# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2303420'
loop_
_audit_author_name
_audit_author_address
'Zhou Yingqian'
;SUN YAT SEN UNIVERSITY
China
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H90 B Dy2 N14 O6 S8, C24 H20 B, 3(C H4 O)'
_chemical_formula_sum            'C101 H122 B2 Dy2 N14 O9 S8'
_chemical_formula_weight         2279.22
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.434(3)
_cell_length_b                   16.5429(19)
_cell_length_c                   23.330(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.182(4)
_cell_angle_gamma                90
_cell_volume                     10255.0(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0917 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.9163.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4672
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            114163
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.962
_diffrn_ambient_temperature      120.00
_diffrn_detector                 'Bruker PHOTON II-70 CMOS detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Bruker_D8_QUEST
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS microfocus'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9040
_reflns_number_total             10445
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10445
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.073
_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)+(0.0425P)²+18.9008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C35A \\sim C34A \\sim C34 \\sim C35 \\sim C33 \\sim C33A \\sim S3A \\sim S3
\\sim S4A \\sim S4: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C32A \\sim C31A \\sim C31 \\sim C32: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C50) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(H30)=Sof(S1A)=Sof(C31A)=Sof(H31c)=Sof(H31d)=Sof(C32A)=Sof(H32c)=Sof(H32d)=
 1-FVAR(1)
 Sof(S1)=Sof(H30a)=Sof(C32)=Sof(H32a)=Sof(H32b)=Sof(C31)=Sof(H31a)=Sof(H31b)=
 FVAR(1)
 Fixed Sof: S4(0.5) S3(0.5) S3A(0.5) S4A(0.5) C33A(0.5) H33A(0.5) C34(0.5)
 H34a(0.5) H34b(0.5) C35(0.5) H35a(0.5) H35b(0.5) C33(0.5) H33(0.5) C34A(0.5)
 H34c(0.5) H34d(0.5) C35A(0.5) H35c(0.5) H35d(0.5) O4(0.5) H4a(0.5) C50(0.5)
 H50a(0.5) H50b(0.5) H50c(0.5)
4.a Ternary CH refined with riding coordinates:
 C30(H30a), C30(H30), C33A(H33A), C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C31(H31a,H31b), C34(H34a,H34b), C35(H35a,H35b), C34A(H34c,
 H34d), C35A(H35c,H35d), C31A(H31c,H31d), C32A(H32c,H32d)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C19(H19), C18(H18), C17(H17), C1(H1), C11(H11), C41(H41), C9(H9),
 C39(H39), C16(H16), C3(H3), C10(H10), C29(H29), C4(H4), C42(H42), C2(H2a),
 C40(H40), C25(H25), C43(H43), C49(H49), C45(H45), C46(H46), C47(H47), C48(H48)
4.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C36(H36a,H36b,H36c), C21(H21a,H21b,H21c), C20(H20a,H20b,
 H20c), C14(H14a,H14b,H14c), C23(H23a,H23b,H23c), C37(H37a,H37b,H37c), C51(H51a,
 H51b,H51c), C50(H50a,H50b,H50c)
4.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O4(H4a)
;
_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 0.61666(2) 0.43736(2) 0.30125(2) 0.01522(5) Uani 1 1 d . . . . .
S2 S 0.77777(4) 0.63228(5) 0.45972(4) 0.0437(2) Uani 1 1 d . . . . .
S1 S 0.76296(9) 0.49267(8) 0.52853(13) 0.0360(4) Uani 0.775(6) 1 d . . P A 2
S4 S 0.73899(12) 0.21317(19) 0.31040(14) 0.0446(7) Uani 0.5 1 d . U P B 1
O2 O 0.45797(7) 0.37747(11) 0.19936(9) 0.0233(4) Uani 1 1 d . . . . .
N4 N 0.62373(8) 0.58505(14) 0.30751(10) 0.0198(5) Uani 1 1 d . . . . .
O1 O 0.69520(7) 0.43451(11) 0.33252(9) 0.0222(4) Uani 1 1 d . . . . .
O3 O 0.52924(7) 0.47291(12) 0.22814(11) 0.0323(5) Uani 1 1 d . . . . .
N7 N 0.60181(8) 0.34396(13) 0.21320(10) 0.0187(4) Uani 1 1 d . . . . .
N5 N 0.61598(8) 0.50001(13) 0.20474(10) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.62721(8) 0.50087(13) 0.40446(11) 0.0217(5) Uani 1 1 d . . . . .
N6 N 0.60868(9) 0.45507(15) 0.15213(11) 0.0253(5) Uani 1 1 d . . . . .
N2 N 0.63063(10) 0.45111(14) 0.45321(12) 0.0297(6) Uani 1 1 d . . . . .
H2 H 0.621938 0.467245 0.482243 0.036 Uiso 1 1 calc R U . . .
N1 N 0.65075(8) 0.34849(13) 0.40133(10) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.59284(10) 0.26413(16) 0.21503(13) 0.0242(6) Uani 1 1 d . . . . .
H19 H 0.594708 0.243410 0.254136 0.029 Uiso 1 1 calc R U . C 1
C12 C 0.62724(10) 0.62477(17) 0.25935(14) 0.0241(6) Uani 1 1 d . . . . .
C8 C 0.62448(9) 0.62703(16) 0.35763(13) 0.0211(5) Uani 1 1 d . . . . .
C18 C 0.58129(12) 0.21121(18) 0.16471(14) 0.0317(7) Uani 1 1 d . . . D 1
H18 H 0.575380 0.155549 0.168393 0.038 Uiso 1 1 calc R U . D 1
C13 C 0.62330(11) 0.57766(17) 0.20399(15) 0.0270(6) Uani 1 1 d . . . . .
C28 C 0.76838(10) 0.37994(19) 0.33358(13) 0.0281(6) Uani 1 1 d . . . . .
C15 C 0.59976(10) 0.37498(17) 0.15816(13) 0.0235(6) Uani 1 1 d . . . . .
C27 C 0.74505(10) 0.43054(16) 0.35954(13) 0.0208(5) Uani 1 1 d . . . . .
C6 C 0.62511(10) 0.57834(16) 0.41108(13) 0.0212(6) Uani 1 1 d . . . . .
C38 C 1.01696(10) 0.35865(16) 0.31546(13) 0.0216(5) Uani 1 1 d . . . . .
C5 C 0.64862(11) 0.37348(17) 0.45434(13) 0.0256(6) Uani 1 1 d . . . . .
C17 C 0.57861(15) 0.2427(2) 0.10801(15) 0.0437(9) Uani 1 1 d . . . . .
H17 H 0.570265 0.208367 0.071457 0.052 Uiso 1 1 calc R U . D 1
C1 C 0.67043(10) 0.27472(16) 0.40405(13) 0.0222(5) Uani 1 1 d . . . . .
H1 H 0.673303 0.257222 0.367229 0.027 Uiso 1 1 calc R U . . .
C11 C 0.63300(11) 0.70972(17) 0.26217(15) 0.0310(7) Uani 1 1 d . . . . .
H11 H 0.637579 0.737225 0.229719 0.037 Uiso 1 1 calc R U . . .
C41 C 1.03802(12) 0.26655(18) 0.42902(14) 0.0328(7) Uani 1 1 d . . . . .
H41 H 1.044529 0.236522 0.467072 0.039 Uiso 1 1 calc R U . . .
C9 C 0.62685(10) 0.71113(17) 0.35999(14) 0.0282(6) Uani 1 1 d . . . . .
H9 H 0.625002 0.739829 0.394019 0.034 Uiso 1 1 calc R U . . .
C39 C 0.99213(11) 0.28562(17) 0.31270(14) 0.0266(6) Uani 1 1 d . . . . .
H39 H 0.967509 0.265963 0.271011 0.032 Uiso 1 1 calc R U . . .
C26 C 0.77678(10) 0.47575(18) 0.41610(15) 0.0284(6) Uani 1 1 d . . . . .
C16 C 0.58797(15) 0.3232(2) 0.10445(15) 0.0451(9) Uani 1 1 d . . . . .
H16 H 0.586501 0.344248 0.065654 0.054 Uiso 1 1 calc R U . . .
C3 C 0.68261(12) 0.24971(18) 0.51051(14) 0.0343(7) Uani 1 1 d . . . . .
H3 H 0.692826 0.215423 0.547532 0.041 Uiso 1 1 calc R U . . .
C10 C 0.63194(12) 0.75215(18) 0.31180(15) 0.0335(7) Uani 1 1 d . . . . .
H10 H 0.634690 0.809400 0.313216 0.040 Uiso 1 1 calc R U . . .
C29 C 0.82088(10) 0.37490(19) 0.36396(14) 0.0301(6) Uani 1 1 d . . . . .
H29 H 0.835604 0.340392 0.345435 0.036 Uiso 1 1 calc R U . . .
C4 C 0.66400(13) 0.32508(18) 0.51027(14) 0.0345(7) Uani 1 1 d . . . . .
H4 H 0.661549 0.344131 0.547025 0.041 Uiso 1 1 calc R U . . .
C42 C 1.06467(12) 0.33644(19) 0.43418(14) 0.0323(7) Uani 1 1 d . . . . .
H42 H 1.090246 0.354058 0.476017 0.039 Uiso 1 1 calc R U . . .
C24 C 0.85204(11) 0.41805(19) 0.41971(17) 0.0329(7) Uani 1 1 d . . . . .
C30 C 0.75273(11) 0.5293(2) 0.44542(17) 0.0369(8) Uani 1 1 d . . . . .
H30A H 0.715717 0.531706 0.414314 0.044 Uiso 0.775(6) 1 calc R U P A 2
H30 H 0.717876 0.536655 0.407938 0.044 Uiso 0.225(6) 1 calc R U P A 1
C2 C 0.68660(11) 0.22322(17) 0.45667(13) 0.0270(6) Uani 1 1 d . . . . .
H2A H 0.700001 0.171476 0.456304 0.032 Uiso 1 1 calc R U . . .
C40 C 1.00200(12) 0.24140(18) 0.36789(15) 0.0321(7) Uani 1 1 d . . . . .
H40 H 0.983711 0.193132 0.363515 0.039 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.4245(3) 0.250000 0.0220(9) Uani 1 2 d S T P . .
C7 C 0.62611(12) 0.61597(19) 0.46977(14) 0.0330(7) Uani 1 1 d . . . . .
H7A H 0.596476 0.598563 0.472671 0.049 Uiso 1 1 calc R U . . .
H7B H 0.625822 0.674967 0.465781 0.049 Uiso 1 1 calc R U . . .
H7C H 0.656688 0.599125 0.509442 0.049 Uiso 1 1 calc R U . . .
C25 C 0.82895(11) 0.4685(2) 0.44521(18) 0.0392(8) Uani 1 1 d . . . . .
H25 H 0.849494 0.498934 0.483677 0.047 Uiso 1 1 calc R U . . .
C44 C 0.95192(12) 0.47225(18) 0.23776(13) 0.0304(7) Uani 1 1 d . . . . .
C36 C 0.46988(12) 0.3176(2) 0.16447(17) 0.0444(9) Uani 1 1 d . . . . .
H36A H 0.438997 0.289904 0.132929 0.067 Uiso 1 1 calc R U . . .
H36B H 0.493446 0.278180 0.195679 0.067 Uiso 1 1 calc R U . . .
H36C H 0.485328 0.343851 0.141004 0.067 Uiso 1 1 calc R U . . .
C43 C 1.05421(11) 0.38102(18) 0.37845(13) 0.0279(6) Uani 1 1 d . . . . .
H43 H 1.073152 0.428663 0.383336 0.033 Uiso 1 1 calc R U . . .
