# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_kds36_1
_database_code_depnum_ccdc_archive 'CCDC 1911024'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H33 Dy1 O7'
_chemical_formula_sum            'C45 H35 Dy O7'
_chemical_formula_weight         850.23
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   22.7056(10)
_cell_length_b                   22.7056(10)
_cell_length_c                   6.3514(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2835.7(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5629
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1129 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.8371. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1281
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5976
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.809
_diffrn_reflns_theta_max         25.809
_diffrn_reflns_theta_min         3.108
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.737
_reflns_Friedel_fraction_max     0.736
_reflns_number_gt                2087
_reflns_number_total             2087
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 893 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.155
_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)+(0.0284P)²+0.1024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26)
;
_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
Dy1 Dy 0.666667 0.333333 0.56858(2) 0.04651(13) Uani 1 3 d S T P . .
O1 O 0.6285(2) 0.4056(2) 0.6699(7) 0.0559(9) Uani 1 1 d . . . . .
O2 O 0.5822(2) 0.31634(19) 0.3315(7) 0.0512(9) Uani 1 1 d . . . . .
O3 O 0.666667 0.333333 0.9487(12) 0.0615(17) Uani 1 3 d S T P . .
C1 C 0.5870(3) 0.4223(2) 0.6009(10) 0.0487(11) Uani 1 1 d . . . . .
C2 C 0.5440(3) 0.3915(3) 0.4304(11) 0.0559(13) Uani 1 1 d . . . . .
H2 H 0.513634 0.406216 0.396542 0.067 Uiso 1 1 calc R . . . .
C3 C 0.5428(2) 0.3406(2) 0.3064(9) 0.0442(10) Uani 1 1 d . . . . .
C11 C 0.5835(3) 0.4787(2) 0.7166(11) 0.0545(13) Uani 1 1 d . . . . .
C12 C 0.5561(4) 0.5152(3) 0.6250(14) 0.0731(18) Uani 1 1 d . . . . .
H12 H 0.538147 0.504658 0.489629 0.088 Uiso 1 1 calc R . . . .
C13 C 0.5556(5) 0.5679(4) 0.7375(19) 0.091(3) Uani 1 1 d . . . . .
H13 H 0.536155 0.591444 0.676740 0.110 Uiso 1 1 calc R . . . .
C14 C 0.5822(4) 0.5851(4) 0.9282(19) 0.096(3) Uani 1 1 d . . . . .
H14 H 0.582681 0.621342 0.997928 0.115 Uiso 1 1 calc R . . . .
C15 C 0.6089(4) 0.5499(5) 1.0227(16) 0.092(3) Uani 1 1 d . . . . .
H15 H 0.626827 0.561454 1.157845 0.111 Uiso 1 1 calc R . . . .
C16 C 0.6091(3) 0.4953(4) 0.9140(12) 0.0693(19) Uani 1 1 d . . . . .
H16 H 0.626898 0.470822 0.978687 0.083 Uiso 1 1 calc R . . . .
C21 C 0.4926(3) 0.3113(3) 0.1306(11) 0.0530(12) Uani 1 1 d . U . . .
C22 C 0.4959(4) 0.2689(4) -0.0112(16) 0.087(2) Uani 1 1 d . U . . .
H22 H 0.529116 0.256665 0.005788 0.104 Uiso 1 1 calc R . . . .
C23 C 0.4523(5) 0.2429(6) -0.1800(19) 0.104(3) Uani 1 1 d . U . . .
H23 H 0.456912 0.214291 -0.274928 0.125 Uiso 1 1 calc R . . . .
C24 C 0.4033(5) 0.2584(5) -0.2087(19) 0.100(3) Uani 1 1 d . U . . .
H24 H 0.368901 0.235316 -0.306981 0.120 Uiso 1 1 calc R . . . .
C25 C 0.4055(6) 0.3066(6) -0.095(2) 0.122(3) Uani 1 1 d . U . . .
H25 H 0.376760 0.323543 -0.127325 0.146 Uiso 1 1 calc R . . . .
C26 C 0.4495(5) 0.3336(6) 0.073(2) 0.112(3) Uani 1 1 d . U . . .
H26 H 0.449736 0.368508 0.150365 0.135 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.297(4) 3_665 ?
Dy1 O1 2.297(4) 2_655 ?
Dy1 O1 2.297(4) . ?
Dy1 O2 2.313(4) 3_665 ?
Dy1 O2 2.313(4) . ?
Dy1 O2 2.313(4) 2_655 ?
Dy1 O3 2.415(8) . ?
O1 C1 1.259(7) . ?
O2 C3 1.274(6) . ?
C1 C2 1.390(9) . ?
C1 C11 1.512(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(7) . ?
C3 C21 1.495(8) . ?
C11 C12 1.389(10) . ?
C11 C16 1.353(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.399(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.322(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.422(11) . ?
C16 H16 0.9300 . ?
C21 C22 1.348(9) . ?
C21 C26 1.356(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.336(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.292(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(13) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 112.47(11) 3_665 2_655 ?
O1 Dy1 O1 112.47(11) 3_665 . ?
O1 Dy1 O1 112.47(11) 2_655 . ?
O1 Dy1 O2 154.46(14) 2_655 3_665 ?
O1 Dy1 O2 74.01(15) . . ?
O1 Dy1 O2 154.46(14) 3_665 . ?
O1 Dy1 O2 85.43(17) . 3_665 ?
O1 Dy1 O2 85.43(17) 3_665 2_655 ?
O1 Dy1 O2 85.43(17) 2_655 . ?
O1 Dy1 O2 74.01(15) 2_655 2_655 ?
O1 Dy1 O2 154.46(14) . 2_655 ?
O1 Dy1 O2 74.01(15) 3_665 3_665 ?
O1 Dy1 O3 73.73(12) 3_665 . ?
O1 Dy1 O3 73.73(12) . . ?
O1 Dy1 O3 73.73(12) 2_655 . ?
O2 Dy1 O2 82.21(17) 2_655 3_665 ?
O2 Dy1 O2 82.21(17) 3_665 . ?
O2 Dy1 O2 82.22(17) 2_655 . ?
O2 Dy1 O3 130.61(11) . . ?
O2 Dy1 O3 130.61(11) 2_655 . ?
O2 Dy1 O3 130.61(11) 3_665 . ?
C1 O1 Dy1 136.5(4) . . ?
C3 O2 Dy1 135.4(3) . . ?
O1 C1 C2 124.2(5) . . ?
O1 C1 C11 116.8(5) . . ?
C2 C1 C11 119.0(5) . . ?
C1 C2 H2 117.3 . . ?
C3 C2 C1 125.4(5) . . ?
C3 C2 H2 117.3 . . ?
O2 C3 C2 124.3(5) . . ?
O2 C3 C21 116.4(4) . . ?
C2 C3 C21 119.2(5) . . ?
C12 C11 C1 122.0(6) . . ?
C16 C11 C1 119.2(6) . . ?
C16 C11 C12 118.7(6) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(9) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(9) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(9) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.3(8) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C21 C3 120.9(5) . . ?
C22 C21 C26 113.4(7) . . ?
C26 C21 C3 124.5(5) . . ?
C21 C22 H22 118.7 . . ?
C21 C22 C23 122.7(7) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(8) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.6(7) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(8) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 122.7(7) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?

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
Dy1 O1 C1 C2 6.8(9) . . . . ?
Dy1 O1 C1 C11 -174.6(4) . . . . ?
Dy1 O2 C3 C2 2.6(9) . . . . ?
Dy1 O2 C3 C21 -177.4(4) . . . . ?
O1 C1 C2 C3 -3.2(10) . . . . ?
O1 C1 C11 C12 160.7(6) . . . . ?
O1 C1 C11 C16 -18.0(8) . . . . ?
O2 C3 C21 C22 -9.4(10) . . . . ?
O2 C3 C21 C26 -175.9(9) . . . . ?
C1 C2 C3 O2 -1.3(10) . . . . ?
C1 C2 C3 C21 178.7(6) . . . . ?
C1 C11 C12 C13 -178.5(6) . . . . ?
C1 C11 C16 C15 177.5(6) . . . . ?
C2 C1 C11 C12 -20.6(8) . . . . ?
C2 C1 C11 C16 160.8(6) . . . . ?
C2 C3 C21 C22 170.6(8) . . . . ?
C2 C3 C21 C26 4.1(12) . . . . ?
C3 C21 C22 C23 -177.4(10) . . . . ?
C3 C21 C26 C25 177.7(12) . . . . ?
C11 C1 C2 C3 178.2(6) . . . . ?
C11 C12 C13 C14 1.6(12) . . . . ?
C12 C11 C16 C15 -1.2(9) . . . . ?
C12 C13 C14 C15 -2.2(13) . . . . ?
C13 C14 C15 C16 1.1(13) . . . . ?
C14 C15 C16 C11 0.6(11) . . . . ?
C16 C11 C12 C13 0.1(10) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C21 C26 C25 10.2(19) . . . . ?
C22 C23 C24 C25 11(2) . . . . ?
C23 C24 C25 C26 -11(3) . . . . ?
C24 C25 C26 C21 0(3) . . . . ?
C26 C21 C22 C23 -9.4(16) . . . . ?

_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_ts186_3a
_database_code_depnum_ccdc_archive 'CCDC 1911025'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H48 Cl4 Eu K O8'
_chemical_formula_sum            'C62 H48 Cl4 Eu K O8'
_chemical_formula_weight         1253.86
_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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

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

_cell_length_a                   27.8136(7)
_cell_length_b                   7.8790(2)
_cell_length_c                   25.9138(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.8290(10)
_cell_angle_gamma                90
_cell_volume                     5374.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9001
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0432 before and 0.0326 after correction. The Ratio of minimum to maximum transmission is 0.8380. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17168
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_min         1.547
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5437
_reflns_number_total             6210
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.047
_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)+(0.0263P)²+8.6270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C112(H112), C113(H113), C114(H114), C115(H115),
 C116(H116), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C212(H212), C213(H213), C214(H214), C215(H215), C216(H216), C222(H222),
 C223(H223), C224(H224), C225(H225), C226(H226)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.500000 0.74348(2) 0.750000 0.01443(5) Uani 1 2 d S T P . .
K1 K 0.500000 0.24201(9) 0.750000 0.03419(17) Uani 1 2 d S T P . .
O1 O 0.57457(6) 0.60806(19) 0.73863(6) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.47418(6) 0.53819(19) 0.67877(6) 0.0223(3) Uani 1 1 d . . . . .
O3 O 0.43023(6) 0.87970(19) 0.68150(6) 0.0227(3) Uani 1 1 d . . . . .
O4 O 0.53127(5) 0.94689(19) 0.70167(6) 0.0209(3) Uani 1 1 d . . . . .
C11 C 0.58282(8) 0.5583(3) 0.69592(8) 0.0194(4) Uani 1 1 d . . . . .
C12 C 0.54428(8) 0.5218(3) 0.64623(9) 0.0221(4) Uani 1 1 d . . . . .
H12 H 0.554332 0.498359 0.615228 0.027 Uiso 1 1 calc R . . . .
C13 C 0.49270(8) 0.5180(3) 0.63967(8) 0.0185(4) Uani 1 1 d . . . . .
C21 C 0.42557(8) 0.9521(3) 0.63689(8) 0.0185(4) Uani 1 1 d . . . . .
C22 C 0.46654(8) 0.9992(3) 0.61894(9) 0.0225(5) Uani 1 1 d . . . . .
H22 H 0.459052 1.043908 0.583163 0.027 Uiso 1 1 calc R . . . .
C23 C 0.51744(8) 0.9836(2) 0.65090(8) 0.0176(4) Uani 1 1 d . . . . .
C111 C 0.63693(8) 0.5443(3) 0.69737(8) 0.0204(4) Uani 1 1 d . . . . .
C112 C 0.65076(9) 0.4368(3) 0.66167(9) 0.0261(5) Uani 1 1 d . . . . .
H112 H 0.625800 0.366927 0.637232 0.031 Uiso 1 1 calc R . . . .
C113 C 0.70060(9) 0.4311(4) 0.66153(10) 0.0335(6) Uani 1 1 d . . . . .
H113 H 0.709561 0.357152 0.637146 0.040 Uiso 1 1 calc R . . . .
C114 C 0.73703(10) 0.5321(4) 0.69656(12) 0.0385(6) Uani 1 1 d . . . . .
H114 H 0.770929 0.529834 0.695740 0.046 Uiso 1 1 calc R . . . .
C115 C 0.72438(10) 0.6366(3) 0.73290(12) 0.0399(6) Uani 1 1 d . . . . .
H115 H 0.749699 0.705211 0.757403 0.048 Uiso 1 1 calc R . . . .
C116 C 0.67453(9) 0.6420(3) 0.73378(10) 0.0305(5) Uani 1 1 d . . . . .
H116 H 0.666177 0.712643 0.759358 0.037 Uiso 1 1 calc R . . . .
C121 C 0.45521(8) 0.4935(3) 0.58377(9) 0.0198(4) Uani 1 1 d . . . . .
C122 C 0.40703(9) 0.5644(3) 0.57268(9) 0.0255(5) Uani 1 1 d . . . . .
H122 H 0.398514 0.622169 0.600727 0.031 Uiso 1 1 calc R . . . .
C123 C 0.37148(10) 0.5516(3) 0.52124(11) 0.0358(6) Uani 1 1 d . . . . .
H123 H 0.339244 0.604531 0.513700 0.043 Uiso 1 1 calc R . . . .
C124 C 0.38289(10) 0.4614(3) 0.48057(10) 0.0378(6) Uani 1 1 d . . . . .
H124 H 0.358047 0.448828 0.445649 0.045 Uiso 1 1 calc R . . . .
C125 C 0.43035(10) 0.3903(3) 0.49106(9) 0.0334(6) Uani 1 1 d . . . . .
H125 H 0.438146 0.328352 0.463321 0.040 Uiso 1 1 calc R . . . .
C126 C 0.46683(9) 0.4087(3) 0.54197(9) 0.0245(5) Uani 1 1 d . . . . .
H126 H 0.499896 0.363277 0.548412 0.029 Uiso 1 1 calc R . . . .
C211 C 0.37226(8) 0.9791(3) 0.59893(8) 0.0176(4) Uani 1 1 d . . . . .
C212 C 0.33302(8) 0.8800(3) 0.60551(9) 0.0246(5) Uani 1 1 d . . . . .
H212 H 0.339749 0.803829 0.635416 0.030 Uiso 1 1 calc R . . . .
C213 C 0.28424(9) 0.8922(3) 0.56863(10) 0.0308(5) Uani 1 1 d . . . . .
H213 H 0.257985 0.821745 0.572701 0.037 Uiso 1 1 calc R . . . .
C214 C 0.27376(9) 1.0068(3) 0.52593(10) 0.0311(5) Uani 1 1 d . . . . .
H214 H 0.240402 1.014299 0.500589 0.037 Uiso 1 1 calc R . . . .
C215 C 0.31179(8) 1.1100(3) 0.52019(9) 0.0267(5) Uani 1 1 d . . . . .
H215 H 0.304293 1.191398 0.491643 0.032 Uiso 1 1 calc R . . . .
C216 C 0.36105(8) 1.0952(3) 0.55608(8) 0.0216(4) Uani 1 1 d . . . . .
H216 H 0.387240 1.164741 0.551377 0.026 Uiso 1 1 calc R . . . .
C221 C 0.55923(8) 1.0084(2) 0.62677(9) 0.0190(4) Uani 1 1 d . . . . .
C222 C 0.55064(9) 1.0509(3) 0.57205(9) 0.0246(5) Uani 1 1 d . . . . .
H222 H 0.516889 1.067327 0.548399 0.029 Uiso 1 1 calc R . . . .
C223 C 0.59114(10) 1.0692(3) 0.55207(10) 0.0313(5) Uani 1 1 d . . . . .
H223 H 0.584970 1.101482 0.515174 0.038 Uiso 1 1 calc R . . . .
C224 C 0.64033(10) 1.0407(3) 0.58565(11) 0.0332(6) Uani 1 1 d . . . . .
H224 H 0.667885 1.052423 0.571790 0.040 Uiso 1 1 calc R . . . .
C225 C 0.64932(9) 0.9949(3) 0.63947(11) 0.0339(6) Uani 1 1 d . . . . .
H225 H 0.683032 0.972971 0.662393 0.041 Uiso 1 1 calc R . . . .
C226 C 0.60911(9) 0.9809(3) 0.66016(10) 0.0256(5) Uani 1 1 d . . . . .
H226 H 0.615718 0.952329 0.697422 0.031 Uiso 1 1 calc R . . . .
Cl1S Cl 0.37098(3) 0.22146(8) 0.71255(3) 0.04026(15) Uani 1 1 d . . . . .
Cl2S Cl 0.28756(3) 0.40454(12) 0.63395(3) 0.0577(2) Uani 1 1 d . . . . .
C1S C 0.35396(10) 0.3847(3) 0.66342(11) 0.0369(6) Uani 1 1 d . . . . .
H1SA H 0.368163 0.493551 0.680812 0.044 Uiso 1 1 calc R . . . .
H1SB H 0.369013 0.360661 0.634392 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 K1 3.9511(7) . ?
Eu1 K1 3.9279(7) 1_565 ?
Eu1 O1 2.4334(15) . ?
Eu1 O1 2.4333(15) 2_656 ?
Eu1 O2 2.3840(14) . ?
Eu1 O2 2.3840(14) 2_656 ?
Eu1 O3 2.4177(14) . ?
Eu1 O3 2.4177(14) 2_656 ?
Eu1 O4 2.3657(15) . ?
Eu1 O4 2.3657(14) 2_656 ?
K1 O2 2.9177(17) . ?
K1 O2 2.9177(17) 2_656 ?
K1 O4 2.9044(16) 1_545 ?
K1 O4 2.9044(16) 2_646 ?
K1 C23 3.432(2) 2_646 ?
K1 C23 3.432(2) 1_545 ?
K1 Cl1S 3.4056(8) . ?
K1 Cl1S 3.4056(7) 2_656 ?
O1 C11 1.263(2) . ?
O2 C13 1.286(2) . ?
O3 C21 1.258(2) . ?
O4 C23 1.279(2) . ?
C11 C12 1.414(3) . ?
C11 C111 1.497(3) . ?
C12 C13 1.390(3) . ?
C13 C121 1.499(3) . ?
C21 C22 1.412(3) . ?
C21 C211 1.506(3) . ?
C22 C23 1.396(3) . ?
C23 C221 1.500(3) . ?
C111 C112 1.397(3) . ?
C111 C116 1.393(3) . ?
C112 C113 1.388(3) . ?
C113 C114 1.375(4) . ?
C114 C115 1.380(4) . ?
C115 C116 1.395(4) . ?
C121 C122 1.393(3) . ?
C121 C126 1.397(3) . ?
C122 C123 1.384(3) . ?
C123 C124 1.390(4) . ?
C124 C125 1.378(4) . ?
C125 C126 1.388(3) . ?
C211 C212 1.396(3) . ?
C211 C216 1.394(3) . ?
C212 C213 1.388(3) . ?
C213 C214 1.384(4) . ?
C214 C215 1.380(3) . ?
C215 C216 1.390(3) . ?
C221 C222 1.400(3) . ?
C221 C226 1.395(3) . ?
C222 C223 1.391(3) . ?
C223 C224 1.382(4) . ?
C224 C225 1.383(4) . ?
C225 C226 1.392(3) . ?
Cl1S C1S 1.763(3) . ?
Cl2S C1S 1.763(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
K1 Eu1 K1 180.0 1_565 . ?
O1 Eu1 K1 63.99(4) 2_656 . ?
O1 Eu1 K1 63.99(4) . . ?
O1 Eu1 K1 116.01(4) 2_656 1_565 ?
O1 Eu1 K1 116.01(4) . 1_565 ?
O1 Eu1 O1 127.99(8) 2_656 . ?
O2 Eu1 K1 47.28(4) 2_656 . ?
O2 Eu1 K1 132.72(4) 2_656 1_565 ?
O2 Eu1 K1 132.72(4) . 1_565 ?
O2 Eu1 K1 47.28(4) . . ?
O2 Eu1 O1 74.97(5) 2_656 . ?
O2 Eu1 O1 70.38(5) . . ?
O2 Eu1 O1 74.97(5) . 2_656 ?
O2 Eu1 O1 70.38(5) 2_656 2_656 ?
O2 Eu1 O2 94.55(8) 2_656 . ?
O2 Eu1 O3 147.09(5) 2_656 . ?
O2 Eu1 O3 76.28(5) 2_656 2_656 ?
O2 Eu1 O3 147.09(5) . 2_656 ?
O2 Eu1 O3 76.28(5) . . ?
O3 Eu1 K1 116.35(4) . . ?
O3 Eu1 K1 63.65(4) . 1_565 ?
O3 Eu1 K1 116.35(4) 2_656 . ?
O3 Eu1 K1 63.65(4) 2_656 1_565 ?
O3 Eu1 O1 76.71(5) . 2_656 ?
O3 Eu1 O1 128.26(5) 2_656 2_656 ?
O3 Eu1 O1 76.71(5) 2_656 . ?
O3 Eu1 O1 128.26(5) . . ?
O3 Eu1 O3 127.29(8) 2_656 . ?
O4 Eu1 K1 47.36(4) . 1_565 ?
O4 Eu1 K1 132.64(4) . . ?
O4 Eu1 K1 47.36(4) 2_656 1_565 ?
O4 Eu1 K1 132.64(4) 2_656 . ?
O4 Eu1 O1 146.56(5) 2_656 . ?
O4 Eu1 O1 76.09(5) 2_656 2_656 ?
O4 Eu1 O1 76.09(5) . . ?
O4 Eu1 O1 146.56(5) . 2_656 ?
O4 Eu1 O2 143.05(5) 2_656 . ?
O4 Eu1 O2 96.90(5) . . ?
O4 Eu1 O2 96.89(5) 2_656 2_656 ?
O4 Eu1 O2 143.05(5) . 2_656 ?
O4 Eu1 O3 75.10(5) 2_656 . ?
O4 Eu1 O3 69.86(5) 2_656 2_656 ?
O4 Eu1 O3 69.86(5) . . ?
O4 Eu1 O3 75.10(5) . 2_656 ?
O4 Eu1 O4 94.71(7) . 2_656 ?
Eu1 K1 Eu1 180.0 1_545 . ?
O2 K1 Eu1 143.11(3) 2_656 1_545 ?
O2 K1 Eu1 36.89(3) 2_656 . ?
O2 K1 Eu1 36.89(3) . . ?
O2 K1 Eu1 143.11(3) . 1_545 ?
O2 K1 O2 73.77(6) 2_656 . ?
O2 K1 C23 93.81(4) 2_656 2_646 ?
O2 K1 C23 151.93(5) 2_656 1_545 ?
O2 K1 C23 93.81(4) . 1_545 ?
O2 K1 C23 151.93(5) . 2_646 ?
O2 K1 Cl1S 103.88(3) 2_656 . ?
O2 K1 Cl1S 103.88(3) . 2_656 ?
O2 K1 Cl1S 80.57(3) 2_656 2_656 ?
O2 K1 Cl1S 80.57(3) . . ?
O4 K1 Eu1 36.81(3) 1_545 1_545 ?
O4 K1 Eu1 143.19(3) 2_646 . ?
O4 K1 Eu1 143.19(3) 1_545 . ?
O4 K1 Eu1 36.81(3) 2_646 1_545 ?
O4 K1 O2 150.04(4) 1_545 2_656 ?
O4 K1 O2 114.48(4) 1_545 . ?
O4 K1 O2 150.04(4) 2_646 . ?
O4 K1 O2 114.48(4) 2_646 2_656 ?
O4 K1 O4 73.62(6) 1_545 2_646 ?
O4 K1 C23 88.98(5) 2_646 1_545 ?
O4 K1 C23 21.26(4) 1_545 1_545 ?
O4 K1 C23 21.26(4) 2_646 2_646 ?
O4 K1 C23 88.98(5) 1_545 2_646 ?
O4 K1 Cl1S 105.89(3) 1_545 . ?
O4 K1 Cl1S 105.89(3) 2_646 2_656 ?
O4 K1 Cl1S 69.52(3) 2_646 . ?
O4 K1 Cl1S 69.52(3) 1_545 2_656 ?
C23 K1 Eu1 126.38(3) 1_545 . ?
C23 K1 Eu1 53.62(3) 1_545 1_545 ?
C23 K1 Eu1 126.38(3) 2_646 . ?
C23 K1 Eu1 53.62(3) 2_646 1_545 ?
C23 K1 C23 107.24(7) 1_545 2_646 ?
Cl1S K1 Eu1 87.276(16) . 1_545 ?
Cl1S K1 Eu1 92.724(16) 2_656 . ?
Cl1S K1 Eu1 87.276(16) 2_656 1_545 ?
Cl1S K1 Eu1 92.724(16) . . ?
Cl1S K1 C23 78.15(4) 2_656 1_545 ?
Cl1S K1 C23 98.57(4) 2_656 2_646 ?
Cl1S K1 C23 98.57(4) . 1_545 ?
Cl1S K1 C23 78.15(4) . 2_646 ?
Cl1S K1 Cl1S 174.55(3) . 2_656 ?
C11 O1 Eu1 130.18(13) . . ?
Eu1 O2 K1 95.84(5) . . ?
C13 O2 Eu1 126.63(13) . . ?
C13 O2 K1 108.67(12) . . ?
C21 O3 Eu1 134.14(13) . . ?
Eu1 O4 K1 95.84(5) . 1_565 ?
C23 O4 Eu1 131.15(13) . . ?
C23 O4 K1 103.29(12) . 1_565 ?
O1 C11 C12 124.2(2) . . ?
O1 C11 C111 117.80(19) . . ?
C12 C11 C111 117.92(19) . . ?
C13 C12 C11 124.40(19) . . ?
O2 C13 C12 124.15(19) . . ?
O2 C13 C121 116.52(19) . . ?
C12 C13 C121 119.31(18) . . ?
O3 C21 C22 124.54(19) . . ?
O3 C21 C211 116.86(18) . . ?
C22 C21 C211 118.47(18) . . ?
C23 C22 C21 123.59(19) . . ?
O4 C23 K1 55.45(10) . 1_565 ?
O4 C23 C22 122.74(19) . . ?
O4 C23 C221 116.24(19) . . ?
C22 C23 K1 91.76(13) . 1_565 ?
C22 C23 C221 121.02(18) . . ?
C221 C23 K1 123.42(13) . 1_565 ?
C112 C111 C11 121.2(2) . . ?
C116 C111 C11 120.3(2) . . ?
C116 C111 C112 118.5(2) . . ?
C113 C112 C111 120.7(2) . . ?
C114 C113 C112 120.2(2) . . ?
C113 C114 C115 120.0(2) . . ?
C114 C115 C116 120.2(2) . . ?
C111 C116 C115 120.4(2) . . ?
C122 C121 C13 118.06(19) . . ?
C122 C121 C126 118.7(2) . . ?
C126 C121 C13 123.2(2) . . ?
C123 C122 C121 120.7(2) . . ?
C122 C123 C124 120.0(2) . . ?
C125 C124 C123 119.8(2) . . ?
C124 C125 C126 120.3(2) . . ?
C125 C126 C121 120.4(2) . . ?
C212 C211 C21 119.00(18) . . ?
C216 C211 C21 122.18(19) . . ?
C216 C211 C212 118.77(19) . . ?
C213 C212 C211 120.4(2) . . ?
C214 C213 C212 120.2(2) . . ?
C215 C214 C213 120.0(2) . . ?
C214 C215 C216 120.2(2) . . ?
C215 C216 C211 120.4(2) . . ?
C222 C221 C23 123.5(2) . . ?
C226 C221 C23 118.10(19) . . ?
C226 C221 C222 118.4(2) . . ?
C223 C222 C221 120.5(2) . . ?
C224 C223 C222 120.3(2) . . ?
C223 C224 C225 119.8(2) . . ?
C224 C225 C226 120.2(2) . . ?
C225 C226 C221 120.7(2) . . ?
C1S Cl1S K1 100.58(9) . . ?
Cl2S C1S Cl1S 112.15(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_gi001
_database_code_depnum_ccdc_archive 'CCDC 1911029'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H48 Cl4 K O8 Yb'
_chemical_formula_sum            'C62 H48 Cl4 K O8 Yb'
_chemical_formula_weight         1274.94
_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'
K K 0.2009 0.2494 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.0739(8)
_cell_length_b                   7.8185(2)
_cell_length_c                   25.6588(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.7876(8)
_cell_angle_gamma                90
_cell_volume                     5331.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.554
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0504 before and 0.0339 after correction. The Ratio of minimum to maximum transmission is 0.8338. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.790
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6201
_reflns_number_total             7506
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+14.9480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C112(H112), C113(H113), C114(H114), C115(H115),
 C116(H116), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C212(H212), C213(H213), C214(H214), C215(H215), C216(H216), C222(H222),
 C223(H223), C224(H224), C225(H225), C226(H226)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.500000 0.74704(2) 0.750000 0.01404(5) Uani 1 2 d S T P . .
K1 K 0.500000 0.24449(12) 0.750000 0.0361(2) Uani 1 2 d S T P . .
O1 O 0.57189(7) 0.6140(2) 0.74010(7) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.47390(7) 0.5518(3) 0.67965(7) 0.0213(4) Uani 1 1 d . . . . .
O3 O 0.43166(7) 0.8805(2) 0.68414(7) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.53074(7) 0.9403(2) 0.70221(7) 0.0200(4) Uani 1 1 d . . . . .
C11 C 0.58082(10) 0.5663(3) 0.69703(10) 0.0178(5) Uani 1 1 d . . . . .
C12 C 0.54296(10) 0.5299(4) 0.64671(11) 0.0209(5) Uani 1 1 d . . . . .
H12 H 0.553033 0.505985 0.615490 0.025 Uiso 1 1 calc R . . . .
C13 C 0.49189(10) 0.5269(3) 0.64013(10) 0.0174(5) Uani 1 1 d . . . . .
C21 C 0.42619(10) 0.9507(3) 0.63862(10) 0.0171(5) Uani 1 1 d . . . . .
C22 C 0.46620(10) 0.9984(4) 0.61959(11) 0.0223(6) Uani 1 1 d . . . . .
H22 H 0.458391 1.044369 0.583537 0.027 Uiso 1 1 calc R . . . .
C23 C 0.51670(10) 0.9810(3) 0.65130(11) 0.0175(5) Uani 1 1 d . . . . .
C111 C 0.63437(10) 0.5550(3) 0.69887(11) 0.0198(5) Uani 1 1 d . . . . .
C112 C 0.64873(11) 0.4509(4) 0.66233(12) 0.0273(6) Uani 1 1 d . . . . .
H112 H 0.624373 0.381182 0.636909 0.033 Uiso 1 1 calc R . . . .
C113 C 0.69837(12) 0.4482(5) 0.66282(14) 0.0384(8) Uani 1 1 d . . . . .
H113 H 0.707698 0.376474 0.637824 0.046 Uiso 1 1 calc R . . . .
C114 C 0.73407(13) 0.5486(5) 0.69917(16) 0.0422(9) Uani 1 1 d . . . . .
H114 H 0.767711 0.549006 0.698521 0.051 Uiso 1 1 calc R . . . .
C115 C 0.72088(13) 0.6485(5) 0.73652(17) 0.0437(9) Uani 1 1 d . . . . .
H115 H 0.745753 0.715304 0.762390 0.052 Uiso 1 1 calc R . . . .
C116 C 0.67111(12) 0.6524(4) 0.73666(13) 0.0319(7) Uani 1 1 d . . . . .
H116 H 0.662339 0.721621 0.762607 0.038 Uiso 1 1 calc R . . . .
C121 C 0.45455(10) 0.4979(3) 0.58422(11) 0.0182(5) Uani 1 1 d . . . . .
C122 C 0.40617(10) 0.5640(4) 0.57335(12) 0.0252(6) Uani 1 1 d . . . . .
H122 H 0.397616 0.621730 0.601676 0.030 Uiso 1 1 calc R . . . .
C123 C 0.37048(12) 0.5466(4) 0.52190(14) 0.0356(7) Uani 1 1 d . . . . .
H123 H 0.338094 0.596176 0.514624 0.043 Uiso 1 1 calc R . . . .
C124 C 0.38201(13) 0.4567(5) 0.48102(13) 0.0389(8) Uani 1 1 d . . . . .
H124 H 0.357192 0.441141 0.446061 0.047 Uiso 1 1 calc R . . . .
C125 C 0.42974(13) 0.3898(4) 0.49121(12) 0.0336(7) Uani 1 1 d . . . . .
H125 H 0.437633 0.328131 0.463151 0.040 Uiso 1 1 calc R . . . .
C126 C 0.46616(12) 0.4121(4) 0.54216(11) 0.0247(6) Uani 1 1 d . . . . .
H126 H 0.499160 0.368810 0.548457 0.030 Uiso 1 1 calc R . . . .
C211 C 0.37327(9) 0.9768(3) 0.60105(10) 0.0172(5) Uani 1 1 d . . . . .
C212 C 0.33487(11) 0.8791(4) 0.60917(12) 0.0247(6) Uani 1 1 d . . . . .
H212 H 0.342068 0.804045 0.639858 0.030 Uiso 1 1 calc R . . . .
C213 C 0.28613(11) 0.8901(4) 0.57288(13) 0.0307(7) Uani 1 1 d . . . . .
H213 H 0.260383 0.820183 0.578166 0.037 Uiso 1 1 calc R . . . .
C214 C 0.27501(11) 1.0028(4) 0.52900(14) 0.0312(7) Uani 1 1 d . . . . .
H214 H 0.241674 1.009763 0.504066 0.037 Uiso 1 1 calc R . . . .
C215 C 0.31231(11) 1.1049(4) 0.52144(12) 0.0261(6) Uani 1 1 d . . . . .
H215 H 0.304432 1.184679 0.491955 0.031 Uiso 1 1 calc R . . . .
C216 C 0.36144(10) 1.0913(3) 0.55692(11) 0.0205(5) Uani 1 1 d . . . . .
H216 H 0.387121 1.160280 0.551119 0.025 Uiso 1 1 calc R . . . .
C221 C 0.55810(10) 1.0109(3) 0.62704(11) 0.0191(5) Uani 1 1 d . . . . .
C222 C 0.54895(11) 1.0547(4) 0.57162(11) 0.0251(6) Uani 1 1 d . . . . .
H222 H 0.515343 1.069053 0.547942 0.030 Uiso 1 1 calc R . . . .
C223 C 0.58875(12) 1.0771(4) 0.55115(13) 0.0313(7) Uani 1 1 d . . . . .
H223 H 0.582297 1.109738 0.513842 0.038 Uiso 1 1 calc R . . . .
C224 C 0.63778(12) 1.0521(4) 0.58505(14) 0.0338(7) Uani 1 1 d . . . . .
H224 H 0.664913 1.067717 0.570984 0.041 Uiso 1 1 calc R . . . .
C225 C 0.64725(12) 1.0044(4) 0.63928(15) 0.0348(7) Uani 1 1 d . . . . .
H225 H 0.680800 0.983703 0.662220 0.042 Uiso 1 1 calc R . . . .
C226 C 0.60746(11) 0.9865(4) 0.66030(13) 0.0258(6) Uani 1 1 d . . . . .
H226 H 0.614279 0.957289 0.697935 0.031 Uiso 1 1 calc R . . . .
Cl1S Cl 0.37071(4) 0.22238(11) 0.71393(4) 0.0447(2) Uani 1 1 d . . . . .
Cl2S Cl 0.28849(4) 0.40527(16) 0.63411(5) 0.0625(3) Uani 1 1 d . . . . .
C1S C 0.35426(14) 0.3828(5) 0.66363(15) 0.0413(8) Uani 1 1 d . . . . .
H1SA H 0.368875 0.355112 0.634312 0.050 Uiso 1 1 calc R . . . .
H1SB H 0.368802 0.492884 0.680424 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb K1 3.9292(10) . ?
Yb K1 3.8893(10) 1_565 ?
Yb O1 2.3558(19) 2_656 ?
Yb O1 2.3557(19) . ?
Yb O2 2.2967(18) 2_656 ?
Yb O2 2.2967(18) . ?
Yb O3 2.3531(18) . ?
Yb O3 2.3530(18) 2_656 ?
Yb O4 2.2832(18) . ?
Yb O4 2.2832(18) 2_656 ?
K1 O2 2.952(2) 2_656 ?
K1 O2 2.952(2) . ?
K1 O4 2.930(2) 1_545 ?
K1 O4 2.930(2) 2_646 ?
K1 C13 3.530(3) . ?
K1 C13 3.530(3) 2_656 ?
K1 C23 3.412(3) 1_545 ?
K1 C23 3.412(3) 2_646 ?
K1 Cl1S 3.4492(11) 2_656 ?
K1 Cl1S 3.4493(11) . ?
O1 C11 1.266(3) . ?
O2 C13 1.285(3) . ?
O3 C21 1.254(3) . ?
O4 C23 1.277(3) . ?
C11 C12 1.412(4) . ?
C11 C111 1.492(4) . ?
C12 C13 1.389(4) . ?
C13 C121 1.497(4) . ?
C21 C22 1.411(4) . ?
C21 C211 1.502(3) . ?
C22 C23 1.396(4) . ?
C23 C221 1.503(4) . ?
C111 C112 1.396(4) . ?
C111 C116 1.392(4) . ?
C112 C113 1.390(4) . ?
C113 C114 1.374(5) . ?
C114 C115 1.377(6) . ?
C115 C116 1.399(5) . ?
C121 C122 1.395(4) . ?
C121 C126 1.396(4) . ?
C122 C123 1.383(4) . ?
C123 C124 1.384(5) . ?
C124 C125 1.383(5) . ?
C125 C126 1.387(4) . ?
C211 C212 1.391(4) . ?
C211 C216 1.397(4) . ?
C212 C213 1.388(4) . ?
C213 C214 1.384(5) . ?
C214 C215 1.380(4) . ?
C215 C216 1.390(4) . ?
C221 C222 1.404(4) . ?
C221 C226 1.387(4) . ?
C222 C223 1.390(4) . ?
C223 C224 1.385(5) . ?
C224 C225 1.381(5) . ?
C225 C226 1.395(4) . ?
Cl1S C1S 1.751(4) . ?
Cl2S C1S 1.764(4) . ?

