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

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

data_sj-ho_sq
_database_code_depnum_ccdc_archive 'CCDC 2413380'
loop_
_audit_author_name
_audit_author_address
'FAN YIN'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-12-25 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_sj-ho_sq            
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1B      .     Please Check
RESPONSE: The presence of a large number of highly disordered solvents  and counter ions in the crystal cell can provide receptors for hydrogen bond,  but this part of the diffraction contribution had been removed by the  SQUEEZE routine in the PLATON software package. ;
;
_vrf_PLAT910_sj-ho_sq            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: These reflections are likely overexposed and were omitted from the refinement and integration.
;
# Added during the CSD deposition process: Wednesday 25 December 2024 12:01 PM
# end Validation Reply Form

_audit_creation_date             2024-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C236 H176 F36 Ho8 N80 O48 S12, 4(C F3 O3 S)'
_chemical_formula_sum            'C240 H176 F48 Ho8 N80 O60 S16'
_chemical_formula_weight         7885.00
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   33.4347(3)
_cell_length_b                   33.4347(3)
_cell_length_c                   54.6188(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     61057.2(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27187
_cell_measurement_temperature    279.6(5)
_cell_measurement_theta_max      27.8360
_cell_measurement_theta_min      1.9210
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15520
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            88098
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.762
_diffrn_ambient_temperature      279.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  31.26   0.38    5.00    --   -6.55 -99.00-150.00   77
  2  ω     -9.00  29.00   0.38    5.00    --   -6.55 -99.00   0.00  100
  3  ω    -12.00  17.26   0.38    5.00    --    7.33  29.00 123.00   77
  4  ω     35.00  52.86   0.38    5.00    --    7.33  29.00 123.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16827
_reflns_number_total             26422
_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       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         26422
_refine_ls_number_restraints     3840
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C58-S1 = S4-C61
 1.72 with sigma of 0.02
 F10-C61 = F11-C61 = F12-C61
 1.33 with sigma of 0.02
 S4-C61 = S1-C58 = S2-C59 = S3-C60
 1.75 with sigma of 0.02
 O5-C58
 2.5 with sigma of 0.02
 O6-C58
 2.5 with sigma of 0.02
 O7-C58
 2.5 with sigma of 0.02
 F10-F12 \\sim F12-F11 \\sim F8-F7 \\sim F7-F9 \\sim F8-F9 \\sim F9-F7 \\sim
F10-F11 \\sim F11-F12
 with sigma of 0.02
 O15-O14 \\sim O14-O13
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 4A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 4A
Uanis(F8) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F9) \\sim
Ueq, Uanis(S3) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(S4)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(O13) \\sim Ueq,
Uanis(F10) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(O15)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5.a Riding coordinates:
 O9(H9A,H9B)
5.b Rotating group:
 O1(H1A,H1B), O8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13),
 C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C30(H30), C32(H32), C34(H34), C36(H36), C37(H37),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
  C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho01 Ho 0.68824(2) 0.41834(2) 0.69539(2) 0.05572(10) Uani 1 1 d . U . . .
Ho02 Ho 0.86917(2) 0.39995(2) 0.88003(2) 0.06272(10) Uani 1 1 d . U . . .
S1 S 0.63796(7) 0.40272(7) 0.63566(4) 0.1114(6) Uani 1 1 d D U . . .
S2 S 0.74824(5) 0.38850(5) 0.74998(4) 0.0883(5) Uani 1 1 d D U . . .
S3 S 0.98022(6) 0.40201(7) 0.86831(5) 0.1075(6) Uani 1 1 d D U . . .
F1 F 0.6873(3) 0.3566(3) 0.61706(19) 0.257(4) Uani 1 1 d . U . . .
F2 F 0.6570(4) 0.3926(3) 0.59108(16) 0.276(4) Uani 1 1 d . U . . .
F3 F 0.7031(3) 0.4183(3) 0.61276(19) 0.280(4) Uani 1 1 d . U . . .
F4 F 0.7289(3) 0.3141(2) 0.75632(17) 0.215(3) Uani 1 1 d . U . . .
F5 F 0.7440(3) 0.3469(3) 0.78941(14) 0.220(3) Uani 1 1 d . U . . .
F6 F 0.6879(2) 0.3551(3) 0.77093(15) 0.207(3) Uani 1 1 d . U . . .
F7 F 0.9625(2) 0.4308(3) 0.82598(16) 0.241(3) Uani 1 1 d D U . . .
F8 F 1.02163(16) 0.44298(19) 0.83656(14) 0.182(2) Uani 1 1 d D U . . .
F9 F 0.9725(2) 0.4738(2) 0.85045(18) 0.229(3) Uani 1 1 d D U . . .
O1 O 0.70317(12) 0.34999(12) 0.68580(11) 0.0939(13) Uani 1 1 d . U . . .
H1A H 0.688122 0.341838 0.673869 0.141 Uiso 1 1 d R U . . .
H1B H 0.696695 0.334579 0.697859 0.141 Uiso 1 1 d R U . . .
O2 O 0.72477(11) 0.38797(12) 0.72776(8) 0.0768(10) Uani 1 1 d . U . . .
O3 O 0.78849(14) 0.37890(18) 0.74767(11) 0.1270(19) Uani 1 1 d . U . . .
O4 O 0.7422(2) 0.4237(2) 0.76441(11) 0.145(2) Uani 1 1 d . U . . .
O5 O 0.66098(12) 0.40153(13) 0.65768(8) 0.0892(12) Uani 1 1 d D U . . .
O6 O 0.61000(17) 0.3721(2) 0.63267(12) 0.144(2) Uani 1 1 d D U . . .
O7 O 0.6231(3) 0.4421(2) 0.62991(17) 0.221(4) Uani 1 1 d D U . . .
O8 O 0.81714(15) 0.35233(14) 0.88219(10) 0.1057(15) Uani 1 1 d . U . . .
H8A H 0.805640 0.348478 0.867551 0.159 Uiso 1 1 d R U . . .
H8B H 0.796690 0.361328 0.891241 0.159 Uiso 1 1 d R U . . .
O9 O 0.89740(15) 0.33346(12) 0.87713(8) 0.0912(13) Uani 1 1 d . U . . .
H9A H 0.881544 0.317925 0.869131 0.137 Uiso 1 1 d R U . . .
H9B H 0.898644 0.322805 0.891501 0.137 Uiso 1 1 d R U . . .
O10 O 0.93902(13) 0.40401(13) 0.87429(9) 0.0932(12) Uani 1 1 d . U . . .
O11 O 0.98869(19) 0.36603(19) 0.85602(16) 0.164(3) Uani 1 1 d . U . . .
O12 O 1.0065(2) 0.4184(3) 0.88618(19) 0.228(4) Uani 1 1 d . U . . .
N1 N 0.93517(19) 0.68652(17) 0.59903(10) 0.0944(15) Uani 1 1 d . U . . .
N01C N 0.8983(2) 0.39648(16) 0.93900(10) 0.0928(15) Uani 1 1 d . U . . .
N2 N 0.95225(19) 0.71641(18) 0.61248(11) 0.1008(16) Uani 1 1 d . U . . .
N3 N 0.92519(13) 0.68779(13) 0.64710(9) 0.0665(11) Uani 1 1 d . U . . .
N4 N 0.89594(12) 0.65614(12) 0.67991(8) 0.0586(10) Uani 1 1 d . U . . .
N5 N 0.88376(13) 0.62698(13) 0.66437(9) 0.0639(11) Uani 1 1 d . U . . .
N6 N 0.97243(13) 0.86106(12) 0.81309(9) 0.0671(11) Uani 1 1 d . U . . .
N7 N 1.00051(13) 0.85299(11) 0.83054(9) 0.0661(11) Uani 1 1 d . U . . .
N8 N 0.97276(12) 0.78948(11) 0.83482(8) 0.0592(10) Uani 1 1 d . U . . .
N9 N 0.94356(12) 0.72734(11) 0.83593(8) 0.0571(10) Uani 1 1 d . U . . .
N10 N 0.91682(12) 0.74231(11) 0.81933(8) 0.0587(10) Uani 1 1 d . U . . .
N11 N 0.88142(14) 0.47168(12) 0.86600(9) 0.0679(11) Uani 1 1 d . U . . .
N12 N 0.89917(16) 0.49794(13) 0.88172(9) 0.0762(12) Uani 1 1 d . U . . .
N13 N 0.90087(15) 0.44789(14) 0.91129(9) 0.0757(12) Uani 1 1 d . U . . .
N14 N 0.87710(18) 0.37528(16) 0.92241(10) 0.0904(14) Uani 1 1 d . U . . .
N15 N 0.71745(12) 0.47665(12) 0.71874(9) 0.0620(10) Uani 1 1 d . U . . .
N16 N 0.70200(12) 0.48756(13) 0.74080(8) 0.0605(10) Uani 1 1 d . U . . .
N17 N 0.65481(12) 0.43759(13) 0.73581(9) 0.0665(11) Uani 1 1 d . U . . .
N18 N 0.61014(14) 0.38583(15) 0.72923(10) 0.0816(13) Uani 1 1 d . U . . .
N19 N 0.62714(14) 0.38089(14) 0.70679(10) 0.0772(12) Uani 1 1 d . U . . .
C1 C 0.97837(18) 0.89829(16) 0.80721(12) 0.0781(16) Uani 1 1 d . U . . .
H1 H 0.963311 0.912286 0.795741 0.094 Uiso 1 1 calc R U . . .
C2 C 1.01007(18) 0.91440(18) 0.82028(14) 0.0877(18) Uani 1 1 d . U . . .
H2 H 1.019930 0.940337 0.819086 0.105 Uiso 1 1 calc R U . . .
C3 C 1.02386(17) 0.88512(16) 0.83510(13) 0.0785(16) Uani 1 1 d . U . . .
H3 H 1.045000 0.886739 0.846120 0.094 Uiso 1 1 calc R U . . .
C4 C 1.00278(16) 0.81470(15) 0.84121(11) 0.0684(13) Uani 1 1 d . U . . .
C5 C 1.03414(18) 0.80388(18) 0.85730(14) 0.0871(17) Uani 1 1 d . U . . .
H5 H 1.054198 0.821919 0.861453 0.105 Uiso 1 1 calc R U . . .
C6 C 1.0338(2) 0.76678(19) 0.86629(14) 0.0908(18) Uani 1 1 d . U . . .
H6 H 1.053975 0.758741 0.876909 0.109 Uiso 1 1 calc R U . . .
C7 C 1.00310(18) 0.73938(17) 0.85992(12) 0.0796(16) Uani 1 1 d . U . . .
H7 H 1.002916 0.713457 0.866100 0.096 Uiso 1 1 calc R U . . .
C8 C 0.97405(15) 0.75229(14) 0.84451(11) 0.0608(12) Uani 1 1 d . U . . .
C9 C 0.93737(16) 0.68728(14) 0.83913(11) 0.0629(13) Uani 1 1 d . U . . .
H9 H 0.952041 0.670642 0.849396 0.076 Uiso 1 1 calc R U . . .
C10 C 0.90652(15) 0.67594(14) 0.82496(10) 0.0577(12) Uani 1 1 d . U . . .
C11 C 0.89471(17) 0.71111(15) 0.81320(11) 0.0688(14) Uani 1 1 d . U . . .
H11 H 0.873499 0.712434 0.802215 0.083 Uiso 1 1 calc R U . . .
C12 C 0.88921(16) 0.63614(14) 0.82026(10) 0.0599(12) Uani 1 1 d . U . . .
C13 C 0.89326(16) 0.60470(15) 0.83716(10) 0.0656(13) Uani 1 1 d . U . . .
H13 H 0.905932 0.609197 0.852063 0.079 Uiso 1 1 calc R U . . .
C14 C 0.87833(17) 0.56668(15) 0.83165(10) 0.0635(13) Uani 1 1 d . U . . .
C15 C 0.85912(16) 0.56055(14) 0.80932(10) 0.0621(12) Uani 1 1 d . U . . .
H15 H 0.848567 0.535453 0.805835 0.074 Uiso 1 1 calc R U . . .
C16 C 0.85533(15) 0.59096(14) 0.79213(10) 0.0578(12) Uani 1 1 d . U . . .
C17 C 0.87031(15) 0.62889(14) 0.79826(10) 0.0596(12) Uani 1 1 d . U . . .
H17 H 0.867403 0.649755 0.787140 0.072 Uiso 1 1 calc R U . . .
C19 C 0.87333(18) 0.49307(15) 0.84685(11) 0.0689(13) Uani 1 1 d . U . . .
H19 H 0.861607 0.482670 0.832780 0.083 Uiso 1 1 calc R U . . .
C20 C 0.9010(2) 0.53477(17) 0.87189(12) 0.0825(16) Uani 1 1 d . U . . .
H20 H 0.911949 0.557291 0.879272 0.099 Uiso 1 1 calc R U . . .
C21 C 0.9121(2) 0.48524(18) 0.90512(12) 0.0817(15) Uani 1 1 d . U . . .
C22 C 0.9351(2) 0.5099(2) 0.91987(13) 0.103(2) Uani 1 1 d . U . . .
H22 H 0.943175 0.535198 0.914792 0.123 Uiso 1 1 calc R U . . .
C23 C 0.9455(3) 0.4945(2) 0.94291(14) 0.112(2) Uani 1 1 d . U . . .
H23 H 0.960372 0.510170 0.953633 0.134 Uiso 1 1 calc R U . . .
C24 C 0.9345(3) 0.4579(2) 0.94971(14) 0.111(2) Uani 1 1 d . U . . .
H24 H 0.941786 0.447722 0.964904 0.133 Uiso 1 1 calc R U . . .
C25 C 0.9115(2) 0.4351(2) 0.93333(12) 0.0906(16) Uani 1 1 d . U . . .
C26 C 0.9018(3) 0.3753(3) 0.96018(15) 0.125(2) Uani 1 1 d . U . . .
H26 H 0.915451 0.383050 0.974250 0.149 Uiso 1 1 calc R U . . .
C27 C 0.8817(3) 0.3409(3) 0.95670(16) 0.126(2) Uani 1 1 d . U . . .
H27 H 0.877904 0.320555 0.968114 0.151 Uiso 1 1 calc R U . . .
C28 C 0.8682(3) 0.3415(2) 0.93358(14) 0.108(2) Uani 1 1 d . U . . .
H28 H 0.854159 0.320658 0.926296 0.130 Uiso 1 1 calc R U . . .
C29 C 0.83743(14) 0.58376(14) 0.76777(10) 0.0563(11) Uani 1 1 d . U . . .
C30 C 0.85465(15) 0.60195(14) 0.74682(10) 0.0597(12) Uani 1 1 d . U . . .
H30 H 0.876337 0.618996 0.748985 0.072 Uiso 1 1 calc R U . . .
C31 C 0.84080(15) 0.59556(14) 0.72352(10) 0.0577(12) Uani 1 1 d . U . . .
C32 C 0.80731(15) 0.57035(15) 0.72035(10) 0.0600(12) Uani 1 1 d . U . . .
H32 H 0.796715 0.566326 0.704803 0.072 Uiso 1 1 calc R U . . .
C33 C 0.78994(14) 0.55129(14) 0.74079(10) 0.0571(12) Uani 1 1 d . U . . .
C34 C 0.80476(14) 0.55802(14) 0.76415(10) 0.0576(12) Uani 1 1 d . U . . .
H34 H 0.792985 0.545414 0.777508 0.069 Uiso 1 1 calc R U . . .
C35 C 0.86070(15) 0.61483(15) 0.70256(11) 0.0607(12) Uani 1 1 d . U . . .
C36 C 0.86221(15) 0.60288(16) 0.67787(11) 0.0655(13) Uani 1 1 d . U . . .
H36 H 0.849304 0.580319 0.671816 0.079 Uiso 1 1 calc R U . . .
C37 C 0.88244(15) 0.64888(16) 0.70281(11) 0.0628(13) Uani 1 1 d . U . . .
H37 H 0.887316 0.664727 0.716481 0.075 Uiso 1 1 calc R U . . .
C38 C 0.91986(16) 0.68809(16) 0.67147(11) 0.0658(13) Uani 1 1 d . U . . .
C39 C 0.9373(2) 0.71407(19) 0.68662(12) 0.0840(16) Uani 1 1 d . U . . .
H39 H 0.932984 0.712518 0.703415 0.101 Uiso 1 1 calc R U . . .
C40 C 0.9621(2) 0.7434(2) 0.67699(14) 0.1005(19) Uani 1 1 d . U . . .
H40 H 0.974869 0.761765 0.687113 0.121 Uiso 1 1 calc R U . . .
C41 C 0.9673(2) 0.7446(2) 0.65166(14) 0.1009(19) Uani 1 1 d . U . . .
H41 H 0.983280 0.763961 0.644401 0.121 Uiso 1 1 calc R U . . .
C42 C 0.9487(2) 0.7172(2) 0.63818(13) 0.0859(16) Uani 1 1 d . U . . .
C43 C 0.9703(3) 0.7445(3) 0.59750(16) 0.128(2) Uani 1 1 d . U . . .
H43 H 0.983142 0.768045 0.602099 0.154 Uiso 1 1 calc R U . . .
C44 C 0.9650(3) 0.7295(3) 0.57405(18) 0.143(3) Uani 1 1 d . U . . .
H44 H 0.974388 0.741034 0.559658 0.172 Uiso 1 1 calc R U . . .
C45 C 0.9437(3) 0.6953(3) 0.57574(15) 0.123(2) Uani 1 1 d . U . . .
H45 H 0.935950 0.679798 0.562408 0.147 Uiso 1 1 calc R U . . .
C46 C 0.75642(14) 0.52364(14) 0.73676(10) 0.0572(12) Uani 1 1 d . U . . .
C47 C 0.75021(14) 0.49829(14) 0.71657(11) 0.0598(12) Uani 1 1 d . U . . .
H47 H 0.767323 0.496935 0.703174 0.072 Uiso 1 1 calc R U . . .
C48 C 0.72490(15) 0.51519(15) 0.75161(10) 0.0633(13) Uani 1 1 d . U . . .
H48 H 0.720054 0.526740 0.766810 0.076 Uiso 1 1 calc R U . . .
C49 C 0.66825(16) 0.46658(18) 0.75001(12) 0.0723(14) Uani 1 1 d . U . . .
C50 C 0.65209(19) 0.4778(2) 0.77232(13) 0.0927(18) Uani 1 1 d . U . . .
H50 H 0.662006 0.498972 0.781528 0.111 Uiso 1 1 calc R U . . .
C51 C 0.6194(2) 0.4544(3) 0.77986(15) 0.111(2) Uani 1 1 d . U . . .
H51 H 0.607040 0.460202 0.794693 0.133 Uiso 1 1 calc R U . . .
C52 C 0.6056(2) 0.4241(2) 0.76643(14) 0.1011(19) Uani 1 1 d . U . . .
H52 H 0.584336 0.408581 0.771872 0.121 Uiso 1 1 calc R U . . .
C53 C 0.62324(17) 0.41676(19) 0.74480(13) 0.0786(15) Uani 1 1 d . U . . .
C54 C 0.88398(17) 0.53342(15) 0.84939(11) 0.0657(13) Uani 1 1 d . U . . .
C55 C 0.5807(2) 0.3578(2) 0.73246(16) 0.108(2) Uani 1 1 d . U . . .
H55 H 0.564638 0.355163 0.746249 0.130 Uiso 1 1 calc R U . . .
C56 C 0.5791(2) 0.3353(2) 0.71262(14) 0.099(2) Uani 1 1 d . U . . .
H56 H 0.561675 0.314152 0.709727 0.119 Uiso 1 1 calc R U . . .
C57 C 0.60866(19) 0.34936(19) 0.69691(13) 0.0878(17) Uani 1 1 d . U . . .
H57 H 0.614680 0.338398 0.681706 0.105 Uiso 1 1 calc R U . . .
C58 C 0.6742(4) 0.3931(4) 0.6128(2) 0.182(4) Uani 1 1 d D U . . .
C59 C 0.7258(3) 0.3493(4) 0.7675(2) 0.149(3) Uani 1 1 d D U . . .
C60 C 0.9850(3) 0.4386(3) 0.8442(2) 0.142(3) Uani 1 1 d D U . . .
S4 S 0.65633(15) 0.24874(10) 0.65581(10) 0.2123(18) Uani 1 1 d D U . . .
F10 F 0.7210(3) 0.2409(3) 0.6837(3) 0.329(5) Uani 1 1 d D U . . .
F11 F 0.6697(4) 0.2260(5) 0.7009(3) 0.363(6) Uani 1 1 d D U . . .
F12 F 0.6906(3) 0.1866(3) 0.6747(2) 0.303(4) Uani 1 1 d D U . . .
O13 O 0.6783(5) 0.2283(4) 0.6340(3) 0.317(5) Uani 1 1 d D U . . .
O14 O 0.6210(4) 0.2317(3) 0.6533(3) 0.294(5) Uani 1 1 d D U . . .
O15 O 0.6628(3) 0.2882(2) 0.65778(18) 0.205(3) Uani 1 1 d D U . . .
C61 C 0.6875(5) 0.2255(5) 0.6770(3) 0.273(5) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho01 O1 2.397(4) . ?
Ho01 O2 2.377(4) . ?
Ho01 O5 2.321(4) . ?
Ho01 N6 2.490(4) 16_646 ?
Ho01 N8 2.567(4) 16_646 ?
Ho01 N10 2.458(4) 16_646 ?
Ho01 N15 2.526(4) . ?
Ho01 N17 2.557(5) . ?
Ho01 N19 2.476(4) . ?
Ho02 O8 2.361(4) . ?
Ho02 O9 2.420(4) . ?
Ho02 O10 2.360(4) . ?
Ho02 N1 2.482(5) 16_646 ?
Ho02 N3 2.557(5) 16_646 ?
Ho02 N5 2.488(5) 16_646 ?
Ho02 N11 2.551(4) . ?
Ho02 N13 2.570(5) . ?
Ho02 N14 2.471(5) . ?
S1 O5 1.428(5) . ?
S1 O6 1.397(5) . ?
S1 O7 1.442(7) . ?
S1 C58 1.767(9) . ?
S2 O2 1.445(4) . ?
S2 O3 1.389(5) . ?
S2 O4 1.431(6) . ?
S2 C59 1.789(10) . ?
S3 O10 1.417(5) . ?
S3 O11 1.406(6) . ?
S3 O12 1.423(8) . ?
S3 C60 1.804(11) . ?
F1 C58 1.317(15) . ?
F2 C58 1.320(14) . ?
F3 C58 1.282(13) . ?
F4 C59 1.333(14) . ?
F5 C59 1.344(13) . ?
F6 C59 1.293(12) . ?
F7 C60 1.277(12) . ?
F8 C60 1.302(10) . ?
F9 C60 1.293(12) . ?
O1 H1A 0.8672 . ?
O1 H1B 0.8639 . ?
O8 H8A 0.8966 . ?
O8 H8B 0.8958 . ?
O9 H9A 0.8614 . ?
O9 H9B 0.8630 . ?
N1 N2 1.365(8) . ?
N1 C45 1.336(9) . ?
N01C N14 1.352(7) . ?
N01C C25 1.399(8) . ?
N01C C26 1.362(9) . ?
N2 C42 1.409(9) . ?
N2 C43 1.385(9) . ?
N3 C38 1.343(7) . ?
N3 C42 1.350(7) . ?
N4 N5 1.355(6) . ?
N4 C37 1.352(7) . ?
N4 C38 1.412(7) . ?
N5 C36 1.309(7) . ?
N6 N7 1.365(6) . ?
N6 C1 1.301(7) . ?
N7 C3 1.351(6) . ?
N7 C4 1.409(7) . ?
N8 C4 1.357(6) . ?
N8 C8 1.352(6) . ?
N9 N10 1.368(6) . ?
N9 C8 1.398(6) . ?
N9 C9 1.367(6) . ?
N10 C11 1.322(6) . ?
N11 N12 1.364(6) . ?
N11 C19 1.296(7) . ?
N12 C20 1.345(7) . ?
N12 C21 1.414(7) . ?
N13 C21 1.346(7) . ?
N13 C25 1.326(8) . ?
N14 C28 1.317(8) . ?
N15 N16 1.361(6) . ?
N15 C47 1.318(6) . ?
N16 C48 1.337(6) . ?
N16 C49 1.421(6) . ?
N17 C49 1.320(7) . ?
N17 C53 1.357(7) . ?
N18 N19 1.361(7) . ?
N18 C53 1.409(8) . ?
N18 C55 1.369(7) . ?
N19 C57 1.336(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.334(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.419(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.356(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.344(7) . ?
C10 C11 1.397(7) . ?
C10 C12 1.474(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(7) . ?
C12 C17 1.379(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.399(7) . ?
C14 C15 1.393(7) . ?
C14 C54 1.487(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(7) . ?
C16 C17 1.404(7) . ?
C16 C29 1.479(7) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C19 C54 1.402(7) . ?
C20 H20 0.9300 . ?
C20 C54 1.355(8) . ?
C21 C22 1.386(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.404(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.330(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.404(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.348(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.342(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.418(7) . ?
C29 C34 1.405(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.371(7) . ?
C31 C32 1.412(7) . ?
C31 C35 1.473(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.411(7) . ?
C33 C34 1.387(7) . ?
C33 C46 1.470(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.407(8) . ?
C35 C37 1.351(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.334(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.395(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.328(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.351(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.406(7) . ?
C46 C48 1.360(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.384(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.406(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.332(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.343(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.321(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.390(9) . ?
C57 H57 0.9300 . ?
S4 O13 1.555(14) . ?
S4 O14 1.318(12) . ?
S4 O15 1.341(7) . ?
S4 C61 1.739(12) . ?
F10 C61 1.287(14) . ?
F11 C61 1.435(16) . ?
F12 C61 1.310(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho01 N6 142.15(16) . 16_646 ?
O1 Ho01 N8 118.36(16) . 16_646 ?
O1 Ho01 N10 73.26(14) . 16_646 ?
O1 Ho01 N15 139.95(15) . . ?
O1 Ho01 N17 121.30(17) . . ?
O1 Ho01 N19 75.20(16) . . ?
O2 Ho01 O1 69.40(17) . . ?
O2 Ho01 N6 142.05(16) . 16_646 ?
O2 Ho01 N8 129.19(13) . 16_646 ?
O2 Ho01 N10 75.46(14) . 16_646 ?
O2 Ho01 N15 75.84(14) . . ?
O2 Ho01 N17 71.92(14) . . ?
O2 Ho01 N19 91.19(15) . . ?
O5 Ho01 O1 69.95(18) . . ?
O5 Ho01 O2 139.32(15) . . ?
O5 Ho01 N6 75.59(16) . 16_646 ?
O5 Ho01 N8 73.47(15) . 16_646 ?
O5 Ho01 N10 94.35(15) . 16_646 ?
O5 Ho01 N15 141.88(15) . . ?
O5 Ho01 N17 130.95(15) . . ?
O5 Ho01 N19 77.10(17) . . ?
N6 Ho01 N8 63.76(14) 16_646 16_646 ?
N6 Ho01 N15 77.84(14) 16_646 . ?
N6 Ho01 N17 71.84(15) 16_646 . ?
N10 Ho01 N6 125.43(14) 16_646 16_646 ?
N10 Ho01 N8 61.98(12) 16_646 16_646 ?
N10 Ho01 N15 79.39(14) 16_646 . ?
N10 Ho01 N17 134.47(14) 16_646 . ?
N10 Ho01 N19 148.36(15) 16_646 . ?
N15 Ho01 N8 70.44(15) . 16_646 ?
N15 Ho01 N17 62.53(14) . . ?
N17 Ho01 N8 120.23(14) . 16_646 ?
N19 Ho01 N6 82.41(15) . 16_646 ?
N19 Ho01 N8 139.45(15) . 16_646 ?
N19 Ho01 N15 125.61(16) . . ?
N19 Ho01 N17 63.22(16) . . ?
O8 Ho02 O9 70.81(18) . . ?
O8 Ho02 N1 75.2(2) . 16_646 ?
O8 Ho02 N3 72.70(16) . 16_646 ?
O8 Ho02 N5 86.56(17) . 16_646 ?
O8 Ho02 N11 140.11(16) . . ?
O8 Ho02 N13 133.71(18) . . ?
O8 Ho02 N14 78.88(18) . . ?
O9 Ho02 N1 139.32(18) . 16_646 ?
O9 Ho02 N3 123.76(15) . 16_646 ?
O9 Ho02 N5 73.51(14) . 16_646 ?
O9 Ho02 N11 141.38(16) . . ?
O9 Ho02 N13 117.09(16) . . ?
O9 Ho02 N14 73.32(17) . . ?
O10 Ho02 O8 140.75(17) . . ?
O10 Ho02 O9 70.02(16) . . ?
O10 Ho02 N1 140.92(18) . 16_646 ?
O10 Ho02 N3 129.88(16) . 16_646 ?
O10 Ho02 N5 80.32(15) . 16_646 ?
O10 Ho02 N11 75.36(16) . . ?
O10 Ho02 N13 69.17(16) . . ?
O10 Ho02 N14 92.15(18) . . ?
N1 Ho02 N3 63.36(17) 16_646 16_646 ?
N1 Ho02 N5 126.22(17) 16_646 16_646 ?
N1 Ho02 N11 79.21(18) 16_646 . ?
N1 Ho02 N13 72.99(18) 16_646 . ?
N3 Ho02 N13 119.10(15) 16_646 . ?
N5 Ho02 N3 62.95(14) 16_646 16_646 ?
N5 Ho02 N11 84.47(15) 16_646 . ?
N5 Ho02 N13 139.62(15) 16_646 . ?
N11 Ho02 N3 68.60(14) . 16_646 ?
N11 Ho02 N13 63.07(15) . . ?
N14 Ho02 N1 78.9(2) . 16_646 ?
N14 Ho02 N3 137.13(17) . 16_646 ?
N14 Ho02 N5 146.58(17) . 16_646 ?
N14 Ho02 N11 125.30(17) . . ?
N14 Ho02 N13 62.73(17) . . ?
O5 S1 O7 113.2(4) . . ?
O5 S1 C58 102.7(5) . . ?
O6 S1 O5 116.0(4) . . ?
O6 S1 O7 114.5(5) . . ?
O6 S1 C58 104.0(5) . . ?
O7 S1 C58 104.3(6) . . ?
O2 S2 C59 102.3(5) . . ?
O3 S2 O2 116.6(3) . . ?
O3 S2 O4 112.2(4) . . ?
O3 S2 C59 106.6(5) . . ?
O4 S2 O2 113.3(3) . . ?
O4 S2 C59 104.4(6) . . ?
O10 S3 O12 115.1(5) . . ?
O10 S3 C60 102.8(4) . . ?
O11 S3 O10 110.3(4) . . ?
O11 S3 O12 122.2(6) . . ?
O11 S3 C60 102.4(5) . . ?
O12 S3 C60 100.6(6) . . ?
Ho01 O1 H1A 110.0 . . ?
Ho01 O1 H1B 110.5 . . ?
H1A O1 H1B 103.9 . . ?
S2 O2 Ho01 154.0(3) . . ?
S1 O5 Ho01 162.2(3) . . ?
Ho02 O8 H8A 111.6 . . ?
Ho02 O8 H8B 111.3 . . ?
H8A O8 H8B 102.3 . . ?
Ho02 O9 H9A 110.3 . . ?
Ho02 O9 H9B 109.8 . . ?
H9A O9 H9B 104.0 . . ?
S3 O10 Ho02 171.7(3) . . ?
N2 N1 Ho02 120.0(4) . 15_566 ?
C45 N1 Ho02 134.7(5) . 15_566 ?
C45 N1 N2 105.2(6) . . ?
N14 N01C C25 120.1(5) . . ?
N14 N01C C26 110.0(6) . . ?
C26 N01C C25 129.9(7) . . ?
N1 N2 C42 121.0(5) . . ?
N1 N2 C43 111.2(6) . . ?
C43 N2 C42 127.8(7) . . ?
C38 N3 Ho02 122.4(4) . 15_566 ?
C38 N3 C42 115.4(5) . . ?
C42 N3 Ho02 121.7(4) . 15_566 ?
N5 N4 C38 120.7(4) . . ?
C37 N4 N5 110.5(4) . . ?
C37 N4 C38 128.8(5) . . ?
N4 N5 Ho02 120.5(3) . 15_566 ?
C36 N5 Ho02 134.5(4) . 15_566 ?
C36 N5 N4 104.8(4) . . ?
N7 N6 Ho01 119.9(3) . 15_566 ?
C1 N6 Ho01 134.3(4) . 15_566 ?
C1 N6 N7 104.9(5) . . ?
N6 N7 C4 120.4(4) . . ?
C3 N7 N6 111.7(5) . . ?
C3 N7 C4 128.0(5) . . ?
C4 N8 Ho01 120.6(3) . 15_566 ?
C8 N8 Ho01 122.8(3) . 15_566 ?
C8 N8 C4 116.6(4) . . ?
