# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 2364377'
loop_
_audit_author_name
_audit_author_address
'Alexander Goloveshkin'
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2024-06-21 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H44 K N12 Nd O7 S2'
_chemical_formula_sum            'C48 H44 K N12 Nd O7 S2'
_chemical_formula_weight         1148.41
_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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.759(3)
_cell_length_b                   20.683(5)
_cell_length_c                   12.297(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.102(7)
_cell_angle_gamma                90
_cell_volume                     2482.1(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.7447.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.2034
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18025
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.656
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                5465
_reflns_number_total             9900
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 1620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9900
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      0.915
_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)+(0.0177P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C30-C27
 1.52 with sigma of 0.01
 N10-C30
 1.46 with sigma of 0.01
 C4S-C6S
 1.49 with sigma of 0.01
 C5S-C4S
 1.49 with sigma of 0.01
 C5S-O1S
 1.44 with sigma of 0.01
 O1S-C6S
 1.44 with sigma of 0.01
 C5S-C2S
 2.34 with sigma of 0.01
 C16-C17
 1.375 with sigma of 0.001
 C18-C17 = C19-C18 = C20-C19 = C20-C21 = C21-C16 = C16-C17
 1.375 with sigma of 0.005
 C38-C39 = C38-C43 = C42-C43 = C41-C42 = C41-C40 = C40-C39 = C28-C29 = C28-C27
 = C26-C27 = C25-C26 = C25-C24 = C29-C24 = C3-C2 = C4-C3 = C5-C4 = C6-C5 = C7-
 C6 = C7-C2
 1.375 with sigma of 0.005
2. Uiso/Uaniso restraints and constraints
C26 \\sim C25 \\sim C27 \\sim C30 \\sim C28 \\sim C24 \\sim C29 \\sim C23:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
H43 \\sim O1S \\sim C4S \\sim C5S \\sim C6S: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C38 \\sim C43 \\sim C42: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C8 \\sim N4 \\sim N5 \\sim N6: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N8 \\sim C31 \\sim N7: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C34 \\sim C33 \\sim C37 \\sim C36 \\sim C35 \\sim C32: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C43 \\sim C42 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C44: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C27 \\sim C30 \\sim N10 \\sim N11 \\sim N12: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C10 \\sim C11 \\sim C12: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C23 \\sim O4 \\sim Nd01: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
3. Others
 Sof(H4SC)=Sof(H4SD)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=1-FVAR(1)
 Sof(H4SA)=Sof(H4SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C2S(H2SA,H2SB), C30(H30A,H30B), C3S(H3SA,H3SB), C4S(H4SC,H4SD),
 C4S(H4SA,H4SB), C5S(H5SA,H5SB), C6S(H6SA,H6SB)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C9(H9), C3(H3), C4(H4), C43(H43), C31(H31), C13(H13), C33(H33),
 C7(H7), C39(H39), C11(H11), C6(H6), C40(H40), C42(H42), C12(H12), C21(H21),
 C34(H34), C18(H18), C20(H20), C14(H14), C36(H36), C35(H35), C29(H29), C26(H26),
  C28(H28), C25(H25)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C44(H44A,H44B,H44C)
;
_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
Nd01 Nd 0.52002(6) 0.45906(17) 0.69235(5) 0.03093(19) Uani 1 1 d . . . . .
S2 S 0.5246(3) 0.3992(2) 0.4533(3) 0.0331(9) Uani 1 1 d . . . . .
K1 K 0.7743(4) 0.2938(3) 0.5924(4) 0.0557(12) Uani 1 1 d . . . . .
S1 S 0.5305(3) 0.3154(2) 0.7871(3) 0.0338(9) Uani 1 1 d . . . . .
O2 O 0.4245(9) 0.3480(5) 0.7237(6) 0.037(2) Uani 1 1 d . . . . .
O5 O 0.6335(9) 0.3995(4) 0.5369(6) 0.030(2) Uani 1 1 d . . . . .
N7 N 0.2291(10) 0.5296(6) 0.7955(8) 0.034(3) Uani 1 1 d . U . . .
O1 O 0.5947(9) 0.5541(5) 0.6160(7) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.7667(10) 0.4911(5) 0.7398(8) 0.030(3) Uani 1 1 d . . . . .
O6 O 0.4896(10) 0.3358(5) 0.4151(7) 0.048(3) Uani 1 1 d . . . . .
O3 O 0.5785(10) 0.2559(5) 0.7401(7) 0.042(3) Uani 1 1 d . . . . .
N8 N 0.2710(10) 0.5006(5) 0.6975(8) 0.027(2) Uani 1 1 d . U . . .
C17 C 0.4183(12) 0.3467(5) 0.9811(9) 0.043(4) Uani 1 1 d D . . . .
H17 H 0.435025 0.390366 0.961294 0.052 Uiso 1 1 calc R U . . .
N9 N 0.4062(9) 0.4402(5) 0.5087(7) 0.032(3) Uani 1 1 d . . . . .
O4 O 0.4438(9) 0.4969(5) 0.8555(6) 0.040(2) Uani 1 1 d . U . . .
N1 N 0.8172(11) 0.5493(6) 0.6872(8) 0.032(3) Uani 1 1 d . . . . .
N3 N 0.6419(10) 0.3703(5) 0.7991(8) 0.030(3) Uani 1 1 d . . . . .
C2 C 0.7576(12) 0.6360(7) 0.5713(12) 0.037(5) Uani 1 1 d D . . . .
C9 C 0.8623(11) 0.4705(7) 0.8034(8) 0.024(4) Uani 1 1 d . . . . .
H9 H 0.942425 0.496326 0.809909 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6639(12) 0.6665(6) 0.5055(9) 0.030(3) Uani 1 1 d D . . . .
H3 H 0.576937 0.647178 0.493064 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6944(12) 0.7247(6) 0.4574(11) 0.042(4) Uani 1 1 d D . . . .
H4 H 0.628420 0.744971 0.411830 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6161(13) 0.4117(6) 0.2444(8) 0.038(3) Uani 1 1 d D U . . .
H43 H 0.591076 0.367634 0.235416 0.045 Uiso 1 1 calc R U . . .
N5 N 0.9032(16) 0.7776(8) 0.2503(13) 0.069(4) Uani 1 1 d . U . . .
C23 C 0.3228(15) 0.5248(8) 0.8705(10) 0.040(2) Uani 1 1 d . U . . .
O1S O 0.7654(12) 0.2388(7) 0.3894(10) 0.082(4) Uani 1 1 d D U . . .
C10 C 0.8571(13) 0.4104(7) 0.8666(10) 0.033(3) Uani 1 1 d . U . . .
C31 C 0.1707(12) 0.5019(7) 0.6247(10) 0.031(3) Uani 1 1 d . U . . .
H31 H 0.087340 0.520555 0.649256 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1694(12) 0.4792(6) 0.5139(9) 0.026(3) Uani 1 1 d . U . . .
C5 C 0.8191(11) 0.7542(6) 0.4742(10) 0.035(4) Uani 1 1 d D . . . .
N6 N 0.8662(17) 0.7518(10) 0.1810(12) 0.093(6) Uani 1 1 d . U . . .
C13 C 0.8946(14) 0.2994(8) 0.9927(11) 0.046(4) Uani 1 1 d . . . . .
H13 H 0.906336 0.261266 1.034664 0.055 Uiso 1 1 calc R U . . .
C33 C 0.0435(13) 0.4857(7) 0.4643(10) 0.038(3) Uani 1 1 d . U . . .
H33 H -0.027711 0.507980 0.501135 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8832(12) 0.6657(6) 0.5870(10) 0.039(4) Uani 1 1 d D . . . .
H7 H 0.948910 0.645597 0.632959 0.046 Uiso 1 1 calc R U . . .
C39 C 0.6250(14) 0.5078(6) 0.3557(10) 0.046(4) Uani 1 1 d D U . . .
H39 H 0.608759 0.528951 0.423021 0.055 Uiso 1 1 calc R U . . .
C11 C 0.9734(14) 0.4038(8) 0.9369(10) 0.041(3) Uani 1 1 d . U . . .
H11 H 1.039734 0.437388 0.940407 0.049 Uiso 1 1 calc R U . . .
C38 C 0.5937(13) 0.4435(5) 0.3417(8) 0.036(3) Uani 1 1 d D U . . .
C6 C 0.9156(12) 0.7236(6) 0.5380(10) 0.040(4) Uani 1 1 d D . . . .
H6 H 1.003665 0.742222 0.548054 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4592(13) 0.2966(5) 0.9151(10) 0.042(4) Uani 1 1 d D . . . .
N10 N 0.1555(17) 0.6696(7) 1.3312(12) 0.075(4) Uani 1 1 d D U . . .
C40 C 0.6807(16) 0.5403(7) 0.2689(10) 0.057(4) Uani 1 1 d D U . . .
H40 H 0.702156 0.584807 0.277006 0.068 Uiso 1 1 calc R U . . .
C42 C 0.6759(13) 0.4460(6) 0.1611(10) 0.047(4) Uani 1 1 d D U . . .
H42 H 0.696548 0.424320 0.095052 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7593(13) 0.3611(7) 0.8640(10) 0.032(3) Uani 1 1 d . . . . .
C12 C 0.9895(14) 0.3489(8) 0.9996(11) 0.044(4) Uani 1 1 d . U . . .
H12 H 1.065653 0.345100 1.047407 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4411(14) 0.2334(6) 0.9467(10) 0.051(4) Uani 1 1 d D . . . .
H21 H 0.473565 0.199038 0.902494 0.062 Uiso 1 1 calc R U . . .
N4 N 0.9528(13) 0.8108(7) 0.3321(11) 0.058(3) Uani 1 1 d . U . . .
C37 C 0.2784(12) 0.4490(9) 0.4582(9) 0.040(3) Uani 1 1 d . U . . .
C1 C 0.7192(13) 0.5746(6) 0.6294(10) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.8569(16) 0.8170(8) 0.4213(13) 0.054(4) Uani 1 1 d . U . . .
H8A H 0.772383 0.837945 0.393874 0.065 Uiso 1 1 calc R U . . .
H8B H 0.897351 0.845919 0.476939 0.065 Uiso 1 1 calc R U . . .
C34 C 0.0178(13) 0.4598(13) 0.3598(10) 0.065(4) Uani 1 1 d . U . . .
H34 H -0.071770 0.460364 0.329388 0.078 Uiso 1 1 calc R U . . .
C18 C 0.3525(13) 0.3318(7) 1.0766(9) 0.047(4) Uani 1 1 d D . . . .
H18 H 0.322066 0.366151 1.121697 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2906(14) 0.5494(8) 0.9777(10) 0.048(3) Uani 1 1 d D U . . .
C19 C 0.3288(15) 0.2693(7) 1.1097(12) 0.056(5) Uani 1 1 d D . . . .
C41 C 0.7066(17) 0.5107(6) 0.1705(11) 0.057(4) Uani 1 1 d D U . . .
C20 C 0.3755(14) 0.2208(8) 1.0431(10) 0.055(5) Uani 1 1 d D . . . .
H20 H 0.362001 0.177159 1.064408 0.066 Uiso 1 1 calc R U . . .
C27 C 0.2519(18) 0.5983(9) 1.1893(11) 0.082(4) Uani 1 1 d D U . . .
C14 C 0.7841(14) 0.3057(7) 0.9254(11) 0.039(4) Uani 1 1 d . . . . .
H14 H 0.721269 0.270705 0.920175 0.047 Uiso 1 1 calc R U . . .
C36 C 0.2516(15) 0.4276(8) 0.3501(11) 0.062(4) Uani 1 1 d . U . . .
H36 H 0.323087 0.408331 0.308974 0.074 Uiso 1 1 calc R U . . .
C35 C 0.1237(15) 0.4344(9) 0.3047(12) 0.074(4) Uani 1 1 d . U . . .
H35 H 0.109716 0.420729 0.231811 0.088 Uiso 1 1 calc R U . . .
C29 C 0.1851(15) 0.5916(8) 0.9991(10) 0.061(4) Uani 1 1 d D U . . .
H29 H 0.126176 0.605479 0.942097 0.073 Uiso 1 1 calc R U . . .
C22 C 0.2554(16) 0.2524(10) 1.2127(12) 0.073(6) Uani 1 1 d . . . . .
H22A H 0.316550 0.259413 1.274873 0.109 Uiso 1 1 calc R U . . .
H22B H 0.227459 0.206893 1.210449 0.109 Uiso 1 1 calc R U . . .
H22C H 0.174025 0.279811 1.220212 0.109 Uiso 1 1 calc R U . . .
C2S C 0.7991(18) 0.2535(9) 0.2756(13) 0.076(6) Uani 1 1 d D . . . .
H2SA H 0.887591 0.233558 0.254941 0.091 Uiso 1 1 calc R U . . .
H2SB H 0.804881 0.300735 0.263910 0.091 Uiso 1 1 calc R U . . .
C30 C 0.2624(19) 0.6242(9) 1.3073(12) 0.083(5) Uani 1 1 d D U . . .
H30A H 0.256870 0.587505 1.358753 0.100 Uiso 1 1 calc R U . . .
H30B H 0.352482 0.645412 1.317536 0.100 Uiso 1 1 calc R U . . .
C44 C 0.771(2) 0.5460(9) 0.0751(12) 0.084(6) Uani 1 1 d . U . . .
H44A H 0.753824 0.592520 0.081705 0.126 Uiso 1 1 calc R U . . .
H44B H 0.731871 0.530041 0.006912 0.126 Uiso 1 1 calc R U . . .
H44C H 0.870563 0.538327 0.075133 0.126 Uiso 1 1 calc R U . . .
C26 C 0.3580(19) 0.5569(9) 1.1658(12) 0.085(5) Uani 1 1 d D U . . .
H26 H 0.420278 0.544833 1.221688 0.102 Uiso 1 1 calc R U . . .
C28 C 0.1652(18) 0.6137(9) 1.1043(10) 0.076(4) Uani 1 1 d D U . . .
H28 H 0.088478 0.640720 1.118549 0.091 Uiso 1 1 calc R U . . .
C3S C 0.683(2) 0.2248(11) 0.2109(16) 0.107(8) Uani 1 1 d . . . . .
H3SA H 0.623071 0.259521 0.182843 0.129 Uiso 1 1 calc R U . . .
H3SB H 0.719731 0.200123 0.148349 0.129 Uiso 1 1 calc R U . . .
N11 N 0.042(2) 0.6452(10) 1.3239(15) 0.103(5) Uani 1 1 d . U . . .
N12 N -0.075(2) 0.6302(11) 1.3283(16) 0.130(7) Uani 1 1 d . U . . .
C4S C 0.6041(18) 0.1809(11) 0.2847(14) 0.091(5) Uani 1 1 d D U . . .
H4SC H 0.592865 0.137482 0.251939 0.109 Uiso 0.82(7) 1 calc R U P A 2
H4SD H 0.512615 0.199023 0.301142 0.109 Uiso 0.82(7) 1 calc R U P A 2
H4SA H 0.504481 0.184779 0.270971 0.109 Uiso 0.18(7) 1 calc R U P A 1
H4SB H 0.631886 0.135299 0.273965 0.109 Uiso 0.18(7) 1 calc R U P A 1
C25 C 0.3754(18) 0.5326(9) 1.0630(10) 0.079(4) Uani 1 1 d D U . . .
H25 H 0.448441 0.503233 1.050120 0.095 Uiso 1 1 calc R U . . .