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
K1 Yb K1 180.0 1_565 . ?
O1 Yb K1 116.19(5) . 1_565 ?
O1 Yb K1 116.19(5) 2_656 1_565 ?
O1 Yb K1 63.81(5) 2_656 . ?
O1 Yb K1 63.81(5) . . ?
O1 Yb O1 127.61(10) . 2_656 ?
O2 Yb K1 131.67(5) 2_656 1_565 ?
O2 Yb K1 131.67(5) . 1_565 ?
O2 Yb K1 48.33(5) . . ?
O2 Yb K1 48.33(5) 2_656 . ?
O2 Yb O1 73.97(6) 2_656 . ?
O2 Yb O1 71.90(7) . . ?
O2 Yb O1 73.97(7) . 2_656 ?
O2 Yb O1 71.90(7) 2_656 2_656 ?
O2 Yb O2 96.67(10) . 2_656 ?
O2 Yb O3 75.55(7) . . ?
O2 Yb O3 147.06(7) 2_656 . ?
O2 Yb O3 75.55(7) 2_656 2_656 ?
O2 Yb O3 147.06(7) . 2_656 ?
O3 Yb K1 63.67(5) . 1_565 ?
O3 Yb K1 63.67(5) 2_656 1_565 ?
O3 Yb K1 116.33(5) . . ?
O3 Yb K1 116.33(5) 2_656 . ?
O3 Yb O1 130.31(6) 2_656 2_656 ?
O3 Yb O1 75.20(6) . 2_656 ?
O3 Yb O1 130.31(6) . . ?
O3 Yb O1 75.20(6) 2_656 . ?
O3 Yb O3 127.35(10) 2_656 . ?
O4 Yb K1 131.44(5) 2_656 . ?
O4 Yb K1 131.44(5) . . ?
O4 Yb K1 48.56(5) . 1_565 ?
O4 Yb K1 48.56(5) 2_656 1_565 ?
O4 Yb O1 75.47(7) 2_656 2_656 ?
O4 Yb O1 75.47(7) . . ?
O4 Yb O1 146.64(7) . 2_656 ?
O4 Yb O1 146.64(7) 2_656 . ?
O4 Yb O2 95.62(7) 2_656 2_656 ?
O4 Yb O2 95.62(7) . . ?
O4 Yb O2 141.44(7) 2_656 . ?
O4 Yb O2 141.44(7) . 2_656 ?
O4 Yb O3 71.49(6) . . ?
O4 Yb O3 74.36(6) 2_656 . ?
O4 Yb O3 74.36(6) . 2_656 ?
O4 Yb O3 71.49(6) 2_656 2_656 ?
O4 Yb O4 97.13(10) . 2_656 ?
Yb K1 Yb 180.0 1_545 . ?
O2 K1 Yb 35.53(4) 2_656 . ?
O2 K1 Yb 144.47(4) 2_656 1_545 ?
O2 K1 Yb 144.47(4) . 1_545 ?
O2 K1 Yb 35.53(4) . . ?
O2 K1 O2 71.07(7) . 2_656 ?
O2 K1 C13 20.48(5) . . ?
O2 K1 C13 85.34(6) 2_656 . ?
O2 K1 C13 20.48(5) 2_656 2_656 ?
O2 K1 C13 85.34(6) . 2_656 ?
O2 K1 C23 95.96(5) . 1_545 ?
O2 K1 C23 151.50(6) . 2_646 ?
O2 K1 C23 95.96(5) 2_656 2_646 ?
O2 K1 C23 151.50(6) 2_656 1_545 ?
O2 K1 Cl1S 103.73(4) . 2_656 ?
O2 K1 Cl1S 81.04(4) 2_656 2_656 ?
O2 K1 Cl1S 81.04(4) . . ?
O2 K1 Cl1S 103.73(4) 2_656 . ?
O4 K1 Yb 35.74(4) 2_646 1_545 ?
O4 K1 Yb 144.26(4) 1_545 . ?
O4 K1 Yb 144.26(4) 2_646 . ?
O4 K1 Yb 35.74(4) 1_545 1_545 ?
O4 K1 O2 150.21(5) 1_545 2_656 ?
O4 K1 O2 116.95(5) 1_545 . ?
O4 K1 O2 116.95(5) 2_646 2_656 ?
O4 K1 O2 150.21(5) 2_646 . ?
O4 K1 O4 71.49(7) 1_545 2_646 ?
O4 K1 C13 97.20(5) 2_646 2_656 ?
O4 K1 C13 152.86(6) 2_646 . ?
O4 K1 C13 152.86(6) 1_545 2_656 ?
O4 K1 C13 97.20(5) 1_545 . ?
O4 K1 C23 21.56(5) 1_545 1_545 ?
O4 K1 C23 87.13(6) 2_646 1_545 ?
O4 K1 C23 87.13(6) 1_545 2_646 ?
O4 K1 C23 21.56(5) 2_646 2_646 ?
O4 K1 Cl1S 69.23(4) 1_545 2_656 ?
O4 K1 Cl1S 105.86(4) 1_545 . ?
O4 K1 Cl1S 69.23(4) 2_646 . ?
O4 K1 Cl1S 105.86(4) 2_646 2_656 ?
C13 K1 Yb 51.28(4) . . ?
C13 K1 Yb 128.72(4) . 1_545 ?
C13 K1 Yb 128.72(4) 2_656 1_545 ?
C13 K1 Yb 51.28(4) 2_656 . ?
C13 K1 C13 102.57(8) . 2_656 ?
C23 K1 Yb 127.14(4) 2_646 . ?
C23 K1 Yb 52.86(4) 1_545 1_545 ?
C23 K1 Yb 127.14(4) 1_545 . ?
C23 K1 Yb 52.86(4) 2_646 1_545 ?
C23 K1 C13 76.93(6) 1_545 . ?
C23 K1 C13 76.93(6) 2_646 2_656 ?
C23 K1 C13 168.95(6) 2_646 . ?
C23 K1 C13 168.95(6) 1_545 2_656 ?
C23 K1 C23 105.71(9) 1_545 2_646 ?
C23 K1 Cl1S 77.56(5) 1_545 2_656 ?
C23 K1 Cl1S 98.91(5) 1_545 . ?
C23 K1 Cl1S 98.91(5) 2_646 2_656 ?
C23 K1 Cl1S 77.56(5) 2_646 . ?
Cl1S K1 Yb 87.13(2) . 1_545 ?
Cl1S K1 Yb 92.87(2) 2_656 . ?
Cl1S K1 Yb 87.13(2) 2_656 1_545 ?
Cl1S K1 Yb 92.87(2) . . ?
Cl1S K1 C13 92.14(5) 2_656 . ?
Cl1S K1 C13 91.46(5) 2_656 2_656 ?
Cl1S K1 C13 92.13(5) . 2_656 ?
Cl1S K1 C13 91.46(5) . . ?
Cl1S K1 Cl1S 174.26(4) 2_656 . ?
C11 O1 Yb 129.92(16) . . ?
Yb O2 K1 96.13(6) . . ?
C13 O2 Yb 127.88(17) . . ?
C13 O2 K1 106.02(16) . . ?
C21 O3 Yb 133.61(17) . . ?
Yb O4 K1 95.69(6) . 1_565 ?
C23 O4 Yb 131.95(17) . . ?
C23 O4 K1 100.97(15) . 1_565 ?
O1 C11 C12 123.7(2) . . ?
O1 C11 C111 118.1(2) . . ?
C12 C11 C111 118.1(2) . . ?
C13 C12 C11 123.9(2) . . ?
O2 C13 K1 53.50(13) . . ?
O2 C13 C12 123.7(2) . . ?
O2 C13 C121 116.6(2) . . ?
C12 C13 K1 96.61(16) . . ?
C12 C13 C121 119.7(2) . . ?
C121 C13 K1 121.07(16) . . ?
O3 C21 C22 124.4(2) . . ?
O3 C21 C211 117.1(2) . . ?
C22 C21 C211 118.4(2) . . ?
C23 C22 C21 123.0(2) . . ?
O4 C23 K1 57.47(13) . 1_565 ?
O4 C23 C22 122.8(2) . . ?
O4 C23 C221 115.9(2) . . ?
C22 C23 K1 90.99(17) . 1_565 ?
C22 C23 C221 121.3(2) . . ?
C221 C23 K1 121.52(16) . 1_565 ?
C112 C111 C11 121.3(2) . . ?
C116 C111 C11 120.2(3) . . ?
C116 C111 C112 118.5(3) . . ?
C113 C112 C111 120.5(3) . . ?
C114 C113 C112 120.5(3) . . ?
C113 C114 C115 119.7(3) . . ?
C114 C115 C116 120.5(3) . . ?
C111 C116 C115 120.2(3) . . ?
C122 C121 C13 118.2(2) . . ?
C122 C121 C126 118.6(3) . . ?
C126 C121 C13 123.2(2) . . ?
C123 C122 C121 120.9(3) . . ?
C122 C123 C124 119.9(3) . . ?
C125 C124 C123 119.8(3) . . ?
C124 C125 C126 120.4(3) . . ?
C125 C126 C121 120.3(3) . . ?
C212 C211 C21 118.9(2) . . ?
C212 C211 C216 118.7(2) . . ?
C216 C211 C21 122.4(2) . . ?
C213 C212 C211 120.7(3) . . ?
C214 C213 C212 120.0(3) . . ?
C215 C214 C213 120.0(3) . . ?
C214 C215 C216 120.1(3) . . ?
C215 C216 C211 120.5(3) . . ?
C222 C221 C23 123.0(3) . . ?
C226 C221 C23 118.5(2) . . ?
C226 C221 C222 118.5(3) . . ?
C223 C222 C221 120.4(3) . . ?
C224 C223 C222 120.1(3) . . ?
C225 C224 C223 120.1(3) . . ?
C224 C225 C226 119.9(3) . . ?
C221 C226 C225 120.9(3) . . ?
C1S Cl1S K1 99.60(13) . . ?
Cl1S C1S Cl2S 112.3(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_por006a
_database_code_depnum_ccdc_archive 'CCDC 1911028'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C150 H112 Nd4 O22, C7 H8'
_chemical_formula_sum            'C157 H120 Nd4 O22'
_chemical_formula_weight         2935.47
_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'
Nd Nd -0.1943 3.0179 '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'

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

_cell_length_a                   15.0415(5)
_cell_length_b                   15.0538(6)
_cell_length_c                   16.1542(6)
_cell_angle_alpha                78.7490(10)
_cell_angle_beta                 66.6210(10)
_cell_angle_gamma                74.1200(10)
_cell_volume                     3213.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8781
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0370 before and 0.0323 after correction.
The Ratio of minimum to maximum transmission is 0.9290.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25267
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.195
_diffrn_reflns_theta_min         1.511
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10424
_reflns_number_total             14199
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         14199
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.030
_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)+(0.0538P)²+11.9606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT220_por006a             
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 6.5 Ratio
RESPONSE: Some phenyl groups of the ligands are slightly disordered
which was not resolved.
;
# end Validation Reply Form


_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C531-C53 \\sim C521-C53
 with sigma of 0.02
3. Rigid bond restraints
 C531, C532, C533, C534, C535, C536
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C521, C522, C523, C524, C525, C526
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C111, C112, C113, C114, C115, C116
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C521 \\sim C522 \\sim C523 \\sim C524 \\sim C525 \\sim C526: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C531 \\sim C532 \\sim C533 \\sim C534 \\sim C535 \\sim C536: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(C1S) = Uiso(C2S) = Uiso(C3S) = Uiso(C4S) = Uiso(C5S) = Uiso(C6S)
5. Others
 Sof(C531)=Sof(C536)=Sof(H536)=Sof(C535)=Sof(H535)=Sof(C534)=Sof(H534)=
 Sof(C533)=Sof(H533)=Sof(C532)=Sof(H532)=1-FVAR(1)
 Sof(C521)=Sof(C522)=Sof(H522)=Sof(C523)=Sof(H523)=Sof(C524)=Sof(H524)=
 Sof(C525)=Sof(H525)=Sof(C526)=Sof(H526)=FVAR(1)
 Fixed Sof: C7S(0.5) H7SA(0.5) H7SB(0.5) H7SC(0.5) C1S(0.5) C2S(0.5) H2S(0.5)
 C3S(0.5) H3S(0.5) C4S(0.5) H4S(0.5) C5S(0.5) H5S(0.5) C6S(0.5) H6S(0.5)
6.a Free rotating group:
 C7S(C1S,C2S,C3S,C4S,C5S,C6S)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C32(H32), C42(H42), C52(H52), C1AA(H1AA), C2AA(H2AA),
 C3AA(H3AA), C4AA(H4AA), C5AA(H5AA), C212(H212), C213(H213), C214(H214),
 C215(H215), C216(H216), C222(H222), C223(H223), C224(H224), C225(H225),
 C226(H226), C312(H312), C313(H313), C314(H314), C315(H315), C316(H316),
 C322(H322), C323(H323), C324(H324), C325(H325), C326(H326), C412(H412),
 C413(H413), C414(H414), C415(H415), C416(H416), C422(H422), C423(H423),
 C424(H424), C425(H425), C426(H426), C512(H512), C513(H513), C514(H514),
 C515(H515), C516(H516), C522(H522), C523(H523), C524(H524), C525(H525),
 C526(H526), C536(H536), C535(H535), C534(H534), C533(H533), C532(H532),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C112(H112), C113(H113),
 C114(H114), C115(H115), C116(H116)
6.c Fitted hexagon refined as free rotating group:
 C521(C522,C523,C524,C525,C526), C531(C536,C535,C534,C533,C532)
6.d Idealised Me refined with riding coordinates:
 C7S(H7SA,H7SB,H7SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.51403(2) 0.89998(2) 0.43159(2) 0.01776(8) Uani 1 1 d . . . . .
Nd2 Nd 0.61448(2) 0.85203(2) 0.63312(2) 0.02002(8) Uani 1 1 d . . . . .
O1 O 0.5979(2) 0.9605(2) 0.5022(2) 0.0179(7) Uani 1 1 d . . . . .
O2 O 0.6862(3) 0.8587(3) 0.3382(2) 0.0298(8) Uani 1 1 d . . . . .
O3 O 0.5359(3) 0.7774(3) 0.3501(3) 0.0336(9) Uani 1 1 d . . . . .
O4 O 0.5589(2) 1.0466(2) 0.3295(2) 0.0204(7) Uani 1 1 d . . . . .
O5 O 0.4118(2) 0.9742(3) 0.3347(2) 0.0229(7) Uani 1 1 d . . . . .
O6 O 0.5718(3) 0.7774(2) 0.5327(2) 0.0278(8) Uani 1 1 d . . . . .
O7 O 0.3746(3) 0.8357(3) 0.5432(2) 0.0280(8) Uani 1 1 d . . . . .
O8 O 0.6702(3) 0.8497(3) 0.7507(2) 0.0284(8) Uani 1 1 d . . . . .
O9 O 0.5117(3) 0.7772(3) 0.7665(2) 0.0255(8) Uani 1 1 d . . . . .
O10 O 0.7790(3) 0.8597(3) 0.5382(2) 0.0310(9) Uani 1 1 d . . . . .
O11 O 0.7152(3) 0.7007(3) 0.6362(3) 0.0297(8) Uani 1 1 d . . . . .
C11 C 0.7397(4) 0.8019(4) 0.2799(4) 0.0344(14) Uani 1 1 d . . . . .
C12 C 0.7046(5) 0.7393(4) 0.2550(4) 0.0432(17) Uani 1 1 d . . . . .
H12 H 0.751324 0.699751 0.210514 0.052 Uiso 1 1 calc R . . . .
C13 C 0.6060(5) 0.7293(4) 0.2898(4) 0.0391(15) Uani 1 1 d . . . . .
C21 C 0.6020(3) 1.0273(3) 0.2465(3) 0.0203(10) Uani 1 1 d . . . . .
C22 C 0.5567(4) 0.9883(4) 0.2053(3) 0.0242(11) Uani 1 1 d . . . . .
H22 H 0.590640 0.977922 0.143152 0.029 Uiso 1 1 calc R . . . .
C23 C 0.4643(4) 0.9639(4) 0.2505(3) 0.0239(11) Uani 1 1 d . . . . .
C31 C 0.5547(5) 0.6959(4) 0.5374(4) 0.0353(14) Uani 1 1 d . . . . .
C32 C 0.4594(5) 0.6828(4) 0.5699(4) 0.0413(15) Uani 1 1 d . . . . .
H32 H 0.450614 0.620770 0.585968 0.050 Uiso 1 1 calc R . . . .
C33 C 0.3739(5) 0.7542(4) 0.5812(4) 0.0335(13) Uani 1 1 d . . . . .
C41 C 0.6549(4) 0.8096(4) 0.8299(4) 0.0310(12) Uani 1 1 d . . . . .
C42 C 0.5844(5) 0.7568(5) 0.8756(4) 0.0409(15) Uani 1 1 d . . . . .
H42 H 0.583138 0.726428 0.933329 0.049 Uiso 1 1 calc R . . . .
C43 C 0.5145(4) 0.7444(4) 0.8440(4) 0.0281(12) Uani 1 1 d . . . . .
C51 C 0.8637(4) 0.8099(5) 0.5345(4) 0.0374(14) Uani 1 1 d . . . . .
C52 C 0.8793(5) 0.7201(5) 0.5755(6) 0.062(2) Uani 1 1 d . . . . .
H52 H 0.944815 0.691169 0.572879 0.074 Uiso 1 1 calc R . . . .
C53 C 0.8043(5) 0.6682(4) 0.6212(5) 0.0418(15) Uani 1 1 d D . . . .
C0AA C 0.8483(5) 0.8060(5) 0.2365(4) 0.0448(17) Uani 1 1 d . . . . .
C1AA C 0.8892(5) 0.8463(5) 0.2790(6) 0.056(2) Uani 1 1 d . . . . .
H1AA H 0.849092 0.870677 0.335358 0.067 Uiso 1 1 calc R . . . .
C2AA C 0.9885(6) 0.8512(7) 0.2397(7) 0.079(3) Uani 1 1 d . . . . .
H2AA H 1.015861 0.879135 0.269249 0.095 Uiso 1 1 calc R . . . .
C3AA C 1.0473(6) 0.8159(8) 0.1584(7) 0.095(4) Uani 1 1 d . . . . .
H3AA H 1.115403 0.818671 0.132095 0.114 Uiso 1 1 calc R . . . .
C4AA C 1.0083(6) 0.7774(8) 0.1158(5) 0.096(4) Uani 1 1 d . . . . .
H4AA H 1.049071 0.754062 0.058992 0.116 Uiso 1 1 calc R . . . .
C5AA C 0.9083(6) 0.7711(7) 0.1541(5) 0.073(3) Uani 1 1 d . . . . .
H5AA H 0.881929 0.743097 0.123687 0.088 Uiso 1 1 calc R . . . .
C211 C 0.7024(4) 1.0466(4) 0.1958(3) 0.0239(11) Uani 1 1 d . . . . .
C212 C 0.7482(4) 1.0764(4) 0.2424(4) 0.0298(12) Uani 1 1 d . . . . .
H212 H 0.714591 1.084412 0.305096 0.036 Uiso 1 1 calc R . . . .
C213 C 0.8418(5) 1.0944(5) 0.1979(5) 0.0420(15) Uani 1 1 d . . . . .
H213 H 0.872609 1.114219 0.230151 0.050 Uiso 1 1 calc R . . . .
C214 C 0.8907(5) 1.0836(5) 0.1075(5) 0.0516(18) Uani 1 1 d . . . . .
H214 H 0.954848 1.096797 0.077090 0.062 Uiso 1 1 calc R . . . .
C215 C 0.8471(5) 1.0539(5) 0.0606(4) 0.054(2) Uani 1 1 d . . . . .
H215 H 0.881399 1.045900 -0.002010 0.065 Uiso 1 1 calc R . . . .
C216 C 0.7533(5) 1.0357(4) 0.1048(4) 0.0387(15) Uani 1 1 d . . . . .
H216 H 0.723374 1.015395 0.072020 0.046 Uiso 1 1 calc R . . . .
C221 C 0.4234(4) 0.9236(4) 0.2016(4) 0.0317(13) Uani 1 1 d . . . . .
C222 C 0.4411(6) 0.9413(7) 0.1108(4) 0.066(3) Uani 1 1 d . . . . .
H222 H 0.480815 0.984690 0.076303 0.079 Uiso 1 1 calc R . . . .
C223 C 0.4036(7) 0.8987(7) 0.0669(5) 0.077(3) Uani 1 1 d . . . . .
H223 H 0.418839 0.913655 0.003509 0.093 Uiso 1 1 calc R . . . .
C224 C 0.3486(6) 0.8395(7) 0.1095(5) 0.065(2) Uani 1 1 d . . . . .
H224 H 0.318436 0.815798 0.079360 0.078 Uiso 1 1 calc R . . . .
C225 C 0.3342(8) 0.8109(8) 0.2007(6) 0.096(4) Uani 1 1 d . . . . .
H225 H 0.299605 0.762783 0.231484 0.115 Uiso 1 1 calc R . . . .
C226 C 0.3708(6) 0.8532(7) 0.2466(5) 0.070(3) Uani 1 1 d . . . . .
H226 H 0.359958 0.834256 0.308796 0.085 Uiso 1 1 calc R . . . .
C311 C 0.6440(6) 0.6246(5) 0.5008(5) 0.0513(19) Uani 1 1 d . . . . .
C312 C 0.6368(8) 0.5298(6) 0.5067(10) 0.111(5) Uani 1 1 d . . . . .
H312 H 0.574231 0.513186 0.535952 0.133 Uiso 1 1 calc R . . . .
C313 C 0.7232(11) 0.4617(7) 0.4687(11) 0.133(6) Uani 1 1 d . . . . .
H313 H 0.718909 0.399146 0.472594 0.160 Uiso 1 1 calc R . . . .
C314 C 0.8116(11) 0.4860(9) 0.4271(10) 0.128(6) Uani 1 1 d . . . . .
H314 H 0.869388 0.439184 0.403616 0.153 Uiso 1 1 calc R . . . .
C315 C 0.8212(8) 0.5763(8) 0.4174(6) 0.088(3) Uani 1 1 d . . . . .
H315 H 0.883377 0.593121 0.384655 0.105 Uiso 1 1 calc R . . . .
C316 C 0.7359(6) 0.6416(6) 0.4575(4) 0.057(2) Uani 1 1 d . . . . .
H316 H 0.742786 0.703207 0.454277 0.068 Uiso 1 1 calc R . . . .
C321 C 0.2750(6) 0.7314(5) 0.6378(4) 0.0482(18) Uani 1 1 d . . . . .
C322 C 0.1924(5) 0.7775(5) 0.6174(5) 0.0471(17) Uani 1 1 d . . . . .
H322 H 0.197324 0.824366 0.567955 0.057 Uiso 1 1 calc R . . . .
C323 C 0.1010(6) 0.7540(6) 0.6707(6) 0.063(2) Uani 1 1 d . . . . .
H323 H 0.043415 0.783581 0.656790 0.076 Uiso 1 1 calc R . . . .
C324 C 0.0954(7) 0.6870(7) 0.7443(6) 0.077(3) Uani 1 1 d . . . . .
H324 H 0.033086 0.672093 0.781049 0.093 Uiso 1 1 calc R . . . .
C325 C 0.1773(8) 0.6420(8) 0.7650(6) 0.087(3) Uani 1 1 d . . . . .
H325 H 0.171592 0.596523 0.815605 0.104 Uiso 1 1 calc R . . . .
C326 C 0.2682(7) 0.6630(6) 0.7122(5) 0.067(2) Uani 1 1 d . . . . .
H326 H 0.325579 0.631832 0.725828 0.081 Uiso 1 1 calc R . . . .
C411 C 0.7208(4) 0.8240(5) 0.8750(4) 0.0370(14) Uani 1 1 d . . . . .
C412 C 0.6917(5) 0.8156(5) 0.9702(4) 0.0496(18) Uani 1 1 d . . . . .
H412 H 0.630565 0.798712 1.007709 0.060 Uiso 1 1 calc R . . . .
C413 C 0.7519(5) 0.8319(6) 1.0088(5) 0.056(2) Uani 1 1 d . . . . .
H413 H 0.732373 0.825827 1.072873 0.067 Uiso 1 1 calc R . . . .
C414 C 0.8404(5) 0.8570(6) 0.9548(5) 0.0532(19) Uani 1 1 d . . . . .
H414 H 0.883492 0.865204 0.981228 0.064 Uiso 1 1 calc R . . . .
C415 C 0.8657(6) 0.8699(6) 0.8628(5) 0.063(2) Uani 1 1 d . . . . .
H415 H 0.925157 0.889768 0.825275 0.075 Uiso 1 1 calc R . . . .
C416 C 0.8047(5) 0.8541(6) 0.8241(4) 0.0506(19) Uani 1 1 d . . . . .
H416 H 0.822496 0.864609 0.760158 0.061 Uiso 1 1 calc R . . . .
C421 C 0.4349(4) 0.6951(4) 0.9054(4) 0.0309(12) Uani 1 1 d . . . . .
C422 C 0.3484(4) 0.7114(4) 0.8887(4) 0.0351(13) Uani 1 1 d . . . . .
H422 H 0.343097 0.749997 0.836118 0.042 Uiso 1 1 calc R . . . .
C423 C 0.2692(5) 0.6727(5) 0.9470(5) 0.0461(16) Uani 1 1 d . . . . .
H423 H 0.209311 0.686657 0.935477 0.055 Uiso 1 1 calc R . . . .
C424 C 0.2778(6) 0.6140(5) 1.0216(5) 0.057(2) Uani 1 1 d . . . . .
H424 H 0.223725 0.587506 1.062088 0.069 Uiso 1 1 calc R . . . .
C425 C 0.3653(7) 0.5938(6) 1.0373(5) 0.065(2) Uani 1 1 d . . . . .
H425 H 0.372159 0.551359 1.087416 0.077 Uiso 1 1 calc R . . . .
C426 C 0.4426(6) 0.6346(5) 0.9810(4) 0.0490(18) Uani 1 1 d . . . . .
H426 H 0.501700 0.621557 0.993537 0.059 Uiso 1 1 calc R . . . .
C511 C 0.9502(5) 0.8545(5) 0.4785(5) 0.0458(16) Uani 1 1 d . . . . .
C512 C 1.0479(5) 0.8082(6) 0.4617(5) 0.061(2) Uani 1 1 d . . . . .
H512 H 1.062203 0.745388 0.485813 0.073 Uiso 1 1 calc R . . . .
C513 C 1.1258(6) 0.8526(7) 0.4098(6) 0.071(2) Uani 1 1 d . . . . .
H513 H 1.192442 0.819915 0.399318 0.085 Uiso 1 1 calc R . . . .
C514 C 1.1068(7) 0.9424(8) 0.3742(7) 0.088(3) Uani 1 1 d . . . . .
H514 H 1.160100 0.972134 0.338977 0.106 Uiso 1 1 calc R . . . .
C515 C 1.0101(8) 0.9901(7) 0.3893(8) 0.094(3) Uani 1 1 d . . . . .
H515 H 0.996615 1.052443 0.363729 0.113 Uiso 1 1 calc R . . . .
C516 C 0.9322(6) 0.9461(6) 0.4425(7) 0.072(3) Uani 1 1 d . . . . .
H516 H 0.865705 0.979558 0.454127 0.086 Uiso 1 1 calc R . . . .
C521 C 0.8305(7) 0.5616(4) 0.6349(6) 0.049(3) Uani 0.552(8) 1 d D U P A 1
C522 C 0.7568(6) 0.5210(5) 0.7018(6) 0.053(3) Uani 0.552(8) 1 d G U P A 1
H522 H 0.694411 0.558659 0.733153 0.064 Uiso 0.552(8) 1 calc R . P A 1
C523 C 0.7744(7) 0.4253(6) 0.7228(6) 0.065(3) Uani 0.552(8) 1 d G U P A 1
H523 H 0.724083 0.397570 0.768505 0.078 Uiso 0.552(8) 1 calc R . P A 1
C524 C 0.8657(8) 0.3702(4) 0.6769(7) 0.070(4) Uani 0.552(8) 1 d G U P A 1
H524 H 0.877782 0.304831 0.691225 0.084 Uiso 0.552(8) 1 calc R . P A 1
C525 C 0.9394(6) 0.4108(6) 0.6100(7) 0.080(4) Uani 0.552(8) 1 d G U P A 1
H525 H 1.001809 0.373179 0.578593 0.096 Uiso 0.552(8) 1 calc R . P A 1
C526 C 0.9218(6) 0.5065(6) 0.5890(6) 0.072(4) Uani 0.552(8) 1 d G U P A 1
H526 H 0.972138 0.534269 0.543239 0.087 Uiso 0.552(8) 1 calc R . P A 1
C531 C 0.8352(8) 0.5760(6) 0.6670(7) 0.045(3) Uani 0.448(8) 1 d D U P A 2
C536 C 0.7950(8) 0.5084(8) 0.6556(7) 0.057(3) Uani 0.448(8) 1 d G U P A 2
H536 H 0.747831 0.525222 0.626775 0.068 Uiso 0.448(8) 1 calc R . P A 2
C535 C 0.8239(9) 0.4163(7) 0.6863(8) 0.073(4) Uani 0.448(8) 1 d G U P A 2
H535 H 0.796426 0.370091 0.678512 0.088 Uiso 0.448(8) 1 calc R . P A 2
C534 C 0.8930(9) 0.3917(6) 0.7284(8) 0.080(4) Uani 0.448(8) 1 d G U P A 2
H534 H 0.912707 0.328694 0.749438 0.096 Uiso 0.448(8) 1 calc R . P A 2
C533 C 0.9332(8) 0.4592(8) 0.7398(8) 0.077(4) Uani 0.448(8) 1 d G U P A 2
H533 H 0.980394 0.442429 0.768627 0.092 Uiso 0.448(8) 1 calc R . P A 2
C532 C 0.9043(8) 0.5514(7) 0.7091(7) 0.061(3) Uani 0.448(8) 1 d G U P A 2
H532 H 0.931800 0.597561 0.716890 0.073 Uiso 0.448(8) 1 calc R . P A 2
C7S C 1.065(2) 0.435(2) 1.002(2) 0.21(2) Uiso 0.5 1 d . . P B -1
H7SA H 1.028576 0.436158 1.067207 0.318 Uiso 0.5 1 calc R . P B -1
H7SB H 1.119555 0.467499 0.983436 0.318 Uiso 0.5 1 calc R . P B -1
H7SC H 1.092457 0.370812 0.987020 0.318 Uiso 0.5 1 calc R . P B -1
C1S C 0.9962(15) 0.4832(14) 0.9521(15) 0.167(6) Uiso 0.5 1 d G . P B -1
C2S C 1.0129(14) 0.4598(13) 0.8671(14) 0.167(6) Uiso 0.5 1 d G . P B -1
H2S H 1.068614 0.412435 0.840418 0.200 Uiso 0.5 1 calc R . P B -1
C3S C 0.9506(17) 0.5036(15) 0.8208(12) 0.167(6) Uiso 0.5 1 d G . P B -1
H3S H 0.963381 0.486529 0.762870 0.200 Uiso 0.5 1 calc R . P B -1
C4S C 0.8691(15) 0.5730(14) 0.8593(15) 0.167(6) Uiso 0.5 1 d G . P B -1
H4S H 0.825825 0.603762 0.827779 0.200 Uiso 0.5 1 calc R . P B -1
C5S C 0.8511(14) 0.5970(14) 0.9437(15) 0.167(6) Uiso 0.5 1 d G . P B -1
H5S H 0.795113 0.644198 0.970290 0.200 Uiso 0.5 1 calc R . P B -1
C6S C 0.9140(18) 0.5530(16) 0.9896(14) 0.167(6) Uiso 0.5 1 d G . P B -1
H6S H 0.901024 0.570427 1.047367 0.200 Uiso 0.5 1 calc R . P B -1
C111 C 0.5796(8) 0.6603(5) 0.2550(5) 0.0683(18) Uani 1 1 d . U . C 1
C112 C 0.6352(10) 0.6248(7) 0.1736(7) 0.100(2) Uani 1 1 d . U . C 1
H112 H 0.693802 0.645864 0.135338 0.120 Uiso 1 1 calc R . . C 1
C113 C 0.6068(11) 0.5579(8) 0.1461(8) 0.113(3) Uani 1 1 d . U . C 1
H113 H 0.648213 0.532725 0.090305 0.136 Uiso 1 1 calc R . . C 1
C114 C 0.5277(11) 0.5298(7) 0.1930(8) 0.106(3) Uani 1 1 d . U . C 1
H114 H 0.507066 0.489420 0.169160 0.127 Uiso 1 1 calc R . . C 1
C115 C 0.4726(10) 0.5569(7) 0.2764(8) 0.106(3) Uani 1 1 d . U . C 1
H115 H 0.416199 0.532089 0.313526 0.127 Uiso 1 1 calc R . . C 1
C116 C 0.4998(9) 0.6228(7) 0.3082(7) 0.089(2) Uani 1 1 d . U . C 1
H116 H 0.461922 0.641239 0.367519 0.107 Uiso 1 1 calc R . . C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Nd1 3.9105(5) 2_676 ?
Nd1 Nd2 3.8597(4) 2_676 ?
Nd1 Nd2 3.9739(4) . ?
Nd1 O1 2.428(3) . ?
Nd1 O1 2.429(3) 2_676 ?
Nd1 O2 2.398(4) . ?
Nd1 O3 2.349(4) . ?
Nd1 O4 2.561(3) . ?
Nd1 O5 2.519(3) . ?
Nd1 O6 2.429(4) . ?
Nd1 O7 2.453(4) . ?
Nd2 O1 2.460(3) . ?
Nd2 O4 2.535(3) 2_676 ?
Nd2 O5 2.659(4) 2_676 ?
Nd2 O6 2.498(3) . ?
Nd2 O8 2.353(3) . ?
Nd2 O9 2.380(3) . ?
Nd2 O10 2.359(4) . ?
Nd2 O11 2.369(4) . ?
O2 C11 1.265(6) . ?
O3 C13 1.276(7) . ?
O4 C21 1.288(6) . ?
O5 C23 1.289(6) . ?
O6 C31 1.303(7) . ?
O7 C33 1.260(7) . ?
O8 C41 1.263(6) . ?
O9 C43 1.265(6) . ?
O10 C51 1.273(7) . ?
O11 C53 1.234(7) . ?
C11 C12 1.384(9) . ?
C11 C0AA 1.514(9) . ?
C12 C13 1.402(10) . ?
C13 C111 1.478(9) . ?
C21 C22 1.410(7) . ?
C21 C211 1.484(7) . ?
C22 C23 1.403(7) . ?
C23 C221 1.466(7) . ?
C31 C32 1.372(9) . ?
C31 C311 1.461(9) . ?
C32 C33 1.406(9) . ?
C33 C321 1.499(9) . ?
C41 C42 1.382(8) . ?
C41 C411 1.520(7) . ?
C42 C43 1.405(8) . ?
C43 C421 1.492(8) . ?
C51 C52 1.385(9) . ?
C51 C511 1.507(9) . ?
C52 C53 1.423(10) . ?
C53 C521 1.537(8) . ?
C53 C531 1.486(9) . ?
C0AA C1AA 1.385(11) . ?
C0AA C5AA 1.388(9) . ?
C1AA C2AA 1.389(10) . ?
C2AA C3AA 1.372(14) . ?
C3AA C4AA 1.348(16) . ?
C4AA C5AA 1.403(13) . ?
C211 C212 1.399(7) . ?
C211 C216 1.381(7) . ?
C212 C213 1.379(8) . ?
C213 C214 1.369(9) . ?
C214 C215 1.375(9) . ?
C215 C216 1.383(9) . ?
C221 C222 1.366(8) . ?
C221 C226 1.406(10) . ?
C222 C223 1.388(9) . ?
C223 C224 1.290(11) . ?
C224 C225 1.398(12) . ?
C225 C226 1.399(10) . ?
C311 C312 1.441(11) . ?
C311 C316 1.350(11) . ?
C312 C313 1.414(14) . ?
C313 C314 1.35(2) . ?
C314 C315 1.378(17) . ?
C315 C316 1.391(10) . ?
C321 C322 1.378(10) . ?
C321 C326 1.411(10) . ?
C322 C323 1.402(10) . ?
C323 C324 1.392(13) . ?
C324 C325 1.368(14) . ?
C325 C326 1.379(12) . ?
C411 C412 1.412(8) . ?
C411 C416 1.349(9) . ?
C412 C413 1.378(9) . ?
C413 C414 1.379(10) . ?
C414 C415 1.368(9) . ?
C415 C416 1.386(9) . ?
C421 C422 1.379(8) . ?
C421 C426 1.398(8) . ?
C422 C423 1.386(9) . ?
C423 C424 1.378(10) . ?
C424 C425 1.380(11) . ?
C425 C426 1.375(10) . ?
C511 C512 1.385(9) . ?
C511 C516 1.385(11) . ?
C512 C513 1.397(11) . ?
C513 C514 1.362(13) . ?
C514 C515 1.381(13) . ?
C515 C516 1.398(11) . ?
C521 C522 1.3900 . ?
C521 C526 1.3900 . ?
C522 C523 1.3900 . ?
C523 C524 1.3900 . ?
C524 C525 1.3900 . ?
C525 C526 1.3900 . ?
C531 C536 1.3900 . ?
C531 C532 1.3900 . ?
C536 C535 1.3900 . ?
C535 C534 1.3900 . ?
C534 C533 1.3900 . ?
C533 C532 1.3900 . ?
C7S C1S 1.5065 . ?
C1S C2S 1.3923 . ?
C1S C6S 1.3937 . ?
C2S C3S 1.3780 . ?
C3S C4S 1.3891 . ?
C4S C5S 1.3816 . ?
C5S C6S 1.3799 . ?
C111 C112 1.367(12) . ?
C111 C116 1.364(14) . ?
C112 C113 1.399(13) . ?
C113 C114 1.266(17) . ?
C114 C115 1.347(16) . ?
C115 C116 1.415(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Nd1 Nd1 Nd2 58.614(7) 2_676 . ?
Nd2 Nd1 Nd1 61.514(8) 2_676 2_676 ?
Nd2 Nd1 Nd2 120.127(7) 2_676 . ?
O1 Nd1 Nd1 36.39(8) . 2_676 ?
O1 Nd1 Nd1 36.38(7) 2_676 2_676 ?
O1 Nd1 Nd2 38.14(7) 2_676 2_676 ?
O1 Nd1 Nd2 88.37(7) 2_676 . ?
O1 Nd1 Nd2 35.88(8) . . ?
O1 Nd1 Nd2 91.07(8) . 2_676 ?
O1 Nd1 O1 72.77(12) . 2_676 ?
O1 Nd1 O4 75.20(10) . . ?
O1 Nd1 O4 68.52(10) 2_676 . ?
O1 Nd1 O5 133.50(11) . . ?
O1 Nd1 O5 72.44(10) 2_676 . ?
O1 Nd1 O6 70.73(11) . . ?
O1 Nd1 O6 117.00(11) 2_676 . ?
O1 Nd1 O7 112.38(11) . . ?
O1 Nd1 O7 79.27(12) 2_676 . ?
O2 Nd1 Nd1 106.89(9) . 2_676 ?
O2 Nd1 Nd2 113.32(9) . 2_676 ?
O2 Nd1 Nd2 84.34(9) . . ?
O2 Nd1 O1 135.35(12) . 2_676 ?
O2 Nd1 O1 75.89(12) . . ?
O2 Nd1 O4 73.30(12) . . ?
O2 Nd1 O5 110.21(12) . . ?
O2 Nd1 O6 80.31(13) . . ?
O2 Nd1 O7 143.09(13) . . ?
O3 Nd1 Nd1 178.09(10) . 2_676 ?
O3 Nd1 Nd2 120.09(10) . 2_676 ?
O3 Nd1 Nd2 119.78(10) . . ?
O3 Nd1 O1 145.52(12) . 2_676 ?
O3 Nd1 O1 141.71(13) . . ?
O3 Nd1 O2 71.64(14) . . ?
O3 Nd1 O4 113.11(12) . . ?
O3 Nd1 O5 77.85(13) . . ?
O3 Nd1 O6 84.15(13) . . ?
O3 Nd1 O7 83.78(13) . . ?
O4 Nd1 Nd1 67.29(7) . 2_676 ?
O4 Nd1 Nd2 111.00(7) . . ?
O4 Nd1 Nd2 40.52(7) . 2_676 ?
O5 Nd1 Nd1 103.89(8) . 2_676 ?
O5 Nd1 Nd2 160.75(8) . . ?
O5 Nd1 Nd2 43.21(8) . 2_676 ?
O5 Nd1 O4 63.87(11) . . ?
O6 Nd1 Nd1 94.42(8) . 2_676 ?
O6 Nd1 Nd2 154.46(8) . 2_676 ?
O6 Nd1 Nd2 36.83(8) . . ?
O6 Nd1 O4 140.95(11) . . ?
O6 Nd1 O5 154.58(12) . . ?
O6 Nd1 O7 69.94(12) . . ?
O7 Nd1 Nd1 96.94(8) . 2_676 ?
O7 Nd1 Nd2 102.67(9) . 2_676 ?
O7 Nd1 Nd2 84.59(9) . . ?
O7 Nd1 O4 143.18(11) . . ?
O7 Nd1 O5 90.21(12) . . ?
Nd1 Nd2 Nd1 59.873(7) 2_676 . ?
O1 Nd2 Nd1 35.35(7) . . ?
O1 Nd2 Nd1 37.59(7) . 2_676 ?
O1 Nd2 O4 68.48(11) . 2_676 ?
O1 Nd2 O5 69.57(10) . 2_676 ?
O1 Nd2 O6 69.09(11) . . ?
O4 Nd2 Nd1 66.29(7) 2_676 . ?
O4 Nd2 Nd1 41.02(8) 2_676 2_676 ?
O4 Nd2 O5 62.27(10) 2_676 2_676 ?
O5 Nd2 Nd1 99.55(7) 2_676 . ?
O5 Nd2 Nd1 40.44(7) 2_676 2_676 ?
O6 Nd2 Nd1 35.66(8) . . ?
O6 Nd2 Nd1 94.53(8) . 2_676 ?
O6 Nd2 O4 86.17(11) . 2_676 ?
O6 Nd2 O5 134.87(11) . 2_676 ?
O8 Nd2 Nd1 111.15(9) . 2_676 ?
O8 Nd2 Nd1 170.79(9) . . ?
O8 Nd2 O1 136.24(12) . . ?
O8 Nd2 O4 108.79(12) . 2_676 ?
O8 Nd2 O5 71.28(12) . 2_676 ?
O8 Nd2 O6 153.55(12) . . ?
O8 Nd2 O9 72.20(12) . . ?
O8 Nd2 O10 84.09(13) . . ?
O8 Nd2 O11 77.32(13) . . ?
O9 Nd2 Nd1 113.53(9) . 2_676 ?
O9 Nd2 Nd1 112.42(8) . . ?
O9 Nd2 O1 138.57(11) . . ?
O9 Nd2 O4 73.83(12) . 2_676 ?
O9 Nd2 O5 107.22(11) . 2_676 ?
O9 Nd2 O6 92.24(12) . . ?
O10 Nd2 Nd1 94.85(9) . . ?
O10 Nd2 Nd1 98.05(9) . 2_676 ?
O10 Nd2 O1 75.55(12) . . ?
O10 Nd2 O4 139.06(12) . 2_676 ?
O10 Nd2 O5 87.58(12) . 2_676 ?
O10 Nd2 O6 98.96(13) . . ?
O10 Nd2 O9 145.52(12) . . ?
O10 Nd2 O11 72.01(13) . . ?
O11 Nd2 Nd1 166.66(9) . 2_676 ?
O11 Nd2 Nd1 111.10(9) . . ?
O11 Nd2 O1 129.31(12) . . ?
O11 Nd2 O4 147.78(12) . 2_676 ?
O11 Nd2 O5 144.07(11) . 2_676 ?
O11 Nd2 O6 78.69(12) . . ?
O11 Nd2 O9 78.48(13) . . ?
Nd1 O1 Nd1 107.23(12) . 2_676 ?
Nd1 O1 Nd2 108.78(12) . . ?
Nd1 O1 Nd2 104.27(11) 2_676 . ?
C11 O2 Nd1 136.7(4) . . ?
C13 O3 Nd1 138.0(4) . . ?
Nd2 O4 Nd1 98.45(11) 2_676 . ?
C21 O4 Nd1 109.1(3) . . ?
C21 O4 Nd2 114.5(3) . 2_676 ?
Nd1 O5 Nd2 96.35(10) . 2_676 ?
C23 O5 Nd1 110.6(3) . . ?
C23 O5 Nd2 110.1(3) . 2_676 ?
Nd1 O6 Nd2 107.51(13) . . ?
C31 O6 Nd1 117.1(3) . . ?
C31 O6 Nd2 133.3(3) . . ?
C33 O7 Nd1 129.2(4) . . ?
C41 O8 Nd2 136.1(4) . . ?
C43 O9 Nd2 136.1(3) . . ?
C51 O10 Nd2 133.8(4) . . ?
C53 O11 Nd2 135.3(4) . . ?
O2 C11 C12 124.2(6) . . ?
O2 C11 C0AA 115.5(6) . . ?
C12 C11 C0AA 120.3(6) . . ?
C11 C12 C13 125.6(5) . . ?
O3 C13 C12 123.8(5) . . ?
O3 C13 C111 117.0(7) . . ?
C12 C13 C111 119.2(7) . . ?
O4 C21 C22 121.7(4) . . ?
O4 C21 C211 117.4(4) . . ?
C22 C21 C211 120.8(4) . . ?
C23 C22 C21 123.9(4) . . ?
O5 C23 C22 123.6(4) . . ?
O5 C23 C221 116.7(5) . . ?
C22 C23 C221 119.7(5) . . ?
O6 C31 C32 120.9(5) . . ?
O6 C31 C311 114.1(6) . . ?
C32 C31 C311 124.9(6) . . ?
C31 C32 C33 124.9(5) . . ?
O7 C33 C32 124.1(6) . . ?
O7 C33 C321 117.5(6) . . ?
C32 C33 C321 118.3(6) . . ?
O8 C41 C42 125.1(5) . . ?
O8 C41 C411 114.6(5) . . ?
C42 C41 C411 120.3(5) . . ?
C41 C42 C43 125.5(5) . . ?
O9 C43 C42 123.4(5) . . ?
O9 C43 C421 117.0(5) . . ?
C42 C43 C421 119.5(5) . . ?
O10 C51 C52 124.6(6) . . ?
O10 C51 C511 115.0(6) . . ?
C52 C51 C511 120.4(6) . . ?
C51 C52 C53 124.8(6) . . ?
O11 C53 C52 123.7(6) . . ?
O11 C53 C521 113.4(6) . . ?
O11 C53 C531 119.3(7) . . ?
C52 C53 C521 121.3(6) . . ?
C52 C53 C531 116.0(7) . . ?
C1AA C0AA C11 119.9(6) . . ?
C1AA C0AA C5AA 118.7(7) . . ?
C5AA C0AA C11 121.5(7) . . ?
C0AA C1AA C2AA 120.5(8) . . ?
C3AA C2AA C1AA 120.3(10) . . ?
C4AA C3AA C2AA 119.9(9) . . ?
C3AA C4AA C5AA 121.0(8) . . ?
C0AA C5AA C4AA 119.6(9) . . ?
C212 C211 C21 118.5(5) . . ?
C216 C211 C21 123.1(5) . . ?
C216 C211 C212 118.4(5) . . ?
C213 C212 C211 120.3(5) . . ?
C214 C213 C212 120.3(6) . . ?
C213 C214 C215 120.2(6) . . ?
C214 C215 C216 119.8(6) . . ?
C211 C216 C215 121.0(6) . . ?
C222 C221 C23 125.1(5) . . ?
C222 C221 C226 115.1(6) . . ?
C226 C221 C23 119.4(5) . . ?
C221 C222 C223 123.0(7) . . ?
C224 C223 C222 121.9(7) . . ?
C223 C224 C225 118.9(7) . . ?
C224 C225 C226 119.8(8) . . ?
C225 C226 C221 120.7(8) . . ?
C312 C311 C31 120.2(8) . . ?
C316 C311 C31 124.0(7) . . ?
C316 C311 C312 115.8(8) . . ?
C313 C312 C311 119.9(11) . . ?
C314 C313 C312 119.7(11) . . ?
C313 C314 C315 122.3(10) . . ?
C314 C315 C316 117.0(11) . . ?
C311 C316 C315 125.3(9) . . ?
C322 C321 C33 120.0(6) . . ?
C322 C321 C326 121.1(7) . . ?
C326 C321 C33 118.9(7) . . ?
C321 C322 C323 118.9(7) . . ?
C324 C323 C322 119.3(8) . . ?
C325 C324 C323 121.7(8) . . ?
C324 C325 C326 119.8(9) . . ?
C325 C326 C321 119.3(9) . . ?
C412 C411 C41 121.6(5) . . ?
C416 C411 C41 119.8(5) . . ?
C416 C411 C412 118.4(6) . . ?
C413 C412 C411 120.0(6) . . ?
C412 C413 C414 120.3(6) . . ?
C415 C414 C413 119.5(6) . . ?
C414 C415 C416 120.2(6) . . ?
C411 C416 C415 121.5(6) . . ?
C422 C421 C43 118.9(5) . . ?
C422 C421 C426 118.1(6) . . ?
C426 C421 C43 123.0(6) . . ?
C421 C422 C423 121.5(6) . . ?
C424 C423 C422 119.5(7) . . ?
C423 C424 C425 119.8(7) . . ?
C426 C425 C424 120.5(7) . . ?
C425 C426 C421 120.6(7) . . ?
C512 C511 C51 122.8(7) . . ?
C512 C511 C516 118.0(7) . . ?
C516 C511 C51 119.2(6) . . ?
C511 C512 C513 120.8(8) . . ?
C514 C513 C512 120.4(8) . . ?
C513 C514 C515 120.0(8) . . ?
C514 C515 C516 119.5(9) . . ?
C511 C516 C515 121.3(8) . . ?
C522 C521 C53 115.2(6) . . ?
C522 C521 C526 120.0 . . ?
C526 C521 C53 124.7(6) . . ?
C523 C522 C521 120.0 . . ?
C522 C523 C524 120.0 . . ?
C525 C524 C523 120.0 . . ?
C524 C525 C526 120.0 . . ?
C525 C526 C521 120.0 . . ?
C536 C531 C53 112.4(8) . . ?
C536 C531 C532 120.0 . . ?
C532 C531 C53 127.3(8) . . ?
C535 C536 C531 120.0 . . ?
C536 C535 C534 120.0 . . ?
C533 C534 C535 120.0 . . ?
C532 C533 C534 120.0 . . ?
C533 C532 C531 120.0 . . ?
C2S C1S C7S 121.1 . . ?
C2S C1S C6S 118.0 . . ?
C6S C1S C7S 120.9 . . ?
C3S C2S C1S 121.6 . . ?
C2S C3S C4S 119.6 . . ?
C5S C4S C3S 119.7 . . ?
C6S C5S C4S 120.4 . . ?
C5S C6S C1S 120.8 . . ?
C112 C111 C13 123.9(10) . . ?
C116 C111 C13 119.8(7) . . ?
C116 C111 C112 116.1(8) . . ?
C111 C112 C113 120.7(12) . . ?
C114 C113 C112 122.3(11) . . ?
C113 C114 C115 120.3(10) . . ?
C114 C115 C116 119.3(12) . . ?
C111 C116 C115 120.9(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_ts209_3b_2
_database_code_depnum_ccdc_archive 'CCDC 1911027'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C63 H50 Dy K O9)'
_chemical_formula_sum            'C126 H100 Dy2 K2 O18'
_chemical_formula_weight         2305.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