N10 N9 C8 118.7(4) . . ?
C9 N9 N10 110.1(4) . . ?
C9 N9 C8 130.7(4) . . ?
N9 N10 Ho01 123.3(3) . 15_566 ?
C11 N10 Ho01 132.4(4) . 15_566 ?
C11 N10 N9 104.2(4) . . ?
N12 N11 Ho02 119.1(3) . . ?
C19 N11 Ho02 136.7(4) . . ?
C19 N11 N12 104.1(4) . . ?
N11 N12 C21 120.6(5) . . ?
C20 N12 N11 110.9(5) . . ?
C20 N12 C21 128.5(5) . . ?
C21 N13 Ho02 121.8(4) . . ?
C25 N13 Ho02 120.8(4) . . ?
C25 N13 C21 116.8(5) . . ?
N01C N14 Ho02 120.6(4) . . ?
C28 N14 Ho02 134.1(5) . . ?
C28 N14 N01C 104.9(6) . . ?
N16 N15 Ho01 120.5(3) . . ?
C47 N15 Ho01 134.4(4) . . ?
C47 N15 N16 104.4(4) . . ?
N15 N16 C49 118.9(4) . . ?
C48 N16 N15 111.0(4) . . ?
C48 N16 C49 129.7(5) . . ?
C49 N17 Ho01 122.9(3) . . ?
C49 N17 C53 115.4(5) . . ?
C53 N17 Ho01 121.6(4) . . ?
N19 N18 C53 120.2(4) . . ?
N19 N18 C55 109.5(6) . . ?
C55 N18 C53 130.3(6) . . ?
N18 N19 Ho01 120.7(3) . . ?
C57 N19 Ho01 132.8(5) . . ?
C57 N19 N18 105.4(5) . . ?
N6 C1 H1 124.4 . . ?
N6 C1 C2 111.2(6) . . ?
C2 C1 H1 124.4 . . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.7(5) . . ?
C3 C2 H2 126.6 . . ?
N7 C3 C2 105.6(5) . . ?
N7 C3 H3 127.2 . . ?
C2 C3 H3 127.2 . . ?
N7 C4 C5 122.0(5) . . ?
N8 C4 N7 114.8(5) . . ?
N8 C4 C5 123.3(5) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 C4 117.3(6) . . ?
C6 C5 H5 121.3 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.7(5) . . ?
C8 C7 H7 121.2 . . ?
N8 C8 N9 113.2(4) . . ?
N8 C8 C7 124.0(5) . . ?
C7 C8 N9 122.7(5) . . ?
N9 C9 H9 125.7 . . ?
C10 C9 N9 108.6(5) . . ?
C10 C9 H9 125.7 . . ?
C9 C10 C11 104.1(4) . . ?
C9 C10 C12 131.0(5) . . ?
C11 C10 C12 124.7(5) . . ?
N10 C11 C10 112.9(5) . . ?
N10 C11 H11 123.5 . . ?
C10 C11 H11 123.5 . . ?
C13 C12 C10 121.5(5) . . ?
C17 C12 C10 119.4(5) . . ?
C17 C12 C13 119.0(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C54 119.6(5) . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 C54 121.3(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 117.8(5) . . ?
C15 C16 C29 121.7(4) . . ?
C17 C16 C29 120.4(5) . . ?
C12 C17 C16 122.0(5) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
N11 C19 H19 123.3 . . ?
N11 C19 C54 113.5(5) . . ?
C54 C19 H19 123.3 . . ?
N12 C20 H20 125.9 . . ?
N12 C20 C54 108.3(5) . . ?
C54 C20 H20 125.9 . . ?
N13 C21 N12 114.8(5) . . ?
N13 C21 C22 124.1(6) . . ?
C22 C21 N12 121.0(6) . . ?
C21 C22 H22 121.9 . . ?
C21 C22 C23 116.1(6) . . ?
C23 C22 H22 121.9 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(7) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.3(7) . . ?
C25 C24 H24 120.9 . . ?
N01C C25 C24 122.2(6) . . ?
N13 C25 N01C 114.5(6) . . ?
N13 C25 C24 123.3(6) . . ?
N01C C26 H26 126.8 . . ?
C27 C26 N01C 106.4(7) . . ?
C27 C26 H26 126.8 . . ?
C26 C27 H27 126.7 . . ?
C28 C27 C26 106.6(7) . . ?
C28 C27 H27 126.7 . . ?
N14 C28 C27 112.0(7) . . ?
N14 C28 H28 124.0 . . ?
C27 C28 H28 124.0 . . ?
C30 C29 C16 119.5(4) . . ?
C34 C29 C16 122.7(5) . . ?
C34 C29 C30 117.7(5) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 C29 123.0(4) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C32 118.3(5) . . ?
C30 C31 C35 120.1(5) . . ?
C32 C31 C35 121.6(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C46 118.7(5) . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 C46 120.8(5) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(5) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C31 129.6(5) . . ?
C37 C35 C31 127.2(5) . . ?
C37 C35 C36 103.3(5) . . ?
N5 C36 C35 112.7(5) . . ?
N5 C36 H36 123.7 . . ?
C35 C36 H36 123.7 . . ?
N4 C37 H37 125.6 . . ?
C35 C37 N4 108.8(5) . . ?
C35 C37 H37 125.6 . . ?
N3 C38 N4 113.1(5) . . ?
C39 C38 N3 124.2(5) . . ?
C39 C38 N4 122.5(5) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.1(6) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 121.0 . . ?
C39 C40 C41 118.0(7) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 H41 120.9 . . ?
C42 C41 C40 118.2(6) . . ?
C42 C41 H41 120.9 . . ?
N3 C42 N2 113.2(6) . . ?
C41 C42 N2 121.7(6) . . ?
C41 C42 N3 125.0(6) . . ?
N2 C43 H43 128.0 . . ?
N2 C43 C44 104.1(7) . . ?
C44 C43 H43 128.0 . . ?
C43 C44 H44 125.9 . . ?
C45 C44 C43 108.1(8) . . ?
C45 C44 H44 125.9 . . ?
N1 C45 C44 111.3(8) . . ?
N1 C45 H45 124.4 . . ?
C44 C45 H45 124.4 . . ?
C47 C46 C33 127.6(5) . . ?
C48 C46 C33 129.2(5) . . ?
C48 C46 C47 103.2(4) . . ?
N15 C47 C46 112.5(5) . . ?
N15 C47 H47 123.7 . . ?
C46 C47 H47 123.7 . . ?
N16 C48 C46 108.9(5) . . ?
N16 C48 H48 125.5 . . ?
C46 C48 H48 125.5 . . ?
N17 C49 N16 115.1(5) . . ?
N17 C49 C50 125.6(5) . . ?
C50 C49 N16 119.2(5) . . ?
C49 C50 H50 122.9 . . ?
C49 C50 C51 114.3(6) . . ?
C51 C50 H50 122.9 . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 122.0(7) . . ?
C52 C51 H51 119.0 . . ?
C51 C52 H52 120.9 . . ?
C51 C52 C53 118.2(6) . . ?
C53 C52 H52 120.9 . . ?
N17 C53 N18 113.6(5) . . ?
C52 C53 N17 124.4(6) . . ?
C52 C53 N18 122.0(6) . . ?
C19 C54 C14 128.5(5) . . ?
C20 C54 C14 128.3(5) . . ?
C20 C54 C19 103.2(5) . . ?
N18 C55 H55 125.9 . . ?
C56 C55 N18 108.3(7) . . ?
C56 C55 H55 125.9 . . ?
C55 C56 H56 126.7 . . ?
C55 C56 C57 106.5(6) . . ?
C57 C56 H56 126.7 . . ?
N19 C57 C56 110.3(6) . . ?
N19 C57 H57 124.9 . . ?
C56 C57 H57 124.9 . . ?
F1 C58 S1 105.8(9) . . ?
F1 C58 F2 107.0(12) . . ?
F2 C58 S1 109.8(9) . . ?
F3 C58 S1 113.6(9) . . ?
F3 C58 F1 110.9(13) . . ?
F3 C58 F2 109.5(12) . . ?
F4 C59 S2 111.6(9) . . ?
F4 C59 F5 108.7(10) . . ?
F5 C59 S2 109.3(8) . . ?
F6 C59 S2 112.2(8) . . ?
F6 C59 F4 105.9(11) . . ?
F6 C59 F5 109.0(11) . . ?
F7 C60 S3 112.2(7) . . ?
F7 C60 F8 109.1(10) . . ?
F7 C60 F9 101.6(11) . . ?
F8 C60 S3 113.2(9) . . ?
F9 C60 S3 113.4(8) . . ?
F9 C60 F8 106.7(8) . . ?
O13 S4 C61 91.7(9) . . ?
O14 S4 O13 98.9(7) . . ?
O14 S4 O15 125.3(7) . . ?
O14 S4 C61 114.3(9) . . ?
O15 S4 O13 114.6(9) . . ?
O15 S4 C61 106.8(7) . . ?
F10 C61 S4 122.1(13) . . ?
F10 C61 F11 95.4(11) . . ?
F10 C61 F12 110.7(12) . . ?
F11 C61 S4 110.6(13) . . ?
F12 C61 S4 115.5(12) . . ?
F12 C61 F11 97.5(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho01 N6 N7 C3 -171.2(4) 15_566 . . . ?
Ho01 N6 N7 C4 9.5(6) 15_566 . . . ?
Ho01 N6 C1 C2 169.2(4) 15_566 . . . ?
Ho01 N8 C4 N7 1.5(7) 15_566 . . . ?
Ho01 N8 C4 C5 -178.5(5) 15_566 . . . ?
Ho01 N8 C8 N9 1.5(6) 15_566 . . . ?
Ho01 N8 C8 C7 178.0(5) 15_566 . . . ?
Ho01 N10 C11 C10 174.6(4) 15_566 . . . ?
Ho01 N15 N16 C48 171.4(3) . . . . ?
Ho01 N15 N16 C49 -2.4(6) . . . . ?
Ho01 N15 C47 C46 -170.1(3) . . . . ?
Ho01 N17 C49 N16 2.2(7) . . . . ?
Ho01 N17 C49 C50 -178.4(5) . . . . ?
Ho01 N17 C53 N18 -3.1(7) . . . . ?
Ho01 N17 C53 C52 176.7(6) . . . . ?
Ho01 N19 C57 C56 169.7(5) . . . . ?
Ho02 N1 N2 C42 -2.9(9) 15_566 . . . ?
Ho02 N1 N2 C43 -180.0(6) 15_566 . . . ?
Ho02 N1 C45 C44 -178.3(7) 15_566 . . . ?
Ho02 N3 C38 N4 -5.7(6) 15_566 . . . ?
Ho02 N3 C38 C39 170.0(5) 15_566 . . . ?
Ho02 N3 C42 N2 9.2(8) 15_566 . . . ?
Ho02 N3 C42 C41 -170.4(6) 15_566 . . . ?
Ho02 N5 C36 C35 -176.8(4) 15_566 . . . ?
Ho02 N11 N12 C20 -176.1(4) . . . . ?
Ho02 N11 N12 C21 2.5(7) . . . . ?
Ho02 N11 C19 C54 174.3(4) . . . . ?
Ho02 N13 C21 N12 9.9(8) . . . . ?
Ho02 N13 C21 C22 -168.9(6) . . . . ?
Ho02 N13 C25 N01C -9.6(9) . . . . ?
Ho02 N13 C25 C24 169.6(6) . . . . ?
Ho02 N14 C28 C27 174.4(6) . . . . ?
O2 S2 C59 F4 61.6(9) . . . . ?
O2 S2 C59 F5 -178.2(8) . . . . ?
O2 S2 C59 F6 -57.2(11) . . . . ?
O3 S2 O2 Ho01 -108.9(6) . . . . ?
O3 S2 C59 F4 -61.3(10) . . . . ?
O3 S2 C59 F5 58.9(10) . . . . ?
O3 S2 C59 F6 179.9(10) . . . . ?
O4 S2 O2 Ho01 23.5(7) . . . . ?
O4 S2 C59 F4 179.8(8) . . . . ?
O4 S2 C59 F5 -60.0(10) . . . . ?
O4 S2 C59 F6 61.1(11) . . . . ?
O5 S1 C58 F1 63.9(10) . . . . ?
O5 S1 C58 F2 179.0(10) . . . . ?
O5 S1 C58 F3 -58.0(12) . . . . ?
O6 S1 O5 Ho01 -117.4(10) . . . . ?
O6 S1 C58 F1 -57.4(11) . . . . ?
O6 S1 C58 F2 57.7(12) . . . . ?
O6 S1 C58 F3 -179.3(11) . . . . ?
O7 S1 O5 Ho01 18.0(12) . . . . ?
O7 S1 C58 F1 -177.8(9) . . . . ?
O7 S1 C58 F2 -62.6(11) . . . . ?
O7 S1 C58 F3 60.3(12) . . . . ?
O10 S3 C60 F7 -58.8(10) . . . . ?
O10 S3 C60 F8 177.3(7) . . . . ?
O10 S3 C60 F9 55.5(9) . . . . ?
O11 S3 C60 F7 55.7(10) . . . . ?
O11 S3 C60 F8 -68.3(9) . . . . ?
O11 S3 C60 F9 170.0(8) . . . . ?
O12 S3 C60 F7 -177.8(9) . . . . ?
O12 S3 C60 F8 58.3(9) . . . . ?
O12 S3 C60 F9 -63.5(10) . . . . ?
N1 N2 C42 N3 -4.1(10) . . . . ?
N1 N2 C42 C41 175.5(7) . . . . ?
N1 N2 C43 C44 -2.4(10) . . . . ?
N01C N14 C28 C27 1.9(10) . . . . ?
N01C C26 C27 C28 2.4(11) . . . . ?
N2 N1 C45 C44 -0.6(11) . . . . ?
N2 C43 C44 C45 2.0(12) . . . . ?
N3 C38 C39 C40 1.4(10) . . . . ?
N4 N5 C36 C35 -1.8(6) . . . . ?
N4 C38 C39 C40 176.6(6) . . . . ?
N5 N4 C37 C35 -0.6(6) . . . . ?
N5 N4 C38 N3 5.9(7) . . . . ?
N5 N4 C38 C39 -169.9(5) . . . . ?
N6 N7 C3 C2 0.4(7) . . . . ?
N6 N7 C4 N8 -7.1(8) . . . . ?
N6 N7 C4 C5 172.9(6) . . . . ?
N6 C1 C2 C3 -0.5(8) . . . . ?
N7 N6 C1 C2 0.7(7) . . . . ?
N7 C4 C5 C6 -179.5(6) . . . . ?
N8 C4 C5 C6 0.5(10) . . . . ?
N9 N10 C11 C10 -1.0(6) . . . . ?
N9 C9 C10 C11 0.0(6) . . . . ?
N9 C9 C10 C12 175.6(5) . . . . ?
N10 N9 C8 N8 0.2(7) . . . . ?
N10 N9 C8 C7 -176.3(5) . . . . ?
N10 N9 C9 C10 -0.6(6) . . . . ?
N11 N12 C20 C54 0.4(8) . . . . ?
N11 N12 C21 N13 -8.0(9) . . . . ?
N11 N12 C21 C22 170.8(6) . . . . ?
N11 C19 C54 C14 -178.3(6) . . . . ?
N11 C19 C54 C20 2.1(7) . . . . ?
N12 N11 C19 C54 -1.8(7) . . . . ?
N12 C20 C54 C14 179.0(6) . . . . ?
N12 C20 C54 C19 -1.4(7) . . . . ?
N12 C21 C22 C23 178.8(7) . . . . ?
N13 C21 C22 C23 -2.5(12) . . . . ?
N14 N01C C25 N13 0.9(10) . . . . ?
N14 N01C C25 C24 -178.4(7) . . . . ?
N14 N01C C26 C27 -1.3(10) . . . . ?
N15 N16 C48 C46 0.4(6) . . . . ?
N15 N16 C49 N17 0.1(7) . . . . ?
N15 N16 C49 C50 -179.3(6) . . . . ?
N16 N15 C47 C46 -0.6(6) . . . . ?
N16 C49 C50 C51 -178.6(6) . . . . ?
N17 C49 C50 C51 2.1(11) . . . . ?
N18 N19 C57 C56 2.1(8) . . . . ?
N18 C55 C56 C57 0.8(10) . . . . ?
N19 N18 C53 N17 -4.3(8) . . . . ?
N19 N18 C53 C52 175.8(7) . . . . ?
N19 N18 C55 C56 0.5(9) . . . . ?
C1 N6 N7 C3 -0.7(6) . . . . ?
C1 N6 N7 C4 180.0(5) . . . . ?
C1 C2 C3 N7 0.1(7) . . . . ?
C3 N7 C4 N8 173.7(6) . . . . ?
C3 N7 C4 C5 -6.3(10) . . . . ?
C4 N7 C3 C2 179.7(6) . . . . ?
C4 N8 C8 N9 -176.3(5) . . . . ?
C4 N8 C8 C7 0.1(8) . . . . ?
C4 C5 C6 C7 0.0(11) . . . . ?
C5 C6 C7 C8 -0.4(11) . . . . ?
C6 C7 C8 N8 0.4(10) . . . . ?
C6 C7 C8 N9 176.5(6) . . . . ?
C8 N8 C4 N7 179.4(5) . . . . ?
C8 N8 C4 C5 -0.6(9) . . . . ?
C8 N9 N10 Ho01 -1.9(6) . . . 15_566 ?
C8 N9 N10 C11 174.3(5) . . . . ?
C8 N9 C9 C10 -172.8(5) . . . . ?
C9 N9 N10 Ho01 -175.2(3) . . . 15_566 ?
C9 N9 N10 C11 1.0(6) . . . . ?
C9 N9 C8 N8 171.8(5) . . . . ?
C9 N9 C8 C7 -4.7(9) . . . . ?
C9 C10 C11 N10 0.7(7) . . . . ?
C9 C10 C12 C13 24.6(9) . . . . ?
C9 C10 C12 C17 -152.1(6) . . . . ?
C10 C12 C13 C14 -176.6(5) . . . . ?
C10 C12 C17 C16 176.2(5) . . . . ?
C11 C10 C12 C13 -160.6(6) . . . . ?
C11 C10 C12 C17 22.7(8) . . . . ?
C12 C10 C11 N10 -175.3(5) . . . . ?
C12 C13 C14 C15 -0.6(8) . . . . ?
C12 C13 C14 C54 178.1(5) . . . . ?
C13 C12 C17 C16 -0.6(8) . . . . ?
C13 C14 C15 C16 1.7(9) . . . . ?
C13 C14 C54 C19 -176.3(6) . . . . ?
C13 C14 C54 C20 3.2(10) . . . . ?
C14 C15 C16 C17 -2.2(8) . . . . ?
C14 C15 C16 C29 175.7(5) . . . . ?
C15 C14 C54 C19 2.4(10) . . . . ?
C15 C14 C54 C20 -178.2(6) . . . . ?
C15 C16 C17 C12 1.7(8) . . . . ?
C15 C16 C29 C30 -139.5(5) . . . . ?
C15 C16 C29 C34 37.6(7) . . . . ?
C16 C29 C30 C31 177.4(5) . . . . ?
C16 C29 C34 C33 -177.8(5) . . . . ?
C17 C12 C13 C14 0.0(8) . . . . ?
C17 C16 C29 C30 38.4(7) . . . . ?
C17 C16 C29 C34 -144.5(5) . . . . ?
C19 N11 N12 C20 0.9(7) . . . . ?
C19 N11 N12 C21 179.5(6) . . . . ?
C20 N12 C21 N13 170.3(6) . . . . ?
C20 N12 C21 C22 -10.9(11) . . . . ?
C21 N12 C20 C54 -178.0(6) . . . . ?
C21 N13 C25 N01C 178.6(6) . . . . ?
C21 N13 C25 C24 -2.1(11) . . . . ?
C21 C22 C23 C24 1.5(13) . . . . ?
C22 C23 C24 C25 -1.0(14) . . . . ?
C23 C24 C25 N01C -179.5(8) . . . . ?
C23 C24 C25 N13 1.3(13) . . . . ?
C25 N01C N14 Ho02 8.6(9) . . . . ?
C25 N01C N14 C28 -177.7(7) . . . . ?
C25 N01C C26 C27 175.7(8) . . . . ?
C25 N13 C21 N12 -178.4(6) . . . . ?
C25 N13 C21 C22 2.8(11) . . . . ?
C26 N01C N14 Ho02 -174.1(5) . . . . ?
C26 N01C N14 C28 -0.3(9) . . . . ?
C26 N01C C25 N13 -175.8(8) . . . . ?
C26 N01C C25 C24 4.9(13) . . . . ?
C26 C27 C28 N14 -2.7(12) . . . . ?
C29 C16 C17 C12 -176.3(5) . . . . ?
C29 C30 C31 C32 1.4(8) . . . . ?
C29 C30 C31 C35 -178.7(5) . . . . ?
C30 C29 C34 C33 -0.7(7) . . . . ?
C30 C31 C32 C33 -2.4(7) . . . . ?
C30 C31 C35 C36 154.6(6) . . . . ?
C30 C31 C35 C37 -25.0(8) . . . . ?
C31 C32 C33 C34 1.9(7) . . . . ?
C31 C32 C33 C46 -176.9(4) . . . . ?
C31 C35 C36 N5 -178.2(5) . . . . ?
C31 C35 C37 N4 179.2(5) . . . . ?
C32 C31 C35 C36 -25.6(8) . . . . ?
C32 C31 C35 C37 154.8(5) . . . . ?
C32 C33 C34 C29 -0.4(7) . . . . ?
C32 C33 C46 C47 33.6(8) . . . . ?
C32 C33 C46 C48 -148.9(6) . . . . ?
C33 C46 C47 N15 178.9(5) . . . . ?
C33 C46 C48 N16 -178.7(5) . . . . ?
C34 C29 C30 C31 0.2(7) . . . . ?
C34 C33 C46 C47 -145.3(5) . . . . ?
C34 C33 C46 C48 32.3(8) . . . . ?
C35 C31 C32 C33 177.7(5) . . . . ?
C36 C35 C37 N4 -0.4(6) . . . . ?
C37 N4 N5 Ho02 177.3(3) . . . 15_566 ?
C37 N4 N5 C36 1.5(6) . . . . ?
C37 N4 C38 N3 -175.1(5) . . . . ?
C37 N4 C38 C39 9.2(9) . . . . ?
C37 C35 C36 N5 1.4(6) . . . . ?
C38 N3 C42 N2 -178.0(5) . . . . ?
C38 N3 C42 C41 2.4(10) . . . . ?
C38 N4 N5 Ho02 -3.4(6) . . . 15_566 ?
C38 N4 N5 C36 -179.3(5) . . . . ?
C38 N4 C37 C35 -179.8(5) . . . . ?
C38 C39 C40 C41 0.6(11) . . . . ?
C39 C40 C41 C42 -0.9(12) . . . . ?
C40 C41 C42 N2 179.8(7) . . . . ?
C40 C41 C42 N3 -0.6(12) . . . . ?
C42 N2 C43 C44 -179.2(8) . . . . ?
C42 N3 C38 N4 -178.5(5) . . . . ?
C42 N3 C38 C39 -2.8(9) . . . . ?
C43 N2 C42 N3 172.4(8) . . . . ?
C43 N2 C42 C41 -7.9(13) . . . . ?
C43 C44 C45 N1 -0.9(13) . . . . ?
C45 N1 N2 C42 179.0(7) . . . . ?
C45 N1 N2 C43 1.9(9) . . . . ?
C46 C33 C34 C29 178.5(4) . . . . ?
C47 N15 N16 C48 0.2(6) . . . . ?
C47 N15 N16 C49 -173.6(5) . . . . ?
C47 C46 C48 N16 -0.7(6) . . . . ?
C48 N16 C49 N17 -172.4(5) . . . . ?
C48 N16 C49 C50 8.2(9) . . . . ?
C48 C46 C47 N15 0.8(6) . . . . ?
C49 N16 C48 C46 173.3(5) . . . . ?
C49 N17 C53 N18 -179.3(5) . . . . ?
C49 N17 C53 C52 0.6(10) . . . . ?
C49 C50 C51 C52 0.0(12) . . . . ?
C50 C51 C52 C53 -1.5(13) . . . . ?
C51 C52 C53 N17 1.3(12) . . . . ?
C51 C52 C53 N18 -178.9(7) . . . . ?
C53 N17 C49 N16 178.3(5) . . . . ?
C53 N17 C49 C50 -2.3(9) . . . . ?
C53 N18 N19 Ho01 10.0(7) . . . . ?
C53 N18 N19 C57 179.4(6) . . . . ?
C53 N18 C55 C56 179.3(7) . . . . ?
C54 C14 C15 C16 -177.0(5) . . . . ?
C55 N18 N19 Ho01 -171.0(5) . . . . ?
C55 N18 N19 C57 -1.6(7) . . . . ?
C55 N18 C53 N17 176.9(7) . . . . ?
C55 N18 C53 C52 -2.9(12) . . . . ?
C55 C56 C57 N19 -1.9(9) . . . . ?
C58 S1 O5 Ho01 129.9(10) . . . . ?
C59 S2 O2 Ho01 135.2(7) . . . . ?
O13 S4 C61 F10 87.9(17) . . . . ?
O13 S4 C61 F11 -161.3(13) . . . . ?
O13 S4 C61 F12 -51.8(15) . . . . ?
O14 S4 C61 F10 -171.5(15) . . . . ?
O14 S4 C61 F11 -60.7(15) . . . . ?
O14 S4 C61 F12 48.8(18) . . . . ?
O15 S4 C61 F10 -28.5(18) . . . . ?
O15 S4 C61 F11 82.3(13) . . . . ?
O15 S4 C61 F12 -168.2(13) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_sj-sm-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2413382'
loop_
_audit_author_name
_audit_author_address
'FAN YIN'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-12-25 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_sj-sm-2_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals of this giant supramolecular assembly diffract very weakly in nature, possibly due to a large amount of amorphous  solvents existing in the unit cell. Only few reflections at high angles (Theta >34.95) were observed and the data was trimmed accordingly. 
;
_vrf_PLAT342_sj-sm-2_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02456 Ang.
RESPONSE: Although the I/sigma of low angle is very high, the poor  diffraction quality of high angle due to the large unit cell volume and  small crystal size, which leads to a decrease in bonding accuracy.
;
_vrf_PLAT420_sj-sm-2_sq          
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7A      .     Please Check
RESPONSE: The presence of a large number of highly disordered solvents  and counter ions in the crystal cell can provide receptors for hydrogen bond,  but this part of the diffraction contribution had been removed by the  SQUEEZE routine in the PLATON software package.
;
# Added during the CSD deposition process: Wednesday 25 December 2024 12:01 PM
# end Validation Reply Form

_audit_creation_date             2024-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C240 H168 F48 N80 O56 S16 Sm8, 4(C4 H8 O)'
_chemical_formula_sum            'C256 H200 F48 N80 O60 S16 Sm8'
_chemical_formula_weight         7984.71
_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 0.0140 0.0070 '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'
F F 0.0580 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -2.1210 9.9050 '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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   33.1015(4)
_cell_length_b                   33.1015(4)
_cell_length_c                   52.4591(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     57479.9(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20594
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      55.4440
_cell_measurement_theta_min      2.3230
_shelx_estimated_absorpt_T_max   0.410
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.116a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            37759
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        34.949
_diffrn_reflns_theta_max         34.949
_diffrn_reflns_theta_min         2.485
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -87.64   0.38   10.00    --  -69.38-107.00 137.00   72
  2  ω   -118.00 -25.28   0.38   10.00    --  -69.38 134.00 129.00  244
  3  ω    -61.00 -30.98   0.38    2.73    --   -1.02 -57.00 -90.00   79
  4  ω      2.00  31.26   0.38    2.73    --   -1.02 -99.00-120.00   77
  5  ω     -8.00  34.18   0.38    2.73    --   -1.02 -99.00  90.00  111
  6  ω     85.00 136.68   0.38   10.00    --   67.35 125.00-180.00  136
  7  ω    -71.00 -14.76   0.38   10.00    --  -69.38  38.00-180.00  148
  8  ω   -141.00-103.00   0.38   10.00    --  -69.38 -99.00  90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7754
_reflns_number_total             9189
_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       'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.116a 64-bit (release 22-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         9189
_refine_ls_number_restraints     3007
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      0.953
_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)+(0.1949P)²+798.6821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 F10B-C60B = F1-C56 = F2-C56 = F3-C56
 1.33 with sigma of 0.02
 C56-S1
 1.75 with sigma of 0.02
 H59-H59_$5
 2.4 with sigma of 0.02
 F3-S1 \\sim S1-F2 \\sim F1-S1 \\sim S1-F2
 with sigma of 0.02
 C61-C62 \\sim C63-C64 \\sim C63-C62
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3A
Uanis(C56) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(S1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Sof(O11B)=Sof(O12B)=Sof(F10B)=Sof(C60B)=Sof(F11B)=Sof(F12B)=1-FVAR(1)
 Sof(O12A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(C60A)=Sof(O11A)=FVAR(1)
6.a Rotating group:
 O14(H14A,H14B), O7(H7A,H7B)
6.b Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C61(H61A,H61B), C64(H64A,H64B), C63(H63A,H63B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C13(H13), C20(H20), C30(H30), C19(H19), C17(H17), C1(H1),
 C15(H15), C34(H34), C55(H55), C46(H46), C32(H32), C47(H47), C36(H36), C2(H2),
 C3(H3), C7(H7), C53(H53), C37(H37), C24(H24), C54(H54), C22(H22), C5(H5),
 C6(H6), C49(H49), C23(H23), C26(H26), C40(H40), C39(H39), C51(H51), C27(H27),
 C28(H28), C50(H50), C44(H44), C59(H59), C43(H43), C41(H41)
6.d Fitted pentagon refined as free rotating group:
 C44(N6,N7,C59,C43)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.81480(2) 0.91777(2) 0.19145(2) 0.0625(5) Uani 1 1 d . U . . .
Sm2 Sm 0.39917(3) 0.86728(3) 0.11352(2) 0.0756(5) Uani 1 1 d . U . . .
S3 S 0.75456(16) 0.88671(14) 0.25004(11) 0.0937(15) Uani 1 1 d . U . . .
S2 S 0.40416(18) 0.97918(16) 0.13035(12) 0.1042(17) Uani 1 1 d . U . . .
O8 O 0.7791(3) 0.8874(3) 0.2271(2) 0.080(3) Uani 1 1 d . U . . .
N5 N 0.4768(3) 0.7137(4) 0.2838(3) 0.059(3) Uani 1 1 d . U . . .
F6 F 0.4410(3) 1.0169(3) 0.1674(2) 0.117(3) Uani 1 1 d . U . . .
S4 S 0.8625(3) 0.8980(3) 0.12678(19) 0.171(3) Uani 1 1 d . U . . .
O14 O 0.8019(3) 0.8477(3) 0.1824(2) 0.087(3) Uani 1 1 d . U . . .
H14A H 0.782638 0.831431 0.189487 0.130 Uiso 1 1 d R U . . .
H14B H 0.815111 0.831468 0.171010 0.130 Uiso 1 1 d R U . . .
N17 N 0.6593(4) 0.8928(4) 0.3242(3) 0.070(3) Uani 1 1 d . U . . .
N18 N 0.6908(4) 0.9231(4) 0.3573(3) 0.075(3) Uani 1 1 d . U . . .
O13 O 0.8416(4) 0.8999(4) 0.1503(3) 0.112(3) Uani 1 1 d . U . . .
N4 N 0.4876(4) 0.6994(4) 0.2598(3) 0.064(3) Uani 1 1 d . U . . .
N3 N 0.4401(4) 0.6499(3) 0.2663(2) 0.062(3) Uani 1 1 d . U . . .
N16 N 0.6310(4) 0.8792(4) 0.3404(3) 0.071(3) Uani 1 1 d . U . . .
N10 N 0.4719(4) 0.8805(4) 0.1293(3) 0.076(3) Uani 1 1 d . U . . .
N13 N 0.7910(4) 0.9718(4) 0.1583(3) 0.072(3) Uani 1 1 d . U . . .
N12 N 0.7273(4) 0.9433(4) 0.1604(3) 0.066(3) Uani 1 1 d . U . . .
N2 N 0.3905(4) 0.6012(4) 0.2742(3) 0.071(3) Uani 1 1 d . U . . .
C18 C 0.6164(5) 0.8570(4) 0.3004(4) 0.064(3) Uani 1 1 d . U . . .
N1 N 0.3824(4) 0.6198(4) 0.2968(3) 0.074(3) Uani 1 1 d . U . . .
O4 O 0.4052(4) 0.9389(4) 0.1232(3) 0.107(3) Uani 1 1 d . U . . .
C12 C 0.5519(4) 0.7883(4) 0.2604(3) 0.062(3) Uani 1 1 d . U . . .
N9 N 0.4966(4) 0.9033(4) 0.1146(3) 0.085(3) Uani 1 1 d . U . . .