C5S C 0.692(3) 0.1780(14) 0.385(2) 0.090(6) Uani 0.82(7) 1 d D U P A 2
H5SA H 0.634626 0.172532 0.450699 0.107 Uiso 0.82(7) 1 calc R U P A 2
H5SB H 0.757079 0.141354 0.380715 0.107 Uiso 0.82(7) 1 calc R U P A 2
C6S C 0.639(11) 0.203(8) 0.397(3) 0.088(6) Uani 0.18(7) 1 d D U P A 1
H6SA H 0.565642 0.231351 0.425890 0.106 Uiso 0.18(7) 1 calc R U P A 1
H6SB H 0.650419 0.165814 0.446293 0.106 Uiso 0.18(7) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd01 O2 2.510(10) . ?
Nd01 O5 2.531(8) . ?
Nd01 O1 2.298(10) . ?
Nd01 N2 2.563(10) . ?
Nd01 N8 2.578(9) . ?
Nd01 N9 2.545(9) . ?
Nd01 O4 2.280(9) . ?
Nd01 N3 2.550(10) . ?
S2 O5 1.477(8) . ?
S2 O6 1.433(9) . ?
S2 N9 1.588(10) . ?
S2 C38 1.784(12) . ?
K1 O5 2.669(9) . ?
K1 O3 2.753(10) . ?
K1 N3 3.264(11) . ?
K1 O1S 2.744(13) . ?
K1 H6 2.971(13) 2_746 ?
K1 N10 2.819(15) 2_647 ?
K1 N4 2.841(13) 2_746 ?
S1 O2 1.459(8) . ?
S1 O3 1.438(9) . ?
S1 N3 1.580(10) . ?
S1 C16 1.766(13) . ?
N7 N8 1.407(13) . ?
N7 C23 1.301(14) . ?
O1 C1 1.297(15) . ?
N2 N1 1.454(14) . ?
N2 C9 1.288(13) . ?
N8 C31 1.325(14) . ?
C17 H17 0.9500 . ?
C17 C16 1.3750(15) . ?
C17 C18 1.374(7) . ?
N9 C37 1.404(13) . ?
O4 C23 1.327(15) . ?
N1 C1 1.301(15) . ?
N3 C15 1.408(14) . ?
C2 C3 1.374(7) . ?
C2 C7 1.384(7) . ?
C2 C1 1.505(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.468(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(7) . ?
C43 H43 0.9500 . ?
C43 C38 1.382(7) . ?
C43 C42 1.377(7) . ?
N5 N6 1.068(18) . ?
N5 N4 1.310(18) . ?
C23 C24 1.449(17) . ?
O1S C2S 1.470(17) . ?
O1S C5S 1.447(13) . ?
O1S C6S 1.436(15) . ?
C10 C11 1.431(16) . ?
C10 C15 1.396(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.441(15) . ?
C32 C33 1.377(15) . ?
C32 C37 1.412(16) . ?
C5 C6 1.379(7) . ?
C5 C8 1.500(18) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(19) . ?
C13 C14 1.365(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.414(17) . ?
C7 H7 0.9500 . ?
C7 C6 1.377(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.375(7) . ?
C39 C40 1.374(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(18) . ?
C6 H6 0.9500 . ?
C16 C21 1.375(7) . ?
N10 C30 1.435(12) . ?
N10 N11 1.22(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.376(7) . ?
C15 C14 1.394(18) . ?
C12 H12 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.374(7) . ?
N4 C8 1.449(19) . ?
C37 C36 1.425(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C35 1.344(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(7) . ?
C24 C29 1.376(7) . ?
C24 C25 1.379(7) . ?
C19 C20 1.372(7) . ?
C19 C22 1.498(19) . ?
C41 C44 1.52(2) . ?
C20 H20 0.9500 . ?
C27 C30 1.550(12) . ?
C27 C26 1.375(7) . ?
C27 C28 1.382(7) . ?
C14 H14 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.374(18) . ?
C35 H35 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.386(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.50(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.370(7) . ?
C28 H28 0.9500 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.50(2) . ?
N11 N12 1.19(2) . ?
C4S H4SC 0.9900 . ?
C4S H4SD 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.504(13) . ?
C4S C6S 1.497(15) . ?
C25 H25 0.9500 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nd01 O5 80.4(3) . . ?
O2 Nd01 N2 123.4(3) . . ?
O2 Nd01 N8 87.2(3) . . ?
O2 Nd01 N9 80.5(3) . . ?
O2 Nd01 N3 55.6(3) . . ?
O5 Nd01 N2 83.4(3) . . ?
O5 Nd01 N8 126.5(3) . . ?
O5 Nd01 N9 56.4(3) . . ?
O5 Nd01 N3 80.5(3) . . ?
O1 Nd01 O2 164.6(3) . . ?
O1 Nd01 O5 88.2(3) . . ?
O1 Nd01 N2 64.8(3) . . ?
O1 Nd01 N8 91.4(3) . . ?
O1 Nd01 N9 84.7(3) . . ?
O1 Nd01 N3 132.7(3) . . ?
N2 Nd01 N8 142.5(3) . . ?
N9 Nd01 N2 130.5(3) . . ?
N9 Nd01 N8 70.3(3) . . ?
N9 Nd01 N3 123.3(3) . . ?
O4 Nd01 O2 93.3(3) . . ?
O4 Nd01 O5 167.3(3) . . ?
O4 Nd01 O1 99.8(3) . . ?
O4 Nd01 N2 91.1(3) . . ?
O4 Nd01 N8 63.6(3) . . ?
O4 Nd01 N9 133.7(3) . . ?
O4 Nd01 N3 86.9(3) . . ?
N3 Nd01 N2 68.4(3) . . ?
N3 Nd01 N8 131.8(3) . . ?
O5 S2 N9 102.8(5) . . ?
O5 S2 C38 105.1(6) . . ?
O6 S2 O5 113.8(6) . . ?
O6 S2 N9 117.2(6) . . ?
O6 S2 C38 107.9(5) . . ?
N9 S2 C38 109.3(5) . . ?
O5 K1 O3 92.5(3) . . ?
O5 K1 N3 66.3(3) . . ?
O5 K1 O1S 95.3(3) . . ?
O5 K1 H6 121.4(4) . 2_746 ?
O5 K1 N10 162.9(4) . 2_647 ?
O5 K1 N4 117.7(4) . 2_746 ?
O3 K1 N3 49.3(3) . . ?
O3 K1 H6 142.1(4) . 2_746 ?
O3 K1 N10 71.9(4) . 2_647 ?
O3 K1 N4 118.1(4) . 2_746 ?
N3 K1 H6 156.5(3) . 2_746 ?
O1S K1 O3 117.5(4) . . ?
O1S K1 N3 153.9(3) . . ?
O1S K1 H6 49.0(3) . 2_746 ?
O1S K1 N10 86.1(4) . 2_647 ?
O1S K1 N4 112.1(4) . 2_746 ?
N10 K1 N3 106.2(4) 2_647 . ?
N10 K1 H6 71.9(4) 2_647 2_746 ?
N10 K1 N4 77.1(5) 2_647 2_746 ?
N4 K1 N3 93.3(3) 2_746 . ?
N4 K1 H6 63.3(3) 2_746 2_746 ?
O2 S1 N3 101.9(6) . . ?
O2 S1 C16 107.3(6) . . ?
O3 S1 O2 114.3(5) . . ?
O3 S1 N3 115.4(6) . . ?
O3 S1 C16 107.4(6) . . ?
N3 S1 C16 110.3(6) . . ?
S1 O2 Nd01 103.9(5) . . ?
Nd01 O5 K1 115.6(3) . . ?
S2 O5 Nd01 102.3(4) . . ?
S2 O5 K1 122.9(5) . . ?
C23 N7 N8 111.7(10) . . ?
C1 O1 Nd01 121.7(8) . . ?
N1 N2 Nd01 115.6(6) . . ?
C9 N2 Nd01 137.1(9) . . ?
C9 N2 N1 107.3(10) . . ?
S1 O3 K1 104.4(5) . . ?
N7 N8 Nd01 116.0(6) . . ?
C31 N8 Nd01 133.3(8) . . ?
C31 N8 N7 110.7(10) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C18 C17 C16 118.1(13) . . ?
S2 N9 Nd01 98.4(4) . . ?
C37 N9 Nd01 139.3(8) . . ?
C37 N9 S2 121.8(8) . . ?
C23 O4 Nd01 124.2(7) . . ?
C1 N1 N2 109.1(10) . . ?
Nd01 N3 K1 97.6(3) . . ?
S1 N3 Nd01 98.5(4) . . ?
S1 N3 K1 81.5(4) . . ?
C15 N3 Nd01 140.1(9) . . ?
C15 N3 K1 93.1(7) . . ?
C15 N3 S1 121.0(9) . . ?
C3 C2 C7 117.8(12) . . ?
C3 C2 C1 120.1(11) . . ?
C7 C2 C1 122.0(11) . . ?
N2 C9 H9 117.4 . . ?
N2 C9 C10 125.1(12) . . ?
C10 C9 H9 117.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(12) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(12) . . ?
C5 C4 H4 119.5 . . ?
C38 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C42 C43 C38 117.8(12) . . ?
N6 N5 N4 177(2) . . ?
N7 C23 O4 124.0(12) . . ?
N7 C23 C24 117.7(12) . . ?
O4 C23 C24 118.2(10) . . ?
C2S O1S K1 140.7(10) . . ?
C5S O1S K1 114.1(14) . . ?
C5S O1S C2S 104.8(12) . . ?
C6S O1S K1 100.3(18) . . ?
C6S O1S C2S 111(2) . . ?
C11 C10 C9 111.8(12) . . ?
C15 C10 C9 129.1(11) . . ?
C15 C10 C11 119.1(13) . . ?
N8 C31 H31 115.2 . . ?
N8 C31 C32 129.6(12) . . ?
C32 C31 H31 115.2 . . ?
C33 C32 C31 113.2(11) . . ?
C33 C32 C37 120.0(10) . . ?
C37 C32 C31 126.7(10) . . ?
C4 C5 C6 119.0(11) . . ?
C4 C5 C8 122.5(10) . . ?
C6 C5 C8 118.5(11) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.8(14) . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.5(12) . . ?
C34 C33 H33 119.2 . . ?
C2 C7 H7 119.0 . . ?
C6 C7 C2 121.9(12) . . ?
C6 C7 H7 119.0 . . ?
C38 C39 H39 121.2 . . ?
C40 C39 H39 121.2 . . ?
C40 C39 C38 117.6(14) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(14) . . ?
C12 C11 H11 119.9 . . ?
C43 C38 S2 118.8(9) . . ?
C39 C38 S2 119.0(9) . . ?
C39 C38 C43 122.2(12) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(12) . . ?
C7 C6 H6 120.3 . . ?
C17 C16 S1 118.4(9) . . ?
C21 C16 S1 120.8(9) . . ?
C21 C16 C17 120.8(13) . . ?
C30 N10 K1 119.2(12) . 2_657 ?
N11 N10 K1 128.5(14) . 2_657 ?
N11 N10 C30 111.9(17) . . ?
C39 C40 H40 118.7 . . ?
C39 C40 C41 122.6(14) . . ?
C41 C40 H40 118.7 . . ?
C43 C42 H42 119.0 . . ?
C41 C42 C43 122.1(13) . . ?
C41 C42 H42 119.0 . . ?
C10 C15 N3 118.0(12) . . ?
C14 C15 N3 123.9(13) . . ?
C14 C15 C10 118.0(12) . . ?
C13 C12 C11 119.9(13) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 118.9(14) . . ?
C20 C21 H21 120.5 . . ?
N5 N4 K1 122.1(11) . 2_756 ?
N5 N4 C8 112.9(13) . . ?
C8 N4 K1 111.7(9) . 2_756 ?
N9 C37 C32 120.8(10) . . ?
N9 C37 C36 122.2(12) . . ?
C32 C37 C36 116.9(11) . . ?
O1 C1 N1 128.7(12) . . ?
O1 C1 C2 116.7(11) . . ?
N1 C1 C2 114.5(12) . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
N4 C8 C5 114.2(13) . . ?
N4 C8 H8A 108.7 . . ?
N4 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118.0(12) . . ?
C35 C34 H34 121.0 . . ?
C17 C18 H18 118.5 . . ?
C17 C18 C19 122.9(14) . . ?
C19 C18 H18 118.5 . . ?
C29 C24 C23 124.1(11) . . ?
C29 C24 C25 117.6(13) . . ?
C25 C24 C23 118.3(12) . . ?
C18 C19 C22 123.4(14) . . ?
C20 C19 C18 116.9(14) . . ?
C20 C19 C22 119.6(14) . . ?
C40 C41 C44 122.8(12) . . ?
C42 C41 C40 117.6(14) . . ?
C42 C41 C44 119.6(12) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 C21 122.2(15) . . ?
C19 C20 H20 118.9 . . ?
C26 C27 C30 111.4(12) . . ?
C26 C27 C28 116.5(14) . . ?
C28 C27 C30 131.9(14) . . ?
C13 C14 C15 122.8(14) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 C37 120.8(13) . . ?
C35 C36 H36 119.6 . . ?
C34 C35 C36 122.3(13) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C24 C29 H29 120.2 . . ?
C24 C29 C28 119.6(14) . . ?
C28 C29 H29 120.2 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1S C2S H2SA 110.8 . . ?
O1S C2S H2SB 110.8 . . ?
O1S C2S C3S 104.7(13) . . ?
H2SA C2S H2SB 108.9 . . ?
C3S C2S H2SA 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
N10 C30 C27 111.8(14) . . ?
N10 C30 H30A 109.3 . . ?
N10 C30 H30B 109.3 . . ?
C27 C30 H30A 109.3 . . ?
C27 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.1(15) . . ?
C25 C26 H26 119.4 . . ?
C27 C28 C29 122.9(14) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C2S C3S H3SA 110.1 . . ?
C2S C3S H3SB 110.1 . . ?
H3SA C3S H3SB 108.4 . . ?
C4S C3S C2S 107.9(16) . . ?
C4S C3S H3SA 110.1 . . ?
C4S C3S H3SB 110.1 . . ?
N12 N11 N10 168(3) . . ?
C3S C4S H4SC 111.1 . . ?
C3S C4S H4SD 111.1 . . ?
C3S C4S H4SA 110.8 . . ?
C3S C4S H4SB 110.8 . . ?
C3S C4S C5S 103.1(15) . . ?
H4SC C4S H4SD 109.1 . . ?
H4SA C4S H4SB 108.9 . . ?
C5S C4S H4SC 111.1 . . ?
C5S C4S H4SD 111.1 . . ?
C6S C4S C3S 105(3) . . ?
C6S C4S H4SA 110.8 . . ?
C6S C4S H4SB 110.8 . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.3(15) . . ?
C26 C25 H25 118.9 . . ?
O1S C5S C4S 106.1(15) . . ?
O1S C5S H5SA 110.5 . . ?
O1S C5S H5SB 110.5 . . ?
C4S C5S H5SA 110.5 . . ?
C4S C5S H5SB 110.5 . . ?
H5SA C5S H5SB 108.7 . . ?
O1S C6S C4S 107.0(17) . . ?
O1S C6S H6SA 110.3 . . ?
O1S C6S H6SB 110.3 . . ?
C4S C6S H6SA 110.3 . . ?
C4S C6S H6SB 110.3 . . ?
H6SA C6S H6SB 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd01 O1 C1 N1 -2.9(18) . . . . ?
Nd01 O1 C1 C2 177.3(9) . . . . ?
Nd01 N2 N1 C1 3.0(12) . . . . ?
Nd01 N2 C9 C10 7(2) . . . . ?
Nd01 N8 C31 C32 0(2) . . . . ?