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

_cell_length_a                   28.8124(5)
_cell_length_b                   28.9292(5)
_cell_length_c                   26.2157(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.6080(10)
_cell_angle_gamma                90
_cell_volume                     21144.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0753 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.7206. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             9360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            136904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.762
_diffrn_reflns_theta_min         1.014
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23488
_reflns_number_total             27414
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1341
_refine_ls_number_reflns         27414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+46.7923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C32(H32), C42(H42), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C212(H212), C213(H213), C214(H214), C215(H215), C216(H216),
 C222(H222), C223(H223), C224(H224), C225(H225), C226(H226), C312(H312),
 C313(H313), C314(H314), C315(H315), C316(H316), C322(H322), C323(H323),
 C324(H324), C325(H325), C326(H326), C412(H412), C413(H413), C414(H414),
 C415(H415), C416(H416), C422(H422), C423(H423), C424(H424), C425(H425),
 C426(H426), C52(H52), C62(H62), C72(H72), C82(H82), C512(H512), C513(H513),
 C514(H514), C515(H515), C516(H516), C522(H522), C523(H523), C524(H524),
 C525(H525), C526(H526), C612(H612), C613(H613), C614(H614), C615(H615),
 C616(H616), C622(H622), C623(H623), C624(H624), C625(H625), C626(H626),
 C712(H712), C713(H713), C714(H714), C715(H715), C716(H716), C722(H722),
 C723(H723), C724(H724), C725(H725), C726(H726), C812(H812), C813(H813),
 C814(H814), C815(H815), C816(H816), C822(H822), C823(H823), C824(H824),
 C825(H825), C826(H826)
2.b Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C97(H97A,H97B,
 H97C)
;
_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
Dy1 Dy 0.62364(2) 0.55843(2) 0.76143(2) 0.01555(3) Uani 1 1 d . . . . .
K1 K 0.500000 0.48223(2) 0.750000 0.02191(13) Uani 1 2 d S T P . .
K2 K 0.500000 0.62833(2) 0.750000 0.02281(13) Uani 1 2 d S T P . .
O1 O 0.68696(5) 0.57499(5) 0.83223(6) 0.0222(3) Uani 1 1 d . . . . .
O2 O 0.66447(5) 0.49024(5) 0.79122(6) 0.0259(3) Uani 1 1 d . . . . .
O3 O 0.66152(5) 0.54536(5) 0.69414(6) 0.0217(3) Uani 1 1 d . . . . .
O4 O 0.65097(5) 0.63012(5) 0.73690(6) 0.0230(3) Uani 1 1 d . . . . .
O5 O 0.57645(5) 0.49912(5) 0.70767(5) 0.0204(3) Uani 1 1 d . . . . .
O6 O 0.55777(5) 0.58926(5) 0.70053(6) 0.0224(3) Uani 1 1 d . . . . .
O7 O 0.57716(6) 0.52226(5) 0.81243(6) 0.0234(3) Uani 1 1 d . . . . .
O8 O 0.59264(5) 0.61470(5) 0.81228(6) 0.0217(3) Uani 1 1 d . . . . .
O9 O 0.500000 0.71546(8) 0.750000 0.0495(7) Uani 1 2 d S T P . .
O10 O 0.500000 0.39361(9) 0.750000 0.0633(9) Uani 1 2 d S T P . .
C11 C 0.71232(7) 0.55352(7) 0.87162(8) 0.0198(4) Uani 1 1 d . . . . .
C12 C 0.71475(8) 0.50522(7) 0.87561(9) 0.0240(4) Uani 1 1 d . . . . .
H12 H 0.733046 0.491659 0.907341 0.029 Uiso 1 1 calc R . . . .
C13 C 0.69100(7) 0.47613(7) 0.83422(8) 0.0213(4) Uani 1 1 d . . . . .
C21 C 0.65901(7) 0.64543(7) 0.69486(8) 0.0216(4) Uani 1 1 d . . . . .
C22 C 0.66477(8) 0.61755(7) 0.65308(8) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.668353 0.632329 0.621937 0.028 Uiso 1 1 calc R . . . .
C23 C 0.66551(7) 0.56929(8) 0.65472(8) 0.0220(4) Uani 1 1 d . . . . .
C31 C 0.56845(7) 0.50001(7) 0.65781(8) 0.0176(4) Uani 1 1 d . . . . .
C32 C 0.55340(7) 0.54023(7) 0.62756(8) 0.0192(4) Uani 1 1 d . . . . .
H32 H 0.547221 0.538355 0.590268 0.023 Uiso 1 1 calc R . . . .
C33 C 0.54727(7) 0.58262(7) 0.65047(8) 0.0182(4) Uani 1 1 d . . . . .
C41 C 0.58140(7) 0.52808(7) 0.86158(8) 0.0182(4) Uani 1 1 d . . . . .
C42 C 0.59548(8) 0.56972(7) 0.88820(8) 0.0208(4) Uani 1 1 d . . . . .
H42 H 0.602314 0.569926 0.925593 0.025 Uiso 1 1 calc R . . . .
C43 C 0.59995(7) 0.61128(7) 0.86194(8) 0.0194(4) Uani 1 1 d . . . . .
C91 C 0.500000 0.75703(11) 0.750000 0.0307(7) Uani 1 2 d S T P . .
C92 C 0.45556(10) 0.78340(9) 0.75013(12) 0.0411(6) Uani 1 1 d . . . . .
H92A H 0.442020 0.796435 0.715019 0.062 Uiso 1 1 calc GR . . . .
H92B H 0.463346 0.808464 0.776029 0.062 Uiso 1 1 calc GR . . . .
H92C H 0.432097 0.762624 0.759418 0.062 Uiso 1 1 calc GR . . . .
C93 C 0.500000 0.35212(12) 0.750000 0.0469(11) Uani 1 2 d S T P . .
C94 C 0.54601(15) 0.32584(11) 0.76090(15) 0.0675(10) Uani 1 1 d . . . . .
H94A H 0.547775 0.308393 0.729400 0.101 Uiso 1 1 calc GR . . . .
H94B H 0.547484 0.304393 0.790203 0.101 Uiso 1 1 calc GR . . . .
H94C H 0.573008 0.347469 0.770259 0.101 Uiso 1 1 calc GR . . . .
C111 C 0.74136(7) 0.58366(7) 0.91484(8) 0.0227(4) Uani 1 1 d . . . . .
C112 C 0.73940(10) 0.63121(8) 0.90688(10) 0.0350(6) Uani 1 1 d . . . . .
H112 H 0.720826 0.643545 0.874566 0.042 Uiso 1 1 calc R . . . .
C113 C 0.76442(12) 0.66071(10) 0.94589(11) 0.0488(8) Uani 1 1 d . . . . .
H113 H 0.762876 0.693170 0.940237 0.059 Uiso 1 1 calc R . . . .
C114 C 0.79160(11) 0.64308(10) 0.99297(11) 0.0491(8) Uani 1 1 d . . . . .
H114 H 0.808777 0.663421 1.019532 0.059 Uiso 1 1 calc R . . . .
C115 C 0.79381(10) 0.59618(10) 1.00141(10) 0.0429(7) Uani 1 1 d . . . . .
H115 H 0.812430 0.584109 1.033844 0.051 Uiso 1 1 calc R . . . .
C116 C 0.76884(9) 0.56646(9) 0.96256(9) 0.0319(5) Uani 1 1 d . . . . .
H116 H 0.770509 0.534048 0.968559 0.038 Uiso 1 1 calc R . . . .
C121 C 0.69808(8) 0.42461(7) 0.83858(9) 0.0244(4) Uani 1 1 d . . . . .
C122 C 0.71799(11) 0.40215(9) 0.88563(12) 0.0470(7) Uani 1 1 d . . . . .
H122 H 0.728274 0.419456 0.917270 0.056 Uiso 1 1 calc R . . . .
C123 C 0.72298(13) 0.35420(10) 0.88674(15) 0.0678(11) Uani 1 1 d . . . . .
H123 H 0.736363 0.338976 0.919234 0.081 Uiso 1 1 calc R . . . .
C124 C 0.70870(11) 0.32882(9) 0.84122(14) 0.0515(8) Uani 1 1 d . . . . .
H124 H 0.713099 0.296256 0.842073 0.062 Uiso 1 1 calc R . . . .
C125 C 0.68819(11) 0.35046(9) 0.79476(12) 0.0458(7) Uani 1 1 d . . . . .
H125 H 0.677618 0.332888 0.763350 0.055 Uiso 1 1 calc R . . . .
C126 C 0.68277(10) 0.39827(8) 0.79341(10) 0.0366(6) Uani 1 1 d . . . . .
H126 H 0.668311 0.413065 0.760940 0.044 Uiso 1 1 calc R . . . .
C211 C 0.66301(8) 0.69719(7) 0.69078(9) 0.0249(4) Uani 1 1 d . . . . .
C212 C 0.66360(9) 0.72386(8) 0.73485(10) 0.0326(5) Uani 1 1 d . . . . .
H212 H 0.661642 0.709277 0.766710 0.039 Uiso 1 1 calc R . . . .
C213 C 0.66703(10) 0.77180(9) 0.73293(12) 0.0423(6) Uani 1 1 d . . . . .
H213 H 0.667802 0.789660 0.763539 0.051 Uiso 1 1 calc R . . . .
C214 C 0.66932(11) 0.79346(9) 0.68675(13) 0.0486(7) Uani 1 1 d . . . . .
H214 H 0.671694 0.826169 0.685456 0.058 Uiso 1 1 calc R . . . .
C215 C 0.66814(14) 0.76752(10) 0.64289(14) 0.0615(9) Uani 1 1 d . . . . .
H215 H 0.669185 0.782345 0.610865 0.074 Uiso 1 1 calc R . . . .
C216 C 0.66543(12) 0.71950(10) 0.64477(12) 0.0497(8) Uani 1 1 d . . . . .
H216 H 0.665241 0.701857 0.614151 0.060 Uiso 1 1 calc R . . . .
C221 C 0.67214(7) 0.54286(8) 0.60761(9) 0.0250(4) Uani 1 1 d . . . . .
C222 C 0.65927(9) 0.56118(9) 0.55692(10) 0.0327(5) Uani 1 1 d . . . . .
H222 H 0.647129 0.591812 0.551663 0.039 Uiso 1 1 calc R . . . .
C223 C 0.66396(9) 0.53524(11) 0.51390(10) 0.0412(7) Uani 1 1 d . . . . .
H223 H 0.654882 0.548058 0.479453 0.049 Uiso 1 1 calc R . . . .
C224 C 0.68187(9) 0.49071(11) 0.52133(11) 0.0448(7) Uani 1 1 d . . . . .
H224 H 0.685078 0.472897 0.491964 0.054 Uiso 1 1 calc R . . . .
C225 C 0.69504(9) 0.47220(10) 0.57131(12) 0.0412(6) Uani 1 1 d . . . . .
H225 H 0.707719 0.441750 0.576368 0.049 Uiso 1 1 calc R . . . .
C226 C 0.68989(8) 0.49785(9) 0.61440(10) 0.0329(5) Uani 1 1 d . . . . .
H226 H 0.698525 0.484622 0.648668 0.039 Uiso 1 1 calc R . . . .
C311 C 0.57557(7) 0.45534(7) 0.63191(8) 0.0202(4) Uani 1 1 d . . . . .
C312 C 0.58081(10) 0.41498(8) 0.66189(9) 0.0331(5) Uani 1 1 d . . . . .
H312 H 0.577435 0.416039 0.696998 0.040 Uiso 1 1 calc R . . . .
C313 C 0.59092(11) 0.37326(8) 0.64085(11) 0.0419(7) Uani 1 1 d . . . . .
H313 H 0.594150 0.345926 0.661533 0.050 Uiso 1 1 calc R . . . .
C314 C 0.59628(9) 0.37127(8) 0.59017(10) 0.0350(6) Uani 1 1 d . . . . .
H314 H 0.603644 0.342743 0.576063 0.042 Uiso 1 1 calc R . . . .
C315 C 0.59090(8) 0.41096(8) 0.55994(9) 0.0292(5) Uani 1 1 d . . . . .
H315 H 0.594334 0.409606 0.524870 0.035 Uiso 1 1 calc R . . . .
C316 C 0.58049(8) 0.45282(7) 0.58050(8) 0.0230(4) Uani 1 1 d . . . . .
H316 H 0.576706 0.479907 0.559359 0.028 Uiso 1 1 calc R . . . .
C321 C 0.52869(7) 0.62435(7) 0.61795(8) 0.0187(4) Uani 1 1 d . . . . .
C322 C 0.53792(8) 0.66757(7) 0.64195(9) 0.0247(4) Uani 1 1 d . . . . .
H322 H 0.556101 0.669701 0.677545 0.030 Uiso 1 1 calc R . . . .
C323 C 0.52074(9) 0.70743(8) 0.61423(10) 0.0326(5) Uani 1 1 d . . . . .
H323 H 0.527243 0.736702 0.630942 0.039 Uiso 1 1 calc R . . . .
C324 C 0.49419(9) 0.70485(8) 0.56241(10) 0.0309(5) Uani 1 1 d . . . . .
H324 H 0.482130 0.732194 0.543634 0.037 Uiso 1 1 calc R . . . .
C325 C 0.48531(8) 0.66216(8) 0.53808(9) 0.0271(5) Uani 1 1 d . . . . .
H325 H 0.467277 0.660265 0.502412 0.032 Uiso 1 1 calc R . . . .
C326 C 0.50258(8) 0.62211(7) 0.56543(8) 0.0217(4) Uani 1 1 d . . . . .
H326 H 0.496567 0.592991 0.548283 0.026 Uiso 1 1 calc R . . . .
C411 C 0.57015(7) 0.48689(7) 0.89099(8) 0.0200(4) Uani 1 1 d . . . . .
C412 C 0.57584(9) 0.44283(7) 0.87201(9) 0.0283(5) Uani 1 1 d . . . . .
H412 H 0.587118 0.439312 0.841160 0.034 Uiso 1 1 calc R . . . .
C413 C 0.56509(10) 0.40400(8) 0.89808(11) 0.0375(6) Uani 1 1 d . . . . .
H413 H 0.569643 0.374017 0.885383 0.045 Uiso 1 1 calc R . . . .
C414 C 0.54780(10) 0.40884(8) 0.94236(10) 0.0358(6) Uani 1 1 d . . . . .
H414 H 0.539939 0.382237 0.959712 0.043 Uiso 1 1 calc R . . . .
C415 C 0.54193(9) 0.45246(8) 0.96142(9) 0.0288(5) Uani 1 1 d . . . . .
H415 H 0.529955 0.455764 0.991829 0.035 Uiso 1 1 calc R . . . .
C416 C 0.55345(8) 0.49128(7) 0.93634(8) 0.0227(4) Uani 1 1 d . . . . .
H416 H 0.549980 0.521117 0.950064 0.027 Uiso 1 1 calc R . . . .
C421 C 0.61237(8) 0.65475(7) 0.89368(9) 0.0242(4) Uani 1 1 d . . . . .
C422 C 0.63508(9) 0.65411(9) 0.94720(9) 0.0335(5) Uani 1 1 d . . . . .
H422 H 0.643290 0.625399 0.964734 0.040 Uiso 1 1 calc R . . . .
C423 C 0.64585(11) 0.69518(10) 0.97523(11) 0.0472(7) Uani 1 1 d . . . . .
H423 H 0.661775 0.694486 1.011675 0.057 Uiso 1 1 calc R . . . .
C424 C 0.63342(12) 0.73686(10) 0.95012(14) 0.0568(9) Uani 1 1 d . . . . .
H424 H 0.640066 0.764883 0.969475 0.068 Uiso 1 1 calc R . . . .
C425 C 0.61154(13) 0.73799(10) 0.89737(14) 0.0568(9) Uani 1 1 d . . . . .
H425 H 0.603089 0.766825 0.880200 0.068 Uiso 1 1 calc R . . . .
C426 C 0.60159(10) 0.69711(8) 0.86875(11) 0.0387(6) Uani 1 1 d . . . . .
H426 H 0.587334 0.698215 0.831909 0.046 Uiso 1 1 calc R . . . .
Dy2 Dy 0.500000 0.17304(2) 0.750000 0.01588(3) Uani 1 2 d S T P . .
Dy3 Dy 0.500000 -0.07053(2) 0.750000 0.01701(3) Uani 1 2 d S T P . .
K3 K 0.42652(2) 0.05155(2) 0.75039(2) 0.02304(9) Uani 1 1 d . . . . .
O11 O 0.56252(5) 0.20885(5) 0.72300(6) 0.0247(3) Uani 1 1 d . . . . .
O12 O 0.46754(5) 0.22170(5) 0.67980(6) 0.0231(3) Uani 1 1 d . . . . .
O13 O 0.47675(5) 0.11927(5) 0.80623(6) 0.0236(3) Uani 1 1 d . . . . .
O14 O 0.56872(5) 0.13331(5) 0.80298(6) 0.0219(3) Uani 1 1 d . . . . .
O15 O 0.45401(5) -0.03087(5) 0.80166(6) 0.0220(3) Uani 1 1 d . . . . .
O16 O 0.54558(6) -0.01475(5) 0.80528(6) 0.0255(3) Uani 1 1 d . . . . .
O17 O 0.57749(5) -0.10249(5) 0.77395(6) 0.0264(3) Uani 1 1 d . . . . .
O18 O 0.50424(5) -0.12129(5) 0.81971(6) 0.0235(3) Uani 1 1 d . . . . .
O19 O 0.33863(7) 0.06125(8) 0.75128(9) 0.0533(6) Uani 1 1 d . . . . .
C51 C 0.56722(8) 0.22741(7) 0.68118(8) 0.0208(4) Uani 1 1 d . . . . .
C52 C 0.52891(8) 0.24298(7) 0.64017(9) 0.0249(4) Uani 1 1 d . . . . .
H52 H 0.535998 0.256126 0.609792 0.030 Uiso 1 1 calc R . . . .
C53 C 0.48098(8) 0.24004(7) 0.64193(8) 0.0205(4) Uani 1 1 d . . . . .
C61 C 0.49489(8) 0.11251(7) 0.85533(8) 0.0201(4) Uani 1 1 d . . . . .
C62 C 0.54315(8) 0.12009(7) 0.88046(8) 0.0230(4) Uani 1 1 d . . . . .
H62 H 0.552909 0.118255 0.917831 0.028 Uiso 1 1 calc R . . . .
C63 C 0.57790(8) 0.13030(7) 0.85290(8) 0.0213(4) Uani 1 1 d . . . . .
C71 C 0.46779(8) -0.03388(7) 0.85154(8) 0.0198(4) Uani 1 1 d . . . . .
C72 C 0.51568(8) -0.02594(7) 0.88019(8) 0.0212(4) Uani 1 1 d . . . . .
H72 H 0.523613 -0.028404 0.917530 0.025 Uiso 1 1 calc R . . . .
C73 C 0.55177(7) -0.01458(7) 0.85527(8) 0.0196(4) Uani 1 1 d . . . . .
C81 C 0.60381(8) -0.11839(7) 0.81628(9) 0.0227(4) Uani 1 1 d . . . . .
C82 C 0.58678(8) -0.13205(7) 0.85970(9) 0.0257(5) Uani 1 1 d . . . . .
H82 H 0.609456 -0.140919 0.891210 0.031 Uiso 1 1 calc R . . . .
C83 C 0.53824(8) -0.13321(7) 0.85875(8) 0.0231(4) Uani 1 1 d . . . . .
C95 C 0.29987(9) 0.06291(9) 0.76080(10) 0.0342(6) Uani 1 1 d . . . . .
C96 C 0.27685(10) 0.10766(10) 0.76819(13) 0.0473(7) Uani 1 1 d . . . . .
H96A H 0.301014 0.132268 0.774597 0.071 Uiso 1 1 calc GR . . . .
H96B H 0.262768 0.105295 0.798434 0.071 Uiso 1 1 calc GR . . . .
H96C H 0.251638 0.114877 0.736404 0.071 Uiso 1 1 calc GR . . . .
C97 C 0.27294(10) 0.01985(10) 0.76537(13) 0.0471(7) Uani 1 1 d . . . . .
H97A H 0.288931 -0.006609 0.753811 0.071 Uiso 1 1 calc GR . . . .
H97B H 0.240131 0.022401 0.743147 0.071 Uiso 1 1 calc GR . . . .
H97C H 0.272009 0.015399 0.802157 0.071 Uiso 1 1 calc GR . . . .
C511 C 0.61795(8) 0.23416(7) 0.67734(9) 0.0241(4) Uani 1 1 d . . . . .
C512 C 0.62951(9) 0.24117(10) 0.62944(11) 0.0383(6) Uani 1 1 d . . . . .
H512 H 0.604842 0.242329 0.597639 0.046 Uiso 1 1 calc R . . . .
C513 C 0.67721(10) 0.24649(12) 0.62820(13) 0.0520(8) Uani 1 1 d . . . . .
H513 H 0.684981 0.251250 0.595469 0.062 Uiso 1 1 calc R . . . .
C514 C 0.71324(10) 0.24489(10) 0.67410(13) 0.0457(7) Uani 1 1 d . . . . .
H514 H 0.745721 0.248608 0.672955 0.055 Uiso 1 1 calc R . . . .
C515 C 0.70215(9) 0.23789(9) 0.72170(12) 0.0401(6) Uani 1 1 d . . . . .
H515 H 0.726967 0.236970 0.753386 0.048 Uiso 1 1 calc R . . . .
C516 C 0.65482(8) 0.23222(8) 0.72328(10) 0.0313(5) Uani 1 1 d . . . . .
H516 H 0.647419 0.226928 0.756122 0.038 Uiso 1 1 calc R . . . .
C521 C 0.44145(8) 0.25926(7) 0.59798(9) 0.0237(4) Uani 1 1 d . . . . .
C522 C 0.39485(9) 0.25760(10) 0.60364(10) 0.0387(6) Uani 1 1 d . . . . .
H522 H 0.388934 0.245727 0.635197 0.046 Uiso 1 1 calc R . . . .
C523 C 0.35699(10) 0.27310(12) 0.56367(12) 0.0534(8) Uani 1 1 d . . . . .
H523 H 0.325238 0.271888 0.567944 0.064 Uiso 1 1 calc R . . . .
C524 C 0.36518(11) 0.29041(11) 0.51739(11) 0.0476(7) Uani 1 1 d . . . . .
H524 H 0.339053 0.300833 0.489931 0.057 Uiso 1 1 calc R . . . .
C525 C 0.41107(10) 0.29246(9) 0.51131(10) 0.0381(6) Uani 1 1 d . . . . .
H525 H 0.416718 0.304282 0.479611 0.046 Uiso 1 1 calc R . . . .
C526 C 0.44923(9) 0.27727(8) 0.55148(9) 0.0291(5) Uani 1 1 d . . . . .
H526 H 0.480966 0.279150 0.547260 0.035 Uiso 1 1 calc R . . . .
C611 C 0.46087(8) 0.09540(7) 0.88592(8) 0.0213(4) Uani 1 1 d . . . . .
C612 C 0.47593(9) 0.06814(7) 0.93094(8) 0.0240(4) Uani 1 1 d . . . . .
H612 H 0.508981 0.060971 0.944004 0.029 Uiso 1 1 calc R . . . .
C613 C 0.44294(9) 0.05151(8) 0.95663(9) 0.0304(5) Uani 1 1 d . . . . .
H613 H 0.453414 0.032343 0.986772 0.037 Uiso 1 1 calc R . . . .
C614 C 0.39493(10) 0.06247(9) 0.93893(10) 0.0378(6) Uani 1 1 d . . . . .
H614 H 0.372489 0.051121 0.956928 0.045 Uiso 1 1 calc R . . . .
C615 C 0.37967(9) 0.09017(10) 0.89469(11) 0.0379(6) Uani 1 1 d . . . . .
H615 H 0.346748 0.098240 0.882758 0.045 Uiso 1 1 calc R . . . .
C616 C 0.41225(8) 0.10618(8) 0.86772(9) 0.0289(5) Uani 1 1 d . . . . .
H616 H 0.401451 0.124456 0.836905 0.035 Uiso 1 1 calc R . . . .
C621 C 0.62925(8) 0.13727(8) 0.88243(10) 0.0298(5) Uani 1 1 d . . . . .
C622 C 0.66433(10) 0.13617(12) 0.85520(14) 0.0553(9) Uani 1 1 d . . . . .
H622 H 0.655733 0.130904 0.818239 0.066 Uiso 1 1 calc R . . . .
C623 C 0.71203(12) 0.14269(17) 0.88124(19) 0.0875(15) Uani 1 1 d . . . . .
H623 H 0.735957 0.141558 0.862095 0.105 Uiso 1 1 calc R . . . .
C624 C 0.72490(12) 0.15074(15) 0.93433(18) 0.0806(13) Uani 1 1 d . . . . .
H624 H 0.757726 0.154725 0.952091 0.097 Uiso 1 1 calc R . . . .
C625 C 0.69070(13) 0.15304(13) 0.96169(14) 0.0674(11) Uani 1 1 d . . . . .
H625 H 0.699686 0.159247 0.998459 0.081 Uiso 1 1 calc R . . . .
C626 C 0.64268(10) 0.14639(11) 0.93629(11) 0.0474(7) Uani 1 1 d . . . . .
H626 H 0.618983 0.148059 0.955697 0.057 Uiso 1 1 calc R . . . .
C711 C 0.43006(8) -0.04712(7) 0.87885(8) 0.0219(4) Uani 1 1 d . . . . .
C712 C 0.44058(9) -0.06612(7) 0.92922(9) 0.0261(5) Uani 1 1 d . . . . .
H712 H 0.472922 -0.067702 0.949445 0.031 Uiso 1 1 calc R . . . .
C713 C 0.40425(9) -0.08269(8) 0.95001(10) 0.0324(5) Uani 1 1 d . . . . .
H713 H 0.411919 -0.095707 0.984384 0.039 Uiso 1 1 calc R . . . .
C714 C 0.35708(10) -0.08057(9) 0.92152(10) 0.0376(6) Uani 1 1 d . . . . .
H714 H 0.332418 -0.092845 0.935705 0.045 Uiso 1 1 calc R . . . .
C715 C 0.34590(10) -0.06037(10) 0.87197(11) 0.0414(6) Uani 1 1 d . . . . .
H715 H 0.313373 -0.057844 0.852518 0.050 Uiso 1 1 calc R . . . .
C716 C 0.38220(9) -0.04386(9) 0.85080(10) 0.0329(5) Uani 1 1 d . . . . .
H716 H 0.374336 -0.030158 0.816769 0.039 Uiso 1 1 calc R . . . .
C721 C 0.60128(8) -0.00197(7) 0.88595(8) 0.0214(4) Uani 1 1 d . . . . .
C722 C 0.61245(8) 0.01282(8) 0.93803(9) 0.0258(5) Uani 1 1 d . . . . .
H722 H 0.588178 0.013961 0.956700 0.031 Uiso 1 1 calc R . . . .
C723 C 0.65904(9) 0.02594(9) 0.96286(10) 0.0339(5) Uani 1 1 d . . . . .
H723 H 0.666450 0.036117 0.998456 0.041 Uiso 1 1 calc R . . . .
C724 C 0.69464(9) 0.02429(9) 0.93619(11) 0.0392(6) Uani 1 1 d . . . . .
H724 H 0.726302 0.033870 0.953171 0.047 Uiso 1 1 calc R . . . .
C725 C 0.68408(9) 0.00863(10) 0.88459(11) 0.0387(6) Uani 1 1 d . . . . .
H725 H 0.708631 0.006847 0.866348 0.046 Uiso 1 1 calc R . . . .
C726 C 0.63785(8) -0.00436(8) 0.85977(9) 0.0294(5) Uani 1 1 d . . . . .
H726 H 0.630777 -0.015072 0.824392 0.035 Uiso 1 1 calc R . . . .
C811 C 0.65651(8) -0.12249(7) 0.81897(9) 0.0269(5) Uani 1 1 d . . . . .
C812 C 0.68942(10) -0.14341(11) 0.86029(11) 0.0444(7) Uani 1 1 d . . . . .
H812 H 0.678837 -0.156694 0.888524 0.053 Uiso 1 1 calc R . . . .
C813 C 0.73772(11) -0.14517(13) 0.86085(13) 0.0582(9) Uani 1 1 d . . . . .
H813 H 0.759872 -0.159316 0.889670 0.070 Uiso 1 1 calc R . . . .
C814 C 0.75371(10) -0.12677(11) 0.82036(14) 0.0536(8) Uani 1 1 d . . . . .
H814 H 0.786829 -0.127732 0.821110 0.064 Uiso 1 1 calc R . . . .
C815 C 0.72130(11) -0.10686(11) 0.77858(15) 0.0575(9) Uani 1 1 d . . . . .
H815 H 0.732011 -0.094581 0.749931 0.069 Uiso 1 1 calc R . . . .
C816 C 0.67311(10) -0.10453(9) 0.77789(12) 0.0431(7) Uani 1 1 d . . . . .
H816 H 0.651163 -0.090433 0.748863 0.052 Uiso 1 1 calc R . . . .
C821 C 0.52345(9) -0.15096(7) 0.90631(9) 0.0265(5) Uani 1 1 d . . . . .
C822 C 0.47710(10) -0.16735(8) 0.90048(10) 0.0335(5) Uani 1 1 d . . . . .
H822 H 0.455484 -0.167996 0.866485 0.040 Uiso 1 1 calc R . . . .
C823 C 0.46195(12) -0.18286(8) 0.94396(12) 0.0438(7) Uani 1 1 d . . . . .
H823 H 0.430424 -0.194706 0.939488 0.053 Uiso 1 1 calc R . . . .
C824 C 0.49308(13) -0.18094(8) 0.99375(11) 0.0480(8) Uani 1 1 d . . . . .
H824 H 0.482678 -0.190939 1.023563 0.058 Uiso 1 1 calc R . . . .
C825 C 0.53892(12) -0.16460(8) 1.00006(10) 0.0428(7) Uani 1 1 d . . . . .
H825 H 0.560138 -0.163357 1.034268 0.051 Uiso 1 1 calc R . . . .
C826 C 0.55440(10) -0.14993(8) 0.95685(9) 0.0347(6) Uani 1 1 d . . . . .
H826 H 0.586318 -0.139062 0.961577 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 K1 4.1354(3) . ?
Dy1 K2 4.0411(3) . ?
Dy1 O1 2.3010(14) . ?
Dy1 O2 2.3284(14) . ?
Dy1 O3 2.3277(15) . ?
Dy1 O4 2.3644(14) . ?
Dy1 O5 2.4110(14) . ?
Dy1 O6 2.3276(14) . ?
Dy1 O7 2.3620(14) . ?
Dy1 O8 2.4136(14) . ?
K1 K2 4.2267(9) . ?
K1 O5 2.7487(14) . ?
K1 O5 2.7486(14) 2_656 ?
K1 O7 2.6696(15) . ?
K1 O7 2.6697(15) 2_656 ?
K1 O10 2.564(3) . ?
K1 C31 3.521(2) 2_656 ?
K1 C31 3.521(2) . ?
K1 C41 3.515(2) 2_656 ?
K1 C41 3.515(2) . ?
K2 O6 2.6113(15) 2_656 ?
K2 O6 2.6114(15) . ?
K2 O8 2.7834(15) 2_656 ?
K2 O8 2.7835(15) . ?
K2 O9 2.520(2) . ?
K2 C33 3.493(2) . ?
K2 C33 3.494(2) 2_656 ?
K2 C322 3.474(2) . ?
K2 C322 3.474(2) 2_656 ?
O1 C11 1.267(2) . ?
O2 C13 1.260(3) . ?
O3 C23 1.273(3) . ?
O4 C21 1.262(3) . ?
O5 C31 1.269(2) . ?
O6 C33 1.285(2) . ?
O7 C41 1.274(2) . ?
O8 C43 1.269(2) . ?
O9 C91 1.203(4) . ?
O10 C93 1.200(4) . ?
C11 C12 1.402(3) . ?
C11 C111 1.505(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.407(3) . ?
C13 C121 1.505(3) . ?
C21 C22 1.403(3) . ?
C21 C211 1.508(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(3) . ?
C23 C221 1.505(3) . ?
C31 C32 1.413(3) . ?
C31 C311 1.498(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(3) . ?
C33 C321 1.497(3) . ?
C41 C42 1.400(3) . ?
C41 C411 1.499(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.407(3) . ?
C43 C421 1.501(3) . ?
C91 C92 1.491(3) . ?
C91 C92 1.491(3) 2_656 ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.492(4) . ?
C93 C94 1.492(4) 2_656 ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C111 C112 1.390(3) . ?
C111 C116 1.393(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.386(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.382(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.373(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.387(3) . ?
C116 H116 0.9500 . ?
C121 C122 1.384(3) . ?
C121 C126 1.384(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.394(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.373(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.364(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.391(3) . ?
C126 H126 0.9500 . ?
C211 C212 1.386(3) . ?
C211 C216 1.385(3) . ?
C212 H212 0.9500 . ?
C212 C213 1.392(3) . ?
C213 H213 0.9500 . ?
C213 C214 1.379(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.366(5) . ?
C215 H215 0.9500 . ?
C215 C216 1.393(4) . ?
C216 H216 0.9500 . ?
C221 C222 1.391(3) . ?
C221 C226 1.394(3) . ?
C222 H222 0.9500 . ?
C222 C223 1.389(3) . ?
C223 H223 0.9500 . ?
C223 C224 1.383(4) . ?
C224 H224 0.9500 . ?
C224 C225 1.377(4) . ?
C225 H225 0.9500 . ?
C225 C226 1.391(3) . ?
C226 H226 0.9500 . ?
C311 C312 1.394(3) . ?
C311 C316 1.392(3) . ?
C312 H312 0.9500 . ?
C312 C313 1.388(3) . ?
C313 H313 0.9500 . ?
C313 C314 1.377(4) . ?
C314 H314 0.9500 . ?
C314 C315 1.381(3) . ?
C315 H315 0.9500 . ?
C315 C316 1.389(3) . ?
C316 H316 0.9500 . ?
C321 C322 1.395(3) . ?
C321 C326 1.394(3) . ?
C322 H322 0.9500 . ?
C322 C323 1.386(3) . ?
C323 H323 0.9500 . ?
C323 C324 1.383(3) . ?
C324 H324 0.9500 . ?
C324 C325 1.384(3) . ?
C325 H325 0.9500 . ?
C325 C326 1.387(3) . ?
C326 H326 0.9500 . ?
C411 C412 1.393(3) . ?
C411 C416 1.396(3) . ?
C412 H412 0.9500 . ?
C412 C413 1.390(3) . ?
C413 H413 0.9500 . ?
C413 C414 1.381(4) . ?
C414 H414 0.9500 . ?
C414 C415 1.383(3) . ?
C415 H415 0.9500 . ?
C415 C416 1.383(3) . ?
C416 H416 0.9500 . ?
C421 C422 1.391(3) . ?
C421 C426 1.387(3) . ?
C422 H422 0.9500 . ?
C422 C423 1.390(3) . ?
C423 H423 0.9500 . ?
C423 C424 1.377(4) . ?
C424 H424 0.9500 . ?
C424 C425 1.368(5) . ?
C425 H425 0.9500 . ?
C425 C426 1.391(4) . ?
C426 H426 0.9500 . ?
Dy2 K3 4.1045(5) . ?
Dy2 K3 4.1044(5) 2_656 ?
Dy2 O11 2.3370(14) 2_656 ?
Dy2 O11 2.3369(15) . ?
Dy2 O12 2.3184(14) . ?
Dy2 O12 2.3184(14) 2_656 ?
Dy2 O13 2.3537(14) . ?
Dy2 O13 2.3536(14) 2_656 ?
Dy2 O14 2.4049(14) . ?
Dy2 O14 2.4049(14) 2_656 ?
Dy3 K3 4.1189(5) . ?
Dy3 K3 4.1189(5) 2_656 ?
Dy3 O15 2.4106(14) . ?
Dy3 O15 2.4106(14) 2_656 ?
Dy3 O16 2.3387(14) 2_656 ?
Dy3 O16 2.3387(14) . ?
Dy3 O17 2.3510(15) . ?
Dy3 O17 2.3511(15) 2_656 ?
Dy3 O18 2.3233(14) . ?
Dy3 O18 2.3234(14) 2_656 ?
K3 K3 4.2391(9) 2_656 ?
K3 O13 2.6470(15) . ?
K3 O14 2.7690(15) 2_656 ?
K3 O15 2.7535(15) . ?
K3 O16 2.6544(15) 2_656 ?
K3 O19 2.554(2) . ?
K3 C61 3.439(2) . ?
K3 C63 3.516(2) 2_656 ?
K3 C726 3.420(2) 2_656 ?
O11 C51 1.258(2) . ?
O12 C53 1.269(2) . ?
O13 C61 1.276(2) . ?
O14 C63 1.271(2) . ?
O15 C71 1.270(2) . ?
O16 C73 1.277(2) . ?
O17 C81 1.262(3) . ?
O18 C83 1.273(3) . ?
O19 C95 1.205(3) . ?
C51 C52 1.407(3) . ?
C51 C511 1.503(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(3) . ?
C53 C521 1.507(3) . ?
C61 C62 1.398(3) . ?
C61 C611 1.498(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.406(3) . ?
C63 C621 1.500(3) . ?
C71 C72 1.413(3) . ?
C71 C711 1.495(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.400(3) . ?
C73 C721 1.495(3) . ?
C81 C82 1.405(3) . ?
C81 C811 1.507(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.393(3) . ?
C83 C821 1.506(3) . ?
C95 C96 1.489(4) . ?
C95 C97 1.488(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C511 C512 1.393(3) . ?
C511 C516 1.392(3) . ?
C512 H512 0.9500 . ?
C512 C513 1.391(4) . ?
C513 H513 0.9500 . ?
C513 C514 1.377(4) . ?
C514 H514 0.9500 . ?
C514 C515 1.379(4) . ?
C515 H515 0.9500 . ?
C515 C516 1.385(3) . ?
C516 H516 0.9500 . ?
C521 C522 1.388(3) . ?
C521 C526 1.395(3) . ?
C522 H522 0.9500 . ?
C522 C523 1.383(4) . ?
C523 H523 0.9500 . ?
C523 C524 1.387(4) . ?
C524 H524 0.9500 . ?
C524 C525 1.372(4) . ?
C525 H525 0.9500 . ?
C525 C526 1.388(3) . ?
C526 H526 0.9500 . ?
C611 C612 1.395(3) . ?
C611 C616 1.396(3) . ?
C612 H612 0.9500 . ?
C612 C613 1.383(3) . ?
C613 H613 0.9500 . ?
C613 C614 1.381(4) . ?
C614 H614 0.9500 . ?
C614 C615 1.387(4) . ?
C615 H615 0.9500 . ?
C615 C616 1.389(3) . ?
C616 H616 0.9500 . ?
C621 C622 1.377(4) . ?
C621 C626 1.392(4) . ?
C622 H622 0.9500 . ?
C622 C623 1.385(4) . ?
C623 H623 0.9500 . ?
C623 C624 1.367(6) . ?
C624 H624 0.9500 . ?
C624 C625 1.359(6) . ?
C625 H625 0.9500 . ?
C625 C626 1.389(4) . ?
C626 H626 0.9500 . ?
C711 C712 1.391(3) . ?
C711 C716 1.393(3) . ?
C712 H712 0.9500 . ?
C712 C713 1.382(3) . ?
C713 H713 0.9500 . ?
C713 C714 1.377(4) . ?
C714 H714 0.9500 . ?
C714 C715 1.386(4) . ?
C715 H715 0.9500 . ?
C715 C716 1.387(4) . ?
C716 H716 0.9500 . ?
C721 C722 1.389(3) . ?
C721 C726 1.396(3) . ?
C722 H722 0.9500 . ?
C722 C723 1.389(3) . ?
C723 H723 0.9500 . ?
C723 C724 1.380(4) . ?
C724 H724 0.9500 . ?
C724 C725 1.386(4) . ?
C725 H725 0.9500 . ?
C725 C726 1.379(3) . ?
C726 H726 0.9500 . ?
C811 C812 1.386(3) . ?
C811 C816 1.385(4) . ?
C812 H812 0.9500 . ?
C812 C813 1.389(4) . ?
C813 H813 0.9500 . ?
C813 C814 1.367(5) . ?
C814 H814 0.9500 . ?
C814 C815 1.374(5) . ?
C815 H815 0.9500 . ?
C815 C816 1.386(4) . ?
C816 H816 0.9500 . ?
C821 C822 1.389(4) . ?
C821 C826 1.398(3) . ?
C822 H822 0.9500 . ?
C822 C823 1.394(3) . ?
C823 H823 0.9500 . ?
C823 C824 1.386(4) . ?
C824 H824 0.9500 . ?
C824 C825 1.373(4) . ?
C825 H825 0.9500 . ?
C825 C826 1.385(4) . ?
C826 H826 0.9500 . ?