C29 C 0.5895(5) 0.8570(4) 0.2080(3) 0.065(3) Uani 1 1 d . U . . .
N15 N 0.8639(4) 0.9742(4) 0.1796(3) 0.074(3) Uani 1 1 d . U . . .
C11 C 0.4974(4) 0.7472(4) 0.2863(3) 0.058(3) Uani 1 1 d . U . . .
H11 H 0.496004 0.764311 0.300857 0.070 Uiso 1 1 calc R U . . .
N14 N 0.8549(4) 0.9995(4) 0.1604(3) 0.079(3) Uani 1 1 d . U . . .
O7 O 0.3316(3) 0.8970(4) 0.1137(2) 0.108(4) Uani 1 1 d . U . . .
H7A H 0.324615 0.924302 0.116785 0.162 Uiso 1 1 d R U . . .
H7B H 0.306703 0.883927 0.110709 0.162 Uiso 1 1 d R U . . .
N19 N 0.7206(5) 0.9536(5) 0.3925(3) 0.099(4) Uani 1 1 d . U . . .
C16 C 0.5964(4) 0.8391(4) 0.2788(3) 0.061(3) Uani 1 1 d . U . . .
C9 C 0.5145(4) 0.7233(5) 0.2485(3) 0.060(3) Uani 1 1 d . U . . .
H9 H 0.526097 0.719007 0.232157 0.073 Uiso 1 1 calc R U . . .
C13 C 0.5569(4) 0.8046(4) 0.2357(3) 0.060(3) Uani 1 1 d . U . . .
H13 H 0.543602 0.793348 0.221359 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6508(5) 0.8806(5) 0.3001(4) 0.069(3) Uani 1 1 d . U . . .
H20 H 0.666071 0.887181 0.285290 0.083 Uiso 1 1 calc R U . . .
C30 C 0.5585(5) 0.8633(4) 0.1910(3) 0.065(3) Uani 1 1 d . U . . .
H30 H 0.532229 0.853596 0.195041 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6905(5) 0.9176(5) 0.3324(4) 0.074(3) Uani 1 1 d . U . . .
O9 O 0.7151(4) 0.8717(4) 0.2471(3) 0.124(4) Uani 1 1 d . U . . .
C14 C 0.5830(4) 0.8388(4) 0.2334(3) 0.061(3) Uani 1 1 d . U . . .
C19 C 0.6059(5) 0.8573(4) 0.3265(3) 0.064(3) Uani 1 1 d . U . . .
H19 H 0.583307 0.843204 0.333336 0.077 Uiso 1 1 calc R U . . .
N11 N 0.7428(4) 0.9167(4) 0.1768(3) 0.068(3) Uani 1 1 d . U . . .
C17 C 0.5701(4) 0.8049(4) 0.2824(3) 0.061(3) Uani 1 1 d . U . . .
H17 H 0.565260 0.793985 0.298860 0.073 Uiso 1 1 calc R U . . .
O15 O 0.4609(4) 0.8664(4) 0.2271(3) 0.127(4) Uani 1 1 d . U . . .
F7 F 0.7792(4) 0.8185(4) 0.2623(3) 0.163(5) Uani 1 1 d . U . . .
C31 C 0.5646(5) 0.8833(5) 0.1680(3) 0.066(3) Uani 1 1 d . U . . .
C1 C 0.3524(5) 0.5989(5) 0.3075(4) 0.074(4) Uani 1 1 d . U . . .
H1 H 0.340136 0.605421 0.323376 0.089 Uiso 1 1 calc R U . . .
C15 C 0.6011(4) 0.8537(5) 0.2550(3) 0.065(3) Uani 1 1 d . U . . .
H15 H 0.618540 0.876271 0.252949 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5227(4) 0.7549(4) 0.2643(3) 0.061(3) Uani 1 1 d . U . . .
C34 C 0.6274(4) 0.8720(4) 0.2021(3) 0.065(3) Uani 1 1 d . U . . .
H34 H 0.648835 0.868819 0.213950 0.078 Uiso 1 1 calc R U . . .
C35 C 0.5318(5) 0.8895(5) 0.1488(3) 0.070(3) Uani 1 1 d . U . . .
C8 C 0.4675(5) 0.6642(5) 0.2507(4) 0.068(3) Uani 1 1 d . U . . .
C45 C 0.6755(4) 0.9077(4) 0.1738(3) 0.063(3) Uani 1 1 d . U . . .
C48 C 0.7528(5) 0.9717(5) 0.1494(4) 0.077(3) Uani 1 1 d . U . . .
N8 N 0.4478(5) 0.9018(5) 0.0828(3) 0.107(3) Uani 1 1 d . U . . .
C55 C 0.9019(4) 0.9801(5) 0.1856(3) 0.072(4) Uani 1 1 d . U . . .
H55 H 0.916577 0.966094 0.198427 0.087 Uiso 1 1 calc R U . . .
C33 C 0.6347(5) 0.8910(5) 0.1797(4) 0.067(3) Uani 1 1 d . U . . .
C46 C 0.6875(4) 0.9385(5) 0.1578(3) 0.068(3) Uani 1 1 d . U . . .
H46 H 0.670373 0.953601 0.146806 0.082 Uiso 1 1 calc R U . . .
C25 C 0.7207(6) 0.9482(6) 0.3662(4) 0.086(4) Uani 1 1 d . U . . .
C32 C 0.6023(5) 0.8977(4) 0.1623(3) 0.069(3) Uani 1 1 d . U . . .
H32 H 0.606802 0.912032 0.146893 0.083 Uiso 1 1 calc R U . . .
C47 C 0.7116(5) 0.8951(5) 0.1853(3) 0.069(4) Uani 1 1 d . U . . .
H47 H 0.713482 0.873916 0.197420 0.083 Uiso 1 1 calc R U . . .
C36 C 0.5343(5) 0.9072(5) 0.1265(4) 0.083(3) Uani 1 1 d . U . . .
H36 H 0.557410 0.920224 0.119680 0.099 Uiso 1 1 calc R U . . .
C2 C 0.3418(5) 0.5674(5) 0.2929(4) 0.083(4) Uani 1 1 d . U . . .
H2 H 0.321409 0.548170 0.296651 0.100 Uiso 1 1 calc R U . . .
C3 C 0.3655(5) 0.5680(5) 0.2719(4) 0.088(4) Uani 1 1 d . U . . .
H3 H 0.365052 0.549191 0.258207 0.105 Uiso 1 1 calc R U . . .
C7 C 0.4776(5) 0.6485(5) 0.2275(4) 0.074(3) Uani 1 1 d . U . . .
H7 H 0.498588 0.659459 0.217264 0.089 Uiso 1 1 calc R U . . .
C53 C 0.8871(5) 1.0227(5) 0.1540(4) 0.079(4) Uani 1 1 d . U . . .
H53 H 0.887724 1.042932 0.141197 0.094 Uiso 1 1 calc R U . . .
C37 C 0.4924(5) 0.8724(5) 0.1497(4) 0.074(4) Uani 1 1 d . U . . .
H37 H 0.482307 0.856923 0.163555 0.089 Uiso 1 1 calc R U . . .
C52 C 0.8157(5) 0.9990(5) 0.1480(4) 0.078(3) Uani 1 1 d . U . . .
C4 C 0.4186(5) 0.6152(5) 0.2567(4) 0.072(3) Uani 1 1 d . U . . .
C24 C 0.7484(6) 0.9665(5) 0.3507(4) 0.087(4) Uani 1 1 d . U . . .
H24 H 0.768908 0.983209 0.357753 0.105 Uiso 1 1 calc R U . . .
F8 F 0.7576(5) 0.8529(4) 0.2930(3) 0.160(4) Uani 1 1 d . U . . .
C54 C 0.9178(5) 1.0119(5) 0.1690(4) 0.083(4) Uani 1 1 d . U . . .
H54 H 0.944438 1.022662 0.168976 0.099 Uiso 1 1 calc R U . . .
O10 O 0.7564(5) 0.9255(5) 0.2637(3) 0.143(5) Uani 1 1 d . U . . .
N20 N 0.6900(5) 0.9371(5) 0.4070(3) 0.099(4) Uani 1 1 d . U . . .
C22 C 0.7164(5) 0.9362(5) 0.3153(4) 0.082(4) Uani 1 1 d . U . . .
H22 H 0.714192 0.932663 0.297387 0.098 Uiso 1 1 calc R U . . .
C38 C 0.4862(6) 0.9150(7) 0.0901(4) 0.106(4) Uani 1 1 d . U . . .
C62 C 0.4704(6) 0.9176(6) 0.2588(4) 0.125(5) Uani 1 1 d D U . . .
H62A H 0.489557 0.939800 0.262526 0.150 Uiso 1 1 calc R U . . .
H62B H 0.443528 0.924415 0.265851 0.150 Uiso 1 1 calc R U . . .
C5 C 0.4256(5) 0.6001(5) 0.2346(4) 0.080(4) Uani 1 1 d . U . . .
H5 H 0.410128 0.577935 0.228421 0.096 Uiso 1 1 calc R U . . .
C6 C 0.4559(5) 0.6167(5) 0.2201(4) 0.084(4) Uani 1 1 d . U . . .
H6 H 0.461680 0.604869 0.204035 0.101 Uiso 1 1 calc R U . . .
F5 F 0.4738(5) 0.9694(4) 0.1512(4) 0.178(5) Uani 1 1 d . U . . .
C61 C 0.4683(6) 0.9085(6) 0.2305(5) 0.116(5) Uani 1 1 d D U . . .
H61A H 0.446293 0.924419 0.222536 0.139 Uiso 1 1 calc R U . . .
H61B H 0.494067 0.916132 0.222163 0.139 Uiso 1 1 calc R U . . .
C57 C 0.4359(8) 0.9827(8) 0.1568(5) 0.123(5) Uani 1 1 d . U . . .
C49 C 0.7400(5) 0.9991(5) 0.1318(4) 0.090(4) Uani 1 1 d . U . . .
H49 H 0.713549 0.997180 0.124869 0.108 Uiso 1 1 calc R U . . .
O5 O 0.4214(6) 1.0066(5) 0.1130(4) 0.157(5) Uani 1 1 d . U . . .
F9 F 0.8144(5) 0.8665(5) 0.2764(3) 0.183(5) Uani 1 1 d . U . . .
C23 C 0.7466(5) 0.9610(5) 0.3265(4) 0.083(4) Uani 1 1 d . U . . .
H23 H 0.765851 0.973854 0.315781 0.099 Uiso 1 1 calc R U . . .
C64 C 0.4638(6) 0.8493(6) 0.2518(5) 0.121(5) Uani 1 1 d D U . . .
H64A H 0.478598 0.823335 0.250962 0.145 Uiso 1 1 calc R U . . .
H64B H 0.436388 0.843904 0.258570 0.145 Uiso 1 1 calc R U . . .
C63 C 0.4855(5) 0.8780(5) 0.2689(4) 0.112(5) Uani 1 1 d D U . . .
H63A H 0.515163 0.875494 0.267097 0.134 Uiso 1 1 calc R U . . .
H63B H 0.477873 0.873987 0.286961 0.134 Uiso 1 1 calc R U . . .
C26 C 0.7504(7) 0.9679(6) 0.4072(4) 0.111(4) Uani 1 1 d . U . . .
H26 H 0.775500 0.978166 0.401350 0.134 Uiso 1 1 calc R U . . .
C40 C 0.4992(6) 0.9527(7) 0.0522(4) 0.120(5) Uani 1 1 d . U . . .
H40 H 0.514126 0.972439 0.043024 0.144 Uiso 1 1 calc R U . . .
C58 C 0.7775(8) 0.8564(8) 0.2711(5) 0.122(5) Uani 1 1 d . U . . .
C42 C 0.4395(7) 0.9100(8) 0.0579(4) 0.125(4) Uani 1 1 d . U . . .
C39 C 0.5114(6) 0.9398(7) 0.0754(4) 0.116(4) Uani 1 1 d . U . . .
H39 H 0.537049 0.947719 0.081811 0.139 Uiso 1 1 calc R U . . .
O12A O 0.8958(9) 0.8725(10) 0.1218(7) 0.154(7) Uani 0.636(14) 1 d . U P A 1
C51 C 0.8054(5) 1.0288(6) 0.1333(4) 0.098(4) Uani 1 1 d . U . . .
H51 H 0.824302 1.049241 0.128835 0.117 Uiso 1 1 calc R U . . .
F4 F 0.4327(5) 0.9539(4) 0.1733(3) 0.170(5) Uani 1 1 d . U . . .
C27 C 0.7386(7) 0.9651(7) 0.4316(5) 0.123(5) Uani 1 1 d . U . . .
H27 H 0.753463 0.973279 0.446194 0.148 Uiso 1 1 calc R U . . .
F10A F 0.8091(8) 0.8543(10) 0.1114(6) 0.186(6) Uani 0.636(14) 1 d . U P A 1
C28 C 0.7009(7) 0.9482(7) 0.4312(5) 0.114(5) Uani 1 1 d . U . . .
H28 H 0.684396 0.944557 0.445872 0.137 Uiso 1 1 calc R U . . .
O11B O 0.8984(16) 0.9286(17) 0.1232(11) 0.159(8) Uani 0.364(14) 1 d . U P A 2
C50 C 0.7656(5) 1.0299(6) 0.1241(4) 0.105(4) Uani 1 1 d . U . . .
H50 H 0.756558 1.050807 0.113031 0.126 Uiso 1 1 calc R U . . .
C44 C 0.3426(4) 0.8612(5) 0.0551(3) 0.142(5) Uani 1 1 d G U . . .
H44 H 0.322953 0.841767 0.059999 0.170 Uiso 1 1 calc R U . . .
N6 N 0.3801(4) 0.8684(4) 0.0674(2) 0.133(4) Uani 1 1 d G U . . .
N7 N 0.4003(4) 0.8998(5) 0.0541(2) 0.142(4) Uani 1 1 d G U . . .
C59 C 0.3752(5) 0.9120(4) 0.03352(15) 0.155(5) Uani 1 1 d G U . . .
H59 H 0.381284 0.932553 0.021453 0.186 Uiso 1 1 calc DR U . . .
C43 C 0.3396(5) 0.8882(6) 0.0341(3) 0.162(6) Uani 1 1 d G U . . .
H43 H 0.317600 0.889956 0.022549 0.194 Uiso 1 1 calc R U . . .
F11A F 0.8402(11) 0.8891(10) 0.0790(6) 0.186(7) Uani 0.636(14) 1 d . U P A 1
C41 C 0.4604(7) 0.9342(7) 0.0411(4) 0.131(4) Uani 1 1 d . U . . .
H41 H 0.451640 0.938955 0.024094 0.157 Uiso 1 1 calc R U . . .
O6 O 0.3661(4) 0.9873(5) 0.1401(3) 0.142(5) Uani 1 1 d . U . . .
F12A F 0.7911(9) 0.9144(9) 0.1072(6) 0.186(7) Uani 0.636(14) 1 d . U P A 1
C60A C 0.8221(19) 0.890(2) 0.1088(11) 0.161(5) Uani 0.636(14) 1 d . U P A 1
O11A O 0.8719(10) 0.9459(9) 0.1165(6) 0.160(6) Uani 0.636(14) 1 d . U P A 1
O12B O 0.8819(17) 0.8544(18) 0.1286(12) 0.159(9) Uani 0.364(14) 1 d . U P A 2
C56 C 0.3588(10) 0.7355(9) 0.1290(6) 0.284(7) Uani 1 1 d D U . . .
F1 F 0.3303(11) 0.7080(8) 0.1250(7) 0.352(9) Uani 1 1 d D U . . .
F3 F 0.3527(10) 0.7559(11) 0.1501(4) 0.336(9) Uani 1 1 d D U . . .
F2 F 0.3896(9) 0.7249(10) 0.1154(7) 0.364(10) Uani 1 1 d D U . . .
S1 S 0.3398(6) 0.7721(6) 0.1077(4) 0.310(6) Uani 1 1 d D U . . .
O2 O 0.3362(12) 0.7545(12) 0.0805(8) 0.328(9) Uani 1 1 d . U . . .
O3 O 0.2941(13) 0.7802(12) 0.1115(8) 0.326(9) Uani 1 1 d . U . . .
O1 O 0.3507(5) 0.8133(6) 0.1094(4) 0.169(5) Uani 1 1 d . U . . .
F10B F 0.8177(17) 0.8840(18) 0.0916(13) 0.183(8) Uani 0.364(14) 1 d D U P A 2
C60B C 0.842(3) 0.912(3) 0.101(2) 0.161(6) Uani 0.364(14) 1 d D U P A 2
F11B F 0.8687(15) 0.9117(16) 0.0839(10) 0.183(7) Uani 0.364(14) 1 d . U P A 2
F12B F 0.8178(15) 0.9423(15) 0.1030(9) 0.177(7) Uani 0.364(14) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O8 2.428(11) . ?
Sm1 N5 2.531(12) 16_655 ?
Sm1 O14 2.405(10) . ?
Sm1 O13 2.408(15) . ?
Sm1 N3 2.612(13) 16_655 ?
Sm1 N13 2.619(13) . ?
Sm1 N1 2.537(13) 16_655 ?
Sm1 N15 2.552(12) . ?
Sm1 N11 2.503(12) . ?
Sm2 N18 2.582(14) 15_465 ?
Sm2 N16 2.506(15) 15_465 ?
Sm2 N10 2.582(13) . ?
Sm2 O4 2.432(13) . ?
Sm2 O7 2.443(12) . ?
Sm2 N8 2.547(15) . ?
Sm2 N20 2.518(17) 15_465 ?
Sm2 N6 2.499(12) . ?
Sm2 O1 2.410(17) . ?
S3 O8 1.454(12) . ?
S3 O9 1.407(14) . ?
S3 O10 1.473(16) . ?
S3 C58 1.67(3) . ?
S2 O4 1.386(13) . ?
S2 C57 1.74(3) . ?
S2 O5 1.407(17) . ?
S2 O6 1.387(15) . ?
N5 N4 1.391(16) . ?
N5 C11 1.307(17) . ?
F6 C57 1.27(3) . ?
S4 O13 1.416(15) . ?
S4 O12A 1.41(3) . ?
S4 O11B 1.57(5) . ?
S4 C60A 1.66(6) . ?
S4 O11A 1.71(3) . ?
S4 O12B 1.58(5) . ?
S4 C60B 1.58(10) . ?
O14 H14A 0.9150 . ?
O14 H14B 0.9147 . ?
N17 N16 1.346(17) . ?
N17 C20 1.36(2) . ?
N17 C21 1.39(2) . ?
N18 C21 1.32(2) . ?
N18 C25 1.38(2) . ?
N4 C9 1.330(18) . ?
N4 C8 1.42(2) . ?
N3 C8 1.313(19) . ?
N3 C4 1.44(2) . ?
N16 C19 1.323(19) . ?
N10 N9 1.352(18) . ?
N10 C37 1.296(19) . ?
N13 C48 1.346(19) . ?
N13 C52 1.331(19) . ?
N12 N11 1.338(16) . ?
N12 C48 1.388(19) . ?
N12 C46 1.335(18) . ?
N2 N1 1.363(18) . ?
N2 C3 1.38(2) . ?
N2 C4 1.38(2) . ?
C18 C16 1.44(2) . ?
C18 C20 1.38(2) . ?
C18 C19 1.41(2) . ?
N1 C1 1.336(19) . ?
C12 C13 1.41(2) . ?
C12 C17 1.42(2) . ?
C12 C10 1.48(2) . ?
N9 C36 1.40(2) . ?
N9 C38 1.39(2) . ?
C29 C30 1.38(2) . ?
C29 C14 1.48(2) . ?
C29 C34 1.38(2) . ?
N15 N14 1.342(17) . ?
N15 C55 1.313(19) . ?
C11 H11 0.9500 . ?
C11 C10 1.45(2) . ?
N14 C53 1.355(19) . ?
N14 C52 1.45(2) . ?
O7 H7A 0.9456 . ?
O7 H7B 0.9456 . ?
N19 C25 1.39(2) . ?
N19 N20 1.38(2) . ?
N19 C26 1.34(2) . ?
C16 C17 1.44(2) . ?
C16 C15 1.35(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.36(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.43(2) . ?
C20 H20 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.39(2) . ?
C21 C22 1.39(2) . ?
C14 C15 1.37(2) . ?
C19 H19 0.9500 . ?
N11 C47 1.333(18) . ?
C17 H17 0.9500 . ?
O15 C61 1.43(2) . ?
O15 C64 1.42(2) . ?
F7 C58 1.34(3) . ?
C31 C35 1.50(2) . ?
C31 C32 1.37(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.34(2) . ?
C15 H15 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.35(2) . ?
C35 C36 1.31(2) . ?
C35 C37 1.42(2) . ?
C8 C7 1.37(2) . ?
C45 C33 1.50(2) . ?
C45 C46 1.38(2) . ?
C45 C47 1.40(2) . ?
C48 C49 1.36(2) . ?
N8 C38 1.40(2) . ?
N8 C42 1.36(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.46(2) . ?
C33 C32 1.43(2) . ?
C46 H46 0.9500 . ?
C25 C24 1.37(2) . ?
C32 H32 0.9500 . ?
C47 H47 0.9500 . ?
C36 H36 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.35(2) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.33(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.33(2) . ?
C37 H37 0.9500 . ?
C52 C51 1.30(2) . ?
C4 C5 1.29(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.28(2) . ?
F8 C58 1.33(3) . ?
C54 H54 0.9500 . ?
N20 C28 1.37(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.42(2) . ?
C38 C39 1.40(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.52(2) . ?
C62 C63 1.499(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.37(2) . ?
C6 H6 0.9500 . ?
F5 C57 1.36(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C57 F4 1.29(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.38(2) . ?
F9 C58 1.30(2) . ?
C23 H23 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.49(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.34(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.35(3) . ?
C40 C41 1.54(3) . ?
C42 N7 1.36(2) . ?
C42 C41 1.38(3) . ?
C39 H39 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.41(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.37(3) . ?
F10A C60A 1.27(6) . ?
C28 H28 0.9500 . ?
C50 H50 0.9500 . ?
C44 H44 0.9500 . ?
C44 N6 1.4200 . ?
C44 C43 1.4200 . ?
N6 N7 1.4200 . ?
N7 C59 1.4200 . ?
C59 H59 0.9500 . ?
C59 C43 1.4200 . ?
C43 H43 0.9500 . ?
F11A C60A 1.67(6) . ?
C41 H41 0.9500 . ?
F12A C60A 1.31(6) . ?
C56 F1 1.32(2) . ?
C56 F3 1.31(2) . ?
C56 F2 1.29(2) . ?
C56 S1 1.76(2) . ?
S1 O2 1.55(4) . ?
S1 O3 1.55(4) . ?
S1 O1 1.41(2) . ?
F10B C60B 1.33(2) . ?
C60B F11B 1.26(10) . ?
C60B F12B 1.28(9) . ?

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
O8 Sm1 N5 75.1(4) . 16_655 ?
O8 Sm1 N3 71.5(4) . 16_655 ?
O8 Sm1 N13 130.4(4) . . ?
O8 Sm1 N1 92.1(4) . 16_655 ?
O8 Sm1 N15 143.1(4) . . ?
O8 Sm1 N11 76.5(4) . . ?
N5 Sm1 N3 60.8(4) 16_655 16_655 ?
N5 Sm1 N13 72.6(4) 16_655 . ?
N5 Sm1 N1 123.4(5) 16_655 16_655 ?
N5 Sm1 N15 78.2(4) 16_655 . ?
O14 Sm1 O8 70.5(4) . . ?
O14 Sm1 N5 141.3(4) . 16_655 ?
O14 Sm1 O13 69.6(4) . . ?
O14 Sm1 N3 121.4(4) . 16_655 ?
O14 Sm1 N13 118.2(4) . . ?
O14 Sm1 N1 75.8(4) . 16_655 ?
O14 Sm1 N15 140.4(4) . . ?
O14 Sm1 N11 75.9(4) . . ?
O13 Sm1 O8 140.1(4) . . ?
O13 Sm1 N5 142.0(4) . 16_655 ?
O13 Sm1 N3 131.7(4) . 16_655 ?
O13 Sm1 N13 71.5(4) . . ?
O13 Sm1 N1 77.9(5) . 16_655 ?
O13 Sm1 N15 74.2(4) . . ?
O13 Sm1 N11 94.1(4) . . ?
N3 Sm1 N13 120.4(4) 16_655 . ?
N1 Sm1 N3 62.8(4) 16_655 16_655 ?
N1 Sm1 N13 137.2(4) 16_655 . ?
N1 Sm1 N15 81.6(4) 16_655 . ?
N15 Sm1 N3 73.4(4) . 16_655 ?
N15 Sm1 N13 61.9(4) . . ?
N11 Sm1 N5 79.3(4) . 16_655 ?
N11 Sm1 N3 133.7(4) . 16_655 ?
N11 Sm1 N13 61.3(4) . . ?
N11 Sm1 N1 151.6(4) . 16_655 ?
N11 Sm1 N15 122.8(4) . . ?
N18 Sm2 N10 69.6(4) 15_465 . ?
N16 Sm2 N18 61.7(4) 15_465 15_465 ?
N16 Sm2 N10 86.1(4) 15_465 . ?
N16 Sm2 N8 140.0(5) 15_465 . ?
N16 Sm2 N20 124.2(5) 15_465 15_465 ?
O4 Sm2 N18 125.1(4) . 15_465 ?
O4 Sm2 N16 78.3(4) . 15_465 ?
O4 Sm2 N10 72.0(4) . . ?
O4 Sm2 O7 71.4(4) . . ?
O4 Sm2 N8 69.1(5) . . ?
O4 Sm2 N20 141.5(5) . 15_465 ?
O4 Sm2 N6 102.1(4) . . ?
O7 Sm2 N18 125.3(4) . 15_465 ?
O7 Sm2 N16 75.3(4) . 15_465 ?
O7 Sm2 N10 141.5(4) . . ?
O7 Sm2 N8 113.6(5) . . ?
O7 Sm2 N20 139.6(5) . 15_465 ?
O7 Sm2 N6 76.5(5) . . ?
N8 Sm2 N18 121.0(5) . 15_465 ?
N8 Sm2 N10 62.5(5) . . ?
N20 Sm2 N18 62.6(5) 15_465 15_465 ?
N20 Sm2 N10 78.5(5) 15_465 . ?
N20 Sm2 N8 75.6(5) 15_465 . ?
N6 Sm2 N18 131.5(5) . 15_465 ?
N6 Sm2 N16 150.0(5) . 15_465 ?
N6 Sm2 N10 122.9(5) . . ?
N6 Sm2 N8 62.7(5) . . ?
N6 Sm2 N20 73.9(5) . 15_465 ?
O1 Sm2 N18 72.9(6) . 15_465 ?
O1 Sm2 N16 85.9(5) . 15_465 ?
O1 Sm2 N10 140.8(6) . . ?
O1 Sm2 O4 142.7(6) . . ?
O1 Sm2 O7 71.9(6) . . ?
O1 Sm2 N8 134.1(6) . . ?
O1 Sm2 N20 74.7(6) . 15_465 ?
O1 Sm2 N6 75.9(5) . . ?
O8 S3 O10 111.6(7) . . ?
O8 S3 C58 107.6(11) . . ?
O9 S3 O8 115.8(9) . . ?
O9 S3 O10 113.5(9) . . ?
O9 S3 C58 106.4(10) . . ?
O10 S3 C58 100.5(13) . . ?
O4 S2 C57 105.3(11) . . ?
O4 S2 O5 115.8(10) . . ?
O4 S2 O6 108.0(9) . . ?
O5 S2 C57 103.2(12) . . ?
O6 S2 C57 103.9(12) . . ?
O6 S2 O5 118.9(11) . . ?
S3 O8 Sm1 156.3(6) . . ?
N4 N5 Sm1 122.4(9) . 15_465 ?
C11 N5 Sm1 131.7(11) . 15_465 ?
C11 N5 N4 104.4(12) . . ?
O13 S4 O11B 116(2) . . ?
O13 S4 C60A 96(2) . . ?
O13 S4 O11A 108.9(12) . . ?
O13 S4 O12B 101(2) . . ?
O13 S4 C60B 121(4) . . ?
O12A S4 O13 124.8(17) . . ?
O12A S4 C60A 116(3) . . ?
O12A S4 O11A 110.8(17) . . ?
O11B S4 O12B 107(3) . . ?
O11B S4 C60B 92(4) . . ?
C60A S4 O11A 96(3) . . ?
O12B S4 C60B 120(4) . . ?
Sm1 O14 H14A 127.7 . . ?
Sm1 O14 H14B 127.7 . . ?
H14A O14 H14B 104.6 . . ?
N16 N17 C20 110.2(14) . . ?
N16 N17 C21 121.2(15) . . ?
C20 N17 C21 128.5(15) . . ?
C21 N18 Sm2 122.7(11) . 16_655 ?
C21 N18 C25 115.2(16) . . ?
C25 N18 Sm2 121.3(12) . 16_655 ?
S4 O13 Sm1 166.4(9) . . ?
N5 N4 C8 117.5(13) . . ?
C9 N4 N5 111.9(12) . . ?
C9 N4 C8 130.5(15) . . ?
C8 N3 Sm1 124.3(10) . 15_465 ?
C8 N3 C4 114.4(14) . . ?
C4 N3 Sm1 120.9(10) . 15_465 ?
N17 N16 Sm2 120.4(10) . 16_655 ?
C19 N16 Sm2 133.7(11) . 16_655 ?
C19 N16 N17 105.9(14) . . ?
N9 N10 Sm2 118.5(10) . . ?
C37 N10 Sm2 135.8(11) . . ?
C37 N10 N9 105.6(14) . . ?
C48 N13 Sm1 120.7(10) . . ?
C52 N13 Sm1 123.1(10) . . ?
C52 N13 C48 116.1(14) . . ?
N11 N12 C48 118.7(12) . . ?
C46 N12 N11 111.5(12) . . ?
C46 N12 C48 129.7(14) . . ?
N1 N2 C3 108.5(14) . . ?
N1 N2 C4 123.8(14) . . ?
C3 N2 C4 127.7(16) . . ?
C20 C18 C16 126.9(16) . . ?
C20 C18 C19 102.3(15) . . ?
C19 C18 C16 130.7(15) . . ?
N2 N1 Sm1 120.4(10) . 15_465 ?
C1 N1 Sm1 133.1(12) . 15_465 ?
C1 N1 N2 106.2(13) . . ?
S2 O4 Sm2 172.9(9) . . ?
C13 C12 C17 123.2(14) . . ?
C13 C12 C10 119.3(15) . . ?
C17 C12 C10 117.2(15) . . ?
N10 N9 C36 109.7(14) . . ?
N10 N9 C38 122.3(15) . . ?
C38 N9 C36 127.5(16) . . ?
C30 C29 C14 122.4(14) . . ?
C30 C29 C34 118.5(15) . . ?
C34 C29 C14 118.8(15) . . ?
N14 N15 Sm1 119.9(10) . . ?
C55 N15 Sm1 131.3(11) . . ?
C55 N15 N14 107.4(13) . . ?
N5 C11 H11 124.2 . . ?
N5 C11 C10 111.5(14) . . ?
C10 C11 H11 124.2 . . ?
N15 N14 C53 111.5(14) . . ?
N15 N14 C52 121.8(12) . . ?
C53 N14 C52 126.7(15) . . ?
Sm2 O7 H7A 127.6 . . ?
Sm2 O7 H7B 127.8 . . ?
H7A O7 H7B 104.6 . . ?
N20 N19 C25 119.9(16) . . ?
C26 N19 C25 127.9(19) . . ?
C26 N19 N20 111.4(18) . . ?
C17 C16 C18 119.9(15) . . ?
C15 C16 C18 121.8(15) . . ?
C15 C16 C17 118.3(16) . . ?
N4 C9 H9 125.7 . . ?
N4 C9 C10 108.6(15) . . ?
C10 C9 H9 125.7 . . ?
C12 C13 H13 121.5 . . ?
C12 C13 C14 117.0(15) . . ?
C14 C13 H13 121.5 . . ?
N17 C20 C18 109.1(16) . . ?
N17 C20 H20 125.4 . . ?
C18 C20 H20 125.4 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(15) . . ?
C31 C30 H30 119.2 . . ?
N17 C21 C22 121.4(18) . . ?
N18 C21 N17 113.4(16) . . ?
N18 C21 C22 125.1(17) . . ?
C13 C14 C29 119.3(15) . . ?
C15 C14 C29 122.1(14) . . ?
C15 C14 C13 118.6(15) . . ?
N16 C19 C18 112.5(15) . . ?
N16 C19 H19 123.7 . . ?
C18 C19 H19 123.7 . . ?
N12 N11 Sm1 123.6(9) . . ?
C47 N11 Sm1 130.2(11) . . ?
C47 N11 N12 105.6(12) . . ?
C12 C17 C16 117.2(15) . . ?
C12 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
C64 O15 C61 105.4(18) . . ?
C30 C31 C35 122.9(14) . . ?