Nd01 N9 C37 C32 3(2) . . . . ?
Nd01 N9 C37 C36 -175.9(11) . . . . ?
Nd01 O4 C23 N7 5(2) . . . . ?
Nd01 O4 C23 C24 -177.0(10) . . . . ?
Nd01 N3 C15 C10 -11(2) . . . . ?
Nd01 N3 C15 C14 169.5(10) . . . . ?
S2 N9 C37 C32 172.6(11) . . . . ?
S2 N9 C37 C36 -7(2) . . . . ?
K1 N3 C15 C10 94.9(12) . . . . ?
K1 N3 C15 C14 -84.8(13) . . . . ?
K1 O1S C2S C3S -140.3(14) . . . . ?
K1 O1S C5S C4S 136.3(19) . . . . ?
K1 O1S C6S C4S 169(9) . . . . ?
K1 N10 C30 C27 -124.7(14) 2_657 . . . ?
K1 N10 N11 N12 -15(14) 2_657 . . . ?
K1 N4 C8 C5 -78.4(12) 2_756 . . . ?
S1 N3 C15 C10 176.7(10) . . . . ?
S1 N3 C15 C14 -2.9(18) . . . . ?
S1 C16 C21 C20 -174.9(11) . . . . ?
O2 S1 O3 K1 83.9(6) . . . . ?
O2 S1 N3 Nd01 -0.6(5) . . . . ?
O2 S1 N3 K1 -97.1(4) . . . . ?
O2 S1 N3 C15 174.5(9) . . . . ?
O2 S1 C16 C17 -63.1(12) . . . . ?
O2 S1 C16 C21 114.9(12) . . . . ?
O5 S2 N9 Nd01 -3.4(6) . . . . ?
O5 S2 N9 C37 -176.4(11) . . . . ?
O5 S2 C38 C43 115.5(10) . . . . ?
O5 S2 C38 C39 -63.5(12) . . . . ?
N7 N8 C31 C32 178.4(12) . . . . ?
N7 C23 C24 C29 -17(3) . . . . ?
N7 C23 C24 C25 166.4(16) . . . . ?
N2 N1 C1 O1 -0.4(18) . . . . ?
N2 N1 C1 C2 179.3(11) . . . . ?
N2 C9 C10 C11 -174.7(12) . . . . ?
N2 C9 C10 C15 7(2) . . . . ?
O6 S2 O5 Nd01 -124.2(5) . . . . ?
O6 S2 O5 K1 7.6(8) . . . . ?
O6 S2 N9 Nd01 122.1(5) . . . . ?
O6 S2 N9 C37 -50.8(13) . . . . ?
O6 S2 C38 C43 -6.3(12) . . . . ?
O6 S2 C38 C39 174.8(11) . . . . ?
O3 S1 O2 Nd01 -124.5(5) . . . . ?
O3 S1 N3 Nd01 123.8(5) . . . . ?
O3 S1 N3 K1 27.3(5) . . . . ?
O3 S1 N3 C15 -61.1(11) . . . . ?
O3 S1 C16 C17 173.6(10) . . . . ?
O3 S1 C16 C21 -8.4(13) . . . . ?
N8 N7 C23 O4 1(2) . . . . ?
N8 N7 C23 C24 -176.6(13) . . . . ?
N8 C31 C32 C33 176.7(13) . . . . ?
N8 C31 C32 C37 1(2) . . . . ?
C17 C16 C21 C20 3(2) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 C22 -179.0(13) . . . . ?
N9 S2 O5 Nd01 3.5(6) . . . . ?
N9 S2 O5 K1 135.3(6) . . . . ?
N9 S2 C38 C43 -134.7(10) . . . . ?
N9 S2 C38 C39 46.3(13) . . . . ?
N9 C37 C36 C35 177.2(16) . . . . ?
O4 C23 C24 C29 164.6(16) . . . . ?
O4 C23 C24 C25 -12(3) . . . . ?
N1 N2 C9 C10 -175.7(11) . . . . ?
N3 S1 O2 Nd01 0.6(6) . . . . ?
N3 S1 O3 K1 -33.7(6) . . . . ?
N3 S1 C16 C17 47.1(12) . . . . ?
N3 S1 C16 C21 -134.8(11) . . . . ?
N3 C15 C14 C13 -176.0(12) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C7 C6 C5 2(2) . . . . ?
C9 N2 N1 C1 -174.6(10) . . . . ?
C9 C10 C11 C12 -177.3(12) . . . . ?
C9 C10 C15 N3 -5(2) . . . . ?
C9 C10 C15 C14 174.3(13) . . . . ?
C3 C2 C7 C6 -1(2) . . . . ?
C3 C2 C1 O1 -2(2) . . . . ?
C3 C2 C1 N1 178.4(13) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C3 C4 C5 C8 178.7(14) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C4 C5 C8 N4 -104.9(16) . . . . ?
C43 C42 C41 C40 3(2) . . . . ?
C43 C42 C41 C44 -179.5(14) . . . . ?
N5 N4 C8 C5 63.7(16) . . . . ?
C23 N7 N8 Nd01 -5.9(14) . . . . ?
C23 N7 N8 C31 175.5(12) . . . . ?
C23 C24 C29 C28 -178.2(17) . . . . ?
C23 C24 C25 C26 175.8(19) . . . . ?
O1S C2S C3S C4S -14(2) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C15 C14 C13 4(2) . . . . ?
C31 C32 C33 C34 -173.0(16) . . . . ?
C31 C32 C37 N9 -2(2) . . . . ?
C31 C32 C37 C36 176.9(14) . . . . ?
C32 C33 C34 C35 -7(3) . . . . ?
C32 C37 C36 C35 -2(3) . . . . ?
C33 C32 C37 N9 -178.0(13) . . . . ?
C33 C32 C37 C36 1(2) . . . . ?
C33 C34 C35 C36 6(3) . . . . ?
C7 C2 C3 C4 0(2) . . . . ?
C7 C2 C1 O1 174.0(13) . . . . ?
C7 C2 C1 N1 -6(2) . . . . ?
C39 C40 C41 C42 -1(3) . . . . ?
C39 C40 C41 C44 -178.4(16) . . . . ?
C11 C10 C15 N3 176.4(11) . . . . ?
C11 C10 C15 C14 -4(2) . . . . ?
C38 S2 O5 Nd01 117.9(4) . . . . ?
C38 S2 O5 K1 -110.2(6) . . . . ?
C38 S2 N9 Nd01 -114.7(5) . . . . ?
C38 S2 N9 C37 72.3(12) . . . . ?
C38 C43 C42 C41 -3(2) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C6 C5 C8 N4 72.0(17) . . . . ?
C16 S1 O2 Nd01 116.5(5) . . . . ?
C16 S1 O3 K1 -157.1(5) . . . . ?
C16 S1 N3 Nd01 -114.3(5) . . . . ?
C16 S1 N3 K1 149.2(5) . . . . ?
C16 S1 N3 C15 60.7(11) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C16 C21 C20 C19 -1(2) . . . . ?
C40 C39 C38 S2 178.7(11) . . . . ?
C40 C39 C38 C43 0(2) . . . . ?
C42 C43 C38 S2 -176.8(10) . . . . ?
C42 C43 C38 C39 2(2) . . . . ?
C15 C10 C11 C12 1(2) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C37 C32 C33 C34 3(2) . . . . ?
C37 C36 C35 C34 -2(3) . . . . ?
C1 C2 C3 C4 175.8(13) . . . . ?
C1 C2 C7 C6 -176.7(13) . . . . ?
C8 C5 C6 C7 -179.8(14) . . . . ?
C18 C17 C16 S1 174.6(10) . . . . ?
C18 C17 C16 C21 -3(2) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C24 C29 C28 C27 4(3) . . . . ?
C27 C26 C25 C24 2(4) . . . . ?
C14 C13 C12 C11 -1(2) . . . . ?
C29 C24 C25 C26 -1(3) . . . . ?
C22 C19 C20 C21 178.7(13) . . . . ?
C2S O1S C5S C4S -38(3) . . . . ?
C2S O1S C6S C4S 13(14) . . . . ?
C2S C3S C4S C5S -9(3) . . . . ?
C2S C3S C4S C6S 21(8) . . . . ?
C30 N10 N11 N12 158(12) . . . . ?
C30 C27 C26 C25 -174.4(19) . . . . ?
C30 C27 C28 C29 170(2) . . . . ?
C26 C27 C30 N10 177.6(18) . . . . ?
C26 C27 C28 C29 -3(3) . . . . ?
C28 C27 C30 N10 4(3) . . . . ?
C28 C27 C26 C25 0(3) . . . . ?
C3S C4S C5S O1S 29(3) . . . . ?
C3S C4S C6S O1S -21(13) . . . . ?
N11 N10 C30 C27 62(2) . . . . ?
C25 C24 C29 C28 -2(3) . . . . ?
C5S O1S C2S C3S 31(2) . . . . ?
C6S O1S C2S C3S 0(9) . . . . ?


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

data_ErL2HL2
_database_code_depnum_ccdc_archive 'CCDC 2367003'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_ErL2HL2             
;
PROBLEM: Check Calcd Resid. Dens.  1.85Ang From C26A            3.65 eA-3  
RESPONSE: This arises from strong abroption effects that were not corrected for.
;
# end Validation Reply Form

_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C46 H35 Er N6 O6 S2)'
_chemical_formula_sum            'C92 H70 Er2 N12 O12 S4'
_chemical_formula_weight         1998.36
_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 0.0034 0.0017 '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'
Er Er -0.2109 5.1989 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0115 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1301 0.1311 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.530
_cell_length_b                   28.990
_cell_length_c                   22.510
_cell_angle_alpha                90
_cell_angle_beta                 106.74
_cell_angle_gamma                90
_cell_volume                     9704.9
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12272
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      34.18
_cell_measurement_theta_min      1.11
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.862
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            100934
_diffrn_reflns_point_group_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.208
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.958
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'ALBA XALOC beamline'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'MD2M - Maatel + Dectris PILATUS 6M'
_diffrn_measurement_method       'ω rotation at various κ'
_diffrn_radiation_wavelength     0.72931
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12272
_reflns_number_total             15136
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.658
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         15136
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.016
_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)+(0.0926P)²+33.6323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38A-C39A \\sim C38A-C39"
 with sigma of 0.02
 C39A-C44A \\sim C39"-C44"
 with sigma of 0.02
 C39A-C40A \\sim C39"-C40"
 with sigma of 0.02
 C42A-C43A \\sim C42"-C43"
 with sigma of 0.02
 C42A-C41A \\sim C42"-C41"
 with sigma of 0.02
 C42A-C45A \\sim C42"-C45"
 with sigma of 0.02
 C44A-C43A \\sim C44"-C43"
 with sigma of 0.02
 C40A-C41A \\sim C40"-C41"
 with sigma of 0.02
 C45A-C46A \\sim C45"-C46"
 with sigma of 0.02
 C38A-C44A \\sim C38A-C44"
 with sigma of 0.04
 C38A-C40A \\sim C38A-C40"
 with sigma of 0.04
 C39A-C43A \\sim C39"-C43"
 with sigma of 0.04
 C39A-C41A \\sim C39"-C41"
 with sigma of 0.04
 C42A-C44A \\sim C42"-C44"
 with sigma of 0.04
 C42A-C40A \\sim C42"-C40"
 with sigma of 0.04
 C42A-C46A \\sim C42"-C46"
 with sigma of 0.04
 C44A-C40A \\sim C44"-C40"
 with sigma of 0.04
 C43A-C41A \\sim C43"-C41"
 with sigma of 0.04
 C43A-C45A \\sim C43"-C45"
 with sigma of 0.04
 C41A-C45A \\sim C41"-C45"
 with sigma of 0.04
 C39A-C38A \\sim C39"-C38A
 with sigma of 0.02
 C45A-C42A \\sim C42"-C45"
 with sigma of 0.02
 C45"-C46" \\sim C46A-C45A
 with sigma of 0.02
 C15-C16' \\sim C15-C16
 with sigma of 0.02
 C16'-C17' \\sim C16-C17
 with sigma of 0.02
 C16'-C21' \\sim C16-C21
 with sigma of 0.02
 C18'-C17' \\sim C18-C17
 with sigma of 0.02
 C18'-C19' \\sim C18-C19
 with sigma of 0.02
 C21'-C20' \\sim C21-C20
 with sigma of 0.02
 C19'-C20' \\sim C19-C20
 with sigma of 0.02
 C19'-C22' \\sim C19-C22
 with sigma of 0.02
 C22'-C23' \\sim C22-C23
 with sigma of 0.02
 C15-C17' \\sim C15-C17
 with sigma of 0.04
 C15-C21' \\sim C15-C21
 with sigma of 0.04
 C16'-C18' \\sim C16-C18
 with sigma of 0.04
 C16'-C20' \\sim C16-C20
 with sigma of 0.04
 C18'-C20' \\sim C18-C20
 with sigma of 0.04
 C18'-C22' \\sim C18-C22
 with sigma of 0.04
 C17'-C21' \\sim C17-C21
 with sigma of 0.04
 C17'-C19' \\sim C17-C19
 with sigma of 0.04
 C21'-C19' \\sim C21-C19
 with sigma of 0.04
 C19'-C23' \\sim C19-C23
 with sigma of 0.04
 C20'-C22' \\sim C20-C22
 with sigma of 0.04
 C16-C15 \\sim C16'-C15
 with sigma of 0.02
 C22'-C19' \\sim C19-C22
 with sigma of 0.02
 C23'-C22' \\sim C23-C22
 with sigma of 0.02
 C39-C38 \\sim C39'-C38
 with sigma of 0.02
 C39-C44 \\sim C39'-C44'
 with sigma of 0.02
 C39-C40 \\sim C39'-C40'
 with sigma of 0.02
 C44-C43 \\sim C44'-C43'
 with sigma of 0.02
 C42-C41 \\sim C42'-C41'
 with sigma of 0.02
 C42-C43 \\sim C42'-C43'
 with sigma of 0.02
 C42-C45 \\sim C42'-C45'
 with sigma of 0.02
 C41-C40 \\sim C41'-C40'
 with sigma of 0.02
 C45-C46 \\sim C45'-C46'
 with sigma of 0.02
 C39-C41 \\sim C39'-C41'
 with sigma of 0.04
 C39-C43 \\sim C39'-C43'
 with sigma of 0.04
 C38-C44 \\sim C38-C44'
 with sigma of 0.04
 C38-C40 \\sim C38-C40'
 with sigma of 0.04
 C44-C42 \\sim C44'-C42'
 with sigma of 0.04
 C44-C40 \\sim C44'-C40'
 with sigma of 0.04
 C42-C40 \\sim C42'-C40'
 with sigma of 0.04
 C42-C46 \\sim C42'-C46'
 with sigma of 0.04
 C41-C43 \\sim C41'-C43'
 with sigma of 0.04
 C41-C45 \\sim C41'-C45'
 with sigma of 0.04
 C43-C45 \\sim C43'-C45'
 with sigma of 0.04
 C38-C39 \\sim C39'-C38
 with sigma of 0.02
 C45-C42 \\sim C42'-C45'
 with sigma of 0.02
 C46-C45 \\sim C46'-C45'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C16') \\sim Ueq, Uanis(C21') \\sim Ueq, Uanis(C20') \\sim Ueq,
Uanis(C19') \\sim Ueq, Uanis(C18') \\sim Ueq, Uanis(C17') \\sim Ueq,
Uanis(C22') \\sim Ueq, Uanis(C23') \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C40') \\sim Ueq,
Uanis(C41') \\sim Ueq, Uanis(C42') \\sim Ueq, Uanis(C45') \\sim Ueq,
Uanis(C46') \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C43')
\\sim Ueq, Uanis(C44') \\sim Ueq, Uanis(C39') \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C46A) = Uanis(C46")
Uanis(C45") = Uanis(C45A)
Uanis(C41A) = Uanis(C41")
Uanis(C40A) = Uanis(C40")
Uanis(C39A) = Uanis(C39")
Uanis(C44A) = Uanis(C44")
Uanis(C43A) = Uanis(C43")
Uanis(C42A) = Uanis(C42")
Uanis(C23) = Uanis(C23')
Uanis(C22') = Uanis(C22)
Uanis(C19') = Uanis(C19)
Uanis(C20') = Uanis(C20)
Uanis(C21') = Uanis(C21)
Uanis(C16') = Uanis(C16)
Uanis(C18') = Uanis(C18)
Uanis(C17') = Uanis(C17)
Uanis(C46) = Uanis(C46')
Uanis(C45) = Uanis(C45')
4. Others
 Sof(C39")=Sof(C44")=Sof(H44")=Sof(C43")=Sof(H43")=Sof(C42")=Sof(C41")=
 Sof(H41")=Sof(C40")=Sof(H40")=Sof(C45")=Sof(C46")=Sof(H46")=1-FVAR(1)
 Sof(C39A)=Sof(C44A)=Sof(H44A)=Sof(C43A)=Sof(H43A)=Sof(C42A)=Sof(C41A)=
 Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C45A)=Sof(C46A)=Sof(H46A)=FVAR(1)
 Sof(C23)=Sof(H23)=Sof(C21)=Sof(H21)=Sof(C20)=Sof(H20)=Sof(C19)=Sof(C18)=
 Sof(H18)=Sof(C17)=Sof(H17)=Sof(C16)=Sof(C22)=1-FVAR(2)
 Sof(C22')=Sof(C16')=Sof(C21')=Sof(H21')=Sof(C20')=Sof(H20')=Sof(C19')=
 Sof(C18')=Sof(H18')=Sof(C17')=Sof(H17')=Sof(C23')=Sof(H23')=FVAR(2)
 Sof(C46')=Sof(H46')=Sof(C43')=Sof(H43')=Sof(C44')=Sof(H44')=Sof(C39')=
 Sof(C40')=Sof(H40')=Sof(C41')=Sof(H41')=Sof(C42')=Sof(C45')=1-FVAR(3)
 Sof(C46)=Sof(H46)=Sof(C45)=Sof(C44)=Sof(H44)=Sof(C39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=Sof(C42)=Sof(C43)=Sof(H43)=FVAR(3)
5.a Riding coordinates:
 N6A(H6A), N3(H3)
5.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3AA), C5A(H5A), C6A(H6AA), C10A(H10A), C11A(H11A), C12A(H12A),
 C13A(H13A), C14A(H14A), C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A),
 C25A(H25A), C26A(H26A), C28A(H28A), C29A(H29A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C37A(H37A), C44A(H44A), C43A(H43A), C41A(H41A),
 C40A(H40A), C44"(H44"), C43"(H43"), C41"(H41"), C40"(H40"), C33(H33), C35(H35),
  C37(H37), C21'(H21'), C20'(H20'), C18'(H18'), C17'(H17'), C21(H21), C20(H20),
 C18(H18), C17(H17), C2(H2), C3(H3A), C34(H34), C5(H5), C36(H36), C6(H6),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C25(H25), C26(H26), C28(H28),
  C43'(H43'), C44'(H44'), C40'(H40'), C41'(H41'), C29(H29), C44(H44), C40(H40),
 C41(H41), C43(H43)
5.c Fitted hexagon refined as free rotating group:
 C39A(C44A,C43A,C42A,C41A,C40A), C39"(C44",C43",C42",C41",C40"), C16'(C21',
 C20',C19',C18',C17'), C21(C20,C19,C18,C17,C16), C43'(C44',C39',C40',C41',C42'),
  C44(C39,C40,C41,C42,C43)
5.d Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C30A(H30D,H30E,H30F), C7(H7A,H7B,H7C), C30(H30A,H30B,H30C)
5.e :
 C23A(H23A), C46A(H46A), C46"(H46"), C23(H23), C46(H46), C46'(H46'), C23'(H23')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er2 Er 0.92905(2) 0.17306(2) 0.42527(2) 0.06856(14) Uani 1 1 d . . . . .
