# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_mp
_database_code_depnum_ccdc_archive 'CCDC 2344954'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H69 Cl4 Dy3 O3 Te'
_chemical_formula_sum            'C42 H69 Cl4 Dy3 O3 Te'
_chemical_formula_weight         1378.87
_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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6415(8)
_cell_length_b                   20.0788(14)
_cell_length_c                   18.6221(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.076(3)
_cell_angle_gamma                90
_cell_volume                     4725.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.580
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    5.560
_exptl_absorpt_correction_T_max  0.0435
_exptl_absorpt_correction_T_min  0.0181
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1140 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.4161.
The λ/2 correction factor is Not present.
;
_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    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37722
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7950
_reflns_number_total             8323
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.956
_refine_diff_density_min         -3.181
_refine_diff_density_rms         0.301
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8323
_refine_ls_number_restraints     859
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0906
_refine_ls_restrained_S_all      1.213
_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)+317.9142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.1963
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98337
 0.01663
2. Restrained distances
 C2-C8 = C2-C16 = C8-C13 = C13-C15 = C15-C16
 1.42 with sigma of 0.02
 C2-C1B = C16-C17
 1.5 with sigma of 0.02
 C8-C1A = C13-C19 = C15-C18
 1.51 with sigma of 0.02
 C1C-C1D = C1C-C1G = C1D-C1E = C1E-C1F = C1F-C1G
 1.42 with sigma of 0.02
 C1C-C1L = C1G-C1H
 1.5 with sigma of 0.02
 C1D-C1K = C1E-C1J = C1F-C1I
 1.51 with sigma of 0.02
 O2-C14 = O2-C1O
 1.44 with sigma of 0.02
 C1M-C1N
 1.54 with sigma of 0.02
 C14-C1M = C1N-C1O
 1.53 with sigma of 0.02
 C8-C15 = C13-C16
 2.3 with sigma of 0.04
 C1D-C1F = C1E-C1G
 2.3 with sigma of 0.04
 C1C-C1E = C1C-C1F
 2.29 with sigma of 0.04
 C2-C1A = C2-C17 = C8-C19
 2.6 with sigma of 0.04
 C13-C18 = C15-C17
 2.61 with sigma of 0.04
 C1C-C1K = C1C-C1H = C1D-C1J
 2.6 with sigma of 0.04
 C1E-C1I = C1F-C1H
 2.61 with sigma of 0.04
 C2-C13 = C2-C15
 2.29 with sigma of 0.04
 O2-C1M = O2-C1N = C14-C1N = C1M-C1O
 2.38 with sigma of 0.04
 C2-C8 \\sim C8-C13 \\sim C13-C15 \\sim C15-C16 \\sim C16-C2
 with sigma of 0.02
 C2-C13 \\sim C8-C15 \\sim C13-C16 \\sim C16-C8 \\sim C2-C15
 with sigma of 0.04
 C2-C1B \\sim C8-C1A \\sim C13-C19 \\sim C15-C18 \\sim C16-C17
 with sigma of 0.02
 C1B-C8 \\sim C1B-C16 \\sim C1A-C2 \\sim C1A-C13 \\sim C19-C8 \\sim C19-C15
\\sim C18-C13 \\sim C18-C16 ~
 C17-C15 \\sim C17-C2
 with sigma of 0.04
 C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1G \\sim C1G-C1C
 with sigma of 0.02
 C1C-C1E \\sim C1D-C1F \\sim C1E-C1G \\sim C1G-C1D \\sim C1C-C1F
 with sigma of 0.04
 C1C-C1L \\sim C1D-C1K \\sim C1E-C1J \\sim C1F-C1I \\sim C1G-C1H
 with sigma of 0.02
 C1L-C1D \\sim C1L-C1G \\sim C1K-C1C \\sim C1K-C1E \\sim C1J-C1D \\sim C1J-C1F
\\sim C1I-C1E \\sim C1I-C1G
 \\sim C1H-C1F \\sim C1H-C1C
 with sigma of 0.04
 C1M-C1O \\sim C14-C1N
 with sigma of 0.04
 O2-C1M \\sim O2-C1N
 with sigma of 0.04
 C14-C1M \\sim C1M-C1N \\sim C1N-C1O
 with sigma of 0.02
 O2-C14 \\sim O2-C1O
 with sigma of 0.02
3. Restrained planarity
 C2, C8, C13, C15, C16, C17, C18, C19, C1A, C1B
 with sigma of 0.1
 C1C, C1D, C1E, C1F, C1G, C1H, C1I, C1J, C1K, C1L
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2 \\sim C8 \\sim C13 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim
C1A \\sim C1B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G \\sim C1H \\sim C1I \\sim C1J \\sim
C1K \\sim C1L: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O2 \\sim C14 \\sim C1M \\sim C1N \\sim C1O: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(Dy01) \\sim Ueq, Uanis(O009) \\sim Ueq, Uanis(Cl08) \\sim Ueq,
Uanis(Cl06) \\sim Ueq, Uanis(Cl05) \\sim Ueq, Uanis(Te04) \\sim Ueq,
Uanis(Dy02) \\sim Ueq, Uanis(Dy03) \\sim Ueq, Uanis(C00C) \\sim Ueq,
Uanis(C00L) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(Cl07) \\sim Ueq,
Uanis(O00B) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C18) \\sim Ueq, Uanis(Dy01) \\sim Ueq, Uanis(O009) \\sim Ueq, Uanis(C1F)
\\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1D) \\sim Ueq,
Uanis(C1C) \\sim Ueq, Uanis(Cl08) \\sim Ueq, Uanis(Cl06) \\sim Ueq, Uanis(Cl05)
\\sim Ueq, Uanis(Te04) \\sim Ueq, Uanis(Dy02) \\sim Ueq, Uanis(Dy03) \\sim Ueq,
Uanis(C00C) \\sim Ueq, Uanis(C00L) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J)
\\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(C1L) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C12) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(Cl07) \\sim Ueq, Uanis(O00B) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C01D) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C1O)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C2, C8, C13, C15, C16, C17, C18, C19, C1A, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1C, C1D, C1E, C1F, C1G, C1H, C1I, C1J, C1K, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C14, C1M, C1N, C1O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 C30(H30A,H30B,H30C)
6.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00L(H00C,H00D), C00V(H00E,H00F), C00Y(H00G,H00H), C01D(H01A,
 H01B), C11(H11A,H11B), C31(H31A,H31B), C4(H4A,H4B), C14(H14A,H14B), C1M(H1MA,
 H1MB), C1N(H1NA,H1NB), C1O(H1OA,H1OB)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C27(H27A,H27B,
 H27C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C1A(H1AA,
 H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1H(H1HA,H1HB,H1HC), C1I(H1IA,H1IB,H1IC),
 C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC), C1L(H1LA,H1LB,H1LC)
;
_atom_sites_solution_hydrogens   mixed
_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
Dy01 Dy 0.51124(7) 0.80386(4) 0.73352(5) 0.0234(2) Uani 1 1 d . U . . .
Dy02 Dy 0.51352(6) 0.60807(4) 0.74001(5) 0.0237(2) Uani 1 1 d . U . . .
Dy03 Dy 0.74499(6) 0.70355(5) 0.64823(5) 0.0252(2) Uani 1 1 d . U . . .
Te04 Te 0.51049(9) 0.70191(6) 0.61225(6) 0.0272(3) Uani 1 1 d . U . . .
Cl05 Cl 0.6588(3) 0.7068(2) 0.7868(2) 0.0258(9) Uani 1 1 d . U . . .
Cl06 Cl 0.3993(3) 0.7064(2) 0.8056(3) 0.0308(10) Uani 1 1 d . U . . .
Cl07 Cl 0.7086(3) 0.5726(2) 0.6871(2) 0.0256(9) Uani 1 1 d . U . . .
Cl08 Cl 0.7066(4) 0.8362(2) 0.6777(3) 0.0335(10) Uani 1 1 d . U . . .
O009 O 0.5815(11) 0.8445(7) 0.8475(7) 0.034(3) Uani 1 1 d . U . . .
O00B O 0.8921(10) 0.7086(8) 0.7369(8) 0.037(3) Uani 1 1 d . U . . .
C00C C 0.5640(19) 0.8132(12) 0.9174(12) 0.046(6) Uani 1 1 d . U . . .
H00A H 0.541379 0.766326 0.911188 0.055 Uiso 1 1 calc R U . . .
H00B H 0.508575 0.837432 0.943784 0.055 Uiso 1 1 calc R U . . .
C00L C 0.673(2) 0.8889(14) 0.8562(14) 0.059(7) Uani 1 1 d . U . . .
H00C H 0.651740 0.935676 0.847011 0.071 Uiso 1 1 calc R U . . .
H00D H 0.729078 0.876564 0.822531 0.071 Uiso 1 1 calc R U . . .
C00V C 0.9339(17) 0.6523(12) 0.7731(13) 0.045(5) Uani 1 1 d . U . . .
H00E H 0.997438 0.635648 0.748582 0.054 Uiso 1 1 calc R U . . .
H00F H 0.880703 0.616143 0.774346 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.666(3) 0.8166(18) 0.9568(19) 0.085(10) Uani 1 1 d . U . . .
H00G H 0.711946 0.778691 0.944407 0.102 Uiso 1 1 calc R U . . .
H00H H 0.655406 0.817256 1.009338 0.102 Uiso 1 1 calc R U . . .
C01D C 0.710(3) 0.881(2) 0.931(2) 0.102(12) Uani 1 1 d . U . . .
H01A H 0.684980 0.917963 0.961170 0.122 Uiso 1 1 calc R U . . .
H01B H 0.788251 0.879540 0.933717 0.122 Uiso 1 1 calc R U . . .
C11 C 0.922(2) 0.7669(14) 0.7800(15) 0.061(7) Uani 1 1 d . U . . .
H11A H 0.986915 0.787324 0.760816 0.073 Uiso 1 1 calc R U . . .
H11B H 0.864673 0.800445 0.777956 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4600(18) 0.4912(12) 0.6883(13) 0.046(6) Uani 1 1 d . U . . .
C6 C 0.3437(19) 0.5364(13) 0.7642(14) 0.052(6) Uani 1 1 d . U . . .
C3 C 0.4314(19) 0.4886(11) 0.7582(13) 0.046(5) Uani 1 1 d . U . . .
C10 C 0.541(2) 0.4420(14) 0.6556(17) 0.067(8) Uani 1 1 d . U . . .
H10A H 0.580142 0.464640 0.617845 0.101 Uiso 1 1 calc R U . . .
H10B H 0.503064 0.403695 0.635033 0.101 Uiso 1 1 calc R U . . .
H10C H 0.590251 0.426770 0.693279 0.101 Uiso 1 1 calc R U . . .
C7 C 0.330(2) 0.5606(14) 0.6951(16) 0.057(7) Uani 1 1 d . U . . .
C12 C 0.400(2) 0.5337(13) 0.6524(14) 0.056(6) Uani 1 1 d . U . . .
C9 C 0.467(3) 0.4414(17) 0.8166(18) 0.083(10) Uani 1 1 d . U . . .
H9A H 0.539008 0.426298 0.807383 0.124 Uiso 1 1 calc R U . . .
H9B H 0.419160 0.402935 0.817424 0.124 Uiso 1 1 calc R U . . .
H9C H 0.465322 0.464255 0.863092 0.124 Uiso 1 1 calc R U . . .
C23 C 0.279(3) 0.5435(17) 0.8285(19) 0.087(10) Uani 1 1 d . U . . .
H23A H 0.324321 0.558677 0.868747 0.131 Uiso 1 1 calc R U . . .
H23B H 0.247958 0.500372 0.840444 0.131 Uiso 1 1 calc R U . . .
H23C H 0.223135 0.576113 0.819340 0.131 Uiso 1 1 calc R U . . .
C27 C 0.239(3) 0.6100(17) 0.681(2) 0.089(10) Uani 1 1 d . U . . .
H27A H 0.230885 0.638852 0.722669 0.134 Uiso 1 1 calc R U . . .
H27B H 0.173451 0.585459 0.671426 0.134 Uiso 1 1 calc R U . . .
H27C H 0.255643 0.637379 0.638721 0.134 Uiso 1 1 calc R U . . .
C30 C 0.399(3) 0.546(2) 0.5691(19) 0.100(12) Uani 1 1 d . U . . .
H30A H 0.445651 0.582988 0.557715 0.150 Uiso 1 1 d R U . . .
H30B H 0.326431 0.556348 0.552584 0.150 Uiso 1 1 d R U . . .
H30C H 0.422951 0.505408 0.545105 0.150 Uiso 1 1 d R U . . .
C31 C 0.963(3) 0.6757(19) 0.850(2) 0.095(11) Uani 1 1 d . U . . .
H31A H 0.919781 0.651855 0.885649 0.113 Uiso 1 1 calc R U . . .
H31B H 1.038561 0.667484 0.860932 0.113 Uiso 1 1 calc R U . . .
C4 C 0.940(3) 0.746(2) 0.851(2) 0.099(12) Uani 1 1 d . U . . .
H4A H 0.876574 0.755061 0.879953 0.118 Uiso 1 1 calc R U . . .
H4B H 1.000397 0.771059 0.872481 0.118 Uiso 1 1 calc R U . . .
C2 C 0.7877(12) 0.6602(7) 0.5198(9) 0.054(4) Uani 1 1 d D U . . .
C8 C 0.8846(12) 0.6582(7) 0.5601(8) 0.055(4) Uani 1 1 d D U . . .
C13 C 0.9188(12) 0.7243(8) 0.5706(9) 0.062(5) Uani 1 1 d D U . . .
C15 C 0.8436(15) 0.7679(7) 0.5399(12) 0.066(5) Uani 1 1 d D U . . .
C16 C 0.7631(13) 0.7286(7) 0.5082(10) 0.051(4) Uani 1 1 d D U . . .
C17 C 0.673(2) 0.7561(15) 0.4624(16) 0.106(10) Uani 1 1 d D U . . .
H17A H 0.629450 0.719360 0.444316 0.159 Uiso 1 1 calc R U . . .
H17B H 0.702465 0.780734 0.421788 0.159 Uiso 1 1 calc R U . . .
H17C H 0.630429 0.786098 0.491306 0.159 Uiso 1 1 calc R U . . .
C18 C 0.853(2) 0.8431(9) 0.5344(17) 0.093(9) Uani 1 1 d D U . . .
H18A H 0.790322 0.863804 0.555420 0.139 Uiso 1 1 calc R U . . .
H18B H 0.857341 0.855990 0.483851 0.139 Uiso 1 1 calc R U . . .
H18C H 0.916488 0.857946 0.560560 0.139 Uiso 1 1 calc R U . . .
C19 C 1.0204(17) 0.7477(15) 0.6067(16) 0.093(9) Uani 1 1 d D U . . .
H19A H 1.004454 0.782826 0.641475 0.139 Uiso 1 1 calc R U . . .
H19B H 1.068103 0.765303 0.570439 0.139 Uiso 1 1 calc R U . . .
H19C H 1.054422 0.710233 0.631692 0.139 Uiso 1 1 calc R U . . .
C1A C 0.944(2) 0.5963(12) 0.5840(16) 0.091(9) Uani 1 1 d D U . . .
H1AA H 1.010972 0.609190 0.607436 0.136 Uiso 1 1 calc R U . . .
H1AB H 0.958366 0.568399 0.542144 0.136 Uiso 1 1 calc R U . . .
H1AC H 0.901057 0.571211 0.617984 0.136 Uiso 1 1 calc R U . . .
C1B C 0.724(2) 0.6014(12) 0.4932(17) 0.103(10) Uani 1 1 d D U . . .
H1BA H 0.710889 0.571078 0.533317 0.154 Uiso 1 1 calc R U . . .
H1BB H 0.763603 0.577817 0.456192 0.154 Uiso 1 1 calc R U . . .
H1BC H 0.656485 0.616909 0.472793 0.154 Uiso 1 1 calc R U . . .
C1C C 0.3235(12) 0.8646(8) 0.7390(8) 0.049(4) Uani 1 1 d D U . . .
C1D C 0.3389(11) 0.8481(7) 0.6661(8) 0.048(4) Uani 1 1 d D U . . .
C1E C 0.4240(12) 0.8871(8) 0.6410(8) 0.055(4) Uani 1 1 d D U . . .
C1F C 0.4624(15) 0.9267(10) 0.6985(9) 0.059(5) Uani 1 1 d D U . . .
C1G C 0.3998(14) 0.9128(9) 0.7590(8) 0.051(4) Uani 1 1 d D U . . .
C1H C 0.406(2) 0.9462(15) 0.8309(11) 0.095(9) Uani 1 1 d D U . . .
H1HA H 0.409338 0.912421 0.868768 0.142 Uiso 1 1 calc R U . . .
H1HB H 0.343361 0.974155 0.837117 0.142 Uiso 1 1 calc R U . . .
H1HC H 0.469758 0.974062 0.833674 0.142 Uiso 1 1 calc R U . . .
C1I C 0.546(2) 0.9805(14) 0.6978(18) 0.110(11) Uani 1 1 d D U . . .
H1IA H 0.530524 1.013536 0.735004 0.165 Uiso 1 1 calc R U . . .
H1IB H 0.545096 1.002264 0.650693 0.165 Uiso 1 1 calc R U . . .
H1IC H 0.615370 0.960736 0.707314 0.165 Uiso 1 1 calc R U . . .
C1J C 0.464(2) 0.8880(15) 0.5657(10) 0.088(8) Uani 1 1 d D U . . .
H1JA H 0.537227 0.872754 0.565523 0.132 Uiso 1 1 calc R U . . .
H1JB H 0.459422 0.933393 0.546595 0.132 Uiso 1 1 calc R U . . .
H1JC H 0.419950 0.858285 0.535639 0.132 Uiso 1 1 calc R U . . .
C1K C 0.268(2) 0.8024(12) 0.6230(14) 0.083(8) Uani 1 1 d D U . . .
H1KA H 0.309414 0.780779 0.585500 0.125 Uiso 1 1 calc R U . . .
H1KB H 0.210580 0.828203 0.600692 0.125 Uiso 1 1 calc R U . . .
H1KC H 0.238675 0.768444 0.654621 0.125 Uiso 1 1 calc R U . . .
C1L C 0.2393(19) 0.8372(14) 0.7864(14) 0.082(8) Uani 1 1 d D U . . .
H1LA H 0.226991 0.790224 0.774652 0.123 Uiso 1 1 calc R U . . .
H1LB H 0.173638 0.862371 0.778708 0.123 Uiso 1 1 calc R U . . .
H1LC H 0.262262 0.841101 0.836769 0.123 Uiso 1 1 calc R U . . .
O2 O 0.5898(10) 0.5696(6) 0.8547(7) 0.035(3) Uani 1 1 d D U . . .
C14 C 0.5606(17) 0.5998(12) 0.9212(9) 0.054(5) Uani 1 1 d D U . . .
H14A H 0.490382 0.583479 0.935872 0.065 Uiso 1 1 calc R U . . .
H14B H 0.556854 0.648825 0.915723 0.065 Uiso 1 1 calc R U . . .
C1M C 0.643(2) 0.5817(15) 0.9772(10) 0.077(6) Uani 1 1 d D U . . .
H1MA H 0.609953 0.566550 1.021989 0.093 Uiso 1 1 calc R U . . .
H1MB H 0.689662 0.620220 0.988316 0.093 Uiso 1 1 calc R U . . .
C1N C 0.706(2) 0.5259(13) 0.9438(10) 0.067(6) Uani 1 1 d D U . . .
H1NA H 0.680069 0.482018 0.960246 0.080 Uiso 1 1 calc R U . . .
H1NB H 0.781985 0.529927 0.956467 0.080 Uiso 1 1 calc R U . . .
C1O C 0.6877(15) 0.5339(12) 0.8638(10) 0.050(5) Uani 1 1 d D U . . .
H1OA H 0.746551 0.559188 0.842414 0.059 Uiso 1 1 calc R U . . .
H1OB H 0.682989 0.489809 0.840161 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy01 Dy02 3.9332(12) . ?
Dy01 Dy03 3.9354(12) . ?
Dy01 Te04 3.0479(15) . ?
Dy01 Cl05 2.863(5) . ?
Dy01 Cl06 2.775(5) . ?
Dy01 Cl08 2.774(5) . ?
Dy01 O009 2.426(13) . ?
Dy01 C1C 2.672(16) . ?
Dy01 C1D 2.648(14) . ?
Dy01 C1E 2.629(16) . ?
Dy01 C1F 2.62(2) . ?
Dy01 C1G 2.65(2) . ?
Dy02 Dy03 3.9174(12) . ?
Dy02 Te04 3.0346(15) . ?
Dy02 Cl05 2.828(4) . ?
Dy02 Cl06 2.746(5) . ?
Dy02 Cl07 2.766(4) . ?
Dy02 C5 2.62(2) . ?
Dy02 C6 2.63(2) . ?
Dy02 C3 2.64(2) . ?
Dy02 C7 2.63(3) . ?
Dy02 C12 2.62(2) . ?
Dy02 O2 2.452(12) . ?
Dy03 Te04 3.0271(14) . ?
Dy03 Cl05 2.821(4) . ?
Dy03 Cl07 2.769(5) . ?
Dy03 Cl08 2.764(5) . ?
Dy03 O00B 2.466(14) . ?
Dy03 C2 2.612(16) . ?
Dy03 C8 2.597(15) . ?
Dy03 C13 2.685(17) . ?
Dy03 C15 2.72(2) . ?
Dy03 C16 2.670(19) . ?
O009 C00C 1.47(3) . ?
O009 C00L 1.46(3) . ?
O00B C00V 1.41(3) . ?
O00B C11 1.46(3) . ?
C00C H00A 0.9900 . ?
C00C H00B 0.9900 . ?
C00C C00Y 1.47(4) . ?
C00L H00C 0.9900 . ?
C00L H00D 0.9900 . ?
C00L C01D 1.47(4) . ?
C00V H00E 0.9900 . ?
C00V H00F 0.9900 . ?
C00V C31 1.54(4) . ?
C00Y H00G 0.9900 . ?
C00Y H00H 0.9900 . ?
C00Y C01D 1.48(5) . ?
C01D H01A 0.9900 . ?
C01D H01B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C4 1.40(4) . ?
C5 C3 1.36(3) . ?
C5 C10 1.55(4) . ?
C5 C12 1.32(4) . ?
C6 C3 1.47(4) . ?
C6 C7 1.38(4) . ?
C6 C23 1.47(4) . ?
C3 C9 1.51(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 C12 1.31(4) . ?
C7 C27 1.54(4) . ?
C12 C30 1.57(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9801 . ?
C30 H30B 0.9796 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C4 1.45(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 C8 1.426(11) . ?
C2 C16 1.423(11) . ?
C2 C1B 1.507(12) . ?
C8 C13 1.409(11) . ?
C8 C1A 1.514(12) . ?
C13 C15 1.406(11) . ?
C13 C19 1.514(12) . ?
C15 C16 1.409(11) . ?
C15 C18 1.517(12) . ?
C16 C17 1.510(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C C1D 1.414(11) . ?
C1C C1G 1.411(11) . ?
C1C C1L 1.500(12) . ?
C1D C1E 1.418(11) . ?
C1D C1K 1.503(12) . ?
C1E C1F 1.413(11) . ?
C1E C1J 1.497(12) . ?
C1F C1G 1.417(11) . ?
C1F C1I 1.508(12) . ?
C1G C1H 1.499(12) . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
C1J H1JA 0.9800 . ?
C1J H1JB 0.9800 . ?
C1J H1JC 0.9800 . ?
C1K H1KA 0.9800 . ?
C1K H1KB 0.9800 . ?
C1K H1KC 0.9800 . ?
C1L H1LA 0.9800 . ?
C1L H1LB 0.9800 . ?
C1L H1LC 0.9800 . ?
O2 C14 1.434(14) . ?
O2 C1O 1.437(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C1M 1.507(13) . ?
C1M H1MA 0.9900 . ?
C1M H1MB 0.9900 . ?
C1M C1N 1.510(13) . ?
C1N H1NA 0.9900 . ?
C1N H1NB 0.9900 . ?
C1N C1O 1.512(13) . ?
C1O H1OA 0.9900 . ?
C1O H1OB 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
Dy02 Dy01 Dy03 59.72(2) . . ?
Te04 Dy01 Dy02 49.56(3) . . ?
Te04 Dy01 Dy03 49.39(3) . . ?
Cl05 Dy01 Dy02 45.92(9) . . ?
Cl05 Dy01 Dy03 45.75(9) . . ?
Cl05 Dy01 Te04 78.03(9) . . ?
Cl06 Dy01 Dy02 44.28(10) . . ?
Cl06 Dy01 Dy03 103.17(10) . . ?
Cl06 Dy01 Te04 83.71(10) . . ?
Cl06 Dy01 Cl05 71.75(13) . . ?
Cl08 Dy01 Dy02 103.85(10) . . ?
Cl08 Dy01 Dy03 44.62(10) . . ?
Cl08 Dy01 Te04 82.54(11) . . ?
Cl08 Dy01 Cl05 73.17(13) . . ?
Cl08 Dy01 Cl06 144.25(14) . . ?
O009 Dy01 Dy02 107.9(3) . . ?
O009 Dy01 Dy03 105.0(3) . . ?
O009 Dy01 Te04 150.4(4) . . ?
O009 Dy01 Cl05 72.5(4) . . ?
O009 Dy01 Cl06 89.7(3) . . ?
O009 Dy01 Cl08 86.3(3) . . ?
O009 Dy01 C1C 97.1(5) . . ?
O009 Dy01 C1D 125.9(5) . . ?
O009 Dy01 C1E 120.1(5) . . ?
O009 Dy01 C1F 89.0(5) . . ?
O009 Dy01 C1G 75.7(5) . . ?
C1C Dy01 Dy02 117.5(3) . . ?
C1C Dy01 Dy03 157.4(3) . . ?
C1C Dy01 Te04 110.1(3) . . ?
C1C Dy01 Cl05 150.6(3) . . ?
C1C Dy01 Cl06 80.9(3) . . ?
C1C Dy01 Cl08 134.8(3) . . ?
C1D Dy01 Dy02 110.8(3) . . ?
C1D Dy01 Dy03 126.7(3) . . ?
C1D Dy01 Te04 83.3(3) . . ?
C1D Dy01 Cl05 156.6(3) . . ?
C1D Dy01 Cl06 92.5(3) . . ?
C1D Dy01 Cl08 118.3(3) . . ?
C1D Dy01 C1C 30.8(3) . . ?
C1D Dy01 C1G 51.1(4) . . ?
C1E Dy01 Dy02 131.2(3) . . ?
C1E Dy01 Dy03 111.7(3) . . ?
C1E Dy01 Te04 86.9(3) . . ?
C1E Dy01 Cl05 157.4(3) . . ?
C1E Dy01 Cl06 123.7(3) . . ?
C1E Dy01 Cl08 88.3(3) . . ?
C1E Dy01 C1C 51.2(4) . . ?
C1E Dy01 C1D 31.2(3) . . ?
C1E Dy01 C1G 51.3(4) . . ?
C1F Dy01 Dy02 161.7(4) . . ?
C1F Dy01 Dy03 123.8(4) . . ?
C1F Dy01 Te04 116.7(3) . . ?
C1F Dy01 Cl05 151.1(4) . . ?
C1F Dy01 Cl06 131.6(4) . . ?
C1F Dy01 Cl08 83.9(4) . . ?
C1F Dy01 C1C 51.3(4) . . ?
C1F Dy01 C1D 51.6(4) . . ?
C1F Dy01 C1E 31.2(3) . . ?
C1F Dy01 C1G 31.2(3) . . ?
C1G Dy01 Dy02 145.4(3) . . ?
C1G Dy01 Dy03 154.2(3) . . ?
C1G Dy01 Te04 133.8(4) . . ?
C1G Dy01 Cl05 147.7(4) . . ?
C1G Dy01 Cl06 102.6(3) . . ?
C1G Dy01 Cl08 110.7(3) . . ?
C1G Dy01 C1C 30.8(3) . . ?
Dy03 Dy02 Dy01 60.17(2) . . ?
Te04 Dy02 Dy01 49.86(3) . . ?
Te04 Dy02 Dy03 49.66(3) . . ?
Cl05 Dy02 Dy01 46.65(9) . . ?
Cl05 Dy02 Dy03 46.03(9) . . ?
Cl05 Dy02 Te04 78.77(9) . . ?
Cl06 Dy02 Dy01 44.87(10) . . ?
Cl06 Dy02 Dy03 104.20(10) . . ?
Cl06 Dy02 Te04 84.45(10) . . ?
Cl06 Dy02 Cl05 72.70(13) . . ?
Cl06 Dy02 Cl07 145.41(14) . . ?
Cl07 Dy02 Dy01 104.64(10) . . ?
Cl07 Dy02 Dy03 44.97(9) . . ?
Cl07 Dy02 Te04 83.06(10) . . ?
Cl07 Dy02 Cl05 73.27(13) . . ?
C5 Dy02 Dy01 151.9(6) . . ?
C5 Dy02 Dy03 117.9(5) . . ?
C5 Dy02 Te04 105.6(6) . . ?
C5 Dy02 Cl05 154.5(5) . . ?
C5 Dy02 Cl06 132.3(5) . . ?
C5 Dy02 Cl07 82.2(5) . . ?
C5 Dy02 C6 50.7(8) . . ?
C5 Dy02 C3 29.9(7) . . ?
C5 Dy02 C7 48.6(8) . . ?
C5 Dy02 C12 29.1(8) . . ?
C6 Dy02 Dy01 123.1(6) . . ?
C6 Dy02 Dy03 164.0(6) . . ?
C6 Dy02 Te04 118.4(6) . . ?
C6 Dy02 Cl05 149.1(6) . . ?
C6 Dy02 Cl06 83.1(6) . . ?
C6 Dy02 Cl07 131.0(6) . . ?
C6 Dy02 C3 32.5(8) . . ?
C6 Dy02 C7 30.5(8) . . ?
C3 Dy02 Dy01 155.5(6) . . ?
C3 Dy02 Dy03 143.1(6) . . ?
C3 Dy02 Te04 131.8(5) . . ?
C3 Dy02 Cl05 148.5(5) . . ?
C3 Dy02 Cl06 112.7(6) . . ?
C3 Dy02 Cl07 99.6(6) . . ?
C7 Dy02 Dy01 110.3(6) . . ?
C7 Dy02 Dy03 134.5(6) . . ?
C7 Dy02 Te04 88.7(6) . . ?
C7 Dy02 Cl05 156.3(6) . . ?
C7 Dy02 Cl06 86.2(6) . . ?
C7 Dy02 Cl07 125.5(6) . . ?
C7 Dy02 C3 50.5(8) . . ?
C12 Dy02 Dy01 123.1(6) . . ?
C12 Dy02 Dy03 114.4(6) . . ?
C12 Dy02 Te04 82.4(6) . . ?
C12 Dy02 Cl05 159.5(6) . . ?
C12 Dy02 Cl06 113.5(7) . . ?
C12 Dy02 Cl07 96.6(6) . . ?
C12 Dy02 C6 49.8(8) . . ?
C12 Dy02 C3 49.4(8) . . ?
C12 Dy02 C7 29.0(8) . . ?
O2 Dy02 Dy01 110.1(3) . . ?
O2 Dy02 Dy03 104.4(3) . . ?
O2 Dy02 Te04 151.4(3) . . ?
O2 Dy02 Cl05 73.1(3) . . ?
O2 Dy02 Cl06 92.3(3) . . ?
O2 Dy02 Cl07 83.7(3) . . ?
O2 Dy02 C5 97.6(6) . . ?
O2 Dy02 C6 89.3(7) . . ?
O2 Dy02 C3 75.6(6) . . ?
O2 Dy02 C7 119.5(7) . . ?
O2 Dy02 C12 124.4(7) . . ?
Dy02 Dy03 Dy01 60.11(2) . . ?
Te04 Dy03 Dy01 49.86(3) . . ?
Te04 Dy03 Dy02 49.82(3) . . ?
Cl05 Dy03 Dy01 46.62(9) . . ?
Cl05 Dy03 Dy02 46.18(9) . . ?
Cl05 Dy03 Te04 79.01(9) . . ?
Cl07 Dy03 Dy01 104.53(9) . . ?
Cl07 Dy03 Dy02 44.92(9) . . ?
Cl07 Dy03 Te04 83.15(9) . . ?
Cl07 Dy03 Cl05 73.35(13) . . ?
Cl08 Dy03 Dy01 44.81(10) . . ?
Cl08 Dy03 Dy02 104.44(10) . . ?
Cl08 Dy03 Te04 83.08(11) . . ?
Cl08 Dy03 Cl05 73.96(14) . . ?
Cl08 Dy03 Cl07 146.36(14) . . ?
O00B Dy03 Dy01 105.7(3) . . ?
O00B Dy03 Dy02 106.7(3) . . ?
O00B Dy03 Te04 150.7(3) . . ?
O00B Dy03 Cl05 71.7(3) . . ?
O00B Dy03 Cl07 89.5(4) . . ?
O00B Dy03 Cl08 87.7(4) . . ?
O00B Dy03 C2 117.5(5) . . ?
O00B Dy03 C8 85.7(5) . . ?
O00B Dy03 C13 74.9(5) . . ?
O00B Dy03 C15 97.3(5) . . ?
O00B Dy03 C16 124.7(5) . . ?
C2 Dy03 Dy01 135.2(3) . . ?
C2 Dy03 Dy02 113.9(3) . . ?
C2 Dy03 Te04 90.7(3) . . ?
C2 Dy03 Cl05 159.3(3) . . ?
C2 Dy03 Cl07 87.8(3) . . ?
C2 Dy03 Cl08 122.9(3) . . ?
C2 Dy03 C13 51.2(4) . . ?
C2 Dy03 C15 51.2(4) . . ?
C2 Dy03 C16 31.2(3) . . ?
C8 Dy03 Dy01 163.5(3) . . ?
C8 Dy03 Dy02 128.7(3) . . ?
C8 Dy03 Te04 122.0(4) . . ?
C8 Dy03 Cl05 149.8(3) . . ?
C8 Dy03 Cl07 87.1(3) . . ?
C8 Dy03 Cl08 126.0(4) . . ?
C8 Dy03 C2 31.8(3) . . ?
C8 Dy03 C13 30.9(3) . . ?
C8 Dy03 C15 51.0(4) . . ?
C8 Dy03 C16 51.5(4) . . ?
C13 Dy03 Dy01 140.0(3) . . ?
C13 Dy03 Dy02 159.4(3) . . ?
C13 Dy03 Te04 133.7(3) . . ?
C13 Dy03 Cl05 145.4(4) . . ?
C13 Dy03 Cl07 115.5(4) . . ?
C13 Dy03 Cl08 96.1(4) . . ?
C13 Dy03 C15 30.1(3) . . ?
C15 Dy03 Dy01 114.5(4) . . ?
C15 Dy03 Dy02 155.9(4) . . ?
C15 Dy03 Te04 107.6(4) . . ?
C15 Dy03 Cl05 149.2(4) . . ?
C15 Dy03 Cl07 136.6(4) . . ?
C15 Dy03 Cl08 77.0(4) . . ?
C16 Dy03 Dy01 112.1(3) . . ?
C16 Dy03 Dy02 126.6(3) . . ?
C16 Dy03 Te04 83.5(4) . . ?
C16 Dy03 Cl05 158.6(4) . . ?
C16 Dy03 Cl07 116.9(3) . . ?
C16 Dy03 Cl08 91.8(4) . . ?
C16 Dy03 C13 50.1(4) . . ?
C16 Dy03 C15 30.3(3) . . ?
Dy02 Te04 Dy01 80.58(4) . . ?
Dy03 Te04 Dy01 80.75(4) . . ?
Dy03 Te04 Dy02 80.52(4) . . ?
Dy02 Cl05 Dy01 87.43(12) . . ?
Dy03 Cl05 Dy01 87.63(12) . . ?
Dy03 Cl05 Dy02 87.80(12) . . ?
Dy02 Cl06 Dy01 90.85(13) . . ?
Dy02 Cl07 Dy03 90.11(13) . . ?
Dy03 Cl08 Dy01 90.57(14) . . ?
C00C O009 Dy01 125.0(12) . . ?
C00L O009 Dy01 125.2(13) . . ?
C00L O009 C00C 107.1(17) . . ?
C00V O00B Dy03 123.8(12) . . ?
C00V O00B C11 106.7(17) . . ?
C11 O00B Dy03 125.7(14) . . ?
O009 C00C H00A 110.5 . . ?
O009 C00C H00B 110.5 . . ?
O009 C00C C00Y 106(2) . . ?
H00A C00C H00B 108.7 . . ?
C00Y C00C H00A 110.5 . . ?
C00Y C00C H00B 110.5 . . ?
O009 C00L H00C 110.6 . . ?
O009 C00L H00D 110.6 . . ?
O009 C00L C01D 106(2) . . ?
H00C C00L H00D 108.7 . . ?
C01D C00L H00C 110.6 . . ?
C01D C00L H00D 110.6 . . ?
O00B C00V H00E 110.5 . . ?
O00B C00V H00F 110.5 . . ?
O00B C00V C31 106(2) . . ?
H00E C00V H00F 108.7 . . ?
C31 C00V H00E 110.5 . . ?
C31 C00V H00F 110.5 . . ?
C00C C00Y H00G 111.3 . . ?
C00C C00Y H00H 111.3 . . ?
C00C C00Y C01D 102(3) . . ?
H00G C00Y H00H 109.2 . . ?
C01D C00Y H00G 111.3 . . ?
C01D C00Y H00H 111.3 . . ?
C00L C01D C00Y 107(3) . . ?
C00L C01D H01A 110.4 . . ?
C00L C01D H01B 110.4 . . ?
C00Y C01D H01A 110.4 . . ?
C00Y C01D H01B 110.4 . . ?
H01A C01D H01B 108.6 . . ?
O00B C11 H11A 110.0 . . ?
O00B C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C4 C11 O00B 108(3) . . ?
C4 C11 H11A 110.0 . . ?
C4 C11 H11B 110.0 . . ?
C3 C5 Dy02 75.7(14) . . ?
C3 C5 C10 123(2) . . ?
C10 C5 Dy02 123.1(16) . . ?
C12 C5 Dy02 75.5(15) . . ?
C12 C5 C3 110(2) . . ?
C12 C5 C10 126(2) . . ?
C3 C6 Dy02 74.0(12) . . ?
C7 C6 Dy02 74.8(15) . . ?
C7 C6 C3 104(2) . . ?
C7 C6 C23 132(3) . . ?
C23 C6 Dy02 123.6(18) . . ?
C23 C6 C3 124(3) . . ?
C5 C3 Dy02 74.4(14) . . ?
C5 C3 C6 105(2) . . ?
C5 C3 C9 129(3) . . ?
C6 C3 Dy02 73.5(12) . . ?
C6 C3 C9 125(3) . . ?
C9 C3 Dy02 123.6(17) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C7 Dy02 74.7(14) . . ?
C6 C7 C27 118(3) . . ?
C12 C7 Dy02 75.1(16) . . ?
C12 C7 C6 110(2) . . ?
C12 C7 C27 132(3) . . ?
C27 C7 Dy02 118(2) . . ?
C5 C12 Dy02 75.4(15) . . ?
C5 C12 C30 127(3) . . ?
C7 C12 Dy02 75.9(16) . . ?
C7 C12 C5 110(3) . . ?
C7 C12 C30 123(3) . . ?
C30 C12 Dy02 121.4(19) . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C23 H23A 109.5 . . ?
C6 C23 H23B 109.5 . . ?
C6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C27 H27A 109.5 . . ?
C7 C27 H27B 109.5 . . ?
C7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C30 H30A 109.7 . . ?
C12 C30 H30B 109.6 . . ?
C12 C30 H30C 109.0 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C00V C31 H31A 110.6 . . ?
C00V C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
C4 C31 C00V 105(3) . . ?
C4 C31 H31A 110.6 . . ?
C4 C31 H31B 110.7 . . ?
C11 C4 C31 108(3) . . ?
C11 C4 H4A 110.2 . . ?
C11 C4 H4B 110.2 . . ?
C31 C4 H4A 110.2 . . ?
C31 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C8 C2 Dy03 73.5(7) . . ?
C8 C2 C1B 126.8(15) . . ?
C16 C2 Dy03 76.7(10) . . ?
C16 C2 C8 106.9(9) . . ?
C16 C2 C1B 126.4(15) . . ?
C1B C2 Dy03 116.4(13) . . ?
C2 C8 Dy03 74.7(7) . . ?
C2 C8 C1A 126.5(14) . . ?
C13 C8 Dy03 78.0(7) . . ?
C13 C8 C2 107.7(9) . . ?
C13 C8 C1A 125.7(14) . . ?
C1A C8 Dy03 116.2(12) . . ?
C8 C13 Dy03 71.1(6) . . ?
C8 C13 C19 127.6(14) . . ?
C15 C13 Dy03 76.2(11) . . ?
C15 C13 C8 109.1(9) . . ?
C15 C13 C19 123.3(14) . . ?
C19 C13 Dy03 120.3(13) . . ?
C13 C15 Dy03 73.6(10) . . ?
C13 C15 C16 107.4(9) . . ?
C13 C15 C18 126.5(14) . . ?
C16 C15 Dy03 73.0(11) . . ?
C16 C15 C18 125.8(14) . . ?
C18 C15 Dy03 124.0(17) . . ?
C2 C16 Dy03 72.1(9) . . ?
C2 C16 C17 126.8(14) . . ?
C15 C16 Dy03 76.7(12) . . ?
C15 C16 C2 108.8(9) . . ?
C15 C16 C17 124.0(14) . . ?
C17 C16 Dy03 122.9(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C1A H1AA 109.5 . . ?
C8 C1A H1AB 109.5 . . ?
C8 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2 C1B H1BA 109.5 . . ?
C2 C1B H1BB 109.5 . . ?
C2 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1D C1C Dy01 73.6(6) . . ?
C1D C1C C1L 126.2(14) . . ?
C1G C1C Dy01 73.7(10) . . ?
C1G C1C C1D 107.9(9) . . ?
C1G C1C C1L 125.9(14) . . ?
C1L C1C Dy01 119.7(12) . . ?
C1C C1D Dy01 75.5(6) . . ?
C1C C1D C1E 107.9(9) . . ?
C1C C1D C1K 124.4(13) . . ?
C1E C1D Dy01 73.7(6) . . ?
C1E C1D C1K 127.4(14) . . ?
C1K C1D Dy01 121.6(12) . . ?
C1D C1E Dy01 75.2(6) . . ?
C1D C1E C1J 125.8(14) . . ?
C1F C1E Dy01 74.1(11) . . ?
C1F C1E C1D 108.2(9) . . ?
C1F C1E C1J 126.0(14) . . ?
C1J C1E Dy01 118.5(12) . . ?
C1E C1F Dy01 74.6(10) . . ?
C1E C1F C1G 107.6(9) . . ?
C1E C1F C1I 128.8(14) . . ?
C1G C1F Dy01 75.4(12) . . ?
C1G C1F C1I 123.3(14) . . ?
C1I C1F Dy01 121.0(18) . . ?
C1C C1G Dy01 75.6(9) . . ?
C1C C1G C1F 108.4(9) . . ?
C1C C1G C1H 124.6(13) . . ?
C1F C1G Dy01 73.4(12) . . ?
C1F C1G C1H 126.9(14) . . ?
C1H C1G Dy01 120.7(16) . . ?
C1G C1H H1HA 109.5 . . ?
C1G C1H H1HB 109.5 . . ?
C1G C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C1F C1I H1IA 109.5 . . ?
C1F C1I H1IB 109.5 . . ?
C1F C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C1E C1J H1JA 109.5 . . ?
C1E C1J H1JB 109.5 . . ?
C1E C1J H1JC 109.5 . . ?
H1JA C1J H1JB 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
C1D C1K H1KA 109.5 . . ?
C1D C1K H1KB 109.5 . . ?
C1D C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C1C C1L H1LA 109.5 . . ?
C1C C1L H1LB 109.5 . . ?
C1C C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C14 O2 Dy02 121.0(10) . . ?
C14 O2 C1O 110.2(13) . . ?
C1O O2 Dy02 125.7(10) . . ?
O2 C14 H14A 110.1 . . ?
O2 C14 H14B 110.1 . . ?
O2 C14 C1M 107.9(12) . . ?
H14A C14 H14B 108.4 . . ?
C1M C14 H14A 110.1 . . ?
C1M C14 H14B 110.1 . . ?
C14 C1M H1MA 110.8 . . ?
C14 C1M H1MB 110.8 . . ?
C14 C1M C1N 104.9(11) . . ?
H1MA C1M H1MB 108.9 . . ?
C1N C1M H1MA 110.8 . . ?
C1N C1M H1MB 110.8 . . ?
C1M C1N H1NA 110.8 . . ?
C1M C1N H1NB 110.8 . . ?
C1M C1N C1O 104.8(11) . . ?
H1NA C1N H1NB 108.9 . . ?
C1O C1N H1NA 110.8 . . ?
C1O C1N H1NB 110.8 . . ?
O2 C1O C1N 106.4(12) . . ?
O2 C1O H1OA 110.4 . . ?
O2 C1O H1OB 110.4 . . ?
C1N C1O H1OA 110.4 . . ?
C1N C1O H1OB 110.4 . . ?
H1OA C1O H1OB 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
Dy01 O009 C00C C00Y 139.2(19) . . . . ?
Dy01 O009 C00L C01D -160(2) . . . . ?
Dy01 C1C C1D C1E -67.2(7) . . . . ?
Dy01 C1C C1D C1K 118.6(15) . . . . ?
Dy01 C1C C1G C1F 66.6(15) . . . . ?
Dy01 C1C C1G C1H -118(2) . . . . ?
Dy01 C1D C1E C1F -67.4(12) . . . . ?
Dy01 C1D C1E C1J 114.7(16) . . . . ?
Dy01 C1E C1F C1G -68.8(15) . . . . ?
Dy01 C1E C1F C1I 118(3) . . . . ?
Dy01 C1F C1G C1C -68.1(14) . . . . ?
Dy01 C1F C1G C1H 116(2) . . . . ?
Dy02 C5 C3 C6 67.6(15) . . . . ?
Dy02 C5 C3 C9 -121(3) . . . . ?
Dy02 C5 C12 C7 -69(2) . . . . ?
Dy02 C5 C12 C30 119(3) . . . . ?
Dy02 C6 C3 C5 -68.2(16) . . . . ?
Dy02 C6 C3 C9 120(2) . . . . ?
Dy02 C6 C7 C12 67(2) . . . . ?
Dy02 C6 C7 C27 -114(3) . . . . ?
Dy02 C7 C12 C5 68.3(19) . . . . ?
Dy02 C7 C12 C30 -119(3) . . . . ?
Dy02 O2 C14 C1M -162.2(18) . . . . ?
Dy02 O2 C1O C1N 175.6(15) . . . . ?
Dy03 O00B C00V C31 -143.5(19) . . . . ?
Dy03 O00B C11 C4 135(2) . . . . ?
Dy03 C2 C8 C13 -71.7(7) . . . . ?
Dy03 C2 C8 C1A 111.5(16) . . . . ?
Dy03 C2 C16 C15 68.6(16) . . . . ?
Dy03 C2 C16 C17 -118(2) . . . . ?
Dy03 C8 C13 C15 -67.4(13) . . . . ?
Dy03 C8 C13 C19 114.2(17) . . . . ?
Dy03 C13 C15 C16 -65.6(16) . . . . ?
Dy03 C13 C15 C18 120(3) . . . . ?
Dy03 C15 C16 C2 -65.5(13) . . . . ?
Dy03 C15 C16 C17 121(2) . . . . ?
O009 C00C C00Y C01D 34(3) . . . . ?
O009 C00L C01D C00Y 19(4) . . . . ?
O00B C00V C31 C4 -3(4) . . . . ?
O00B C11 C4 C31 22(4) . . . . ?
C00C O009 C00L C01D 2(3) . . . . ?
C00C C00Y C01D C00L -33(4) . . . . ?
C00L O009 C00C C00Y -23(3) . . . . ?
C00V O00B C11 C4 -24(3) . . . . ?
C00V C31 C4 C11 -12(4) . . . . ?
C11 O00B C00V C31 16(3) . . . . ?
C6 C7 C12 Dy02 -67(2) . . . . ?
C6 C7 C12 C5 1(3) . . . . ?
C6 C7 C12 C30 174(3) . . . . ?
C3 C5 C12 Dy02 68.4(18) . . . . ?
C3 C5 C12 C7 0(3) . . . . ?
C3 C5 C12 C30 -173(3) . . . . ?
C3 C6 C7 Dy02 -68.8(15) . . . . ?
C3 C6 C7 C12 -1(3) . . . . ?
C3 C6 C7 C27 177(2) . . . . ?
C10 C5 C3 Dy02 120(2) . . . . ?
C10 C5 C3 C6 -172(2) . . . . ?
C10 C5 C3 C9 -1(4) . . . . ?
C10 C5 C12 Dy02 -121(2) . . . . ?
C10 C5 C12 C7 171(2) . . . . ?
C10 C5 C12 C30 -2(4) . . . . ?
C7 C6 C3 Dy02 69.4(17) . . . . ?
C7 C6 C3 C5 1(3) . . . . ?
C7 C6 C3 C9 -171(2) . . . . ?
C12 C5 C3 Dy02 -68.2(19) . . . . ?
C12 C5 C3 C6 -1(3) . . . . ?
C12 C5 C3 C9 171(3) . . . . ?
C23 C6 C3 Dy02 -120(3) . . . . ?
C23 C6 C3 C5 172(2) . . . . ?
C23 C6 C3 C9 0(4) . . . . ?
C23 C6 C7 Dy02 122(3) . . . . ?
C23 C6 C7 C12 -171(3) . . . . ?
C23 C6 C7 C27 8(4) . . . . ?
C27 C7 C12 Dy02 115(3) . . . . ?
C27 C7 C12 C5 -177(3) . . . . ?
C27 C7 C12 C30 -4(5) . . . . ?
C2 C8 C13 Dy03 69.4(7) . . . . ?
C2 C8 C13 C15 2.0(13) . . . . ?
C2 C8 C13 C19 -176.4(18) . . . . ?
C8 C2 C16 Dy03 -67.9(8) . . . . ?
C8 C2 C16 C15 1(2) . . . . ?
C8 C2 C16 C17 174(2) . . . . ?
C8 C13 C15 Dy03 64.0(9) . . . . ?
C8 C13 C15 C16 -2(2) . . . . ?
C8 C13 C15 C18 -176(2) . . . . ?
C13 C15 C16 Dy03 66.1(15) . . . . ?
C13 C15 C16 C2 1(2) . . . . ?
C13 C15 C16 C17 -173(2) . . . . ?
C16 C2 C8 Dy03 70.0(11) . . . . ?
C16 C2 C8 C13 -1.7(12) . . . . ?
C16 C2 C8 C1A -178.4(19) . . . . ?
C18 C15 C16 Dy03 -120(2) . . . . ?
C18 C15 C16 C2 175(2) . . . . ?
C18 C15 C16 C17 1(4) . . . . ?
C19 C13 C15 Dy03 -117.5(17) . . . . ?
C19 C13 C15 C16 176.9(19) . . . . ?
C19 C13 C15 C18 3(4) . . . . ?
C1A C8 C13 Dy03 -113.8(16) . . . . ?
C1A C8 C13 C15 179(2) . . . . ?
C1A C8 C13 C19 0(2) . . . . ?
C1B C2 C8 Dy03 -110.9(17) . . . . ?
C1B C2 C8 C13 177.3(18) . . . . ?
C1B C2 C8 C1A 1(2) . . . . ?
C1B C2 C16 Dy03 113.1(19) . . . . ?
C1B C2 C16 C15 -178(2) . . . . ?
C1B C2 C16 C17 -5(3) . . . . ?
C1C C1D C1E Dy01 68.4(7) . . . . ?
C1C C1D C1E C1F 1.0(13) . . . . ?
C1C C1D C1E C1J -176.9(16) . . . . ?
C1D C1C C1G Dy01 -66.2(8) . . . . ?
C1D C1C C1G C1F 0(2) . . . . ?
C1D C1C C1G C1H 176.2(19) . . . . ?
C1D C1E C1F Dy01 68.0(9) . . . . ?
C1D C1E C1F C1G -1(2) . . . . ?
C1D C1E C1F C1I -174(2) . . . . ?
C1E C1F C1G Dy01 68.3(14) . . . . ?
C1E C1F C1G C1C 0(2) . . . . ?
C1E C1F C1G C1H -175(2) . . . . ?
C1G C1C C1D Dy01 66.3(11) . . . . ?
C1G C1C C1D C1E -0.9(12) . . . . ?
C1G C1C C1D C1K -175.1(18) . . . . ?
C1I C1F C1G Dy01 -118(2) . . . . ?
C1I C1F C1G C1C 174(2) . . . . ?
C1I C1F C1G C1H -1(4) . . . . ?
C1J C1E C1F Dy01 -114.0(17) . . . . ?
C1J C1E C1F C1G 177.1(19) . . . . ?
C1J C1E C1F C1I 4(4) . . . . ?
C1K C1D C1E Dy01 -117.6(15) . . . . ?
C1K C1D C1E C1F 175.0(19) . . . . ?
C1K C1D C1E C1J -3(2) . . . . ?
C1L C1C C1D Dy01 -115.2(16) . . . . ?
C1L C1C C1D C1E 177.7(17) . . . . ?
C1L C1C C1D C1K 3(2) . . . . ?
C1L C1C C1G Dy01 115.2(17) . . . . ?
C1L C1C C1G C1F -178.2(19) . . . . ?
C1L C1C C1G C1H -2(3) . . . . ?
O2 C14 C1M C1N -14(3) . . . . ?
C14 O2 C1O C1N 16(3) . . . . ?
C14 C1M C1N C1O 23(3) . . . . ?
C1M C1N C1O O2 -24(3) . . . . ?
C1O O2 C14 C1M -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98337
2 0.01663