C32 C31 C30 119.2(15) . . ?
C32 C31 C35 117.9(15) . . ?
N1 C1 H1 124.6 . . ?
N1 C1 C2 110.9(18) . . ?
C2 C1 H1 124.6 . . ?
C16 C15 C14 125.7(16) . . ?
C16 C15 H15 117.2 . . ?
C14 C15 H15 117.2 . . ?
C11 C10 C12 128.1(15) . . ?
C9 C10 C12 128.3(15) . . ?
C9 C10 C11 103.6(13) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.5(16) . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C31 128.0(15) . . ?
C36 C35 C37 105.4(16) . . ?
C37 C35 C31 126.1(15) . . ?
N3 C8 N4 114.2(15) . . ?
N3 C8 C7 125.9(16) . . ?
C7 C8 N4 119.8(16) . . ?
C46 C45 C33 131.3(15) . . ?
C46 C45 C47 103.8(13) . . ?
C47 C45 C33 124.8(15) . . ?
N13 C48 N12 115.4(15) . . ?
N13 C48 C49 121.6(15) . . ?
C49 C48 N12 122.9(15) . . ?
C38 N8 Sm2 122.8(13) . . ?
C42 N8 Sm2 124.7(13) . . ?
C42 N8 C38 112.5(17) . . ?
N15 C55 H55 126.0 . . ?
N15 C55 C54 108.0(15) . . ?
C54 C55 H55 126.0 . . ?
C34 C33 C45 120.8(15) . . ?
C34 C33 C32 119.6(14) . . ?
C32 C33 C45 119.3(15) . . ?
N12 C46 C45 108.0(14) . . ?
N12 C46 H46 126.0 . . ?
C45 C46 H46 126.0 . . ?
N18 C25 N19 114.4(17) . . ?
C24 C25 N18 123.3(18) . . ?
C24 C25 N19 122.3(18) . . ?
C31 C32 C33 119.4(15) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
N11 C47 C45 111.1(14) . . ?
N11 C47 H47 124.5 . . ?
C45 C47 H47 124.5 . . ?
N9 C36 H36 126.3 . . ?
C35 C36 N9 107.5(16) . . ?
C35 C36 H36 126.3 . . ?
C1 C2 H2 126.1 . . ?
C1 C2 C3 107.8(17) . . ?
C3 C2 H2 126.1 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.7(17) . . ?
C2 C3 H3 126.7 . . ?
C8 C7 H7 122.3 . . ?
C6 C7 C8 115.4(17) . . ?
C6 C7 H7 122.3 . . ?
N14 C53 H53 126.2 . . ?
C54 C53 N14 107.5(15) . . ?
C54 C53 H53 126.2 . . ?
N10 C37 C35 111.7(16) . . ?
N10 C37 H37 124.1 . . ?
C35 C37 H37 124.1 . . ?
N13 C52 N14 112.0(14) . . ?
C51 C52 N13 126.4(16) . . ?
C51 C52 N14 119.6(15) . . ?
N2 C4 N3 111.6(16) . . ?
C5 C4 N3 122.5(17) . . ?
C5 C4 N2 125.9(17) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.5(19) . . ?
C23 C24 H24 120.2 . . ?
C55 C54 H54 127.2 . . ?
C53 C54 C55 105.6(15) . . ?
C53 C54 H54 127.2 . . ?
N19 N20 Sm2 121.0(12) . 16_655 ?
C28 N20 Sm2 136.7(15) . 16_655 ?
C28 N20 N19 102.3(17) . . ?
C21 C22 H22 122.4 . . ?
C21 C22 C23 115.2(18) . . ?
C23 C22 H22 122.4 . . ?
N9 C38 N8 113.0(17) . . ?
N9 C38 C39 121.8(18) . . ?
N8 C38 C39 125.1(19) . . ?
H62A C62 H62B 109.4 . . ?
C61 C62 H62A 111.6 . . ?
C61 C62 H62B 111.6 . . ?
C63 C62 H62A 111.6 . . ?
C63 C62 H62B 111.6 . . ?
C63 C62 C61 100.8(17) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.3(17) . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 123.4(18) . . ?
C7 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
O15 C61 C62 108.8(17) . . ?
O15 C61 H61A 109.9 . . ?
O15 C61 H61B 109.9 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
F6 C57 S2 119(2) . . ?
F6 C57 F5 105.1(19) . . ?
F6 C57 F4 112(2) . . ?
F5 C57 S2 111.1(19) . . ?
F4 C57 S2 115.7(18) . . ?
F4 C57 F5 89(2) . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.9(16) . . ?
C50 C49 H49 120.1 . . ?
C24 C23 C22 121.6(18) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
O15 C64 H64A 109.9 . . ?
O15 C64 H64B 109.9 . . ?
O15 C64 C63 109.1(17) . . ?
H64A C64 H64B 108.3 . . ?
C63 C64 H64A 109.9 . . ?
C63 C64 H64B 109.9 . . ?
C62 C63 H63A 111.6 . . ?
C62 C63 H63B 111.6 . . ?
C64 C63 C62 100.6(16) . . ?
C64 C63 H63A 111.6 . . ?
C64 C63 H63B 111.6 . . ?
H63A C63 H63B 109.4 . . ?
N19 C26 H26 126.0 . . ?
N19 C26 C27 108(2) . . ?
C27 C26 H26 126.0 . . ?
C39 C40 H40 121.1 . . ?
C39 C40 C41 117.7(19) . . ?
C41 C40 H40 121.1 . . ?
F7 C58 S3 111(2) . . ?
F8 C58 S3 113.5(19) . . ?
F8 C58 F7 103.8(19) . . ?
F9 C58 S3 114.5(18) . . ?
F9 C58 F7 106(2) . . ?
F9 C58 F8 108(2) . . ?
N8 C42 C41 129(2) . . ?
N7 C42 N8 106.5(18) . . ?
N7 C42 C41 122(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120(2) . . ?
C40 C39 H39 119.9 . . ?
C52 C51 H51 121.0 . . ?
C52 C51 C50 118.1(17) . . ?
C50 C51 H51 121.0 . . ?
C26 C27 H27 126.9 . . ?
C26 C27 C28 106(2) . . ?
C28 C27 H27 126.9 . . ?
N20 C28 H28 124.4 . . ?
C27 C28 N20 111(2) . . ?
C27 C28 H28 124.4 . . ?
C49 C50 C51 117.0(17) . . ?
C49 C50 H50 121.5 . . ?
C51 C50 H50 121.5 . . ?
N6 C44 H44 126.0 . . ?
N6 C44 C43 108.0 . . ?
C43 C44 H44 126.0 . . ?
C44 N6 Sm2 131.3(8) . . ?
N7 N6 Sm2 111.6(6) . . ?
N7 N6 C44 108.0 . . ?
C42 N7 N6 124.1(14) . . ?
C42 N7 C59 126.8(14) . . ?
N6 N7 C59 108.0 . . ?
N7 C59 H59 126.0 . . ?
C43 C59 N7 108.0 . . ?
C43 C59 H59 126.0 . . ?
C44 C43 H43 126.0 . . ?
C59 C43 C44 108.0 . . ?
C59 C43 H43 126.0 . . ?
C40 C41 H41 123.0 . . ?
C42 C41 C40 114.1(19) . . ?
C42 C41 H41 123.0 . . ?
S4 C60A F11A 104(4) . . ?
F10A C60A S4 111(5) . . ?
F10A C60A F11A 102(4) . . ?
F10A C60A F12A 108(5) . . ?
F12A C60A S4 125(5) . . ?
F12A C60A F11A 104(4) . . ?
F1 C56 S1 97(2) . . ?
F3 C56 F1 112(3) . . ?
F3 C56 S1 97(2) . . ?
F2 C56 F1 107(3) . . ?
F2 C56 F3 136(4) . . ?
F2 C56 S1 97(2) . . ?
O2 S1 C56 111(2) . . ?
O3 S1 C56 113(2) . . ?
O3 S1 O2 96(2) . . ?
O1 S1 C56 122.1(17) . . ?
O1 S1 O2 116(2) . . ?
O1 S1 O3 94(2) . . ?
S1 O1 Sm2 153.0(16) . . ?
F10B C60B S4 111(8) . . ?
F11B C60B S4 108(7) . . ?
F11B C60B F10B 98(8) . . ?
F11B C60B F12B 120(10) . . ?
F12B C60B S4 116(8) . . ?
F12B C60B F10B 102(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11 N12 0.95 2.69 3.42(2) 134.3 15_465 yes
C20 H20 O9 0.95 2.63 3.51(2) 154.8 . yes
C46 H46 O6 0.95 2.33 3.17(2) 147.6 2_675 yes
C47 H47 O9 0.95 2.61 3.34(2) 133.9 . yes
C36 H36 O5 0.95 2.55 3.29(2) 135.0 2_675 yes
C2 H2 N4 0.95 2.87 3.44(2) 120.1 3_655 yes
C3 H3 N4 0.95 2.95 3.48(2) 116.3 3_655 yes
C53 H53 O12A 0.95 2.33 3.22(4) 157.1 4_575 yes
C53 H53 O11B 0.95 2.55 3.36(6) 144.2 4_575 yes
C22 H22 O10 0.95 2.26 3.03(2) 137.4 . yes
C39 H39 O5 0.95 2.62 3.46(3) 148.1 2_675 yes
C51 H51 O12A 0.95 2.45 3.39(3) 174.4 4_575 yes
C51 H51 O12B 0.95 2.49 3.38(6) 156.6 4_575 yes

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
Sm1 N5 N4 C9 168.7(9) 15_465 . . . ?
Sm1 N5 N4 C8 -8.0(15) 15_465 . . . ?
Sm1 N5 C11 C10 -167.0(9) 15_465 . . . ?
Sm1 N3 C8 N4 5.9(17) 15_465 . . . ?
Sm1 N3 C8 C7 -174.1(12) 15_465 . . . ?
Sm1 N3 C4 N2 -8.8(16) 15_465 . . . ?
Sm1 N3 C4 C5 171.4(13) 15_465 . . . ?
Sm1 N13 C48 N12 4(2) . . . . ?
Sm1 N13 C48 C49 -178.9(14) . . . . ?
Sm1 N13 C52 N14 -9.9(19) . . . . ?
Sm1 N13 C52 C51 -173.4(16) . . . . ?
Sm1 N1 C1 C2 174.9(11) 15_465 . . . ?
Sm1 N15 N14 C53 -169.2(10) . . . . ?
Sm1 N15 N14 C52 7.6(19) . . . . ?
Sm1 N15 C55 C54 167.0(11) . . . . ?
Sm1 N11 C47 C45 172.3(10) . . . . ?
Sm2 N18 C21 N17 -8.9(18) 16_655 . . . ?
Sm2 N18 C21 C22 166.9(12) 16_655 . . . ?
Sm2 N18 C25 N19 10.3(19) 16_655 . . . ?
Sm2 N18 C25 C24 -169.7(13) 16_655 . . . ?
Sm2 N16 C19 C18 175.8(9) 16_655 . . . ?
Sm2 N10 N9 C36 179.5(10) . . . . ?
Sm2 N10 N9 C38 -9(2) . . . . ?
Sm2 N10 C37 C35 -176.4(11) . . . . ?
Sm2 N8 C38 N9 7(2) . . . . ?
Sm2 N8 C38 C39 -168.8(17) . . . . ?
Sm2 N8 C42 N7 6(3) . . . . ?
Sm2 N8 C42 C41 168(2) . . . . ?
Sm2 N20 C28 C27 173.0(15) 16_655 . . . ?
Sm2 N6 N7 C42 40.3(18) . . . . ?
Sm2 N6 N7 C59 -151.0(10) . . . . ?
O8 S3 C58 F7 -63.1(18) . . . . ?
O8 S3 C58 F8 -179.3(17) . . . . ?
O8 S3 C58 F9 57(2) . . . . ?
N5 N4 C9 C10 -0.6(16) . . . . ?
N5 N4 C8 N3 1.3(18) . . . . ?
N5 N4 C8 C7 -178.7(13) . . . . ?
N5 C11 C10 C12 -176.5(13) . . . . ?
N5 C11 C10 C9 0.8(16) . . . . ?
N17 N16 C19 C18 -2.2(16) . . . . ?
N17 C21 C22 C23 179.3(14) . . . . ?
N18 C21 C22 C23 4(2) . . . . ?
N18 C25 C24 C23 1(3) . . . . ?
O13 S4 C60A F10A -74(4) . . . . ?
O13 S4 C60A F11A 177(3) . . . . ?
O13 S4 C60A F12A 59(5) . . . . ?
O13 S4 C60B F10B -81(8) . . . . ?
O13 S4 C60B F11B 173(4) . . . . ?
O13 S4 C60B F12B 35(7) . . . . ?
N4 N5 C11 C10 -1.2(15) . . . . ?
N4 C9 C10 C12 177.2(13) . . . . ?
N4 C9 C10 C11 -0.1(15) . . . . ?
N4 C8 C7 C6 -177.1(14) . . . . ?
N3 C8 C7 C6 3(2) . . . . ?
N3 C4 C5 C6 3(3) . . . . ?
N16 N17 C20 C18 -2.1(16) . . . . ?
N16 N17 C21 N18 5(2) . . . . ?
N16 N17 C21 C22 -170.8(14) . . . . ?
N10 N9 C36 C35 -4.2(19) . . . . ?
N10 N9 C38 N8 2(3) . . . . ?
N10 N9 C38 C39 177.5(18) . . . . ?
N13 C48 C49 C50 -5(3) . . . . ?
N13 C52 C51 C50 -10(3) . . . . ?
N12 N11 C47 C45 0.7(17) . . . . ?
N12 C48 C49 C50 171.7(18) . . . . ?
N2 N1 C1 C2 1.3(17) . . . . ?
N2 C4 C5 C6 -177.0(15) . . . . ?
C18 C16 C17 C12 -179.0(12) . . . . ?
C18 C16 C15 C14 -179.3(13) . . . . ?
N1 N2 C3 C2 1.3(18) . . . . ?
N1 N2 C4 N3 5(2) . . . . ?
N1 N2 C4 C5 -175.6(16) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
O4 S2 C57 F6 179.5(19) . . . . ?
O4 S2 C57 F5 57(2) . . . . ?
O4 S2 C57 F4 -42(2) . . . . ?
C12 C13 C14 C29 179.7(12) . . . . ?
C12 C13 C14 C15 -0.4(19) . . . . ?
N9 N10 C37 C35 -0.6(18) . . . . ?
N9 C38 C39 C40 -176(2) . . . . ?
C29 C30 C31 C35 178.2(14) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C29 C14 C15 C16 179.3(14) . . . . ?
C29 C34 C33 C45 178.6(13) . . . . ?
C29 C34 C33 C32 3(2) . . . . ?
N15 N14 C53 C54 1(2) . . . . ?
N15 N14 C52 N13 1(2) . . . . ?
N15 N14 C52 C51 166.1(17) . . . . ?
N15 C55 C54 C53 -0.2(19) . . . . ?
C11 N5 N4 C9 1.1(15) . . . . ?
C11 N5 N4 C8 -175.6(12) . . . . ?
N14 N15 C55 C54 0.8(17) . . . . ?
N14 C53 C54 C55 -0.4(19) . . . . ?
N14 C52 C51 C50 -172.2(18) . . . . ?
N19 C25 C24 C23 -178.7(17) . . . . ?
N19 N20 C28 C27 -8(2) . . . . ?
N19 C26 C27 C28 1(3) . . . . ?
C16 C18 C20 N17 177.9(13) . . . . ?
C16 C18 C19 N16 -176.1(14) . . . . ?
C9 N4 C8 N3 -174.7(13) . . . . ?
C9 N4 C8 C7 5(2) . . . . ?
C13 C12 C17 C16 -2.8(19) . . . . ?
C13 C12 C10 C11 -145.4(15) . . . . ?
C13 C12 C10 C9 38(2) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C20 N17 N16 Sm2 -175.7(9) . . . 16_655 ?
C20 N17 N16 C19 2.6(15) . . . . ?
C20 N17 C21 N18 -178.9(14) . . . . ?
C20 N17 C21 C22 5(2) . . . . ?
C20 C18 C16 C17 158.5(14) . . . . ?
C20 C18 C16 C15 -22(2) . . . . ?
C20 C18 C19 N16 0.9(16) . . . . ?
C30 C29 C14 C13 43(2) . . . . ?
C30 C29 C14 C15 -136.9(15) . . . . ?
C30 C29 C34 C33 -3(2) . . . . ?
C30 C31 C35 C36 -178.7(17) . . . . ?
C30 C31 C35 C37 -8(3) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C21 N17 N16 Sm2 0.9(17) . . . 16_655 ?
C21 N17 N16 C19 179.2(13) . . . . ?
C21 N17 C20 C18 -178.4(14) . . . . ?
C21 N18 C25 N19 -179.8(14) . . . . ?
C21 N18 C25 C24 0(2) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
O9 S3 O8 Sm1 108.6(17) . . . . ?
O9 S3 C58 F7 62(2) . . . . ?
O9 S3 C58 F8 -55(2) . . . . ?
O9 S3 C58 F9 -179(2) . . . . ?
C14 C29 C30 C31 174.8(14) . . . . ?
C14 C29 C34 C33 -176.3(14) . . . . ?
C19 C18 C16 C17 -25(2) . . . . ?
C19 C18 C16 C15 154.2(15) . . . . ?
C19 C18 C20 N17 0.7(16) . . . . ?
N11 N12 C48 N13 -6(2) . . . . ?
N11 N12 C48 C49 177.7(17) . . . . ?
N11 N12 C46 C45 1.6(18) . . . . ?
C17 C12 C13 C14 2(2) . . . . ?
C17 C12 C10 C11 28(2) . . . . ?
C17 C12 C10 C9 -148.8(15) . . . . ?
C17 C16 C15 C14 0(2) . . . . ?
O15 C64 C63 C62 36(2) . . . . ?
C31 C35 C36 N9 176.0(15) . . . . ?
C31 C35 C37 N10 -174.6(15) . . . . ?
C1 C2 C3 N2 -1(2) . . . . ?
C15 C16 C17 C12 1.7(18) . . . . ?
C10 C12 C13 C14 175.1(12) . . . . ?
C10 C12 C17 C16 -175.9(11) . . . . ?
C34 C29 C30 C31 1(2) . . . . ?
C34 C29 C14 C13 -143.5(13) . . . . ?
C34 C29 C14 C15 37(2) . . . . ?
C34 C33 C32 C31 -3(2) . . . . ?
C35 C31 C32 C33 -177.5(14) . . . . ?
C8 N4 C9 C10 175.5(14) . . . . ?
C8 N3 C4 N2 179.1(13) . . . . ?
C8 N3 C4 C5 -1(2) . . . . ?
C8 C7 C6 C5 0(3) . . . . ?
C45 C33 C32 C31 -178.2(14) . . . . ?
C48 N13 C52 N14 174.3(14) . . . . ?
C48 N13 C52 C51 11(3) . . . . ?
C48 N12 N11 Sm1 4.3(18) . . . . ?
C48 N12 N11 C47 176.6(14) . . . . ?
C48 N12 C46 C45 -176.1(16) . . . . ?
C48 C49 C50 C51 6(3) . . . . ?
N8 C38 C39 C40 -1(4) . . . . ?
N8 C42 N7 N6 -31(3) . . . . ?
N8 C42 N7 C59 162.9(15) . . . . ?
N8 C42 C41 C40 3(4) . . . . ?
C55 N15 N14 C53 -1.1(18) . . . . ?
C55 N15 N14 C52 175.7(14) . . . . ?
C33 C45 C46 N12 176.5(16) . . . . ?
C33 C45 C47 N11 -177.6(14) . . . . ?
C46 N12 N11 Sm1 -173.7(10) . . . . ?
C46 N12 N11 C47 -1.5(17) . . . . ?
C46 N12 C48 N13 172.1(15) . . . . ?
C46 N12 C48 C49 -5(3) . . . . ?
C46 C45 C33 C34 -155.1(17) . . . . ?
C46 C45 C33 C32 20(3) . . . . ?
C46 C45 C47 N11 0.2(18) . . . . ?
C25 N18 C21 N17 -178.6(13) . . . . ?
C25 N18 C21 C22 -3(2) . . . . ?
C25 N19 N20 Sm2 -2(2) . . . 16_655 ?
C25 N19 N20 C28 178.9(16) . . . . ?
C25 N19 C26 C27 -175.4(19) . . . . ?
C25 C24 C23 C22 0(3) . . . . ?
C32 C31 C35 C36 0(3) . . . . ?
C32 C31 C35 C37 171.3(15) . . . . ?
C47 C45 C33 C34 22(2) . . . . ?
C47 C45 C33 C32 -162.6(15) . . . . ?
C47 C45 C46 N12 -1.1(17) . . . . ?
C36 N9 C38 N8 171.6(17) . . . . ?
C36 N9 C38 C39 -13(3) . . . . ?
C36 C35 C37 N10 -2(2) . . . . ?
C3 N2 N1 Sm1 -176.2(10) . . . 15_465 ?
C3 N2 N1 C1 -1.6(16) . . . . ?
C3 N2 C4 N3 -177.8(14) . . . . ?
C3 N2 C4 C5 2(3) . . . . ?
C53 N14 C52 N13 177.8(15) . . . . ?
C53 N14 C52 C51 -18(3) . . . . ?
C37 N10 N9 C36 2.9(18) . . . . ?
C37 N10 N9 C38 174.4(17) . . . . ?
C37 C35 C36 N9 3.5(19) . . . . ?
C52 N13 C48 N12 -179.8(15) . . . . ?
C52 N13 C48 C49 -3(2) . . . . ?
C52 N14 C53 C54 -175.7(16) . . . . ?
C52 C51 C50 C49 1(3) . . . . ?
C4 N3 C8 N4 177.6(12) . . . . ?
C4 N3 C8 C7 -2(2) . . . . ?
C4 N2 N1 Sm1 1.8(18) . . . 15_465 ?
C4 N2 N1 C1 176.4(14) . . . . ?
C4 N2 C3 C2 -176.6(15) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
O10 S3 O8 Sm1 -23(2) . . . . ?
O10 S3 C58 F7 -179.9(16) . . . . ?
O10 S3 C58 F8 64(2) . . . . ?
O10 S3 C58 F9 -60(2) . . . . ?
N20 N19 C25 N18 -5(2) . . . . ?
N20 N19 C25 C24 174.7(16) . . . . ?
N20 N19 C26 C27 -6(2) . . . . ?
C38 N9 C36 C35 -175.2(18) . . . . ?
C38 N8 C42 N7 -173.6(18) . . . . ?
C38 N8 C42 C41 -11(4) . . . . ?
C61 O15 C64 C63 -18(2) . . . . ?
C61 C62 C63 C64 -37(2) . . . . ?
O5 S2 C57 F6 58(2) . . . . ?
O5 S2 C57 F5 -65(2) . . . . ?
O5 S2 C57 F4 -164(2) . . . . ?
C64 O15 C61 C62 -7(2) . . . . ?
C63 C62 C61 O15 29(2) . . . . ?
C26 N19 C25 N18 162.9(18) . . . . ?
C26 N19 C25 C24 -17(3) . . . . ?
C26 N19 N20 Sm2 -172.2(12) . . . 16_655 ?
C26 N19 N20 C28 9(2) . . . . ?
C26 C27 C28 N20 5(3) . . . . ?
C58 S3 O8 Sm1 -132.6(18) . . . . ?
C42 N8 C38 N9 -174.0(19) . . . . ?
C42 N8 C38 C39 10(3) . . . . ?
C42 N7 C59 C43 168(2) . . . . ?
C39 C40 C41 C42 8(3) . . . . ?
O12A S4 O13 Sm1 104(4) . . . . ?
O12A S4 C60A F10A 59(5) . . . . ?
O12A S4 C60A F11A -49(4) . . . . ?
O12A S4 C60A F12A -168(5) . . . . ?
O11B S4 O13 Sm1 11(5) . . . . ?
O11B S4 C60B F10B 157(8) . . . . ?
O11B S4 C60B F11B 50(5) . . . . ?
O11B S4 C60B F12B -88(7) . . . . ?
C44 N6 N7 C42 -169(2) . . . . ?
C44 N6 N7 C59 0.0 . . . . ?
N6 C44 C43 C59 0.0 . . . . ?
N6 N7 C59 C43 0.0 . . . . ?
N7 C42 C41 C40 163(2) . . . . ?
N7 C59 C43 C44 0.0 . . . . ?
C43 C44 N6 Sm2 143.2(10) . . . . ?
C43 C44 N6 N7 0.0 . . . . ?
C41 C40 C39 C38 -9(3) . . . . ?
C41 C42 N7 N6 165.5(19) . . . . ?
C41 C42 N7 C59 -1(4) . . . . ?
O6 S2 C57 F6 -67(2) . . . . ?
O6 S2 C57 F5 170.6(18) . . . . ?
O6 S2 C57 F4 71(2) . . . . ?
C60A S4 O13 Sm1 -129(5) . . . . ?
O11A S4 O13 Sm1 -30(5) . . . . ?
O11A S4 C60A F10A 176(4) . . . . ?
O11A S4 C60A F11A 68(3) . . . . ?
O11A S4 C60A F12A -51(5) . . . . ?
O12B S4 O13 Sm1 127(5) . . . . ?
O12B S4 C60B F10B 46(10) . . . . ?
O12B S4 C60B F11B -61(6) . . . . ?
O12B S4 C60B F12B 162(5) . . . . ?
C56 S1 O1 Sm2 48(4) . . . . ?
F1 C56 S1 O2 -58(3) . . . . ?
F1 C56 S1 O3 49(3) . . . . ?
F1 C56 S1 O1 160(3) . . . . ?
F3 C56 S1 O2 -171(3) . . . . ?
F3 C56 S1 O3 -64(3) . . . . ?
F3 C56 S1 O1 47(3) . . . . ?
F2 C56 S1 O2 50(3) . . . . ?
F2 C56 S1 O3 157(3) . . . . ?
F2 C56 S1 O1 -92(3) . . . . ?
O2 S1 O1 Sm2 -93(4) . . . . ?
O3 S1 O1 Sm2 168(3) . . . . ?
C60B S4 O13 Sm1 -98(5) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_sj-l6-tb_sq
_database_code_depnum_ccdc_archive 'CCDC 2413524'
loop_
_audit_author_name
_audit_author_address
'FAN YIN'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-12-29 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
_audit_creation_date             2024-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C240 H168 F48 N80 O56 S16 Tb8, 4(C4 H8 O)'
_chemical_formula_sum            'C256 H200 F48 N80 O60 S16 Tb8'
_chemical_formula_weight         8053.27
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   33.1128(5)
_cell_length_b                   33.1128(5)
_cell_length_c                   52.648(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     57726(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17733
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4400
_cell_measurement_theta_min      1.9740
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.927
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            38394
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        17.225
_diffrn_reflns_theta_max         17.225
_diffrn_reflns_theta_min         1.885
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  39.30   0.38   18.96    --   10.18  64.00 149.00  135
  2  ω    -84.00 -33.84   0.38   18.96    --   -9.40 -38.00   0.00  132
  3  ω      4.00  32.12   0.38   18.96    --   10.18 -99.00 -60.00   74
  4  ω     54.00  74.90   0.38   18.96    --   10.18  64.00 149.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7195
_reflns_number_total             8681
_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       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         8681
_refine_ls_number_restraints     2722
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.1120
_refine_ls_restrained_S_all      0.962
_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)+(0.1193P)²+5203.5103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.2907
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C57-F9 = C57-F7 = C57-F8
 1.33 with sigma of 0.02
 C57-S4
 1.82 with sigma of 0.02
 S4-O13 = S4-O12 = S4-O11
 1.44 with sigma of 0.02
 C57-O13
 2.58 with sigma of 0.04
 C57-O11
 2.57 with sigma of 0.04
 C57-O12
 2.56 with sigma of 0.04
 H3-H3_$1
 2.4 with sigma of 0.02
 C57-O13 \\sim C57-O12 \\sim C57-O11
 with sigma of 0.04
 F9-F7 \\sim F7-F8 \\sim F8-F9
 with sigma of 0.04
 S4-F9 \\sim S4-F7 \\sim S4-F8
 with sigma of 0.04
 C57-F9 \\sim C57-F7 \\sim C57-F8
 with sigma of 0.02
 S4-O13 \\sim S4-O12 \\sim S4-O11
 with sigma of 0.02
 O13-O12 \\sim O12-O11 \\sim O13-O11
 with sigma of 0.04
 F10-F11 \\sim F11-F12
 with sigma of 0.02
 C59-C60 \\sim C61-C62 \\sim C61-C60
 with sigma of 0.02
3. Restrained planarity
 N1, N2, N3, N4, N5, C1, C2, C02W, C3, C4, C5, C6, C7, C8, C9, C026
 with sigma of 0.04
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3A
S4 \\sim F7 \\sim F8 \\sim F9 \\sim O11 \\sim O12 \\sim O13 \\sim C57: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C20) = Uanis(C21)
6. Rigid body (RIGU) restrains
 S4, F7, F8, F9, O11, O12, O13, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Riding coordinates:
 O7(H7A,H7B)
7.b Rotating group:
 O14(H14A,H14B)
7.c Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11),
 C13(H13), C15(H15), C16(H16), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C28(H28), C30(H30), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54)
7.e Fitted pentagon refined as free rotating group:
 N1(N2,C3,C2,C1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb01 Tb 0.58157(3) 0.68531(3) 0.19208(3) 0.0503(6) Uani 1 1 d . U . . .
Tb02 Tb 0.36765(4) 0.90019(4) 0.11407(3) 0.0668(6) Uani 1 1 d . U . . .
S1 S 0.6123(2) 0.7462(2) 0.24980(18) 0.077(2) Uani 1 1 d . U . . .
S2 S 0.6047(4) 0.6395(4) 0.1287(3) 0.146(4) Uani 1 1 d . U . . .
S3 S 0.4791(3) 0.9028(3) 0.1308(2) 0.094(3) Uani 1 1 d . U . . .
S4 S 0.2724(5) 0.8396(6) 0.1080(4) 0.252(6) Uani 1 1 d D U . . .
F1 F 0.6459(6) 0.7414(6) 0.2929(4) 0.132(6) Uani 1 1 d . U . . .
F2 F 0.6799(6) 0.7187(6) 0.2634(4) 0.129(6) Uani 1 1 d . U . . .
F3 F 0.6315(7) 0.6854(7) 0.2756(5) 0.151(6) Uani 1 1 d . U . . .
F4 F 0.6506(10) 0.6917(9) 0.1110(6) 0.197(8) Uani 1 1 d . U . . .
F5 F 0.5830(10) 0.7020(9) 0.1046(6) 0.204(8) Uani 1 1 d . U . . .
F6 F 0.6079(9) 0.6587(9) 0.0803(6) 0.206(8) Uani 1 1 d . U . . .
F7 F 0.2789(10) 0.7945(12) 0.1429(5) 0.288(9) Uani 1 1 d D U . . .
F8 F 0.2963(10) 0.7726(10) 0.1006(7) 0.290(9) Uani 1 1 d D U . . .
F9 F 0.2299(8) 0.7821(11) 0.1129(7) 0.301(9) Uani 1 1 d D U . . .
F10 F 0.5160(5) 0.9394(5) 0.1691(4) 0.109(5) Uani 1 1 d D U . . .
F11 F 0.4573(6) 0.9250(7) 0.1772(5) 0.149(6) Uani 1 1 d D U . . .
F12 F 0.4689(6) 0.9717(6) 0.1530(5) 0.151(7) Uani 1 1 d D U . . .
O1 O 0.5733(6) 0.7477(6) 0.2630(5) 0.108(6) Uani 1 1 d . U . . .
O2 O 0.6297(6) 0.7837(6) 0.2468(4) 0.091(5) Uani 1 1 d . U . . .
O3 O 0.6111(5) 0.7203(5) 0.2283(4) 0.070(4) Uani 1 1 d . U . . .
O4 O 0.5978(7) 0.6588(7) 0.1518(5) 0.108(5) Uani 1 1 d . U . . .
O5 O 0.6357(8) 0.6084(8) 0.1273(5) 0.152(8) Uani 1 1 d . U . . .
O6 O 0.5616(10) 0.6241(10) 0.1173(6) 0.170(8) Uani 1 1 d . U . . .
O7 O 0.6514(4) 0.6978(5) 0.1839(3) 0.066(5) Uani 1 1 d . U . . .
H7A H 0.670965 0.697251 0.194408 0.098 Uiso 1 1 d R U . . .
H7B H 0.662385 0.703851 0.169708 0.098 Uiso 1 1 d R U . . .
O8 O 0.4376(6) 0.9064(6) 0.1240(4) 0.094(4) Uani 1 1 d . U . . .
O9 O 0.5071(7) 0.9191(8) 0.1129(5) 0.139(7) Uani 1 1 d . U . . .
O10 O 0.4910(7) 0.8642(7) 0.1410(5) 0.122(6) Uani 1 1 d . U . . .