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
K2 Dy1 K1 62.240(11) . . ?
O1 Dy1 K1 131.51(4) . . ?
O1 Dy1 K2 117.42(4) . . ?
O1 Dy1 O2 71.04(5) . . ?
O1 Dy1 O3 102.54(5) . . ?
O1 Dy1 O4 77.65(5) . . ?
O1 Dy1 O5 146.64(5) . . ?
O1 Dy1 O6 144.78(5) . . ?
O1 Dy1 O7 94.77(5) . . ?
O1 Dy1 O8 75.09(5) . . ?
O2 Dy1 K1 85.74(4) . . ?
O2 Dy1 K2 144.11(4) . . ?
O2 Dy1 O4 131.27(5) . . ?
O2 Dy1 O5 75.87(5) . . ?
O2 Dy1 O7 75.26(6) . . ?
O2 Dy1 O8 127.75(5) . . ?
O3 Dy1 K1 114.74(4) . . ?
O3 Dy1 K2 126.74(4) . . ?
O3 Dy1 O2 79.79(5) . . ?
O3 Dy1 O4 71.60(5) . . ?
O3 Dy1 O5 75.19(5) . . ?
O3 Dy1 O7 142.96(5) . . ?
O3 Dy1 O8 146.91(5) . . ?
O4 Dy1 K1 141.98(4) . . ?
O4 Dy1 K2 83.62(4) . . ?
O4 Dy1 O5 129.99(5) . . ?
O4 Dy1 O8 75.74(5) . . ?
O5 Dy1 K1 39.62(3) . . ?
O5 Dy1 K2 87.49(4) . . ?
O5 Dy1 O8 124.77(5) . . ?
O6 Dy1 K1 67.43(4) . . ?
O6 Dy1 K2 37.48(4) . . ?
O6 Dy1 O2 144.11(5) . . ?
O6 Dy1 O3 89.97(5) . . ?
O6 Dy1 O4 75.36(5) . . ?
O6 Dy1 O5 68.26(5) . . ?
O6 Dy1 O7 94.44(5) . . ?
O6 Dy1 O8 76.66(5) . . ?
O7 Dy1 K1 37.23(3) . . ?
O7 Dy1 K2 69.42(4) . . ?
O7 Dy1 O4 144.87(5) . . ?
O7 Dy1 O5 72.48(5) . . ?
O7 Dy1 O8 69.18(5) . . ?
O8 Dy1 K1 88.14(4) . . ?
O8 Dy1 K2 42.39(3) . . ?
Dy1 K1 Dy1 115.569(14) . 2_656 ?
Dy1 K1 K2 57.784(7) 2_656 . ?
Dy1 K1 K2 57.785(7) . . ?
O5 K1 Dy1 34.01(3) 2_656 2_656 ?
O5 K1 Dy1 129.74(3) . 2_656 ?
O5 K1 Dy1 129.74(3) 2_656 . ?
O5 K1 Dy1 34.02(3) . . ?
O5 K1 K2 79.76(3) 2_656 . ?
O5 K1 K2 79.76(3) . . ?
O5 K1 O5 159.52(6) 2_656 . ?
O5 K1 C31 153.60(5) . 2_656 ?
O5 K1 C31 18.62(4) 2_656 2_656 ?
O5 K1 C31 153.60(5) 2_656 . ?
O5 K1 C31 18.62(4) . . ?
O5 K1 C41 80.47(4) 2_656 2_656 ?
O5 K1 C41 91.80(4) . 2_656 ?
O5 K1 C41 80.47(4) . . ?
O5 K1 C41 91.80(4) 2_656 . ?
O7 K1 Dy1 32.37(3) 2_656 2_656 ?
O7 K1 Dy1 32.37(3) . . ?
O7 K1 Dy1 112.46(4) 2_656 . ?
O7 K1 Dy1 112.46(4) . 2_656 ?
O7 K1 K2 64.29(3) 2_656 . ?
O7 K1 K2 64.29(3) . . ?
O7 K1 O5 107.67(4) 2_656 . ?
O7 K1 O5 62.75(4) . . ?
O7 K1 O5 62.75(4) 2_656 2_656 ?
O7 K1 O5 107.67(4) . 2_656 ?
O7 K1 O7 128.57(7) . 2_656 ?
O7 K1 C31 80.41(4) 2_656 2_656 ?
O7 K1 C31 80.41(4) . . ?
O7 K1 C31 92.28(5) . 2_656 ?
O7 K1 C31 92.28(5) 2_656 . ?
O7 K1 C41 128.62(5) 2_656 . ?
O7 K1 C41 17.91(4) . . ?
O7 K1 C41 128.62(5) . 2_656 ?
O7 K1 C41 17.91(4) 2_656 2_656 ?
O10 K1 Dy1 122.216(7) . 2_656 ?
O10 K1 Dy1 122.215(7) . . ?
O10 K1 K2 180.0 . . ?
O10 K1 O5 100.24(3) . . ?
O10 K1 O5 100.24(3) . 2_656 ?
O10 K1 O7 115.71(3) . 2_656 ?
O10 K1 O7 115.71(3) . . ?
O10 K1 C31 98.40(3) . 2_656 ?
O10 K1 C31 98.40(3) . . ?
O10 K1 C41 112.17(3) . 2_656 ?
O10 K1 C41 112.17(3) . . ?
C31 K1 Dy1 49.50(3) . . ?
C31 K1 Dy1 49.50(3) 2_656 2_656 ?
C31 K1 Dy1 119.58(3) . 2_656 ?
C31 K1 Dy1 119.58(3) 2_656 . ?
C31 K1 K2 81.60(3) . . ?
C31 K1 K2 81.60(3) 2_656 . ?
C31 K1 C31 163.20(7) . 2_656 ?
C41 K1 Dy1 49.97(3) . . ?
C41 K1 Dy1 103.94(3) 2_656 . ?
C41 K1 Dy1 49.97(3) 2_656 2_656 ?
C41 K1 Dy1 103.94(3) . 2_656 ?
C41 K1 K2 67.83(3) 2_656 . ?
C41 K1 K2 67.83(3) . . ?
C41 K1 C31 75.25(5) 2_656 . ?
C41 K1 C31 98.30(5) 2_656 2_656 ?
C41 K1 C31 98.30(5) . . ?
C41 K1 C31 75.25(5) . 2_656 ?
C41 K1 C41 135.66(7) 2_656 . ?
Dy1 K2 Dy1 119.952(15) . 2_656 ?
Dy1 K2 K1 59.977(8) 2_656 . ?
Dy1 K2 K1 59.975(8) . . ?
O6 K2 Dy1 32.84(3) 2_656 2_656 ?
O6 K2 Dy1 32.84(3) . . ?
O6 K2 Dy1 114.02(4) . 2_656 ?
O6 K2 Dy1 114.02(4) 2_656 . ?
O6 K2 K1 64.35(4) 2_656 . ?
O6 K2 K1 64.35(4) . . ?
O6 K2 O6 128.71(7) 2_656 . ?
O6 K2 O8 65.98(4) 2_656 2_656 ?
O6 K2 O8 65.98(4) . . ?
O6 K2 O8 106.53(4) 2_656 . ?
O6 K2 O8 106.53(4) . 2_656 ?
O6 K2 C33 128.65(5) . 2_656 ?
O6 K2 C33 17.79(4) 2_656 2_656 ?
O6 K2 C33 128.65(5) 2_656 . ?
O6 K2 C33 17.79(4) . . ?
O6 K2 C322 156.55(5) . 2_656 ?
O6 K2 C322 50.62(5) . . ?
O6 K2 C322 156.55(5) 2_656 . ?
O6 K2 C322 50.62(5) 2_656 2_656 ?
O8 K2 Dy1 132.04(3) . 2_656 ?
O8 K2 Dy1 35.77(3) 2_656 2_656 ?
O8 K2 Dy1 35.77(3) . . ?
O8 K2 Dy1 132.04(3) 2_656 . ?
O8 K2 K1 81.86(3) . . ?
O8 K2 K1 81.86(3) 2_656 . ?
O8 K2 O8 163.72(6) 2_656 . ?
O8 K2 C33 83.55(4) 2_656 2_656 ?
O8 K2 C33 90.29(4) 2_656 . ?
O8 K2 C33 90.29(4) . 2_656 ?
O8 K2 C33 83.55(4) . . ?
O8 K2 C322 91.16(5) . 2_656 ?
O8 K2 C322 94.15(5) . . ?
O8 K2 C322 94.15(5) 2_656 2_656 ?
O8 K2 C322 91.16(5) 2_656 . ?
O9 K2 Dy1 120.025(8) . . ?
O9 K2 Dy1 120.023(8) . 2_656 ?
O9 K2 K1 180.0 . . ?
O9 K2 O6 115.65(4) . 2_656 ?
O9 K2 O6 115.65(4) . . ?
O9 K2 O8 98.14(3) . . ?
O9 K2 O8 98.14(3) . 2_656 ?
O9 K2 C33 112.24(3) . 2_656 ?
O9 K2 C33 112.24(3) . . ?
O9 K2 C322 70.93(4) . 2_656 ?
O9 K2 C322 70.93(4) . . ?
C33 K2 Dy1 104.93(3) . 2_656 ?
C33 K2 Dy1 50.47(3) 2_656 2_656 ?
C33 K2 Dy1 104.93(3) 2_656 . ?
C33 K2 Dy1 50.47(3) . . ?
C33 K2 K1 67.76(3) . . ?
C33 K2 K1 67.76(3) 2_656 . ?
C33 K2 C33 135.52(7) . 2_656 ?
C322 K2 Dy1 76.78(4) . . ?
C322 K2 Dy1 123.76(4) 2_656 . ?
C322 K2 Dy1 76.78(4) 2_656 2_656 ?
C322 K2 Dy1 123.76(4) . 2_656 ?
C322 K2 K1 109.07(4) 2_656 . ?
C322 K2 K1 109.07(4) . . ?
C322 K2 C33 174.14(5) 2_656 . ?
C322 K2 C33 174.14(5) . 2_656 ?
C322 K2 C33 41.64(5) . . ?
C322 K2 C33 41.64(5) 2_656 2_656 ?
C322 K2 C322 141.85(7) . 2_656 ?
C11 O1 Dy1 137.08(13) . . ?
C13 O2 Dy1 135.71(14) . . ?
C23 O3 Dy1 133.04(14) . . ?
C21 O4 Dy1 133.81(13) . . ?
Dy1 O5 K1 106.36(5) . . ?
C31 O5 Dy1 121.12(12) . . ?
C31 O5 K1 117.62(12) . . ?
Dy1 O6 K2 109.68(5) . . ?
C33 O6 Dy1 125.78(13) . . ?
C33 O6 K2 123.82(12) . . ?
Dy1 O7 K1 110.40(5) . . ?
C41 O7 Dy1 126.18(13) . . ?
C41 O7 K1 121.99(13) . . ?
Dy1 O8 K2 101.84(5) . . ?
C43 O8 Dy1 121.68(12) . . ?
C43 O8 K2 119.95(13) . . ?
C91 O9 K2 180.0 . . ?
C93 O10 K1 180.0 . . ?
O1 C11 C12 123.85(19) . . ?
O1 C11 C111 115.24(18) . . ?
C12 C11 C111 120.90(19) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.23(19) . . ?
C13 C12 H12 118.9 . . ?
O2 C13 C12 124.32(19) . . ?
O2 C13 C121 115.40(19) . . ?
C12 C13 C121 120.23(19) . . ?
O4 C21 C22 124.32(19) . . ?
O4 C21 C211 116.39(19) . . ?
C22 C21 C211 119.29(19) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 C21 123.7(2) . . ?
C23 C22 H22 118.2 . . ?
O3 C23 C22 124.4(2) . . ?
O3 C23 C221 116.48(19) . . ?
C22 C23 C221 119.1(2) . . ?
O5 C31 K1 43.76(10) . . ?
O5 C31 C32 123.03(18) . . ?
O5 C31 C311 116.06(17) . . ?
C32 C31 K1 111.08(13) . . ?
C32 C31 C311 120.90(18) . . ?
C311 C31 K1 110.47(12) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.40(18) . . ?
C33 C32 H32 118.8 . . ?
O6 C33 K2 38.39(9) . . ?
O6 C33 C32 123.23(18) . . ?
O6 C33 C321 114.80(17) . . ?
C32 C33 K2 140.28(14) . . ?
C32 C33 C321 121.96(18) . . ?
C321 C33 K2 88.24(11) . . ?
O7 C41 K1 40.10(10) . . ?
O7 C41 C42 124.01(18) . . ?
O7 C41 C411 115.94(17) . . ?
C42 C41 K1 142.02(14) . . ?
C42 C41 C411 120.05(18) . . ?
C411 C41 K1 86.71(11) . . ?
C41 C42 H42 118.6 . . ?
C41 C42 C43 122.82(19) . . ?
C43 C42 H42 118.6 . . ?
O8 C43 C42 123.81(19) . . ?
O8 C43 C421 117.26(18) . . ?
C42 C43 C421 118.89(18) . . ?
O9 C91 C92 120.77(15) . . ?
O9 C91 C92 120.76(15) . 2_656 ?
C92 C91 C92 118.5(3) . 2_656 ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O10 C93 C94 120.63(18) . 2_656 ?
O10 C93 C94 120.63(18) . . ?
C94 C93 C94 118.7(4) 2_656 . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C112 C111 C11 117.79(19) . . ?
C112 C111 C116 118.7(2) . . ?
C116 C111 C11 123.5(2) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 C111 120.3(2) . . ?
C113 C112 H112 119.9 . . ?
C112 C113 H113 119.9 . . ?
C114 C113 C112 120.3(3) . . ?
C114 C113 H113 119.9 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.1(2) . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0(2) . . ?
C116 C115 H115 120.0 . . ?
C111 C116 H116 119.7 . . ?
C115 C116 C111 120.7(2) . . ?
C115 C116 H116 119.7 . . ?
C122 C121 C13 123.4(2) . . ?
C126 C121 C13 118.2(2) . . ?
C126 C121 C122 118.4(2) . . ?
C121 C122 H122 119.9 . . ?
C121 C122 C123 120.2(3) . . ?
C123 C122 H122 119.9 . . ?
C122 C123 H123 119.8 . . ?
C124 C123 C122 120.5(3) . . ?
C124 C123 H123 119.8 . . ?
C123 C124 H124 120.1 . . ?
C125 C124 C123 119.9(3) . . ?
C125 C124 H124 120.1 . . ?
C124 C125 H125 120.0 . . ?
C124 C125 C126 120.0(3) . . ?
C126 C125 H125 120.0 . . ?
C121 C126 C125 121.1(2) . . ?
C121 C126 H126 119.5 . . ?
C125 C126 H126 119.5 . . ?
C212 C211 C21 118.6(2) . . ?
C216 C211 C21 123.1(2) . . ?
C216 C211 C212 118.3(2) . . ?
C211 C212 H212 119.7 . . ?
C211 C212 C213 120.7(2) . . ?
C213 C212 H212 119.7 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.3(3) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 120.2 . . ?
C215 C214 C213 119.5(3) . . ?
C215 C214 H214 120.2 . . ?
C214 C215 H215 119.7 . . ?
C214 C215 C216 120.5(3) . . ?
C216 C215 H215 119.7 . . ?
C211 C216 C215 120.7(3) . . ?
C211 C216 H216 119.6 . . ?
C215 C216 H216 119.6 . . ?
C222 C221 C23 122.1(2) . . ?
C222 C221 C226 118.6(2) . . ?
C226 C221 C23 119.2(2) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 C221 120.8(3) . . ?
C223 C222 H222 119.6 . . ?
C222 C223 H223 120.1 . . ?
C224 C223 C222 119.9(3) . . ?
C224 C223 H223 120.1 . . ?
C223 C224 H224 120.0 . . ?
C225 C224 C223 120.0(2) . . ?
C225 C224 H224 120.0 . . ?
C224 C225 H225 119.8 . . ?
C224 C225 C226 120.3(3) . . ?
C226 C225 H225 119.8 . . ?
C221 C226 H226 119.8 . . ?
C225 C226 C221 120.4(3) . . ?
C225 C226 H226 119.8 . . ?
C312 C311 C31 118.33(19) . . ?
C316 C311 C31 122.89(19) . . ?
C316 C311 C312 118.6(2) . . ?
C311 C312 H312 119.7 . . ?
C313 C312 C311 120.5(2) . . ?
C313 C312 H312 119.7 . . ?
C312 C313 H313 119.8 . . ?
C314 C313 C312 120.4(2) . . ?
C314 C313 H313 119.8 . . ?
C313 C314 H314 120.2 . . ?
C313 C314 C315 119.7(2) . . ?
C315 C314 H314 120.2 . . ?
C314 C315 H315 119.8 . . ?
C314 C315 C316 120.4(2) . . ?
C316 C315 H315 119.8 . . ?
C311 C316 H316 119.8 . . ?
C315 C316 C311 120.4(2) . . ?
C315 C316 H316 119.8 . . ?
C322 C321 C33 117.78(18) . . ?
C326 C321 C33 123.46(18) . . ?
C326 C321 C322 118.76(19) . . ?
K2 C322 H322 55.2 . . ?
C321 C322 K2 90.66(13) . . ?
C321 C322 H322 119.8 . . ?
C323 C322 K2 123.72(16) . . ?
C323 C322 C321 120.5(2) . . ?
C323 C322 H322 119.8 . . ?
C322 C323 H323 119.8 . . ?
C324 C323 C322 120.4(2) . . ?
C324 C323 H323 119.8 . . ?
C323 C324 H324 120.2 . . ?
C323 C324 C325 119.5(2) . . ?
C325 C324 H324 120.2 . . ?
C324 C325 H325 119.8 . . ?
C324 C325 C326 120.4(2) . . ?
C326 C325 H325 119.8 . . ?
C321 C326 H326 119.8 . . ?
C325 C326 C321 120.4(2) . . ?
C325 C326 H326 119.8 . . ?
C412 C411 C41 118.91(19) . . ?
C412 C411 C416 118.98(19) . . ?
C416 C411 C41 122.11(19) . . ?
C411 C412 H412 119.9 . . ?
C413 C412 C411 120.2(2) . . ?
C413 C412 H412 119.9 . . ?
C412 C413 H413 119.9 . . ?
C414 C413 C412 120.3(2) . . ?
C414 C413 H413 119.9 . . ?
C413 C414 H414 120.0 . . ?
C413 C414 C415 119.9(2) . . ?
C415 C414 H414 120.0 . . ?
C414 C415 H415 119.9 . . ?
C414 C415 C416 120.2(2) . . ?
C416 C415 H415 119.9 . . ?
C411 C416 H416 119.8 . . ?
C415 C416 C411 120.4(2) . . ?
C415 C416 H416 119.8 . . ?
C422 C421 C43 122.3(2) . . ?
C426 C421 C43 119.0(2) . . ?
C426 C421 C422 118.7(2) . . ?
C421 C422 H422 119.7 . . ?
C423 C422 C421 120.5(2) . . ?
C423 C422 H422 119.7 . . ?
C422 C423 H423 120.0 . . ?
C424 C423 C422 119.9(3) . . ?
C424 C423 H423 120.0 . . ?
C423 C424 H424 119.9 . . ?
C425 C424 C423 120.1(3) . . ?
C425 C424 H424 119.9 . . ?
C424 C425 H425 119.8 . . ?
C424 C425 C426 120.3(3) . . ?
C426 C425 H425 119.8 . . ?
C421 C426 C425 120.4(3) . . ?
C421 C426 H426 119.8 . . ?
C425 C426 H426 119.8 . . ?
K3 Dy2 K3 62.183(13) 2_656 . ?
O11 Dy2 K3 144.86(4) . . ?
O11 Dy2 K3 86.64(4) . 2_656 ?
O11 Dy2 K3 86.64(4) 2_656 . ?
O11 Dy2 K3 144.85(4) 2_656 2_656 ?
O11 Dy2 O11 127.38(7) . 2_656 ?
O11 Dy2 O13 74.96(5) . 2_656 ?
O11 Dy2 O13 147.72(5) . . ?
O11 Dy2 O13 147.72(5) 2_656 2_656 ?
O11 Dy2 O13 74.95(5) 2_656 . ?
O11 Dy2 O14 78.56(5) 2_656 2_656 ?
O11 Dy2 O14 128.47(5) 2_656 . ?
O11 Dy2 O14 128.47(5) . 2_656 ?
O11 Dy2 O14 78.56(5) . . ?
O12 Dy2 K3 128.54(4) . 2_656 ?
O12 Dy2 K3 114.64(4) 2_656 2_656 ?
O12 Dy2 K3 114.64(4) . . ?
O12 Dy2 K3 128.54(4) 2_656 . ?
O12 Dy2 O11 71.21(5) 2_656 2_656 ?
O12 Dy2 O11 77.52(5) 2_656 . ?
O12 Dy2 O11 77.52(5) . 2_656 ?
O12 Dy2 O11 71.21(5) . . ?
O12 Dy2 O12 105.22(7) . 2_656 ?
O12 Dy2 O13 91.48(5) . 2_656 ?
O12 Dy2 O13 140.98(5) 2_656 2_656 ?
O12 Dy2 O13 140.98(5) . . ?
O12 Dy2 O13 91.48(5) 2_656 . ?
O12 Dy2 O14 149.01(5) 2_656 2_656 ?
O12 Dy2 O14 149.00(5) . . ?
O12 Dy2 O14 73.94(5) . 2_656 ?
O12 Dy2 O14 73.93(5) 2_656 . ?
O13 Dy2 K3 37.25(4) 2_656 2_656 ?
O13 Dy2 K3 37.25(4) . . ?
O13 Dy2 K3 70.36(4) . 2_656 ?
O13 Dy2 K3 70.36(4) 2_656 . ?
O13 Dy2 O13 97.25(8) 2_656 . ?
O13 Dy2 O14 69.22(5) 2_656 2_656 ?
O13 Dy2 O14 69.22(5) . . ?
O13 Dy2 O14 73.91(5) 2_656 . ?
O13 Dy2 O14 73.91(5) . 2_656 ?
O14 Dy2 K3 40.72(3) 2_656 . ?
O14 Dy2 K3 86.52(4) 2_656 2_656 ?
O14 Dy2 K3 40.72(3) . 2_656 ?
O14 Dy2 K3 86.52(4) . . ?
O14 Dy2 O14 122.89(7) 2_656 . ?
K3 Dy3 K3 61.941(13) . 2_656 ?
O15 Dy3 K3 87.07(4) . 2_656 ?
O15 Dy3 K3 87.08(4) 2_656 . ?
O15 Dy3 K3 40.08(3) . . ?
O15 Dy3 K3 40.08(3) 2_656 2_656 ?
O15 Dy3 O15 123.16(7) 2_656 . ?
O16 Dy3 K3 36.99(4) 2_656 . ?
O16 Dy3 K3 67.38(4) . . ?
O16 Dy3 K3 36.99(4) . 2_656 ?
O16 Dy3 K3 67.38(4) 2_656 2_656 ?
O16 Dy3 O15 68.02(5) . . ?
O16 Dy3 O15 68.02(5) 2_656 2_656 ?
O16 Dy3 O15 73.59(5) 2_656 . ?
O16 Dy3 O15 73.59(5) . 2_656 ?
O16 Dy3 O16 92.73(8) . 2_656 ?
O16 Dy3 O17 76.05(6) 2_656 2_656 ?
O16 Dy3 O17 141.62(5) 2_656 . ?
O16 Dy3 O17 76.04(6) . . ?
O16 Dy3 O17 141.62(5) . 2_656 ?
O17 Dy3 K3 142.24(4) . . ?
O17 Dy3 K3 83.32(4) 2_656 . ?
O17 Dy3 K3 83.32(4) . 2_656 ?
O17 Dy3 K3 142.24(4) 2_656 2_656 ?
O17 Dy3 O15 131.05(5) . . ?
O17 Dy3 O15 73.60(5) 2_656 . ?
O17 Dy3 O15 73.60(5) . 2_656 ?
O17 Dy3 O15 131.05(5) 2_656 2_656 ?
O17 Dy3 O17 133.69(8) . 2_656 ?
O18 Dy3 K3 117.72(4) 2_656 2_656 ?
O18 Dy3 K3 128.23(4) 2_656 . ?
O18 Dy3 K3 117.72(4) . . ?
O18 Dy3 K3 128.23(4) . 2_656 ?
O18 Dy3 O15 144.62(5) 2_656 . ?
O18 Dy3 O15 77.66(5) 2_656 2_656 ?
O18 Dy3 O15 77.66(5) . . ?
O18 Dy3 O15 144.62(5) . 2_656 ?
O18 Dy3 O16 92.22(5) 2_656 2_656 ?
O18 Dy3 O16 146.46(5) . 2_656 ?
O18 Dy3 O16 92.22(5) . . ?
O18 Dy3 O16 146.46(5) 2_656 . ?
O18 Dy3 O17 79.60(5) 2_656 . ?
O18 Dy3 O17 79.60(5) . 2_656 ?
O18 Dy3 O17 71.54(5) 2_656 2_656 ?
O18 Dy3 O17 71.54(5) . . ?
O18 Dy3 O18 101.60(7) . 2_656 ?
Dy2 K3 Dy3 117.938(11) . . ?
Dy2 K3 K3 58.908(6) . 2_656 ?
Dy3 K3 K3 59.030(6) . 2_656 ?
O13 K3 Dy2 32.56(3) . . ?
O13 K3 Dy3 115.23(4) . . ?
O13 K3 K3 66.12(4) . 2_656 ?
O13 K3 O14 63.73(4) . 2_656 ?
O13 K3 O15 108.73(5) . . ?
O13 K3 O16 129.77(5) . 2_656 ?
O13 K3 C61 19.10(4) . . ?
O13 K3 C63 81.66(5) . 2_656 ?
O13 K3 C726 157.15(5) . 2_656 ?
O14 K3 Dy2 34.51(3) 2_656 . ?
O14 K3 Dy3 129.80(3) 2_656 . ?
O14 K3 K3 79.68(3) 2_656 2_656 ?
O14 K3 C61 82.81(5) 2_656 . ?
O14 K3 C63 18.96(4) 2_656 2_656 ?
O14 K3 C726 93.60(5) 2_656 2_656 ?
O15 K3 Dy2 131.13(3) . . ?
O15 K3 Dy3 34.31(3) . . ?
O15 K3 K3 80.66(3) . 2_656 ?
O15 K3 O14 160.30(5) . 2_656 ?
O15 K3 C61 91.00(5) . . ?
O15 K3 C63 152.50(5) . 2_656 ?
O15 K3 C726 91.75(5) . 2_656 ?
O16 K3 Dy2 112.92(4) 2_656 . ?
O16 K3 Dy3 32.01(3) 2_656 . ?
O16 K3 K3 63.64(4) 2_656 2_656 ?
O16 K3 O14 106.19(5) 2_656 2_656 ?
O16 K3 O15 63.45(4) 2_656 . ?
O16 K3 C61 128.22(5) 2_656 . ?
O16 K3 C63 90.11(5) 2_656 2_656 ?
O16 K3 C726 50.87(5) 2_656 2_656 ?
O19 K3 Dy2 114.78(5) . . ?
O19 K3 Dy3 127.28(5) . . ?
O19 K3 K3 173.68(5) . 2_656 ?
O19 K3 O13 108.58(7) . . ?
O19 K3 O14 94.95(6) . 2_656 ?
O19 K3 O15 104.75(6) . . ?
O19 K3 O16 121.53(7) . 2_656 ?
O19 K3 C61 107.79(7) . . ?
O19 K3 C63 95.30(6) . 2_656 ?
O19 K3 C726 74.45(7) . 2_656 ?
C61 K3 Dy2 51.03(3) . . ?
C61 K3 Dy3 104.52(3) . . ?
C61 K3 K3 68.44(4) . 2_656 ?
C61 K3 C63 100.72(5) . 2_656 ?
C63 K3 Dy2 50.34(3) 2_656 . ?
C63 K3 Dy3 118.20(4) 2_656 . ?
C63 K3 K3 80.71(4) 2_656 2_656 ?
C726 K3 Dy2 124.97(4) 2_656 . ?
C726 K3 Dy3 76.23(4) 2_656 . ?
C726 K3 K3 109.00(4) 2_656 2_656 ?
C726 K3 C61 175.88(6) 2_656 . ?
C726 K3 C63 75.50(5) 2_656 2_656 ?
C51 O11 Dy2 135.53(14) . . ?
C53 O12 Dy2 137.15(13) . . ?
Dy2 O13 K3 110.19(6) . . ?
C61 O13 Dy2 128.61(13) . . ?
C61 O13 K3 118.17(12) . . ?
Dy2 O14 K3 104.77(5) . 2_656 ?
C63 O14 Dy2 123.69(13) . . ?
C63 O14 K3 115.96(12) . 2_656 ?
Dy3 O15 K3 105.61(5) . . ?
C71 O15 Dy3 118.19(12) . . ?
C71 O15 K3 122.58(12) . . ?
Dy3 O16 K3 111.00(6) . 2_656 ?
C73 O16 Dy3 123.36(13) . . ?
C73 O16 K3 125.31(12) . 2_656 ?
C81 O17 Dy3 134.23(15) . . ?
C83 O18 Dy3 132.91(14) . . ?
C95 O19 K3 168.3(2) . . ?
O11 C51 C52 124.49(19) . . ?
O11 C51 C511 115.74(19) . . ?
C52 C51 C511 119.74(19) . . ?
C51 C52 H52 118.4 . . ?
C53 C52 C51 123.2(2) . . ?
C53 C52 H52 118.4 . . ?
O12 C53 C52 123.4(2) . . ?
O12 C53 C521 115.55(19) . . ?
C52 C53 C521 121.03(19) . . ?
O13 C61 K3 42.73(10) . . ?
O13 C61 C62 123.85(19) . . ?
O13 C61 C611 115.70(18) . . ?
C62 C61 K3 139.34(14) . . ?
C62 C61 C611 120.45(18) . . ?
C611 C61 K3 86.48(12) . . ?
C61 C62 H62 118.5 . . ?
C61 C62 C63 122.91(19) . . ?
C63 C62 H62 118.5 . . ?
O14 C63 K3 45.07(10) . 2_656 ?
O14 C63 C62 123.59(19) . . ?
O14 C63 C621 116.4(2) . . ?
C62 C63 K3 111.56(13) . 2_656 ?
C62 C63 C621 120.03(19) . . ?
C621 C63 K3 108.90(14) . 2_656 ?
O15 C71 C72 123.08(19) . . ?
O15 C71 C711 115.75(19) . . ?
C72 C71 C711 121.17(18) . . ?
C71 C72 H72 119.0 . . ?
C73 C72 C71 122.05(19) . . ?
C73 C72 H72 119.0 . . ?
O16 C73 C72 123.37(19) . . ?
O16 C73 C721 114.85(18) . . ?
C72 C73 C721 121.78(19) . . ?
O17 C81 C82 124.0(2) . . ?
O17 C81 C811 116.4(2) . . ?
C82 C81 C811 119.58(19) . . ?
C81 C82 H82 118.4 . . ?
C83 C82 C81 123.1(2) . . ?
C83 C82 H82 118.4 . . ?
O18 C83 C82 125.0(2) . . ?
O18 C83 C821 115.9(2) . . ?
C82 C83 C821 119.1(2) . . ?
O19 C95 C96 121.9(3) . . ?
O19 C95 C97 120.8(3) . . ?
C97 C95 C96 117.3(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C512 C511 C51 122.5(2) . . ?
C516 C511 C51 118.7(2) . . ?
C516 C511 C512 118.8(2) . . ?
C511 C512 H512 120.0 . . ?
C513 C512 C511 120.0(3) . . ?
C513 C512 H512 120.0 . . ?
C512 C513 H513 119.8 . . ?
C514 C513 C512 120.5(3) . . ?
C514 C513 H513 119.8 . . ?
C513 C514 H514 120.0 . . ?
C513 C514 C515 120.0(3) . . ?
C515 C514 H514 120.0 . . ?
C514 C515 H515 120.0 . . ?
C514 C515 C516 120.0(3) . . ?
C516 C515 H515 120.0 . . ?
C511 C516 H516 119.6 . . ?
C515 C516 C511 120.8(2) . . ?
C515 C516 H516 119.6 . . ?
C522 C521 C53 118.0(2) . . ?
C522 C521 C526 118.6(2) . . ?
C526 C521 C53 123.3(2) . . ?
C521 C522 H522 119.8 . . ?
C523 C522 C521 120.5(2) . . ?
C523 C522 H522 119.8 . . ?
C522 C523 H523 119.9 . . ?
C522 C523 C524 120.3(3) . . ?
C524 C523 H523 119.9 . . ?
C523 C524 H524 120.0 . . ?
C525 C524 C523 119.9(3) . . ?
C525 C524 H524 120.0 . . ?
C524 C525 H525 120.0 . . ?
C524 C525 C526 120.0(2) . . ?
C526 C525 H525 120.0 . . ?
C521 C526 H526 119.7 . . ?
C525 C526 C521 120.7(2) . . ?
C525 C526 H526 119.7 . . ?
C612 C611 C61 122.3(2) . . ?
C612 C611 C616 119.1(2) . . ?
C616 C611 C61 118.60(19) . . ?
C611 C612 H612 119.9 . . ?
C613 C612 C611 120.2(2) . . ?
C613 C612 H612 119.9 . . ?
C612 C613 H613 119.7 . . ?
C614 C613 C612 120.7(2) . . ?
C614 C613 H613 119.7 . . ?
C613 C614 H614 120.2 . . ?
C613 C614 C615 119.6(2) . . ?
C615 C614 H614 120.2 . . ?
C614 C615 H615 119.8 . . ?
C614 C615 C616 120.4(2) . . ?
C616 C615 H615 119.8 . . ?
C611 C616 H616 120.0 . . ?
C615 C616 C611 120.0(2) . . ?
C615 C616 H616 120.0 . . ?
C622 C621 C63 119.1(2) . . ?
C622 C621 C626 118.5(2) . . ?
C626 C621 C63 122.3(2) . . ?
C621 C622 H622 119.7 . . ?
C621 C622 C623 120.6(3) . . ?
C623 C622 H622 119.7 . . ?
C622 C623 H623 119.8 . . ?
C624 C623 C622 120.4(4) . . ?
C624 C623 H623 119.8 . . ?
C623 C624 H624 120.0 . . ?
C625 C624 C623 119.9(3) . . ?
C625 C624 H624 120.0 . . ?
C624 C625 H625 119.8 . . ?
C624 C625 C626 120.5(3) . . ?
C626 C625 H625 119.8 . . ?
C621 C626 H626 120.0 . . ?
C625 C626 C621 120.1(3) . . ?
C625 C626 H626 120.0 . . ?
C712 C711 C71 123.0(2) . . ?
C712 C711 C716 118.5(2) . . ?
C716 C711 C71 118.21(19) . . ?
C711 C712 H712 119.8 . . ?
C713 C712 C711 120.4(2) . . ?
C713 C712 H712 119.8 . . ?
C712 C713 H713 119.6 . . ?
C714 C713 C712 120.8(2) . . ?
C714 C713 H713 119.6 . . ?
C713 C714 H714 120.3 . . ?
C713 C714 C715 119.4(2) . . ?
C715 C714 H714 120.3 . . ?
C714 C715 H715 120.0 . . ?
C714 C715 C716 120.0(2) . . ?
C716 C715 H715 120.0 . . ?
C711 C716 H716 119.6 . . ?
C715 C716 C711 120.8(2) . . ?
C715 C716 H716 119.6 . . ?
C722 C721 C73 123.8(2) . . ?
C722 C721 C726 118.8(2) . . ?
C726 C721 C73 117.34(19) . . ?
C721 C722 H722 119.9 . . ?
C723 C722 C721 120.1(2) . . ?
C723 C722 H722 119.9 . . ?
C722 C723 H723 119.8 . . ?
C724 C723 C722 120.5(2) . . ?
C724 C723 H723 119.8 . . ?
C723 C724 H724 120.1 . . ?
C723 C724 C725 119.8(2) . . ?
C725 C724 H724 120.1 . . ?
C724 C725 H725 120.1 . . ?
C726 C725 C724 119.9(2) . . ?
C726 C725 H725 120.1 . . ?
K3 C726 H726 52.6 2_656 . ?
C721 C726 K3 94.35(13) . 2_656 ?
C721 C726 H726 119.6 . . ?
C725 C726 K3 121.55(17) . 2_656 ?
C725 C726 C721 120.9(2) . . ?
C725 C726 H726 119.6 . . ?
C812 C811 C81 123.6(2) . . ?
C816 C811 C81 118.4(2) . . ?
C816 C811 C812 118.0(2) . . ?
C811 C812 H812 119.6 . . ?
C811 C812 C813 120.7(3) . . ?
C813 C812 H812 119.6 . . ?
C812 C813 H813 119.7 . . ?
C814 C813 C812 120.7(3) . . ?
C814 C813 H813 119.7 . . ?
C813 C814 H814 120.4 . . ?
C813 C814 C815 119.2(3) . . ?
C815 C814 H814 120.4 . . ?
C814 C815 H815 119.7 . . ?
C814 C815 C816 120.5(3) . . ?
C816 C815 H815 119.7 . . ?
C811 C816 C815 120.9(3) . . ?
C811 C816 H816 119.6 . . ?
C815 C816 H816 119.6 . . ?
C822 C821 C83 119.4(2) . . ?
C822 C821 C826 118.5(2) . . ?
C826 C821 C83 122.1(2) . . ?
C821 C822 H822 119.6 . . ?
C821 C822 C823 120.7(3) . . ?
C823 C822 H822 119.6 . . ?
C822 C823 H823 120.1 . . ?
C824 C823 C822 119.7(3) . . ?
C824 C823 H823 120.1 . . ?
C823 C824 H824 119.9 . . ?
C825 C824 C823 120.1(3) . . ?
C825 C824 H824 119.9 . . ?
C824 C825 H825 119.8 . . ?
C824 C825 C826 120.4(3) . . ?
C826 C825 H825 119.8 . . ?
C821 C826 H826 119.7 . . ?
C825 C826 C821 120.6(3) . . ?
C825 C826 H826 119.7 . . ?

