 1 calc R . . . .
C9 C -0.0250(6) 0.7531(4) 0.4164(4) 0.0427(16) Uani 1 1 d . . . . .
H9 H -0.0948 0.7361 0.4537 0.051 Uiso 1 1 calc R . . . .
C31 C 0.3678(6) 0.8177(4) 0.4395(3) 0.0349(14) Uani 1 1 d . . . . .
C8 C 0.0755(6) 0.6896(4) 0.3890(3) 0.0378(15) Uani 1 1 d . . . . .
H8 H 0.0770 0.6280 0.4078 0.045 Uiso 1 1 calc R . . . .
C53 C 0.9572(7) 0.1115(5) 0.3760(4) 0.0524(19) Uani 1 1 d . . . . .
H53 H 0.9439 0.0535 0.3881 0.063 Uiso 1 1 calc R . . . .
C47 C 1.1456(6) 0.4831(4) 0.0644(3) 0.0431(16) Uani 1 1 d . . . . .
H47 H 1.1757 0.5018 0.0111 0.052 Uiso 1 1 calc R . . . .
C59 C 1.3361(6) 0.3651(4) 0.4513(3) 0.0326(13) Uani 1 1 d . . . . .
H59 H 1.4041 0.3579 0.4801 0.039 Uiso 1 1 calc R . . . .
C34 C 0.6294(6) 0.9960(5) 0.4251(4) 0.0439(17) Uani 1 1 d . . . . .
H34 H 0.6949 0.9921 0.4542 0.053 Uiso 1 1 calc R . . . .
C10 C -0.0242(6) 0.8422(4) 0.3892(3) 0.0389(15) Uani 1 1 d . . . . .
H10 H -0.0922 0.8873 0.4081 0.047 Uiso 1 1 calc R . . . .
C36 C 0.4638(7) 1.0859(5) 0.3434(4) 0.0465(16) Uani 1 1 d . . . . .
H36 H 0.4155 1.1432 0.3160 0.056 Uiso 1 1 calc R . . . .
C54 C 0.8681(7) 0.1854(5) 0.3381(4) 0.0492(18) Uani 1 1 d . . . . .
H54 H 0.7934 0.1787 0.3230 0.059 Uiso 1 1 calc R . . . .
C4 C 0.4806(5) 0.6223(3) 0.2274(3) 0.0237(11) Uani 1 1 d . . . . .
C14 C 0.2788(6) 1.2044(4) 0.1445(4) 0.0401(15) Uani 1 1 d . . . . .
H14 H 0.2664 1.2669 0.1365 0.048 Uiso 1 1 calc R . . . .
C24 C 0.0165(6) 0.8685(5) 0.1560(4) 0.0425(16) Uani 1 1 d . . . . .
C39 C 0.8428(6) 0.5507(4) 0.3111(3) 0.0355(14) Uani 1 1 d . . . . .
H39 H 0.9061 0.5742 0.2725 0.043 Uiso 1 1 calc R . . . .
C29 C -0.0767(7) 0.8233(5) 0.1976(4) 0.0491(17) Uani 1 1 d . . . . .
H29 H -0.0568 0.7603 0.2048 0.059 Uiso 1 1 calc R . . . .
C25 C -0.0165(6) 0.9604(5) 0.1455(3) 0.0468(17) Uani 1 1 d . . . . .
H25 H 0.0453 0.9927 0.1161 0.056 Uiso 1 1 calc R . . . .
C43 C 0.7758(6) 0.4278(4) 0.4017(4) 0.0405(15) Uani 1 1 d . . . . .
H43 H 0.7915 0.3656 0.4272 0.049 Uiso 1 1 calc R . . . .
B1 B 1.0151(6) 0.3879(4) 0.3188(3) 0.0266(14) Uani 1 1 d . . . . .
C38 C 0.8736(5) 0.4578(4) 0.3458(3) 0.0309(13) Uani 1 1 d . . . . .
C40 C 0.7231(7) 0.6094(5) 0.3310(4) 0.0488(18) Uani 1 1 d . . . . .
H40 H 0.7066 0.6720 0.3068 0.059 Uiso 1 1 calc R . . . .
C27 C -0.2285(7) 0.9593(6) 0.2191(4) 0.059(2) Uani 1 1 d . . . . .
H27 H -0.3119 0.9899 0.2413 0.071 Uiso 1 1 calc R . . . .
C28 C -0.1977(7) 0.8683(6) 0.2287(3) 0.0526(19) Uani 1 1 d . . . . .
H28 H -0.2605 0.8362 0.2570 0.063 Uiso 1 1 calc R . . . .
C52 C 1.0670(7) 0.1220(4) 0.3968(4) 0.0484(17) Uani 1 1 d . . . . .
H52 H 1.1292 0.0711 0.4232 0.058 Uiso 1 1 calc R . . . .
C26 C -0.1383(7) 1.0065(5) 0.1772(4) 0.0554(19) Uani 1 1 d . . . . .
H26 H -0.1591 1.0695 0.1701 0.066 Uiso 1 1 calc R . . . .
C42 C 0.6556(6) 0.4870(5) 0.4209(4) 0.0535(19) Uani 1 1 d . . . . .
H42 H 0.5912 0.4643 0.4593 0.064 Uiso 1 1 calc R . . . .
C22 C 0.1545(7) 0.8140(5) 0.1283(4) 0.0551(19) Uani 1 1 d . . . . .
H22 H 0.1747 0.7543 0.1670 0.066 Uiso 1 1 calc R . . . .
C23 C 0.1616(7) 0.7977(5) 0.0549(4) 0.0519(19) Uani 1 1 d . . . . .
C41 C 0.6285(7) 0.5771(5) 0.3857(4) 0.0514(19) Uani 1 1 d . . . . .
H41 H 0.5458 0.6167 0.3987 0.062 Uiso 1 1 calc R . . . .
C62 C 0.5782(8) 0.4260(5) 0.0876(4) 0.0577(19) Uani 1 1 d . . . . .
H62A H 0.6068 0.4345 0.0316 0.069 Uiso 1 1 calc R . . . .
H62B H 0.5168 0.4830 0.0963 0.069 Uiso 1 1 calc R . . . .
C65 C 0.7360(9) 0.3053(6) 0.1419(5) 0.081(3) Uani 1 1 d . . . . .
H65A H 0.7904 0.2792 0.1849 0.097 Uiso 1 1 calc R . . . .
H65B H 0.7896 0.2879 0.0955 0.097 Uiso 1 1 calc R . . . .
C63 C 0.5120(8) 0.3510(5) 0.1192(5) 0.073(2) Uani 1 1 d . . . . .
H63A H 0.4293 0.3689 0.1535 0.088 Uiso 1 1 calc R . . . .
H63B H 0.4902 0.3347 0.0770 0.088 Uiso 1 1 calc R . . . .
C64 C 0.6098(9) 0.2746(6) 0.1629(6) 0.085(3) Uani 1 1 d . . . . .
H64A H 0.6234 0.2193 0.1471 0.102 Uiso 1 1 calc R . . . .
H64B H 0.5804 0.2631 0.2190 0.102 Uiso 1 1 calc R . . . .


_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 2.156(3) . ?
Dy1 O2 2.098(3) . ?
Dy1 N1 2.582(4) . ?
Dy1 N5 2.459(4) . ?
Dy1 N3 2.591(4) . ?
Dy1 N4 2.626(4) . ?
Dy1 N2 2.433(4) . ?
S2 C19 1.720(5) . ?
S2 C18 1.699(6) . ?
S1 C5 1.710(6) . ?
S1 C4 1.708(5) . ?
F5 C31 1.364(7) . ?
O1 C22 1.429(7) . ?
O2 C30 1.403(6) . ?
F4 C31 1.334(6) . ?
F6 C31 1.341(6) . ?
F3 C23 1.305(7) . ?
F2 C23 1.331(8) . ?
N1 C20 1.355(6) . ?
N1 C3 1.352(6) . ?
N5 C19 1.327(6) . ?
N5 C17 1.361(6) . ?
N3 C7 1.347(6) . ?
N3 C11 1.350(7) . ?
N4 C16 1.352(6) . ?
N4 C12 1.358(7) . ?
N2 C6 1.377(6) . ?
N2 C4 1.313(7) . ?
C20 C19 1.462(7) . ?
C20 C21 1.392(7) . ?
F1 C23 1.444(9) . ?
C61 C56 1.398(7) . ?
C61 C60 1.404(7) . ?
O3 C62 1.416(8) . ?
O3 C65 1.410(9) . ?
C49 C44 1.397(7) . ?
C49 C48 1.383(8) . ?
C5 C6 1.355(7) . ?
C18 C17 1.381(7) . ?
C50 C55 1.405(8) . ?
C50 C51 1.409(8) . ?
C50 B1 1.656(8) . ?
C57 C56 1.411(8) . ?
C57 C58 1.385(8) . ?
C21 C1 1.373(8) . ?
C3 C2 1.379(7) . ?
C3 C4 1.483(7) . ?
C44 C45 1.397(8) . ?
C44 B1 1.664(8) . ?
C16 C17 1.483(7) . ?
C16 C15 1.388(7) . ?
C56 B1 1.650(8) . ?
C7 C6 1.484(7) . ?
C7 C8 1.395(7) . ?
C2 C1 1.396(7) . ?
C60 C59 1.387(8) . ?
C15 C14 1.379(8) . ?
C11 C10 1.376(8) . ?
C32 C33 1.400(8) . ?
C32 C37 1.386(8) . ?
C32 C30 1.525(8) . ?
C45 C46 1.402(8) . ?
C58 C59 1.377(8) . ?
C46 C47 1.366(9) . ?
C33 C34 1.404(8) . ?
C35 C34 1.379(9) . ?
C35 C36 1.366(9) . ?
C12 C13 1.375(8) . ?
C37 C36 1.397(8) . ?
C55 C54 1.387(9) . ?
C48 C47 1.384(9) . ?
C30 C31 1.503(8) . ?
C13 C14 1.388(8) . ?
C51 C52 1.403(8) . ?
C9 C8 1.367(8) . ?
C9 C10 1.381(8) . ?
C53 C54 1.370(10) . ?
C53 C52 1.390(10) . ?
C24 C29 1.386(9) . ?
C24 C25 1.383(9) . ?
C24 C22 1.537(9) . ?
C39 C38 1.405(8) . ?
C39 C40 1.391(8) . ?
C29 C28 1.374(10) . ?
C25 C26 1.390(9) . ?
C43 C38 1.397(8) . ?
C43 C42 1.394(9) . ?
B1 C38 1.666(8) . ?
C40 C41 1.376(10) . ?
C27 C28 1.374(10) . ?
C27 C26 1.381(10) . ?
C42 C41 1.369(10) . ?
C22 C23 1.442(9) . ?
C62 C63 1.507(10) . ?
C65 C64 1.523(12) . ?
C63 C64 1.483(11) . ?

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 94.10(13) . . ?
O1 Dy1 N5 96.12(13) . . ?
O1 Dy1 N3 82.83(13) . . ?
O1 Dy1 N4 87.29(13) . . ?
O1 Dy1 N2 86.94(14) . . ?
O2 Dy1 O1 165.56(13) . . ?
O2 Dy1 N1 99.54(13) . . ?
O2 Dy1 N5 94.25(14) . . ?
O2 Dy1 N3 85.12(14) . . ?
O2 Dy1 N4 88.42(14) . . ?
O2 Dy1 N2 94.96(14) . . ?
N1 Dy1 N3 127.35(13) . . ?
N1 Dy1 N4 126.36(13) . . ?
N5 Dy1 N1 63.27(13) . . ?
N5 Dy1 N3 169.34(13) . . ?
N5 Dy1 N4 63.28(13) . . ?
N3 Dy1 N4 106.06(13) . . ?
N2 Dy1 N1 63.15(13) . . ?
N2 Dy1 N5 126.42(14) . . ?
N2 Dy1 N3 64.20(13) . . ?
N2 Dy1 N4 169.26(13) . . ?
C18 S2 C19 90.6(3) . . ?
C4 S1 C5 89.6(3) . . ?
C22 O1 Dy1 132.6(4) . . ?
C30 O2 Dy1 170.2(3) . . ?
C20 N1 Dy1 121.0(3) . . ?
C3 N1 Dy1 121.0(3) . . ?
C3 N1 C20 117.9(4) . . ?
C19 N5 Dy1 123.2(3) . . ?
C19 N5 C17 112.2(4) . . ?
C17 N5 Dy1 124.7(3) . . ?
C7 N3 Dy1 119.7(3) . . ?
C7 N3 C11 117.5(4) . . ?
C11 N3 Dy1 122.7(3) . . ?
C16 N4 Dy1 119.6(3) . . ?
C16 N4 C12 116.9(4) . . ?
C12 N4 Dy1 122.9(3) . . ?
C6 N2 Dy1 124.3(3) . . ?
C4 N2 Dy1 124.7(3) . . ?
C4 N2 C6 110.9(4) . . ?
N1 C20 C19 113.1(4) . . ?
N1 C20 C21 122.2(5) . . ?
C21 C20 C19 124.7(5) . . ?
N5 C19 S2 112.9(4) . . ?
N5 C19 C20 119.4(4) . . ?
C20 C19 S2 127.7(4) . . ?
C56 C61 C60 122.3(5) . . ?
C65 O3 C62 106.1(6) . . ?
C48 C49 C44 123.4(6) . . ?
C6 C5 S1 110.4(4) . . ?
C17 C18 S2 110.1(4) . . ?
C55 C50 C51 114.5(5) . . ?
C55 C50 B1 121.8(5) . . ?
C51 C50 B1 123.7(5) . . ?
C58 C57 C56 122.8(5) . . ?
C1 C21 C20 118.9(5) . . ?
N1 C3 C2 122.9(5) . . ?
N1 C3 C4 112.5(4) . . ?
C2 C3 C4 124.6(5) . . ?
C49 C44 B1 123.7(5) . . ?
C45 C44 C49 114.5(5) . . ?
C45 C44 B1 121.8(5) . . ?
N4 C16 C17 115.1(4) . . ?
N4 C16 C15 122.8(5) . . ?
C15 C16 C17 122.1(5) . . ?
C61 C56 C57 115.2(5) . . ?
C61 C56 B1 123.5(5) . . ?
C57 C56 B1 121.2(5) . . ?
N3 C7 C6 115.8(4) . . ?
N3 C7 C8 121.8(5) . . ?
C8 C7 C6 122.3(5) . . ?
C3 C2 C1 118.4(5) . . ?
N5 C17 C18 114.3(5) . . ?
N5 C17 C16 116.7(4) . . ?
C18 C17 C16 129.0(5) . . ?
C59 C60 C61 120.2(5) . . ?
C14 C15 C16 119.0(5) . . ?
N3 C11 C10 123.4(5) . . ?
N2 C6 C7 115.9(4) . . ?
C5 C6 N2 114.6(5) . . ?
C5 C6 C7 129.6(5) . . ?
C21 C1 C2 119.6(5) . . ?
C33 C32 C30 119.8(5) . . ?
C37 C32 C33 118.5(5) . . ?
C37 C32 C30 121.7(5) . . ?
C44 C45 C46 122.6(6) . . ?
C59 C58 C57 120.6(5) . . ?
C47 C46 C45 120.7(6) . . ?
C32 C33 C34 119.5(6) . . ?
C36 C35 C34 120.5(6) . . ?
N4 C12 C13 123.6(5) . . ?
C32 C37 C36 121.6(6) . . ?
C54 C55 C50 123.9(6) . . ?
C49 C48 C47 120.3(6) . . ?
O2 C30 C32 112.5(4) . . ?
O2 C30 C31 109.6(4) . . ?
C31 C30 C32 109.8(4) . . ?
C12 C13 C14 118.4(5) . . ?
C52 C51 C50 122.4(6) . . ?
C8 C9 C10 119.3(5) . . ?
F5 C31 C30 111.8(5) . . ?
F4 C31 F5 106.4(5) . . ?
F4 C31 F6 107.1(4) . . ?
F4 C31 C30 112.7(5) . . ?
F6 C31 F5 106.3(5) . . ?
F6 C31 C30 112.1(5) . . ?
C9 C8 C7 119.5(5) . . ?
C54 C53 C52 119.6(6) . . ?
C46 C47 C48 118.5(6) . . ?
C58 C59 C60 118.9(5) . . ?
C35 C34 C33 120.5(6) . . ?
C11 C10 C9 118.4(5) . . ?
C35 C36 C37 119.4(6) . . ?
C53 C54 C55 119.8(7) . . ?
N2 C4 S1 114.5(4) . . ?
N2 C4 C3 118.4(4) . . ?
C3 C4 S1 127.1(4) . . ?
C15 C14 C13 119.3(5) . . ?
C29 C24 C22 118.8(6) . . ?
C25 C24 C29 118.1(6) . . ?
C25 C24 C22 122.9(6) . . ?
C40 C39 C38 122.5(6) . . ?
C28 C29 C24 120.9(7) . . ?
C24 C25 C26 121.4(6) . . ?
C42 C43 C38 121.6(6) . . ?
C50 B1 C44 110.6(4) . . ?
C50 B1 C38 109.4(4) . . ?
C44 B1 C38 110.1(4) . . ?
C56 B1 C50 108.8(4) . . ?
C56 B1 C44 108.9(4) . . ?
C56 B1 C38 108.9(4) . . ?
C39 C38 B1 121.8(5) . . ?
C43 C38 C39 115.6(5) . . ?
C43 C38 B1 122.5(5) . . ?
C41 C40 C39 120.1(6) . . ?
C28 C27 C26 120.0(7) . . ?
C29 C28 C27 120.5(6) . . ?
C53 C52 C51 119.9(7) . . ?
C27 C26 C25 119.1(7) . . ?
C41 C42 C43 121.2(7) . . ?
O1 C22 C24 111.2(5) . . ?
O1 C22 C23 110.0(6) . . ?
C23 C22 C24 113.2(6) . . ?
F3 C23 F2 109.7(6) . . ?
F3 C23 F1 99.7(5) . . ?
F3 C23 C22 118.3(6) . . ?
F2 C23 F1 101.5(5) . . ?
F2 C23 C22 115.9(6) . . ?
C22 C23 F1 109.0(6) . . ?
C42 C41 C40 118.9(6) . . ?
O3 C62 C63 105.8(6) . . ?
O3 C65 C64 103.8(7) . . ?
C64 C63 C62 105.2(7) . . ?
C63 C64 C65 103.9(7) . . ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2153570'
loop_
_audit_author_name
_audit_author_address
'Qian-Cheng Luo'
;XJTU
China
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C57 H43 Dy N5 O2 S2 Si2, C24 H20 B, 2(C4 H6 O), C4 H7 O, C4 H2 O'
_chemical_formula_sum            'C97 H90 B Dy N5 O6 S2 Si2'
_chemical_formula_weight         1715.34
_chemical_absolute_configuration ?
_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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   15.382(2)
_cell_length_b                   18.785(3)
_cell_length_c                   29.655(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8569(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.407
_cell_measurement_theta_min      2.328
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.623
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.8296.
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    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            83933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.465
_diffrn_reflns_theta_min         1.711
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                14357
_reflns_number_total             15841
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.019(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         15841
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      5.953
_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)+(0.0515P)²+12.4386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.019(10)
 -0.019(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O4-C89 = O5-C95 = O5-C98 = O6-C93 = O6-C91
 1.41 with sigma of 0.01
 C87-C88 = C95-C96 = C96-C97 = C97-C98 = C86-C87 = C90-C91 = C90-C94 = C93-C94
 1.49 with sigma of 0.01
 H26-H93A = H85-H93B
 2.15 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O6 \\sim C91: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.005 within 2A
Uanis(C32) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(O4)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C86) \\sim Ueq,
Uanis(C85) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(C94) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C91) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
5.a Secondary CH2 refined with riding coordinates:
 C88(H88A,H88B), C87(H87A,H87B), C83(H83A,H83B), C84(H84A,H84B), C97(H97A,
 H97B), C96(H96A,H96B), C98(H98A,H98B), C93(H93A,H93B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C51(H51), C9(H9), C3(H3), C38(H38), C57(H57), C50(H50), C37(H37),
 C5(H5), C30(H30), C7(H7), C11(H11), C18(H18), C48(H48), C54(H54), C2(H2),
 C41(H41), C49(H49), C6(H6), C46(H46), C44(H44), C47(H47), C26(H26), C21(H21),
 C1(H1), C17(H17), C12(H12), C29(H29), C14(H14), C16(H16), C23(H23), C45(H45),
 C32(H32), C28(H28), C15(H15), C20(H20), C34(H34), C19(H19), C27(H27), C35(H35),
  C24(H24), C33(H33), C36(H36), C69(H69), C71(H71), C59(H59), C77(H77),
 C63(H63), C73(H73), C79(H79), C62(H62), C80(H80), C72(H72), C68(H68), C65(H65),
  C81(H81), C74(H74), C67(H67), C66(H66), C75(H75), C78(H78), C60(H60),
 C61(H61), C89(H89), C86(H86), C85(H85), C82(H82), C95(H95)
;
_atom_sites_solution_hydrogens   geom
_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 0.25821(2) 0.01048(2) 0.29486(2) 0.02054(9) Uani 1 1 d . . . . .
S2 S 0.07382(13) 0.08692(11) 0.16806(6) 0.0317(4) Uani 1 1 d . . . . .
S1 S 0.25403(13) 0.19758(9) 0.41008(5) 0.0299(4) Uani 1 1 d . . . . .
Si1 Si 0.46429(12) 0.09257(11) 0.25554(7) 0.0251(4) Uani 1 1 d . . . . .
Si2 Si 0.09064(13) -0.11966(11) 0.33268(7) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.3506(4) -0.0364(3) 0.3624(2) 0.0273(14) Uani 1 1 d . . . . .
O2 O 0.1620(3) -0.0638(3) 0.31566(17) 0.0304(12) Uani 1 1 d . . . . .
O1 O 0.3807(3) 0.0535(3) 0.27547(17) 0.0278(11) Uani 1 1 d . . . . .
N1 N 0.1651(3) 0.1234(3) 0.2926(2) 0.0222(11) Uani 1 1 d . . . . .
N4 N 0.2926(4) -0.0727(3) 0.2273(2) 0.0245(13) Uani 1 1 d . . . . .
N2 N 0.2633(4) 0.0865(3) 0.36107(17) 0.0214(11) Uani 1 1 d . . . . .
C8 C 0.6973(5) 0.1090(5) 0.3277(3) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.7399 0.1444 0.3337 0.053 Uiso 1 1 calc R U . . .
N5 N 0.1789(4) 0.0324(3) 0.22498(19) 0.0229(13) Uani 1 1 d . . . . .
C51 C 0.2583(5) -0.1162(3) 0.1532(2) 0.0291(14) Uani 1 1 d . . . . .
H51 H 0.2227 -0.1136 0.1271 0.035 Uiso 1 1 calc R U . . .
C31 C 0.0837(6) -0.1176(4) 0.3958(3) 0.0353(18) Uani 1 1 d . . . . .
C9 C 0.6264(5) 0.1246(4) 0.3004(3) 0.0384(19) Uani 1 1 d . . . . .
H9 H 0.6222 0.1704 0.2870 0.046 Uiso 1 1 calc R U . . .
C25 C -0.0187(5) -0.0994(4) 0.3063(3) 0.0340(18) Uani 1 1 d . . . . .
C52 C 0.2459(5) -0.0696(3) 0.1891(2) 0.0231(13) Uani 1 1 d . . . . .
C53 C 0.1835(4) -0.0102(4) 0.1874(2) 0.0238(14) Uani 1 1 d . . . . .
C39 C 0.1637(4) 0.1688(4) 0.3274(2) 0.0245(15) Uani 1 1 d . . . . .
C43 C 0.3706(4) 0.0089(4) 0.3961(2) 0.0264(14) Uani 1 1 d . . . . .
C40 C 0.2243(4) 0.1480(4) 0.3637(2) 0.0231(15) Uani 1 1 d . . . . .
C13 C 0.4870(5) 0.0572(4) 0.1977(3) 0.0322(17) Uani 1 1 d . . . . .
C3 C 0.4643(5) 0.2363(4) 0.2185(3) 0.0345(18) Uani 1 1 d . . . . .
H3 H 0.4938 0.2173 0.1931 0.041 Uiso 1 1 calc R U . . .
C38 C 0.1126(5) 0.2299(4) 0.3282(3) 0.0316(17) Uani 1 1 d . . . . .
H38 H 0.1146 0.2619 0.3530 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5616(4) 0.0748(4) 0.2922(3) 0.0256(14) Uani 1 1 d . . . . .
C57 C 0.0585(5) 0.1966(4) 0.2554(3) 0.0302(18) Uani 1 1 d . . . . .
H57 H 0.0218 0.2052 0.2302 0.036 Uiso 1 1 calc R U . . .
C50 C 0.3239(5) -0.1663(4) 0.1564(3) 0.0360(19) Uani 1 1 d . . . . .
H50 H 0.3338 -0.1991 0.1325 0.043 Uiso 1 1 calc R U . . .
C37 C 0.0589(5) 0.2424(4) 0.2917(3) 0.0351(17) Uani 1 1 d . . . . .
H37 H 0.0220 0.2829 0.2917 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4424(5) 0.1919(4) 0.2543(3) 0.0274(17) Uani 1 1 d . . . . .
C42 C 0.3208(4) 0.0760(4) 0.3963(2) 0.0219(14) Uani 1 1 d . . . . .
C5 C 0.3987(5) 0.2227(4) 0.2911(3) 0.0368(18) Uani 1 1 d . . . . .
H5 H 0.3829 0.1936 0.3160 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1236(5) -0.2116(4) 0.3134(3) 0.0365(19) Uani 1 1 d . . . . .
C30 C -0.0292(6) -0.0368(5) 0.2818(3) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.0183 -0.0049 0.2787 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7059(5) 0.0417(5) 0.3463(3) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.7555 0.0300 0.3639 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5707(5) 0.0087(5) 0.3127(3) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.5266 -0.0261 0.3085 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4188(6) 0.0488(5) 0.1671(3) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.3630 0.0668 0.1748 0.053 Uiso 1 1 calc R U . . .
C48 C 0.3571(5) -0.1219(4) 0.2292(3) 0.0290(16) Uani 1 1 d . . . . .