S1A S 1.08404(12) 0.22390(8) 0.51596(9) 0.0664(5) Uani 1 1 d . . . . .
S2A S 0.77125(13) 0.20758(8) 0.46764(9) 0.0711(5) Uani 1 1 d . . . . .
O1A O 1.0157(3) 0.24153(19) 0.4600(2) 0.0679(13) Uani 1 1 d . . . . .
O2A O 1.1757(3) 0.2318(2) 0.5156(2) 0.0743(14) Uani 1 1 d . . . . .
O3A O 0.8423(4) 0.1259(2) 0.3573(3) 0.0795(15) Uani 1 1 d . . . . .
O4A O 0.8482(4) 0.1785(2) 0.4992(3) 0.0767(15) Uani 1 1 d . . . . .
O5A O 0.7533(4) 0.2456(2) 0.5034(3) 0.0852(17) Uani 1 1 d . . . . .
O6A O 1.0401(4) 0.1549(2) 0.3802(3) 0.0851(16) Uani 1 1 d . . . . .
N1A N 1.0533(4) 0.1724(2) 0.5163(3) 0.0677(16) Uani 1 1 d . . . . .
N2A N 0.9426(4) 0.0942(2) 0.4596(3) 0.0761(18) Uani 1 1 d . . . . .
N3A N 0.8776(5) 0.0635(3) 0.4221(4) 0.086(2) Uani 1 1 d . . . . .
N4A N 0.7964(4) 0.2201(2) 0.4064(3) 0.0642(15) Uani 1 1 d . . . . .
N5A N 0.9116(4) 0.2134(2) 0.3268(3) 0.0645(15) Uani 1 1 d . . . . .
N6A N 0.9801(4) 0.2014(3) 0.2995(3) 0.0736(18) Uani 1 1 d . . . . .
H6A H 0.9813 0.2099 0.2613 0.088 Uiso 1 1 d R U . . .
C1A C 1.0678(5) 0.2541(3) 0.5805(3) 0.0666(19) Uani 1 1 d . . . . .
C2A C 0.9879(5) 0.2508(3) 0.5945(4) 0.081(2) Uani 1 1 d . . . . .
H2A H 0.9408 0.2323 0.5696 0.097 Uiso 1 1 calc R U . . .
C3A C 0.9758(5) 0.2742(4) 0.6443(4) 0.086(3) Uani 1 1 d . . . . .
H3AA H 0.9203 0.2714 0.6539 0.103 Uiso 1 1 calc R U . . .
C4A C 1.0428(6) 0.3017(3) 0.6810(4) 0.080(2) Uani 1 1 d . . . . .
C5A C 1.1238(6) 0.3054(4) 0.6656(4) 0.085(3) Uani 1 1 d . . . . .
H5A H 1.1708 0.3242 0.6901 0.103 Uiso 1 1 calc R U . . .
C6A C 1.1361(5) 0.2819(3) 0.6151(4) 0.081(2) Uani 1 1 d . . . . .
H6AA H 1.1907 0.2848 0.6044 0.097 Uiso 1 1 calc R U . . .
C7A C 1.0319(7) 0.3258(4) 0.7372(5) 0.100(3) Uani 1 1 d . . . . .
H7AA H 0.9678 0.3309 0.7323 0.150 Uiso 1 1 calc R U . . .
H7AB H 1.0629 0.3556 0.7420 0.150 Uiso 1 1 calc R U . . .
H7AC H 1.0577 0.3068 0.7740 0.150 Uiso 1 1 calc R U . . .
C8A C 1.0973(5) 0.1405(3) 0.5617(4) 0.070(2) Uani 1 1 d . . . . .
C9A C 1.0698(6) 0.0945(3) 0.5563(4) 0.078(2) Uani 1 1 d . . . . .
C10A C 1.1163(6) 0.0621(3) 0.6023(4) 0.088(3) Uani 1 1 d . . . . .
H10A H 1.0987 0.0306 0.5984 0.105 Uiso 1 1 calc R U . . .
C11A C 1.1861(7) 0.0758(4) 0.6522(5) 0.097(3) Uani 1 1 d . . . . .
H11A H 1.2154 0.0542 0.6832 0.116 Uiso 1 1 calc R U . . .
C12A C 1.2128(6) 0.1212(4) 0.6565(4) 0.088(3) Uani 1 1 d . . . . .
H12A H 1.2617 0.1308 0.6904 0.106 Uiso 1 1 calc R U . . .
C13A C 1.1702(6) 0.1529(3) 0.6128(4) 0.079(2) Uani 1 1 d . . . . .
H13A H 1.1903 0.1841 0.6170 0.095 Uiso 1 1 calc R U . . .
C14A C 0.9965(6) 0.0743(3) 0.5079(4) 0.084(2) Uani 1 1 d . . . . .
H14A H 0.9866 0.0422 0.5121 0.101 Uiso 1 1 calc R U . . .
C15A C 0.8302(6) 0.0849(3) 0.3718(4) 0.079(2) Uani 1 1 d . . . . .
C16A C 0.7546(6) 0.0586(3) 0.3287(5) 0.083(2) Uani 1 1 d . . . . .
C17A C 0.7130(6) 0.0220(3) 0.3469(5) 0.089(3) Uani 1 1 d . . . . .
H17A H 0.7335 0.0102 0.3879 0.107 Uiso 1 1 calc R U . . .
C18A C 0.6393(6) 0.0025(4) 0.3031(6) 0.097(3) Uani 1 1 d . . . . .
H18A H 0.6107 -0.0232 0.3154 0.116 Uiso 1 1 calc R U . . .
C19A C 0.6068(6) 0.0179(4) 0.2452(5) 0.089(3) Uani 1 1 d . . . . .
C20A C 0.6465(8) 0.0551(4) 0.2268(5) 0.112(3) Uani 1 1 d . . . . .
H20A H 0.6246 0.0667 0.1857 0.135 Uiso 1 1 calc R U . . .
C21A C 0.7199(7) 0.0759(4) 0.2695(5) 0.104(3) Uani 1 1 d . . . . .
H21A H 0.7464 0.1025 0.2574 0.125 Uiso 1 1 calc R U . . .
C22A C 0.5291(7) -0.0029(5) 0.2008(6) 0.117(4) Uani 1 1 d . . . . .
C23A C 0.4670(8) -0.0197(6) 0.1651(7) 0.148(5) Uani 1 1 d . . . . .
H23A H 0.4165 -0.0333 0.1361 0.178 Uiso 1 1 calc R U . . .
C24A C 0.6768(5) 0.1707(3) 0.4499(4) 0.067(2) Uani 1 1 d . . . . .
C25A C 0.6295(6) 0.1639(3) 0.4930(4) 0.082(2) Uani 1 1 d . . . . .
H25A H 0.6444 0.1811 0.5306 0.098 Uiso 1 1 calc R U . . .
C26A C 0.5611(6) 0.1322(4) 0.4807(5) 0.090(3) Uani 1 1 d . . . . .
H26A H 0.5290 0.1276 0.5103 0.108 Uiso 1 1 calc R U . . .
C27A C 0.5372(5) 0.1065(3) 0.4256(5) 0.085(3) Uani 1 1 d . . . . .
C28A C 0.5824(5) 0.1140(3) 0.3831(4) 0.076(2) Uani 1 1 d . . . . .
H28A H 0.5661 0.0975 0.3450 0.091 Uiso 1 1 calc R U . . .
C29A C 0.6538(4) 0.1465(3) 0.3951(4) 0.073(2) Uani 1 1 d . . . . .
H29A H 0.6855 0.1514 0.3654 0.087 Uiso 1 1 calc R U . . .
C30A C 0.4634(6) 0.0721(4) 0.4142(6) 0.108(3) Uani 1 1 d . . . . .
H30D H 0.4753 0.0505 0.4491 0.162 Uiso 1 1 calc R U . . .
H30E H 0.4598 0.0552 0.3759 0.162 Uiso 1 1 calc R U . . .
H30F H 0.4063 0.0880 0.4101 0.162 Uiso 1 1 calc R U . . .
C31A C 0.7430(5) 0.2475(3) 0.3600(3) 0.0621(18) Uani 1 1 d . . . . .
C32A C 0.7695(5) 0.2564(3) 0.3056(3) 0.0631(18) Uani 1 1 d . . . . .
C33A C 0.7162(5) 0.2839(3) 0.2596(4) 0.075(2) Uani 1 1 d . . . . .
H33A H 0.7350 0.2898 0.2237 0.090 Uiso 1 1 calc R U . . .
C34A C 0.6377(6) 0.3031(3) 0.2632(4) 0.084(2) Uani 1 1 d . . . . .
H34A H 0.6027 0.3220 0.2306 0.101 Uiso 1 1 calc R U . . .
C35A C 0.6098(5) 0.2945(3) 0.3156(4) 0.083(2) Uani 1 1 d . . . . .
H35A H 0.5548 0.3073 0.3184 0.099 Uiso 1 1 calc R U . . .
C36A C 0.6606(5) 0.2677(3) 0.3633(4) 0.074(2) Uani 1 1 d . . . . .
H36A H 0.6408 0.2626 0.3989 0.089 Uiso 1 1 calc R U . . .
C37A C 0.8490(5) 0.2384(3) 0.2928(4) 0.068(2) Uani 1 1 d . . . . .
H37A H 0.8557 0.2463 0.2534 0.081 Uiso 1 1 calc R U . . .
C38A C 1.0419(5) 0.1713(3) 0.3290(4) 0.072(2) Uani 1 1 d D . . . .
C39A C 1.1128(5) 0.1531(3) 0.3049(4) 0.065(2) Uani 0.659(7) 1 d DG U P A 1
C44A C 1.1619(6) 0.1149(3) 0.3333(3) 0.076(3) Uani 0.659(7) 1 d DG U P A 1
H44A H 1.1482 0.1005 0.3673 0.091 Uiso 0.659(7) 1 calc R U P A 1
C43A C 1.2310(5) 0.0979(3) 0.3117(4) 0.085(4) Uani 0.659(7) 1 d DG U P A 1
H43A H 1.2645 0.0718 0.3311 0.103 Uiso 0.659(7) 1 calc R U P A 1
C42A C 1.2510(5) 0.1190(3) 0.2619(4) 0.076(3) Uani 0.659(7) 1 d DG U P A 1
C41A C 1.2020(6) 0.1572(3) 0.2335(4) 0.082(3) Uani 0.659(7) 1 d DG U P A 1
H41A H 1.2156 0.1716 0.1995 0.098 Uiso 0.659(7) 1 calc R U P A 1
C40A C 1.1328(5) 0.1742(2) 0.2551(4) 0.071(3) Uani 0.659(7) 1 d DG U P A 1
H40A H 1.0993 0.2003 0.2357 0.085 Uiso 0.659(7) 1 calc R U P A 1
C45A C 1.3216(10) 0.1013(6) 0.2386(9) 0.103(4) Uani 0.659(7) 1 d D U P A 1
C46A C 1.3776(13) 0.0816(7) 0.2219(11) 0.134(6) Uani 0.659(7) 1 d D U P A 1
H46A H 1.4225 0.0659 0.2086 0.160 Uiso 0.659(7) 1 calc R U P A 1
C39" C 1.1074(9) 0.1615(6) 0.2886(7) 0.065(2) Uani 0.341(7) 1 d DG . P A 2
C44" C 1.1845(10) 0.1377(6) 0.3208(6) 0.076(3) Uani 0.341(7) 1 d DG . P A 2
H44" H 1.1950 0.1311 0.3637 0.091 Uiso 0.341(7) 1 calc R U P A 2
C43" C 1.2463(9) 0.1237(6) 0.2904(7) 0.085(4) Uani 0.341(7) 1 d DG . P A 2
H43" H 1.2990 0.1075 0.3124 0.103 Uiso 0.341(7) 1 calc R U P A 2
C42" C 1.2309(10) 0.1334(6) 0.2277(8) 0.076(3) Uani 0.341(7) 1 d DG . P A 2
C41" C 1.1538(11) 0.1572(6) 0.1955(6) 0.082(3) Uani 0.341(7) 1 d DG . P A 2
H41" H 1.1433 0.1638 0.1527 0.098 Uiso 0.341(7) 1 calc R U P A 2
C40" C 1.0921(9) 0.1712(6) 0.2260(7) 0.071(3) Uani 0.341(7) 1 d DG . P A 2
H40" H 1.0394 0.1874 0.2039 0.085 Uiso 0.341(7) 1 calc R U P A 2
C45" C 1.2909(19) 0.1187(11) 0.1922(14) 0.103(4) Uani 0.341(7) 1 d D . P A 2
C46" C 1.342(2) 0.1067(14) 0.1643(19) 0.134(6) Uani 0.341(7) 1 d D . P A 2
H46" H 1.3829 0.0972 0.1423 0.160 Uiso 0.341(7) 1 calc R U P A 2
Er1 Er 0.08593(2) 0.33778(2) 0.23675(2) 0.06562(14) Uani 1 1 d . . . . .