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
Dy1 O1 C11 C12 17.0(3) . . . . ?
Dy1 O1 C11 C111 -164.16(14) . . . . ?
Dy1 O2 C13 C12 -19.0(3) . . . . ?
Dy1 O2 C13 C121 163.53(14) . . . . ?
Dy1 O3 C23 C22 28.3(3) . . . . ?
Dy1 O3 C23 C221 -152.62(14) . . . . ?
Dy1 O4 C21 C22 -17.3(3) . . . . ?
Dy1 O4 C21 C211 163.37(14) . . . . ?
Dy1 O5 C31 K1 -133.41(16) . . . . ?
Dy1 O5 C31 C32 -46.8(2) . . . . ?
Dy1 O5 C31 C311 133.61(14) . . . . ?
Dy1 O6 C33 K2 169.3(2) . . . . ?
Dy1 O6 C33 C32 38.4(3) . . . . ?
Dy1 O6 C33 C321 -140.35(14) . . . . ?
Dy1 O7 C41 K1 165.0(2) . . . . ?
Dy1 O7 C41 C42 32.6(3) . . . . ?
Dy1 O7 C41 C411 -147.54(14) . . . . ?
Dy1 O8 C43 C42 -44.3(3) . . . . ?
Dy1 O8 C43 C421 137.90(15) . . . . ?
K1 O5 C31 C32 86.6(2) . . . . ?
K1 O5 C31 C311 -92.98(18) . . . . ?
K1 O7 C41 C42 -132.44(18) . . . . ?
K1 O7 C41 C411 47.4(2) . . . . ?
K1 C31 C32 C33 49.3(2) . . . . ?
K1 C31 C311 C312 -35.0(2) . . . . ?
K1 C31 C311 C316 149.57(17) . . . . ?
K1 C41 C42 C43 -41.4(3) . . . . ?
K1 C41 C411 C412 55.03(19) . . . . ?
K1 C41 C411 C416 -123.97(19) . . . . ?
K2 O6 C33 C32 -130.84(17) . . . . ?
K2 O6 C33 C321 50.4(2) . . . . ?
K2 O8 C43 C42 85.0(2) . . . . ?
K2 O8 C43 C421 -92.77(19) . . . . ?
K2 C33 C321 C322 47.62(18) . . . . ?
K2 C33 C321 C326 -131.93(19) . . . . ?
K2 C322 C323 C324 -114.1(2) . . . . ?
O1 C11 C12 C13 3.8(3) . . . . ?
O1 C11 C111 C112 -2.6(3) . . . . ?
O1 C11 C111 C116 175.6(2) . . . . ?
O2 C13 C121 C122 -167.0(2) . . . . ?
O2 C13 C121 C126 11.3(3) . . . . ?
O3 C23 C221 C222 155.3(2) . . . . ?
O3 C23 C221 C226 -22.0(3) . . . . ?
O4 C21 C22 C23 -4.6(3) . . . . ?
O4 C21 C211 C212 7.8(3) . . . . ?
O4 C21 C211 C216 -171.3(2) . . . . ?
O5 C31 C32 C33 1.6(3) . . . . ?
O5 C31 C311 C312 12.5(3) . . . . ?
O5 C31 C311 C316 -162.94(19) . . . . ?
O6 C33 C321 C322 19.0(3) . . . . ?
O6 C33 C321 C326 -160.52(19) . . . . ?
O7 C41 C42 C43 9.1(3) . . . . ?
O7 C41 C411 C412 26.7(3) . . . . ?
O7 C41 C411 C416 -152.3(2) . . . . ?
O8 C43 C421 C422 -159.8(2) . . . . ?
O8 C43 C421 C426 19.1(3) . . . . ?
C11 C12 C13 O2 -2.6(4) . . . . ?
C11 C12 C13 C121 174.8(2) . . . . ?
C11 C111 C112 C113 178.3(3) . . . . ?
C11 C111 C116 C115 -178.3(2) . . . . ?
C12 C11 C111 C112 176.3(2) . . . . ?
C12 C11 C111 C116 -5.5(3) . . . . ?
C12 C13 C121 C122 15.4(3) . . . . ?
C12 C13 C121 C126 -166.3(2) . . . . ?
C13 C121 C122 C123 179.3(3) . . . . ?
C13 C121 C126 C125 -179.9(2) . . . . ?
C21 C22 C23 O3 -0.7(3) . . . . ?
C21 C22 C23 C221 -179.72(19) . . . . ?
C21 C211 C212 C213 -179.7(2) . . . . ?
C21 C211 C216 C215 178.7(3) . . . . ?
C22 C21 C211 C212 -171.6(2) . . . . ?
C22 C21 C211 C216 9.4(3) . . . . ?
C22 C23 C221 C222 -25.6(3) . . . . ?
C22 C23 C221 C226 157.1(2) . . . . ?
C23 C221 C222 C223 -177.3(2) . . . . ?
C23 C221 C226 C225 178.1(2) . . . . ?
C31 C32 C33 K2 -42.5(3) . . . . ?
C31 C32 C33 O6 4.8(3) . . . . ?
C31 C32 C33 C321 -176.52(19) . . . . ?
C31 C311 C312 C313 -175.4(2) . . . . ?
C31 C311 C316 C315 174.8(2) . . . . ?
C32 C31 C311 C312 -167.1(2) . . . . ?
C32 C31 C311 C316 17.4(3) . . . . ?
C32 C33 C321 C322 -159.8(2) . . . . ?
C32 C33 C321 C326 20.7(3) . . . . ?
C33 C321 C322 K2 -47.95(18) . . . . ?
C33 C321 C322 C323 -178.6(2) . . . . ?
C33 C321 C326 C325 178.2(2) . . . . ?
C41 C42 C43 O8 -1.4(3) . . . . ?
C41 C42 C43 C421 176.32(19) . . . . ?
C41 C411 C412 C413 -179.2(2) . . . . ?
C41 C411 C416 C415 177.8(2) . . . . ?
C42 C41 C411 C412 -153.5(2) . . . . ?
C42 C41 C411 C416 27.5(3) . . . . ?
C42 C43 C421 C422 22.3(3) . . . . ?
C42 C43 C421 C426 -158.8(2) . . . . ?
C43 C421 C422 C423 -179.8(2) . . . . ?
C43 C421 C426 C425 178.3(3) . . . . ?
C111 C11 C12 C13 -174.9(2) . . . . ?
C111 C112 C113 C114 0.1(5) . . . . ?
C112 C111 C116 C115 0.0(4) . . . . ?
C112 C113 C114 C115 -0.2(5) . . . . ?
C113 C114 C115 C116 0.2(5) . . . . ?
C114 C115 C116 C111 -0.1(4) . . . . ?
C116 C111 C112 C113 0.0(4) . . . . ?
C121 C122 C123 C124 0.7(6) . . . . ?
C122 C121 C126 C125 -1.5(4) . . . . ?
C122 C123 C124 C125 -1.9(6) . . . . ?
C123 C124 C125 C126 1.4(5) . . . . ?
C124 C125 C126 C121 0.3(5) . . . . ?
C126 C121 C122 C123 1.0(4) . . . . ?
C211 C21 C22 C23 174.7(2) . . . . ?
C211 C212 C213 C214 0.8(4) . . . . ?
C212 C211 C216 C215 -0.3(4) . . . . ?
C212 C213 C214 C215 0.1(5) . . . . ?
C213 C214 C215 C216 -1.0(5) . . . . ?
C214 C215 C216 C211 1.2(5) . . . . ?
C216 C211 C212 C213 -0.6(4) . . . . ?
C221 C222 C223 C224 -0.4(4) . . . . ?
C222 C221 C226 C225 0.7(3) . . . . ?
C222 C223 C224 C225 -0.1(4) . . . . ?
C223 C224 C225 C226 0.8(4) . . . . ?
C224 C225 C226 C221 -1.1(4) . . . . ?
C226 C221 C222 C223 0.0(3) . . . . ?
C311 C31 C32 C33 -178.78(19) . . . . ?
C311 C312 C313 C314 0.5(4) . . . . ?
C312 C311 C316 C315 -0.7(3) . . . . ?
C312 C313 C314 C315 -0.9(4) . . . . ?
C313 C314 C315 C316 0.5(4) . . . . ?
C314 C315 C316 C311 0.3(4) . . . . ?
C316 C311 C312 C313 0.3(4) . . . . ?
C321 C322 C323 C324 0.0(4) . . . . ?
C322 C321 C326 C325 -1.3(3) . . . . ?
C322 C323 C324 C325 -0.8(4) . . . . ?
C323 C324 C325 C326 0.4(4) . . . . ?
C324 C325 C326 C321 0.6(3) . . . . ?
C326 C321 C322 K2 131.61(18) . . . . ?
C326 C321 C322 C323 1.0(3) . . . . ?
C411 C41 C42 C43 -170.73(19) . . . . ?
C411 C412 C413 C414 1.3(4) . . . . ?
C412 C411 C416 C415 -1.2(3) . . . . ?
C412 C413 C414 C415 -1.1(4) . . . . ?
C413 C414 C415 C416 -0.2(4) . . . . ?
C414 C415 C416 C411 1.3(3) . . . . ?
C416 C411 C412 C413 -0.1(3) . . . . ?
C421 C422 C423 C424 0.9(4) . . . . ?
C422 C421 C426 C425 -2.7(4) . . . . ?
C422 C423 C424 C425 -1.6(5) . . . . ?
C423 C424 C425 C426 0.1(5) . . . . ?
C424 C425 C426 C421 2.0(5) . . . . ?
C426 C421 C422 C423 1.3(4) . . . . ?
Dy2 O11 C51 C52 18.7(3) . . . . ?
Dy2 O11 C51 C511 -163.46(14) . . . . ?
Dy2 O12 C53 C52 -16.2(3) . . . . ?
Dy2 O12 C53 C521 164.17(14) . . . . ?
Dy2 O13 C61 K3 -158.2(2) . . . . ?
Dy2 O13 C61 C62 -29.9(3) . . . . ?
Dy2 O13 C61 C611 150.17(14) . . . . ?
Dy2 O14 C63 K3 131.71(17) . . . 2_656 ?
Dy2 O14 C63 C62 44.0(3) . . . . ?
Dy2 O14 C63 C621 -137.37(15) . . . . ?
Dy3 O15 C71 C72 49.1(2) . . . . ?
Dy3 O15 C71 C711 -130.08(15) . . . . ?
Dy3 O16 C73 C72 -39.0(3) . . . . ?
Dy3 O16 C73 C721 140.03(14) . . . . ?
Dy3 O17 C81 C82 17.8(3) . . . . ?
Dy3 O17 C81 C811 -162.24(14) . . . . ?
Dy3 O18 C83 C82 -26.3(3) . . . . ?
Dy3 O18 C83 C821 155.49(14) . . . . ?
K3 O13 C61 C62 128.32(18) . . . . ?
K3 O13 C61 C611 -51.6(2) . . . . ?
K3 O14 C63 C62 -87.7(2) 2_656 . . . ?
K3 O14 C63 C621 90.92(19) 2_656 . . . ?
K3 O15 C71 C72 -85.7(2) . . . . ?
K3 O15 C71 C711 95.09(18) . . . . ?
K3 O16 C73 C72 133.85(17) 2_656 . . . ?
K3 O16 C73 C721 -47.2(2) 2_656 . . . ?
K3 O19 C95 C96 108.6(10) . . . . ?
K3 O19 C95 C97 -71.7(11) . . . . ?
K3 C61 C62 C63 46.4(3) . . . . ?
K3 C61 C611 C612 119.30(19) . . . . ?
K3 C61 C611 C616 -58.93(18) . . . . ?
K3 C63 C621 C622 34.3(3) 2_656 . . . ?
K3 C63 C621 C626 -147.9(2) 2_656 . . . ?
O11 C51 C52 C53 1.0(3) . . . . ?
O11 C51 C511 C512 160.7(2) . . . . ?
O11 C51 C511 C516 -17.7(3) . . . . ?
O12 C53 C521 C522 3.3(3) . . . . ?
O12 C53 C521 C526 -174.7(2) . . . . ?
O13 C61 C62 C63 -8.4(3) . . . . ?
O13 C61 C611 C612 151.5(2) . . . . ?
O13 C61 C611 C616 -26.7(3) . . . . ?
O14 C63 C621 C622 -14.2(3) . . . . ?
O14 C63 C621 C626 163.6(2) . . . . ?
O15 C71 C72 C73 -0.7(3) . . . . ?
O15 C71 C711 C712 158.82(19) . . . . ?
O15 C71 C711 C716 -15.6(3) . . . . ?
O16 C73 C721 C722 161.2(2) . . . . ?
O16 C73 C721 C726 -17.2(3) . . . . ?
O17 C81 C82 C83 5.8(3) . . . . ?
O17 C81 C811 C812 -173.4(2) . . . . ?
O17 C81 C811 C816 6.4(3) . . . . ?
O18 C83 C821 C822 20.6(3) . . . . ?
O18 C83 C821 C826 -157.0(2) . . . . ?
C51 C52 C53 O12 -2.5(3) . . . . ?
C51 C52 C53 C521 177.14(19) . . . . ?
C51 C511 C512 C513 -179.0(2) . . . . ?
C51 C511 C516 C515 179.5(2) . . . . ?
C52 C51 C511 C512 -21.3(3) . . . . ?
C52 C51 C511 C516 160.2(2) . . . . ?
C52 C53 C521 C522 -176.3(2) . . . . ?
C52 C53 C521 C526 5.6(3) . . . . ?
C53 C521 C522 C523 -177.5(3) . . . . ?
C53 C521 C526 C525 176.9(2) . . . . ?
C61 C62 C63 K3 -49.9(2) . . . 2_656 ?
C61 C62 C63 O14 -0.4(3) . . . . ?
C61 C62 C63 C621 -179.00(19) . . . . ?
C61 C611 C612 C613 -177.26(19) . . . . ?
C61 C611 C616 C615 178.9(2) . . . . ?
C62 C61 C611 C612 -28.4(3) . . . . ?
C62 C61 C611 C616 153.3(2) . . . . ?
C62 C63 C621 C622 164.6(2) . . . . ?
C62 C63 C621 C626 -17.7(3) . . . . ?
C63 C621 C622 C623 179.7(3) . . . . ?
C63 C621 C626 C625 -179.3(3) . . . . ?
C71 C72 C73 O16 -6.8(3) . . . . ?
C71 C72 C73 C721 174.27(18) . . . . ?
C71 C711 C712 C713 -172.3(2) . . . . ?
C71 C711 C716 C715 172.9(2) . . . . ?
C72 C71 C711 C712 -20.4(3) . . . . ?
C72 C71 C711 C716 165.1(2) . . . . ?
C72 C73 C721 C722 -19.8(3) . . . . ?
C72 C73 C721 C726 161.8(2) . . . . ?
C73 C721 C722 C723 -177.0(2) . . . . ?
C73 C721 C726 K3 46.08(18) . . . 2_656 ?
C73 C721 C726 C725 177.1(2) . . . . ?
C81 C82 C83 O18 -1.7(3) . . . . ?
C81 C82 C83 C821 176.53(19) . . . . ?
C81 C811 C812 C813 -178.6(3) . . . . ?
C81 C811 C816 C815 179.3(3) . . . . ?
C82 C81 C811 C812 6.6(3) . . . . ?
C82 C81 C811 C816 -173.6(2) . . . . ?
C82 C83 C821 C822 -157.8(2) . . . . ?
C82 C83 C821 C826 24.7(3) . . . . ?
C83 C821 C822 C823 -178.3(2) . . . . ?
C83 C821 C826 C825 177.1(2) . . . . ?
C511 C51 C52 C53 -176.77(19) . . . . ?
C511 C512 C513 C514 0.0(5) . . . . ?
C512 C511 C516 C515 1.1(4) . . . . ?
C512 C513 C514 C515 0.1(5) . . . . ?
C513 C514 C515 C516 0.4(4) . . . . ?
C514 C515 C516 C511 -1.0(4) . . . . ?
C516 C511 C512 C513 -0.6(4) . . . . ?
C521 C522 C523 C524 0.1(5) . . . . ?
C522 C521 C526 C525 -1.1(4) . . . . ?
C522 C523 C524 C525 -0.4(5) . . . . ?
C523 C524 C525 C526 -0.1(5) . . . . ?
C524 C525 C526 C521 0.8(4) . . . . ?
C526 C521 C522 C523 0.6(4) . . . . ?
C611 C61 C62 C63 171.53(19) . . . . ?
C611 C612 C613 C614 -1.5(3) . . . . ?
C612 C611 C616 C615 0.6(3) . . . . ?
C612 C613 C614 C615 0.5(4) . . . . ?
C613 C614 C615 C616 1.1(4) . . . . ?
C614 C615 C616 C611 -1.7(4) . . . . ?
C616 C611 C612 C613 1.0(3) . . . . ?
C621 C622 C623 C624 -0.6(7) . . . . ?
C622 C621 C626 C625 -1.5(4) . . . . ?
C622 C623 C624 C625 -0.9(7) . . . . ?
C623 C624 C625 C626 1.2(7) . . . . ?
C624 C625 C626 C621 0.0(5) . . . . ?
C626 C621 C622 C623 1.8(5) . . . . ?
C711 C71 C72 C73 178.48(18) . . . . ?
C711 C712 C713 C714 -0.3(4) . . . . ?
C712 C711 C716 C715 -1.8(4) . . . . ?
C712 C713 C714 C715 -1.8(4) . . . . ?
C713 C714 C715 C716 2.1(4) . . . . ?
C714 C715 C716 C711 -0.2(4) . . . . ?
C716 C711 C712 C713 2.1(3) . . . . ?
C721 C722 C723 C724 -0.2(4) . . . . ?
C722 C721 C726 K3 -132.45(17) . . . 2_656 ?
C722 C721 C726 C725 -1.4(3) . . . . ?
C722 C723 C724 C725 -1.2(4) . . . . ?
C723 C724 C725 C726 1.3(4) . . . . ?
C724 C725 C726 K3 118.1(2) . . . 2_656 ?
C724 C725 C726 C721 0.0(4) . . . . ?
C726 C721 C722 C723 1.5(3) . . . . ?
C811 C81 C82 C83 -174.17(19) . . . . ?
C811 C812 C813 C814 -0.8(5) . . . . ?
C812 C811 C816 C815 -0.9(4) . . . . ?
C812 C813 C814 C815 -0.7(5) . . . . ?
C813 C814 C815 C816 1.4(5) . . . . ?
C814 C815 C816 C811 -0.5(5) . . . . ?
C816 C811 C812 C813 1.6(4) . . . . ?
C821 C822 C823 C824 1.5(4) . . . . ?
C822 C821 C826 C825 -0.5(3) . . . . ?
C822 C823 C824 C825 -1.2(4) . . . . ?
C823 C824 C825 C826 0.0(4) . . . . ?
C824 C825 C826 C821 0.8(4) . . . . ?
C826 C821 C822 C823 -0.7(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_ts186_4c
_database_code_depnum_ccdc_archive 'CCDC 1911026'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H38 Eu K O8'
_chemical_formula_sum            'C52 H38 Eu K O8'
_chemical_formula_weight         981.88
_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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

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

_cell_length_a                   13.6797(4)
_cell_length_b                   13.7983(3)
_cell_length_c                   23.4521(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.9380(10)
_cell_angle_gamma                90
_cell_volume                     4314.36(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0522 before and 0.0388 after correction. The Ratio of minimum to maximum transmission is 0.8615. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.793
_diffrn_reflns_theta_min         1.724
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10187
_reflns_number_total             11216
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+3.1786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0483
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.39139(2) 0.30329(2) 0.25166(2) 0.01451(3) Uani 1 1 d . . . . .
K1 K 0.45796(3) 0.03441(2) 0.27207(2) 0.02185(7) Uani 1 1 d . . . . .
O1 O 0.44757(9) 0.20713(8) 0.33553(5) 0.0206(2) Uani 1 1 d . . . . .
O2 O 0.52431(8) 0.38730(8) 0.31723(5) 0.0214(2) Uani 1 1 d . . . . .
O3 O 0.27914(9) 0.35454(8) 0.30739(5) 0.0227(2) Uani 1 1 d . . . . .
O4 O 0.35684(8) 0.46816(8) 0.22893(5) 0.0198(2) Uani 1 1 d . . . . .
O5 O 0.28952(8) 0.15843(8) 0.24614(5) 0.0204(2) Uani 1 1 d . . . . .
O6 O 0.25957(8) 0.30843(8) 0.16569(5) 0.0217(2) Uani 1 1 d . . . . .
O7 O 0.49462(9) 0.18912(8) 0.21143(5) 0.0225(2) Uani 1 1 d . . . . .
O8 O 0.51390(8) 0.34289(8) 0.18993(5) 0.0207(2) Uani 1 1 d . . . . .
C1 C 0.46318(12) 0.23494(12) 0.38863(7) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.50904(13) 0.32270(12) 0.40889(7) 0.0227(3) Uani 1 1 d . . . . .
H2 H 0.517262 0.337771 0.449214 0.027 Uiso 1 1 calc R . . . .
C3 C 0.54376(11) 0.39005(12) 0.37287(7) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.42794(12) 0.16744(12) 0.43001(7) 0.0216(3) Uani 1 1 d . . . . .
C5 C 0.46500(15) 0.16884(14) 0.49038(8) 0.0316(4) Uani 1 1 d . . . . .
H5 H 0.516849 0.212908 0.507151 0.038 Uiso 1 1 calc R . . . .
C6 C 0.42642(17) 0.10601(15) 0.52623(9) 0.0385(5) Uani 1 1 d . . . . .
H6 H 0.452308 0.106869 0.567348 0.046 Uiso 1 1 calc R . . . .
C7 C 0.35053(17) 0.04241(14) 0.50207(9) 0.0366(4) Uani 1 1 d . . . . .
H7 H 0.324216 -0.000353 0.526632 0.044 Uiso 1 1 calc R . . . .
C8 C 0.31264(15) 0.04072(14) 0.44220(9) 0.0322(4) Uani 1 1 d . . . . .
H8 H 0.260094 -0.002808 0.425710 0.039 Uiso 1 1 calc R . . . .
C9 C 0.35151(13) 0.10268(13) 0.40633(8) 0.0253(3) Uani 1 1 d . . . . .
H9 H 0.325781 0.100955 0.365205 0.030 Uiso 1 1 calc R . . . .
C10 C 0.60864(12) 0.47173(12) 0.40114(7) 0.0216(3) Uani 1 1 d . . . . .
C11 C 0.68091(13) 0.50930(13) 0.37366(8) 0.0263(3) Uani 1 1 d . . . . .
H11 H 0.689891 0.481324 0.338177 0.032 Uiso 1 1 calc R . . . .
C12 C 0.73952(16) 0.58704(15) 0.39781(9) 0.0358(4) Uani 1 1 d . . . . .
H12 H 0.789690 0.611248 0.379372 0.043 Uiso 1 1 calc R . . . .
C13 C 0.72538(19) 0.62979(16) 0.44883(10) 0.0451(5) Uani 1 1 d . . . . .
H13 H 0.763973 0.684785 0.464485 0.054 Uiso 1 1 calc R . . . .
C14 C 0.6556(2) 0.59261(17) 0.47667(10) 0.0485(6) Uani 1 1 d . . . . .
H14 H 0.646521 0.621280 0.511944 0.058 Uiso 1 1 calc R . . . .
C15 C 0.59826(16) 0.51311(15) 0.45333(9) 0.0371(5) Uani 1 1 d . . . . .
H15 H 0.551269 0.486699 0.473386 0.045 Uiso 1 1 calc R . . . .
C16 C 0.21305(11) 0.42029(12) 0.30081(7) 0.0195(3) Uani 1 1 d . . . . .
C17 C 0.20652(12) 0.49705(12) 0.26083(7) 0.0235(3) Uani 1 1 d . . . . .
H17 H 0.148970 0.537530 0.255122 0.028 Uiso 1 1 calc R . . . .
C18 C 0.27857(11) 0.51813(11) 0.22885(7) 0.0187(3) Uani 1 1 d . . . . .
C19 C 0.14074(12) 0.41511(12) 0.34036(7) 0.0220(3) Uani 1 1 d . . . . .
C20 C 0.15217(14) 0.34078(14) 0.38116(9) 0.0316(4) Uani 1 1 d . . . . .
H20 H 0.203362 0.293752 0.382513 0.038 Uiso 1 1 calc R . . . .
C21 C 0.08934(16) 0.33461(18) 0.42005(10) 0.0411(5) Uani 1 1 d . . . . .
H21 H 0.097595 0.283197 0.447656 0.049 Uiso 1 1 calc R . . . .
C22 C 0.01493(15) 0.40275(17) 0.41884(9) 0.0396(5) Uani 1 1 d . . . . .
H22 H -0.027028 0.399134 0.446032 0.047 Uiso 1 1 calc R . . . .
C23 C 0.00204(17) 0.47582(18) 0.37799(11) 0.0475(6) Uani 1 1 d . . . . .
H23 H -0.049539 0.522420 0.376674 0.057 Uiso 1 1 calc R . . . .
C24 C 0.06404(15) 0.48183(16) 0.33866(10) 0.0390(5) Uani 1 1 d . . . . .
H24 H 0.053919 0.532106 0.310275 0.047 Uiso 1 1 calc R . . . .
C25 C 0.26374(12) 0.60613(11) 0.19047(7) 0.0207(3) Uani 1 1 d . . . . .
C26 C 0.21528(14) 0.68916(13) 0.20398(9) 0.0302(4) Uani 1 1 d . . . . .
H26 H 0.191842 0.691904 0.239140 0.036 Uiso 1 1 calc R . . . .
C27 C 0.20123(15) 0.76799(14) 0.16598(10) 0.0363(4) Uani 1 1 d . . . . .
H27 H 0.168241 0.824443 0.175304 0.044 Uiso 1 1 calc R . . . .
C28 C 0.23504(15) 0.76445(14) 0.11484(9) 0.0347(4) Uani 1 1 d . . . . .
H28 H 0.224671 0.818258 0.088912 0.042 Uiso 1 1 calc R . . . .
C29 C 0.28395(14) 0.68294(13) 0.10116(8) 0.0305(4) Uani 1 1 d . . . . .
H29 H 0.307365 0.680816 0.065976 0.037 Uiso 1 1 calc R . . . .
C30 C 0.29877(12) 0.60407(12) 0.13906(7) 0.0240(3) Uani 1 1 d . . . . .
H30 H 0.333022 0.548366 0.129828 0.029 Uiso 1 1 calc R . . . .
C31 C 0.19414(11) 0.16256(11) 0.23726(7) 0.0192(3) Uani 1 1 d . . . . .
C32 C 0.13192(12) 0.22159(12) 0.19619(7) 0.0214(3) Uani 1 1 d . . . . .
H32 H 0.061969 0.222264 0.194749 0.026 Uiso 1 1 calc R . . . .
C33 C 0.16963(12) 0.28032(11) 0.15672(7) 0.0191(3) Uani 1 1 d . . . . .
C34 C 0.14491(12) 0.09352(13) 0.27127(7) 0.0240(3) Uani 1 1 d . . . . .
C35 C 0.17418(14) -0.00342(14) 0.27607(9) 0.0352(4) Uani 1 1 d . . . . .
H35 H 0.225434 -0.025598 0.257827 0.042 Uiso 1 1 calc R . . . .
C36 C 0.12837(18) -0.06754(18) 0.30752(12) 0.0543(7) Uani 1 1 d . . . . .
H36 H 0.146696 -0.134069 0.309690 0.065 Uiso 1 1 calc R . . . .
C37 C 0.05609(18) -0.0347(2) 0.33570(12) 0.0614(8) Uani 1 1 d . . . . .
H37 H 0.025692 -0.078553 0.357755 0.074 Uiso 1 1 calc R . . . .
C38 C 0.02807(16) 0.0612(2) 0.33190(9) 0.0507(7) Uani 1 1 d . . . . .
H38 H -0.020815 0.083556 0.351897 0.061 Uiso 1 1 calc R . . . .
C39 C 0.07092(13) 0.12579(16) 0.29894(8) 0.0329(4) Uani 1 1 d . . . . .
H39 H 0.049776 0.191527 0.295350 0.040 Uiso 1 1 calc R . . . .
C40 C 0.10269(12) 0.30716(11) 0.09898(7) 0.0195(3) Uani 1 1 d . . . . .
C41 C 0.00954(13) 0.26319(13) 0.07763(8) 0.0248(3) Uani 1 1 d . . . . .
H41 H -0.013896 0.215127 0.100332 0.030 Uiso 1 1 calc R . . . .
C42 C -0.04877(13) 0.28930(14) 0.02355(8) 0.0296(4) Uani 1 1 d . . . . .
H42 H -0.112308 0.259639 0.009616 0.036 Uiso 1 1 calc R . . . .
C43 C -0.01502(14) 0.35812(15) -0.01011(8) 0.0325(4) Uani 1 1 d . . . . .
H43 H -0.055509 0.376279 -0.046967 0.039 Uiso 1 1 calc R . . . .
C44 C 0.07802(15) 0.40071(15) 0.00991(8) 0.0337(4) Uani 1 1 d . . . . .
H44 H 0.102021 0.447060 -0.013626 0.040 Uiso 1 1 calc R . . . .
C45 C 0.13615(13) 0.37576(13) 0.06427(8) 0.0275(4) Uani 1 1 d . . . . .
H45 H 0.199526 0.405848 0.077961 0.033 Uiso 1 1 calc R . . . .
C46 C 0.53333(11) 0.25389(11) 0.18523(7) 0.0175(3) Uani 1 1 d . . . . .
C47 C 0.60231(11) 0.22291(12) 0.14699(7) 0.0193(3) Uani 1 1 d . . . . .
C48 C 0.65395(14) 0.29137(13) 0.12164(8) 0.0280(4) Uani 1 1 d . . . . .
H48 H 0.646806 0.358398 0.129019 0.034 Uiso 1 1 calc R . . . .
C49 C 0.71622(16) 0.26151(16) 0.08539(10) 0.0381(5) Uani 1 1 d . . . . .
H49 H 0.752169 0.308120 0.068378 0.046 Uiso 1 1 calc R . . . .
C50 C 0.72566(16) 0.16361(16) 0.07419(9) 0.0382(5) Uani 1 1 d . . . . .
H50 H 0.767548 0.143335 0.049137 0.046 Uiso 1 1 calc R . . . .
C51 C 0.67446(15) 0.09570(15) 0.09928(9) 0.0343(4) Uani 1 1 d . . . . .
H51 H 0.681095 0.028772 0.091407 0.041 Uiso 1 1 calc R . . . .
C52 C 0.61314(13) 0.12477(13) 0.13605(8) 0.0264(3) Uani 1 1 d . . . . .
H52 H 0.578668 0.077731 0.153708 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 K1 3.9038(3) 2_655 ?
Eu1 K1 3.8247(3) . ?
Eu1 O1 2.3543(11) . ?
Eu1 O2 2.4005(11) . ?
Eu1 O3 2.3376(11) . ?
Eu1 O4 2.3601(11) . ?
Eu1 O5 2.4236(11) . ?
Eu1 O6 2.3861(11) . ?
Eu1 O7 2.4419(11) . ?
Eu1 O8 2.5079(11) . ?
Eu1 C46 2.8315(15) . ?
K1 O1 2.8302(12) . ?
K1 O2 2.9651(12) 2_645 ?
K1 O4 2.6983(11) 2_645 ?
K1 O5 2.8249(11) . ?
K1 O7 2.6741(12) . ?
K1 O8 2.7878(12) 2_645 ?
K1 C11 3.5358(18) 2_645 ?
O1 C1 1.2747(19) . ?
O2 C3 1.2725(19) . ?
O3 C16 1.2656(19) . ?
O4 C18 1.2731(18) . ?
O5 C31 1.2757(18) . ?
O6 C33 1.2620(19) . ?
O7 C46 1.2659(19) . ?
O8 C46 1.2665(19) . ?
C1 C2 1.397(2) . ?
C1 C4 1.500(2) . ?
C2 C3 1.408(2) . ?
C3 C10 1.495(2) . ?
C4 C5 1.393(2) . ?
C4 C9 1.393(2) . ?
C5 C6 1.391(3) . ?
C6 C7 1.380(3) . ?
C7 C8 1.384(3) . ?
C8 C9 1.386(2) . ?
C10 C11 1.395(2) . ?
C10 C15 1.387(2) . ?
C11 C12 1.382(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.371(3) . ?
C14 C15 1.388(3) . ?
C16 C17 1.404(2) . ?
C16 C19 1.501(2) . ?
C17 C18 1.396(2) . ?
C18 C25 1.498(2) . ?
C19 C20 1.388(2) . ?
C19 C24 1.390(2) . ?
C20 C21 1.389(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.375(3) . ?
C23 C24 1.388(3) . ?
C25 C26 1.395(2) . ?
C25 C30 1.394(2) . ?
C26 C27 1.392(3) . ?
C27 C28 1.380(3) . ?
C28 C29 1.383(3) . ?
C29 C30 1.391(2) . ?
C31 C32 1.396(2) . ?
C31 C34 1.496(2) . ?
C32 C33 1.412(2) . ?
C33 C40 1.501(2) . ?
C34 C35 1.394(3) . ?
C34 C39 1.392(3) . ?
C35 C36 1.388(3) . ?
C36 C37 1.383(4) . ?
C37 C38 1.375(4) . ?
C38 C39 1.392(3) . ?
C40 C41 1.399(2) . ?
C40 C45 1.391(2) . ?
C41 C42 1.386(2) . ?
C42 C43 1.379(3) . ?
C43 C44 1.385(3) . ?
C44 C45 1.386(3) . ?
C46 C47 1.502(2) . ?
C47 C48 1.390(2) . ?
C47 C52 1.392(2) . ?
C48 C49 1.394(2) . ?
C49 C50 1.388(3) . ?
C50 C51 1.378(3) . ?
C51 C52 1.390(2) . ?