####################################################################### 
# 
# 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_mp_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2344969'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H69 Cl4 O3 Se Y3'
_chemical_formula_sum            'C42 H69 Cl4 O3 Se Y3'
_chemical_formula_weight         1109.46
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -1.0833 0.8881 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5114(9)
_cell_length_b                   20.0184(14)
_cell_length_c                   18.8023(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.768(2)
_cell_angle_gamma                90
_cell_volume                     4708.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9015
_cell_measurement_temperature    109.00
_cell_measurement_theta_max      60.71
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    5.409
_exptl_absorpt_correction_T_max  0.0958
_exptl_absorpt_correction_T_min  0.0329
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1488 before and 0.1143 after correction.
The Ratio of minimum to maximum transmission is 0.3434.
The λ/2 correction factor is Not present.
;
_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    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47339
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        52.981
_diffrn_reflns_theta_max         52.981
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_temperature      109.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7636
_reflns_number_total             8184
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8184
_refine_ls_number_restraints     637
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0966
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1868P)²+8.1458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2693
_refine_ls_wR_factor_ref         0.2720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-C34 = O1-C31
 1.44 with sigma of 0.02
 C34-C33 = C32-C31
 1.53 with sigma of 0.02
 C33-C32
 1.54 with sigma of 0.02
 C2-C1 = C2-C3 = C1-C5 = C5-C4 = C4-C3
 1.42 with sigma of 0.02
 C2-C7 = C3-C8
 1.5 with sigma of 0.02
 C1-C6 = C5-C10 = C4-C9
 1.51 with sigma of 0.02
 C5-C9 = C4-C8
 2.61 with sigma of 0.04
 O1-C33 = O1-C32 = C34-C32 = C33-C31
 2.38 with sigma of 0.04
 C2-C6 = C2-C8 = C1-C10
 2.6 with sigma of 0.04
 C2-C5 = C2-C4
 2.29 with sigma of 0.04
 C1-C4 = C5-C3
 2.3 with sigma of 0.04
 Y1-C2 \\sim Y1-C2A
 with sigma of 0.04
 Y1-C1 \\sim Y1-C1A
 with sigma of 0.04
 Y1-C5 \\sim Y1-C44
 with sigma of 0.04
 C1-C7 \\sim C1A-C14A
 with sigma of 0.04
 Y1-C4 \\sim Y1-C43
 with sigma of 0.04
 Y1-C3 \\sim Y1-C45
 with sigma of 0.04
 Y1-C8 \\sim Y1-C10A
 with sigma of 0.04
 Y1-C9 \\sim Y1-C11A
 with sigma of 0.04
 Y1-C10 \\sim Y1-C12A
 with sigma of 0.04
 Y1-C6 \\sim Y1-C13A
 with sigma of 0.04
 Y1-C7 \\sim Y1-C14A
 with sigma of 0.04
 C34-C33 \\sim C33-C32 \\sim C32-C31
 with sigma of 0.02
 O1-C34 \\sim O1-C31
 with sigma of 0.02
 O1-C33 \\sim O1-C32
 with sigma of 0.04
 C33-C31 \\sim C34-C32
 with sigma of 0.04
 C2-C1 \\sim C1-C5 \\sim C5-C4 \\sim C4-C3 \\sim C3-C2
 with sigma of 0.02
 C2-C5 \\sim C1-C4 \\sim C5-C3 \\sim C3-C1 \\sim C2-C4
 with sigma of 0.04
 C2-C7 \\sim C1-C6 \\sim C5-C10 \\sim C4-C9 \\sim C3-C8
 with sigma of 0.02
 C7-C1 \\sim C7-C3 \\sim C6-C2 \\sim C6-C5 \\sim C10-C1 \\sim C10-C4 \\sim
C9-C5 \\sim C9-C3 \\sim C8-C4 \\sim C8-C2
 with sigma of 0.04
 C2-C6 \\sim C2A-C13A
 with sigma of 0.04
 C4-C8 \\sim C43-C10A
 with sigma of 0.04
 C2-C4 \\sim C2A-C43
 with sigma of 0.04
 C1-C3 \\sim C1A-C45
 with sigma of 0.04
 C5-C9 \\sim C44-C11A
 with sigma of 0.04
 C3-C9 \\sim C45-C11A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C2-C3 \\sim C2A-C45
 with sigma of 0.02
 C2-C7 \\sim C2A-C14A
 with sigma of 0.02
 C1-C5 \\sim C1A-C44
 with sigma of 0.02
 C1-C6 \\sim C1A-C13A
 with sigma of 0.02
 C5-C4 \\sim C44-C43
 with sigma of 0.02
 C5-C10 \\sim C44-C12A
 with sigma of 0.02
 C4-C3 \\sim C43-C45
 with sigma of 0.02
 C4-C9 \\sim C43-C11A
 with sigma of 0.02
 C3-C8 \\sim C45-C10A
 with sigma of 0.02
 C2-C5 \\sim C2A-C44
 with sigma of 0.04
 C2-C8 \\sim C2A-C10A
 with sigma of 0.04
 C1-C4 \\sim C1A-C43
 with sigma of 0.04
 C1-C10 \\sim C1A-C12A
 with sigma of 0.04
 C5-C3 \\sim C44-C45
 with sigma of 0.04
 C5-C6 \\sim C44-C13A
 with sigma of 0.04
 C4-C10 \\sim C43-C12A
 with sigma of 0.04
 C3-C7 \\sim C45-C14A
 with sigma of 0.04
2. Restrained planarity
 C2, C1, C5, C4, C3, C8, C9, C10, C6, C7
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
O1 \\sim C34 \\sim C33 \\sim C32 \\sim C31: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2 \\sim C1 \\sim C5 \\sim C4 \\sim C3 \\sim C8 \\sim C9 \\sim C10 \\sim C6
\\sim C7: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(C29) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12A) = Uanis(C9) = Uanis(C11A) = Uanis(C8) = Uanis(C10A) = Uanis(C7) =
Uanis(C14A) = Uanis(C6) = Uanis(C13A) = Uanis(C10)
4. Rigid body (RIGU) restrains
 C2, C1, C5, C4, C3, C8, C9, C10, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C34, C33, C32, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C43)=Sof(C45)=Sof(C10A)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C2A)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C13A)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C1A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C44)=1-FVAR(1)
 Sof(C2)=Sof(C1)=Sof(C5)=Sof(C4)=Sof(C3)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
6.a Riding coordinates:
 C29(H29A,H29B,H29C)
6.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C42(H42A,H42B), C35(H35A,H35B), C39(H39A,H39B), C37(H37A,
 H37B), C41(H41A,H41B), C40(H40A,H40B), C36(H36A,H36B), C34(H34A,H34B),
 C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C27(H27A,H27B,
 H27C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C16(H16A,
 H16B,H16C), C28(H28A,H28B,H28C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C11A(H11A,H11B,H11C), C10A(H10D,
 H10E,H10F), C14A(H14A,H14B,H14C), C13A(H13A,H13B,H13C), C12A(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_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
Y2 Y 0.48490(4) 0.60483(3) 0.25398(3) 0.0553(2) Uani 1 1 d . . . . .
Y1 Y 0.25739(5) 0.69798(3) 0.34695(3) 0.0557(2) Uani 1 1 d D . . . .
Y3 Y 0.48519(5) 0.79747(3) 0.26099(4) 0.0619(3) Uani 1 1 d . . . . .
Se1 Se 0.48059(6) 0.69789(3) 0.36743(4) 0.0592(3) Uani 1 1 d . . . . .
Cl1 Cl 0.29030(12) 0.56813(8) 0.30665(9) 0.0604(4) Uani 1 1 d . . . . .
Cl4 Cl 0.33522(14) 0.70249(7) 0.20592(9) 0.0596(4) Uani 1 1 d . . . . .
Cl3 Cl 0.29117(14) 0.83031(9) 0.31858(10) 0.0687(4) Uani 1 1 d . . . . .
Cl2 Cl 0.60006(16) 0.70297(8) 0.18946(14) 0.0757(6) Uani 1 1 d . . . . .
O2 O 0.4164(4) 0.5666(3) 0.1411(3) 0.0740(13) Uani 1 1 d . . . . .
O3 O 0.4165(4) 0.8414(3) 0.1513(3) 0.0768(14) Uani 1 1 d . . . . .
C38 C 0.3147(8) 0.5286(5) 0.1319(5) 0.091(2) Uani 1 1 d . . . . .
H38A H 0.320734 0.483610 0.153460 0.109 Uiso 1 1 calc R U . . .
H38B H 0.254505 0.552616 0.153984 0.109 Uiso 1 1 calc R U . . .
C42 C 0.4365(10) 0.8140(6) 0.0815(5) 0.095(3) Uani 1 1 d . . . . .
H42A H 0.464656 0.767931 0.085793 0.114 Uiso 1 1 calc R U . . .
H42B H 0.489728 0.841609 0.056460 0.114 Uiso 1 1 calc R U . . .
C21 C 0.6604(7) 0.8408(4) 0.3258(7) 0.094(3) Uani 1 1 d . . . . .
C12 C 0.6569(9) 0.5319(6) 0.2341(7) 0.111(4) Uani 1 1 d . . . . .
C15 C 0.5983(9) 0.5328(5) 0.3442(6) 0.097(3) Uani 1 1 d . . . . .
C35 C 0.4410(9) 0.5977(6) 0.0731(5) 0.094(3) Uani 1 1 d . . . . .
H35A H 0.455655 0.645959 0.079581 0.113 Uiso 1 1 calc R U . . .
H35B H 0.504557 0.576517 0.051899 0.113 Uiso 1 1 calc R U . . .
C14 C 0.5390(7) 0.4866(5) 0.3067(8) 0.100(3) Uani 1 1 d . . . . .
C22 C 0.5752(9) 0.8761(6) 0.3574(6) 0.104(3) Uani 1 1 d . . . . .
C13 C 0.5724(9) 0.4854(4) 0.2401(6) 0.093(3) Uani 1 1 d . . . . .
C24 C 0.6003(13) 0.9074(7) 0.2417(10) 0.132(5) Uani 1 1 d . . . . .
C11 C 0.6716(8) 0.5612(5) 0.2994(10) 0.114(5) Uani 1 1 d . . . . .
C23 C 0.5357(10) 0.9198(5) 0.2985(11) 0.131(6) Uani 1 1 d . . . . .
C26 C 0.7334(12) 0.7921(6) 0.3647(10) 0.137(5) Uani 1 1 d . U . . .
H26A H 0.693179 0.751625 0.376484 0.206 Uiso 1 1 calc R U . . .
H26B H 0.760631 0.812799 0.408518 0.206 Uiso 1 1 calc R U . . .
H26C H 0.793389 0.780293 0.334168 0.206 Uiso 1 1 calc R U . . .
C39 C 0.3213(10) 0.8821(6) 0.1441(6) 0.110(3) Uani 1 1 d . . . . .
H39A H 0.338062 0.929553 0.154012 0.131 Uiso 1 1 calc R U . . .
H39B H 0.265991 0.867050 0.177741 0.131 Uiso 1 1 calc R U . . .
C37 C 0.2989(11) 0.5238(7) 0.0534(6) 0.119(4) Uani 1 1 d . . . . .
H37A H 0.222103 0.521140 0.040430 0.143 Uiso 1 1 calc R U . . .
H37B H 0.336367 0.484434 0.033812 0.143 Uiso 1 1 calc R U . . .
C25 C 0.6702(9) 0.8613(6) 0.2548(6) 0.102(3) Uani 1 1 d . . . . .
C19 C 0.4563(11) 0.4411(6) 0.3410(9) 0.133(5) Uani 1 1 d . U . . .
H19A H 0.400043 0.468345 0.362145 0.200 Uiso 1 1 calc R U . . .
H19B H 0.491112 0.414025 0.378056 0.200 Uiso 1 1 calc R U . . .
H19C H 0.424864 0.411630 0.304700 0.200 Uiso 1 1 calc R U . . .
C41 C 0.3353(15) 0.8139(10) 0.0424(8) 0.158(7) Uani 1 1 d . . . . .
H41A H 0.293077 0.773291 0.052712 0.190 Uiso 1 1 calc R U . . .
H41B H 0.346517 0.817075 -0.009525 0.190 Uiso 1 1 calc R U . . .
C30 C 0.7517(12) 0.8415(9) 0.1989(9) 0.157(6) Uani 1 1 d . U . . .
H30A H 0.792913 0.802932 0.215973 0.236 Uiso 1 1 calc R U . . .
H30B H 0.800234 0.879055 0.190502 0.236 Uiso 1 1 calc R U . . .
H30C H 0.714425 0.829870 0.154490 0.236 Uiso 1 1 calc R U . . .
C27 C 0.5482(14) 0.8677(9) 0.4355(9) 0.168(6) Uani 1 1 d . U . . .
H27A H 0.490258 0.835124 0.440176 0.252 Uiso 1 1 calc R U . . .
H27B H 0.525571 0.910736 0.455038 0.252 Uiso 1 1 calc R U . . .
H27C H 0.611515 0.851788 0.461762 0.252 Uiso 1 1 calc R U . . .
C40 C 0.2834(14) 0.8736(10) 0.0696(7) 0.173(8) Uani 1 1 d . . . . .
H40A H 0.204709 0.868369 0.067909 0.208 Uiso 1 1 calc R U . . .
H40B H 0.302840 0.913098 0.040808 0.208 Uiso 1 1 calc R U . . .
C36 C 0.3479(13) 0.5881(8) 0.0274(8) 0.137(4) Uani 1 1 d . U . . .
H36A H 0.368779 0.584272 -0.022983 0.165 Uiso 1 1 calc R U . . .
H36B H 0.297133 0.625758 0.032226 0.165 Uiso 1 1 calc R U . . .
C20 C 0.5933(14) 0.5459(8) 0.4224(8) 0.153(6) Uani 1 1 d . U . . .
H20A H 0.611021 0.592722 0.431904 0.230 Uiso 1 1 calc R U . . .
H20B H 0.644493 0.516908 0.447469 0.230 Uiso 1 1 calc R U . . .
H20C H 0.520937 0.536468 0.439138 0.230 Uiso 1 1 calc R U . . .
C18 C 0.5334(14) 0.4375(7) 0.1812(10) 0.168(6) Uani 1 1 d . U . . .
H18A H 0.456003 0.442390 0.174508 0.251 Uiso 1 1 calc R U . . .
H18B H 0.550122 0.391422 0.194791 0.251 Uiso 1 1 calc R U . . .
H18C H 0.569389 0.448383 0.136635 0.251 Uiso 1 1 calc R U . . .
C17 C 0.7232(12) 0.5429(9) 0.1705(10) 0.168(7) Uani 1 1 d . U . . .
H17A H 0.677742 0.558598 0.131057 0.252 Uiso 1 1 calc R U . . .
H17B H 0.757592 0.500845 0.157085 0.252 Uiso 1 1 calc R U . . .
H17C H 0.778035 0.576482 0.181235 0.252 Uiso 1 1 calc R U . . .
C16 C 0.7534(12) 0.6117(8) 0.3228(11) 0.170(7) Uani 1 1 d . U . . .
H16A H 0.758722 0.646868 0.286692 0.256 Uiso 1 1 calc R U . . .
H16B H 0.822965 0.589836 0.328860 0.256 Uiso 1 1 calc R U . . .
H16C H 0.731888 0.631539 0.368056 0.256 Uiso 1 1 calc R U . . .
C29 C 0.5893(17) 0.9457(11) 0.1684(12) 0.214(9) Uani 1 1 d . U . . .
H29A H 0.606903 0.915607 0.129152 0.321 Uiso 1 1 d R U . . .
H29B H 0.638243 0.983917 0.168402 0.321 Uiso 1 1 d R U . . .
H29C H 0.515653 0.961527 0.162502 0.321 Uiso 1 1 d R U . . .
C28 C 0.4473(15) 0.9701(7) 0.3198(12) 0.175(7) Uani 1 1 d . U . . .
H28A H 0.376932 0.950795 0.309104 0.262 Uiso 1 1 calc R U . . .
H28B H 0.455946 1.011626 0.292903 0.262 Uiso 1 1 calc R U . . .
H28C H 0.453291 0.979554 0.370823 0.262 Uiso 1 1 calc R U . . .
O1 O 0.1057(4) 0.7018(2) 0.2666(3) 0.0750(14) Uani 1 1 d D U . . .
C34 C 0.0651(9) 0.6435(5) 0.2275(5) 0.100(3) Uani 1 1 d D U . . .
H34A H 0.006399 0.622025 0.253917 0.121 Uiso 1 1 calc R U . . .
H34B H 0.122842 0.610292 0.220972 0.121 Uiso 1 1 calc R U . . .
C33 C 0.0257(15) 0.6682(5) 0.1577(7) 0.155(6) Uani 1 1 d D U . . .
H33A H 0.068182 0.648591 0.118825 0.186 Uiso 1 1 calc R U . . .
H33B H -0.050122 0.655434 0.150251 0.186 Uiso 1 1 calc R U . . .
C32 C 0.0366(17) 0.7415(5) 0.1579(7) 0.178(7) Uani 1 1 d D U . . .
H32A H -0.031772 0.762777 0.143517 0.214 Uiso 1 1 calc R U . . .
H32B H 0.092553 0.755568 0.124294 0.214 Uiso 1 1 calc R U . . .
C31 C 0.0667(10) 0.7609(5) 0.2318(7) 0.124(4) Uani 1 1 d D U . . .
H31A H 0.122856 0.795740 0.231371 0.149 Uiso 1 1 calc R U . . .
H31B H 0.003794 0.778758 0.256928 0.149 Uiso 1 1 calc R U . . .
C2 C 0.0976(10) 0.6671(7) 0.4323(8) 0.077(4) Uani 0.529(6) 1 d D U P A 1
C1 C 0.1824(10) 0.6274(6) 0.4580(6) 0.081(4) Uani 0.529(6) 1 d D U P A 1
C5 C 0.2604(10) 0.6697(6) 0.4884(7) 0.077(4) Uani 0.529(6) 1 d D U P A 1
C4 C 0.2261(12) 0.7361(6) 0.4802(10) 0.071(4) Uani 0.529(6) 1 d D U P A 1
C3 C 0.1231(11) 0.7340(7) 0.4480(9) 0.071(3) Uani 0.529(6) 1 d D U P A 1
C8 C 0.0530(14) 0.7930(7) 0.4317(10) 0.0917(16) Uani 0.529(6) 1 d D U P A 1
H8A H 0.094558 0.827124 0.406943 0.138 Uiso 0.529(6) 1 calc R U P A 1
H8B H 0.025797 0.811557 0.476162 0.138 Uiso 0.529(6) 1 calc R U P A 1
H8C H -0.007129 0.778819 0.401373 0.138 Uiso 0.529(6) 1 calc R U P A 1
C9 C 0.2776(15) 0.7977(7) 0.5104(10) 0.0917(16) Uani 0.529(6) 1 d D U P A 1
H9A H 0.355490 0.792413 0.510465 0.138 Uiso 0.529(6) 1 calc R U P A 1
H9B H 0.253404 0.804650 0.559162 0.138 Uiso 0.529(6) 1 calc R U P A 1
H9C H 0.257642 0.836439 0.481155 0.138 Uiso 0.529(6) 1 calc R U P A 1
C10 C 0.3591(11) 0.6464(9) 0.5275(8) 0.0917(16) Uani 0.529(6) 1 d D U P A 1
H10A H 0.398789 0.615355 0.497395 0.138 Uiso 0.529(6) 1 calc R U P A 1
H10B H 0.338565 0.623630 0.571431 0.138 Uiso 0.529(6) 1 calc R U P A 1
H10C H 0.404295 0.684913 0.539237 0.138 Uiso 0.529(6) 1 calc R U P A 1
C6 C 0.1810(15) 0.5519(6) 0.4598(9) 0.0917(16) Uani 0.529(6) 1 d D U P A 1
H6A H 0.136862 0.535048 0.420310 0.138 Uiso 0.529(6) 1 calc R U P A 1
H6B H 0.151199 0.536791 0.504995 0.138 Uiso 0.529(6) 1 calc R U P A 1
H6C H 0.254108 0.534944 0.455395 0.138 Uiso 0.529(6) 1 calc R U P A 1
C7 C -0.0028(11) 0.6400(9) 0.3976(9) 0.0917(16) Uani 0.529(6) 1 d D U P A 1
H7A H -0.037814 0.675489 0.369917 0.138 Uiso 0.529(6) 1 calc R U P A 1
H7B H -0.051437 0.624082 0.434345 0.138 Uiso 0.529(6) 1 calc R U P A 1
H7C H 0.015560 0.602954 0.366013 0.138 Uiso 0.529(6) 1 calc R U P A 1
C11A C 0.1751(17) 0.8349(7) 0.4705(11) 0.0917(16) Uani 0.471(6) 1 d D . P A 2
H11A H 0.245780 0.853334 0.460284 0.138 Uiso 0.471(6) 1 calc R U P A 2
H11B H 0.156614 0.845012 0.519871 0.138 Uiso 0.471(6) 1 calc R U P A 2
H11C H 0.121775 0.854951 0.438350 0.138 Uiso 0.471(6) 1 calc R U P A 2
C43 C 0.1766(12) 0.7607(6) 0.4600(10) 0.082(5) Uani 0.471(6) 1 d D . P A 2
C45 C 0.0931(11) 0.7222(6) 0.4309(10) 0.068(5) Uani 0.471(6) 1 d D . P A 2
C10A C -0.0100(12) 0.7495(10) 0.4009(11) 0.0917(16) Uani 0.471(6) 1 d D . P A 2
H10D H 0.005569 0.782019 0.363422 0.138 Uiso 0.471(6) 1 calc R U P A 2
H10E H -0.049935 0.771452 0.438781 0.138 Uiso 0.471(6) 1 calc R U P A 2
H10F H -0.052716 0.712883 0.380856 0.138 Uiso 0.471(6) 1 calc R U P A 2
C2A C 0.1198(10) 0.6541(6) 0.4394(10) 0.054(4) Uani 0.471(6) 1 d D . P A 2
C14A C 0.0518(14) 0.5952(8) 0.4182(11) 0.0917(16) Uani 0.471(6) 1 d D . P A 2
H14A H 0.095008 0.563137 0.391688 0.138 Uiso 0.471(6) 1 calc R U P A 2
H14B H -0.008055 0.610433 0.388259 0.138 Uiso 0.471(6) 1 calc R U P A 2
H14C H 0.024081 0.573612 0.461004 0.138 Uiso 0.471(6) 1 calc R U P A 2
C13A C 0.2749(15) 0.5863(8) 0.4970(10) 0.0917(16) Uani 0.471(6) 1 d D . P A 2
H13A H 0.262805 0.579003 0.547799 0.138 Uiso 0.471(6) 1 calc R U P A 2
H13B H 0.351819 0.589502 0.488496 0.138 Uiso 0.471(6) 1 calc R U P A 2
H13C H 0.244982 0.548851 0.469709 0.138 Uiso 0.471(6) 1 calc R U P A 2
C1A C 0.2209(11) 0.6505(6) 0.4738(9) 0.068(5) Uani 0.471(6) 1 d D . P A 2
C12A C 0.3504(13) 0.7389(10) 0.5308(10) 0.0917(16) Uani 0.471(6) 1 d D . P A 2
H12A H 0.411200 0.709684 0.520789 0.138 Uiso 0.471(6) 1 calc R U P A 2
H12B H 0.333401 0.736187 0.581484 0.138 Uiso 0.471(6) 1 calc R U P A 2
H12C H 0.368587 0.785043 0.518626 0.138 Uiso 0.471(6) 1 calc R U P A 2
C44 C 0.2548(13) 0.7169(7) 0.4871(13) 0.077(6) Uani 0.471(6) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y2 Y1 3.8430(8) . ?
Y2 Y3 3.8586(9) . ?
Y2 Se1 2.8331(9) . ?
Y2 Cl1 2.7410(16) . ?
Y2 Cl4 2.8460(16) . ?
Y2 Cl2 2.7301(18) . ?
Y2 O2 2.403(5) . ?
Y2 C12 2.631(8) . ?
Y2 C15 2.628(8) . ?
Y2 C14 2.651(8) . ?
Y2 C13 2.644(8) . ?
Y2 C11 2.626(8) . ?
Y1 Cl3 2.7362(18) . ?
Y1 O1 2.411(6) . ?
Y1 C2 2.654(14) . ?
Y1 C1 2.699(11) . ?
Y1 C5 2.720(12) . ?
Y1 C4 2.652(19) . ?
Y1 C3 2.653(17) . ?
Y1 C43 2.678(18) . ?
Y1 C45 2.653(19) . ?
Y1 C2A 2.615(18) . ?
Y1 C1A 2.614(18) . ?
Y1 C44 2.66(2) . ?
Y3 Se1 2.8259(9) . ?
Y3 Cl4 2.8559(18) . ?
Y3 Cl3 2.7509(18) . ?
Y3 Cl2 2.7397(19) . ?
Y3 O3 2.391(6) . ?
Y3 C21 2.641(9) . ?
Y3 C22 2.641(9) . ?
Y3 C24 2.658(11) . ?
Y3 C23 2.623(9) . ?
Y3 C25 2.648(9) . ?
O2 C38 1.490(10) . ?
O2 C35 1.461(11) . ?
O3 C42 1.447(12) . ?
O3 C39 1.447(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.489(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.46(2) . ?
C21 C22 1.416(14) . ?
C21 C26 1.517(16) . ?
C21 C25 1.405(16) . ?
C12 C13 1.415(17) . ?
C12 C11 1.370(18) . ?
C12 C17 1.481(18) . ?
C15 C14 1.375(16) . ?
C15 C11 1.377(18) . ?
C15 C20 1.496(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.450(17) . ?
C14 C13 1.326(16) . ?
C14 C19 1.527(16) . ?
C22 C23 1.49(2) . ?
C22 C27 1.52(2) . ?
C13 C18 1.539(17) . ?
C24 C23 1.37(2) . ?
C24 C25 1.292(19) . ?
C24 C29 1.58(2) . ?
C11 C16 1.501(17) . ?
C23 C28 1.55(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.483(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.510(19) . ?
C25 C30 1.526(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.46(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C29 H29A 0.9798 . ?
C29 H29B 0.9803 . ?
C29 H29C 0.9798 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1 C34 1.466(9) . ?
O1 C31 1.435(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.482(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.473(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.487(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C2 C1 1.406(10) . ?
C2 C3 1.408(10) . ?
C2 C7 1.508(11) . ?
C1 C5 1.407(10) . ?
C1 C6 1.512(11) . ?
C5 C4 1.405(10) . ?
C5 C10 1.503(11) . ?
C4 C3 1.416(10) . ?
C4 C9 1.501(11) . ?
C3 C8 1.500(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11A C43 1.498(13) . ?
C43 C45 1.403(12) . ?
C43 C44 1.406(12) . ?
C45 C10A 1.504(13) . ?
C45 C2A 1.414(11) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C2A C14A 1.505(13) . ?
C2A C1A 1.415(12) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13A C1A 1.512(13) . ?
C1A C44 1.417(12) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12A C44 1.507(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
Y1 Y2 Y3 59.992(15) . . ?
Se1 Y2 Y1 46.903(19) . . ?
Se1 Y2 Y3 46.93(2) . . ?
Se1 Y2 Cl4 76.60(4) . . ?
Cl1 Y2 Y1 45.48(4) . . ?
Cl1 Y2 Y3 104.83(4) . . ?
Cl1 Y2 Se1 83.01(4) . . ?
Cl1 Y2 Cl4 73.44(5) . . ?
Cl4 Y2 Y1 47.38(4) . . ?
Cl4 Y2 Y3 47.52(3) . . ?
Cl2 Y2 Y1 104.57(4) . . ?
Cl2 Y2 Y3 45.24(4) . . ?
Cl2 Y2 Se1 82.93(5) . . ?
Cl2 Y2 Cl1 146.10(5) . . ?
Cl2 Y2 Cl4 73.36(5) . . ?
O2 Y2 Y1 107.37(13) . . ?
O2 Y2 Y3 110.42(13) . . ?
O2 Y2 Se1 149.79(13) . . ?
O2 Y2 Cl1 85.72(14) . . ?
O2 Y2 Cl4 73.33(13) . . ?
O2 Y2 Cl2 91.22(14) . . ?
O2 Y2 C12 88.9(4) . . ?
O2 Y2 C15 125.3(3) . . ?
O2 Y2 C14 97.6(3) . . ?
O2 Y2 C13 76.6(3) . . ?
O2 Y2 C11 119.1(4) . . ?
C12 Y2 Y1 161.1(3) . . ?
C12 Y2 Y3 124.0(3) . . ?
C12 Y2 Se1 119.7(4) . . ?
C12 Y2 Cl1 129.4(3) . . ?
C12 Y2 Cl4 150.7(2) . . ?
C12 Y2 Cl2 84.2(3) . . ?
C12 Y2 C14 49.7(3) . . ?
C12 Y2 C13 31.1(4) . . ?
C15 Y2 Y1 111.7(2) . . ?
C15 Y2 Y3 121.7(3) . . ?
C15 Y2 Se1 83.7(2) . . ?
C15 Y2 Cl1 95.4(3) . . ?
C15 Y2 Cl4 158.3(2) . . ?
C15 Y2 Cl2 113.5(3) . . ?
C15 Y2 C12 49.6(3) . . ?
C15 Y2 C14 30.2(4) . . ?
C15 Y2 C13 49.2(3) . . ?
C14 Y2 Y1 116.7(3) . . ?
C14 Y2 Y3 151.6(3) . . ?
C14 Y2 Se1 108.2(3) . . ?
C14 Y2 Cl1 81.3(2) . . ?
C14 Y2 Cl4 153.6(2) . . ?
C14 Y2 Cl2 132.5(2) . . ?
C13 Y2 Y1 142.5(3) . . ?
C13 Y2 Y3 155.1(3) . . ?
C13 Y2 Se1 132.9(2) . . ?
C13 Y2 Cl1 99.4(3) . . ?
C13 Y2 Cl4 149.5(2) . . ?
C13 Y2 Cl2 112.7(3) . . ?
C13 Y2 C14 29.0(4) . . ?
C11 Y2 Y1 132.4(4) . . ?
C11 Y2 Y3 108.7(2) . . ?
C11 Y2 Se1 90.0(3) . . ?
C11 Y2 Cl1 125.7(4) . . ?
C11 Y2 Cl4 155.6(2) . . ?
C11 Y2 Cl2 84.9(3) . . ?
C11 Y2 C12 30.2(4) . . ?
C11 Y2 C15 30.4(4) . . ?
C11 Y2 C14 50.2(3) . . ?
C11 Y2 C13 50.5(3) . . ?
O1 Y1 Cl3 88.26(12) . . ?
O1 Y1 C2 78.1(3) . . ?
O1 Y1 C1 102.8(3) . . ?
O1 Y1 C5 128.3(3) . . ?
O1 Y1 C4 117.2(3) . . ?
O1 Y1 C3 86.5(3) . . ?
O1 Y1 C43 100.4(3) . . ?
O1 Y1 C45 76.0(4) . . ?
O1 Y1 C2A 84.7(3) . . ?
O1 Y1 C1A 116.0(3) . . ?
O1 Y1 C44 126.6(4) . . ?
C2 Y1 Cl3 117.6(3) . . ?
C2 Y1 C1 30.4(2) . . ?
C2 Y1 C5 50.3(3) . . ?
C1 Y1 Cl3 135.5(2) . . ?
C1 Y1 C5 30.1(2) . . ?
C5 Y1 Cl3 113.1(3) . . ?
C4 Y1 Cl3 86.0(3) . . ?
C4 Y1 C2 51.2(4) . . ?
C4 Y1 C1 50.4(4) . . ?
C4 Y1 C5 30.3(2) . . ?
C4 Y1 C3 31.0(3) . . ?
C3 Y1 Cl3 88.7(3) . . ?
C3 Y1 C2 30.8(3) . . ?
C3 Y1 C1 50.1(4) . . ?
C3 Y1 C5 50.0(3) . . ?
C43 Y1 Cl3 76.2(3) . . ?
C45 Y1 Cl3 93.5(3) . . ?
C45 Y1 C43 30.5(3) . . ?
C45 Y1 C44 50.6(4) . . ?
C2A Y1 Cl3 124.0(3) . . ?
C2A Y1 C43 51.1(4) . . ?
C2A Y1 C45 31.1(3) . . ?
C2A Y1 C44 51.2(4) . . ?
C1A Y1 Cl3 124.0(3) . . ?
C1A Y1 C43 51.3(4) . . ?
C1A Y1 C45 51.5(4) . . ?
C1A Y1 C2A 31.4(3) . . ?
C1A Y1 C44 31.1(3) . . ?
C44 Y1 Cl3 93.4(3) . . ?
C44 Y1 C43 30.5(3) . . ?
Y1 Y3 Y2 59.803(14) . . ?
Se1 Y3 Y2 47.089(19) . . ?
Se1 Y3 Y1 46.81(2) . . ?
Se1 Y3 Cl4 76.56(4) . . ?
Cl4 Y3 Y2 47.30(3) . . ?
Cl4 Y3 Y1 47.26(4) . . ?
Cl3 Y3 Y2 104.59(4) . . ?
Cl3 Y3 Y1 45.28(4) . . ?
Cl3 Y3 Se1 82.15(4) . . ?
Cl3 Y3 Cl4 73.91(5) . . ?
Cl2 Y3 Y2 45.03(4) . . ?
Cl2 Y3 Y1 104.18(4) . . ?
Cl2 Y3 Se1 82.89(5) . . ?
Cl2 Y3 Cl4 73.06(6) . . ?
Cl2 Y3 Cl3 146.07(6) . . ?
O3 Y3 Y2 109.75(13) . . ?
O3 Y3 Y1 107.01(14) . . ?
O3 Y3 Se1 149.28(14) . . ?
O3 Y3 Cl4 72.86(14) . . ?
O3 Y3 Cl3 86.71(14) . . ?
O3 Y3 Cl2 90.89(14) . . ?
O3 Y3 C21 124.3(3) . . ?
O3 Y3 C22 121.2(3) . . ?
O3 Y3 C24 76.5(4) . . ?
O3 Y3 C23 88.3(4) . . ?
O3 Y3 C25 95.1(3) . . ?
C21 Y3 Y2 110.1(2) . . ?
C21 Y3 Y1 126.2(3) . . ?
C21 Y3 Se1 86.0(3) . . ?
C21 Y3 Cl4 157.4(2) . . ?
C21 Y3 Cl3 118.1(2) . . ?
C21 Y3 Cl2 90.9(2) . . ?
C21 Y3 C22 31.1(3) . . ?
C21 Y3 C24 48.9(4) . . ?
C21 Y3 C25 30.8(4) . . ?
C22 Y3 Y2 128.2(3) . . ?
C22 Y3 Y1 109.3(2) . . ?
C22 Y3 Se1 86.9(3) . . ?
C22 Y3 Cl4 156.6(2) . . ?
C22 Y3 Cl3 87.6(2) . . ?
C22 Y3 Cl2 121.8(3) . . ?
C22 Y3 C24 51.2(5) . . ?
C22 Y3 C25 51.5(3) . . ?
C24 Y3 Y2 145.4(4) . . ?
C24 Y3 Y1 153.0(5) . . ?
C24 Y3 Se1 134.2(3) . . ?
C24 Y3 Cl4 148.9(4) . . ?
C24 Y3 Cl3 109.8(5) . . ?
C24 Y3 Cl2 102.5(5) . . ?
C23 Y3 Y2 160.4(3) . . ?
C23 Y3 Y1 123.2(4) . . ?
C23 Y3 Se1 118.4(4) . . ?
C23 Y3 Cl4 150.9(3) . . ?
C23 Y3 Cl3 83.2(3) . . ?
C23 Y3 Cl2 130.6(4) . . ?
C23 Y3 C21 51.2(3) . . ?
C23 Y3 C22 32.9(4) . . ?
C23 Y3 C24 30.1(5) . . ?
C23 Y3 C25 49.7(4) . . ?
C25 Y3 Y2 118.8(3) . . ?
C25 Y3 Y1 157.0(3) . . ?
C25 Y3 Se1 113.4(3) . . ?
C25 Y3 Cl4 151.1(3) . . ?
C25 Y3 Cl3 132.7(3) . . ?
C25 Y3 Cl2 81.2(3) . . ?
C25 Y3 C24 28.2(4) . . ?
Y1 Se1 Y2 85.77(2) . . ?
Y1 Se1 Y3 86.11(3) . . ?
Y3 Se1 Y2 85.98(3) . . ?
Y1 Cl1 Y2 89.03(5) . . ?
Y2 Cl4 Y3 85.18(5) . . ?
Y1 Cl4 Y2 85.07(5) . . ?
Y1 Cl4 Y3 85.09(5) . . ?
Y1 Cl3 Y3 89.13(5) . . ?
Y2 Cl2 Y3 89.73(6) . . ?
C38 O2 Y2 124.0(5) . . ?
C35 O2 Y2 124.1(5) . . ?
C35 O2 C38 107.8(7) . . ?
C42 O3 Y3 125.3(5) . . ?
C42 O3 C39 106.3(7) . . ?
C39 O3 Y3 125.0(6) . . ?
O2 C38 H38A 110.9 . . ?
O2 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C37 C38 O2 104.5(8) . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
O3 C42 H42A 110.2 . . ?
O3 C42 H42B 110.2 . . ?
O3 C42 C41 107.4(9) . . ?
H42A C42 H42B 108.5 . . ?
C41 C42 H42A 110.2 . . ?
C41 C42 H42B 110.2 . . ?
C22 C21 Y3 74.5(5) . . ?
C22 C21 C26 124.7(14) . . ?
C26 C21 Y3 120.1(7) . . ?
C25 C21 Y3 74.9(6) . . ?
C25 C21 C22 109.2(10) . . ?
C25 C21 C26 125.9(12) . . ?
C13 C12 Y2 75.0(5) . . ?
C13 C12 C17 126.1(15) . . ?
C11 C12 Y2 74.7(5) . . ?
C11 C12 C13 107.6(10) . . ?
C11 C12 C17 126.1(16) . . ?
C17 C12 Y2 120.0(8) . . ?
C14 C15 Y2 75.8(5) . . ?
C14 C15 C11 108.9(10) . . ?
C14 C15 C20 126.3(14) . . ?
C11 C15 Y2 74.8(5) . . ?
C11 C15 C20 124.6(14) . . ?
C20 C15 Y2 120.6(7) . . ?
O2 C35 H35A 110.4 . . ?
O2 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 O2 106.5(9) . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C15 C14 Y2 74.0(5) . . ?
C15 C14 C19 123.3(14) . . ?
C13 C14 Y2 75.2(5) . . ?
C13 C14 C15 108.7(9) . . ?
C13 C14 C19 127.7(13) . . ?
C19 C14 Y2 121.3(6) . . ?
C21 C22 Y3 74.4(5) . . ?
C21 C22 C23 103.0(11) . . ?
C21 C22 C27 121.9(14) . . ?
C23 C22 Y3 72.9(6) . . ?
C23 C22 C27 135.0(14) . . ?
C27 C22 Y3 119.9(7) . . ?
C12 C13 Y2 73.9(5) . . ?
C12 C13 C18 125.6(14) . . ?
C14 C13 Y2 75.8(5) . . ?
C14 C13 C12 108.0(10) . . ?
C14 C13 C18 126.2(13) . . ?
C18 C13 Y2 120.4(7) . . ?
C23 C24 Y3 73.6(6) . . ?
C23 C24 C29 123.1(18) . . ?
C25 C24 Y3 75.5(7) . . ?
C25 C24 C23 112.7(14) . . ?
C25 C24 C29 124(2) . . ?
C29 C24 Y3 118.6(10) . . ?
C12 C11 Y2 75.1(5) . . ?
C12 C11 C15 106.8(9) . . ?
C12 C11 C16 129.4(17) . . ?
C15 C11 Y2 74.9(5) . . ?
C15 C11 C16 123.8(16) . . ?
C16 C11 Y2 118.1(7) . . ?
C22 C23 Y3 74.2(5) . . ?
C22 C23 C28 114.8(17) . . ?
C24 C23 Y3 76.3(7) . . ?
C24 C23 C22 106.2(11) . . ?
C24 C23 C28 138.5(17) . . ?
C28 C23 Y3 120.3(9) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C39 H39A 110.5 . . ?
O3 C39 H39B 110.5 . . ?
O3 C39 C40 106.0(9) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
C38 C37 C36 102.5(10) . . ?
H37A C37 H37B 109.2 . . ?
C36 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C21 C25 Y3 74.3(5) . . ?
C21 C25 C30 130.2(14) . . ?
C24 C25 Y3 76.3(7) . . ?
C24 C25 C21 108.8(12) . . ?
C24 C25 C30 120.8(15) . . ?
C30 C25 Y3 119.9(7) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C42 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
C42 C41 C40 102.1(13) . . ?
H41A C41 H41B 109.2 . . ?
C40 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C39 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
C41 C40 C39 106.7(10) . . ?
C41 C40 H40A 110.4 . . ?
C41 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C35 C36 C37 104.4(11) . . ?
C35 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C37 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C29 H29A 110.0 . . ?
C24 C29 H29B 109.4 . . ?
C24 C29 H29C 109.1 . . ?
H29A C29 H29B 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 O1 Y1 123.6(4) . . ?
C31 O1 Y1 124.9(5) . . ?
C31 O1 C34 108.4(7) . . ?
O1 C34 H34A 110.4 . . ?
O1 C34 H34B 110.4 . . ?
O1 C34 C33 106.7(7) . . ?
H34A C34 H34B 108.6 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C32 C33 C34 107.5(7) . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C33 C32 C31 106.6(8) . . ?
H32A C32 H32B 108.6 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
O1 C31 C32 106.9(7) . . ?
O1 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C1 C2 Y1 76.6(6) . . ?
C1 C2 C3 107.3(9) . . ?
C1 C2 C7 124.5(11) . . ?
C3 C2 Y1 74.6(8) . . ?
C3 C2 C7 128.2(11) . . ?
C7 C2 Y1 116.9(9) . . ?
C2 C1 Y1 73.0(6) . . ?
C2 C1 C5 108.5(9) . . ?
C2 C1 C6 124.3(11) . . ?
C5 C1 Y1 75.8(6) . . ?
C5 C1 C6 126.8(11) . . ?
C6 C1 Y1 123.0(8) . . ?
C1 C5 Y1 74.1(6) . . ?
C1 C5 C10 125.0(11) . . ?
C4 C5 Y1 72.2(9) . . ?
C4 C5 C1 108.3(8) . . ?
C4 C5 C10 126.6(11) . . ?
C10 C5 Y1 122.9(9) . . ?
C5 C4 Y1 77.5(9) . . ?
C5 C4 C3 107.2(8) . . ?
C5 C4 C9 127.4(11) . . ?
C3 C4 Y1 74.5(10) . . ?
C3 C4 C9 124.7(11) . . ?
C9 C4 Y1 121.7(13) . . ?
C2 C3 Y1 74.7(8) . . ?
C2 C3 C4 108.6(8) . . ?
C2 C3 C8 125.2(11) . . ?
C4 C3 Y1 74.5(10) . . ?
C4 C3 C8 126.2(11) . . ?
C8 C3 Y1 116.2(12) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C43 C11A H11A 109.5 . . ?
C43 C11A H11B 109.5 . . ?
C43 C11A H11C 109.5 . . ?
C11A C43 Y1 125.2(12) . . ?
C45 C43 Y1 73.7(11) . . ?
C45 C43 C11A 125.8(12) . . ?
C45 C43 C44 108.0(9) . . ?
C44 C43 Y1 74.2(13) . . ?
C44 C43 C11A 125.5(12) . . ?
C43 C45 Y1 75.8(11) . . ?
C43 C45 C10A 125.2(12) . . ?
C43 C45 C2A 108.2(9) . . ?
C10A C45 Y1 120.7(13) . . ?
C2A C45 Y1 73.0(10) . . ?
C2A C45 C10A 126.4(12) . . ?
C45 C10A H10D 109.5 . . ?
C45 C10A H10E 109.5 . . ?
C45 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C45 C2A Y1 75.9(10) . . ?
C45 C2A C14A 126.5(11) . . ?
C45 C2A C1A 108.0(9) . . ?
C14A C2A Y1 117.6(12) . . ?
C1A C2A Y1 74.3(10) . . ?
C1A C2A C14A 125.5(11) . . ?
C2A C14A H14A 109.5 . . ?
C2A C14A H14B 109.5 . . ?
C2A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C1A C13A H13A 109.5 . . ?
C1A C13A H13B 109.5 . . ?
C1A C13A H13C 109.5 . . ?
C2A C1A Y1 74.3(10) . . ?
C2A C1A C13A 124.6(12) . . ?
C2A C1A C44 107.3(9) . . ?
C13A C1A Y1 119.3(12) . . ?
C44 C1A Y1 76.4(12) . . ?
C44 C1A C13A 127.9(12) . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C44 C12A H12A 109.5 . . ?
C44 C12A H12B 109.5 . . ?
C44 C12A H12C 109.5 . . ?
C43 C44 Y1 75.3(13) . . ?
C43 C44 C1A 108.5(9) . . ?
C43 C44 C12A 124.0(12) . . ?
C1A C44 Y1 72.5(11) . . ?
C1A C44 C12A 127.1(12) . . ?
C12A C44 Y1 124.1(15) . . ?

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
Y2 O2 C38 C37 173.0(7) . . . . ?
Y2 O2 C35 C36 -148.8(9) . . . . ?
Y2 C12 C13 C14 -68.7(6) . . . . ?
Y2 C12 C13 C18 116.2(10) . . . . ?
Y2 C12 C11 C15 68.7(6) . . . . ?
Y2 C12 C11 C16 -114.3(11) . . . . ?
Y2 C15 C14 C13 67.8(6) . . . . ?
Y2 C15 C14 C19 -117.3(9) . . . . ?
Y2 C15 C11 C12 -68.9(6) . . . . ?
Y2 C15 C11 C16 114.0(10) . . . . ?
Y2 C14 C13 C12 67.5(6) . . . . ?
Y2 C14 C13 C18 -117.5(10) . . . . ?
Y1 O1 C34 C33 -145.4(10) . . . . ?
Y1 O1 C31 C32 139.7(11) . . . . ?
Y1 C2 C1 C5 68.1(6) . . . . ?
Y1 C2 C1 C6 -118.8(11) . . . . ?
Y1 C2 C3 C4 -67.4(13) . . . . ?
Y1 C2 C3 C8 111.6(17) . . . . ?
Y1 C1 C5 C4 64.6(11) . . . . ?
Y1 C1 C5 C10 -119.4(12) . . . . ?
Y1 C5 C4 C3 69.2(13) . . . . ?
Y1 C5 C4 C9 -121(2) . . . . ?
Y1 C4 C3 C2 67.5(12) . . . . ?
Y1 C4 C3 C8 -111.4(18) . . . . ?
Y1 C43 C45 C10A -118(2) . . . . ?
Y1 C43 C45 C2A 66.3(14) . . . . ?
Y1 C43 C44 C1A -65.5(17) . . . . ?
Y1 C43 C44 C12A 122(2) . . . . ?
Y1 C45 C2A C14A -114.1(19) . . . . ?
Y1 C45 C2A C1A 68.0(13) . . . . ?
Y1 C2A C1A C13A -115.1(18) . . . . ?
Y1 C2A C1A C44 69.9(15) . . . . ?
Y1 C1A C44 C43 67.3(18) . . . . ?
Y1 C1A C44 C12A -120(2) . . . . ?
Y3 O3 C42 C41 136.3(10) . . . . ?
Y3 O3 C39 C40 -156.3(10) . . . . ?
Y3 C21 C22 C23 -67.8(6) . . . . ?
Y3 C21 C22 C27 115.9(9) . . . . ?
Y3 C21 C25 C24 69.2(8) . . . . ?
Y3 C21 C25 C30 -116.1(12) . . . . ?
Y3 C22 C23 C24 -70.3(8) . . . . ?
Y3 C22 C23 C28 116.6(10) . . . . ?
Y3 C24 C23 C22 68.7(6) . . . . ?
Y3 C24 C23 C28 -120.6(17) . . . . ?
Y3 C24 C25 C21 -67.8(7) . . . . ?
Y3 C24 C25 C30 116.8(10) . . . . ?
O2 C38 C37 C36 -32.1(13) . . . . ?
O2 C35 C36 C37 -29.4(15) . . . . ?
O3 C42 C41 C40 33.7(16) . . . . ?
O3 C39 C40 C41 17(2) . . . . ?
C38 O2 C35 C36 9.1(12) . . . . ?
C38 C37 C36 C35 38.2(15) . . . . ?
C42 O3 C39 C40 3.6(14) . . . . ?
C42 C41 C40 C39 -31(2) . . . . ?
C21 C22 C23 Y3 68.9(6) . . . . ?
C21 C22 C23 C24 -1.3(10) . . . . ?
C21 C22 C23 C28 -174.5(9) . . . . ?
C15 C14 C13 Y2 -67.0(6) . . . . ?
C15 C14 C13 C12 0.5(10) . . . . ?
C15 C14 C13 C18 175.5(10) . . . . ?
C35 O2 C38 C37 15.0(11) . . . . ?
C14 C15 C11 Y2 68.8(6) . . . . ?
C14 C15 C11 C12 -0.1(10) . . . . ?
C14 C15 C11 C16 -177.2(9) . . . . ?
C22 C21 C25 Y3 -67.2(6) . . . . ?
C22 C21 C25 C24 2.0(11) . . . . ?
C22 C21 C25 C30 176.7(10) . . . . ?
C13 C12 C11 Y2 -68.4(6) . . . . ?
C13 C12 C11 C15 0.4(10) . . . . ?
C13 C12 C11 C16 177.3(10) . . . . ?
C11 C12 C13 Y2 68.2(6) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
C11 C12 C13 C18 -175.6(10) . . . . ?
C11 C15 C14 Y2 -68.1(6) . . . . ?
C11 C15 C14 C13 -0.3(10) . . . . ?
C11 C15 C14 C19 174.6(9) . . . . ?
C23 C24 C25 Y3 64.9(9) . . . . ?
C23 C24 C25 C21 -3.0(13) . . . . ?
C23 C24 C25 C30 -178.3(10) . . . . ?
C26 C21 C22 Y3 -116.2(9) . . . . ?
C26 C21 C22 C23 176.0(9) . . . . ?
C26 C21 C22 C27 -0.3(14) . . . . ?
C26 C21 C25 Y3 116.5(9) . . . . ?
C26 C21 C25 C24 -174.3(10) . . . . ?
C26 C21 C25 C30 0.4(17) . . . . ?
C39 O3 C42 C41 -23.6(13) . . . . ?
C25 C21 C22 Y3 67.5(7) . . . . ?
C25 C21 C22 C23 -0.3(10) . . . . ?
C25 C21 C22 C27 -176.6(9) . . . . ?
C25 C24 C23 Y3 -66.0(9) . . . . ?
C25 C24 C23 C22 2.7(13) . . . . ?
C25 C24 C23 C28 173.4(14) . . . . ?
C19 C14 C13 Y2 118.4(10) . . . . ?
C19 C14 C13 C12 -174.1(9) . . . . ?
C19 C14 C13 C18 0.9(16) . . . . ?
C27 C22 C23 Y3 -115.5(12) . . . . ?
C27 C22 C23 C24 174.2(11) . . . . ?
C27 C22 C23 C28 1.1(17) . . . . ?
C20 C15 C14 Y2 117.8(10) . . . . ?
C20 C15 C14 C13 -174.4(9) . . . . ?
C20 C15 C14 C19 0.5(15) . . . . ?
C20 C15 C11 Y2 -117.0(9) . . . . ?
C20 C15 C11 C12 174.2(9) . . . . ?
C20 C15 C11 C16 -3.0(15) . . . . ?
C17 C12 C13 Y2 -116.4(11) . . . . ?
C17 C12 C13 C14 174.8(10) . . . . ?
C17 C12 C13 C18 -0.3(16) . . . . ?
C17 C12 C11 Y2 116.3(11) . . . . ?
C17 C12 C11 C15 -175.0(10) . . . . ?
C17 C12 C11 C16 2.0(18) . . . . ?
C29 C24 C23 Y3 113.9(13) . . . . ?
C29 C24 C23 C22 -177.4(12) . . . . ?
C29 C24 C23 C28 -7(2) . . . . ?
C29 C24 C25 Y3 -115.0(14) . . . . ?
C29 C24 C25 C21 177.1(12) . . . . ?
C29 C24 C25 C30 1.8(19) . . . . ?
O1 C34 C33 C32 -3.7(17) . . . . ?
C34 O1 C31 C32 -20.6(16) . . . . ?
C34 C33 C32 C31 -8.6(19) . . . . ?
C33 C32 C31 O1 18.0(18) . . . . ?
C31 O1 C34 C33 15.2(16) . . . . ?
C2 C1 C5 Y1 -66.2(6) . . . . ?
C2 C1 C5 C4 -1.6(12) . . . . ?
C2 C1 C5 C10 174.3(13) . . . . ?
C1 C2 C3 Y1 70.2(7) . . . . ?
C1 C2 C3 C4 2.9(18) . . . . ?
C1 C2 C3 C8 -178.2(15) . . . . ?
C1 C5 C4 Y1 -65.9(8) . . . . ?
C1 C5 C4 C3 3.3(19) . . . . ?
C1 C5 C4 C9 173.6(17) . . . . ?
C5 C4 C3 Y1 -71.3(13) . . . . ?
C5 C4 C3 C2 -4(2) . . . . ?
C5 C4 C3 C8 177.2(16) . . . . ?
C3 C2 C1 Y1 -68.9(10) . . . . ?
C3 C2 C1 C5 -0.8(11) . . . . ?
C3 C2 C1 C6 172.4(14) . . . . ?
C9 C4 C3 Y1 118.1(19) . . . . ?
C9 C4 C3 C2 -174.4(17) . . . . ?
C9 C4 C3 C8 7(3) . . . . ?
C10 C5 C4 Y1 118.2(14) . . . . ?
C10 C5 C4 C3 -172.5(14) . . . . ?
C10 C5 C4 C9 -2(3) . . . . ?
C6 C1 C5 Y1 120.8(12) . . . . ?
C6 C1 C5 C4 -174.5(15) . . . . ?
C6 C1 C5 C10 1.4(18) . . . . ?
C7 C2 C1 Y1 113.6(13) . . . . ?
C7 C2 C1 C5 -178.4(14) . . . . ?
C7 C2 C1 C6 -5.2(17) . . . . ?
C7 C2 C3 Y1 -112.3(15) . . . . ?
C7 C2 C3 C4 -179.7(16) . . . . ?
C7 C2 C3 C8 -1(3) . . . . ?
C11A C43 C45 Y1 121.9(19) . . . . ?
C11A C43 C45 C10A 4(3) . . . . ?
C11A C43 C45 C2A -171.8(17) . . . . ?
C11A C43 C44 Y1 -122(2) . . . . ?
C11A C43 C44 C1A 172.3(17) . . . . ?
C11A C43 C44 C12A -1(4) . . . . ?
C43 C45 C2A Y1 -68.2(15) . . . . ?
C43 C45 C2A C14A 177.8(19) . . . . ?
C43 C45 C2A C1A 0(2) . . . . ?
C45 C43 C44 Y1 66.5(16) . . . . ?
C45 C43 C44 C1A 1(3) . . . . ?
C45 C43 C44 C12A -172(2) . . . . ?
C45 C2A C1A Y1 -69.1(13) . . . . ?
C45 C2A C1A C13A 175.9(18) . . . . ?
C45 C2A C1A C44 1(2) . . . . ?
C10A C45 C2A Y1 116(2) . . . . ?
C10A C45 C2A C14A 2(3) . . . . ?
C10A C45 C2A C1A -176.1(19) . . . . ?
C2A C1A C44 Y1 -68.5(13) . . . . ?
C2A C1A C44 C43 -1(3) . . . . ?
C2A C1A C44 C12A 172(2) . . . . ?
C14A C2A C1A Y1 112.9(19) . . . . ?
C14A C2A C1A C13A -2(3) . . . . ?
C14A C2A C1A C44 -177(2) . . . . ?
C13A C1A C44 Y1 117(2) . . . . ?
C13A C1A C44 C43 -176(2) . . . . ?
C13A C1A C44 C12A -3(4) . . . . ?
C44 C43 C45 Y1 -66.8(18) . . . . ?
C44 C43 C45 C10A 175(2) . . . . ?
C44 C43 C45 C2A -1(3) . . . . ?