H48 H 0.3917 -0.1244 0.2557 0.035 Uiso 1 1 calc R U . . .
C54 C 0.1307(4) 0.0122(4) 0.1529(2) 0.0272(14) Uani 1 1 d . . . . .
H54 H 0.1262 -0.0107 0.1244 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4433(6) 0.3081(4) 0.2195(3) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.4586 0.3377 0.1948 0.052 Uiso 1 1 calc R U . . .
C56 C 0.1131(4) 0.1376(4) 0.2566(2) 0.0231(14) Uani 1 1 d . . . . .
C41 C 0.3239(5) 0.1313(4) 0.4264(3) 0.0301(17) Uani 1 1 d . . . . .
H41 H 0.3596 0.1328 0.4525 0.036 Uiso 1 1 calc R U . . .
C49 C 0.3748(5) -0.1681(4) 0.1947(3) 0.0350(18) Uani 1 1 d . . . . .
H49 H 0.4215 -0.2009 0.1970 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3785(5) 0.2935(4) 0.2920(4) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.3492 0.3131 0.3173 0.056 Uiso 1 1 calc R U . . .
C46 C 0.4567(6) -0.1180(5) 0.3922(3) 0.044(2) Uani 1 1 d . . . . .
H46 H 0.4850 -0.1629 0.3903 0.053 Uiso 1 1 calc R U . . .
C44 C 0.4338(5) -0.0056(4) 0.4283(3) 0.0372(18) Uani 1 1 d . . . . .
H44 H 0.4464 0.0277 0.4515 0.045 Uiso 1 1 calc R U . . .
C47 C 0.3926(6) -0.0983(4) 0.3616(3) 0.0356(19) Uani 1 1 d . . . . .
H47 H 0.3777 -0.1313 0.3386 0.043 Uiso 1 1 calc R U . . .
C26 C -0.0880(6) -0.1422(5) 0.3077(3) 0.053(2) Uani 1 1 d . . . . .
H26 H -0.0811 -0.1863 0.3230 0.063 Uiso 1 1 calc DR U . . .
C21 C 0.1153(6) -0.2738(5) 0.3375(3) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.0898 -0.2726 0.3667 0.054 Uiso 1 1 calc R U . . .
C1 C 0.4004(6) 0.3368(5) 0.2562(3) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.3861 0.3860 0.2567 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4292(7) 0.0154(6) 0.1258(3) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.3812 0.0101 0.1059 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6419(5) -0.0081(5) 0.3389(3) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.6467 -0.0541 0.3519 0.061 Uiso 1 1 calc R U . . .
C29 C -0.1077(6) -0.0206(7) 0.2622(3) 0.061(3) Uani 1 1 d . . . . .
H29 H -0.1137 0.0228 0.2461 0.073 Uiso 1 1 calc R U . . .
C14 C 0.5689(7) 0.0309(5) 0.1837(3) 0.053(2) Uani 1 1 d . . . . .
H14 H 0.6174 0.0357 0.2033 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5099(9) -0.0101(6) 0.1138(4) 0.072(3) Uani 1 1 d . . . . .
H16 H 0.5171 -0.0337 0.0857 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1599(7) -0.2164(5) 0.2703(4) 0.062(3) Uani 1 1 d . . . . .
H23 H 0.1650 -0.1743 0.2527 0.074 Uiso 1 1 calc R U . . .
C55 C 0.1241(4) 0.0855(4) 0.2198(2) 0.0235(15) Uani 1 1 d . . . . .
C45 C 0.4776(7) -0.0688(5) 0.4259(3) 0.052(2) Uani 1 1 d . . . . .
H45 H 0.5222 -0.0793 0.4470 0.062 Uiso 1 1 calc R U . . .
C32 C 0.0103(9) -0.1317(9) 0.4197(5) 0.093(4) Uani 1 1 d . U . . .
H32 H -0.0402 -0.1472 0.4041 0.111 Uiso 1 1 calc R U . . .
C28 C -0.1768(6) -0.0653(8) 0.2652(4) 0.070(4) Uani 1 1 d . . . . .
H28 H -0.2303 -0.0533 0.2512 0.084 Uiso 1 1 calc R U . . .
C15 C 0.5805(8) -0.0019(7) 0.1420(4) 0.078(4) Uani 1 1 d . . . . .
H15 H 0.6363 -0.0184 0.1331 0.093 Uiso 1 1 calc R U . . .
C20 C 0.1437(7) -0.3385(6) 0.3200(5) 0.069(4) Uani 1 1 d . . . . .
H20 H 0.1369 -0.3811 0.3369 0.082 Uiso 1 1 calc R U . . .
C34 C 0.0796(9) -0.1092(7) 0.4905(4) 0.076(4) Uani 1 1 d . . . . .
H34 H 0.0793 -0.1100 0.5225 0.092 Uiso 1 1 calc R U . . .
C19 C 0.1820(7) -0.3403(6) 0.2777(6) 0.086(5) Uani 1 1 d . . . . .
H19 H 0.2039 -0.3840 0.2662 0.103 Uiso 1 1 calc R U . . .
C27 C -0.1686(6) -0.1288(7) 0.2891(4) 0.071(3) Uani 1 1 d . . . . .
H27 H -0.2157 -0.1611 0.2924 0.086 Uiso 1 1 calc R U . . .
C35 C 0.1527(9) -0.0929(8) 0.4668(4) 0.086(4) Uani 1 1 d . . . . .
H35 H 0.2032 -0.0780 0.4827 0.103 Uiso 1 1 calc R U . . .
C24 C 0.1885(8) -0.2798(7) 0.2525(5) 0.082(4) Uani 1 1 d . U . . .
H24 H 0.2125 -0.2815 0.2229 0.098 Uiso 1 1 calc R U . . .
C33 C 0.0072(12) -0.1242(11) 0.4662(5) 0.115(6) Uani 1 1 d . U . . .
H33 H -0.0468 -0.1297 0.4814 0.138 Uiso 1 1 calc R U . . .
C36 C 0.1554(7) -0.0974(8) 0.4200(3) 0.073(4) Uani 1 1 d . . . . .
H36 H 0.2078 -0.0864 0.4045 0.088 Uiso 1 1 calc R U . . .
C69 C -0.0115(5) 0.8743(4) 0.1196(2) 0.0267(16) Uani 1 1 d . . . . .
H69 H 0.0483 0.8723 0.1275 0.032 Uiso 1 1 calc R U . . .
C58 C 0.0285(4) 0.7144(4) 0.0737(2) 0.0238(15) Uani 1 1 d . . . . .
C64 C -0.0376(4) 0.8414(4) 0.0790(2) 0.0233(15) Uani 1 1 d . . . . .
C71 C 0.2051(5) 0.7906(5) 0.0438(2) 0.0305(18) Uani 1 1 d . . . . .
H71 H 0.2020 0.7403 0.0468 0.037 Uiso 1 1 calc R U . . .
C59 C -0.0307(5) 0.6617(4) 0.0598(3) 0.0334(18) Uani 1 1 d . . . . .
H59 H -0.0666 0.6710 0.0344 0.040 Uiso 1 1 calc R U . . .
C77 C -0.0396(5) 0.8436(4) -0.0281(2) 0.0286(16) Uani 1 1 d . . . . .
H77 H -0.0611 0.8832 -0.0116 0.034 Uiso 1 1 calc R U . . .
C70 C 0.1277(4) 0.8299(4) 0.0474(2) 0.0218(15) Uani 1 1 d . . . . .
C63 C 0.0775(5) 0.6983(4) 0.1117(3) 0.0313(17) Uani 1 1 d . . . . .
H63 H 0.1175 0.7327 0.1228 0.038 Uiso 1 1 calc R U . . .
C73 C 0.2925(5) 0.8946(5) 0.0322(3) 0.0337(18) Uani 1 1 d . . . . .
H73 H 0.3473 0.9164 0.0270 0.040 Uiso 1 1 calc R U . . .
C79 C -0.0215(6) 0.7852(5) -0.1002(3) 0.043(2) Uani 1 1 d . . . . .
H79 H -0.0294 0.7845 -0.1319 0.052 Uiso 1 1 calc R U . . .
C62 C 0.0698(5) 0.6332(5) 0.1342(3) 0.039(2) Uani 1 1 d . . . . .
H62 H 0.1045 0.6242 0.1601 0.046 Uiso 1 1 calc R U . . .
C80 C 0.0217(6) 0.7291(5) -0.0783(3) 0.040(2) Uani 1 1 d . . . . .
H80 H 0.0423 0.6894 -0.0951 0.048 Uiso 1 1 calc R U . . .
C76 C 0.0045(4) 0.7886(4) -0.0046(2) 0.0263(15) Uani 1 1 d . . . . .
C72 C 0.2861(5) 0.8212(5) 0.0360(3) 0.035(2) Uani 1 1 d . . . . .
H72 H 0.3365 0.7922 0.0333 0.042 Uiso 1 1 calc R U . . .
C68 C -0.0671(5) 0.9088(4) 0.1483(3) 0.0357(18) Uani 1 1 d . . . . .
H68 H -0.0457 0.9296 0.1753 0.043 Uiso 1 1 calc R U . . .
C65 C -0.1271(5) 0.8469(4) 0.0703(3) 0.0300(16) Uani 1 1 d . . . . .
H65 H -0.1493 0.8257 0.0436 0.036 Uiso 1 1 calc R U . . .
C81 C 0.0341(5) 0.7319(4) -0.0320(3) 0.0303(17) Uani 1 1 d . . . . .
H81 H 0.0641 0.6937 -0.0179 0.036 Uiso 1 1 calc R U . . .
C74 C 0.2181(5) 0.9360(4) 0.0362(2) 0.0320(18) Uani 1 1 d . . . . .
H74 H 0.2219 0.9863 0.0339 0.038 Uiso 1 1 calc R U . . .
C67 C -0.1548(6) 0.9131(5) 0.1377(3) 0.043(2) Uani 1 1 d . . . . .
H67 H -0.1938 0.9375 0.1572 0.052 Uiso 1 1 calc R U . . .
C66 C -0.1845(5) 0.8815(5) 0.0987(3) 0.038(2) Uani 1 1 d . . . . .
H66 H -0.2445 0.8836 0.0913 0.046 Uiso 1 1 calc R U . . .
C75 C 0.1377(5) 0.9037(4) 0.0436(2) 0.0249(16) Uani 1 1 d . . . . .
H75 H 0.0877 0.9331 0.0462 0.030 Uiso 1 1 calc R U . . .
C78 C -0.0522(5) 0.8413(5) -0.0749(3) 0.0381(19) Uani 1 1 d . . . . .
H78 H -0.0825 0.8790 -0.0893 0.046 Uiso 1 1 calc R U . . .
C60 C -0.0389(6) 0.5962(4) 0.0818(3) 0.040(2) Uani 1 1 d . . . . .
H60 H -0.0792 0.5618 0.0711 0.048 Uiso 1 1 calc R U . . .
C61 C 0.0122(6) 0.5818(4) 0.1192(3) 0.041(2) Uani 1 1 d . . . . .
H61 H 0.0076 0.5374 0.1343 0.050 Uiso 1 1 calc R U . . .
B1 B 0.0301(5) 0.7932(4) 0.0485(3) 0.0239(17) Uani 1 1 d . . . . .
O4 O 0.5687(8) 0.2193(8) 0.0629(4) 0.141(5) Uani 1 1 d D U . . .
C89 C 0.6507(10) 0.2426(11) 0.0475(6) 0.119(6) Uani 1 1 d D U . . .
H89 H 0.6617 0.2636 0.0189 0.142 Uiso 1 1 calc R U . . .
C86 C 0.5722(12) 0.2013(12) 0.1073(8) 0.154(7) Uani 1 1 d D U . . .
H86 H 0.5258 0.1981 0.1283 0.185 Uiso 1 1 calc R U . . .
C88 C 0.7143(10) 0.2296(12) 0.0814(6) 0.138(7) Uani 1 1 d D . . . .
H88A H 0.7358 0.2747 0.0945 0.165 Uiso 1 1 calc R U . . .
H88B H 0.7641 0.2023 0.0692 0.165 Uiso 1 1 calc R U . . .
C87 C 0.6659(13) 0.1878(15) 0.1148(9) 0.206(12) Uani 1 1 d D U . . .
H87A H 0.6826 0.2023 0.1457 0.247 Uiso 1 1 calc R U . . .
H87B H 0.6788 0.1365 0.1111 0.247 Uiso 1 1 calc R U . . .
C85 C 1.0415(13) 0.1381(11) 0.0522(5) 0.118(6) Uani 1 1 d . U . . .
H85 H 1.0953 0.1629 0.0524 0.141 Uiso 1 1 calc DR U . . .
O3 O 1.0338(6) 0.0699(5) 0.0712(3) 0.080(3) Uani 1 1 d . . . . .
C82 C 0.9541(8) 0.0486(6) 0.0536(4) 0.063(3) Uani 1 1 d . . . . .
H82 H 0.9352 0.0010 0.0491 0.075 Uiso 1 1 calc R U . . .
C83 C 0.9054(9) 0.1127(8) 0.0435(5) 0.086(4) Uani 1 1 d . . . . .
H83A H 0.8692 0.1267 0.0697 0.103 Uiso 1 1 calc R U . . .
H83B H 0.8669 0.1049 0.0172 0.103 Uiso 1 1 calc R U . . .
C84 C 0.9690(13) 0.1675(7) 0.0337(5) 0.104(6) Uani 1 1 d . . . . .
H84A H 0.9759 0.1748 0.0008 0.125 Uiso 1 1 calc R U . . .
H84B H 0.9539 0.2132 0.0482 0.125 Uiso 1 1 calc R U . . .
C95 C 0.2513(12) 0.4782(7) 0.0451(4) 0.105(5) Uani 1 1 d D U . . .
H95 H 0.2850 0.4614 0.0697 0.126 Uiso 1 1 calc R U . . .
O5 O 0.2081(10) 0.4426(7) 0.0125(5) 0.164(6) Uani 1 1 d D U . . .
C97 C 0.1513(12) 0.5473(10) 0.0010(7) 0.148(7) Uani 1 1 d D U . . .
H97A H 0.0980 0.5371 0.0186 0.177 Uiso 1 1 calc R U . . .
H97B H 0.1421 0.5896 -0.0183 0.177 Uiso 1 1 calc R U . . .
C96 C 0.2295(14) 0.5540(8) 0.0300(6) 0.154(7) Uani 1 1 d D U . . .
H96A H 0.2171 0.5847 0.0564 0.184 Uiso 1 1 calc R U . . .
H96B H 0.2784 0.5749 0.0128 0.184 Uiso 1 1 calc R U . . .
C98 C 0.1813(15) 0.4851(9) -0.0248(6) 0.156(8) Uani 1 1 d D U . . .
H98A H 0.1337 0.4625 -0.0422 0.187 Uiso 1 1 calc R U . . .
H98B H 0.2302 0.4968 -0.0452 0.187 Uiso 1 1 calc R U . . .
C93 C 0.2764(15) 0.1908(15) 0.1318(10) 0.235(14) Uani 1 1 d D U . . .
H93A H 0.3026 0.2018 0.1615 0.282 Uiso 1 1 calc DR U . . .
H93B H 0.2661 0.1391 0.1285 0.282 Uiso 1 1 calc DR U . . .
O6 O 0.3214(17) 0.2221(17) 0.0945(9) 0.299(11) Uani 1 1 d D U . . .
C91 C 0.322(2) 0.2943(18) 0.0801(13) 0.267(11) Uani 1 1 d D U . . .
C94 C 0.1988(11) 0.2357(8) 0.1207(6) 0.104(5) Uani 1 1 d D U . . .
C90 C 0.227(2) 0.2973(12) 0.0922(9) 0.199(11) Uani 1 1 d D 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 N3 2.610(6) . ?
Dy1 O2 2.126(5) . ?
Dy1 O1 2.129(5) . ?
Dy1 N1 2.560(5) . ?
Dy1 N4 2.596(6) . ?
Dy1 N2 2.429(5) . ?
Dy1 N5 2.440(6) . ?
S2 C54 1.714(8) . ?
S2 C55 1.718(7) . ?
S1 C40 1.723(7) . ?
S1 C41 1.714(8) . ?
Si1 O1 1.595(5) . ?
Si1 C13 1.873(8) . ?
Si1 C10 1.880(7) . ?
Si1 C4 1.896(8) . ?
Si2 O2 1.600(5) . ?
Si2 C31 1.875(9) . ?
Si2 C25 1.893(8) . ?
Si2 C22 1.889(8) . ?
N3 C43 1.349(9) . ?
N3 C47 1.331(10) . ?
N1 C39 1.338(9) . ?
N1 C56 1.362(9) . ?
N4 C52 1.343(9) . ?
N4 C48 1.357(9) . ?
N2 C40 1.305(9) . ?
N2 C42 1.383(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(11) . ?
C8 C7 1.385(13) . ?
N5 C53 1.374(9) . ?
N5 C55 1.314(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(9) . ?
C51 C50 1.383(11) . ?
C31 C32 1.359(15) . ?
C31 C36 1.369(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(10) . ?
C25 C30 1.392(12) . ?
C25 C26 1.337(12) . ?
C52 C53 1.473(10) . ?
C53 C54 1.372(9) . ?
C39 C40 1.476(9) . ?
C39 C38 1.391(11) . ?
C43 C42 1.475(10) . ?
C43 C44 1.388(10) . ?
C13 C18 1.397(12) . ?
C13 C14 1.416(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(11) . ?
C3 C2 1.386(12) . ?
C38 H38 0.9500 . ?
C38 C37 1.381(11) . ?
C10 C11 1.390(11) . ?
C57 H57 0.9500 . ?
C57 C37 1.378(11) . ?
C57 C56 1.392(10) . ?
C50 H50 0.9500 . ?
C50 C49 1.379(11) . ?
C37 H37 0.9500 . ?
C4 C5 1.409(11) . ?
C42 C41 1.371(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(11) . ?
C22 C21 1.378(13) . ?
C22 C23 1.397(13) . ?
C30 H30 0.9500 . ?
C30 C29 1.374(13) . ?
C7 H7 0.9500 . ?
C7 C12 1.375(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(12) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(10) . ?
C54 H54 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.382(13) . ?
C56 C55 1.475(10) . ?
C41 H41 0.9500 . ?
C49 H49 0.9500 . ?
C6 H6 0.9500 . ?
C6 C1 1.379(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(12) . ?
C46 C45 1.399(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(12) . ?
C47 H47 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.378(13) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(14) . ?
C1 H1 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.377(16) . ?
C12 H12 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.356(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(14) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(15) . ?
C45 H45 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.388(19) . ?
C28 H28 0.9500 . ?
C28 C27 1.395(17) . ?
C15 H15 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.387(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.360(17) . ?
C34 C33 1.36(2) . ?
C19 H19 0.9500 . ?
C19 C24 1.364(19) . ?
C27 H27 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.393(14) . ?
C24 H24 0.9500 . ?
C33 H33 0.9500 . ?
C36 H36 0.9500 . ?
C69 H69 0.9500 . ?
C69 C64 1.411(10) . ?
C69 C68 1.370(11) . ?
C58 C59 1.407(11) . ?
C58 C63 1.388(10) . ?
C58 B1 1.658(11) . ?
C64 C65 1.404(10) . ?
C64 B1 1.650(10) . ?
C71 H71 0.9500 . ?
C71 C70 1.405(10) . ?
C71 C72 1.392(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.398(12) . ?
C77 H77 0.9500 . ?
C77 C76 1.418(11) . ?
C77 C78 1.402(11) . ?
C70 C75 1.401(11) . ?
C70 B1 1.652(11) . ?
C63 H63 0.9500 . ?
C63 C62 1.399(11) . ?
C73 H73 0.9500 . ?
C73 C72 1.387(12) . ?
C73 C74 1.389(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.406(13) . ?
C79 C78 1.377(13) . ?
C62 H62 0.9500 . ?
C62 C61 1.385(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.388(11) . ?
C76 C81 1.414(11) . ?
C76 B1 1.626(11) . ?
C72 H72 0.9500 . ?
C68 H68 0.9500 . ?
C68 C67 1.387(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(11) . ?
C81 H81 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.393(11) . ?
C67 H67 0.9500 . ?
C67 C66 1.380(13) . ?
C66 H66 0.9500 . ?
C75 H75 0.9500 . ?
C78 H78 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.386(12) . ?
C61 H61 0.9500 . ?
O4 C89 1.412(12) . ?
O4 C86 1.36(2) . ?
C89 H89 0.9500 . ?
C89 C88 1.42(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.480(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.468(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C85 H85 0.9500 . ?
C85 O3 1.403(19) . ?
C85 C84 1.36(2) . ?
O3 C82 1.391(14) . ?
C82 H82 0.9500 . ?
C82 C83 1.450(15) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.45(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C95 H95 0.9500 . ?
C95 O5 1.349(11) . ?
C95 C96 1.530(12) . ?
O5 C98 1.425(12) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C96 1.484(13) . ?
C97 C98 1.471(12) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 O6 1.433(13) . ?
C93 C94 1.498(13) . ?
O6 C91 1.421(14) . ?
O6 C94 2.06(3) . ?
O6 C90 2.03(4) . ?
C91 C94 2.51(3) . ?
C91 C90 1.517(14) . ?
C94 C90 1.497(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 N3 86.27(19) . . ?
O2 Dy1 O1 160.67(19) . . ?
O2 Dy1 N1 99.32(19) . . ?
O2 Dy1 N4 88.31(19) . . ?
O2 Dy1 N2 100.00(19) . . ?
O2 Dy1 N5 90.52(19) . . ?
O1 Dy1 N3 81.58(19) . . ?
O1 Dy1 N1 100.00(18) . . ?
O1 Dy1 N4 80.77(19) . . ?
O1 Dy1 N2 88.10(19) . . ?
O1 Dy1 N5 98.57(19) . . ?
N1 Dy1 N3 127.15(19) . . ?
N1 Dy1 N4 126.38(18) . . ?
N4 Dy1 N3 106.16(19) . . ?
N2 Dy1 N3 63.89(19) . . ?
N2 Dy1 N1 63.38(18) . . ?
N2 Dy1 N4 166.25(19) . . ?
N2 Dy1 N5 127.11(18) . . ?
N5 Dy1 N3 168.97(18) . . ?
N5 Dy1 N1 63.79(18) . . ?
N5 Dy1 N4 63.15(19) . . ?
C54 S2 C55 89.5(3) . . ?
C41 S1 C40 90.0(3) . . ?
O1 Si1 C13 109.1(3) . . ?
O1 Si1 C10 110.2(3) . . ?
O1 Si1 C4 108.5(3) . . ?
C13 Si1 C10 108.5(3) . . ?
C13 Si1 C4 111.3(3) . . ?
C10 Si1 C4 109.1(3) . . ?
O2 Si2 C31 109.9(3) . . ?
O2 Si2 C25 110.3(3) . . ?
O2 Si2 C22 108.7(3) . . ?
C31 Si2 C25 110.9(4) . . ?
C31 Si2 C22 109.7(4) . . ?
C22 Si2 C25 107.3(4) . . ?
C43 N3 Dy1 118.7(5) . . ?
C43 N3 C47 117.1(6) . . ?
C47 N3 Dy1 123.0(5) . . ?
Si2 O2 Dy1 178.4(3) . . ?
Si1 O1 Dy1 171.3(3) . . ?
C39 N1 Dy1 121.2(4) . . ?
C39 N1 C56 118.1(6) . . ?
C56 N1 Dy1 120.7(4) . . ?
C52 N4 Dy1 121.1(4) . . ?
C52 N4 C48 117.2(6) . . ?
C48 N4 Dy1 121.8(5) . . ?
C40 N2 Dy1 123.6(4) . . ?
C40 N2 C42 112.0(5) . . ?
C42 N2 Dy1 123.2(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(8) . . ?
C53 N5 Dy1 124.4(4) . . ?
C55 N5 Dy1 123.3(4) . . ?
C55 N5 C53 112.3(6) . . ?
C52 C51 H51 120.8 . . ?
C52 C51 C50 118.4(7) . . ?
C50 C51 H51 120.8 . . ?
C32 C31 Si2 124.4(8) . . ?
C32 C31 C36 116.8(10) . . ?
C36 C31 Si2 118.8(7) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.5(8) . . ?
C10 C9 H9 119.3 . . ?
C30 C25 Si2 119.3(6) . . ?
C26 C25 Si2 125.1(7) . . ?
C26 C25 C30 115.5(8) . . ?
N4 C52 C51 123.0(6) . . ?
N4 C52 C53 114.2(5) . . ?
C51 C52 C53 122.7(6) . . ?
N5 C53 C52 116.6(5) . . ?
C54 C53 N5 113.3(6) . . ?
C54 C53 C52 130.0(6) . . ?
N1 C39 C40 112.5(6) . . ?
N1 C39 C38 123.3(7) . . ?
C38 C39 C40 124.2(7) . . ?
N3 C43 C42 115.0(6) . . ?
N3 C43 C44 123.0(7) . . ?
C44 C43 C42 122.0(7) . . ?
N2 C40 S1 113.8(5) . . ?
N2 C40 C39 118.8(6) . . ?
C39 C40 S1 127.4(5) . . ?
C18 C13 Si1 119.7(6) . . ?
C18 C13 C14 116.0(8) . . ?
C14 C13 Si1 124.0(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(8) . . ?
C39 C38 H38 121.2 . . ?
C37 C38 C39 117.7(7) . . ?
C37 C38 H38 121.2 . . ?
C9 C10 Si1 123.5(6) . . ?
C11 C10 Si1 119.5(5) . . ?
C11 C10 C9 117.0(7) . . ?
C37 C57 H57 120.8 . . ?
C37 C57 C56 118.4(7) . . ?
C56 C57 H57 120.8 . . ?
C51 C50 H50 120.5 . . ?
C49 C50 C51 119.1(7) . . ?
C49 C50 H50 120.5 . . ?
C38 C37 C57 120.6(7) . . ?
C38 C37 H37 119.7 . . ?
C57 C37 H37 119.7 . . ?
C3 C4 Si1 124.3(6) . . ?
C3 C4 C5 117.4(7) . . ?
C5 C4 Si1 118.3(6) . . ?
N2 C42 C43 116.8(6) . . ?
C41 C42 N2 113.9(6) . . ?