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
K1 Eu1 K1 133.769(3) . 2_655 ?
O1 Eu1 K1 47.52(3) . . ?
O1 Eu1 K1 119.70(3) . 2_655 ?
O1 Eu1 O2 71.23(4) . . ?
O1 Eu1 O4 138.02(4) . . ?
O1 Eu1 O5 69.88(4) . . ?
O1 Eu1 O6 140.01(4) . . ?
O1 Eu1 O7 81.39(4) . . ?
O1 Eu1 O8 118.02(4) . . ?
O1 Eu1 C46 100.85(4) . . ?
O2 Eu1 K1 105.26(3) . . ?
O2 Eu1 K1 49.35(3) . 2_655 ?
O2 Eu1 O5 140.94(4) . . ?
O2 Eu1 O7 97.95(4) . . ?
O2 Eu1 O8 75.90(4) . . ?
O2 Eu1 C46 87.38(4) . . ?
O3 Eu1 K1 105.45(3) . 2_655 ?
O3 Eu1 K1 113.03(3) . . ?
O3 Eu1 O1 80.55(4) . . ?
O3 Eu1 O2 89.66(4) . . ?
O3 Eu1 O4 73.22(4) . . ?
O3 Eu1 O5 80.65(4) . . ?
O3 Eu1 O6 89.81(4) . . ?
O3 Eu1 O7 156.97(4) . . ?
O3 Eu1 O8 149.81(4) . . ?
O3 Eu1 C46 176.11(4) . . ?
O4 Eu1 K1 42.76(3) . 2_655 ?
O4 Eu1 K1 173.38(3) . . ?
O4 Eu1 O2 76.35(4) . . ?
O4 Eu1 O5 134.37(4) . . ?
O4 Eu1 O6 72.86(4) . . ?
O4 Eu1 O7 129.68(4) . . ?
O4 Eu1 O8 77.61(4) . . ?
O4 Eu1 C46 103.60(4) . . ?
O5 Eu1 K1 169.03(3) . 2_655 ?
O5 Eu1 K1 47.51(3) . . ?
O5 Eu1 O7 79.78(4) . . ?
O5 Eu1 O8 126.83(4) . . ?
O5 Eu1 C46 103.24(4) . . ?
O6 Eu1 K1 104.37(3) . . ?
O6 Eu1 K1 100.28(3) . 2_655 ?
O6 Eu1 O2 147.96(4) . . ?
O6 Eu1 O5 70.28(4) . . ?
O6 Eu1 O7 94.92(4) . . ?
O6 Eu1 O8 88.97(4) . . ?
O6 Eu1 C46 91.37(4) . . ?
O7 Eu1 K1 95.88(3) . 2_655 ?
O7 Eu1 K1 43.98(3) . . ?
O7 Eu1 O8 53.02(4) . . ?
O7 Eu1 C46 26.48(4) . . ?
O8 Eu1 K1 45.36(3) . 2_655 ?
O8 Eu1 K1 96.45(3) . . ?
O8 Eu1 C46 26.57(4) . . ?
C46 Eu1 K1 70.24(3) . . ?
C46 Eu1 K1 70.69(3) . 2_655 ?
Eu1 K1 Eu1 153.262(10) . 2_645 ?
O1 K1 Eu1 37.85(2) . . ?
O1 K1 Eu1 148.55(3) . 2_645 ?
O1 K1 O2 165.82(3) . 2_645 ?
O1 K1 C11 120.76(4) . 2_645 ?
O2 K1 Eu1 37.89(2) 2_645 2_645 ?
O2 K1 Eu1 129.09(2) 2_645 . ?
O2 K1 C11 50.32(4) 2_645 2_645 ?
O4 K1 Eu1 36.43(2) 2_645 2_645 ?
O4 K1 Eu1 121.68(3) 2_645 . ?
O4 K1 O1 116.59(3) 2_645 . ?
O4 K1 O2 62.39(3) 2_645 2_645 ?
O4 K1 O5 157.75(4) 2_645 . ?
O4 K1 O8 67.60(3) 2_645 2_645 ?
O4 K1 C11 105.12(4) 2_645 2_645 ?
O5 K1 Eu1 39.24(2) . . ?
O5 K1 Eu1 153.55(3) . 2_645 ?
O5 K1 O1 57.89(3) . . ?
O5 K1 O2 117.03(3) . 2_645 ?
O5 K1 C11 67.38(4) . 2_645 ?
O7 K1 Eu1 114.11(3) . 2_645 ?
O7 K1 Eu1 39.36(2) . . ?
O7 K1 O1 69.20(3) . . ?
O7 K1 O2 96.67(4) . 2_645 ?
O7 K1 O4 88.72(4) . 2_645 ?
O7 K1 O5 69.08(3) . . ?
O7 K1 O8 153.88(4) . 2_645 ?
O7 K1 C11 71.84(4) . 2_645 ?
O8 K1 Eu1 166.28(3) 2_645 . ?
O8 K1 Eu1 39.80(2) 2_645 2_645 ?
O8 K1 O1 130.52(3) 2_645 . ?
O8 K1 O2 63.23(3) 2_645 2_645 ?
O8 K1 O5 133.68(3) 2_645 . ?
O8 K1 C11 102.83(4) 2_645 2_645 ?
C11 K1 Eu1 88.21(3) 2_645 2_645 ?
C11 K1 Eu1 84.99(3) 2_645 . ?
Eu1 O1 K1 94.63(4) . . ?
C1 O1 Eu1 126.76(10) . . ?
C1 O1 K1 138.60(10) . . ?
Eu1 O2 K1 92.76(4) . 2_655 ?
C3 O2 Eu1 128.74(10) . . ?
C3 O2 K1 132.25(10) . 2_655 ?
C16 O3 Eu1 133.59(10) . . ?
Eu1 O4 K1 100.81(4) . 2_655 ?
C18 O4 Eu1 130.41(10) . . ?
C18 O4 K1 127.40(10) . 2_655 ?
Eu1 O5 K1 93.24(3) . . ?
C31 O5 Eu1 121.78(10) . . ?
C31 O5 K1 144.82(10) . . ?
C33 O6 Eu1 130.99(10) . . ?
Eu1 O7 K1 96.66(4) . . ?
C46 O7 Eu1 94.19(9) . . ?
C46 O7 K1 166.03(10) . . ?
Eu1 O8 K1 94.83(4) . 2_655 ?
C46 O8 Eu1 91.12(9) . . ?
C46 O8 K1 158.48(10) . 2_655 ?
O1 C1 C2 123.87(15) . . ?
O1 C1 C4 115.93(14) . . ?
C2 C1 C4 120.20(15) . . ?
C1 C2 C3 123.65(15) . . ?
O2 C3 C2 125.05(15) . . ?
O2 C3 C10 116.39(14) . . ?
C2 C3 C10 118.56(14) . . ?
C5 C4 C1 123.52(15) . . ?
C9 C4 C1 117.48(15) . . ?
C9 C4 C5 118.96(16) . . ?
C6 C5 C4 120.30(18) . . ?
C7 C6 C5 120.02(18) . . ?
C6 C7 C8 120.24(17) . . ?
C7 C8 C9 119.86(18) . . ?
C8 C9 C4 120.62(17) . . ?
C11 C10 C3 119.16(15) . . ?
C15 C10 C3 122.28(15) . . ?
C15 C10 C11 118.55(16) . . ?
C10 C11 K1 101.53(11) . 2_655 ?
C12 C11 K1 117.19(12) . 2_655 ?
C12 C11 C10 120.34(17) . . ?
C11 C12 C13 120.25(18) . . ?
C14 C13 C12 119.90(19) . . ?
C13 C14 C15 120.0(2) . . ?
C10 C15 C14 120.86(18) . . ?
O3 C16 C17 123.98(14) . . ?
O3 C16 C19 116.24(14) . . ?
C17 C16 C19 119.75(14) . . ?
C18 C17 C16 124.67(15) . . ?
O4 C18 C17 125.52(14) . . ?
O4 C18 C25 116.14(14) . . ?
C17 C18 C25 118.34(14) . . ?
C20 C19 C16 118.24(15) . . ?
C20 C19 C24 118.49(16) . . ?
C24 C19 C16 123.26(16) . . ?
C19 C20 C21 120.50(18) . . ?
C22 C21 C20 120.4(2) . . ?
C23 C22 C21 119.50(18) . . ?
C22 C23 C24 120.3(2) . . ?
C23 C24 C19 120.74(19) . . ?
C26 C25 C18 122.45(16) . . ?
C30 C25 C18 118.47(14) . . ?
C30 C25 C26 119.08(16) . . ?
C27 C26 C25 120.05(19) . . ?
C28 C27 C26 120.26(18) . . ?
C27 C28 C29 120.29(17) . . ?
C28 C29 C30 119.80(18) . . ?
C29 C30 C25 120.50(17) . . ?
O5 C31 C32 125.60(15) . . ?
O5 C31 C34 116.78(14) . . ?
C32 C31 C34 117.51(14) . . ?
C31 C32 C33 122.11(14) . . ?
O6 C33 C32 123.55(15) . . ?
O6 C33 C40 116.72(14) . . ?
C32 C33 C40 119.63(14) . . ?
C35 C34 C31 119.92(16) . . ?
C39 C34 C31 120.39(17) . . ?
C39 C34 C35 119.68(17) . . ?
C36 C35 C34 119.9(2) . . ?
C37 C36 C35 120.1(2) . . ?
C38 C37 C36 120.2(2) . . ?
C37 C38 C39 120.4(2) . . ?
C38 C39 C34 119.6(2) . . ?
C41 C40 C33 122.59(15) . . ?
C45 C40 C33 118.79(14) . . ?
C45 C40 C41 118.58(15) . . ?
C42 C41 C40 120.41(16) . . ?
C43 C42 C41 120.32(17) . . ?
C42 C43 C44 119.89(17) . . ?
C43 C44 C45 120.04(18) . . ?
C44 C45 C40 120.73(17) . . ?
O7 C46 Eu1 59.33(8) . . ?
O7 C46 O8 121.57(14) . . ?
O7 C46 C47 118.42(14) . . ?
O8 C46 Eu1 62.32(8) . . ?
O8 C46 C47 120.01(14) . . ?
C47 C46 Eu1 175.48(11) . . ?
C48 C47 C46 120.61(15) . . ?
C48 C47 C52 119.80(15) . . ?
C52 C47 C46 119.58(14) . . ?
C47 C48 C49 119.90(17) . . ?
C50 C49 C48 119.92(18) . . ?
C51 C50 C49 120.22(17) . . ?
C50 C51 C52 120.24(18) . . ?
C51 C52 C47 119.92(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ekii
_database_code_depnum_ccdc_archive 'CCDC 1911030'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C150 H115 O25 Sm5, 3.5(C H2 Cl2)'
_chemical_formula_sum            'C153.50 H122 Cl7 O25 Sm5'
_chemical_formula_weight         3366.40
_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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.1650(11)
_cell_length_b                   17.4192(6)
_cell_length_c                   36.6500(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.372(2)
_cell_angle_gamma                90
_cell_volume                     13919.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9111
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.502
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6688
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            107404
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.496
_diffrn_ambient_temperature      150(2)
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19576
_reflns_number_total             26411
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.409
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1861
_refine_ls_number_reflns         26411
_refine_ls_number_restraints     1428
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+262.8477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT971_ekii                
;
PROBLEM: Check Calcd Resid. Dens. From O4 2.51 eA-3
RESPONSE: Five residual peaks were found over all
faces of Sm5 square pyramid. They can be due to non-merohedral
twinning of the crystal, which was failed to resolve.
However, the presence of these peaks does not affect
overall geometry of the molecule.
;
# end Validation Reply Form