C49 C 0.91782(12) 0.45332(19) 0.25943(15) 0.0349(7) Uani 1 1 d . . . . .
H49 H 0.924097 0.407238 0.286654 0.042 Uiso 1 1 calc R U . . .
C22 C 0.90975(11) 0.4117(2) 0.45323(19) 0.0468(10) Uani 1 1 d . . . . .
C45 C 0.94022(16) 0.5422(2) 0.19896(16) 0.0440(9) Uani 1 1 d . . . . .
H45 H 0.962716 0.558732 0.183865 0.053 Uiso 1 1 calc R U . . .
B2 B 1.000000 0.4152(3) 0.250000 0.0243(9) Uani 1 2 d S T P . .
C46 C 0.89746(17) 0.5885(2) 0.18150(18) 0.0576(12) Uani 1 1 d . . . . .
H46 H 0.891063 0.634866 0.154573 0.069 Uiso 1 1 calc R U . . .
C21 C 0.93303(13) 0.4108(3) 0.52702(19) 0.0535(10) Uani 1 1 d . . . . .
H21A H 0.923886 0.460431 0.541629 0.080 Uiso 1 1 calc R U . . .
H21B H 0.969728 0.407496 0.546901 0.080 Uiso 1 1 calc R U . . .
H21C H 0.920590 0.363846 0.540453 0.080 Uiso 1 1 calc R U . . .
C20 C 0.92882(15) 0.4891(3) 0.4330(2) 0.0772(16) Uani 1 1 d . . . . .
H20A H 0.910716 0.494492 0.385057 0.116 Uiso 1 1 calc R U . . .
H20B H 0.964964 0.484032 0.448423 0.116 Uiso 1 1 calc R U . . .
H20C H 0.922668 0.536954 0.452771 0.116 Uiso 1 1 calc R U . . .
C47 C 0.86468(17) 0.5674(2) 0.20295(19) 0.0601(13) Uani 1 1 d . . . . .
H47 H 0.835272 0.598608 0.190931 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6236(2) 0.6210(2) 0.1479(2) 0.0715(15) Uani 1 1 d . . . . .
H14A H 0.657945 0.639024 0.161026 0.107 Uiso 1 1 calc R U . . .
H14B H 0.601272 0.668022 0.135757 0.107 Uiso 1 1 calc R U . . .
H14C H 0.611958 0.584420 0.110259 0.107 Uiso 1 1 calc R U . . .
C23 C 0.92604(14) 0.3393(3) 0.4284(3) 0.092(2) Uani 1 1 d . . . . .
H23A H 0.917152 0.289479 0.443170 0.138 Uiso 1 1 calc R U . . .
H23B H 0.962536 0.341157 0.445755 0.138 Uiso 1 1 calc R U . . .
H23C H 0.908959 0.340314 0.380349 0.138 Uiso 1 1 calc R U . . .
C37 C 0.50236(13) 0.5302(3) 0.1770(3) 0.0770(17) Uani 1 1 d . . . . .
H37A H 0.488062 0.572034 0.192829 0.116 Uiso 1 1 calc R U . . .
H37B H 0.475187 0.502694 0.139111 0.116 Uiso 1 1 calc R U . . .
H37C H 0.525392 0.555223 0.164079 0.116 Uiso 1 1 calc R U . . .
C32 C 0.76992(18) 0.6533(3) 0.5300(2) 0.0426(12) Uani 0.775(6) 1 d . U P A 2
H32A H 0.787796 0.703616 0.551919 0.051 Uiso 0.775(6) 1 calc R U P A 2
H32B H 0.733810 0.659708 0.516433 0.051 Uiso 0.775(6) 1 calc R U P A 2
C48 C 0.87476(13) 0.4994(2) 0.24270(18) 0.0484(9) Uani 1 1 d . . . . .
H48 H 0.852398 0.484457 0.258423 0.058 Uiso 1 1 calc R U . . .
C31 C 0.7917(2) 0.5826(3) 0.5755(2) 0.0472(12) Uani 0.775(6) 1 d . U P A 2
H31A H 0.784442 0.587333 0.612389 0.057 Uiso 0.775(6) 1 calc R U P A 2
H31B H 0.828609 0.580678 0.593657 0.057 Uiso 0.775(6) 1 calc R U P A 2
S1A S 0.7436(3) 0.4913(3) 0.4959(4) 0.0311(13) Uani 0.225(6) 1 d . . P A 1
S3 S 0.75305(11) 0.30570(17) 0.21504(11) 0.0529(6) Uani 0.5 1 d . U P B 1
S3A S 0.76006(10) 0.35235(19) 0.21254(12) 0.0565(7) Uani 0.5 1 d . U P E 2
S4A S 0.73500(12) 0.23498(19) 0.28513(14) 0.0475(7) Uani 0.5 1 d . U P E 2
C33A C 0.7378(5) 0.3431(6) 0.2715(6) 0.0333(19) Uani 0.5 1 d . U P E 2
H33A H 0.703084 0.366050 0.251939 0.040 Uiso 0.5 1 calc R U P E 2
C34 C 0.7218(5) 0.2145(9) 0.1884(6) 0.076(3) Uani 0.5 1 d . U P B 1
H34A H 0.687714 0.226491 0.151781 0.091 Uiso 0.5 1 calc R U P B 1
H34B H 0.739413 0.182968 0.169647 0.091 Uiso 0.5 1 calc R U P B 1
C35 C 0.7157(4) 0.1628(6) 0.2327(4) 0.065(2) Uani 0.5 1 d . U P B 1
H35A H 0.734490 0.111823 0.238539 0.078 Uiso 0.5 1 calc R U P B 1
H35B H 0.679667 0.149298 0.214915 0.078 Uiso 0.5 1 calc R U P B 1
C33 C 0.7341(5) 0.3156(6) 0.2780(6) 0.035(2) Uani 0.5 1 d . U P B 1
H33 H 0.698216 0.333430 0.256757 0.042 Uiso 0.5 1 calc R U P B 1
C34A C 0.7194(3) 0.2716(6) 0.1630(4) 0.0626(19) Uani 0.5 1 d . U P E 2
H34C H 0.683793 0.287307 0.145660 0.075 Uiso 0.5 1 calc R U P E 2
H34D H 0.725113 0.260794 0.125417 0.075 Uiso 0.5 1 calc R U P E 2
C35A C 0.7318(6) 0.1906(7) 0.2083(6) 0.072(3) Uani 0.5 1 d . U P E 2
H35C H 0.764177 0.165889 0.217449 0.086 Uiso 0.5 1 calc R U P E 2
H35D H 0.704585 0.149947 0.187642 0.086 Uiso 0.5 1 calc R U P E 2
O5 O 0.67032(16) 0.4944(2) 0.09416(19) 0.0911(11) Uani 1 1 d . U . . .
H5 H 0.650711 0.479535 0.107907 0.137 Uiso 1 1 calc R U . . .
O4 O 0.5705(3) 0.5096(4) 0.0220(3) 0.094(3) Uani 0.5 1 d . U P . .
H4A H 0.582205 0.495949 0.061476 0.141 Uiso 0.5 1 calc R U P . .
C51 C 0.7195(3) 0.5170(5) 0.1505(4) 0.138(3) Uani 1 1 d . U . . .
H51A H 0.735945 0.557061 0.136396 0.208 Uiso 1 1 calc R U . . .
H51B H 0.740826 0.468821 0.167060 0.208 Uiso 1 1 calc R U . . .
H51C H 0.714272 0.539976 0.185454 0.208 Uiso 1 1 calc R U . . .
C50 C 0.5272(6) 0.5548(9) 0.0024(9) 0.137(6) Uani 0.5 1 d . U P . .
H50A H 0.521923 0.590060 -0.034153 0.205 Uiso 0.5 1 calc R U P . .
H50B H 0.530640 0.587856 0.039247 0.205 Uiso 0.5 1 calc R U P . .
H50C H 0.498258 0.518473 -0.011759 0.205 Uiso 0.5 1 calc R U P . .
C31A C 0.8038(6) 0.5230(10) 0.5578(7) 0.039(3) Uani 0.225(6) 1 d . U P A 1
H31C H 0.807833 0.511768 0.601768 0.047 Uiso 0.225(6) 1 calc R U P A 1
H31D H 0.830446 0.493679 0.553553 0.047 Uiso 0.225(6) 1 calc R U P A 1
C32A C 0.8076(7) 0.6133(10) 0.5488(8) 0.046(3) Uani 0.225(6) 1 d . U P A 1
H32C H 0.843258 0.630432 0.570764 0.055 Uiso 0.225(6) 1 calc R U P A 1
H32D H 0.789980 0.643971 0.568073 0.055 Uiso 0.225(6) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.4718(18) 2_655 ?
Dy1 N4 2.451(2) . ?
Dy1 O1 2.1326(18) . ?
Dy1 O3 2.4307(19) . ?
Dy1 N7 2.430(2) . ?
Dy1 N5 2.469(2) . ?
Dy1 N3 2.500(2) . ?
Dy1 N1 2.515(2) . ?
S2 C30 1.828(3) . ?
S2 C32 1.802(4) . ?
S2 C32A 1.844(16) . ?
S1 C30 1.907(4) . ?
S1 C31 1.801(5) . ?
S4 C35 1.797(8) . ?
S4 C33 1.832(10) . ?
O2 B1 1.471(3) . ?
O2 C36 1.436(3) . ?
N4 C12 1.350(3) . ?
N4 C8 1.351(3) . ?
O1 C27 1.330(3) . ?
O3 B1 1.462(3) . ?
O3 C37 1.428(4) . ?
N7 C19 1.353(3) . ?
N7 C15 1.356(3) . ?
N5 N6 1.357(3) . ?
N5 C13 1.305(3) . ?
N3 N2 1.366(3) . ?
N3 C6 1.296(3) . ?
N6 C15 1.373(4) . ?
N2 H2 0.8800 . ?
N2 C5 1.391(4) . ?
N1 C5 1.335(3) . ?
N1 C1 1.347(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.366(4) . ?
C12 C13 1.463(4) . ?
C12 C11 1.414(4) . ?
C8 C6 1.477(4) . ?
C8 C9 1.393(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.387(4) . ?
C13 C14 1.496(4) . ?
C28 C27 1.411(4) . ?
C28 C29 1.399(4) . ?
C28 C33A 1.421(12) . ?
C28 C33 1.608(11) . ?
C15 C16 1.412(4) . ?
C27 C26 1.411(4) . ?
C6 C7 1.491(4) . ?
C38 C39 1.410(4) . ?
C38 C43 1.399(4) . ?
C38 B2 1.645(4) . ?
C5 C4 1.403(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.374(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.368(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(5) . ?
C41 C40 1.373(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(4) . ?
C26 C30 1.509(4) . ?
C26 C25 1.395(4) . ?
C16 H16 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.368(4) . ?
C3 C2 1.390(4) . ?
C10 H10 0.9500 . ?
C29 H29 0.9500 . ?
C29 C24 1.378(4) . ?
C4 H4 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C24 C25 1.397(4) . ?
C24 C22 1.539(4) . ?
C30 H30A 1.0000 . ?
C30 H30 1.0000 . ?
C30 S1A 1.476(7) . ?
C2 H2A 0.9500 . ?
C40 H40 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C25 H25 0.9500 . ?
C44 C49 1.394(5) . ?
C44 C45 1.404(4) . ?
C44 B2 1.645(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C43 H43 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.397(4) . ?
C22 C21 1.509(5) . ?
C22 C20 1.570(6) . ?
C22 C23 1.515(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.362(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.393(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.498(7) . ?
C48 H48 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
S1A C31A 1.770(17) . ?
S3 C34 1.730(14) . ?
S3 C33 1.827(13) . ?
S3A C33A 1.813(13) . ?