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

data_mp_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2344958'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl), C42 H69 Cl2 O3 S Y3'
_chemical_formula_sum            'C42 H69 Cl4 O3 S Y3'
_chemical_formula_weight         1062.56
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4185(7)
_cell_length_b                   19.9574(11)
_cell_length_c                   18.7827(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.671(3)
_cell_angle_gamma                90
_cell_volume                     4654.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      73.14
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.155
_exptl_absorpt_correction_T_max  0.1416
_exptl_absorpt_correction_T_min  0.0594
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1311 before and 0.1020 after correction.
The Ratio of minimum to maximum transmission is 0.4195.
The λ/2 correction factor is Not present.
;
_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    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62841
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        52.977
_diffrn_reflns_theta_max         52.977
_diffrn_reflns_theta_min         2.811
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7530
_reflns_number_total             8194
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8194
_refine_ls_number_restraints     771
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0929
_refine_ls_restrained_S_all      1.136
_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)+92.6661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51-C49 = C51-C52 = C49-C55 = C55-C53 = C53-C52
 1.42 with sigma of 0.02
 C51-C1D = C52-C62
 1.5 with sigma of 0.02
 C49-C1C = C55-C1B = C53-C1A
 1.51 with sigma of 0.02
 C51-C1C = C51-C62 = C49-C1B
 2.6 with sigma of 0.04
 C55-C1A = C53-C62
 2.61 with sigma of 0.04
 C51-C55 = C51-C53
 2.29 with sigma of 0.04
 C49-C53 = C55-C52
 2.3 with sigma of 0.04
 C59-C56 \\sim C24-C29
 with sigma of 0.02
 C48-C56 \\sim C25-C29
 with sigma of 0.04
 C57-C56 \\sim C23-C29
 with sigma of 0.04
 C51-C49 \\sim C49-C55 \\sim C55-C53 \\sim C53-C52 \\sim C52-C51
 with sigma of 0.02
 C51-C55 \\sim C49-C53 \\sim C55-C52 \\sim C52-C49 \\sim C51-C53
 with sigma of 0.04
 C51-C1D \\sim C49-C1C \\sim C55-C1B \\sim C53-C1A \\sim C52-C62
 with sigma of 0.02
 C1D-C49 \\sim C1D-C52 \\sim C1C-C51 \\sim C1C-C55 \\sim C1B-C49 \\sim C1B-C53
\\sim C1A-C55 \\sim C1A-C52
 \\sim C62-C53 \\sim C62-C51
 with sigma of 0.04
 C51-C1D \\sim C12-C17
 with sigma of 0.02
 C51-C49 \\sim C12-C11
 with sigma of 0.02
 C49-C55 \\sim C11-C15
 with sigma of 0.02
 C55-C1A \\sim C15-C19
 with sigma of 0.04
 C51-C52 \\sim C12-C13
 with sigma of 0.02
 C49-C1D \\sim C11-C17
 with sigma of 0.04
 C53-C1B \\sim C14-C20
 with sigma of 0.04
 C49-C52 \\sim C11-C13
 with sigma of 0.04
 C53-C52 \\sim C14-C13
 with sigma of 0.02
 C53-C1A \\sim C14-C19
 with sigma of 0.02
 C52-C1A \\sim C13-C19
 with sigma of 0.04
 C52-C62 \\sim C13-C18
 with sigma of 0.02
 C55-C53 \\sim C15-C14
 with sigma of 0.02
 C55-C1B \\sim C15-C20
 with sigma of 0.02
 C49-C1C \\sim C11-C16
 with sigma of 0.02
 C49-C53 \\sim C11-C14
 with sigma of 0.04
 C49-C1B \\sim C11-C20
 with sigma of 0.04
 C55-C52 \\sim C15-C13
 with sigma of 0.04
 C55-C1C \\sim C15-C16
 with sigma of 0.04
 C53-C62 \\sim C14-C18
 with sigma of 0.04
 C52-C1D \\sim C13-C17
 with sigma of 0.04
 C51-C55 \\sim C12-C15
 with sigma of 0.04
 C51-C53 \\sim C12-C14
 with sigma of 0.04
 C51-C62 \\sim C12-C18
 with sigma of 0.04
 C51-C1C \\sim C12-C16
 with sigma of 0.04
 C48-C64 \\sim C25-C30
 with sigma of 0.02
 C68-C57 \\sim C22-C23
 with sigma of 0.02
 C68-C66 \\sim C22-C28
 with sigma of 0.04
 C68-C65 \\sim C22-C27
 with sigma of 0.02
 C59-C66 \\sim C24-C28
 with sigma of 0.04
 C57-C59 \\sim C23-C24
 with sigma of 0.02
 C57-C66 \\sim C23-C28
 with sigma of 0.02
 C68-C59 \\sim C22-C24
 with sigma of 0.04
 C57-C65 \\sim C23-C27
 with sigma of 0.04
 C68-C67 \\sim C22-C26
 with sigma of 0.04
 C44-C48 \\sim C21-C25
 with sigma of 0.02
 C44-C68 \\sim C21-C22
 with sigma of 0.02
 C44-C67 \\sim C21-C26
 with sigma of 0.02
 C59-C64 \\sim C24-C30
 with sigma of 0.04
 C44-C57 \\sim C21-C23
 with sigma of 0.04
 C44-C59 \\sim C21-C24
 with sigma of 0.04
 C44-C64 \\sim C21-C30
 with sigma of 0.04
 C44-C65 \\sim C21-C27
 with sigma of 0.04
 C48-C68 \\sim C25-C22
 with sigma of 0.04
 C48-C57 \\sim C25-C23
 with sigma of 0.04
 C48-C59 \\sim C25-C24
 with sigma of 0.02
 C48-C67 \\sim C25-C26
 with sigma of 0.04
 C60-C58 \\sim C2-C1
 with sigma of 0.02
 C60-C50 \\sim C2-C7
 with sigma of 0.02
 C47-C46 \\sim C5-C9
 with sigma of 0.04
 C45-C50 \\sim C3-C7
 with sigma of 0.04
 C60-C54 \\sim C2-C4
 with sigma of 0.04
 C54-C46 \\sim C4-C9
 with sigma of 0.02
 C47-C60 \\sim C5-C2
 with sigma of 0.04
 C58-C63 \\sim C1-C10
 with sigma of 0.04
 C60-C43 \\sim C2-C8
 with sigma of 0.04
 C45-C54 \\sim C3-C4
 with sigma of 0.02
 C47-C45 \\sim C5-C3
 with sigma of 0.04
 C47-C61 \\sim C5-C6
 with sigma of 0.04
 C45-C58 \\sim C3-C1
 with sigma of 0.04
 C45-C46 \\sim C3-C9
 with sigma of 0.04
 C47-C54 \\sim C5-C4
 with sigma of 0.02
 C47-C58 \\sim C5-C1
 with sigma of 0.02
 C47-C63 \\sim C5-C10
 with sigma of 0.02
 C60-C61 \\sim C2-C6
 with sigma of 0.04
 C45-C60 \\sim C3-C2
 with sigma of 0.02
 C45-C43 \\sim C3-C8
 with sigma of 0.02
 C54-C43 \\sim C4-C8
 with sigma of 0.04
 C58-C61 \\sim C1-C6
 with sigma of 0.02
 C58-C50 \\sim C1-C7
 with sigma of 0.04
 C54-C58 \\sim C4-C1
 with sigma of 0.04
 C54-C63 \\sim C4-C10
 with sigma of 0.04
3. Restrained planarity
 C51, C49, C55, C53, C52, C62, C1A, C1B, C1C, C1D
 with sigma of 0.1
4. Rigid bond restraints
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C51 \\sim C49 \\sim C55 \\sim C53 \\sim C52 \\sim C62 \\sim C1A \\sim C1B \\sim
C1C \\sim C1D: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(Y2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C50) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C1C) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C68) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C22) = Uanis(C68) = Uanis(C23) = Uanis(C57) = Uanis(C24) = Uanis(C59) =
Uanis(C25) = Uanis(C48) = Uanis(C21) = Uanis(C44)
Uanis(C22) = Uanis(C21) = Uanis(C25) = Uanis(C24) = Uanis(C23)
Uanis(C1C) = Uanis(C17) = Uanis(C1D) = Uanis(C18) = Uanis(C62) = Uanis(C19) =
Uanis(C1A) = Uanis(C20) = Uanis(C1B) = Uanis(C16) = Uanis(C49) = Uanis(C12) =
Uanis(C51) = Uanis(C13) = Uanis(C52) = Uanis(C14) = Uanis(C53) = Uanis(C15) =
Uanis(C55) = Uanis(C11)
Uanis(C47) = Uanis(C1) = Uanis(C58) = Uanis(C2) = Uanis(C60) = Uanis(C3) =
Uanis(C45) = Uanis(C4) = Uanis(C54) = Uanis(C5)
Uanis(C6) = Uanis(C63) = Uanis(C61) = Uanis(C7) = Uanis(C50) = Uanis(C8) =
Uanis(C43) = Uanis(C9) = Uanis(C46) = Uanis(C10)
6. Rigid body (RIGU) restrains
 C51, C49, C55, C53, C52, C62, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C14)=Sof(C15)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(H20C)=Sof(C11)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C12)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C13)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=1-FVAR(1)
 Sof(C51)=Sof(C49)=Sof(C55)=Sof(C53)=Sof(C52)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(H62C)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(H1BC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=
 Sof(H1DC)=FVAR(1)
 Sof(C25)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C24)=Sof(C23)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C22)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C21)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=1-FVAR(2)
 Sof(C44)=Sof(C48)=Sof(C68)=Sof(C57)=Sof(C59)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C67)=Sof(H67A)=Sof(H67B)=
 Sof(H67C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=FVAR(2)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C5)=Sof(C4)=Sof(C3)=Sof(C8)=Sof(H8A)=Sof(H8C)=Sof(H8B)=Sof(C2)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C1)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(3)
 Sof(C47)=Sof(C45)=Sof(C60)=Sof(C54)=Sof(C58)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C50)=Sof(H50A)=Sof(H50C)=
 Sof(H50B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C46)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=FVAR(3)
8.a Riding coordinates:
 C56(H56A,H56B,H56C)
8.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C31(H31A,H31B), C34(H34A,H34B), C42(H42A,H42B), C32(H32A,
 H32B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C33(H33A,H33B),
 C35(H35A,H35B), C41(H41A,H41B), C40(H40A,H40B)
8.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C50(H50A,H50C,H50B), C43(H43A,
 H43B,H43C), C46(H46A,H46B,H46C), C62(H62A,H62B,H62C), C1A(H1AA,H1AB,H1AC),
 C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C),
 C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
  C8(H8A,H8C,H8B), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C)
;
_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
Cl4 Cl 0.83327(17) 0.19778(12) 0.69860(11) 0.0310(5) Uani 1 1 d . . . . .
Cl2 Cl 1.10198(18) 0.19776(12) 0.68264(13) 0.0336(5) Uani 1 1 d . . . . .
S1 S 0.97663(19) 0.19397(13) 0.85395(12) 0.0322(5) Uani 1 1 d . . . . .
Cl1 Cl 0.79042(18) 0.06387(12) 0.80410(12) 0.0322(5) Uani 1 1 d . . . . .
Cl3 Cl 0.7924(2) 0.32690(14) 0.81301(14) 0.0445(6) Uani 1 1 d . . . . .
O1 O 0.9165(6) 0.0603(3) 0.6374(4) 0.0377(16) Uani 1 1 d . . . . .
O2 O 0.9170(6) 0.3376(4) 0.6463(4) 0.0425(18) Uani 1 1 d . . . . .
O3 O 0.6042(6) 0.1979(5) 0.7641(4) 0.052(2) Uani 1 1 d . . . . .
C38 C 0.9363(9) 0.3090(7) 0.5761(6) 0.047(3) Uani 1 1 d . . . . .
H38A H 0.962128 0.262282 0.580372 0.057 Uiso 1 1 calc R U . . .
H38B H 0.990804 0.335614 0.550443 0.057 Uiso 1 1 calc R U . . .
C44 C 1.0715(13) -0.0199(8) 0.7379(8) 0.0337(15) Uani 0.690(11) 1 d D U P A 1
C47 C 1.1689(19) 0.3310(11) 0.8129(10) 0.0395(16) Uani 0.569(10) 1 d D U P B 1
C48 C 1.1557(12) 0.0274(8) 0.7266(8) 0.0337(15) Uani 0.690(11) 1 d D . P A 1
C31 C 0.9423(10) 0.0906(6) 0.5691(5) 0.045(3) Uani 1 1 d . . . . .
H31A H 1.000302 0.065284 0.545365 0.054 Uiso 1 1 calc R U . . .
H31B H 0.965956 0.137608 0.575545 0.054 Uiso 1 1 calc R U . . .
C68 C 1.0395(11) -0.0135(8) 0.8093(9) 0.0337(15) Uani 0.690(11) 1 d D U P A 1
C45 C 1.0852(17) 0.4073(10) 0.7438(11) 0.0395(16) Uani 0.569(10) 1 d D U P B 1
C60 C 1.0344(15) 0.4102(10) 0.8128(11) 0.0395(16) Uani 0.569(10) 1 d D U P B 1
C54 C 1.1675(17) 0.3585(12) 0.7465(10) 0.0395(16) Uani 0.569(10) 1 d D U P B 1
C34 C 0.8132(12) 0.0227(7) 0.6281(7) 0.063(4) Uani 1 1 d . . . . .
H34A H 0.821833 -0.024228 0.644301 0.076 Uiso 1 1 calc R U . . .
H34B H 0.755331 0.043978 0.655948 0.076 Uiso 1 1 calc R U . . .
C42 C 0.5651(13) 0.1417(8) 0.7228(8) 0.077(5) Uani 1 1 d . . . . .
H42A H 0.509507 0.117050 0.749566 0.092 Uiso 1 1 calc R U . . .
H42B H 0.624986 0.110508 0.712526 0.092 Uiso 1 1 calc R U . . .
C57 C 1.1020(15) 0.0344(9) 0.8429(7) 0.0337(15) Uani 0.690(11) 1 d D U P A 1
C58 C 1.0921(17) 0.3615(10) 0.8546(10) 0.0395(16) Uani 0.569(10) 1 d D U P B 1
C59 C 1.1752(12) 0.0608(7) 0.7932(10) 0.0337(15) Uani 0.690(11) 1 d D U P A 1
C32 C 0.8407(13) 0.0875(8) 0.5266(7) 0.072(4) Uani 1 1 d . . . . .
H32A H 0.856057 0.085228 0.475029 0.087 Uiso 1 1 calc R U . . .
H32B H 0.795177 0.127188 0.535781 0.087 Uiso 1 1 calc R U . . .
C36 C 0.7798(17) 0.3700(11) 0.5669(10) 0.100(6) Uani 1 1 d . U . . .
H36A H 0.700995 0.362848 0.569285 0.120 Uiso 1 1 calc R U . . .
H36B H 0.793378 0.409323 0.536167 0.120 Uiso 1 1 calc R U . . .
C37 C 0.8315(13) 0.3113(11) 0.5380(7) 0.085(5) Uani 1 1 d . . . . .
H37A H 0.841571 0.315850 0.486051 0.102 Uiso 1 1 calc R U . . .
H37B H 0.788711 0.270489 0.547465 0.102 Uiso 1 1 calc R U . . .
C64 C 1.2224(11) 0.0361(7) 0.6617(9) 0.043(4) Uani 0.690(11) 1 d D . P A 1
H64A H 1.175266 0.038841 0.619630 0.064 Uiso 0.690(11) 1 calc R U P A 1
H64B H 1.271088 -0.002257 0.656968 0.064 Uiso 0.690(11) 1 calc R U P A 1
H64C H 1.264732 0.077378 0.665977 0.064 Uiso 0.690(11) 1 calc R U P A 1
C65 C 0.9573(14) -0.0576(8) 0.8455(10) 0.053(5) Uani 0.690(11) 1 d D U P A 1
H65A H 0.918340 -0.031226 0.880871 0.080 Uiso 0.690(11) 1 calc R U P A 1
H65B H 0.994091 -0.095054 0.869138 0.080 Uiso 0.690(11) 1 calc R U P A 1
H65C H 0.906300 -0.075000 0.809836 0.080 Uiso 0.690(11) 1 calc R U P A 1
C67 C 1.0363(16) -0.0690(8) 0.6825(11) 0.055(5) Uani 0.690(11) 1 d D . P A 1
H67A H 0.972713 -0.093239 0.699066 0.082 Uiso 0.690(11) 1 calc R U P A 1
H67B H 1.094678 -0.100896 0.673715 0.082 Uiso 0.690(11) 1 calc R U P A 1
H67C H 1.018470 -0.045134 0.638333 0.082 Uiso 0.690(11) 1 calc R U P A 1
C39 C 0.5643(12) 0.2570(9) 0.7296(10) 0.085(6) Uani 1 1 d . . . . .
H39A H 0.617933 0.293601 0.733278 0.102 Uiso 1 1 calc R U . . .
H39B H 0.496811 0.272120 0.752160 0.102 Uiso 1 1 calc R U . . .
C33 C 0.7866(13) 0.0248(8) 0.5512(7) 0.075(5) Uani 1 1 d . . . . .
H33A H 0.707812 0.027091 0.543092 0.090 Uiso 1 1 calc R U . . .
H33B H 0.815388 -0.015042 0.526345 0.090 Uiso 1 1 calc R U . . .
C35 C 0.8245(15) 0.3817(10) 0.6388(8) 0.097(7) Uani 1 1 d . . . . .
H35A H 0.846700 0.429061 0.644288 0.116 Uiso 1 1 calc R U . . .
H35B H 0.770168 0.371243 0.675288 0.116 Uiso 1 1 calc R U . . .
C61 C 1.067(2) 0.3509(12) 0.9326(11) 0.060(2) Uani 0.569(10) 1 d D U P B 1
H61A H 0.988769 0.355530 0.939585 0.091 Uiso 0.569(10) 1 calc R U P B 1
H61B H 1.104686 0.384470 0.961481 0.091 Uiso 0.569(10) 1 calc R U P B 1
H61C H 1.089552 0.305965 0.947173 0.091 Uiso 0.569(10) 1 calc R U P B 1
C63 C 1.2456(19) 0.2795(11) 0.8429(13) 0.060(2) Uani 0.569(10) 1 d D U P B 1
H63A H 1.205355 0.246572 0.870662 0.091 Uiso 0.569(10) 1 calc R U P B 1
H63B H 1.298933 0.301666 0.873654 0.091 Uiso 0.569(10) 1 calc R U P B 1
H63C H 1.282281 0.256804 0.803768 0.091 Uiso 0.569(10) 1 calc R U P B 1
C66 C 1.1049(18) 0.0544(11) 0.9214(9) 0.066(6) Uani 0.690(11) 1 d D U P A 1
H66A H 1.103355 0.103334 0.925387 0.099 Uiso 0.690(11) 1 calc R U P A 1
H66B H 1.170942 0.037180 0.943852 0.099 Uiso 0.690(11) 1 calc R U P A 1
H66C H 1.042154 0.035451 0.945402 0.099 Uiso 0.690(11) 1 calc R U P A 1
C50 C 0.9495(18) 0.4601(11) 0.8364(13) 0.060(2) Uani 0.569(10) 1 d D U P B 1
H50A H 0.886699 0.457308 0.804474 0.091 Uiso 0.569(10) 1 calc R U P B 1
H50C H 0.979327 0.505516 0.834949 0.091 Uiso 0.569(10) 1 calc R U P B 1
H50B H 0.927682 0.449575 0.885152 0.091 Uiso 0.569(10) 1 calc R U P B 1
C56 C 1.2652(13) 0.1107(9) 0.8081(11) 0.054(5) Uani 0.690(11) 1 d D U P A 1
H56A H 1.291365 0.129277 0.763209 0.081 Uiso 0.690(11) 1 d R U P A 1
H56B H 1.324545 0.088227 0.833269 0.081 Uiso 0.690(11) 1 d R U P A 1
H56C H 1.237245 0.147017 0.837789 0.081 Uiso 0.690(11) 1 d R U P A 1
C43 C 1.059(2) 0.4567(11) 0.6849(12) 0.060(2) Uani 0.569(10) 1 d D U P B 1
H43A H 1.071023 0.435333 0.638639 0.091 Uiso 0.569(10) 1 calc R U P B 1
H43B H 1.106475 0.495886 0.689613 0.091 Uiso 0.569(10) 1 calc R U P B 1
H43C H 0.984078 0.470784 0.688331 0.091 Uiso 0.569(10) 1 calc R U P B 1
C46 C 1.2467(19) 0.3462(12) 0.6869(13) 0.060(2) Uani 0.569(10) 1 d D U P B 1
H46A H 1.286600 0.304738 0.696370 0.091 Uiso 0.569(10) 1 calc R U P B 1
H46B H 1.297266 0.383828 0.684304 0.091 Uiso 0.569(10) 1 calc R U P B 1
H46C H 1.207415 0.342146 0.641545 0.091 Uiso 0.569(10) 1 calc R U P B 1
C41 C 0.519(2) 0.1681(11) 0.6561(10) 0.135(10) Uani 1 1 d . U . . .
H41A H 0.550909 0.144873 0.614723 0.162 Uiso 1 1 calc R U . . .
H41B H 0.440185 0.161104 0.654705 0.162 Uiso 1 1 calc R U . . .
C40 C 0.544(2) 0.2394(12) 0.6538(12) 0.120(7) Uani 1 1 d . U . . .
H40A H 0.482749 0.265287 0.633908 0.144 Uiso 1 1 calc R U . . .
H40B H 0.608602 0.247941 0.624746 0.144 Uiso 1 1 calc R U . . .
C51 C 0.6057(10) 0.1621(6) 0.9320(9) 0.0445(12) Uani 0.580(7) 1 d D U P C 1
C49 C 0.6952(10) 0.1247(6) 0.9584(7) 0.0445(12) Uani 0.580(7) 1 d D U P C 1
C55 C 0.7720(10) 0.1707(6) 0.9859(7) 0.0445(12) Uani 0.580(7) 1 d D U P C 1
C53 C 0.7323(11) 0.2368(6) 0.9757(10) 0.0445(12) Uani 0.580(7) 1 d D U P C 1
C52 C 0.6298(11) 0.2311(6) 0.9416(10) 0.0445(12) Uani 0.580(7) 1 d D U P C 1
C62 C 0.5540(14) 0.2881(8) 0.9266(9) 0.0445(12) Uani 0.580(7) 1 d D U P C 1
H62A H 0.582572 0.315751 0.888055 0.067 Uiso 0.580(7) 1 calc R U P C 1
H62B H 0.546514 0.315521 0.969575 0.067 Uiso 0.580(7) 1 calc R U P C 1
H62C H 0.483374 0.270345 0.912404 0.067 Uiso 0.580(7) 1 calc R U P C 1
C1A C 0.7814(14) 0.3012(7) 1.0025(9) 0.0445(12) Uani 0.580(7) 1 d D U P C 1
H1AA H 0.859910 0.296692 1.004587 0.067 Uiso 0.580(7) 1 calc R U P C 1
H1AB H 0.754311 0.310932 1.050209 0.067 Uiso 0.580(7) 1 calc R U P C 1
H1AC H 0.761758 0.337888 0.970173 0.067 Uiso 0.580(7) 1 calc R U P C 1
C1B C 0.8770(12) 0.1521(10) 1.0215(9) 0.0445(12) Uani 0.580(7) 1 d D U P C 1
H1BA H 0.907131 0.112491 0.998183 0.067 Uiso 0.580(7) 1 calc R U P C 1
H1BB H 0.864684 0.142209 1.071847 0.067 Uiso 0.580(7) 1 calc R U P C 1
H1BC H 0.927718 0.189541 1.017621 0.067 Uiso 0.580(7) 1 calc R U P C 1
C1C C 0.6935(16) 0.0490(6) 0.9620(9) 0.0445(12) Uani 0.580(7) 1 d D U P C 1
H1CA H 0.668160 0.030922 0.916261 0.067 Uiso 0.580(7) 1 calc R U P C 1
H1CB H 0.644999 0.034592 0.999806 0.067 Uiso 0.580(7) 1 calc R U P C 1
H1CC H 0.766362 0.032391 0.972175 0.067 Uiso 0.580(7) 1 calc R U P C 1
C1D C 0.5035(12) 0.1333(9) 0.9007(9) 0.0445(12) Uani 0.580(7) 1 d D U P C 1
H1DA H 0.465910 0.167825 0.872895 0.067 Uiso 0.580(7) 1 calc R U P C 1
H1DB H 0.456971 0.117896 0.939234 0.067 Uiso 0.580(7) 1 calc R U P C 1
H1DC H 0.521052 0.095426 0.869768 0.067 Uiso 0.580(7) 1 calc R U P C 1
C19 C 0.672(2) 0.3362(9) 0.9688(13) 0.0445(12) Uani 0.420(7) 1 d D U P C 2
H19A H 0.643108 0.345304 1.016248 0.067 Uiso 0.420(7) 1 calc R U P C 2
H19B H 0.623791 0.356190 0.932656 0.067 Uiso 0.420(7) 1 calc R U P C 2
H19C H 0.743652 0.355718 0.964886 0.067 Uiso 0.420(7) 1 calc R U P C 2
C14 C 0.6777(14) 0.2616(8) 0.9572(13) 0.0445(12) Uani 0.420(7) 1 d D . P C 2
C15 C 0.7605(15) 0.2183(8) 0.9812(14) 0.0445(12) Uani 0.420(7) 1 d D U P C 2
C20 C 0.8592(16) 0.2413(12) 1.0210(12) 0.0445(12) Uani 0.420(7) 1 d D U P C 2
H20A H 0.892571 0.278420 0.995237 0.067 Uiso 0.420(7) 1 calc R U P C 2
H20B H 0.910396 0.204088 1.025083 0.067 Uiso 0.420(7) 1 calc R U P C 2
H20C H 0.838982 0.256337 1.068671 0.067 Uiso 0.420(7) 1 calc R U P C 2
C11 C 0.7283(15) 0.1507(8) 0.9700(13) 0.0445(12) Uani 0.420(7) 1 d D U P C 2
C16 C 0.7855(19) 0.0879(10) 0.9923(13) 0.0445(12) Uani 0.420(7) 1 d D U P C 2
H16A H 0.863161 0.096277 0.994756 0.067 Uiso 0.420(7) 1 calc R U P C 2
H16B H 0.770542 0.052414 0.957461 0.067 Uiso 0.420(7) 1 calc R U P C 2
H16C H 0.760045 0.073869 1.039182 0.067 Uiso 0.420(7) 1 calc R U P C 2
C12 C 0.6246(16) 0.1533(8) 0.9361(16) 0.0445(12) Uani 0.420(7) 1 d D . P C 2
C17 C 0.5526(18) 0.0957(10) 0.9167(13) 0.0445(12) Uani 0.420(7) 1 d D . P C 2
H17A H 0.551947 0.089654 0.864942 0.067 Uiso 0.420(7) 1 calc R U P C 2
H17B H 0.479322 0.105001 0.932851 0.067 Uiso 0.420(7) 1 calc R U P C 2
H17C H 0.579409 0.054811 0.939715 0.067 Uiso 0.420(7) 1 calc R U P C 2
C13 C 0.5937(15) 0.2215(8) 0.9294(14) 0.0445(12) Uani 0.420(7) 1 d D . P C 2
C18 C 0.4890(16) 0.2489(13) 0.8999(13) 0.0445(12) Uani 0.420(7) 1 d D . P C 2
H18A H 0.449809 0.271666 0.937893 0.067 Uiso 0.420(7) 1 calc R U P C 2
H18B H 0.445094 0.211938 0.881092 0.067 Uiso 0.420(7) 1 calc R U P C 2
H18C H 0.503954 0.280759 0.861600 0.067 Uiso 0.420(7) 1 calc R U P C 2
Y2 Y 0.76175(7) 0.19453(5) 0.84302(5) 0.0343(2) Uani 1 1 d . U . . .
Y3 Y 0.98534(6) 0.10092(4) 0.75013(4) 0.0264(2) Uani 1 1 d . . . . .
C25 C 1.177(2) 0.0396(15) 0.7494(15) 0.0337(15) Uani 0.310(11) 1 d D U P A 2
C29 C 1.220(3) 0.0957(17) 0.871(2) 0.057(11) Uani 0.310(11) 1 d D U P A 2
H29A H 1.271801 0.121014 0.842566 0.086 Uiso 0.310(11) 1 calc R U P A 2
H29B H 1.259708 0.068740 0.906586 0.086 Uiso 0.310(11) 1 calc R U P A 2
H29C H 1.172248 0.126823 0.895550 0.086 Uiso 0.310(11) 1 calc R U P A 2
C24 C 1.155(2) 0.0499(15) 0.8232(15) 0.0337(15) Uani 0.310(11) 1 d D U P A 2
C23 C 1.065(3) 0.0096(18) 0.8403(12) 0.0337(15) Uani 0.310(11) 1 d D U P A 2
C28 C 1.022(4) 0.010(2) 0.9162(16) 0.069(12) Uani 0.310(11) 1 d D U P A 2
H28A H 1.042618 0.052158 0.939790 0.103 Uiso 0.310(11) 1 calc R U P A 2
H28B H 1.051748 -0.027778 0.942846 0.103 Uiso 0.310(11) 1 calc R U P A 2
H28C H 0.943045 0.006728 0.914611 0.103 Uiso 0.310(11) 1 calc R U P A 2
C22 C 1.038(2) -0.0280(15) 0.7816(17) 0.0337(15) Uani 0.310(11) 1 d D U P A 2
C27 C 0.956(4) -0.084(2) 0.782(3) 0.076(14) Uani 0.310(11) 1 d D U P A 2
H27A H 0.942141 -0.097692 0.831433 0.114 Uiso 0.310(11) 1 calc R U P A 2
H27B H 0.983852 -0.122738 0.755659 0.114 Uiso 0.310(11) 1 calc R U P A 2
H27C H 0.888684 -0.068862 0.759801 0.114 Uiso 0.310(11) 1 calc R U P A 2
C21 C 1.105(3) -0.0114(15) 0.7245(12) 0.0337(15) Uani 0.310(11) 1 d D U P A 2
C26 C 1.114(4) -0.043(2) 0.6529(17) 0.078(14) Uani 0.310(11) 1 d D U P A 2
H26A H 1.043510 -0.059246 0.637559 0.117 Uiso 0.310(11) 1 calc R U P A 2
H26B H 1.165513 -0.079807 0.655124 0.117 Uiso 0.310(11) 1 calc R U P A 2
H26C H 1.139522 -0.008991 0.618836 0.117 Uiso 0.310(11) 1 calc R U P A 2
C30 C 1.275(3) 0.066(2) 0.712(2) 0.067(12) Uani 0.310(11) 1 d D U P A 2
H30A H 1.253137 0.086962 0.667325 0.101 Uiso 0.310(11) 1 calc R U P A 2
H30B H 1.324197 0.028476 0.702380 0.101 Uiso 0.310(11) 1 calc R U P A 2
H30C H 1.311697 0.098662 0.742652 0.101 Uiso 0.310(11) 1 calc R U P A 2
C9 C 1.126(3) 0.4304(15) 0.6586(14) 0.060(2) Uani 0.431(10) 1 d D . P B 2
H9A H 1.166149 0.472530 0.660754 0.091 Uiso 0.431(10) 1 calc R U P B 2
H9B H 1.051966 0.439279 0.642187 0.091 Uiso 0.431(10) 1 calc R U P B 2
H9C H 1.160764 0.399593 0.625487 0.091 Uiso 0.431(10) 1 calc R U P B 2
C10 C 1.276(2) 0.3166(15) 0.7218(17) 0.060(2) Uani 0.431(10) 1 d D . P B 2
H10A H 1.295605 0.274638 0.745714 0.091 Uiso 0.431(10) 1 calc R U P B 2
H10B H 1.338404 0.346567 0.721192 0.091 Uiso 0.431(10) 1 calc R U P B 2
H10C H 1.252474 0.307078 0.672866 0.091 Uiso 0.431(10) 1 calc R U P B 2
C5 C 1.186(2) 0.3497(15) 0.7613(13) 0.0395(16) Uani 0.431(10) 1 d D . P B 2
C4 C 1.123(2) 0.3989(13) 0.7323(12) 0.0395(16) Uani 0.431(10) 1 d D . P B 2
C3 C 1.047(2) 0.4186(12) 0.7828(14) 0.0395(16) Uani 0.431(10) 1 d D . P B 2
C8 C 0.966(2) 0.4754(13) 0.7822(17) 0.060(2) Uani 0.431(10) 1 d D . P B 2
H8A H 0.947356 0.487055 0.732824 0.091 Uiso 0.431(10) 1 calc R U P B 2
H8C H 0.997027 0.514479 0.806229 0.091 Uiso 0.431(10) 1 calc R U P B 2
H8B H 0.900598 0.461299 0.806993 0.091 Uiso 0.431(10) 1 calc R U P B 2
C2 C 1.066(2) 0.3794(13) 0.8469(12) 0.0395(16) Uani 0.431(10) 1 d D . P B 2
C7 C 1.014(2) 0.3940(15) 0.9183(14) 0.060(2) Uani 0.431(10) 1 d D . P B 2
H7A H 0.937038 0.404131 0.910804 0.091 Uiso 0.431(10) 1 calc R U P B 2
H7B H 1.049252 0.432542 0.940733 0.091 Uiso 0.431(10) 1 calc R U P B 2
H7C H 1.020875 0.354766 0.949348 0.091 Uiso 0.431(10) 1 calc R U P B 2
C1 C 1.156(2) 0.3372(15) 0.8305(12) 0.0395(16) Uani 0.431(10) 1 d D . P B 2
C6 C 1.206(2) 0.2920(14) 0.8866(16) 0.060(2) Uani 0.431(10) 1 d D . P B 2
H6A H 1.149253 0.272042 0.915437 0.091 Uiso 0.431(10) 1 calc R U P B 2
H6B H 1.254423 0.318376 0.917363 0.091 Uiso 0.431(10) 1 calc R U P B 2
H6C H 1.247252 0.256436 0.863404 0.091 Uiso 0.431(10) 1 calc R U P B 2
Y1 Y 0.98660(7) 0.29172(4) 0.75594(4) 0.0306(2) Uani 1 1 d . . . . .


_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
Cl4 Y2 2.865(2) . ?
Cl4 Y3 2.863(2) . ?
Cl4 Y1 2.873(3) . ?
Cl2 Y3 2.736(2) . ?
Cl2 Y1 2.741(2) . ?
S1 Y2 2.674(3) . ?
S1 Y3 2.696(3) . ?
S1 Y1 2.686(3) . ?
Cl1 Y2 2.733(3) . ?
Cl1 Y3 2.737(2) . ?
Cl3 Y2 2.729(3) . ?
Cl3 Y1 2.742(3) . ?
O1 C31 1.457(12) . ?
O1 C34 1.495(13) . ?
O1 Y3 2.415(7) . ?
O2 C38 1.458(13) . ?
O2 C35 1.453(16) . ?
O2 Y1 2.405(7) . ?
O3 C42 1.444(18) . ?
O3 C39 1.432(18) . ?
O3 Y2 2.442(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.478(19) . ?
C44 C48 1.428(19) . ?
C44 C68 1.409(19) . ?
C44 C67 1.491(19) . ?
C44 Y3 2.650(16) . ?
C47 C54 1.36(3) . ?
C47 C58 1.38(3) . ?
C47 C63 1.51(3) . ?
C47 Y1 2.61(3) . ?
C48 C59 1.44(2) . ?
C48 C64 1.491(19) . ?
C48 Y3 2.616(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.486(18) . ?
C68 C57 1.38(2) . ?
C68 C65 1.51(2) . ?
C68 Y3 2.625(15) . ?
C45 C60 1.45(2) . ?
C45 C54 1.41(2) . ?
C45 C43 1.51(3) . ?
C45 Y1 2.62(2) . ?
C60 C58 1.44(2) . ?
C60 C50 1.52(3) . ?
C60 Y1 2.66(2) . ?
C54 C46 1.52(3) . ?
C54 Y1 2.62(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.478(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.469(19) . ?
C57 C59 1.41(2) . ?
C57 C66 1.53(2) . ?
C57 Y3 2.615(15) . ?
C58 C61 1.52(3) . ?
C58 Y1 2.65(2) . ?
C59 C56 1.521(19) . ?
C59 Y3 2.610(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.496(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.44(2) . ?
C36 C35 1.47(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.49(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50B 0.9800 . ?
C56 H56A 0.9799 . ?
C56 H56B 0.9796 . ?
C56 H56C 0.9804 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.46(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C51 C49 1.423(10) . ?
C51 C52 1.419(10) . ?
C51 C1D 1.506(11) . ?
C51 Y2 2.654(16) . ?
C49 C55 1.417(10) . ?
C49 C1C 1.513(11) . ?
C49 Y2 2.714(13) . ?
C55 C53 1.421(10) . ?
C55 C1B 1.505(11) . ?
C55 Y2 2.728(14) . ?
C53 C52 1.422(10) . ?
C53 C1A 1.506(11) . ?
C53 Y2 2.660(18) . ?
C52 C62 1.503(11) . ?
C52 Y2 2.592(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C14 1.507(14) . ?
C14 C15 1.413(13) . ?
C14 C13 1.409(13) . ?
C14 Y2 2.74(2) . ?
C15 C20 1.500(14) . ?
C15 C11 1.422(13) . ?
C15 Y2 2.64(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 C16 1.497(14) . ?
C11 C12 1.432(13) . ?
C11 Y2 2.58(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 C17 1.499(14) . ?
C12 C13 1.419(13) . ?
C12 Y2 2.59(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 C18 1.510(14) . ?
C13 Y2 2.71(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Y3 C25 2.68(3) . ?
Y3 C24 2.70(3) . ?
Y3 C23 2.67(3) . ?
Y3 C22 2.72(3) . ?
C25 C24 1.43(2) . ?
C25 C21 1.43(2) . ?
C25 C30 1.50(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C24 1.51(2) . ?
C24 C23 1.41(3) . ?
C23 C28 1.53(2) . ?
C23 C22 1.37(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 C27 1.52(2) . ?
C22 C21 1.41(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C21 C26 1.49(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C4 1.52(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C5 1.50(3) . ?
C5 C4 1.36(3) . ?
C5 C1 1.38(3) . ?
C5 Y1 2.73(3) . ?
C4 C3 1.41(3) . ?
C4 Y1 2.77(3) . ?
C3 C8 1.51(3) . ?
C3 C2 1.45(2) . ?
C3 Y1 2.69(3) . ?
C8 H8A 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8B 0.9800 . ?
C2 C7 1.52(3) . ?
C2 C1 1.44(3) . ?
C2 Y1 2.63(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 C6 1.51(3) . ?
C1 Y1 2.67(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
Y2 Cl4 Y1 82.60(6) . . ?
Y3 Cl4 Y2 82.83(6) . . ?
Y3 Cl4 Y1 83.24(6) . . ?
Y3 Cl2 Y1 88.16(7) . . ?
Y2 S1 Y3 89.76(8) . . ?
Y2 S1 Y1 89.90(8) . . ?
Y1 S1 Y3 90.11(7) . . ?
Y2 Cl1 Y3 87.70(7) . . ?
Y2 Cl3 Y1 87.61(8) . . ?
C31 O1 C34 107.6(8) . . ?
C31 O1 Y3 123.6(6) . . ?
C34 O1 Y3 124.5(6) . . ?
C38 O2 Y1 124.4(6) . . ?
C35 O2 C38 106.6(9) . . ?
C35 O2 Y1 126.1(7) . . ?
C42 O3 Y2 124.5(8) . . ?
C39 O3 C42 106.6(10) . . ?
C39 O3 Y2 124.6(8) . . ?
O2 C38 H38A 110.6 . . ?
O2 C38 H38B 110.6 . . ?
O2 C38 C37 105.8(10) . . ?
H38A C38 H38B 108.7 . . ?
C37 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
C48 C44 C67 122.7(16) . . ?
C48 C44 Y3 73.0(9) . . ?
C68 C44 C48 107.3(12) . . ?
C68 C44 C67 129.8(16) . . ?
C68 C44 Y3 73.5(9) . . ?
C67 C44 Y3 122.9(11) . . ?
C54 C47 C58 110(2) . . ?
C54 C47 C63 128(2) . . ?
C54 C47 Y1 75.2(14) . . ?
C58 C47 C63 121.7(19) . . ?
C58 C47 Y1 76.4(14) . . ?
C63 C47 Y1 119.3(16) . . ?
C44 C48 C59 107.1(12) . . ?
C44 C48 C64 127.8(15) . . ?
C44 C48 Y3 75.6(9) . . ?
C59 C48 C64 124.7(15) . . ?
C59 C48 Y3 73.8(8) . . ?
C64 C48 Y3 122.1(10) . . ?
O1 C31 H31A 110.7 . . ?
O1 C31 H31B 110.7 . . ?
O1 C31 C32 105.1(10) . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 H31A 110.7 . . ?
C32 C31 H31B 110.7 . . ?
C44 C68 C65 125.0(17) . . ?
C44 C68 Y3 75.5(9) . . ?
C57 C68 C44 109.5(12) . . ?
C57 C68 C65 125.2(17) . . ?
C57 C68 Y3 74.4(9) . . ?
C65 C68 Y3 121.6(10) . . ?
C60 C45 C43 122(2) . . ?
C60 C45 Y1 75.4(11) . . ?
C54 C45 C60 108.5(17) . . ?
C54 C45 C43 128(2) . . ?
C54 C45 Y1 74.2(13) . . ?
C43 C45 Y1 122.8(14) . . ?
C45 C60 C50 127(2) . . ?
C45 C60 Y1 72.7(11) . . ?
C58 C60 C45 104.1(17) . . ?
C58 C60 C50 129(2) . . ?
C58 C60 Y1 74.1(12) . . ?
C50 C60 Y1 123.2(14) . . ?
C47 C54 C45 108(2) . . ?
C47 C54 C46 127(2) . . ?
C47 C54 Y1 74.6(15) . . ?
C45 C54 C46 124(2) . . ?
C45 C54 Y1 74.5(12) . . ?
C46 C54 Y1 122.1(15) . . ?
O1 C34 H34A 110.5 . . ?
O1 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
C33 C34 O1 106.3(10) . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
O3 C42 H42A 110.2 . . ?
O3 C42 H42B 110.2 . . ?
O3 C42 C41 107.8(13) . . ?
H42A C42 H42B 108.5 . . ?
C41 C42 H42A 110.2 . . ?
C41 C42 H42B 110.2 . . ?
C68 C57 C59 108.7(12) . . ?
C68 C57 C66 128.9(18) . . ?
C68 C57 Y3 75.1(9) . . ?
C59 C57 C66 122.2(18) . . ?
C59 C57 Y3 74.1(8) . . ?
C66 C57 Y3 121.1(11) . . ?
C47 C58 C60 109(2) . . ?
C47 C58 C61 130(2) . . ?
C47 C58 Y1 73.2(14) . . ?
C60 C58 C61 121.0(19) . . ?
C60 C58 Y1 74.6(12) . . ?
C61 C58 Y1 119.6(14) . . ?
C48 C59 C56 125.5(17) . . ?
C48 C59 Y3 74.3(8) . . ?
C57 C59 C48 107.4(12) . . ?
C57 C59 C56 126.9(17) . . ?
C57 C59 Y3 74.5(8) . . ?
C56 C59 Y3 121.0(11) . . ?
C31 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C31 C32 C33 104.5(12) . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
C37 C36 C35 107.9(15) . . ?
C35 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
C38 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C36 C37 C38 103.7(15) . . ?
C36 C37 H37A 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C48 C64 H64A 109.5 . . ?
C48 C64 H64B 109.5 . . ?
C48 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C68 C65 H65A 109.5 . . ?
C68 C65 H65B 109.5 . . ?
C68 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C44 C67 H67A 109.5 . . ?
C44 C67 H67B 109.5 . . ?
C44 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O3 C39 H39A 110.3 . . ?
O3 C39 H39B 110.3 . . ?
O3 C39 C40 106.9(14) . . ?
H39A C39 H39B 108.6 . . ?
C40 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
C34 C33 C32 103.3(11) . . ?
C34 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
O2 C35 C36 106.4(13) . . ?
O2 C35 H35A 110.4 . . ?
O2 C35 H35B 110.4 . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C47 C63 H63A 109.5 . . ?
C47 C63 H63B 109.5 . . ?
C47 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C66 H66A 109.5 . . ?
C57 C66 H66B 109.5 . . ?
C57 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C60 C50 H50A 109.5 . . ?
C60 C50 H50C 109.5 . . ?
C60 C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50C C50 H50B 109.5 . . ?
C59 C56 H56A 109.9 . . ?
C59 C56 H56B 109.6 . . ?
C59 C56 H56C 108.9 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C45 C43 H43A 109.5 . . ?
C45 C43 H43B 109.5 . . ?
C45 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C54 C46 H46A 109.5 . . ?
C54 C46 H46B 109.5 . . ?
C54 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
C40 C41 C42 107.1(17) . . ?
C40 C41 H41A 110.3 . . ?
C40 C41 H41B 110.3 . . ?
C39 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
C41 C40 C39 103.7(18) . . ?
C41 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C49 C51 C1D 125.9(11) . . ?
C49 C51 Y2 77.0(6) . . ?
C52 C51 C49 107.5(9) . . ?
C52 C51 C1D 126.5(11) . . ?
C52 C51 Y2 71.9(9) . . ?
C1D C51 Y2 117.8(10) . . ?
C51 C49 C1C 121.9(11) . . ?
C51 C49 Y2 72.3(6) . . ?
C55 C49 C51 107.9(9) . . ?
C55 C49 C1C 129.8(11) . . ?
C55 C49 Y2 75.4(6) . . ?
C1C C49 Y2 123.5(9) . . ?
C49 C55 C53 108.7(8) . . ?
C49 C55 C1B 125.4(11) . . ?
C49 C55 Y2 74.4(6) . . ?
C53 C55 C1B 125.9(11) . . ?
C53 C55 Y2 72.1(8) . . ?
C1B C55 Y2 120.7(9) . . ?
C55 C53 C52 107.1(8) . . ?
C55 C53 C1A 127.5(11) . . ?
C55 C53 Y2 77.4(8) . . ?
C52 C53 C1A 125.1(11) . . ?
C52 C53 Y2 71.7(10) . . ?
C1A C53 Y2 121.6(12) . . ?
C51 C52 C53 108.8(8) . . ?
C51 C52 C62 125.5(11) . . ?
C51 C52 Y2 76.7(9) . . ?
C53 C52 C62 125.4(11) . . ?
C53 C52 Y2 76.9(10) . . ?
C62 C52 Y2 118.6(12) . . ?
C52 C62 H62A 109.5 . . ?
C52 C62 H62B 109.5 . . ?
C52 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C53 C1A H1AA 109.5 . . ?
C53 C1A H1AB 109.5 . . ?
C53 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C55 C1B H1BA 109.5 . . ?
C55 C1B H1BB 109.5 . . ?
C55 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C49 C1C H1CA 109.5 . . ?
C49 C1C H1CB 109.5 . . ?
C49 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C51 C1D H1DA 109.5 . . ?
C51 C1D H1DB 109.5 . . ?
C51 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
C19 C14 Y2 128.0(16) . . ?
C15 C14 C19 126.6(14) . . ?
C15 C14 Y2 70.7(13) . . ?
C13 C14 C19 125.1(14) . . ?
C13 C14 C15 107.7(11) . . ?
C13 C14 Y2 73.8(13) . . ?
C14 C15 C20 124.0(13) . . ?
C14 C15 C11 109.4(11) . . ?
C14 C15 Y2 79.0(13) . . ?
C20 C15 Y2 122.1(17) . . ?
C11 C15 C20 126.1(13) . . ?
C11 C15 Y2 71.9(14) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C11 C16 128.5(14) . . ?
C15 C11 C12 106.2(10) . . ?
C15 C11 Y2 76.5(14) . . ?
C16 C11 Y2 117.5(16) . . ?
C12 C11 C16 125.2(14) . . ?
C12 C11 Y2 74.3(15) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 C17 127.6(14) . . ?
C11 C12 Y2 73.6(14) . . ?
C17 C12 Y2 118.4(18) . . ?
C13 C12 C11 108.4(11) . . ?
C13 C12 C17 123.7(13) . . ?
C13 C12 Y2 79.3(15) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C13 C12 108.3(11) . . ?
C14 C13 C18 124.2(13) . . ?
C14 C13 Y2 76.3(13) . . ?
C12 C13 C18 127.6(14) . . ?
C12 C13 Y2 69.7(15) . . ?
C18 C13 Y2 121.2(17) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 Y2 Cl3 83.02(8) . . ?
S1 Y2 C49 104.5(3) . . ?
S1 Y2 C55 83.6(3) . . ?
S1 Y2 C13 136.8(4) . . ?
O3 Y2 S1 146.99(19) . . ?
O3 Y2 Cl3 87.8(2) . . ?
O3 Y2 C51 78.6(3) . . ?
O3 Y2 C49 104.4(3) . . ?
O3 Y2 C55 129.1(3) . . ?
O3 Y2 C53 116.2(3) . . ?
O3 Y2 C52 85.3(3) . . ?
O3 Y2 C15 125.3(4) . . ?
O3 Y2 C11 115.7(4) . . ?
O3 Y2 C12 83.7(4) . . ?
O3 Y2 C13 75.0(4) . . ?
C51 Y2 S1 133.3(3) . . ?
C51 Y2 Cl3 118.1(3) . . ?
C51 Y2 C49 30.7(3) . . ?
C51 Y2 C55 50.5(3) . . ?
C51 Y2 C53 51.5(4) . . ?
C49 Y2 Cl3 134.9(3) . . ?
C49 Y2 C55 30.2(2) . . ?
C55 Y2 Cl3 111.5(3) . . ?
C53 Y2 S1 94.4(3) . . ?
C53 Y2 Cl3 84.7(3) . . ?
C53 Y2 C49 50.8(4) . . ?
C53 Y2 C55 30.6(2) . . ?
C52 Y2 S1 125.8(3) . . ?
C52 Y2 Cl3 88.1(3) . . ?
C52 Y2 C51 31.4(3) . . ?
C52 Y2 C49 51.1(4) . . ?
C52 Y2 C55 50.8(4) . . ?
C52 Y2 C53 31.4(3) . . ?
C15 Y2 S1 86.7(4) . . ?
C15 Y2 Cl3 91.8(4) . . ?
C15 Y2 C13 50.4(5) . . ?
C11 Y2 S1 95.7(4) . . ?
C11 Y2 Cl3 123.0(4) . . ?
C11 Y2 C15 31.6(4) . . ?
C11 Y2 C12 32.2(4) . . ?
C11 Y2 C13 51.8(5) . . ?
C12 Y2 S1 127.6(4) . . ?
C12 Y2 Cl3 122.8(4) . . ?
C12 Y2 C15 51.8(6) . . ?
C12 Y2 C13 31.0(4) . . ?
C13 Y2 Cl3 92.4(4) . . ?
S1 Y3 Cl2 82.79(8) . . ?
S1 Y3 C24 86.0(5) . . ?
S1 Y3 C22 120.4(7) . . ?
O1 Y3 Cl2 90.84(17) . . ?
O1 Y3 S1 148.07(19) . . ?
O1 Y3 C44 76.0(3) . . ?
O1 Y3 C48 86.7(4) . . ?
O1 Y3 C68 99.6(5) . . ?
O1 Y3 C57 127.0(4) . . ?
O1 Y3 C59 118.6(4) . . ?
O1 Y3 C25 98.5(7) . . ?
O1 Y3 C24 125.8(6) . . ?
O1 Y3 C23 116.9(7) . . ?
O1 Y3 C22 87.4(7) . . ?
C44 Y3 Cl2 112.7(4) . . ?
C44 Y3 S1 135.2(3) . . ?
C48 Y3 Cl2 83.3(3) . . ?
C48 Y3 S1 123.2(4) . . ?
C48 Y3 C44 31.5(4) . . ?
C48 Y3 C68 51.7(4) . . ?
C68 Y3 Cl2 132.6(3) . . ?
C68 Y3 S1 107.8(4) . . ?
C68 Y3 C44 31.0(4) . . ?
C57 Y3 Cl2 112.0(5) . . ?
C57 Y3 S1 83.9(3) . . ?
C57 Y3 C44 51.3(4) . . ?
C57 Y3 C48 52.1(4) . . ?
C57 Y3 C68 30.5(5) . . ?
C59 Y3 Cl2 83.1(4) . . ?
C59 Y3 S1 91.8(3) . . ?
C59 Y3 C44 51.9(4) . . ?
C59 Y3 C48 31.9(4) . . ?
C59 Y3 C68 51.3(4) . . ?
C59 Y3 C57 31.4(5) . . ?
C25 Y3 Cl2 81.0(5) . . ?
C25 Y3 S1 111.2(6) . . ?
C25 Y3 C24 30.9(6) . . ?
C25 Y3 C22 50.0(7) . . ?
C24 Y3 Cl2 95.1(7) . . ?
C24 Y3 C22 49.3(7) . . ?
C23 Y3 Cl2 125.5(7) . . ?
C23 Y3 S1 91.6(6) . . ?
C23 Y3 C25 50.8(7) . . ?
C23 Y3 C24 30.5(6) . . ?
C23 Y3 C22 29.5(6) . . ?
C22 Y3 Cl2 129.9(5) . . ?
C24 C25 Y3 75.2(17) . . ?
C24 C25 C30 125(3) . . ?
C21 C25 Y3 76.9(18) . . ?
C21 C25 C24 106.8(16) . . ?
C21 C25 C30 127(3) . . ?
C30 C25 Y3 125(2) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
C25 C24 Y3 73.9(18) . . ?
C25 C24 C29 124(3) . . ?
C29 C24 Y3 119(2) . . ?
C23 C24 Y3 73.7(17) . . ?
C23 C24 C25 107.7(16) . . ?
C23 C24 C29 129(3) . . ?
C24 C23 Y3 75.8(18) . . ?
C24 C23 C28 120(3) . . ?
C28 C23 Y3 117(2) . . ?
C22 C23 Y3 77.2(18) . . ?
C22 C23 C24 108.3(16) . . ?
C22 C23 C28 132(3) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C22 Y3 73.3(18) . . ?
C23 C22 C27 124(3) . . ?
C23 C22 C21 110.0(17) . . ?
C27 C22 Y3 123(3) . . ?
C21 C22 Y3 75.9(18) . . ?
C21 C22 C27 126(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C21 Y3 72.5(18) . . ?
C25 C21 C26 123(3) . . ?
C22 C21 Y3 74.3(18) . . ?
C22 C21 C25 107.1(16) . . ?
C22 C21 C26 130(3) . . ?
C26 C21 Y3 123(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
C10 C5 Y1 118(2) . . ?
C4 C5 C10 123(2) . . ?
C4 C5 C1 111(2) . . ?
C4 C5 Y1 77.3(17) . . ?
C1 C5 C10 126(2) . . ?
C1 C5 Y1 72.9(19) . . ?
C9 C4 Y1 118.9(18) . . ?
C5 C4 C9 130(2) . . ?
C5 C4 C3 108(2) . . ?
C5 C4 Y1 74.0(18) . . ?
C3 C4 C9 121(2) . . ?
C3 C4 Y1 71.7(14) . . ?
C4 C3 C8 131(2) . . ?
C4 C3 C2 107.8(19) . . ?
C4 C3 Y1 78.4(15) . . ?
C8 C3 Y1 121.4(18) . . ?
C2 C3 C8 121(2) . . ?
C2 C3 Y1 72.0(14) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8C 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C3 C2 C7 124(2) . . ?
C3 C2 Y1 76.3(15) . . ?
C7 C2 Y1 122.7(18) . . ?
C1 C2 C3 105(2) . . ?
C1 C2 C7 130(2) . . ?
C1 C2 Y1 76.0(17) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C1 C2 108(2) . . ?
C5 C1 C6 131(2) . . ?
C5 C1 Y1 77.5(18) . . ?
C2 C1 C6 121(2) . . ?
C2 C1 Y1 72.5(17) . . ?
C6 C1 Y1 118(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S1 Y1 Cl2 82.87(8) . . ?
S1 Y1 C5 109.4(5) . . ?
O2 Y1 Cl2 90.85(18) . . ?
O2 Y1 S1 147.6(2) . . ?
O2 Y1 C47 122.5(5) . . ?
O2 Y1 C45 75.8(5) . . ?
O2 Y1 C60 94.7(5) . . ?
O2 Y1 C54 92.7(5) . . ?
O2 Y1 C58 124.6(5) . . ?
O2 Y1 C5 100.7(5) . . ?
O2 Y1 C3 84.2(6) . . ?
O2 Y1 C2 115.5(6) . . ?
O2 Y1 C1 126.3(6) . . ?
C47 Y1 Cl2 87.5(4) . . ?
C47 Y1 S1 89.1(5) . . ?
C47 Y1 C45 50.8(6) . . ?
C47 Y1 C60 51.7(6) . . ?
C47 Y1 C54 30.2(6) . . ?
C47 Y1 C58 30.5(5) . . ?
C45 Y1 Cl2 108.1(5) . . ?
C45 Y1 S1 136.4(4) . . ?
C45 Y1 C60 31.8(5) . . ?
C45 Y1 C58 51.1(6) . . ?
C60 Y1 Cl2 134.0(4) . . ?
C60 Y1 S1 112.5(5) . . ?
C54 Y1 Cl2 82.0(5) . . ?
C54 Y1 S1 117.6(4) . . ?
C54 Y1 C45 31.2(5) . . ?
C54 Y1 C60 52.2(6) . . ?
C54 Y1 C58 50.5(6) . . ?
C58 Y1 Cl2 117.0(4) . . ?
C58 Y1 S1 85.9(4) . . ?
C58 Y1 C60 31.4(5) . . ?
C5 Y1 Cl2 80.2(6) . . ?
C3 Y1 Cl2 126.4(5) . . ?
C3 Y1 S1 124.8(6) . . ?
C3 Y1 C5 49.0(7) . . ?
C2 Y1 Cl2 126.1(5) . . ?
C2 Y1 S1 93.3(5) . . ?
C2 Y1 C5 50.4(7) . . ?
C2 Y1 C3 31.7(6) . . ?
C2 Y1 C1 31.5(6) . . ?
C1 Y1 Cl2 94.7(5) . . ?
C1 Y1 S1 86.0(6) . . ?
C1 Y1 C5 29.5(6) . . ?
C1 Y1 C3 50.7(7) . . ?

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
O1 C31 C32 C33 -32.5(15) . . . . ?
O1 C34 C33 C32 -26.4(17) . . . . ?
O2 C38 C37 C36 31.3(17) . . . . ?
O3 C42 C41 C40 7(3) . . . . ?
O3 C39 C40 C41 29(2) . . . . ?
C38 O2 C35 C36 9.1(19) . . . . ?
C44 C48 C59 C57 -1.1(17) . . . . ?
C44 C48 C59 C56 174.0(15) . . . . ?
C44 C48 C59 Y3 -68.9(11) . . . . ?
C44 C68 C57 C59 0.8(18) . . . . ?
C44 C68 C57 C66 -173.8(17) . . . . ?
C44 C68 C57 Y3 67.9(11) . . . . ?
C48 C44 C68 C57 -1.5(18) . . . . ?
C48 C44 C68 C65 -175.6(15) . . . . ?
C48 C44 C68 Y3 65.7(11) . . . . ?
C31 O1 C34 C33 6.8(15) . . . . ?
C31 C32 C33 C34 36.3(17) . . . . ?
C68 C44 C48 C59 1.6(17) . . . . ?
C68 C44 C48 C64 174.3(15) . . . . ?
C68 C44 C48 Y3 -66.1(11) . . . . ?
C68 C57 C59 C48 0.2(17) . . . . ?
C68 C57 C59 C56 -174.8(16) . . . . ?
C68 C57 C59 Y3 67.8(11) . . . . ?
C45 C60 C58 C47 -2(2) . . . . ?
C45 C60 C58 C61 177.3(19) . . . . ?
C45 C60 C58 Y1 -67.1(13) . . . . ?
C60 C45 C54 C47 1(3) . . . . ?
C60 C45 C54 C46 -173(2) . . . . ?
C60 C45 C54 Y1 68.3(14) . . . . ?
C54 C47 C58 C60 2(3) . . . . ?
C54 C47 C58 C61 -177(2) . . . . ?
C54 C47 C58 Y1 68.5(18) . . . . ?
C54 C45 C60 C58 1(2) . . . . ?
C54 C45 C60 C50 174(2) . . . . ?
C54 C45 C60 Y1 -67.5(16) . . . . ?
C34 O1 C31 C32 15.9(14) . . . . ?
C42 O3 C39 C40 -24.5(18) . . . . ?
C42 C41 C40 C39 -22(3) . . . . ?
C58 C47 C54 C45 -2(3) . . . . ?
C58 C47 C54 C46 172(2) . . . . ?
C58 C47 C54 Y1 -69.3(18) . . . . ?
C37 C36 C35 O2 11(2) . . . . ?
C64 C48 C59 C57 -174.1(14) . . . . ?
C64 C48 C59 C56 1(2) . . . . ?
C64 C48 C59 Y3 118.2(15) . . . . ?
C65 C68 C57 C59 174.9(15) . . . . ?
C65 C68 C57 C66 0(3) . . . . ?
C65 C68 C57 Y3 -118.0(15) . . . . ?
C67 C44 C48 C59 -173.7(15) . . . . ?
C67 C44 C48 C64 -1(3) . . . . ?
C67 C44 C48 Y3 118.6(16) . . . . ?
C67 C44 C68 C57 173.4(17) . . . . ?
C67 C44 C68 C65 -1(3) . . . . ?
C67 C44 C68 Y3 -119.4(18) . . . . ?
C39 O3 C42 C41 10.6(19) . . . . ?
C35 O2 C38 C37 -25.1(16) . . . . ?
C35 C36 C37 C38 -26(2) . . . . ?
C63 C47 C54 C45 -177(2) . . . . ?
C63 C47 C54 C46 -3(4) . . . . ?
C63 C47 C54 Y1 116(3) . . . . ?
C63 C47 C58 C60 177(2) . . . . ?
C63 C47 C58 C61 -1(4) . . . . ?
C63 C47 C58 Y1 -116(2) . . . . ?
C66 C57 C59 C48 175.3(15) . . . . ?
C66 C57 C59 C56 0(3) . . . . ?
C66 C57 C59 Y3 -117.1(15) . . . . ?
C50 C60 C58 C47 -174(2) . . . . ?
C50 C60 C58 C61 4(3) . . . . ?
C50 C60 C58 Y1 120(2) . . . . ?
C43 C45 C60 C58 -172(2) . . . . ?
C43 C45 C60 C50 1(3) . . . . ?
C43 C45 C60 Y1 120(2) . . . . ?
C43 C45 C54 C47 173(2) . . . . ?
C43 C45 C54 C46 -1(4) . . . . ?
C43 C45 C54 Y1 -120(2) . . . . ?
C51 C49 C55 C53 -1.1(11) . . . . ?
C51 C49 C55 C1B 177.6(14) . . . . ?
C51 C49 C55 Y2 -65.5(6) . . . . ?
C49 C51 C52 C53 -1.6(18) . . . . ?
C49 C51 C52 C62 -174.7(16) . . . . ?
C49 C51 C52 Y2 69.4(8) . . . . ?
C49 C55 C53 C52 0.1(17) . . . . ?
C49 C55 C53 C1A 173.7(16) . . . . ?
C49 C55 C53 Y2 -65.9(8) . . . . ?
C55 C53 C52 C51 1(2) . . . . ?
C55 C53 C52 C62 174.0(16) . . . . ?
C55 C53 C52 Y2 -70.0(12) . . . . ?
C52 C51 C49 C55 1.7(11) . . . . ?
C52 C51 C49 C1C 175.1(15) . . . . ?
C52 C51 C49 Y2 -65.9(11) . . . . ?
C1A C53 C52 C51 -172.9(17) . . . . ?
C1A C53 C52 C62 0(3) . . . . ?
C1A C53 C52 Y2 116.3(18) . . . . ?
C1B C55 C53 C52 -178.6(15) . . . . ?
C1B C55 C53 C1A -5(3) . . . . ?
C1B C55 C53 Y2 115.3(14) . . . . ?
C1C C49 C55 C53 -173.8(16) . . . . ?
C1C C49 C55 C1B 4.9(18) . . . . ?
C1C C49 C55 Y2 121.7(13) . . . . ?
C1D C51 C49 C55 -177.4(15) . . . . ?
C1D C51 C49 C1C -3.9(17) . . . . ?
C1D C51 C49 Y2 115.0(14) . . . . ?
C1D C51 C52 C53 177.4(16) . . . . ?
C1D C51 C52 C62 4(3) . . . . ?
C1D C51 C52 Y2 -111.6(16) . . . . ?
C19 C14 C15 C20 -2(4) . . . . ?
C19 C14 C15 C11 170(2) . . . . ?
C19 C14 C15 Y2 -123(2) . . . . ?
C19 C14 C13 C12 -172(2) . . . . ?
C19 C14 C13 C18 7(4) . . . . ?
C19 C14 C13 Y2 125(2) . . . . ?
C14 C15 C11 C16 -175(2) . . . . ?
C14 C15 C11 C12 2(3) . . . . ?
C14 C15 C11 Y2 70.9(19) . . . . ?
C15 C14 C13 C12 0(3) . . . . ?
C15 C14 C13 C18 178(3) . . . . ?
C15 C14 C13 Y2 -62.9(18) . . . . ?
C15 C11 C12 C17 -176(3) . . . . ?
C15 C11 C12 C13 -2(3) . . . . ?
C15 C11 C12 Y2 70.4(18) . . . . ?
C20 C15 C11 C16 -2(4) . . . . ?
C20 C15 C11 C12 174(3) . . . . ?
C20 C15 C11 Y2 -117(3) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C11 C12 C13 C18 -177(3) . . . . ?
C11 C12 C13 Y2 68.5(19) . . . . ?
C16 C11 C12 C17 1(5) . . . . ?
C16 C11 C12 C13 175(3) . . . . ?
C16 C11 C12 Y2 -113(2) . . . . ?
C17 C12 C13 C14 176(3) . . . . ?
C17 C12 C13 C18 -3(5) . . . . ?
C17 C12 C13 Y2 -117(3) . . . . ?
C13 C14 C15 C20 -174(3) . . . . ?
C13 C14 C15 C11 -1(3) . . . . ?
C13 C14 C15 Y2 65.0(18) . . . . ?
Y2 O3 C42 C41 -146.7(14) . . . . ?
Y2 O3 C39 C40 132.8(13) . . . . ?
Y2 C51 C49 C55 67.6(6) . . . . ?
Y2 C51 C49 C1C -119.0(11) . . . . ?
Y2 C51 C52 C53 -71.0(14) . . . . ?
Y2 C51 C52 C62 115.9(18) . . . . ?
Y2 C49 C55 C53 64.4(10) . . . . ?
Y2 C49 C55 C1B -116.8(12) . . . . ?
Y2 C55 C53 C52 66.1(13) . . . . ?
Y2 C55 C53 C1A -120.4(19) . . . . ?
Y2 C53 C52 C51 70.9(13) . . . . ?
Y2 C53 C52 C62 -116.0(19) . . . . ?
Y2 C14 C15 C20 121(3) . . . . ?
Y2 C14 C15 C11 -66.2(19) . . . . ?
Y2 C14 C13 C12 63(2) . . . . ?
Y2 C14 C13 C18 -119(3) . . . . ?
Y2 C15 C11 C16 115(3) . . . . ?
Y2 C15 C11 C12 -68.9(18) . . . . ?
Y2 C11 C12 C17 113(3) . . . . ?
Y2 C11 C12 C13 -72(2) . . . . ?
Y2 C12 C13 C14 -67.2(19) . . . . ?
Y2 C12 C13 C18 114(3) . . . . ?
Y3 O1 C31 C32 -141.6(9) . . . . ?
Y3 O1 C34 C33 164.1(10) . . . . ?
Y3 C44 C48 C59 67.7(10) . . . . ?
Y3 C44 C48 C64 -119.7(16) . . . . ?
Y3 C44 C68 C57 -67.2(11) . . . . ?
Y3 C44 C68 C65 118.7(15) . . . . ?
Y3 C48 C59 C57 67.7(10) . . . . ?
Y3 C48 C59 C56 -117.2(16) . . . . ?
Y3 C68 C57 C59 -67.1(11) . . . . ?
Y3 C68 C57 C66 118.2(17) . . . . ?
Y3 C57 C59 C48 -67.6(10) . . . . ?
Y3 C57 C59 C56 117.4(16) . . . . ?
Y3 C25 C24 C29 -115(3) . . . . ?
Y3 C25 C24 C23 66(2) . . . . ?
Y3 C25 C21 C22 -67(2) . . . . ?
Y3 C25 C21 C26 119(4) . . . . ?
Y3 C24 C23 C28 -113(3) . . . . ?
Y3 C24 C23 C22 71(2) . . . . ?
Y3 C23 C22 C27 -119(4) . . . . ?
Y3 C23 C22 C21 68(3) . . . . ?
Y3 C22 C21 C25 66(2) . . . . ?
Y3 C22 C21 C26 -120(4) . . . . ?
C25 C24 C23 Y3 -67(2) . . . . ?
C25 C24 C23 C28 -180(3) . . . . ?
C25 C24 C23 C22 4(4) . . . . ?
C29 C24 C23 Y3 114(4) . . . . ?
C29 C24 C23 C28 1(6) . . . . ?
C29 C24 C23 C22 -174(3) . . . . ?
C24 C25 C21 Y3 70(2) . . . . ?
C24 C25 C21 C22 3(4) . . . . ?
C24 C25 C21 C26 -172(4) . . . . ?
C24 C23 C22 Y3 -70(2) . . . . ?
C24 C23 C22 C27 171(4) . . . . ?
C24 C23 C22 C21 -2(4) . . . . ?
C23 C22 C21 Y3 -66(3) . . . . ?
C23 C22 C21 C25 0(4) . . . . ?
C23 C22 C21 C26 174(4) . . . . ?
C28 C23 C22 Y3 115(4) . . . . ?
C28 C23 C22 C27 -4(6) . . . . ?
C28 C23 C22 C21 -178(4) . . . . ?
C27 C22 C21 Y3 120(4) . . . . ?
C27 C22 C21 C25 -174(4) . . . . ?
C27 C22 C21 C26 0(7) . . . . ?
C21 C25 C24 Y3 -71(2) . . . . ?
C21 C25 C24 C29 174(3) . . . . ?
C21 C25 C24 C23 -5(4) . . . . ?
C30 C25 C24 Y3 122(4) . . . . ?
C30 C25 C24 C29 8(6) . . . . ?
C30 C25 C24 C23 -171(3) . . . . ?
C30 C25 C21 Y3 -124(4) . . . . ?
C30 C25 C21 C22 170(4) . . . . ?
C30 C25 C21 C26 -5(6) . . . . ?
C9 C4 C3 C8 -9(5) . . . . ?
C9 C4 C3 C2 180(3) . . . . ?
C9 C4 C3 Y1 113(2) . . . . ?
C10 C5 C4 C9 1(5) . . . . ?
C10 C5 C4 C3 180(3) . . . . ?
C10 C5 C4 Y1 116(3) . . . . ?
C10 C5 C1 C2 -180(3) . . . . ?
C10 C5 C1 C6 4(6) . . . . ?
C10 C5 C1 Y1 -113(3) . . . . ?
C5 C4 C3 C8 173(3) . . . . ?
C5 C4 C3 C2 1(3) . . . . ?
C5 C4 C3 Y1 -65(2) . . . . ?
C4 C5 C1 C2 2(4) . . . . ?
C4 C5 C1 C6 -174(3) . . . . ?
C4 C5 C1 Y1 69(2) . . . . ?
C4 C3 C2 C7 169(3) . . . . ?
C4 C3 C2 C1 0(3) . . . . ?
C4 C3 C2 Y1 -71.0(19) . . . . ?
C3 C2 C1 C5 -1(3) . . . . ?
C3 C2 C1 C6 175(3) . . . . ?
C3 C2 C1 Y1 -71.4(18) . . . . ?
C8 C3 C2 C7 -4(4) . . . . ?
C8 C3 C2 C1 -172(3) . . . . ?
C8 C3 C2 Y1 116(2) . . . . ?
C7 C2 C1 C5 -169(3) . . . . ?
C7 C2 C1 C6 8(5) . . . . ?
C7 C2 C1 Y1 121(3) . . . . ?
C1 C5 C4 C9 179(3) . . . . ?
C1 C5 C4 C3 -2(4) . . . . ?
C1 C5 C4 Y1 -66(2) . . . . ?
Y1 O2 C38 C37 136.7(10) . . . . ?
Y1 O2 C35 C36 -152.3(12) . . . . ?
Y1 C47 C54 C45 67.5(16) . . . . ?
Y1 C47 C54 C46 -119(3) . . . . ?
Y1 C47 C58 C60 -66.4(15) . . . . ?
Y1 C47 C58 C61 115(2) . . . . ?
Y1 C45 C60 C58 68.0(13) . . . . ?
Y1 C45 C60 C50 -119(2) . . . . ?
Y1 C45 C54 C47 -67.6(18) . . . . ?
Y1 C45 C54 C46 119(2) . . . . ?
Y1 C60 C58 C47 65.5(17) . . . . ?
Y1 C60 C58 C61 -115.6(19) . . . . ?
Y1 C5 C4 C9 -115(3) . . . . ?
Y1 C5 C4 C3 64(2) . . . . ?
Y1 C5 C1 C2 -67(2) . . . . ?
Y1 C5 C1 C6 117(4) . . . . ?
Y1 C4 C3 C8 -122(3) . . . . ?
Y1 C4 C3 C2 66.6(18) . . . . ?
Y1 C3 C2 C7 -120(3) . . . . ?
Y1 C3 C2 C1 71(2) . . . . ?
Y1 C2 C1 C5 70(2) . . . . ?
Y1 C2 C1 C6 -113(3) . . . . ?