O11 O 0.3153(6) 0.8503(8) 0.1101(5) 0.166(5) Uani 1 1 d D U . . .
O12 O 0.2436(9) 0.8590(10) 0.1261(7) 0.268(9) Uani 1 1 d D U . . .
O13 O 0.2554(10) 0.8344(11) 0.0819(5) 0.271(9) Uani 1 1 d D U . . .
O14 O 0.3974(6) 0.8332(5) 0.1155(4) 0.090(6) Uani 1 1 d . U . . .
H14A H 0.410288 0.822129 0.127915 0.136 Uiso 1 1 d R U . . .
H14B H 0.397479 0.815084 0.103648 0.136 Uiso 1 1 d R U . . .
N1 N 0.6251(6) 0.8725(5) 0.4268(3) 0.120(5) Uani 1 1 d G U . . .
N2 N 0.5978(5) 0.8964(4) 0.4412(2) 0.119(5) Uani 1 1 d G U . . .
C3 C 0.6162(6) 0.9053(5) 0.46488(18) 0.124(6) Uani 1 1 d G U . . .
H3 H 0.604620 0.920855 0.478181 0.149 Uiso 1 1 calc DR U . . .
C2 C 0.6549(6) 0.8868(6) 0.4652(4) 0.129(7) Uani 1 1 d G U . . .
H2 H 0.673762 0.887876 0.478780 0.155 Uiso 1 1 calc R U . . .
C1 C 0.6604(5) 0.8665(6) 0.4417(5) 0.122(7) Uani 1 1 d G U . . .
H1 H 0.683622 0.851623 0.436788 0.147 Uiso 1 1 calc R U . . .
N3 N 0.5498(7) 0.9022(5) 0.4174(5) 0.097(4) Uani 1 1 d . U . . .
N4 N 0.5024(6) 0.9017(5) 0.3849(5) 0.074(4) Uani 1 1 d . U . . .
N5 N 0.5287(6) 0.8798(5) 0.3718(4) 0.070(4) Uani 1 1 d . U . . .
N6 N 0.5232(5) 0.7153(6) 0.2175(5) 0.055(4) Uani 1 1 d . U . . .
N7 N 0.5123(6) 0.7002(6) 0.2387(5) 0.054(4) Uani 1 1 d . U . . .
N8 N 0.5600(6) 0.6496(6) 0.2342(4) 0.058(3) Uani 1 1 d . U . . .
N9 N 0.6100(6) 0.6027(6) 0.2261(5) 0.061(4) Uani 1 1 d . U . . .
N10 N 0.6169(6) 0.6211(6) 0.2033(4) 0.055(4) Uani 1 1 d . U . . .
N11 N 0.3685(6) 0.8801(6) 0.1587(5) 0.063(4) Uani 1 1 d . U . . .
N12 N 0.3406(6) 0.8927(6) 0.1756(5) 0.057(4) Uani 1 1 d . U . . .
N13 N 0.3096(7) 0.9256(7) 0.1416(5) 0.074(4) Uani 1 1 d . U . . .
N14 N 0.2808(8) 0.9525(7) 0.1056(5) 0.086(5) Uani 1 1 d . U . . .
N15 N 0.3128(8) 0.9385(7) 0.0922(5) 0.087(4) Uani 1 1 d . U . . .
N16 N 0.2565(5) 0.9159(6) 0.3224(4) 0.053(4) Uani 1 1 d . U . . .
N17 N 0.2715(6) 0.9417(6) 0.3403(4) 0.054(4) Uani 1 1 d . U . . .
N18 N 0.2087(6) 0.9718(5) 0.3411(4) 0.059(4) Uani 1 1 d . U . . .
N19 N 0.1450(6) 0.9992(6) 0.3385(5) 0.060(4) Uani 1 1 d . U . . .
N20 N 0.1361(6) 0.9736(6) 0.3190(4) 0.058(4) Uani 1 1 d . U . . .
C02W C 0.5599(10) 0.9132(8) 0.4395(7) 0.108(5) Uani 1 1 d . U . . .
C4 C 0.5384(9) 0.9355(7) 0.4556(6) 0.106(5) Uani 1 1 d . U . . .
H4 H 0.548828 0.942286 0.471856 0.127 Uiso 1 1 calc R U . . .
C5 C 0.5018(9) 0.9483(8) 0.4484(6) 0.106(6) Uani 1 1 d . U . . .
H5 H 0.485666 0.964086 0.459545 0.127 Uiso 1 1 calc R U . . .
C6 C 0.4873(9) 0.9378(7) 0.4234(6) 0.097(5) Uani 1 1 d . U . . .
H6 H 0.461733 0.946631 0.417445 0.117 Uiso 1 1 calc R U . . .
C7 C 0.4670(8) 0.9083(6) 0.3724(5) 0.069(5) Uani 1 1 d . U . . .
H7 H 0.444606 0.923017 0.378954 0.083 Uiso 1 1 calc R U . . .
C8 C 0.4686(7) 0.8912(6) 0.3501(5) 0.057(4) Uani 1 1 d . U . . .
C9 C 0.5087(7) 0.8730(6) 0.3504(6) 0.063(5) Uani 1 1 d . U . . .
H9 H 0.519446 0.857873 0.336593 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4342(7) 0.8831(7) 0.3318(5) 0.055(4) Uani 1 1 d . U . . .
C11 C 0.4396(7) 0.8626(7) 0.3083(5) 0.052(4) Uani 1 1 d . U . . .
H11 H 0.465559 0.851717 0.304738 0.062 Uiso 1 1 calc R U . . .
C12 C 0.4104(7) 0.8574(7) 0.2906(5) 0.051(4) Uani 1 1 d . U . . .
C13 C 0.3725(7) 0.8723(7) 0.2974(5) 0.054(4) Uani 1 1 d . U . . .
H13 H 0.351302 0.869839 0.285372 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3638(7) 0.8897(7) 0.3195(5) 0.054(4) Uani 1 1 d . U . . .
C15 C 0.3962(7) 0.8972(7) 0.3368(5) 0.050(4) Uani 1 1 d . U . . .
H15 H 0.391223 0.911977 0.351886 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2872(7) 0.8936(7) 0.3147(5) 0.056(5) Uani 1 1 d . U . . .
H16 H 0.285320 0.871803 0.303010 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3246(7) 0.9073(7) 0.3268(5) 0.053(4) Uani 1 1 d . U . . .
C18 C 0.3110(7) 0.9383(7) 0.3425(5) 0.056(4) Uani 1 1 d . U . . .
H18 H 0.327560 0.954444 0.353118 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2458(8) 0.9715(8) 0.3512(6) 0.062(4) Uani 1 1 d . U . . .
C20 C 0.2575(8) 0.9961(8) 0.3686(6) 0.070(4) Uani 1 1 d . U . . .
H20 H 0.284547 0.994039 0.374564 0.084 Uiso 1 1 calc R U . . .
C21 C 0.2321(7) 1.0262(8) 0.3796(6) 0.070(4) Uani 1 1 d . U . . .
H21 H 0.239100 1.042994 0.393507 0.084 Uiso 1 1 calc R U . . .
C22 C 0.1942(7) 1.0272(8) 0.3663(6) 0.072(5) Uani 1 1 d . U . . .
H22 H 0.176633 1.049529 0.368866 0.086 Uiso 1 1 calc R U . . .
C23 C 0.1828(7) 0.9981(8) 0.3506(6) 0.063(4) Uani 1 1 d . U . . .
C24 C 0.1113(7) 1.0222(7) 0.3455(6) 0.063(5) Uani 1 1 d . U . . .
H24 H 0.109712 1.041916 0.358574 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0812(7) 1.0104(7) 0.3295(6) 0.063(5) Uani 1 1 d . U . . .
H25 H 0.054186 1.020138 0.329101 0.075 Uiso 1 1 calc R U . . .
C026 C 0.5125(9) 0.9140(7) 0.4087(6) 0.089(5) Uani 1 1 d . U . . .
C26 C 0.0985(7) 0.9802(7) 0.3133(6) 0.059(5) Uani 1 1 d . U . . .
H26 H 0.084343 0.966792 0.300068 0.071 Uiso 1 1 calc R U . . .
C27 C 0.4159(7) 0.8380(7) 0.2668(6) 0.050(4) Uani 1 1 d . U . . .
C28 C 0.4422(7) 0.8037(7) 0.2641(6) 0.052(4) Uani 1 1 d . U . . .
H28 H 0.455559 0.791557 0.278152 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4467(7) 0.7898(7) 0.2398(6) 0.048(4) Uani 1 1 d . U . . .
C30 C 0.4292(7) 0.8074(7) 0.2176(5) 0.052(4) Uani 1 1 d . U . . .
H30 H 0.435115 0.797025 0.201237 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4037(7) 0.8396(7) 0.2206(6) 0.051(4) Uani 1 1 d . U . . .
C32 C 0.3995(7) 0.8528(7) 0.2444(6) 0.052(4) Uani 1 1 d . U . . .
H32 H 0.382723 0.875926 0.246263 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4772(7) 0.7554(7) 0.2342(5) 0.050(4) Uani 1 1 d . U . . .
C34 C 0.4833(7) 0.7234(7) 0.2507(6) 0.054(4) Uani 1 1 d . U . . .
H34 H 0.470615 0.718621 0.266623 0.065 Uiso 1 1 calc R U . . .
C35 C 0.5013(7) 0.7478(7) 0.2135(6) 0.054(5) Uani 1 1 d . U . . .
H35 H 0.501971 0.763788 0.198544 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5314(7) 0.6649(7) 0.2499(6) 0.058(4) Uani 1 1 d . U . . .
C37 C 0.5235(7) 0.6502(7) 0.2727(6) 0.059(4) Uani 1 1 d . U . . .
H37 H 0.503583 0.662311 0.283189 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5451(7) 0.6163(7) 0.2809(6) 0.066(5) Uani 1 1 d . U . . .
H38 H 0.538251 0.604145 0.296687 0.079 Uiso 1 1 calc R U . . .
C39 C 0.5745(8) 0.6009(8) 0.2674(6) 0.065(5) Uani 1 1 d . U . . .
H39 H 0.590721 0.579362 0.273519 0.078 Uiso 1 1 calc R U . . .
C40 C 0.5807(8) 0.6180(8) 0.2436(6) 0.063(4) Uani 1 1 d . U . . .
C41 C 0.6364(7) 0.5705(7) 0.2277(6) 0.064(5) Uani 1 1 d . U . . .
H41 H 0.638650 0.552520 0.241686 0.077 Uiso 1 1 calc R U . . .
C42 C 0.6581(7) 0.5686(8) 0.2064(6) 0.061(5) Uani 1 1 d . U . . .
H42 H 0.676948 0.548404 0.201533 0.073 Uiso 1 1 calc R U . . .
C43 C 0.6475(7) 0.6011(7) 0.1936(6) 0.057(5) Uani 1 1 d . U . . .
H43 H 0.660904 0.609473 0.178562 0.069 Uiso 1 1 calc R U . . .
C44 C 0.3829(7) 0.8573(7) 0.1984(6) 0.055(4) Uani 1 1 d . U . . .
C45 C 0.3481(7) 0.8807(7) 0.1996(6) 0.057(4) Uani 1 1 d . U . . .
H45 H 0.332727 0.886976 0.214316 0.069 Uiso 1 1 calc R U . . .
C46 C 0.3931(7) 0.8578(7) 0.1735(6) 0.054(5) Uani 1 1 d . U . . .
H46 H 0.415769 0.843600 0.166955 0.065 Uiso 1 1 calc R U . . .
C47 C 0.3087(8) 0.9197(8) 0.1655(7) 0.069(4) Uani 1 1 d . U . . .
C48 C 0.2825(8) 0.9371(8) 0.1832(6) 0.069(5) Uani 1 1 d . U . . .
H48 H 0.283153 0.931473 0.200851 0.083 Uiso 1 1 calc R U . . .
C49 C 0.2547(8) 0.9642(8) 0.1715(6) 0.075(5) Uani 1 1 d . U . . .
H49 H 0.237480 0.980066 0.181979 0.090 Uiso 1 1 calc R U . . .
C50 C 0.2523(9) 0.9679(8) 0.1463(6) 0.077(5) Uani 1 1 d . U . . .
H50 H 0.231478 0.983308 0.138588 0.093 Uiso 1 1 calc R U . . .
C51 C 0.2800(9) 0.9492(9) 0.1326(7) 0.077(4) Uani 1 1 d . U . . .
C52 C 0.2514(10) 0.9700(9) 0.0893(7) 0.094(6) Uani 1 1 d . U . . .
H52 H 0.227399 0.982991 0.094932 0.113 Uiso 1 1 calc R U . . .
C53 C 0.2623(10) 0.9656(10) 0.0642(7) 0.101(6) Uani 1 1 d . U . . .
H53 H 0.247691 0.971327 0.049101 0.122 Uiso 1 1 calc R U . . .
C54 C 0.3020(10) 0.9498(10) 0.0676(7) 0.100(6) Uani 1 1 d . U . . .
H54 H 0.320255 0.947104 0.053718 0.120 Uiso 1 1 calc R U . . .
C55 C 0.6418(11) 0.7217(11) 0.2704(8) 0.097(6) Uani 1 1 d . U . . .
C56 C 0.6146(18) 0.6810(16) 0.1055(10) 0.155(7) Uani 1 1 d . U . . .
C57 C 0.2699(8) 0.7867(7) 0.1184(5) 0.250(7) Uani 1 1 d D U . . .
C58 C 0.4789(12) 0.9360(12) 0.1604(9) 0.109(6) Uani 1 1 d . U . . .
O15 O 0.5374(5) 0.8664(6) 0.2731(5) 0.102(6) Uani 1 1 d . U . . .
C59 C 0.5306(9) 0.9080(9) 0.2728(7) 0.106(7) Uani 1 1 d D U . . .
H59A H 0.552887 0.922873 0.281132 0.127 Uiso 1 1 calc R U . . .
H59B H 0.504755 0.914983 0.281158 0.127 Uiso 1 1 calc R U . . .
C60 C 0.5291(9) 0.9168(9) 0.2438(6) 0.109(7) Uani 1 1 d D U . . .
H60A H 0.556348 0.924056 0.237513 0.131 Uiso 1 1 calc R U . . .
H60B H 0.510585 0.939552 0.240290 0.131 Uiso 1 1 calc R U . . .
C61 C 0.5138(8) 0.8777(7) 0.2302(7) 0.102(7) Uani 1 1 d D U . . .
H61A H 0.484004 0.875602 0.230046 0.122 Uiso 1 1 calc R U . . .
H61B H 0.524631 0.874867 0.212772 0.122 Uiso 1 1 calc R U . . .
C62 C 0.5338(9) 0.8482(9) 0.2493(7) 0.103(7) Uani 1 1 d D U . . .
H62A H 0.517227 0.823474 0.250785 0.123 Uiso 1 1 calc R U . . .
H62B H 0.560890 0.840388 0.243038 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb01 O3 2.434(19) . ?
Tb01 O4 2.36(2) . ?
Tb01 O7 2.389(14) . ?
Tb01 N6 2.55(2) . ?
Tb01 N8 2.61(2) . ?
Tb01 N10 2.500(19) . ?
Tb01 N16 2.480(18) 16_655 ?
Tb01 N18 2.60(2) 16_655 ?
Tb01 N20 2.516(18) 16_655 ?
Tb02 O8 2.38(2) . ?
Tb02 O11 2.403(19) . ?
Tb02 O14 2.427(17) . ?
Tb02 N1 2.316(17) 15_465 ?
Tb02 N3 2.61(2) 15_465 ?
Tb02 N5 2.50(2) 15_465 ?
Tb02 N11 2.44(2) . ?
Tb02 N13 2.55(2) . ?
Tb02 N15 2.49(3) . ?
S1 O1 1.47(2) . ?
S1 O2 1.38(2) . ?
S1 O3 1.423(19) . ?
S1 C55 1.67(4) . ?
S2 O4 1.40(2) . ?
S2 O5 1.46(2) . ?
S2 O6 1.63(3) . ?
S2 C56 1.87(5) . ?
S3 O8 1.42(2) . ?
S3 O9 1.43(3) . ?
S3 O10 1.44(2) . ?
S3 C58 1.91(4) . ?
S4 O11 1.469(14) . ?
S4 O12 1.493(15) . ?
S4 O13 1.496(15) . ?
S4 C57 1.84(2) . ?
F1 C55 1.36(4) . ?
F2 C55 1.32(4) . ?
F3 C55 1.28(3) . ?
F4 C56 1.28(5) . ?
F5 C56 1.26(5) . ?
F6 C56 1.53(6) . ?
F7 C57 1.351(15) . ?
F8 C57 1.361(15) . ?
F9 C57 1.363(15) . ?
F10 C58 1.31(4) . ?
F11 C58 1.19(4) . ?
F12 C58 1.29(4) . ?
O7 H7A 0.8529 . ?
O7 H7B 0.8527 . ?
O14 H14A 0.8636 . ?
O14 H14B 0.8657 . ?
N1 N2 1.4200 . ?
N1 C1 1.4200 . ?
N2 C3 1.4200 . ?
N2 C02W 1.37(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.4200 . ?
C2 H2 0.9500 . ?
C2 C1 1.4200 . ?
C1 H1 0.9500 . ?
N3 C02W 1.27(4) . ?
N3 C026 1.37(4) . ?
N4 N5 1.33(3) . ?
N4 C7 1.36(3) . ?
N4 C026 1.36(4) . ?
N5 C9 1.33(3) . ?
N6 N7 1.28(3) . ?
N6 C35 1.31(3) . ?
N7 C34 1.38(3) . ?
N7 C36 1.45(3) . ?
N8 C36 1.36(3) . ?
N8 C40 1.35(3) . ?
N9 N10 1.36(3) . ?
N9 C40 1.43(3) . ?
N9 C41 1.38(3) . ?
N10 C43 1.31(3) . ?
N11 N12 1.35(3) . ?
N11 C46 1.35(3) . ?
N12 C45 1.35(3) . ?
N12 C47 1.48(3) . ?
N13 C47 1.27(3) . ?
N13 C51 1.34(3) . ?
N14 N15 1.36(3) . ?
N14 C51 1.43(4) . ?
N14 C52 1.42(4) . ?
N15 C54 1.40(4) . ?
N16 N17 1.36(3) . ?
N16 C16 1.32(3) . ?
N17 C18 1.32(3) . ?
N17 C19 1.42(3) . ?
N18 C19 1.34(3) . ?
N18 C23 1.32(3) . ?
N19 N20 1.36(3) . ?
N19 C23 1.41(3) . ?
N19 C24 1.40(3) . ?
N20 C26 1.30(3) . ?
C02W C4 1.33(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.34(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.44(4) . ?
C6 H6 0.9500 . ?
C6 C026 1.39(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.31(3) . ?
C8 C9 1.46(3) . ?
C8 C10 1.52(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.42(3) . ?
C10 C15 1.37(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.35(3) . ?
C12 C13 1.40(3) . ?
C12 C27 1.42(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.33(3) . ?
C14 C15 1.43(3) . ?
C14 C17 1.47(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.46(3) . ?
C17 C18 1.39(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.29(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.43(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.44(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.32(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.36(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.43(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.44(3) . ?
C27 C32 1.39(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(3) . ?
C29 C30 1.43(3) . ?
C29 C33 1.55(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.37(3) . ?
C31 C32 1.33(3) . ?
C31 C44 1.48(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.38(3) . ?
C33 C35 1.37(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.32(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.40(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.31(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.39(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.33(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.32(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.39(3) . ?
C44 C46 1.35(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.40(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.42(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.33(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.32(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.38(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.43(4) . ?
C54 H54 0.9500 . ?
O15 C59 1.39(3) . ?
O15 C62 1.39(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.56(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.56(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.55(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 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
O3 Tb01 N6 73.1(6) . . ?
O3 Tb01 N8 70.1(6) . . ?
O3 Tb01 N10 91.8(6) . . ?
O3 Tb01 N16 77.0(7) . 16_655 ?
O3 Tb01 N18 131.0(6) . 16_655 ?
O3 Tb01 N20 141.3(7) . 16_655 ?
O4 Tb01 O3 142.2(7) . . ?
O4 Tb01 O7 71.3(7) . . ?
O4 Tb01 N6 142.1(7) . . ?
O4 Tb01 N8 131.1(7) . . ?
O4 Tb01 N10 77.9(7) . . ?
O4 Tb01 N16 94.0(7) . 16_655 ?
O4 Tb01 N18 70.3(7) . 16_655 ?
O4 Tb01 N20 73.5(8) . 16_655 ?
O7 Tb01 O3 70.8(6) . . ?
O7 Tb01 N6 139.6(6) . . ?
O7 Tb01 N8 119.8(6) . . ?
O7 Tb01 N10 74.7(6) . . ?
O7 Tb01 N16 75.4(6) . 16_655 ?
O7 Tb01 N18 119.0(6) . 16_655 ?
O7 Tb01 N20 140.6(6) . 16_655 ?
N6 Tb01 N8 61.6(7) . . ?
N6 Tb01 N18 73.8(7) . 16_655 ?
N10 Tb01 N6 124.2(7) . . ?
N10 Tb01 N8 62.7(7) . . ?
N10 Tb01 N18 136.9(6) . 16_655 ?
N10 Tb01 N20 81.0(6) . 16_655 ?
N16 Tb01 N6 79.4(6) 16_655 . ?
N16 Tb01 N8 134.5(7) 16_655 . ?
N16 Tb01 N10 150.0(6) 16_655 . ?
N16 Tb01 N18 62.2(6) 16_655 16_655 ?
N16 Tb01 N20 124.7(7) 16_655 16_655 ?
N18 Tb01 N8 121.3(6) 16_655 . ?
N20 Tb01 N6 79.8(6) 16_655 . ?
N20 Tb01 N8 72.8(7) 16_655 . ?
N20 Tb01 N18 62.9(6) 16_655 16_655 ?
O8 Tb02 O11 141.1(8) . . ?
O8 Tb02 O14 71.2(7) . . ?
O8 Tb02 N3 70.1(6) . 15_465 ?
O8 Tb02 N5 72.4(6) . 15_465 ?
O8 Tb02 N11 78.5(7) . . ?
O8 Tb02 N13 125.4(7) . . ?
O8 Tb02 N15 139.9(7) . . ?
O11 Tb02 O14 70.6(8) . . ?
O11 Tb02 N3 134.3(8) . 15_465 ?
O11 Tb02 N5 142.0(8) . 15_465 ?
O11 Tb02 N11 84.5(8) . . ?
O11 Tb02 N13 74.4(8) . . ?
O11 Tb02 N15 77.6(9) . . ?
O14 Tb02 N3 115.0(6) . 15_465 ?
O14 Tb02 N5 141.8(6) . 15_465 ?
O14 Tb02 N11 73.6(7) . . ?
O14 Tb02 N13 126.1(7) . . ?
O14 Tb02 N15 140.7(7) . . ?
N1 Tb02 O8 99.7(6) 15_465 . ?
N1 Tb02 O11 73.8(8) 15_465 . ?
N1 Tb02 O14 70.8(6) 15_465 . ?
N1 Tb02 N3 66.9(8) 15_465 15_465 ?
N1 Tb02 N5 127.3(7) 15_465 15_465 ?
N1 Tb02 N11 142.7(6) 15_465 . ?
N1 Tb02 N13 134.4(7) 15_465 . ?
N1 Tb02 N15 78.8(7) 15_465 . ?
N5 Tb02 N3 61.4(8) 15_465 15_465 ?
N5 Tb02 N13 69.0(7) 15_465 . ?
N11 Tb02 N3 141.2(7) . 15_465 ?
N11 Tb02 N5 88.2(7) . 15_465 ?
N11 Tb02 N13 63.4(8) . . ?
N11 Tb02 N15 126.1(8) . . ?
N13 Tb02 N3 118.8(7) . 15_465 ?
N15 Tb02 N3 72.7(6) . 15_465 ?
N15 Tb02 N5 77.0(7) . 15_465 ?
N15 Tb02 N13 63.0(9) . . ?
O1 S1 C55 102.9(18) . . ?
O2 S1 O1 113.2(13) . . ?
O2 S1 O3 117.7(13) . . ?
O2 S1 C55 105.6(15) . . ?
O3 S1 O1 111.8(11) . . ?
O3 S1 C55 103.8(15) . . ?
O4 S2 O5 118.9(17) . . ?
O4 S2 O6 108.7(16) . . ?
O4 S2 C56 105(2) . . ?
O5 S2 O6 112.3(19) . . ?
O5 S2 C56 111(2) . . ?
O6 S2 C56 98(2) . . ?
O8 S3 O9 115.4(16) . . ?
O8 S3 O10 115.4(13) . . ?
O8 S3 C58 98.8(16) . . ?
O9 S3 O10 113.8(16) . . ?
O9 S3 C58 109.1(17) . . ?
O10 S3 C58 101.9(17) . . ?
O11 S4 O12 117.7(17) . . ?
O11 S4 O13 117.4(17) . . ?
O11 S4 C57 104.5(15) . . ?
O12 S4 O13 113.4(19) . . ?
O12 S4 C57 101.1(15) . . ?
O13 S4 C57 98.5(15) . . ?
S1 O3 Tb01 157.3(10) . . ?
S2 O4 Tb01 173.6(17) . . ?
Tb01 O7 H7A 127.8 . . ?
Tb01 O7 H7B 127.7 . . ?
H7A O7 H7B 104.5 . . ?
S3 O8 Tb02 170.2(13) . . ?
S4 O11 Tb02 150.5(18) . . ?
Tb02 O14 H14A 127.8 . . ?
Tb02 O14 H14B 127.8 . . ?
H14A O14 H14B 104.4 . . ?
N2 N1 Tb02 107.6(9) . 16_655 ?
N2 N1 C1 108.0 . . ?
C1 N1 Tb02 143.2(10) . 16_655 ?
N1 N2 C3 108.0 . . ?
C02W N2 N1 140.7(19) . . ?
C02W N2 C3 111.3(19) . . ?
N2 C3 H3 126.0 . . ?
C2 C3 N2 108.0 . . ?
C2 C3 H3 126.0 . . ?
C3 C2 H2 126.0 . . ?
C3 C2 C1 108.0 . . ?
C1 C2 H2 126.0 . . ?
N1 C1 C2 108.0 . . ?
N1 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
C02W N3 Tb02 123(2) . 16_655 ?
C02W N3 C026 118(3) . . ?
C026 N3 Tb02 119(2) . 16_655 ?
N5 N4 C7 114(3) . . ?
N5 N4 C026 119(2) . . ?
C026 N4 C7 127(3) . . ?
N4 N5 Tb02 123.5(18) . 16_655 ?
N4 N5 C9 102(2) . . ?
C9 N5 Tb02 134.0(18) . 16_655 ?
N7 N6 Tb01 121.4(15) . . ?
N7 N6 C35 108(2) . . ?
C35 N6 Tb01 130.9(19) . . ?
N6 N7 C34 112(2) . . ?
N6 N7 C36 123(2) . . ?
C34 N7 C36 124(2) . . ?
C36 N8 Tb01 122.7(17) . . ?
C40 N8 Tb01 121.6(17) . . ?
C40 N8 C36 115(2) . . ?
N10 N9 C40 121(2) . . ?
N10 N9 C41 107(2) . . ?
C41 N9 C40 131(2) . . ?
N9 N10 Tb01 120.7(15) . . ?
C43 N10 Tb01 134.2(19) . . ?
C43 N10 N9 104(2) . . ?
N12 N11 Tb02 122.9(17) . . ?
C46 N11 Tb02 135.4(19) . . ?
C46 N11 N12 102(2) . . ?
N11 N12 C45 114(2) . . ?
N11 N12 C47 116(2) . . ?
C45 N12 C47 130(2) . . ?
C47 N13 Tb02 122(2) . . ?
C47 N13 C51 115(3) . . ?
C51 N13 Tb02 123(2) . . ?
N15 N14 C51 120(3) . . ?
N15 N14 C52 111(3) . . ?
C52 N14 C51 128(3) . . ?
N14 N15 Tb02 120(2) . . ?
N14 N15 C54 101(3) . . ?
C54 N15 Tb02 139(2) . . ?
N17 N16 Tb01 122.5(14) . 15_465 ?
C16 N16 Tb01 131.0(18) . 15_465 ?
C16 N16 N17 106.4(19) . . ?
N16 N17 C19 119.6(19) . . ?
C18 N17 N16 112(2) . . ?
C18 N17 C19 128(2) . . ?
C19 N18 Tb01 122.2(16) . 15_465 ?
C23 N18 Tb01 120.5(16) . 15_465 ?
C23 N18 C19 117(2) . . ?
N20 N19 C23 121(2) . . ?
N20 N19 C24 111(2) . . ?
C24 N19 C23 127(2) . . ?
N19 N20 Tb01 119.1(14) . 15_465 ?
C26 N20 Tb01 133.6(17) . 15_465 ?
C26 N20 N19 106(2) . . ?
N3 C02W N2 101(3) . . ?
N3 C02W C4 127(4) . . ?
C4 C02W N2 132(3) . . ?
C02W C4 H4 120.6 . . ?
C02W C4 C5 119(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 119(3) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 121.7 . . ?
C026 C6 C5 117(3) . . ?
C026 C6 H6 121.7 . . ?
N4 C7 H7 125.5 . . ?
C8 C7 N4 109(3) . . ?
C8 C7 H7 125.5 . . ?
C7 C8 C9 102(3) . . ?
C7 C8 C10 128(2) . . ?
C9 C8 C10 128(2) . . ?
N5 C9 C8 113(3) . . ?
N5 C9 H9 123.4 . . ?
C8 C9 H9 123.4 . . ?
C11 C10 C8 123(2) . . ?
C15 C10 C8 121(2) . . ?
C15 C10 C11 116(2) . . ?
C10 C11 H11 117.7 . . ?
C12 C11 C10 125(2) . . ?
C12 C11 H11 117.7 . . ?
C11 C12 C13 115(3) . . ?
C11 C12 C27 125(2) . . ?
C13 C12 C27 120(2) . . ?
C12 C13 H13 117.4 . . ?
C14 C13 C12 125(3) . . ?
C14 C13 H13 117.4 . . ?
C13 C14 C15 118(2) . . ?
C13 C14 C17 126(2) . . ?
C15 C14 C17 115(2) . . ?
C10 C15 C14 121(2) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N16 C16 H16 125.0 . . ?
N16 C16 C17 110(2) . . ?
C17 C16 H16 125.0 . . ?
C16 C17 C14 120(2) . . ?
C18 C17 C14 137(2) . . ?
C18 C17 C16 102(2) . . ?
N17 C18 C17 109(2) . . ?
N17 C18 H18 125.3 . . ?
C17 C18 H18 125.3 . . ?
N18 C19 N17 113(2) . . ?
C20 C19 N17 123(2) . . ?
C20 C19 N18 124(2) . . ?
C19 C20 H20 118.2 . . ?
C19 C20 C21 124(3) . . ?
C21 C20 H20 118.2 . . ?
C20 C21 H21 125.2 . . ?
C20 C21 C22 110(2) . . ?
C22 C21 H21 125.2 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122(2) . . ?
C23 C22 H22 118.8 . . ?
N18 C23 N19 115(2) . . ?
N18 C23 C22 122(2) . . ?
C22 C23 N19 121(2) . . ?
N19 C24 H24 127.4 . . ?
C25 C24 N19 105(2) . . ?
C25 C24 H24 127.4 . . ?
C24 C25 H25 127.0 . . ?
C24 C25 C26 106(2) . . ?
C26 C25 H25 127.0 . . ?
N3 C026 C6 121(3) . . ?
N4 C026 N3 116(3) . . ?
N4 C026 C6 123(3) . . ?
N20 C26 C25 111(2) . . ?
N20 C26 H26 124.3 . . ?
C25 C26 H26 124.3 . . ?
C12 C27 C28 122(3) . . ?
C32 C27 C12 123(2) . . ?
C32 C27 C28 116(3) . . ?
C27 C28 H28 122.5 . . ?
C29 C28 C27 115(2) . . ?
C29 C28 H28 122.5 . . ?
C28 C29 C30 126(2) . . ?
C28 C29 C33 120(2) . . ?
C30 C29 C33 114(2) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 C29 118(3) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 C44 120(3) . . ?
C32 C31 C30 115(3) . . ?
C32 C31 C44 124(2) . . ?
C27 C32 H32 115.1 . . ?
C31 C32 C27 130(3) . . ?
C31 C32 H32 115.1 . . ?
C34 C33 C29 123(2) . . ?
C35 C33 C29 131(2) . . ?
C35 C33 C34 106(2) . . ?
N7 C34 C33 104(2) . . ?
N7 C34 H34 128.1 . . ?
C33 C34 H34 128.1 . . ?
N6 C35 C33 110(3) . . ?
N6 C35 H35 124.9 . . ?
C33 C35 H35 124.9 . . ?
N8 C36 N7 111(2) . . ?
C37 C36 N7 125(3) . . ?