S3A C34A 1.803(9) . ?
S4A C33A 1.825(10) . ?
S4A C35A 1.895(14) . ?
C33A H33A 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.422(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C33 H33 1.0000 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.633(15) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
O5 H5 0.8400 . ?
O5 C51 1.480(8) . ?
O4 H4A 0.8400 . ?
O4 C50 1.386(17) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.52(2) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 N3 81.96(7) 2_655 . ?
O2 Dy1 N1 74.51(6) 2_655 . ?
N4 Dy1 O2 116.98(6) . 2_655 ?
N4 Dy1 N5 66.26(7) . . ?
N4 Dy1 N3 63.72(7) . . ?
N4 Dy1 N1 122.88(7) . . ?
O1 Dy1 O2 150.08(6) . 2_655 ?
O1 Dy1 N4 87.16(7) . . ?
O1 Dy1 O3 154.99(7) . . ?
O1 Dy1 N7 89.46(7) . . ?
O1 Dy1 N5 80.27(7) . . ?
O1 Dy1 N3 94.80(7) . . ?
O1 Dy1 N1 77.49(7) . . ?
O3 Dy1 O2 53.46(6) . 2_655 ?
O3 Dy1 N4 80.50(7) . . ?
O3 Dy1 N5 74.87(7) . . ?
O3 Dy1 N3 99.02(7) . . ?
O3 Dy1 N1 127.42(7) . . ?
N7 Dy1 O2 87.06(7) . 2_655 ?
N7 Dy1 N4 131.22(7) . . ?
N7 Dy1 O3 82.64(7) . . ?
N7 Dy1 N5 65.21(7) . . ?
N7 Dy1 N3 164.77(7) . . ?
N7 Dy1 N1 103.63(7) . . ?
N5 Dy1 O2 124.32(6) . 2_655 ?
N5 Dy1 N3 129.92(8) . . ?
N5 Dy1 N1 155.22(7) . . ?
N3 Dy1 N1 63.28(7) . . ?
C30 S2 C32A 88.8(5) . . ?
C32 S2 C30 96.73(18) . . ?
C31 S1 C30 98.4(2) . . ?
C35 S4 C33 95.7(5) . . ?
B1 O2 Dy1 103.27(12) . 2_655 ?
C36 O2 Dy1 139.32(17) . 2_655 ?
C36 O2 B1 117.3(2) . . ?
C12 N4 Dy1 118.41(17) . . ?
C12 N4 C8 119.7(2) . . ?
C8 N4 Dy1 121.88(17) . . ?
C27 O1 Dy1 172.75(17) . . ?
B1 O3 Dy1 105.48(12) . . ?
C37 O3 Dy1 137.05(18) . . ?
C37 O3 B1 117.2(2) . . ?
C19 N7 Dy1 123.43(17) . . ?
C19 N7 C15 118.8(2) . . ?
C15 N7 Dy1 117.62(17) . . ?
N6 N5 Dy1 121.30(16) . . ?
C13 N5 Dy1 119.98(18) . . ?
C13 N5 N6 118.7(2) . . ?
N2 N3 Dy1 118.07(16) . . ?
C6 N3 Dy1 122.66(18) . . ?
C6 N3 N2 119.0(2) . . ?
N5 N6 C15 112.9(2) . . ?
N3 N2 H2 121.9 . . ?
N3 N2 C5 116.2(2) . . ?
C5 N2 H2 121.9 . . ?
C5 N1 Dy1 119.64(17) . . ?
C5 N1 C1 117.3(2) . . ?
C1 N1 Dy1 123.07(17) . . ?
N7 C19 H19 117.6 . . ?
N7 C19 C18 124.7(3) . . ?
C18 C19 H19 117.6 . . ?
N4 C12 C13 118.0(2) . . ?
N4 C12 C11 120.2(3) . . ?
C11 C12 C13 121.7(3) . . ?
N4 C8 C6 116.0(2) . . ?
N4 C8 C9 121.8(3) . . ?
C9 C8 C6 122.2(2) . . ?
C19 C18 H18 121.6 . . ?
C19 C18 C17 116.8(3) . . ?
C17 C18 H18 121.6 . . ?
N5 C13 C12 117.0(2) . . ?
N5 C13 C14 123.9(3) . . ?
C12 C13 C14 119.0(3) . . ?
C27 C28 C33A 118.4(6) . . ?
C27 C28 C33 118.4(5) . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 C33A 120.6(6) . . ?
C29 C28 C33 120.0(5) . . ?
N7 C15 N6 122.8(2) . . ?
N7 C15 C16 119.1(3) . . ?
N6 C15 C16 118.1(2) . . ?
O1 C27 C28 121.5(2) . . ?
O1 C27 C26 121.3(2) . . ?
C26 C27 C28 117.2(2) . . ?
N3 C6 C8 114.8(2) . . ?
N3 C6 C7 122.8(3) . . ?
C8 C6 C7 122.3(2) . . ?
C39 C38 B2 121.8(2) . . ?
C43 C38 C39 114.6(2) . . ?
C43 C38 B2 123.5(2) . . ?
N2 C5 C4 119.6(2) . . ?
N1 C5 N2 117.7(2) . . ?
N1 C5 C4 122.7(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.1(2) . . ?
C2 C1 H1 117.9 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.7(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
C38 C39 H39 118.5 . . ?
C40 C39 C38 122.9(3) . . ?
C40 C39 H39 118.5 . . ?
C27 C26 C30 118.2(2) . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 C30 121.2(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C28 C29 H29 118.7 . . ?
C24 C29 C28 122.5(3) . . ?
C24 C29 H29 118.7 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 H4 120.9 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C29 C24 C25 117.0(3) . . ?
C29 C24 C22 122.3(3) . . ?
C25 C24 C22 120.7(3) . . ?
S2 C30 S1 105.30(17) . . ?
S2 C30 H30A 108.5 . . ?
S2 C30 H30 102.5 . . ?
S1 C30 H30A 108.5 . . ?
C26 C30 S2 112.3(2) . . ?
C26 C30 S1 113.5(2) . . ?
C26 C30 H30A 108.5 . . ?
C26 C30 H30 102.5 . . ?
S1A C30 S2 118.4(3) . . ?
S1A C30 C26 115.6(3) . . ?
S1A C30 H30 102.5 . . ?
C1 C2 C3 117.4(3) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
O2 B1 O2 116.2(3) . 2_655 ?
O3 B1 O2 97.54(10) . 2_655 ?
O3 B1 O2 116.65(11) . . ?
O3 B1 O2 97.54(10) 2_655 . ?
O3 B1 O2 116.65(11) 2_655 2_655 ?
O3 B1 O3 113.5(3) . 2_655 ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C49 C44 C45 114.8(3) . . ?
C49 C44 B2 124.4(3) . . ?
C45 C44 B2 120.6(3) . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C43 H43 118.6 . . ?
C42 C43 C38 122.8(3) . . ?
C42 C43 H43 118.6 . . ?
C44 C49 H49 118.7 . . ?
C44 C49 C48 122.6(3) . . ?
C48 C49 H49 118.7 . . ?
C24 C22 C20 106.8(3) . . ?
C21 C22 C24 111.4(3) . . ?
C21 C22 C20 108.4(3) . . ?
C21 C22 C23 111.6(4) . . ?
C23 C22 C24 111.4(3) . . ?
C23 C22 C20 107.0(4) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 C44 123.4(4) . . ?
C46 C45 H45 118.3 . . ?
C38 B2 C38 110.6(3) 2_755 . ?
C44 B2 C38 108.38(13) . 2_755 ?
C44 B2 C38 109.71(14) 2_755 2_755 ?
C44 B2 C38 108.38(13) 2_755 . ?
C44 B2 C38 109.71(14) . . ?
C44 B2 C44 110.0(3) . 2_755 ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.3(4) . . ?
C48 C47 H47 120.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 C32 H32A 110.4 . . ?
S2 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C31 C32 S2 106.6(3) . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 119.9(4) . . ?
C47 C48 H48 120.0 . . ?
S1 C31 H31A 110.2 . . ?
S1 C31 H31B 110.2 . . ?
C32 C31 S1 107.3(3) . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C30 S1A C31A 90.1(5) . . ?
C34 S3 C33 91.9(6) . . ?
C34A S3A C33A 91.7(4) . . ?
C33A S4A C35A 101.6(6) . . ?
C28 C33A S3A 115.8(7) . . ?
C28 C33A S4A 107.9(7) . . ?
C28 C33A H33A 108.9 . . ?
S3A C33A S4A 106.4(7) . . ?
S3A C33A H33A 108.9 . . ?
S4A C33A H33A 108.9 . . ?
S3 C34 H34A 107.2 . . ?
S3 C34 H34B 107.2 . . ?
H34A C34 H34B 106.8 . . ?
C35 C34 S3 120.5(8) . . ?
C35 C34 H34A 107.2 . . ?
C35 C34 H34B 107.2 . . ?
S4 C35 H35A 109.9 . . ?
S4 C35 H35B 109.9 . . ?
C34 C35 S4 109.1(7) . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
S4 C33 H33 109.0 . . ?
C28 C33 S4 112.9(7) . . ?
C28 C33 S3 111.9(7) . . ?
C28 C33 H33 109.0 . . ?
S3 C33 S4 104.8(6) . . ?
S3 C33 H33 109.0 . . ?
S3A C34A H34C 109.9 . . ?
S3A C34A H34D 109.9 . . ?
H34C C34A H34D 108.3 . . ?
C35A C34A S3A 108.9(6) . . ?
C35A C34A H34C 109.9 . . ?
C35A C34A H34D 109.9 . . ?
S4A C35A H35C 111.7 . . ?
S4A C35A H35D 111.7 . . ?
C34A C35A S4A 100.6(7) . . ?
C34A C35A H35C 111.7 . . ?
C34A C35A H35D 111.7 . . ?
H35C C35A H35D 109.4 . . ?
C51 O5 H5 109.5 . . ?
C50 O4 H4A 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S1A C31A H31C 110.3 . . ?
S1A C31A H31D 110.3 . . ?
H31C C31A H31D 108.5 . . ?
C32A C31A S1A 107.2(10) . . ?
C32A C31A H31C 110.3 . . ?
C32A C31A H31D 110.3 . . ?
S2 C32A H32C 110.3 . . ?
S2 C32A H32D 110.3 . . ?
C31A C32A S2 107.1(10) . . ?
C31A C32A H32C 110.3 . . ?
C31A C32A H32D 110.3 . . ?
H32C C32A H32D 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 B1 O2 129.20(10) 2_655 . . 2_655 ?
Dy1 O2 B1 O3 -116.6(2) 2_655 . . . ?
Dy1 O2 B1 O3 4.5(2) 2_655 . . 2_655 ?
Dy1 N4 C12 C13 3.9(3) . . . . ?
Dy1 N4 C12 C11 -178.0(2) . . . . ?
Dy1 N4 C8 C6 5.0(3) . . . . ?
Dy1 N4 C8 C9 -177.87(19) . . . . ?
Dy1 O3 B1 O2 -129.0(2) . . . . ?
Dy1 O3 B1 O2 -4.6(2) . . . 2_655 ?
Dy1 O3 B1 O3 118.80(13) . . . 2_655 ?
Dy1 N7 C19 C18 175.7(2) . . . . ?
Dy1 N7 C15 N6 4.1(3) . . . . ?
Dy1 N7 C15 C16 -175.9(2) . . . . ?
Dy1 N5 N6 C15 2.9(3) . . . . ?
Dy1 N5 C13 C12 -5.2(3) . . . . ?
Dy1 N5 C13 C14 179.9(3) . . . . ?
Dy1 N3 N2 C5 25.8(3) . . . . ?