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

data_mp_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2344965'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H69 Cl3 Dy3 O3 Se, Cl'
_chemical_formula_sum            'C42 H69 Cl4 Dy3 O3 Se'
_chemical_formula_weight         1330.23
_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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4872(9)
_cell_length_b                   19.9721(15)
_cell_length_c                   18.7396(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.542(3)
_cell_angle_gamma                90
_cell_volume                     4673.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.790
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0520
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1183 before and 0.0874 after correction.
The Ratio of minimum to maximum transmission is 0.5210.
The λ/2 correction factor is Not present.
;
_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    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57524
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7525
_reflns_number_total             8198
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.940
_refine_diff_density_min         -6.589
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8198
_refine_ls_number_restraints     1771
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0901
_refine_ls_restrained_S_all      1.175
_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)+292.0505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.1985
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9860(7)
 0.0140(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C12-C13 = C12-C11 = C13-C14 = C14-C15 = C15-C11
 1.42 with sigma of 0.02
 C13-C18 = C14-C19 = C15-C20
 1.51 with sigma of 0.02
 C21-C26 = C22-C27 = C23-C28
 1.51 with sigma of 0.02
 C12-C17 = C11-C16
 1.5 with sigma of 0.02
 C25-C21 = C25-C24 = C21-C22 = C22-C23 = C23-C24
 1.42 with sigma of 0.02
 C25-C30 = C24-C29
 1.5 with sigma of 0.02
 C3-C2 = C3-C4 = C2-C1 = C1-C5 = C5-C4
 1.42 with sigma of 0.02
 C2-C7 = C1-C6 = C5-C10
 1.51 with sigma of 0.02
 C3-C8 = C4-C9
 1.5 with sigma of 0.02
 O3-C42 = O3-C39
 1.44 with sigma of 0.02
 C41-C40
 1.54 with sigma of 0.02
 C42-C41 = C40-C39
 1.53 with sigma of 0.02
 O1-C31 = O1-C34
 1.44 with sigma of 0.02
 C32-C33
 1.54 with sigma of 0.02
 C31-C32 = C33-C34
 1.53 with sigma of 0.02
 O2-C35 = O2-C38
 1.44 with sigma of 0.02
 C35-C36 = C37-C38
 1.53 with sigma of 0.02
 C36-C37
 1.54 with sigma of 0.02
 C12-C18 = C12-C16 = C13-C19
 2.6 with sigma of 0.04
 C14-C20 = C15-C16
 2.61 with sigma of 0.04
 C25-C26 = C25-C29 = C21-C27
 2.6 with sigma of 0.04
 C22-C28 = C23-C29
 2.61 with sigma of 0.04
 C12-C14 = C12-C15
 2.29 with sigma of 0.04
 C13-C15 = C14-C11
 2.3 with sigma of 0.04
 C25-C22 = C25-C23
 2.29 with sigma of 0.04
 C21-C23 = C22-C24
 2.3 with sigma of 0.04
 C3-C7 = C3-C9 = C2-C6
 2.6 with sigma of 0.04
 C2-C5 = C1-C4
 2.3 with sigma of 0.04
 C1-C10 = C5-C9
 2.61 with sigma of 0.04
 C3-C1 = C3-C5
 2.29 with sigma of 0.04
 O3-C41 = O3-C40 = C42-C40 = C41-C39
 2.38 with sigma of 0.04
 O1-C32 = O1-C33 = C31-C33 = C32-C34
 2.38 with sigma of 0.04
 O2-C36 = O2-C37 = C35-C37 = C36-C38
 2.38 with sigma of 0.04
 Dy3-C29 \\sim Dy3-C29A
 with sigma of 0.04
 Dy3-C27 \\sim Dy3-C27A
 with sigma of 0.04
 C25-C29 \\sim C25A-C29A
 with sigma of 0.04
 C23-C29 \\sim C23A-C29A
 with sigma of 0.04
 Dy3-C26 \\sim Dy3-C26A
 with sigma of 0.04
 Dy3-C30 \\sim Dy3-C30A
 with sigma of 0.04
 C21-C27 \\sim C21A-C27A
 with sigma of 0.04
 Dy1-C9 \\sim Dy1-C9A
 with sigma of 0.04
 Dy1-C3 \\sim Dy1-C3A
 with sigma of 0.02
 Dy1-C7 \\sim Dy1-C7A
 with sigma of 0.04
 C24-C29 \\sim C24A-C29A
 with sigma of 0.02
 Dy1-C8 \\sim Dy1-C8A
 with sigma of 0.04
 Dy3-C28 \\sim Dy3-C28A
 with sigma of 0.04
 Dy1-C4 \\sim Dy1-C4A
 with sigma of 0.04
 C23-C27 \\sim C23A-C27A
 with sigma of 0.04
 C22-C27 \\sim C22A-C27A
 with sigma of 0.02
 Dy1-C1 \\sim Dy1-C1A
 with sigma of 0.02
 Dy3-C25 \\sim Dy3-C25A
 with sigma of 0.02
 C24-C30 \\sim C24A-C30A
 with sigma of 0.04
 Dy3-C21 \\sim Dy3-C21A
 with sigma of 0.02
 Dy3-C22 \\sim Dy3-C22A
 with sigma of 0.02
 Dy3-C23 \\sim Dy3-C23A
 with sigma of 0.02
 Dy3-C24 \\sim Dy3-C24A
 with sigma of 0.02
 C12-C17 \\sim C13-C18 \\sim C14-C19 \\sim C15-C20 \\sim C11-C16
 with sigma of 0.02
 Dy1-C2 \\sim Dy1-C2A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
 Dy1-C5 \\sim Dy1-C5A
 with sigma of 0.02
 C17-C13 \\sim C17-C11 \\sim C18-C12 \\sim C18-C14 \\sim C19-C13 \\sim C19-C15
\\sim C20-C14 \\sim C20-C11
 \\sim C16-C15 \\sim C16-C12
 with sigma of 0.04
 Dy1-C10 \\sim Dy1-C10A
 with sigma of 0.04
 Dy1-C6 \\sim Dy1-C6A
 with sigma of 0.04
 C22-C26 \\sim C22A-C26A
 with sigma of 0.04
 C21-C26 \\sim C21A-C26A
 with sigma of 0.02
 C21-C30 \\sim C21A-C30A
 with sigma of 0.04
 C25-C30 \\sim C25A-C30A
 with sigma of 0.02
 C25-C30 \\sim C21-C26 \\sim C22-C27 \\sim C23-C28 \\sim C24-C29
 with sigma of 0.02
 C30-C21 \\sim C30-C24 \\sim C26-C25 \\sim C26-C22 \\sim C27-C21 \\sim C27-C23
\\sim C28-C22 \\sim C28-C24
 \\sim C29-C23 \\sim C29-C25
 with sigma of 0.04
 C12-C13 \\sim C13-C14 \\sim C14-C15 \\sim C15-C11 \\sim C11-C12
 with sigma of 0.02
 C12-C14 \\sim C13-C15 \\sim C14-C11 \\sim C11-C13 \\sim C12-C15
 with sigma of 0.04
 C25-C21 \\sim C21-C22 \\sim C22-C23 \\sim C23-C24 \\sim C24-C25
 with sigma of 0.02
 C25-C22 \\sim C21-C23 \\sim C22-C24 \\sim C24-C21 \\sim C25-C23
 with sigma of 0.04
 C3-C2 \\sim C2-C1 \\sim C1-C5 \\sim C5-C4 \\sim C4-C3
 with sigma of 0.02
 C3-C8 \\sim C2-C7 \\sim C1-C6 \\sim C5-C10 \\sim C4-C9
 with sigma of 0.02
 C3-C1 \\sim C2-C5 \\sim C1-C4 \\sim C4-C2 \\sim C3-C5
 with sigma of 0.04
 C8-C2 \\sim C8-C4 \\sim C7-C3 \\sim C7-C1 \\sim C6-C2 \\sim C6-C5 \\sim C10-C1
\\sim C10-C4 \\sim C9-C5 \\sim C9-C3
 with sigma of 0.04
 C41-C39 \\sim C42-C40
 with sigma of 0.04
 O3-C42 \\sim O3-C39
 with sigma of 0.02
 O1-C31 \\sim O1-C34
 with sigma of 0.02
 O1-C32 \\sim O1-C33
 with sigma of 0.04
 C32-C34 \\sim C31-C33
 with sigma of 0.04
 O3-C41 \\sim O3-C40
 with sigma of 0.04
 C31-C32 \\sim C32-C33 \\sim C33-C34
 with sigma of 0.02
 C42-C41 \\sim C41-C40 \\sim C40-C39
 with sigma of 0.02
 O2-C35 \\sim O2-C38
 with sigma of 0.02
 C35-C36 \\sim C36-C37 \\sim C37-C38
 with sigma of 0.02
 O2-C36 \\sim O2-C37
 with sigma of 0.04
 C36-C38 \\sim C35-C37
 with sigma of 0.04
 C4-C9 \\sim C4A-C9A
 with sigma of 0.02
 C5-C10 \\sim C5A-C10A
 with sigma of 0.02
 C22-C28 \\sim C22A-C28A
 with sigma of 0.04
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C9 \\sim C3A-C9A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C25-C22 \\sim C25A-C22A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C2-C5 \\sim C2A-C5A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C2-C8 \\sim C2A-C8A
 with sigma of 0.04
 C1-C4 \\sim C1A-C4A
 with sigma of 0.04
 C1-C10 \\sim C1A-C10A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.04
 C5-C9 \\sim C5A-C9A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 C4-C10 \\sim C4A-C10A
 with sigma of 0.04
 C4-C8 \\sim C4A-C8A
 with sigma of 0.04
 C25-C23 \\sim C25A-C23A
 with sigma of 0.04
 C21-C24 \\sim C21A-C24A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C25-C21 \\sim C25A-C21A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C24-C28 \\sim C24A-C28A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C23-C28 \\sim C23A-C28A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C3-C8 \\sim C3A-C8A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C1-C5 \\sim C1A-C5A
 with sigma of 0.02
4. Restrained planarity
 C12, C13, C14, C15, C11, C16, C20, C19, C18, C17
 with sigma of 0.1
 C25, C21, C22, C23, C24, C29, C28, C27, C26, C30
 with sigma of 0.1
 C3, C2, C1, C5, C4, C9, C10, C6, C7, C8
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11 \\sim C16 \\sim C20 \\sim C19 \\sim
C18 \\sim C17: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C25 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C29 \\sim C28 \\sim C27 \\sim
C26 \\sim C30: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C3 \\sim C2 \\sim C1 \\sim C5 \\sim C4 \\sim C9 \\sim C10 \\sim C6 \\sim C7
\\sim C8: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O3 \\sim C42 \\sim C41 \\sim C40 \\sim C39: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O1 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O2 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C29) \\sim Ueq, Uanis(Dy3) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Se1)
\\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(Dy2) \\sim Ueq, Uanis(Dy1) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(Cl1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C36) \\sim
Ueq, Uanis(C37) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Dy3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C29A) = Uanis(C28) = Uanis(C28A) = Uanis(C27) = Uanis(C27A) = Uanis(C26)
= Uanis(C26A) = Uanis(C37) = Uanis(C30) = Uanis(C30A) = Uanis(C29)
Uanis(C2A) = Uanis(C2) = Uanis(C3A) = Uanis(C3) = Uanis(C4A) = Uanis(C4) =
Uanis(C5A) = Uanis(C5) = Uanis(C1A) = Uanis(C1)
Uanis(C6A) = Uanis(C6) = Uanis(C7A) = Uanis(C7) = Uanis(C8A) = Uanis(C8) =
Uanis(C9A) = Uanis(C9) = Uanis(C10A) = Uanis(C10)
Uanis(C25A) = Uanis(C24) = Uanis(C24A) = Uanis(C23) = Uanis(C23A) = Uanis(C22)
= Uanis(C22A) = Uanis(C21) = Uanis(C21A) = Uanis(C25)
6. Rigid body (RIGU) restrains
 C25, C21, C22, C23, C24, C29, C28, C27, C26, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C14, C15, C11, C16, C20, C19, C18, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C2, C1, C5, C4, C9, C10, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C42, C41, C40, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C2A)=Sof(C3A)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=Sof(C4A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C5A)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=1-FVAR(1)
 Sof(C3)=Sof(C2)=Sof(C1)=Sof(C5)=Sof(C4)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(1)
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C24A)=Sof(C23A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C22A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C21A)=Sof(C26A)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C25A)=1-FVAR(2)
 Sof(C25)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=FVAR(2)
8.a Riding coordinates:
 C19(H19A,H19B,H19C), C30A(H30D,H30E,H30F), C29A(H29D,H29E,H29F), C27A(H27D,
 H27E,H27F), C26A(H26D,H26E,H26F)
8.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C41(H41A,H41B), C40(H40A,H40B), C39(H39A,H39B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
8.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C26(H26A,
 H26B,H26C), C30(H30A,H30B,H30C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,
 H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C6A(H6AA,H6AB,H6AC),
 C28A(H28D,H28E,H28F)
;
_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
Dy3 Dy 0.48522(6) 0.39579(4) 0.25427(4) 0.0170(2) Uani 1 1 d D U . . .
Dy1 Dy 0.25795(6) 0.30096(4) 0.34646(4) 0.0214(2) Uani 1 1 d D U . . .
Dy2 Dy 0.48776(7) 0.20288(4) 0.26018(4) 0.0245(2) Uani 1 1 d . U . . .
Se1 Se 0.48067(14) 0.30194(10) 0.36638(9) 0.0236(4) Uani 1 1 d . U . . .
Cl4 Cl 0.3363(3) 0.2977(2) 0.2044(2) 0.0214(8) Uani 1 1 d . U . . .
Cl2 Cl 0.6020(3) 0.2982(2) 0.1872(2) 0.0265(9) Uani 1 1 d . U . . .
Cl3 Cl 0.2891(3) 0.4321(2) 0.3071(2) 0.0203(8) Uani 1 1 d . U . . .
Cl1 Cl 0.2924(4) 0.1682(2) 0.3175(3) 0.0306(10) Uani 1 1 d . U . . .
C12 C 0.5403(13) 0.0801(8) 0.3039(9) 0.062(5) Uani 1 1 d D U . . .
C13 C 0.5995(12) 0.0902(8) 0.2410(8) 0.060(5) Uani 1 1 d D U . . .
C14 C 0.6774(12) 0.1397(8) 0.2552(7) 0.043(4) Uani 1 1 d D U . . .
C15 C 0.6644(14) 0.1610(9) 0.3264(8) 0.046(4) Uani 1 1 d D U . . .
C11 C 0.5806(15) 0.1235(10) 0.3571(8) 0.056(5) Uani 1 1 d D U . . .
C16 C 0.546(2) 0.1287(15) 0.4332(10) 0.091(9) Uani 1 1 d D U . . .
H16A H 0.529675 0.175540 0.444558 0.136 Uiso 1 1 calc R U . . .
H16B H 0.603075 0.112525 0.464783 0.136 Uiso 1 1 calc R U . . .
H16C H 0.481310 0.101436 0.440132 0.136 Uiso 1 1 calc R U . . .
C20 C 0.738(2) 0.2095(12) 0.3632(14) 0.078(8) Uani 1 1 d D U . . .
H20A H 0.754358 0.246686 0.330804 0.117 Uiso 1 1 calc R U . . .
H20B H 0.805018 0.186670 0.376534 0.117 Uiso 1 1 calc R U . . .
H20C H 0.703922 0.226936 0.406119 0.117 Uiso 1 1 calc R U . . .
C19 C 0.7596(18) 0.1636(14) 0.2029(13) 0.080(8) Uani 1 1 d D U . . .
H19A H 0.727093 0.196521 0.170483 0.120 Uiso 1 1 d R U . . .
H19B H 0.785693 0.125381 0.175303 0.120 Uiso 1 1 d R U . . .
H19C H 0.819603 0.184351 0.228732 0.120 Uiso 1 1 d R U . . .
C18 C 0.587(3) 0.0527(16) 0.1721(12) 0.110(11) Uani 1 1 d D U . . .
H18A H 0.514261 0.034929 0.168154 0.165 Uiso 1 1 calc R U . . .
H18B H 0.638622 0.015659 0.171051 0.165 Uiso 1 1 calc R U . . .
H18C H 0.600775 0.083041 0.132086 0.165 Uiso 1 1 calc R U . . .
C17 C 0.452(2) 0.0295(12) 0.3123(18) 0.094(9) Uani 1 1 d D U . . .
H17A H 0.427727 0.014641 0.265075 0.142 Uiso 1 1 calc R U . . .
H17B H 0.392569 0.049800 0.337929 0.142 Uiso 1 1 calc R U . . .
H17C H 0.479528 -0.009057 0.339318 0.142 Uiso 1 1 calc R U . . .
C25 C 0.5373(12) 0.5147(7) 0.3112(7) 0.034(2) Uani 0.821(14) 1 d D U P A 1
C21 C 0.5989(11) 0.4656(7) 0.3470(7) 0.034(2) Uani 0.821(14) 1 d D U P A 1
C22 C 0.6734(11) 0.4384(7) 0.2985(7) 0.034(2) Uani 0.821(14) 1 d D U P A 1
C23 C 0.6558(13) 0.4696(9) 0.2314(8) 0.034(2) Uani 0.821(14) 1 d D U P A 1
C24 C 0.5714(14) 0.5163(9) 0.2393(8) 0.034(2) Uani 0.821(14) 1 d D U P A 1
C29 C 0.534(2) 0.5668(11) 0.1848(11) 0.047(2) Uani 0.821(14) 1 d D U P A 1
H29A H 0.525592 0.544755 0.138346 0.070 Uiso 0.821(14) 1 calc R U P A 1
H29B H 0.587596 0.602600 0.180989 0.070 Uiso 0.821(14) 1 calc R U P A 1
H29C H 0.465658 0.585807 0.199481 0.070 Uiso 0.821(14) 1 calc R U P A 1
C28 C 0.7223(19) 0.4590(13) 0.1660(10) 0.047(2) Uani 0.821(14) 1 d D U P A 1
H28A H 0.735719 0.411003 0.159657 0.070 Uiso 0.821(14) 1 calc R U P A 1
H28B H 0.790748 0.482555 0.171546 0.070 Uiso 0.821(14) 1 calc R U P A 1
H28C H 0.683965 0.476432 0.124100 0.070 Uiso 0.821(14) 1 calc R U P A 1
C27 C 0.7573(17) 0.3867(11) 0.3166(13) 0.047(2) Uani 0.821(14) 1 d D U P A 1
H27A H 0.723437 0.348329 0.339798 0.070 Uiso 0.821(14) 1 calc R U P A 1
H27B H 0.810825 0.406390 0.348907 0.070 Uiso 0.821(14) 1 calc R U P A 1
H27C H 0.792319 0.371857 0.272723 0.070 Uiso 0.821(14) 1 calc R U P A 1
C26 C 0.595(2) 0.4487(13) 0.4252(9) 0.047(2) Uani 0.821(14) 1 d D U P A 1
H26A H 0.528856 0.467178 0.445617 0.070 Uiso 0.821(14) 1 calc R U P A 1
H26B H 0.656912 0.467936 0.449819 0.070 Uiso 0.821(14) 1 calc R U P A 1
H26C H 0.594895 0.399929 0.431211 0.070 Uiso 0.821(14) 1 calc R U P A 1
C30 C 0.4533(17) 0.5582(12) 0.3447(13) 0.047(2) Uani 0.821(14) 1 d D U P A 1
H30A H 0.402977 0.573687 0.307875 0.070 Uiso 0.821(14) 1 calc R U P A 1
H30B H 0.487727 0.596873 0.367514 0.070 Uiso 0.821(14) 1 calc R U P A 1
H30C H 0.414603 0.532320 0.380675 0.070 Uiso 0.821(14) 1 calc R U P A 1
C3 C 0.0881(13) 0.2795(9) 0.4291(9) 0.025(2) Uani 0.506(12) 1 d D U P B 1
C2 C 0.1695(14) 0.2389(8) 0.4596(8) 0.025(2) Uani 0.506(12) 1 d D U P B 1
C1 C 0.2497(14) 0.2819(9) 0.4886(9) 0.025(2) Uani 0.506(12) 1 d D U P B 1
C5 C 0.2176(15) 0.3494(8) 0.4760(11) 0.025(2) Uani 0.506(12) 1 d D U P B 1
C4 C 0.1192(15) 0.3476(9) 0.4369(13) 0.025(2) Uani 0.506(12) 1 d D U P B 1
C9 C 0.051(2) 0.4071(12) 0.4166(17) 0.034(2) Uani 0.506(12) 1 d D U P B 1
H9A H 0.078998 0.427315 0.372829 0.052 Uiso 0.506(12) 1 calc R U P B 1
H9B H 0.053241 0.440110 0.455204 0.052 Uiso 0.506(12) 1 calc R U P B 1
H9C H -0.022801 0.392454 0.408400 0.052 Uiso 0.506(12) 1 calc R U P B 1
C10 C 0.276(2) 0.4119(12) 0.4989(16) 0.034(2) Uani 0.506(12) 1 d D U P B 1
H10A H 0.350318 0.400574 0.511905 0.052 Uiso 0.506(12) 1 calc R U P B 1
H10B H 0.240498 0.431678 0.540184 0.052 Uiso 0.506(12) 1 calc R U P B 1
H10C H 0.276260 0.444176 0.459492 0.052 Uiso 0.506(12) 1 calc R U P B 1
C6 C 0.347(2) 0.2586(16) 0.5298(15) 0.034(2) Uani 0.506(12) 1 d D U P B 1
H6A H 0.370085 0.214965 0.511546 0.052 Uiso 0.506(12) 1 calc R U P B 1
H6B H 0.329157 0.254399 0.580447 0.052 Uiso 0.506(12) 1 calc R U P B 1
H6C H 0.404960 0.291168 0.524302 0.052 Uiso 0.506(12) 1 calc R U P B 1
C7 C 0.167(3) 0.1636(9) 0.4649(17) 0.034(2) Uani 0.506(12) 1 d D U P B 1
H7A H 0.118530 0.145674 0.428040 0.052 Uiso 0.506(12) 1 calc R U P B 1
H7B H 0.140716 0.150578 0.512127 0.052 Uiso 0.506(12) 1 calc R U P B 1
H7C H 0.238909 0.145714 0.458109 0.052 Uiso 0.506(12) 1 calc R U P B 1
C8 C -0.0136(18) 0.2529(16) 0.3962(16) 0.034(2) Uani 0.506(12) 1 d D U P B 1
H8A H -0.049136 0.288478 0.368899 0.052 Uiso 0.506(12) 1 calc R U P B 1
H8B H -0.061297 0.237181 0.433925 0.052 Uiso 0.506(12) 1 calc R U P B 1
H8C H 0.003349 0.215523 0.364300 0.052 Uiso 0.506(12) 1 calc R U P B 1
O3 O 0.4119(10) 0.4358(6) 0.1400(6) 0.030(3) Uani 1 1 d D U . . .
C42 C 0.3119(14) 0.4719(11) 0.1315(9) 0.039(4) Uani 1 1 d D U . . .
H42A H 0.317540 0.517196 0.152680 0.047 Uiso 1 1 calc R U . . .
H42B H 0.252749 0.447573 0.154843 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2923(19) 0.4765(12) 0.0514(9) 0.055(5) Uani 1 1 d D U . . .
H41A H 0.214755 0.475371 0.039982 0.066 Uiso 1 1 calc R U . . .
H41B H 0.323733 0.517867 0.031539 0.066 Uiso 1 1 calc R U . . .
C40 C 0.3485(19) 0.4146(13) 0.0231(10) 0.064(6) Uani 1 1 d D U . . .
H40A H 0.300503 0.375222 0.024072 0.077 Uiso 1 1 calc R U . . .
H40B H 0.372903 0.421834 -0.026462 0.077 Uiso 1 1 calc R U . . .
C39 C 0.4431(15) 0.4052(12) 0.0734(9) 0.046(4) Uani 1 1 d D U . . .
H39A H 0.458461 0.356975 0.080353 0.055 Uiso 1 1 calc R U . . .
H39B H 0.507740 0.427195 0.054271 0.055 Uiso 1 1 calc R U . . .
O1 O 0.1028(11) 0.2970(7) 0.2645(7) 0.037(3) Uani 1 1 d D U . . .
C31 C 0.068(2) 0.2365(9) 0.2291(11) 0.056(5) Uani 1 1 d D U . . .
H31A H -0.000474 0.220794 0.248625 0.068 Uiso 1 1 calc R U . . .
H31B H 0.122531 0.200719 0.235277 0.068 Uiso 1 1 calc R U . . .
C32 C 0.056(3) 0.2548(11) 0.1509(10) 0.075(6) Uani 1 1 d D U . . .
H32A H -0.002120 0.228489 0.128028 0.090 Uiso 1 1 calc R U . . .
H32B H 0.123358 0.247171 0.124829 0.090 Uiso 1 1 calc R U . . .
C33 C 0.028(3) 0.3289(11) 0.1529(11) 0.072(6) Uani 1 1 d D U . . .
H33A H 0.067073 0.353511 0.115474 0.087 Uiso 1 1 calc R U . . .
H33B H -0.049961 0.335414 0.145034 0.087 Uiso 1 1 calc R U . . .
C34 C 0.061(2) 0.3533(9) 0.2262(10) 0.050(5) Uani 1 1 d D U . . .
H34A H 0.116007 0.388698 0.222280 0.061 Uiso 1 1 calc R U . . .
H34B H -0.001723 0.372144 0.251389 0.061 Uiso 1 1 calc R U . . .
O2 O 0.4200(10) 0.1583(7) 0.1490(6) 0.033(3) Uani 1 1 d D U . . .
C35 C 0.3257(17) 0.1171(12) 0.1416(10) 0.053(5) Uani 1 1 d D U . . .
H35A H 0.270057 0.132116 0.175371 0.064 Uiso 1 1 calc R U . . .
H35B H 0.343424 0.069852 0.152271 0.064 Uiso 1 1 calc R U . . .
C36 C 0.285(2) 0.1237(12) 0.0653(11) 0.066(5) Uani 1 1 d D U . . .
H36A H 0.205801 0.126252 0.063604 0.079 Uiso 1 1 calc R U . . .
H36B H 0.308804 0.085537 0.035762 0.079 Uiso 1 1 calc R U . . .
C37 C 0.3351(15) 0.1890(10) 0.0402(10) 0.047(2) Uani 1 1 d D U . . .
H37A H 0.291400 0.228165 0.054054 0.056 Uiso 1 1 calc R U . . .
H37B H 0.345128 0.189233 -0.012119 0.056 Uiso 1 1 calc R U . . .
C38 C 0.4422(13) 0.1880(10) 0.0800(8) 0.033(4) Uani 1 1 d D U . . .
H38A H 0.495281 0.160871 0.053755 0.040 Uiso 1 1 calc R U . . .
H38B H 0.470598 0.234003 0.085736 0.040 Uiso 1 1 calc R U . . .
C7A C 0.282(3) 0.2008(13) 0.5105(18) 0.034(2) Uani 0.494(12) 1 d D . P B 2
H7AA H 0.270240 0.163062 0.477901 0.052 Uiso 0.494(12) 1 calc R U P B 2
H7AB H 0.252615 0.189910 0.557390 0.052 Uiso 0.494(12) 1 calc R U P B 2
H7AC H 0.358847 0.209611 0.515146 0.052 Uiso 0.494(12) 1 calc R U P B 2
C2A C 0.2267(16) 0.2619(9) 0.4813(11) 0.025(2) Uani 0.494(12) 1 d D . P B 2
C3A C 0.1232(15) 0.2645(9) 0.4483(12) 0.025(2) Uani 0.494(12) 1 d D . P B 2
C8A C 0.054(2) 0.2046(13) 0.4320(19) 0.034(2) Uani 0.494(12) 1 d D . P B 2
H8AA H 0.009970 0.213752 0.389636 0.052 Uiso 0.494(12) 1 calc R U P B 2
H8AB H 0.007805 0.195378 0.472733 0.052 Uiso 0.494(12) 1 calc R U P B 2
H8AC H 0.099826 0.165630 0.423032 0.052 Uiso 0.494(12) 1 calc R U P B 2
C4A C 0.1013(15) 0.3325(9) 0.4302(14) 0.025(2) Uani 0.494(12) 1 d D . P B 2
C9A C -0.0016(19) 0.3595(16) 0.3990(19) 0.034(2) Uani 0.494(12) 1 d D . P B 2
H9AA H 0.013717 0.399282 0.370290 0.052 Uiso 0.494(12) 1 calc R U P B 2
H9AB H -0.050353 0.371442 0.437635 0.052 Uiso 0.494(12) 1 calc R U P B 2
H9AC H -0.035167 0.325221 0.368711 0.052 Uiso 0.494(12) 1 calc R U P B 2
C5A C 0.1869(16) 0.3724(9) 0.4572(13) 0.025(2) Uani 0.494(12) 1 d D . P B 2
C10A C 0.188(3) 0.4477(10) 0.4582(19) 0.034(2) Uani 0.494(12) 1 d D . P B 2
H10D H 0.239982 0.464200 0.423514 0.052 Uiso 0.494(12) 1 calc R U P B 2
H10E H 0.208087 0.463406 0.506020 0.052 Uiso 0.494(12) 1 calc R U P B 2
H10F H 0.116538 0.464621 0.445693 0.052 Uiso 0.494(12) 1 calc R U P B 2
C1A C 0.2651(17) 0.3289(9) 0.4871(11) 0.025(2) Uani 0.494(12) 1 d D . P B 2
C6A C 0.364(2) 0.3508(17) 0.5270(17) 0.034(2) Uani 0.494(12) 1 d D . P B 2
H6AA H 0.411348 0.312265 0.534421 0.052 Uiso 0.494(12) 1 calc R U P B 2
H6AB H 0.343733 0.369477 0.573303 0.052 Uiso 0.494(12) 1 calc R U P B 2
H6AC H 0.401428 0.385040 0.499236 0.052 Uiso 0.494(12) 1 calc R U P B 2
C30A C 0.471(6) 0.583(2) 0.267(4) 0.047(2) Uani 0.179(14) 1 d D . P A 2
H30D H 0.493223 0.609928 0.226325 0.070 Uiso 0.179(14) 1 d R U P A 2
H30E H 0.475123 0.609378 0.310775 0.070 Uiso 0.179(14) 1 d R U P A 2
H30F H 0.397803 0.566808 0.259485 0.070 Uiso 0.179(14) 1 d R U P A 2
C29A C 0.619(6) 0.526(3) 0.146(3) 0.047(2) Uani 0.179(14) 1 d D . P A 2
H29D H 0.665064 0.498234 0.116288 0.070 Uiso 0.179(14) 1 d R U P A 2
H29E H 0.651274 0.570774 0.151298 0.070 Uiso 0.179(14) 1 d R U P A 2
H29F H 0.548544 0.531024 0.122118 0.070 Uiso 0.179(14) 1 d R U P A 2
C24A C 0.610(3) 0.4977(18) 0.219(2) 0.034(2) Uani 0.179(14) 1 d D . P A 2
C23A C 0.678(2) 0.449(2) 0.250(2) 0.034(2) Uani 0.179(14) 1 d D . P A 2
C28A C 0.769(4) 0.414(4) 0.213(4) 0.047(2) Uani 0.179(14) 1 d D . P A 2
H28D H 0.782112 0.436017 0.167282 0.070 Uiso 0.179(14) 1 calc R U P A 2
H28E H 0.751115 0.367119 0.205485 0.070 Uiso 0.179(14) 1 calc R U P A 2
H28F H 0.833820 0.417414 0.243190 0.070 Uiso 0.179(14) 1 calc R U P A 2
C22A C 0.653(3) 0.443(2) 0.323(2) 0.034(2) Uani 0.179(14) 1 d D . P A 2
C27A C 0.712(5) 0.401(4) 0.377(3) 0.047(2) Uani 0.179(14) 1 d D . P A 2
H27D H 0.660529 0.380507 0.409972 0.070 Uiso 0.179(14) 1 d R U P A 2
H27E H 0.762129 0.428937 0.403922 0.070 Uiso 0.179(14) 1 d R U P A 2
H27F H 0.751129 0.365407 0.352312 0.070 Uiso 0.179(14) 1 d R U P A 2
C21A C 0.569(3) 0.4881(18) 0.3381(19) 0.034(2) Uani 0.179(14) 1 d D . P A 2
C26A C 0.523(6) 0.502(4) 0.411(2) 0.047(2) Uani 0.179(14) 1 d D . P A 2
H26D H 0.487308 0.545503 0.410405 0.070 Uiso 0.179(14) 1 d R U P A 2
H26E H 0.580778 0.501763 0.446225 0.070 Uiso 0.179(14) 1 d R U P A 2
H26F H 0.470848 0.466823 0.422305 0.070 Uiso 0.179(14) 1 d R U P A 2
C25A C 0.545(4) 0.5233(12) 0.274(2) 0.034(2) Uani 0.179(14) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy3 Cl2 2.746(4) . ?
Dy3 C25 2.681(15) . ?
Dy3 C21 2.633(14) . ?
Dy3 C22 2.626(15) . ?
Dy3 C23 2.629(19) . ?
Dy3 C24 2.653(19) . ?
Dy3 O3 2.455(12) . ?
Dy3 C24A 2.65(3) . ?
Dy3 C23A 2.63(3) . ?
Dy3 C22A 2.63(2) . ?
Dy3 C21A 2.63(2) . ?
Dy3 C25A 2.68(2) . ?
Dy1 Cl1 2.742(5) . ?
Dy1 C3 2.673(16) . ?
Dy1 C2 2.702(15) . ?
Dy1 C1 2.693(16) . ?
Dy1 C5 2.67(2) . ?
Dy1 C4 2.61(2) . ?
Dy1 O1 2.463(13) . ?
Dy1 C2A 2.68(2) . ?
Dy1 C3A 2.66(2) . ?
Dy1 C4A 2.60(3) . ?
Dy1 C5A 2.68(2) . ?
Dy1 C1A 2.69(2) . ?
Dy2 Se1 2.808(2) . ?
Dy2 Cl4 2.867(4) . ?
Dy2 Cl2 2.751(4) . ?
Dy2 Cl1 2.763(5) . ?
Dy2 C12 2.665(17) . ?
Dy2 C13 2.673(16) . ?
Dy2 C14 2.686(15) . ?
Dy2 C15 2.656(19) . ?
Dy2 C11 2.67(2) . ?
Dy2 O2 2.412(12) . ?
C12 C13 1.412(11) . ?
C12 C11 1.410(11) . ?
C12 C17 1.502(12) . ?
C13 C14 1.410(11) . ?
C13 C18 1.500(12) . ?
C14 C15 1.411(11) . ?
C14 C19 1.504(12) . ?
C15 C11 1.413(11) . ?
C15 C20 1.502(12) . ?
C11 C16 1.500(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9801 . ?
C19 H19B 0.9798 . ?
C19 H19C 0.9801 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C25 C21 1.413(11) . ?
C25 C24 1.418(11) . ?
C25 C30 1.504(12) . ?
C21 C22 1.416(11) . ?
C21 C26 1.505(12) . ?
C22 C23 1.418(11) . ?
C22 C27 1.506(12) . ?
C23 C24 1.416(11) . ?
C23 C28 1.503(12) . ?
C24 C29 1.505(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C3 C2 1.418(11) . ?
C3 C4 1.422(11) . ?
C3 C8 1.504(12) . ?
C2 C1 1.422(11) . ?
C2 C7 1.506(12) . ?
C1 C5 1.426(11) . ?
C1 C6 1.507(12) . ?
C5 C4 1.426(11) . ?
C5 C10 1.509(12) . ?
C4 C9 1.506(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O3 C42 1.450(13) . ?
O3 C39 1.445(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.520(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.519(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.516(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O1 C31 1.440(14) . ?
O1 C34 1.431(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.516(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.512(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O2 C35 1.442(13) . ?
O2 C38 1.452(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.519(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.523(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.524(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7A C2A 1.502(15) . ?
C2A C3A 1.428(14) . ?
C2A C1A 1.424(14) . ?
C3A C8A 1.504(15) . ?
C3A C4A 1.425(14) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C4A C9A 1.507(15) . ?
C4A C5A 1.423(14) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C5A C10A 1.504(15) . ?
C5A C1A 1.419(14) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C1A C6A 1.503(15) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C30A H30D 0.9801 . ?
C30A H30E 0.9803 . ?
C30A H30F 0.9797 . ?
C30A C25A 1.500(16) . ?
C29A H29D 0.9801 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9802 . ?
C29A C24A 1.503(15) . ?
C24A C23A 1.414(15) . ?
C24A C25A 1.417(15) . ?
C23A C28A 1.503(16) . ?
C23A C22A 1.415(15) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C22A C27A 1.501(16) . ?
C22A C21A 1.415(15) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9801 . ?
C27A H27F 0.9799 . ?
C21A C26A 1.503(16) . ?
C21A C25A 1.413(15) . ?
C26A H26D 0.9801 . ?
C26A H26E 0.9802 . ?
C26A H26F 0.9801 . ?

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
C25 Dy3 Cl2 133.1(3) . . ?
C21 Dy3 Cl2 113.1(3) . . ?
C21 Dy3 C25 30.8(3) . . ?
C21 Dy3 C24 51.2(4) . . ?
C22 Dy3 Cl2 84.0(3) . . ?
C22 Dy3 C25 51.3(4) . . ?
C22 Dy3 C21 31.2(3) . . ?
C22 Dy3 C23 31.3(3) . . ?
C22 Dy3 C24 51.5(4) . . ?
C23 Dy3 Cl2 83.6(3) . . ?
C23 Dy3 C25 51.3(4) . . ?
C23 Dy3 C21 51.5(4) . . ?
C23 Dy3 C24 31.1(3) . . ?
C24 Dy3 Cl2 112.2(3) . . ?
C24 Dy3 C25 30.8(3) . . ?
O3 Dy3 Cl2 91.5(3) . . ?
O3 Dy3 C25 98.4(4) . . ?
O3 Dy3 C21 126.7(4) . . ?
O3 Dy3 C22 119.7(4) . . ?
O3 Dy3 C23 88.4(4) . . ?
O3 Dy3 C24 76.2(5) . . ?
O3 Dy3 C24A 75.5(10) . . ?
O3 Dy3 C23A 100.2(10) . . ?
O3 Dy3 C22A 127.0(10) . . ?
O3 Dy3 C21A 115.8(10) . . ?
O3 Dy3 C25A 85.1(10) . . ?
C24A Dy3 Cl2 96.7(10) . . ?
C24A Dy3 C25A 30.8(4) . . ?
C23A Dy3 Cl2 77.3(9) . . ?
C23A Dy3 C24A 31.1(4) . . ?
C23A Dy3 C21A 51.6(6) . . ?
C23A Dy3 C25A 51.0(6) . . ?
C22A Dy3 Cl2 93.2(10) . . ?
C22A Dy3 C24A 51.5(6) . . ?
C22A Dy3 C23A 31.2(4) . . ?
C22A Dy3 C21A 31.2(4) . . ?
C22A Dy3 C25A 51.0(6) . . ?
C21A Dy3 Cl2 124.2(10) . . ?
C21A Dy3 C24A 51.5(6) . . ?
C21A Dy3 C25A 30.9(4) . . ?
C25A Dy3 Cl2 126.3(10) . . ?
C3 Dy1 Cl1 95.0(4) . . ?
C3 Dy1 C2 30.6(3) . . ?
C3 Dy1 C1 50.7(4) . . ?
C2 Dy1 Cl1 77.1(4) . . ?
C1 Dy1 Cl1 93.8(4) . . ?
C1 Dy1 C2 30.6(3) . . ?
C5 Dy1 Cl1 124.2(4) . . ?
C5 Dy1 C3 51.1(4) . . ?
C5 Dy1 C2 50.9(4) . . ?
C5 Dy1 C1 30.8(3) . . ?
C4 Dy1 Cl1 125.5(4) . . ?
C4 Dy1 C3 31.2(3) . . ?
C4 Dy1 C2 51.3(4) . . ?
C4 Dy1 C1 51.4(4) . . ?
C4 Dy1 C5 31.4(3) . . ?
O1 Dy1 Cl1 88.2(3) . . ?
O1 Dy1 C3 74.5(5) . . ?
O1 Dy1 C2 98.6(5) . . ?
O1 Dy1 C1 125.1(5) . . ?
O1 Dy1 C5 115.2(5) . . ?
O1 Dy1 C4 83.9(5) . . ?
O1 Dy1 C2A 117.3(5) . . ?
O1 Dy1 C3A 86.5(5) . . ?
O1 Dy1 C4A 78.0(6) . . ?
O1 Dy1 C5A 103.7(5) . . ?
O1 Dy1 C1A 129.5(5) . . ?
C2A Dy1 Cl1 86.0(4) . . ?
C2A Dy1 C5A 51.0(5) . . ?
C2A Dy1 C1A 30.8(3) . . ?
C3A Dy1 Cl1 88.8(4) . . ?
C3A Dy1 C2A 31.0(3) . . ?
C3A Dy1 C5A 51.2(5) . . ?
C3A Dy1 C1A 50.9(5) . . ?
C4A Dy1 Cl1 118.3(4) . . ?
C4A Dy1 C2A 51.9(5) . . ?
C4A Dy1 C3A 31.4(4) . . ?
C4A Dy1 C5A 31.3(4) . . ?
C4A Dy1 C1A 51.5(5) . . ?
C5A Dy1 Cl1 136.3(5) . . ?
C5A Dy1 C1A 30.6(3) . . ?
C1A Dy1 Cl1 113.0(4) . . ?
Se1 Dy2 Cl4 76.56(9) . . ?
Cl2 Dy2 Se1 83.37(10) . . ?
Cl2 Dy2 Cl4 72.83(12) . . ?
Cl2 Dy2 Cl1 146.18(14) . . ?
Cl1 Dy2 Se1 82.38(11) . . ?
Cl1 Dy2 Cl4 74.08(13) . . ?
C12 Dy2 Se1 116.1(4) . . ?
C12 Dy2 Cl4 151.6(3) . . ?
C12 Dy2 Cl2 131.5(4) . . ?
C12 Dy2 Cl1 82.3(4) . . ?
C12 Dy2 C13 30.7(3) . . ?
C12 Dy2 C14 50.5(4) . . ?
C12 Dy2 C11 30.7(3) . . ?
C13 Dy2 Se1 135.1(3) . . ?
C13 Dy2 Cl4 148.3(3) . . ?
C13 Dy2 Cl2 104.0(4) . . ?
C13 Dy2 Cl1 107.7(4) . . ?
C13 Dy2 C14 30.5(3) . . ?
C14 Dy2 Se1 112.9(3) . . ?
C14 Dy2 Cl4 151.2(3) . . ?
C14 Dy2 Cl2 81.2(3) . . ?
C14 Dy2 Cl1 132.6(3) . . ?
C15 Dy2 Se1 85.6(3) . . ?
C15 Dy2 Cl4 157.0(4) . . ?
C15 Dy2 Cl2 91.0(3) . . ?
C15 Dy2 Cl1 118.1(3) . . ?
C15 Dy2 C12 50.6(4) . . ?
C15 Dy2 C13 50.6(4) . . ?
C15 Dy2 C14 30.6(3) . . ?
C15 Dy2 C11 30.8(3) . . ?
C11 Dy2 Se1 87.3(4) . . ?
C11 Dy2 Cl4 157.2(4) . . ?
C11 Dy2 Cl2 121.7(3) . . ?
C11 Dy2 Cl1 88.0(4) . . ?
C11 Dy2 C13 50.7(4) . . ?
C11 Dy2 C14 50.7(4) . . ?
O2 Dy2 Se1 149.2(3) . . ?
O2 Dy2 Cl4 72.8(4) . . ?
O2 Dy2 Cl2 90.3(3) . . ?
O2 Dy2 Cl1 86.5(3) . . ?
O2 Dy2 C12 90.6(5) . . ?
O2 Dy2 C13 75.7(5) . . ?
O2 Dy2 C14 95.7(5) . . ?
O2 Dy2 C15 124.8(5) . . ?
O2 Dy2 C11 121.0(5) . . ?
Dy1 Se1 Dy3 86.11(5) . . ?
Dy1 Se1 Dy2 86.48(6) . . ?
Dy2 Se1 Dy3 86.52(5) . . ?
Dy3 Cl4 Dy2 84.76(11) . . ?
Dy1 Cl4 Dy3 84.67(11) . . ?
Dy1 Cl4 Dy2 84.59(11) . . ?
Dy3 Cl2 Dy2 89.05(12) . . ?
Dy3 Cl3 Dy1 88.52(12) . . ?
Dy1 Cl1 Dy2 88.58(13) . . ?
C13 C12 Dy2 75.0(6) . . ?
C13 C12 C17 124.9(15) . . ?
C11 C12 Dy2 74.7(10) . . ?
C11 C12 C13 108.4(9) . . ?
C11 C12 C17 126.7(15) . . ?
C17 C12 Dy2 118.3(13) . . ?
C12 C13 Dy2 74.4(7) . . ?
C12 C13 C18 126.7(14) . . ?
C14 C13 Dy2 75.3(6) . . ?
C14 C13 C12 108.0(9) . . ?
C14 C13 C18 125.2(15) . . ?
C18 C13 Dy2 119.1(14) . . ?
C13 C14 Dy2 74.2(6) . . ?
C13 C14 C15 107.7(9) . . ?
C13 C14 C19 125.0(13) . . ?
C15 C14 Dy2 73.5(9) . . ?
C15 C14 C19 127.3(14) . . ?
C19 C14 Dy2 118.7(11) . . ?
C14 C15 Dy2 75.9(9) . . ?
C14 C15 C11 108.5(9) . . ?
C14 C15 C20 123.5(13) . . ?
C11 C15 Dy2 75.0(11) . . ?
C11 C15 C20 127.6(14) . . ?
C20 C15 Dy2 121.0(14) . . ?
C12 C11 Dy2 74.6(10) . . ?
C12 C11 C15 107.4(9) . . ?
C12 C11 C16 127.5(14) . . ?
C15 C11 Dy2 74.2(11) . . ?
C15 C11 C16 125.0(13) . . ?
C16 C11 Dy2 118.6(16) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C19 H19A 109.6 . . ?
C14 C19 H19B 109.2 . . ?
C14 C19 H19C 109.6 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C25 Dy3 72.7(6) . . ?
C21 C25 C24 107.5(9) . . ?
C21 C25 C30 125.5(13) . . ?
C24 C25 Dy3 73.5(9) . . ?
C24 C25 C30 126.9(13) . . ?
C30 C25 Dy3 120.7(12) . . ?
C25 C21 Dy3 76.4(6) . . ?
C25 C21 C22 108.6(9) . . ?
C25 C21 C26 126.4(12) . . ?
C22 C21 Dy3 74.1(6) . . ?
C22 C21 C26 124.8(12) . . ?
C26 C21 Dy3 120.0(11) . . ?
C21 C22 Dy3 74.7(6) . . ?
C21 C22 C23 107.6(9) . . ?
C21 C22 C27 125.3(12) . . ?
C23 C22 Dy3 74.5(9) . . ?
C23 C22 C27 127.1(12) . . ?
C27 C22 Dy3 117.9(11) . . ?
C22 C23 Dy3 74.2(9) . . ?
C22 C23 C28 125.3(12) . . ?
C24 C23 Dy3 75.4(10) . . ?
C24 C23 C22 107.9(9) . . ?
C24 C23 C28 126.6(13) . . ?
C28 C23 Dy3 120.6(14) . . ?
C25 C24 Dy3 75.7(9) . . ?
C25 C24 C29 124.6(12) . . ?
C23 C24 Dy3 73.5(10) . . ?
C23 C24 C25 108.3(9) . . ?
C23 C24 C29 126.5(12) . . ?
C29 C24 Dy3 123.8(14) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C3 Dy1 75.8(6) . . ?
C2 C3 C4 108.2(10) . . ?
C2 C3 C8 124.2(15) . . ?
C4 C3 Dy1 71.8(11) . . ?
C4 C3 C8 127.6(15) . . ?
C8 C3 Dy1 119.4(13) . . ?
C3 C2 Dy1 73.6(7) . . ?
C3 C2 C1 107.9(10) . . ?
C3 C2 C7 125.5(14) . . ?
C1 C2 Dy1 74.4(7) . . ?
C1 C2 C7 126.4(14) . . ?
C7 C2 Dy1 121.3(13) . . ?
C2 C1 Dy1 75.0(7) . . ?
C2 C1 C5 108.2(9) . . ?
C2 C1 C6 124.8(14) . . ?
C5 C1 Dy1 73.5(10) . . ?
C5 C1 C6 126.9(14) . . ?
C6 C1 Dy1 120.8(13) . . ?
C1 C5 Dy1 75.6(10) . . ?
C1 C5 C4 107.5(9) . . ?
C1 C5 C10 127.0(14) . . ?
C4 C5 Dy1 72.0(12) . . ?
C4 C5 C10 125.5(14) . . ?
C10 C5 Dy1 117.6(16) . . ?
C3 C4 Dy1 77.0(10) . . ?
C3 C4 C5 108.0(10) . . ?
C3 C4 C9 125.1(13) . . ?
C5 C4 Dy1 76.6(12) . . ?
C5 C4 C9 126.3(14) . . ?
C9 C4 Dy1 119.6(17) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C42 O3 Dy3 124.9(9) . . ?
C39 O3 Dy3 120.9(10) . . ?
C39 O3 C42 110.8(12) . . ?
O3 C42 H42A 110.6 . . ?
O3 C42 H42B 110.6 . . ?
O3 C42 C41 105.6(11) . . ?
H42A C42 H42B 108.8 . . ?
C41 C42 H42A 110.6 . . ?
C41 C42 H42B 110.6 . . ?
C42 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
H41A C41 H41B 109.1 . . ?
C40 C41 C42 103.1(11) . . ?
C40 C41 H41A 111.1 . . ?
C40 C41 H41B 111.1 . . ?
C41 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
H40A C40 H40B 109.0 . . ?
C39 C40 C41 104.1(11) . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
O3 C39 C40 105.7(12) . . ?
O3 C39 H39A 110.6 . . ?
O3 C39 H39B 110.6 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C31 O1 Dy1 122.9(12) . . ?
C34 O1 Dy1 124.7(11) . . ?
C34 O1 C31 108.8(14) . . ?
O1 C31 H31A 110.6 . . ?
O1 C31 H31B 110.6 . . ?
O1 C31 C32 105.7(13) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C31 C32 H32A 111.1 . . ?
C31 C32 H32B 111.1 . . ?
C31 C32 C33 103.5(11) . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
C32 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 C32 106.0(11) . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
O1 C34 C33 107.2(12) . . ?
O1 C34 H34A 110.3 . . ?
O1 C34 H34B 110.3 . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C35 O2 Dy2 124.9(10) . . ?
C35 O2 C38 108.1(12) . . ?
C38 O2 Dy2 123.4(10) . . ?
O2 C35 H35A 110.1 . . ?
O2 C35 H35B 110.1 . . ?
O2 C35 C36 107.8(12) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
C35 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C35 C36 C37 103.3(11) . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C36 C37 H37A 111.5 . . ?
C36 C37 H37B 111.5 . . ?
C36 C37 C38 101.5(11) . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 H37A 111.5 . . ?
C38 C37 H37B 111.5 . . ?
O2 C38 C37 105.4(11) . . ?
O2 C38 H38A 110.7 . . ?
O2 C38 H38B 110.7 . . ?
C37 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
C7A C2A Dy1 120.6(18) . . ?
C3A C2A Dy1 73.7(10) . . ?
C3A C2A C7A 126.7(15) . . ?
C1A C2A Dy1 75.3(11) . . ?
C1A C2A C7A 125.6(15) . . ?
C1A C2A C3A 107.6(11) . . ?
C2A C3A Dy1 75.2(11) . . ?
C2A C3A C8A 125.0(15) . . ?
C8A C3A Dy1 116.0(17) . . ?
C4A C3A Dy1 72.0(13) . . ?
C4A C3A C2A 108.0(11) . . ?
C4A C3A C8A 126.9(15) . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C3A C4A Dy1 76.6(13) . . ?
C3A C4A C9A 126.5(16) . . ?
C9A C4A Dy1 120(2) . . ?
C5A C4A Dy1 77.4(13) . . ?
C5A C4A C3A 107.9(11) . . ?
C5A C4A C9A 124.9(15) . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C4A C5A Dy1 71.3(13) . . ?
C4A C5A C10A 124.9(15) . . ?
C10A C5A Dy1 122.7(19) . . ?
C1A C5A Dy1 75.4(12) . . ?
C1A C5A C4A 107.9(11) . . ?
C1A C5A C10A 127.0(16) . . ?
C5A C10A H10D 109.5 . . ?
C5A C10A H10E 109.5 . . ?
C5A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C2A C1A Dy1 73.9(11) . . ?
C2A C1A C6A 125.9(15) . . ?
C5A C1A Dy1 74.0(12) . . ?
C5A C1A C2A 108.4(11) . . ?
C5A C1A C6A 125.2(15) . . ?
C6A C1A Dy1 124.5(18) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C25A C30A H30D 109.8 . . ?
C25A C30A H30E 109.2 . . ?
C25A C30A H30F 109.3 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.4 . . ?
H29E C29A H29F 109.5 . . ?
C24A C29A H29D 110.1 . . ?
C24A C29A H29E 106.1 . . ?
C24A C29A H29F 112.2 . . ?
C29A C24A Dy3 125(3) . . ?
C23A C24A Dy3 73.7(14) . . ?
C23A C24A C29A 126(2) . . ?
C23A C24A C25A 107.6(12) . . ?
C25A C24A Dy3 75.7(14) . . ?
C25A C24A C29A 125(2) . . ?
C24A C23A Dy3 75.2(15) . . ?
C24A C23A C28A 125.8(19) . . ?
C24A C23A C22A 108.1(12) . . ?
C28A C23A Dy3 122(3) . . ?
C22A C23A Dy3 74.3(14) . . ?
C22A C23A C28A 125.7(19) . . ?
C23A C28A H28D 109.5 . . ?
C23A C28A H28E 109.5 . . ?
C23A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C23A C22A Dy3 74.5(14) . . ?
C23A C22A C27A 125.8(19) . . ?
C27A C22A Dy3 121(3) . . ?
C21A C22A Dy3 74.6(12) . . ?
C21A C22A C23A 108.1(12) . . ?
C21A C22A C27A 125.9(19) . . ?
C22A C27A H27D 109.7 . . ?
C22A C27A H27E 109.2 . . ?
C22A C27A H27F 109.4 . . ?
H27D C27A H27E 109.4 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C22A C21A Dy3 74.2(12) . . ?
C22A C21A C26A 125.6(19) . . ?
C26A C21A Dy3 121(3) . . ?
C25A C21A Dy3 76.4(13) . . ?
C25A C21A C22A 107.7(12) . . ?
C25A C21A C26A 126(2) . . ?
C21A C26A H26D 109.6 . . ?
C21A C26A H26E 109.4 . . ?
C21A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.4 . . ?
C30A C25A Dy3 125(3) . . ?
C24A C25A Dy3 73.5(14) . . ?
C24A C25A C30A 124.9(19) . . ?
C21A C25A Dy3 72.7(12) . . ?
C21A C25A C30A 126.5(19) . . ?
C21A C25A C24A 108.4(12) . . ?