C37 C36 N8 124(3) . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118(3) . . ?
C38 C37 H37 120.8 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 122(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 121.9 . . ?
C38 C39 C40 116(3) . . ?
C40 C39 H39 121.9 . . ?
N8 C40 N9 113(3) . . ?
N8 C40 C39 125(3) . . ?
C39 C40 N9 123(2) . . ?
N9 C41 H41 125.5 . . ?
C42 C41 N9 109(3) . . ?
C42 C41 H41 125.5 . . ?
C41 C42 H42 127.8 . . ?
C43 C42 C41 104(2) . . ?
C43 C42 H42 127.8 . . ?
N10 C43 C42 115(3) . . ?
N10 C43 H43 122.7 . . ?
C42 C43 H43 122.7 . . ?
C45 C44 C31 125(3) . . ?
C46 C44 C31 131(2) . . ?
C46 C44 C45 104(3) . . ?
N12 C45 C44 106(3) . . ?
N12 C45 H45 127.1 . . ?
C44 C45 H45 127.1 . . ?
N11 C46 C44 115(3) . . ?
N11 C46 H46 122.7 . . ?
C44 C46 H46 122.7 . . ?
N13 C47 N12 116(3) . . ?
N13 C47 C48 127(3) . . ?
C48 C47 N12 117(3) . . ?
C47 C48 H48 124.0 . . ?
C47 C48 C49 112(3) . . ?
C49 C48 H48 124.0 . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 122(3) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 H50 121.3 . . ?
C51 C50 C49 117(3) . . ?
C51 C50 H50 121.3 . . ?
N13 C51 N14 113(3) . . ?
C50 C51 N13 126(3) . . ?
C50 C51 N14 121(3) . . ?
N14 C52 H52 124.6 . . ?
C53 C52 N14 111(3) . . ?
C53 C52 H52 124.6 . . ?
C52 C53 H53 130.3 . . ?
C52 C53 C54 99(3) . . ?
C54 C53 H53 130.3 . . ?
N15 C54 C53 117(3) . . ?
N15 C54 H54 121.7 . . ?
C53 C54 H54 121.7 . . ?
F1 C55 S1 113(3) . . ?
F2 C55 S1 115(3) . . ?
F2 C55 F1 101(3) . . ?
F3 C55 S1 116(3) . . ?
F3 C55 F1 107(3) . . ?
F3 C55 F2 104(3) . . ?
F4 C56 S2 102(4) . . ?
F4 C56 F6 118(4) . . ?
F5 C56 S2 107(4) . . ?
F5 C56 F4 129(5) . . ?
F5 C56 F6 97(4) . . ?
F6 C56 S2 101(3) . . ?
F7 C57 S4 95.2(19) . . ?
F7 C57 F8 126(2) . . ?
F7 C57 F9 116(2) . . ?
F8 C57 S4 95.4(19) . . ?
F8 C57 F9 116(2) . . ?
F9 C57 S4 95.0(19) . . ?
F10 C58 S3 109(3) . . ?
F11 C58 S3 116(3) . . ?
F11 C58 F10 109(4) . . ?
F11 C58 F12 110(4) . . ?
F12 C58 S3 106(3) . . ?
F12 C58 F10 105(3) . . ?
C62 O15 C59 114(3) . . ?
O15 C59 H59A 111.5 . . ?
O15 C59 H59B 111.5 . . ?
O15 C59 C60 101(3) . . ?
H59A C59 H59B 109.3 . . ?
C60 C59 H59A 111.5 . . ?
C60 C59 H59B 111.5 . . ?
C59 C60 H60A 110.2 . . ?
C59 C60 H60B 110.2 . . ?
C59 C60 C61 108(3) . . ?
H60A C60 H60B 108.5 . . ?
C61 C60 H60A 110.2 . . ?
C61 C60 H60B 110.2 . . ?
C60 C61 H61A 112.7 . . ?
C60 C61 H61B 112.7 . . ?
H61A C61 H61B 110.2 . . ?
C62 C61 C60 95(2) . . ?
C62 C61 H61A 112.7 . . ?
C62 C61 H61B 112.7 . . ?
O15 C62 C61 110(2) . . ?
O15 C62 H62A 109.6 . . ?
O15 C62 H62B 109.6 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?

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
Tb01 N6 N7 C34 173.1(14) . . . . ?
Tb01 N6 N7 C36 -1(3) . . . . ?
Tb01 N6 C35 C33 -170.9(15) . . . . ?
Tb01 N8 C36 N7 6(3) . . . . ?
Tb01 N8 C36 C37 -171(2) . . . . ?
Tb01 N8 C40 N9 -10(3) . . . . ?
Tb01 N8 C40 C39 171(2) . . . . ?
Tb01 N10 C43 C42 176.8(18) . . . . ?
Tb01 N16 N17 C18 -171.6(16) 15_465 . . . ?
Tb01 N16 N17 C19 0(3) 15_465 . . . ?
Tb01 N16 C16 C17 172.0(16) 15_465 . . . ?
Tb01 N18 C19 N17 5(3) 15_465 . . . ?
Tb01 N18 C19 C20 -176(2) 15_465 . . . ?
Tb01 N18 C23 N19 -10(3) 15_465 . . . ?
Tb01 N18 C23 C22 -176(2) 15_465 . . . ?
Tb01 N20 C26 C25 165.2(18) 15_465 . . . ?
Tb02 N1 N2 C3 -170.2(6) 16_655 . . . ?
Tb02 N1 N2 C02W 10.3(11) 16_655 . . . ?
Tb02 N1 C1 C2 164.4(9) 16_655 . . . ?
Tb02 N3 C02W N2 -8.5(13) 16_655 . . . ?
Tb02 N3 C02W C4 170.5(13) 16_655 . . . ?
Tb02 N3 C026 N4 8.8(15) 16_655 . . . ?
Tb02 N3 C026 C6 -170.3(11) 16_655 . . . ?
Tb02 N5 C9 C8 -171.1(11) 16_655 . . . ?
Tb02 N11 N12 C45 -175.2(15) . . . . ?
Tb02 N11 N12 C47 0(3) . . . . ?
Tb02 N11 C46 C44 175.1(16) . . . . ?
Tb02 N13 C47 N12 -8(3) . . . . ?
Tb02 N13 C47 C48 169(2) . . . . ?
Tb02 N13 C51 N14 10(3) . . . . ?
Tb02 N13 C51 C50 -170(2) . . . . ?
Tb02 N15 C54 C53 168(2) . . . . ?
O1 S1 O3 Tb01 31(3) . . . . ?
O1 S1 C55 F1 -61(3) . . . . ?
O1 S1 C55 F2 -176(2) . . . . ?
O1 S1 C55 F3 63(3) . . . . ?
O2 S1 O3 Tb01 -103(3) . . . . ?
O2 S1 C55 F1 57(3) . . . . ?
O2 S1 C55 F2 -57(3) . . . . ?
O2 S1 C55 F3 -179(3) . . . . ?
O3 S1 C55 F1 -178(2) . . . . ?
O3 S1 C55 F2 67(3) . . . . ?
O3 S1 C55 F3 -54(3) . . . . ?
O4 S2 C56 F4 76(4) . . . . ?
O4 S2 C56 F5 -62(4) . . . . ?
O4 S2 C56 F6 -162(3) . . . . ?
O5 S2 C56 F4 -54(4) . . . . ?
O5 S2 C56 F5 168(4) . . . . ?
O5 S2 C56 F6 68(4) . . . . ?
O6 S2 C56 F4 -172(3) . . . . ?
O6 S2 C56 F5 50(4) . . . . ?
O6 S2 C56 F6 -50(3) . . . . ?
O11 S4 C57 F7 68(2) . . . . ?
O11 S4 C57 F8 -58(2) . . . . ?
O11 S4 C57 F9 -175(2) . . . . ?
O12 S4 O11 Tb02 -47(4) . . . . ?
O12 S4 C57 F7 -54(2) . . . . ?
O12 S4 C57 F8 179(2) . . . . ?
O12 S4 C57 F9 62(2) . . . . ?
O13 S4 O11 Tb02 94(4) . . . . ?
O13 S4 C57 F7 -170(2) . . . . ?
O13 S4 C57 F8 63(2) . . . . ?
O13 S4 C57 F9 -54(2) . . . . ?
N1 N2 C3 C2 0.0 . . . . ?
N1 N2 C02W N3 -1.3(16) . . . . ?
N1 N2 C02W C4 179.7(11) . . . . ?
N2 N1 C1 C2 0.0 . . . . ?
N2 C3 C2 C1 0.0 . . . . ?
N2 C02W C4 C5 179.0(14) . . . . ?
C3 N2 C02W N3 179.2(6) . . . . ?
C3 N2 C02W C4 0.3(19) . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C1 N1 N2 C3 0.0 . . . . ?
C1 N1 N2 C02W -179.5(10) . . . . ?
N3 C02W C4 C5 0(2) . . . . ?
N4 N5 C9 C8 -0.2(16) . . . . ?
N4 C7 C8 C9 0.7(15) . . . . ?
N4 C7 C8 C10 166.5(18) . . . . ?
N5 N4 C7 C8 -0.9(18) . . . . ?
N5 N4 C026 N3 -0.5(19) . . . . ?
N5 N4 C026 C6 178.5(14) . . . . ?
N6 N7 C34 C33 0(3) . . . . ?
N6 N7 C36 N8 -3(3) . . . . ?
N6 N7 C36 C37 174(2) . . . . ?
N7 N6 C35 C33 4(3) . . . . ?
N7 C36 C37 C38 -179(2) . . . . ?
N8 C36 C37 C38 -2(4) . . . . ?
N9 N10 C43 C42 8(3) . . . . ?
N9 C41 C42 C43 6(3) . . . . ?
N10 N9 C40 N8 4(3) . . . . ?
N10 N9 C40 C39 -177(2) . . . . ?
N10 N9 C41 C42 -1(3) . . . . ?
N11 N12 C45 C44 -2(3) . . . . ?
N11 N12 C47 N13 5(3) . . . . ?
N11 N12 C47 C48 -172(2) . . . . ?
N12 N11 C46 C44 -3(3) . . . . ?
N12 C47 C48 C49 177(2) . . . . ?
N13 C47 C48 C49 0(4) . . . . ?
N14 N15 C54 C53 -8(4) . . . . ?
N14 C52 C53 C54 -8(3) . . . . ?
N15 N14 C51 N13 -11(4) . . . . ?
N15 N14 C51 C50 170(3) . . . . ?
N15 N14 C52 C53 4(4) . . . . ?
N16 N17 C18 C17 -4(3) . . . . ?
N16 N17 C19 N18 -3(3) . . . . ?
N16 N17 C19 C20 178(3) . . . . ?
N16 C16 C17 C14 -174(2) . . . . ?
N16 C16 C17 C18 2(3) . . . . ?
N17 N16 C16 C17 -4(3) . . . . ?
N17 C19 C20 C21 180(3) . . . . ?
N18 C19 C20 C21 1(5) . . . . ?
N19 N20 C26 C25 -1(3) . . . . ?
N19 C24 C25 C26 0(3) . . . . ?
N20 N19 C23 N18 2(4) . . . . ?
N20 N19 C23 C22 168(3) . . . . ?
N20 N19 C24 C25 -1(3) . . . . ?
C02W N2 C3 C2 179.7(7) . . . . ?
C02W N3 C026 N4 -179.8(12) . . . . ?
C02W N3 C026 C6 1.1(17) . . . . ?
C02W C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C026 1(2) . . . . ?
C5 C6 C026 N3 -1(2) . . . . ?
C5 C6 C026 N4 179.5(14) . . . . ?
C7 N4 N5 Tb02 172.8(10) . . . 16_655 ?
C7 N4 N5 C9 0.6(16) . . . . ?
C7 N4 C026 N3 177.6(12) . . . . ?
C7 N4 C026 C6 -3(2) . . . . ?
C7 C8 C9 N5 -0.3(16) . . . . ?
C7 C8 C10 C11 -177(2) . . . . ?
C7 C8 C10 C15 6(3) . . . . ?
C8 C10 C11 C12 -175(2) . . . . ?
C8 C10 C15 C14 180(2) . . . . ?
C9 C8 C10 C11 -15(3) . . . . ?
C9 C8 C10 C15 168(2) . . . . ?
C10 C8 C9 N5 -166.1(19) . . . . ?
C10 C11 C12 C13 -3(4) . . . . ?
C10 C11 C12 C27 178(2) . . . . ?
C11 C10 C15 C14 2(3) . . . . ?
C11 C12 C13 C14 -1(4) . . . . ?
C11 C12 C27 C28 36(4) . . . . ?
C11 C12 C27 C32 -138(3) . . . . ?
C12 C13 C14 C15 6(4) . . . . ?
C12 C13 C14 C17 177(2) . . . . ?
C12 C27 C28 C29 -176(2) . . . . ?
C12 C27 C32 C31 176(2) . . . . ?
C13 C12 C27 C28 -143(2) . . . . ?
C13 C12 C27 C32 43(3) . . . . ?
C13 C14 C15 C10 -6(4) . . . . ?
C13 C14 C17 C16 24(4) . . . . ?
C13 C14 C17 C18 -150(3) . . . . ?
C14 C17 C18 N17 176(3) . . . . ?
C15 C10 C11 C12 2(4) . . . . ?
C15 C14 C17 C16 -164(2) . . . . ?
C15 C14 C17 C18 22(4) . . . . ?
C16 N16 N17 C18 5(3) . . . . ?
C16 N16 N17 C19 176(2) . . . . ?
C16 C17 C18 N17 1(3) . . . . ?
C17 C14 C15 C10 -179(2) . . . . ?
C18 N17 C19 N18 167(2) . . . . ?
C18 N17 C19 C20 -12(5) . . . . ?
C19 N17 C18 C17 -174(2) . . . . ?
C19 N18 C23 N19 176(2) . . . . ?
C19 N18 C23 C22 11(4) . . . . ?
C19 C20 C21 C22 -6(4) . . . . ?
C20 C21 C22 C23 14(4) . . . . ?
C21 C22 C23 N18 -17(5) . . . . ?
C21 C22 C23 N19 178(3) . . . . ?
C23 N18 C19 N17 179(2) . . . . ?
C23 N18 C19 C20 -3(4) . . . . ?
C23 N19 N20 Tb01 7(3) . . . 15_465 ?
C23 N19 N20 C26 176(2) . . . . ?
C23 N19 C24 C25 -175(2) . . . . ?
C24 N19 N20 Tb01 -167.6(16) . . . 15_465 ?
C24 N19 N20 C26 1(3) . . . . ?
C24 N19 C23 N18 176(2) . . . . ?
C24 N19 C23 C22 -18(4) . . . . ?
C24 C25 C26 N20 1(3) . . . . ?
C026 N3 C02W N2 -179.5(8) . . . . ?
C026 N3 C02W C4 0(2) . . . . ?
C026 N4 N5 Tb02 -8.8(19) . . . 16_655 ?
C026 N4 N5 C9 179.1(13) . . . . ?
C026 N4 C7 C8 -179.2(14) . . . . ?
C27 C12 C13 C14 178(2) . . . . ?
C27 C28 C29 C30 3(3) . . . . ?
C27 C28 C29 C33 174.6(18) . . . . ?
C28 C27 C32 C31 2(4) . . . . ?
C28 C29 C30 C31 -4(3) . . . . ?
C28 C29 C33 C34 38(3) . . . . ?
C28 C29 C33 C35 -146(3) . . . . ?
C29 C30 C31 C32 4(3) . . . . ?
C29 C30 C31 C44 -176(2) . . . . ?
C29 C33 C34 N7 180(2) . . . . ?
C29 C33 C35 N6 179(2) . . . . ?
C30 C29 C33 C34 -150(2) . . . . ?
C30 C29 C33 C35 27(3) . . . . ?
C30 C31 C32 C27 -3(4) . . . . ?
C30 C31 C44 C45 159(2) . . . . ?
C30 C31 C44 C46 -26(4) . . . . ?
C31 C44 C45 N12 177(2) . . . . ?
C31 C44 C46 N11 -174(2) . . . . ?
C32 C27 C28 C29 -2(3) . . . . ?
C32 C31 C44 C45 -21(4) . . . . ?
C32 C31 C44 C46 154(3) . . . . ?
C33 C29 C30 C31 -176.2(19) . . . . ?
C34 N7 C36 N8 -177(2) . . . . ?
C34 N7 C36 C37 1(4) . . . . ?
C34 C33 C35 N6 -4(3) . . . . ?
C35 N6 N7 C34 -3(3) . . . . ?
C35 N6 N7 C36 -177(2) . . . . ?
C35 C33 C34 N7 3(2) . . . . ?
C36 N7 C34 C33 174(2) . . . . ?
C36 N8 C40 N9 179(2) . . . . ?
C36 N8 C40 C39 0(4) . . . . ?
C36 C37 C38 C39 5(4) . . . . ?
C37 C38 C39 C40 -5(4) . . . . ?
C38 C39 C40 N8 3(4) . . . . ?
C38 C39 C40 N9 -176(2) . . . . ?
C40 N8 C36 N7 177(2) . . . . ?
C40 N8 C36 C37 -1(4) . . . . ?
C40 N9 N10 Tb01 4(3) . . . . ?
C40 N9 N10 C43 175(2) . . . . ?
C40 N9 C41 C42 -179(2) . . . . ?
C41 N9 N10 Tb01 -174.5(14) . . . . ?
C41 N9 N10 C43 -4(2) . . . . ?
C41 N9 C40 N8 -178(2) . . . . ?
C41 N9 C40 C39 1(4) . . . . ?
C41 C42 C43 N10 -8(3) . . . . ?
C44 C31 C32 C27 177(2) . . . . ?
C45 N12 C47 N13 179(2) . . . . ?
C45 N12 C47 C48 2(4) . . . . ?
C45 C44 C46 N11 1(3) . . . . ?
C46 N11 N12 C45 3(2) . . . . ?
C46 N11 N12 C47 178.1(19) . . . . ?
C46 C44 C45 N12 0(3) . . . . ?
C47 N12 C45 C44 -177(2) . . . . ?
C47 N13 C51 N14 -176(2) . . . . ?
C47 N13 C51 C50 4(4) . . . . ?
C47 C48 C49 C50 7(4) . . . . ?
C48 C49 C50 C51 -8(4) . . . . ?
C49 C50 C51 N13 3(5) . . . . ?
C49 C50 C51 N14 -178(3) . . . . ?
C51 N13 C47 N12 178(2) . . . . ?
C51 N13 C47 C48 -5(4) . . . . ?
C51 N14 N15 Tb02 6(3) . . . . ?
C51 N14 N15 C54 -177(2) . . . . ?
C51 N14 C52 C53 -177(3) . . . . ?
C52 N14 N15 Tb02 -174.4(18) . . . . ?
C52 N14 N15 C54 2(3) . . . . ?
C52 N14 C51 N13 170(3) . . . . ?
C52 N14 C51 C50 -9(5) . . . . ?
C52 C53 C54 N15 10(4) . . . . ?
C55 S1 O3 Tb01 141(3) . . . . ?
C57 S4 O11 Tb02 -158(3) . . . . ?
O15 C59 C60 C61 28(3) . . . . ?
C59 O15 C62 C61 -13(3) . . . . ?
C59 C60 C61 C62 -33(3) . . . . ?
C60 C61 C62 O15 28(3) . . . . ?
C62 O15 C59 C60 -10(3) . . . . ?

_platon_squeeze_void_probe_radius 1.20
# start Validation Reply Form
_vrf_THETM01_sj-l6-tb_sq         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals of this giant supramolecular assembly diffract very
weekl in nature, possibly due to a large amount of amorphous solvents and
highly-disordered counter ions existing in the unit cell. There was just no
significant diffraction intensity at high angles even though we optimized the
measurement based on synchrotron radiations.
;
_vrf_PLAT342_sj-l6-tb_sq         
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0375 Ang.
RESPONSE: Although the I/sigma of low angle is very high, the poor 
diffraction quality of high angle due to the large unit cell volume and 
small crystal size, which leads to the observed low C-C precision.
;
_vrf_PLAT420_sj-l6-tb_sq         
;
PROBLEM: D-H Bond Without Acceptor O7 --H7A . Please Check
RESPONSE: The presence of a large number of highly disordered solvents 
and counter ions in the crystal cell can provide receptors for hydrogen bond, 
but this part of the diffraction contribution had been removed by the 
SQUEEZE routine in the PLATON software package.
;
_vrf_PLAT910_sj-l6-tb_sq         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 14 Note
RESPONSE: These reflections are likely overexposed and were omitted
from the refinement and integration.
;
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2413381'
loop_
_audit_author_name
_audit_author_address
'FAN YIN'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-12-25 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_1_sq                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals of this giant supramolecular assembly diffract very weakly in nature, possibly due to a large amount of amorphous  solvents existing in the unit cell. Only few reflections at high angles(Theta >39.97)  were observed and the data was trimmed accordingly. 
;
_vrf_PLAT342_1_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02123 Ang.
RESPONSE: Although the I/sigma of low angle is very high, the poor  diffraction quality of high angle due to the large unit cell volume and  small crystal size, which leads to a decrease in bonding accuracy.
;
_vrf_PLAT420_1_sq                
;
PROBLEM: D-H Bond Without Acceptor  O10      --H10A     .     Please Check
RESPONSE: The presence of a large number of highly disordered solvents  and counter ions in the crystal cell can provide receptors for hydrogen bond,  but this part of the diffraction contribution had been removed by the  SQUEEZE routine in the PLATON software package.
;
# Added during the CSD deposition process: Wednesday 25 December 2024 12:01 PM
# end Validation Reply Form

_audit_creation_date             2024-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C121 H90 F27 La4 N40 O34 S9'
_chemical_formula_sum            'C121 H90 F27 La4 N40 O34 S9'
_chemical_formula_weight         4005.50
_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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   28.7537(6)
_cell_length_b                   29.1048(16)
_cell_length_c                   36.8307(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.712(2)
_cell_angle_gamma                90
_cell_volume                     30669(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30753
_cell_measurement_temperature    293.0(2)
_cell_measurement_theta_max      50.5260
_cell_measurement_theta_min      2.4720
_shelx_estimated_absorpt_T_max   0.483
_shelx_estimated_absorpt_T_min   0.258
_exptl_absorpt_coefficient_mu    5.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             7932
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76296
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        39.971
_diffrn_reflns_theta_max         39.971
_diffrn_reflns_theta_min         2.411
_diffrn_ambient_temperature      293.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -52.00   0.50    4.00    --  -46.52 136.00-158.00   96
  2  ω     75.00 119.00   0.50    4.00    --   46.52 136.00-158.00   88
  3  ω     73.00 118.00   0.50    4.00    --   46.52 134.00  23.00   90
  4  ω     41.00  66.00   0.50    4.00    --   46.52-136.00 137.00   50
  5  ω    -55.00 -29.00   0.50    4.00    --  -97.00 136.00-158.00   52
  6  ω   -105.50 -61.00   0.50    4.00    --  -97.00 136.00-158.00   89
  7  ω   -123.00 -84.00   0.50    4.00    --  -97.00-134.00 -43.00   78
  8  ω   -147.00-122.00   0.50    4.00    --  -97.00-136.00 137.00   50
  9  ω     49.00  75.00   0.50    4.00    --  106.17-134.00 -43.00   52
 10  ω     76.00 103.00   0.50    4.00    --  106.17-136.00 137.00   54
 11  ω    -29.00  27.00   0.50    4.00    --  -46.52  19.00 120.00  112
 12  ω    -16.00  21.00   0.50    4.00    --   46.52 -19.00-180.00   74
 13  ω      9.00  34.00   0.50    4.00    --   46.52 -38.00-180.00   50
 14  ω    -29.00  22.00   0.50    4.00    --   46.52 -19.00 -60.00  102
 15  ω    -27.00   1.00   0.50    4.00    --   46.52 -38.00-180.00   56
 16  ω    -52.00 -24.00   0.50    4.00    --  -97.00  61.00 -60.00   56
 17  ω    -54.00 -24.00   0.50    4.00    --  -97.00  45.00-120.00   60
 18  ω   -172.00 -88.00   0.50    4.00    --  -97.00 -30.00 150.00  168
 19  ω    -97.00 -72.00   0.50    4.00    --  -97.00 134.00  23.00   50
 20  ω    -51.00 -24.00   0.50    4.00    --  -97.00  45.00-150.00   54
 21  ω    -57.00 -31.00   0.50    4.00    --  -97.00 125.00 -60.00   52
 22  ω    -94.50 -27.00   0.50    4.00    --  -97.00 106.00  34.49  135
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13461
_reflns_number_total             18025
_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       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2146
_refine_ls_number_reflns         18025
_refine_ls_number_restraints     2451
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0975
_refine_ls_restrained_S_all      1.122
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.2798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 F27A-C1A = F25-C1A = F26-C1A
 1.26 with sigma of 0.02
 S9-O30 = S9-O31A = S9-O31B = S9-O32A = S9-O32B
 1.47 with sigma of 0.02
 F27A-C1A = F25-C1A = F26-C1A = F26-C1B = F25-C1B = F27B-C1B
 1.26 with sigma of 0.02
 S1-C114 = S7-C119 = S9-C1A = S9-C1B = S9-C1A
 1.86 with sigma of 0.02
 F7-C114 = F8-C114 = F9-C114
 1.26 with sigma of 0.02
 F9-S1
 2.56 with sigma of 0.02
 F26-F27B = F26-F25 = F27B-F25
 2.2 with sigma of 0.02
 F26-F27A \\sim F27A-F25
 with sigma of 0.02
 F26-F25 \\sim F25-F27B
 with sigma of 0.02
 F26-F27B \\sim F27B-F25
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
5. Others
 Sof(F27A)=Sof(O31A)=Sof(O32A)=Sof(C1A)=1-FVAR(1)
 Sof(F27B)=Sof(O31B)=Sof(O32B)=Sof(C1B)=FVAR(1)
6.a Riding coordinates:
 O33(H33A,H33B), O18(H18A,H18B)
6.b Rotating group:
 O34(H34A,H34B), O10(H10A,H10B), O17(H17A,H17B), O25(H25A,H25B), O26(H26A,H26B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13),
 C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C30(H30), C32(H32), C34(H34), C35(H35), C37(H37),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
  C52(H52), C51(H51), C50(H50), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C61(H61), C62(H62), C63(H63), C65(H65), C67(H67), C69(H69),
  C71(H71), C73(H73), C75(H75), C76(H76), C78(H78), C79(H79), C80(H80),
 C83(H83), C84(H84), C85(H85), C87(H87), C89(H89), C91(H91), C93(H93), C94(H94),
  C96(H96), C97(H97), C98(H98), C100(H100), C101(H101), C102(H102), C104(H104),
 C105(H105), C107(H107), C108(H108), C109(H109), C111(H111), C112(H112),
 C113(H113)
6.d Fitted hexagon refined as free rotating group:
 C49(N13,C53,C52,C51,C50)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La01 La 0.12885(2) 0.63722(4) 0.45971(2) 0.1099(4) Uani 1 1 d . U . . .
La02 La 0.28756(3) 0.77091(4) 0.77175(2) 0.1252(5) Uani 1 1 d . U . . .
La03 La 0.48428(3) 0.75497(4) 0.37061(2) 0.1186(4) Uani 1 1 d . U . . .
La04 La 0.64623(3) 0.66871(4) 0.68862(2) 0.1325(5) Uani 1 1 d . U . . .
S1 S 0.06086(19) 0.7382(3) 0.40689(16) 0.181(2) Uani 1 1 d D U . . .
S2 S 0.09411(15) 0.5082(2) 0.44717(14) 0.1503(17) Uani 1 1 d . U . . .
S3 S 0.25298(14) 0.60253(19) 0.43505(13) 0.1349(15) Uani 1 1 d . U . . .
S4 S 0.40446(16) 0.8146(2) 0.73534(15) 0.1581(18) Uani 1 1 d . U . . .
S5 S 0.2647(2) 0.6650(3) 0.8303(2) 0.186(2) Uani 1 1 d . U . . .
S6 S 0.52600(15) 0.6245(2) 0.71818(13) 0.1485(16) Uani 1 1 d . U . . .
S7 S 0.7077(2) 0.7726(3) 0.74045(17) 0.198(2) Uani 1 1 d D U . . .
S8 S 0.36391(17) 0.7973(2) 0.40307(17) 0.1667(19) Uani 1 1 d . U . . .
S9 S 0.5092(2) 0.6473(3) 0.3142(3) 0.215(3) Uani 1 1 d D U . . .
F1 F 0.1137(5) 0.4254(6) 0.4263(4) 0.271(7) Uani 1 1 d . U . . .
F2 F 0.1461(4) 0.4791(6) 0.3988(4) 0.248(6) Uani 1 1 d . U . . .
F3 F 0.1731(5) 0.4645(6) 0.4500(4) 0.248(6) Uani 1 1 d . U . . .
F4 F 0.2458(6) 0.5159(6) 0.4286(5) 0.261(6) Uani 1 1 d . U . . .
F5 F 0.2708(5) 0.5379(6) 0.4800(5) 0.265(6) Uani 1 1 d . U . . .
F6 F 0.3163(5) 0.5406(6) 0.4384(5) 0.286(7) Uani 1 1 d . U . . .
F7 F 0.0637(7) 0.7936(8) 0.4583(5) 0.324(9) Uani 1 1 d D U . . .
F8 F 0.0186(8) 0.8119(9) 0.4124(7) 0.361(10) Uani 1 1 d D U . . .
F9 F -0.0080(6) 0.7551(8) 0.4390(6) 0.323(9) Uani 1 1 d D U . . .
F10 F 0.3731(6) 0.8681(6) 0.6830(4) 0.259(6) Uani 1 1 d . U . . .
F11 F 0.4427(5) 0.8783(6) 0.6997(5) 0.276(7) Uani 1 1 d . U . . .
F12 F 0.3908(6) 0.9014(6) 0.7326(5) 0.267(6) Uani 1 1 d . U . . .
F13 F 0.3489(5) 0.6356(6) 0.8463(5) 0.285(7) Uani 1 1 d . U . . .
F14 F 0.3201(6) 0.6189(6) 0.7941(6) 0.295(8) Uani 1 1 d . U . . .
F15 F 0.3010(5) 0.5826(6) 0.8464(6) 0.283(7) Uani 1 1 d . U . . .
F16 F 0.4664(6) 0.5607(6) 0.7212(5) 0.283(7) Uani 1 1 d . U . . .
F17 F 0.4982(5) 0.5650(5) 0.6699(4) 0.254(6) Uani 1 1 d . U . . .
F18 F 0.5334(7) 0.5350(6) 0.7183(5) 0.269(7) Uani 1 1 d . U . . .
F19 F 0.7526(7) 0.8466(8) 0.7406(5) 0.318(8) Uani 1 1 d . U . . .
F20 F 0.7719(6) 0.7915(8) 0.7121(6) 0.309(8) Uani 1 1 d . U . . .
F21 F 0.7083(7) 0.8321(7) 0.6889(5) 0.311(9) Uani 1 1 d . U . . .
F22 F 0.3861(7) 0.8551(7) 0.4527(6) 0.283(7) Uani 1 1 d . U . . .
F23 F 0.3714(7) 0.8833(7) 0.4044(6) 0.296(7) Uani 1 1 d . U . . .
F24 F 0.3176(6) 0.8583(7) 0.4317(6) 0.322(8) Uani 1 1 d . U . . .
F25 F 0.4265(5) 0.6176(5) 0.3114(5) 0.294(6) Uani 1 1 d D U . . .
F26 F 0.4807(5) 0.5688(5) 0.3023(5) 0.286(6) Uani 1 1 d D U . . .
F27A F 0.4742(8) 0.5974(8) 0.3557(7) 0.271(9) Uani 0.603(15) 1 d D U P A 2
F27B F 0.4526(12) 0.6148(13) 0.2588(6) 0.338(15) Uani 0.397(15) 1 d D U P A 1
O33 O 0.5506(3) 0.7002(4) 0.3943(3) 0.140(3) Uani 1 1 d . U . . .
H33A H 0.580246 0.709744 0.388557 0.210 Uiso 1 1 d R U . . .
H33B H 0.555446 0.699515 0.419947 0.210 Uiso 1 1 d R U . . .
O34 O 0.4854(3) 0.8410(4) 0.3596(3) 0.163(4) Uani 1 1 d . U . . .
H34A H 0.511887 0.864936 0.369055 0.244 Uiso 1 1 d R U . . .
H34B H 0.459303 0.861375 0.344697 0.244 Uiso 1 1 d R U . . .
O1 O 0.0799(3) 0.7035(4) 0.4304(3) 0.144(3) Uani 1 1 d . U . . .
O2 O 0.1024(6) 0.7698(6) 0.3922(4) 0.235(6) Uani 1 1 d . U . . .
O3 O 0.0303(6) 0.7251(7) 0.3786(5) 0.251(7) Uani 1 1 d . U . . .
O4 O 0.1208(3) 0.5507(4) 0.4492(3) 0.134(3) Uani 1 1 d . U . . .