Dy1 N3 C6 C8 -9.7(3) . . . . ?
Dy1 N3 C6 C7 173.5(2) . . . . ?
Dy1 N1 C5 N2 -4.5(3) . . . . ?
Dy1 N1 C5 C4 175.9(2) . . . . ?
Dy1 N1 C1 C2 -176.1(2) . . . . ?
S2 C30 S1A C31A -47.1(6) . . . . ?
S2 C32 C31 S1 -52.5(4) . . . . ?
N4 C12 C13 N5 0.8(4) . . . . ?
N4 C12 C13 C14 176.0(3) . . . . ?
N4 C12 C11 C10 -3.9(4) . . . . ?
N4 C8 C6 N3 3.0(3) . . . . ?
N4 C8 C6 C7 179.8(2) . . . . ?
N4 C8 C9 C10 -4.4(4) . . . . ?
O1 C27 C26 C30 -0.2(4) . . . . ?
O1 C27 C26 C25 177.6(3) . . . . ?
N7 C19 C18 C17 -0.2(5) . . . . ?
N7 C15 C16 C17 0.2(5) . . . . ?
N5 N6 C15 N7 -4.5(4) . . . . ?
N5 N6 C15 C16 175.5(3) . . . . ?
N3 N2 C5 N1 -13.9(4) . . . . ?
N3 N2 C5 C4 165.6(3) . . . . ?
N6 N5 C13 C12 175.6(2) . . . . ?
N6 N5 C13 C14 0.7(5) . . . . ?
N6 C15 C16 C17 -179.8(3) . . . . ?
N2 N3 C6 C8 176.6(2) . . . . ?
N2 N3 C6 C7 -0.2(4) . . . . ?
N2 C5 C4 C3 -178.5(3) . . . . ?
N1 C5 C4 C3 1.0(5) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C19 N7 C15 N6 -179.5(2) . . . . ?
C19 N7 C15 C16 0.5(4) . . . . ?
C19 C18 C17 C16 0.8(5) . . . . ?
C12 N4 C8 C6 -174.6(2) . . . . ?
C12 N4 C8 C9 2.5(4) . . . . ?
C12 C11 C10 C9 2.0(5) . . . . ?
C8 N4 C12 C13 -176.5(2) . . . . ?
C8 N4 C12 C11 1.6(4) . . . . ?
C8 C9 C10 C11 2.0(4) . . . . ?
C18 C17 C16 C15 -0.8(6) . . . . ?
C13 N5 N6 C15 -177.9(2) . . . . ?
C13 C12 C11 C10 174.1(3) . . . . ?
C28 C27 C26 C30 -179.1(3) . . . . ?
C28 C27 C26 C25 -1.3(4) . . . . ?
C28 C29 C24 C25 -0.4(5) . . . . ?
C28 C29 C24 C22 179.5(3) . . . . ?
C15 N7 C19 C18 -0.5(4) . . . . ?
C27 C28 C29 C24 0.0(5) . . . . ?
C27 C28 C33A S3A 131.1(6) . . . . ?
C27 C28 C33A S4A -109.9(6) . . . . ?
C27 C28 C33 S4 -100.1(7) . . . . ?
C27 C28 C33 S3 141.9(5) . . . . ?
C27 C26 C30 S2 -129.6(2) . . . . ?
C27 C26 C30 S1 111.1(3) . . . . ?
C27 C26 C30 S1A 90.4(5) . . . . ?
C27 C26 C25 C24 1.0(5) . . . . ?
C6 N3 N2 C5 -160.2(3) . . . . ?
C6 C8 C9 C10 172.6(3) . . . . ?
C38 C39 C40 C41 -1.4(4) . . . . ?
C5 N1 C1 C2 2.4(4) . . . . ?
C1 N1 C5 N2 177.0(2) . . . . ?
C1 N1 C5 C4 -2.6(4) . . . . ?
C11 C12 C13 N5 -177.2(3) . . . . ?
C11 C12 C13 C14 -2.1(5) . . . . ?
C41 C42 C43 C38 0.2(4) . . . . ?
C9 C8 C6 N3 -174.1(2) . . . . ?
C9 C8 C6 C7 2.7(4) . . . . ?
C39 C38 C43 C42 -2.3(4) . . . . ?
C39 C38 B2 C38 -37.13(19) . . . 2_755 ?
C39 C38 B2 C44 -157.5(3) . . . 2_755 ?
C39 C38 B2 C44 82.4(3) . . . . ?
C26 C30 S1A C31A 90.3(6) . . . . ?
C29 C28 C27 O1 -178.1(3) . . . . ?
C29 C28 C27 C26 0.8(4) . . . . ?
C29 C28 C33A S3A -40.5(9) . . . . ?
C29 C28 C33A S4A 78.5(8) . . . . ?
C29 C28 C33 S4 67.8(8) . . . . ?
C29 C28 C33 S3 -50.2(7) . . . . ?
C29 C24 C25 C26 -0.1(5) . . . . ?
C29 C24 C22 C21 -139.8(4) . . . . ?
C29 C24 C22 C20 102.0(4) . . . . ?
C29 C24 C22 C23 -14.5(6) . . . . ?
C4 C3 C2 C1 -1.2(5) . . . . ?
C42 C41 C40 C39 -0.8(4) . . . . ?
C30 S2 C32 C31 48.6(3) . . . . ?
C30 S2 C32A C31A 11.5(11) . . . . ?
C30 S1 C31 C32 31.1(4) . . . . ?
C30 C26 C25 C24 178.7(3) . . . . ?
C30 S1A C31A C32A 52.2(10) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C40 C41 C42 C43 1.4(4) . . . . ?
C25 C26 C30 S2 52.7(4) . . . . ?
C25 C26 C30 S1 -66.6(4) . . . . ?
C25 C26 C30 S1A -87.3(5) . . . . ?
C25 C24 C22 C21 40.1(5) . . . . ?
C25 C24 C22 C20 -78.1(4) . . . . ?
C25 C24 C22 C23 165.4(4) . . . . ?
C44 C49 C48 C47 -0.1(5) . . . . ?
C44 C45 C46 C47 0.9(6) . . . . ?
C36 O2 B1 O2 -53.6(2) . . . 2_655 ?
C36 O2 B1 O3 -178.3(2) . . . 2_655 ?
C36 O2 B1 O3 60.6(4) . . . . ?
C43 C38 C39 C40 2.9(4) . . . . ?
C43 C38 B2 C38 147.4(3) . . . 2_755 ?
C43 C38 B2 C44 -93.0(3) . . . . ?
C43 C38 B2 C44 27.1(3) . . . 2_755 ?
C49 C44 C45 C46 -1.7(5) . . . . ?
C49 C44 B2 C38 95.8(3) . . . 2_755 ?
C49 C44 B2 C38 -25.1(4) . . . . ?
C49 C44 B2 C44 -144.3(3) . . . 2_755 ?
C22 C24 C25 C26 180.0(3) . . . . ?
C45 C44 C49 C48 1.3(4) . . . . ?
C45 C44 B2 C38 -79.0(3) . . . 2_755 ?
C45 C44 B2 C38 160.1(3) . . . . ?
C45 C44 B2 C44 41.0(2) . . . 2_755 ?
C45 C46 C47 C48 0.4(6) . . . . ?
B2 C38 C39 C40 -173.0(2) . . . . ?
B2 C38 C43 C42 173.5(2) . . . . ?
B2 C44 C49 C48 -173.7(3) . . . . ?
B2 C44 C45 C46 173.5(3) . . . . ?
C46 C47 C48 C49 -0.8(5) . . . . ?
C37 O3 B1 O2 -179.7(3) . . . 2_655 ?
C37 O3 B1 O2 56.0(4) . . . . ?
C37 O3 B1 O3 -56.2(3) . . . 2_655 ?
C32 S2 C30 S1 -25.2(2) . . . . ?
C32 S2 C30 C26 -149.2(3) . . . . ?
S1A C31A C32A S2 -40.0(13) . . . . ?
S3 C34 C35 S4 5.6(13) . . . . ?
S3A C34A C35A S4A 45.2(9) . . . . ?
C33A C28 C27 O1 10.3(6) . . . . ?
C33A C28 C27 C26 -170.8(5) . . . . ?
C33A C28 C29 C24 171.5(5) . . . . ?
C33A S3A C34A C35A -56.8(9) . . . . ?
C33A S4A C35A C34A -13.2(9) . . . . ?
C34 S3 C33 S4 39.3(7) . . . . ?
C34 S3 C33 C28 162.0(7) . . . . ?
C35 S4 C33 C28 -160.5(7) . . . . ?
C35 S4 C33 S3 -38.4(6) . . . . ?
C33 S4 C35 C34 21.2(9) . . . . ?
C33 C28 C27 O1 -10.2(6) . . . . ?
C33 C28 C27 C26 168.7(5) . . . . ?
C33 C28 C29 C24 -167.6(5) . . . . ?
C33 S3 C34 C35 -29.3(11) . . . . ?
C34A S3A C33A C28 163.1(8) . . . . ?
C34A S3A C33A S4A 43.3(6) . . . . ?
C35A S4A C33A C28 -146.2(8) . . . . ?
C35A S4A C33A S3A -21.3(8) . . . . ?
C32A S2 C30 C26 -111.4(6) . . . . ?
C32A S2 C30 S1A 27.4(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_1@Y
_database_code_depnum_ccdc_archive 'CCDC 2303421'
loop_
_audit_author_name
_audit_author_address
'Zhou Yingqian'
;SUN YAT SEN UNIVERSITY
China
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C74 H90 B Dy0.08 N14 O6 S8 Y1.92, C24 H20 B, 3(C H4 O)'
_chemical_formula_sum            'C101 H122 B2 Dy0.08 N14 O9 S8 Y1.92'
_chemical_formula_weight         2137.93
_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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.414(3)
_cell_length_b                   16.4824(13)
_cell_length_c                   23.334(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.220(4)
_cell_angle_gamma                90
_cell_volume                     10208.9(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9505
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8621.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4465
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60606
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      120.00
_diffrn_detector                 'Bruker PHOTON II-70 CMOS detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker_D8_QUEST
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS microfocus'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8601
_reflns_number_total             10401
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.239
_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)+(0.0728P)²+18.7069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{Y1, Dy1}
3. Restrained distances
 S2-C32 \\sim S2A-C32
 with sigma of 0.02
 S2-C30 \\sim S2A-C30
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C35A \\sim C34A \\sim C34 \\sim C35 \\sim C33 \\sim C33A \\sim S3A \\sim S3
\\sim S4A \\sim S4: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C32A \\sim C31A \\sim C31 \\sim C32: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C51) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Y1) = Uanis(Dy1)
5. Others
 Sof(H30)=Sof(S1A)=Sof(C31A)=Sof(H31c)=Sof(H31d)=Sof(C32A)=Sof(H32c)=Sof(H32d)=
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=Sof(S1)=Sof(H30a)=Sof(C32)=Sof(H32a)=Sof(H32b)=Sof(C31)=Sof(H31a)=
 Sof(H31b)=FVAR(1)
 Fixed Sof: Y1(0.96) Dy1(0.04) S4(0.5) S3(0.5) S3A(0.5) S4A(0.5) C33A(0.5)
 H33A(0.5) C34(0.5) H34a(0.5) H34b(0.5) C35(0.5) H35a(0.5) H35b(0.5) C33(0.5)
 H33(0.5) C34A(0.5) H34c(0.5) H34d(0.5) C35A(0.5) H35c(0.5) H35d(0.5) O4(0.5)
 H4a(0.5) C50(0.5) H50a(0.5) H50b(0.5) H50c(0.5)
6.a Ternary CH refined with riding coordinates:
 C30(H30a), C30(H30), C33A(H33A), C33(H33)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C31(H31a,H31b), C34(H34a,H34b), C35(H35a,H35b), C34A(H34c,
 H34d), C35A(H35c,H35d), C31A(H31c,H31d), C32A(H32c,H32d)
6.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C19(H19), C18(H18), C17(H17), C1(H1), C11(H11), C41(H41), C9(H9),
 C39(H39), C16(H16), C3(H3), C10(H10), C29(H29), C4(H4), C42(H42), C2(H2a),
 C40(H40), C25(H25), C43(H43), C49(H49), C45(H45), C46(H46), C47(H47), C48(H48)
6.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C36(H36a,H36b,H36c), C21(H21a,H21b,H21c), C20(H20a,H20b,
 H20c), C14(H14a,H14b,H14c), C23(H23a,H23b,H23c), C37(H37a,H37b,H37c), C51(H51a,
 H51b,H51c), C50(H50a,H50b,H50c)
6.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O4(H4a)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.61621(2) 0.43732(2) 0.30111(2) 0.01610(10) Uani 0.96 1 d . . P A 1
Dy1 Dy 0.61621(2) 0.43732(2) 0.30111(2) 0.01610(10) Uani 0.04 1 d . . P A 2
S2 S 0.77917(16) 0.63284(16) 0.4612(2) 0.0362(7) Uani 0.755(7) 1 d D . P B 2
S1 S 0.76145(12) 0.49316(10) 0.52685(16) 0.0393(6) Uani 0.755(7) 1 d . . P B 2
S4 S 0.73998(16) 0.2116(2) 0.31210(17) 0.0444(8) Uani 0.5 1 d . U P C 1
O2 O 0.45806(8) 0.37731(14) 0.19947(11) 0.0243(5) Uani 1 1 d . . . . .