S1 S 0.24754(12) 0.30213(8) 0.19944(9) 0.0682(5) Uani 1 1 d . . . . .
S2 S -0.06630(11) 0.28171(7) 0.14967(9) 0.0643(5) Uani 1 1 d . . . . .
O6 O 0.1704(4) 0.3904(2) 0.2990(3) 0.0796(15) Uani 1 1 d . . . . .
O3 O -0.0257(3) 0.3568(2) 0.2811(3) 0.0790(15) Uani 1 1 d . . . . .
O5 O -0.1573(3) 0.2737(2) 0.1511(2) 0.0706(14) Uani 1 1 d . . . . .
O2 O 0.2670(3) 0.2640(2) 0.1653(2) 0.0775(15) Uani 1 1 d . . . . .
O1 O 0.1700(3) 0.33040(19) 0.1653(2) 0.0705(14) Uani 1 1 d . . . . .
O4 O 0.0031(3) 0.26773(19) 0.2065(2) 0.0666(13) Uani 1 1 d . . . . .
N1 N 0.2195(3) 0.2905(2) 0.2602(3) 0.0619(15) Uani 1 1 d . . . . .
N5 N 0.0689(4) 0.4133(2) 0.1908(3) 0.0728(17) Uani 1 1 d . . . . .
N4 N -0.0378(4) 0.3331(2) 0.1438(3) 0.0631(15) Uani 1 1 d . . . . .
N2 N 0.1036(4) 0.3001(2) 0.3378(3) 0.0651(16) Uani 1 1 d . . . . .
N3 N 0.0346(4) 0.3123(3) 0.3638(3) 0.0748(18) Uani 1 1 d . . . . .
H3 H 0.0340 0.3009 0.3992 0.090 Uiso 1 1 d R U . . .
N6 N 0.1349(5) 0.4459(3) 0.2215(4) 0.090(2) Uani 1 1 d . . . . .
C23 C -0.3580(14) 0.4349(8) 0.4441(11) 0.118(5) Uani 0.589(15) 1 d D U P B 2
H23 H -0.4035 0.4485 0.4590 0.141 Uiso 0.589(15) 1 calc R U P B 2
C22' C -0.2760(17) 0.4083(9) 0.4568(13) 0.091(4) Uani 0.411(15) 1 d D U P B 1
C46 C 0.5178(18) 0.5765(10) 0.4341(13) 0.150(8) Uani 0.63(3) 1 d D U P C 1
H46 H 0.5589 0.5995 0.4553 0.180 Uiso 0.63(3) 1 calc R U P C 1
C46' C 0.543(2) 0.5530(18) 0.452(2) 0.150(8) Uani 0.37(3) 1 d D U P C 2
H46' H 0.5971 0.5693 0.4697 0.180 Uiso 0.37(3) 1 calc R U P C 2
C33 C -0.1174(7) 0.4393(3) 0.0524(4) 0.088(3) Uani 1 1 d . . . . .
H33 H -0.1011 0.4709 0.0525 0.106 Uiso 1 1 calc R U . . .
C35 C -0.2148(6) 0.3777(4) 0.0072(4) 0.081(2) Uani 1 1 d . . . . .
H35 H -0.2664 0.3667 -0.0235 0.098 Uiso 1 1 calc R U . . .
C37 C 0.0126(6) 0.4309(3) 0.1409(4) 0.079(2) Uani 1 1 d . . . . .
H37 H 0.0234 0.4620 0.1315 0.095 Uiso 1 1 calc R U . . .
C16' C -0.0921(12) 0.3545(6) 0.3684(8) 0.066(2) Uani 0.411(15) 1 d DG U P B 1
C21' C -0.1395(12) 0.3946(6) 0.3462(8) 0.078(3) Uani 0.411(15) 1 d DG U P B 1
H21' H -0.1305 0.4100 0.3112 0.094 Uiso 0.411(15) 1 calc R U P B 1
C20' C -0.2002(11) 0.4123(5) 0.3752(9) 0.080(3) Uani 0.411(15) 1 d DG U P B 1
H20' H -0.2326 0.4397 0.3600 0.096 Uiso 0.411(15) 1 calc R U P B 1
C19' C -0.2135(10) 0.3899(5) 0.4265(8) 0.072(3) Uani 0.411(15) 1 d DG U P B 1
C18' C -0.1661(12) 0.3498(5) 0.4487(8) 0.076(3) Uani 0.411(15) 1 d DG U P B 1
H18' H -0.1751 0.3344 0.4837 0.092 Uiso 0.411(15) 1 calc R U P B 1
C17' C -0.1054(12) 0.3321(5) 0.4196(8) 0.070(3) Uani 0.411(15) 1 d DG U P B 1
H17' H -0.0730 0.3047 0.4348 0.084 Uiso 0.411(15) 1 calc R U P B 1
C21 C -0.1446(8) 0.4019(4) 0.3300(6) 0.078(3) Uani 0.589(15) 1 d DG U P B 2
H21 H -0.1296 0.4164 0.2965 0.094 Uiso 0.589(15) 1 calc R U P B 2
C20 C -0.2115(8) 0.4204(4) 0.3526(6) 0.080(3) Uani 0.589(15) 1 d DG U P B 2
H20 H -0.2422 0.4476 0.3345 0.096 Uiso 0.589(15) 1 calc R U P B 2
C19 C -0.2336(7) 0.3991(4) 0.4016(6) 0.072(3) Uani 0.589(15) 1 d DG U P B 2
C18 C -0.1887(8) 0.3593(4) 0.4280(6) 0.076(3) Uani 0.589(15) 1 d DG U P B 2
H18 H -0.2037 0.3447 0.4615 0.092 Uiso 0.589(15) 1 calc R U P B 2
C17 C -0.1217(8) 0.3408(4) 0.4054(6) 0.070(3) Uani 0.589(15) 1 d DG U P B 2
H17 H -0.0910 0.3136 0.4234 0.084 Uiso 0.589(15) 1 calc R U P B 2
C16 C -0.0997(8) 0.3621(4) 0.3564(6) 0.066(2) Uani 0.589(15) 1 d DG U P B 2
C1 C 0.3410(5) 0.3393(3) 0.2183(4) 0.069(2) Uani 1 1 d . . . . .
C2 C 0.3890(5) 0.3455(3) 0.1749(4) 0.077(2) Uani 1 1 d . . . . .
H2 H 0.3751 0.3282 0.1375 0.092 Uiso 1 1 calc R U . . .
C3 C 0.4583(6) 0.3781(4) 0.1889(5) 0.089(3) Uani 1 1 d . . . . .
H3A H 0.4913 0.3834 0.1600 0.107 Uiso 1 1 calc R U . . .
C32 C -0.0634(5) 0.4088(3) 0.0988(4) 0.068(2) Uani 1 1 d . . . . .
C4 C 0.4799(6) 0.4030(4) 0.2440(5) 0.090(3) Uani 1 1 d . . . . .
C34 C -0.1923(6) 0.4235(4) 0.0081(4) 0.087(3) Uani 1 1 d . . . . .
H34 H -0.2281 0.4442 -0.0218 0.105 Uiso 1 1 calc R U . . .
C5 C 0.4324(6) 0.3953(3) 0.2848(5) 0.087(3) Uani 1 1 d . . . . .
H5 H 0.4480 0.4119 0.3227 0.104 Uiso 1 1 calc R U . . .
C36 C -0.1638(5) 0.3475(3) 0.0503(4) 0.072(2) Uani 1 1 d . . . . .
H36 H -0.1795 0.3157 0.0482 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3610(6) 0.3639(3) 0.2733(4) 0.081(2) Uani 1 1 d . . . . .
H6 H 0.3276 0.3597 0.3022 0.097 Uiso 1 1 calc R U . . .
C38 C 0.1825(6) 0.4294(4) 0.2755(5) 0.081(2) Uani 1 1 d D . . . .
C7 C 0.5557(8) 0.4393(5) 0.2576(7) 0.138(5) Uani 1 1 d . . . . .
H7A H 0.5439 0.4631 0.2851 0.207 Uiso 1 1 calc R U . . .
H7B H 0.5580 0.4535 0.2185 0.207 Uiso 1 1 calc R U . . .
H7C H 0.6134 0.4244 0.2776 0.207 Uiso 1 1 calc R U . . .
C8 C 0.2727(4) 0.2632(3) 0.3079(3) 0.0642(18) Uani 1 1 d . . . . .
C9 C 0.2441(5) 0.2550(3) 0.3611(3) 0.0655(19) Uani 1 1 d . . . . .
C10 C 0.2959(5) 0.2259(3) 0.4088(4) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.2752 0.2195 0.4437 0.087 Uiso 1 1 calc R U . . .
C23' C -0.328(2) 0.4197(11) 0.4822(16) 0.118(5) Uani 0.411(15) 1 d D U P B 1
H23' H -0.3710 0.4290 0.5028 0.141 Uiso 0.411(15) 1 calc R U P B 1
C11 C 0.3746(5) 0.2070(3) 0.4055(4) 0.076(2) Uani 1 1 d . . . . .
H11 H 0.4088 0.1876 0.4378 0.091 Uiso 1 1 calc R U . . .
C12 C 0.4044(5) 0.2166(3) 0.3537(4) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.4600 0.2042 0.3514 0.087 Uiso 1 1 calc R U . . .
C13 C 0.3551(5) 0.2432(3) 0.3070(4) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.3767 0.2486 0.2722 0.087 Uiso 1 1 calc R U . . .
C45 C 0.4666(14) 0.5479(9) 0.4078(12) 0.125(6) Uani 0.63(3) 1 d D U P C 1
C14 C 0.1633(5) 0.2739(3) 0.3724(3) 0.0664(19) Uani 1 1 d . . . . .
H14 H 0.1537 0.2655 0.4108 0.080 Uiso 1 1 calc R U . . .
C15 C -0.0282(5) 0.3423(3) 0.3324(4) 0.070(2) Uani 1 1 d D . . . .
C24 C -0.0502(5) 0.2471(3) 0.0890(3) 0.0644(18) Uani 1 1 d . . . . .
C25 C -0.1180(5) 0.2190(3) 0.0555(4) 0.071(2) Uani 1 1 d . . . . .
H25 H -0.1739 0.2180 0.0647 0.085 Uiso 1 1 calc R U . . .
C22 C -0.3019(12) 0.4181(6) 0.4258(10) 0.091(4) Uani 0.589(15) 1 d D U P B 2
C26 C -0.1042(5) 0.1922(3) 0.0084(4) 0.076(2) Uani 1 1 d . . . . .
H26 H -0.1516 0.1732 -0.0152 0.091 Uiso 1 1 calc R U . . .
C27 C -0.0224(5) 0.1925(3) -0.0052(4) 0.073(2) Uani 1 1 d . . . . .
C28 C 0.0447(5) 0.2209(3) 0.0297(4) 0.079(2) Uani 1 1 d . . . . .
H28 H 0.1012 0.2216 0.0212 0.095 Uiso 1 1 calc R U . . .
C43' C 0.3725(12) 0.4663(9) 0.4157(8) 0.092(9) Uani 0.37(3) 1 d DG U P C 2
H43' H 0.4040 0.4558 0.4561 0.110 Uiso 0.37(3) 1 calc R U P C 2
C44' C 0.3014(13) 0.4406(8) 0.3790(8) 0.081(8) Uani 0.37(3) 1 d DG U P C 2
H44' H 0.2843 0.4126 0.3943 0.098 Uiso 0.37(3) 1 calc R U P C 2
C39' C 0.2553(13) 0.4559(7) 0.3199(9) 0.088(11) Uani 0.37(3) 1 d DG U P C 2
C40' C 0.2803(14) 0.4970(7) 0.2975(11) 0.092(9) Uani 0.37(3) 1 d DG U P C 2
H40' H 0.2488 0.5075 0.2571 0.110 Uiso 0.37(3) 1 calc R U P C 2
C41' C 0.3514(14) 0.5226(6) 0.3343(13) 0.119(11) Uani 0.37(3) 1 d DG U P C 2
H41' H 0.3686 0.5507 0.3190 0.143 Uiso 0.37(3) 1 calc R U P C 2
C42' C 0.3976(11) 0.5073(7) 0.3934(11) 0.075(7) Uani 0.37(3) 1 d DG U P C 2
C29 C 0.0318(5) 0.2483(3) 0.0766(4) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.0787 0.2676 0.1000 0.089 Uiso 1 1 calc R U . . .
C45' C 0.474(2) 0.5326(14) 0.4298(18) 0.125(6) Uani 0.37(3) 1 d D U P C 2
C30 C -0.0100(7) 0.1643(4) -0.0589(5) 0.099(3) Uani 1 1 d . . . . .
H30A H -0.0307 0.1822 -0.0974 0.149 Uiso 1 1 calc R U . . .
H30B H -0.0450 0.1358 -0.0629 0.149 Uiso 1 1 calc R U . . .
H30C H 0.0538 0.1567 -0.0512 0.149 Uiso 1 1 calc R U . . .
C31 C -0.0894(5) 0.3629(3) 0.0967(3) 0.067(2) Uani 1 1 d . . . . .
C44 C 0.2938(9) 0.4557(6) 0.3710(6) 0.102(6) Uani 0.63(3) 1 d DG U P C 1
H44 H 0.2712 0.4323 0.3921 0.122 Uiso 0.63(3) 1 calc R U P C 1
C39 C 0.2567(8) 0.4616(4) 0.3075(6) 0.077(5) Uani 0.63(3) 1 d DG U P C 1
C40 C 0.2897(8) 0.4958(4) 0.2766(6) 0.101(6) Uani 0.63(3) 1 d DG U P C 1
H40 H 0.2644 0.4998 0.2332 0.121 Uiso 0.63(3) 1 calc R U P C 1
C41 C 0.3597(8) 0.5240(4) 0.3092(8) 0.104(6) Uani 0.63(3) 1 d DG U P C 1
H41 H 0.3822 0.5474 0.2881 0.125 Uiso 0.63(3) 1 calc R U P C 1
C42 C 0.3967(8) 0.5181(5) 0.3728(7) 0.100(6) Uani 0.63(3) 1 d DG U P C 1
C43 C 0.3638(9) 0.4839(6) 0.4037(5) 0.103(6) Uani 0.63(3) 1 d DG U P C 1
H43 H 0.3891 0.4798 0.4471 0.123 Uiso 0.63(3) 1 calc R U P 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
Er2 S1A 3.050(2) . ?