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C4S, Cl6S}
3. Restrained distances
 Cl10-C5S = Cl9S-C5S
 1.771 with sigma of 0.01
 Cl10-Cl9S
 2.916 with sigma of 0.03
 C160-C147 = C154-C147
 1.5 with sigma of 0.02
 C75-C82 = C75-C88
 1.5 with sigma of 0.02
 C54-C67 = C54-C61
 1.5 with sigma of 0.02
 C111-C118 = C124-C111
 1.5 with sigma of 0.02
 Cl8S-Cl7S
 2.92 with sigma of 0.02
 Cl6S-Cl5S
 2.92 with sigma of 0.02
 Cl8S-C4S = Cl7S-C4S
 1.77 with sigma of 0.02
 Cl6S-C3S = Cl5S-C3S
 1.77 with sigma of 0.02
4. Rigid bond restraints
 C61, C62, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C67, C68, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C118, C123
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C124, C129
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C154, C159, C158, C157, C156, C155, C58, C21, C99, C137, C67, C68, C69, C70,
 C71, C72, C100, C24, C172, C47, C149, C113, C124, C129, C128, C127, C126, C125,
  C150, C74, C57, C59, C174, C22, C101, C82, C83, C84, C85, C86, C87, C116, C13,
  C114, C152, C23, C48, C14, C151, C173, C51, C115, C49, C1S, C50, Cl4S, Cl3S,
 C2S, Cl8S, Cl7S, C4S, Cl10, Cl9S, C5S, C88, C93, C92, C91, C90, C89, C160, C165
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C82, C83, C84, C85, C86, C87, C116, C13, C114, C152, C23, C48, C14, C151,
 C173, C51, C115, C49, C1S, C50, Cl4S, Cl3S, C2S, Cl8S, Cl7S, C4S, Cl10, Cl9S,
 C5S, C88, C93
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C35, C36, C37, C38, C39, C15, C108, C20, C142, C153, C56, C12, C60, C102,
  C136, C46, C80, C171, C28, C117, C75, C154, C159, C158, C157, C156, C155, C58,
  C21, C99, C137, C67, C68, C69, C70, C71, C72, C100, C24, C172, C47, C149,
 C113, C124, C129, C128, C127, C126, C125, C150, C74, C57, C59, C174, C22, C101,
  C82, C83, C84, C85, C86, C87, C116, C13, C114, C152, C23, C48, C14, C151,
 C173, C51, C115, C49, C1S, C50, Cl4S, Cl3S, C2S, Cl8S, Cl7S, C4S, Cl10, Cl9S,
 C5S, C88, C93, C92, C91, C90, C89, C160, C165, C164, C163, C162, C161, C40,
 C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C168, C175, C176, C177, C178, C179, C180, C141, C135, C106, C5, C7, C105, C29,
  C147, C144, C32, C140, C146, C6, C107, C138, C19, C27, C8, C148, C33, C81,
 C143, C34, C35, C36, C37, C38, C39, C15, C108, C20, C142, C153, C56, C12, C60,
 C102, C136, C46, C80, C171, C28, C117, C75, C154, C159, C158, C157, C156, C155,
  C58, C21, C99, C137, C67, C68, C69, C70, C71, C72, C100, C24, C172, C47, C149,
  C113, C124, C129, C128, C127, C126, C125, C150, C74, C57, C59, C174, C22,
 C101, C82, C83, C84, C85, C86, C87, C116, C13, C114, C152, C23, C48, C14, C151,
  C173, C51, C115, C49, C1S, C50, Cl4S, Cl3S, C2S, Cl8S, Cl7S, C4S, Cl10, Cl9S,
 C5S, C88, C93, C92, C91, C90, C89, C160, C165, C164, C163, C162, C161, C40,
 C41, C42, C43, C44, C45, C181, C182, C183, C184, C185, C186
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C118 \\sim C123: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C124 \\sim C129: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C154 \\sim C159 \\sim C158 \\sim C157 \\sim C156 \\sim C155 \\sim C58 \\sim C21
\\sim C99 \\sim C137 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim
C72 \\sim C100 \\sim C24 \\sim C172 \\sim C47 \\sim C149 \\sim C113 \\sim C124
\\sim C129 \\sim C128 \\sim C127 \\sim C126 \\sim C125 \\sim C150 \\sim C74
\\sim C57 \\sim C59 \\sim C174 \\sim C22 \\sim C101 \\sim C82 \\sim C83 \\sim
C84 \\sim C85 \\sim C86 \\sim C87 \\sim C116 \\sim C13 \\sim C114 \\sim C152
\\sim C23 \\sim C48 \\sim C14 \\sim C151 \\sim C173 \\sim C51 \\sim C115 \\sim
C49 \\sim C1S \\sim C50 \\sim Cl4S \\sim Cl3S \\sim C2S \\sim Cl8S \\sim Cl7S
\\sim C4S \\sim Cl10 \\sim Cl9S \\sim C5S \\sim C88 \\sim C93 \\sim C92 \\sim
C91 \\sim C90 \\sim C89 \\sim C160 \\sim C165: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C116 \\sim C13
\\sim C114 \\sim C152 \\sim C23 \\sim C48 \\sim C14 \\sim C151 \\sim C173 \\sim
C51 \\sim C115 \\sim C49 \\sim C1S \\sim C50 \\sim Cl4S \\sim Cl3S \\sim C2S
\\sim Cl8S \\sim Cl7S \\sim C4S \\sim Cl10 \\sim Cl9S \\sim C5S \\sim C88 \\sim
C93: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C15 \\sim C108
\\sim C20 \\sim C142 \\sim C153 \\sim C56 \\sim C12 \\sim C60 \\sim C102 \\sim
C136 \\sim C46 \\sim C80 \\sim C171 \\sim C28 \\sim C117 \\sim C75 \\sim C154
\\sim C159 \\sim C158 \\sim C157 \\sim C156 \\sim C155 \\sim C58 \\sim C21
\\sim C99 \\sim C137 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim
C72 \\sim C100 \\sim C24 \\sim C172 \\sim C47 \\sim C149 \\sim C113 \\sim C124
\\sim C129 \\sim C128 \\sim C127 \\sim C126 \\sim C125 \\sim C150 \\sim C74
\\sim C57 \\sim C59 \\sim C174 \\sim C22 \\sim C101 \\sim C82 \\sim C83 \\sim
C84 \\sim C85 \\sim C86 \\sim C87 \\sim C116 \\sim C13 \\sim C114 \\sim C152
\\sim C23 \\sim C48 \\sim C14 \\sim C151 \\sim C173 \\sim C51 \\sim C115 \\sim
C49 \\sim C1S \\sim C50 \\sim Cl4S \\sim Cl3S \\sim C2S \\sim Cl8S \\sim Cl7S
\\sim C4S \\sim Cl10 \\sim Cl9S \\sim C5S \\sim C88 \\sim C93 \\sim C92 \\sim
C91 \\sim C90 \\sim C89 \\sim C160 \\sim C165 \\sim C164 \\sim C163 \\sim C162
\\sim C161 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C168 \\sim C175 \\sim C176 \\sim C177 \\sim C178 \\sim C179 \\sim C180 \\sim
C141 \\sim C135 \\sim C106 \\sim C5 \\sim C7 \\sim C105 \\sim C29 \\sim C147
\\sim C144 \\sim C32 \\sim C140 \\sim C146 \\sim C6 \\sim C107 \\sim C138 \\sim
C19 \\sim C27 \\sim C8 \\sim C148 \\sim C33 \\sim C81 \\sim C143 \\sim C34
\\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C15 \\sim C108 \\sim
C20 \\sim C142 \\sim C153 \\sim C56 \\sim C12 \\sim C60 \\sim C102 \\sim C136
\\sim C46 \\sim C80 \\sim C171 \\sim C28 \\sim C117 \\sim C75 \\sim C154 \\sim
C159 \\sim C158 \\sim C157 \\sim C156 \\sim C155 \\sim C58 \\sim C21 \\sim C99
\\sim C137 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim
C100 \\sim C24 \\sim C172 \\sim C47 \\sim C149 \\sim C113 \\sim C124 \\sim C129
\\sim C128 \\sim C127 \\sim C126 \\sim C125 \\sim C150 \\sim C74 \\sim C57
\\sim C59 \\sim C174 \\sim C22 \\sim C101 \\sim C82 \\sim C83 \\sim C84 \\sim
C85 \\sim C86 \\sim C87 \\sim C116 \\sim C13 \\sim C114 \\sim C152 \\sim C23
\\sim C48 \\sim C14 \\sim C151 \\sim C173 \\sim C51 \\sim C115 \\sim C49 \\sim
C1S \\sim C50 \\sim Cl4S \\sim Cl3S \\sim C2S \\sim Cl8S \\sim Cl7S \\sim C4S
\\sim Cl10 \\sim Cl9S \\sim C5S \\sim C88 \\sim C93 \\sim C92 \\sim C91 \\sim
C90 \\sim C89 \\sim C160 \\sim C165 \\sim C164 \\sim C163 \\sim C162 \\sim C161
\\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C181 \\sim
C182 \\sim C183 \\sim C184 \\sim C185 \\sim C186: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uiso(Cl5S) = Uiso(Cl7S) = Uiso(Cl6S) = Uiso(Cl8S)
Uiso(C4S) = Uiso(C3S)
6. Others
 Sof(C82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(H85)=Sof(C86)=
 Sof(H86)=Sof(C87)=Sof(H87)=1-FVAR(1)
 Sof(C88)=Sof(C93)=Sof(H93)=Sof(C92)=Sof(H92)=Sof(C91)=Sof(H91)=Sof(C90)=
 Sof(H90)=Sof(C89)=Sof(H89)=FVAR(1)
 Sof(C154)=Sof(C159)=Sof(H159)=Sof(C158)=Sof(H158)=Sof(C157)=Sof(H157)=
 Sof(C156)=Sof(H156)=Sof(C155)=Sof(H155)=1-FVAR(2)
 Sof(C160)=Sof(C165)=Sof(H165)=Sof(C164)=Sof(H164)=Sof(C163)=Sof(H163)=
 Sof(C162)=Sof(H162)=Sof(C161)=Sof(H161)=FVAR(2)
 Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(H39)=1-FVAR(3)
 Sof(C40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(H44)=Sof(C45)=Sof(H45)=FVAR(3)
 Sof(C175)=Sof(C176)=Sof(H176)=Sof(C177)=Sof(H177)=Sof(C178)=Sof(H178)=
 Sof(C179)=Sof(H179)=Sof(C180)=Sof(H180)=1-FVAR(4)
 Sof(C181)=Sof(C182)=Sof(H182)=Sof(C183)=Sof(H183)=Sof(C184)=Sof(H184)=
 Sof(C185)=Sof(H185)=Sof(C186)=Sof(H186)=FVAR(4)
 Sof(C67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=Sof(C71)=
 Sof(H71)=Sof(C72)=Sof(H72)=1-FVAR(5)
 Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=
 Sof(H65)=Sof(C66)=Sof(H66)=FVAR(5)
 Sof(C124)=Sof(C129)=Sof(H129)=Sof(C128)=Sof(H128)=Sof(C127)=Sof(H127)=
 Sof(C126)=Sof(H126)=Sof(C125)=Sof(H125)=1-FVAR(6)
 Sof(C118)=Sof(C123)=Sof(H123)=Sof(C122)=Sof(H122)=Sof(C121)=Sof(H121)=
 Sof(C120)=Sof(H120)=Sof(C119)=Sof(H119)=FVAR(6)
 Sof(Cl6S)=Sof(Cl5S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=1-FVAR(7)
 Sof(Cl8S)=Sof(Cl7S)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(7)
 Fixed Sof: Cl10(0.5) Cl9S(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C3S(H3SA,H3SB)
7.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C9(H9), C77(H77), C131(H131), C98(H98), C2(H2), C134(H134),
 C78(H78), C95(H95), C53(H53), C104(H104), C30(H30), C26(H26), C11(H11),
 C167(H167), C79(H79), C110(H110), C170(H170), C176(H176), C177(H177),
 C178(H178), C179(H179), C180(H180), C141(H141), C135(H135), C106(H106), C5(H5),
  C7(H7), C105(H105), C29(H29), C144(H144), C32(H32), C140(H140), C146(H146),
 C6(H6), C107(H107), C138(H138), C27(H27), C8(H8), C81(H81), C143(H143),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C15(H15), C108(H108),
 C20(H20), C142(H142), C153(H153), C56(H56), C12(H12), C60(H60), C102(H102),
 C136(H136), C80(H80), C171(H171), C28(H28), C117(H117), C159(H159), C158(H158),
  C157(H157), C156(H156), C155(H155), C58(H58), C21(H21), C99(H99), C137(H137),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C100(H100), C24(H24),
 C172(H172), C47(H47), C149(H149), C113(H113), C129(H129), C128(H128),
 C127(H127), C126(H126), C125(H125), C150(H150), C74(H74), C57(H57), C59(H59),
 C174(H174), C22(H22), C101(H101), C83(H83), C84(H84), C85(H85), C86(H86),
 C87(H87), C116(H116), C13(H13), C114(H114), C152(H152), C23(H23), C48(H48),
 C14(H14), C151(H151), C173(H173), C51(H51), C115(H115), C49(H49), C50(H50),
 C93(H93), C92(H92), C91(H91), C90(H90), C89(H89), C165(H165), C164(H164),
 C163(H163), C162(H162), C161(H161), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C182(H182), C183(H183), C184(H184), C185(H185), C186(H186), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C123(H123), C122(H122), C121(H121),
 C120(H120), C119(H119)
7.c Fitted hexagon refined as free rotating group:
 C175(C176,C177,C178,C179,C180), C34(C35,C36,C37,C38,C39), C154(C159,C158,C157,
 C156,C155), C67(C68,C69,C70,C71,C72), C124(C129,C128,C127,C126,C125), C82(C83,
 C84,C85,C86,C87), C88(C93,C92,C91,C90,C89), C160(C165,C164,C163,C162,C161),
 C40(C41,C42,C43,C44,C45), C181(C182,C183,C184,C185,C186), C61(C62,C63,C64,C65,
 C66), C118(C123,C122,C121,C120,C119)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm3 Sm 0.24172(2) 0.70389(3) 0.06915(2) 0.02814(13) Uani 1 1 d . . . . .
Sm2 Sm 0.19152(2) 0.70369(3) 0.15858(2) 0.02629(12) Uani 1 1 d . . . . .
Sm5 Sm 0.24593(2) 0.90108(3) 0.17264(2) 0.02395(12) Uani 1 1 d . . . . .
Sm4 Sm 0.30326(2) 0.89802(3) 0.08477(2) 0.02514(12) Uani 1 1 d . . . . .
Sm1 Sm 0.36613(2) 0.74243(3) 0.15916(2) 0.02438(12) Uani 1 1 d . . . . .
Cl2S Cl 0.0097(3) 0.4055(4) 0.20910(17) 0.1176(18) Uiso 1 1 d . . . . .
Cl1S Cl 0.1274(3) 0.4194(4) 0.2562(2) 0.137(2) Uiso 1 1 d . . . . .
O1 O 0.2774(3) 0.6635(4) 0.13130(18) 0.0262(14) Uani 1 1 d . . . . .
O4 O 0.2791(3) 0.7731(3) 0.18921(17) 0.0222(14) Uani 1 1 d . . . . .
O3 O 0.3377(3) 0.8792(3) 0.14940(17) 0.0213(13) Uani 1 1 d . . . . .
O2 O 0.3365(3) 0.7688(4) 0.09286(18) 0.0267(15) Uani 1 1 d . . . . .
O5 O 0.2253(3) 0.8077(4) 0.11543(18) 0.0282(15) Uani 1 1 d . . . . .
O15 O 0.1699(4) 0.6744(4) 0.0157(2) 0.0396(18) Uani 1 1 d . . . . .
O14 O 0.2460(4) 0.5721(4) 0.0612(2) 0.0424(19) Uani 1 1 d . . . . .
O13 O 0.1460(3) 0.6783(4) 0.09501(19) 0.0343(17) Uani 1 1 d . . . . .
O12 O 0.1893(3) 0.5680(4) 0.1505(2) 0.0359(17) Uani 1 1 d . . . . .
O11 O 0.0920(3) 0.6720(4) 0.1653(2) 0.0407(19) Uani 1 1 d . . . . .
O10 O 0.1935(3) 0.6778(4) 0.2214(2) 0.0380(18) Uani 1 1 d . . . . .
O25 O 0.1493(3) 0.8336(4) 0.16689(19) 0.0295(15) Uani 1 1 d . . . . .
O24 O 0.2259(3) 0.8785(4) 0.2336(2) 0.0366(17) Uani 1 1 d . . . . .
O22 O 0.1852(3) 1.0057(4) 0.1839(2) 0.0425(19) Uani 1 1 d . . . . .
O23 O 0.3113(3) 0.9980(4) 0.1988(2) 0.0340(17) Uani 1 1 d . . . . .
O21 O 0.2277(3) 0.9659(4) 0.1109(2) 0.0303(16) Uani 1 1 d . . . . .
O20 O 0.3486(3) 1.0158(4) 0.11028(19) 0.0304(16) Uani 1 1 d . . . . .
O19 O 0.2881(3) 0.9850(4) 0.0354(2) 0.0397(18) Uani 1 1 d . . . . .
O18 O 0.3801(3) 0.8772(4) 0.04958(19) 0.0354(17) Uani 1 1 d . . . . .
O17 O 0.2255(3) 0.8295(4) 0.0402(2) 0.0314(16) Uani 1 1 d . . . . .
O16 O 0.2989(3) 0.7089(4) 0.0192(2) 0.0387(18) Uani 1 1 d . . . . .
O8 O 0.4171(3) 0.6436(4) 0.1324(2) 0.0353(17) Uani 1 1 d . . . . .
O9 O 0.3709(3) 0.6328(4) 0.19883(19) 0.0307(16) Uani 1 1 d . . . . .
O6 O 0.4593(3) 0.8076(4) 0.15482(19) 0.0303(15) Uani 1 1 d . . . . .
O7 O 0.4080(3) 0.7933(4) 0.21789(19) 0.0315(16) Uani 1 1 d . . . . .
C133 C 0.3687(5) 1.1437(6) 0.1285(3) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.4384(4) 0.8525(5) 0.2283(3) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.3844(5) 0.5320(5) 0.1589(3) 0.036(3) Uani 1 1 d . . . . .
H17 H 0.375643 0.479062 0.154426 0.044 Uiso 1 1 calc R . . . .
C25 C 0.3534(4) 0.5094(6) 0.2200(3) 0.028(2) Uani 1 1 d . . . . .
C3 C 0.4827(4) 0.8664(6) 0.1715(3) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.4324(4) 0.8816(6) 0.2660(3) 0.029(2) Uani 1 1 d . . . . .
C96 C 0.2165(4) 0.8427(6) 0.0044(3) 0.029(2) Uani 1 1 d . . . . .
C9 C 0.4610(5) 0.9487(6) 0.2817(3) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.487685 0.976305 0.268899 0.043 Uiso 1 1 calc R . . . .
C130 C 0.3255(5) 1.0801(6) 0.1160(3) 0.032(2) Uani 1 1 d . . . . .
C52 C 0.1565(5) 0.5241(6) 0.1284(3) 0.037(3) Uani 1 1 d . . . . .
C18 C 0.3717(5) 0.5617(6) 0.1918(3) 0.031(2) Uani 1 1 d . . . . .
C73 C 0.1581(5) 0.6165(6) -0.0054(3) 0.042(3) Uani 1 1 d . . . . .
C77 C 0.0988(5) 0.7038(7) -0.0516(3) 0.043(3) Uani 1 1 d . . . . .
H77 H 0.115840 0.745355 -0.036334 0.051 Uiso 1 1 calc R . . . .
C103 C 0.1698(5) 0.9043(6) -0.0087(3) 0.034(2) Uani 1 1 d . . . . .
C109 C 0.3961(5) 0.9066(7) 0.0214(3) 0.043(3) Uani 1 1 d . . . . .
C131 C 0.2612(5) 1.0949(6) 0.1100(3) 0.035(2) Uani 1 1 d . . . . .
H131 H 0.248708 1.147115 0.108537 0.042 Uiso 1 1 calc R . . . .
C98 C 0.3485(6) 0.7817(8) -0.0609(3) 0.049(3) Uani 1 1 d . . . . .
H98 H 0.334430 0.833024 -0.059801 0.059 Uiso 1 1 calc R . . . .
C145 C 0.3076(6) 1.0597(6) 0.2164(3) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.4745(5) 0.8911(6) 0.2064(3) 0.033(2) Uani 1 1 d . . . . .
H2 H 0.494624 0.936849 0.216000 0.039 Uiso 1 1 calc R . . . .
C97 C 0.3288(5) 0.7261(7) -0.0385(3) 0.043(3) Uani 1 1 d . . . . .
C55 C 0.1639(5) 0.4393(6) 0.1365(3) 0.040(3) Uani 1 1 d . . . . .
C134 C 0.3525(6) 1.2072(7) 0.1478(4) 0.049(3) Uani 1 1 d . . . . .
H134 H 0.311426 1.211976 0.151676 0.059 Uiso 1 1 calc R . . . .
C16 C 0.4086(5) 0.5707(6) 0.1316(3) 0.040(3) Uani 1 1 d . . . . .
C78 C 0.0591(5) 0.7176(7) -0.0843(3) 0.045(3) Uani 1 1 d . . . . .
H78 H 0.049249 0.769122 -0.091666 0.055 Uiso 1 1 calc R . . . .
C169 C 0.0424(5) 0.8492(7) 0.1648(3) 0.042(3) Uani 1 1 d . . . . .
C95 C 0.2465(5) 0.8060(6) -0.0197(3) 0.038(3) Uani 1 1 d . . . . .
H95 H 0.237430 0.821786 -0.044957 0.045 Uiso 1 1 calc R . . . .
C94 C 0.2901(5) 0.7465(6) -0.0107(3) 0.036(2) Uani 1 1 d . . . . .
C166 C 0.1068(5) 0.8494(6) 0.1867(3) 0.033(2) Uani 1 1 d . . . . .
C53 C 0.1110(5) 0.5494(6) 0.0978(3) 0.044(3) Uani 1 1 d . . . . .
H53 H 0.081770 0.512734 0.086468 0.053 Uiso 1 1 calc R . . . .
C10 C 0.5210(5) 0.9163(6) 0.1505(3) 0.038(3) Uani 1 1 d . . . . .
C132 C 0.2156(5) 1.0405(5) 0.1060(3) 0.035(3) Uani 1 1 d . . . . .
C104 C 0.1320(5) 0.9323(7) 0.0149(3) 0.045(3) Uani 1 1 d . . . . .
H104 H 0.135340 0.911052 0.039030 0.054 Uiso 1 1 calc R . . . .
C139 C 0.1498(5) 1.0601(6) 0.0967(3) 0.042(3) Uani 1 1 d . . . . .
C30 C 0.3120(5) 0.5346(6) 0.2417(3) 0.036(3) Uani 1 1 d . . . . .
H30 H 0.298256 0.586370 0.239944 0.043 Uiso 1 1 calc R . . . .
C26 C 0.3754(5) 0.4331(6) 0.2248(3) 0.038(3) Uani 1 1 d . . . . .
H26 H 0.404397 0.415007 0.210683 0.046 Uiso 1 1 calc R . . . .
C54 C 0.1064(5) 0.6222(7) 0.0837(3) 0.043(3) Uani 1 1 d D . . . .
C76 C 0.1138(5) 0.6287(6) -0.0410(3) 0.043(3) Uani 1 1 d . . . . .
C168 C 0.1773(5) 0.8711(7) 0.2467(3) 0.045(2) Uani 1 1 d . U . . .
C111 C 0.3151(6) 1.0062(6) 0.0097(3) 0.046(3) Uani 1 1 d D . . . .
C11 C 0.5611(5) 0.9730(7) 0.1669(3) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.565323 0.982429 0.192745 0.052 Uiso 1 1 calc R . . . .
C167 C 0.1184(5) 0.8638(6) 0.2238(3) 0.040(3) Uani 1 1 d . . . . .
H167 H 0.083893 0.869475 0.235584 0.048 Uiso 1 1 calc R . . . .
C31 C 0.1553(5) 0.6536(7) 0.2412(3) 0.043(3) Uani 1 1 d . . . . .
C79 C 0.0334(5) 0.6588(7) -0.1066(3) 0.047(3) Uani 1 1 d . . . . .
H79 H 0.005739 0.669110 -0.129030 0.057 Uiso 1 1 calc R . . . .
C110 C 0.3673(6) 0.9690(7) 0.0012(3) 0.050(3) Uani 1 1 d . . . . .
H110 H 0.383855 0.987279 -0.019306 0.060 Uiso 1 1 calc R . . . .
C170 C 0.0289(5) 0.8249(6) 0.1287(4) 0.044(3) Uani 1 1 d . . . . .
H170 H 0.061416 0.807259 0.117088 0.052 Uiso 1 1 calc R . . . .
C112 C 0.4491(6) 0.8673(8) 0.0086(3) 0.048(3) Uani 1 1 d . . . . .
C175 C 0.1790(9) 0.8633(12) 0.2874(3) 0.051(3) Uani 0.567(18) 1 d . U P A 2
C176 C 0.1384(7) 0.8182(12) 0.3029(4) 0.056(3) Uani 0.567(18) 1 d G U P A 2
H176 H 0.105969 0.792122 0.287234 0.067 Uiso 0.567(18) 1 calc R . P A 2
C177 C 0.1452(7) 0.8113(12) 0.3412(4) 0.058(3) Uani 0.567(18) 1 d G U P A 2
H177 H 0.117433 0.780502 0.351723 0.070 Uiso 0.567(18) 1 calc R . P A 2
C178 C 0.1927(7) 0.8494(12) 0.3640(3) 0.061(3) Uani 0.567(18) 1 d G U P A 2
H178 H 0.197315 0.844731 0.390192 0.073 Uiso 0.567(18) 1 calc R . P A 2
C179 C 0.2333(7) 0.8945(12) 0.3486(4) 0.059(3) Uani 0.567(18) 1 d G U P A 2
H179 H 0.265732 0.920581 0.364172 0.071 Uiso 0.567(18) 1 calc R . P A 2
C180 C 0.2265(8) 0.9014(11) 0.3102(4) 0.056(3) Uani 0.567(18) 1 d G U P A 2
H180 H 0.254269 0.932202 0.299682 0.067 Uiso 0.567(18) 1 calc R . P A 2
C141 C 0.0431(5) 1.0253(7) 0.0950(4) 0.047(2) Uani 1 1 d . U . . .
H141 H 0.013730 0.989301 0.100370 0.056 Uiso 1 1 calc R . . . .
C135 C 0.3946(6) 1.2634(7) 0.1613(4) 0.056(3) Uani 1 1 d . U . . .
H135 H 0.382353 1.306064 0.174425 0.067 Uiso 1 1 calc R . . . .
C106 C 0.0835(6) 1.0202(7) -0.0309(4) 0.054(2) Uani 1 1 d . U . . .
H106 H 0.054375 1.059682 -0.038460 0.064 Uiso 1 1 calc R . . . .
C5 C 0.3951(5) 0.8413(7) 0.2862(3) 0.045(2) Uani 1 1 d . U . . .
H5 H 0.375995 0.795109 0.276373 0.054 Uiso 1 1 calc R . . . .
C7 C 0.4132(6) 0.9346(8) 0.3346(3) 0.051(2) Uani 1 1 d . U . . .
H7 H 0.405948 0.952828 0.357832 0.062 Uiso 1 1 calc R . . . .
C105 C 0.0897(5) 0.9904(7) 0.0040(4) 0.050(3) Uani 1 1 d . U . . .
H105 H 0.065109 1.009259 0.020757 0.060 Uiso 1 1 calc R . . . .
C29 C 0.2908(6) 0.4846(8) 0.2659(4) 0.057(3) Uani 1 1 d . U . . .
H29 H 0.261406 0.501725 0.279963 0.069 Uiso 1 1 calc R . . . .
C147 C 0.1933(6) 1.0672(7) 0.2033(4) 0.052(2) Uani 1 1 d D U . . .
C144 C 0.1297(5) 1.1317(6) 0.0806(4) 0.047(3) Uani 1 1 d . U . . .
H144 H 0.158787 1.168741 0.075870 0.057 Uiso 1 1 calc R . . . .
C32 C 0.0937(6) 0.6368(7) 0.2271(4) 0.052(3) Uani 1 1 d . U . . .
H32 H 0.069537 0.617563 0.244026 0.062 Uiso 1 1 calc R . . . .
C140 C 0.1056(5) 1.0089(7) 0.1031(3) 0.043(2) Uani 1 1 d . U . . .
H140 H 0.118220 0.960285 0.113413 0.052 Uiso 1 1 calc R . . . .
C146 C 0.2516(6) 1.0943(6) 0.2196(4) 0.051(2) Uani 1 1 d . U . . .
H146 H 0.253340 1.139875 0.233941 0.061 Uiso 1 1 calc R . . . .
C6 C 0.3856(6) 0.8671(8) 0.3197(3) 0.050(2) Uani 1 1 d . U . . .
H6 H 0.360014 0.838902 0.333071 0.060 Uiso 1 1 calc R . . . .
C107 C 0.1194(6) 0.9933(8) -0.0554(4) 0.056(2) Uani 1 1 d . U . . .
H107 H 0.115073 1.014814 -0.079590 0.068 Uiso 1 1 calc R . . . .
C138 C 0.4291(6) 1.1375(7) 0.1242(4) 0.051(3) Uani 1 1 d . U . . .
H138 H 0.441874 1.094021 0.111901 0.061 Uiso 1 1 calc R . . . .
C19 C 0.4239(6) 0.5313(7) 0.0989(4) 0.051(2) Uani 1 1 d . U . . .
C27 C 0.3550(6) 0.3850(7) 0.2497(4) 0.052(3) Uani 1 1 d . U . . .
H27 H 0.370678 0.334285 0.253165 0.063 Uiso 1 1 calc R . . . .
C8 C 0.4508(6) 0.9749(7) 0.3156(3) 0.047(2) Uani 1 1 d . U . . .
H8 H 0.469902 1.020882 0.325738 0.056 Uiso 1 1 calc R . . . .
C148 C 0.3671(7) 1.0994(7) 0.2318(4) 0.057(2) Uani 1 1 d . U . . .
C33 C 0.0651(6) 0.6461(7) 0.1902(4) 0.051(2) Uani 1 1 d . U . . .
C81 C 0.0881(7) 0.5690(8) -0.0638(4) 0.062(3) Uani 1 1 d . U . . .
H81 H 0.098067 0.517251 -0.056996 0.075 Uiso 1 1 calc R . . . .
C143 C 0.0667(6) 1.1477(7) 0.0718(4) 0.053(2) Uani 1 1 d . U . . .
H143 H 0.053092 1.195483 0.060749 0.064 Uiso 1 1 calc R . . . .
C34 C 0.1820(9) 0.6411(13) 0.2824(3) 0.060(3) Uani 0.678(17) 1 d . U P B 2
C35 C 0.1552(7) 0.5919(11) 0.3047(4) 0.064(3) Uani 0.678(17) 1 d G U P B 2
H35 H 0.118181 0.565850 0.294796 0.077 Uiso 0.678(17) 1 calc R . P B 2
C36 C 0.1825(7) 0.5807(10) 0.3415(4) 0.068(3) Uani 0.678(17) 1 d G U P B 2
H36 H 0.164156 0.547052 0.356798 0.082 Uiso 0.678(17) 1 calc R . P B 2
C37 C 0.2366(7) 0.6187(11) 0.3561(4) 0.068(3) Uani 0.678(17) 1 d G U P B 2
H37 H 0.255288 0.611097 0.381238 0.081 Uiso 0.678(17) 1 calc R . P B 2
C38 C 0.2634(7) 0.6679(11) 0.3338(5) 0.066(3) Uani 0.678(17) 1 d G U P B 2
H38 H 0.300445 0.693940 0.343676 0.080 Uiso 0.678(17) 1 calc R . P B 2
C39 C 0.2361(10) 0.6791(12) 0.2969(5) 0.061(3) Uani 0.678(17) 1 d G U P B 2
H39 H 0.254471 0.712739 0.281674 0.073 Uiso 0.678(17) 1 calc R . P B 2
C15 C 0.5145(7) 0.9048(9) 0.1128(4) 0.074(4) Uani 1 1 d . U . . .
H15 H 0.487679 0.865871 0.101229 0.089 Uiso 1 1 calc R . . . .
C108 C 0.1615(6) 0.9352(7) -0.0448(4) 0.050(3) Uani 1 1 d . U . . .
H108 H 0.185036 0.915988 -0.062021 0.060 Uiso 1 1 calc R . . . .
C20 C 0.4245(7) 0.5703(8) 0.0662(4) 0.058(2) Uani 1 1 d . U . . .
H20 H 0.415693 0.623703 0.065244 0.070 Uiso 1 1 calc R . . . .
C142 C 0.0250(6) 1.0945(7) 0.0790(4) 0.051(2) Uani 1 1 d . U . . .
H142 H -0.017544 1.105906 0.072789 0.061 Uiso 1 1 calc R . . . .
C153 C 0.4174(6) 1.0824(7) 0.2150(4) 0.060(2) Uani 1 1 d . U . . .
H153 H 0.412780 1.046836 0.195030 0.073 Uiso 1 1 calc R . . . .
C56 C 0.1250(6) 0.3849(7) 0.1183(4) 0.059(3) Uani 1 1 d . U . . .
H56 H 0.092060 0.399287 0.099155 0.071 Uiso 1 1 calc R . . . .
C12 C 0.5948(7) 1.0153(9) 0.1462(4) 0.075(4) Uani 1 1 d . U . . .
H12 H 0.622584 1.053074 0.157953 0.090 Uiso 1 1 calc R . . . .
C60 C 0.2122(7) 0.4159(7) 0.1633(4) 0.062(3) Uani 1 1 d . U . . .
H60 H 0.239734 0.453275 0.175646 0.074 Uiso 1 1 calc R . . . .
C102 C 0.3487(7) 0.6502(8) -0.0406(4) 0.062(3) Uani 1 1 d . U . . .
H102 H 0.335878 0.611358 -0.025530 0.075 Uiso 1 1 calc R . . . .
C136 C 0.4532(6) 1.2578(7) 0.1559(4) 0.056(2) Uani 1 1 d . U . . .
H136 H 0.481697 1.297303 0.164678 0.067 Uiso 1 1 calc R . . . .
C46 C -0.0007(6) 0.6229(9) 0.1780(5) 0.068(2) Uani 1 1 d . U . . .
C80 C 0.0482(6) 0.5848(8) -0.0960(4) 0.061(3) Uani 1 1 d . U . . .
H80 H 0.030499 0.543704 -0.111313 0.074 Uiso 1 1 calc R . . . .
C171 C -0.0295(6) 0.8250(9) 0.1086(4) 0.063(3) Uani 1 1 d . U . . .
H171 H -0.037097 0.807030 0.083743 0.076 Uiso 1 1 calc R . . . .
C28 C 0.3119(6) 0.4102(8) 0.2698(4) 0.059(3) Uani 1 1 d . U . . .
H28 H 0.296775 0.376233 0.286265 0.071 Uiso 1 1 calc R . . . .
C117 C 0.4637(7) 0.7937(9) 0.0203(5) 0.073(3) Uani 1 1 d . U . . .
H117 H 0.440622 0.769327 0.036477 0.088 Uiso 1 1 calc R . . . .
C75 C 0.2249(7) 0.5247(6) 0.0364(4) 0.060(3) Uani 1 1 d D U . . .
C154 C 0.1301(9) 1.1024(16) 0.2022(10) 0.063(3) Uani 0.337(19) 1 d D U P C 2
C159 C 0.1256(11) 1.1772(16) 0.2147(11) 0.067(3) Uani 0.337(19) 1 d G U P C 2
H159 H 0.161545 1.204474 0.225414 0.081 Uiso 0.337(19) 1 calc R . P C 2
C158 C 0.0685(13) 1.2121(13) 0.2113(12) 0.072(3) Uani 0.337(19) 1 d G U P C 2
H158 H 0.065387 1.263250 0.219822 0.086 Uiso 0.337(19) 1 calc R . P C 2
C157 C 0.0159(10) 1.1722(17) 0.1956(10) 0.071(3) Uani 0.337(19) 1 d G U P C 2
H157 H -0.023132 1.196081 0.193324 0.085 Uiso 0.337(19) 1 calc R . P C 2
C156 C 0.0204(10) 1.0974(18) 0.1832(9) 0.068(3) Uani 0.337(19) 1 d G U P C 2
H156 H -0.015493 1.070135 0.172417 0.081 Uiso 0.337(19) 1 calc R . P C 2
C155 C 0.0776(12) 1.0625(15) 0.1865(10) 0.064(3) Uani 0.337(19) 1 d G U P C 2
H155 H 0.080664 1.011358 0.178008 0.077 Uiso 0.337(19) 1 calc R . P C 2
C58 C 0.1828(6) 0.2858(7) 0.1546(5) 0.065(3) Uani 1 1 d . U . . .
H58 H 0.189129 0.232765 0.160149 0.078 Uiso 1 1 calc R . . . .
C21 C 0.4375(7) 0.5342(9) 0.0347(4) 0.069(3) Uani 1 1 d . U . . .
H21 H 0.436823 0.562116 0.012350 0.083 Uiso 1 1 calc R . . . .
C99 C 0.3879(7) 0.7638(9) -0.0845(4) 0.064(3) Uani 1 1 d . U . . .
H99 H 0.401673 0.802779 -0.099228 0.076 Uiso 1 1 calc R . . . .
C137 C 0.4721(6) 1.1952(8) 0.1378(4) 0.059(3) Uani 1 1 d . U . . .
H137 H 0.513489 1.190977 0.134539 0.070 Uiso 1 1 calc R . . . .
C67 C 0.0497(13) 0.653(2) 0.0572(10) 0.051(6) Uani 0.36(3) 1 d D U P D 2
C68 C 0.0522(13) 0.7251(19) 0.0416(12) 0.052(7) Uani 0.36(3) 1 d G U P D 2
H68 H 0.087659 0.756161 0.048456 0.062 Uiso 0.36(3) 1 calc R . P D 2
C69 C 0.0027(15) 0.7522(14) 0.0160(10) 0.053(6) Uani 0.36(3) 1 d G U P D 2
H69 H 0.004451 0.801676 0.005363 0.063 Uiso 0.36(3) 1 calc R . P D 2
C70 C -0.0492(11) 0.7068(17) 0.0060(8) 0.055(6) Uani 0.36(3) 1 d G U P D 2
H70 H -0.082948 0.725260 -0.011507 0.066 Uiso 0.36(3) 1 calc R . P D 2
C71 C -0.0517(11) 0.6344(18) 0.0216(9) 0.056(6) Uani 0.36(3) 1 d G U P D 2
H71 H -0.087139 0.603329 0.014716 0.067 Uiso 0.36(3) 1 calc R . P D 2
C72 C -0.0022(14) 0.6073(17) 0.0472(9) 0.054(6) Uani 0.36(3) 1 d G U P D 2
H72 H -0.003932 0.557813 0.057809 0.065 Uiso 0.36(3) 1 calc R . P D 2
C100 C 0.4076(7) 0.6890(9) -0.0869(4) 0.070(3) Uani 1 1 d . U . . .
H100 H 0.434814 0.676160 -0.103197 0.084 Uiso 1 1 calc R . . . .
C24 C 0.4376(7) 0.4529(8) 0.0997(4) 0.063(3) Uani 1 1 d . U . . .
H24 H 0.438399 0.424352 0.121875 0.075 Uiso 1 1 calc R . . . .
C172 C -0.0767(6) 0.8510(11) 0.1244(5) 0.077(3) Uani 1 1 d . U . . .
H172 H -0.117460 0.847178 0.111037 0.093 Uiso 1 1 calc R . . . .
C47 C -0.0269(7) 0.6310(9) 0.1411(5) 0.076(3) Uani 1 1 d . U . . .
H47 H -0.002946 0.652256 0.124533 0.091 Uiso 1 1 calc R . . . .
C149 C 0.3750(8) 1.1500(7) 0.2612(4) 0.071(3) Uani 1 1 d . U . . .
H149 H 0.341318 1.163088 0.272697 0.085 Uiso 1 1 calc R . . . .
C113 C 0.4840(7) 0.9008(10) -0.0154(4) 0.076(3) Uani 1 1 d . U . . .
H113 H 0.474188 0.951337 -0.024339 0.091 Uiso 1 1 calc R . . . .
C124 C 0.2849(16) 1.0660(17) -0.0166(9) 0.119(8) Uani 0.47(3) 1 d D U P E 2
C129 C 0.3028(13) 1.0826(19) -0.0502(10) 0.123(8) Uani 0.47(3) 1 d G U P E 2
H129 H 0.335605 1.054921 -0.057554 0.147 Uiso 0.47(3) 1 calc R . P E 2
C128 C 0.2728(15) 1.140(2) -0.0731(9) 0.125(8) Uani 0.47(3) 1 d G U P E 2
H128 H 0.285024 1.150989 -0.096019 0.150 Uiso 0.47(3) 1 calc R . P E 2
C127 C 0.2248(14) 1.1801(17) -0.0623(10) 0.123(8) Uani 0.47(3) 1 d G U P E 2
H127 H 0.204274 1.219089 -0.077957 0.148 Uiso 0.47(3) 1 calc R . P E 2
C126 C 0.2069(16) 1.1635(19) -0.0288(10) 0.122(8) Uani 0.47(3) 1 d G U P E 2
H126 H 0.174105 1.191123 -0.021428 0.146 Uiso 0.47(3) 1 calc R . P E 2
C125 C 0.237(2) 1.106(2) -0.0059(8) 0.120(8) Uani 0.47(3) 1 d G U P E 2
H125 H 0.224685 1.095056 0.017038 0.144 Uiso 0.47(3) 1 calc R . P E 2
C150 C 0.4340(8) 1.1825(8) 0.2743(5) 0.081(3) Uani 1 1 d . U . . .
H150 H 0.440620 1.214805 0.295512 0.097 Uiso 1 1 calc R . . . .
C74 C 0.1846(7) 0.5436(7) 0.0034(4) 0.067(3) Uani 1 1 d . U . . .
H74 H 0.174292 0.503955 -0.014433 0.080 Uiso 1 1 calc R . . . .
C57 C 0.1347(6) 0.3073(7) 0.1286(5) 0.067(3) Uani 1 1 d . U . . .
H57 H 0.106900 0.269393 0.116951 0.080 Uiso 1 1 calc R . . . .
C59 C 0.2217(7) 0.3374(7) 0.1729(5) 0.066(3) Uani 1 1 d . U . . .
H59 H 0.254707 0.321954 0.191681 0.079 Uiso 1 1 calc R . . . .
C174 C -0.0064(6) 0.8797(12) 0.1796(5) 0.086(4) Uani 1 1 d . U . . .
H174 H 0.001112 0.899064 0.204207 0.103 Uiso 1 1 calc R . . . .
C22 C 0.4515(8) 0.4569(9) 0.0365(4) 0.075(3) Uani 1 1 d . U . . .
H22 H 0.462216 0.431691 0.015604 0.090 Uiso 1 1 calc R . . . .
C101 C 0.3875(7) 0.6330(9) -0.0653(4) 0.070(3) Uani 1 1 d . U . . .
H101 H 0.400427 0.581481 -0.067403 0.085 Uiso 1 1 calc R . . . .
C82 C 0.2344(8) 0.4413(6) 0.0461(5) 0.060(3) Uani 0.524(10) 1 d D U P F 2
C83 C 0.1962(7) 0.3824(8) 0.0302(5) 0.064(3) Uani 0.524(10) 1 d G U P F 2
H83 H 0.157650 0.394057 0.015332 0.076 Uiso 0.524(10) 1 calc R . P F 2
C84 C 0.2145(7) 0.3064(7) 0.0361(5) 0.066(3) Uani 0.524(10) 1 d G U P F 2
H84 H 0.188380 0.266096 0.025268 0.079 Uiso 0.524(10) 1 calc R . P F 2
C85 C 0.2709(8) 0.2893(6) 0.0579(6) 0.065(3) Uani 0.524(10) 1 d G U P F 2
H85 H 0.283405 0.237340 0.061959 0.077 Uiso 0.524(10) 1 calc R . P F 2
C86 C 0.3091(6) 0.3482(9) 0.0738(5) 0.065(3) Uani 0.524(10) 1 d G U P F 2
H86 H 0.347701 0.336544 0.088715 0.079 Uiso 0.524(10) 1 calc R . P F 2
C87 C 0.2909(7) 0.4242(7) 0.0679(5) 0.063(3) Uani 0.524(10) 1 d G U P F 2
H87 H 0.316972 0.464506 0.078780 0.075 Uiso 0.524(10) 1 calc R . P F 2
C116 C 0.5128(8) 0.7533(10) 0.0089(5) 0.084(3) Uani 1 1 d . U . . .
H116 H 0.522806 0.702248 0.016823 0.100 Uiso 1 1 calc R . . . .
C13 C 0.5888(8) 1.0039(10) 0.1087(4) 0.081(3) Uani 1 1 d . U . . .
H13 H 0.613044 1.032712 0.094654 0.097 Uiso 1 1 calc R . . . .
C114 C 0.5320(8) 0.8629(11) -0.0265(5) 0.084(3) Uani 1 1 d . U . . .
H114 H 0.555331 0.886998 -0.042615 0.101 Uiso 1 1 calc R . . . .
C152 C 0.4746(7) 1.1169(8) 0.2272(5) 0.072(3) Uani 1 1 d . U . . .
H152 H 0.508345 1.105463 0.215425 0.086 Uiso 1 1 calc R . . . .
C23 C 0.4501(8) 0.4167(9) 0.0680(4) 0.073(3) Uani 1 1 d . U . . .
H23 H 0.457781 0.362987 0.068503 0.088 Uiso 1 1 calc R . . . .
C48 C -0.0861(7) 0.6097(10) 0.1274(6) 0.092(3) Uani 1 1 d . U . . .
H48 H -0.103108 0.617242 0.101990 0.110 Uiso 1 1 calc R . . . .
C14 C 0.5474(8) 0.9500(10) 0.0913(4) 0.081(3) Uani 1 1 d . U . . .
H14 H 0.541142 0.943694 0.065129 0.097 Uiso 1 1 calc R . . . .
C151 C 0.4812(8) 1.1662(8) 0.2557(5) 0.083(3) Uani 1 1 d . U . . .
H151 H 0.519703 1.190725 0.263344 0.099 Uiso 1 1 calc R . . . .
C173 C -0.0665(7) 0.8822(12) 0.1587(5) 0.089(4) Uani 1 1 d . U . . .
H173 H -0.099016 0.905216 0.168572 0.106 Uiso 1 1 calc R . . . .
C51 C -0.0374(7) 0.5940(10) 0.2015(6) 0.091(3) Uani 1 1 d . U . . .
H51 H -0.022404 0.591570 0.227481 0.109 Uiso 1 1 calc R . . . .
C115 C 0.5453(8) 0.7912(11) -0.0143(5) 0.088(3) Uani 1 1 d . U . . .
H115 H 0.578655 0.765464 -0.021891 0.105 Uiso 1 1 calc R . . . .
C49 C -0.1204(8) 0.5774(12) 0.1507(6) 0.106(4) Uani 1 1 d . U . . .
H49 H -0.161206 0.561243 0.141376 0.127 Uiso 1 1 calc R . . . .
C1S C 0.0871(9) 0.4226(12) 0.2105(5) 0.101(6) Uiso 1 1 d . U . . .
H1SA H 0.092470 0.473728 0.199711 0.121 Uiso 1 1 calc R . . . .
H1SB H 0.103780 0.383576 0.195416 0.121 Uiso 1 1 calc R . . . .
C50 C -0.0968(8) 0.5685(12) 0.1869(6) 0.106(4) Uani 1 1 d . U . . .
H50 H -0.120643 0.544487 0.202796 0.127 Uiso 1 1 calc R . . . .
Cl4S Cl 0.6186(7) 0.7577(9) 0.1422(4) 0.295(6) Uiso 1 1 d . U . . .
Cl3S Cl 0.5807(9) 0.6220(12) 0.1075(5) 0.368(9) Uiso 1 1 d . U . . .
C2S C 0.556(2) 0.713(3) 0.1082(14) 0.304(13) Uiso 1 1 d . U . . .
H2SA H 0.516157 0.716041 0.116723 0.365 Uiso 1 1 calc R . . . .
H2SB H 0.552036 0.737392 0.083436 0.365 Uiso 1 1 calc R . . . .
Cl8S Cl 0.2303(12) 1.3605(11) 0.3480(7) 0.241(5) Uiso 0.437(9) 1 d D U P G 1
Cl7S Cl 0.2561(12) 1.1958(12) 0.3558(7) 0.241(5) Uiso 0.437(9) 1 d D U P G 1
C4S C 0.2194(8) 1.2719(9) 0.3274(5) 0.232(13) Uiso 0.437(9) 1 d D U P G 1
H4SA H 0.235488 1.272954 0.303874 0.278 Uiso 0.437(9) 1 calc R . P G 1
H4SB H 0.174898 1.261294 0.321229 0.278 Uiso 0.437(9) 1 calc R . P G 1
Cl10 Cl 0.3632(9) 0.4008(13) -0.0469(6) 0.220(8) Uiso 0.5 1 d D U P . .
Cl9S Cl 0.2410(7) 0.4375(9) -0.0671(5) 0.161(5) Uiso 0.5 1 d D U P . .
C5S C 0.3046(13) 0.409(4) -0.0867(7) 0.230(14) Uiso 0.5 1 d D U P . .
H5SA H 0.314990 0.447486 -0.104251 0.276 Uiso 0.5 1 calc R . P . .
H5SB H 0.296910 0.358673 -0.099670 0.276 Uiso 0.5 1 calc R . P . .
C88 C 0.2563(9) 0.4460(7) 0.0395(5) 0.061(3) Uani 0.476(10) 1 d D U P F 1
C93 C 0.2657(9) 0.4166(9) 0.0753(5) 0.060(3) Uani 0.476(10) 1 d G U P F 1
H93 H 0.258410 0.447902 0.095290 0.072 Uiso 0.476(10) 1 calc R . P F 1
C92 C 0.2857(9) 0.3414(10) 0.0819(5) 0.063(3) Uani 0.476(10) 1 d G U P F 1
H92 H 0.292145 0.321329 0.106356 0.076 Uiso 0.476(10) 1 calc R . P F 1
C91 C 0.2963(9) 0.2957(7) 0.0526(6) 0.066(3) Uani 0.476(10) 1 d G U P F 1
H91 H 0.310028 0.244272 0.057098 0.080 Uiso 0.476(10) 1 calc R . P F 1
C90 C 0.2869(9) 0.3251(9) 0.0168(5) 0.067(3) Uani 0.476(10) 1 d G U P F 1
H90 H 0.294176 0.293788 -0.003225 0.081 Uiso 0.476(10) 1 calc R . P F 1
C89 C 0.2669(9) 0.4003(9) 0.0102(4) 0.065(3) Uani 0.476(10) 1 d G U P F 1
H89 H 0.260441 0.420361 -0.014291 0.078 Uiso 0.476(10) 1 calc R . P F 1
C160 C 0.1396(6) 1.1121(8) 0.2107(5) 0.063(3) Uani 0.663(19) 1 d D U P C 1
C165 C 0.1419(6) 1.1728(9) 0.2356(5) 0.068(3) Uani 0.663(19) 1 d G U P C 1
H165 H 0.179682 1.186104 0.250974 0.082 Uiso 0.663(19) 1 calc R . P C 1
C164 C 0.0890(7) 1.2140(7) 0.2379(6) 0.073(3) Uani 0.663(19) 1 d G U P C 1
H164 H 0.090640 1.255417 0.254891 0.088 Uiso 0.663(19) 1 calc R . P C 1
C163 C 0.0338(6) 1.1945(8) 0.2154(5) 0.073(3) Uani 0.663(19) 1 d G U P C 1
H163 H -0.002351 1.222619 0.216960 0.087 Uiso 0.663(19) 1 calc R . P C 1
C162 C 0.0315(6) 1.1338(10) 0.1905(5) 0.071(3) Uani 0.663(19) 1 d G U P C 1
H162 H -0.006300 1.120509 0.175110 0.085 Uiso 0.663(19) 1 calc R . P C 1
C161 C 0.0843(7) 1.0927(9) 0.1882(5) 0.065(3) Uani 0.663(19) 1 d G U P C 1
H161 H 0.082742 1.051195 0.171192 0.078 Uiso 0.663(19) 1 calc R . P C 1
C40 C 0.179(2) 0.654(3) 0.2809(7) 0.062(3) Uani 0.322(17) 1 d . U P B 1
C41 C 0.1419(15) 0.631(2) 0.3057(8) 0.064(3) Uani 0.322(17) 1 d G U P B 1
H41 H 0.102301 0.610917 0.296712 0.077 Uiso 0.322(17) 1 calc R . P B 1
C42 C 0.1627(15) 0.639(2) 0.3436(8) 0.067(3) Uani 0.322(17) 1 d G U P B 1
H42 H 0.137205 0.623527 0.360591 0.080 Uiso 0.322(17) 1 calc R . P B 1
C43 C 0.2207(15) 0.669(2) 0.3568(8) 0.067(3) Uani 0.322(17) 1 d G U P B 1
H43 H 0.234832 0.673844 0.382689 0.080 Uiso 0.322(17) 1 calc R . P B 1
C44 C 0.2579(15) 0.691(2) 0.3319(11) 0.065(3) Uani 0.322(17) 1 d G U P B 1
H44 H 0.297556 0.711552 0.340909 0.078 Uiso 0.322(17) 1 calc R . P B 1
C45 C 0.237(2) 0.684(3) 0.2940(10) 0.062(3) Uani 0.322(17) 1 d G U P B 1
H45 H 0.262653 0.698943 0.277030 0.075 Uiso 0.322(17) 1 calc R . P B 1
C181 C 0.1881(12) 0.8864(16) 0.2869(4) 0.052(3) Uani 0.433(18) 1 d . U P A 1
C182 C 0.1492(10) 0.8504(15) 0.3073(6) 0.055(3) Uani 0.433(18) 1 d G U P A 1
H182 H 0.115681 0.820647 0.295090 0.066 Uiso 0.433(18) 1 calc R . P A 1
C183 C 0.1594(9) 0.8579(15) 0.3457(5) 0.058(3) Uani 0.433(18) 1 d G U P A 1
H183 H 0.132763 0.833256 0.359697 0.069 Uiso 0.433(18) 1 calc R . P A 1
C184 C 0.2084(10) 0.9014(16) 0.3637(4) 0.059(3) Uani 0.433(18) 1 d G U P A 1
H184 H 0.215369 0.906508 0.389891 0.071 Uiso 0.433(18) 1 calc R . P A 1
C185 C 0.2474(9) 0.9374(15) 0.3432(6) 0.058(3) Uani 0.433(18) 1 d G U P A 1
H185 H 0.280894 0.967151 0.355477 0.070 Uiso 0.433(18) 1 calc R . P A 1
C186 C 0.2372(11) 0.9299(15) 0.3048(5) 0.056(3) Uani 0.433(18) 1 d G U P A 1
H186 H 0.263812 0.954543 0.290870 0.067 Uiso 0.433(18) 1 calc R . P A 1
C61 C 0.0571(7) 0.6386(11) 0.0512(4) 0.046(6) Uani 0.64(3) 1 d D U P D 1
C62 C 0.0455(8) 0.7152(10) 0.0419(6) 0.048(6) Uani 0.64(3) 1 d G U P D 1
H62 H 0.070696 0.754270 0.054726 0.057 Uiso 0.64(3) 1 calc R . P D 1
C63 C -0.0031(9) 0.7346(10) 0.0138(6) 0.066(7) Uani 0.64(3) 1 d G U P D 1
H63 H -0.011060 0.786947 0.007487 0.080 Uiso 0.64(3) 1 calc R . P D 1
C64 C -0.0400(8) 0.6774(12) -0.0049(5) 0.085(9) Uani 0.64(3) 1 d G U P D 1
H64 H -0.073197 0.690657 -0.024089 0.102 Uiso 0.64(3) 1 calc R . P D 1
C65 C -0.0284(10) 0.6008(12) 0.0044(6) 0.081(10) Uani 0.64(3) 1 d G U P D 1
H65 H -0.053579 0.561689 -0.008426 0.098 Uiso 0.64(3) 1 calc R . P D 1
C66 C 0.0202(10) 0.5814(10) 0.0325(5) 0.074(9) Uani 0.64(3) 1 d G U P D 1
H66 H 0.028176 0.529011 0.038813 0.089 Uiso 0.64(3) 1 calc R . P D 1
C118 C 0.2902(8) 1.0792(9) -0.0102(5) 0.051(6) Uani 0.53(3) 1 d D U P E 1
C123 C 0.3232(9) 1.1217(12) -0.0320(6) 0.057(7) Uani 0.53(3) 1 d G U P E 1
H123 H 0.363964 1.107099 -0.033673 0.068 Uiso 0.53(3) 1 calc R . P E 1
C122 C 0.2967(13) 1.1854(13) -0.0513(7) 0.091(14) Uani 0.53(3) 1 d G . P E 1
H122 H 0.319318 1.214475 -0.066220 0.109 Uiso 0.53(3) 1 calc R . P E 1
C121 C 0.2372(12) 1.2068(11) -0.0489(6) 0.094(13) Uani 0.53(3) 1 d G . P E 1
H121 H 0.219028 1.250346 -0.062100 0.113 Uiso 0.53(3) 1 calc R . P E 1
C120 C 0.2041(8) 1.1643(12) -0.0271(7) 0.081(12) Uani 0.53(3) 1 d G . P E 1
H120 H 0.163381 1.178839 -0.025433 0.097 Uiso 0.53(3) 1 calc R . P E 1
C119 C 0.2306(8) 1.1005(11) -0.0078(6) 0.047(7) Uani 0.53(3) 1 d G . P E 1
H119 H 0.208025 1.071461 0.007115 0.056 Uiso 0.53(3) 1 calc R . P E 1
Cl6S Cl 0.2194(8) 1.2719(9) 0.3274(5) 0.241(5) Uiso 0.563(9) 1 d D . P G 2
Cl5S Cl 0.2638(10) 1.1095(11) 0.3263(6) 0.241(5) Uiso 0.563(9) 1 d D . P G 2
C3S C 0.233(3) 1.1920(19) 0.3012(9) 0.232(13) Uiso 0.563(9) 1 d D . P G 2
H3SA H 0.260886 1.207423 0.284467 0.278 Uiso 0.563(9) 1 calc R . P G 2
H3SB H 0.193279 1.177191 0.285453 0.278 Uiso 0.563(9) 1 calc R . P G 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
Sm3 Sm2 3.6461(7) . ?
Sm3 Sm4 3.6528(7) . ?
Sm3 Sm1 3.9575(7) . ?
Sm3 O1 2.379(6) . ?
Sm3 O2 2.407(6) . ?
Sm3 O5 2.550(6) . ?
Sm3 O15 2.348(7) . ?
Sm3 O14 2.318(7) . ?
Sm3 O13 2.514(7) . ?
Sm3 O17 2.429(7) . ?
Sm3 O16 2.407(7) . ?
Sm2 Sm5 3.6494(7) . ?
Sm2 Sm1 3.9249(7) . ?
Sm2 O1 2.409(6) . ?
Sm2 O4 2.388(6) . ?
Sm2 O5 2.602(6) . ?
Sm2 O13 2.407(7) . ?
Sm2 O12 2.381(7) . ?
Sm2 O11 2.329(7) . ?
Sm2 O10 2.337(7) . ?
Sm2 O25 2.489(7) . ?
Sm5 Sm4 3.6693(7) . ?
Sm5 Sm1 3.9311(7) . ?
Sm5 O4 2.391(6) . ?
Sm5 O3 2.374(6) . ?
Sm5 O5 2.628(6) . ?
Sm5 O25 2.419(6) . ?
Sm5 O24 2.389(7) . ?
Sm5 O22 2.346(7) . ?
Sm5 O23 2.316(6) . ?
Sm5 O21 2.495(7) . ?
Sm4 Sm1 3.9182(7) . ?
Sm4 O3 2.377(6) . ?
Sm4 O2 2.371(6) . ?
Sm4 O5 2.725(6) . ?
Sm4 O21 2.387(6) . ?
Sm4 O20 2.399(7) . ?
Sm4 O19 2.337(7) . ?
Sm4 O18 2.343(7) . ?
Sm4 O17 2.459(7) . ?
Sm1 O1 2.465(6) . ?
Sm1 O4 2.448(6) . ?
Sm1 O3 2.473(6) . ?
Sm1 O2 2.444(6) . ?
Sm1 O8 2.366(7) . ?
Sm1 O9 2.391(7) . ?
Sm1 O6 2.386(6) . ?
Sm1 O7 2.358(7) . ?
Cl2S C1S 1.731(19) . ?
Cl1S C1S 1.75(2) . ?
O15 C73 1.269(13) . ?
O14 C75 1.256(14) . ?
O13 C54 1.328(11) . ?
O12 C52 1.247(12) . ?
O11 C33 1.261(14) . ?
O10 C31 1.281(12) . ?
O25 C166 1.317(12) . ?
O24 C168 1.260(12) . ?
O22 C147 1.281(14) . ?
O23 C145 1.266(12) . ?
O21 C132 1.332(11) . ?
O20 C130 1.264(12) . ?
O19 C111 1.258(13) . ?
O18 C109 1.260(13) . ?
O17 C96 1.313(12) . ?
O16 C94 1.264(12) . ?
O8 C16 1.284(13) . ?
O9 C18 1.266(12) . ?
O6 C3 1.256(12) . ?
O7 C1 1.253(11) . ?
C133 C130 1.482(14) . ?
C133 C134 1.392(16) . ?
C133 C138 1.381(16) . ?
C1 C4 1.501(14) . ?
C1 C2 1.402(13) . ?
C17 C18 1.390(14) . ?
C17 C16 1.389(15) . ?
C25 C18 1.488(14) . ?
C25 C30 1.387(14) . ?
C25 C26 1.415(14) . ?
C3 C2 1.392(14) . ?
C3 C10 1.517(13) . ?
C4 C9 1.403(14) . ?
C4 C5 1.394(14) . ?
C96 C103 1.509(14) . ?
C96 C95 1.358(14) . ?
C9 C8 1.378(15) . ?
C130 C131 1.426(14) . ?
C52 C55 1.511(15) . ?
C52 C53 1.437(16) . ?
C73 C76 1.498(16) . ?
C73 C74 1.413(17) . ?
C77 C78 1.377(16) . ?
C77 C76 1.388(16) . ?
C103 C104 1.395(16) . ?
C103 C108 1.409(16) . ?
C109 C110 1.402(17) . ?
C109 C112 1.506(17) . ?
C131 C132 1.373(14) . ?
C98 C97 1.390(16) . ?
C98 C99 1.372(17) . ?
C145 C146 1.402(17) . ?
C145 C148 1.506(17) . ?
C97 C94 1.487(15) . ?
C97 C102 1.399(17) . ?
C55 C56 1.371(16) . ?
C55 C60 1.376(18) . ?
C134 C135 1.382(16) . ?
C16 C19 1.474(16) . ?
C78 C79 1.368(17) . ?
C169 C166 1.507(15) . ?
C169 C170 1.371(17) . ?
C169 C174 1.398(17) . ?
C95 C94 1.415(15) . ?
C166 C167 1.360(15) . ?
C53 C54 1.365(15) . ?
C10 C11 1.391(15) . ?
C10 C15 1.378(17) . ?
C132 C139 1.477(16) . ?
C104 C105 1.389(16) . ?
C139 C144 1.416(15) . ?
C139 C140 1.375(16) . ?
C30 C29 1.385(15) . ?
C26 C27 1.374(15) . ?
C54 C67 1.540(17) . ?
C54 C61 1.492(13) . ?
C76 C81 1.391(16) . ?
C168 C167 1.425(16) . ?
C168 C175 1.492(16) . ?
C168 C181 1.475(19) . ?
C111 C110 1.408(17) . ?
C111 C124 1.494(16) . ?
C111 C118 1.519(14) . ?
C11 C12 1.371(16) . ?
C31 C32 1.401(16) . ?
C31 C34 1.536(18) . ?
C31 C40 1.46(3) . ?
C79 C80 1.368(18) . ?
C170 C171 1.370(16) . ?
C112 C117 1.37(2) . ?
C112 C113 1.399(18) . ?
C175 C176 1.3900 . ?
C175 C180 1.3900 . ?
C176 C177 1.3900 . ?
C177 C178 1.3900 . ?
C178 C179 1.3900 . ?
C179 C180 1.3900 . ?
C141 C140 1.393(15) . ?
C141 C142 1.368(16) . ?
C135 C136 1.353(18) . ?
C106 C105 1.365(17) . ?
C106 C107 1.383(19) . ?
C5 C6 1.360(16) . ?
C7 C6 1.389(17) . ?
C7 C8 1.373(17) . ?
C29 C28 1.375(18) . ?
C147 C146 1.403(18) . ?
C147 C154 1.523(16) . ?
C147 C160 1.490(12) . ?
C144 C143 1.403(16) . ?
C32 C33 1.397(18) . ?
C107 C108 1.385(17) . ?
C138 C137 1.413(16) . ?
C19 C20 1.378(17) . ?
C19 C24 1.399(17) . ?
C27 C28 1.376(18) . ?
C148 C153 1.40(2) . ?
C148 C149 1.378(19) . ?
C33 C46 1.501(17) . ?
C81 C80 1.370(18) . ?
C143 C142 1.369(17) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C15 C14 1.406(18) . ?
C20 C21 1.392(17) . ?
C153 C152 1.402(18) . ?
C56 C57 1.410(18) . ?
C12 C13 1.372(19) . ?
C60 C59 1.418(17) . ?
C102 C101 1.388(18) . ?
C136 C137 1.379(18) . ?
C46 C47 1.38(2) . ?
C46 C51 1.38(2) . ?
C171 C172 1.36(2) . ?
C117 C116 1.42(2) . ?
C75 C74 1.407(18) . ?
C75 C82 1.501(13) . ?
C75 C88 1.531(13) . ?
C154 C159 1.3900 . ?
C154 C155 1.3900 . ?
C159 C158 1.3900 . ?
C158 C157 1.3900 . ?
C157 C156 1.3900 . ?
C156 C155 1.3900 . ?
C58 C57 1.35(2) . ?
C58 C59 1.339(18) . ?
C21 C22 1.38(2) . ?
C99 C100 1.38(2) . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C100 C101 1.38(2) . ?
C24 C23 1.393(18) . ?
C172 C173 1.35(2) . ?
C47 C48 1.370(19) . ?
C149 C150 1.43(2) . ?
C113 C114 1.37(2) . ?
C124 C129 1.3900 . ?
C124 C125 1.3900 . ?
C129 C128 1.3900 . ?
C128 C127 1.3900 . ?
C127 C126 1.3900 . ?
C126 C125 1.3900 . ?
C150 C151 1.38(2) . ?
C174 C173 1.414(19) . ?
C22 C23 1.36(2) . ?
C82 C83 1.3900 . ?
C82 C87 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C116 C115 1.37(2) . ?
C13 C14 1.386(19) . ?
C114 C115 1.34(2) . ?
C152 C151 1.34(2) . ?
C48 C49 1.36(2) . ?
C51 C50 1.40(2) . ?
C49 C50 1.34(3) . ?
Cl4S C2S 1.86(5) . ?
Cl3S C2S 1.68(5) . ?
Cl8S C4S 1.716(16) . ?
Cl7S C4S 1.789(16) . ?
Cl10 C5S 1.773(10) . ?
Cl9S C5S 1.768(10) . ?
C88 C93 1.3900 . ?
C88 C89 1.3900 . ?
C93 C92 1.3900 . ?
C92 C91 1.3900 . ?
C91 C90 1.3900 . ?
C90 C89 1.3900 . ?
C160 C165 1.3900 . ?
C160 C161 1.3900 . ?
C165 C164 1.3900 . ?
C164 C163 1.3900 . ?
C163 C162 1.3900 . ?
C162 C161 1.3900 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C181 C182 1.3900 . ?
C181 C186 1.3900 . ?
C182 C183 1.3900 . ?
C183 C184 1.3900 . ?
C184 C185 1.3900 . ?
C185 C186 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C118 C123 1.3900 . ?
C118 C119 1.3900 . ?
C123 C122 1.3900 . ?
C122 C121 1.3900 . ?
C121 C120 1.3900 . ?
C120 C119 1.3900 . ?
Cl6S C3S 1.75(2) . ?
Cl5S C3S 1.78(2) . ?