O5 O 0.0534(3) 0.5067(5) 0.4199(3) 0.174(4) Uani 1 1 d . U . . .
O6 O 0.0871(4) 0.4887(4) 0.4823(3) 0.168(4) Uani 1 1 d . U . . .
O7 O 0.2065(2) 0.6046(4) 0.4474(2) 0.117(3) Uani 1 1 d . U . . .
O8 O 0.2539(3) 0.6034(5) 0.3970(3) 0.179(5) Uani 1 1 d . U . . .
O9 O 0.2864(3) 0.6309(4) 0.4548(3) 0.150(4) Uani 1 1 d . U . . .
O10 O 0.0996(3) 0.6892(4) 0.5093(2) 0.127(3) Uani 1 1 d . U . . .
H10A H 0.117073 0.714077 0.523100 0.190 Uiso 1 1 d R U . . .
H10B H 0.068534 0.688575 0.518812 0.190 Uiso 1 1 d R U . . .
O11 O 0.3573(3) 0.8114(4) 0.7461(2) 0.140(3) Uani 1 1 d . U . . .
O12 O 0.4397(4) 0.8215(5) 0.7645(4) 0.182(5) Uani 1 1 d . U . . .
O13 O 0.4144(3) 0.7824(5) 0.7074(3) 0.173(4) Uani 1 1 d . U . . .
O14 O 0.2852(3) 0.7078(5) 0.8157(3) 0.158(4) Uani 1 1 d . U . . .
O15 O 0.2284(5) 0.6460(6) 0.8081(5) 0.241(7) Uani 1 1 d . U . . .
O16 O 0.2519(5) 0.6661(6) 0.8667(5) 0.244(7) Uani 1 1 d . U . . .
O17 O 0.2215(3) 0.7141(4) 0.7514(3) 0.138(3) Uani 1 1 d . U . . .
H17A H 0.226545 0.687656 0.762235 0.206 Uiso 1 1 d R U . . .
H17B H 0.221597 0.707453 0.728318 0.206 Uiso 1 1 d R U . . .
O18 O 0.2858(3) 0.8573(4) 0.7811(3) 0.156(4) Uani 1 1 d . U . . .
H18A H 0.287954 0.871939 0.801132 0.234 Uiso 1 1 d R U . . .
H18B H 0.283163 0.878159 0.764792 0.234 Uiso 1 1 d R U . . .
O19 O 0.5706(3) 0.6299(4) 0.7023(3) 0.154(4) Uani 1 1 d . U . . .
O20 O 0.4896(4) 0.6509(5) 0.6992(3) 0.166(4) Uani 1 1 d . U . . .
O21 O 0.5290(4) 0.6278(5) 0.7579(3) 0.181(5) Uani 1 1 d . U . . .
O22 O 0.6899(4) 0.7376(5) 0.7153(3) 0.171(4) Uani 1 1 d . U . . .
O23 O 0.6648(5) 0.8036(6) 0.7537(4) 0.213(5) Uani 1 1 d . U . . .
O24 O 0.7365(5) 0.7561(6) 0.7705(4) 0.230(6) Uani 1 1 d . U . . .
O25 O 0.6741(3) 0.7181(4) 0.6383(2) 0.143(3) Uani 1 1 d . U . . .
H25A H 0.689899 0.743266 0.640592 0.215 Uiso 1 1 d R U . . .
H25B H 0.669816 0.713409 0.615082 0.215 Uiso 1 1 d R U . . .
O26 O 0.6583(3) 0.5799(5) 0.6999(3) 0.187(4) Uani 1 1 d . U . . .
H26A H 0.663447 0.565760 0.720612 0.280 Uiso 1 1 d R U . . .
H26B H 0.657957 0.558340 0.683573 0.280 Uiso 1 1 d R U . . .
O27 O 0.4116(3) 0.7930(4) 0.3948(3) 0.147(3) Uani 1 1 d . U . . .
O28 O 0.3285(5) 0.7976(6) 0.3709(5) 0.232(6) Uani 1 1 d . U . . .
O29 O 0.3521(4) 0.7669(5) 0.4314(4) 0.184(5) Uani 1 1 d . U . . .
O30 O 0.4888(4) 0.6885(5) 0.3271(4) 0.178(4) Uani 1 1 d D U . . .
O31A O 0.5174(10) 0.6541(10) 0.2752(6) 0.224(10) Uani 0.603(15) 1 d D U P A 2
O31B O 0.5425(16) 0.6324(19) 0.2886(15) 0.239(12) Uani 0.397(15) 1 d D U P A 1
O32A O 0.5546(8) 0.6304(10) 0.3302(9) 0.231(9) Uani 0.603(15) 1 d D U P A 2
O32B O 0.5235(17) 0.6193(15) 0.3470(10) 0.246(10) Uani 0.397(15) 1 d D U P A 1
N1 N 0.0393(4) 0.6166(5) 0.4571(3) 0.128(4) Uani 1 1 d . U . . .
N2 N 0.0196(3) 0.5899(5) 0.4813(3) 0.122(3) Uani 1 1 d . U . . .
N3 N 0.0902(4) 0.5924(4) 0.5180(3) 0.110(3) Uani 1 1 d . U . . .
N4 N 0.1635(3) 0.6010(4) 0.5520(3) 0.106(3) Uani 1 1 d . U . . .
N5 N 0.1808(3) 0.6099(4) 0.5198(3) 0.104(3) Uani 1 1 d . U . . .
N6 N 0.3171(4) 0.7020(5) 0.7327(3) 0.123(3) Uani 1 1 d . U . . .
N7 N 0.3635(4) 0.6901(4) 0.7353(3) 0.116(3) Uani 1 1 d . U . . .
N8 N 0.3726(4) 0.7291(5) 0.7890(3) 0.129(4) Uani 1 1 d . U . . .
N9 N 0.3805(4) 0.7691(6) 0.8445(4) 0.153(4) Uani 1 1 d . U . . .
N10 N 0.3407(4) 0.7934(6) 0.8328(3) 0.155(4) Uani 1 1 d . U . . .
N11 N 0.5966(4) 0.6354(5) 0.6290(3) 0.124(3) Uani 1 1 d . U . . .
N12 N 0.6132(3) 0.6246(4) 0.5969(3) 0.113(3) Uani 1 1 d . U . . .
N14 N 0.7571(5) 0.6263(6) 0.6660(5) 0.175(5) Uani 1 1 d . U . . .
N15 N 0.7376(5) 0.6523(7) 0.6905(4) 0.170(5) Uani 1 1 d . U . . .
N16 N 0.4558(4) 0.6884(4) 0.4126(3) 0.113(3) Uani 1 1 d . U . . .
N17 N 0.4100(4) 0.6770(4) 0.4105(3) 0.109(3) Uani 1 1 d . U . . .
N18 N 0.4020(3) 0.7082(5) 0.3538(3) 0.117(3) Uani 1 1 d . U . . .
N19 N 0.3939(5) 0.7459(6) 0.2972(4) 0.154(4) Uani 1 1 d . U . . .
N20 N 0.4311(4) 0.7714(6) 0.3061(3) 0.154(4) Uani 1 1 d . U . . .
N21 N 0.1101(4) 0.6203(6) 0.3876(3) 0.143(4) Uani 1 1 d . U . . .
N22 N 0.1314(4) 0.6480(6) 0.3628(3) 0.141(4) Uani 1 1 d . U . . .
N23 N 0.1754(3) 0.6858(5) 0.4078(3) 0.118(3) Uani 1 1 d . U . . .
N24 N 0.2197(4) 0.7221(4) 0.4562(3) 0.107(3) Uani 1 1 d . U . . .
N25 N 0.1876(3) 0.7075(5) 0.4788(3) 0.117(3) Uani 1 1 d . U . . .
N26 N 0.2698(4) 0.7955(5) 0.7037(3) 0.135(4) Uani 1 1 d . U . . .
N27 N 0.2276(4) 0.8046(5) 0.6857(4) 0.146(4) Uani 1 1 d . U . . .
N28 N 0.2028(4) 0.8092(5) 0.7440(4) 0.147(4) Uani 1 1 d . U . . .
N29 N 0.1816(5) 0.8102(5) 0.8026(4) 0.146(4) Uani 1 1 d . U . . .
N30 N 0.2200(4) 0.7884(5) 0.8149(3) 0.137(4) Uani 1 1 d . U . . .
N31 N 0.5835(4) 0.7327(5) 0.6680(3) 0.126(3) Uani 1 1 d . U . . .
N32 N 0.5503(4) 0.7466(5) 0.6893(4) 0.123(3) Uani 1 1 d . U . . .
N33 N 0.5960(4) 0.7137(5) 0.7385(3) 0.135(4) Uani 1 1 d . U . . .
N34 N 0.6434(5) 0.6795(6) 0.7849(4) 0.163(4) Uani 1 1 d . U . . .
N35 N 0.6620(4) 0.6541(7) 0.7604(4) 0.165(5) Uani 1 1 d . U . . .
N36 N 0.4978(4) 0.7858(5) 0.4382(3) 0.126(3) Uani 1 1 d . U . . .
N37 N 0.5409(4) 0.7960(5) 0.4563(3) 0.123(3) Uani 1 1 d . U . . .
N38 N 0.5679(4) 0.7991(5) 0.3987(4) 0.130(4) Uani 1 1 d . U . . .
N39 N 0.5926(4) 0.7922(5) 0.3415(4) 0.139(4) Uani 1 1 d . U . . .
N40 N 0.5525(5) 0.7712(5) 0.3286(4) 0.147(4) Uani 1 1 d . U . . .
C1 C 0.0036(4) 0.6210(6) 0.4311(4) 0.140(5) Uani 1 1 d . U . . .
H1 H 0.005036 0.638139 0.409905 0.168 Uiso 1 1 calc R U . . .
C1A C 0.4666(6) 0.6012(6) 0.3212(7) 0.264(6) Uani 0.603(15) 1 d D U P A 2
C1B C 0.4615(8) 0.6084(8) 0.2936(7) 0.269(7) Uani 0.397(15) 1 d D U P A 1
C2 C -0.0351(5) 0.5977(7) 0.4391(4) 0.143(5) Uani 1 1 d . U . . .
H2 H -0.063641 0.597231 0.424879 0.172 Uiso 1 1 calc R U . . .
C3 C -0.0255(4) 0.5760(6) 0.4704(4) 0.134(5) Uani 1 1 d . U . . .
H3 H -0.044445 0.556212 0.482167 0.161 Uiso 1 1 calc R U . . .
C4 C 0.0478(5) 0.5772(6) 0.5153(4) 0.112(4) Uani 1 1 d . U . . .
C5 C 0.0262(4) 0.5557(6) 0.5423(4) 0.127(4) Uani 1 1 d . U . . .
H5 H -0.004806 0.546256 0.539263 0.152 Uiso 1 1 calc R U . . .
C6 C 0.0543(5) 0.5493(6) 0.5739(4) 0.132(4) Uani 1 1 d . U . . .
H6 H 0.041345 0.534942 0.593135 0.159 Uiso 1 1 calc R U . . .
C7 C 0.0999(5) 0.5625(6) 0.5795(4) 0.134(4) Uani 1 1 d . U . . .
H7 H 0.118687 0.557435 0.601193 0.161 Uiso 1 1 calc R U . . .
C8 C 0.1156(4) 0.5842(5) 0.5493(4) 0.110(4) Uani 1 1 d . U . . .
C9 C 0.1957(4) 0.6036(5) 0.5810(4) 0.105(4) Uani 1 1 d . U . . .
H9 H 0.191076 0.599004 0.605387 0.126 Uiso 1 1 calc R U . . .
C10 C 0.2369(4) 0.6145(5) 0.5671(3) 0.098(3) Uani 1 1 d . U . . .
C11 C 0.2256(4) 0.6191(5) 0.5299(3) 0.103(4) Uani 1 1 d . U . . .
H11 H 0.246873 0.627553 0.513667 0.124 Uiso 1 1 calc R U . . .
C12 C 0.2829(4) 0.6251(5) 0.5882(3) 0.096(3) Uani 1 1 d . U . . .
C13 C 0.2875(4) 0.6385(5) 0.6238(3) 0.095(3) Uani 1 1 d . U . . .
H13 H 0.261287 0.637750 0.636713 0.114 Uiso 1 1 calc R U . . .
C14 C 0.3312(4) 0.6537(5) 0.6423(3) 0.096(3) Uani 1 1 d . U . . .
C15 C 0.3701(4) 0.6509(5) 0.6215(3) 0.095(3) Uani 1 1 d . U . . .
H15 H 0.399334 0.658714 0.632802 0.114 Uiso 1 1 calc R U . . .
C16 C 0.3670(4) 0.6372(4) 0.5852(3) 0.087(3) Uani 1 1 d . U . . .
C17 C 0.3227(4) 0.6246(5) 0.5688(3) 0.096(4) Uani 1 1 d . U . . .
H17 H 0.319448 0.615756 0.544383 0.116 Uiso 1 1 calc R U . . .
C18 C 0.3370(4) 0.6674(5) 0.6796(4) 0.100(4) Uani 1 1 d . U . . .
C19 C 0.3016(4) 0.6874(5) 0.6998(4) 0.114(4) Uani 1 1 d . U . . .
H19 H 0.270465 0.689756 0.690465 0.136 Uiso 1 1 calc R U . . .
C20 C 0.3743(5) 0.6708(5) 0.7040(4) 0.117(4) Uani 1 1 d . U . . .
H20 H 0.404066 0.660947 0.699929 0.140 Uiso 1 1 calc R U . . .
C21 C 0.3926(5) 0.6995(6) 0.7678(4) 0.120(4) Uani 1 1 d . U . . .
C22 C 0.4335(5) 0.6775(6) 0.7753(4) 0.138(5) Uani 1 1 d . U . . .
H22 H 0.444416 0.657188 0.758649 0.166 Uiso 1 1 calc R U . . .
C23 C 0.4582(5) 0.6856(7) 0.8078(4) 0.143(5) Uani 1 1 d . U . . .
H23 H 0.485971 0.670151 0.814687 0.171 Uiso 1 1 calc R U . . .
C24 C 0.4407(6) 0.7177(7) 0.8305(4) 0.148(5) Uani 1 1 d . U . . .
H24 H 0.457942 0.726741 0.852057 0.178 Uiso 1 1 calc R U . . .
C25 C 0.3995(6) 0.7351(7) 0.8212(5) 0.143(4) Uani 1 1 d . U . . .
C26 C 0.3973(6) 0.7850(8) 0.8771(5) 0.177(6) Uani 1 1 d . U . . .
H26 H 0.426037 0.776500 0.889038 0.212 Uiso 1 1 calc R U . . .
C27 C 0.3677(7) 0.8150(9) 0.8907(6) 0.190(6) Uani 1 1 d . U . . .
H27 H 0.369572 0.828532 0.913649 0.228 Uiso 1 1 calc R U . . .
C28 C 0.3337(6) 0.8203(8) 0.8615(5) 0.179(6) Uani 1 1 d . U . . .
H28 H 0.308654 0.840470 0.861771 0.214 Uiso 1 1 calc R U . . .
C29 C 0.4071(4) 0.6394(5) 0.5640(3) 0.091(3) Uani 1 1 d . U . . .
C30 C 0.4515(4) 0.6342(4) 0.5806(3) 0.091(3) Uani 1 1 d . U . . .
H30 H 0.455173 0.629365 0.605674 0.109 Uiso 1 1 calc R U . . .
C31 C 0.4920(4) 0.6358(5) 0.5618(3) 0.093(3) Uani 1 1 d . U . . .
C32 C 0.4861(4) 0.6437(5) 0.5257(3) 0.097(4) Uani 1 1 d . U . . .
H32 H 0.512407 0.645327 0.512892 0.116 Uiso 1 1 calc R U . . .
C33 C 0.4420(4) 0.6497(5) 0.5066(3) 0.094(3) Uani 1 1 d . U . . .
C34 C 0.4028(4) 0.6464(4) 0.5258(3) 0.094(3) Uani 1 1 d . U . . .
H34 H 0.373210 0.648900 0.513295 0.113 Uiso 1 1 calc R U . . .
C35 C 0.4719(4) 0.6793(5) 0.4456(4) 0.106(4) Uani 1 1 d . U . . .
H35 H 0.502818 0.684137 0.454919 0.127 Uiso 1 1 calc R U . . .
C36 C 0.4366(4) 0.6609(5) 0.4666(4) 0.100(3) Uani 1 1 d . U . . .
C37 C 0.3994(5) 0.6611(5) 0.4414(4) 0.112(4) Uani 1 1 d . U . . .
H37 H 0.369700 0.651019 0.445603 0.134 Uiso 1 1 calc R U . . .
C38 C 0.3812(5) 0.6815(6) 0.3777(4) 0.117(4) Uani 1 1 d . U . . .
C39 C 0.3392(4) 0.6595(6) 0.3698(4) 0.128(4) Uani 1 1 d . U . . .
H39 H 0.327315 0.640596 0.387030 0.153 Uiso 1 1 calc R U . . .
C40 C 0.3164(5) 0.6656(7) 0.3379(5) 0.145(5) Uani 1 1 d . U . . .
H40 H 0.287794 0.650939 0.332645 0.174 Uiso 1 1 calc R U . . .
C41 C 0.3328(5) 0.6926(7) 0.3121(4) 0.141(5) Uani 1 1 d . U . . .
H41 H 0.316422 0.696660 0.289250 0.169 Uiso 1 1 calc R U . . .
C42 C 0.3742(5) 0.7131(7) 0.3213(4) 0.132(4) Uani 1 1 d . U . . .
C43 C 0.3797(7) 0.7564(8) 0.2610(5) 0.184(6) Uani 1 1 d . U . . .
H43 H 0.353881 0.743680 0.247496 0.221 Uiso 1 1 calc R U . . .
C44 C 0.4074(6) 0.7865(8) 0.2488(5) 0.187(6) Uani 1 1 d . U . . .
H44 H 0.405682 0.799739 0.225700 0.225 Uiso 1 1 calc R U . . .
C45 C 0.4403(6) 0.7940(8) 0.2783(5) 0.170(6) Uani 1 1 d . U . . .
H45 H 0.466021 0.813317 0.277730 0.204 Uiso 1 1 calc R U . . .
C46 C 0.5384(4) 0.6325(5) 0.5818(4) 0.103(4) Uani 1 1 d . U . . .
C47 C 0.5493(4) 0.6404(5) 0.6180(4) 0.122(4) Uani 1 1 d . U . . .
H47 H 0.527262 0.648316 0.633818 0.146 Uiso 1 1 calc R U . . .
C48 C 0.5790(5) 0.6231(5) 0.5694(4) 0.118(4) Uani 1 1 d . U . . .
H48 H 0.583110 0.616426 0.545271 0.142 Uiso 1 1 calc R U . . .
C49 C 0.6598(2) 0.6146(4) 0.5992(3) 0.143(4) Uani 1 1 d G U . . .
N13 N 0.6869(3) 0.6233(4) 0.6319(2) 0.141(4) Uani 1 1 d G U . . .
C53 C 0.7347(3) 0.6148(5) 0.6349(3) 0.156(5) Uani 1 1 d G U . . .
C52 C 0.7554(3) 0.5975(5) 0.6052(3) 0.180(6) Uani 1 1 d G U . . .
H52 H 0.787374 0.591750 0.607209 0.216 Uiso 1 1 calc R U . . .
C51 C 0.7283(4) 0.5887(4) 0.5726(3) 0.168(5) Uani 1 1 d G U . . .
H51 H 0.742162 0.577115 0.552700 0.201 Uiso 1 1 calc R U . . .
C50 C 0.6805(3) 0.5972(4) 0.5696(2) 0.151(5) Uani 1 1 d G U . . .
H50 H 0.662399 0.591379 0.547717 0.181 Uiso 1 1 calc R U . . .
C54 C 0.8032(6) 0.6151(9) 0.6787(6) 0.195(6) Uani 1 1 d . U . . .
H54 H 0.822882 0.595865 0.667040 0.235 Uiso 1 1 calc R U . . .
C55 C 0.8137(7) 0.6360(9) 0.7095(6) 0.207(7) Uani 1 1 d . U . . .
H55 H 0.841942 0.634956 0.724163 0.249 Uiso 1 1 calc R U . . .
C56 C 0.7736(6) 0.6604(8) 0.7160(6) 0.190(6) Uani 1 1 d . U . . .
H56 H 0.771951 0.680040 0.735695 0.228 Uiso 1 1 calc R U . . .
C57 C 0.0815(6) 0.5926(8) 0.3688(4) 0.165(5) Uani 1 1 d . U . . .
H57 H 0.064976 0.568666 0.378277 0.199 Uiso 1 1 calc R U . . .
C58 C 0.0798(6) 0.6053(8) 0.3303(5) 0.173(6) Uani 1 1 d . U . . .
H58 H 0.061130 0.592460 0.310858 0.208 Uiso 1 1 calc R U . . .
C59 C 0.1099(6) 0.6384(8) 0.3289(5) 0.166(5) Uani 1 1 d . U . . .
H59 H 0.116065 0.653567 0.307656 0.200 Uiso 1 1 calc R U . . .
C60 C 0.1635(5) 0.6808(7) 0.3723(4) 0.132(4) Uani 1 1 d . U . . .
C61 C 0.1888(5) 0.7039(7) 0.3468(4) 0.147(5) Uani 1 1 d . U . . .
H61 H 0.180866 0.699457 0.321904 0.176 Uiso 1 1 calc R U . . .
C62 C 0.2240(5) 0.7318(7) 0.3580(5) 0.147(5) Uani 1 1 d . U . . .
H62 H 0.240753 0.746273 0.340965 0.177 Uiso 1 1 calc R U . . .
C63 C 0.2355(5) 0.7394(6) 0.3939(5) 0.136(5) Uani 1 1 d . U . . .
H63 H 0.259449 0.759280 0.402408 0.163 Uiso 1 1 calc R U . . .
C64 C 0.2086(5) 0.7151(6) 0.4176(4) 0.116(4) Uani 1 1 d . U . . .
C65 C 0.2562(5) 0.7388(5) 0.4742(4) 0.112(4) Uani 1 1 d . U . . .
H65 H 0.283240 0.747539 0.464118 0.134 Uiso 1 1 calc R U . . .
C66 C 0.2495(4) 0.7419(5) 0.5117(4) 0.108(4) Uani 1 1 d . U . . .
C67 C 0.2058(4) 0.7189(6) 0.5112(4) 0.123(4) Uani 1 1 d . U . . .
H67 H 0.191551 0.712561 0.532261 0.148 Uiso 1 1 calc R U . . .
C68 C 0.2798(4) 0.7566(5) 0.5429(4) 0.105(4) Uani 1 1 d . U . . .
C69 C 0.2621(5) 0.7676(5) 0.5764(4) 0.117(4) Uani 1 1 d . U . . .
H69 H 0.229977 0.766065 0.577725 0.140 Uiso 1 1 calc R U . . .
C70 C 0.2899(5) 0.7803(5) 0.6066(4) 0.117(4) Uani 1 1 d . U . . .
C71 C 0.3377(5) 0.7825(5) 0.6035(4) 0.120(4) Uani 1 1 d . U . . .
H71 H 0.357701 0.790503 0.623954 0.144 Uiso 1 1 calc R U . . .
C72 C 0.3564(4) 0.7733(5) 0.5712(4) 0.108(4) Uani 1 1 d . U . . .
C73 C 0.3286(4) 0.7589(5) 0.5417(4) 0.113(4) Uani 1 1 d . U . . .
H73 H 0.341698 0.750451 0.520540 0.135 Uiso 1 1 calc R U . . .
C74 C 0.2704(5) 0.7909(6) 0.6413(4) 0.122(4) Uani 1 1 d . U . . .
C75 C 0.2961(5) 0.7865(6) 0.6756(4) 0.126(4) Uani 1 1 d . U . . .
H75 H 0.327502 0.778329 0.678860 0.151 Uiso 1 1 calc R U . . .
C76 C 0.2288(6) 0.8023(6) 0.6482(5) 0.142(5) Uani 1 1 d . U . . .
H76 H 0.203736 0.808112 0.630892 0.170 Uiso 1 1 calc R U . . .
C77 C 0.1907(6) 0.8166(7) 0.7066(5) 0.152(5) Uani 1 1 d . U . . .
C78 C 0.1496(5) 0.8331(7) 0.6907(5) 0.177(6) Uani 1 1 d . U . . .
H78 H 0.142032 0.834517 0.665605 0.212 Uiso 1 1 calc R U . . .
C79 C 0.1192(6) 0.8481(9) 0.7164(6) 0.195(6) Uani 1 1 d . U . . .
H79 H 0.093458 0.865998 0.708273 0.233 Uiso 1 1 calc R U . . .
C80 C 0.1258(6) 0.8376(8) 0.7513(6) 0.188(6) Uani 1 1 d . U . . .
H80 H 0.102702 0.842939 0.766732 0.226 Uiso 1 1 calc R U . . .
C81 C 0.1695(6) 0.8180(7) 0.7647(5) 0.159(5) Uani 1 1 d . U . . .
C83 C 0.1522(6) 0.8166(7) 0.8305(5) 0.161(5) Uani 1 1 d . U . . .
H83 H 0.122151 0.828771 0.828073 0.194 Uiso 1 1 calc R U . . .
C84 C 0.1757(6) 0.8021(7) 0.8604(5) 0.160(5) Uani 1 1 d . U . . .
H84 H 0.166921 0.804224 0.883918 0.192 Uiso 1 1 calc R U . . .
C85 C 0.2175(6) 0.7824(7) 0.8498(4) 0.156(5) Uani 1 1 d . U . . .
H85 H 0.239890 0.767422 0.865454 0.187 Uiso 1 1 calc R U . . .
C86 C 0.4082(4) 0.7742(5) 0.5698(4) 0.107(4) Uani 1 1 d . U . . .
C87 C 0.4377(4) 0.7663(5) 0.6025(4) 0.107(4) Uani 1 1 d . U . . .
H87 H 0.425447 0.759724 0.624289 0.128 Uiso 1 1 calc R U . . .
C88 C 0.4889(4) 0.7688(5) 0.6004(4) 0.107(4) Uani 1 1 d . U . . .
C89 C 0.5054(4) 0.7757(5) 0.5676(4) 0.108(4) Uani 1 1 d . U . . .
H89 H 0.537584 0.776621 0.566700 0.130 Uiso 1 1 calc R U . . .
C90 C 0.4764(5) 0.7816(5) 0.5351(4) 0.113(4) Uani 1 1 d . U . . .
C91 C 0.4277(4) 0.7814(5) 0.5378(4) 0.106(4) Uani 1 1 d . U . . .
H91 H 0.407764 0.786387 0.516727 0.128 Uiso 1 1 calc R U . . .
C92 C 0.5196(5) 0.7576(6) 0.6328(4) 0.121(4) Uani 1 1 d . U . . .
C93 C 0.5670(5) 0.7423(6) 0.6344(4) 0.125(4) Uani 1 1 d . U . . .
H93 H 0.583939 0.739503 0.614286 0.150 Uiso 1 1 calc R U . . .
C94 C 0.5121(5) 0.7624(6) 0.6691(4) 0.125(4) Uani 1 1 d . U . . .
H94 H 0.485419 0.774383 0.677970 0.150 Uiso 1 1 calc R U . . .
C95 C 0.5602(5) 0.7427(7) 0.7250(5) 0.129(4) Uani 1 1 d . U . . .
C96 C 0.5345(5) 0.7648(6) 0.7507(5) 0.139(5) Uani 1 1 d . U . . .
H96 H 0.508439 0.781855 0.741963 0.167 Uiso 1 1 calc R U . . .
C97 C 0.5457(5) 0.7626(7) 0.7875(4) 0.145(5) Uani 1 1 d . U . . .
H97 H 0.529164 0.778839 0.803715 0.174 Uiso 1 1 calc R U . . .
C98 C 0.5821(6) 0.7352(7) 0.7988(5) 0.156(5) Uani 1 1 d . U . . .
H98 H 0.590891 0.732810 0.823711 0.187 Uiso 1 1 calc R U . . .
C99 C 0.6076(6) 0.7102(7) 0.7747(5) 0.141(4) Uani 1 1 d . U . . .
C100 C 0.6636(7) 0.6708(9) 0.8205(6) 0.191(6) Uani 1 1 d . U . . .
H100 H 0.654657 0.683897 0.841752 0.229 Uiso 1 1 calc R U . . .
C101 C 0.6964(8) 0.6414(9) 0.8184(6) 0.202(7) Uani 1 1 d . U . . .
H101 H 0.716891 0.630433 0.837603 0.242 Uiso 1 1 calc R U . . .
C102 C 0.6952(6) 0.6288(8) 0.7799(5) 0.189(6) Uani 1 1 d . U . . .
H102 H 0.714190 0.606863 0.770424 0.226 Uiso 1 1 calc R U . . .
C103 C 0.4956(5) 0.7859(6) 0.4995(4) 0.118(4) Uani 1 1 d . U . . .
C104 C 0.5392(5) 0.7982(6) 0.4928(5) 0.138(4) Uani 1 1 d . U . . .
H104 H 0.563500 0.806628 0.510027 0.165 Uiso 1 1 calc R U . . .
C105 C 0.4714(5) 0.7798(6) 0.4659(4) 0.125(4) Uani 1 1 d . U . . .
H105 H 0.439789 0.772185 0.462604 0.150 Uiso 1 1 calc R U . . .
C106 C 0.5782(5) 0.8045(6) 0.4342(5) 0.137(4) Uani 1 1 d . U . . .
C107 C 0.6208(5) 0.8211(6) 0.4516(5) 0.152(5) Uani 1 1 d . U . . .
H107 H 0.625473 0.826392 0.476633 0.182 Uiso 1 1 calc R U . . .
C108 C 0.6554(6) 0.8290(7) 0.4285(6) 0.171(6) Uani 1 1 d . U . . .
H108 H 0.684688 0.839045 0.438250 0.206 Uiso 1 1 calc R U . . .
C109 C 0.6466(6) 0.8219(7) 0.3906(6) 0.168(5) Uani 1 1 d . U . . .
H109 H 0.669469 0.828615 0.375261 0.202 Uiso 1 1 calc R U . . .
C110 C 0.6041(6) 0.8049(7) 0.3767(5) 0.147(5) Uani 1 1 d . U . . .
C111 C 0.6211(6) 0.7980(7) 0.3125(5) 0.155(5) Uani 1 1 d . U . . .
H111 H 0.650354 0.811844 0.314105 0.186 Uiso 1 1 calc R U . . .
C112 C 0.6000(6) 0.7814(7) 0.2847(5) 0.160(5) Uani 1 1 d . U . . .
H112 H 0.610901 0.780603 0.261736 0.192 Uiso 1 1 calc R U . . .
C113 C 0.5565(5) 0.7638(7) 0.2932(5) 0.155(5) Uani 1 1 d . U . . .
H113 H 0.534345 0.749507 0.276935 0.186 Uiso 1 1 calc R U . . .
C114 C 0.0296(8) 0.7785(8) 0.4355(7) 0.253(7) Uani 1 1 d D U . . .
C115 C 0.1361(9) 0.4716(10) 0.4317(8) 0.197(6) Uani 1 1 d . U . . .
C116 C 0.2735(9) 0.5450(11) 0.4474(9) 0.195(6) Uani 1 1 d . U . . .
C117 C 0.3086(10) 0.6174(13) 0.8283(11) 0.226(7) Uani 1 1 d . U . . .
C118 C 0.4040(10) 0.8694(12) 0.7116(9) 0.203(6) Uani 1 1 d . U . . .
C119 C 0.7322(13) 0.8188(12) 0.7140(9) 0.252(7) Uani 1 1 d D U . . .
C120 C 0.5061(10) 0.5668(12) 0.7080(9) 0.205(6) Uani 1 1 d . U . . .
C121 C 0.3607(11) 0.8461(14) 0.4235(10) 0.226(7) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La01 O1 2.562(12) . ?
La01 O4 2.554(11) . ?
La01 O7 2.510(8) . ?
La01 O10 2.576(9) . ?
La01 N1 2.636(11) . ?
La01 N3 2.832(10) . ?
La01 N5 2.664(10) . ?
La01 N21 2.701(12) . ?
La01 N23 2.821(11) . ?
La01 N25 2.702(12) . ?
La02 O11 2.584(10) . ?
La02 O14 2.455(13) . ?
La02 O17 2.573(9) . ?
La02 O18 2.540(11) . ?
La02 N6 2.655(12) . ?
La02 N8 2.750(12) . ?
La02 N10 2.671(13) . ?
La02 N26 2.607(12) . ?
La02 N28 2.780(13) . ?
La02 N30 2.680(10) . ?
La03 O33 2.570(10) . ?
La03 O34 2.538(11) . ?
La03 O27 2.599(10) . ?
La03 O30 2.525(14) . ?
La03 N16 2.659(12) . ?
La03 N18 2.745(11) . ?
La03 N20 2.736(12) . ?