Er2 S2A 3.0435(18) . ?
Er2 O1A 2.399(5) . ?
Er2 O3A 2.199(6) . ?
Er2 O4A 2.361(5) . ?
Er2 O6A 2.300(6) . ?
Er2 N1A 2.376(6) . ?
Er2 N2A 2.402(7) . ?
Er2 N4A 2.404(6) . ?
Er2 N5A 2.450(6) . ?
S1A O1A 1.484(5) . ?
S1A O2A 1.444(5) . ?
S1A N1A 1.568(7) . ?
S1A C1A 1.776(8) . ?
S2A O4A 1.467(6) . ?
S2A O5A 1.438(6) . ?
S2A N4A 1.580(6) . ?
S2A C24A 1.765(8) . ?
O3A C15A 1.263(11) . ?
O6A C38A 1.255(10) . ?
N1A C8A 1.402(10) . ?
N2A N3A 1.427(10) . ?
N2A C14A 1.302(11) . ?
N3A C15A 1.315(11) . ?
N4A C31A 1.382(9) . ?
N5A N6A 1.418(8) . ?
N5A C37A 1.276(9) . ?
N6A H6A 0.9000 . ?
N6A C38A 1.326(11) . ?
C1A C2A 1.369(10) . ?
C1A C6A 1.379(11) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.369(11) . ?
C3A H3AA 0.9500 . ?
C3A C4A 1.380(12) . ?
C4A C5A 1.401(11) . ?
C4A C7A 1.498(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.385(12) . ?
C6A H6AA 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.394(12) . ?
C8A C13A 1.409(12) . ?
C9A C10A 1.430(12) . ?
C9A C14A 1.454(13) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.376(14) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.375(14) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.370(13) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.498(13) . ?
C16A C17A 1.366(12) . ?
C16A C21A 1.379(13) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.396(14) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.332(14) . ?
C19A C20A 1.364(14) . ?
C19A C22A 1.456(15) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.398(14) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.169(15) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.389(10) . ?
C24A C29A 1.374(11) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.371(13) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.403(14) . ?
C27A C28A 1.357(11) . ?
C27A C30A 1.484(13) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.420(11) . ?
C29A H29A 0.9500 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C32A 1.424(9) . ?
C31A C36A 1.428(10) . ?
C32A C33A 1.378(11) . ?
C32A C37A 1.443(10) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.364(11) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.390(12) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.375(12) . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.458(9) . ?
C38A C39" 1.573(12) . ?
C39A C44A 1.3900 . ?
C39A C40A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C42A 1.3900 . ?
C42A C41A 1.3900 . ?
C42A C45A 1.438(14) . ?
C41A H41A 0.9500 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C45A C46A 1.188(18) . ?
C46A H46A 0.9500 . ?
C39" C44" 1.3900 . ?
C39" C40" 1.3900 . ?
C44" H44" 0.9500 . ?
C44" C43" 1.3900 . ?
C43" H43" 0.9500 . ?
C43" C42" 1.3900 . ?
C42" C41" 1.3900 . ?
C42" C45" 1.457(18) . ?
C41" H41" 0.9500 . ?
C41" C40" 1.3900 . ?
C40" H40" 0.9500 . ?
C45" C46" 1.20(2) . ?
C46" H46" 0.9500 . ?
Er1 S1 3.0473(17) . ?
Er1 S2 3.067(2) . ?
Er1 O6 2.226(6) . ?
Er1 O3 2.304(5) . ?
Er1 O1 2.355(5) . ?
Er1 O4 2.395(5) . ?
Er1 N1 2.415(6) . ?
Er1 N5 2.403(7) . ?
Er1 N4 2.403(6) . ?
Er1 N2 2.467(6) . ?
S1 O2 1.428(6) . ?
S1 O1 1.477(5) . ?
S1 N1 1.586(5) . ?
S1 C1 1.758(8) . ?
S2 O5 1.442(5) . ?
S2 O4 1.473(5) . ?
S2 N4 1.571(7) . ?
S2 C24 1.769(8) . ?
O6 C38 1.285(11) . ?
O3 C15 1.241(10) . ?
N1 C8 1.395(9) . ?
N5 N6 1.420(10) . ?
N5 C37 1.313(10) . ?
N4 C31 1.421(10) . ?
N2 N3 1.406(8) . ?
N2 C14 1.275(9) . ?
N3 H3 0.8648 . ?
N3 C15 1.345(11) . ?
N6 C38 1.316(12) . ?
C23 H23 0.9500 . ?
C23 C22 1.171(18) . ?
C22' C19' 1.441(15) . ?
C22' C23' 1.17(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.18(2) . ?
C46' H46' 0.9500 . ?
C46' C45' 1.19(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.440(12) . ?
C33 C34 1.375(13) . ?
C35 H35 0.9500 . ?
C35 C34 1.374(13) . ?
C35 C36 1.376(12) . ?
C37 H37 0.9500 . ?
C37 C32 1.435(12) . ?
C16' C21' 1.3900 . ?
C16' C17' 1.3900 . ?
C16' C15 1.493(11) . ?
C21' H21' 0.9500 . ?
C21' C20' 1.3900 . ?
C20' H20' 0.9500 . ?
C20' C19' 1.3900 . ?
C19' C18' 1.3900 . ?
C18' H18' 0.9500 . ?
C18' C17' 1.3900 . ?
C17' H17' 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C21 C16 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 C18 1.3900 . ?
C19 C22 1.437(13) . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 C15 1.482(9) . ?
C1 C2 1.400(11) . ?
C1 C6 1.385(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(13) . ?
C3 H3A 0.9500 . ?
C3 C4 1.391(14) . ?
C32 C31 1.387(11) . ?
C4 C5 1.351(12) . ?
C4 C7 1.543(14) . ?
C34 H34 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.399(12) . ?
C36 H36 0.9500 . ?
C36 C31 1.389(11) . ?
C6 H6 0.9500 . ?
C38 C39' 1.489(13) . ?
C38 C39 1.497(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.414(10) . ?
C8 C13 1.411(10) . ?
C9 C10 1.418(11) . ?
C9 C14 1.457(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(10) . ?
C23' H23' 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.400(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.350(11) . ?
C13 H13 0.9500 . ?
C45 C42 1.433(17) . ?
C14 H14 0.9500 . ?
C24 C25 1.373(11) . ?
C24 C29 1.380(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(11) . ?
C27 C28 1.381(12) . ?
C27 C30 1.517(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(11) . ?
C43' H43' 0.9500 . ?
C43' C44' 1.3900 . ?
C43' C42' 1.3900 . ?
C44' H44' 0.9500 . ?
C44' C39' 1.3900 . ?
C39' C40' 1.3900 . ?
C40' H40' 0.9500 . ?
C40' C41' 1.3900 . ?
C41' H41' 0.9500 . ?
C41' C42' 1.3900 . ?
C42' C45' 1.44(2) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C39 1.3900 . ?
C44 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 H43 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
S2A Er2 S1A 100.53(5) . . ?
O1A Er2 S1A 28.55(12) . . ?
O1A Er2 S2A 93.01(12) . . ?
O1A Er2 N2A 133.9(2) . . ?
O1A Er2 N4A 87.70(19) . . ?
O1A Er2 N5A 78.78(19) . . ?
O3A Er2 S1A 166.71(16) . . ?
O3A Er2 S2A 92.00(15) . . ?
O3A Er2 O1A 156.13(19) . . ?
O3A Er2 O4A 100.9(2) . . ?
O3A Er2 O6A 86.4(2) . . ?
O3A Er2 N1A 141.1(2) . . ?
O3A Er2 N2A 67.2(2) . . ?
O3A Er2 N4A 84.7(2) . . ?
O3A Er2 N5A 77.4(2) . . ?
O4A Er2 S1A 88.48(15) . . ?
O4A Er2 S2A 28.04(14) . . ?
O4A Er2 O1A 94.42(18) . . ?
O4A Er2 N1A 81.8(2) . . ?
O4A Er2 N2A 81.5(2) . . ?
O4A Er2 N4A 58.95(19) . . ?
O4A Er2 N5A 131.48(19) . . ?
O6A Er2 S1A 81.86(16) . . ?
O6A Er2 S2A 170.88(17) . . ?
O6A Er2 O1A 84.9(2) . . ?
O6A Er2 O4A 160.9(2) . . ?
O6A Er2 N1A 81.5(2) . . ?
O6A Er2 N2A 85.2(2) . . ?
O6A Er2 N4A 139.9(2) . . ?
O6A Er2 N5A 67.2(2) . . ?
N1A Er2 S1A 30.48(17) . . ?
N1A Er2 S2A 105.04(15) . . ?
N1A Er2 O1A 59.0(2) . . ?
N1A Er2 N2A 75.0(2) . . ?
N1A Er2 N4A 126.8(2) . . ?
N1A Er2 N5A 129.4(2) . . ?
N2A Er2 S1A 105.38(18) . . ?
N2A Er2 S2A 102.45(16) . . ?
N2A Er2 N4A 126.0(2) . . ?
N2A Er2 N5A 136.2(2) . . ?
N4A Er2 S1A 108.37(16) . . ?
N4A Er2 S2A 30.99(14) . . ?
N4A Er2 N5A 72.72(19) . . ?
N5A Er2 S1A 103.59(15) . . ?
N5A Er2 S2A 103.70(14) . . ?
O1A S1A Er2 50.6(2) . . ?
O1A S1A N1A 100.8(3) . . ?
O1A S1A C1A 106.8(3) . . ?
O2A S1A Er2 131.5(2) . . ?
O2A S1A O1A 113.9(3) . . ?
O2A S1A N1A 117.0(3) . . ?
O2A S1A C1A 107.3(3) . . ?
N1A S1A Er2 50.2(2) . . ?
N1A S1A C1A 110.5(4) . . ?
C1A S1A Er2 121.0(2) . . ?
O4A S2A Er2 49.1(2) . . ?
O4A S2A N4A 100.5(3) . . ?
O4A S2A C24A 105.6(4) . . ?
O5A S2A Er2 137.0(3) . . ?
O5A S2A O4A 115.5(4) . . ?
O5A S2A N4A 116.7(4) . . ?
O5A S2A C24A 107.9(3) . . ?
N4A S2A Er2 51.6(2) . . ?
N4A S2A C24A 109.9(4) . . ?
C24A S2A Er2 114.9(3) . . ?
S1A O1A Er2 100.9(3) . . ?
C15A O3A Er2 120.9(6) . . ?
S2A O4A Er2 102.8(3) . . ?
C38A O6A Er2 122.4(5) . . ?
S1A N1A Er2 99.3(3) . . ?
C8A N1A Er2 137.6(6) . . ?
C8A N1A S1A 123.2(6) . . ?
N3A N2A Er2 115.0(5) . . ?
C14A N2A Er2 131.9(6) . . ?
C14A N2A N3A 113.0(8) . . ?
C15A N3A N2A 109.9(7) . . ?
S2A N4A Er2 97.4(3) . . ?
C31A N4A Er2 139.2(4) . . ?
C31A N4A S2A 123.1(4) . . ?
N6A N5A Er2 112.0(5) . . ?
C37A N5A Er2 133.0(5) . . ?
C37A N5A N6A 114.5(6) . . ?
N5A N6A H6A 125.0 . . ?
C38A N6A N5A 118.0(7) . . ?
C38A N6A H6A 116.6 . . ?
C2A C1A S1A 120.4(6) . . ?
C2A C1A C6A 120.8(7) . . ?
C6A C1A S1A 118.8(5) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.1(8) . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3AA 119.4 . . ?
C2A C3A C4A 121.2(7) . . ?
C4A C3A H3AA 119.4 . . ?
C3A C4A C5A 118.1(8) . . ?
C3A C4A C7A 121.7(8) . . ?
C5A C4A C7A 120.2(9) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A C4A 120.8(8) . . ?
C6A C5A H5A 119.6 . . ?
C1A C6A C5A 119.0(7) . . ?
C1A C6A H6AA 120.5 . . ?
C5A C6A H6AA 120.5 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C8A C13A 122.3(8) . . ?
C9A C8A N1A 119.7(7) . . ?
C9A C8A C13A 118.0(8) . . ?
C8A C9A C10A 119.1(8) . . ?
C8A C9A C14A 127.3(8) . . ?
C10A C9A C14A 113.6(9) . . ?
C9A C10A H10A 119.5 . . ?
C11A C10A C9A 121.1(10) . . ?
C11A C10A H10A 119.5 . . ?
C10A C11A H11A 120.5 . . ?
C12A C11A C10A 119.0(10) . . ?
C12A C11A H11A 120.5 . . ?
C11A C12A H12A 119.4 . . ?
C13A C12A C11A 121.3(9) . . ?
C13A C12A H12A 119.4 . . ?
C8A C13A H13A 119.3 . . ?
C12A C13A C8A 121.5(9) . . ?
C12A C13A H13A 119.3 . . ?
N2A C14A C9A 128.5(9) . . ?
N2A C14A H14A 115.7 . . ?
C9A C14A H14A 115.7 . . ?
O3A C15A N3A 125.4(8) . . ?
O3A C15A C16A 117.3(8) . . ?
N3A C15A C16A 117.3(9) . . ?
C17A C16A C15A 123.4(9) . . ?
C17A C16A C21A 119.0(9) . . ?
C21A C16A C15A 117.2(9) . . ?
C16A C17A H17A 121.2 . . ?
C16A C17A C18A 117.7(10) . . ?
C18A C17A H17A 121.2 . . ?
C17A C18A H18A 118.0 . . ?
C19A C18A C17A 124.0(10) . . ?
C19A C18A H18A 118.0 . . ?
C18A C19A C20A 118.9(10) . . ?
C18A C19A C22A 122.6(11) . . ?
C20A C19A C22A 118.5(11) . . ?
C19A C20A H20A 120.6 . . ?
C19A C20A C21A 118.8(11) . . ?
C21A C20A H20A 120.6 . . ?
C16A C21A C20A 121.5(10) . . ?
C16A C21A H21A 119.3 . . ?
C20A C21A H21A 119.3 . . ?
C23A C22A C19A 179.8(16) . . ?
C22A C23A H23A 180.0 . . ?
C25A C24A S2A 120.0(7) . . ?
C29A C24A S2A 119.8(5) . . ?
C29A C24A C25A 120.0(8) . . ?
C24A C25A H25A 120.4 . . ?
C26A C25A C24A 119.3(9) . . ?
C26A C25A H25A 120.4 . . ?
C25A C26A H26A 119.1 . . ?
C25A C26A C27A 121.8(8) . . ?
C27A C26A H26A 119.1 . . ?
C26A C27A C30A 120.3(8) . . ?
C28A C27A C26A 118.6(8) . . ?
C28A C27A C30A 121.1(10) . . ?
C27A C28A H28A 119.8 . . ?
C27A C28A C29A 120.4(9) . . ?
C29A C28A H28A 119.8 . . ?
C24A C29A C28A 119.8(7) . . ?
C24A C29A H29A 120.1 . . ?
C28A C29A H29A 120.1 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
N4A C31A C32A 119.6(6) . . ?