C41 C42 C43 129.2(6) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.5(8) . . ?
C6 C5 H5 119.2 . . ?
C21 C22 Si2 126.4(7) . . ?
C21 C22 C23 117.2(8) . . ?
C23 C22 Si2 116.3(7) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.7(9) . . ?
C29 C30 H30 119.6 . . ?
C8 C7 H7 120.4 . . ?
C12 C7 C8 119.2(8) . . ?
C12 C7 H7 120.4 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(8) . . ?
C12 C11 H11 119.0 . . ?
C13 C18 H18 118.7 . . ?
C13 C18 C17 122.6(9) . . ?
C17 C18 H18 118.7 . . ?
N4 C48 H48 118.5 . . ?
N4 C48 C49 123.0(7) . . ?
C49 C48 H48 118.5 . . ?
S2 C54 H54 124.5 . . ?
C53 C54 S2 111.0(5) . . ?
C53 C54 H54 124.5 . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.5(8) . . ?
C1 C2 H2 119.7 . . ?
N1 C56 C57 122.0(6) . . ?
N1 C56 C55 112.6(6) . . ?
C57 C56 C55 125.4(6) . . ?
S1 C41 H41 124.9 . . ?
C42 C41 S1 110.2(5) . . ?
C42 C41 H41 124.9 . . ?
C50 C49 C48 119.2(7) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C1 120.3(9) . . ?
C1 C6 H6 119.9 . . ?
C47 C46 H46 121.5 . . ?
C47 C46 C45 117.0(8) . . ?
C45 C46 H46 121.5 . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.7(8) . . ?
C45 C44 H44 120.7 . . ?
N3 C47 C46 124.3(8) . . ?
N3 C47 H47 117.8 . . ?
C46 C47 H47 117.8 . . ?
C25 C26 H26 116.7 . . ?
C25 C26 C27 126.5(11) . . ?
C27 C26 H26 116.7 . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121.2(10) . . ?
C20 C21 H21 119.4 . . ?
C2 C1 H1 120.2 . . ?
C6 C1 C2 119.5(8) . . ?
C6 C1 H1 120.2 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(10) . . ?
C16 C17 H17 120.3 . . ?
C7 C12 C11 120.2(9) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.5(11) . . ?
C28 C29 H29 119.2 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(10) . . ?
C15 C14 H14 119.0 . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C15 120.9(9) . . ?
C15 C16 H16 119.5 . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.3(11) . . ?
C24 C23 H23 118.8 . . ?
N5 C55 S2 113.9(5) . . ?
N5 C55 C56 119.3(6) . . ?
C56 C55 S2 126.8(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.8(8) . . ?
C44 C45 H45 120.1 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.9(13) . . ?
C33 C32 H32 119.1 . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.5(9) . . ?
C27 C28 H28 120.2 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(10) . . ?
C16 C15 H15 120.4 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.5(11) . . ?
C19 C20 H20 120.2 . . ?
C35 C34 H34 121.5 . . ?
C35 C34 C33 117.0(11) . . ?
C33 C34 H34 121.5 . . ?
C20 C19 H19 119.8 . . ?
C24 C19 C20 120.4(10) . . ?
C24 C19 H19 119.8 . . ?
C26 C27 C28 116.1(10) . . ?
C26 C27 H27 121.9 . . ?
C28 C27 H27 121.9 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(12) . . ?
C36 C35 H35 119.2 . . ?
C23 C24 H24 120.4 . . ?
C19 C24 C23 119.2(12) . . ?
C19 C24 H24 120.4 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(14) . . ?
C34 C33 H33 119.4 . . ?
C31 C36 C35 121.0(10) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C64 C69 H69 118.0 . . ?
C68 C69 H69 118.0 . . ?
C68 C69 C64 124.0(7) . . ?
C59 C58 B1 120.3(6) . . ?
C63 C58 C59 115.9(7) . . ?
C63 C58 B1 123.5(7) . . ?
C69 C64 B1 121.9(6) . . ?
C65 C64 C69 113.8(7) . . ?
C65 C64 B1 123.9(7) . . ?
C70 C71 H71 118.2 . . ?
C72 C71 H71 118.2 . . ?
C72 C71 C70 123.6(8) . . ?
C58 C59 H59 118.7 . . ?
C60 C59 C58 122.7(8) . . ?
C60 C59 H59 118.7 . . ?
C76 C77 H77 119.0 . . ?
C78 C77 H77 119.0 . . ?
C78 C77 C76 122.0(8) . . ?
C71 C70 C75 114.9(7) . . ?
C71 C70 B1 123.5(7) . . ?
C75 C70 B1 121.0(6) . . ?
C58 C63 H63 118.9 . . ?
C58 C63 C62 122.2(8) . . ?
C62 C63 H63 118.9 . . ?
C72 C73 H73 120.3 . . ?
C72 C73 C74 119.4(7) . . ?
C74 C73 H73 120.3 . . ?
C80 C79 H79 120.5 . . ?
C78 C79 H79 120.5 . . ?
C78 C79 C80 119.0(8) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 C63 120.6(8) . . ?
C61 C62 H62 119.7 . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.5(8) . . ?
C81 C80 H80 120.2 . . ?
C77 C76 C81 114.9(7) . . ?
C77 C76 B1 123.6(7) . . ?
C81 C76 B1 121.1(7) . . ?
C71 C72 C73 119.2(7) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C69 C68 H68 120.2 . . ?
C69 C68 C67 119.7(8) . . ?
C67 C68 H68 120.2 . . ?
C64 C65 H65 118.4 . . ?
C66 C65 C64 123.3(8) . . ?
C66 C65 H65 118.4 . . ?
C80 C81 C76 123.6(8) . . ?
C80 C81 H81 118.2 . . ?
C76 C81 H81 118.2 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.1(7) . . ?
C75 C74 H74 120.0 . . ?
C68 C67 H67 120.5 . . ?
C66 C67 C68 119.1(8) . . ?
C66 C67 H67 120.5 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.1(8) . . ?
C67 C66 H66 119.9 . . ?
C70 C75 H75 118.6 . . ?
C74 C75 C70 122.8(7) . . ?
C74 C75 H75 118.6 . . ?
C77 C78 H78 119.5 . . ?
C79 C78 C77 121.0(8) . . ?
C79 C78 H78 119.5 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.6(8) . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 119.0(7) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C64 B1 C58 103.6(5) . . ?
C64 B1 C70 110.8(6) . . ?
C70 B1 C58 113.3(6) . . ?
C76 B1 C58 112.7(6) . . ?
C76 B1 C64 114.0(6) . . ?
C76 B1 C70 102.9(5) . . ?
C86 O4 C89 110.9(14) . . ?
O4 C89 H89 125.3 . . ?
O4 C89 C88 109.4(15) . . ?
C88 C89 H89 125.3 . . ?
O4 C86 H86 128.4 . . ?
O4 C86 C87 103.1(18) . . ?
C87 C86 H86 128.4 . . ?
C89 C88 H88A 111.2 . . ?
C89 C88 H88B 111.2 . . ?
C89 C88 C87 102.7(16) . . ?
H88A C88 H88B 109.1 . . ?
C87 C88 H88A 111.2 . . ?
C87 C88 H88B 111.2 . . ?
C86 C87 H87A 110.2 . . ?
C86 C87 H87B 110.2 . . ?
C88 C87 C86 107.5(17) . . ?
C88 C87 H87A 110.2 . . ?
C88 C87 H87B 110.2 . . ?
H87A C87 H87B 108.5 . . ?
O3 C85 H85 121.2 . . ?
C84 C85 H85 121.2 . . ?
C84 C85 O3 117.6(15) . . ?
C85 O3 C82 100.8(10) . . ?
O3 C82 H82 126.5 . . ?
O3 C82 C83 107.1(11) . . ?
C83 C82 H82 126.5 . . ?
C82 C83 H83A 110.5 . . ?
C82 C83 H83B 110.5 . . ?
C82 C83 C84 106.4(12) . . ?
H83A C83 H83B 108.6 . . ?
C84 C83 H83A 110.5 . . ?
C84 C83 H83B 110.5 . . ?
C85 C84 C83 100.6(13) . . ?
C85 C84 H84A 111.7 . . ?
C85 C84 H84B 111.7 . . ?
C83 C84 H84A 111.7 . . ?
C83 C84 H84B 111.7 . . ?
H84A C84 H84B 109.4 . . ?
O5 C95 H95 130.9 . . ?
O5 C95 C96 98.3(11) . . ?
C96 C95 H95 130.9 . . ?
C95 O5 C98 114.9(13) . . ?
H97A C97 H97B 110.0 . . ?
C96 C97 H97A 112.4 . . ?
C96 C97 H97B 112.4 . . ?
C98 C97 H97A 112.4 . . ?
C98 C97 H97B 112.4 . . ?
C98 C97 C96 96.6(14) . . ?
C95 C96 H96A 110.6 . . ?
C95 C96 H96B 110.6 . . ?
C97 C96 C95 105.5(14) . . ?
C97 C96 H96A 110.6 . . ?
C97 C96 H96B 110.6 . . ?
H96A C96 H96B 108.8 . . ?
O5 C98 C97 97.5(14) . . ?
O5 C98 H98A 112.3 . . ?
O5 C98 H98B 112.3 . . ?
C97 C98 H98A 112.3 . . ?
C97 C98 H98B 112.3 . . ?
H98A C98 H98B 109.9 . . ?
H93A C93 H93B 111.0 . . ?
O6 C93 H93A 113.8 . . ?
O6 C93 H93B 113.8 . . ?
O6 C93 C94 89.1(17) . . ?
C94 C93 H93A 113.8 . . ?
C94 C93 H93B 113.8 . . ?
C93 O6 C94 46.7(10) . . ?
C93 O6 C90 88.0(16) . . ?
C91 O6 C93 129(3) . . ?
C91 O6 C94 90.3(19) . . ?
C91 O6 C90 48.2(13) . . ?
C90 O6 C94 43.0(8) . . ?
O6 C91 C94 55.2(15) . . ?
O6 C91 C90 87(2) . . ?
C90 C91 C94 33.5(11) . . ?
C93 C94 O6 44.2(9) . . ?
C93 C94 C91 75.4(12) . . ?
C93 C94 C90 109.4(18) . . ?
O6 C94 C91 34.5(6) . . ?
C90 C94 O6 67.6(15) . . ?
C90 C94 C91 34.0(11) . . ?
C91 C90 O6 44.3(11) . . ?
C91 C90 C94 113(2) . . ?
C94 C90 O6 69.4(14) . . ?

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 N3 C43 C42 13.7(8) . . . . ?
Dy1 N3 C43 C44 -165.8(6) . . . . ?
Dy1 N3 C47 C46 165.4(7) . . . . ?
Dy1 N1 C39 C40 3.6(8) . . . . ?
Dy1 N1 C39 C38 -178.4(5) . . . . ?
Dy1 N1 C56 C57 176.6(5) . . . . ?
Dy1 N1 C56 C55 -5.2(7) . . . . ?
Dy1 N4 C52 C51 -175.8(5) . . . . ?
Dy1 N4 C52 C53 7.5(7) . . . . ?
Dy1 N4 C48 C49 177.8(6) . . . . ?
Dy1 N2 C40 S1 -169.1(3) . . . . ?
Dy1 N2 C40 C39 8.9(8) . . . . ?
Dy1 N2 C42 C43 -9.9(8) . . . . ?
Dy1 N2 C42 C41 169.0(5) . . . . ?
Dy1 N5 C53 C52 -4.7(8) . . . . ?
Dy1 N5 C53 C54 178.0(5) . . . . ?
Dy1 N5 C55 S2 -177.6(3) . . . . ?
Dy1 N5 C55 C56 3.9(9) . . . . ?
Si1 C13 C18 C17 -172.3(7) . . . . ?
Si1 C13 C14 C15 173.0(8) . . . . ?
Si1 C10 C11 C12 178.2(7) . . . . ?
Si1 C4 C5 C6 -178.1(7) . . . . ?
Si2 C31 C32 C33 -175.0(14) . . . . ?
Si2 C31 C36 C35 178.0(11) . . . . ?
Si2 C25 C30 C29 179.8(7) . . . . ?
Si2 C25 C26 C27 179.5(9) . . . . ?
Si2 C22 C21 C20 -178.7(7) . . . . ?
Si2 C22 C23 C24 178.5(10) . . . . ?
N3 C43 C42 N2 -3.3(9) . . . . ?
N3 C43 C42 C41 177.9(7) . . . . ?
N3 C43 C44 C45 -0.3(12) . . . . ?
O2 Si2 C31 C32 149.7(11) . . . . ?
O2 Si2 C31 C36 -27.1(10) . . . . ?
O2 Si2 C25 C30 -8.7(7) . . . . ?
O2 Si2 C25 C26 168.6(7) . . . . ?
O2 Si2 C22 C21 141.2(7) . . . . ?
O2 Si2 C22 C23 -38.7(8) . . . . ?
O1 Si1 C13 C18 45.2(7) . . . . ?
O1 Si1 C13 C14 -128.1(7) . . . . ?
O1 Si1 C10 C9 -144.1(6) . . . . ?
O1 Si1 C10 C11 35.8(7) . . . . ?
O1 Si1 C4 C3 -137.2(6) . . . . ?
O1 Si1 C4 C5 40.6(7) . . . . ?
N1 C39 C40 S1 169.9(5) . . . . ?
N1 C39 C40 N2 -7.8(9) . . . . ?
N1 C39 C38 C37 2.2(12) . . . . ?
N1 C56 C55 S2 -177.2(5) . . . . ?
N1 C56 C55 N5 1.0(9) . . . . ?
N4 C52 C53 N5 -2.1(8) . . . . ?
N4 C52 C53 C54 174.6(7) . . . . ?
N4 C48 C49 C50 -1.6(13) . . . . ?
N2 C42 C41 S1 -0.3(8) . . . . ?
C8 C9 C10 Si1 -179.9(7) . . . . ?
C8 C9 C10 C11 0.2(12) . . . . ?
C8 C7 C12 C11 1.1(14) . . . . ?
N5 C53 C54 S2 -0.6(8) . . . . ?
C51 C52 C53 N5 -178.9(6) . . . . ?
C51 C52 C53 C54 -2.2(11) . . . . ?
C51 C50 C49 C48 2.4(13) . . . . ?
C31 Si2 C25 C30 113.3(7) . . . . ?
C31 Si2 C25 C26 -69.4(8) . . . . ?
C31 Si2 C22 C21 21.0(9) . . . . ?
C31 Si2 C22 C23 -158.9(7) . . . . ?
C31 C32 C33 C34 -7(3) . . . . ?
C9 C8 C7 C12 -2.7(14) . . . . ?
C9 C10 C11 C12 -1.9(13) . . . . ?
C25 Si2 C31 C32 27.4(12) . . . . ?
C25 Si2 C31 C36 -149.4(9) . . . . ?
C25 Si2 C22 C21 -99.5(8) . . . . ?
C25 Si2 C22 C23 80.5(8) . . . . ?
C25 C30 C29 C28 -1.1(15) . . . . ?
C25 C26 C27 C28 2.5(17) . . . . ?
C52 N4 C48 C49 -1.1(11) . . . . ?
C52 C51 C50 C49 -0.5(12) . . . . ?
C52 C53 C54 S2 -177.4(6) . . . . ?
C53 N5 C55 S2 0.1(8) . . . . ?
C53 N5 C55 C56 -178.3(6) . . . . ?
C39 N1 C56 C57 -1.0(10) . . . . ?
C39 N1 C56 C55 177.2(6) . . . . ?
C39 C38 C37 C57 -1.8(12) . . . . ?
C43 N3 C47 C46 -1.9(12) . . . . ?
C43 C42 C41 S1 178.5(6) . . . . ?
C43 C44 C45 C46 -1.7(14) . . . . ?
C40 S1 C41 C42 -0.1(6) . . . . ?
C40 N2 C42 C43 -178.3(6) . . . . ?
C40 N2 C42 C41 0.7(9) . . . . ?
C40 C39 C38 C37 180.0(7) . . . . ?
C13 Si1 C10 C9 96.5(7) . . . . ?
C13 Si1 C10 C11 -83.6(7) . . . . ?
C13 Si1 C4 C3 -17.1(8) . . . . ?
C13 Si1 C4 C5 160.7(6) . . . . ?
C13 C18 C17 C16 -0.8(15) . . . . ?
C13 C14 C15 C16 -1.1(18) . . . . ?
C3 C4 C5 C6 -0.1(12) . . . . ?
C3 C2 C1 C6 0.1(13) . . . . ?
C38 C39 C40 S1 -8.1(11) . . . . ?
C38 C39 C40 N2 174.2(7) . . . . ?
C10 Si1 C13 C18 165.3(6) . . . . ?
C10 Si1 C13 C14 -7.9(8) . . . . ?
C10 Si1 C4 C3 102.7(7) . . . . ?
C10 Si1 C4 C5 -79.5(6) . . . . ?
C10 C11 C12 C7 1.3(14) . . . . ?
C57 C56 C55 S2 0.9(11) . . . . ?
C57 C56 C55 N5 179.1(7) . . . . ?
C50 C51 C52 N4 -2.4(11) . . . . ?
C50 C51 C52 C53 174.2(7) . . . . ?
C37 C57 C56 N1 1.3(11) . . . . ?
C37 C57 C56 C55 -176.7(7) . . . . ?
C4 Si1 C13 C18 -74.5(7) . . . . ?
C4 Si1 C13 C14 112.2(7) . . . . ?
C4 Si1 C10 C9 -25.0(8) . . . . ?
C4 Si1 C10 C11 154.9(6) . . . . ?
C4 C3 C2 C1 0.1(13) . . . . ?
C4 C5 C6 C1 0.3(13) . . . . ?
C42 N2 C40 S1 -0.8(7) . . . . ?
C42 N2 C40 C39 177.2(6) . . . . ?
C42 C43 C44 C45 -179.8(8) . . . . ?
C5 C6 C1 C2 -0.3(14) . . . . ?
C22 Si2 C31 C32 -90.9(11) . . . . ?
C22 Si2 C31 C36 92.3(9) . . . . ?
C22 Si2 C25 C30 -126.9(7) . . . . ?
C22 Si2 C25 C26 50.4(8) . . . . ?
C22 C21 C20 C19 0.8(14) . . . . ?
C22 C23 C24 C19 -0.5(19) . . . . ?
C30 C25 C26 C27 -3.1(15) . . . . ?
C30 C29 C28 C27 0.5(17) . . . . ?
C7 C8 C9 C10 2.1(14) . . . . ?
C18 C13 C14 C15 -0.5(14) . . . . ?
C18 C17 C16 C15 -0.9(17) . . . . ?
C48 N4 C52 C51 3.1(10) . . . . ?
C48 N4 C52 C53 -173.6(6) . . . . ?
C54 S2 C55 N5 -0.4(6) . . . . ?
C54 S2 C55 C56 177.9(7) . . . . ?
C2 C3 C4 Si1 177.7(6) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C56 N1 C39 C40 -178.8(6) . . . . ?
C56 N1 C39 C38 -0.7(10) . . . . ?
C56 C57 C37 C38 0.2(12) . . . . ?
C41 S1 C40 N2 0.5(6) . . . . ?
C41 S1 C40 C39 -177.3(6) . . . . ?
C44 C43 C42 N2 176.2(7) . . . . ?
C44 C43 C42 C41 -2.6(12) . . . . ?
C47 N3 C43 C42 -178.5(6) . . . . ?
C47 N3 C43 C44 2.1(11) . . . . ?
C47 C46 C45 C44 1.8(14) . . . . ?
C26 C25 C30 C29 2.2(13) . . . . ?
C21 C22 C23 C24 -1.5(16) . . . . ?
C21 C20 C19 C24 -2.9(17) . . . . ?
C17 C16 C15 C14 1.8(19) . . . . ?
C29 C28 C27 C26 -1.0(17) . . . . ?
C14 C13 C18 C17 1.5(13) . . . . ?
C23 C22 C21 C20 1.3(13) . . . . ?
C55 S2 C54 C53 0.6(6) . . . . ?
C55 N5 C53 C52 177.6(6) . . . . ?
C55 N5 C53 C54 0.3(8) . . . . ?
C45 C46 C47 N3 0.0(14) . . . . ?
C32 C31 C36 C35 1(2) . . . . ?
C20 C19 C24 C23 2.7(19) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
C35 C34 C33 C32 8(3) . . . . ?
C33 C34 C35 C36 -5(2) . . . . ?
C36 C31 C32 C33 2(2) . . . . ?
C69 C64 C65 C66 0.3(11) . . . . ?
C69 C64 B1 C58 82.1(8) . . . . ?
C69 C64 B1 C70 -39.7(9) . . . . ?
C69 C64 B1 C76 -155.1(6) . . . . ?
C69 C68 C67 C66 1.0(13) . . . . ?
C58 C59 C60 C61 0.7(13) . . . . ?
C58 C63 C62 C61 -0.1(12) . . . . ?
C64 C69 C68 C67 -0.5(12) . . . . ?
C64 C65 C66 C67 0.2(12) . . . . ?
C71 C70 C75 C74 0.8(9) . . . . ?
C71 C70 B1 C58 33.3(9) . . . . ?
C71 C70 B1 C64 149.1(6) . . . . ?
C71 C70 B1 C76 -88.7(7) . . . . ?
C59 C58 C63 C62 1.3(11) . . . . ?
C59 C58 B1 C64 91.4(8) . . . . ?
C59 C58 B1 C70 -148.5(7) . . . . ?
C59 C58 B1 C76 -32.3(9) . . . . ?
C59 C60 C61 C62 0.6(13) . . . . ?
C77 C76 C81 C80 -0.1(11) . . . . ?
C77 C76 B1 C58 147.9(6) . . . . ?
C77 C76 B1 C64 30.2(10) . . . . ?
C77 C76 B1 C70 -89.8(7) . . . . ?
C70 C71 C72 C73 1.1(12) . . . . ?
C63 C58 C59 C60 -1.6(11) . . . . ?
C63 C58 B1 C64 -82.0(8) . . . . ?
C63 C58 B1 C70 38.0(9) . . . . ?
C63 C58 B1 C76 154.3(7) . . . . ?
C63 C62 C61 C60 -0.9(13) . . . . ?
C73 C74 C75 C70 0.1(10) . . . . ?
C79 C80 C81 C76 0.8(12) . . . . ?
C80 C79 C78 C77 1.2(12) . . . . ?
C76 C77 C78 C79 -0.5(12) . . . . ?
C72 C71 C70 C75 -1.4(10) . . . . ?
C72 C71 C70 B1 169.9(7) . . . . ?
C72 C73 C74 C75 -0.5(11) . . . . ?
C68 C69 C64 C65 -0.2(11) . . . . ?
C68 C69 C64 B1 -173.2(7) . . . . ?
C68 C67 C66 C65 -0.9(13) . . . . ?
C65 C64 B1 C58 -90.2(8) . . . . ?
C65 C64 B1 C70 148.1(7) . . . . ?
C65 C64 B1 C76 32.6(10) . . . . ?
C81 C76 B1 C58 -39.6(9) . . . . ?
C81 C76 B1 C64 -157.2(6) . . . . ?
C81 C76 B1 C70 82.8(8) . . . . ?
C74 C73 C72 C71 -0.1(11) . . . . ?
C75 C70 B1 C58 -155.9(6) . . . . ?
C75 C70 B1 C64 -40.0(8) . . . . ?
C75 C70 B1 C76 82.2(7) . . . . ?
C78 C77 C76 C81 0.0(10) . . . . ?
C78 C77 C76 B1 172.9(7) . . . . ?
C78 C79 C80 C81 -1.4(12) . . . . ?
B1 C58 C59 C60 -175.5(7) . . . . ?
B1 C58 C63 C62 175.0(7) . . . . ?
B1 C64 C65 C66 173.1(7) . . . . ?
B1 C70 C75 C74 -170.8(6) . . . . ?
B1 C76 C81 C80 -173.2(7) . . . . ?
O4 C89 C88 C87 8(2) . . . . ?
O4 C86 C87 C88 26(3) . . . . ?
C89 O4 C86 C87 -21(3) . . . . ?
C89 C88 C87 C86 -21(3) . . . . ?
C86 O4 C89 C88 9(2) . . . . ?
C85 O3 C82 C83 -24.8(14) . . . . ?
O3 C85 C84 C83 2.7(19) . . . . ?
O3 C82 C83 C84 28.4(14) . . . . ?
C82 C83 C84 C85 -18.2(16) . . . . ?
C84 C85 O3 C82 14.2(18) . . . . ?
C95 O5 C98 C97 -42(2) . . . . ?
O5 C95 C96 C97 20(2) . . . . ?
C96 C95 O5 C98 14(2) . . . . ?
C96 C97 C98 O5 48.6(19) . . . . ?
C98 C97 C96 C95 -44(2) . . . . ?
C93 O6 C91 C94 -29(3) . . . . ?
C93 O6 C91 C90 -38(5) . . . . ?
C93 C94 C90 O6 15(2) . . . . ?
C93 C94 C90 C91 4(4) . . . . ?
O6 C93 C94 C91 -17(2) . . . . ?
O6 C93 C94 C90 -20(3) . . . . ?
O6 C91 C90 C94 15(4) . . . . ?
O6 C94 C90 C91 -11(3) . . . . ?
C91 C94 C90 O6 11(3) . . . . ?
C94 C93 O6 C91 41(4) . . . . ?
C94 C93 O6 C90 14(2) . . . . ?
C94 O6 C91 C90 -10(2) . . . . ?
C94 C91 C90 O6 -15(4) . . . . ?