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
Dy3 C25 C21 C22 67.8(6) . . . . ?
Dy3 C25 C21 C26 -117.5(15) . . . . ?
Dy3 C25 C24 C23 -66.9(14) . . . . ?
Dy3 C25 C24 C29 121(2) . . . . ?
Dy3 C21 C22 C23 67.8(11) . . . . ?
Dy3 C21 C22 C27 -113.6(15) . . . . ?
Dy3 C22 C23 C24 68.5(14) . . . . ?
Dy3 C22 C23 C28 -117(2) . . . . ?
Dy3 C23 C24 C25 68.3(13) . . . . ?
Dy3 C23 C24 C29 -120(2) . . . . ?
Dy3 O3 C42 C41 -171.6(13) . . . . ?
Dy3 O3 C39 C40 151.6(15) . . . . ?
Dy3 C24A C23A C28A 119(4) . . . . ?
Dy3 C24A C23A C22A -68(2) . . . . ?
Dy3 C24A C25A C30A -121(4) . . . . ?
Dy3 C24A C25A C21A 64.8(19) . . . . ?
Dy3 C23A C22A C27A 117(4) . . . . ?
Dy3 C23A C22A C21A -67.6(18) . . . . ?
Dy3 C22A C21A C26A 117(4) . . . . ?
Dy3 C22A C21A C25A -69.7(18) . . . . ?
Dy3 C21A C25A C30A 121(4) . . . . ?
Dy3 C21A C25A C24A -65(2) . . . . ?
Dy1 C3 C2 C1 67.0(7) . . . . ?
Dy1 C3 C2 C7 -117.1(16) . . . . ?
Dy1 C3 C4 C5 -71.0(16) . . . . ?
Dy1 C3 C4 C9 117(2) . . . . ?
Dy1 C2 C1 C5 66.6(12) . . . . ?
Dy1 C2 C1 C6 -117.4(16) . . . . ?
Dy1 C1 C5 C4 65.5(16) . . . . ?
Dy1 C1 C5 C10 -114(2) . . . . ?
Dy1 C5 C4 C3 71.3(15) . . . . ?
Dy1 C5 C4 C9 -117(3) . . . . ?
Dy1 O1 C31 C32 -130.2(17) . . . . ?
Dy1 O1 C34 C33 141.5(18) . . . . ?
Dy1 C2A C3A C8A 112(2) . . . . ?
Dy1 C2A C3A C4A -65.0(17) . . . . ?
Dy1 C2A C1A C5A 66.5(16) . . . . ?
Dy1 C2A C1A C6A -121(3) . . . . ?
Dy1 C3A C4A C9A 117(3) . . . . ?
Dy1 C3A C4A C5A -71.8(18) . . . . ?
Dy1 C4A C5A C10A 117(3) . . . . ?
Dy1 C4A C5A C1A -67.1(17) . . . . ?
Dy1 C5A C1A C2A -66.5(16) . . . . ?
Dy1 C5A C1A C6A 121(3) . . . . ?
Dy2 C12 C13 C14 68.4(6) . . . . ?
Dy2 C12 C13 C18 -115.0(17) . . . . ?
Dy2 C12 C11 C15 -67.5(15) . . . . ?
Dy2 C12 C11 C16 114(2) . . . . ?
Dy2 C13 C14 C15 66.5(11) . . . . ?
Dy2 C13 C14 C19 -114.3(14) . . . . ?
Dy2 C14 C15 C11 68.6(15) . . . . ?
Dy2 C14 C15 C20 -118(2) . . . . ?
Dy2 C15 C11 C12 67.8(14) . . . . ?
Dy2 C15 C11 C16 -114(2) . . . . ?
Dy2 O2 C35 C36 156.9(16) . . . . ?
Dy2 O2 C38 C37 -135.1(13) . . . . ?
C12 C13 C14 Dy2 -67.8(7) . . . . ?
C12 C13 C14 C15 -1.3(12) . . . . ?
C12 C13 C14 C19 177.9(15) . . . . ?
C13 C12 C11 Dy2 68.0(9) . . . . ?
C13 C12 C11 C15 1(2) . . . . ?
C13 C12 C11 C16 -177(2) . . . . ?
C13 C14 C15 Dy2 -66.9(8) . . . . ?
C13 C14 C15 C11 1.6(19) . . . . ?
C13 C14 C15 C20 175.0(18) . . . . ?
C14 C15 C11 Dy2 -69.1(13) . . . . ?
C14 C15 C11 C12 -1(2) . . . . ?
C14 C15 C11 C16 177(2) . . . . ?
C11 C12 C13 Dy2 -67.9(12) . . . . ?
C11 C12 C13 C14 0.5(13) . . . . ?
C11 C12 C13 C18 177(2) . . . . ?
C20 C15 C11 Dy2 118(2) . . . . ?
C20 C15 C11 C12 -174(2) . . . . ?
C20 C15 C11 C16 4(4) . . . . ?
C19 C14 C15 Dy2 113.9(17) . . . . ?
C19 C14 C15 C11 -177.6(18) . . . . ?
C19 C14 C15 C20 -4(3) . . . . ?
C18 C13 C14 Dy2 115.5(17) . . . . ?
C18 C13 C14 C15 -178(2) . . . . ?
C18 C13 C14 C19 1(2) . . . . ?
C17 C12 C13 Dy2 114.2(16) . . . . ?
C17 C12 C13 C14 -177.4(17) . . . . ?
C17 C12 C13 C18 -1(2) . . . . ?
C17 C12 C11 Dy2 -114.1(18) . . . . ?
C17 C12 C11 C15 178.3(19) . . . . ?
C17 C12 C11 C16 0(4) . . . . ?
C25 C21 C22 Dy3 -69.3(6) . . . . ?
C25 C21 C22 C23 -1.6(11) . . . . ?
C25 C21 C22 C27 177.1(16) . . . . ?
C21 C25 C24 Dy3 65.3(8) . . . . ?
C21 C25 C24 C23 -1.6(18) . . . . ?
C21 C25 C24 C29 -173.2(17) . . . . ?
C21 C22 C23 Dy3 -67.9(8) . . . . ?
C21 C22 C23 C24 0.6(18) . . . . ?
C21 C22 C23 C28 175.6(18) . . . . ?
C22 C23 C24 Dy3 -67.7(12) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C22 C23 C24 C29 172.1(19) . . . . ?
C24 C25 C21 Dy3 -65.8(11) . . . . ?
C24 C25 C21 C22 1.9(11) . . . . ?
C24 C25 C21 C26 176.7(17) . . . . ?
C28 C23 C24 Dy3 117(2) . . . . ?
C28 C23 C24 C25 -174.3(19) . . . . ?
C28 C23 C24 C29 -3(4) . . . . ?
C27 C22 C23 Dy3 113.5(17) . . . . ?
C27 C22 C23 C24 -178.0(17) . . . . ?
C27 C22 C23 C28 -3(3) . . . . ?
C26 C21 C22 Dy3 115.8(14) . . . . ?
C26 C21 C22 C23 -176.5(17) . . . . ?
C26 C21 C22 C27 2(2) . . . . ?
C30 C25 C21 Dy3 115.8(15) . . . . ?
C30 C25 C21 C22 -176.4(16) . . . . ?
C30 C25 C21 C26 -2(2) . . . . ?
C30 C25 C24 Dy3 -116.3(17) . . . . ?
C30 C25 C24 C23 176.8(18) . . . . ?
C30 C25 C24 C29 5(3) . . . . ?
C3 C2 C1 Dy1 -66.5(7) . . . . ?
C3 C2 C1 C5 0.1(12) . . . . ?
C3 C2 C1 C6 176.1(17) . . . . ?
C2 C3 C4 Dy1 67.7(9) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C2 C3 C4 C9 -175(2) . . . . ?
C2 C1 C5 Dy1 -67.6(9) . . . . ?
C2 C1 C5 C4 -2(2) . . . . ?
C2 C1 C5 C10 178(2) . . . . ?
C1 C5 C4 Dy1 -67.9(14) . . . . ?
C1 C5 C4 C3 3(2) . . . . ?
C1 C5 C4 C9 175(2) . . . . ?
C4 C3 C2 Dy1 -65.0(12) . . . . ?
C4 C3 C2 C1 2.0(13) . . . . ?
C4 C3 C2 C7 178(2) . . . . ?
C10 C5 C4 Dy1 112(2) . . . . ?
C10 C5 C4 C3 -177(2) . . . . ?
C10 C5 C4 C9 -6(4) . . . . ?
C6 C1 C5 Dy1 116.5(18) . . . . ?
C6 C1 C5 C4 -178(2) . . . . ?
C6 C1 C5 C10 3(4) . . . . ?
C7 C2 C1 Dy1 117.7(16) . . . . ?
C7 C2 C1 C5 -176(2) . . . . ?
C7 C2 C1 C6 0(2) . . . . ?
C8 C3 C2 Dy1 116.1(16) . . . . ?
C8 C3 C2 C1 -176.9(17) . . . . ?
C8 C3 C2 C7 -1(2) . . . . ?
C8 C3 C4 Dy1 -113.5(19) . . . . ?
C8 C3 C4 C5 175(2) . . . . ?
C8 C3 C4 C9 4(4) . . . . ?
O3 C42 C41 C40 28(2) . . . . ?
C42 O3 C39 C40 -8(2) . . . . ?
C42 C41 C40 C39 -33(3) . . . . ?
C41 C40 C39 O3 26(3) . . . . ?
C39 O3 C42 C41 -13(2) . . . . ?
O1 C31 C32 C33 -29(3) . . . . ?
C31 O1 C34 C33 -18(3) . . . . ?
C31 C32 C33 C34 18(3) . . . . ?
C32 C33 C34 O1 -1(3) . . . . ?
C34 O1 C31 C32 29(3) . . . . ?
O2 C35 C36 C37 -21(3) . . . . ?
C35 O2 C38 C37 24(2) . . . . ?
C35 C36 C37 C38 34(3) . . . . ?
C36 C37 C38 O2 -36(2) . . . . ?
C38 O2 C35 C36 -2(3) . . . . ?
C7A C2A C3A Dy1 -116(3) . . . . ?
C7A C2A C3A C8A -5(4) . . . . ?
C7A C2A C3A C4A 179(3) . . . . ?
C7A C2A C1A Dy1 117(3) . . . . ?
C7A C2A C1A C5A -176(3) . . . . ?
C7A C2A C1A C6A -4(4) . . . . ?
C2A C3A C4A Dy1 67.2(15) . . . . ?
C2A C3A C4A C9A -176(3) . . . . ?
C2A C3A C4A C5A -5(3) . . . . ?
C3A C2A C1A Dy1 -67.3(14) . . . . ?
C3A C2A C1A C5A -1(3) . . . . ?
C3A C2A C1A C6A 171(3) . . . . ?
C3A C4A C5A Dy1 71.2(18) . . . . ?
C3A C4A C5A C10A -171(3) . . . . ?
C3A C4A C5A C1A 4(3) . . . . ?
C8A C3A C4A Dy1 -109(3) . . . . ?
C8A C3A C4A C9A 8(5) . . . . ?
C8A C3A C4A C5A 179(3) . . . . ?
C4A C5A C1A Dy1 64.3(18) . . . . ?
C4A C5A C1A C2A -2(3) . . . . ?
C4A C5A C1A C6A -174(3) . . . . ?
C9A C4A C5A Dy1 -118(3) . . . . ?
C9A C4A C5A C10A 0(5) . . . . ?
C9A C4A C5A C1A 175(3) . . . . ?
C10A C5A C1A Dy1 -120(3) . . . . ?
C10A C5A C1A C2A 173(3) . . . . ?
C10A C5A C1A C6A 1(4) . . . . ?
C1A C2A C3A Dy1 68.3(15) . . . . ?
C1A C2A C3A C8A 180(2) . . . . ?
C1A C2A C3A C4A 3(3) . . . . ?
C29A C24A C23A Dy3 -121(4) . . . . ?
C29A C24A C23A C28A -2(6) . . . . ?
C29A C24A C23A C22A 171(4) . . . . ?
C29A C24A C25A Dy3 122(4) . . . . ?
C29A C24A C25A C30A 1(6) . . . . ?
C29A C24A C25A C21A -173(4) . . . . ?
C24A C23A C22A Dy3 68(2) . . . . ?
C24A C23A C22A C27A -175(4) . . . . ?
C24A C23A C22A C21A 1(3) . . . . ?
C23A C24A C25A Dy3 -67(2) . . . . ?
C23A C24A C25A C30A 172(4) . . . . ?
C23A C24A C25A C21A -3(3) . . . . ?
C23A C22A C21A Dy3 67.6(19) . . . . ?
C23A C22A C21A C26A -175(4) . . . . ?
C23A C22A C21A C25A -2(3) . . . . ?
C28A C23A C22A Dy3 -118(4) . . . . ?
C28A C23A C22A C27A -1(6) . . . . ?
C28A C23A C22A C21A 174(4) . . . . ?
C22A C21A C25A Dy3 68.2(17) . . . . ?
C22A C21A C25A C30A -171(4) . . . . ?
C22A C21A C25A C24A 3(3) . . . . ?
C27A C22A C21A Dy3 -117(4) . . . . ?
C27A C22A C21A C26A 0(6) . . . . ?
C27A C22A C21A C25A 173(4) . . . . ?
C26A C21A C25A Dy3 -119(4) . . . . ?
C26A C21A C25A C30A 2(6) . . . . ?
C26A C21A C25A C24A 176(4) . . . . ?
C25A C24A C23A Dy3 69(2) . . . . ?
C25A C24A C23A C28A -172(4) . . . . ?
C25A C24A C23A C22A 1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9860(7)
2 0.0140(7)

####################################################################### 
# 
# 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_mp_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2344970'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H69 Cl4 Gd3 O3 Se'
_chemical_formula_sum            'C42 H69 Cl4 Gd3 O3 Se'
_chemical_formula_weight         1314.48
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5326(6)
_cell_length_b                   20.0475(12)
_cell_length_c                   18.8177(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.071(2)
_cell_angle_gamma                90
_cell_volume                     4727.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8320
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.575
_exptl_absorpt_coefficient_mu    5.191
_exptl_absorpt_correction_T_max  0.0206
_exptl_absorpt_correction_T_min  0.0047
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1048 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.2282.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37437
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5857
_reflns_number_total             8186
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.305
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8186
_refine_ls_number_restraints     1251
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.011
_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)+(0.0639P)²+126.9259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C11 = C15-C14 = C11-C12 = C12-C13 = C13-C14
 1.42 with sigma of 0.02
 C1-C6 = C2-C7
 1.5 with sigma of 0.02
 C21-C26 = C22-C27 = C23-C28
 1.51 with sigma of 0.02
 C15-C20 = C14-C19
 1.5 with sigma of 0.02
 C11-C16 = C12-C17 = C13-C18
 1.51 with sigma of 0.02
 C1-C5 = C1-C2 = C5-C4 = C4-C3 = C3-C2
 1.42 with sigma of 0.02
 C5-C10 = C4-C9 = C3-C8
 1.51 with sigma of 0.02
 C25-C21 = C25-C24 = C21-C22 = C22-C23 = C23-C24
 1.42 with sigma of 0.02
 C25-C30 = C24-C29
 1.5 with sigma of 0.02
 O2-C38 = O2-C35
 1.44 with sigma of 0.02
 C38-C37 = C36-C35
 1.53 with sigma of 0.02
 C37-C36
 1.54 with sigma of 0.02
 O1-C31 = O1-C34
 1.44 with sigma of 0.02
 C31-C32 = C33-C34
 1.53 with sigma of 0.02
 C32-C33
 1.54 with sigma of 0.02
 O3-C42 = O3-C39
 1.44 with sigma of 0.02
 C42-C41 = C40-C39
 1.53 with sigma of 0.02
 C41-C40
 1.54 with sigma of 0.02
 C22-C28 = C23-C29
 2.61 with sigma of 0.04
 C5-C3 = C4-C2
 2.3 with sigma of 0.04
 O3-C41 = O3-C40 = C42-C40 = C41-C39
 2.38 with sigma of 0.04
 C11-C13 = C12-C14
 2.3 with sigma of 0.04
 C21-C23 = C22-C24
 2.3 with sigma of 0.04
 C15-C12 = C15-C13
 2.29 with sigma of 0.04
 C1-C4 = C1-C3
 2.29 with sigma of 0.04
 C25-C22 = C25-C23
 2.29 with sigma of 0.04
 O2-C37 = O2-C36 = C38-C36 = C37-C35
 2.38 with sigma of 0.04
 C15-C16 = C15-C19 = C11-C17
 2.6 with sigma of 0.04
 C12-C18 = C13-C19
 2.61 with sigma of 0.04
 C1-C10 = C1-C7 = C5-C9
 2.6 with sigma of 0.04
 C4-C8 = C3-C7
 2.61 with sigma of 0.04
 C25-C26 = C25-C29 = C21-C27
 2.6 with sigma of 0.04
 O1-C32 = O1-C33 = C31-C33 = C32-C34
 2.38 with sigma of 0.04
 C25-C30 \\sim C21-C26 \\sim C22-C27 \\sim C23-C28 \\sim C24-C29
 with sigma of 0.02
 C1-C6 \\sim C5-C10 \\sim C4-C9 \\sim C3-C8 \\sim C2-C7
 with sigma of 0.02
 C30-C21 \\sim C30-C24 \\sim C26-C25 \\sim C26-C22 \\sim C27-C21 \\sim C27-C23
\\sim C28-C22 \\sim C28-C24
 \\sim C29-C23 \\sim C29-C25
 with sigma of 0.04
 C6-C5 \\sim C6-C2 \\sim C10-C1 \\sim C10-C4 \\sim C9-C5 \\sim C9-C3 \\sim
C8-C4 \\sim C8-C2 \\sim C7-C3 \\sim C7-C1
 with sigma of 0.04
 O3-C41 \\sim O3-C40
 with sigma of 0.04
 O1-C32 \\sim O1-C33
 with sigma of 0.04
 C42-C41 \\sim C41-C40 \\sim C40-C39
 with sigma of 0.02
 C32-C34 \\sim C31-C33
 with sigma of 0.04
 C15-C11 \\sim C11-C12 \\sim C12-C13 \\sim C13-C14 \\sim C14-C15
 with sigma of 0.02
 O3-C42 \\sim O3-C39
 with sigma of 0.02
 C15-C12 \\sim C11-C13 \\sim C12-C14 \\sim C14-C11 \\sim C15-C13
 with sigma of 0.04
 C41-C39 \\sim C42-C40
 with sigma of 0.04
 C15-C20 \\sim C11-C16 \\sim C12-C17 \\sim C13-C18 \\sim C14-C19
 with sigma of 0.02
 C20-C11 \\sim C20-C14 \\sim C16-C15 \\sim C16-C12 \\sim C17-C11 \\sim C17-C13
\\sim C18-C12 \\sim C18-C14
 \\sim C19-C13 \\sim C19-C15
 with sigma of 0.04
 C1-C5 \\sim C5-C4 \\sim C4-C3 \\sim C3-C2 \\sim C2-C1
 with sigma of 0.02
 C1-C4 \\sim C5-C3 \\sim C4-C2 \\sim C2-C5 \\sim C1-C3
 with sigma of 0.04
 C25-C21 \\sim C21-C22 \\sim C22-C23 \\sim C23-C24 \\sim C24-C25
 with sigma of 0.02
 C25-C22 \\sim C21-C23 \\sim C22-C24 \\sim C24-C21 \\sim C25-C23
 with sigma of 0.04
 C38-C37 \\sim C37-C36 \\sim C36-C35
 with sigma of 0.02
 O2-C38 \\sim O2-C35
 with sigma of 0.02
 O2-C37 \\sim O2-C36
 with sigma of 0.04
 C37-C35 \\sim C38-C36
 with sigma of 0.04
 C31-C32 \\sim C32-C33 \\sim C33-C34
 with sigma of 0.02
 O1-C31 \\sim O1-C34
 with sigma of 0.02
3. Restrained planarity
 C1, C5, C4, C3, C2, C7, C8, C9, C10, C6
 with sigma of 0.1
 C25, C21, C22, C23, C24, C29, C28, C27, C26, C30
 with sigma of 0.1
 C15, C11, C12, C13, C14, C19, C18, C17, C16, C20
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C25 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C29 \\sim C28 \\sim C27 \\sim
C26 \\sim C30: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O1 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C7 \\sim C8 \\sim C9 \\sim C10
\\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C15 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C19 \\sim C18 \\sim C17 \\sim
C16 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O2 \\sim C38 \\sim C37 \\sim C36 \\sim C35: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O3 \\sim C42 \\sim C41 \\sim C40 \\sim C39: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C27) \\sim Ueq, Uanis(Gd2) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Se1)
\\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Gd3) \\sim Ueq, Uanis(Gd1) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(O3) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(O1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C41) \\sim
Ueq, Uanis(C40) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C25, C21, C22, C23, C24, C29, C28, C27, C26, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C5, C4, C3, C2, C7, C8, C9, C10, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C11, C12, C13, C14, C19, C18, C17, C16, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C38, C37, C36, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C42, C41, C40, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 C6(H6A,H6B,H6C), C28(H28A,H28B,H28C)
6.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C37(H37A,H37B), C36(H36A,H36B), C35(H35A,H35B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C42(H42A,H42B),
 C41(H41A,H41B), C40(H40A,H40B), C39(H39A,H39B)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Gd2 Gd 0.51540(6) 0.20512(4) 0.74151(4) 0.0379(2) Uani 1 1 d . U . . .
Gd1 Gd 0.51659(6) 0.39907(4) 0.74770(4) 0.0329(2) Uani 1 1 d . U . . .
Gd3 Gd 0.74410(6) 0.30428(4) 0.65437(4) 0.0417(2) Uani 1 1 d . U . . .
Se1 Se 0.51943(13) 0.30464(8) 0.63447(8) 0.0411(4) Uani 1 1 d . U . . .
Cl4 Cl 0.6680(3) 0.30089(19) 0.79807(18) 0.0362(7) Uani 1 1 d . U . . .
Cl1 Cl 0.3994(3) 0.30084(19) 0.8142(2) 0.0401(8) Uani 1 1 d . U . . .
Cl3 Cl 0.7126(3) 0.43589(19) 0.6933(2) 0.0389(8) Uani 1 1 d . U . . .
Cl2 Cl 0.7112(4) 0.1705(2) 0.6837(2) 0.0518(10) Uani 1 1 d . U . . .
C15 C 0.3268(10) 0.1390(6) 0.7455(6) 0.055(3) Uani 1 1 d D U . . .
C11 C 0.4053(11) 0.0905(7) 0.7573(7) 0.079(5) Uani 1 1 d D U . . .
C12 C 0.4628(12) 0.0829(7) 0.6949(8) 0.083(5) Uani 1 1 d D U . . .
C13 C 0.4205(14) 0.1270(9) 0.6436(7) 0.075(4) Uani 1 1 d D U . . .
C14 C 0.3374(11) 0.1623(7) 0.6757(7) 0.056(4) Uani 1 1 d D U . . .
C19 C 0.2634(16) 0.2117(9) 0.6400(12) 0.087(7) Uani 1 1 d D U . . .
H19A H 0.247221 0.247762 0.673195 0.131 Uiso 1 1 calc R U . . .
H19B H 0.197138 0.189152 0.625439 0.131 Uiso 1 1 calc R U . . .
H19C H 0.297792 0.230246 0.597994 0.131 Uiso 1 1 calc R U . . .
C18 C 0.4522(19) 0.1321(12) 0.5669(8) 0.104(7) Uani 1 1 d D U . . .
H18A H 0.434307 0.176586 0.548769 0.156 Uiso 1 1 calc R U . . .
H18B H 0.413694 0.098330 0.538852 0.156 Uiso 1 1 calc R U . . .
H18C H 0.529188 0.124651 0.563348 0.156 Uiso 1 1 calc R U . . .
C17 C 0.5494(18) 0.0327(12) 0.6796(15) 0.127(9) Uani 1 1 d D U . . .
H17A H 0.613494 0.056079 0.663935 0.190 Uiso 1 1 calc R U . . .
H17B H 0.524617 0.002157 0.642094 0.190 Uiso 1 1 calc R U . . .
H17C H 0.566328 0.007216 0.722814 0.190 Uiso 1 1 calc R U . . .
C16 C 0.416(2) 0.0493(12) 0.8243(11) 0.121(9) Uani 1 1 d D U . . .
H16A H 0.488889 0.031903 0.828681 0.181 Uiso 1 1 calc R U . . .
H16B H 0.365420 0.012058 0.822036 0.181 Uiso 1 1 calc R U . . .
H16C H 0.400629 0.077262 0.865573 0.181 Uiso 1 1 calc R U . . .
C20 C 0.2439(17) 0.1598(12) 0.7984(12) 0.102(7) Uani 1 1 d D U . . .
H20A H 0.278870 0.169502 0.844210 0.154 Uiso 1 1 calc R U . . .
H20B H 0.192227 0.123612 0.804225 0.154 Uiso 1 1 calc R U . . .
H20C H 0.206834 0.199796 0.780943 0.154 Uiso 1 1 calc R U . . .
C1 C 0.3265(10) 0.4412(6) 0.6997(7) 0.059(4) Uani 1 1 d D U . . .
C5 C 0.3405(9) 0.4711(6) 0.7669(7) 0.057(4) Uani 1 1 d D U . . .
C4 C 0.4230(10) 0.5191(6) 0.7624(6) 0.051(3) Uani 1 1 d D U . . .
C3 C 0.4616(11) 0.5178(7) 0.6927(6) 0.054(3) Uani 1 1 d D U . . .
C2 C 0.4011(11) 0.4702(7) 0.6536(7) 0.060(4) Uani 1 1 d D U . . .
C7 C 0.4095(19) 0.4553(11) 0.5759(8) 0.095(7) Uani 1 1 d D U . . .
H7A H 0.476079 0.474028 0.558013 0.142 Uiso 1 1 calc R U . . .
H7B H 0.348732 0.475143 0.550080 0.142 Uiso 1 1 calc R U . . .
H7C H 0.409243 0.406861 0.568640 0.142 Uiso 1 1 calc R U . . .
C8 C 0.5443(14) 0.5623(10) 0.6607(12) 0.085(6) Uani 1 1 d D U . . .
H8A H 0.509362 0.594643 0.628944 0.128 Uiso 1 1 calc R U . . .
H8B H 0.594448 0.535210 0.633676 0.128 Uiso 1 1 calc R U . . .
H8C H 0.583101 0.586021 0.698689 0.128 Uiso 1 1 calc R U . . .
C9 C 0.4582(17) 0.5664(9) 0.8205(10) 0.079(6) Uani 1 1 d D U . . .
H9A H 0.471574 0.541352 0.864488 0.119 Uiso 1 1 calc R U . . .
H9B H 0.402029 0.599494 0.828249 0.119 Uiso 1 1 calc R U . . .
H9C H 0.523748 0.589106 0.806509 0.119 Uiso 1 1 calc R U . . .
C10 C 0.2773(17) 0.4582(11) 0.8325(9) 0.086(6) Uani 1 1 d D U . . .
H10A H 0.326166 0.451765 0.873142 0.128 Uiso 1 1 calc R U . . .
H10B H 0.233734 0.418097 0.825540 0.128 Uiso 1 1 calc R U . . .
H10C H 0.230770 0.496480 0.841488 0.128 Uiso 1 1 calc R U . . .
C6 C 0.2412(15) 0.3906(10) 0.6816(13) 0.092(7) Uani 1 1 d D U . . .
H6A H 0.271265 0.355346 0.651969 0.139 Uiso 1 1 d R U . . .
H6B H 0.182515 0.412566 0.655559 0.139 Uiso 1 1 d R U . . .
H6C H 0.214305 0.371116 0.725499 0.139 Uiso 1 1 d R U . . .
C25 C 0.7359(12) 0.3288(7) 0.5096(8) 0.087(5) Uani 1 1 d D U . . .
C21 C 0.7745(10) 0.2637(7) 0.5207(7) 0.063(4) Uani 1 1 d D U . . .
C22 C 0.8768(10) 0.2683(6) 0.5550(7) 0.063(4) Uani 1 1 d D U . . .
C23 C 0.8982(11) 0.3373(7) 0.5657(9) 0.063(4) Uani 1 1 d D U . . .
C24 C 0.8108(13) 0.3742(7) 0.5376(11) 0.087(5) Uani 1 1 d D U . . .
C29 C 0.805(2) 0.4486(8) 0.5301(16) 0.134(9) Uani 1 1 d D U . . .
H29A H 0.730888 0.462075 0.521050 0.201 Uiso 1 1 calc R U . . .
H29B H 0.849115 0.462830 0.490365 0.201 Uiso 1 1 calc R U . . .
H29C H 0.831499 0.469633 0.574064 0.201 Uiso 1 1 calc R U . . .
C28 C 0.9969(16) 0.3682(13) 0.5978(13) 0.110(8) Uani 1 1 d D U . . .
H28A H 0.978052 0.409514 0.622375 0.166 Uiso 1 1 d R U . . .
H28B H 1.029412 0.336884 0.631765 0.166 Uiso 1 1 d R U . . .
H28C H 1.047662 0.378184 0.560235 0.166 Uiso 1 1 d R U . . .
C27 C 0.9502(17) 0.2110(10) 0.5711(13) 0.094(7) Uani 1 1 d D U . . .
H27A H 1.011165 0.226684 0.599780 0.141 Uiso 1 1 calc R U . . .
H27B H 0.975636 0.191977 0.526498 0.141 Uiso 1 1 calc R U . . .
H27C H 0.911589 0.176707 0.597457 0.141 Uiso 1 1 calc R U . . .
C26 C 0.719(2) 0.2012(10) 0.4956(14) 0.113(8) Uani 1 1 d D U . . .
H26A H 0.754520 0.162287 0.517253 0.169 Uiso 1 1 calc R U . . .
H26B H 0.723367 0.198142 0.443769 0.169 Uiso 1 1 calc R U . . .
H26C H 0.644461 0.202342 0.509508 0.169 Uiso 1 1 calc R U . . .
C30 C 0.6313(17) 0.3488(15) 0.4750(14) 0.130(9) Uani 1 1 d D U . . .
H30A H 0.599941 0.310264 0.450326 0.194 Uiso 1 1 calc R U . . .
H30B H 0.643569 0.384695 0.440827 0.194 Uiso 1 1 calc R U . . .
H30C H 0.582410 0.364387 0.511521 0.194 Uiso 1 1 calc R U . . .
O2 O 0.5869(8) 0.1602(5) 0.8534(5) 0.044(2) Uani 1 1 d D U . . .
C38 C 0.5645(12) 0.1889(9) 0.9226(7) 0.052(4) Uani 1 1 d D U . . .
H38A H 0.513425 0.160624 0.948566 0.062 Uiso 1 1 calc R U . . .
H38B H 0.533800 0.234148 0.917277 0.062 Uiso 1 1 calc R U . . .
C37 C 0.6712(14) 0.1918(10) 0.9621(10) 0.080(5) Uani 1 1 d D U . . .
H37A H 0.712692 0.231604 0.948439 0.096 Uiso 1 1 calc R U . . .
H37B H 0.661849 0.191763 1.014254 0.096 Uiso 1 1 calc R U . . .
C36 C 0.7237(17) 0.1284(11) 0.9375(10) 0.092(6) Uani 1 1 d D U . . .
H36A H 0.702111 0.089884 0.966873 0.111 Uiso 1 1 calc R U . . .
H36B H 0.802463 0.132441 0.939525 0.111 Uiso 1 1 calc R U . . .
C35 C 0.6835(15) 0.1207(11) 0.8613(9) 0.074(5) Uani 1 1 d D U . . .
H35A H 0.738078 0.136475 0.827891 0.089 Uiso 1 1 calc R U . . .
H35B H 0.668030 0.073186 0.850859 0.089 Uiso 1 1 calc R U . . .
O1 O 0.5895(8) 0.4400(5) 0.8625(5) 0.042(2) Uani 1 1 d D U . . .
C31 C 0.5632(12) 0.4080(9) 0.9289(7) 0.055(4) Uani 1 1 d D U . . .
H31A H 0.544200 0.360695 0.920716 0.066 Uiso 1 1 calc R U . . .
H31B H 0.501944 0.430732 0.950931 0.066 Uiso 1 1 calc R U . . .
C32 C 0.6620(16) 0.4133(10) 0.9767(10) 0.080(5) Uani 1 1 d D U . . .
H32A H 0.710955 0.375261 0.969482 0.097 Uiso 1 1 calc R U . . .
H32B H 0.642811 0.415499 1.027496 0.097 Uiso 1 1 calc R U . . .
C33 C 0.7112(17) 0.4789(10) 0.9517(8) 0.078(5) Uani 1 1 d D U . . .
H33A H 0.675835 0.517915 0.973359 0.094 Uiso 1 1 calc R U . . .
H33B H 0.788699 0.480700 0.962741 0.094 Uiso 1 1 calc R U . . .
C34 C 0.6893(12) 0.4757(9) 0.8716(8) 0.055(4) Uani 1 1 d D U . . .
H34A H 0.683329 0.521160 0.851342 0.066 Uiso 1 1 calc R U . . .
H34B H 0.747578 0.451811 0.847512 0.066 Uiso 1 1 calc R U . . .
O3 O 0.9028(9) 0.2994(6) 0.7363(6) 0.058(3) Uani 1 1 d D U . . .
C42 C 0.9389(18) 0.3570(8) 0.7765(9) 0.073(5) Uani 1 1 d D U . . .
H42A H 0.879039 0.388340 0.783741 0.087 Uiso 1 1 calc R U . . .
H42B H 0.995914 0.380599 0.750923 0.087 Uiso 1 1 calc R U . . .
C41 C 0.981(2) 0.3314(9) 0.8472(10) 0.094(6) Uani 1 1 d D U . . .
H41A H 0.945653 0.354676 0.886787 0.113 Uiso 1 1 calc R U . . .
H41B H 1.058869 0.338937 0.851589 0.113 Uiso 1 1 calc R U . . .
C40 C 0.956(2) 0.2573(9) 0.8490(10) 0.103(6) Uani 1 1 d D U . . .
H40A H 1.015778 0.231842 0.871042 0.123 Uiso 1 1 calc R U . . .
H40B H 0.890216 0.248440 0.875651 0.123 Uiso 1 1 calc R U . . .
C39 C 0.9414(19) 0.2393(9) 0.7714(10) 0.078(5) Uani 1 1 d D U . . .
H39A H 1.010019 0.224905 0.751149 0.094 Uiso 1 1 calc R U . . .
H39B H 0.889005 0.202677 0.765661 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd2 Gd1 3.8901(10) . ?
Gd2 Gd3 3.8770(12) . ?
Gd2 Se1 2.8362(18) . ?
Gd2 Cl4 2.899(4) . ?
Gd2 Cl1 2.783(4) . ?
Gd2 Cl2 2.790(4) . ?
Gd2 C15 2.713(13) . ?
Gd2 C11 2.700(14) . ?
Gd2 C12 2.680(16) . ?
Gd2 C13 2.680(19) . ?
Gd2 C14 2.673(16) . ?
Gd2 O2 2.445(10) . ?
Gd1 Gd3 3.8747(11) . ?
Gd1 Se1 2.8510(18) . ?
Gd1 Cl4 2.882(4) . ?
Gd1 Cl1 2.770(4) . ?
Gd1 Cl3 2.779(4) . ?
Gd1 C1 2.669(13) . ?
Gd1 C5 2.667(12) . ?
Gd1 C4 2.693(12) . ?
Gd1 C3 2.681(14) . ?
Gd1 C2 2.678(15) . ?
Gd1 O1 2.471(10) . ?
Gd3 Se1 2.8336(18) . ?
Gd3 Cl4 2.885(4) . ?
Gd3 Cl3 2.769(4) . ?
Gd3 Cl2 2.771(5) . ?
Gd3 C25 2.768(15) . ?
Gd3 C21 2.677(13) . ?
Gd3 C22 2.627(13) . ?
Gd3 C23 2.660(16) . ?
Gd3 C24 2.75(2) . ?
Gd3 O3 2.496(11) . ?
C15 C11 1.398(11) . ?
C15 C14 1.403(11) . ?
C15 C20 1.511(12) . ?
C11 C12 1.397(11) . ?
C11 C16 1.511(12) . ?
C12 C13 1.405(11) . ?
C12 C17 1.513(12) . ?
C13 C14 1.406(11) . ?
C13 C18 1.507(11) . ?
C14 C19 1.505(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 C5 1.407(11) . ?
C1 C2 1.412(11) . ?
C1 C6 1.509(11) . ?
C5 C4 1.415(10) . ?
C5 C10 1.501(11) . ?
C4 C3 1.407(10) . ?
C4 C9 1.507(11) . ?
C3 C2 1.415(10) . ?
C3 C8 1.502(11) . ?
C2 C7 1.499(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9796 . ?
C6 H6B 0.9801 . ?
C6 H6C 0.9800 . ?
C25 C21 1.405(11) . ?
C25 C24 1.403(11) . ?
C25 C30 1.507(12) . ?
C21 C22 1.427(11) . ?
C21 C26 1.503(12) . ?
C22 C23 1.422(11) . ?
C22 C27 1.500(11) . ?
C23 C24 1.416(11) . ?
C23 C28 1.500(12) . ?
C24 C29 1.500(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9799 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9801 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O2 C38 1.457(12) . ?
O2 C35 1.451(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.519(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.509(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.519(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O1 C31 1.448(12) . ?
O1 C34 1.447(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.531(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.529(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O3 C42 1.448(13) . ?
O3 C39 1.453(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.511(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.520(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.511(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 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
Gd3 Gd2 Gd1 59.85(2) . . ?
Se1 Gd2 Gd1 47.00(4) . . ?
Se1 Gd2 Gd3 46.83(4) . . ?
Se1 Gd2 Cl4 76.96(8) . . ?
Cl4 Gd2 Gd1 47.53(7) . . ?
Cl4 Gd2 Gd3 47.75(7) . . ?
Cl1 Gd2 Gd1 45.39(8) . . ?
Cl1 Gd2 Gd3 104.57(8) . . ?
Cl1 Gd2 Se1 83.13(9) . . ?
Cl1 Gd2 Cl4 73.14(11) . . ?
Cl1 Gd2 Cl2 146.59(13) . . ?
Cl2 Gd2 Gd1 104.93(10) . . ?
Cl2 Gd2 Gd3 45.61(10) . . ?
Cl2 Gd2 Se1 82.59(10) . . ?
Cl2 Gd2 Cl4 74.27(12) . . ?
C15 Gd2 Gd1 119.4(3) . . ?
C15 Gd2 Gd3 156.0(3) . . ?
C15 Gd2 Se1 113.0(3) . . ?
C15 Gd2 Cl4 152.0(3) . . ?
C15 Gd2 Cl1 81.9(3) . . ?
C15 Gd2 Cl2 131.5(3) . . ?
C11 Gd2 Gd1 148.1(3) . . ?
C11 Gd2 Gd3 150.0(3) . . ?
C11 Gd2 Se1 133.9(3) . . ?
C11 Gd2 Cl4 149.2(3) . . ?
C11 Gd2 Cl1 105.1(3) . . ?
C11 Gd2 Cl2 106.6(3) . . ?
C11 Gd2 C15 29.9(3) . . ?
C12 Gd2 Gd1 157.5(3) . . ?
C12 Gd2 Gd3 120.6(3) . . ?
C12 Gd2 Se1 114.7(3) . . ?
C12 Gd2 Cl4 151.9(3) . . ?
C12 Gd2 Cl1 131.6(3) . . ?
C12 Gd2 Cl2 81.8(3) . . ?
C12 Gd2 C15 49.7(4) . . ?
C12 Gd2 C11 30.1(3) . . ?
C13 Gd2 Gd1 127.3(3) . . ?
C13 Gd2 Gd3 109.3(3) . . ?
C13 Gd2 Se1 86.4(3) . . ?
C13 Gd2 Cl4 157.1(3) . . ?
C13 Gd2 Cl1 120.8(3) . . ?
C13 Gd2 Cl2 88.2(3) . . ?
C13 Gd2 C15 50.0(4) . . ?
C13 Gd2 C11 50.0(4) . . ?
C13 Gd2 C12 30.4(3) . . ?
C14 Gd2 Gd1 109.7(3) . . ?
C14 Gd2 Gd3 125.9(3) . . ?
C14 Gd2 Se1 85.5(3) . . ?
C14 Gd2 Cl4 157.2(3) . . ?
C14 Gd2 Cl1 90.6(3) . . ?
C14 Gd2 Cl2 118.2(3) . . ?
C14 Gd2 C15 30.2(2) . . ?
C14 Gd2 C11 49.8(4) . . ?
C14 Gd2 C12 50.0(4) . . ?
C14 Gd2 C13 30.5(3) . . ?
O2 Gd2 Gd1 110.0(2) . . ?
O2 Gd2 Gd3 106.9(3) . . ?
O2 Gd2 Se1 149.3(3) . . ?
O2 Gd2 Cl4 72.5(3) . . ?
O2 Gd2 Cl1 91.0(2) . . ?
O2 Gd2 Cl2 86.1(2) . . ?
O2 Gd2 C15 95.8(4) . . ?
O2 Gd2 C11 76.8(4) . . ?
O2 Gd2 C12 91.7(4) . . ?
O2 Gd2 C13 121.8(4) . . ?
O2 Gd2 C14 124.8(4) . . ?
Gd3 Gd1 Gd2 59.91(2) . . ?
Se1 Gd1 Gd2 46.68(4) . . ?
Se1 Gd1 Gd3 46.84(4) . . ?
Se1 Gd1 Cl4 77.00(8) . . ?
Cl4 Gd1 Gd2 47.89(8) . . ?
Cl4 Gd1 Gd3 47.82(7) . . ?
Cl1 Gd1 Gd2 45.66(8) . . ?
Cl1 Gd1 Gd3 104.90(8) . . ?
Cl1 Gd1 Se1 83.09(9) . . ?
Cl1 Gd1 Cl4 73.59(11) . . ?
Cl1 Gd1 Cl3 146.65(11) . . ?
Cl3 Gd1 Gd2 104.91(8) . . ?
Cl3 Gd1 Gd3 45.59(8) . . ?
Cl3 Gd1 Se1 82.97(9) . . ?
Cl3 Gd1 Cl4 73.82(11) . . ?
C1 Gd1 Gd2 107.7(3) . . ?
C1 Gd1 Gd3 131.4(3) . . ?
C1 Gd1 Se1 88.9(3) . . ?
C1 Gd1 Cl4 154.9(3) . . ?
C1 Gd1 Cl1 84.3(3) . . ?
C1 Gd1 Cl3 125.5(3) . . ?
C1 Gd1 C4 50.5(3) . . ?
C1 Gd1 C3 50.7(3) . . ?
C1 Gd1 C2 30.6(2) . . ?
C5 Gd1 Gd2 122.8(3) . . ?
C5 Gd1 Gd3 160.8(3) . . ?
C5 Gd1 Se1 118.9(3) . . ?
C5 Gd1 Cl4 150.1(3) . . ?
C5 Gd1 Cl1 82.9(3) . . ?
C5 Gd1 Cl3 130.2(3) . . ?
C5 Gd1 C1 30.6(2) . . ?
C5 Gd1 C4 30.6(2) . . ?
C5 Gd1 C3 50.5(3) . . ?
C5 Gd1 C2 50.4(4) . . ?
C4 Gd1 Gd2 153.4(3) . . ?
C4 Gd1 Gd3 144.1(3) . . ?
C4 Gd1 Se1 133.0(3) . . ?
C4 Gd1 Cl4 149.5(3) . . ?
C4 Gd1 Cl1 110.7(3) . . ?
C4 Gd1 Cl3 101.0(3) . . ?
C3 Gd1 Gd2 151.1(3) . . ?
C3 Gd1 Gd3 116.5(3) . . ?
C3 Gd1 Se1 107.9(3) . . ?
C3 Gd1 Cl4 153.7(3) . . ?
C3 Gd1 Cl1 132.1(3) . . ?
C3 Gd1 Cl3 81.1(3) . . ?
C3 Gd1 C4 30.4(2) . . ?
C2 Gd1 Gd2 120.7(3) . . ?
C2 Gd1 Gd3 110.8(3) . . ?
C2 Gd1 Se1 82.7(3) . . ?
C2 Gd1 Cl4 157.8(3) . . ?
C2 Gd1 Cl1 113.1(3) . . ?
C2 Gd1 Cl3 94.9(3) . . ?
C2 Gd1 C4 50.3(3) . . ?
C2 Gd1 C3 30.6(2) . . ?
O1 Gd1 Gd2 111.1(2) . . ?
O1 Gd1 Gd3 107.2(2) . . ?
O1 Gd1 Se1 149.9(2) . . ?
O1 Gd1 Cl4 73.1(3) . . ?
O1 Gd1 Cl1 91.8(2) . . ?
O1 Gd1 Cl3 85.3(2) . . ?
O1 Gd1 C1 120.3(4) . . ?
O1 Gd1 C5 89.7(4) . . ?
O1 Gd1 C4 76.6(4) . . ?
O1 Gd1 C3 97.5(4) . . ?
O1 Gd1 C2 126.0(4) . . ?
Gd1 Gd3 Gd2 60.244(19) . . ?
Se1 Gd3 Gd2 46.89(4) . . ?
Se1 Gd3 Gd1 47.22(4) . . ?
Se1 Gd3 Cl4 77.23(8) . . ?
Cl4 Gd3 Gd2 48.06(8) . . ?
Cl4 Gd3 Gd1 47.76(7) . . ?
Cl3 Gd3 Gd2 105.47(8) . . ?
Cl3 Gd3 Gd1 45.81(8) . . ?
Cl3 Gd3 Se1 83.48(9) . . ?
Cl3 Gd3 Cl4 73.93(11) . . ?
Cl3 Gd3 Cl2 147.92(12) . . ?
Cl3 Gd3 C25 95.1(3) . . ?
Cl2 Gd3 Gd2 46.01(9) . . ?
Cl2 Gd3 Gd1 105.72(9) . . ?
Cl2 Gd3 Se1 82.97(10) . . ?
Cl2 Gd3 Cl4 74.77(12) . . ?
C25 Gd3 Gd2 119.5(3) . . ?
C25 Gd3 Gd1 110.2(3) . . ?
C25 Gd3 Se1 81.4(3) . . ?
C25 Gd3 Cl4 156.9(3) . . ?
C25 Gd3 Cl2 111.4(3) . . ?
C21 Gd3 Gd2 111.2(3) . . ?
C21 Gd3 Gd1 133.9(3) . . ?
C21 Gd3 Se1 92.0(3) . . ?
C21 Gd3 Cl4 158.2(3) . . ?
C21 Gd3 Cl3 124.2(3) . . ?
C21 Gd3 Cl2 85.3(3) . . ?
C21 Gd3 C25 29.9(3) . . ?
C21 Gd3 C24 49.7(4) . . ?
C22 Gd3 Gd2 130.0(3) . . ?
C22 Gd3 Gd1 159.8(3) . . ?
C22 Gd3 Se1 123.2(3) . . ?
C22 Gd3 Cl4 152.3(3) . . ?
C22 Gd3 Cl3 123.0(3) . . ?
C22 Gd3 Cl2 88.6(3) . . ?
C22 Gd3 C25 50.2(3) . . ?
C22 Gd3 C21 31.2(3) . . ?
C22 Gd3 C23 31.2(3) . . ?
C22 Gd3 C24 50.6(4) . . ?
C23 Gd3 Gd2 160.8(3) . . ?
C23 Gd3 Gd1 135.4(3) . . ?
C23 Gd3 Se1 130.4(3) . . ?
C23 Gd3 Cl4 148.3(3) . . ?
C23 Gd3 Cl3 92.2(3) . . ?
C23 Gd3 Cl2 118.6(3) . . ?
C23 Gd3 C25 49.6(4) . . ?
C23 Gd3 C21 50.8(4) . . ?
C23 Gd3 C24 30.3(3) . . ?
C24 Gd3 Gd2 146.9(3) . . ?
C24 Gd3 Gd1 110.5(3) . . ?
C24 Gd3 Se1 102.1(3) . . ?
C24 Gd3 Cl4 150.7(4) . . ?
C24 Gd3 Cl3 76.9(4) . . ?
C24 Gd3 Cl2 134.5(4) . . ?
C24 Gd3 C25 29.5(3) . . ?
O3 Gd3 Gd2 107.8(3) . . ?
O3 Gd3 Gd1 108.9(3) . . ?
O3 Gd3 Se1 149.3(3) . . ?
O3 Gd3 Cl4 72.2(3) . . ?
O3 Gd3 Cl3 89.4(3) . . ?
O3 Gd3 Cl2 87.6(3) . . ?
O3 Gd3 C25 129.0(4) . . ?
O3 Gd3 C21 116.3(4) . . ?
O3 Gd3 C22 85.5(4) . . ?
O3 Gd3 C23 79.5(4) . . ?
O3 Gd3 C24 105.2(4) . . ?
Gd2 Se1 Gd1 86.32(5) . . ?
Gd3 Se1 Gd2 86.28(5) . . ?
Gd3 Se1 Gd1 85.94(5) . . ?
Gd1 Cl4 Gd2 84.59(10) . . ?
Gd1 Cl4 Gd3 84.42(10) . . ?
Gd3 Cl4 Gd2 84.19(10) . . ?
Gd1 Cl1 Gd2 88.95(11) . . ?
Gd3 Cl3 Gd1 88.60(11) . . ?
Gd3 Cl2 Gd2 88.39(12) . . ?
C11 C15 Gd2 74.5(6) . . ?
C11 C15 C14 107.6(9) . . ?
C11 C15 C20 125.3(13) . . ?
C14 C15 Gd2 73.3(8) . . ?
C14 C15 C20 127.1(13) . . ?
C20 C15 Gd2 119.5(11) . . ?
C15 C11 Gd2 75.6(6) . . ?
C15 C11 C16 124.3(13) . . ?
C12 C11 Gd2 74.2(6) . . ?
C12 C11 C15 108.3(9) . . ?
C12 C11 C16 127.0(14) . . ?
C16 C11 Gd2 121.3(11) . . ?
C11 C12 Gd2 75.7(6) . . ?
C11 C12 C13 108.4(9) . . ?
C11 C12 C17 128.0(13) . . ?
C13 C12 Gd2 74.8(10) . . ?
C13 C12 C17 123.4(13) . . ?
C17 C12 Gd2 119.9(12) . . ?
C12 C13 Gd2 74.8(9) . . ?
C12 C13 C14 107.2(9) . . ?
C12 C13 C18 126.7(13) . . ?
C14 C13 Gd2 74.5(10) . . ?
C14 C13 C18 126.0(13) . . ?
C18 C13 Gd2 119.8(13) . . ?
C15 C14 Gd2 76.5(8) . . ?
C15 C14 C13 108.5(9) . . ?
C15 C14 C19 124.7(12) . . ?
C13 C14 Gd2 75.1(10) . . ?
C13 C14 C19 126.5(12) . . ?
C19 C14 Gd2 119.9(12) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C1 Gd1 74.6(5) . . ?
C5 C1 C2 107.7(8) . . ?
C5 C1 C6 124.4(12) . . ?
C2 C1 Gd1 75.0(8) . . ?
C2 C1 C6 127.8(12) . . ?
C6 C1 Gd1 119.2(10) . . ?
C1 C5 Gd1 74.8(6) . . ?
C1 C5 C4 108.3(8) . . ?
C1 C5 C10 127.4(12) . . ?
C4 C5 Gd1 75.7(5) . . ?
C4 C5 C10 124.2(12) . . ?
C10 C5 Gd1 118.0(10) . . ?
C5 C4 Gd1 73.7(5) . . ?
C5 C4 C9 126.1(12) . . ?
C3 C4 Gd1 74.3(7) . . ?
C3 C4 C5 107.9(8) . . ?
C3 C4 C9 125.9(12) . . ?
C9 C4 Gd1 121.0(9) . . ?
C4 C3 Gd1 75.3(7) . . ?
C4 C3 C2 107.9(8) . . ?
C4 C3 C8 127.9(12) . . ?
C2 C3 Gd1 74.6(8) . . ?
C2 C3 C8 124.0(12) . . ?
C8 C3 Gd1 120.5(11) . . ?
C1 C2 Gd1 74.3(8) . . ?
C1 C2 C3 108.2(8) . . ?
C1 C2 C7 125.2(12) . . ?
C3 C2 Gd1 74.8(8) . . ?
C3 C2 C7 126.5(12) . . ?
C7 C2 Gd1 119.5(12) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.4 . . ?
C1 C6 H6C 109.3 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C25 Gd3 71.5(6) . . ?
C21 C25 C30 127.3(14) . . ?
C24 C25 Gd3 74.6(10) . . ?
C24 C25 C21 108.7(9) . . ?
C24 C25 C30 124.0(14) . . ?
C30 C25 Gd3 119.2(12) . . ?
C25 C21 Gd3 78.7(6) . . ?
C25 C21 C22 108.1(9) . . ?
C25 C21 C26 124.9(13) . . ?
C22 C21 Gd3 72.4(6) . . ?
C22 C21 C26 126.8(13) . . ?
C26 C21 Gd3 118.4(11) . . ?
C21 C22 Gd3 76.4(6) . . ?
C21 C22 C27 125.7(12) . . ?
C23 C22 Gd3 75.7(8) . . ?
C23 C22 C21 107.0(8) . . ?
C23 C22 C27 127.1(12) . . ?
C27 C22 Gd3 117.4(11) . . ?
C22 C23 Gd3 73.1(8) . . ?
C22 C23 C28 127.6(13) . . ?
C24 C23 Gd3 78.4(11) . . ?
C24 C23 C22 108.2(9) . . ?
C24 C23 C28 124.1(13) . . ?
C28 C23 Gd3 116.9(13) . . ?
C25 C24 Gd3 76.0(10) . . ?
C25 C24 C23 108.0(9) . . ?
C25 C24 C29 125.4(13) . . ?
C23 C24 Gd3 71.3(10) . . ?
C23 C24 C29 126.2(13) . . ?
C29 C24 Gd3 124.5(16) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C28 H28A 109.6 . . ?
C23 C28 H28B 109.2 . . ?
C23 C28 H28C 109.6 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C38 O2 Gd2 123.4(8) . . ?
C35 O2 Gd2 125.5(9) . . ?
C35 O2 C38 107.4(11) . . ?
O2 C38 H38A 110.6 . . ?
O2 C38 H38B 110.6 . . ?
O2 C38 C37 105.6(11) . . ?
H38A C38 H38B 108.7 . . ?
C37 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
H37A C37 H37B 109.3 . . ?
C36 C37 C38 101.7(11) . . ?
C36 C37 H37A 111.4 . . ?
C36 C37 H37B 111.4 . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C37 C36 C35 103.7(11) . . ?
H36A C36 H36B 109.0 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
O2 C35 C36 107.6(11) . . ?
O2 C35 H35A 110.2 . . ?
O2 C35 H35B 110.2 . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C31 O1 Gd1 121.4(8) . . ?
C34 O1 Gd1 124.9(8) . . ?
C34 O1 C31 109.1(11) . . ?
O1 C31 H31A 110.4 . . ?
O1 C31 H31B 110.4 . . ?
O1 C31 C32 106.5(10) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C31 C32 H32A 111.4 . . ?
C31 C32 H32B 111.4 . . ?
C31 C32 C33 101.9(10) . . ?
H32A C32 H32B 109.3 . . ?
C33 C32 H32A 111.4 . . ?
C33 C32 H32B 111.4 . . ?
C32 C33 H33A 111.5 . . ?
C32 C33 H33B 111.5 . . ?
H33A C33 H33B 109.3 . . ?
C34 C33 C32 101.6(10) . . ?
C34 C33 H33A 111.5 . . ?
C34 C33 H33B 111.5 . . ?
O1 C34 C33 106.0(10) . . ?
O1 C34 H34A 110.5 . . ?
O1 C34 H34B 110.5 . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
C42 O3 Gd3 122.0(10) . . ?
C42 O3 C39 109.0(12) . . ?
C39 O3 Gd3 124.6(11) . . ?
O3 C42 H42A 110.3 . . ?
O3 C42 H42B 110.3 . . ?
O3 C42 C41 106.9(11) . . ?
H42A C42 H42B 108.6 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C42 C41 C40 106.4(10) . . ?
H41A C41 H41B 108.6 . . ?
C40 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
C41 C40 H40A 111.1 . . ?
C41 C40 H40B 111.1 . . ?
H40A C40 H40B 109.0 . . ?
C39 C40 C41 103.5(11) . . ?
C39 C40 H40A 111.1 . . ?
C39 C40 H40B 111.1 . . ?
O3 C39 C40 106.0(12) . . ?
O3 C39 H39A 110.5 . . ?
O3 C39 H39B 110.5 . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?

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
Gd2 C15 C11 C12 -67.6(6) . . . . ?
Gd2 C15 C11 C16 118.3(14) . . . . ?
Gd2 C15 C14 C13 68.9(13) . . . . ?
Gd2 C15 C14 C19 -117.1(17) . . . . ?
Gd2 C11 C12 C13 -68.3(11) . . . . ?
Gd2 C11 C12 C17 116.9(16) . . . . ?
Gd2 C12 C13 C14 -68.1(13) . . . . ?
Gd2 C12 C13 C18 116(2) . . . . ?
Gd2 C13 C14 C15 -69.9(11) . . . . ?
Gd2 C13 C14 C19 116.3(18) . . . . ?
Gd2 O2 C38 C37 -134.6(12) . . . . ?
Gd2 O2 C35 C36 156.1(14) . . . . ?
Gd1 C1 C5 C4 68.9(6) . . . . ?
Gd1 C1 C5 C10 -113.8(13) . . . . ?
Gd1 C1 C2 C3 -67.7(11) . . . . ?
Gd1 C1 C2 C7 115.3(17) . . . . ?
Gd1 C5 C4 C3 67.0(9) . . . . ?
Gd1 C5 C4 C9 -116.8(13) . . . . ?
Gd1 C4 C3 C2 68.1(11) . . . . ?
Gd1 C4 C3 C8 -117.4(17) . . . . ?
Gd1 C3 C2 C1 67.4(11) . . . . ?
Gd1 C3 C2 C7 -115.6(17) . . . . ?
Gd1 O1 C31 C32 145.8(13) . . . . ?
Gd1 O1 C34 C33 -169.5(12) . . . . ?
Gd3 C25 C21 C22 -67.1(6) . . . . ?
Gd3 C25 C21 C26 116.9(14) . . . . ?
Gd3 C25 C24 C23 64.7(14) . . . . ?
Gd3 C25 C24 C29 -123(2) . . . . ?
Gd3 C21 C22 C23 -70.1(10) . . . . ?
Gd3 C21 C22 C27 114.1(14) . . . . ?
Gd3 C22 C23 C24 -71.2(13) . . . . ?
Gd3 C22 C23 C28 111(2) . . . . ?
Gd3 C23 C24 C25 -67.8(14) . . . . ?
Gd3 C23 C24 C29 120(2) . . . . ?
Gd3 O3 C42 C41 144.9(15) . . . . ?
Gd3 O3 C39 C40 -130.4(15) . . . . ?
C15 C11 C12 Gd2 68.5(6) . . . . ?
C15 C11 C12 C13 0.2(12) . . . . ?
C15 C11 C12 C17 -174.6(17) . . . . ?
C11 C15 C14 Gd2 -67.2(8) . . . . ?
C11 C15 C14 C13 1.7(17) . . . . ?
C11 C15 C14 C19 175.7(15) . . . . ?
C11 C12 C13 Gd2 68.9(8) . . . . ?
C11 C12 C13 C14 0.9(18) . . . . ?
C11 C12 C13 C18 -175.0(17) . . . . ?
C12 C13 C14 Gd2 68.3(13) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C12 C13 C14 C19 -175.4(17) . . . . ?
C14 C15 C11 Gd2 66.4(9) . . . . ?
C14 C15 C11 C12 -1.2(11) . . . . ?
C14 C15 C11 C16 -175.3(16) . . . . ?
C18 C13 C14 Gd2 -116(2) . . . . ?
C18 C13 C14 C15 174.3(18) . . . . ?
C18 C13 C14 C19 0(3) . . . . ?
C17 C12 C13 Gd2 -116.0(17) . . . . ?
C17 C12 C13 C14 175.9(17) . . . . ?
C17 C12 C13 C18 0(3) . . . . ?
C16 C11 C12 Gd2 -117.6(14) . . . . ?
C16 C11 C12 C13 174.1(18) . . . . ?
C16 C11 C12 C17 -1(2) . . . . ?
C20 C15 C11 Gd2 -115.5(14) . . . . ?
C20 C15 C11 C12 176.9(14) . . . . ?
C20 C15 C11 C16 3(2) . . . . ?
C20 C15 C14 Gd2 114.8(15) . . . . ?
C20 C15 C14 C13 -176.4(17) . . . . ?
C20 C15 C14 C19 -2(3) . . . . ?
C1 C5 C4 Gd1 -68.3(6) . . . . ?
C1 C5 C4 C3 -1.2(10) . . . . ?
C1 C5 C4 C9 174.9(13) . . . . ?
C5 C1 C2 Gd1 68.1(7) . . . . ?
C5 C1 C2 C3 0.3(15) . . . . ?
C5 C1 C2 C7 -176.6(15) . . . . ?
C5 C4 C3 Gd1 -66.6(7) . . . . ?
C5 C4 C3 C2 1.4(15) . . . . ?
C5 C4 C3 C8 176.0(15) . . . . ?
C4 C3 C2 Gd1 -68.6(10) . . . . ?
C4 C3 C2 C1 -1.1(17) . . . . ?
C4 C3 C2 C7 175.8(16) . . . . ?
C2 C1 C5 Gd1 -68.3(9) . . . . ?
C2 C1 C5 C4 0.6(10) . . . . ?
C2 C1 C5 C10 177.8(15) . . . . ?
C8 C3 C2 Gd1 116.7(16) . . . . ?
C8 C3 C2 C1 -175.9(15) . . . . ?
C8 C3 C2 C7 1(3) . . . . ?
C9 C4 C3 Gd1 117.2(14) . . . . ?
C9 C4 C3 C2 -174.7(14) . . . . ?
C9 C4 C3 C8 0(3) . . . . ?
C10 C5 C4 Gd1 114.3(13) . . . . ?
C10 C5 C4 C3 -178.6(15) . . . . ?
C10 C5 C4 C9 -2.5(18) . . . . ?
C6 C1 C5 Gd1 115.1(13) . . . . ?
C6 C1 C5 C4 -176.0(14) . . . . ?
C6 C1 C5 C10 1.3(19) . . . . ?
C6 C1 C2 Gd1 -115.6(15) . . . . ?
C6 C1 C2 C3 176.7(15) . . . . ?
C6 C1 C2 C7 0(3) . . . . ?
C25 C21 C22 Gd3 71.3(6) . . . . ?
C25 C21 C22 C23 1.2(11) . . . . ?
C25 C21 C22 C27 -174.5(15) . . . . ?
C21 C25 C24 Gd3 -63.8(8) . . . . ?
C21 C25 C24 C23 0.9(19) . . . . ?
C21 C25 C24 C29 173.5(19) . . . . ?
C21 C22 C23 Gd3 70.6(7) . . . . ?
C21 C22 C23 C24 -0.6(17) . . . . ?
C21 C22 C23 C28 -178.1(17) . . . . ?
C22 C23 C24 Gd3 67.6(11) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C22 C23 C24 C29 -173(2) . . . . ?
C24 C25 C21 Gd3 65.8(12) . . . . ?
C24 C25 C21 C22 -1.3(12) . . . . ?
C24 C25 C21 C26 -177.3(18) . . . . ?
C28 C23 C24 Gd3 -114.8(19) . . . . ?
C28 C23 C24 C25 177.5(18) . . . . ?
C28 C23 C24 C29 5(3) . . . . ?
C27 C22 C23 Gd3 -113.8(16) . . . . ?
C27 C22 C23 C24 175.0(17) . . . . ?
C27 C22 C23 C28 -3(3) . . . . ?
C26 C21 C22 Gd3 -112.8(15) . . . . ?
C26 C21 C22 C23 177.1(17) . . . . ?
C26 C21 C22 C27 1(2) . . . . ?
C30 C25 C21 Gd3 -113.1(17) . . . . ?
C30 C25 C21 C22 179.9(17) . . . . ?
C30 C25 C21 C26 4(2) . . . . ?
C30 C25 C24 Gd3 115.1(17) . . . . ?
C30 C25 C24 C23 179.8(18) . . . . ?
C30 C25 C24 C29 -8(3) . . . . ?
O2 C38 C37 C36 -37(2) . . . . ?
C38 O2 C35 C36 -3(2) . . . . ?
C38 C37 C36 C35 34(2) . . . . ?
C37 C36 C35 O2 -20(3) . . . . ?
C35 O2 C38 C37 24.8(19) . . . . ?
O1 C31 C32 C33 31(2) . . . . ?
C31 O1 C34 C33 -14(2) . . . . ?
C31 C32 C33 C34 -38(2) . . . . ?
C32 C33 C34 O1 32(2) . . . . ?
C34 O1 C31 C32 -11(2) . . . . ?
O3 C42 C41 C40 -6(3) . . . . ?
C42 O3 C39 C40 26(2) . . . . ?
C42 C41 C40 C39 21(3) . . . . ?
C41 C40 C39 O3 -29(3) . . . . ?
C39 O3 C42 C41 -12(2) . . . . ?