N4A C31A C36A 123.2(6) . . ?
C32A C31A C36A 117.2(7) . . ?
C31A C32A C37A 125.7(7) . . ?
C33A C32A C31A 119.3(7) . . ?
C33A C32A C37A 115.0(7) . . ?
C32A C33A H33A 118.5 . . ?
C34A C33A C32A 123.1(7) . . ?
C34A C33A H33A 118.5 . . ?
C33A C34A H34A 120.7 . . ?
C33A C34A C35A 118.7(8) . . ?
C35A C34A H34A 120.7 . . ?
C34A C35A H35A 119.5 . . ?
C36A C35A C34A 121.0(7) . . ?
C36A C35A H35A 119.5 . . ?
C31A C36A H36A 119.6 . . ?
C35A C36A C31A 120.8(7) . . ?
C35A C36A H36A 119.6 . . ?
N5A C37A C32A 129.2(7) . . ?
N5A C37A H37A 115.4 . . ?
C32A C37A H37A 115.4 . . ?
O6A C38A N6A 120.3(7) . . ?
O6A C38A C39A 115.0(8) . . ?
O6A C38A C39" 130.6(9) . . ?
N6A C38A C39A 124.6(8) . . ?
N6A C38A C39" 109.0(9) . . ?
C44A C39A C38A 119.4(6) . . ?
C44A C39A C40A 120.0 . . ?
C40A C39A C38A 120.6(6) . . ?
C39A C44A H44A 120.0 . . ?
C39A C44A C43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A C45A 120.6(9) . . ?
C41A C42A C45A 119.4(9) . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C46A C45A C42A 172(2) . . ?
C45A C46A H46A 180.0 . . ?
C44" C39" C38A 113.1(10) . . ?
C44" C39" C40" 120.0 . . ?
C40" C39" C38A 126.8(10) . . ?
C39" C44" H44" 120.0 . . ?
C43" C44" C39" 120.0 . . ?
C43" C44" H44" 120.0 . . ?
C44" C43" H43" 120.0 . . ?
C42" C43" C44" 120.0 . . ?
C42" C43" H43" 120.0 . . ?
C43" C42" C41" 120.0 . . ?
C43" C42" C45" 123.2(15) . . ?
C41" C42" C45" 116.7(15) . . ?
C42" C41" H41" 120.0 . . ?
C40" C41" C42" 120.0 . . ?
C40" C41" H41" 120.0 . . ?
C39" C40" H40" 120.0 . . ?
C41" C40" C39" 120.0 . . ?
C41" C40" H40" 120.0 . . ?
C46" C45" C42" 178(4) . . ?
C45" C46" H46" 180.0 . . ?
S1 Er1 S2 100.87(5) . . ?
O6 Er1 S1 91.36(14) . . ?
O6 Er1 S2 166.35(15) . . ?
O6 Er1 O3 86.7(2) . . ?
O6 Er1 O1 98.68(19) . . ?
O6 Er1 O4 158.6(2) . . ?
O6 Er1 N1 86.5(2) . . ?
O6 Er1 N5 67.5(2) . . ?
O6 Er1 N4 139.9(2) . . ?
O6 Er1 N2 80.4(2) . . ?
O3 Er1 S1 169.52(15) . . ?
O3 Er1 S2 82.32(15) . . ?
O3 Er1 O1 162.22(19) . . ?
O3 Er1 O4 85.25(19) . . ?
O3 Er1 N1 138.43(19) . . ?
O3 Er1 N5 88.0(2) . . ?
O3 Er1 N4 83.0(2) . . ?
O3 Er1 N2 66.7(2) . . ?
O1 Er1 S1 28.19(13) . . ?
O1 Er1 S2 89.54(14) . . ?
O1 Er1 O4 94.97(17) . . ?
O1 Er1 N1 59.17(18) . . ?
O1 Er1 N5 78.6(2) . . ?
O1 Er1 N4 82.04(19) . . ?
O1 Er1 N2 130.81(18) . . ?
O4 Er1 S1 92.96(12) . . ?
O4 Er1 S2 28.00(12) . . ?
O4 Er1 N1 86.41(18) . . ?
O4 Er1 N5 131.8(2) . . ?
O4 Er1 N4 58.38(19) . . ?
O4 Er1 N2 78.16(19) . . ?
N1 Er1 S1 31.10(13) . . ?
N1 Er1 S2 107.09(15) . . ?
N1 Er1 N2 71.75(18) . . ?
N5 Er1 S1 100.82(15) . . ?
N5 Er1 S2 103.82(17) . . ?
N5 Er1 N1 126.3(2) . . ?
N5 Er1 N2 140.3(2) . . ?
N4 Er1 S1 104.87(14) . . ?
N4 Er1 S2 30.41(16) . . ?
N4 Er1 N1 125.4(2) . . ?
N4 Er1 N5 73.5(2) . . ?
N4 Er1 N2 128.8(2) . . ?
N2 Er1 S1 102.85(14) . . ?
N2 Er1 S2 102.45(15) . . ?
O2 S1 Er1 136.9(2) . . ?
O2 S1 O1 114.6(3) . . ?
O2 S1 N1 116.9(4) . . ?
O2 S1 C1 108.4(3) . . ?
O1 S1 Er1 48.88(19) . . ?
O1 S1 N1 100.5(3) . . ?
O1 S1 C1 106.2(4) . . ?
N1 S1 Er1 51.9(2) . . ?
N1 S1 C1 109.6(4) . . ?
C1 S1 Er1 114.5(3) . . ?
O5 S2 Er1 130.6(2) . . ?
O5 S2 O4 114.4(3) . . ?
O5 S2 N4 117.1(3) . . ?
O5 S2 C24 106.5(3) . . ?
O4 S2 Er1 49.7(2) . . ?
O4 S2 N4 100.4(3) . . ?
O4 S2 C24 106.5(3) . . ?
N4 S2 Er1 50.7(2) . . ?
N4 S2 C24 111.5(3) . . ?
C24 S2 Er1 122.6(2) . . ?
C38 O6 Er1 118.2(5) . . ?
C15 O3 Er1 123.4(5) . . ?
S1 O1 Er1 102.9(3) . . ?
S2 O4 Er1 102.3(3) . . ?
S1 N1 Er1 97.0(3) . . ?
C8 N1 Er1 140.3(4) . . ?
C8 N1 S1 122.4(5) . . ?
N6 N5 Er1 115.0(5) . . ?
C37 N5 Er1 133.4(6) . . ?
C37 N5 N6 111.5(7) . . ?
S2 N4 Er1 98.8(3) . . ?
C31 N4 Er1 138.8(5) . . ?
C31 N4 S2 121.8(5) . . ?
N3 N2 Er1 112.1(5) . . ?
C14 N2 Er1 134.0(4) . . ?
C14 N2 N3 113.8(6) . . ?
N2 N3 H3 119.9 . . ?
C15 N3 N2 117.9(6) . . ?
C15 N3 H3 122.2 . . ?
C38 N6 N5 110.0(8) . . ?
C22 C23 H23 180.0 . . ?
C23' C22' C19' 175(3) . . ?
C45 C46 H46 180.0 . . ?
C45' C46' H46' 180.0 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C34 C33 C32 121.1(9) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(9) . . ?
C36 C35 H35 119.6 . . ?
N5 C37 H37 116.2 . . ?
N5 C37 C32 127.5(8) . . ?
C32 C37 H37 116.2 . . ?
C21' C16' C17' 120.0 . . ?
C21' C16' C15 111.7(10) . . ?
C17' C16' C15 128.3(10) . . ?
C16' C21' H21' 120.0 . . ?
C20' C21' C16' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C21' C20' C19' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C20' C19' C22' 120.0(12) . . ?
C20' C19' C18' 120.0 . . ?
C18' C19' C22' 120.0(12) . . ?
C19' C18' H18' 120.0 . . ?
C19' C18' C17' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' H17' 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C16 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 C22 120.6(9) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C22 119.4(9) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C21 C16 C15 120.1(7) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 119.9(7) . . ?
C2 C1 S1 118.6(7) . . ?
C6 C1 S1 119.3(6) . . ?
C6 C1 C2 122.0(8) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(9) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 C2 121.6(8) . . ?
C4 C3 H3A 119.2 . . ?
C37 C32 C33 113.6(8) . . ?
C31 C32 C33 117.6(8) . . ?
C31 C32 C37 128.9(8) . . ?
C3 C4 C7 120.3(9) . . ?
C5 C4 C3 118.8(9) . . ?
C5 C4 C7 120.9(10) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(9) . . ?
C35 C34 H34 120.3 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.8(10) . . ?
C6 C5 H5 118.6 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C31 120.7(9) . . ?
C31 C36 H36 119.6 . . ?
C1 C6 C5 117.5(8) . . ?
C1 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
O6 C38 N6 126.2(8) . . ?
O6 C38 C39' 110.5(11) . . ?
O6 C38 C39 122.3(10) . . ?
N6 C38 C39' 123.2(12) . . ?
N6 C38 C39 111.5(10) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 119.2(6) . . ?
N1 C8 C13 124.1(7) . . ?
C13 C8 C9 116.7(7) . . ?
C8 C9 C10 119.6(7) . . ?
C8 C9 C14 125.5(7) . . ?
C10 C9 C14 114.9(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(7) . . ?
C11 C10 H10 119.3 . . ?
C22' C23' H23' 180.0 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.9(8) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 118.7 . . ?
C12 C13 C8 122.6(7) . . ?
C12 C13 H13 118.7 . . ?
C46 C45 C42 173(3) . . ?
N2 C14 C9 129.0(7) . . ?
N2 C14 H14 115.5 . . ?
C9 C14 H14 115.5 . . ?
O3 C15 N3 119.8(6) . . ?
O3 C15 C16' 128.9(10) . . ?
O3 C15 C16 115.8(8) . . ?
N3 C15 C16' 111.3(9) . . ?
N3 C15 C16 124.4(8) . . ?
C25 C24 S2 120.3(6) . . ?
C25 C24 C29 120.6(7) . . ?
C29 C24 S2 119.1(6) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(7) . . ?
C26 C25 H25 120.2 . . ?
C23 C22 C19 178(2) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(8) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C30 120.4(8) . . ?
C28 C27 C26 117.8(7) . . ?
C28 C27 C30 121.7(7) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.7(7) . . ?
C29 C28 H28 119.2 . . ?
C44' C43' H43' 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C42' C43' H43' 120.0 . . ?
C43' C44' H44' 120.0 . . ?
C43' C44' C39' 120.0 . . ?
C39' C44' H44' 120.0 . . ?
C44' C39' C38 124.0(12) . . ?
C40' C39' C38 115.8(12) . . ?
C40' C39' C44' 120.0 . . ?
C39' C40' H40' 120.0 . . ?
C39' C40' C41' 120.0 . . ?
C41' C40' H40' 120.0 . . ?
C40' C41' H41' 120.0 . . ?
C42' C41' C40' 120.0 . . ?
C42' C41' H41' 120.0 . . ?
C43' C42' C45' 120.1(17) . . ?
C41' C42' C43' 120.0 . . ?
C41' C42' C45' 119.8(17) . . ?
C24 C29 C28 119.1(8) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C46' C45' C42' 170(4) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N4 117.5(7) . . ?
C32 C31 C36 120.3(8) . . ?
C36 C31 N4 122.2(8) . . ?
C39 C44 H44 120.0 . . ?
C39 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C39 C38 116.8(9) . . ?
C44 C39 C40 120.0 . . ?
C40 C39 C38 123.2(9) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C45 121.0(12) . . ?
C43 C42 C45 119.0(12) . . ?
C43 C42 C41 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er2 S1A N1A C8A 179.2(7) . . . . ?
Er2 S1A C1A C2A 7.2(9) . . . . ?
Er2 S1A C1A C6A -170.9(6) . . . . ?
Er2 S2A N4A C31A 175.2(8) . . . . ?
Er2 S2A C24A C25A 139.5(6) . . . . ?
Er2 S2A C24A C29A -36.3(7) . . . . ?
Er2 O3A C15A N3A -12.8(12) . . . . ?
Er2 O3A C15A C16A 166.0(5) . . . . ?
Er2 O6A C38A N6A 2.2(11) . . . . ?
Er2 O6A C38A C39A -175.2(5) . . . . ?
Er2 O6A C38A C39" -176.1(10) . . . . ?
Er2 N1A C8A C9A 3.4(11) . . . . ?
Er2 N1A C8A C13A -177.5(5) . . . . ?
Er2 N2A N3A C15A 7.5(8) . . . . ?
Er2 N2A C14A C9A -2.6(14) . . . . ?
Er2 N4A C31A C32A -5.9(12) . . . . ?
Er2 N4A C31A C36A 173.7(6) . . . . ?
Er2 N5A N6A C38A 0.1(8) . . . . ?
Er2 N5A C37A C32A 8.8(13) . . . . ?
S1A N1A C8A C9A -175.4(6) . . . . ?
S1A N1A C8A C13A 3.6(10) . . . . ?
S1A C1A C2A C3A -180.0(8) . . . . ?
S1A C1A C6A C5A -179.8(7) . . . . ?
S2A N4A C31A C32A -178.7(6) . . . . ?
S2A N4A C31A C36A 1.0(11) . . . . ?
S2A C24A C25A C26A -174.5(7) . . . . ?
S2A C24A C29A C28A 174.9(6) . . . . ?
O1A S1A N1A Er2 1.2(3) . . . . ?
O1A S1A N1A C8A -179.6(5) . . . . ?
O1A S1A C1A C2A 60.9(8) . . . . ?
O1A S1A C1A C6A -117.2(7) . . . . ?
O2A S1A O1A Er2 125.0(3) . . . . ?
O2A S1A N1A Er2 -122.9(3) . . . . ?
O2A S1A N1A C8A 56.3(7) . . . . ?
O2A S1A C1A C2A -176.5(7) . . . . ?
O2A S1A C1A C6A 5.3(8) . . . . ?
O3A C15A C16A C17A -155.8(8) . . . . ?
O3A C15A C16A C21A 17.2(12) . . . . ?
O4A S2A N4A Er2 4.4(4) . . . . ?
O4A S2A N4A C31A 179.6(6) . . . . ?
O4A S2A C24A C25A 87.7(7) . . . . ?
O4A S2A C24A C29A -88.1(7) . . . . ?
O5A S2A O4A Er2 -131.1(3) . . . . ?
O5A S2A N4A Er2 130.2(3) . . . . ?
O5A S2A N4A C31A -54.6(7) . . . . ?
O5A S2A C24A C25A -36.4(8) . . . . ?
O5A S2A C24A C29A 147.8(7) . . . . ?
O6A C38A C39A C44A 10.6(10) . . . . ?
O6A C38A C39A C40A -167.9(7) . . . . ?
O6A C38A C39" C44" -13.8(17) . . . . ?
O6A C38A C39" C40" 161.6(11) . . . . ?
N1A S1A O1A Er2 -1.2(3) . . . . ?
N1A S1A C1A C2A -47.9(8) . . . . ?
N1A S1A C1A C6A 134.0(7) . . . . ?
N1A C8A C9A C10A 178.9(7) . . . . ?
N1A C8A C9A C14A -1.3(12) . . . . ?
N1A C8A C13A C12A -179.6(7) . . . . ?
N2A N3A C15A O3A 2.5(12) . . . . ?
N2A N3A C15A C16A -176.3(7) . . . . ?
N3A N2A C14A C9A -179.5(8) . . . . ?
N3A C15A C16A C17A 23.1(13) . . . . ?
N3A C15A C16A C21A -164.0(9) . . . . ?
N4A S2A O4A Er2 -4.6(4) . . . . ?