N4 N 0.62333(10) 0.58447(17) 0.30759(13) 0.0214(6) Uani 1 1 d . . . . .
O1 O 0.69456(8) 0.43416(14) 0.33231(11) 0.0240(5) Uani 1 1 d . . . . .
O3 O 0.52919(9) 0.47255(15) 0.22777(14) 0.0343(6) Uani 1 1 d . . . . .
N7 N 0.60126(10) 0.34409(16) 0.21369(13) 0.0209(6) Uani 1 1 d . . . . .
N5 N 0.61564(10) 0.49978(17) 0.20503(13) 0.0216(6) Uani 1 1 d . . . . .
N3 N 0.62645(10) 0.50023(17) 0.40399(13) 0.0232(6) Uani 1 1 d . . . . .
N6 N 0.60853(12) 0.45469(18) 0.15248(14) 0.0281(7) Uani 1 1 d . . . . .
N2 N 0.62965(13) 0.44989(18) 0.45218(15) 0.0319(7) Uani 1 1 d . . . . .
H2 H 0.620667 0.465678 0.481013 0.038 Uiso 1 1 calc R U . . .
N1 N 0.64993(10) 0.34801(16) 0.40025(13) 0.0221(6) Uani 1 1 d . . . . .
C19 C 0.59213(13) 0.2643(2) 0.21532(16) 0.0268(7) Uani 1 1 d . . . . .
H19 H 0.593696 0.243437 0.254245 0.032 Uiso 1 1 calc R U . D 1
C12 C 0.62706(12) 0.6249(2) 0.25947(17) 0.0261(7) Uani 1 1 d . . . . .
C8 C 0.62442(12) 0.6265(2) 0.35808(16) 0.0240(7) Uani 1 1 d . . . . .
C18 C 0.58076(15) 0.2111(2) 0.16487(18) 0.0348(9) Uani 1 1 d . . . E 1
H18 H 0.574851 0.155200 0.168467 0.042 Uiso 1 1 calc R U . E 1
C13 C 0.62297(14) 0.5775(2) 0.20397(18) 0.0292(8) Uani 1 1 d . . . . .
C28 C 0.76761(13) 0.3789(2) 0.33326(17) 0.0302(8) Uani 1 1 d . . . . .
C15 C 0.59963(13) 0.3747(2) 0.15853(16) 0.0280(8) Uani 1 1 d . . . . .
C27 C 0.74432(12) 0.4301(2) 0.35881(16) 0.0231(7) Uani 1 1 d . . . . .
C6 C 0.62462(12) 0.5775(2) 0.41098(17) 0.0235(7) Uani 1 1 d . . . . .
C38 C 1.01683(13) 0.3578(2) 0.31553(16) 0.0239(7) Uani 1 1 d . . . . .
C5 C 0.64778(14) 0.3726(2) 0.45334(17) 0.0269(7) Uani 1 1 d . . . . .
C17 C 0.57829(19) 0.2426(3) 0.1085(2) 0.0484(11) Uani 1 1 d . . . . .
H17 H 0.569787 0.208173 0.071928 0.058 Uiso 1 1 calc R U . E 1
C1 C 0.67026(13) 0.2744(2) 0.40309(17) 0.0256(7) Uani 1 1 d . . . . .
H1 H 0.673420 0.257337 0.366380 0.031 Uiso 1 1 calc R U . . .
C11 C 0.63307(14) 0.7096(2) 0.26270(19) 0.0347(9) Uani 1 1 d . . . . .
H11 H 0.637583 0.737596 0.230346 0.042 Uiso 1 1 calc R U . . .
C41 C 1.03782(16) 0.2662(2) 0.42923(19) 0.0364(9) Uani 1 1 d . . . . .
H41 H 1.044105 0.236183 0.467265 0.044 Uiso 1 1 calc R U . . .
C9 C 0.62714(13) 0.7107(2) 0.36059(18) 0.0309(8) Uani 1 1 d . . . . .
H9 H 0.625418 0.739481 0.394712 0.037 Uiso 1 1 calc R U . . .
C39 C 0.99211(14) 0.2852(2) 0.31276(17) 0.0302(8) Uani 1 1 d . . . . .
H39 H 0.967530 0.265419 0.271041 0.036 Uiso 1 1 calc R U . . .
C26 C 0.77619(13) 0.4768(2) 0.41491(19) 0.0309(8) Uani 1 1 d . . . . .
C16 C 0.5880(2) 0.3228(3) 0.10501(19) 0.0504(12) Uani 1 1 d . . . . .
H16 H 0.586845 0.343609 0.066361 0.060 Uiso 1 1 calc R U . . .
C3 C 0.68234(15) 0.2483(2) 0.50941(18) 0.0359(9) Uani 1 1 d . . . . .
H3 H 0.692671 0.213573 0.546275 0.043 Uiso 1 1 calc R U . . .
C10 C 0.63235(15) 0.7516(2) 0.3131(2) 0.0385(9) Uani 1 1 d . . . . .
H10 H 0.635465 0.809039 0.315006 0.046 Uiso 1 1 calc R U . . .
C29 C 0.82007(13) 0.3745(2) 0.36350(18) 0.0321(8) Uani 1 1 d . . . . .
H29 H 0.834806 0.339736 0.345056 0.039 Uiso 1 1 calc R U . . .
C4 C 0.66317(16) 0.3237(2) 0.50917(19) 0.0379(9) Uani 1 1 d . . . . .
H4 H 0.660380 0.342274 0.545792 0.045 Uiso 1 1 calc R U . . .
C42 C 1.06465(15) 0.3357(2) 0.43446(18) 0.0366(9) Uani 1 1 d . . . . .
H42 H 1.090490 0.353056 0.476271 0.044 Uiso 1 1 calc R U . . .
C24 C 0.85141(14) 0.4183(2) 0.4188(2) 0.0347(9) Uani 1 1 d . . . . .
C30 C 0.75222(14) 0.5311(3) 0.4438(2) 0.0392(10) Uani 1 1 d D . . . .
H30A H 0.715317 0.535109 0.412200 0.047 Uiso 0.755(7) 1 calc R U P B 2
H30 H 0.717273 0.536140 0.405970 0.047 Uiso 0.245(7) 1 calc R U P B 1
C2 C 0.68663(14) 0.2228(2) 0.45548(17) 0.0308(8) Uani 1 1 d . . . . .
H2A H 0.700468 0.171280 0.455058 0.037 Uiso 1 1 calc R U . . .
C40 C 1.00180(16) 0.2410(2) 0.3680(2) 0.0360(9) Uani 1 1 d . . . . .
H40 H 0.983373 0.192668 0.363554 0.043 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.4248(3) 0.250000 0.0225(11) Uani 1 2 d S T P A .
C7 C 0.62559(16) 0.6146(2) 0.47005(19) 0.0359(9) Uani 1 1 d . . . . .
H7A H 0.596702 0.595014 0.473855 0.054 Uiso 1 1 calc R U . . .
H7B H 0.623819 0.673820 0.465545 0.054 Uiso 1 1 calc R U . . .
H7C H 0.656885 0.599381 0.509475 0.054 Uiso 1 1 calc R U . . .
C25 C 0.82830(14) 0.4700(2) 0.4432(2) 0.0411(10) Uani 1 1 d . . . . .
H25 H 0.848920 0.501983 0.480774 0.049 Uiso 1 1 calc R U . . .
C44 C 0.95192(16) 0.4720(2) 0.23743(17) 0.0349(9) Uani 1 1 d . . . . .
C36 C 0.47012(16) 0.3170(3) 0.1649(2) 0.0457(11) Uani 1 1 d . . . . .
H36A H 0.439615 0.286650 0.135432 0.069 Uiso 1 1 calc R U . . .
H36B H 0.495380 0.279622 0.196506 0.069 Uiso 1 1 calc R U . . .
H36C H 0.483579 0.343512 0.139130 0.069 Uiso 1 1 calc R U . . .
C43 C 1.05404(14) 0.3806(2) 0.37874(17) 0.0304(8) Uani 1 1 d . . . . .
H43 H 1.072756 0.428696 0.383670 0.036 Uiso 1 1 calc R U . . .
C49 C 0.91773(16) 0.4527(2) 0.25923(19) 0.0381(9) Uani 1 1 d . . . . .
H49 H 0.924150 0.406673 0.286702 0.046 Uiso 1 1 calc R U . . .
C22 C 0.90911(15) 0.4133(3) 0.4518(2) 0.0482(12) Uani 1 1 d . . . . .
C45 C 0.9404(2) 0.5419(3) 0.1985(2) 0.0495(12) Uani 1 1 d . . . . .
H45 H 0.962928 0.558444 0.183426 0.059 Uiso 1 1 calc R U . . .
B2 B 1.000000 0.4149(3) 0.250000 0.0271(12) Uani 1 2 d S T P . .
C46 C 0.8979(2) 0.5876(3) 0.1813(2) 0.0656(17) Uani 1 1 d . . . . .
H46 H 0.891579 0.634196 0.154423 0.079 Uiso 1 1 calc R U . . .
C21 C 0.93212(16) 0.4100(3) 0.5258(2) 0.0557(12) Uani 1 1 d . . . . .
H21A H 0.922342 0.458491 0.541208 0.084 Uiso 1 1 calc R U . . .
H21B H 0.968910 0.407774 0.546058 0.084 Uiso 1 1 calc R U . . .
H21C H 0.919996 0.361496 0.538150 0.084 Uiso 1 1 calc R U . . .
C20 C 0.9277(2) 0.4912(4) 0.4321(3) 0.0725(17) Uani 1 1 d . . . . .
H20A H 0.911654 0.494548 0.384106 0.109 Uiso 1 1 calc R U . . .
H20B H 0.964378 0.488663 0.450655 0.109 Uiso 1 1 calc R U . . .
H20C H 0.918849 0.539168 0.449044 0.109 Uiso 1 1 calc R U . . .
C47 C 0.8646(2) 0.5670(3) 0.2023(2) 0.0658(17) Uani 1 1 d . . . . .