C90 O6 C91 C94 10(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.019(10)
2 -0.019(10)

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2153571'
loop_
_audit_author_name
_audit_author_address
'Qian-Cheng Luo'
;XJTU
China
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_audit_creation_date             2024-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C45 H67 Dy N5 O8 S2 Si2, C24 H20 B, 0.463[C4H8O], 0.25[C4H8O], 0.5[C4H8O]'
_chemical_formula_sum            'C69 H87 B Dy N5 O8 S2 Si2'
_chemical_formula_weight         1408.04
_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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 '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                   15.174(7)
_cell_length_b                   23.960(11)
_cell_length_c                   24.117(11)
_cell_angle_alpha                64.181(6)
_cell_angle_beta                 86.473(6)
_cell_angle_gamma                89.051(6)
_cell_volume                     7877(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.140
_cell_measurement_theta_min      2.443
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.7980.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            75190
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.145
_diffrn_reflns_theta_max         25.145
_diffrn_reflns_theta_min         1.596
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19417
_reflns_number_total             27889
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 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         0.917
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1789
_refine_ls_number_reflns         27889
_refine_ls_number_restraints     649
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+7.4715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1094
_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
2. Restrained distances
 C6-C8 = C6-C5 = C6-C7
 1.53 with sigma of 0.001
 C4-C2 = C2-C3 = C2-C1
 1.53 with sigma of 0.001
 C145-C2 = C2-C146 = C2-C147
 1.53 with sigma of 0.001
 C145-O4A
 2.36 with sigma of 0.01
 C146-O4A
 2.36 with sigma of 0.01
 C147-O4A
 2.36 with sigma of 0.01
 O7-C4
 2.36 with sigma of 0.01
 C3-O7
 2.36 with sigma of 0.01
 C1-O7
 2.36 with sigma of 0.01
 O2-C40
 2.36 with sigma of 0.01
 C41-O2
 2.36 with sigma of 0.01
 C38-O2
 2.36 with sigma of 0.01
 C41-C39 = C38-C39 = C40-C39
 1.53 with sigma of 0.001
 C150-O02K
 2.36 with sigma of 0.01
 C148-O02K
 2.36 with sigma of 0.01
 C149-O02K
 2.36 with sigma of 0.01
 C150-C39 = C148-C39 = C149-C39
 1.53 with sigma of 0.001
 C37-O1
 2.36 with sigma of 0.01
 C35-O1
 2.36 with sigma of 0.01
 C34-O1
 2.36 with sigma of 0.01
 C04R-O01Z
 2.36 with sigma of 0.01
 C0-O01Z
 2.36 with sigma of 0.01
 C37-C36 = C34-C36 = C35-C36
 1.53 with sigma of 0.001
 C04R-C36 = C36-C1A = C36-C0
 1.53 with sigma of 0.001
 C45-C42 \\sim C45-C151
 with sigma of 0.02
 C8-C5 \\sim C8-C7 \\sim C5-C7
 with sigma of 0.02
 C45-C43 \\sim C45-C139
 with sigma of 0.02
 C45-C44 \\sim C45-C144
 with sigma of 0.02
 O8-Si2 \\sim O02V-Si2
 with sigma of 0.02
 C8-C6 \\sim C141-C7A
 with sigma of 0.02
 C43-C45 \\sim C139-C45
 with sigma of 0.02
 C6-C7 \\sim C7A-C152
 with sigma of 0.02
 C44-C45 \\sim C144-C45
 with sigma of 0.02
 C42-C45 \\sim C151-C45
 with sigma of 0.02
 O8-C6 \\sim O02V-C7A
 with sigma of 0.02
 C6-C5 \\sim C7A-C140
 with sigma of 0.02
 O8-C8 \\sim O02V-C141
 with sigma of 0.04
 O8-C7 \\sim O02V-C152
 with sigma of 0.04
 O8-C5 \\sim O02V-C140
 with sigma of 0.04
 C139-C144 \\sim C139-C151 \\sim C144-C151
 with sigma of 0.02
 C8-C7 \\sim C141-C152
 with sigma of 0.04
 C8-C5 \\sim C141-C140
 with sigma of 0.04
 Si2-C6 \\sim Si2-C7A
 with sigma of 0.04
 C7-C5 \\sim C152-C140
 with sigma of 0.04
 C7A-C152 \\sim C6-C7
 with sigma of 0.02
 C7A-C141 \\sim C6-C8
 with sigma of 0.02
 C7A-C140 \\sim C6-C5
 with sigma of 0.02
 Si2-O02V \\sim Si2-O8
 with sigma of 0.02
 O02V-C7A \\sim O8-C6
 with sigma of 0.02
 C152-C140 \\sim C152-C141 \\sim C140-C141
 with sigma of 0.02
 C9-C10 \\sim C9-C142
 with sigma of 0.02
 C9-C12 \\sim C9-C143
 with sigma of 0.02
 C9-C11 \\sim C9-C153
 with sigma of 0.02
 C12-C9 \\sim C143-C9
 with sigma of 0.02
 C11-C9 \\sim C153-C9
 with sigma of 0.02
 C10-C9 \\sim C142-C9
 with sigma of 0.02
 C9-O6 \\sim C9-O03X
 with sigma of 0.02
 O6-Si2 \\sim O03X-Si2
 with sigma of 0.02
 Si2-O03X \\sim Si2-O6
 with sigma of 0.02
 C11-C10 \\sim C11-C12 \\sim C10-C12
 with sigma of 0.02
 C153-C142 \\sim C153-C143 \\sim C142-C143
 with sigma of 0.02
 O03X-C9 \\sim O6-C9
 with sigma of 0.02
 C4-C2 \\sim C145-C2
 with sigma of 0.02
 C3-C2 \\sim C146-C2
 with sigma of 0.02
 C2-C1 \\sim C2-C147
 with sigma of 0.02
 C2-C3 \\sim C2-C146
 with sigma of 0.02
 C145-C2 \\sim C4-C2
 with sigma of 0.02
 O7-C2 \\sim O4A-C2
 with sigma of 0.02
 C4-C3 \\sim C4-C1 \\sim C3-C1
 with sigma of 0.02
 C145-C146 \\sim C145-C147 \\sim C146-C147
 with sigma of 0.02
 Si2-O7 \\sim Si2-O4A
 with sigma of 0.02
 O4A-C2 \\sim O7-C2
 with sigma of 0.02
 C39-C41 \\sim C39-C148
 with sigma of 0.02
 C39-C38 \\sim C39-C150
 with sigma of 0.02
 C39-C40 \\sim C39-C149
 with sigma of 0.02
 C149-C39 \\sim C40-C39
 with sigma of 0.02
 C41-C39 \\sim C148-C39
 with sigma of 0.02
 C38-C39 \\sim C150-C39
 with sigma of 0.02
 Si1-O2 \\sim Si1-O02K
 with sigma of 0.02
 O2-C39 \\sim O02K-C39
 with sigma of 0.02
 C36-C37 \\sim C36-C1A
 with sigma of 0.02
 C36-C35 \\sim C36-C0
 with sigma of 0.02
 C36-C34 \\sim C36-C04R
 with sigma of 0.02
 C34-C36 \\sim C04R-C36
 with sigma of 0.02
 C36-C0 \\sim C35-C36
 with sigma of 0.02
 C37-C36 \\sim C36-C1A
 with sigma of 0.02
 C148-C149 \\sim C148-C150 \\sim C149-C150
 with sigma of 0.02
 O1-C36 \\sim O01Z-C36
 with sigma of 0.02
 Si1-O1 \\sim Si1-O01Z
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C43 \\sim C44 \\sim C42: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C139 \\sim C144 \\sim C151: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C7 \\sim O8 \\sim C6 \\sim C5 \\sim C8: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C152 \\sim C141 \\sim C7A \\sim C140 \\sim O02V: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C9 \\sim C11 \\sim C10 \\sim O6 \\sim C12: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C9 \\sim C142 \\sim C143 \\sim C153 \\sim O03X: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C4 \\sim O7 \\sim C3 \\sim C2 \\sim C1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C2 \\sim O4A \\sim C147 \\sim C146 \\sim C145: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim C39 \\sim C41 \\sim C38 \\sim C40: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C39 \\sim C148 \\sim C150 \\sim C149 \\sim O02K: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O1 \\sim C36 \\sim C37 \\sim C35 \\sim C34: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C36 \\sim O01Z \\sim C0 \\sim C1A \\sim C04R: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C139) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C151) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C7A) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(O02V)
\\sim Ueq, Uanis(C140) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O03X) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(C153)
\\sim Ueq, Uanis(C143) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C2) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C145)
\\sim Ueq, Uanis(C146) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(O02K) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C149)
\\sim Ueq, Uanis(C148) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(O01Z) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C04R) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C150) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C140) = Uanis(C5)
Uanis(C8) = Uanis(C141)
Uanis(C150) = Uanis(C41)
Uanis(C43) = Uanis(C139)
Uanis(C151) = Uanis(C42)
Uanis(C144) = Uanis(C44)
4. Others
 Sof(C7A)=Sof(O02V)=Sof(C152)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C141)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C140)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(1)
 Sof(O8)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C5)=Sof(H5D)=Sof(H5E)=Sof(H5F)=FVAR(1)
 Sof(O03X)=Sof(C142)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C143)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C153)=Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(2)
 Sof(O6)=Sof(C10)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C12)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C11)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=FVAR(2)
 Sof(O4A)=Sof(C145)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C147)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=Sof(C146)=Sof(H22A)=Sof(H22B)=Sof(H22C)=1-FVAR(3)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(O7)=Sof(C3)=Sof(H3D)=Sof(H3E)=Sof(H3F)=
 Sof(C1)=Sof(H1D)=Sof(H1E)=Sof(H1F)=FVAR(3)
 Sof(O02K)=Sof(C148)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C150)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=Sof(C149)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-FVAR(4)
 Sof(O2)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(4)
 Sof(O01Z)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C04R)=Sof(H04Y)=Sof(HW)=Sof(HX)=1-FVAR(5)
 Sof(O1)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(5)
 Sof(C139)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C151)=Sof(H3A)=Sof(H3B)=Sof(H3C)=
 Sof(C144)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(6)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(6)
5.a Riding coordinates:
 C37(H37A,H37B,H37C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C38(H38A,H38B,
 H38C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C34(H34A,H34B,H34C), C44(H44A,
 H44B,H44C), C10(H10P,H10Q,H10R), C4(H4A,H4B,H4C), C12(H12D,H12E,H12F), C3(H3D,
 H3E,H3F), C11(H11P,H11Q,H11R), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C1(H1D,H1E,
 H1F), C5(H5D,H5E,H5F), C40(H40A,H40B,H40C), C152(H5A,H5B,H5C), C141(H12A,H12B,
 H12C), C140(H11A,H11B,H11C), C142(H13A,H13B,H13C), C143(H14A,H14B,H14C),
 C153(H6A,H6B,H6C), C145(H21A,H21B,H21C), C147(H23A,H23B,H23C), C146(H22A,H22B,
 H22C), C148(H24A,H24B,H24C), C150(H26A,H26B,H26C), C149(H25A,H25B,H25C),
 C0(H0A,H0B,H0C), C1A(H1AA,H1AB,H1AC), C04R(H04Y,HW,HX), C139(H1A,H1B,H1C),
 C151(H3A,H3B,H3C), C144(H2A,H2B,H2C)
5.b Aromatic/amide H refined with riding coordinates:
 C58(H58), C65(H65), C96(H96), C69(H69), C93(H93), C99(H99), C100(H100),
 C50(H50), C134(H134), C132(H132), C25(H25), C59(H59), C138(H138), C122(H122),
 C92(H92), C91(H91), C126(H126), C67(H67), C26(H26), C135(H135), C57(H57),
 C62(H62), C123(H123), C60(H60), C32(H32), C128(H128), C19(H19), C66(H66),
 C101(H101), C137(H137), C53(H53), C88(H88), C48(H48), C102(H102), C136(H136),
 C13(H13), C129(H129), C68(H68), C124(H124), C31(H31), C82(H82), C30(H30),
 C47(H47), C27(H27), C120(H120), C83(H83), C29(H29), C131(H131), C116(H116),
 C85(H85), C54(H54), C125(H125), C55(H55), C61(H61), C56(H56), C130(H130),
 C51(H51), C28(H28), C18(H18), C17(H17), C22(H22), C84(H84), C46(H46),
 C117(H117), C118(H118), C119(H119)
5.c Idealised Me refined as rotating group:
 C113(H11D,H11E,H11F), C73(H73A,H73B,H73C), C109(H10A,H10B,H10C), C114(H11G,
 H11H,H11I), C110(H11J,H11K,H11L), C81(H81A,H81B,H81C), C80(H80A,H80B,H80C),
 C112(H11M,H11N,H11O), C108(H10D,H10E,H10F), C78(H78A,H78B,H78C), C70(H70A,H70B,
 H70C), C74(H74A,H74B,H74C), C72(H72A,H72B,H72C), C103(H10G,H10H,H10I),
 C106(H10J,H10K,H10L), C77(H77A,H77B,H77C), C76(H76A,H76B,H76C), C105(H10M,H10N,
 H10O)
;
_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
Dy2 Dy 0.48647(2) 0.27492(2) 0.66320(2) 0.02878(6) Uani 1 1 d . . . . .
Dy1 Dy 1.02264(2) 0.76300(2) 0.82944(2) 0.03067(6) Uani 1 1 d . . . . .
S4 S 0.37705(8) 0.42943(6) 0.73546(6) 0.0406(3) Uani 1 1 d . . . . .
Si4 Si 0.48011(8) 0.33713(6) 0.49548(6) 0.0318(3) Uani 1 1 d . . . . .
Si3 Si 0.41792(9) 0.17698(6) 0.81844(6) 0.0377(3) Uani 1 1 d . . . . .
S2 S 1.11453(10) 0.95091(6) 0.64285(6) 0.0534(4) Uani 1 1 d . . . . .
S1 S 1.03171(11) 0.81124(7) 1.00821(6) 0.0546(4) Uani 1 1 d . . . . .
S3 S 0.80747(8) 0.25317(8) 0.69475(7) 0.0564(4) Uani 1 1 d . . . . .
Si1 Si 1.24935(9) 0.73157(8) 0.85820(8) 0.0533(4) Uani 1 1 d D . . . .
O14 O 0.49806(19) 0.32142(15) 0.56513(14) 0.0383(8) Uani 1 1 d . . . . .
O13 O 0.4542(2) 0.27287(14) 0.49217(14) 0.0384(8) Uani 1 1 d . . . . .
O16 O 0.3966(2) 0.38243(14) 0.46784(15) 0.0394(8) Uani 1 1 d . . . . .
O15 O 0.5656(2) 0.37099(14) 0.44771(14) 0.0395(8) Uani 1 1 d . . . . .
O4 O 1.1518(2) 0.72627(16) 0.84224(15) 0.0469(9) Uani 1 1 d . . . . .
O11 O 0.4370(2) 0.20036(15) 0.74635(15) 0.0443(8) Uani 1 1 d . . . . .
O12 O 0.4836(2) 0.21771(16) 0.83813(15) 0.0489(9) Uani 1 1 d . . . . .
N9 N 0.4107(2) 0.35211(16) 0.69067(15) 0.0277(8) Uani 1 1 d . . . . .
O5 O 0.8848(2) 0.77513(17) 0.82143(15) 0.0495(9) Uani 1 1 d . . . . .
O10 O 0.3185(2) 0.19150(16) 0.83875(16) 0.0518(9) Uani 1 1 d . . . . .
O9 O 0.4315(2) 0.10263(16) 0.85814(16) 0.0548(10) Uani 1 1 d . . . . .
N2 N 1.0178(2) 0.77056(17) 0.92773(16) 0.0342(9) Uani 1 1 d . . . . .
N8 N 0.5818(2) 0.33858(17) 0.70329(15) 0.0296(8) Uani 1 1 d . . . . .
N3 N 1.0588(2) 0.86989(17) 0.82509(16) 0.0336(9) Uani 1 1 d . . . . .
N10 N 0.3215(2) 0.29189(16) 0.64163(16) 0.0314(8) Uani 1 1 d . . . . .
N7 N 0.6446(2) 0.24871(17) 0.67648(16) 0.0318(9) Uani 1 1 d . . . . .
N4 N 1.0633(2) 0.84667(17) 0.72806(16) 0.0336(9) Uani 1 1 d . . . . .
N6 N 0.5429(2) 0.18089(18) 0.64215(17) 0.0355(9) Uani 1 1 d . . . . .
N5 N 1.0277(3) 0.73319(19) 0.73667(17) 0.0390(9) Uani 1 1 d . . . . .
O3 O 1.2575(2) 0.79550(19) 0.8647(2) 0.0688(12) Uani 1 1 d . . . . .
C64 C 0.9329(3) 0.3681(2) 0.79960(19) 0.0298(10) Uani 1 1 d . . . . .
N1 N 0.9764(2) 0.66268(19) 0.92716(17) 0.0383(9) Uani 1 1 d . . . . .
C121 C -0.0705(3) 0.1186(2) 0.54417(19) 0.0318(10) Uani 1 1 d . . . . .
C97 C 0.3206(3) 0.36078(19) 0.68901(18) 0.0275(9) Uani 1 1 d . . . . .
C98 C 0.2718(3) 0.32830(19) 0.66114(18) 0.0271(9) Uani 1 1 d . . . . .
C58 C 1.0892(3) 0.4843(2) 0.6569(2) 0.0346(11) Uani 1 1 d . . . . .
H58 H 1.123080 0.502651 0.676664 0.041 Uiso 1 1 calc R U . . .
C49 C 0.9226(3) 0.4902(2) 0.7607(2) 0.0315(10) Uani 1 1 d . . . . .
C65 C 0.8618(3) 0.3606(2) 0.8426(2) 0.0334(10) Uani 1 1 d . . . . .
H65 H 0.843944 0.395246 0.849671 0.040 Uiso 1 1 calc R U . . .
C96 C 0.2913(3) 0.4013(2) 0.7113(2) 0.0364(11) Uani 1 1 d . . . . .
H96 H 0.231318 0.412669 0.713362 0.044 Uiso 1 1 calc R U . . .
C69 C 0.9550(3) 0.3136(2) 0.7937(2) 0.0359(11) Uani 1 1 d . . . . .
H69 H 1.003645 0.315269 0.766263 0.043 Uiso 1 1 calc R U . . .
C63 C 1.0169(3) 0.4464(2) 0.69022(19) 0.0304(10) Uani 1 1 d . . . . .
C20 C 1.0573(3) 0.8783(2) 0.8770(2) 0.0392(11) Uani 1 1 d . . . . .
C93 C 0.5925(3) 0.4139(2) 0.7430(2) 0.0345(11) Uani 1 1 d . . . . .
H93 H 0.564330 0.443335 0.754604 0.041 Uiso 1 1 calc R U . . .
C127 C 0.0106(3) 0.2274(2) 0.5279(2) 0.0312(10) Uani 1 1 d . . . . .
C33 C 1.0548(3) 0.7764(2) 0.6804(2) 0.0345(11) Uani 1 1 d . . . . .
C24 C 0.9759(3) 0.6620(2) 0.98356(19) 0.0309(10) Uani 1 1 d . . . . .
C95 C 0.4490(3) 0.3850(2) 0.71404(19) 0.0308(10) Uani 1 1 d . . . . .
C94 C 0.5446(3) 0.3802(2) 0.72044(19) 0.0311(10) Uani 1 1 d . . . . .
C99 C 0.1818(3) 0.3369(2) 0.6516(2) 0.0347(11) Uani 1 1 d . . . . .
H99 H 0.147737 0.361618 0.666644 0.042 Uiso 1 1 calc R U . . .
C100 C 0.1432(3) 0.3085(2) 0.6196(2) 0.0411(12) Uani 1 1 d . . . . .
H100 H 0.082070 0.313500 0.612535 0.049 Uiso 1 1 calc R U . . .
C133 C 0.1037(3) 0.12152(19) 0.56647(19) 0.0291(10) Uani 1 1 d . . . . .
C90 C 0.6693(3) 0.3284(2) 0.70938(19) 0.0325(10) Uani 1 1 d . . . . .
C50 C 0.8691(3) 0.5232(2) 0.7117(2) 0.0380(11) Uani 1 1 d . . . . .
H50 H 0.874658 0.515486 0.676234 0.046 Uiso 1 1 calc R U . . .
C134 C 0.1635(3) 0.1096(2) 0.6122(2) 0.0347(11) Uani 1 1 d . . . . .
H134 H 0.145409 0.117149 0.646765 0.042 Uiso 1 1 calc R U . . .
C52 C 1.0788(3) 0.4312(2) 0.79753(19) 0.0328(10) Uani 1 1 d . . . . .
C132 C 0.0791(3) 0.2562(2) 0.4829(2) 0.0382(11) Uani 1 1 d . . . . .
H132 H 0.121670 0.231325 0.473917 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9541(3) 0.6078(2) 1.0373(2) 0.0452(13) Uani 1 1 d . . . . .
H25 H 0.957080 0.607106 1.076816 0.054 Uiso 1 1 calc R U . . .
C59 C 1.1134(3) 0.4962(2) 0.5963(2) 0.0376(11) Uani 1 1 d . . . . .
H59 H 1.163208 0.522026 0.575560 0.045 Uiso 1 1 calc R U . . .
C138 C 0.1364(3) 0.1092(2) 0.5171(2) 0.0351(11) Uani 1 1 d . . . . .
H138 H 0.099047 0.116260 0.484536 0.042 Uiso 1 1 calc R U . . .
C122 C -0.0636(3) 0.0585(2) 0.5493(2) 0.0398(12) Uani 1 1 d . . . . .
H122 H -0.009345 0.037511 0.561138 0.048 Uiso 1 1 calc R U . . .
C87 C 0.6855(3) 0.2021(2) 0.6657(2) 0.0360(11) Uani 1 1 d . . . . .
C14 C 1.0716(3) 0.8392(2) 0.67417(19) 0.0370(11) Uani 1 1 d . . . . .
C92 C 0.6824(3) 0.4036(2) 0.7482(2) 0.0397(12) Uani 1 1 d . . . . .
H92 H 0.716952 0.426386 0.762978 0.048 Uiso 1 1 calc R U . . .
C91 C 0.7217(3) 0.3601(2) 0.7319(2) 0.0378(11) Uani 1 1 d . . . . .
H91 H 0.783023 0.352023 0.735887 0.045 Uiso 1 1 calc R U . . .
C115 C -0.0251(3) 0.1322(2) 0.6419(2) 0.0357(11) Uani 1 1 d . . . . .
C126 C -0.1513(3) 0.1475(2) 0.5242(2) 0.0390(11) Uani 1 1 d . . . . .
H126 H -0.159139 0.189089 0.518454 0.047 Uiso 1 1 calc R U . . .
C79 C 0.2348(3) 0.1647(2) 0.8400(2) 0.0461(13) Uani 1 1 d . . . . .
C86 C 0.6278(3) 0.1632(2) 0.6493(2) 0.0363(11) Uani 1 1 d . . . . .
C21 C 1.0355(3) 0.8210(2) 0.9332(2) 0.0381(11) Uani 1 1 d . . . . .
O1 O 1.2634(3) 0.6782(2) 0.9327(2) 0.0486(16) Uani 0.688(7) 1 d D U P A 1
C67 C 0.8393(3) 0.2530(2) 0.8669(2) 0.0419(12) Uani 1 1 d . . . . .
H67 H 0.807531 0.215134 0.888911 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9285(4) 0.5560(2) 1.0320(2) 0.0496(13) Uani 1 1 d . . . . .
H26 H 0.912282 0.519350 1.068004 0.059 Uiso 1 1 calc R U . . .
C111 C 0.4168(3) 0.2623(2) 0.4437(2) 0.0454(12) Uani 1 1 d . . . . .
C135 C 0.2488(3) 0.0872(2) 0.6095(2) 0.0395(12) Uani 1 1 d . . . . .
H135 H 0.287100 0.079972 0.641564 0.047 Uiso 1 1 calc R U . . .
C57 C 1.1250(3) 0.3757(2) 0.8287(2) 0.0390(11) Uani 1 1 d . . . . .
H57 H 1.101746 0.338509 0.830156 0.047 Uiso 1 1 calc R U . . .
C62 C 0.9697(3) 0.4228(2) 0.6568(2) 0.0359(11) Uani 1 1 d . . . . .
H62 H 0.919711 0.396976 0.676957 0.043 Uiso 1 1 calc R U . . .
C23 C 1.0004(3) 0.7203(2) 0.9844(2) 0.0387(11) Uani 1 1 d . . . . .
C123 C -0.1319(3) 0.0274(2) 0.5379(2) 0.0473(13) Uani 1 1 d . . . . .
H123 H -0.124161 -0.013796 0.542550 0.057 Uiso 1 1 calc R U . . .
C60 C 1.0655(3) 0.4708(2) 0.5661(2) 0.0431(12) Uani 1 1 d . . . . .
H60 H 1.082932 0.478039 0.525014 0.052 Uiso 1 1 calc R U . . .
C32 C 1.0677(3) 0.7622(3) 0.6304(2) 0.0482(13) Uani 1 1 d . . . . .
H32 H 1.087090 0.793453 0.591073 0.058 Uiso 1 1 calc R U . . .
C128 C -0.0511(3) 0.2675(2) 0.5367(2) 0.0398(11) Uani 1 1 d . . . . .
H128 H -0.099740 0.250285 0.565867 0.048 Uiso 1 1 calc R U . . .
C19 C 1.0759(4) 0.9351(2) 0.8763(3) 0.0536(14) Uani 1 1 d . . . . .
H19 H 1.074818 0.939487 0.913653 0.064 Uiso 1 1 calc R U . . .
C66 C 0.8164(3) 0.3049(2) 0.8752(2) 0.0397(12) Uani 1 1 d . . . . .
H66 H 0.768804 0.302406 0.903731 0.048 Uiso 1 1 calc R U . . .
C101 C 0.1943(3) 0.2730(2) 0.5982(2) 0.0446(12) Uani 1 1 d . . . . .
H101 H 0.169224 0.253905 0.575533 0.053 Uiso 1 1 calc R U . . .
C137 C 0.2207(3) 0.0872(2) 0.5137(2) 0.0418(12) Uani 1 1 d . . . . .
H137 H 0.239749 0.080042 0.479091 0.050 Uiso 1 1 calc R U . . .
C53 C 1.1195(3) 0.4837(2) 0.7961(2) 0.0428(12) Uani 1 1 d . . . . .
H53 H 1.091942 0.522713 0.775453 0.051 Uiso 1 1 calc R U . . .
C88 C 0.7733(3) 0.1982(3) 0.6730(2) 0.0516(14) Uani 1 1 d . . . . .
H88 H 0.810983 0.169058 0.666925 0.062 Uiso 1 1 calc R U . . .
C48 C 0.9102(3) 0.5051(2) 0.8114(2) 0.0386(11) Uani 1 1 d . . . . .
H48 H 0.945047 0.484532 0.845873 0.046 Uiso 1 1 calc R U . . .