_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_mp2
_database_code_depnum_ccdc_archive 'CCDC 2344964'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H69 Cl4 Dy3 O3 S'
_chemical_formula_sum            'C42 H69 Cl4 Dy3 O3 S'
_chemical_formula_weight         1283.33
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -5.9987 12.4498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4410(7)
_cell_length_b                   19.9615(12)
_cell_length_c                   18.8018(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.463(2)
_cell_angle_gamma                90
_cell_volume                     4669.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      73.12
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    26.444
_exptl_absorpt_correction_T_max  0.1726
_exptl_absorpt_correction_T_min  0.0412
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1590 before and 0.1219 after correction.
The Ratio of minimum to maximum transmission is 0.2387.
The λ/2 correction factor is Not present.
;
_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    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40689
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        52.975
_diffrn_reflns_theta_max         52.975
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6959
_reflns_number_total             8209
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         2.525
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.223
_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     492
_refine_ls_number_reflns         8209
_refine_ls_number_restraints     317
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.061
_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)+(0.0790P)²+85.9876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.1954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C5-C1 = C5-C4 = C1-C2 = C2-C3 = C3-C4
 1.42 with sigma of 0.02
 C5-C10 = C4-C9
 1.5 with sigma of 0.02
 C1-C6 = C2-C7 = C3-C8
 1.51 with sigma of 0.02
 C5-C6 = C5-C9 = C1-C7
 2.6 with sigma of 0.04
 C2-C8 = C3-C9
 2.61 with sigma of 0.04
 C5-C2 = C5-C3
 2.29 with sigma of 0.04
 C1-C3 = C2-C4
 2.3 with sigma of 0.04
 C5-C1 \\sim C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5
 with sigma of 0.02
 C5-C2 \\sim C1-C3 \\sim C2-C4 \\sim C4-C1 \\sim C5-C3
 with sigma of 0.04
 C5-C10 \\sim C1-C6 \\sim C2-C7 \\sim C3-C8 \\sim C4-C9
 with sigma of 0.02
 C10-C1 \\sim C10-C4 \\sim C6-C5 \\sim C6-C2 \\sim C7-C1 \\sim C7-C3 \\sim
C8-C2 \\sim C8-C4 \\sim C9-C3 \\sim C9-C5
 with sigma of 0.04
2. Restrained planarity
 C5, C1, C2, C3, C4, C9, C8, C7, C6, C10
 with sigma of 0.1
3. Rigid bond restraints
 C30, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C33, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C24, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C5 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C9 \\sim C8 \\sim C7 \\sim C6
\\sim C10: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C5, C1, C2, C3, C4, C9, C8, C7, C6, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 C26(H26A,H26B,H26C)
6.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C42(H42A,H42B), C38(H38A,H38B), C34(H34A,H34B), C37(H37A,
 H37B), C31(H31A,H31B), C41(H41A,H41B), C36(H36A,H36B), C39(H39A,H39B),
 C33(H33A,H33B), C40(H40A,H40B), C32(H32A,H32B)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C28(H28A,H28B,
 H28C), C27(H27A,H27B,H27C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C30(H30A,
 H30B,H30C), C29(H29A,H29B,H29C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C7(H7A,H7B,
 H7C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_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
Dy2 Dy 0.51469(5) 0.39837(3) 0.74952(3) 0.03179(18) Uani 1 1 d . . . . .
Dy1 Dy 0.73930(5) 0.30502(3) 0.65690(3) 0.03764(19) Uani 1 1 d . . . . .
Dy3 Dy 0.51314(5) 0.20735(3) 0.74354(3) 0.03558(19) Uani 1 1 d . . . . .
Cl4 Cl 0.6657(2) 0.30164(14) 0.80063(14) 0.0366(6) Uani 1 1 d . . . . .
Cl1 Cl 0.7110(2) 0.43598(15) 0.69589(14) 0.0375(6) Uani 1 1 d . . . . .
S1 S 0.5242(2) 0.30566(15) 0.64585(15) 0.0362(6) Uani 1 1 d . . . . .
Cl3 Cl 0.3972(2) 0.30172(14) 0.81718(16) 0.0404(7) Uani 1 1 d . . . . .
Cl2 Cl 0.7078(3) 0.17176(16) 0.68617(16) 0.0462(7) Uani 1 1 d . . . . .
O2 O 0.5832(7) 0.4394(4) 0.8630(4) 0.043(2) Uani 1 1 d . . . . .
O1 O 0.8968(8) 0.3015(5) 0.7353(5) 0.057(3) Uani 1 1 d . . . . .
O3 O 0.5823(8) 0.1608(5) 0.8540(5) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.3403(12) 0.4714(7) 0.7693(9) 0.056(4) Uani 1 1 d . . . . .
C12 C 0.4605(12) 0.5134(9) 0.6931(12) 0.078(7) Uani 1 1 d . . . . .
C13 C 0.4216(14) 0.5179(7) 0.7620(10) 0.063(4) Uani 1 1 d . . . . .
C35 C 0.5584(14) 0.4096(8) 0.9310(7) 0.056(4) Uani 1 1 d . . . . .
H35A H 0.532491 0.363137 0.924302 0.068 Uiso 1 1 calc R U . . .
H35B H 0.501501 0.435675 0.954981 0.068 Uiso 1 1 calc R U . . .
C42 C 0.5620(14) 0.1905(8) 0.9220(8) 0.060(4) Uani 1 1 d . . . . .
H42A H 0.505931 0.165090 0.947620 0.072 Uiso 1 1 calc R U . . .
H42B H 0.537677 0.237438 0.916386 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4207(17) 0.1298(10) 0.6477(9) 0.078(6) Uani 1 1 d . . . . .
C15 C 0.3278(12) 0.4408(9) 0.7029(13) 0.075(6) Uani 1 1 d . . . . .
C38 C 0.6858(15) 0.4759(9) 0.8723(8) 0.068(5) Uani 1 1 d . . . . .
H38A H 0.742989 0.454250 0.844151 0.082 Uiso 1 1 calc R U . . .
H38B H 0.677833 0.522805 0.855835 0.082 Uiso 1 1 calc R U . . .
C34 C 0.9366(16) 0.3589(10) 0.7771(10) 0.079(6) Uani 1 1 d . . . . .
H34A H 0.997689 0.380396 0.752573 0.095 Uiso 1 1 calc R U . . .
H34B H 0.878856 0.392557 0.782863 0.095 Uiso 1 1 calc R U . . .
C25 C 0.4590(16) 0.0858(9) 0.7010(17) 0.091(7) Uani 1 1 d . U . . .
C37 C 0.7137(16) 0.4746(10) 0.9474(8) 0.076(5) Uani 1 1 d . . . . .
H37A H 0.686569 0.514842 0.972219 0.091 Uiso 1 1 calc R U . . .
H37B H 0.792472 0.471393 0.954620 0.091 Uiso 1 1 calc R U . . .
C24 C 0.397(2) 0.0963(9) 0.7585(12) 0.084(6) Uani 1 1 d . U . . .
C22 C 0.3362(13) 0.1658(8) 0.6796(10) 0.063(4) Uani 1 1 d . . . . .
C23 C 0.3252(16) 0.1443(9) 0.7479(10) 0.069(4) Uani 1 1 d . U . . .
C11 C 0.3998(18) 0.4676(12) 0.6576(10) 0.084(6) Uani 1 1 d . . . . .
C31 C 0.9326(15) 0.2414(10) 0.7711(12) 0.089(7) Uani 1 1 d . . . . .
H31A H 1.000571 0.225307 0.750104 0.106 Uiso 1 1 calc R U . . .
H31B H 0.877868 0.205664 0.766169 0.106 Uiso 1 1 calc R U . . .
C41 C 0.6662(19) 0.1877(14) 0.9615(10) 0.106(9) Uani 1 1 d . . . . .
H41A H 0.709971 0.228129 0.952118 0.127 Uiso 1 1 calc R U . . .
H41B H 0.654463 0.183771 1.013341 0.127 Uiso 1 1 calc R U . . .
C16 C 0.404(2) 0.4480(14) 0.5771(12) 0.133(11) Uani 1 1 d . . . . .
H16A H 0.476677 0.455046 0.559159 0.199 Uiso 1 1 calc R U . . .
H16B H 0.353123 0.475911 0.550096 0.199 Uiso 1 1 calc R U . . .
H16C H 0.384091 0.400732 0.571575 0.199 Uiso 1 1 calc R U . . .
C36 C 0.6558(19) 0.4100(11) 0.9734(9) 0.090(6) Uani 1 1 d . . . . .
H36A H 0.699746 0.369567 0.964346 0.108 Uiso 1 1 calc R U . . .
H36B H 0.639553 0.412528 1.024835 0.108 Uiso 1 1 calc R U . . .
C39 C 0.6766(17) 0.1176(10) 0.8592(9) 0.088(7) Uani 1 1 d . . . . .
H39A H 0.731359 0.130653 0.823959 0.105 Uiso 1 1 calc R U . . .
H39B H 0.656719 0.070117 0.851390 0.105 Uiso 1 1 calc R U . . .
C18 C 0.457(2) 0.5671(10) 0.8208(14) 0.114(9) Uani 1 1 d . . . . .
H18A H 0.506826 0.544341 0.853664 0.171 Uiso 1 1 calc R U . . .
H18B H 0.394332 0.582776 0.846795 0.171 Uiso 1 1 calc R U . . .
H18C H 0.493959 0.605455 0.799167 0.171 Uiso 1 1 calc R U . . .
C33 C 0.970(2) 0.3340(14) 0.8448(14) 0.115(8) Uani 1 1 d . U . . .
H33A H 0.929553 0.356477 0.883058 0.138 Uiso 1 1 calc R U . . .
H33B H 1.047670 0.342979 0.852363 0.138 Uiso 1 1 calc R U . . .
C40 C 0.718(2) 0.1282(14) 0.9337(14) 0.116(8) Uani 1 1 d . U . . .
H40A H 0.700224 0.088977 0.963698 0.139 Uiso 1 1 calc R U . . .
H40B H 0.796606 0.134127 0.933607 0.139 Uiso 1 1 calc R U . . .
C20 C 0.2404(17) 0.3860(11) 0.6861(14) 0.104(7) Uani 1 1 d . U . . .
H20A H 0.222508 0.386985 0.635247 0.156 Uiso 1 1 calc R U . . .
H20B H 0.175575 0.395204 0.713763 0.156 Uiso 1 1 calc R U . . .
H20C H 0.268489 0.341704 0.698802 0.156 Uiso 1 1 calc R U . . .
C28 C 0.247(2) 0.1597(16) 0.8052(16) 0.137(10) Uani 1 1 d . U . . .
H28A H 0.283611 0.157845 0.851487 0.206 Uiso 1 1 calc R U . . .
H28B H 0.188715 0.126634 0.804031 0.206 Uiso 1 1 calc R U . . .
H28C H 0.217199 0.204578 0.797727 0.206 Uiso 1 1 calc R U . . .
C27 C 0.2523(19) 0.2170(13) 0.6505(14) 0.107(8) Uani 1 1 d . U . . .
H27A H 0.234441 0.249222 0.687912 0.160 Uiso 1 1 calc R U . . .
H27B H 0.187113 0.193218 0.635422 0.160 Uiso 1 1 calc R U . . .
H27C H 0.282625 0.240920 0.609744 0.160 Uiso 1 1 calc R U . . .
C19 C 0.2758(17) 0.4612(11) 0.8345(13) 0.105(9) Uani 1 1 d . . . . .
H19A H 0.213588 0.432852 0.823250 0.157 Uiso 1 1 calc R U . . .
H19B H 0.250877 0.504647 0.852190 0.157 Uiso 1 1 calc R U . . .
H19C H 0.320168 0.439366 0.870976 0.157 Uiso 1 1 calc R U . . .
C17 C 0.5428(17) 0.5593(12) 0.6565(16) 0.118(10) Uani 1 1 d . . . . .
H17A H 0.585124 0.583040 0.692651 0.178 Uiso 1 1 calc R U . . .
H17B H 0.504826 0.591797 0.626378 0.178 Uiso 1 1 calc R U . . .
H17C H 0.590729 0.532122 0.627041 0.178 Uiso 1 1 calc R U . . .
C26 C 0.445(2) 0.1386(14) 0.5693(13) 0.121(8) Uani 1 1 d . U . . .
H26A H 0.456540 0.185535 0.556137 0.182 Uiso 1 1 d R U . . .
H26B H 0.388550 0.119335 0.539017 0.182 Uiso 1 1 d R U . . .
H26C H 0.512020 0.113435 0.562727 0.182 Uiso 1 1 d R U . . .
C32 C 0.949(3) 0.2584(13) 0.8465(13) 0.125(9) Uani 1 1 d . U . . .
H32A H 1.011343 0.233909 0.866813 0.150 Uiso 1 1 calc R U . . .
H32B H 0.884331 0.247881 0.874740 0.150 Uiso 1 1 calc R U . . .
C30 C 0.546(2) 0.0365(15) 0.6748(19) 0.149(11) Uani 1 1 d . U . . .
H30A H 0.612576 0.061272 0.664866 0.224 Uiso 1 1 calc R U . . .
H30B H 0.521172 0.014261 0.631273 0.224 Uiso 1 1 calc R U . . .
H30C H 0.560512 0.002854 0.711612 0.224 Uiso 1 1 calc R U . . .
C29 C 0.414(3) 0.0511(16) 0.8257(16) 0.153(11) Uani 1 1 d . U . . .
H29A H 0.491603 0.045403 0.834596 0.230 Uiso 1 1 calc R U . . .
H29B H 0.381233 0.007217 0.817636 0.230 Uiso 1 1 calc R U . . .
H29C H 0.381316 0.072485 0.867063 0.230 Uiso 1 1 calc R U . . .
C5 C 0.7262(12) 0.3155(8) 0.5133(7) 0.113(5) Uani 1 1 d D U . . .
C1 C 0.7814(11) 0.2565(7) 0.5286(6) 0.092(4) Uani 1 1 d D U . . .
C2 C 0.8824(10) 0.2718(5) 0.5611(6) 0.066(3) Uani 1 1 d D U . . .
C3 C 0.8880(10) 0.3421(5) 0.5652(6) 0.058(3) Uani 1 1 d D U . . .
C4 C 0.7911(11) 0.3681(7) 0.5371(7) 0.085(4) Uani 1 1 d D U . . .
C9 C 0.764(2) 0.4404(8) 0.5260(13) 0.150(9) Uani 1 1 d D U . . .
H9A H 0.692698 0.449667 0.546122 0.225 Uiso 1 1 calc R U . . .
H9B H 0.762271 0.450330 0.474904 0.225 Uiso 1 1 calc R U . . .
H9C H 0.817647 0.468551 0.549551 0.225 Uiso 1 1 calc R U . . .
C8 C 0.9789(16) 0.3837(11) 0.5932(11) 0.127(8) Uani 1 1 d D U . . .
H8A H 0.995494 0.370426 0.642235 0.190 Uiso 1 1 calc R U . . .
H8B H 0.958282 0.431133 0.592191 0.190 Uiso 1 1 calc R U . . .
H8C H 1.042334 0.376993 0.563520 0.190 Uiso 1 1 calc R U . . .
C7 C 0.9669(17) 0.2213(11) 0.5810(11) 0.124(8) Uani 1 1 d D U . . .
H7A H 1.029679 0.244399 0.601000 0.187 Uiso 1 1 calc R U . . .
H7B H 0.988202 0.196213 0.538534 0.187 Uiso 1 1 calc R U . . .
H7C H 0.937959 0.190206 0.616361 0.187 Uiso 1 1 calc R U . . .
C6 C 0.746(2) 0.1880(10) 0.5063(15) 0.164(10) Uani 1 1 d D U . . .
H6A H 0.692994 0.170976 0.540255 0.245 Uiso 1 1 calc R U . . .
H6B H 0.808003 0.157910 0.505354 0.245 Uiso 1 1 calc R U . . .
H6C H 0.713058 0.190257 0.458818 0.245 Uiso 1 1 calc R U . . .
C10 C 0.6176(18) 0.3232(17) 0.4776(17) 0.196(12) Uani 1 1 d D U . . .
H10A H 0.568795 0.288463 0.495122 0.294 Uiso 1 1 calc R U . . .
H10B H 0.625478 0.318610 0.426045 0.294 Uiso 1 1 calc R U . . .
H10C H 0.588029 0.367486 0.488598 0.294 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 Dy1 3.7937(8) . ?
Dy2 Dy3 3.8147(9) . ?
Dy2 Cl4 2.855(3) . ?
Dy2 Cl1 2.755(3) . ?
Dy2 S1 2.691(3) . ?
Dy2 Cl3 2.740(3) . ?
Dy2 O2 2.434(9) . ?
Dy2 C14 2.643(13) . ?
Dy2 C12 2.615(13) . ?
Dy2 C13 2.664(15) . ?
Dy2 C15 2.619(15) . ?
Dy2 C11 2.627(16) . ?
Dy1 Dy3 3.8006(9) . ?
Dy1 Cl4 2.861(3) . ?
Dy1 Cl1 2.739(3) . ?
Dy1 S1 2.682(3) . ?
Dy1 Cl2 2.745(3) . ?
Dy1 O1 2.444(10) . ?
Dy1 C5 2.712(14) . ?
Dy1 C1 2.655(11) . ?
Dy1 C2 2.628(11) . ?
Dy1 C3 2.644(12) . ?
Dy1 C4 2.665(13) . ?
Dy3 Cl4 2.874(3) . ?
Dy3 S1 2.692(3) . ?
Dy3 Cl3 2.753(3) . ?
Dy3 Cl2 2.752(3) . ?
Dy3 O3 2.427(9) . ?
Dy3 C21 2.633(15) . ?
Dy3 C25 2.641(16) . ?
Dy3 C24 2.663(16) . ?
Dy3 C22 2.634(15) . ?
Dy3 C23 2.658(17) . ?
O2 C35 1.445(15) . ?
O2 C38 1.479(17) . ?
O1 C34 1.47(2) . ?
O1 C31 1.44(2) . ?
O3 C42 1.433(17) . ?
O3 C39 1.458(18) . ?
C14 C13 1.38(2) . ?
C14 C15 1.40(3) . ?
C14 C19 1.48(2) . ?
C12 C13 1.39(3) . ?
C12 C11 1.36(3) . ?
C12 C17 1.54(2) . ?
C13 C18 1.54(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.45(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.49(3) . ?
C21 C25 1.41(3) . ?
C21 C22 1.41(3) . ?
C21 C26 1.52(3) . ?
C15 C11 1.35(3) . ?
C15 C20 1.57(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.45(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.43(3) . ?
C25 C24 1.35(3) . ?
C25 C30 1.55(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.56(3) . ?
C24 C23 1.32(3) . ?
C24 C29 1.57(3) . ?
C22 C23 1.36(2) . ?
C22 C27 1.56(3) . ?
C23 C28 1.49(3) . ?
C11 C16 1.56(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.47(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.45(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.50(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.53(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 H26A 0.9801 . ?
C26 H26B 0.9799 . ?
C26 H26C 0.9801 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C5 C1 1.393(11) . ?
C5 C4 1.396(11) . ?
C5 C10 1.511(12) . ?
C1 C2 1.425(11) . ?
C1 C6 1.497(12) . ?
C2 C3 1.407(10) . ?
C2 C7 1.502(11) . ?
C3 C4 1.412(10) . ?
C3 C8 1.496(11) . ?
C4 C9 1.497(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
Dy1 Dy2 Dy3 59.937(16) . . ?
Cl4 Dy2 Dy1 48.49(5) . . ?
Cl4 Dy2 Dy3 48.47(6) . . ?
Cl1 Dy2 Dy1 46.15(6) . . ?
Cl1 Dy2 Dy3 105.42(6) . . ?
Cl1 Dy2 Cl4 74.01(8) . . ?
S1 Dy2 Dy1 45.00(7) . . ?
S1 Dy2 Dy3 44.89(6) . . ?
S1 Dy2 Cl4 75.29(8) . . ?
S1 Dy2 Cl1 82.99(9) . . ?
S1 Dy2 Cl3 83.04(9) . . ?
Cl3 Dy2 Dy1 105.36(6) . . ?
Cl3 Dy2 Dy3 46.15(6) . . ?
Cl3 Dy2 Cl4 73.70(9) . . ?
Cl3 Dy2 Cl1 147.12(9) . . ?
O2 Dy2 Dy1 108.3(2) . . ?
O2 Dy2 Dy3 111.4(2) . . ?
O2 Dy2 Cl4 73.0(2) . . ?
O2 Dy2 Cl1 85.6(2) . . ?
O2 Dy2 S1 148.2(2) . . ?
O2 Dy2 Cl3 90.8(2) . . ?
O2 Dy2 C14 88.4(5) . . ?
O2 Dy2 C12 98.5(6) . . ?
O2 Dy2 C13 76.7(4) . . ?
O2 Dy2 C15 119.2(5) . . ?
O2 Dy2 C11 125.8(5) . . ?
C14 Dy2 Dy1 160.8(4) . . ?
C14 Dy2 Dy3 123.5(4) . . ?
C14 Dy2 Cl4 149.8(3) . . ?
C14 Dy2 Cl1 129.2(3) . . ?
C14 Dy2 S1 121.5(4) . . ?
C14 Dy2 Cl3 83.2(3) . . ?
C14 Dy2 C13 30.2(5) . . ?
C12 Dy2 Dy1 115.7(4) . . ?
C12 Dy2 Dy3 149.8(6) . . ?
C12 Dy2 Cl4 153.8(3) . . ?
C12 Dy2 Cl1 80.7(3) . . ?
C12 Dy2 S1 108.8(6) . . ?
C12 Dy2 Cl3 132.1(3) . . ?
C12 Dy2 C14 50.5(5) . . ?
C12 Dy2 C13 30.5(6) . . ?
C12 Dy2 C15 49.8(5) . . ?
C12 Dy2 C11 30.0(6) . . ?
C13 Dy2 Dy1 143.4(4) . . ?
C13 Dy2 Dy3 153.6(4) . . ?
C13 Dy2 Cl4 149.5(4) . . ?
C13 Dy2 Cl1 100.1(4) . . ?
C13 Dy2 S1 134.6(4) . . ?
C13 Dy2 Cl3 110.9(4) . . ?
C15 Dy2 Dy1 131.3(5) . . ?
C15 Dy2 Dy3 108.0(4) . . ?
C15 Dy2 Cl4 155.7(4) . . ?
C15 Dy2 Cl1 125.3(5) . . ?
C15 Dy2 S1 91.4(5) . . ?
C15 Dy2 Cl3 84.7(5) . . ?
C15 Dy2 C14 30.8(6) . . ?
C15 Dy2 C13 49.8(5) . . ?
C15 Dy2 C11 29.9(6) . . ?
C11 Dy2 Dy1 110.8(5) . . ?
C11 Dy2 Dy3 120.3(5) . . ?
C11 Dy2 Cl4 158.5(4) . . ?
C11 Dy2 Cl1 95.5(6) . . ?
C11 Dy2 S1 84.9(5) . . ?
C11 Dy2 Cl3 112.7(6) . . ?
C11 Dy2 C14 50.2(6) . . ?
C11 Dy2 C13 49.6(6) . . ?
Dy2 Dy1 Dy3 60.306(16) . . ?
Cl4 Dy1 Dy2 48.35(6) . . ?
Cl4 Dy1 Dy3 48.65(6) . . ?
Cl1 Dy1 Dy2 46.50(6) . . ?
Cl1 Dy1 Dy3 106.13(6) . . ?
Cl1 Dy1 Cl4 74.15(8) . . ?
Cl1 Dy1 Cl2 148.49(9) . . ?
S1 Dy1 Dy2 45.18(6) . . ?
S1 Dy1 Dy3 45.10(6) . . ?
S1 Dy1 Cl4 75.32(8) . . ?
S1 Dy1 Cl1 83.46(9) . . ?
S1 Dy1 Cl2 82.89(10) . . ?
S1 Dy1 C5 82.6(3) . . ?
Cl2 Dy1 Dy2 106.09(6) . . ?
Cl2 Dy1 Dy3 46.35(6) . . ?
Cl2 Dy1 Cl4 74.96(9) . . ?
O1 Dy1 Dy2 109.1(2) . . ?
O1 Dy1 Dy3 108.6(2) . . ?
O1 Dy1 Cl4 72.0(2) . . ?
O1 Dy1 Cl1 88.3(3) . . ?
O1 Dy1 S1 147.3(2) . . ?
O1 Dy1 Cl2 88.0(3) . . ?
O1 Dy1 C5 130.1(4) . . ?
O1 Dy1 C1 112.0(4) . . ?
O1 Dy1 C2 82.1(4) . . ?
O1 Dy1 C3 80.8(4) . . ?
O1 Dy1 C4 109.0(4) . . ?
C5 Dy1 Dy2 112.4(3) . . ?
C5 Dy1 Dy3 115.3(3) . . ?
C5 Dy1 Cl4 157.7(3) . . ?
C5 Dy1 Cl1 100.7(3) . . ?
C5 Dy1 Cl2 105.5(3) . . ?
C1 Dy1 Dy2 138.4(3) . . ?
C1 Dy1 Dy3 110.8(3) . . ?
C1 Dy1 Cl4 156.4(3) . . ?
C1 Dy1 Cl1 128.2(3) . . ?
C1 Dy1 S1 97.8(3) . . ?
C1 Dy1 Cl2 81.9(3) . . ?
C1 Dy1 C5 30.1(3) . . ?
C1 Dy1 C4 49.7(4) . . ?
C2 Dy1 Dy2 160.8(2) . . ?
C2 Dy1 Dy3 132.2(3) . . ?
C2 Dy1 Cl4 149.9(3) . . ?
C2 Dy1 Cl1 120.9(2) . . ?
C2 Dy1 S1 129.0(3) . . ?
C2 Dy1 Cl2 89.5(2) . . ?
C2 Dy1 C5 51.2(3) . . ?
C2 Dy1 C1 31.3(2) . . ?
C2 Dy1 C3 31.0(2) . . ?
C2 Dy1 C4 51.0(3) . . ?
C3 Dy1 Dy2 133.1(2) . . ?
C3 Dy1 Dy3 161.3(3) . . ?
C3 Dy1 Cl4 148.6(3) . . ?
C3 Dy1 Cl1 90.0(2) . . ?
C3 Dy1 S1 130.6(3) . . ?
C3 Dy1 Cl2 120.2(2) . . ?
C3 Dy1 C5 50.7(3) . . ?
C3 Dy1 C1 50.6(3) . . ?
C3 Dy1 C4 30.8(2) . . ?
C4 Dy1 Dy2 109.9(3) . . ?
C4 Dy1 Dy3 142.2(3) . . ?
C4 Dy1 Cl4 153.0(3) . . ?
C4 Dy1 Cl1 78.9(3) . . ?
C4 Dy1 S1 100.4(3) . . ?
C4 Dy1 Cl2 131.6(3) . . ?
C4 Dy1 C5 30.1(2) . . ?
Dy1 Dy3 Dy2 59.757(16) . . ?
Cl4 Dy3 Dy2 48.04(6) . . ?
Cl4 Dy3 Dy1 48.35(5) . . ?
S1 Dy3 Dy2 44.87(6) . . ?
S1 Dy3 Dy1 44.89(7) . . ?
S1 Dy3 Cl4 74.95(8) . . ?
S1 Dy3 Cl3 82.78(9) . . ?
S1 Dy3 Cl2 82.57(10) . . ?
Cl3 Dy3 Dy2 45.87(6) . . ?
Cl3 Dy3 Dy1 104.91(6) . . ?
Cl3 Dy3 Cl4 73.21(9) . . ?
Cl2 Dy3 Dy2 105.39(7) . . ?
Cl2 Dy3 Dy1 46.18(7) . . ?
Cl2 Dy3 Cl4 74.64(9) . . ?
Cl2 Dy3 Cl3 147.14(10) . . ?
O3 Dy3 Dy2 110.8(2) . . ?
O3 Dy3 Dy1 107.7(2) . . ?
O3 Dy3 Cl4 72.7(3) . . ?
O3 Dy3 S1 147.5(3) . . ?
O3 Dy3 Cl3 90.9(2) . . ?
O3 Dy3 Cl2 86.0(2) . . ?
O3 Dy3 C21 120.7(6) . . ?
O3 Dy3 C25 89.7(7) . . ?
O3 Dy3 C24 77.3(5) . . ?
O3 Dy3 C22 124.0(5) . . ?
O3 Dy3 C23 95.6(5) . . ?
C21 Dy3 Dy2 127.6(5) . . ?
C21 Dy3 Dy1 109.2(3) . . ?
C21 Dy3 Cl4 157.5(3) . . ?
C21 Dy3 S1 89.2(5) . . ?
C21 Dy3 Cl3 121.2(5) . . ?
C21 Dy3 Cl2 87.8(5) . . ?
C21 Dy3 C25 31.1(7) . . ?
C21 Dy3 C24 49.3(6) . . ?
C21 Dy3 C22 31.1(6) . . ?
C21 Dy3 C23 50.4(5) . . ?
C25 Dy3 Dy2 158.2(5) . . ?
C25 Dy3 Dy1 122.0(6) . . ?
C25 Dy3 Cl4 151.7(4) . . ?
C25 Dy3 S1 118.5(7) . . ?
C25 Dy3 Cl3 130.4(5) . . ?
C25 Dy3 Cl2 82.4(5) . . ?
C25 Dy3 C24 29.5(7) . . ?
C25 Dy3 C23 49.6(6) . . ?
C24 Dy3 Dy2 146.3(6) . . ?
C24 Dy3 Dy1 151.2(6) . . ?
C24 Dy3 Cl4 149.7(4) . . ?
C24 Dy3 S1 135.2(4) . . ?
C24 Dy3 Cl3 103.3(6) . . ?
C24 Dy3 Cl2 107.8(6) . . ?
C22 Dy3 Dy2 109.4(3) . . ?
C22 Dy3 Dy1 125.8(4) . . ?
C22 Dy3 Cl4 157.5(4) . . ?
C22 Dy3 S1 88.0(4) . . ?
C22 Dy3 Cl3 90.3(4) . . ?
C22 Dy3 Cl2 118.3(4) . . ?
C22 Dy3 C25 50.4(6) . . ?
C22 Dy3 C24 48.2(6) . . ?
C22 Dy3 C23 29.8(5) . . ?
C23 Dy3 Dy2 118.5(4) . . ?
C23 Dy3 Dy1 155.6(4) . . ?
C23 Dy3 Cl4 151.3(4) . . ?
C23 Dy3 S1 114.6(4) . . ?
C23 Dy3 Cl3 81.0(4) . . ?
C23 Dy3 Cl2 131.9(4) . . ?
C23 Dy3 C24 28.8(6) . . ?
Dy2 Cl4 Dy1 83.16(7) . . ?
Dy2 Cl4 Dy3 83.49(8) . . ?
Dy1 Cl4 Dy3 83.00(7) . . ?
Dy1 Cl1 Dy2 87.36(8) . . ?
Dy2 S1 Dy3 90.24(9) . . ?
Dy1 S1 Dy2 89.82(9) . . ?
Dy1 S1 Dy3 90.01(9) . . ?
Dy2 Cl3 Dy3 87.98(8) . . ?
Dy1 Cl2 Dy3 87.47(9) . . ?
C35 O2 Dy2 124.1(8) . . ?
C35 O2 C38 106.8(10) . . ?
C38 O2 Dy2 124.4(8) . . ?
C34 O1 Dy1 124.3(9) . . ?
C31 O1 Dy1 123.2(9) . . ?
C31 O1 C34 107.3(12) . . ?
C42 O3 Dy3 122.7(8) . . ?
C42 O3 C39 109.4(12) . . ?
C39 O3 Dy3 124.3(8) . . ?
C13 C14 Dy2 75.8(9) . . ?
C13 C14 C15 106.4(15) . . ?
C13 C14 C19 125.2(19) . . ?
C15 C14 Dy2 73.7(8) . . ?
C15 C14 C19 128.2(19) . . ?
C19 C14 Dy2 119.4(10) . . ?
C13 C12 Dy2 76.7(8) . . ?
C13 C12 C17 128(2) . . ?
C11 C12 Dy2 75.5(10) . . ?
C11 C12 C13 107.9(15) . . ?
C11 C12 C17 123(2) . . ?
C17 C12 Dy2 122.2(10) . . ?
C14 C13 Dy2 74.1(8) . . ?
C14 C13 C12 108.0(15) . . ?
C14 C13 C18 124(2) . . ?
C12 C13 Dy2 72.8(9) . . ?
C12 C13 C18 128(2) . . ?
C18 C13 Dy2 120.7(11) . . ?
O2 C35 H35A 110.2 . . ?
O2 C35 H35B 110.2 . . ?
O2 C35 C36 107.6(13) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
O3 C42 H42A 110.6 . . ?
O3 C42 H42B 110.6 . . ?
O3 C42 C41 105.6(14) . . ?
H42A C42 H42B 108.7 . . ?
C41 C42 H42A 110.6 . . ?
C41 C42 H42B 110.6 . . ?
C25 C21 Dy3 74.8(10) . . ?
C25 C21 C26 134(2) . . ?
C22 C21 Dy3 74.5(8) . . ?
C22 C21 C25 105.3(16) . . ?
C22 C21 C26 121(2) . . ?
C26 C21 Dy3 120.5(12) . . ?
C14 C15 Dy2 75.5(9) . . ?
C14 C15 C20 124(2) . . ?
C11 C15 Dy2 75.4(9) . . ?
C11 C15 C14 108.6(15) . . ?
C11 C15 C20 128(2) . . ?
C20 C15 Dy2 117.0(12) . . ?
O2 C38 H38A 110.2 . . ?
O2 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C37 C38 O2 107.8(13) . . ?
C37 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
O1 C34 H34A 110.2 . . ?
O1 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C33 C34 O1 107.4(17) . . ?
C33 C34 H34A 110.2 . . ?
C33 C34 H34B 110.2 . . ?
C21 C25 Dy3 74.2(9) . . ?
C21 C25 C30 114(3) . . ?
C24 C25 Dy3 76.2(10) . . ?
C24 C25 C21 106.2(17) . . ?
C24 C25 C30 140(3) . . ?
C30 C25 Dy3 120.1(15) . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
C38 C37 C36 102.3(14) . . ?
H37A C37 H37B 109.2 . . ?
C36 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C25 C24 Dy3 74.3(10) . . ?
C25 C24 C29 119(3) . . ?
C23 C24 Dy3 75.4(10) . . ?
C23 C24 C25 112.5(19) . . ?
C23 C24 C29 129(3) . . ?
C29 C24 Dy3 119.5(15) . . ?
C21 C22 Dy3 74.4(9) . . ?
C21 C22 C27 133.2(19) . . ?
C23 C22 Dy3 76.0(10) . . ?
C23 C22 C21 108.8(16) . . ?
C23 C22 C27 117.8(19) . . ?
C27 C22 Dy3 120.6(12) . . ?
C24 C23 Dy3 75.8(11) . . ?
C24 C23 C22 107.2(18) . . ?
C24 C23 C28 119(2) . . ?
C22 C23 Dy3 74.1(9) . . ?
C22 C23 C28 134(2) . . ?
C28 C23 Dy3 120.4(14) . . ?
C12 C11 Dy2 74.5(8) . . ?
C12 C11 C16 129(2) . . ?
C15 C11 Dy2 74.7(10) . . ?
C15 C11 C12 109.0(17) . . ?
C15 C11 C16 122(2) . . ?
C16 C11 Dy2 118.9(13) . . ?
O1 C31 H31A 110.2 . . ?
O1 C31 H31B 110.2 . . ?
O1 C31 C32 107.3(17) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C42 C41 H41A 111.0 . . ?
C42 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C40 C41 C42 104(2) . . ?
C40 C41 H41A 111.0 . . ?
C40 C41 H41B 111.0 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C35 C36 C37 102.6(15) . . ?
C35 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
C37 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
H36A C36 H36B 109.2 . . ?
O3 C39 H39A 110.9 . . ?
O3 C39 H39B 110.9 . . ?
O3 C39 C40 104.2(15) . . ?
H39A C39 H39B 108.9 . . ?
C40 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C34 C33 C32 108(2) . . ?
H33A C33 H33B 108.4 . . ?
C32 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
C41 C40 C39 107.7(19) . . ?
C41 C40 H40A 110.2 . . ?
C41 C40 H40B 110.2 . . ?
C39 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C26 H26A 112.7 . . ?
C21 C26 H26B 111.7 . . ?
C21 C26 H26C 103.9 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C32 C33 103.2(18) . . ?
C31 C32 H32A 111.1 . . ?
C31 C32 H32B 111.1 . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
H32A C32 H32B 109.1 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C5 Dy1 72.7(5) . . ?
C1 C5 C4 106.6(9) . . ?
C1 C5 C10 128.0(15) . . ?
C4 C5 Dy1 73.1(8) . . ?
C4 C5 C10 125.4(15) . . ?
C10 C5 Dy1 119.7(14) . . ?
C5 C1 Dy1 77.2(6) . . ?
C5 C1 C2 109.9(9) . . ?
C5 C1 C6 124.8(14) . . ?
C2 C1 Dy1 73.3(5) . . ?
C2 C1 C6 125.0(14) . . ?
C6 C1 Dy1 121.8(11) . . ?
C1 C2 Dy1 75.4(5) . . ?
C1 C2 C7 125.2(12) . . ?
C3 C2 Dy1 75.2(6) . . ?
C3 C2 C1 106.2(8) . . ?
C3 C2 C7 128.4(13) . . ?
C7 C2 Dy1 118.4(9) . . ?
C2 C3 Dy1 73.9(6) . . ?
C2 C3 C4 107.8(8) . . ?
C2 C3 C8 127.7(12) . . ?
C4 C3 Dy1 75.4(7) . . ?
C4 C3 C8 124.6(13) . . ?
C8 C3 Dy1 117.2(10) . . ?
C5 C4 Dy1 76.8(8) . . ?
C5 C4 C3 109.5(9) . . ?
C5 C4 C9 123.3(13) . . ?
C3 C4 Dy1 73.8(7) . . ?
C3 C4 C9 127.0(13) . . ?
C9 C4 Dy1 121.1(12) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 O2 C35 C36 139.7(12) . . . . ?
Dy2 O2 C38 C37 -163.6(12) . . . . ?
Dy2 C14 C13 C12 65.4(11) . . . . ?
Dy2 C14 C13 C18 -116.7(16) . . . . ?
Dy2 C14 C15 C11 -68.8(12) . . . . ?
Dy2 C14 C15 C20 113.0(17) . . . . ?
Dy2 C12 C13 C14 -66.3(11) . . . . ?
Dy2 C12 C13 C18 115.9(17) . . . . ?
Dy2 C12 C11 C15 67.4(13) . . . . ?
Dy2 C12 C11 C16 -115(2) . . . . ?
Dy2 C15 C11 C12 -67.3(12) . . . . ?
Dy2 C15 C11 C16 114.9(18) . . . . ?
Dy1 O1 C34 C33 140.5(16) . . . . ?
Dy1 O1 C31 C32 -130.3(16) . . . . ?
Dy1 C5 C1 C2 -66.7(6) . . . . ?
Dy1 C5 C1 C6 120.1(14) . . . . ?
Dy1 C5 C4 C3 67.2(9) . . . . ?
Dy1 C5 C4 C9 -118.8(16) . . . . ?
Dy1 C1 C2 C3 -69.4(7) . . . . ?
Dy1 C1 C2 C7 114.7(12) . . . . ?
Dy1 C2 C3 C4 -68.4(9) . . . . ?
Dy1 C2 C3 C8 112.2(15) . . . . ?
Dy1 C3 C4 C5 -69.2(10) . . . . ?
Dy1 C3 C4 C9 117.1(17) . . . . ?
Dy3 O3 C42 C41 -137.4(14) . . . . ?
Dy3 O3 C39 C40 154.2(14) . . . . ?
Dy3 C21 C25 C24 70.1(13) . . . . ?
Dy3 C21 C25 C30 -116.5(17) . . . . ?
Dy3 C21 C22 C23 -68.9(11) . . . . ?
Dy3 C21 C22 C27 118(2) . . . . ?
Dy3 C25 C24 C23 66.4(14) . . . . ?
Dy3 C25 C24 C29 -115.4(19) . . . . ?
Dy3 C24 C23 C22 68.1(12) . . . . ?
Dy3 C24 C23 C28 -117.1(18) . . . . ?
Dy3 C22 C23 C24 -69.2(13) . . . . ?
Dy3 C22 C23 C28 117(2) . . . . ?
O2 C35 C36 C37 32.2(19) . . . . ?
O2 C38 C37 C36 26(2) . . . . ?
O1 C34 C33 C32 -1(3) . . . . ?
O1 C31 C32 C33 -25(3) . . . . ?
O3 C42 C41 C40 -31(2) . . . . ?
O3 C39 C40 C41 -15(3) . . . . ?
C14 C15 C11 Dy2 68.9(11) . . . . ?
C14 C15 C11 C12 2(2) . . . . ?
C14 C15 C11 C16 -176.3(16) . . . . ?
C13 C14 C15 Dy2 69.3(11) . . . . ?
C13 C14 C15 C11 0.5(18) . . . . ?
C13 C14 C15 C20 -177.7(16) . . . . ?
C13 C12 C11 Dy2 -70.5(10) . . . . ?
C13 C12 C11 C15 -3.1(19) . . . . ?
C13 C12 C11 C16 174.6(18) . . . . ?
C35 O2 C38 C37 -7.1(19) . . . . ?
C42 O3 C39 C40 -5(2) . . . . ?
C42 C41 C40 C39 28(3) . . . . ?
C21 C25 C24 Dy3 -68.6(12) . . . . ?
C21 C25 C24 C23 -2(2) . . . . ?
C21 C25 C24 C29 175.9(18) . . . . ?
C21 C22 C23 Dy3 67.9(11) . . . . ?
C21 C22 C23 C24 -1.4(19) . . . . ?
C21 C22 C23 C28 -175(2) . . . . ?
C15 C14 C13 Dy2 -67.8(10) . . . . ?
C15 C14 C13 C12 -2.4(17) . . . . ?
C15 C14 C13 C18 175.5(15) . . . . ?
C38 O2 C35 C36 -16.8(18) . . . . ?
C38 C37 C36 C35 -35(2) . . . . ?
C34 O1 C31 C32 25(2) . . . . ?
C34 C33 C32 C31 16(3) . . . . ?
C25 C21 C22 Dy3 69.0(11) . . . . ?
C25 C21 C22 C23 0.0(18) . . . . ?
C25 C21 C22 C27 -173.5(19) . . . . ?
C25 C24 C23 Dy3 -65.8(14) . . . . ?
C25 C24 C23 C22 2(2) . . . . ?
C25 C24 C23 C28 177.1(19) . . . . ?
C22 C21 C25 Dy3 -68.8(10) . . . . ?
C22 C21 C25 C24 1.3(18) . . . . ?
C22 C21 C25 C30 174.7(17) . . . . ?
C11 C12 C13 Dy2 69.7(11) . . . . ?
C11 C12 C13 C14 3.4(18) . . . . ?
C11 C12 C13 C18 -174.4(17) . . . . ?
C31 O1 C34 C33 -15(2) . . . . ?
C39 O3 C42 C41 22(2) . . . . ?
C20 C15 C11 Dy2 -113.0(18) . . . . ?
C20 C15 C11 C12 179.8(16) . . . . ?
C20 C15 C11 C16 2(3) . . . . ?
C27 C22 C23 Dy3 -117.5(15) . . . . ?
C27 C22 C23 C24 173.3(16) . . . . ?
C27 C22 C23 C28 0(3) . . . . ?
C19 C14 C13 Dy2 116.1(15) . . . . ?
C19 C14 C13 C12 -178.4(14) . . . . ?
C19 C14 C13 C18 -1(3) . . . . ?
C19 C14 C15 Dy2 -114.8(16) . . . . ?
C19 C14 C15 C11 176.4(16) . . . . ?
C19 C14 C15 C20 -2(3) . . . . ?
C17 C12 C13 Dy2 -120.7(16) . . . . ?
C17 C12 C13 C14 173.0(15) . . . . ?
C17 C12 C13 C18 -5(3) . . . . ?
C17 C12 C11 Dy2 119.3(15) . . . . ?
C17 C12 C11 C15 -173.3(15) . . . . ?
C17 C12 C11 C16 4(3) . . . . ?
C26 C21 C25 Dy3 118(2) . . . . ?
C26 C21 C25 C24 -172.1(19) . . . . ?
C26 C21 C25 C30 1(3) . . . . ?
C26 C21 C22 Dy3 -116.6(15) . . . . ?
C26 C21 C22 C23 174.5(15) . . . . ?
C26 C21 C22 C27 1(3) . . . . ?
C30 C25 C24 Dy3 121(3) . . . . ?
C30 C25 C24 C23 -173(3) . . . . ?
C30 C25 C24 C29 5(4) . . . . ?
C29 C24 C23 Dy3 116(2) . . . . ?
C29 C24 C23 C22 -176(2) . . . . ?
C29 C24 C23 C28 -1(3) . . . . ?
C5 C1 C2 Dy1 69.3(6) . . . . ?
C5 C1 C2 C3 -0.1(9) . . . . ?
C5 C1 C2 C7 -176.0(13) . . . . ?
C1 C5 C4 Dy1 -65.5(7) . . . . ?
C1 C5 C4 C3 1.7(14) . . . . ?
C1 C5 C4 C9 175.7(14) . . . . ?
C1 C2 C3 Dy1 69.6(6) . . . . ?
C1 C2 C3 C4 1.2(12) . . . . ?
C1 C2 C3 C8 -178.2(13) . . . . ?
C2 C3 C4 Dy1 67.4(8) . . . . ?
C2 C3 C4 C5 -1.9(15) . . . . ?
C2 C3 C4 C9 -175.6(16) . . . . ?
C4 C5 C1 Dy1 65.8(9) . . . . ?
C4 C5 C1 C2 -1.0(10) . . . . ?
C4 C5 C1 C6 -174.2(16) . . . . ?
C8 C3 C4 Dy1 -113.2(14) . . . . ?
C8 C3 C4 C5 177.6(14) . . . . ?
C8 C3 C4 C9 4(2) . . . . ?
C7 C2 C3 Dy1 -114.7(13) . . . . ?
C7 C2 C3 C4 176.9(13) . . . . ?
C7 C2 C3 C8 -3(2) . . . . ?
C6 C1 C2 Dy1 -117.5(14) . . . . ?
C6 C1 C2 C3 173.0(15) . . . . ?
C6 C1 C2 C7 -2.8(19) . . . . ?
C10 C5 C1 Dy1 -114.6(18) . . . . ?
C10 C5 C1 C2 178.7(18) . . . . ?
C10 C5 C1 C6 5(2) . . . . ?
C10 C5 C4 Dy1 114.9(18) . . . . ?
C10 C5 C4 C3 -177.9(18) . . . . ?
C10 C5 C4 C9 -4(3) . . . . ?