H47 H 0.835159 0.598575 0.190099 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6235(3) 0.6206(3) 0.1482(3) 0.0723(18) Uani 1 1 d . . . . .
H14A H 0.658020 0.636989 0.160888 0.108 Uiso 1 1 calc R U . . .
H14B H 0.601981 0.668848 0.136785 0.108 Uiso 1 1 calc R U . . .
H14C H 0.610748 0.584344 0.110094 0.108 Uiso 1 1 calc R U . . .
C23 C 0.92558(17) 0.3405(4) 0.4269(3) 0.088(2) Uani 1 1 d . . . . .
H23A H 0.915904 0.290406 0.440505 0.132 Uiso 1 1 calc R U . . .
H23B H 0.962227 0.341700 0.445196 0.132 Uiso 1 1 calc R U . . .
H23C H 0.909201 0.342400 0.378824 0.132 Uiso 1 1 calc R U . . .
C37 C 0.50223(17) 0.5292(4) 0.1759(3) 0.077(2) Uani 1 1 d . . . . .
H37A H 0.489713 0.573566 0.191990 0.116 Uiso 1 1 calc R U . . .
H37B H 0.473737 0.501740 0.139406 0.116 Uiso 1 1 calc R U . . .
H37C H 0.524737 0.551081 0.160759 0.116 Uiso 1 1 calc R U . . .
C32 C 0.7691(2) 0.6543(4) 0.5293(3) 0.0487(16) Uani 0.755(7) 1 d . U P B 2
H32A H 0.786851 0.704691 0.551835 0.058 Uiso 0.755(7) 1 calc R U P B 2
H32B H 0.732707 0.661054 0.514184 0.058 Uiso 0.755(7) 1 calc R U P B 2
C48 C 0.87454(18) 0.4987(3) 0.2421(2) 0.0530(13) Uani 1 1 d . . . . .
H48 H 0.851966 0.483503 0.257414 0.064 Uiso 1 1 calc R U . . .
C31 C 0.7896(3) 0.5837(4) 0.5742(3) 0.0554(17) Uani 0.755(7) 1 d . U P B 2
H31A H 0.781352 0.588431 0.610238 0.066 Uiso 0.755(7) 1 calc R U P B 2
H31B H 0.826677 0.581507 0.593718 0.066 Uiso 0.755(7) 1 calc R U P B 2
S1A S 0.7422(3) 0.4922(3) 0.4942(4) 0.0315(14) Uani 0.245(7) 1 d . . P B 1
S3 S 0.75077(13) 0.30366(19) 0.21367(13) 0.0509(7) Uani 0.5 1 d . U P C 1
S3A S 0.75960(14) 0.3486(3) 0.21334(17) 0.0709(10) Uani 0.5 1 d . U P F 2
S4A S 0.73445(18) 0.2330(3) 0.2871(2) 0.0584(11) Uani 0.5 1 d . U P F 2
C33A C 0.7372(6) 0.3414(8) 0.2728(8) 0.043(2) Uani 0.5 1 d . U P F 2
H33A H 0.702465 0.364590 0.252959 0.052 Uiso 0.5 1 calc R U P F 2
C34 C 0.7228(6) 0.2127(10) 0.1879(7) 0.076(3) Uani 0.5 1 d . U P C 1
H34A H 0.689560 0.222066 0.148715 0.091 Uiso 0.5 1 calc R U P C 1
H34B H 0.743186 0.181020 0.173241 0.091 Uiso 0.5 1 calc R U P C 1
C35 C 0.7149(4) 0.1625(7) 0.2328(5) 0.063(2) Uani 0.5 1 d . U P C 1
H35A H 0.731731 0.109431 0.238006 0.076 Uiso 0.5 1 calc R U P C 1
H35B H 0.678399 0.152492 0.214738 0.076 Uiso 0.5 1 calc R U P C 1
C33 C 0.7339(6) 0.3138(7) 0.2776(7) 0.037(2) Uani 0.5 1 d . U P C 1
H33 H 0.697818 0.330775 0.257058 0.044 Uiso 0.5 1 calc R U P C 1
C34A C 0.7187(5) 0.2711(8) 0.1629(5) 0.071(2) Uani 0.5 1 d . U P F 2
H34C H 0.683151 0.287417 0.145803 0.086 Uiso 0.5 1 calc R U P F 2
H34D H 0.724362 0.260564 0.125237 0.086 Uiso 0.5 1 calc R U P F 2
C35A C 0.7317(7) 0.1878(9) 0.2099(7) 0.076(3) Uani 0.5 1 d . U P F 2
H35C H 0.764329 0.163367 0.219365 0.091 Uiso 0.5 1 calc R U P F 2
H35D H 0.704735 0.146564 0.189268 0.091 Uiso 0.5 1 calc R U P F 2
O5 O 0.6694(2) 0.4951(3) 0.0930(3) 0.1023(16) Uani 1 1 d . U . . .
H5 H 0.650509 0.478484 0.107403 0.153 Uiso 1 1 calc R U . . .
O4 O 0.5684(4) 0.5100(5) 0.0219(4) 0.103(4) Uani 0.5 1 d . U P . .
H4A H 0.567523 0.470957 0.044388 0.155 Uiso 0.5 1 calc R U P . .
C51 C 0.7188(3) 0.5164(7) 0.1482(5) 0.143(4) Uani 1 1 d . U . . .
H51A H 0.737147 0.550317 0.132417 0.214 Uiso 1 1 calc R U . . .
H51B H 0.738064 0.466764 0.167920 0.214 Uiso 1 1 calc R U . . .
H51C H 0.714245 0.546339 0.181225 0.214 Uiso 1 1 calc R U . . .
C50 C 0.5256(9) 0.5583(12) 0.0020(7) 0.178(12) Uani 0.5 1 d . . P . .
H50A H 0.520420 0.591682 -0.035575 0.268 Uiso 0.5 1 calc R U P . .
H50B H 0.530243 0.593565 0.038329 0.268 Uiso 0.5 1 calc R U P . .
H50C H 0.496138 0.523509 -0.010753 0.268 Uiso 0.5 1 calc R U P . .
C31A C 0.8020(7) 0.5243(12) 0.5564(8) 0.042(3) Uani 0.245(7) 1 d . U P B 1
H31C H 0.805196 0.514258 0.600141 0.051 Uiso 0.245(7) 1 calc R U P B 1
H31D H 0.828770 0.493532 0.553490 0.051 Uiso 0.245(7) 1 calc R U P B 1
C32A C 0.8075(7) 0.6157(11) 0.5473(9) 0.046(3) Uani 0.245(7) 1 d . U P B 1
H32C H 0.843486 0.630751 0.566894 0.055 Uiso 0.245(7) 1 calc R U P B 1
H32D H 0.792024 0.648303 0.568455 0.055 Uiso 0.245(7) 1 calc R U P B 1
S2A S 0.7730(8) 0.6335(8) 0.4538(10) 0.092(6) Uani 0.245(7) 1 d D . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O2 2.460(2) 2_655 ?
Y1 N4 2.433(3) . ?
Y1 O1 2.126(2) . ?
Y1 O3 2.418(2) . ?
Y1 N7 2.413(3) . ?
Y1 N5 2.460(3) . ?
Y1 N3 2.491(3) . ?
Y1 N1 2.501(3) . ?
Dy1 O2 2.460(2) 2_655 ?
Dy1 N4 2.433(3) . ?
Dy1 O1 2.126(2) . ?
Dy1 O3 2.418(2) . ?
Dy1 N7 2.413(3) . ?
Dy1 N5 2.460(3) . ?
Dy1 N3 2.491(3) . ?
Dy1 N1 2.501(3) . ?
S2 C30 1.823(5) . ?
S2 C32 1.795(7) . ?
S1 C30 1.922(5) . ?
S1 C31 1.805(6) . ?
S4 C35 1.812(10) . ?
S4 C33 1.838(12) . ?
O2 B1 1.470(4) . ?
O2 C36 1.436(4) . ?
N4 C12 1.357(4) . ?
N4 C8 1.354(4) . ?
O1 C27 1.328(4) . ?
O3 B1 1.458(4) . ?
O3 C37 1.428(5) . ?
N7 C19 1.349(4) . ?
N7 C15 1.361(4) . ?
N5 N6 1.358(4) . ?
N5 C13 1.303(4) . ?
N3 N2 1.362(4) . ?
N3 C6 1.288(4) . ?
N6 C15 1.367(5) . ?
N2 H2 0.8800 . ?
N2 C5 1.383(4) . ?
N1 C5 1.335(4) . ?
N1 C1 1.348(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.370(5) . ?
C12 C13 1.465(5) . ?
C12 C11 1.406(5) . ?
C8 C6 1.473(5) . ?
C8 C9 1.389(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.381(6) . ?
C13 C14 1.490(5) . ?
C28 C27 1.408(5) . ?
C28 C29 1.396(5) . ?
C28 C33A 1.398(15) . ?
C28 C33 1.608(13) . ?
C15 C16 1.409(5) . ?
C27 C26 1.416(5) . ?
C6 C7 1.495(5) . ?
C38 C39 1.397(5) . ?
C38 C43 1.403(5) . ?
C38 B2 1.651(4) . ?
C5 C4 1.404(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.365(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.368(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.373(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(6) . ?
C41 C40 1.373(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(5) . ?
C26 C30 1.505(5) . ?
C26 C25 1.392(5) . ?
C16 H16 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.371(6) . ?
C3 C2 1.392(5) . ?
C10 H10 0.9500 . ?
C29 H29 0.9500 . ?
C29 C24 1.377(5) . ?
C4 H4 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.390(5) . ?
C24 C25 1.390(5) . ?
C24 C22 1.536(5) . ?
C30 H30A 1.0000 . ?
C30 H30 1.0000 . ?
C30 S1A 1.495(8) . ?
C30 S2A 1.776(14) . ?
C2 H2A 0.9500 . ?
C40 H40 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C25 H25 0.9500 . ?
C44 C49 1.399(6) . ?
C44 C45 1.401(6) . ?
C44 B2 1.640(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C43 H43 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.395(6) . ?
C22 C21 1.516(7) . ?
C22 C20 1.560(7) . ?
C22 C23 1.522(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.367(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.394(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.485(9) . ?
C48 H48 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
S1A C31A 1.765(19) . ?
S3 C34 1.683(16) . ?
S3 C33 1.806(18) . ?
S3A C33A 1.823(18) . ?
S3A C34A 1.770(12) . ?
S4A C33A 1.827(13) . ?
S4A C35A 1.914(18) . ?
C33A H33A 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.45(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C33 H33 1.0000 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.680(19) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
O5 H5 0.8400 . ?
O5 C51 1.468(10) . ?
O4 H4A 0.8400 . ?
O4 C50 1.399(19) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.54(3) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A S2A 1.93(3) . ?

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 Y1 N3 81.68(8) 2_655 . ?
O2 Y1 N1 74.29(8) 2_655 . ?
N4 Y1 O2 117.05(8) . 2_655 ?
N4 Y1 N5 66.43(9) . . ?
N4 Y1 N3 63.88(9) . . ?
N4 Y1 N1 123.05(9) . . ?
O1 Y1 O2 149.89(8) . 2_655 ?
O1 Y1 N4 87.27(9) . . ?
O1 Y1 O3 154.82(9) . . ?
O1 Y1 N7 89.48(9) . . ?
O1 Y1 N5 80.23(9) . . ?
O1 Y1 N3 95.07(9) . . ?
O1 Y1 N1 77.51(9) . . ?
O3 Y1 O2 53.69(8) . 2_655 ?
O3 Y1 N4 80.68(9) . . ?
O3 Y1 N5 74.70(9) . . ?