N4A S2A C24A C25A -164.7(6) . . . . ?
N4A S2A C24A C29A 19.6(8) . . . . ?
N4A C31A C32A C33A -179.7(7) . . . . ?
N4A C31A C32A C37A 1.1(12) . . . . ?
N4A C31A C36A C35A -179.6(8) . . . . ?
N5A N6A C38A O6A -1.5(12) . . . . ?
N5A N6A C38A C39A 175.6(7) . . . . ?
N5A N6A C38A C39" 177.2(9) . . . . ?
N6A N5A C37A C32A 179.4(8) . . . . ?
N6A C38A C39A C44A -166.6(7) . . . . ?
N6A C38A C39A C40A 14.8(12) . . . . ?
N6A C38A C39" C44" 167.8(9) . . . . ?
N6A C38A C39" C40" -16.9(15) . . . . ?
C1A S1A O1A Er2 -116.7(3) . . . . ?
C1A S1A N1A Er2 113.9(3) . . . . ?
C1A S1A N1A C8A -66.9(6) . . . . ?
C1A C2A C3A C4A 0.7(15) . . . . ?
C2A C1A C6A C5A 2.1(14) . . . . ?
C2A C3A C4A C5A 0.3(15) . . . . ?
C2A C3A C4A C7A -177.3(10) . . . . ?
C3A C4A C5A C6A -0.1(15) . . . . ?
C4A C5A C6A C1A -1.1(15) . . . . ?
C6A C1A C2A C3A -1.9(14) . . . . ?
C7A C4A C5A C6A 177.6(9) . . . . ?
C8A C9A C10A C11A 1.4(13) . . . . ?
C8A C9A C14A N2A 1.1(15) . . . . ?
C9A C8A C13A C12A -0.6(11) . . . . ?
C9A C10A C11A C12A -2.0(14) . . . . ?
C10A C9A C14A N2A -179.1(9) . . . . ?
C10A C11A C12A C13A 1.2(14) . . . . ?
C11A C12A C13A C8A 0.0(13) . . . . ?
C13A C8A C9A C10A -0.2(11) . . . . ?
C13A C8A C9A C14A 179.6(8) . . . . ?
C14A N2A N3A C15A -175.0(7) . . . . ?
C14A C9A C10A C11A -178.4(8) . . . . ?
C15A C16A C17A C18A 175.7(8) . . . . ?
C15A C16A C21A C20A -176.9(10) . . . . ?
C16A C17A C18A C19A -0.9(15) . . . . ?
C17A C16A C21A C20A -3.7(16) . . . . ?
C17A C18A C19A C20A -0.5(16) . . . . ?
C17A C18A C19A C22A -179.3(9) . . . . ?
C18A C19A C20A C21A -0.1(16) . . . . ?
C19A C20A C21A C16A 2.3(17) . . . . ?
C21A C16A C17A C18A 2.9(14) . . . . ?
C22A C19A C20A C21A 178.7(10) . . . . ?
C24A S2A O4A Er2 109.7(3) . . . . ?
C24A S2A N4A Er2 -106.6(3) . . . . ?
C24A S2A N4A C31A 68.6(7) . . . . ?
C24A C25A C26A C27A -0.2(14) . . . . ?
C25A C24A C29A C28A -0.9(12) . . . . ?
C25A C26A C27A C28A -1.3(14) . . . . ?
C25A C26A C27A C30A 179.4(9) . . . . ?
C26A C27A C28A C29A 1.6(13) . . . . ?
C27A C28A C29A C24A -0.6(13) . . . . ?
C29A C24A C25A C26A 1.3(13) . . . . ?
C30A C27A C28A C29A -179.0(8) . . . . ?
C31A C32A C33A C34A -0.6(13) . . . . ?
C31A C32A C37A N5A -3.0(14) . . . . ?
C32A C31A C36A C35A 0.1(12) . . . . ?
C32A C33A C34A C35A -0.2(15) . . . . ?
C33A C32A C37A N5A 177.7(8) . . . . ?
C33A C34A C35A C36A 0.9(15) . . . . ?
C34A C35A C36A C31A -0.9(14) . . . . ?
C36A C31A C32A C33A 0.6(12) . . . . ?
C36A C31A C32A C37A -178.6(8) . . . . ?
C37A N5A N6A C38A -172.5(7) . . . . ?
C37A C32A C33A C34A 178.7(8) . . . . ?
C38A C39A C44A C43A -178.6(8) . . . . ?
C38A C39A C40A C41A 178.6(8) . . . . ?
C38A C39" C44" C43" 175.7(14) . . . . ?
C38A C39" C40" C41" -175.1(16) . . . . ?
C39A C44A C43A C42A 0.0 . . . . ?
C44A C39A C40A C41A 0.0 . . . . ?
C44A C43A C42A C41A 0.0 . . . . ?
C44A C43A C42A C45A -179.1(11) . . . . ?
C43A C42A C41A C40A 0.0 . . . . ?
C42A C41A C40A C39A 0.0 . . . . ?
C40A C39A C44A C43A 0.0 . . . . ?
C45A C42A C41A C40A 179.1(11) . . . . ?
C39" C44" C43" C42" 0.0 . . . . ?
C44" C39" C40" C41" 0.0 . . . . ?
C44" C43" C42" C41" 0.0 . . . . ?
C44" C43" C42" C45" -178(2) . . . . ?
C43" C42" C41" C40" 0.0 . . . . ?
C42" C41" C40" C39" 0.0 . . . . ?
C40" C39" C44" C43" 0.0 . . . . ?
C45" C42" C41" C40" 178(2) . . . . ?
Er1 S1 N1 C8 -175.3(7) . . . . ?
Er1 S1 C1 C2 -138.3(6) . . . . ?
Er1 S1 C1 C6 37.2(7) . . . . ?
Er1 S2 N4 C31 -173.2(6) . . . . ?
Er1 S2 C24 C25 173.2(5) . . . . ?
Er1 S2 C24 C29 -5.8(8) . . . . ?
Er1 O6 C38 N6 16.1(11) . . . . ?
Er1 O6 C38 C39' -167.8(12) . . . . ?
Er1 O6 C38 C39 -162.4(8) . . . . ?
Er1 O3 C15 N3 -2.9(11) . . . . ?
Er1 O3 C15 C16' 175.0(12) . . . . ?
Er1 O3 C15 C16 173.9(8) . . . . ?
Er1 N1 C8 C9 6.2(12) . . . . ?
Er1 N1 C8 C13 -173.4(6) . . . . ?
Er1 N5 N6 C38 -11.1(8) . . . . ?
Er1 N5 C37 C32 4.4(13) . . . . ?
Er1 N4 C31 C32 4.5(10) . . . . ?
Er1 N4 C31 C36 -175.0(5) . . . . ?
Er1 N2 N3 C15 -1.5(8) . . . . ?
Er1 N2 C14 C9 -3.0(13) . . . . ?
S1 N1 C8 C9 178.9(6) . . . . ?
S1 N1 C8 C13 -0.7(11) . . . . ?
S1 C1 C2 C3 174.7(6) . . . . ?
S1 C1 C6 C5 -176.0(6) . . . . ?
S2 N4 C31 C32 174.2(5) . . . . ?
S2 N4 C31 C36 -5.3(9) . . . . ?
S2 C24 C25 C26 -180.0(7) . . . . ?
S2 C24 C29 C28 179.3(7) . . . . ?
O6 C38 C39' C44' -2(2) . . . . ?
O6 C38 C39' C40' 174.3(11) . . . . ?
O6 C38 C39 C44 -20.3(14) . . . . ?
O6 C38 C39 C40 158.8(9) . . . . ?
O5 S2 O4 Er1 -123.5(3) . . . . ?
O5 S2 N4 Er1 121.7(3) . . . . ?
O5 S2 N4 C31 -51.4(6) . . . . ?
O5 S2 C24 C25 -1.6(7) . . . . ?
O5 S2 C24 C29 179.4(6) . . . . ?
O2 S1 O1 Er1 131.8(3) . . . . ?
O2 S1 N1 Er1 -130.0(3) . . . . ?
O2 S1 N1 C8 54.7(7) . . . . ?
O2 S1 C1 C2 36.9(7) . . . . ?
O2 S1 C1 C6 -147.6(6) . . . . ?
O1 S1 N1 Er1 -5.3(3) . . . . ?
O1 S1 N1 C8 179.4(6) . . . . ?
O1 S1 C1 C2 -86.7(7) . . . . ?
O1 S1 C1 C6 88.8(7) . . . . ?
O4 S2 N4 Er1 -2.7(3) . . . . ?
O4 S2 N4 C31 -175.9(5) . . . . ?
O4 S2 C24 C25 120.9(6) . . . . ?
O4 S2 C24 C29 -58.1(7) . . . . ?
N1 S1 O1 Er1 5.5(3) . . . . ?
N1 S1 C1 C2 165.6(6) . . . . ?
N1 S1 C1 C6 -18.9(8) . . . . ?
N1 C8 C9 C10 177.6(7) . . . . ?
N1 C8 C9 C14 -2.2(12) . . . . ?
N1 C8 C13 C12 -179.2(8) . . . . ?
N5 N6 C38 O6 -2.3(12) . . . . ?
N5 N6 C38 C39' -178.0(14) . . . . ?
N5 N6 C38 C39 176.3(8) . . . . ?
N5 C37 C32 C33 173.4(8) . . . . ?
N5 C37 C32 C31 -7.9(14) . . . . ?
N4 S2 O4 Er1 2.8(3) . . . . ?
N4 S2 C24 C25 -130.5(6) . . . . ?
N4 S2 C24 C29 50.5(7) . . . . ?
N2 N3 C15 O3 2.9(12) . . . . ?
N2 N3 C15 C16' -175.4(11) . . . . ?
N2 N3 C15 C16 -173.7(9) . . . . ?
N3 N2 C14 C9 -179.3(8) . . . . ?
N6 N5 C37 C32 -178.9(7) . . . . ?
N6 C38 C39' C44' 174.7(12) . . . . ?
N6 C38 C39' C40' -9(2) . . . . ?
N6 C38 C39 C44 161.0(8) . . . . ?
N6 C38 C39 C40 -19.9(13) . . . . ?
C22' C19' C18' C17' -179.6(19) . . . . ?
C33 C32 C31 N4 -177.9(7) . . . . ?
C33 C32 C31 C36 1.6(10) . . . . ?
C35 C36 C31 N4 176.8(7) . . . . ?
C35 C36 C31 C32 -2.7(11) . . . . ?
C37 N5 N6 C38 171.5(7) . . . . ?
C37 C32 C31 N4 3.4(11) . . . . ?
C37 C32 C31 C36 -177.1(7) . . . . ?
C16' C21' C20' C19' 0.0 . . . . ?
C21' C16' C17' C18' 0.0 . . . . ?
C21' C16' C15 O3 -15.8(17) . . . . ?
C21' C16' C15 N3 162.3(9) . . . . ?
C21' C20' C19' C22' 179.6(19) . . . . ?
C21' C20' C19' C18' 0.0 . . . . ?
C20' C19' C18' C17' 0.0 . . . . ?
C19' C18' C17' C16' 0.0 . . . . ?
C17' C16' C21' C20' 0.0 . . . . ?
C17' C16' C15 O3 166.6(11) . . . . ?
C17' C16' C15 N3 -15.4(18) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C21 C20 C19 C22 179.3(14) . . . . ?
C21 C16 C15 O3 -15.2(13) . . . . ?
C21 C16 C15 N3 161.4(8) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C20 C21 C16 C15 -179.9(13) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C18 C17 C16 C15 179.9(13) . . . . ?
C17 C16 C15 O3 164.9(8) . . . . ?
C17 C16 C15 N3 -18.4(14) . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C1 S1 O1 Er1 -108.6(3) . . . . ?
C1 S1 N1 Er1 106.2(3) . . . . ?
C1 S1 N1 C8 -69.1(7) . . . . ?
C1 C2 C3 C4 1.1(13) . . . . ?
C2 C1 C6 C5 -0.7(12) . . . . ?
C2 C3 C4 C5 -0.3(14) . . . . ?
C2 C3 C4 C7 -179.0(10) . . . . ?
C3 C4 C5 C6 -1.1(15) . . . . ?
C32 C33 C34 C35 -1.3(14) . . . . ?
C4 C5 C6 C1 1.6(14) . . . . ?
C34 C33 C32 C37 179.3(8) . . . . ?
C34 C33 C32 C31 0.4(12) . . . . ?
C34 C35 C36 C31 1.7(12) . . . . ?
C36 C35 C34 C33 0.3(14) . . . . ?
C6 C1 C2 C3 -0.6(12) . . . . ?
C38 C39' C40' C41' -176(2) . . . . ?
C38 C39 C40 C41 -179.1(13) . . . . ?
C7 C4 C5 C6 177.6(10) . . . . ?
C8 C9 C10 C11 2.4(12) . . . . ?
C8 C9 C14 N2 1.0(14) . . . . ?
C9 C8 C13 C12 1.2(12) . . . . ?
C9 C10 C11 C12 -0.1(13) . . . . ?
C10 C9 C14 N2 -178.7(8) . . . . ?
C10 C11 C12 C13 -1.6(13) . . . . ?
C11 C12 C13 C8 1.0(13) . . . . ?
C13 C8 C9 C10 -2.9(11) . . . . ?
C13 C8 C9 C14 177.4(7) . . . . ?
C45 C42 C43 C44 177.6(17) . . . . ?
C14 N2 N3 C15 175.7(7) . . . . ?
C14 C9 C10 C11 -177.8(8) . . . . ?
C15 C16' C21' C20' -177.9(17) . . . . ?
C15 C16' C17' C18' 178(2) . . . . ?
C24 S2 O4 Er1 119.1(3) . . . . ?
C24 S2 N4 Er1 -115.2(3) . . . . ?
C24 S2 N4 C31 71.6(6) . . . . ?
C24 C25 C26 C27 1.1(13) . . . . ?
C25 C24 C29 C28 0.3(13) . . . . ?
C25 C26 C27 C28 -0.5(13) . . . . ?
C25 C26 C27 C30 -177.5(9) . . . . ?
C22 C19 C18 C17 -179.3(13) . . . . ?
C26 C27 C28 C29 -0.1(14) . . . . ?
C27 C28 C29 C24 0.2(14) . . . . ?
C43' C44' C39' C38 176(2) . . . . ?
C43' C44' C39' C40' 0.0 . . . . ?
C43' C42' C45' C46' 125(24) . . . . ?
C44' C43' C42' C41' 0.0 . . . . ?
C44' C43' C42' C45' -176(3) . . . . ?
C44' C39' C40' C41' 0.0 . . . . ?
C39' C40' C41' C42' 0.0 . . . . ?
C40' C41' C42' C43' 0.0 . . . . ?
C40' C41' C42' C45' 176(3) . . . . ?
C41' C42' C45' C46' -52(25) . . . . ?
C42' C43' C44' C39' 0.0 . . . . ?
C29 C24 C25 C26 -1.0(12) . . . . ?
C30 C27 C28 C29 176.8(9) . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C39 C44 C43 C42 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C45 -177.6(17) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C43 C44 C39 C38 179.2(12) . . . . ?
C43 C44 C39 C40 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 921.0 216.5 '2 THF'
2 0.000 0.500 0.500 921.0 216.5 '2 THF'
3 0.233 0.172 0.071 16.8 0.6 ?
4 0.267 0.672 0.429 16.8 0.4 ?
5 0.733 0.328 0.571 16.8 0.6 ?
6 0.767 0.828 0.929 16.8 0.4 ?

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