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

data_mp_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2344974'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H69 Cl4 Gd3 O3 S'
_chemical_formula_sum            'C42 H69 Cl4 Gd3 O3 S'
_chemical_formula_weight         1267.58
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6429(6)
_cell_length_b                   20.1652(10)
_cell_length_c                   18.8257(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.135(2)
_cell_angle_gamma                90
_cell_volume                     4799.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    4.398
_exptl_absorpt_correction_T_max  0.0999
_exptl_absorpt_correction_T_min  0.0546
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.5465.
The λ/2 correction factor is Not present.
;
_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    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39723
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.291
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7254
_reflns_number_total             8443
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.166
_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     491
_refine_ls_number_reflns         8443
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.263
_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)+69.9624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq, Uanis(Gd1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl1)
\\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Gd2) \\sim Ueq, Uanis(Gd3) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(O2) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(Cl2) \\sim Ueq,
Uanis(O3) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
3.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C38(H38A,H38B), C35(H35A,H35B), C42(H42A,H42B), C39(H39A,
 H39B), C31(H31A,H31B), C33(H33A,H33B), C32(H32A,H32B), C36(H36A,H36B),
 C40(H40A,H40B), C37(H37A,H37B), C41(H41A,H41B)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C20(H20A,
 H20B,H20C), C6(H6A,H6B,H6C), C28(H28A,H28B,H28C), C9(H9A,H9B,H9C), C8(H8A,H8B,
 H8C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Gd1 Gd 0.01557(4) 0.20539(2) 0.73805(3) 0.02881(13) Uani 1 1 d . U . . .
Gd2 Gd 0.24627(3) 0.30349(2) 0.65686(2) 0.02779(13) Uani 1 1 d . U . . .
Gd3 Gd 0.01906(3) 0.39639(2) 0.74853(3) 0.02599(12) Uani 1 1 d . U . . .
S1 S 0.03250(18) 0.30521(12) 0.64169(12) 0.0277(5) Uani 1 1 d . U . . .
Cl4 Cl 0.16680(17) 0.29800(12) 0.80046(12) 0.0303(5) Uani 1 1 d . U . . .
Cl2 Cl 0.21571(19) 0.43434(12) 0.69722(14) 0.0337(5) Uani 1 1 d . U . . .
Cl3 Cl -0.09963(19) 0.29857(12) 0.81374(14) 0.0372(5) Uani 1 1 d . U . . .
Cl1 Cl 0.2114(2) 0.17008(12) 0.68281(15) 0.0383(6) Uani 1 1 d . U . . .
O2 O 0.4013(6) 0.2990(4) 0.7394(4) 0.0448(18) Uani 1 1 d . U . . .
O3 O 0.0871(6) 0.4376(4) 0.8644(4) 0.0417(18) Uani 1 1 d . U . . .
O1 O 0.0792(6) 0.1549(4) 0.8493(4) 0.0425(18) Uani 1 1 d . U . . .
C14 C 0.3924(9) 0.3459(5) 0.5672(6) 0.040(2) Uani 1 1 d . U . . .
C34 C 0.0569(11) 0.1819(7) 0.9187(7) 0.058(3) Uani 1 1 d . U . . .
H34A H 0.003635 0.154502 0.943667 0.070 Uiso 1 1 calc R U . . .
H34B H 0.029774 0.227819 0.914795 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4030(10) 0.2773(6) 0.5668(7) 0.054(3) Uani 1 1 d . U . . .
C2 C -0.0422(11) 0.0851(6) 0.6957(9) 0.062(4) Uani 1 1 d . U . . .
C24 C -0.0731(11) 0.5153(6) 0.7606(8) 0.060(3) Uani 1 1 d . U . . .
C1 C -0.0678(11) 0.1267(7) 0.6388(7) 0.062(4) Uani 1 1 d . U . . .
C5 C -0.1535(10) 0.1653(6) 0.6642(8) 0.060(3) Uani 1 1 d . U . . .
C25 C -0.0378(9) 0.5127(6) 0.6922(8) 0.055(3) Uani 1 1 d . U . . .
C22 C -0.1662(9) 0.4381(6) 0.7004(8) 0.056(3) Uani 1 1 d . U . . .
C38 C 0.4427(11) 0.3554(7) 0.7768(7) 0.062(4) Uani 1 1 d . U . . .
H38A H 0.386422 0.388737 0.784456 0.074 Uiso 1 1 calc R U . . .
H38B H 0.500470 0.376206 0.749296 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2504(11) 0.2986(10) 0.5139(7) 0.077(4) Uani 1 1 d . U . . .
C15 C 0.2960(10) 0.3620(7) 0.5337(7) 0.056(3) Uani 1 1 d . U . . .
C35 C 0.4296(11) 0.2406(7) 0.7807(8) 0.063(4) Uani 1 1 d . U . . .
H35A H 0.372023 0.207355 0.778784 0.075 Uiso 1 1 calc R U . . .
H35B H 0.494877 0.220124 0.761639 0.075 Uiso 1 1 calc R U . . .
C21 C -0.0927(12) 0.4657(7) 0.6552(7) 0.061(4) Uani 1 1 d . U . . .
C42 C 0.1847(11) 0.4742(7) 0.8747(7) 0.064(4) Uani 1 1 d . U . . .
H42A H 0.175578 0.520959 0.859890 0.077 Uiso 1 1 calc R U . . .
H42B H 0.242302 0.454309 0.846249 0.077 Uiso 1 1 calc R U . . .
C39 C 0.0600(11) 0.4063(7) 0.9300(7) 0.061(3) Uani 1 1 d . U . . .
H39A H 0.039313 0.359621 0.921701 0.074 Uiso 1 1 calc R U . . .
H39B H 0.000003 0.429693 0.952638 0.074 Uiso 1 1 calc R U . . .
C4 C -0.1741(11) 0.1459(8) 0.7336(9) 0.066(4) Uani 1 1 d . U . . .
C31 C 0.1688(12) 0.1117(7) 0.8576(8) 0.070(4) Uani 1 1 d . U . . .
H31A H 0.221602 0.120835 0.820080 0.084 Uiso 1 1 calc R U . . .
H31B H 0.146186 0.064832 0.853276 0.084 Uiso 1 1 calc R U . . .
C23 C -0.1537(10) 0.4691(7) 0.7674(8) 0.062(4) Uani 1 1 d . U . . .
C12 C 0.3159(14) 0.2505(8) 0.5349(9) 0.077(4) Uani 1 1 d . U . . .
C3 C -0.1070(13) 0.0992(8) 0.7508(8) 0.072(4) Uani 1 1 d . U . . .
C19 C 0.4689(14) 0.3969(10) 0.5926(10) 0.108(6) Uani 1 1 d . U . . .
H19A H 0.430179 0.433929 0.614005 0.162 Uiso 1 1 calc R U . . .
H19B H 0.510596 0.413185 0.552359 0.162 Uiso 1 1 calc R U . . .
H19C H 0.516221 0.377185 0.628032 0.162 Uiso 1 1 calc R U . . .
C33 C 0.1596(12) 0.1807(9) 0.9574(8) 0.079(4) Uani 1 1 d . U . . .
H33A H 0.199921 0.222128 0.949212 0.095 Uiso 1 1 calc R U . . .
H33B H 0.148713 0.174949 1.009108 0.095 Uiso 1 1 calc R U . . .
C16 C 0.1487(17) 0.2890(14) 0.4706(11) 0.151(9) Uani 1 1 d . U . . .
H16A H 0.097027 0.264413 0.498966 0.226 Uiso 1 1 calc R U . . .
H16B H 0.164737 0.264045 0.427252 0.226 Uiso 1 1 calc R U . . .
H16C H 0.119452 0.332406 0.457830 0.226 Uiso 1 1 calc R U . . .
C30 C 0.0435(14) 0.5595(9) 0.6573(12) 0.112(7) Uani 1 1 d . U . . .
H30A H 0.092020 0.576508 0.693654 0.168 Uiso 1 1 calc R U . . .
H30B H 0.006427 0.596624 0.634715 0.168 Uiso 1 1 calc R U . . .
H30C H 0.083690 0.535030 0.621384 0.168 Uiso 1 1 calc R U . . .
C29 C -0.0390(16) 0.5652(9) 0.8175(11) 0.111(7) Uani 1 1 d . U . . .
H29A H -0.026063 0.541947 0.862344 0.166 Uiso 1 1 calc R U . . .
H29B H -0.095129 0.598164 0.824170 0.166 Uiso 1 1 calc R U . . .
H29C H 0.025947 0.587600 0.802301 0.166 Uiso 1 1 calc R U . . .
C26 C -0.0853(17) 0.4501(10) 0.5771(10) 0.118(7) Uani 1 1 d . U . . .
H26A H -0.117518 0.406685 0.568286 0.178 Uiso 1 1 d R U . . .
H26B H -0.010858 0.449095 0.562876 0.178 Uiso 1 1 d R U . . .
H26C H -0.122818 0.484005 0.549556 0.178 Uiso 1 1 d R U . . .
C27 C -0.2522(13) 0.3883(9) 0.6825(13) 0.119(7) Uani 1 1 d . U . . .
H27A H -0.275387 0.395252 0.633297 0.178 Uiso 1 1 d R U . . .
H27B H -0.312677 0.393702 0.714457 0.178 Uiso 1 1 d R U . . .
H27C H -0.223327 0.343502 0.687527 0.178 Uiso 1 1 d R U . . .
C32 C 0.2149(17) 0.1231(11) 0.9268(11) 0.111(6) Uani 1 1 d . U . . .
H32A H 0.291462 0.132408 0.922435 0.133 Uiso 1 1 calc R U . . .
H32B H 0.205451 0.083678 0.957412 0.133 Uiso 1 1 calc R U . . .
C36 C 0.4465(18) 0.2628(11) 0.8532(11) 0.114(7) Uani 1 1 d . U . . .
H36A H 0.379788 0.261018 0.880632 0.137 Uiso 1 1 calc R U . . .
H36B H 0.500142 0.234970 0.877376 0.137 Uiso 1 1 calc R U . . .
C40 C 0.1527(16) 0.4094(10) 0.9751(11) 0.106(6) Uani 1 1 d . U . . .
H40A H 0.197231 0.369488 0.968903 0.127 Uiso 1 1 calc R U . . .
H40B H 0.132266 0.413027 1.025736 0.127 Uiso 1 1 calc R U . . .
C17 C 0.298(2) 0.1801(11) 0.5149(13) 0.154(9) Uani 1 1 d . U . . .
H17A H 0.302844 0.152178 0.557439 0.231 Uiso 1 1 calc R U . . .
H17B H 0.352782 0.166303 0.480885 0.231 Uiso 1 1 calc R U . . .
H17C H 0.228399 0.175286 0.493179 0.231 Uiso 1 1 calc R U . . .
C10 C -0.2163(18) 0.2151(10) 0.6223(14) 0.148(9) Uani 1 1 d . U . . .
H10A H -0.239478 0.250930 0.653820 0.222 Uiso 1 1 calc R U . . .
H10B H -0.278367 0.193394 0.601354 0.222 Uiso 1 1 calc R U . . .
H10C H -0.172155 0.233499 0.584403 0.222 Uiso 1 1 calc R U . . .
C7 C 0.0381(17) 0.0299(9) 0.6921(14) 0.133(8) Uani 1 1 d . U . . .
H7A H 0.093595 0.041644 0.658126 0.199 Uiso 1 1 calc R U . . .
H7B H 0.003180 -0.011078 0.676696 0.199 Uiso 1 1 calc R U . . .
H7C H 0.069551 0.023208 0.739178 0.199 Uiso 1 1 calc R U . . .
C37 C 0.4833(17) 0.3304(10) 0.8461(10) 0.101(6) Uani 1 1 d . U . . .
H37A H 0.561517 0.331893 0.846973 0.122 Uiso 1 1 calc R U . . .
H37B H 0.456089 0.358029 0.885491 0.122 Uiso 1 1 calc R U . . .
C20 C 0.2499(19) 0.4262(11) 0.5141(11) 0.137(8) Uani 1 1 d . U . . .
H20A H 0.178623 0.429719 0.534050 0.206 Uiso 1 1 calc R U . . .
H20B H 0.246180 0.429725 0.462269 0.206 Uiso 1 1 calc R U . . .
H20C H 0.294247 0.461994 0.532982 0.206 Uiso 1 1 calc R U . . .
C6 C -0.0189(18) 0.1258(12) 0.5661(10) 0.134(8) Uani 1 1 d . U . . .
H6A H -0.007620 0.171465 0.549814 0.202 Uiso 1 1 calc R U . . .
H6B H -0.066345 0.102936 0.532907 0.202 Uiso 1 1 calc R U . . .
H6C H 0.049038 0.102548 0.568044 0.202 Uiso 1 1 calc R U . . .
C28 C -0.2216(17) 0.4572(11) 0.8307(12) 0.131(8) Uani 1 1 d . U . . .
H28A H -0.258360 0.498276 0.843345 0.196 Uiso 1 1 calc R U . . .
H28B H -0.177492 0.442733 0.870624 0.196 Uiso 1 1 calc R U . . .
H28C H -0.273734 0.422677 0.819606 0.196 Uiso 1 1 calc R U . . .
C9 C -0.2645(17) 0.1720(13) 0.7793(14) 0.153(9) Uani 1 1 d . U . . .
H9A H -0.236713 0.185866 0.825663 0.230 Uiso 1 1 calc R U . . .
H9B H -0.317117 0.136893 0.786053 0.230 Uiso 1 1 calc R U . . .
H9C H -0.297632 0.209989 0.755674 0.230 Uiso 1 1 calc R U . . .
C8 C -0.110(2) 0.0593(12) 0.8207(13) 0.162(10) Uani 1 1 d . U . . .
H8A H -0.038699 0.045088 0.833386 0.243 Uiso 1 1 calc R U . . .
H8B H -0.155661 0.020319 0.814422 0.243 Uiso 1 1 calc R U . . .
H8C H -0.138984 0.087295 0.858653 0.243 Uiso 1 1 calc R U . . .
C41 C 0.2104(14) 0.4705(9) 0.9513(9) 0.091(5) Uani 1 1 d . U . . .
H41A H 0.184753 0.510344 0.976802 0.109 Uiso 1 1 calc R U . . .
H41B H 0.287552 0.466055 0.958992 0.109 Uiso 1 1 calc R U . . .
C18 C 0.4976(16) 0.2410(11) 0.5934(11) 0.123(7) Uani 1 1 d . U . . .
H18A H 0.528696 0.265260 0.633391 0.184 Uiso 1 1 calc R U . . .
H18B H 0.549826 0.237233 0.555170 0.184 Uiso 1 1 calc R U . . .
H18C H 0.476625 0.196570 0.609021 0.184 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd2 3.8442(7) . ?
Gd1 Gd3 3.8568(7) . ?
Gd1 S1 2.718(2) . ?
Gd1 Cl4 2.918(2) . ?
Gd1 Cl3 2.773(3) . ?
Gd1 Cl1 2.780(3) . ?
Gd1 O1 2.461(7) . ?
Gd1 C2 2.655(12) . ?
Gd1 C1 2.667(12) . ?
Gd1 C5 2.673(11) . ?
Gd1 C4 2.683(13) . ?
Gd1 C3 2.655(14) . ?
Gd2 Gd3 3.8422(7) . ?
Gd2 S1 2.717(2) . ?
Gd2 Cl4 2.888(2) . ?
Gd2 Cl2 2.773(2) . ?
Gd2 Cl1 2.770(3) . ?
Gd2 O2 2.499(7) . ?
Gd2 C14 2.648(10) . ?
Gd2 C13 2.665(12) . ?
Gd2 C11 2.694(13) . ?
Gd2 C15 2.677(12) . ?
Gd2 C12 2.682(15) . ?
Gd3 S1 2.731(2) . ?
Gd3 Cl4 2.893(2) . ?
Gd3 Cl2 2.777(2) . ?
Gd3 Cl3 2.767(3) . ?
Gd3 O3 2.487(7) . ?
Gd3 C24 2.675(11) . ?
Gd3 C25 2.672(11) . ?
Gd3 C22 2.647(11) . ?
Gd3 C21 2.650(12) . ?
Gd3 C23 2.655(11) . ?
O2 C38 1.435(14) . ?
O2 C35 1.456(14) . ?
O3 C42 1.451(14) . ?
O3 C39 1.429(14) . ?
O1 C34 1.445(14) . ?
O1 C31 1.438(14) . ?
C14 C13 1.390(16) . ?
C14 C15 1.408(16) . ?
C14 C19 1.489(18) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.488(19) . ?
C13 C12 1.36(2) . ?
C13 C18 1.49(2) . ?
C2 C1 1.40(2) . ?
C2 C3 1.35(2) . ?
C2 C7 1.51(2) . ?
C24 C25 1.364(19) . ?
C24 C23 1.387(19) . ?
C24 C29 1.53(2) . ?
C1 C5 1.417(19) . ?
C1 C6 1.50(2) . ?
C5 C4 1.39(2) . ?
C5 C10 1.50(2) . ?
C25 C21 1.365(19) . ?
C25 C30 1.54(2) . ?
C22 C21 1.378(19) . ?
C22 C23 1.416(19) . ?
C22 C27 1.517(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.49(2) . ?
C11 C15 1.45(2) . ?
C11 C12 1.33(2) . ?
C11 C16 1.53(2) . ?
C15 C20 1.47(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.45(2) . ?
C21 C26 1.51(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.48(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.45(2) . ?
C4 C3 1.31(2) . ?
C4 C9 1.52(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.44(2) . ?
C23 C28 1.49(2) . ?
C12 C17 1.49(2) . ?
C3 C8 1.54(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.47(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9803 . ?
C26 H26B 0.9801 . ?
C26 H26C 0.9795 . ?
C27 H27A 0.9803 . ?
C27 H27B 0.9799 . ?
C27 H27C 0.9798 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.45(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.50(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
Gd2 Gd1 Gd3 59.858(12) . . ?
S1 Gd1 Gd2 44.98(5) . . ?
S1 Gd1 Gd3 45.07(5) . . ?
S1 Gd1 Cl4 75.06(7) . . ?
S1 Gd1 Cl3 83.31(7) . . ?
S1 Gd1 Cl1 82.44(7) . . ?
Cl4 Gd1 Gd2 48.22(5) . . ?
Cl4 Gd1 Gd3 48.15(4) . . ?
Cl3 Gd1 Gd2 104.80(5) . . ?
Cl3 Gd1 Gd3 45.82(5) . . ?
Cl3 Gd1 Cl4 72.78(7) . . ?
Cl3 Gd1 Cl1 146.60(8) . . ?
Cl1 Gd1 Gd2 46.05(5) . . ?
Cl1 Gd1 Gd3 105.36(5) . . ?
Cl1 Gd1 Cl4 74.42(7) . . ?
O1 Gd1 Gd2 107.73(18) . . ?
O1 Gd1 Gd3 111.47(18) . . ?
O1 Gd1 S1 147.98(19) . . ?
O1 Gd1 Cl4 73.14(19) . . ?
O1 Gd1 Cl3 90.81(18) . . ?
O1 Gd1 Cl1 85.58(18) . . ?
O1 Gd1 C2 88.1(4) . . ?
O1 Gd1 C1 118.5(4) . . ?
O1 Gd1 C5 125.2(4) . . ?
O1 Gd1 C4 97.6(4) . . ?
O1 Gd1 C3 77.2(4) . . ?
C2 Gd1 Gd2 124.0(4) . . ?
C2 Gd1 Gd3 158.5(3) . . ?
C2 Gd1 S1 119.9(4) . . ?
C2 Gd1 Cl4 152.3(3) . . ?
C2 Gd1 Cl3 129.0(3) . . ?
C2 Gd1 Cl1 84.1(3) . . ?
C2 Gd1 C1 30.5(4) . . ?
C2 Gd1 C5 49.3(4) . . ?
C2 Gd1 C4 48.5(4) . . ?
C1 Gd1 Gd2 109.1(3) . . ?
C1 Gd1 Gd3 129.4(3) . . ?
C1 Gd1 S1 90.2(3) . . ?
C1 Gd1 Cl4 157.0(3) . . ?
C1 Gd1 Cl3 123.8(3) . . ?
C1 Gd1 Cl1 86.4(3) . . ?
C1 Gd1 C5 30.8(4) . . ?
C1 Gd1 C4 50.2(4) . . ?
C5 Gd1 Gd2 123.7(3) . . ?
C5 Gd1 Gd3 109.7(3) . . ?
C5 Gd1 S1 86.6(3) . . ?
C5 Gd1 Cl4 157.8(3) . . ?
C5 Gd1 Cl3 93.0(3) . . ?
C5 Gd1 Cl1 116.1(3) . . ?
C5 Gd1 C4 30.1(4) . . ?
C4 Gd1 Gd2 153.8(4) . . ?
C4 Gd1 Gd3 117.3(3) . . ?
C4 Gd1 S1 112.5(4) . . ?
C4 Gd1 Cl4 152.1(3) . . ?
C4 Gd1 Cl3 81.3(3) . . ?
C4 Gd1 Cl1 132.1(3) . . ?
C3 Gd1 Gd2 153.5(4) . . ?
C3 Gd1 Gd3 143.9(4) . . ?
C3 Gd1 S1 134.8(3) . . ?
C3 Gd1 Cl4 149.5(3) . . ?
C3 Gd1 Cl3 101.1(4) . . ?
C3 Gd1 Cl1 110.4(4) . . ?
C3 Gd1 C2 29.6(5) . . ?
C3 Gd1 C1 49.7(4) . . ?
C3 Gd1 C5 48.4(4) . . ?
C3 Gd1 C4 28.4(5) . . ?
Gd3 Gd2 Gd1 60.234(12) . . ?
S1 Gd2 Gd1 45.00(5) . . ?
S1 Gd2 Gd3 45.29(5) . . ?
S1 Gd2 Cl4 75.57(7) . . ?
S1 Gd2 Cl2 82.96(7) . . ?
S1 Gd2 Cl1 82.65(7) . . ?
Cl4 Gd2 Gd1 48.87(5) . . ?
Cl4 Gd2 Gd3 48.41(4) . . ?
Cl2 Gd2 Gd1 105.92(5) . . ?
Cl2 Gd2 Gd3 46.23(5) . . ?
Cl2 Gd2 Cl4 74.40(7) . . ?
Cl1 Gd2 Gd1 46.27(5) . . ?
Cl1 Gd2 Gd3 105.95(5) . . ?
Cl1 Gd2 Cl4 75.04(7) . . ?
Cl1 Gd2 Cl2 148.59(8) . . ?
O2 Gd2 Gd1 109.20(18) . . ?
O2 Gd2 Gd3 108.93(18) . . ?
O2 Gd2 S1 147.56(19) . . ?
O2 Gd2 Cl4 71.99(19) . . ?
O2 Gd2 Cl2 88.49(19) . . ?
O2 Gd2 Cl1 88.87(19) . . ?
O2 Gd2 C14 82.0(3) . . ?
O2 Gd2 C13 78.8(4) . . ?
O2 Gd2 C11 127.1(4) . . ?
O2 Gd2 C15 111.6(4) . . ?
O2 Gd2 C12 105.0(5) . . ?
C14 Gd2 Gd1 162.0(2) . . ?
C14 Gd2 Gd3 130.7(2) . . ?
C14 Gd2 S1 128.6(3) . . ?
C14 Gd2 Cl4 148.6(2) . . ?
C14 Gd2 Cl2 88.0(2) . . ?
C14 Gd2 Cl1 122.6(2) . . ?
C14 Gd2 C13 30.3(4) . . ?
C14 Gd2 C11 50.2(4) . . ?
C14 Gd2 C15 30.7(4) . . ?
C14 Gd2 C12 49.6(4) . . ?
C13 Gd2 Gd1 135.8(3) . . ?
C13 Gd2 Gd3 160.1(3) . . ?
C13 Gd2 S1 132.6(3) . . ?
C13 Gd2 Cl4 148.1(3) . . ?
C13 Gd2 Cl2 117.8(3) . . ?
C13 Gd2 Cl1 92.2(3) . . ?
C13 Gd2 C11 48.7(4) . . ?
C13 Gd2 C15 50.2(4) . . ?
C13 Gd2 C12 29.6(4) . . ?
C11 Gd2 Gd1 113.3(3) . . ?
C11 Gd2 Gd3 118.9(4) . . ?
C11 Gd2 S1 85.2(3) . . ?
C11 Gd2 Cl4 160.3(3) . . ?
C11 Gd2 Cl2 108.2(4) . . ?
C11 Gd2 Cl1 98.3(4) . . ?
C15 Gd2 Gd1 138.7(3) . . ?
C15 Gd2 Gd3 110.6(2) . . ?
C15 Gd2 S1 98.0(3) . . ?
C15 Gd2 Cl4 155.5(3) . . ?
C15 Gd2 Cl2 81.4(3) . . ?
C15 Gd2 Cl1 128.2(3) . . ?
C15 Gd2 C11 31.3(5) . . ?
C15 Gd2 C12 49.9(4) . . ?
C12 Gd2 Gd1 112.7(3) . . ?
C12 Gd2 Gd3 145.7(4) . . ?
C12 Gd2 S1 104.1(4) . . ?
C12 Gd2 Cl4 154.3(4) . . ?
C12 Gd2 Cl2 131.3(4) . . ?
C12 Gd2 Cl1 79.5(3) . . ?
C12 Gd2 C11 28.8(5) . . ?
Gd2 Gd3 Gd1 59.908(12) . . ?
S1 Gd3 Gd1 44.82(5) . . ?
S1 Gd3 Gd2 45.01(5) . . ?
S1 Gd3 Cl4 75.28(7) . . ?
S1 Gd3 Cl2 82.65(7) . . ?
S1 Gd3 Cl3 83.20(7) . . ?
Cl4 Gd3 Gd1 48.69(5) . . ?
Cl4 Gd3 Gd2 48.30(5) . . ?
Cl2 Gd3 Gd1 105.52(5) . . ?
Cl2 Gd3 Gd2 46.15(5) . . ?
Cl2 Gd3 Cl4 74.26(7) . . ?
Cl3 Gd3 Gd1 45.95(5) . . ?
Cl3 Gd3 Gd2 104.98(5) . . ?
Cl3 Gd3 Cl4 73.24(7) . . ?
Cl3 Gd3 Cl2 146.89(7) . . ?
O3 Gd3 Gd1 112.49(17) . . ?
O3 Gd3 Gd2 107.44(17) . . ?
O3 Gd3 S1 148.15(18) . . ?
O3 Gd3 Cl4 73.20(18) . . ?
O3 Gd3 Cl2 84.55(18) . . ?
O3 Gd3 Cl3 92.05(18) . . ?
O3 Gd3 C24 77.0(3) . . ?
O3 Gd3 C25 98.5(4) . . ?
O3 Gd3 C22 119.9(4) . . ?
O3 Gd3 C21 126.0(4) . . ?
O3 Gd3 C23 88.9(4) . . ?
C24 Gd3 Gd1 153.4(3) . . ?
C24 Gd3 Gd2 143.2(4) . . ?
C24 Gd3 S1 133.9(3) . . ?
C24 Gd3 Cl4 150.1(3) . . ?
C24 Gd3 Cl2 100.0(3) . . ?
C24 Gd3 Cl3 111.4(4) . . ?
C25 Gd3 Gd1 148.6(3) . . ?
C25 Gd3 Gd2 116.8(3) . . ?
C25 Gd3 S1 108.4(3) . . ?
C25 Gd3 Cl4 155.3(3) . . ?
C25 Gd3 Cl2 82.0(3) . . ?
C25 Gd3 Cl3 131.0(3) . . ?
C25 Gd3 C24 29.6(4) . . ?
C22 Gd3 Gd1 106.9(3) . . ?
C22 Gd3 Gd2 131.5(3) . . ?
C22 Gd3 S1 91.1(3) . . ?
C22 Gd3 Cl4 154.7(3) . . ?
C22 Gd3 Cl2 125.8(3) . . ?
C22 Gd3 Cl3 84.2(3) . . ?
C22 Gd3 C24 50.1(4) . . ?
C22 Gd3 C25 49.3(4) . . ?
C22 Gd3 C21 30.2(4) . . ?
C22 Gd3 C23 31.0(4) . . ?
C21 Gd3 Gd1 119.1(3) . . ?
C21 Gd3 Gd2 110.9(3) . . ?
C21 Gd3 S1 84.3(3) . . ?
C21 Gd3 Cl4 158.2(3) . . ?
C21 Gd3 Cl2 95.8(3) . . ?
C21 Gd3 Cl3 112.4(4) . . ?
C21 Gd3 C24 49.6(4) . . ?
C21 Gd3 C25 29.7(4) . . ?
C21 Gd3 C23 50.2(4) . . ?
C23 Gd3 Gd1 123.3(3) . . ?
C23 Gd3 Gd2 161.0(3) . . ?
C23 Gd3 S1 121.5(4) . . ?
C23 Gd3 Cl4 149.8(3) . . ?
C23 Gd3 Cl2 129.2(3) . . ?
C23 Gd3 Cl3 83.5(3) . . ?
C23 Gd3 C24 30.2(4) . . ?
C23 Gd3 C25 49.3(4) . . ?
Gd1 S1 Gd3 90.11(7) . . ?
Gd2 S1 Gd1 90.02(7) . . ?
Gd2 S1 Gd3 89.70(7) . . ?
Gd2 Cl4 Gd1 82.92(6) . . ?
Gd2 Cl4 Gd3 83.29(6) . . ?
Gd3 Cl4 Gd1 83.16(6) . . ?
Gd2 Cl2 Gd3 87.62(7) . . ?
Gd3 Cl3 Gd1 88.23(7) . . ?
Gd2 Cl1 Gd1 87.68(7) . . ?
C38 O2 Gd2 124.1(7) . . ?
C38 O2 C35 106.8(9) . . ?
C35 O2 Gd2 123.6(7) . . ?
C42 O3 Gd3 125.4(7) . . ?
C39 O3 Gd3 121.8(7) . . ?
C39 O3 C42 108.4(9) . . ?
C34 O1 Gd1 123.4(6) . . ?
C31 O1 Gd1 126.8(7) . . ?
C31 O1 C34 106.6(9) . . ?
C13 C14 Gd2 75.5(7) . . ?
C13 C14 C15 108.1(11) . . ?
C13 C14 C19 128.8(14) . . ?
C15 C14 Gd2 75.8(7) . . ?
C15 C14 C19 123.1(14) . . ?
C19 C14 Gd2 118.2(9) . . ?
O1 C34 H34A 110.7 . . ?
O1 C34 H34B 110.7 . . ?
O1 C34 C33 105.4(11) . . ?
H34A C34 H34B 108.8 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
C14 C13 Gd2 74.2(7) . . ?
C14 C13 C18 124.5(15) . . ?
C12 C13 Gd2 75.9(8) . . ?
C12 C13 C14 108.6(12) . . ?
C12 C13 C18 126.9(16) . . ?
C18 C13 Gd2 118.8(10) . . ?
C1 C2 Gd1 75.2(7) . . ?
C1 C2 C7 124.4(17) . . ?
C3 C2 Gd1 75.2(8) . . ?
C3 C2 C1 108.8(13) . . ?
C3 C2 C7 126.7(18) . . ?
C7 C2 Gd1 120.2(10) . . ?
C25 C24 Gd3 75.1(7) . . ?
C25 C24 C23 107.7(12) . . ?
C25 C24 C29 126.3(16) . . ?
C23 C24 Gd3 74.1(7) . . ?
C23 C24 C29 125.6(16) . . ?
C29 C24 Gd3 121.8(9) . . ?
C2 C1 Gd1 74.3(7) . . ?
C2 C1 C5 104.3(12) . . ?
C2 C1 C6 126.5(17) . . ?
C5 C1 Gd1 74.9(7) . . ?
C5 C1 C6 129.0(17) . . ?
C6 C1 Gd1 118.9(9) . . ?
C1 C5 Gd1 74.3(7) . . ?
C1 C5 C10 126.4(18) . . ?
C4 C5 Gd1 75.3(7) . . ?
C4 C5 C1 108.0(12) . . ?
C4 C5 C10 125.5(18) . . ?
C10 C5 Gd1 119.4(10) . . ?
C24 C25 Gd3 75.3(7) . . ?
C24 C25 C21 109.9(12) . . ?
C24 C25 C30 126.8(15) . . ?
C21 C25 Gd3 74.2(7) . . ?
C21 C25 C30 123.1(16) . . ?
C30 C25 Gd3 121.8(9) . . ?
C21 C22 Gd3 75.0(7) . . ?
C21 C22 C23 107.3(12) . . ?
C21 C22 C27 127.9(16) . . ?
C23 C22 Gd3 74.8(7) . . ?
C23 C22 C27 124.6(16) . . ?
C27 C22 Gd3 119.9(9) . . ?
O2 C38 H38A 110.4 . . ?
O2 C38 H38B 110.4 . . ?
O2 C38 C37 106.7(12) . . ?
H38A C38 H38B 108.6 . . ?
C37 C38 H38A 110.4 . . ?
C37 C38 H38B 110.4 . . ?
C15 C11 Gd2 73.7(7) . . ?
C15 C11 C16 125.5(19) . . ?
C12 C11 Gd2 75.1(9) . . ?
C12 C11 C15 108.5(12) . . ?
C12 C11 C16 125.8(19) . . ?
C16 C11 Gd2 121.2(11) . . ?
C14 C15 Gd2 73.5(6) . . ?
C14 C15 C11 104.8(11) . . ?
C14 C15 C20 131.2(17) . . ?
C11 C15 Gd2 75.0(7) . . ?
C11 C15 C20 123.8(16) . . ?
C20 C15 Gd2 120.9(11) . . ?
O2 C35 H35A 110.4 . . ?
O2 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 O2 106.7(13) . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C25 C21 Gd3 76.1(7) . . ?
C25 C21 C22 108.0(12) . . ?
C25 C21 C26 127.6(16) . . ?
C22 C21 Gd3 74.8(7) . . ?
C22 C21 C26 124.1(16) . . ?
C26 C21 Gd3 120.2(9) . . ?
O3 C42 H42A 110.4 . . ?
O3 C42 H42B 110.4 . . ?
O3 C42 C41 106.8(12) . . ?
H42A C42 H42B 108.6 . . ?
C41 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
O3 C39 H39A 110.3 . . ?
O3 C39 H39B 110.3 . . ?
O3 C39 C40 107.0(12) . . ?
H39A C39 H39B 108.6 . . ?
C40 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
C5 C4 Gd1 74.6(7) . . ?
C5 C4 C9 125.2(18) . . ?
C3 C4 Gd1 74.6(8) . . ?
C3 C4 C5 108.2(14) . . ?
C3 C4 C9 126.5(19) . . ?
C9 C4 Gd1 119.9(10) . . ?
O1 C31 H31A 110.0 . . ?
O1 C31 H31B 110.0 . . ?
O1 C31 C32 108.5(13) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C24 C23 Gd3 75.7(7) . . ?
C24 C23 C22 107.1(12) . . ?
C24 C23 C28 127.4(17) . . ?
C22 C23 Gd3 74.2(7) . . ?
C22 C23 C28 125.3(17) . . ?
C28 C23 Gd3 119.6(10) . . ?
C13 C12 Gd2 74.5(8) . . ?
C13 C12 C17 128(2) . . ?
C11 C12 Gd2 76.1(9) . . ?
C11 C12 C13 110.0(13) . . ?
C11 C12 C17 121.8(19) . . ?
C17 C12 Gd2 123.3(12) . . ?
C2 C3 Gd1 75.2(8) . . ?
C2 C3 C8 124.3(19) . . ?
C4 C3 Gd1 77.0(9) . . ?
C4 C3 C2 110.8(14) . . ?
C4 C3 C8 124.5(19) . . ?
C8 C3 Gd1 121.0(11) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C34 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C32 C33 C34 103.6(14) . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C26 H26A 109.0 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 110.0 . . ?
H26A C26 H26B 109.4 . . ?
H26A C26 H26C 109.4 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.1 . . ?
C22 C27 H27B 110.5 . . ?
C22 C27 H27C 108.8 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C32 C33 106.8(15) . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C35 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C37 C36 C35 104.4(16) . . ?
C37 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
C39 C40 C41 104.7(15) . . ?
H40A C40 H40B 108.9 . . ?
C41 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C38 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
C36 C37 C38 106.9(15) . . ?
C36 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C42 C41 C40 103.1(14) . . ?
C42 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
C40 C41 H41A 111.1 . . ?
C40 C41 H41B 111.1 . . ?
H41A C41 H41B 109.1 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Gd1 O1 C34 C33 -134.0(10) . . . . ?
Gd1 O1 C31 C32 147.6(12) . . . . ?
Gd1 C2 C1 C5 -69.4(8) . . . . ?
Gd1 C2 C1 C6 114.6(13) . . . . ?
Gd1 C2 C3 C4 69.6(11) . . . . ?
Gd1 C2 C3 C8 -117.7(15) . . . . ?
Gd1 C1 C5 C4 -68.4(8) . . . . ?
Gd1 C1 C5 C10 115.3(14) . . . . ?
Gd1 C5 C4 C3 -67.7(10) . . . . ?
Gd1 C5 C4 C9 116.0(15) . . . . ?
Gd1 C4 C3 C2 -68.5(10) . . . . ?
Gd1 C4 C3 C8 118.9(16) . . . . ?
Gd2 O2 C38 C37 146.9(11) . . . . ?
Gd2 O2 C35 C36 -131.3(12) . . . . ?
Gd2 C14 C13 C12 68.8(10) . . . . ?
Gd2 C14 C13 C18 -114.4(13) . . . . ?
Gd2 C14 C15 C11 -69.0(8) . . . . ?
Gd2 C14 C15 C20 116.8(16) . . . . ?
Gd2 C13 C12 C11 68.5(11) . . . . ?
Gd2 C13 C12 C17 -120.4(18) . . . . ?
Gd2 C11 C15 C14 68.0(8) . . . . ?
Gd2 C11 C15 C20 -117.3(14) . . . . ?
Gd2 C11 C12 C13 -67.5(11) . . . . ?
Gd2 C11 C12 C17 120.8(16) . . . . ?
Gd3 O3 C42 C41 -162.9(10) . . . . ?
Gd3 O3 C39 C40 143.5(11) . . . . ?
Gd3 C24 C25 C21 66.8(9) . . . . ?
Gd3 C24 C25 C30 -118.9(13) . . . . ?
Gd3 C24 C23 C22 -68.2(8) . . . . ?
Gd3 C24 C23 C28 116.6(15) . . . . ?
Gd3 C25 C21 C22 68.7(9) . . . . ?
Gd3 C25 C21 C26 -117.6(14) . . . . ?
Gd3 C22 C21 C25 -69.5(9) . . . . ?
Gd3 C22 C21 C26 116.5(13) . . . . ?
Gd3 C22 C23 C24 69.2(8) . . . . ?
Gd3 C22 C23 C28 -115.4(14) . . . . ?
O2 C38 C37 C36 -11(2) . . . . ?
O2 C35 C36 C37 -30(2) . . . . ?
O3 C42 C41 C40 23.2(18) . . . . ?
O3 C39 C40 C41 28.6(19) . . . . ?
O1 C34 C33 C32 -30.5(17) . . . . ?
O1 C31 C32 C33 -7(2) . . . . ?
C14 C13 C12 Gd2 -67.6(9) . . . . ?
C14 C13 C12 C11 0.9(17) . . . . ?
C14 C13 C12 C17 172.0(16) . . . . ?
C34 O1 C31 C32 -12.3(17) . . . . ?
C34 C33 C32 C31 23(2) . . . . ?
C13 C14 C15 Gd2 69.3(8) . . . . ?
C13 C14 C15 C11 0.3(13) . . . . ?
C13 C14 C15 C20 -173.9(15) . . . . ?
C2 C1 C5 Gd1 69.0(8) . . . . ?
C2 C1 C5 C4 0.6(13) . . . . ?
C2 C1 C5 C10 -175.7(13) . . . . ?
C24 C25 C21 Gd3 -67.5(9) . . . . ?
C24 C25 C21 C22 1.1(14) . . . . ?
C24 C25 C21 C26 174.9(13) . . . . ?
C1 C2 C3 Gd1 -68.4(9) . . . . ?
C1 C2 C3 C4 1.2(16) . . . . ?
C1 C2 C3 C8 173.9(14) . . . . ?
C1 C5 C4 Gd1 67.8(8) . . . . ?
C1 C5 C4 C3 0.1(15) . . . . ?
C1 C5 C4 C9 -176.2(14) . . . . ?
C5 C4 C3 Gd1 67.6(9) . . . . ?
C5 C4 C3 C2 -0.8(16) . . . . ?
C5 C4 C3 C8 -173.5(14) . . . . ?
C25 C24 C23 Gd3 68.2(9) . . . . ?
C25 C24 C23 C22 0.0(13) . . . . ?
C25 C24 C23 C28 -175.2(14) . . . . ?
C38 O2 C35 C36 23.4(16) . . . . ?
C15 C14 C13 Gd2 -69.5(8) . . . . ?
C15 C14 C13 C12 -0.7(15) . . . . ?
C15 C14 C13 C18 176.1(13) . . . . ?
C15 C11 C12 Gd2 66.7(9) . . . . ?
C15 C11 C12 C13 -0.8(17) . . . . ?
C15 C11 C12 C17 -172.4(15) . . . . ?
C35 O2 C38 C37 -7.6(16) . . . . ?
C35 C36 C37 C38 25(2) . . . . ?
C21 C22 C23 Gd3 -68.6(8) . . . . ?
C21 C22 C23 C24 0.6(13) . . . . ?
C21 C22 C23 C28 176.0(13) . . . . ?
C42 O3 C39 C40 -14.1(16) . . . . ?
C39 O3 C42 C41 -6.3(16) . . . . ?
C39 C40 C41 C42 -32(2) . . . . ?
C31 O1 C34 C33 26.7(14) . . . . ?
C23 C24 C25 Gd3 -67.5(8) . . . . ?
C23 C24 C25 C21 -0.7(14) . . . . ?
C23 C24 C25 C30 173.5(12) . . . . ?
C23 C22 C21 Gd3 68.4(8) . . . . ?
C23 C22 C21 C25 -1.1(14) . . . . ?
C23 C22 C21 C26 -175.1(12) . . . . ?
C12 C11 C15 Gd2 -67.7(11) . . . . ?
C12 C11 C15 C14 0.3(15) . . . . ?
C12 C11 C15 C20 175.0(15) . . . . ?
C3 C2 C1 Gd1 68.4(10) . . . . ?
C3 C2 C1 C5 -1.1(14) . . . . ?
C3 C2 C1 C6 -177.1(13) . . . . ?
C19 C14 C13 Gd2 114.7(13) . . . . ?
C19 C14 C13 C12 -176.6(13) . . . . ?
C19 C14 C13 C18 0(2) . . . . ?
C19 C14 C15 Gd2 -114.6(12) . . . . ?
C19 C14 C15 C11 176.4(12) . . . . ?
C19 C14 C15 C20 2(2) . . . . ?
C16 C11 C15 Gd2 117.0(16) . . . . ?
C16 C11 C15 C14 -175.0(15) . . . . ?
C16 C11 C15 C20 0(2) . . . . ?
C16 C11 C12 Gd2 -118.0(17) . . . . ?
C16 C11 C12 C13 174.5(15) . . . . ?
C16 C11 C12 C17 3(3) . . . . ?
C30 C25 C21 Gd3 118.0(12) . . . . ?
C30 C25 C21 C22 -173.4(12) . . . . ?
C30 C25 C21 C26 0(2) . . . . ?
C29 C24 C25 Gd3 118.8(13) . . . . ?
C29 C24 C25 C21 -174.4(13) . . . . ?
C29 C24 C25 C30 0(2) . . . . ?
C29 C24 C23 Gd3 -118.1(13) . . . . ?
C29 C24 C23 C22 173.8(12) . . . . ?
C29 C24 C23 C28 -1(2) . . . . ?
C27 C22 C21 Gd3 -116.5(14) . . . . ?
C27 C22 C21 C25 174.0(13) . . . . ?
C27 C22 C21 C26 0(2) . . . . ?
C27 C22 C23 Gd3 116.1(13) . . . . ?
C27 C22 C23 C24 -174.7(12) . . . . ?
C27 C22 C23 C28 1(2) . . . . ?
C10 C5 C4 Gd1 -115.9(14) . . . . ?
C10 C5 C4 C3 176.4(14) . . . . ?
C10 C5 C4 C9 0(2) . . . . ?
C7 C2 C1 Gd1 -116.8(14) . . . . ?
C7 C2 C1 C5 173.8(13) . . . . ?
C7 C2 C1 C6 -2(2) . . . . ?
C7 C2 C3 Gd1 116.9(15) . . . . ?
C7 C2 C3 C4 -173.5(14) . . . . ?
C7 C2 C3 C8 -1(2) . . . . ?
C6 C1 C5 Gd1 -115.1(14) . . . . ?
C6 C1 C5 C4 176.4(13) . . . . ?
C6 C1 C5 C10 0(2) . . . . ?
C9 C4 C3 Gd1 -116.1(15) . . . . ?
C9 C4 C3 C2 175.4(14) . . . . ?
C9 C4 C3 C8 3(3) . . . . ?
C18 C13 C12 Gd2 115.6(14) . . . . ?
C18 C13 C12 C11 -175.8(14) . . . . ?
C18 C13 C12 C17 -5(3) . . . . ?

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

data_mp_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2344973'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H69 Cl4 O3 Te Y3'
_chemical_formula_sum            'C42 H69 Cl4 O3 Te Y3'
_chemical_formula_weight         1158.10
_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'
Cl Cl 0.1484 0.1585 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7624(11)
_cell_length_b                   20.192(4)
_cell_length_c                   18.727(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.396(5)
_cell_angle_gamma                90
_cell_volume                     4824.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    4.427
_exptl_absorpt_correction_T_max  0.0289
_exptl_absorpt_correction_T_min  0.0076
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1398 before and 0.0795 after correction.
The Ratio of minimum to maximum transmission is 0.2630.
The λ/2 correction factor is Not present.
;
_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    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.292
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6655
_reflns_number_total             11079
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         11079
_refine_ls_number_restraints     939
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.015
_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)+(0.0445P)²+5.3165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C25 = C21-C22 = C25-C24 = C24-C23 = C23-C22
 1.42 with sigma of 0.02
 C21-C26 = C22-C27
 1.5 with sigma of 0.02
 C25-C30 = C24-C29 = C23-C28
 1.51 with sigma of 0.02
 C4-C3 = C4-C5 = C3-C2 = C2-C1 = C1-C5
 1.42 with sigma of 0.02
 C4-C9 = C5-C10
 1.5 with sigma of 0.02
 C3-C8 = C2-C7 = C1-C6
 1.51 with sigma of 0.02
 C13-C18 = C12-C17
 1.5 with sigma of 0.02
 O1-C31 = O1-C34
 1.44 with sigma of 0.02
 C38-C37 = C36-C35
 1.53 with sigma of 0.02
 C31-C32 = C33-C34
 1.53 with sigma of 0.02
 C14-C19 = C15-C20 = C11-C16
 1.51 with sigma of 0.02
 C32-C33
 1.54 with sigma of 0.02
 C37-C36
 1.54 with sigma of 0.02
 O2-C38 = O2-C35
 1.44 with sigma of 0.02
 O3-C42 = O3-C39
 1.44 with sigma of 0.02
 C42-C41 = C40-C39
 1.53 with sigma of 0.02
 C41-C40
 1.54 with sigma of 0.02
 C13-C14 = C13-C12 = C14-C15 = C15-C11 = C11-C12
 1.42 with sigma of 0.02
 C21-C30 = C21-C27 = C25-C29
 2.6 with sigma of 0.04
 C24-C28 = C23-C27
 2.61 with sigma of 0.04
 C21-C24 = C21-C23
 2.29 with sigma of 0.04
 C25-C23 = C24-C22
 2.3 with sigma of 0.04
 C2-C6 = C1-C10
 2.61 with sigma of 0.04
 C4-C2 = C4-C1
 2.29 with sigma of 0.04
 C4-C8 = C4-C10 = C3-C7
 2.6 with sigma of 0.04
 C3-C1 = C2-C5
 2.3 with sigma of 0.04
 C13-C19 = C13-C17 = C14-C20
 2.6 with sigma of 0.04
 O2-C37 = O2-C36 = C38-C36 = C37-C35
 2.38 with sigma of 0.04
 C15-C16 = C11-C17
 2.61 with sigma of 0.04
 C13-C15 = C13-C11
 2.29 with sigma of 0.04
 C14-C11 = C15-C12
 2.3 with sigma of 0.04
 O1-C32 = O1-C33 = C31-C33 = C32-C34
 2.38 with sigma of 0.04
 O3-C41 = O3-C40 = C42-C40 = C41-C39
 2.38 with sigma of 0.04
 C21-C25 \\sim C25-C24 \\sim C24-C23 \\sim C23-C22 \\sim C22-C21
 with sigma of 0.02
 C21-C24 \\sim C25-C23 \\sim C24-C22 \\sim C22-C25 \\sim C21-C23
 with sigma of 0.04
 C21-C26 \\sim C25-C30 \\sim C24-C29 \\sim C23-C28 \\sim C22-C27
 with sigma of 0.02
 C26-C25 \\sim C26-C22 \\sim C30-C21 \\sim C30-C24 \\sim C29-C25 \\sim C29-C23
\\sim C28-C24 \\sim C28-C22
 \\sim C27-C23 \\sim C27-C21
 with sigma of 0.04
 C4-C2 \\sim C3-C1 \\sim C2-C5 \\sim C5-C3 \\sim C4-C1
 with sigma of 0.04
 C4-C3 \\sim C3-C2 \\sim C2-C1 \\sim C1-C5 \\sim C5-C4
 with sigma of 0.02
 C4-C9 \\sim C3-C8 \\sim C2-C7 \\sim C1-C6 \\sim C5-C10
 with sigma of 0.02
 C9-C3 \\sim C9-C5 \\sim C8-C4 \\sim C8-C2 \\sim C7-C3 \\sim C7-C1 \\sim C6-C2
\\sim C6-C5 \\sim C10-C1 \\sim C10-C4
 with sigma of 0.04
 C13-C15 \\sim C14-C11 \\sim C15-C12 \\sim C12-C14 \\sim C13-C11
 with sigma of 0.04
 C13-C18 \\sim C14-C19 \\sim C15-C20 \\sim C11-C16 \\sim C12-C17
 with sigma of 0.02
 C18-C14 \\sim C18-C12 \\sim C19-C13 \\sim C19-C15 \\sim C20-C14 \\sim C20-C11
\\sim C16-C15 \\sim C16-C12
 \\sim C17-C11 \\sim C17-C13
 with sigma of 0.04
 C31-C32 \\sim C32-C33 \\sim C33-C34
 with sigma of 0.02
 O1-C32 \\sim O1-C33
 with sigma of 0.04
 O1-C31 \\sim O1-C34
 with sigma of 0.02
 O2-C37 \\sim O2-C36
 with sigma of 0.04
 C37-C35 \\sim C38-C36
 with sigma of 0.04
 C42-C41 \\sim C41-C40 \\sim C40-C39
 with sigma of 0.02
 O3-C42 \\sim O3-C39
 with sigma of 0.02
 O3-C41 \\sim O3-C40
 with sigma of 0.04
 C41-C39 \\sim C42-C40
 with sigma of 0.04
 C13-C14 \\sim C14-C15 \\sim C15-C11 \\sim C11-C12 \\sim C12-C13
 with sigma of 0.02
 C32-C34 \\sim C31-C33
 with sigma of 0.04
 C38-C37 \\sim C37-C36 \\sim C36-C35
 with sigma of 0.02
 O2-C38 \\sim O2-C35
 with sigma of 0.02
3. Restrained planarity
 C21, C25, C24, C23, C22, C27, C28, C29, C30, C26
 with sigma of 0.1
 C4, C3, C2, C1, C5, C10, C6, C7, C8, C9
 with sigma of 0.1
 C13, C14, C15, C11, C12, C17, C16, C20, C19, C18
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C21 \\sim C25 \\sim C24 \\sim C23 \\sim C22 \\sim C27 \\sim C28 \\sim C29 \\sim
C30 \\sim C26: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C4 \\sim C3 \\sim C2 \\sim C1 \\sim C5 \\sim C10 \\sim C6 \\sim C7 \\sim C8
\\sim C9: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O1 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O3 \\sim C42 \\sim C41 \\sim C40 \\sim C39: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C13 \\sim C14 \\sim C15 \\sim C11 \\sim C12 \\sim C17 \\sim C16 \\sim C20 \\sim
C19 \\sim C18: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O2 \\sim C38 \\sim C37 \\sim C36 \\sim C35: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C21, C25, C24, C23, C22, C27, C28, C29, C30, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C3, C2, C1, C5, C10, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C15, C11, C12, C17, C16, C20, C19, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C38, C37, C36, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C42, C41, C40, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C38(H38A,
 H38B), C37(H37A,H37B), C36(H36A,H36B), C35(H35A,H35B), C42(H42A,H42B),
 C41(H41A,H41B), C40(H40A,H40B), C39(H39A,H39B)
6.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C26(H26A,H26B,H26C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C7(H7A,H7B,
 H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Te1 Te 0.51102(3) 0.20491(2) 0.61222(2) 0.04243(12) Uani 1 1 d . . . . .
Y3 Y 0.51379(4) 0.11026(3) 0.73885(3) 0.03789(15) Uani 1 1 d . . . . .
Y1 Y 0.51116(4) 0.30483(3) 0.73314(3) 0.03941(15) Uani 1 1 d . . . . .
Y2 Y 0.74394(4) 0.20662(3) 0.64872(3) 0.04031(15) Uani 1 1 d . . . . .
Cl4 Cl 0.65821(10) 0.20917(7) 0.78648(7) 0.0414(3) Uani 1 1 d . . . . .
Cl3 Cl 0.40209(11) 0.20832(8) 0.80381(9) 0.0492(4) Uani 1 1 d . . . . .
Cl1 Cl 0.70327(11) 0.33764(8) 0.67787(9) 0.0483(4) Uani 1 1 d . . . . .
Cl2 Cl 0.70629(11) 0.07665(7) 0.68565(8) 0.0448(3) Uani 1 1 d . . . . .
C21 C 0.4018(5) 0.0356(3) 0.6502(3) 0.0679(18) Uani 1 1 d D U . . .
C25 C 0.4603(4) -0.0086(3) 0.6917(4) 0.0621(17) Uani 1 1 d D U . . .
C24 C 0.4252(5) -0.0070(3) 0.7614(4) 0.0673(18) Uani 1 1 d D U . . .
C23 C 0.3443(5) 0.0399(3) 0.7632(4) 0.075(2) Uani 1 1 d D U . . .
C22 C 0.3301(5) 0.0660(3) 0.6946(4) 0.077(2) Uani 1 1 d D U . . .
C27 C 0.2464(7) 0.1138(4) 0.6701(8) 0.176(7) Uani 1 1 d D U . . .
H27A H 0.226191 0.141712 0.710265 0.264 Uiso 1 1 calc R U . . .
H27B H 0.185161 0.089164 0.652039 0.264 Uiso 1 1 calc R U . . .
H27C H 0.273416 0.141791 0.631879 0.264 Uiso 1 1 calc R U . . .
C28 C 0.2767(9) 0.0534(6) 0.8266(7) 0.177(7) Uani 1 1 d D U . . .
H28A H 0.297182 0.095686 0.848410 0.266 Uiso 1 1 calc R U . . .
H28B H 0.286052 0.017745 0.861749 0.266 Uiso 1 1 calc R U . . .
H28C H 0.202994 0.055385 0.810835 0.266 Uiso 1 1 calc R U . . .
C29 C 0.4581(10) -0.0528(5) 0.8212(6) 0.159(6) Uani 1 1 d D U . . .
H29A H 0.524921 -0.073766 0.809855 0.238 Uiso 1 1 calc R U . . .
H29B H 0.404491 -0.086928 0.827073 0.238 Uiso 1 1 calc R U . . .
H29C H 0.466425 -0.027437 0.865622 0.238 Uiso 1 1 calc R U . . .
C30 C 0.5407(7) -0.0565(4) 0.6621(7) 0.140(5) Uani 1 1 d D U . . .
H30A H 0.583685 -0.033474 0.627305 0.210 Uiso 1 1 calc R U . . .
H30B H 0.504301 -0.093684 0.638757 0.210 Uiso 1 1 calc R U . . .
H30C H 0.585641 -0.073177 0.701288 0.210 Uiso 1 1 calc R U . . .
C26 C 0.4075(11) 0.0433(6) 0.5696(4) 0.164(6) Uani 1 1 d D U . . .
H26A H 0.381327 0.087139 0.555602 0.246 Uiso 1 1 calc R U . . .
H26B H 0.364347 0.009075 0.546129 0.246 Uiso 1 1 calc R U . . .
H26C H 0.480342 0.038526 0.555065 0.246 Uiso 1 1 calc R U . . .
C4 C 0.3263(5) 0.3652(3) 0.7371(4) 0.0645(17) Uani 1 1 d D U . . .
C3 C 0.3994(5) 0.4129(3) 0.7575(4) 0.0725(19) Uani 1 1 d D U . . .
C2 C 0.4611(5) 0.4275(3) 0.6986(4) 0.0693(19) Uani 1 1 d D U . . .
C1 C 0.4256(5) 0.3888(3) 0.6399(3) 0.0603(16) Uani 1 1 d D U . . .
C5 C 0.3410(4) 0.3497(3) 0.6645(4) 0.0584(16) Uani 1 1 d D U . . .
C10 C 0.2715(6) 0.3052(4) 0.6201(6) 0.096(3) Uani 1 1 d D U . . .
H10A H 0.305964 0.294689 0.575283 0.144 Uiso 1 1 calc R U . . .
H10B H 0.204845 0.327700 0.609519 0.144 Uiso 1 1 calc R U . . .
H10C H 0.258285 0.264237 0.646393 0.144 Uiso 1 1 calc R U . . .
C6 C 0.4647(7) 0.3920(5) 0.5652(4) 0.100(3) Uani 1 1 d D U . . .
H6A H 0.540884 0.398060 0.566669 0.150 Uiso 1 1 calc R U . . .
H6B H 0.431537 0.429299 0.539985 0.150 Uiso 1 1 calc R U . . .
H6C H 0.447229 0.350664 0.540213 0.150 Uiso 1 1 calc R U . . .
C7 C 0.5422(7) 0.4814(4) 0.6933(7) 0.135(5) Uani 1 1 d D U . . .
H7A H 0.553008 0.502195 0.740221 0.202 Uiso 1 1 calc R U . . .
H7B H 0.517874 0.514765 0.658727 0.202 Uiso 1 1 calc R U . . .
H7C H 0.608336 0.462292 0.677649 0.202 Uiso 1 1 calc R U . . .
C8 C 0.4001(9) 0.4473(5) 0.8298(5) 0.130(5) Uani 1 1 d D U . . .
H8A H 0.415271 0.414782 0.867492 0.195 Uiso 1 1 calc R U . . .
H8B H 0.331431 0.467394 0.837426 0.195 Uiso 1 1 calc R U . . .
H8C H 0.454144 0.481765 0.830917 0.195 Uiso 1 1 calc R U . . .
C9 C 0.2388(6) 0.3393(5) 0.7819(6) 0.109(4) Uani 1 1 d D U . . .
H9A H 0.207652 0.300124 0.758975 0.163 Uiso 1 1 calc R U . . .
H9B H 0.185109 0.373650 0.786567 0.163 Uiso 1 1 calc R U . . .
H9C H 0.266693 0.327347 0.829406 0.163 Uiso 1 1 calc R U . . .
C13 C 0.7663(5) 0.2311(3) 0.5110(3) 0.0622(17) Uani 1 1 d D U . . .
C14 C 0.7801(5) 0.1624(3) 0.5199(3) 0.073(2) Uani 1 1 d D U . . .
C15 C 0.8771(6) 0.1553(3) 0.5597(4) 0.077(2) Uani 1 1 d D U . . .
C11 C 0.9155(5) 0.2182(4) 0.5731(4) 0.083(2) Uani 1 1 d D U . . .
C12 C 0.8487(6) 0.2634(4) 0.5438(4) 0.078(2) Uani 1 1 d D U . . .
C17 C 0.8690(12) 0.3376(4) 0.5408(7) 0.186(7) Uani 1 1 d D U . . .
H17A H 0.815282 0.360988 0.567553 0.280 Uiso 1 1 calc R U . . .
H17B H 0.866482 0.352397 0.490941 0.280 Uiso 1 1 calc R U . . .
H17C H 0.938313 0.347270 0.561972 0.280 Uiso 1 1 calc R U . . .
C16 C 1.0201(6) 0.2380(8) 0.6078(6) 0.175(7) Uani 1 1 d D U . . .
H16A H 1.007766 0.260470 0.653242 0.263 Uiso 1 1 calc R U . . .
H16B H 1.057258 0.267946 0.575955 0.263 Uiso 1 1 calc R U . . .
H16C H 1.062678 0.198285 0.616636 0.263 Uiso 1 1 calc R U . . .
C20 C 0.9286(12) 0.0907(6) 0.5772(7) 0.215(9) Uani 1 1 d D U . . .
H20A H 0.909075 0.076657 0.625182 0.322 Uiso 1 1 calc R U . . .
H20B H 1.004853 0.095787 0.575592 0.322 Uiso 1 1 calc R U . . .
H20C H 0.905612 0.057201 0.542315 0.322 Uiso 1 1 calc R U . . .
C19 C 0.7106(10) 0.1091(6) 0.4903(6) 0.201(8) Uani 1 1 d D U . . .
H19A H 0.683158 0.082664 0.529522 0.302 Uiso 1 1 calc R U . . .
H19B H 0.750905 0.080457 0.458765 0.302 Uiso 1 1 calc R U . . .
H19C H 0.652224 0.129075 0.463018 0.302 Uiso 1 1 calc R U . . .
C18 C 0.6819(8) 0.2651(8) 0.4671(5) 0.169(7) Uani 1 1 d D U . . .
H18A H 0.621814 0.235282 0.460854 0.253 Uiso 1 1 calc R U . . .
H18B H 0.709174 0.276681 0.420257 0.253 Uiso 1 1 calc R U . . .
H18C H 0.659879 0.305429 0.491649 0.253 Uiso 1 1 calc R U . . .
O1 O 0.5809(3) 0.3464(2) 0.8460(2) 0.0523(11) Uani 1 1 d D U . . .
C31 C 0.6664(6) 0.3928(4) 0.8536(4) 0.080(2) Uani 1 1 d D U . . .
H31A H 0.640955 0.438557 0.845484 0.095 Uiso 1 1 calc R U . . .
H31B H 0.720949 0.382986 0.818378 0.095 Uiso 1 1 calc R U . . .
C32 C 0.7098(9) 0.3856(6) 0.9273(5) 0.142(5) Uani 1 1 d D U . . .
H32A H 0.691515 0.424636 0.956434 0.171 Uiso 1 1 calc R U . . .
H32B H 0.787088 0.381605 0.926721 0.171 Uiso 1 1 calc R U . . .
C33 C 0.6629(8) 0.3248(6) 0.9572(5) 0.123(4) Uani 1 1 d D U . . .
H33A H 0.710001 0.286293 0.951474 0.147 Uiso 1 1 calc R U . . .
H33B H 0.648425 0.330483 1.008538 0.147 Uiso 1 1 calc R U . . .
C34 C 0.5643(6) 0.3158(4) 0.9150(4) 0.071(2) Uani 1 1 d D U . . .
H34A H 0.548149 0.268156 0.909123 0.086 Uiso 1 1 calc R U . . .
H34B H 0.505180 0.337412 0.939114 0.086 Uiso 1 1 calc R U . . .
O2 O 0.8874(3) 0.2117(2) 0.7368(2) 0.0544(11) Uani 1 1 d D U . . .
C38 C 0.9150(7) 0.2688(4) 0.7789(4) 0.082(3) Uani 1 1 d D U . . .
H38A H 0.853191 0.297900 0.784105 0.098 Uiso 1 1 calc R U . . .
H38B H 0.970698 0.294405 0.755431 0.098 Uiso 1 1 calc R U . . .
C37 C 0.9518(11) 0.2457(5) 0.8480(5) 0.143(5) Uani 1 1 d D U . . .
H37A H 1.018384 0.267988 0.861666 0.171 Uiso 1 1 calc R U . . .
H37B H 0.899455 0.256006 0.884602 0.171 Uiso 1 1 calc R U . . .
C36 C 0.9676(11) 0.1750(4) 0.8439(5) 0.134(5) Uani 1 1 d D U . . .
H36A H 0.927745 0.152125 0.881270 0.160 Uiso 1 1 calc R U . . .
H36B H 1.042833 0.164171 0.850646 0.160 Uiso 1 1 calc R U . . .
C35 C 0.9301(6) 0.1547(4) 0.7729(4) 0.074(2) Uani 1 1 d D U . . .
H35A H 0.988634 0.136127 0.745508 0.089 Uiso 1 1 calc R U . . .
H35B H 0.875503 0.120126 0.777010 0.089 Uiso 1 1 calc R U . . .
O3 O 0.5911(3) 0.0725(2) 0.8516(2) 0.0528(11) Uani 1 1 d D U . . .
C42 C 0.5624(7) 0.1008(4) 0.9185(4) 0.079(2) Uani 1 1 d D U . . .
H42A H 0.490232 0.087282 0.930193 0.095 Uiso 1 1 calc R U . . .
H42B H 0.564744 0.149699 0.915682 0.095 Uiso 1 1 calc R U . . .
C41 C 0.6363(9) 0.0772(6) 0.9734(5) 0.132(4) Uani 1 1 d D U . . .
H41A H 0.598214 0.056305 1.012955 0.159 Uiso 1 1 calc R U . . .
H41B H 0.678095 0.114594 0.992997 0.159 Uiso 1 1 calc R U . . .
C40 C 0.7047(8) 0.0289(6) 0.9399(4) 0.113(4) Uani 1 1 d D U . . .
H40A H 0.686710 -0.016559 0.955227 0.136 Uiso 1 1 calc R U . . .
H40B H 0.778900 0.037667 0.953343 0.136 Uiso 1 1 calc R U . . .
C39 C 0.6878(6) 0.0361(4) 0.8617(4) 0.072(2) Uani 1 1 d D U . . .
H39A H 0.746720 0.060625 0.840653 0.086 Uiso 1 1 calc R U . . .
H39B H 0.682450 -0.007888 0.838639 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Y3 3.0450(8) . ?
Te1 Y1 3.0329(8) . ?
Te1 Y2 3.0341(7) . ?
Y3 Y1 3.9302(10) . ?
Y3 Y2 3.9374(8) . ?
Y3 Cl4 2.8462(15) . ?
Y3 Cl3 2.7417(16) . ?
Y3 Cl2 2.7582(15) . ?
Y3 C21 2.638(6) . ?
Y3 C25 2.641(6) . ?
Y3 C24 2.661(6) . ?
Y3 C23 2.637(6) . ?
Y3 C22 2.625(6) . ?
Y3 O3 2.431(4) . ?
Y1 Y2 3.9353(8) . ?
Y1 Cl4 2.8565(15) . ?
Y1 Cl3 2.7525(17) . ?
Y1 Cl1 2.7651(16) . ?
Y1 C4 2.658(6) . ?
Y1 C3 2.654(6) . ?
Y1 C2 2.634(6) . ?
Y1 C1 2.651(6) . ?
Y1 C5 2.656(6) . ?
Y1 O1 2.423(4) . ?
Y2 Cl4 2.8271(16) . ?
Y2 Cl1 2.7532(17) . ?
Y2 Cl2 2.7591(17) . ?
Y2 C13 2.649(6) . ?
Y2 C14 2.624(6) . ?
Y2 C15 2.622(6) . ?
Y2 C11 2.647(7) . ?
Y2 C12 2.663(7) . ?
Y2 O2 2.436(4) . ?
C21 C25 1.389(7) . ?
C21 C22 1.394(8) . ?
C21 C26 1.521(8) . ?
C25 C24 1.391(8) . ?
C25 C30 1.524(8) . ?
C24 C23 1.402(8) . ?
C24 C29 1.504(8) . ?
C23 C22 1.397(8) . ?
C23 C28 1.509(8) . ?
C22 C27 1.504(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C4 C3 1.389(8) . ?
C4 C5 1.411(8) . ?
C4 C9 1.507(8) . ?
C3 C2 1.403(8) . ?
C3 C8 1.519(8) . ?
C2 C1 1.414(7) . ?
C2 C7 1.507(8) . ?
C1 C5 1.424(7) . ?
C1 C6 1.497(8) . ?
C5 C10 1.499(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 C14 1.408(8) . ?
C13 C12 1.371(8) . ?
C13 C18 1.504(8) . ?
C14 C15 1.436(8) . ?
C14 C19 1.493(8) . ?
C15 C11 1.382(8) . ?
C15 C20 1.495(8) . ?
C11 C12 1.356(8) . ?
C11 C16 1.524(8) . ?
C12 C17 1.521(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1 C31 1.443(7) . ?
O1 C34 1.451(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.482(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.483(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.481(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O2 C38 1.435(7) . ?
O2 C35 1.436(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.444(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.443(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.462(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O3 C42 1.433(7) . ?
O3 C39 1.444(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.458(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.461(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.482(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 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
Y1 Te1 Y3 80.58(2) . . ?
Y1 Te1 Y2 80.879(18) . . ?
Y2 Te1 Y3 80.735(18) . . ?
Te1 Y3 Y1 49.576(16) . . ?
Te1 Y3 Y2 49.511(14) . . ?
Y1 Y3 Y2 60.025(15) . . ?
Cl4 Y3 Te1 78.40(3) . . ?
Cl4 Y3 Y1 46.54(3) . . ?
Cl4 Y3 Y2 45.85(3) . . ?
Cl3 Y3 Te1 84.03(4) . . ?
Cl3 Y3 Y1 44.44(3) . . ?
Cl3 Y3 Y2 103.58(4) . . ?
Cl3 Y3 Cl4 72.18(5) . . ?
Cl3 Y3 Cl2 144.62(5) . . ?
Cl2 Y3 Te1 82.34(4) . . ?
Cl2 Y3 Y1 104.08(4) . . ?
Cl2 Y3 Y2 44.48(3) . . ?
Cl2 Y3 Cl4 73.15(4) . . ?
C21 Y3 Te1 82.68(14) . . ?
C21 Y3 Y1 123.38(14) . . ?
C21 Y3 Y2 114.26(15) . . ?
C21 Y3 Cl4 159.25(15) . . ?
C21 Y3 Cl3 114.37(16) . . ?
C21 Y3 Cl2 96.06(16) . . ?
C21 Y3 C25 30.50(16) . . ?
C21 Y3 C24 50.65(19) . . ?
C25 Y3 Te1 108.17(15) . . ?
C25 Y3 Y1 153.79(15) . . ?
C25 Y3 Y2 119.67(14) . . ?
C25 Y3 Cl4 154.48(13) . . ?
C25 Y3 Cl3 132.19(14) . . ?
C25 Y3 Cl2 83.16(14) . . ?
C25 Y3 C24 30.42(17) . . ?
C24 Y3 Te1 133.24(14) . . ?
C24 Y3 Y1 152.87(16) . . ?
C24 Y3 Y2 146.28(16) . . ?
C24 Y3 Cl4 148.06(14) . . ?
C24 Y3 Cl3 110.14(16) . . ?
C24 Y3 Cl2 102.94(16) . . ?
C23 Y3 Te1 118.61(17) . . ?
C23 Y3 Y1 122.47(16) . . ?
C23 Y3 Y2 164.59(16) . . ?
C23 Y3 Cl4 148.37(16) . . ?
C23 Y3 Cl3 82.81(15) . . ?
C23 Y3 Cl2 132.18(15) . . ?
C23 Y3 C21 50.7(2) . . ?
C23 Y3 C25 50.35(19) . . ?
C23 Y3 C24 30.67(17) . . ?
C22 Y3 Te1 88.53(16) . . ?
C22 Y3 Y1 108.97(14) . . ?
C22 Y3 Y2 134.65(18) . . ?
C22 Y3 Cl4 154.79(15) . . ?
C22 Y3 Cl3 85.19(16) . . ?
C22 Y3 Cl2 126.77(17) . . ?
C22 Y3 C21 30.72(18) . . ?
C22 Y3 C25 50.44(19) . . ?
C22 Y3 C24 50.78(19) . . ?
C22 Y3 C23 30.80(18) . . ?
O3 Y3 Te1 150.46(11) . . ?
O3 Y3 Y1 109.91(11) . . ?
O3 Y3 Y2 103.66(10) . . ?
O3 Y3 Cl4 72.68(11) . . ?
O3 Y3 Cl3 92.63(11) . . ?
O3 Y3 Cl2 83.69(10) . . ?
O3 Y3 C21 124.70(18) . . ?
O3 Y3 C25 95.81(18) . . ?
O3 Y3 C24 75.39(17) . . ?
O3 Y3 C23 89.9(2) . . ?
O3 Y3 C22 120.5(2) . . ?
Te1 Y1 Y3 49.847(16) . . ?
Te1 Y1 Y2 49.575(14) . . ?
Y3 Y1 Y2 60.079(15) . . ?
Cl4 Y1 Te1 78.44(3) . . ?
Cl4 Y1 Y3 46.33(3) . . ?
Cl4 Y1 Y2 45.87(3) . . ?
Cl3 Y1 Te1 84.08(4) . . ?
Cl3 Y1 Y3 44.22(3) . . ?
Cl3 Y1 Y2 103.41(4) . . ?
Cl3 Y1 Cl4 71.87(4) . . ?
Cl3 Y1 Cl1 144.40(5) . . ?
Cl1 Y1 Te1 82.20(4) . . ?
Cl1 Y1 Y3 104.04(4) . . ?
Cl1 Y1 Y2 44.39(4) . . ?
Cl1 Y1 Cl4 73.26(5) . . ?
C4 Y1 Te1 109.95(15) . . ?
C4 Y1 Y3 117.68(14) . . ?
C4 Y1 Y2 157.13(15) . . ?
C4 Y1 Cl4 151.22(14) . . ?
C4 Y1 Cl3 81.47(14) . . ?
C4 Y1 Cl1 134.12(14) . . ?
C3 Y1 Te1 133.26(15) . . ?
C3 Y1 Y3 145.27(16) . . ?
C3 Y1 Y2 153.90(16) . . ?
C3 Y1 Cl4 147.94(15) . . ?
C3 Y1 Cl3 102.67(16) . . ?
C3 Y1 Cl1 110.66(16) . . ?
C3 Y1 C4 30.32(17) . . ?
C3 Y1 C5 50.6(2) . . ?
C2 Y1 Te1 116.50(16) . . ?
C2 Y1 Y3 161.48(14) . . ?
C2 Y1 Y2 123.78(15) . . ?
C2 Y1 Cl4 151.04(14) . . ?
C2 Y1 Cl3 131.39(15) . . ?
C2 Y1 Cl1 83.96(15) . . ?
C2 Y1 C4 50.62(19) . . ?
C2 Y1 C3 30.76(17) . . ?
C2 Y1 C1 31.03(17) . . ?
C2 Y1 C5 50.94(19) . . ?
C1 Y1 Te1 86.62(15) . . ?
C1 Y1 Y3 131.34(14) . . ?
C1 Y1 Y2 111.14(14) . . ?
C1 Y1 Cl4 156.88(14) . . ?
C1 Y1 Cl3 124.38(14) . . ?
C1 Y1 Cl1 87.42(14) . . ?
C1 Y1 C4 51.17(19) . . ?
C1 Y1 C3 51.1(2) . . ?
C1 Y1 C5 31.12(16) . . ?
C5 Y1 Te1 83.11(14) . . ?
C5 Y1 Y3 111.13(13) . . ?
C5 Y1 Y2 126.43(15) . . ?
C5 Y1 Cl4 157.29(14) . . ?
C5 Y1 Cl3 93.27(14) . . ?
C5 Y1 Cl1 117.34(14) . . ?
C5 Y1 C4 30.80(16) . . ?
O1 Y1 Te1 151.05(10) . . ?
O1 Y1 Y3 108.64(10) . . ?
O1 Y1 Y2 105.06(10) . . ?
O1 Y1 Cl4 72.83(11) . . ?
O1 Y1 Cl3 90.29(11) . . ?
O1 Y1 Cl1 86.17(11) . . ?
O1 Y1 C4 97.17(18) . . ?
O1 Y1 C3 75.69(18) . . ?
O1 Y1 C2 88.31(18) . . ?
O1 Y1 C1 119.34(18) . . ?
O1 Y1 C5 125.65(18) . . ?
Te1 Y2 Y3 49.754(15) . . ?
Te1 Y2 Y1 49.547(15) . . ?
Y1 Y2 Y3 59.896(17) . . ?
Cl4 Y2 Te1 78.87(3) . . ?
Cl4 Y2 Y3 46.25(3) . . ?
Cl4 Y2 Y1 46.49(3) . . ?
Cl1 Y2 Te1 82.37(3) . . ?
Cl1 Y2 Y3 104.10(4) . . ?
Cl1 Y2 Y1 44.63(3) . . ?
Cl1 Y2 Cl4 73.89(5) . . ?
Cl1 Y2 Cl2 146.04(5) . . ?
Cl2 Y2 Te1 82.53(3) . . ?
Cl2 Y2 Y3 44.46(3) . . ?
Cl2 Y2 Y1 103.93(3) . . ?
Cl2 Y2 Cl4 73.44(5) . . ?
C13 Y2 Te1 84.89(13) . . ?
C13 Y2 Y3 127.51(14) . . ?
C13 Y2 Y1 113.42(14) . . ?
C13 Y2 Cl4 159.81(14) . . ?
C13 Y2 Cl1 92.24(15) . . ?
C13 Y2 Cl2 116.44(15) . . ?
C13 Y2 C12 29.92(17) . . ?
C14 Y2 Te1 88.99(15) . . ?
C14 Y2 Y3 112.07(13) . . ?
C14 Y2 Y1 133.81(16) . . ?
C14 Y2 Cl4 157.80(14) . . ?
C14 Y2 Cl1 123.20(16) . . ?
C14 Y2 Cl2 86.70(15) . . ?
C14 Y2 C13 30.97(18) . . ?
C14 Y2 C11 51.1(2) . . ?
C14 Y2 C12 50.6(2) . . ?
C15 Y2 Te1 119.91(17) . . ?
C15 Y2 Y3 125.39(17) . . ?
C15 Y2 Y1 164.06(15) . . ?
C15 Y2 Cl4 149.15(15) . . ?
C15 Y2 Cl1 129.32(16) . . ?
C15 Y2 Cl2 84.45(16) . . ?
C15 Y2 C13 50.78(19) . . ?
C15 Y2 C14 31.77(18) . . ?
C15 Y2 C11 30.41(18) . . ?
C15 Y2 C12 49.9(2) . . ?
C11 Y2 Te1 134.38(16) . . ?
C11 Y2 Y3 155.31(18) . . ?
C11 Y2 Y1 144.37(18) . . ?
C11 Y2 Cl4 146.10(16) . . ?
C11 Y2 Cl1 100.57(18) . . ?
C11 Y2 Cl2 111.69(19) . . ?
C11 Y2 C13 49.6(2) . . ?
C11 Y2 C12 29.59(18) . . ?
C12 Y2 Te1 110.22(17) . . ?
C12 Y2 Y3 157.28(16) . . ?
C12 Y2 Y1 118.48(17) . . ?
C12 Y2 Cl4 151.37(16) . . ?
C12 Y2 Cl1 80.37(17) . . ?
C12 Y2 Cl2 133.50(17) . . ?
O2 Y2 Te1 150.33(11) . . ?
O2 Y2 Y3 106.66(11) . . ?
O2 Y2 Y1 105.59(11) . . ?
O2 Y2 Cl4 71.49(11) . . ?
O2 Y2 Cl1 88.12(11) . . ?
O2 Y2 Cl2 90.18(11) . . ?
O2 Y2 C13 123.67(17) . . ?
O2 Y2 C14 119.39(19) . . ?
O2 Y2 C15 87.7(2) . . ?
O2 Y2 C11 74.96(19) . . ?
O2 Y2 C12 95.7(2) . . ?
Y3 Cl4 Y1 87.13(4) . . ?
Y2 Cl4 Y3 87.90(4) . . ?
Y2 Cl4 Y1 87.64(4) . . ?
Y3 Cl3 Y1 91.34(5) . . ?
Y2 Cl1 Y1 90.98(5) . . ?
Y3 Cl2 Y2 91.06(5) . . ?
C25 C21 Y3 74.9(3) . . ?
C25 C21 C22 107.5(6) . . ?
C25 C21 C26 125.7(8) . . ?
C22 C21 Y3 74.1(4) . . ?
C22 C21 C26 126.5(8) . . ?
C26 C21 Y3 121.9(5) . . ?
C21 C25 Y3 74.6(3) . . ?
C21 C25 C24 109.2(5) . . ?
C21 C25 C30 124.2(8) . . ?
C24 C25 Y3 75.6(3) . . ?
C24 C25 C30 126.2(7) . . ?
C30 C25 Y3 121.9(4) . . ?
C25 C24 Y3 74.0(3) . . ?
C25 C24 C23 107.0(5) . . ?
C25 C24 C29 126.4(8) . . ?
C23 C24 Y3 73.7(4) . . ?
C23 C24 C29 126.1(8) . . ?
C29 C24 Y3 123.6(5) . . ?
C24 C23 Y3 75.6(4) . . ?
C24 C23 C28 125.2(8) . . ?
C22 C23 Y3 74.1(4) . . ?
C22 C23 C24 108.1(5) . . ?
C22 C23 C28 126.3(8) . . ?
C28 C23 Y3 121.7(5) . . ?
C21 C22 Y3 75.2(3) . . ?
C21 C22 C23 108.1(5) . . ?
C21 C22 C27 125.0(8) . . ?
C23 C22 Y3 75.1(4) . . ?
C23 C22 C27 126.7(8) . . ?
C27 C22 Y3 120.0(5) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 C4 Y1 74.7(3) . . ?
C3 C4 C5 108.4(5) . . ?
C3 C4 C9 126.0(7) . . ?
C5 C4 Y1 74.5(3) . . ?
C5 C4 C9 125.3(7) . . ?
C9 C4 Y1 121.8(4) . . ?
C4 C3 Y1 75.0(3) . . ?
C4 C3 C2 108.3(6) . . ?
C4 C3 C8 123.5(7) . . ?
C2 C3 Y1 73.9(3) . . ?
C2 C3 C8 127.8(8) . . ?
C8 C3 Y1 122.5(5) . . ?
C3 C2 Y1 75.4(3) . . ?
C3 C2 C1 108.7(5) . . ?
C3 C2 C7 127.0(8) . . ?
C1 C2 Y1 75.2(3) . . ?
C1 C2 C7 123.7(7) . . ?
C7 C2 Y1 122.2(5) . . ?
C2 C1 Y1 73.8(3) . . ?
C2 C1 C5 106.6(5) . . ?
C2 C1 C6 126.5(7) . . ?
C5 C1 Y1 74.6(3) . . ?
C5 C1 C6 126.8(7) . . ?
C6 C1 Y1 120.1(5) . . ?
C4 C5 Y1 74.7(3) . . ?
C4 C5 C1 108.0(5) . . ?
C4 C5 C10 125.2(7) . . ?
C1 C5 Y1 74.3(3) . . ?
C1 C5 C10 126.5(7) . . ?
C10 C5 Y1 122.0(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C13 Y2 73.5(3) . . ?
C14 C13 C18 126.9(8) . . ?
C12 C13 Y2 75.6(4) . . ?
C12 C13 C14 108.9(5) . . ?
C12 C13 C18 124.0(9) . . ?
C18 C13 Y2 121.6(5) . . ?
C13 C14 Y2 75.5(3) . . ?
C13 C14 C15 105.3(5) . . ?
C13 C14 C19 126.5(9) . . ?
C15 C14 Y2 74.1(3) . . ?
C15 C14 C19 128.2(9) . . ?
C19 C14 Y2 118.1(5) . . ?
C14 C15 Y2 74.2(3) . . ?
C14 C15 C20 124.7(9) . . ?
C11 C15 Y2 75.8(4) . . ?
C11 C15 C14 107.5(5) . . ?
C11 C15 C20 127.6(9) . . ?
C20 C15 Y2 119.6(5) . . ?
C15 C11 Y2 73.8(4) . . ?
C15 C11 C16 128.5(9) . . ?
C12 C11 Y2 75.9(4) . . ?
C12 C11 C15 109.1(6) . . ?
C12 C11 C16 122.1(9) . . ?
C16 C11 Y2 121.5(6) . . ?
C13 C12 Y2 74.5(4) . . ?
C13 C12 C17 125.6(8) . . ?
C11 C12 Y2 74.5(4) . . ?
C11 C12 C13 109.2(6) . . ?
C11 C12 C17 124.9(8) . . ?
C17 C12 Y2 122.7(6) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C31 O1 Y1 124.9(4) . . ?
C31 O1 C34 108.4(5) . . ?
C34 O1 Y1 124.8(4) . . ?
O1 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
O1 C31 C32 107.0(6) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C31 C32 C33 106.7(6) . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 C32 104.2(7) . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
O1 C34 C33 106.4(6) . . ?
O1 C34 H34A 110.4 . . ?
O1 C34 H34B 110.4 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C38 O2 Y2 125.2(4) . . ?
C38 O2 C35 107.5(5) . . ?
C35 O2 Y2 123.7(4) . . ?
O2 C38 H38A 110.2 . . ?
O2 C38 H38B 110.2 . . ?
O2 C38 C37 107.6(6) . . ?
H38A C38 H38B 108.5 . . ?
C37 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
C36 C37 C38 108.3(7) . . ?
C36 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
C37 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
C37 C36 C35 106.5(6) . . ?
H36A C36 H36B 108.6 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
O2 C35 C36 108.3(6) . . ?
O2 C35 H35A 110.0 . . ?
O2 C35 H35B 110.0 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C42 O3 Y3 121.8(4) . . ?
C42 O3 C39 108.8(5) . . ?
C39 O3 Y3 127.0(4) . . ?
O3 C42 H42A 110.1 . . ?
O3 C42 H42B 110.1 . . ?
O3 C42 C41 108.2(6) . . ?
H42A C42 H42B 108.4 . . ?
C41 C42 H42A 110.1 . . ?
C41 C42 H42B 110.1 . . ?
C42 C41 H41A 110.2 . . ?
C42 C41 H41B 110.2 . . ?
C42 C41 C40 107.3(7) . . ?
H41A C41 H41B 108.5 . . ?
C40 C41 H41A 110.2 . . ?
C40 C41 H41B 110.2 . . ?
C41 C40 H40A 110.4 . . ?
C41 C40 H40B 110.4 . . ?
C41 C40 C39 106.5(6) . . ?
H40A C40 H40B 108.6 . . ?
C39 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
O3 C39 C40 106.5(6) . . ?
O3 C39 H39A 110.4 . . ?
O3 C39 H39B 110.4 . . ?
C40 C39 H39A 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 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
Y3 C21 C25 C24 68.3(4) . . . . ?
Y3 C21 C25 C30 -118.4(6) . . . . ?
Y3 C21 C22 C23 -68.5(5) . . . . ?
Y3 C21 C22 C27 116.5(7) . . . . ?
Y3 C25 C24 C23 66.9(4) . . . . ?
Y3 C25 C24 C29 -120.2(7) . . . . ?
Y3 C24 C23 C22 67.5(5) . . . . ?
Y3 C24 C23 C28 -118.9(8) . . . . ?
Y3 C23 C22 C21 68.5(5) . . . . ?
Y3 C23 C22 C27 -116.5(7) . . . . ?
Y3 O3 C42 C41 -168.9(7) . . . . ?
Y3 O3 C39 C40 176.1(6) . . . . ?
Y1 C4 C3 C2 66.9(4) . . . . ?
Y1 C4 C3 C8 -119.3(6) . . . . ?
Y1 C4 C5 C1 -67.4(4) . . . . ?
Y1 C4 C5 C10 118.6(7) . . . . ?
Y1 C3 C2 C1 68.4(4) . . . . ?
Y1 C3 C2 C7 -119.5(7) . . . . ?
Y1 C2 C1 C5 68.0(4) . . . . ?
Y1 C2 C1 C6 -115.7(7) . . . . ?
Y1 C1 C5 C4 67.7(4) . . . . ?
Y1 C1 C5 C10 -118.4(7) . . . . ?
Y1 O1 C31 C32 -159.0(7) . . . . ?
Y1 O1 C34 C33 143.9(7) . . . . ?
Y2 C13 C14 C15 -68.6(4) . . . . ?
Y2 C13 C14 C19 114.4(7) . . . . ?
Y2 C13 C12 C11 67.0(6) . . . . ?
Y2 C13 C12 C17 -119.4(8) . . . . ?
Y2 C14 C15 C11 -69.1(5) . . . . ?
Y2 C14 C15 C20 115.3(7) . . . . ?
Y2 C15 C11 C12 -68.3(6) . . . . ?
Y2 C15 C11 C16 117.7(9) . . . . ?
Y2 C11 C12 C13 -67.0(5) . . . . ?
Y2 C11 C12 C17 119.4(8) . . . . ?
Y2 O2 C38 C37 145.4(7) . . . . ?
Y2 O2 C35 C36 -149.1(7) . . . . ?
C21 C25 C24 Y3 -67.7(4) . . . . ?
C21 C25 C24 C23 -0.8(6) . . . . ?
C21 C25 C24 C29 172.1(7) . . . . ?
C25 C21 C22 Y3 68.0(4) . . . . ?
C25 C21 C22 C23 -0.5(7) . . . . ?
C25 C21 C22 C27 -175.5(6) . . . . ?
C25 C24 C23 Y3 -67.1(4) . . . . ?
C25 C24 C23 C22 0.5(7) . . . . ?
C25 C24 C23 C28 174.0(7) . . . . ?
C24 C23 C22 Y3 -68.6(5) . . . . ?
C24 C23 C22 C21 0.0(8) . . . . ?
C24 C23 C22 C27 174.9(7) . . . . ?
C22 C21 C25 Y3 -67.5(4) . . . . ?
C22 C21 C25 C24 0.8(6) . . . . ?
C22 C21 C25 C30 174.1(6) . . . . ?
C28 C23 C22 Y3 118.0(8) . . . . ?
C28 C23 C22 C21 -173.5(7) . . . . ?
C28 C23 C22 C27 1.4(12) . . . . ?
C29 C24 C23 Y3 120.0(7) . . . . ?
C29 C24 C23 C22 -172.4(7) . . . . ?
C29 C24 C23 C28 1.1(12) . . . . ?
C30 C25 C24 Y3 119.2(6) . . . . ?
C30 C25 C24 C23 -173.9(6) . . . . ?
C30 C25 C24 C29 -1.1(10) . . . . ?
C26 C21 C25 Y3 118.7(7) . . . . ?
C26 C21 C25 C24 -173.0(7) . . . . ?
C26 C21 C25 C30 0.3(10) . . . . ?
C26 C21 C22 Y3 -118.2(7) . . . . ?
C26 C21 C22 C23 173.2(7) . . . . ?
C26 C21 C22 C27 -1.8(11) . . . . ?
C4 C3 C2 Y1 -67.7(4) . . . . ?
C4 C3 C2 C1 0.7(6) . . . . ?
C4 C3 C2 C7 172.8(7) . . . . ?
C3 C4 C5 Y1 67.6(4) . . . . ?
C3 C4 C5 C1 0.2(7) . . . . ?
C3 C4 C5 C10 -173.8(6) . . . . ?
C3 C2 C1 Y1 -68.6(4) . . . . ?
C3 C2 C1 C5 -0.6(7) . . . . ?
C3 C2 C1 C6 175.7(6) . . . . ?
C2 C1 C5 Y1 -67.4(4) . . . . ?
C2 C1 C5 C4 0.2(7) . . . . ?
C2 C1 C5 C10 174.1(6) . . . . ?
C5 C4 C3 Y1 -67.5(4) . . . . ?
C5 C4 C3 C2 -0.5(6) . . . . ?
C5 C4 C3 C8 173.2(7) . . . . ?
C6 C1 C5 Y1 116.3(7) . . . . ?
C6 C1 C5 C4 -176.0(6) . . . . ?
C6 C1 C5 C10 -2.2(11) . . . . ?
C7 C2 C1 Y1 119.0(7) . . . . ?
C7 C2 C1 C5 -173.0(6) . . . . ?
C7 C2 C1 C6 3.3(11) . . . . ?
C8 C3 C2 Y1 118.9(7) . . . . ?
C8 C3 C2 C1 -172.7(7) . . . . ?
C8 C3 C2 C7 -0.6(11) . . . . ?
C9 C4 C3 Y1 118.4(6) . . . . ?
C9 C4 C3 C2 -174.6(6) . . . . ?
C9 C4 C3 C8 -0.9(10) . . . . ?
C9 C4 C5 Y1 -118.3(6) . . . . ?
C9 C4 C5 C1 174.3(6) . . . . ?
C9 C4 C5 C10 0.4(11) . . . . ?
C13 C14 C15 Y2 69.6(4) . . . . ?
C13 C14 C15 C11 0.6(6) . . . . ?
C13 C14 C15 C20 -175.0(7) . . . . ?
C14 C13 C12 Y2 -66.6(4) . . . . ?
C14 C13 C12 C11 0.4(8) . . . . ?
C14 C13 C12 C17 174.0(7) . . . . ?
C14 C15 C11 Y2 68.0(4) . . . . ?
C14 C15 C11 C12 -0.3(8) . . . . ?
C14 C15 C11 C16 -174.3(8) . . . . ?
C15 C11 C12 Y2 66.9(5) . . . . ?
C15 C11 C12 C13 0.0(9) . . . . ?
C15 C11 C12 C17 -173.7(8) . . . . ?
C12 C13 C14 Y2 68.0(5) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C12 C13 C14 C19 -177.6(7) . . . . ?
C16 C11 C12 Y2 -118.6(8) . . . . ?
C16 C11 C12 C13 174.4(7) . . . . ?
C16 C11 C12 C17 0.8(13) . . . . ?
C20 C15 C11 Y2 -116.6(8) . . . . ?
C20 C15 C11 C12 175.1(8) . . . . ?
C20 C15 C11 C16 1.1(14) . . . . ?
C19 C14 C15 Y2 -113.5(7) . . . . ?
C19 C14 C15 C11 177.5(7) . . . . ?
C19 C14 C15 C20 1.8(11) . . . . ?
C18 C13 C14 Y2 -117.5(7) . . . . ?
C18 C13 C14 C15 173.9(7) . . . . ?
C18 C13 C14 C19 -3.1(10) . . . . ?
C18 C13 C12 Y2 118.7(7) . . . . ?
C18 C13 C12 C11 -174.3(7) . . . . ?
C18 C13 C12 C17 -0.7(12) . . . . ?
O1 C31 C32 C33 11.7(13) . . . . ?
C31 O1 C34 C33 -20.7(9) . . . . ?
C31 C32 C33 C34 -23.8(14) . . . . ?
C32 C33 C34 O1 27.3(12) . . . . ?
C34 O1 C31 C32 5.6(10) . . . . ?
O2 C38 C37 C36 11.8(14) . . . . ?
C38 O2 C35 C36 10.3(10) . . . . ?
C38 C37 C36 C35 -5.4(15) . . . . ?
C37 C36 C35 O2 -3.0(13) . . . . ?
C35 O2 C38 C37 -13.6(11) . . . . ?
O3 C42 C41 C40 -5.3(13) . . . . ?
C42 O3 C39 C40 13.6(9) . . . . ?
C42 C41 C40 C39 13.5(14) . . . . ?
C41 C40 C39 O3 -16.6(12) . . . . ?
C39 O3 C42 C41 -5.3(10) . . . . ?