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
Sm2 Sm3 Sm4 91.478(16) . . ?
Sm2 Sm3 Sm1 61.994(14) . . ?
Sm4 Sm3 Sm1 61.823(13) . . ?
O1 Sm3 Sm2 40.71(16) . . ?
O1 Sm3 Sm4 94.21(15) . . ?
O1 Sm3 Sm1 35.94(15) . . ?
O1 Sm3 O2 71.0(2) . . ?
O1 Sm3 O5 68.6(2) . . ?
O1 Sm3 O13 75.2(2) . . ?
O1 Sm3 O17 133.0(2) . . ?
O1 Sm3 O16 127.5(2) . . ?
O2 Sm3 Sm2 93.66(16) . . ?
O2 Sm3 Sm4 39.78(15) . . ?
O2 Sm3 Sm1 35.63(15) . . ?
O2 Sm3 O5 69.3(2) . . ?
O2 Sm3 O13 133.5(2) . . ?
O2 Sm3 O17 77.6(2) . . ?
O2 Sm3 O16 73.3(2) . . ?
O5 Sm3 Sm2 45.53(15) . . ?
O5 Sm3 Sm4 48.18(14) . . ?
O5 Sm3 Sm1 59.12(15) . . ?
O15 Sm3 Sm2 118.65(19) . . ?
O15 Sm3 Sm4 120.72(17) . . ?
O15 Sm3 Sm1 177.00(17) . . ?
O15 Sm3 O1 142.5(2) . . ?
O15 Sm3 O2 145.1(2) . . ?
O15 Sm3 O5 123.6(2) . . ?
O15 Sm3 O13 77.6(2) . . ?
O15 Sm3 O17 78.9(2) . . ?
O15 Sm3 O16 75.2(3) . . ?
O14 Sm3 Sm2 97.9(2) . . ?
O14 Sm3 Sm4 156.1(2) . . ?
O14 Sm3 Sm1 103.55(19) . . ?
O14 Sm3 O1 79.2(2) . . ?
O14 Sm3 O2 117.2(2) . . ?
O14 Sm3 O5 143.1(2) . . ?
O14 Sm3 O15 73.5(3) . . ?
O14 Sm3 O13 85.9(3) . . ?
O14 Sm3 O17 147.5(3) . . ?
O14 Sm3 O16 84.4(3) . . ?
O13 Sm3 Sm2 41.08(15) . . ?
O13 Sm3 Sm4 114.93(15) . . ?
O13 Sm3 Sm1 102.97(16) . . ?
O13 Sm3 O5 69.1(2) . . ?
O17 Sm3 Sm2 110.36(16) . . ?
O17 Sm3 Sm4 41.96(16) . . ?
O17 Sm3 Sm1 103.71(16) . . ?
O17 Sm3 O5 67.9(2) . . ?
O17 Sm3 O13 104.8(2) . . ?
O16 Sm3 Sm2 166.12(19) . . ?
O16 Sm3 Sm4 81.51(17) . . ?
O16 Sm3 Sm1 104.13(18) . . ?
O16 Sm3 O5 129.6(2) . . ?
O16 Sm3 O13 152.7(2) . . ?
O16 Sm3 O17 72.1(2) . . ?
Sm3 Sm2 Sm5 88.825(15) . . ?
Sm3 Sm2 Sm1 62.903(14) . . ?
Sm5 Sm2 Sm1 62.407(12) . . ?
O1 Sm2 Sm3 40.11(15) . . ?
O1 Sm2 Sm5 93.83(15) . . ?
O1 Sm2 Sm1 36.85(15) . . ?
O1 Sm2 O5 67.4(2) . . ?
O1 Sm2 O25 131.2(2) . . ?
O4 Sm2 Sm3 93.93(15) . . ?
O4 Sm2 Sm5 40.24(14) . . ?
O4 Sm2 Sm1 36.25(14) . . ?
O4 Sm2 O1 72.9(2) . . ?
O4 Sm2 O5 68.6(2) . . ?
O4 Sm2 O13 135.4(2) . . ?
O4 Sm2 O25 76.9(2) . . ?
O5 Sm2 Sm3 44.38(14) . . ?
O5 Sm2 Sm5 46.04(14) . . ?
O5 Sm2 Sm1 59.49(14) . . ?
O13 Sm2 Sm3 43.34(16) . . ?
O13 Sm2 Sm5 112.33(15) . . ?
O13 Sm2 Sm1 106.13(17) . . ?
O13 Sm2 O1 76.7(2) . . ?
O13 Sm2 O5 69.9(2) . . ?
O13 Sm2 O25 100.6(2) . . ?
O12 Sm2 Sm3 83.79(17) . . ?
O12 Sm2 Sm5 162.10(18) . . ?
O12 Sm2 Sm1 99.77(18) . . ?
O12 Sm2 O1 70.1(2) . . ?
O12 Sm2 O4 123.9(2) . . ?
O12 Sm2 O5 128.1(2) . . ?
O12 Sm2 O13 72.6(2) . . ?
O12 Sm2 O25 156.6(2) . . ?
O11 Sm2 Sm3 122.9(2) . . ?
O11 Sm2 Sm5 120.22(19) . . ?
O11 Sm2 Sm1 172.63(19) . . ?
O11 Sm2 O1 144.0(2) . . ?
O11 Sm2 O4 140.8(2) . . ?
O11 Sm2 O5 127.6(2) . . ?
O11 Sm2 O13 79.6(3) . . ?
O11 Sm2 O12 77.2(3) . . ?
O11 Sm2 O10 72.6(3) . . ?
O11 Sm2 O25 79.5(2) . . ?
O10 Sm2 Sm3 158.50(18) . . ?
O10 Sm2 Sm5 95.50(18) . . ?
O10 Sm2 Sm1 100.62(17) . . ?
O10 Sm2 O1 118.4(2) . . ?
O10 Sm2 O4 76.4(2) . . ?
O10 Sm2 O5 140.9(2) . . ?
O10 Sm2 O13 147.9(2) . . ?
O10 Sm2 O12 85.8(2) . . ?
O10 Sm2 O25 89.8(2) . . ?
O25 Sm2 Sm3 106.95(16) . . ?
O25 Sm2 Sm5 41.23(14) . . ?
O25 Sm2 Sm1 103.61(14) . . ?
O25 Sm2 O5 66.2(2) . . ?
Sm2 Sm5 Sm4 91.160(16) . . ?
Sm2 Sm5 Sm1 62.233(13) . . ?
Sm4 Sm5 Sm1 61.952(13) . . ?
O4 Sm5 Sm2 40.18(14) . . ?
O4 Sm5 Sm4 94.04(15) . . ?
O4 Sm5 Sm1 36.14(14) . . ?
O4 Sm5 O5 68.1(2) . . ?
O4 Sm5 O25 78.2(2) . . ?
O4 Sm5 O21 130.1(2) . . ?
O3 Sm5 Sm2 94.62(14) . . ?
O3 Sm5 Sm4 39.47(15) . . ?
O3 Sm5 Sm1 36.65(14) . . ?
O3 Sm5 O4 72.4(2) . . ?
O3 Sm5 O5 69.6(2) . . ?
O3 Sm5 O25 133.9(2) . . ?
O3 Sm5 O24 128.7(2) . . ?
O3 Sm5 O21 75.9(2) . . ?
O5 Sm5 Sm2 45.46(14) . . ?
O5 Sm5 Sm4 47.83(14) . . ?
O5 Sm5 Sm1 59.28(14) . . ?
O25 Sm5 Sm2 42.70(16) . . ?
O25 Sm5 Sm4 110.96(16) . . ?
O25 Sm5 Sm1 104.90(16) . . ?
O25 Sm5 O5 66.8(2) . . ?
O25 Sm5 O21 98.3(2) . . ?
O24 Sm5 Sm2 82.22(17) . . ?
O24 Sm5 Sm4 166.18(16) . . ?
O24 Sm5 Sm1 104.25(16) . . ?
O24 Sm5 O4 73.1(2) . . ?
O24 Sm5 O5 127.6(2) . . ?
O24 Sm5 O25 72.0(2) . . ?
O24 Sm5 O21 153.6(2) . . ?
O22 Sm5 Sm2 124.85(18) . . ?
O22 Sm5 Sm4 117.8(2) . . ?
O22 Sm5 Sm1 172.53(19) . . ?
O22 Sm5 O4 147.0(2) . . ?
O22 Sm5 O3 138.1(2) . . ?
O22 Sm5 O5 126.8(2) . . ?
O22 Sm5 O25 82.3(2) . . ?
O22 Sm5 O24 75.7(3) . . ?
O22 Sm5 O21 78.7(2) . . ?
O23 Sm5 Sm2 155.65(18) . . ?
O23 Sm5 Sm4 94.80(17) . . ?
O23 Sm5 Sm1 100.17(18) . . ?
O23 Sm5 O4 115.7(2) . . ?
O23 Sm5 O3 75.7(2) . . ?
O23 Sm5 O5 141.9(2) . . ?
O23 Sm5 O25 150.2(2) . . ?
O23 Sm5 O24 86.6(2) . . ?
O23 Sm5 O22 72.4(3) . . ?
O23 Sm5 O21 91.8(2) . . ?
O21 Sm5 Sm2 107.64(15) . . ?
O21 Sm5 Sm4 40.18(15) . . ?
O21 Sm5 Sm1 101.94(15) . . ?
O21 Sm5 O5 65.2(2) . . ?
Sm3 Sm4 Sm5 88.418(15) . . ?
Sm3 Sm4 Sm1 62.915(14) . . ?
Sm5 Sm4 Sm1 62.309(13) . . ?
O3 Sm4 Sm3 94.13(14) . . ?
O3 Sm4 Sm5 39.40(14) . . ?
O3 Sm4 Sm1 36.95(14) . . ?
O3 Sm4 O5 67.9(2) . . ?
O3 Sm4 O21 77.9(2) . . ?
O3 Sm4 O20 72.1(2) . . ?
O3 Sm4 O17 130.9(2) . . ?
O2 Sm4 Sm3 40.50(15) . . ?
O2 Sm4 Sm5 93.05(16) . . ?
O2 Sm4 Sm1 36.15(16) . . ?
O2 Sm4 O3 73.0(2) . . ?
O2 Sm4 O5 66.8(2) . . ?
O2 Sm4 O21 130.2(2) . . ?
O2 Sm4 O20 131.6(2) . . ?
O2 Sm4 O17 77.7(2) . . ?
O5 Sm4 Sm3 44.23(14) . . ?
O5 Sm4 Sm5 45.63(14) . . ?
O5 Sm4 Sm1 59.08(14) . . ?
O21 Sm4 Sm3 104.62(16) . . ?
O21 Sm4 Sm5 42.41(17) . . ?
O21 Sm4 Sm1 104.52(17) . . ?
O21 Sm4 O5 65.0(2) . . ?
O21 Sm4 O20 72.2(2) . . ?
O21 Sm4 O17 92.8(2) . . ?
O20 Sm4 Sm3 166.22(16) . . ?
O20 Sm4 Sm5 80.35(16) . . ?
O20 Sm4 Sm1 104.41(16) . . ?
O20 Sm4 O5 125.8(2) . . ?
O20 Sm4 O17 150.3(2) . . ?
O19 Sm4 Sm3 118.75(19) . . ?
O19 Sm4 Sm5 130.22(19) . . ?
O19 Sm4 Sm1 166.08(19) . . ?
O19 Sm4 O3 146.8(2) . . ?
O19 Sm4 O2 135.3(2) . . ?
O19 Sm4 O5 132.8(2) . . ?
O19 Sm4 O21 88.6(3) . . ?
O19 Sm4 O20 74.9(2) . . ?
O19 Sm4 O18 72.1(3) . . ?
O19 Sm4 O17 79.3(2) . . ?
O18 Sm4 Sm3 93.35(17) . . ?
O18 Sm4 Sm5 152.43(18) . . ?
O18 Sm4 Sm1 94.19(18) . . ?
O18 Sm4 O3 113.1(2) . . ?
O18 Sm4 O2 71.4(2) . . ?
O18 Sm4 O5 135.7(2) . . ?
O18 Sm4 O21 158.4(2) . . ?
O18 Sm4 O20 93.0(2) . . ?
O18 Sm4 O17 93.0(2) . . ?
O17 Sm4 Sm3 41.33(15) . . ?
O17 Sm4 Sm5 106.11(16) . . ?
O17 Sm4 Sm1 104.18(15) . . ?
O17 Sm4 O5 64.7(2) . . ?
Sm2 Sm1 Sm3 55.103(13) . . ?
Sm2 Sm1 Sm5 55.360(12) . . ?
Sm5 Sm1 Sm3 80.661(14) . . ?
Sm4 Sm1 Sm3 55.263(12) . . ?
Sm4 Sm1 Sm2 83.590(14) . . ?
Sm4 Sm1 Sm5 55.739(12) . . ?
O1 Sm1 Sm3 34.51(14) . . ?
O1 Sm1 Sm2 35.88(15) . . ?
O1 Sm1 Sm5 86.35(15) . . ?
O1 Sm1 Sm4 86.59(14) . . ?
O1 Sm1 O3 108.3(2) . . ?
O4 Sm1 Sm3 85.68(15) . . ?
O4 Sm1 Sm2 35.24(14) . . ?
O4 Sm1 Sm5 35.17(14) . . ?
O4 Sm1 Sm4 87.22(14) . . ?
O4 Sm1 O1 70.9(2) . . ?
O4 Sm1 O3 69.74(19) . . ?
O3 Sm1 Sm3 85.51(14) . . ?
O3 Sm1 Sm2 86.53(14) . . ?
O3 Sm1 Sm5 34.96(14) . . ?
O3 Sm1 Sm4 35.29(14) . . ?
O2 Sm1 Sm3 35.02(14) . . ?
O2 Sm1 Sm2 86.51(15) . . ?
O2 Sm1 Sm5 85.78(15) . . ?
O2 Sm1 Sm4 34.92(15) . . ?
O2 Sm1 O1 69.0(2) . . ?
O2 Sm1 O4 108.3(2) . . ?
O2 Sm1 O3 70.1(2) . . ?
O8 Sm1 Sm3 81.01(19) . . ?
O8 Sm1 Sm2 114.61(18) . . ?
O8 Sm1 Sm5 161.49(18) . . ?
O8 Sm1 Sm4 110.55(17) . . ?
O8 Sm1 O1 80.0(2) . . ?
O8 Sm1 O4 145.0(2) . . ?
O8 Sm1 O3 140.2(2) . . ?
O8 Sm1 O2 77.7(2) . . ?
O8 Sm1 O9 72.5(2) . . ?
O8 Sm1 O6 80.5(2) . . ?
O9 Sm1 Sm3 108.61(17) . . ?
O9 Sm1 Sm2 78.53(16) . . ?
O9 Sm1 Sm5 116.20(16) . . ?
O9 Sm1 Sm4 161.22(17) . . ?
O9 Sm1 O1 75.6(2) . . ?
O9 Sm1 O4 81.5(2) . . ?
O9 Sm1 O3 147.1(2) . . ?
O9 Sm1 O2 136.8(2) . . ?
O6 Sm1 Sm3 120.44(17) . . ?
O6 Sm1 Sm2 161.00(16) . . ?
O6 Sm1 Sm5 106.74(16) . . ?
O6 Sm1 Sm4 80.11(17) . . ?
O6 Sm1 O1 150.8(2) . . ?
O6 Sm1 O4 133.5(2) . . ?
O6 Sm1 O3 74.5(2) . . ?
O6 Sm1 O2 85.7(2) . . ?
O6 Sm1 O9 118.5(2) . . ?
O7 Sm1 Sm3 157.70(17) . . ?
O7 Sm1 Sm2 107.16(16) . . ?
O7 Sm1 Sm5 77.59(17) . . ?
O7 Sm1 Sm4 114.03(16) . . ?
O7 Sm1 O1 137.8(2) . . ?
O7 Sm1 O4 73.7(2) . . ?
O7 Sm1 O3 79.5(2) . . ?
O7 Sm1 O2 145.9(2) . . ?
O7 Sm1 O8 120.9(2) . . ?
O7 Sm1 O9 77.2(2) . . ?
O7 Sm1 O6 71.3(2) . . ?
Sm3 O1 Sm2 99.2(2) . . ?
Sm3 O1 Sm1 109.5(2) . . ?
Sm2 O1 Sm1 107.3(2) . . ?
Sm2 O4 Sm5 99.6(2) . . ?
Sm2 O4 Sm1 108.5(2) . . ?
Sm5 O4 Sm1 108.7(2) . . ?
Sm5 O3 Sm4 101.1(2) . . ?
Sm5 O3 Sm1 108.4(2) . . ?
Sm4 O3 Sm1 107.8(2) . . ?
Sm3 O2 Sm1 109.4(2) . . ?
Sm4 O2 Sm3 99.7(2) . . ?
Sm4 O2 Sm1 108.9(3) . . ?
Sm3 O5 Sm2 90.1(2) . . ?
Sm3 O5 Sm5 160.8(3) . . ?
Sm3 O5 Sm4 87.59(19) . . ?
Sm2 O5 Sm5 88.5(2) . . ?
Sm2 O5 Sm4 157.8(3) . . ?
Sm5 O5 Sm4 86.54(18) . . ?
C73 O15 Sm3 135.8(7) . . ?
C75 O14 Sm3 136.4(7) . . ?
Sm2 O13 Sm3 95.6(2) . . ?
C54 O13 Sm3 124.6(7) . . ?
C54 O13 Sm2 125.1(6) . . ?
C52 O12 Sm2 133.3(7) . . ?
C33 O11 Sm2 137.9(8) . . ?
C31 O10 Sm2 136.4(7) . . ?
Sm5 O25 Sm2 96.1(2) . . ?
C166 O25 Sm2 125.4(6) . . ?
C166 O25 Sm5 124.1(6) . . ?
C168 O24 Sm5 133.4(7) . . ?
C147 O22 Sm5 136.1(7) . . ?
C145 O23 Sm5 137.5(7) . . ?
Sm4 O21 Sm5 97.4(2) . . ?
C132 O21 Sm5 124.0(6) . . ?
C132 O21 Sm4 124.6(7) . . ?
C130 O20 Sm4 132.0(6) . . ?
C111 O19 Sm4 138.4(7) . . ?
C109 O18 Sm4 136.7(8) . . ?
Sm3 O17 Sm4 96.7(2) . . ?
C96 O17 Sm3 125.3(6) . . ?
C96 O17 Sm4 122.7(6) . . ?
C94 O16 Sm3 131.4(7) . . ?
C16 O8 Sm1 130.5(7) . . ?
C18 O9 Sm1 131.3(6) . . ?
C3 O6 Sm1 130.0(6) . . ?
C1 O7 Sm1 133.5(6) . . ?
C134 C133 C130 122.6(10) . . ?
C138 C133 C130 119.4(10) . . ?
C138 C133 C134 117.7(10) . . ?
O7 C1 C4 115.2(9) . . ?
O7 C1 C2 123.4(9) . . ?
C2 C1 C4 121.3(9) . . ?
C16 C17 C18 127.5(10) . . ?
C30 C25 C18 119.6(9) . . ?
C30 C25 C26 118.3(9) . . ?
C26 C25 C18 122.0(9) . . ?
O6 C3 C2 125.9(9) . . ?
O6 C3 C10 116.1(9) . . ?
C2 C3 C10 117.8(9) . . ?
C9 C4 C1 123.4(9) . . ?
C5 C4 C1 118.6(9) . . ?
C5 C4 C9 118.0(10) . . ?
O17 C96 C103 114.5(9) . . ?
O17 C96 C95 124.4(9) . . ?
C95 C96 C103 121.0(10) . . ?
C8 C9 C4 120.7(10) . . ?
O20 C130 C133 117.1(9) . . ?
O20 C130 C131 123.9(9) . . ?
C131 C130 C133 119.0(9) . . ?
O12 C52 C55 116.3(11) . . ?
O12 C52 C53 124.3(10) . . ?
C53 C52 C55 119.3(10) . . ?
O9 C18 C17 123.6(9) . . ?
O9 C18 C25 116.3(9) . . ?
C17 C18 C25 120.0(9) . . ?
O15 C73 C76 116.7(10) . . ?
O15 C73 C74 122.9(11) . . ?
C74 C73 C76 120.4(10) . . ?
C78 C77 C76 119.5(11) . . ?
C104 C103 C96 120.4(10) . . ?
C104 C103 C108 117.1(11) . . ?
C108 C103 C96 122.5(10) . . ?
O18 C109 C110 125.4(11) . . ?
O18 C109 C112 114.8(11) . . ?
C110 C109 C112 119.7(11) . . ?
C132 C131 C130 126.0(10) . . ?
C99 C98 C97 121.2(13) . . ?
O23 C145 C146 123.2(11) . . ?
O23 C145 C148 116.6(11) . . ?
C146 C145 C148 120.0(11) . . ?
C3 C2 C1 124.1(10) . . ?
C98 C97 C94 121.2(11) . . ?
C98 C97 C102 119.4(11) . . ?
C102 C97 C94 119.3(11) . . ?
C56 C55 C52 122.9(12) . . ?
C56 C55 C60 118.9(12) . . ?
C60 C55 C52 118.2(10) . . ?
C135 C134 C133 121.7(12) . . ?
O8 C16 C17 122.6(10) . . ?
O8 C16 C19 115.1(10) . . ?
C17 C16 C19 122.2(10) . . ?
C79 C78 C77 121.4(12) . . ?
C170 C169 C166 122.4(10) . . ?
C170 C169 C174 116.3(12) . . ?
C174 C169 C166 121.1(12) . . ?
C96 C95 C94 125.9(10) . . ?
O16 C94 C97 117.0(10) . . ?
O16 C94 C95 125.0(10) . . ?
C95 C94 C97 118.0(10) . . ?
O25 C166 C169 114.1(9) . . ?
O25 C166 C167 124.3(10) . . ?
C167 C166 C169 121.6(10) . . ?
C54 C53 C52 124.9(10) . . ?
C11 C10 C3 124.1(10) . . ?
C15 C10 C3 117.3(10) . . ?
C15 C10 C11 118.6(10) . . ?
O21 C132 C131 122.1(10) . . ?
O21 C132 C139 115.1(9) . . ?
C131 C132 C139 122.8(9) . . ?
C105 C104 C103 121.8(12) . . ?
C144 C139 C132 121.5(10) . . ?
C140 C139 C132 121.0(10) . . ?
C140 C139 C144 117.5(11) . . ?
C29 C30 C25 120.1(11) . . ?
C27 C26 C25 120.5(11) . . ?
O13 C54 C53 124.5(9) . . ?
O13 C54 C67 111.2(16) . . ?
O13 C54 C61 117.1(10) . . ?
C53 C54 C67 123.7(16) . . ?
C53 C54 C61 118.2(11) . . ?
C77 C76 C73 117.6(10) . . ?
C77 C76 C81 119.0(11) . . ?
C81 C76 C73 123.4(11) . . ?
O24 C168 C167 122.7(11) . . ?
O24 C168 C175 121.3(12) . . ?
O24 C168 C181 111.4(13) . . ?
C167 C168 C175 115.8(11) . . ?
C167 C168 C181 124.8(13) . . ?
O19 C111 C110 123.4(9) . . ?
O19 C111 C124 118.1(19) . . ?
O19 C111 C118 115.2(12) . . ?
C110 C111 C124 117.9(19) . . ?
C110 C111 C118 121.3(11) . . ?
C12 C11 C10 120.8(12) . . ?
C166 C167 C168 126.4(10) . . ?
O10 C31 C32 124.0(11) . . ?
O10 C31 C34 115.3(12) . . ?
O10 C31 C40 114.1(19) . . ?
C32 C31 C34 120.6(12) . . ?
C32 C31 C40 121.5(19) . . ?
C80 C79 C78 118.9(12) . . ?
C109 C110 C111 123.7(10) . . ?
C171 C170 C169 122.6(12) . . ?
C117 C112 C109 118.7(11) . . ?
C117 C112 C113 117.5(13) . . ?
C113 C112 C109 123.8(13) . . ?
C176 C175 C168 123.9(11) . . ?
C176 C175 C180 120.0 . . ?
C180 C175 C168 116.0(11) . . ?
C177 C176 C175 120.0 . . ?
C176 C177 C178 120.0 . . ?
C179 C178 C177 120.0 . . ?
C178 C179 C180 120.0 . . ?
C179 C180 C175 120.0 . . ?
C142 C141 C140 118.4(12) . . ?
C136 C135 C134 120.0(13) . . ?
C105 C106 C107 120.5(12) . . ?
C6 C5 C4 121.1(11) . . ?
C8 C7 C6 119.9(11) . . ?
C106 C105 C104 119.7(13) . . ?
C28 C29 C30 120.7(12) . . ?
O22 C147 C146 122.9(9) . . ?
O22 C147 C154 106.6(15) . . ?
O22 C147 C160 120.2(12) . . ?
C146 C147 C154 130.4(15) . . ?
C146 C147 C160 116.9(12) . . ?
C143 C144 C139 119.8(11) . . ?
C33 C32 C31 125.1(11) . . ?
C139 C140 C141 122.9(11) . . ?
C145 C146 C147 125.6(11) . . ?
C5 C6 C7 120.3(12) . . ?
C106 C107 C108 120.1(13) . . ?
C133 C138 C137 120.6(12) . . ?
C20 C19 C16 121.1(11) . . ?
C20 C19 C24 117.6(12) . . ?
C24 C19 C16 121.2(11) . . ?
C26 C27 C28 120.2(12) . . ?
C7 C8 C9 120.0(11) . . ?
C153 C148 C145 116.9(12) . . ?
C149 C148 C145 124.4(14) . . ?
C149 C148 C153 118.7(14) . . ?
O11 C33 C32 123.4(11) . . ?
O11 C33 C46 116.2(13) . . ?
C32 C33 C46 120.3(12) . . ?
C80 C81 C76 119.9(13) . . ?
C142 C143 C144 120.0(11) . . ?
C35 C34 C31 122.5(13) . . ?
C35 C34 C39 120.0 . . ?
C39 C34 C31 117.5(13) . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C34 120.0 . . ?
C10 C15 C14 120.6(13) . . ?
C107 C108 C103 120.8(13) . . ?
C19 C20 C21 122.3(13) . . ?
C141 C142 C143 121.5(11) . . ?
C148 C153 C152 121.0(15) . . ?
C55 C56 C57 118.6(13) . . ?
C11 C12 C13 120.8(13) . . ?
C55 C60 C59 121.6(12) . . ?
C101 C102 C97 118.6(14) . . ?
C135 C136 C137 120.7(12) . . ?
C47 C46 C33 118.6(13) . . ?
C47 C46 C51 117.3(14) . . ?
C51 C46 C33 124.1(16) . . ?
C79 C80 C81 121.3(12) . . ?
C172 C171 C170 119.8(14) . . ?
C29 C28 C27 120.0(12) . . ?
C112 C117 C116 121.3(15) . . ?
O14 C75 C74 124.4(10) . . ?
O14 C75 C82 116.5(12) . . ?
O14 C75 C88 115.5(12) . . ?
C74 C75 C82 118.1(12) . . ?
C74 C75 C88 118.9(13) . . ?
C159 C154 C147 119.3(18) . . ?
C159 C154 C155 120.0 . . ?
C155 C154 C147 120.6(19) . . ?
C158 C159 C154 120.0 . . ?
C159 C158 C157 120.0 . . ?
C158 C157 C156 120.0 . . ?
C157 C156 C155 120.0 . . ?
C156 C155 C154 120.0 . . ?
C59 C58 C57 121.5(13) . . ?
C22 C21 C20 118.6(14) . . ?
C98 C99 C100 119.8(14) . . ?
C136 C137 C138 119.3(12) . . ?
C68 C67 C54 119(2) . . ?
C68 C67 C72 120.0 . . ?
C72 C67 C54 121(2) . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C67 120.0 . . ?
C101 C100 C99 119.6(13) . . ?
C23 C24 C19 120.0(13) . . ?
C173 C172 C171 121.2(14) . . ?
C48 C47 C46 122.5(17) . . ?
C148 C149 C150 119.8(17) . . ?
C114 C113 C112 122.0(17) . . ?
C129 C124 C111 123(2) . . ?
C129 C124 C125 120.0 . . ?
C125 C124 C111 117(2) . . ?
C128 C129 C124 120.0 . . ?
C129 C128 C127 120.0 . . ?
C126 C127 C128 120.0 . . ?
C127 C126 C125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C151 C150 C149 118.9(16) . . ?
C75 C74 C73 125.5(11) . . ?
C58 C57 C56 121.3(13) . . ?
C58 C59 C60 118.1(14) . . ?
C169 C174 C173 121.5(15) . . ?
C23 C22 C21 120.4(13) . . ?
C100 C101 C102 121.5(14) . . ?
C83 C82 C75 124.5(11) . . ?
C83 C82 C87 120.0 . . ?
C87 C82 C75 114.6(11) . . ?
C84 C83 C82 120.0 . . ?
C83 C84 C85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C87 120.0 . . ?
C86 C87 C82 120.0 . . ?
C115 C116 C117 117.2(17) . . ?
C12 C13 C14 119.7(13) . . ?
C115 C114 C113 118.9(16) . . ?
C151 C152 C153 119.3(18) . . ?
C22 C23 C24 121.0(14) . . ?
C49 C48 C47 119.3(19) . . ?
C13 C14 C15 119.3(14) . . ?
C152 C151 C150 122.1(16) . . ?
C172 C173 C174 118.2(15) . . ?
C46 C51 C50 119.7(19) . . ?
C114 C115 C116 123.1(16) . . ?
C50 C49 C48 120.3(17) . . ?
Cl2S C1S Cl1S 110.8(11) . . ?
C49 C50 C51 120.8(18) . . ?
Cl3S C2S Cl4S 101(3) . . ?
Cl8S C4S Cl7S 113.4(12) . . ?
Cl9S C5S Cl10 101.9(12) . . ?
C93 C88 C75 112.9(13) . . ?
C93 C88 C89 120.0 . . ?
C89 C88 C75 126.4(13) . . ?
C92 C93 C88 120.0 . . ?
C93 C92 C91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C91 C90 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C165 C160 C147 125.5(11) . . ?
C165 C160 C161 120.0 . . ?
C161 C160 C147 114.3(11) . . ?
C160 C165 C164 120.0 . . ?
C165 C164 C163 120.0 . . ?
C162 C163 C164 120.0 . . ?
C163 C162 C161 120.0 . . ?
C162 C161 C160 120.0 . . ?
C41 C40 C31 120(3) . . ?
C41 C40 C45 120.0 . . ?
C45 C40 C31 120(3) . . ?
C42 C41 C40 120.0 . . ?
C43 C42 C41 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C40 120.0 . . ?
C182 C181 C168 116.9(14) . . ?
C182 C181 C186 120.0 . . ?
C186 C181 C168 122.9(14) . . ?
C181 C182 C183 120.0 . . ?
C184 C183 C182 120.0 . . ?
C183 C184 C185 120.0 . . ?
C186 C185 C184 120.0 . . ?
C185 C186 C181 120.0 . . ?
C62 C61 C54 117.1(11) . . ?
C62 C61 C66 120.0 . . ?
C66 C61 C54 122.6(11) . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C123 C118 C111 122.6(13) . . ?
C123 C118 C119 120.0 . . ?
C119 C118 C111 117.3(12) . . ?
C118 C123 C122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C120 C121 C122 120.0 . . ?
C121 C120 C119 120.0 . . ?
C120 C119 C118 120.0 . . ?
Cl6S C3S Cl5S 116.6(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