C102 C 0.2820(3) 0.2657(2) 0.6104(2) 0.0376(11) Uani 1 1 d . . . . .
H102 H 0.316577 0.240762 0.595999 0.045 Uiso 1 1 calc R U . . .
C136 C 0.2768(3) 0.0756(2) 0.5600(2) 0.0447(13) Uani 1 1 d . . . . .
H136 H 0.334171 0.059756 0.558040 0.054 Uiso 1 1 calc R U . . .
O2 O 1.3257(3) 0.7163(3) 0.8178(2) 0.0600(18) Uani 0.715(7) 1 d D U P A 1
C13 C 1.0977(3) 0.8915(2) 0.6235(2) 0.0474(13) Uani 1 1 d . . . . .
H13 H 1.105525 0.894572 0.582833 0.057 Uiso 1 1 calc R U . . .
C129 C -0.0432(4) 0.3319(2) 0.5039(3) 0.0494(14) Uani 1 1 d . . . . .
H129 H -0.086368 0.357527 0.511184 0.059 Uiso 1 1 calc R U . . .
C104 C 0.3742(3) 0.4441(2) 0.4596(2) 0.0418(12) Uani 1 1 d . . . . .
C68 C 0.9101(3) 0.2573(2) 0.8256(2) 0.0439(12) Uani 1 1 d . . . . .
H68 H 0.927520 0.222195 0.819230 0.053 Uiso 1 1 calc R U . . .
C124 C -0.2108(3) 0.0571(3) 0.5200(2) 0.0493(14) Uani 1 1 d . . . . .
H124 H -0.258455 0.036361 0.512798 0.059 Uiso 1 1 calc R U . . .
C89 C 0.7011(3) 0.2788(2) 0.6933(2) 0.0359(11) Uani 1 1 d . . . . .
C31 C 1.0525(4) 0.7028(3) 0.6381(2) 0.0530(14) Uani 1 1 d . . . . .
H31 H 1.062482 0.692515 0.604406 0.064 Uiso 1 1 calc R U . . .
C82 C 0.4881(3) 0.1460(2) 0.6284(2) 0.0449(12) Uani 1 1 d . . . . .
H82 H 0.427865 0.157675 0.623656 0.054 Uiso 1 1 calc R U . . .
C107 C 0.6576(3) 0.3562(2) 0.4538(2) 0.0451(13) Uani 1 1 d . . . . .
C30 C 1.0224(4) 0.6580(3) 0.6958(2) 0.0496(13) Uani 1 1 d . . . . .
H30 H 1.009914 0.616639 0.702779 0.059 Uiso 1 1 calc R U . . .
O8 O 0.7262(9) 0.8218(5) 0.7823(5) 0.059(3) Uani 0.449(7) 1 d D U P B 1
C47 C 0.8497(3) 0.5483(2) 0.8131(2) 0.0464(13) Uani 1 1 d . . . . .
H47 H 0.843246 0.556401 0.848321 0.056 Uiso 1 1 calc R U . . .
C27 C 0.9262(3) 0.5568(3) 0.9745(2) 0.0507(14) Uani 1 1 d . . . . .
H27 H 0.908097 0.521407 0.969786 0.061 Uiso 1 1 calc R U . . .
C120 C -0.0740(3) 0.0787(3) 0.6801(2) 0.0516(14) Uani 1 1 d . . . . .
H120 H -0.093204 0.052122 0.663276 0.062 Uiso 1 1 calc R U . . .
C83 C 0.5138(3) 0.0943(3) 0.6207(3) 0.0530(14) Uani 1 1 d . . . . .
H83 H 0.472622 0.071520 0.610279 0.064 Uiso 1 1 calc R U . . .
C16 C 1.0812(3) 0.9192(2) 0.7706(2) 0.0395(11) Uani 1 1 d . . . . .
C29 C 1.0118(4) 0.6765(3) 0.7419(2) 0.0517(14) Uani 1 1 d . . . . .
H29 H 0.991191 0.646153 0.781425 0.062 Uiso 1 1 calc R U . . .
C113 C 0.3165(3) 0.2580(3) 0.4562(3) 0.0578(15) Uani 1 1 d . . . . .
H11D H 0.294472 0.297218 0.454842 0.087 Uiso 1 1 calc R U . . .
H11E H 0.301575 0.224274 0.497143 0.087 Uiso 1 1 calc R U . . .
H11F H 0.289078 0.249619 0.424822 0.087 Uiso 1 1 calc R U . . .
C15 C 1.0837(3) 0.9031(2) 0.7186(2) 0.0375(11) Uani 1 1 d . . . . .
C131 C 0.0861(3) 0.3205(2) 0.4512(2) 0.0470(13) Uani 1 1 d . . . . .
H131 H 0.133995 0.338464 0.421559 0.056 Uiso 1 1 calc R U . . .
C116 C 0.0014(3) 0.1683(3) 0.6709(2) 0.0513(14) Uani 1 1 d . . . . .
H116 H 0.034760 0.205138 0.646914 0.062 Uiso 1 1 calc R U . . .
C85 C 0.6596(3) 0.1114(2) 0.6430(2) 0.0464(13) Uani 1 1 d . . . . .
H85 H 0.719844 0.100154 0.648392 0.056 Uiso 1 1 calc R U . . .
C54 C 1.1982(3) 0.4818(3) 0.8235(2) 0.0543(15) Uani 1 1 d . . . . .
H54 H 1.223454 0.519102 0.820536 0.065 Uiso 1 1 calc R U . . .
C125 C -0.2201(3) 0.1174(3) 0.5125(2) 0.0480(13) Uani 1 1 d . . . . .
H125 H -0.273950 0.138414 0.499198 0.058 Uiso 1 1 calc R U . . .
C55 C 1.2399(3) 0.4264(3) 0.8548(2) 0.0575(16) Uani 1 1 d . . . . .
H55 H 1.293016 0.424817 0.874298 0.069 Uiso 1 1 calc R U . . .
B2 B 0.0043(3) 0.1503(3) 0.5687(2) 0.0320(12) Uani 1 1 d . . . . .
C61 C 0.9921(3) 0.4350(2) 0.5959(2) 0.0412(12) Uani 1 1 d . . . . .
H61 H 0.957005 0.418669 0.574971 0.049 Uiso 1 1 calc R U . . .
C56 C 1.2027(3) 0.3727(3) 0.8572(2) 0.0521(14) Uani 1 1 d . . . . .
H56 H 1.230498 0.333932 0.878381 0.062 Uiso 1 1 calc R U . . .
C130 C 0.0257(4) 0.3587(2) 0.4615(3) 0.0520(14) Uani 1 1 d . . . . .
H130 H 0.031547 0.402537 0.439757 0.062 Uiso 1 1 calc R U . . .
C51 C 0.8083(3) 0.5667(2) 0.7129(3) 0.0498(13) Uani 1 1 d . . . . .
H51 H 0.773066 0.587809 0.678691 0.060 Uiso 1 1 calc R U . . .
B1 B 0.9880(3) 0.4342(2) 0.7620(2) 0.0297(11) Uani 1 1 d . . . . .
C28 C 0.9513(3) 0.6114(2) 0.9242(2) 0.0490(13) Uani 1 1 d . . . . .
H28 H 0.950598 0.612259 0.884474 0.059 Uiso 1 1 calc R U . . .
C71 C 0.4921(3) 0.2225(3) 0.8949(2) 0.0486(13) Uani 1 1 d . . . . .
C18 C 1.0961(4) 0.9848(3) 0.8206(3) 0.0614(16) Uani 1 1 d . . . . .
H18 H 1.107091 1.024408 0.818895 0.074 Uiso 1 1 calc R U . . .
C17 C 1.1002(4) 0.9769(2) 0.7669(2) 0.0524(14) Uani 1 1 d . . . . .
H17 H 1.115839 1.010645 0.728247 0.063 Uiso 1 1 calc R U . . .
C22 C 1.0044(3) 0.7353(3) 1.0330(2) 0.0488(13) Uani 1 1 d . . . . .
H22 H 0.993416 0.706852 1.075123 0.059 Uiso 1 1 calc R U . . .
C84 C 0.6008(4) 0.0764(3) 0.6285(3) 0.0546(14) Uani 1 1 d . . . . .
H84 H 0.620353 0.040685 0.623982 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7989(3) 0.5794(2) 0.7636(3) 0.0537(15) Uani 1 1 d . . . . .
H46 H 0.757744 0.609422 0.764276 0.064 Uiso 1 1 calc R U . . .
C73 C 0.4766(4) 0.1605(3) 0.9512(2) 0.0622(16) Uani 1 1 d . . . . .
H73A H 0.517551 0.129815 0.948062 0.093 Uiso 1 1 calc R U . . .
H73B H 0.415683 0.146427 0.953106 0.093 Uiso 1 1 calc R U . . .
H73C H 0.486449 0.165336 0.988657 0.093 Uiso 1 1 calc R U . . .
C109 C 0.6927(3) 0.3734(3) 0.5025(3) 0.0658(17) Uani 1 1 d . . . . .
H10A H 0.687267 0.418231 0.488973 0.099 Uiso 1 1 calc R U . . .
H10B H 0.754864 0.361824 0.507970 0.099 Uiso 1 1 calc R U . . .
H10C H 0.658300 0.351316 0.541764 0.099 Uiso 1 1 calc R U . . .
C114 C 0.4413(4) 0.3143(3) 0.3799(2) 0.0586(15) Uani 1 1 d . . . . .
H11G H 0.415298 0.305430 0.348369 0.088 Uiso 1 1 calc R U . . .
H11H H 0.505695 0.317077 0.372782 0.088 Uiso 1 1 calc R U . . .
H11I H 0.418663 0.353675 0.377756 0.088 Uiso 1 1 calc R U . . .
C9 C 0.6821(4) 0.6755(3) 0.9054(3) 0.0612(14) Uani 1 1 d D U . . .
C36 C 1.2759(3) 0.6145(3) 0.9579(2) 0.0684(16) Uani 1 1 d D U . . .
C75 C 0.4915(4) 0.0600(3) 0.8475(3) 0.0653(18) Uani 1 1 d . . . . .
C110 C 0.7026(4) 0.3956(3) 0.3913(3) 0.0672(17) Uani 1 1 d . . . . .
H11J H 0.678705 0.384948 0.360276 0.101 Uiso 1 1 calc R U . . .
H11K H 0.766204 0.387933 0.392751 0.101 Uiso 1 1 calc R U . . .
H11L H 0.691911 0.439495 0.380481 0.101 Uiso 1 1 calc R U . . .
C81 C 0.1679(4) 0.2137(3) 0.8379(3) 0.078(2) Uani 1 1 d . . . . .
H81A H 0.176243 0.250561 0.798416 0.118 Uiso 1 1 calc R U . . .
H81B H 0.176536 0.224828 0.871777 0.118 Uiso 1 1 calc R U . . .
H81C H 0.107977 0.197069 0.842195 0.118 Uiso 1 1 calc R U . . .
O6 O 0.7339(6) 0.7317(4) 0.8959(4) 0.058(3) Uani 0.441(8) 1 d D U P B 1
C80 C 0.2283(4) 0.1521(3) 0.7828(3) 0.0653(17) Uani 1 1 d . . . . .
H80A H 0.169167 0.136220 0.783025 0.098 Uiso 1 1 calc R U . . .
H80B H 0.272452 0.121472 0.783678 0.098 Uiso 1 1 calc R U . . .
H80C H 0.239270 0.190819 0.745285 0.098 Uiso 1 1 calc R U . . .
C112 C 0.4525(4) 0.2007(3) 0.4489(3) 0.0625(16) Uani 1 1 d . . . . .
H11M H 0.437829 0.168215 0.490590 0.094 Uiso 1 1 calc R U . . .
H11N H 0.516761 0.203854 0.441025 0.094 Uiso 1 1 calc R U . . .
H11O H 0.425905 0.190138 0.418641 0.094 Uiso 1 1 calc R U . . .
C117 C -0.0184(4) 0.1531(4) 0.7325(3) 0.073(2) Uani 1 1 d . . . . .
H117 H 0.001457 0.178829 0.750194 0.088 Uiso 1 1 calc R U . . .
C108 C 0.6722(4) 0.2878(3) 0.4717(3) 0.075(2) Uani 1 1 d . . . . .
H10D H 0.643051 0.263053 0.512406 0.113 Uiso 1 1 calc R U . . .
H10E H 0.735612 0.279384 0.472935 0.113 Uiso 1 1 calc R U . . .
H10F H 0.647226 0.276828 0.441128 0.113 Uiso 1 1 calc R U . . .
C78 C 0.2215(4) 0.1060(3) 0.8993(3) 0.082(2) Uani 1 1 d . . . . .
H78A H 0.224534 0.115734 0.934569 0.122 Uiso 1 1 calc R U . . .
H78B H 0.267788 0.076353 0.900910 0.122 Uiso 1 1 calc R U . . .
H78C H 0.163558 0.087721 0.900766 0.122 Uiso 1 1 calc R U . . .
C118 C -0.0675(5) 0.1002(5) 0.7681(3) 0.095(3) Uani 1 1 d . . . . .
H118 H -0.081934 0.089281 0.810511 0.114 Uiso 1 1 calc R U . . .
C70 C 0.5864(4) 0.2440(4) 0.8918(3) 0.095(3) Uani 1 1 d . . . . .
H70A H 0.597494 0.246674 0.930177 0.142 Uiso 1 1 calc R U . . .
H70B H 0.595511 0.284920 0.856864 0.142 Uiso 1 1 calc R U . . .
H70C H 0.627039 0.214352 0.886351 0.142 Uiso 1 1 calc R U . . .
C45 C 1.3240(4) 0.8222(3) 0.8857(4) 0.079(2) Uani 1 1 d D . . . .
C37 C 1.3753(4) 0.6025(6) 0.9587(8) 0.077(4) Uani 0.688(7) 1 d D U P A 1
H37A H 1.401312 0.622426 0.917311 0.116 Uiso 0.688(7) 1 d R U P A 1
H37B H 1.385252 0.558626 0.975251 0.116 Uiso 0.688(7) 1 d R U P A 1
H37C H 1.401612 0.618786 0.983781 0.116 Uiso 0.688(7) 1 d R U P A 1
C119 C -0.0954(5) 0.0634(4) 0.7422(3) 0.087(2) Uani 1 1 d . . . . .
H119 H -0.129571 0.027104 0.766612 0.105 Uiso 1 1 calc R U . . .
C74 C 0.5819(4) 0.0894(4) 0.8277(3) 0.097(3) Uani 1 1 d . . . . .
H74A H 0.623648 0.059417 0.824050 0.145 Uiso 1 1 calc R U . . .
H74B H 0.601100 0.102371 0.858441 0.145 Uiso 1 1 calc R U . . .
H74C H 0.579725 0.125733 0.787676 0.145 Uiso 1 1 calc R U . . .
C72 C 0.4286(5) 0.2709(3) 0.8980(3) 0.084(2) Uani 1 1 d . . . . .
H72A H 0.367871 0.258220 0.896919 0.125 Uiso 1 1 calc R U . . .
H72B H 0.441818 0.310942 0.862664 0.125 Uiso 1 1 calc R U . . .
H72C H 0.435081 0.274682 0.936381 0.125 Uiso 1 1 calc R U . . .
C35 C 1.2223(9) 0.5871(4) 0.9239(5) 0.075(4) Uani 0.688(7) 1 d D U P A 1
H35A H 1.161951 0.599696 0.924085 0.113 Uiso 0.688(7) 1 d R U P A 1
H35B H 1.225051 0.542636 0.944285 0.113 Uiso 0.688(7) 1 d R U P A 1
H35C H 1.245931 0.601556 0.882005 0.113 Uiso 0.688(7) 1 d R U P A 1
C39 C 1.3340(3) 0.7408(3) 0.7486(3) 0.0865(19) Uani 1 1 d D U . . .
C103 C 0.3491(6) 0.4432(3) 0.5201(3) 0.105(3) Uani 1 1 d . . . . .
H10G H 0.302212 0.412243 0.541207 0.158 Uiso 1 1 calc R U . . .
H10H H 0.327865 0.484213 0.514053 0.158 Uiso 1 1 calc R U . . .
H10I H 0.400647 0.432599 0.545217 0.158 Uiso 1 1 calc R U . . .
C106 C 0.4491(5) 0.4888(3) 0.4265(3) 0.087(2) Uani 1 1 d . . . . .
H10J H 0.500080 0.477450 0.452168 0.130 Uiso 1 1 calc R U . . .
H10K H 0.430791 0.530919 0.418443 0.130 Uiso 1 1 calc R U . . .
H10L H 0.465346 0.487110 0.387295 0.130 Uiso 1 1 calc R U . . .
C41 C 1.4336(3) 0.7373(6) 0.7362(4) 0.084(3) Uani 0.715(7) 1 d D U P A 1
H41A H 1.454371 0.697964 0.765327 0.126 Uiso 0.715(7) 1 d R U P A 1
H41B H 1.463601 0.770033 0.740447 0.126 Uiso 0.715(7) 1 d R U P A 1
H41C H 1.445041 0.741154 0.695097 0.126 Uiso 0.715(7) 1 d R U P A 1
C77 C 0.4572(6) 0.0460(3) 0.7981(3) 0.096(3) Uani 1 1 d . . . . .
H77A H 0.454396 0.084452 0.760018 0.145 Uiso 1 1 calc R U . . .
H77B H 0.397984 0.027485 0.811222 0.145 Uiso 1 1 calc R U . . .
H77C H 0.496730 0.016890 0.790657 0.145 Uiso 1 1 calc R U . . .
Si2 Si 0.78593(10) 0.78092(9) 0.83621(7) 0.0636(5) Uani 1 1 d D . . . .
C76 C 0.4911(5) 0.0028(3) 0.9091(3) 0.097(3) Uani 1 1 d . . . . .
H76A H 0.526207 -0.029739 0.904379 0.145 Uiso 1 1 calc R U . . .
H76B H 0.430255 -0.012118 0.922887 0.145 Uiso 1 1 calc R U . . .
H76C H 0.516574 0.013353 0.939738 0.145 Uiso 1 1 calc R U . . .
C38 C 1.2804(7) 0.6954(5) 0.7346(4) 0.085(3) Uani 0.715(7) 1 d D U P A 1
H38A H 1.290266 0.704417 0.691896 0.128 Uiso 0.715(7) 1 d R U P A 1
H38B H 1.218746 0.699317 0.743676 0.128 Uiso 0.715(7) 1 d R U P A 1
H38C H 1.298826 0.653917 0.759796 0.128 Uiso 0.715(7) 1 d R U P A 1
C105 C 0.2973(5) 0.4635(4) 0.4186(5) 0.133(4) Uani 1 1 d . . . . .
H10M H 0.311747 0.456765 0.381847 0.200 Uiso 1 1 calc R U . . .
H10N H 0.285401 0.507526 0.406198 0.200 Uiso 1 1 calc R U . . .
H10O H 0.244959 0.438777 0.441214 0.200 Uiso 1 1 calc R U . . .
C42 C 1.4103(17) 0.7872(19) 0.904(2) 0.101(5) Uani 0.35(2) 1 d D U P C 1
H42A H 1.423002 0.764600 0.880417 0.151 Uiso 0.35(2) 1 d R U P C 1
H42B H 1.406632 0.759000 0.947487 0.151 Uiso 0.35(2) 1 d R U P C 1
H42C H 1.456422 0.817180 0.896336 0.151 Uiso 0.35(2) 1 d R U P C 1
C43 C 1.335(2) 0.8819(10) 0.8252(11) 0.108(5) Uani 0.35(2) 1 d D U P C 1
H43A H 1.381667 0.907544 0.827019 0.162 Uiso 0.35(2) 1 d R U P C 1
H43B H 1.280877 0.904554 0.817509 0.162 Uiso 0.35(2) 1 d R U P C 1
H43C H 1.349347 0.869904 0.792629 0.162 Uiso 0.35(2) 1 d R U P C 1
C34 C 1.2354(6) 0.5876(4) 1.0242(3) 0.074(3) Uani 0.688(7) 1 d D U P A 1
H34A H 1.265378 0.604438 1.047521 0.112 Uiso 0.688(7) 1 d R U P A 1
H34B H 1.241168 0.543318 1.042911 0.112 Uiso 0.688(7) 1 d R U P A 1
H34C H 1.173998 0.598038 1.023731 0.112 Uiso 0.688(7) 1 d R U P A 1
C44 C 1.291(2) 0.8405(18) 0.9379(14) 0.109(5) Uani 0.35(2) 1 d D U P C 1
H44A H 1.292831 0.804284 0.976623 0.164 Uiso 0.35(2) 1 d R U P C 1
H44B H 1.231421 0.854754 0.931443 0.164 Uiso 0.35(2) 1 d R U P C 1
H44C H 1.327751 0.872494 0.938383 0.164 Uiso 0.35(2) 1 d R U P C 1
C10 C 0.5938(10) 0.7044(11) 0.8928(8) 0.079(6) Uani 0.441(8) 1 d D U P B 1
H10P H 0.589280 0.736154 0.906900 0.119 Uiso 0.441(8) 1 d R U P B 1
H10Q H 0.548540 0.673564 0.913870 0.119 Uiso 0.441(8) 1 d R U P B 1
H10R H 0.586550 0.722374 0.849150 0.119 Uiso 0.441(8) 1 d R U P B 1
C4 C 0.6609(5) 0.8719(8) 0.8731(8) 0.114(6) Uani 0.470(8) 1 d D U P B 1
H4A H 0.661125 0.904832 0.832118 0.171 Uiso 0.470(8) 1 d R U P B 1
H4B H 0.625045 0.883262 0.900738 0.171 Uiso 0.470(8) 1 d R U P B 1
H4C H 0.637195 0.834822 0.873428 0.171 Uiso 0.470(8) 1 d R U P B 1
O7 O 0.8083(5) 0.8365(4) 0.8664(4) 0.075(3) Uani 0.470(8) 1 d D U P B 1
C12 C 0.7260(10) 0.6599(8) 0.8546(7) 0.089(5) Uani 0.441(8) 1 d D U P B 1
H12D H 0.740255 0.697601 0.818303 0.133 Uiso 0.441(8) 1 d R U P B 1
H12E H 0.686565 0.635091 0.844723 0.133 Uiso 0.441(8) 1 d R U P B 1
H12F H 0.779145 0.637351 0.869243 0.133 Uiso 0.441(8) 1 d R U P B 1
C3 C 0.7470(12) 0.8151(7) 0.9653(3) 0.147(8) Uani 0.470(8) 1 d D U P B 1
H3D H 0.725736 0.838439 0.987136 0.221 Uiso 0.470(8) 1 d R U P B 1
H3E H 0.804186 0.798918 0.978616 0.221 Uiso 0.470(8) 1 d R U P B 1
H3F H 0.706756 0.781509 0.973716 0.221 Uiso 0.470(8) 1 d R U P B 1
C11 C 0.6992(11) 0.6326(9) 0.9684(6) 0.102(6) Uani 0.441(8) 1 d D U P B 1
H11P H 0.730269 0.597169 0.968732 0.153 Uiso 0.441(8) 1 d R U P B 1
H11Q H 0.643699 0.619369 0.991652 0.153 Uiso 0.441(8) 1 d R U P B 1
H11R H 0.733979 0.652649 0.986562 0.153 Uiso 0.441(8) 1 d R U P B 1
C2 C 0.7540(4) 0.8594(3) 0.8964(3) 0.113(2) Uani 1 1 d D U . . .