_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_mp_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2344975'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H69 Cl4 Gd3 O3 Te'
_chemical_formula_sum            'C42 H69 Cl4 Gd3 O3 Te'
_chemical_formula_weight         1363.12
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7229(6)
_cell_length_b                   20.1326(9)
_cell_length_c                   18.5683(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.302(2)
_cell_angle_gamma                90
_cell_volume                     4755.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    4.997
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0474
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1871 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.4749.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34015
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6122
_reflns_number_total             8387
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.123
_refine_diff_density_min         -2.125
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.00034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     326
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.123
_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)+184.7540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C21, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C25, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C34: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
C33 \\sim C34: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Riding coordinates:
 C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C)
4.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C42(H42A,H42B), C31(H31A,H31B), C39(H39A,
 H39B), C38(H38A,H38B), C32(H32A,H32B), C40(H40A,H40B), C36(H36A,H36B),
 C41(H41A,H41B), C33(H33A,H33B), C37(H37A,H37B)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C),
  C6(H6A,H6B,H6C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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
Gd2 Gd 0.98667(6) 0.19659(4) 0.26786(4) 0.0226(2) Uani 1 1 d . U . . .
Gd1 Gd 0.98466(6) 0.39281(4) 0.25952(4) 0.0201(2) Uani 1 1 d . U . . .
Gd3 Gd 0.75209(5) 0.29710(4) 0.35207(4) 0.0221(2) Uani 1 1 d . U . . .
Te1 Te 0.98721(7) 0.29901(6) 0.38965(5) 0.0251(3) Uani 1 1 d . U . . .
Cl1 Cl 1.0993(3) 0.2932(2) 0.1948(2) 0.0294(8) Uani 1 1 d . U . . .
Cl2 Cl 0.7907(3) 0.1636(2) 0.3240(2) 0.0294(9) Uani 1 1 d . U . . .
Cl4 Cl 0.8383(3) 0.2932(2) 0.21165(17) 0.0228(7) Uani 1 1 d . U . . .
Cl3 Cl 0.7890(3) 0.4288(2) 0.3124(2) 0.0256(8) Uani 1 1 d . U . . .
O3 O 0.6046(9) 0.2922(7) 0.2619(6) 0.038(3) Uani 1 1 d . U . . .
O2 O 0.9166(9) 0.1526(6) 0.1531(6) 0.032(3) Uani 1 1 d . U . . .
O1 O 0.9064(9) 0.4312(6) 0.1431(6) 0.030(3) Uani 1 1 d . U . . .
C34 C 0.934(2) 0.4011(14) 0.0771(12) 0.069(5) Uani 1 1 d . U . . .
H34A H 0.938356 0.352236 0.082807 0.083 Uiso 1 1 calc R U . . .
H34B H 1.002882 0.417723 0.061414 0.083 Uiso 1 1 calc R U . . .
C35 C 0.9347(13) 0.1847(9) 0.0834(9) 0.034(4) Uani 1 1 d . U . . .
H35A H 0.952425 0.232171 0.090115 0.041 Uiso 1 1 calc R U . . .
H35B H 0.992731 0.162582 0.058109 0.041 Uiso 1 1 calc R U . . .
C3 C 1.0406(15) 0.5109(10) 0.3112(11) 0.044(5) Uani 1 1 d . U . . .
C15 C 1.1722(14) 0.1343(9) 0.2637(10) 0.040(4) Uani 1 1 d . U . . .
C14 C 1.1597(14) 0.1523(9) 0.3350(9) 0.035(4) Uani 1 1 d . U . . .
C42 C 0.5760(18) 0.2335(11) 0.2203(12) 0.056(6) Uani 1 1 d . U . . .
H42A H 0.509236 0.214117 0.236763 0.067 Uiso 1 1 calc R U . . .
H42B H 0.631941 0.199394 0.223358 0.067 Uiso 1 1 calc R U . . .
C12 C 1.0394(17) 0.0743(10) 0.3073(13) 0.052(5) Uani 1 1 d . U . . .
C13 C 1.0743(17) 0.1140(12) 0.3636(11) 0.055(5) Uani 1 1 d . U . . .
C31 C 0.8099(15) 0.4678(10) 0.1331(10) 0.043(5) Uani 1 1 d . U . . .
H31A H 0.815440 0.512163 0.155947 0.051 Uiso 1 1 calc R U . . .
H31B H 0.750274 0.443571 0.154056 0.051 Uiso 1 1 calc R U . . .
C4 C 1.0678(16) 0.5115(10) 0.2416(11) 0.048(5) Uani 1 1 d . U . . .
C39 C 0.5657(16) 0.3483(11) 0.2238(11) 0.049(5) Uani 1 1 d . U . . .
H39A H 0.621219 0.382592 0.221172 0.058 Uiso 1 1 calc R U . . .
H39B H 0.505359 0.367541 0.249381 0.058 Uiso 1 1 calc R U . . .
C5 C 1.1554(16) 0.4652(11) 0.2346(12) 0.053(5) Uani 1 1 d . U . . .
C38 C 0.8258(17) 0.1085(12) 0.1463(11) 0.056(5) Uani 1 1 d . U . . .
H38A H 0.770392 0.121753 0.179974 0.067 Uiso 1 1 calc R U . . .
H38B H 0.846260 0.061943 0.156284 0.067 Uiso 1 1 calc R U . . .
C8 C 0.961(2) 0.5577(13) 0.3473(14) 0.076(7) Uani 1 1 d . U . . .
H8A H 0.908563 0.572379 0.311493 0.113 Uiso 1 1 calc R U . . .
H8B H 0.998732 0.596502 0.367015 0.113 Uiso 1 1 calc R U . . .
H8C H 0.926711 0.534095 0.386277 0.113 Uiso 1 1 calc R U . . .
C9 C 1.031(2) 0.5604(14) 0.1837(13) 0.081(8) Uani 1 1 d . U . . .
H9A H 1.005961 0.535868 0.141093 0.122 Uiso 1 1 calc R U . . .
H9B H 1.089872 0.589099 0.170560 0.122 Uiso 1 1 calc R U . . .
H9C H 0.973903 0.587692 0.202145 0.122 Uiso 1 1 calc R U . . .
C2 C 1.0994(18) 0.4686(12) 0.3477(12) 0.056(6) Uani 1 1 d . U . . .
C1 C 1.1705(16) 0.4396(11) 0.3045(13) 0.056(6) Uani 1 1 d . U . . .
C11 C 1.0968(19) 0.0864(12) 0.2485(13) 0.060(6) Uani 1 1 d . U . . .
C18 C 1.037(2) 0.1125(15) 0.4371(13) 0.086(8) Uani 1 1 d . U . . .
H18A H 1.075928 0.145967 0.465115 0.129 Uiso 1 1 d R U . . .
H18B H 1.048948 0.068547 0.458265 0.129 Uiso 1 1 d R U . . .
H18C H 0.961528 0.122857 0.437645 0.129 Uiso 1 1 d R U . . .
C19 C 1.2328(18) 0.1971(14) 0.3757(15) 0.080(8) Uani 1 1 d . U . . .
H19A H 1.235010 0.240439 0.351677 0.120 Uiso 1 1 calc R U . . .
H19B H 1.303371 0.177621 0.377158 0.120 Uiso 1 1 calc R U . . .
H19C H 1.208052 0.202776 0.424875 0.120 Uiso 1 1 calc R U . . .
C20 C 1.259(2) 0.1586(15) 0.2158(15) 0.089(9) Uani 1 1 d . U . . .
H20A H 1.233770 0.157686 0.165409 0.134 Uiso 1 1 calc R U . . .
H20B H 1.320127 0.129672 0.221581 0.134 Uiso 1 1 calc R U . . .
H20C H 1.277749 0.204124 0.229223 0.134 Uiso 1 1 calc R U . . .
C32 C 0.796(2) 0.4741(15) 0.0525(14) 0.079(8) Uani 1 1 d . U . . .
H32A H 0.720344 0.471870 0.038127 0.095 Uiso 1 1 calc R U . . .
H32B H 0.825358 0.516479 0.035102 0.095 Uiso 1 1 calc R U . . .
C17 C 0.954(2) 0.0192(14) 0.3079(18) 0.097(9) Uani 1 1 d . U . . .
H17A H 0.905140 0.027845 0.346759 0.145 Uiso 1 1 calc R U . . .
H17B H 0.987772 -0.024116 0.315644 0.145 Uiso 1 1 calc R U . . .
H17C H 0.915578 0.018940 0.261577 0.145 Uiso 1 1 calc R U . . .
C40 C 0.532(2) 0.3279(13) 0.1500(13) 0.069(7) Uani 1 1 d . U . . .
H40A H 0.454608 0.331766 0.143463 0.083 Uiso 1 1 calc R U . . .
H40B H 0.566208 0.355577 0.113248 0.083 Uiso 1 1 calc R U . . .
C36 C 0.835(2) 0.1773(16) 0.0427(15) 0.090(9) Uani 1 1 d . U . . .
H36A H 0.788665 0.215812 0.050928 0.108 Uiso 1 1 calc R U . . .
H36B H 0.848029 0.173546 -0.009520 0.108 Uiso 1 1 calc R U . . .
C41 C 0.564(2) 0.2610(16) 0.1451(16) 0.091(9) Uani 1 1 d . U . . .
H41A H 0.632185 0.258213 0.120219 0.109 Uiso 1 1 calc R U . . .
H41B H 0.511450 0.234909 0.117174 0.109 Uiso 1 1 calc R U . . .
C10 C 1.215(3) 0.4559(17) 0.1704(18) 0.113(11) Uani 1 1 d . U . . .
H10A H 1.269014 0.421814 0.179247 0.170 Uiso 1 1 calc R U . . .
H10B H 1.249232 0.497805 0.157589 0.170 Uiso 1 1 calc R U . . .
H10C H 1.168208 0.441720 0.130839 0.170 Uiso 1 1 calc R U . . .
C7 C 1.095(3) 0.4569(18) 0.4314(17) 0.118(12) Uani 1 1 d . U . . .
H7A H 1.039066 0.425144 0.441715 0.176 Uiso 1 1 calc R U . . .
H7B H 1.080875 0.499128 0.455528 0.176 Uiso 1 1 calc R U . . .
H7C H 1.162669 0.439167 0.448920 0.176 Uiso 1 1 calc R U . . .
C33 C 0.852(2) 0.4183(13) 0.0249(13) 0.069(5) Uani 1 1 d . U . . .
H33A H 0.883949 0.429880 -0.021710 0.083 Uiso 1 1 calc R U . . .
H33B H 0.804271 0.380179 0.017074 0.083 Uiso 1 1 calc R U . . .
C37 C 0.789(3) 0.1164(18) 0.0701(17) 0.103(10) Uani 1 1 d . U . . .
H37A H 0.810586 0.077831 0.041005 0.123 Uiso 1 1 calc R U . . .
H37B H 0.710877 0.119425 0.067617 0.123 Uiso 1 1 calc R U . . .
C16 C 1.092(3) 0.0493(17) 0.1763(17) 0.119(12) Uani 1 1 d . U . . .
H16A H 1.025248 0.025549 0.171492 0.179 Uiso 1 1 calc R U . . .
H16B H 1.150390 0.017412 0.174651 0.179 Uiso 1 1 calc R U . . .
H16C H 1.098296 0.081183 0.136775 0.179 Uiso 1 1 calc R U . . .
C6 C 1.257(2) 0.3873(15) 0.3236(19) 0.103(10) Uani 1 1 d . U . . .
H6A H 1.228296 0.353627 0.355703 0.155 Uiso 1 1 calc R U . . .
H6B H 1.316797 0.409457 0.347684 0.155 Uiso 1 1 calc R U . . .
H6C H 1.280684 0.366013 0.279318 0.155 Uiso 1 1 calc R U . . .
C24 C 0.6060(16) 0.3407(11) 0.4380(10) 0.047(5) Uani 1 1 d . U . . .
C21 C 0.7296(16) 0.2727(11) 0.4918(10) 0.045(5) Uani 1 1 d . U . . .
C25 C 0.7102(17) 0.3438(12) 0.4812(11) 0.056(5) Uani 1 1 d . U . . .
C23 C 0.5866(17) 0.2769(12) 0.4339(11) 0.051(5) Uani 1 1 d . U . . .
C22 C 0.652(2) 0.2393(14) 0.4614(14) 0.068(7) Uani 1 1 d . U . . .
C29 C 0.546(2) 0.4038(15) 0.4168(14) 0.091(9) Uani 1 1 d . U . . .
H29A H 0.511333 0.421757 0.459074 0.136 Uiso 1 1 calc R U . . .
H29B H 0.493720 0.393416 0.379186 0.136 Uiso 1 1 calc R U . . .
H29C H 0.595857 0.436801 0.398668 0.136 Uiso 1 1 calc R U . . .
C28 C 0.482(2) 0.2481(18) 0.4017(17) 0.107(10) Uani 1 1 d . U . . .
H28A H 0.428050 0.247635 0.438384 0.160 Uiso 1 1 d R U . . .
H28B H 0.495260 0.202625 0.385324 0.160 Uiso 1 1 d R U . . .
H28C H 0.458100 0.275265 0.360694 0.160 Uiso 1 1 d R U . . .
C30 C 0.771(3) 0.4006(18) 0.5088(19) 0.127(12) Uani 1 1 d . U . . .
H30A H 0.785788 0.431034 0.469012 0.191 Uiso 1 1 calc R U . . .
H30B H 0.837411 0.384870 0.530416 0.191 Uiso 1 1 calc R U . . .
H30C H 0.730562 0.423998 0.545215 0.191 Uiso 1 1 calc R U . . .
C27 C 0.646(3) 0.160(2) 0.472(2) 0.139(14) Uani 1 1 d . U . . .
H27A H 0.618919 0.139563 0.427227 0.208 Uiso 1 1 d R U . . .
H27B H 0.599019 0.149753 0.511307 0.208 Uiso 1 1 d R U . . .
H27C H 0.716449 0.142973 0.483067 0.208 Uiso 1 1 d R U . . .
C26 C 0.814(2) 0.2409(19) 0.5377(16) 0.117(10) Uani 1 1 d . U . . .
H26A H 0.851402 0.208887 0.507981 0.176 Uiso 1 1 d R U . . .
H26B H 0.780602 0.217547 0.577501 0.176 Uiso 1 1 d R U . . .
H26C H 0.863592 0.273867 0.557131 0.176 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd2 Gd1 3.9536(11) . ?
Gd2 Gd3 3.9571(10) . ?
Gd2 Te1 3.0602(13) . ?
Gd2 Cl1 2.786(4) . ?
Gd2 Cl2 2.804(4) . ?
Gd2 Cl4 2.889(4) . ?
Gd2 O2 2.456(10) . ?
Gd2 C15 2.675(17) . ?
Gd2 C14 2.659(16) . ?
Gd2 C12 2.65(2) . ?
Gd2 C13 2.66(2) . ?
Gd2 C11 2.65(2) . ?
Gd1 Gd3 3.9564(10) . ?
Gd1 Te1 3.0663(13) . ?
Gd1 Cl1 2.770(4) . ?
Gd1 Cl4 2.864(4) . ?
Gd1 Cl3 2.792(4) . ?
Gd1 O1 2.483(10) . ?
Gd1 C3 2.655(19) . ?
Gd1 C4 2.638(19) . ?
Gd1 C5 2.666(19) . ?
Gd1 C2 2.65(2) . ?
Gd1 C1 2.66(2) . ?
Gd3 Te1 3.0564(12) . ?
Gd3 Cl2 2.783(4) . ?
Gd3 Cl4 2.853(3) . ?
Gd3 Cl3 2.794(4) . ?
Gd3 O3 2.488(11) . ?
Gd3 C24 2.627(17) . ?
Gd3 C21 2.663(18) . ?
Gd3 C25 2.642(19) . ?
Gd3 C23 2.657(18) . ?
Gd3 C22 2.69(2) . ?
O3 C42 1.45(2) . ?
O3 C39 1.42(2) . ?
O2 C35 1.470(19) . ?
O2 C38 1.46(2) . ?
O1 C34 1.42(2) . ?
O1 C31 1.44(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.45(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.47(3) . ?
C3 C4 1.35(3) . ?
C3 C8 1.54(3) . ?
C3 C2 1.31(3) . ?
C15 C14 1.39(2) . ?
C15 C11 1.38(3) . ?
C15 C20 1.51(3) . ?
C14 C13 1.44(3) . ?
C14 C19 1.49(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.51(3) . ?
C12 C13 1.38(3) . ?
C12 C11 1.35(3) . ?
C12 C17 1.55(3) . ?
C13 C18 1.46(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.51(3) . ?
C4 C5 1.46(3) . ?
C4 C9 1.52(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.49(3) . ?
C5 C1 1.41(3) . ?
C5 C10 1.44(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.49(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2 C1 1.36(3) . ?
C2 C7 1.57(4) . ?
C1 C6 1.56(4) . ?
C11 C16 1.53(4) . ?
C18 H18A 0.9804 . ?
C18 H18B 0.9799 . ?
C18 H18C 0.9797 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.44(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.41(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.46(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C24 C25 1.53(3) . ?
C24 C23 1.31(3) . ?
C24 C29 1.53(3) . ?
C21 C25 1.47(3) . ?
C21 C22 1.31(3) . ?
C21 C26 1.50(3) . ?
C25 C30 1.47(3) . ?
C23 C22 1.23(3) . ?
C23 C28 1.56(3) . ?
C22 C27 1.61(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9802 . ?
C28 H28B 0.9802 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9801 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9803 . ?
C26 H26C 0.9800 . ?

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
Gd1 Gd2 Gd3 60.02(2) . . ?
Te1 Gd2 Gd1 49.88(3) . . ?
Te1 Gd2 Gd3 49.65(2) . . ?
Cl1 Gd2 Gd1 44.47(8) . . ?
Cl1 Gd2 Gd3 103.66(9) . . ?
Cl1 Gd2 Te1 84.08(9) . . ?
Cl1 Gd2 Cl2 144.85(12) . . ?
Cl1 Gd2 Cl4 72.13(11) . . ?
Cl2 Gd2 Gd1 104.25(9) . . ?
Cl2 Gd2 Gd3 44.70(9) . . ?
Cl2 Gd2 Te1 82.64(9) . . ?
Cl2 Gd2 Cl4 73.41(11) . . ?
Cl4 Gd2 Gd1 46.33(8) . . ?
Cl4 Gd2 Gd3 46.06(7) . . ?
Cl4 Gd2 Te1 78.68(7) . . ?
O2 Gd2 Gd1 109.0(3) . . ?
O2 Gd2 Gd3 105.4(3) . . ?
O2 Gd2 Te1 151.5(3) . . ?
O2 Gd2 Cl1 90.6(3) . . ?
O2 Gd2 Cl2 85.9(3) . . ?
O2 Gd2 Cl4 73.0(3) . . ?
O2 Gd2 C15 96.2(5) . . ?
O2 Gd2 C14 124.5(5) . . ?
O2 Gd2 C12 89.4(6) . . ?
O2 Gd2 C13 119.5(6) . . ?
O2 Gd2 C11 76.3(6) . . ?
C15 Gd2 Gd1 118.2(4) . . ?
C15 Gd2 Gd3 157.7(4) . . ?
C15 Gd2 Te1 110.5(4) . . ?
C15 Gd2 Cl1 81.3(4) . . ?
C15 Gd2 Cl2 133.8(4) . . ?
C15 Gd2 Cl4 151.0(4) . . ?
C14 Gd2 Gd1 111.0(4) . . ?
C14 Gd2 Gd3 127.6(4) . . ?
C14 Gd2 Te1 83.8(4) . . ?
C14 Gd2 Cl1 91.9(4) . . ?
C14 Gd2 Cl2 118.7(4) . . ?
C14 Gd2 Cl4 157.3(4) . . ?
C14 Gd2 C15 30.1(5) . . ?
C14 Gd2 C13 31.5(6) . . ?
C12 Gd2 Gd1 160.1(5) . . ?
C12 Gd2 Gd3 123.7(5) . . ?
C12 Gd2 Te1 115.2(5) . . ?
C12 Gd2 Cl1 130.8(5) . . ?
C12 Gd2 Cl2 84.2(5) . . ?
C12 Gd2 Cl4 152.2(5) . . ?
C12 Gd2 C15 49.8(6) . . ?
C12 Gd2 C14 50.0(6) . . ?
C12 Gd2 C13 30.1(7) . . ?
C12 Gd2 C11 29.5(7) . . ?
C13 Gd2 Gd1 130.7(5) . . ?
C13 Gd2 Gd3 111.3(5) . . ?
C13 Gd2 Te1 86.2(5) . . ?
C13 Gd2 Cl1 123.3(5) . . ?
C13 Gd2 Cl2 88.1(5) . . ?
C13 Gd2 Cl4 157.3(5) . . ?
C13 Gd2 C15 50.9(6) . . ?
C11 Gd2 Gd1 146.4(6) . . ?
C11 Gd2 Gd3 152.5(6) . . ?
C11 Gd2 Te1 132.2(5) . . ?
C11 Gd2 Cl1 103.8(6) . . ?
C11 Gd2 Cl2 109.2(6) . . ?
C11 Gd2 Cl4 149.0(5) . . ?
C11 Gd2 C15 30.1(7) . . ?
C11 Gd2 C14 49.4(6) . . ?
C11 Gd2 C13 49.7(7) . . ?
Gd2 Gd1 Gd3 60.04(2) . . ?
Te1 Gd1 Gd2 49.74(3) . . ?
Te1 Gd1 Gd3 49.64(2) . . ?
Cl1 Gd1 Gd2 44.81(8) . . ?
Cl1 Gd1 Gd3 104.01(8) . . ?
Cl1 Gd1 Te1 84.24(9) . . ?
Cl1 Gd1 Cl4 72.74(11) . . ?
Cl1 Gd1 Cl3 145.36(12) . . ?
Cl4 Gd1 Gd2 46.85(8) . . ?
Cl4 Gd1 Gd3 46.09(7) . . ?
Cl4 Gd1 Te1 78.96(8) . . ?
Cl3 Gd1 Gd2 104.50(9) . . ?
Cl3 Gd1 Gd3 44.93(8) . . ?
Cl3 Gd1 Te1 82.89(8) . . ?
Cl3 Gd1 Cl4 73.28(11) . . ?
O1 Gd1 Gd2 110.3(3) . . ?
O1 Gd1 Gd3 103.9(3) . . ?
O1 Gd1 Te1 151.0(3) . . ?
O1 Gd1 Cl1 93.0(3) . . ?
O1 Gd1 Cl4 72.7(3) . . ?
O1 Gd1 Cl3 83.3(3) . . ?
O1 Gd1 C3 97.8(5) . . ?
O1 Gd1 C4 76.2(5) . . ?
O1 Gd1 C5 89.5(6) . . ?
O1 Gd1 C2 124.3(6) . . ?
O1 Gd1 C1 119.9(6) . . ?
C3 Gd1 Gd2 151.6(5) . . ?
C3 Gd1 Gd3 118.4(4) . . ?
C3 Gd1 Te1 105.6(5) . . ?
C3 Gd1 Cl1 131.7(4) . . ?
C3 Gd1 Cl4 155.0(4) . . ?
C3 Gd1 Cl3 82.8(4) . . ?
C3 Gd1 C5 50.2(6) . . ?
C3 Gd1 C1 48.8(7) . . ?
C4 Gd1 Gd2 155.2(5) . . ?
C4 Gd1 Gd3 143.3(5) . . ?
C4 Gd1 Te1 131.3(4) . . ?
C4 Gd1 Cl1 112.6(5) . . ?
C4 Gd1 Cl4 148.8(4) . . ?
C4 Gd1 Cl3 99.9(5) . . ?
C4 Gd1 C3 29.4(6) . . ?
C4 Gd1 C5 32.0(7) . . ?
C4 Gd1 C2 48.7(7) . . ?
C4 Gd1 C1 50.5(7) . . ?
C5 Gd1 Gd2 123.3(5) . . ?
C5 Gd1 Gd3 164.2(5) . . ?
C5 Gd1 Te1 118.7(5) . . ?
C5 Gd1 Cl1 83.2(5) . . ?
C5 Gd1 Cl4 148.8(4) . . ?
C5 Gd1 Cl3 131.0(5) . . ?
C2 Gd1 Gd2 123.2(5) . . ?
C2 Gd1 Gd3 114.7(5) . . ?
C2 Gd1 Te1 82.6(5) . . ?
C2 Gd1 Cl1 113.4(5) . . ?
C2 Gd1 Cl4 159.9(5) . . ?
C2 Gd1 Cl3 96.7(5) . . ?
C2 Gd1 C3 28.6(6) . . ?
C2 Gd1 C5 49.7(7) . . ?
C2 Gd1 C1 29.6(7) . . ?
C1 Gd1 Gd2 109.6(5) . . ?
C1 Gd1 Gd3 134.7(5) . . ?
C1 Gd1 Te1 88.7(5) . . ?
C1 Gd1 Cl1 85.4(5) . . ?
C1 Gd1 Cl4 155.7(5) . . ?
C1 Gd1 Cl3 126.2(5) . . ?
C1 Gd1 C5 30.6(7) . . ?
Gd1 Gd3 Gd2 59.947(18) . . ?
Te1 Gd3 Gd2 49.73(2) . . ?
Te1 Gd3 Gd1 49.86(2) . . ?
Cl2 Gd3 Gd2 45.12(8) . . ?
Cl2 Gd3 Gd1 104.60(8) . . ?
Cl2 Gd3 Te1 83.05(9) . . ?
Cl2 Gd3 Cl4 74.28(12) . . ?
Cl2 Gd3 Cl3 146.64(11) . . ?
Cl4 Gd3 Gd2 46.81(8) . . ?
Cl4 Gd3 Gd1 46.32(7) . . ?
Cl4 Gd3 Te1 79.29(7) . . ?
Cl3 Gd3 Gd2 104.37(8) . . ?
Cl3 Gd3 Gd1 44.89(7) . . ?
Cl3 Gd3 Te1 83.04(8) . . ?
Cl3 Gd3 Cl4 73.42(11) . . ?
O3 Gd3 Gd2 106.1(3) . . ?
O3 Gd3 Gd1 106.7(3) . . ?
O3 Gd3 Te1 150.8(3) . . ?
O3 Gd3 Cl2 88.2(3) . . ?
O3 Gd3 Cl4 71.6(3) . . ?
O3 Gd3 Cl3 89.4(3) . . ?
O3 Gd3 C24 83.6(5) . . ?
O3 Gd3 C21 123.5(5) . . ?
O3 Gd3 C25 117.4(6) . . ?
O3 Gd3 C23 77.5(6) . . ?
O3 Gd3 C22 97.3(7) . . ?
C24 Gd3 Gd2 163.9(4) . . ?
C24 Gd3 Gd1 130.4(5) . . ?
C24 Gd3 Te1 124.0(5) . . ?
C24 Gd3 Cl2 124.5(5) . . ?
C24 Gd3 Cl4 148.9(4) . . ?
C24 Gd3 Cl3 88.2(5) . . ?
C24 Gd3 C21 51.4(6) . . ?
C24 Gd3 C25 33.9(7) . . ?
C24 Gd3 C23 28.7(7) . . ?
C24 Gd3 C22 48.1(7) . . ?
C21 Gd3 Gd2 112.9(4) . . ?
C21 Gd3 Gd1 127.7(5) . . ?
C21 Gd3 Te1 84.6(4) . . ?
C21 Gd3 Cl2 91.6(5) . . ?
C21 Gd3 Cl4 159.7(4) . . ?
C21 Gd3 Cl3 117.0(5) . . ?
C21 Gd3 C22 28.4(7) . . ?
C25 Gd3 Gd2 135.3(5) . . ?
C25 Gd3 Gd1 112.9(5) . . ?
C25 Gd3 Te1 90.3(5) . . ?
C25 Gd3 Cl2 123.6(5) . . ?
C25 Gd3 Cl4 158.3(5) . . ?
C25 Gd3 Cl3 86.6(5) . . ?
C25 Gd3 C21 32.1(7) . . ?
C25 Gd3 C23 49.9(7) . . ?
C25 Gd3 C22 50.2(7) . . ?
C23 Gd3 Gd2 139.7(5) . . ?
C23 Gd3 Gd1 159.0(5) . . ?
C23 Gd3 Te1 131.0(5) . . ?
C23 Gd3 Cl2 96.0(5) . . ?
C23 Gd3 Cl4 147.7(5) . . ?
C23 Gd3 Cl3 115.9(5) . . ?
C23 Gd3 C21 46.4(7) . . ?
C23 Gd3 C22 26.5(7) . . ?
C22 Gd3 Gd2 116.9(6) . . ?
C22 Gd3 Gd1 155.7(6) . . ?
C22 Gd3 Te1 108.2(6) . . ?
C22 Gd3 Cl2 79.2(6) . . ?
C22 Gd3 Cl4 151.3(6) . . ?
C22 Gd3 Cl3 134.1(6) . . ?
Gd2 Te1 Gd1 80.38(3) . . ?
Gd3 Te1 Gd2 80.62(3) . . ?
Gd3 Te1 Gd1 80.51(3) . . ?
Gd1 Cl1 Gd2 90.72(10) . . ?
Gd3 Cl2 Gd2 90.18(12) . . ?
Gd1 Cl4 Gd2 86.82(9) . . ?
Gd3 Cl4 Gd2 87.13(10) . . ?
Gd3 Cl4 Gd1 87.59(10) . . ?
Gd1 Cl3 Gd3 90.18(11) . . ?
C42 O3 Gd3 124.5(11) . . ?
C39 O3 Gd3 123.7(11) . . ?
C39 O3 C42 107.6(14) . . ?
C35 O2 Gd2 123.0(9) . . ?
C38 O2 Gd2 124.5(10) . . ?
C38 O2 C35 109.2(13) . . ?
C34 O1 Gd1 121.2(12) . . ?
C34 O1 C31 109.5(14) . . ?
C31 O1 Gd1 126.5(10) . . ?
O1 C34 H34A 110.3 . . ?
O1 C34 H34B 110.3 . . ?
O1 C34 C33 106.9(19) . . ?
H34A C34 H34B 108.6 . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
O2 C35 H35A 110.7 . . ?
O2 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 O2 105.0(16) . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C4 C3 Gd1 74.6(12) . . ?
C4 C3 C8 127(2) . . ?
C8 C3 Gd1 122.1(13) . . ?
C2 C3 Gd1 75.6(13) . . ?
C2 C3 C4 110(2) . . ?
C2 C3 C8 123(2) . . ?
C14 C15 Gd2 74.3(10) . . ?
C14 C15 C20 125(2) . . ?
C11 C15 Gd2 74.0(12) . . ?
C11 C15 C14 106.4(18) . . ?
C11 C15 C20 128(2) . . ?
C20 C15 Gd2 121.3(13) . . ?
C15 C14 Gd2 75.6(10) . . ?
C15 C14 C13 108.4(18) . . ?
C15 C14 C19 124(2) . . ?
C13 C14 Gd2 74.3(10) . . ?
C13 C14 C19 127.1(19) . . ?
C19 C14 Gd2 122.4(13) . . ?
O3 C42 H42A 111.3 . . ?
O3 C42 H42B 111.3 . . ?
O3 C42 C41 102.3(19) . . ?
H42A C42 H42B 109.2 . . ?
C41 C42 H42A 111.3 . . ?
C41 C42 H42B 111.3 . . ?
C13 C12 Gd2 75.3(12) . . ?
C13 C12 C17 128(2) . . ?
C11 C12 Gd2 75.3(13) . . ?
C11 C12 C13 110(2) . . ?
C11 C12 C17 122(2) . . ?
C17 C12 Gd2 119.6(15) . . ?
C14 C13 Gd2 74.2(11) . . ?
C14 C13 C18 128(2) . . ?
C12 C13 Gd2 74.6(12) . . ?
C12 C13 C14 105.3(18) . . ?
C12 C13 C18 126(2) . . ?
C18 C13 Gd2 119.8(14) . . ?
O1 C31 H31A 110.8 . . ?
O1 C31 H31B 110.8 . . ?
O1 C31 C32 104.7(16) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C3 C4 Gd1 76.0(12) . . ?
C3 C4 C5 107.0(18) . . ?
C3 C4 C9 127(2) . . ?
C5 C4 Gd1 75.1(11) . . ?
C5 C4 C9 125(2) . . ?
C9 C4 Gd1 123.9(15) . . ?
O3 C39 H39A 109.8 . . ?
O3 C39 H39B 109.8 . . ?
O3 C39 C40 109.3(18) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C4 C5 Gd1 72.9(11) . . ?
C1 C5 Gd1 74.5(12) . . ?
C1 C5 C4 103.9(17) . . ?
C1 C5 C10 131(3) . . ?
C10 C5 Gd1 121.4(17) . . ?
C10 C5 C4 125(3) . . ?
O2 C38 H38A 110.8 . . ?
O2 C38 H38B 110.8 . . ?
O2 C38 C37 104.6(19) . . ?
H38A C38 H38B 108.9 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C2 Gd1 75.8(13) . . ?
C3 C2 C1 111(2) . . ?
C3 C2 C7 125(2) . . ?
C1 C2 Gd1 75.6(13) . . ?
C1 C2 C7 124(3) . . ?
C7 C2 Gd1 119.5(17) . . ?
C5 C1 Gd1 74.8(12) . . ?
C5 C1 C6 123(2) . . ?
C2 C1 Gd1 74.8(12) . . ?
C2 C1 C5 108(2) . . ?
C2 C1 C6 129(2) . . ?
C6 C1 Gd1 116.8(16) . . ?
C15 C11 Gd2 75.9(12) . . ?
C15 C11 C16 122(2) . . ?
C12 C11 Gd2 75.2(13) . . ?
C12 C11 C15 110(2) . . ?
C12 C11 C16 127(3) . . ?
C16 C11 Gd2 121.1(17) . . ?
C13 C18 H18A 108.0 . . ?
C13 C18 H18B 110.1 . . ?
C13 C18 H18C 110.3 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 C31 104(2) . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 C39 104(2) . . ?
C41 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 C35 105(2) . . ?
C37 C36 H36A 110.7 . . ?
C37 C36 H36B 110.7 . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
C40 C41 C42 108(2) . . ?
C40 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C32 C33 C34 108(2) . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.5 . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C36 C37 C38 107(2) . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 C24 Gd3 73.6(9) . . ?
C23 C24 Gd3 76.9(12) . . ?
C23 C24 C25 103.3(18) . . ?
C23 C24 C29 135(2) . . ?
C29 C24 Gd3 118.4(13) . . ?
C29 C24 C25 121(2) . . ?
C25 C21 Gd3 73.2(11) . . ?
C25 C21 C26 128(2) . . ?
C22 C21 Gd3 76.8(14) . . ?
C22 C21 C25 109(2) . . ?
C22 C21 C26 123(3) . . ?
C26 C21 Gd3 122.8(15) . . ?
C24 C25 Gd3 72.5(10) . . ?
C21 C25 Gd3 74.8(11) . . ?
C21 C25 C24 99.8(18) . . ?
C21 C25 C30 129(3) . . ?
C30 C25 Gd3 118.6(17) . . ?
C30 C25 C24 131(3) . . ?
C24 C23 Gd3 74.4(12) . . ?
C24 C23 C28 123(2) . . ?
C22 C23 Gd3 78.1(14) . . ?
C22 C23 C24 117(2) . . ?
C22 C23 C28 120(3) . . ?
C28 C23 Gd3 121.2(15) . . ?
C21 C22 Gd3 74.8(13) . . ?
C21 C22 C27 120(3) . . ?
C23 C22 Gd3 75.3(15) . . ?
C23 C22 C21 111(3) . . ?
C23 C22 C27 129(3) . . ?
C27 C22 Gd3 123.0(19) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C28 H28A 110.0 . . ?
C23 C28 H28B 108.5 . . ?
C23 C28 H28C 109.9 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C27 H27A 109.6 . . ?
C22 C27 H27B 109.4 . . ?
C22 C27 H27C 109.3 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C26 H26A 108.2 . . ?
C21 C26 H26B 108.6 . . ?
C21 C26 H26C 111.6 . . ?
H26A C26 H26B 109.4 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Gd2 O2 C35 C36 -141.5(16) . . . . ?
Gd2 O2 C38 C37 158.8(17) . . . . ?
Gd2 C15 C14 C13 67.7(13) . . . . ?
Gd2 C15 C14 C19 -119.6(19) . . . . ?
Gd2 C15 C11 C12 -68.0(16) . . . . ?
Gd2 C15 C11 C16 118(2) . . . . ?
Gd2 C14 C13 C12 68.7(14) . . . . ?
Gd2 C14 C13 C18 -116(2) . . . . ?
Gd2 C12 C13 C14 -68.5(13) . . . . ?
Gd2 C12 C13 C18 116(2) . . . . ?
Gd2 C12 C11 C15 68.5(16) . . . . ?
Gd2 C12 C11 C16 -118(3) . . . . ?
Gd1 O1 C34 C33 161.4(16) . . . . ?
Gd1 O1 C31 C32 -176.3(14) . . . . ?
Gd1 C3 C4 C5 -69.2(14) . . . . ?
Gd1 C3 C4 C9 122(2) . . . . ?
Gd1 C3 C2 C1 68.3(17) . . . . ?
Gd1 C3 C2 C7 -116(2) . . . . ?
Gd1 C4 C5 C1 -68.7(14) . . . . ?
Gd1 C4 C5 C10 117(2) . . . . ?
Gd1 C5 C1 C2 -68.1(16) . . . . ?
Gd1 C5 C1 C6 112(2) . . . . ?
Gd1 C2 C1 C5 68.1(15) . . . . ?
Gd1 C2 C1 C6 -112(3) . . . . ?
Gd3 O3 C42 C41 -132.7(16) . . . . ?
Gd3 O3 C39 C40 145.4(15) . . . . ?
Gd3 C24 C25 C21 -70.5(11) . . . . ?
Gd3 C24 C25 C30 113(3) . . . . ?
Gd3 C24 C23 C22 67.5(19) . . . . ?
Gd3 C24 C23 C28 -117(2) . . . . ?
Gd3 C21 C25 C24 68.7(11) . . . . ?
Gd3 C21 C25 C30 -115(2) . . . . ?
Gd3 C21 C22 C23 -67.3(19) . . . . ?
Gd3 C21 C22 C27 120(2) . . . . ?
Gd3 C23 C22 C21 66.9(18) . . . . ?
Gd3 C23 C22 C27 -121(3) . . . . ?
O3 C42 C41 C40 -30(3) . . . . ?
O3 C39 C40 C41 -7(3) . . . . ?
O2 C35 C36 C37 -29(3) . . . . ?
O2 C38 C37 C36 -17(3) . . . . ?
O1 C34 C33 C32 18(3) . . . . ?
O1 C31 C32 C33 25(3) . . . . ?
C34 O1 C31 C32 -15(2) . . . . ?
C35 O2 C38 C37 -1(2) . . . . ?
C35 C36 C37 C38 29(3) . . . . ?
C3 C4 C5 Gd1 69.9(14) . . . . ?
C3 C4 C5 C1 1(2) . . . . ?
C3 C4 C5 C10 -173(2) . . . . ?
C3 C2 C1 Gd1 -68.4(17) . . . . ?
C3 C2 C1 C5 0(3) . . . . ?
C3 C2 C1 C6 179(2) . . . . ?
C15 C14 C13 Gd2 -68.6(13) . . . . ?
C15 C14 C13 C12 0(2) . . . . ?
C15 C14 C13 C18 176(2) . . . . ?
C14 C15 C11 Gd2 67.8(13) . . . . ?
C14 C15 C11 C12 0(2) . . . . ?
C14 C15 C11 C16 -174(2) . . . . ?
C42 O3 C39 C40 -12(2) . . . . ?
C13 C12 C11 Gd2 -68.1(16) . . . . ?
C13 C12 C11 C15 0(3) . . . . ?
C13 C12 C11 C16 174(2) . . . . ?
C31 O1 C34 C33 -1(3) . . . . ?
C31 C32 C33 C34 -27(3) . . . . ?
C4 C3 C2 Gd1 -67.2(15) . . . . ?
C4 C3 C2 C1 1(3) . . . . ?
C4 C3 C2 C7 177(2) . . . . ?
C4 C5 C1 Gd1 67.5(13) . . . . ?
C4 C5 C1 C2 -1(2) . . . . ?
C4 C5 C1 C6 180(2) . . . . ?
C39 O3 C42 C41 25(2) . . . . ?
C39 C40 C41 C42 22(3) . . . . ?
C38 O2 C35 C36 19(2) . . . . ?
C8 C3 C4 Gd1 -119(2) . . . . ?
C8 C3 C4 C5 171.9(19) . . . . ?
C8 C3 C4 C9 3(3) . . . . ?
C8 C3 C2 Gd1 119.2(19) . . . . ?
C8 C3 C2 C1 -173(2) . . . . ?
C8 C3 C2 C7 3(4) . . . . ?
C9 C4 C5 Gd1 -121(2) . . . . ?
C9 C4 C5 C1 170(2) . . . . ?
C9 C4 C5 C10 -4(4) . . . . ?
C2 C3 C4 Gd1 67.8(16) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C2 C3 C4 C9 -170(2) . . . . ?
C11 C15 C14 Gd2 -67.6(14) . . . . ?
C11 C15 C14 C13 0(2) . . . . ?
C11 C15 C14 C19 172.8(19) . . . . ?
C11 C12 C13 Gd2 68.2(16) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C11 C12 C13 C18 -176(2) . . . . ?
C19 C14 C13 Gd2 119.0(19) . . . . ?
C19 C14 C13 C12 -172.3(19) . . . . ?
C19 C14 C13 C18 3(3) . . . . ?
C20 C15 C14 Gd2 117.5(19) . . . . ?
C20 C15 C14 C13 -174.8(19) . . . . ?
C20 C15 C14 C19 -2(3) . . . . ?
C20 C15 C11 Gd2 -118(2) . . . . ?
C20 C15 C11 C12 174(2) . . . . ?
C20 C15 C11 C16 1(4) . . . . ?
C17 C12 C13 Gd2 -116(2) . . . . ?
C17 C12 C13 C14 175(2) . . . . ?
C17 C12 C13 C18 0(4) . . . . ?
C17 C12 C11 Gd2 116(2) . . . . ?
C17 C12 C11 C15 -176(2) . . . . ?
C17 C12 C11 C16 -2(4) . . . . ?
C10 C5 C1 Gd1 -118(3) . . . . ?
C10 C5 C1 C2 174(2) . . . . ?
C10 C5 C1 C6 -6(4) . . . . ?
C7 C2 C1 Gd1 116(2) . . . . ?
C7 C2 C1 C5 -176(2) . . . . ?
C7 C2 C1 C6 4(4) . . . . ?
C24 C23 C22 Gd3 -65.4(18) . . . . ?
C24 C23 C22 C21 2(3) . . . . ?
C24 C23 C22 C27 174(3) . . . . ?
C25 C24 C23 Gd3 -69.3(11) . . . . ?
C25 C24 C23 C22 -2(3) . . . . ?
C25 C24 C23 C28 173.4(19) . . . . ?
C25 C21 C22 Gd3 66.9(13) . . . . ?
C25 C21 C22 C23 0(3) . . . . ?
C25 C21 C22 C27 -174(2) . . . . ?
C23 C24 C25 Gd3 71.8(13) . . . . ?
C23 C24 C25 C21 1.3(19) . . . . ?
C23 C24 C25 C30 -175(2) . . . . ?
C22 C21 C25 Gd3 -69.3(16) . . . . ?
C22 C21 C25 C24 -1(2) . . . . ?
C22 C21 C25 C30 176(2) . . . . ?
C29 C24 C25 Gd3 -113.7(17) . . . . ?
C29 C24 C25 C21 175.9(17) . . . . ?
C29 C24 C25 C30 -1(3) . . . . ?
C29 C24 C23 Gd3 117(2) . . . . ?
C29 C24 C23 C22 -175(2) . . . . ?
C29 C24 C23 C28 0(4) . . . . ?
C28 C23 C22 Gd3 119(2) . . . . ?
C28 C23 C22 C21 -173.8(19) . . . . ?
C28 C23 C22 C27 -2(4) . . . . ?
C26 C21 C25 Gd3 119(2) . . . . ?
C26 C21 C25 C24 -173(2) . . . . ?
C26 C21 C25 C30 4(4) . . . . ?
C26 C21 C22 Gd3 -121(2) . . . . ?
C26 C21 C22 C23 172(2) . . . . ?
C26 C21 C22 C27 -1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