O3 Y1 N3 99.26(9) . . ?
O3 Y1 N1 127.51(9) . . ?
N7 Y1 O2 86.88(9) . 2_655 ?
N7 Y1 N4 131.42(9) . . ?
N7 Y1 O3 82.25(9) . . ?
N7 Y1 N5 65.25(9) . . ?
N7 Y1 N3 164.37(9) . . ?
N7 Y1 N1 103.30(9) . . ?
N5 Y1 O2 124.43(8) . 2_655 ?
N5 Y1 N3 130.26(9) . . ?
N5 Y1 N1 155.07(9) . . ?
N3 Y1 N1 63.37(9) . . ?
O2 Dy1 N3 81.68(8) 2_655 . ?
O2 Dy1 N1 74.29(8) 2_655 . ?
N4 Dy1 O2 117.05(8) . 2_655 ?
N4 Dy1 N5 66.43(9) . . ?
N4 Dy1 N3 63.88(9) . . ?
N4 Dy1 N1 123.05(9) . . ?
O1 Dy1 O2 149.89(8) . 2_655 ?
O1 Dy1 N4 87.27(9) . . ?
O1 Dy1 O3 154.82(9) . . ?
O1 Dy1 N7 89.48(9) . . ?
O1 Dy1 N5 80.23(9) . . ?
O1 Dy1 N3 95.07(9) . . ?
O1 Dy1 N1 77.51(9) . . ?
O3 Dy1 O2 53.69(8) . 2_655 ?
O3 Dy1 N4 80.68(9) . . ?
O3 Dy1 N5 74.70(9) . . ?
O3 Dy1 N3 99.26(9) . . ?
O3 Dy1 N1 127.51(9) . . ?
N7 Dy1 O2 86.88(9) . 2_655 ?
N7 Dy1 N4 131.42(9) . . ?
N7 Dy1 O3 82.25(9) . . ?
N7 Dy1 N5 65.25(9) . . ?
N7 Dy1 N3 164.37(9) . . ?
N7 Dy1 N1 103.30(9) . . ?
N5 Dy1 O2 124.43(8) . 2_655 ?
N5 Dy1 N3 130.26(9) . . ?
N5 Dy1 N1 155.07(9) . . ?
N3 Dy1 N1 63.37(9) . . ?
C32 S2 C30 97.2(3) . . ?
C31 S1 C30 98.1(3) . . ?
C35 S4 C33 93.5(6) . . ?
B1 O2 Y1 103.01(15) . 2_655 ?
C36 O2 Y1 139.5(2) . 2_655 ?
C36 O2 B1 117.4(2) . . ?
C12 N4 Y1 118.6(2) . . ?
C12 N4 Dy1 118.6(2) . . ?
C8 N4 Y1 121.9(2) . . ?
C8 N4 Dy1 121.9(2) . . ?
C8 N4 C12 119.5(3) . . ?
C27 O1 Y1 173.2(2) . . ?
C27 O1 Dy1 173.2(2) . . ?
B1 O3 Y1 105.35(14) . . ?
B1 O3 Dy1 105.35(14) . . ?
C37 O3 Y1 137.2(2) . . ?
C37 O3 Dy1 137.2(2) . . ?
C37 O3 B1 117.2(2) . . ?
C19 N7 Y1 123.6(2) . . ?
C19 N7 Dy1 123.6(2) . . ?
C19 N7 C15 118.4(3) . . ?
C15 N7 Y1 117.9(2) . . ?
C15 N7 Dy1 117.9(2) . . ?
N6 N5 Y1 121.4(2) . . ?
N6 N5 Dy1 121.4(2) . . ?
C13 N5 Y1 120.3(2) . . ?
C13 N5 Dy1 120.3(2) . . ?
C13 N5 N6 118.3(3) . . ?
N2 N3 Y1 117.8(2) . . ?
N2 N3 Dy1 117.8(2) . . ?
C6 N3 Y1 122.7(2) . . ?
C6 N3 Dy1 122.7(2) . . ?
C6 N3 N2 119.2(3) . . ?
N5 N6 C15 112.8(3) . . ?
N3 N2 H2 121.8 . . ?
N3 N2 C5 116.4(3) . . ?
C5 N2 H2 121.8 . . ?
C5 N1 Y1 119.7(2) . . ?
C5 N1 Dy1 119.7(2) . . ?
C5 N1 C1 117.2(3) . . ?
C1 N1 Y1 123.1(2) . . ?
C1 N1 Dy1 123.1(2) . . ?
N7 C19 H19 117.7 . . ?
N7 C19 C18 124.7(3) . . ?
C18 C19 H19 117.7 . . ?
N4 C12 C13 117.7(3) . . ?
N4 C12 C11 120.3(3) . . ?
C11 C12 C13 122.0(3) . . ?
N4 C8 C6 115.9(3) . . ?
N4 C8 C9 121.6(3) . . ?
C9 C8 C6 122.5(3) . . ?
C19 C18 H18 121.6 . . ?
C19 C18 C17 116.8(4) . . ?
C17 C18 H18 121.6 . . ?
N5 C13 C12 116.7(3) . . ?
N5 C13 C14 124.1(4) . . ?
C12 C13 C14 119.1(3) . . ?
C27 C28 C33 119.2(7) . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 C33A 121.1(8) . . ?
C29 C28 C33 119.6(6) . . ?
C33A C28 C27 118.1(8) . . ?
N7 C15 N6 122.5(3) . . ?
N7 C15 C16 119.3(3) . . ?
N6 C15 C16 118.1(3) . . ?
O1 C27 C28 121.8(3) . . ?
O1 C27 C26 120.9(3) . . ?
C28 C27 C26 117.3(3) . . ?
N3 C6 C8 114.8(3) . . ?
N3 C6 C7 122.6(3) . . ?
C8 C6 C7 122.5(3) . . ?
C39 C38 C43 114.7(3) . . ?
C39 C38 B2 122.0(3) . . ?
C43 C38 B2 123.2(3) . . ?
N2 C5 C4 119.8(3) . . ?
N1 C5 N2 117.5(3) . . ?
N1 C5 C4 122.7(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.2(3) . . ?
C2 C1 H1 117.9 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.7(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C38 C39 H39 118.5 . . ?
C40 C39 C38 122.9(3) . . ?
C40 C39 H39 118.5 . . ?
C27 C26 C30 118.3(3) . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 C30 121.5(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C28 C29 H29 118.5 . . ?
C24 C29 C28 122.9(3) . . ?
C24 C29 H29 118.5 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 H4 120.9 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C29 C24 C25 116.6(3) . . ?
C29 C24 C22 122.7(3) . . ?
C25 C24 C22 120.7(4) . . ?
S2 C30 S1 104.2(2) . . ?
S2 C30 H30A 108.9 . . ?
S1 C30 H30A 108.9 . . ?
C26 C30 S2 112.5(3) . . ?
C26 C30 S1 113.2(3) . . ?
C26 C30 H30A 108.9 . . ?
C26 C30 H30 101.1 . . ?
C26 C30 S2A 113.9(7) . . ?
S1A C30 C26 115.2(4) . . ?
S1A C30 H30 101.1 . . ?
S1A C30 S2A 120.0(7) . . ?
S2A C30 H30 101.1 . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
O2 B1 O2 115.6(4) 2_655 . ?
O3 B1 O2 97.59(13) 2_655 . ?
O3 B1 O2 116.27(14) . . ?
O3 B1 O2 116.27(14) 2_655 2_655 ?
O3 B1 O2 97.59(13) . 2_655 ?
O3 B1 O3 114.7(4) . 2_655 ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C26 C25 H25 118.6 . . ?
C24 C25 C26 122.7(4) . . ?
C24 C25 H25 118.6 . . ?
C49 C44 C45 115.3(4) . . ?
C49 C44 B2 124.1(3) . . ?
C45 C44 B2 120.4(4) . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C43 H43 118.6 . . ?
C42 C43 C38 122.7(4) . . ?
C42 C43 H43 118.6 . . ?
C44 C49 H49 118.8 . . ?
C48 C49 C44 122.3(4) . . ?
C48 C49 H49 118.8 . . ?
C24 C22 C20 107.4(4) . . ?
C21 C22 C24 110.6(4) . . ?
C21 C22 C20 109.5(4) . . ?
C21 C22 C23 110.6(5) . . ?
C23 C22 C24 111.1(3) . . ?
C23 C22 C20 107.5(5) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 C44 122.7(5) . . ?
C46 C45 H45 118.6 . . ?
C38 B2 C38 110.4(4) . 2_755 ?
C44 B2 C38 109.84(18) . . ?
C44 B2 C38 108.39(17) . 2_755 ?
C44 B2 C38 108.39(17) 2_755 . ?
C44 B2 C38 109.84(18) 2_755 2_755 ?
C44 B2 C44 110.0(4) 2_755 . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(5) . . ?
C47 C46 H46 119.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.7(5) . . ?
C48 C47 H47 120.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 C32 H32A 110.5 . . ?
S2 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C31 C32 S2 106.0(4) . . ?
C31 C32 H32A 110.5 . . ?
C31 C32 H32B 110.5 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 119.9(5) . . ?
C47 C48 H48 120.0 . . ?
S1 C31 H31A 110.1 . . ?
S1 C31 H31B 110.1 . . ?
C32 C31 S1 107.8(4) . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.5 . . ?
C30 S1A C31A 89.7(6) . . ?
C34 S3 C33 94.6(7) . . ?
C34A S3A C33A 93.2(6) . . ?
C33A S4A C35A 101.2(8) . . ?
C28 C33A S3A 115.5(10) . . ?
C28 C33A S4A 108.3(9) . . ?
C28 C33A H33A 109.0 . . ?
S3A C33A S4A 105.7(8) . . ?
S3A C33A H33A 109.0 . . ?
S4A C33A H33A 109.0 . . ?
S3 C34 H34A 107.6 . . ?
S3 C34 H34B 107.6 . . ?
H34A C34 H34B 107.0 . . ?
C35 C34 S3 119.0(9) . . ?
C35 C34 H34A 107.6 . . ?
C35 C34 H34B 107.6 . . ?
S4 C35 H35A 109.6 . . ?
S4 C35 H35B 109.6 . . ?
C34 C35 S4 110.4(8) . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
S4 C33 H33 108.5 . . ?
C28 C33 S4 111.7(8) . . ?
C28 C33 S3 113.8(9) . . ?
C28 C33 H33 108.5 . . ?
S3 C33 S4 105.6(7) . . ?
S3 C33 H33 108.5 . . ?
S3A C34A H34C 110.3 . . ?
S3A C34A H34D 110.3 . . ?
H34C C34A H34D 108.6 . . ?
C35A C34A S3A 106.9(8) . . ?
C35A C34A H34C 110.3 . . ?
C35A C34A H34D 110.3 . . ?
S4A C35A H35C 111.7 . . ?
S4A C35A H35D 111.7 . . ?
C34A C35A S4A 100.6(8) . . ?
C34A C35A H35C 111.7 . . ?
C34A C35A H35D 111.7 . . ?
H35C C35A H35D 109.4 . . ?
C51 O5 H5 109.5 . . ?
C50 O4 H4A 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S1A C31A H31C 110.0 . . ?
S1A C31A H31D 110.0 . . ?
H31C C31A H31D 108.4 . . ?
C32A C31A S1A 108.5(13) . . ?
C32A C31A H31C 110.0 . . ?
C32A C31A H31D 110.0 . . ?
C31A C32A H32C 110.6 . . ?
C31A C32A H32D 110.6 . . ?
C31A C32A S2A 105.6(11) . . ?
H32C C32A H32D 108.8 . . ?
S2A C32A H32C 110.6 . . ?
S2A C32A H32D 110.6 . . ?