C8 C 0.7862(12) 0.8183(8) 0.6889(8) 0.124(4) Uani 0.449(7) 1 d D U P B 1
H8A H 0.836045 0.796734 0.711004 0.187 Uiso 0.449(7) 1 d R U P B 1
H8B H 0.805725 0.847104 0.647775 0.187 Uiso 0.449(7) 1 d R U P B 1
H8C H 0.745425 0.789044 0.687055 0.187 Uiso 0.449(7) 1 d R U P B 1
C6 C 0.7456(6) 0.8583(5) 0.7187(5) 0.073(3) Uani 0.449(7) 1 d D U P B 1
C7 C 0.6568(7) 0.8849(7) 0.6928(7) 0.093(5) Uani 0.449(7) 1 d D U P B 1
H7A H 0.663084 0.904584 0.648495 0.140 Uiso 0.449(7) 1 d R U P B 1
H7B H 0.636834 0.914564 0.707404 0.140 Uiso 0.449(7) 1 d R U P B 1
H7C H 0.614524 0.851504 0.706134 0.140 Uiso 0.449(7) 1 d R U P B 1
C1 C 0.7927(10) 0.9183(5) 0.8956(8) 0.135(7) Uani 0.470(8) 1 d D U P B 1
H1D H 0.790235 0.950087 0.854071 0.202 Uiso 0.470(8) 1 d R U P B 1
H1E H 0.852755 0.913277 0.907221 0.202 Uiso 0.470(8) 1 d R U P B 1
H1F H 0.757135 0.930037 0.923031 0.202 Uiso 0.470(8) 1 d R U P B 1
C5 C 0.8091(8) 0.9095(6) 0.7136(7) 0.099(3) Uani 0.449(7) 1 d D U P B 1
H5D H 0.867169 0.893473 0.724223 0.149 Uiso 0.449(7) 1 d R U P B 1
H5E H 0.786739 0.926013 0.741463 0.149 Uiso 0.449(7) 1 d R U P B 1
H5F H 0.811769 0.941824 0.672133 0.149 Uiso 0.449(7) 1 d R U P B 1
C40 C 1.2989(7) 0.8070(3) 0.7223(4) 0.103(4) Uani 0.715(7) 1 d D U P A 1
H40A H 1.315134 0.826436 0.747667 0.155 Uiso 0.715(7) 1 d R U P A 1
H40B H 1.235744 0.805866 0.721946 0.155 Uiso 0.715(7) 1 d R U P A 1
H40C H 1.323714 0.830126 0.681037 0.155 Uiso 0.715(7) 1 d R U P A 1
C7A C 0.7461(7) 0.8164(6) 0.7094(6) 0.083(3) Uani 0.551(7) 1 d D U P B 2
O02V O 0.7319(8) 0.8038(7) 0.7735(4) 0.101(4) Uani 0.551(7) 1 d D U P B 2
C152 C 0.6623(8) 0.8411(7) 0.6795(7) 0.124(6) Uani 0.551(7) 1 d D U P B 2
H5A H 0.622526 0.807198 0.688183 0.187 Uiso 0.551(7) 1 d R U P B 2
H5B H 0.672746 0.864138 0.635643 0.187 Uiso 0.551(7) 1 d R U P B 2
H5C H 0.636806 0.867798 0.696313 0.187 Uiso 0.551(7) 1 d R U P B 2
C141 C 0.7679(10) 0.7550(6) 0.7082(7) 0.124(4) Uani 0.551(7) 1 d D U P B 2
H12A H 0.798615 0.731174 0.744674 0.187 Uiso 0.551(7) 1 d R U P B 2
H12B H 0.804325 0.759734 0.672394 0.187 Uiso 0.551(7) 1 d R U P B 2
H12C H 0.713965 0.733954 0.709454 0.187 Uiso 0.551(7) 1 d R U P B 2
C140 C 0.8228(7) 0.8607(6) 0.6819(6) 0.099(3) Uani 0.551(7) 1 d D U P B 2
H11A H 0.802575 0.902544 0.667728 0.149 Uiso 0.551(7) 1 d R U P B 2
H11B H 0.851535 0.855294 0.647998 0.149 Uiso 0.551(7) 1 d R U P B 2
H11C H 0.863735 0.852224 0.713348 0.149 Uiso 0.551(7) 1 d R U P B 2
O03X O 0.7587(4) 0.7030(3) 0.8738(3) 0.055(2) Uani 0.559(8) 1 d D U P B 2
C142 C 0.6021(10) 0.6991(9) 0.8681(8) 0.102(6) Uani 0.559(8) 1 d D U P B 2
H13A H 0.592219 0.741657 0.859774 0.154 Uiso 0.559(8) 1 d R U P B 2
H13B H 0.551279 0.674567 0.890634 0.154 Uiso 0.559(8) 1 d R U P B 2
H13C H 0.612029 0.696027 0.829814 0.154 Uiso 0.559(8) 1 d R U P B 2
C143 C 0.6881(8) 0.6055(5) 0.9155(7) 0.089(4) Uani 0.559(8) 1 d D U P B 2
H14A H 0.672366 0.602467 0.878931 0.133 Uiso 0.559(8) 1 d R U P B 2
H14B H 0.648046 0.580517 0.949481 0.133 Uiso 0.559(8) 1 d R U P B 2
H14C H 0.747216 0.590997 0.924571 0.133 Uiso 0.559(8) 1 d R U P B 2
C153 C 0.6654(13) 0.6721(8) 0.9670(6) 0.132(6) Uani 0.559(8) 1 d D U P B 2
H6A H 0.717736 0.684395 0.979394 0.197 Uiso 0.559(8) 1 d R U P B 2
H6B H 0.649376 0.630385 0.995664 0.197 Uiso 0.559(8) 1 d R U P B 2
H6C H 0.618056 0.699395 0.966414 0.197 Uiso 0.559(8) 1 d R U P B 2
O4A O 0.7448(6) 0.8075(4) 0.8780(5) 0.102(3) Uani 0.530(8) 1 d D U P B 2
C145 C 0.6576(5) 0.8797(7) 0.8941(7) 0.113(6) Uani 0.530(8) 1 d D U P B 2
H21A H 0.642376 0.901665 0.852006 0.170 Uiso 0.530(8) 1 d R U P B 2
H21B H 0.652056 0.906765 0.913966 0.170 Uiso 0.530(8) 1 d R U P B 2
H21C H 0.618566 0.844655 0.915256 0.170 Uiso 0.530(8) 1 d R U P B 2
C147 C 0.8155(8) 0.9038(5) 0.8434(5) 0.125(6) Uani 0.530(8) 1 d D U P B 2
H23A H 0.782882 0.925940 0.807486 0.187 Uiso 0.530(8) 1 d R U P B 2
H23B H 0.862212 0.881290 0.833946 0.187 Uiso 0.530(8) 1 d R U P B 2
H23C H 0.840252 0.932750 0.856106 0.187 Uiso 0.530(8) 1 d R U P B 2
C146 C 0.7880(11) 0.8271(8) 0.9612(4) 0.175(9) Uani 0.530(8) 1 d D U P B 2
H22A H 0.744364 0.830414 0.990132 0.263 Uiso 0.530(8) 1 d R U P B 2
H22B H 0.841654 0.847294 0.962172 0.263 Uiso 0.530(8) 1 d R U P B 2
H22C H 0.799284 0.784144 0.972122 0.263 Uiso 0.530(8) 1 d R U P B 2
O02K O 1.3002(9) 0.7696(6) 0.7844(5) 0.084(4) Uani 0.285(7) 1 d D U P A 2
C148 C 1.3248(15) 0.7870(9) 0.6812(4) 0.121(9) Uani 0.285(7) 1 d D U P A 2
H24A H 1.264567 0.800163 0.675886 0.182 Uiso 0.285(7) 1 d R U P A 2
H24B H 1.341287 0.768333 0.654106 0.182 Uiso 0.285(7) 1 d R U P A 2
H24C H 1.362487 0.822213 0.671686 0.182 Uiso 0.285(7) 1 d R U P A 2
C150 C 1.4317(5) 0.7266(11) 0.7601(10) 0.084(3) Uani 0.285(7) 1 d D U P A 2
H26A H 1.445553 0.732825 0.795282 0.126 Uiso 0.285(7) 1 d R U P A 2
H26B H 1.467603 0.753855 0.724612 0.126 Uiso 0.285(7) 1 d R U P A 2
H26C H 1.443143 0.684355 0.767882 0.126 Uiso 0.285(7) 1 d R U P A 2
C149 C 1.2797(14) 0.6826(7) 0.7621(11) 0.113(9) Uani 0.285(7) 1 d D U P A 2
H25A H 1.304230 0.647858 0.795443 0.169 Uiso 0.285(7) 1 d R U P A 2
H25B H 1.280371 0.674688 0.726313 0.169 Uiso 0.285(7) 1 d R U P A 2
H25C H 1.220041 0.688718 0.773783 0.169 Uiso 0.285(7) 1 d R U P A 2
O01Z O 1.3089(7) 0.6742(5) 0.8920(5) 0.060(3) Uani 0.312(7) 1 d D U P A 2
C0 C 1.2332(15) 0.6545(7) 0.9870(8) 0.110(8) Uani 0.312(7) 1 d D U P A 2
H0A H 1.279539 0.673690 0.998196 0.165 Uiso 0.312(7) 1 d R U P A 2
H0B H 1.197478 0.628811 1.023256 0.165 Uiso 0.312(7) 1 d R U P A 2
H0C H 1.197199 0.686010 0.958416 0.165 Uiso 0.312(7) 1 d R U P A 2
C1A C 1.239(2) 0.5700(9) 0.9347(12) 0.084(8) Uani 0.312(7) 1 d D U P A 2
H1AA H 1.176531 0.574053 0.931534 0.127 Uiso 0.312(7) 1 d R U P A 2
H1AB H 1.252871 0.528123 0.962424 0.127 Uiso 0.312(7) 1 d R U P A 2
H1AC H 1.267381 0.579903 0.894654 0.127 Uiso 0.312(7) 1 d R U P A 2
C04R C 1.3681(7) 0.5868(13) 0.9719(15) 0.075(8) Uani 0.312(7) 1 d D U P A 2
H04Y H 1.398125 0.589851 0.934435 0.112 Uiso 0.312(7) 1 d R U P A 2
HW H 1.361445 0.543911 1.000765 0.112 Uiso 0.312(7) 1 d R U P A 2
HX H 1.401785 0.608141 0.989255 0.112 Uiso 0.312(7) 1 d R U P A 2
C139 C 1.3190(11) 0.8920(5) 0.8509(9) 0.108(5) Uani 0.65(2) 1 d D U P C 2
H1A H 1.359516 0.912134 0.865595 0.162 Uiso 0.65(2) 1 d R U P C 2
H1B H 1.259896 0.904794 0.855945 0.162 Uiso 0.65(2) 1 d R U P C 2
H1C H 1.333406 0.903194 0.808055 0.162 Uiso 0.65(2) 1 d R U P C 2
C151 C 1.4146(9) 0.7990(9) 0.8761(9) 0.101(5) Uani 0.65(2) 1 d D U P C 2
H3A H 1.459627 0.827103 0.875332 0.151 Uiso 0.65(2) 1 d R U P C 2
H3B H 1.416927 0.796803 0.837282 0.151 Uiso 0.65(2) 1 d R U P C 2
H3C H 1.424067 0.758603 0.908632 0.151 Uiso 0.65(2) 1 d R U P C 2
C144 C 1.2932(10) 0.8005(10) 0.9550(6) 0.109(5) Uani 0.65(2) 1 d D U P C 2
H2A H 1.316470 0.759869 0.978133 0.164 Uiso 0.65(2) 1 d R U P C 2
H2B H 1.229910 0.798599 0.959473 0.164 Uiso 0.65(2) 1 d R U P C 2
H2C H 1.314600 0.828429 0.970053 0.164 Uiso 0.65(2) 1 d R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 O14 2.127(3) . ?
Dy2 O11 2.125(3) . ?
Dy2 N9 2.467(4) . ?
Dy2 N8 2.624(4) . ?
Dy2 N10 2.578(4) . ?
Dy2 N7 2.475(4) . ?
Dy2 N6 2.635(4) . ?
Dy1 O4 2.119(3) . ?
Dy1 O5 2.116(3) . ?
Dy1 N2 2.452(4) . ?
Dy1 N3 2.584(4) . ?
Dy1 N4 2.442(4) . ?
Dy1 N5 2.625(4) . ?
Dy1 N1 2.597(4) . ?
S4 C96 1.717(5) . ?
S4 C95 1.722(5) . ?
Si4 O14 1.594(3) . ?
Si4 O13 1.632(3) . ?
Si4 O16 1.630(3) . ?
Si4 O15 1.645(3) . ?
Si3 O11 1.586(3) . ?
Si3 O12 1.632(4) . ?
Si3 O10 1.636(4) . ?
Si3 O9 1.631(4) . ?
S2 C13 1.708(6) . ?
S2 C15 1.720(5) . ?
S1 C21 1.718(5) . ?
S1 C22 1.699(6) . ?
S3 C88 1.712(5) . ?
S3 C89 1.714(5) . ?
Si1 O4 1.573(4) . ?
Si1 O3 1.613(4) . ?
Si1 O1 1.716(5) . ?
Si1 O2 1.607(5) . ?
Si1 O02K 1.741(11) . ?
Si1 O01Z 1.563(9) . ?
O13 C111 1.449(6) . ?
O16 C104 1.442(5) . ?
O15 C107 1.435(5) . ?
O12 C71 1.436(6) . ?
N9 C97 1.380(5) . ?
N9 C95 1.311(5) . ?
O5 Si2 1.538(3) . ?
O10 C79 1.426(6) . ?
O9 C75 1.451(6) . ?
N2 C21 1.306(6) . ?
N2 C23 1.385(6) . ?
N8 C94 1.340(6) . ?
N8 C90 1.351(5) . ?
N3 C20 1.352(6) . ?
N3 C16 1.358(6) . ?
N10 C98 1.358(5) . ?
N10 C102 1.341(5) . ?
N7 C87 1.382(6) . ?
N7 C89 1.319(6) . ?
N4 C14 1.385(6) . ?
N4 C15 1.310(6) . ?
N6 C86 1.347(6) . ?
N6 C82 1.341(6) . ?
N5 C33 1.344(6) . ?
N5 C29 1.332(6) . ?
O3 C45 1.432(7) . ?
C64 C65 1.408(6) . ?
C64 C69 1.408(6) . ?
C64 B1 1.651(6) . ?
N1 C24 1.353(6) . ?
N1 C28 1.325(6) . ?
C121 C122 1.394(6) . ?
C121 C126 1.404(6) . ?
C121 B2 1.648(7) . ?
C97 C98 1.463(6) . ?
C97 C96 1.358(6) . ?
C98 C99 1.396(6) . ?
C58 H58 0.9500 . ?
C58 C63 1.401(6) . ?
C58 C59 1.389(6) . ?
C49 C50 1.401(6) . ?
C49 C48 1.418(6) . ?
C49 B1 1.645(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.386(6) . ?
C96 H96 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.391(6) . ?
C63 C62 1.401(6) . ?
C63 B1 1.658(6) . ?
C20 C21 1.473(7) . ?
C20 C19 1.386(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.390(6) . ?
C93 C92 1.387(6) . ?
C127 C132 1.402(6) . ?
C127 C128 1.402(6) . ?
C127 B2 1.673(7) . ?
C33 C14 1.470(7) . ?
C33 C32 1.390(7) . ?
C24 C25 1.404(6) . ?
C24 C23 1.461(7) . ?
C95 C94 1.465(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.388(6) . ?
C100 H100 0.9500 . ?
C100 C101 1.379(7) . ?
C133 C134 1.402(6) . ?
C133 C138 1.408(6) . ?
C133 B2 1.655(6) . ?
C90 C91 1.391(6) . ?
C90 C89 1.468(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(7) . ?
C134 H134 0.9500 . ?
C134 C135 1.402(6) . ?
C52 C57 1.410(6) . ?
C52 C53 1.397(6) . ?
C52 B1 1.651(6) . ?
C132 H132 0.9500 . ?
C132 C131 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.365(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(7) . ?
C138 H138 0.9500 . ?
C138 C137 1.385(6) . ?
C122 H122 0.9500 . ?
C122 C123 1.393(6) . ?
C87 C86 1.478(6) . ?
C87 C88 1.351(6) . ?
C14 C13 1.358(6) . ?
C92 H92 0.9500 . ?
C92 C91 1.379(7) . ?
C91 H91 0.9500 . ?
C115 C120 1.400(7) . ?
C115 C116 1.406(7) . ?
C115 B2 1.657(7) . ?
C126 H126 0.9500 . ?
C126 C125 1.390(7) . ?
C79 C81 1.525(7) . ?
C79 C80 1.544(8) . ?
C79 C78 1.511(7) . ?
C86 C85 1.389(7) . ?
O1 C36 1.390(6) . ?
C67 H67 0.9500 . ?
C67 C66 1.377(7) . ?
C67 C68 1.392(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(7) . ?
C111 C113 1.530(7) . ?
C111 C114 1.526(7) . ?
C111 C112 1.519(7) . ?
C135 H135 0.9500 . ?
C135 C136 1.379(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.386(7) . ?
C62 H62 0.9500 . ?
C62 C61 1.388(6) . ?
C23 C22 1.373(7) . ?
C123 H123 0.9500 . ?
C123 C124 1.376(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.374(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.374(7) . ?
C128 H128 0.9500 . ?
C128 C129 1.399(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.373(7) . ?
C66 H66 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.373(6) . ?
C137 H137 0.9500 . ?
C137 C136 1.375(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(7) . ?
C88 H88 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.383(7) . ?
C102 H102 0.9500 . ?
C136 H136 0.9500 . ?
O2 C39 1.507(7) . ?
C13 H13 0.9500 . ?
C129 H129 0.9500 . ?
C129 C130 1.367(8) . ?
C104 C103 1.475(8) . ?
C104 C106 1.504(8) . ?
C104 C105 1.509(8) . ?
C68 H68 0.9500 . ?
C124 H124 0.9500 . ?
C124 C125 1.381(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.391(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.377(7) . ?
C107 C109 1.530(8) . ?
C107 C110 1.511(7) . ?
C107 C108 1.517(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.366(7) . ?
O8 Si2 1.575(10) . ?
O8 C6 1.410(13) . ?
C47 H47 0.9500 . ?
C47 C46 1.376(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(7) . ?
C120 H120 0.9500 . ?
C120 C119 1.395(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.379(7) . ?
C16 C15 1.462(7) . ?
C16 C17 1.380(7) . ?
C29 H29 0.9500 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C131 H131 0.9500 . ?
C131 C130 1.371(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.381(7) . ?
C85 H85 0.9500 . ?
C85 C84 1.392(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.375(8) . ?
C125 H125 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.390(8) . ?
C61 H61 0.9500 . ?
C56 H56 0.9500 . ?
C130 H130 0.9500 . ?
C51 H51 0.9500 . ?
C51 C46 1.382(7) . ?
C28 H28 0.9500 . ?
C71 C73 1.525(7) . ?
C71 C70 1.515(8) . ?
C71 C72 1.518(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(8) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C84 H84 0.9500 . ?
C46 H46 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C9 O6 1.493(10) . ?
C9 C10 1.484(13) . ?
C9 C12 1.542(13) . ?
C9 C11 1.454(13) . ?
C9 O03X 1.359(8) . ?
C9 C142 1.507(13) . ?
C9 C143 1.590(11) . ?
C9 C153 1.458(13) . ?
C36 C37 1.5298(12) . ?
C36 C35 1.5295(11) . ?
C36 C34 1.5309(12) . ?
C36 O01Z 1.664(11) . ?
C36 C0 1.5299(11) . ?
C36 C1A 1.5299(11) . ?
C36 C04R 1.5300(12) . ?
C75 C74 1.504(9) . ?
C75 C77 1.495(9) . ?
C75 C76 1.520(8) . ?
C110 H11J 0.9800 . ?
C110 H11K 0.9800 . ?
C110 H11L 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O6 Si2 1.581(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C112 H11O 0.9800 . ?
C117 H117 0.9500 . ?
C117 C118 1.381(10) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C118 H118 0.9500 . ?
C118 C119 1.368(11) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C45 C42 1.525(17) . ?
C45 C43 1.537(17) . ?
C45 C44 1.555(17) . ?
C45 C139 1.513(11) . ?
C45 C151 1.516(11) . ?
C45 C144 1.559(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9604 . ?
C37 H37C 0.9597 . ?
C119 H119 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C35 H35A 0.9599 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9606 . ?
C39 C41 1.5296(12) . ?
C39 C38 1.5291(11) . ?
C39 C40 1.5289(12) . ?
C39 O02K 1.392(11) . ?
C39 C148 1.5304(12) . ?
C39 C150 1.5296(13) . ?
C39 C149 1.5296(12) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C41 H41A 0.9597 . ?
C41 H41B 0.9599 . ?
C41 H41C 0.9601 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
Si2 O7 1.820(8) . ?
Si2 O02V 1.635(9) . ?
Si2 O03X 1.727(7) . ?
Si2 O4A 1.510(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C38 H38A 0.9594 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9602 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9602 . ?
C43 H43B 0.9599 . ?
C43 H43C 0.9599 . ?
C34 H34A 0.9598 . ?
C34 H34B 0.9601 . ?
C34 H34C 0.9598 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C10 H10P 0.9602 . ?
C10 H10Q 0.9598 . ?
C10 H10R 0.9602 . ?
C4 H4A 0.9602 . ?
C4 H4B 0.9599 . ?
C4 H4C 0.9600 . ?
C4 C2 1.5292(12) . ?
O7 C2 1.327(8) . ?
C12 H12D 0.9601 . ?
C12 H12E 0.9601 . ?
C12 H12F 0.9601 . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9601 . ?
C3 H3F 0.9601 . ?
C3 C2 1.5305(12) . ?
C11 H11P 0.9604 . ?
C11 H11Q 0.9597 . ?
C11 H11R 0.9599 . ?
C2 C1 1.5302(12) . ?
C2 O4A 1.502(10) . ?
C2 C145 1.5300(12) . ?
C2 C147 1.5300(11) . ?
C2 C146 1.5297(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9600 . ?
C8 C6 1.5298(11) . ?
C6 C7 1.5296(12) . ?
C6 C5 1.5297(12) . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9602 . ?
C7 H7C 0.9599 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9601 . ?
C1 H1F 0.9602 . ?
C5 H5D 0.9601 . ?
C5 H5E 0.9606 . ?
C5 H5F 0.9599 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9599 . ?
C40 H40C 0.9599 . ?
C7A O02V 1.442(13) . ?
C7A C152 1.484(13) . ?
C7A C141 1.515(14) . ?
C7A C140 1.501(13) . ?
C152 H5A 0.9598 . ?
C152 H5B 0.9599 . ?
C152 H5C 0.9604 . ?
C141 H12A 0.9603 . ?
C141 H12B 0.9602 . ?
C141 H12C 0.9596 . ?
C140 H11A 0.9601 . ?
C140 H11B 0.9601 . ?
C140 H11C 0.9600 . ?
C142 H13A 0.9601 . ?
C142 H13B 0.9599 . ?
C142 H13C 0.9601 . ?
C143 H14A 0.9598 . ?
C143 H14B 0.9600 . ?
C143 H14C 0.9600 . ?
C153 H6A 0.9597 . ?
C153 H6B 0.9598 . ?
C153 H6C 0.9600 . ?
C145 H21A 0.9599 . ?
C145 H21B 0.9595 . ?
C145 H21C 0.9600 . ?
C147 H23A 0.9601 . ?
C147 H23B 0.9597 . ?
C147 H23C 0.9597 . ?
C146 H22A 0.9598 . ?
C146 H22B 0.9601 . ?
C146 H22C 0.9598 . ?
C148 H24A 0.9599 . ?
C148 H24B 0.9597 . ?
C148 H24C 0.9604 . ?
C150 H26A 0.9600 . ?
C150 H26B 0.9603 . ?
C150 H26C 0.9604 . ?
C149 H25A 0.9601 . ?
C149 H25B 0.9597 . ?
C149 H25C 0.9601 . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9599 . ?
C1A H1AA 0.9601 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C04R H04Y 0.9594 . ?
C04R HW 0.9601 . ?
C04R HX 0.9605 . ?
C139 H1A 0.9602 . ?
C139 H1B 0.9602 . ?
C139 H1C 0.9599 . ?
C151 H3A 0.9600 . ?
C151 H3B 0.9603 . ?
C151 H3C 0.9599 . ?
C144 H2A 0.9601 . ?
C144 H2B 0.9600 . ?
C144 H2C 0.9597 . ?

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
O14 Dy2 N9 102.47(12) . . ?
O14 Dy2 N8 106.69(11) . . ?
O14 Dy2 N10 80.71(11) . . ?
O14 Dy2 N7 95.84(11) . . ?
O14 Dy2 N6 81.85(12) . . ?
O11 Dy2 O14 150.64(12) . . ?
O11 Dy2 N9 91.89(12) . . ?
O11 Dy2 N8 102.65(12) . . ?
O11 Dy2 N10 83.13(12) . . ?
O11 Dy2 N7 96.75(12) . . ?
O11 Dy2 N6 80.52(12) . . ?
N9 Dy2 N8 62.17(11) . . ?
N9 Dy2 N10 63.52(11) . . ?
N9 Dy2 N7 124.66(12) . . ?
N9 Dy2 N6 170.23(11) . . ?
N8 Dy2 N6 125.35(11) . . ?
N10 Dy2 N8 125.50(11) . . ?
N10 Dy2 N6 109.12(11) . . ?
N7 Dy2 N8 62.59(12) . . ?
N7 Dy2 N10 171.78(12) . . ?
N7 Dy2 N6 62.86(12) . . ?
O4 Dy1 N2 91.80(12) . . ?
O4 Dy1 N3 97.89(13) . . ?
O4 Dy1 N4 93.66(13) . . ?
O4 Dy1 N5 84.27(13) . . ?
O4 Dy1 N1 85.37(13) . . ?
O5 Dy1 O4 164.67(14) . . ?
O5 Dy1 N2 93.08(12) . . ?
O5 Dy1 N3 97.27(13) . . ?
O5 Dy1 N4 95.25(12) . . ?
O5 Dy1 N5 88.41(12) . . ?
O5 Dy1 N1 83.74(13) . . ?
N2 Dy1 N3 62.85(12) . . ?
N2 Dy1 N5 169.64(12) . . ?
N2 Dy1 N1 63.96(13) . . ?
N3 Dy1 N5 127.13(12) . . ?
N3 Dy1 N1 126.78(12) . . ?
N4 Dy1 N2 125.78(13) . . ?
N4 Dy1 N3 62.96(12) . . ?
N4 Dy1 N5 64.19(13) . . ?
N4 Dy1 N1 170.26(13) . . ?
N1 Dy1 N5 106.08(13) . . ?
C96 S4 C95 89.4(2) . . ?
O14 Si4 O13 108.42(17) . . ?
O14 Si4 O16 115.04(17) . . ?
O14 Si4 O15 112.30(17) . . ?
O13 Si4 O15 110.50(17) . . ?
O16 Si4 O13 104.42(17) . . ?
O16 Si4 O15 105.86(17) . . ?
O11 Si3 O12 105.65(19) . . ?
O11 Si3 O10 114.57(19) . . ?
O11 Si3 O9 113.53(19) . . ?
O12 Si3 O10 104.8(2) . . ?
O9 Si3 O12 112.1(2) . . ?
O9 Si3 O10 105.97(19) . . ?
C13 S2 C15 90.1(2) . . ?
C22 S1 C21 89.9(2) . . ?
C88 S3 C89 89.8(2) . . ?
O4 Si1 O3 107.4(2) . . ?
O4 Si1 O1 108.7(2) . . ?
O4 Si1 O2 116.1(2) . . ?
O4 Si1 O02K 100.7(5) . . ?
O3 Si1 O1 100.9(2) . . ?
O3 Si1 O02K 87.9(5) . . ?
O2 Si1 O3 117.8(3) . . ?
O2 Si1 O1 104.5(3) . . ?
O01Z Si1 O4 123.4(5) . . ?
O01Z Si1 O3 123.2(5) . . ?
O01Z Si1 O02K 104.5(6) . . ?
Si4 O14 Dy2 158.71(19) . . ?
C111 O13 Si4 130.9(3) . . ?
C104 O16 Si4 134.2(3) . . ?
C107 O15 Si4 129.7(3) . . ?
Si1 O4 Dy1 148.3(2) . . ?
Si3 O11 Dy2 145.0(2) . . ?
C71 O12 Si3 132.7(3) . . ?
C97 N9 Dy2 123.1(3) . . ?
C95 N9 Dy2 124.4(3) . . ?
C95 N9 C97 112.1(4) . . ?
Si2 O5 Dy1 162.4(2) . . ?
C79 O10 Si3 131.4(3) . . ?
C75 O9 Si3 131.1(3) . . ?
C21 N2 Dy1 124.4(3) . . ?
C21 N2 C23 112.3(4) . . ?
C23 N2 Dy1 123.3(3) . . ?
C94 N8 Dy2 121.0(3) . . ?
C94 N8 C90 118.4(4) . . ?
C90 N8 Dy2 120.6(3) . . ?
C20 N3 Dy1 121.1(3) . . ?
C20 N3 C16 117.8(4) . . ?
C16 N3 Dy1 121.1(3) . . ?
C98 N10 Dy2 120.8(3) . . ?
C102 N10 Dy2 121.4(3) . . ?
C102 N10 C98 117.7(4) . . ?
C87 N7 Dy2 124.7(3) . . ?
C89 N7 Dy2 123.9(3) . . ?
C89 N7 C87 111.3(4) . . ?
C14 N4 Dy1 123.9(3) . . ?
C15 N4 Dy1 124.0(3) . . ?
C15 N4 C14 112.0(4) . . ?
C86 N6 Dy2 120.7(3) . . ?
C82 N6 Dy2 122.1(3) . . ?
C82 N6 C86 117.1(4) . . ?
C33 N5 Dy1 118.3(3) . . ?
C29 N5 Dy1 124.6(3) . . ?
C29 N5 C33 116.8(4) . . ?
C45 O3 Si1 134.0(4) . . ?
C65 C64 B1 122.8(4) . . ?
C69 C64 C65 113.8(4) . . ?
C69 C64 B1 123.4(4) . . ?
C24 N1 Dy1 119.9(3) . . ?
C28 N1 Dy1 122.4(3) . . ?
C28 N1 C24 117.7(4) . . ?
C122 C121 C126 115.1(4) . . ?
C122 C121 B2 122.9(4) . . ?
C126 C121 B2 121.5(4) . . ?
N9 C97 C98 116.6(4) . . ?
C96 C97 N9 113.6(4) . . ?
C96 C97 C98 129.7(4) . . ?
N10 C98 C97 115.1(4) . . ?
N10 C98 C99 122.0(4) . . ?
C99 C98 C97 122.7(4) . . ?
C63 C58 H58 118.7 . . ?
C59 C58 H58 118.7 . . ?
C59 C58 C63 122.7(4) . . ?
C50 C49 C48 114.5(4) . . ?
C50 C49 B1 122.7(4) . . ?
C48 C49 B1 122.5(4) . . ?
C64 C65 H65 118.5 . . ?
C66 C65 C64 123.1(4) . . ?
C66 C65 H65 118.5 . . ?
S4 C96 H96 124.5 . . ?
C97 C96 S4 111.0(3) . . ?
C97 C96 H96 124.5 . . ?
C64 C69 H69 117.9 . . ?
C68 C69 C64 124.1(5) . . ?
C68 C69 H69 117.9 . . ?
C58 C63 C62 114.5(4) . . ?
C58 C63 B1 121.8(4) . . ?
C62 C63 B1 123.6(4) . . ?
N3 C20 C21 112.7(4) . . ?
N3 C20 C19 122.6(5) . . ?
C19 C20 C21 124.7(5) . . ?
C94 C93 H93 120.9 . . ?
C92 C93 H93 120.9 . . ?
C92 C93 C94 118.2(4) . . ?
C132 C127 C128 115.6(4) . . ?
C132 C127 B2 121.8(4) . . ?
C128 C127 B2 122.6(4) . . ?
N5 C33 C14 117.1(4) . . ?
N5 C33 C32 121.4(5) . . ?
C32 C33 C14 121.5(4) . . ?
N1 C24 C25 121.0(4) . . ?
N1 C24 C23 115.8(4) . . ?
C25 C24 C23 123.1(4) . . ?
N9 C95 S4 113.8(3) . . ?
N9 C95 C94 119.2(4) . . ?
C94 C95 S4 127.0(3) . . ?
N8 C94 C93 122.8(4) . . ?
N8 C94 C95 113.0(4) . . ?
C93 C94 C95 124.2(4) . . ?
C98 C99 H99 120.8 . . ?
C100 C99 C98 118.4(4) . . ?
C100 C99 H99 120.8 . . ?
C99 C100 H100 120.2 . . ?
C101 C100 C99 119.6(4) . . ?
C101 C100 H100 120.2 . . ?
C134 C133 C138 114.3(4) . . ?
C134 C133 B2 123.0(4) . . ?
C138 C133 B2 122.6(4) . . ?
N8 C90 C91 122.3(4) . . ?
N8 C90 C89 113.3(4) . . ?
C91 C90 C89 124.3(4) . . ?
C49 C50 H50 118.6 . . ?
C51 C50 C49 122.8(5) . . ?
C51 C50 H50 118.6 . . ?
C133 C134 H134 118.4 . . ?
C133 C134 C135 123.2(4) . . ?
C135 C134 H134 118.4 . . ?
C57 C52 B1 122.6(4) . . ?
C53 C52 C57 114.1(4) . . ?
C53 C52 B1 123.1(4) . . ?
C127 C132 H132 119.3 . . ?
C131 C132 C127 121.4(5) . . ?
C131 C132 H132 119.3 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(5) . . ?
C26 C25 H25 120.4 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(4) . . ?
C60 C59 H59 119.9 . . ?
C133 C138 H138 118.4 . . ?
C137 C138 C133 123.1(4) . . ?
C137 C138 H138 118.4 . . ?
C121 C122 H122 118.2 . . ?
C123 C122 C121 123.7(5) . . ?
C123 C122 H122 118.2 . . ?
N7 C87 C86 116.3(4) . . ?
C88 C87 N7 114.3(4) . . ?
C88 C87 C86 129.4(5) . . ?
N4 C14 C33 116.3(4) . . ?
C13 C14 N4 113.9(5) . . ?
C13 C14 C33 129.8(4) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 C93 119.9(4) . . ?
C91 C92 H92 120.0 . . ?
C90 C91 H91 120.8 . . ?
C92 C91 C90 118.5(4) . . ?
C92 C91 H91 120.8 . . ?
C120 C115 C116 115.0(5) . . ?
C120 C115 B2 123.0(4) . . ?
C116 C115 B2 121.9(4) . . ?
C121 C126 H126 119.0 . . ?
C125 C126 C121 122.1(5) . . ?
C125 C126 H126 119.0 . . ?
O10 C79 C81 104.7(4) . . ?
O10 C79 C80 110.6(4) . . ?
O10 C79 C78 109.1(4) . . ?
C81 C79 C80 109.6(5) . . ?
C78 C79 C81 111.0(5) . . ?
C78 C79 C80 111.6(5) . . ?
N6 C86 C87 115.3(4) . . ?
N6 C86 C85 123.0(4) . . ?
C85 C86 C87 121.7(4) . . ?
N2 C21 S1 113.8(4) . . ?
N2 C21 C20 118.9(4) . . ?
C20 C21 S1 127.3(4) . . ?
C36 O1 Si1 131.2(4) . . ?
C66 C67 H67 120.7 . . ?
C66 C67 C68 118.7(4) . . ?
C68 C67 H67 120.7 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
O13 C111 C113 107.3(4) . . ?
O13 C111 C114 111.7(4) . . ?
O13 C111 C112 106.5(4) . . ?
C114 C111 C113 110.3(5) . . ?
C112 C111 C113 110.1(5) . . ?
C112 C111 C114 110.8(4) . . ?
C134 C135 H135 120.1 . . ?
C136 C135 C134 119.8(4) . . ?
C136 C135 H135 120.1 . . ?
C52 C57 H57 118.3 . . ?
C56 C57 C52 123.4(5) . . ?
C56 C57 H57 118.3 . . ?
C63 C62 H62 118.2 . . ?
C61 C62 C63 123.6(4) . . ?
C61 C62 H62 118.2 . . ?
N2 C23 C24 116.8(4) . . ?
C22 C23 N2 112.8(5) . . ?
C22 C23 C24 130.2(4) . . ?
C122 C123 H123 120.4 . . ?
C124 C123 C122 119.2(5) . . ?
C124 C123 H123 120.4 . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.5(4) . . ?
C61 C60 H60 120.3 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 H32 120.0 . . ?
C127 C128 H128 119.0 . . ?
C129 C128 C127 122.0(5) . . ?
C129 C128 H128 119.0 . . ?
C20 C19 H19 120.7 . . ?
C18 C19 C20 118.6(5) . . ?
C18 C19 H19 120.7 . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.0(5) . . ?
C67 C66 H66 119.5 . . ?
C100 C101 H101 120.7 . . ?
C102 C101 C100 118.7(4) . . ?
C102 C101 H101 120.7 . . ?
C138 C137 H137 119.7 . . ?
C136 C137 C138 120.5(5) . . ?
C136 C137 H137 119.7 . . ?
C52 C53 H53 118.3 . . ?
C54 C53 C52 123.3(5) . . ?
C54 C53 H53 118.3 . . ?
S3 C88 H88 124.7 . . ?
C87 C88 S3 110.7(4) . . ?
C87 C88 H88 124.7 . . ?
C49 C48 H48 118.4 . . ?
C47 C48 C49 123.2(5) . . ?
C47 C48 H48 118.4 . . ?
N10 C102 C101 123.6(4) . . ?
N10 C102 H102 118.2 . . ?
C101 C102 H102 118.2 . . ?
C135 C136 H136 120.5 . . ?
C137 C136 C135 119.1(4) . . ?
C137 C136 H136 120.5 . . ?
C39 O2 Si1 127.0(4) . . ?
S2 C13 H13 124.7 . . ?
C14 C13 S2 110.6(4) . . ?
C14 C13 H13 124.7 . . ?
C128 C129 H129 119.5 . . ?
C130 C129 C128 121.1(5) . . ?
C130 C129 H129 119.5 . . ?
O16 C104 C103 109.6(4) . . ?
O16 C104 C106 110.8(4) . . ?
O16 C104 C105 106.2(4) . . ?
C103 C104 C106 111.7(6) . . ?
C103 C104 C105 110.8(6) . . ?
C106 C104 C105 107.6(6) . . ?
C69 C68 C67 119.4(5) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C123 C124 H124 120.3 . . ?
C123 C124 C125 119.4(5) . . ?
C125 C124 H124 120.3 . . ?
N7 C89 S3 113.8(4) . . ?
N7 C89 C90 119.4(4) . . ?
C90 C89 S3 126.8(3) . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C30 119.2(5) . . ?
C30 C31 H31 120.4 . . ?
N6 C82 H82 118.0 . . ?
N6 C82 C83 124.0(5) . . ?
C83 C82 H82 118.0 . . ?
O15 C107 C109 109.3(4) . . ?
O15 C107 C110 105.6(4) . . ?
O15 C107 C108 111.0(4) . . ?
C110 C107 C109 110.0(5) . . ?
C110 C107 C108 110.7(5) . . ?
C108 C107 C109 110.1(5) . . ?
C31 C30 H30 121.8 . . ?
C29 C30 C31 116.5(5) . . ?
C29 C30 H30 121.8 . . ?
C6 O8 Si2 132.1(10) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 119.8(5) . . ?
C46 C47 H47 120.1 . . ?
C26 C27 H27 121.6 . . ?
C28 C27 C26 116.9(5) . . ?
C28 C27 H27 121.6 . . ?
C115 C120 H120 119.0 . . ?
C119 C120 C115 122.0(6) . . ?
C119 C120 H120 119.0 . . ?
C82 C83 H83 120.8 . . ?
C82 C83 C84 118.4(5) . . ?
C84 C83 H83 120.8 . . ?
N3 C16 C15 112.2(4) . . ?
N3 C16 C17 122.3(4) . . ?
C17 C16 C15 125.5(5) . . ?
N5 C29 C30 126.1(5) . . ?
N5 C29 H29 116.9 . . ?
C30 C29 H29 116.9 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
N4 C15 S2 113.4(4) . . ?
N4 C15 C16 119.7(4) . . ?
C16 C15 S2 126.9(4) . . ?
C132 C131 H131 119.1 . . ?
C130 C131 C132 121.8(5) . . ?
C130 C131 H131 119.1 . . ?
C115 C116 H116 118.3 . . ?
C117 C116 C115 123.4(6) . . ?
C117 C116 H116 118.3 . . ?
C86 C85 H85 120.8 . . ?
C86 C85 C84 118.3(5) . . ?
C84 C85 H85 120.8 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(5) . . ?
C55 C54 H54 119.7 . . ?
C126 C125 H125 119.7 . . ?
C124 C125 C126 120.5(5) . . ?
C124 C125 H125 119.7 . . ?
C54 C55 H55 120.7 . . ?
C54 C55 C56 118.5(5) . . ?
C56 C55 H55 120.7 . . ?
C121 B2 C127 112.5(4) . . ?
C121 B2 C133 111.9(4) . . ?
C121 B2 C115 106.4(4) . . ?
C133 B2 C127 108.4(3) . . ?
C133 B2 C115 107.6(4) . . ?
C115 B2 C127 110.0(4) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 C62 119.4(4) . . ?
C60 C61 H61 120.3 . . ?
C57 C56 C55 120.0(5) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C129 C130 C131 118.1(5) . . ?
C129 C130 H130 121.0 . . ?
C131 C130 H130 121.0 . . ?
C50 C51 H51 119.9 . . ?
C46 C51 C50 120.1(5) . . ?
C46 C51 H51 119.9 . . ?
C64 B1 C63 111.2(4) . . ?
C49 B1 C64 107.6(4) . . ?
C49 B1 C63 109.2(3) . . ?
C49 B1 C52 111.9(4) . . ?
C52 B1 C64 108.9(3) . . ?
C52 B1 C63 108.2(3) . . ?
N1 C28 C27 124.9(5) . . ?
N1 C28 H28 117.5 . . ?
C27 C28 H28 117.5 . . ?
O12 C71 C73 112.2(5) . . ?
O12 C71 C70 105.2(5) . . ?
O12 C71 C72 109.5(4) . . ?
C70 C71 C73 109.4(5) . . ?
C70 C71 C72 109.8(6) . . ?
C72 C71 C73 110.7(5) . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
S1 C22 H22 124.4 . . ?
C23 C22 S1 111.2(4) . . ?
C23 C22 H22 124.4 . . ?
C83 C84 C85 119.2(5) . . ?
C83 C84 H84 120.4 . . ?
C85 C84 H84 120.4 . . ?
C47 C46 C51 119.6(5) . . ?
C47 C46 H46 120.2 . . ?
C51 C46 H46 120.2 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C107 C109 H10A 109.5 . . ?
C107 C109 H10B 109.5 . . ?
C107 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
O6 C9 C12 101.0(8) . . ?
C10 C9 O6 98.3(12) . . ?
C10 C9 C12 115.7(9) . . ?
C11 C9 O6 102.6(10) . . ?
C11 C9 C10 118.6(9) . . ?
C11 C9 C12 115.7(9) . . ?
O03X C9 C142 113.3(9) . . ?
O03X C9 C143 105.4(7) . . ?
O03X C9 C153 117.5(9) . . ?
C142 C9 C143 103.2(9) . . ?
C153 C9 C142 110.7(9) . . ?
C153 C9 C143 105.2(8) . . ?
O1 C36 C37 108.3(6) . . ?
O1 C36 C35 109.2(5) . . ?
O1 C36 C34 106.8(5) . . ?
C37 C36 C34 109.6(8) . . ?
C35 C36 C37 116.5(11) . . ?
C35 C36 C34 106.1(7) . . ?
C0 C36 O01Z 94.9(6) . . ?
C0 C36 C04R 124(2) . . ?
C1A C36 O01Z 101.5(12) . . ?
C1A C36 C0 133.6(17) . . ?
C1A C36 C04R 98(2) . . ?
C04R C36 O01Z 94.8(6) . . ?
O9 C75 C74 109.4(5) . . ?
O9 C75 C77 108.4(5) . . ?
O9 C75 C76 104.9(5) . . ?
C74 C75 C76 111.8(6) . . ?
C77 C75 C74 110.2(6) . . ?
C77 C75 C76 111.9(6) . . ?
C107 C110 H11J 109.5 . . ?
C107 C110 H11K 109.5 . . ?
C107 C110 H11L 109.5 . . ?
H11J C110 H11K 109.5 . . ?
H11J C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C9 O6 Si2 130.3(7) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C111 C112 H11M 109.5 . . ?
C111 C112 H11N 109.5 . . ?
C111 C112 H11O 109.5 . . ?
H11M C112 H11N 109.5 . . ?
H11M C112 H11O 109.5 . . ?
H11N C112 H11O 109.5 . . ?
C116 C117 H117 120.4 . . ?
C118 C117 C116 119.3(7) . . ?
C118 C117 H117 120.4 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C117 C118 H118 120.1 . . ?
C119 C118 C117 119.8(6) . . ?
C119 C118 H118 120.1 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O3 C45 C42 117.9(18) . . ?
O3 C45 C43 95.0(14) . . ?
O3 C45 C44 114.6(14) . . ?
O3 C45 C139 108.1(8) . . ?
O3 C45 C151 110.5(10) . . ?
O3 C45 C144 102.2(8) . . ?
C42 C45 C43 113(2) . . ?
C42 C45 C44 108(2) . . ?
C43 C45 C44 108.0(16) . . ?
C139 C45 C151 111.3(9) . . ?
C139 C45 C144 110.5(8) . . ?
C151 C45 C144 113.7(8) . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.6 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C120 C119 H119 119.8 . . ?
C118 C119 C120 120.5(7) . . ?
C118 C119 H119 119.8 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.4 . . ?
C36 C35 H35C 109.8 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C39 C41 102.1(4) . . ?
O2 C39 C38 105.0(5) . . ?
O2 C39 C40 106.5(5) . . ?
C38 C39 C41 113.3(8) . . ?
C40 C39 C41 113.7(7) . . ?
C40 C39 C38 114.7(8) . . ?
O02K C39 C148 106.6(8) . . ?
O02K C39 C150 109.6(8) . . ?
O02K C39 C149 110.3(8) . . ?
C150 C39 C148 109.5(9) . . ?
C150 C39 C149 112.3(10) . . ?
C149 C39 C148 108.5(9) . . ?
C104 C103 H10G 109.5 . . ?
C104 C103 H10H 109.5 . . ?
C104 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C104 C106 H10J 109.5 . . ?
C104 C106 H10K 109.5 . . ?
C104 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C39 C41 H41A 109.0 . . ?
C39 C41 H41B 110.2 . . ?
C39 C41 H41C 109.2 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O5 Si2 O8 119.2(5) . . ?
O5 Si2 O6 122.7(4) . . ?
O5 Si2 O7 91.9(3) . . ?
O5 Si2 O02V 110.1(5) . . ?
O5 Si2 O03X 98.7(3) . . ?
O8 Si2 O6 114.7(6) . . ?
O8 Si2 O7 99.6(5) . . ?
O6 Si2 O7 97.1(4) . . ?
O02V Si2 O03X 102.2(6) . . ?
O4A Si2 O5 127.7(4) . . ?
O4A Si2 O02V 110.2(7) . . ?
O4A Si2 O03X 104.0(4) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.7 . . ?
C39 C38 H38C 109.1 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.4 . . ?
C104 C105 H10M 109.5 . . ?
C104 C105 H10N 109.5 . . ?
C104 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C45 C42 H42A 109.8 . . ?
C45 C42 H42B 110.7 . . ?
C45 C42 H42C 107.9 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 H43A 110.9 . . ?
C45 C43 H43B 110.0 . . ?
C45 C43 H43C 107.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C34 H34A 109.7 . . ?
C36 C34 H34B 109.3 . . ?
C36 C34 H34C 109.4 . . ?
H34A C34 H34B 109.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C45 C44 H44A 108.2 . . ?
C45 C44 H44B 109.1 . . ?
C45 C44 H44C 111.1 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C9 C10 H10P 109.3 . . ?
C9 C10 H10Q 109.9 . . ?
C9 C10 H10R 109.2 . . ?
H10P C10 H10Q 109.5 . . ?
H10P C10 H10R 109.5 . . ?
H10Q C10 H10R 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 111.2 . . ?
C2 C4 H4B 107.7 . . ?
C2 C4 H4C 109.4 . . ?
C2 O7 Si2 129.5(6) . . ?
C9 C12 H12D 109.6 . . ?
C9 C12 H12E 109.9 . . ?
C9 C12 H12F 108.9 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
H3D C3 H3E 109.5 . . ?
H3D C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
C2 C3 H3D 107.7 . . ?
C2 C3 H3E 109.7 . . ?
C2 C3 H3F 111.0 . . ?
C9 C11 H11P 109.9 . . ?
C9 C11 H11Q 108.4 . . ?
C9 C11 H11R 110.1 . . ?
H11P C11 H11Q 109.5 . . ?
H11P C11 H11R 109.5 . . ?
H11Q C11 H11R 109.5 . . ?
C4 C2 C3 108.5(8) . . ?
C4 C2 C1 109.8(8) . . ?
O7 C2 C4 114.2(7) . . ?
O7 C2 C3 110.0(7) . . ?
O7 C2 C1 111.0(6) . . ?
C1 C2 C3 102.7(8) . . ?
O4A C2 C145 99.3(6) . . ?
O4A C2 C147 101.0(6) . . ?
O4A C2 C146 103.5(7) . . ?
C145 C2 C147 114.7(7) . . ?
C146 C2 C145 115.0(8) . . ?
C146 C2 C147 119.1(8) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C8 H8A 109.4 . . ?
C6 C8 H8B 105.2 . . ?
C6 C8 H8C 113.7 . . ?
O8 C6 C8 110.2(11) . . ?
O8 C6 C7 104.9(10) . . ?
O8 C6 C5 106.4(10) . . ?
C7 C6 C8 111.6(8) . . ?
C7 C6 C5 111.4(8) . . ?
C5 C6 C8 112.0(8) . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 110.2 . . ?
C6 C7 H7C 108.7 . . ?
H7A C7 H7B 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.4 . . ?
C2 C1 H1D 106.7 . . ?
C2 C1 H1E 112.5 . . ?
C2 C1 H1F 109.2 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C6 C5 H5D 110.9 . . ?
C6 C5 H5E 108.0 . . ?
C6 C5 H5F 109.5 . . ?
H5D C5 H5E 109.4 . . ?
H5D C5 H5F 109.5 . . ?
H5E C5 H5F 109.5 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 H40C 109.6 . . ?
H40A C40 H40B 109.4 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O02V C7A C152 107.3(11) . . ?
O02V C7A C141 106.6(11) . . ?
O02V C7A C140 108.4(11) . . ?
C152 C7A C141 110.6(10) . . ?
C152 C7A C140 113.5(10) . . ?
C140 C7A C141 110.1(10) . . ?
C7A O02V Si2 140.3(10) . . ?
C7A C152 H5A 109.1 . . ?
C7A C152 H5B 110.9 . . ?
C7A C152 H5C 108.4 . . ?
H5A C152 H5B 109.5 . . ?
H5A C152 H5C 109.4 . . ?
H5B C152 H5C 109.5 . . ?
C7A C141 H12A 106.5 . . ?
C7A C141 H12B 112.7 . . ?
C7A C141 H12C 109.1 . . ?
H12A C141 H12B 109.5 . . ?
H12A C141 H12C 109.5 . . ?
H12B C141 H12C 109.5 . . ?
C7A C140 H11A 109.8 . . ?
C7A C140 H11B 110.4 . . ?
C7A C140 H11C 108.2 . . ?
H11A C140 H11B 109.5 . . ?
H11A C140 H11C 109.5 . . ?
H11B C140 H11C 109.5 . . ?
C9 O03X Si2 129.0(5) . . ?
C9 C142 H13A 109.8 . . ?
C9 C142 H13B 109.6 . . ?
C9 C142 H13C 109.0 . . ?
H13A C142 H13B 109.5 . . ?
H13A C142 H13C 109.5 . . ?
H13B C142 H13C 109.5 . . ?
C9 C143 H14A 109.9 . . ?
C9 C143 H14B 109.0 . . ?
C9 C143 H14C 109.5 . . ?
H14A C143 H14B 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C9 C153 H6A 109.4 . . ?
C9 C153 H6B 109.7 . . ?
C9 C153 H6C 109.3 . . ?
H6A C153 H6B 109.5 . . ?
H6A C153 H6C 109.5 . . ?
H6B C153 H6C 109.5 . . ?
C2 O4A Si2 142.6(6) . . ?
C2 C145 H21A 109.9 . . ?
C2 C145 H21B 107.4 . . ?
C2 C145 H21C 111.1 . . ?
H21A C145 H21B 109.5 . . ?
H21A C145 H21C 109.5 . . ?
H21B C145 H21C 109.5 . . ?
C2 C147 H23A 109.9 . . ?
C2 C147 H23B 110.3 . . ?
C2 C147 H23C 108.2 . . ?
H23A C147 H23B 109.5 . . ?
H23A C147 H23C 109.4 . . ?
H23B C147 H23C 109.4 . . ?
C2 C146 H22A 108.8 . . ?
C2 C146 H22B 108.9 . . ?
C2 C146 H22C 110.7 . . ?
H22A C146 H22B 109.5 . . ?
H22A C146 H22C 109.5 . . ?
H22B C146 H22C 109.5 . . ?
C39 O02K Si1 125.2(9) . . ?
C39 C148 H24A 108.9 . . ?
C39 C148 H24B 110.8 . . ?
C39 C148 H24C 108.8 . . ?
H24A C148 H24B 109.5 . . ?
H24A C148 H24C 109.4 . . ?
H24B C148 H24C 109.4 . . ?
C39 C150 H26A 108.7 . . ?
C39 C150 H26B 109.9 . . ?
C39 C150 H26C 109.8 . . ?
H26A C150 H26B 109.5 . . ?
H26A C150 H26C 109.5 . . ?
H26B C150 H26C 109.5 . . ?
C39 C149 H25A 109.0 . . ?
C39 C149 H25B 110.7 . . ?
C39 C149 H25C 108.6 . . ?
H25A C149 H25B 109.5 . . ?
H25A C149 H25C 109.5 . . ?
H25B C149 H25C 109.5 . . ?
Si1 O01Z C36 122.7(7) . . ?
C36 C0 H0A 108.0 . . ?
C36 C0 H0B 109.5 . . ?
C36 C0 H0C 110.9 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C36 C1A H1AA 111.1 . . ?
C36 C1A H1AB 109.4 . . ?
C36 C1A H1AC 107.8 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C36 C04R H04Y 109.3 . . ?
C36 C04R HW 108.2 . . ?
C36 C04R HX 110.8 . . ?