C30 S2A C32A 88.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O2 B1 O2 129.27(12) 2_655 . . 2_655 ?
Y1 O2 B1 O3 5.3(2) 2_655 . . 2_655 ?
Y1 O2 B1 O3 -117.1(3) 2_655 . . . ?
Y1 N4 C12 C13 4.2(4) . . . . ?
Y1 N4 C12 C11 -177.7(3) . . . . ?
Y1 N4 C8 C6 4.1(4) . . . . ?
Y1 N4 C8 C9 -178.3(2) . . . . ?
Y1 O3 B1 O2 -5.4(3) . . . 2_655 ?
Y1 O3 B1 O2 -129.0(2) . . . . ?
Y1 O3 B1 O3 118.15(16) . . . 2_655 ?
Y1 N7 C19 C18 176.2(3) . . . . ?
Y1 N7 C15 N6 3.3(4) . . . . ?
Y1 N7 C15 C16 -176.2(3) . . . . ?
Y1 N5 N6 C15 3.0(4) . . . . ?
Y1 N5 C13 C12 -5.0(4) . . . . ?
Y1 N5 C13 C14 179.8(4) . . . . ?
Y1 N3 N2 C5 26.2(4) . . . . ?
Y1 N3 C6 C8 -9.6(4) . . . . ?
Y1 N3 C6 C7 173.7(3) . . . . ?
Y1 N1 C5 N2 -4.2(4) . . . . ?
Y1 N1 C5 C4 176.0(3) . . . . ?
Y1 N1 C1 C2 -176.6(3) . . . . ?
Dy1 N4 C12 C13 4.2(4) . . . . ?
Dy1 N4 C12 C11 -177.7(3) . . . . ?
Dy1 N4 C8 C6 4.1(4) . . . . ?
Dy1 N4 C8 C9 -178.3(2) . . . . ?
Dy1 O3 B1 O2 -5.4(3) . . . 2_655 ?
Dy1 O3 B1 O2 -129.0(2) . . . . ?
Dy1 O3 B1 O3 118.15(16) . . . 2_655 ?
Dy1 N7 C15 N6 3.3(4) . . . . ?
Dy1 N7 C15 C16 -176.2(3) . . . . ?
Dy1 N5 N6 C15 3.0(4) . . . . ?
Dy1 N5 C13 C12 -5.0(4) . . . . ?
Dy1 N5 C13 C14 179.8(4) . . . . ?
Dy1 N3 N2 C5 26.2(4) . . . . ?
Dy1 N3 C6 C8 -9.6(4) . . . . ?
Dy1 N3 C6 C7 173.7(3) . . . . ?
Dy1 N1 C5 N2 -4.2(4) . . . . ?
Dy1 N1 C5 C4 176.0(3) . . . . ?
Dy1 N1 C1 C2 -176.6(3) . . . . ?
S2 C32 C31 S1 -52.7(6) . . . . ?
N4 C12 C13 N5 0.5(5) . . . . ?
N4 C12 C13 C14 176.0(4) . . . . ?
N4 C12 C11 C10 -3.5(5) . . . . ?
N4 C8 C6 N3 3.5(4) . . . . ?
N4 C8 C6 C7 -179.8(3) . . . . ?
N4 C8 C9 C10 -4.6(5) . . . . ?
O1 C27 C26 C30 0.1(5) . . . . ?
O1 C27 C26 C25 178.1(4) . . . . ?
N7 C19 C18 C17 -0.5(6) . . . . ?
N7 C15 C16 C17 0.2(7) . . . . ?
N5 N6 C15 N7 -4.1(5) . . . . ?
N5 N6 C15 C16 175.4(4) . . . . ?
N3 N2 C5 N1 -14.4(5) . . . . ?
N3 N2 C5 C4 165.3(3) . . . . ?
N6 N5 C13 C12 176.0(3) . . . . ?
N6 N5 C13 C14 0.7(6) . . . . ?
N6 C15 C16 C17 -179.3(4) . . . . ?
N2 N3 C6 C8 176.4(3) . . . . ?
N2 N3 C6 C7 -0.3(5) . . . . ?
N2 C5 C4 C3 -178.1(4) . . . . ?
N1 C5 C4 C3 1.7(6) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
C19 N7 C15 N6 -179.8(3) . . . . ?
C19 N7 C15 C16 0.7(5) . . . . ?
C19 C18 C17 C16 1.4(7) . . . . ?
C12 N4 C8 C6 -174.8(3) . . . . ?
C12 N4 C8 C9 2.8(5) . . . . ?
C12 C11 C10 C9 1.7(6) . . . . ?
C8 N4 C12 C13 -176.8(3) . . . . ?
C8 N4 C12 C11 1.3(5) . . . . ?
C8 C9 C10 C11 2.2(6) . . . . ?
C18 C17 C16 C15 -1.3(8) . . . . ?
C13 N5 N6 C15 -178.0(3) . . . . ?
C13 C12 C11 C10 174.4(4) . . . . ?
C28 C27 C26 C30 -179.1(4) . . . . ?
C28 C27 C26 C25 -1.0(5) . . . . ?
C28 C29 C24 C25 -1.6(6) . . . . ?
C28 C29 C24 C22 -179.9(4) . . . . ?
C15 N7 C19 C18 -0.6(5) . . . . ?
C27 C28 C29 C24 0.5(6) . . . . ?
C27 C28 C33A S3A 131.9(8) . . . . ?
C27 C28 C33A S4A -109.8(8) . . . . ?
C27 C28 C33 S4 -100.5(8) . . . . ?
C27 C28 C33 S3 140.1(6) . . . . ?
C27 C26 C30 S2 -132.9(3) . . . . ?
C27 C26 C30 S1 109.2(4) . . . . ?
C27 C26 C30 S1A 88.7(5) . . . . ?
C27 C26 C30 S2A -126.9(8) . . . . ?
C27 C26 C25 C24 -0.1(7) . . . . ?
C6 N3 N2 C5 -159.5(3) . . . . ?
C6 C8 C9 C10 172.9(3) . . . . ?
C38 C39 C40 C41 -1.5(6) . . . . ?
C5 N1 C1 C2 2.9(5) . . . . ?
C1 N1 C5 N2 176.4(3) . . . . ?
C1 N1 C5 C4 -3.4(5) . . . . ?
C11 C12 C13 N5 -177.5(3) . . . . ?
C11 C12 C13 C14 -2.1(6) . . . . ?
C41 C42 C43 C38 -0.8(6) . . . . ?
C9 C8 C6 N3 -174.0(3) . . . . ?
C9 C8 C6 C7 2.6(5) . . . . ?
C39 C38 C43 C42 -1.5(5) . . . . ?
C39 C38 B2 C38 -37.4(3) . . . 2_755 ?
C39 C38 B2 C44 82.1(4) . . . . ?
C39 C38 B2 C44 -157.7(3) . . . 2_755 ?
C26 C30 S1A C31A 91.2(7) . . . . ?
C26 C30 S2A C32A -110.2(9) . . . . ?
C29 C28 C27 O1 -178.2(3) . . . . ?
C29 C28 C27 C26 0.9(5) . . . . ?
C29 C28 C33A S3A -39.8(11) . . . . ?
C29 C28 C33A S4A 78.5(11) . . . . ?
C29 C28 C33 S4 68.5(11) . . . . ?
C29 C28 C33 S3 -50.9(9) . . . . ?
C29 C24 C25 C26 1.4(7) . . . . ?
C29 C24 C22 C21 -137.7(4) . . . . ?
C29 C24 C22 C20 102.8(5) . . . . ?
C29 C24 C22 C23 -14.5(7) . . . . ?
C4 C3 C2 C1 -1.3(6) . . . . ?
C42 C41 C40 C39 -1.0(6) . . . . ?
C30 S2 C32 C31 50.2(5) . . . . ?
C30 S1 C31 C32 30.3(6) . . . . ?
C30 C26 C25 C24 177.8(4) . . . . ?
C30 S1A C31A C32A 50.5(12) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C40 C41 C42 C43 2.1(6) . . . . ?
C25 C26 C30 S2 49.0(5) . . . . ?
C25 C26 C30 S1 -68.9(5) . . . . ?
C25 C26 C30 S1A -89.4(6) . . . . ?
C25 C26 C30 S2A 55.0(9) . . . . ?
C25 C24 C22 C21 44.0(6) . . . . ?
C25 C24 C22 C20 -75.4(5) . . . . ?
C25 C24 C22 C23 167.2(5) . . . . ?
C44 C49 C48 C47 -0.6(6) . . . . ?
C44 C45 C46 C47 0.7(7) . . . . ?
C36 O2 B1 O2 -53.5(3) . . . 2_655 ?
C36 O2 B1 O3 60.1(5) . . . . ?
C36 O2 B1 O3 -177.5(3) . . . 2_655 ?
C43 C38 C39 C40 2.7(5) . . . . ?
C43 C38 B2 C38 147.7(4) . . . 2_755 ?
C43 C38 B2 C44 27.3(4) . . . 2_755 ?
C43 C38 B2 C44 -92.9(4) . . . . ?
C49 C44 C45 C46 -1.6(6) . . . . ?
C49 C44 B2 C38 -24.7(5) . . . . ?
C49 C44 B2 C38 95.9(4) . . . 2_755 ?
C49 C44 B2 C44 -144.0(4) . . . 2_755 ?
C22 C24 C25 C26 179.8(4) . . . . ?
C45 C44 C49 C48 1.6(6) . . . . ?
C45 C44 B2 C38 160.4(3) . . . . ?
C45 C44 B2 C38 -79.0(4) . . . 2_755 ?
C45 C44 B2 C44 41.2(3) . . . 2_755 ?
C45 C46 C47 C48 0.3(7) . . . . ?
B2 C38 C39 C40 -172.7(3) . . . . ?
B2 C38 C43 C42 173.8(3) . . . . ?
B2 C44 C49 C48 -173.5(3) . . . . ?
B2 C44 C45 C46 173.7(4) . . . . ?
C46 C47 C48 C49 -0.4(7) . . . . ?
C37 O3 B1 O2 55.8(5) . . . . ?
C37 O3 B1 O2 179.4(4) . . . 2_655 ?
C37 O3 B1 O3 -57.1(4) . . . 2_655 ?
C32 S2 C30 S1 -27.1(3) . . . . ?
C32 S2 C30 C26 -150.2(4) . . . . ?
S1A C30 S2A C32A 32.4(12) . . . . ?
S1A C31A C32A S2A -35.4(16) . . . . ?
S3 C34 C35 S4 -1.5(16) . . . . ?
S3A C34A C35A S4A 45.9(11) . . . . ?
C33A C28 C27 O1 10.0(8) . . . . ?
C33A C28 C27 C26 -170.9(7) . . . . ?
C33A C28 C29 C24 172.0(8) . . . . ?
C33A S3A C34A C35A -57.7(11) . . . . ?
C34 S3 C33 S4 38.0(8) . . . . ?
C34 S3 C33 C28 160.8(9) . . . . ?
C35 S4 C33 C28 -162.6(10) . . . . ?
C35 S4 C33 S3 -38.4(7) . . . . ?
C33 S4 C35 C34 25.1(11) . . . . ?
C33 C28 C27 O1 -9.3(7) . . . . ?
C33 C28 C27 C26 169.8(6) . . . . ?
C33 C28 C29 C24 -168.4(7) . . . . ?
C33 S3 C34 C35 -23.4(14) . . . . ?
C34A S3A C33A C28 164.8(10) . . . . ?
C34A S3A C33A S4A 45.0(8) . . . . ?
C35A S4A C33A C28 -145.3(11) . . . . ?
C35A S4A C33A S3A -20.9(10) . . . . ?
S2A C30 S1A C31A -50.9(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