H04Y C04R HW 109.5 . . ?
H04Y C04R HX 109.5 . . ?
HW C04R HX 109.4 . . ?
C45 C139 H1A 111.3 . . ?
C45 C139 H1B 109.1 . . ?
C45 C139 H1C 108.0 . . ?
H1A C139 H1B 109.4 . . ?
H1A C139 H1C 109.5 . . ?
H1B C139 H1C 109.5 . . ?
C45 C151 H3A 110.4 . . ?
C45 C151 H3B 107.8 . . ?
C45 C151 H3C 110.2 . . ?
H3A C151 H3B 109.5 . . ?
H3A C151 H3C 109.5 . . ?
H3B C151 H3C 109.5 . . ?
C45 C144 H2A 108.1 . . ?
C45 C144 H2B 109.6 . . ?
C45 C144 H2C 110.7 . . ?
H2A C144 H2B 109.4 . . ?
H2A C144 H2C 109.5 . . ?
H2B C144 H2C 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
Dy2 N9 C97 C98 -8.9(5) . . . . ?
Dy2 N9 C97 C96 174.1(3) . . . . ?
Dy2 N9 C95 S4 -173.97(17) . . . . ?
Dy2 N9 C95 C94 5.0(5) . . . . ?
Dy2 N8 C94 C93 178.7(3) . . . . ?
Dy2 N8 C94 C95 -0.1(5) . . . . ?
Dy2 N8 C90 C91 -178.4(3) . . . . ?
Dy2 N8 C90 C89 -1.6(5) . . . . ?
Dy2 N10 C98 C97 5.7(5) . . . . ?
Dy2 N10 C98 C99 -178.2(3) . . . . ?
Dy2 N10 C102 C101 179.5(4) . . . . ?
Dy2 N7 C87 C86 -4.4(5) . . . . ?
Dy2 N7 C87 C88 176.8(3) . . . . ?
Dy2 N7 C89 S3 -176.67(19) . . . . ?
Dy2 N7 C89 C90 4.2(6) . . . . ?
Dy2 N6 C86 C87 -3.4(5) . . . . ?
Dy2 N6 C86 C85 175.4(4) . . . . ?
Dy2 N6 C82 C83 -176.0(4) . . . . ?
Dy1 O5 Si2 O8 152.1(9) . . . . ?
Dy1 O5 Si2 O6 -49.7(10) . . . . ?
Dy1 O5 Si2 O7 50.0(9) . . . . ?
Dy1 O5 Si2 O02V 171.8(9) . . . . ?
Dy1 O5 Si2 O03X -81.8(9) . . . . ?
Dy1 O5 Si2 O4A 33.5(10) . . . . ?
Dy1 N2 C21 S1 -177.08(19) . . . . ?
Dy1 N2 C21 C20 2.0(6) . . . . ?
Dy1 N2 C23 C24 -5.8(5) . . . . ?
Dy1 N2 C23 C22 177.7(3) . . . . ?
Dy1 N3 C20 C21 1.3(5) . . . . ?
Dy1 N3 C20 C19 -179.7(4) . . . . ?
Dy1 N3 C16 C15 -1.4(5) . . . . ?
Dy1 N3 C16 C17 179.5(4) . . . . ?
Dy1 N4 C14 C33 -0.3(5) . . . . ?
Dy1 N4 C14 C13 -177.9(3) . . . . ?
Dy1 N4 C15 S2 177.10(19) . . . . ?
Dy1 N4 C15 C16 -1.2(6) . . . . ?
Dy1 N5 C33 C14 -5.7(5) . . . . ?
Dy1 N5 C33 C32 173.3(4) . . . . ?
Dy1 N5 C29 C30 -173.0(4) . . . . ?
Dy1 N1 C24 C25 -177.8(3) . . . . ?
Dy1 N1 C24 C23 1.4(5) . . . . ?
Dy1 N1 C28 C27 179.9(4) . . . . ?
S4 C95 C94 N8 175.8(3) . . . . ?
S4 C95 C94 C93 -2.9(6) . . . . ?
Si4 O13 C111 C113 -92.8(5) . . . . ?
Si4 O13 C111 C114 28.3(6) . . . . ?
Si4 O13 C111 C112 149.3(4) . . . . ?
Si4 O16 C104 C103 -72.6(6) . . . . ?
Si4 O16 C104 C106 51.2(6) . . . . ?
Si4 O16 C104 C105 167.7(5) . . . . ?
Si4 O15 C107 C109 -71.6(5) . . . . ?
Si4 O15 C107 C110 170.2(4) . . . . ?
Si4 O15 C107 C108 50.1(6) . . . . ?
Si3 O12 C71 C73 36.7(6) . . . . ?
Si3 O12 C71 C70 155.5(4) . . . . ?
Si3 O12 C71 C72 -86.6(6) . . . . ?
Si3 O10 C79 C81 -158.0(4) . . . . ?
Si3 O10 C79 C80 -40.0(6) . . . . ?
Si3 O10 C79 C78 83.2(6) . . . . ?
Si3 O9 C75 C74 43.6(7) . . . . ?
Si3 O9 C75 C77 -76.6(7) . . . . ?
Si3 O9 C75 C76 163.7(5) . . . . ?
Si1 O3 C45 C42 4(2) . . . . ?
Si1 O3 C45 C43 122.6(15) . . . . ?
Si1 O3 C45 C44 -125.0(17) . . . . ?
Si1 O3 C45 C139 149.9(9) . . . . ?
Si1 O3 C45 C151 27.8(12) . . . . ?
Si1 O3 C45 C144 -93.6(10) . . . . ?
Si1 O1 C36 C37 92.4(9) . . . . ?
Si1 O1 C36 C35 -35.4(9) . . . . ?
Si1 O1 C36 C34 -149.7(5) . . . . ?
Si1 O2 C39 C41 153.9(7) . . . . ?
Si1 O2 C39 C38 -87.6(7) . . . . ?
Si1 O2 C39 C40 34.4(7) . . . . ?
O14 Si4 O13 C111 167.3(4) . . . . ?
O14 Si4 O16 C104 58.5(5) . . . . ?
O14 Si4 O15 C107 44.2(4) . . . . ?
O13 Si4 O14 Dy2 -30.9(6) . . . . ?
O13 Si4 O16 C104 177.2(4) . . . . ?
O13 Si4 O15 C107 -77.0(4) . . . . ?
O16 Si4 O14 Dy2 85.5(6) . . . . ?
O16 Si4 O13 C111 44.2(4) . . . . ?
O16 Si4 O15 C107 170.5(4) . . . . ?
O15 Si4 O14 Dy2 -153.3(5) . . . . ?
O15 Si4 O13 C111 -69.2(4) . . . . ?
O15 Si4 O16 C104 -66.1(4) . . . . ?
O4 Si1 O3 C45 170.6(6) . . . . ?
O4 Si1 O1 C36 77.4(5) . . . . ?
O4 Si1 O2 C39 48.0(6) . . . . ?
O4 Si1 O02K C39 -85.5(11) . . . . ?
O4 Si1 O01Z C36 -51.6(10) . . . . ?
O11 Si3 O12 C71 173.3(4) . . . . ?
O11 Si3 O10 C79 72.8(5) . . . . ?
O11 Si3 O9 C75 31.8(6) . . . . ?
O12 Si3 O11 Dy2 -22.8(4) . . . . ?
O12 Si3 O10 C79 -171.9(4) . . . . ?
O12 Si3 O9 C75 -87.8(5) . . . . ?
N9 C97 C98 N10 1.7(5) . . . . ?
N9 C97 C98 C99 -174.4(4) . . . . ?
N9 C97 C96 S4 -0.3(5) . . . . ?
N9 C95 C94 N8 -3.0(6) . . . . ?
N9 C95 C94 C93 178.2(4) . . . . ?
O5 Si2 O7 C2 -170.8(8) . . . . ?
O5 Si2 O02V C7A 5.6(19) . . . . ?
O5 Si2 O03X C9 171.4(7) . . . . ?
O5 Si2 O4A C2 40.3(15) . . . . ?
O10 Si3 O11 Dy2 92.0(4) . . . . ?
O10 Si3 O12 C71 51.9(5) . . . . ?
O10 Si3 O9 C75 158.4(5) . . . . ?
O9 Si3 O11 Dy2 -146.0(3) . . . . ?
O9 Si3 O12 C71 -62.6(5) . . . . ?
O9 Si3 O10 C79 -53.2(5) . . . . ?
N2 C23 C22 S1 -1.0(5) . . . . ?
N8 C90 C91 C92 -0.2(7) . . . . ?
N8 C90 C89 S3 179.5(3) . . . . ?
N8 C90 C89 N7 -1.5(6) . . . . ?
N3 C20 C21 S1 176.8(3) . . . . ?
N3 C20 C21 N2 -2.1(6) . . . . ?
N3 C20 C19 C18 0.5(8) . . . . ?
N3 C16 C15 S2 -176.4(3) . . . . ?
N3 C16 C15 N4 1.6(6) . . . . ?
N3 C16 C17 C18 -0.1(8) . . . . ?
N10 C98 C99 C100 -1.8(7) . . . . ?
N7 C87 C86 N6 4.9(6) . . . . ?
N7 C87 C86 C85 -173.9(4) . . . . ?
N7 C87 C88 S3 0.7(6) . . . . ?
N4 C14 C13 S2 1.2(5) . . . . ?
N6 C86 C85 C84 0.2(8) . . . . ?
N6 C82 C83 C84 1.0(9) . . . . ?
N5 C33 C14 N4 4.0(6) . . . . ?
N5 C33 C14 C13 -178.8(5) . . . . ?
N5 C33 C32 C31 0.2(7) . . . . ?
O3 Si1 O4 Dy1 -5.0(5) . . . . ?
O3 Si1 O1 C36 -169.9(5) . . . . ?
O3 Si1 O2 C39 -81.4(5) . . . . ?
O3 Si1 O02K C39 167.2(11) . . . . ?
O3 Si1 O01Z C36 97.8(9) . . . . ?
C64 C65 C66 C67 0.0(7) . . . . ?
C64 C69 C68 C67 -1.0(7) . . . . ?
N1 C24 C25 C26 -3.5(7) . . . . ?
N1 C24 C23 N2 2.6(6) . . . . ?
N1 C24 C23 C22 178.4(5) . . . . ?
C121 C122 C123 C124 0.8(8) . . . . ?
C121 C126 C125 C124 -0.3(7) . . . . ?
C97 N9 C95 S4 -0.3(5) . . . . ?
C97 N9 C95 C94 178.7(4) . . . . ?
C97 C98 C99 C100 174.0(4) . . . . ?
C98 N10 C102 C101 -1.1(7) . . . . ?
C98 C97 C96 S4 -176.7(4) . . . . ?
C98 C99 C100 C101 -0.1(7) . . . . ?
C58 C63 C62 C61 0.5(6) . . . . ?
C58 C63 B1 C64 -155.5(4) . . . . ?
C58 C63 B1 C49 85.9(5) . . . . ?
C58 C63 B1 C52 -36.0(5) . . . . ?
C58 C59 C60 C61 1.8(7) . . . . ?
C49 C50 C51 C46 0.5(8) . . . . ?
C49 C48 C47 C46 -0.7(8) . . . . ?
C65 C64 C69 C68 1.8(6) . . . . ?
C65 C64 B1 C49 -23.6(5) . . . . ?
C65 C64 B1 C63 -143.1(4) . . . . ?
C65 C64 B1 C52 97.8(5) . . . . ?
C96 S4 C95 N9 0.1(4) . . . . ?
C96 S4 C95 C94 -178.8(4) . . . . ?
C96 C97 C98 N10 178.1(4) . . . . ?
C96 C97 C98 C99 2.0(7) . . . . ?
C69 C64 C65 C66 -1.3(6) . . . . ?
C69 C64 B1 C49 159.3(4) . . . . ?
C69 C64 B1 C63 39.8(5) . . . . ?
C69 C64 B1 C52 -79.3(5) . . . . ?
C63 C58 C59 C60 0.5(7) . . . . ?
C63 C62 C61 C60 1.6(7) . . . . ?
C20 N3 C16 C15 177.7(4) . . . . ?
C20 N3 C16 C17 -1.5(7) . . . . ?
C20 C19 C18 C17 -2.1(9) . . . . ?
C93 C92 C91 C90 1.1(7) . . . . ?
C127 C132 C131 C130 -1.2(7) . . . . ?
C127 C128 C129 C130 0.0(7) . . . . ?
C33 N5 C29 C30 1.6(8) . . . . ?
C33 C14 C13 S2 -176.0(4) . . . . ?
C33 C32 C31 C30 1.4(8) . . . . ?
C24 N1 C28 C27 -1.3(8) . . . . ?
C24 C25 C26 C27 1.5(8) . . . . ?
C24 C23 C22 S1 -176.9(4) . . . . ?
C95 S4 C96 C97 0.1(4) . . . . ?
C95 N9 C97 C98 177.3(4) . . . . ?
C95 N9 C97 C96 0.4(5) . . . . ?
C94 N8 C90 C91 -0.9(6) . . . . ?
C94 N8 C90 C89 175.9(4) . . . . ?
C94 C93 C92 C91 -0.8(7) . . . . ?
C99 C100 C101 C102 1.3(8) . . . . ?
C100 C101 C102 N10 -0.7(8) . . . . ?
C133 C134 C135 C136 -0.3(7) . . . . ?
C133 C138 C137 C136 0.7(7) . . . . ?
C90 N8 C94 C93 1.3(6) . . . . ?
C90 N8 C94 C95 -177.5(4) . . . . ?
C50 C49 C48 C47 0.6(7) . . . . ?
C50 C49 B1 C64 -93.6(5) . . . . ?
C50 C49 B1 C63 27.2(5) . . . . ?
C50 C49 B1 C52 146.9(4) . . . . ?
C50 C51 C46 C47 -0.5(8) . . . . ?
C134 C133 C138 C137 0.0(6) . . . . ?
C134 C133 B2 C121 -141.4(4) . . . . ?
C134 C133 B2 C127 94.1(5) . . . . ?
C134 C133 B2 C115 -24.9(6) . . . . ?
C134 C135 C136 C137 0.9(7) . . . . ?
C52 C57 C56 C55 -1.5(8) . . . . ?
C52 C53 C54 C55 -1.0(8) . . . . ?
C132 C127 C128 C129 -1.7(7) . . . . ?
C132 C127 B2 C121 -102.9(5) . . . . ?
C132 C127 B2 C133 21.3(6) . . . . ?
C132 C127 B2 C115 138.7(4) . . . . ?
C132 C131 C130 C129 -0.6(8) . . . . ?
C25 C24 C23 N2 -178.3(4) . . . . ?
C25 C24 C23 C22 -2.5(8) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C59 C58 C63 C62 -1.6(6) . . . . ?
C59 C58 C63 B1 -178.5(4) . . . . ?
C59 C60 C61 C62 -2.7(7) . . . . ?
C138 C133 C134 C135 -0.2(6) . . . . ?
C138 C133 B2 C121 41.2(6) . . . . ?
C138 C133 B2 C127 -83.3(5) . . . . ?
C138 C133 B2 C115 157.7(4) . . . . ?
C138 C137 C136 C135 -1.2(7) . . . . ?
C122 C121 C126 C125 2.1(7) . . . . ?
C122 C121 B2 C127 150.6(4) . . . . ?
C122 C121 B2 C133 28.4(6) . . . . ?
C122 C121 B2 C115 -88.8(5) . . . . ?
C122 C123 C124 C125 1.2(7) . . . . ?
C87 N7 C89 S3 1.7(5) . . . . ?
C87 N7 C89 C90 -177.4(4) . . . . ?
C87 C86 C85 C84 178.9(5) . . . . ?
C14 N4 C15 S2 0.0(5) . . . . ?
C14 N4 C15 C16 -178.3(4) . . . . ?
C14 C33 C32 C31 179.1(5) . . . . ?
C92 C93 C94 N8 -0.4(7) . . . . ?
C92 C93 C94 C95 178.3(4) . . . . ?
C91 C90 C89 S3 -3.7(7) . . . . ?
C91 C90 C89 N7 175.2(4) . . . . ?
C115 C120 C119 C118 -1.1(9) . . . . ?
C115 C116 C117 C118 -0.6(9) . . . . ?
C126 C121 C122 C123 -2.3(7) . . . . ?
C126 C121 B2 C127 -38.0(6) . . . . ?
C126 C121 B2 C133 -160.2(4) . . . . ?
C126 C121 B2 C115 82.5(5) . . . . ?
C86 N6 C82 C83 -0.6(8) . . . . ?
C86 C87 C88 S3 -177.9(4) . . . . ?
C86 C85 C84 C83 0.2(8) . . . . ?
C21 S1 C22 C23 0.7(4) . . . . ?
C21 N2 C23 C24 177.3(4) . . . . ?
C21 N2 C23 C22 0.8(6) . . . . ?
C21 C20 C19 C18 179.4(5) . . . . ?
O1 Si1 O4 Dy1 103.4(4) . . . . ?
O1 Si1 O3 C45 56.8(7) . . . . ?
O1 Si1 O2 C39 167.7(5) . . . . ?
C26 C27 C28 N1 -0.7(8) . . . . ?
C57 C52 C53 C54 -0.7(7) . . . . ?
C57 C52 B1 C64 32.5(6) . . . . ?
C57 C52 B1 C49 151.3(4) . . . . ?
C57 C52 B1 C63 -88.4(5) . . . . ?
C62 C63 B1 C64 27.8(6) . . . . ?
C62 C63 B1 C49 -90.7(5) . . . . ?
C62 C63 B1 C52 147.3(4) . . . . ?
C23 N2 C21 S1 -0.3(5) . . . . ?
C23 N2 C21 C20 178.8(4) . . . . ?
C23 C24 C25 C26 177.4(5) . . . . ?
C123 C124 C125 C126 -1.4(8) . . . . ?
C32 C33 C14 N4 -174.9(4) . . . . ?
C32 C33 C14 C13 2.3(8) . . . . ?
C32 C31 C30 C29 -1.4(8) . . . . ?
C128 C127 C132 C131 2.3(6) . . . . ?
C128 C127 B2 C121 77.9(5) . . . . ?
C128 C127 B2 C133 -158.0(4) . . . . ?
C128 C127 B2 C115 -40.6(5) . . . . ?
C128 C129 C130 C131 1.1(8) . . . . ?
C19 C20 C21 S1 -2.1(7) . . . . ?
C19 C20 C21 N2 179.0(5) . . . . ?
C19 C18 C17 C16 1.9(9) . . . . ?
C66 C67 C68 C69 -0.4(7) . . . . ?
C53 C52 C57 C56 1.9(7) . . . . ?
C53 C52 B1 C64 -151.6(4) . . . . ?
C53 C52 B1 C49 -32.8(6) . . . . ?
C53 C52 B1 C63 87.4(5) . . . . ?
C53 C54 C55 C56 1.5(8) . . . . ?
C88 S3 C89 N7 -1.1(4) . . . . ?
C88 S3 C89 C90 177.9(4) . . . . ?
C88 C87 C86 N6 -176.5(5) . . . . ?
C88 C87 C86 C85 4.6(8) . . . . ?
C48 C49 C50 C51 -0.5(7) . . . . ?
C48 C49 B1 C64 80.7(5) . . . . ?
C48 C49 B1 C63 -158.5(4) . . . . ?
C48 C49 B1 C52 -38.8(6) . . . . ?
C48 C47 C46 C51 0.7(8) . . . . ?
C102 N10 C98 C97 -173.8(4) . . . . ?
C102 N10 C98 C99 2.4(6) . . . . ?
O2 Si1 O4 Dy1 -139.2(4) . . . . ?
O2 Si1 O3 C45 -56.1(7) . . . . ?
O2 Si1 O1 C36 -47.2(5) . . . . ?
C13 S2 C15 N4 0.6(4) . . . . ?
C13 S2 C15 C16 178.7(4) . . . . ?
C68 C67 C66 C65 0.9(7) . . . . ?
C89 S3 C88 C87 0.2(4) . . . . ?
C89 N7 C87 C86 177.3(4) . . . . ?
C89 N7 C87 C88 -1.5(6) . . . . ?
C89 C90 C91 C92 -176.7(4) . . . . ?
C31 C30 C29 N5 -0.1(9) . . . . ?
C82 N6 C86 C87 -178.8(4) . . . . ?
C82 N6 C86 C85 0.0(7) . . . . ?
C82 C83 C84 C85 -0.8(8) . . . . ?
O8 Si2 O7 C2 69.2(9) . . . . ?
C120 C115 C116 C117 0.0(7) . . . . ?
C120 C115 B2 C121 27.4(6) . . . . ?
C120 C115 B2 C127 149.5(4) . . . . ?
C120 C115 B2 C133 -92.6(5) . . . . ?
C16 N3 C20 C21 -177.8(4) . . . . ?
C16 N3 C20 C19 1.2(7) . . . . ?
C29 N5 C33 C14 179.5(4) . . . . ?
C29 N5 C33 C32 -1.6(7) . . . . ?
C15 S2 C13 C14 -1.0(4) . . . . ?
C15 N4 C14 C33 176.8(4) . . . . ?
C15 N4 C14 C13 -0.8(6) . . . . ?
C15 C16 C17 C18 -179.2(5) . . . . ?
C116 C115 C120 C119 0.8(7) . . . . ?
C116 C115 B2 C121 -155.8(4) . . . . ?
C116 C115 B2 C127 -33.7(6) . . . . ?
C116 C115 B2 C133 84.1(5) . . . . ?
C116 C117 C118 C119 0.3(10) . . . . ?
C54 C55 C56 C57 -0.3(8) . . . . ?
B2 C121 C122 C123 169.5(4) . . . . ?
B2 C121 C126 C125 -169.9(4) . . . . ?
B2 C127 C132 C131 -177.1(4) . . . . ?
B2 C127 C128 C129 177.6(4) . . . . ?
B2 C133 C134 C135 -177.8(4) . . . . ?
B2 C133 C138 C137 177.6(4) . . . . ?
B2 C115 C120 C119 177.8(5) . . . . ?
B2 C115 C116 C117 -176.9(5) . . . . ?
B1 C64 C65 C66 -178.7(4) . . . . ?
B1 C64 C69 C68 179.2(4) . . . . ?
B1 C49 C50 C51 174.2(4) . . . . ?
B1 C49 C48 C47 -174.1(4) . . . . ?
B1 C63 C62 C61 177.4(4) . . . . ?
B1 C52 C57 C56 178.1(4) . . . . ?
B1 C52 C53 C54 -176.8(4) . . . . ?
C28 N1 C24 C25 3.4(6) . . . . ?
C28 N1 C24 C23 -177.5(4) . . . . ?
C17 C16 C15 S2 2.7(7) . . . . ?
C17 C16 C15 N4 -179.2(5) . . . . ?
C22 S1 C21 N2 -0.3(4) . . . . ?
C22 S1 C21 C20 -179.2(4) . . . . ?
C9 O6 Si2 O5 -92.7(9) . . . . ?
C9 O6 Si2 O8 66.4(11) . . . . ?
C9 O6 Si2 O7 170.4(8) . . . . ?
O6 Si2 O7 C2 -47.5(9) . . . . ?
C117 C118 C119 C120 0.5(10) . . . . ?
Si2 O8 C6 C8 58.9(15) . . . . ?
Si2 O8 C6 C7 179.2(11) . . . . ?
Si2 O8 C6 C5 -62.7(14) . . . . ?
Si2 O7 C2 C4 -37.8(11) . . . . ?
Si2 O7 C2 C3 84.4(11) . . . . ?
Si2 O7 C2 C1 -162.5(9) . . . . ?
C10 C9 O6 Si2 -92.9(11) . . . . ?
C12 C9 O6 Si2 25.5(11) . . . . ?
C11 C9 O6 Si2 145.2(10) . . . . ?
C6 O8 Si2 O5 -2.0(15) . . . . ?
C6 O8 Si2 O6 -161.9(11) . . . . ?
C6 O8 Si2 O7 95.6(12) . . . . ?
O02V Si2 O03X C9 -75.7(9) . . . . ?
O02V Si2 O4A C2 -98.0(13) . . . . ?
C152 C7A O02V Si2 -175.7(14) . . . . ?
C141 C7A O02V Si2 65.8(19) . . . . ?
C140 C7A O02V Si2 -53(2) . . . . ?
O03X Si2 O02V C7A -98.5(17) . . . . ?
O03X Si2 O4A C2 153.2(12) . . . . ?
C142 C9 O03X Si2 54.8(12) . . . . ?
C143 C9 O03X Si2 167.0(7) . . . . ?
C153 C9 O03X Si2 -76.3(12) . . . . ?
O4A Si2 O02V C7A 151.5(16) . . . . ?
O4A Si2 O03X C9 38.9(9) . . . . ?
C145 C2 O4A Si2 133.8(14) . . . . ?
C147 C2 O4A Si2 16.1(14) . . . . ?
C146 C2 O4A Si2 -107.6(14) . . . . ?
O02K Si1 O4 Dy1 -96.1(6) . . . . ?
O02K Si1 O3 C45 -88.9(8) . . . . ?
O02K Si1 O01Z C36 -165.1(8) . . . . ?
C148 C39 O02K Si1 149.7(12) . . . . ?
C150 C39 O02K Si1 -92.0(12) . . . . ?
C149 C39 O02K Si1 32.1(13) . . . . ?
O01Z Si1 O4 Dy1 148.5(6) . . . . ?
O01Z Si1 O3 C45 17.0(8) . . . . ?
O01Z Si1 O02K C39 43.4(13) . . . . ?
C0 C36 O01Z Si1 -42.1(13) . . . . ?
C1A C36 O01Z Si1 94.2(15) . . . . ?
C04R C36 O01Z Si1 -166(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 193 electrons were 
found in a volume of 1098Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
1.85[C4H8O], 1[C4H8O], 2[C4H8O] per formula unit 
which account for 194 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 359.2 74.4 '1.85 THF'
2 0.197 0.581 0.428 18.7 0.0 ?
3 0.500 0.000 0.500 291.1 40.4 '1 THF'
4 0.500 0.500 0.000 409.9 79.3 '2 THF'
5 0.320 -0.008 0.233 7.2 0.0 ?
6 0.680 0.008 0.767 7.2 0.0 ?
7 0.803 0.419 0.572 18.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