La03 N36 2.637(12) . ?
La03 N38 2.830(11) . ?
La03 N40 2.659(12) . ?
La04 O19 2.545(10) . ?
La04 O22 2.514(14) . ?
La04 O25 2.536(10) . ?
La04 O26 2.636(13) . ?
La04 N11 2.678(11) . ?
La04 N15 2.665(14) . ?
La04 N31 2.650(12) . ?
La04 N33 2.775(12) . ?
La04 N35 2.670(14) . ?
La04 N13 2.822(8) . ?
S1 O1 1.407(12) . ?
S1 O2 1.640(16) . ?
S1 O3 1.350(16) . ?
S1 C114 1.865(19) . ?
S2 O4 1.454(10) . ?
S2 O5 1.465(11) . ?
S2 O6 1.446(12) . ?
S2 C115 1.75(3) . ?
S3 O7 1.454(8) . ?
S3 O8 1.404(12) . ?
S3 O9 1.412(10) . ?
S3 C116 1.82(3) . ?
S4 O11 1.454(10) . ?
S4 O12 1.415(12) . ?
S4 O13 1.440(12) . ?
S4 C118 1.82(3) . ?
S5 O14 1.499(13) . ?
S5 O15 1.376(15) . ?
S5 O16 1.428(16) . ?
S5 C117 1.88(3) . ?
S6 O19 1.471(10) . ?
S6 O20 1.424(12) . ?
S6 O21 1.462(11) . ?
S6 C120 1.80(3) . ?
S7 O22 1.436(13) . ?
S7 O23 1.640(15) . ?
S7 O24 1.401(14) . ?
S7 C119 1.842(19) . ?
S8 O27 1.441(10) . ?
S8 O28 1.482(16) . ?
S8 O29 1.433(13) . ?
S8 C121 1.61(4) . ?
S9 O30 1.435(12) . ?
S9 O31A 1.492(18) . ?
S9 O31B 1.48(2) . ?
S9 O32A 1.462(18) . ?
S9 O32B 1.48(2) . ?
S9 C1A 1.853(15) . ?
S9 C1B 1.88(2) . ?
F1 C115 1.50(3) . ?
F2 C115 1.29(3) . ?
F3 C115 1.22(3) . ?
F4 C116 1.31(3) . ?
F5 C116 1.23(3) . ?
F6 C116 1.31(2) . ?
F7 C114 1.303(18) . ?
F8 C114 1.308(18) . ?
F9 C114 1.296(18) . ?
F10 C118 1.31(3) . ?
F11 C118 1.26(3) . ?
F12 C118 1.29(3) . ?
F13 C117 1.38(4) . ?
F14 C117 1.33(3) . ?
F15 C117 1.25(3) . ?
F16 C120 1.29(3) . ?
F17 C120 1.40(3) . ?
F18 C120 1.25(3) . ?
F19 C119 1.36(3) . ?
F20 C119 1.40(4) . ?
F21 C119 1.16(3) . ?
F22 C121 1.27(3) . ?
F23 C121 1.34(3) . ?
F24 C121 1.35(3) . ?
F25 C1A 1.266(14) . ?
F25 C1B 1.28(2) . ?
F26 C1A 1.266(14) . ?
F26 C1B 1.31(2) . ?
F27A C1A 1.272(14) . ?
F27B C1B 1.293(19) . ?
O33 H33A 0.9414 . ?
O33 H33B 0.9410 . ?
O34 H34A 1.0647 . ?
O34 H34B 1.0644 . ?
O10 H10A 0.9921 . ?
O10 H10B 0.9926 . ?
O17 H17A 0.8727 . ?
O17 H17B 0.8731 . ?
O18 H18A 0.8498 . ?
O18 H18B 0.8500 . ?
O25 H25A 0.8627 . ?
O25 H25B 0.8629 . ?
O26 H26A 0.8672 . ?
O26 H26B 0.8676 . ?
N1 N2 1.347(14) . ?
N1 C1 1.338(15) . ?
N2 C3 1.380(15) . ?
N2 C4 1.471(16) . ?
N3 C4 1.292(14) . ?
N3 C8 1.324(14) . ?
N4 N5 1.357(12) . ?
N4 C8 1.456(15) . ?
N4 C9 1.345(14) . ?
N5 C11 1.331(13) . ?
N6 N7 1.373(13) . ?
N6 C19 1.320(14) . ?
N7 C20 1.344(16) . ?
N7 C21 1.418(16) . ?
N8 C21 1.331(17) . ?
N8 C25 1.358(18) . ?
N9 N10 1.378(18) . ?
N9 C25 1.45(2) . ?
N9 C26 1.33(2) . ?
N10 C28 1.35(2) . ?
N11 N12 1.355(13) . ?
N11 C47 1.390(15) . ?
N12 C48 1.339(15) . ?
N12 C49 1.367(11) . ?
N14 N15 1.343(19) . ?
N14 C53 1.301(16) . ?
N14 C54 1.40(2) . ?
N15 C56 1.35(2) . ?
N16 N17 1.354(13) . ?
N16 C35 1.285(14) . ?
N17 C37 1.292(15) . ?
N17 C38 1.403(16) . ?
N18 C38 1.357(16) . ?
N18 C42 1.382(17) . ?
N19 N20 1.316(17) . ?
N19 C42 1.45(2) . ?
N19 C43 1.39(2) . ?
N20 C45 1.270(18) . ?
N21 N22 1.405(17) . ?
N21 C57 1.301(18) . ?
N22 C59 1.365(19) . ?
N22 C60 1.350(19) . ?
N23 C60 1.326(16) . ?
N23 C64 1.303(17) . ?
N24 N25 1.368(13) . ?
N24 C64 1.439(17) . ?
N24 C65 1.281(15) . ?
N25 C67 1.299(15) . ?
N26 N27 1.351(15) . ?
N26 C75 1.366(15) . ?
N27 C76 1.386(18) . ?
N27 C77 1.413(18) . ?
N28 C77 1.403(19) . ?
N28 C81 1.308(18) . ?
N29 N30 1.316(16) . ?
N29 C81 1.42(2) . ?
N29 C83 1.404(18) . ?
N30 C85 1.303(18) . ?
N31 N32 1.355(14) . ?
N31 C93 1.311(16) . ?
N32 C94 1.346(17) . ?
N32 C95 1.321(18) . ?
N33 C95 1.385(19) . ?
N33 C99 1.345(18) . ?
N34 N35 1.321(19) . ?
N34 C99 1.39(2) . ?
N34 C100 1.40(2) . ?
N35 C102 1.36(2) . ?
N36 N37 1.380(14) . ?
N36 C105 1.343(15) . ?
N37 C104 1.352(17) . ?
N37 C106 1.430(18) . ?
N38 C106 1.321(18) . ?
N38 C110 1.392(19) . ?
N39 N40 1.347(16) . ?
N39 C110 1.356(19) . ?
N39 C111 1.421(19) . ?
N40 C113 1.338(19) . ?
C1 H1 0.9300 . ?
C1 C2 1.359(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.318(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.363(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(15) . ?
C10 C11 1.383(15) . ?
C10 C12 1.498(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(15) . ?
C12 C17 1.409(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.439(16) . ?
C14 C15 1.420(15) . ?
C14 C18 1.422(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(15) . ?
C16 C17 1.405(15) . ?
C16 C29 1.456(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.442(16) . ?
C18 C20 1.332(16) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.342(19) . ?
C22 H22 0.9300 . ?
C22 C23 1.351(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.30(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.35(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.39(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(14) . ?
C29 C34 1.413(16) . ?
C30 H30 0.9300 . ?
C30 C31 1.414(15) . ?
C31 C32 1.346(15) . ?
C31 C46 1.459(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.400(15) . ?
C33 C34 1.392(15) . ?
C33 C36 1.499(17) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.441(16) . ?
C36 C37 1.346(16) . ?
C37 H37 0.9300 . ?
C38 C39 1.370(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.300(18) . ?
C40 H40 0.9300 . ?
C40 C41 1.35(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.34(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.29(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.39(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.359(17) . ?
C46 C48 1.323(16) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 N13 1.3900 . ?
C49 C50 1.3900 . ?
N13 C53 1.3900 . ?
C53 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C50 1.3900 . ?
C50 H50 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.30(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.39(3) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.46(2) . ?
C58 H58 0.9300 . ?
C58 C59 1.30(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.41(2) . ?
C61 H61 0.9300 . ?
C61 C62 1.33(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.35(2) . ?
C63 H63 0.9300 . ?
C63 C64 1.41(2) . ?
C65 H65 0.9300 . ?
C65 C66 1.416(17) . ?
C66 C67 1.421(17) . ?
C66 C68 1.437(18) . ?
C67 H67 0.9300 . ?
C68 C69 1.418(18) . ?
C68 C73 1.412(16) . ?
C69 H69 0.9300 . ?
C69 C70 1.353(18) . ?
C70 C71 1.392(17) . ?
C70 C74 1.480(19) . ?
C71 H71 0.9300 . ?
C71 C72 1.382(18) . ?
C72 C73 1.350(17) . ?
C72 C86 1.496(18) . ?
C73 H73 0.9300 . ?
C74 C75 1.406(18) . ?
C74 C76 1.289(17) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.35(2) . ?
C78 H78 0.9300 . ?
C78 C79 1.42(2) . ?
C79 H79 0.9300 . ?
C79 C80 1.31(2) . ?
C80 H80 0.9300 . ?
C80 C81 1.42(2) . ?
C83 H83 0.9300 . ?
C83 C84 1.30(2) . ?
C84 H84 0.9300 . ?
C84 C85 1.42(2) . ?
C85 H85 0.9300 . ?
C86 C87 1.421(17) . ?
C86 C91 1.369(17) . ?
C87 H87 0.9300 . ?
C87 C88 1.482(16) . ?
C88 C89 1.356(17) . ?
C88 C92 1.449(19) . ?
C89 H89 0.9300 . ?
C89 C90 1.400(17) . ?
C90 C91 1.415(16) . ?
C90 C103 1.477(19) . ?
C91 H91 0.9300 . ?
C92 C93 1.430(18) . ?
C92 C94 1.384(18) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C95 C96 1.41(2) . ?
C96 H96 0.9300 . ?
C96 C97 1.36(2) . ?
C97 H97 0.9300 . ?
C97 C98 1.35(2) . ?
C98 H98 0.9300 . ?
C98 C99 1.41(2) . ?
C100 H100 0.9300 . ?
C100 C101 1.28(3) . ?
C101 H101 0.9300 . ?
C101 C102 1.46(3) . ?
C102 H102 0.9300 . ?
C103 C104 1.349(17) . ?
C103 C105 1.371(17) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 C107 1.41(2) . ?
C107 H107 0.9300 . ?
C107 C108 1.39(2) . ?
C108 H108 0.9300 . ?
C108 C109 1.41(2) . ?
C109 H109 0.9300 . ?
C109 C110 1.37(2) . ?
C111 H111 0.9300 . ?
C111 C112 1.24(2) . ?
C112 H112 0.9300 . ?
C112 C113 1.41(2) . ?
C113 H113 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La01 O10 69.6(3) . . ?
O1 La01 N1 70.2(4) . . ?
O1 La01 N3 115.1(3) . . ?
O1 La01 N5 144.4(3) . . ?
O1 La01 N21 71.1(4) . . ?
O1 La01 N23 67.4(3) . . ?
O1 La01 N25 81.0(3) . . ?
O4 La01 O1 129.8(3) . . ?
O4 La01 O10 130.9(3) . . ?
O4 La01 N1 72.3(4) . . ?
O4 La01 N3 67.9(3) . . ?
O4 La01 N5 82.3(3) . . ?
O4 La01 N21 70.4(4) . . ?
O4 La01 N23 115.7(3) . . ?
O4 La01 N25 146.2(3) . . ?
O7 La01 O1 132.1(3) . . ?
O7 La01 O4 70.6(3) . . ?
O7 La01 O10 135.2(3) . . ?
O7 La01 N1 142.2(4) . . ?
O7 La01 N3 112.7(3) . . ?
O7 La01 N5 66.5(3) . . ?
O7 La01 N21 81.2(3) . . ?
O7 La01 N23 65.0(3) . . ?
O7 La01 N25 77.8(3) . . ?
O10 La01 N1 76.9(3) . . ?
O10 La01 N3 63.4(3) . . ?
O10 La01 N5 77.4(3) . . ?
O10 La01 N21 139.2(4) . . ?
O10 La01 N23 113.3(3) . . ?
O10 La01 N25 67.1(3) . . ?
N1 La01 N3 57.8(3) . . ?
N1 La01 N5 115.3(3) . . ?
N1 La01 N21 79.8(4) . . ?
N1 La01 N23 128.1(3) . . ?
N1 La01 N25 139.9(4) . . ?
N5 La01 N3 57.5(3) . . ?
N5 La01 N21 143.3(4) . . ?
N5 La01 N23 116.6(3) . . ?
N5 La01 N25 74.1(3) . . ?
N21 La01 N3 127.3(4) . . ?
N21 La01 N23 59.1(4) . . ?
N21 La01 N25 116.9(4) . . ?
N23 La01 N3 173.3(3) . . ?
N25 La01 N3 115.7(3) . . ?
N25 La01 N23 58.0(4) . . ?
O11 La02 N6 81.1(3) . . ?
O11 La02 N8 65.3(4) . . ?
O11 La02 N10 78.3(3) . . ?
O11 La02 N26 66.9(3) . . ?
O11 La02 N28 111.5(4) . . ?
O11 La02 N30 140.0(4) . . ?
O14 La02 O11 131.0(3) . . ?
O14 La02 O17 69.1(4) . . ?
O14 La02 O18 130.6(4) . . ?
O14 La02 N6 79.8(4) . . ?
O14 La02 N8 66.3(3) . . ?
O14 La02 N10 71.3(4) . . ?
O14 La02 N26 145.5(4) . . ?
O14 La02 N28 117.6(4) . . ?
O14 La02 N30 71.4(4) . . ?
O17 La02 O11 139.8(3) . . ?
O17 La02 N6 67.9(3) . . ?
O17 La02 N8 113.4(4) . . ?
O17 La02 N10 138.3(4) . . ?
O17 La02 N26 80.1(4) . . ?
O17 La02 N28 63.6(4) . . ?
O17 La02 N30 74.7(3) . . ?
O18 La02 O11 68.0(3) . . ?
O18 La02 O17 130.6(3) . . ?
O18 La02 N6 146.4(4) . . ?
O18 La02 N8 115.9(4) . . ?
O18 La02 N10 70.2(5) . . ?
O18 La02 N26 81.6(4) . . ?
O18 La02 N28 67.9(4) . . ?
O18 La02 N30 72.9(4) . . ?
N6 La02 N8 57.7(3) . . ?
N6 La02 N10 117.0(4) . . ?
N6 La02 N28 114.8(4) . . ?
N6 La02 N30 139.0(4) . . ?
N8 La02 N28 171.7(4) . . ?
N10 La02 N8 59.5(4) . . ?
N10 La02 N28 128.2(5) . . ?
N10 La02 N30 80.9(4) . . ?
N26 La02 N6 74.3(4) . . ?
N26 La02 N8 115.4(4) . . ?
N26 La02 N10 141.5(4) . . ?
N26 La02 N28 57.0(4) . . ?
N26 La02 N30 115.7(4) . . ?
N30 La02 N8 128.9(4) . . ?
N30 La02 N28 58.8(4) . . ?
O33 La03 O27 138.0(3) . . ?
O33 La03 N16 67.1(3) . . ?
O33 La03 N18 111.2(3) . . ?
O33 La03 N20 137.3(4) . . ?
O33 La03 N36 81.7(3) . . ?
O33 La03 N38 65.4(3) . . ?
O33 La03 N40 75.1(4) . . ?
O34 La03 O33 130.2(3) . . ?
O34 La03 O27 69.9(3) . . ?
O34 La03 N16 145.2(3) . . ?
O34 La03 N18 118.5(3) . . ?
O34 La03 N20 72.8(5) . . ?
O34 La03 N36 79.1(4) . . ?
O34 La03 N38 65.6(4) . . ?
O34 La03 N40 73.2(4) . . ?
O27 La03 N16 78.9(3) . . ?
O27 La03 N18 65.5(3) . . ?
O27 La03 N20 79.8(4) . . ?
O27 La03 N36 65.1(3) . . ?
O27 La03 N38 111.3(4) . . ?
O27 La03 N40 142.0(4) . . ?
O30 La03 O33 69.9(4) . . ?
O30 La03 O34 130.8(4) . . ?
O30 La03 O27 129.7(3) . . ?
O30 La03 N16 81.3(4) . . ?
O30 La03 N18 64.8(3) . . ?
O30 La03 N20 69.1(5) . . ?
O30 La03 N36 148.0(4) . . ?
O30 La03 N38 119.0(4) . . ?
O30 La03 N40 71.3(4) . . ?
N16 La03 N18 57.4(3) . . ?
N16 La03 N20 117.0(4) . . ?
N16 La03 N38 114.7(4) . . ?
N18 La03 N38 171.5(4) . . ?
N20 La03 N18 59.8(4) . . ?
N20 La03 N38 128.3(4) . . ?
N36 La03 N16 74.0(4) . . ?
N36 La03 N18 115.1(3) . . ?
N36 La03 N20 140.9(4) . . ?
N36 La03 N38 57.3(4) . . ?
N36 La03 N40 116.1(4) . . ?
N40 La03 N16 139.0(4) . . ?
N40 La03 N18 128.8(4) . . ?
N40 La03 N20 81.1(4) . . ?
N40 La03 N38 58.8(4) . . ?
O19 La04 O26 68.6(4) . . ?
O19 La04 N11 66.8(3) . . ?
O19 La04 N15 140.8(5) . . ?
O19 La04 N31 78.4(4) . . ?
O19 La04 N33 64.3(4) . . ?
O19 La04 N35 78.3(4) . . ?
O19 La04 N13 111.3(3) . . ?
O22 La04 O19 132.9(4) . . ?
O22 La04 O25 69.6(4) . . ?
O22 La04 O26 131.9(4) . . ?
O22 La04 N11 144.5(4) . . ?
O22 La04 N15 71.3(5) . . ?
O22 La04 N31 81.4(4) . . ?
O22 La04 N33 68.8(4) . . ?
O22 La04 N35 73.2(5) . . ?
O22 La04 N13 115.8(3) . . ?
O25 La04 O19 137.3(3) . . ?
O25 La04 O26 128.6(3) . . ?
O25 La04 N11 77.7(3) . . ?
O25 La04 N15 74.8(4) . . ?
O25 La04 N31 69.4(4) . . ?
O25 La04 N33 116.1(4) . . ?
O25 La04 N35 141.1(4) . . ?
O25 La04 N13 62.6(3) . . ?
O26 La04 N11 79.9(4) . . ?
O26 La04 N15 72.9(5) . . ?
O26 La04 N31 144.0(3) . . ?
O26 La04 N33 115.3(4) . . ?
O26 La04 N35 71.4(5) . . ?
O26 La04 N13 66.4(4) . . ?
N11 La04 N33 116.3(3) . . ?
N11 La04 N13 56.6(3) . . ?
N15 La04 N11 113.5(4) . . ?
N15 La04 N33 130.1(4) . . ?
N15 La04 N35 82.9(4) . . ?
N15 La04 N13 57.0(4) . . ?
N31 La04 N11 74.2(4) . . ?
N31 La04 N15 140.8(5) . . ?
N31 La04 N33 58.2(4) . . ?
N31 La04 N35 116.0(5) . . ?
N31 La04 N13 116.0(3) . . ?
N33 La04 N13 172.8(3) . . ?
N35 La04 N11 141.1(5) . . ?
N35 La04 N33 57.9(5) . . ?
N35 La04 N13 128.0(4) . . ?
O1 S1 O2 110.8(7) . . ?
O1 S1 C114 106.5(10) . . ?
O2 S1 C114 103.9(11) . . ?
O3 S1 O1 117.1(11) . . ?
O3 S1 O2 110.2(11) . . ?
O3 S1 C114 107.5(11) . . ?
O4 S2 O5 116.3(8) . . ?
O4 S2 C115 99.0(10) . . ?
O5 S2 C115 106.9(11) . . ?
O6 S2 O4 114.1(7) . . ?
O6 S2 O5 115.3(7) . . ?
O6 S2 C115 102.4(11) . . ?
O7 S3 C116 104.2(9) . . ?
O8 S3 O7 114.8(6) . . ?
O8 S3 O9 115.0(7) . . ?
O8 S3 C116 103.2(12) . . ?
O9 S3 O7 114.4(6) . . ?
O9 S3 C116 102.9(11) . . ?
O11 S4 C118 103.0(10) . . ?
O12 S4 O11 114.8(7) . . ?
O12 S4 O13 117.3(8) . . ?
O12 S4 C118 102.1(12) . . ?
O13 S4 O11 114.2(7) . . ?
O13 S4 C118 102.6(12) . . ?
O14 S5 C117 107.9(12) . . ?
O15 S5 O14 115.0(10) . . ?
O15 S5 O16 108.5(11) . . ?
O15 S5 C117 98.8(15) . . ?
O16 S5 O14 117.7(11) . . ?
O16 S5 C117 106.9(14) . . ?
O19 S6 C120 106.7(11) . . ?
O20 S6 O19 112.0(7) . . ?
O20 S6 O21 115.1(7) . . ?
O20 S6 C120 101.4(12) . . ?
O21 S6 O19 115.1(6) . . ?
O21 S6 C120 104.7(12) . . ?
O22 S7 O23 110.7(7) . . ?
O22 S7 C119 107.9(14) . . ?
O23 S7 C119 95.4(16) . . ?
O24 S7 O22 114.3(10) . . ?
O24 S7 O23 110.9(9) . . ?
O24 S7 C119 116.2(14) . . ?
O27 S8 O28 115.1(8) . . ?
O27 S8 C121 106.0(13) . . ?
O28 S8 C121 107.4(15) . . ?
O29 S8 O27 113.6(8) . . ?
O29 S8 O28 113.0(9) . . ?
O29 S8 C121 100.1(15) . . ?
O30 S9 O31A 108.4(14) . . ?
O30 S9 O31B 140(2) . . ?
O30 S9 O32A 121.8(14) . . ?
O30 S9 O32B 106(2) . . ?
O30 S9 C1A 105.1(8) . . ?
O30 S9 C1B 109.3(10) . . ?
O31A S9 C1A 113.5(15) . . ?
O31B S9 O32B 102(3) . . ?
O31B S9 C1B 93(2) . . ?
O32A S9 O31A 102.2(16) . . ?
O32A S9 C1A 106.1(15) . . ?
O32B S9 C1B 97(2) . . ?
La03 O33 H33A 113.5 . . ?
La03 O33 H33B 112.7 . . ?
H33A O33 H33B 100.6 . . ?
La03 O34 H34A 127.8 . . ?
La03 O34 H34B 127.8 . . ?
H34A O34 H34B 104.4 . . ?
S1 O1 La01 164.6(7) . . ?
S2 O4 La01 152.4(5) . . ?
S3 O7 La01 159.0(6) . . ?
La01 O10 H10A 127.5 . . ?
La01 O10 H10B 127.5 . . ?
H10A O10 H10B 105.0 . . ?
S4 O11 La02 155.2(7) . . ?
S5 O14 La02 153.5(7) . . ?
La02 O17 H17A 110.4 . . ?
La02 O17 H17B 110.6 . . ?
H17A O17 H17B 103.4 . . ?
La02 O18 H18A 127.7 . . ?
La02 O18 H18B 127.8 . . ?
H18A O18 H18B 104.5 . . ?
S6 O19 La04 157.2(7) . . ?
S7 O22 La04 161.7(8) . . ?
La04 O25 H25A 127.7 . . ?
La04 O25 H25B 127.7 . . ?
H25A O25 H25B 104.6 . . ?
La04 O26 H26A 127.7 . . ?
La04 O26 H26B 127.4 . . ?
H26A O26 H26B 104.8 . . ?
S8 O27 La03 157.6(8) . . ?
S9 O30 La03 153.9(9) . . ?
N2 N1 La01 125.4(8) . . ?
C1 N1 La01 133.0(9) . . ?
C1 N1 N2 100.7(11) . . ?
N1 N2 C3 114.9(12) . . ?
N1 N2 C4 118.6(10) . . ?
C3 N2 C4 126.5(13) . . ?
C4 N3 La01 122.6(9) . . ?
C4 N3 C8 116.1(11) . . ?
C8 N3 La01 121.3(8) . . ?
N5 N4 C8 115.6(10) . . ?
C9 N4 N5 113.7(9) . . ?
C9 N4 C8 130.2(11) . . ?
N4 N5 La01 124.0(7) . . ?
C11 N5 La01 128.2(8) . . ?
C11 N5 N4 102.9(10) . . ?
N7 N6 La02 121.1(8) . . ?
C19 N6 La02 130.1(9) . . ?
C19 N6 N7 102.6(10) . . ?
N6 N7 C21 119.7(11) . . ?
C20 N7 N6 110.6(11) . . ?
C20 N7 C21 129.7(12) . . ?
C21 N8 La02 125.2(9) . . ?
C21 N8 C25 110.7(14) . . ?
C25 N8 La02 124.1(11) . . ?
N10 N9 C25 120.8(14) . . ?
C26 N9 N10 108.6(16) . . ?
C26 N9 C25 130.4(17) . . ?
N9 N10 La02 121.7(11) . . ?
C28 N10 La02 133.3(13) . . ?
C28 N10 N9 103.7(14) . . ?
N12 N11 La04 126.5(8) . . ?
N12 N11 C47 100.8(10) . . ?
C47 N11 La04 128.9(10) . . ?
N11 N12 C49 114.9(10) . . ?
C48 N12 N11 111.8(10) . . ?
C48 N12 C49 133.1(12) . . ?
N15 N14 C54 110.6(16) . . ?
C53 N14 N15 122.3(13) . . ?
C53 N14 C54 127.1(16) . . ?
N14 N15 La04 124.1(11) . . ?
N14 N15 C56 102.9(15) . . ?
C56 N15 La04 132.4(13) . . ?
N17 N16 La03 119.9(8) . . ?
C35 N16 La03 126.7(9) . . ?
C35 N16 N17 105.1(11) . . ?
N16 N17 C38 121.0(11) . . ?
C37 N17 N16 110.6(12) . . ?
C37 N17 C38 128.4(12) . . ?
C38 N18 La03 124.4(9) . . ?
C38 N18 C42 111.4(12) . . ?
C42 N18 La03 123.8(10) . . ?
N20 N19 C42 125.0(14) . . ?
N20 N19 C43 105.5(15) . . ?
C43 N19 C42 129.4(16) . . ?
N19 N20 La03 119.2(10) . . ?
C45 N20 La03 130.4(12) . . ?
C45 N20 N19 108.7(15) . . ?
N22 N21 La01 118.5(9) . . ?
C57 N21 La01 133.6(12) . . ?
C57 N21 N22 107.6(13) . . ?
C59 N22 N21 107.0(14) . . ?
C60 N22 N21 124.6(12) . . ?
C60 N22 C59 128.1(16) . . ?
C60 N23 La01 121.3(10) . . ?
C64 N23 La01 121.5(9) . . ?
C64 N23 C60 117.1(14) . . ?
N25 N24 C64 117.4(11) . . ?
C65 N24 N25 111.7(11) . . ?
C65 N24 C64 130.9(12) . . ?
N24 N25 La01 121.2(8) . . ?
C67 N25 La01 128.0(10) . . ?
C67 N25 N24 104.3(11) . . ?
N27 N26 La02 127.3(8) . . ?
N27 N26 C75 101.8(11) . . ?
C75 N26 La02 127.2(10) . . ?
N26 N27 C76 111.6(12) . . ?
N26 N27 C77 117.9(13) . . ?
C76 N27 C77 130.4(14) . . ?
C77 N28 La02 123.1(10) . . ?
C81 N28 La02 122.0(12) . . ?
C81 N28 C77 114.6(14) . . ?
N30 N29 C81 122.1(13) . . ?
N30 N29 C83 110.9(14) . . ?
C83 N29 C81 126.2(15) . . ?
N29 N30 La02 121.3(10) . . ?
C85 N30 La02 132.3(11) . . ?
C85 N30 N29 106.2(12) . . ?
N32 N31 La04 122.8(9) . . ?
C93 N31 La04 126.2(10) . . ?
C93 N31 N32 105.9(12) . . ?
C94 N32 N31 111.4(12) . . ?
C95 N32 N31 117.1(13) . . ?
C95 N32 C94 131.5(14) . . ?
C95 N33 La04 117.8(10) . . ?
C99 N33 La04 121.7(12) . . ?
C99 N33 C95 120.3(15) . . ?
N35 N34 C99 121.0(16) . . ?
N35 N34 C100 112.4(17) . . ?
C99 N34 C100 126.7(19) . . ?
N34 N35 La04 123.2(12) . . ?
N34 N35 C102 104.6(16) . . ?
C102 N35 La04 130.9(13) . . ?
N37 N36 La03 124.7(8) . . ?
C105 N36 La03 129.2(10) . . ?
C105 N36 N37 102.1(11) . . ?
N36 N37 C106 116.9(12) . . ?
C104 N37 N36 111.8(11) . . ?
C104 N37 C106 131.3(13) . . ?
C106 N38 La03 121.0(10) . . ?
C106 N38 C110 117.1(13) . . ?
C110 N38 La03 119.9(10) . . ?
N40 N39 C110 125.4(13) . . ?
N40 N39 C111 109.0(14) . . ?
C110 N39 C111 125.6(15) . . ?
N39 N40 La03 122.0(10) . . ?
C113 N40 La03 132.7(11) . . ?
C113 N40 N39 105.3(12) . . ?
N1 C1 H1 123.8 . . ?
N1 C1 C2 112.5(14) . . ?
C2 C1 H1 123.8 . . ?
F25 C1A S9 106.5(14) . . ?
F25 C1A F27A 112.3(17) . . ?
F26 C1A S9 102.1(14) . . ?
F26 C1A F25 117.2(18) . . ?
F26 C1A F27A 116.9(17) . . ?
F27A C1A S9 98.7(17) . . ?
F25 C1B S9 104.2(15) . . ?
F25 C1B F26 113.2(18) . . ?
F25 C1B F27B 112.9(17) . . ?
F26 C1B S9 99.1(15) . . ?
F27B C1B S9 112(3) . . ?
F27B C1B F26 114.0(17) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 C1 109.0(13) . . ?
C3 C2 H2 125.5 . . ?
N2 C3 H3 128.6 . . ?
C2 C3 N2 102.8(14) . . ?
C2 C3 H3 128.6 . . ?
N3 C4 N2 114.4(13) . . ?
N3 C4 C5 126.2(13) . . ?
C5 C4 N2 118.9(12) . . ?
C4 C5 H5 122.9 . . ?
C6 C5 C4 114.2(12) . . ?
C6 C5 H5 122.9 . . ?
C5 C6 H6 117.6 . . ?
C5 C6 C7 124.7(13) . . ?
C7 C6 H6 117.6 . . ?
C6 C7 H7 123.5 . . ?
C6 C7 C8 113.0(13) . . ?
C8 C7 H7 123.5 . . ?
N3 C8 N4 115.8(11) . . ?
N3 C8 C7 125.7(11) . . ?
C7 C8 N4 118.4(12) . . ?
N4 C9 H9 127.3 . . ?
N4 C9 C10 105.5(11) . . ?
C10 C9 H9 127.3 . . ?
C9 C10 C11 105.4(11) . . ?
C9 C10 C12 127.0(11) . . ?
C11 C10 C12 127.3(11) . . ?
N5 C11 C10 112.6(11) . . ?
N5 C11 H11 123.7 . . ?
C10 C11 H11 123.7 . . ?
C13 C12 C10 123.8(11) . . ?
C13 C12 C17 119.1(10) . . ?
C17 C12 C10 116.9(10) . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.8(11) . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 115.0(10) . . ?
C15 C14 C18 121.0(10) . . ?
C18 C14 C13 123.8(10) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 C14 124.1(10) . . ?
C16 C15 H15 118.0 . . ?
C15 C16 C17 117.1(10) . . ?
C15 C16 C29 121.8(10) . . ?
C17 C16 C29 121.0(11) . . ?
C12 C17 H17 119.1 . . ?
C16 C17 C12 121.8(11) . . ?
C16 C17 H17 119.1 . . ?
C14 C18 C19 126.2(11) . . ?
C20 C18 C14 132.9(12) . . ?
C20 C18 C19 100.5(11) . . ?
N6 C19 C18 114.4(11) . . ?
N6 C19 H19 122.8 . . ?
C18 C19 H19 122.8 . . ?
N7 C20 H20 124.1 . . ?
C18 C20 N7 111.8(12) . . ?
C18 C20 H20 124.1 . . ?
N8 C21 N7 111.6(13) . . ?
N8 C21 C22 127.4(14) . . ?
C22 C21 N7 120.8(14) . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.1(15) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 121.2 . . ?
C22 C23 C24 117.6(15) . . ?
C24 C23 H23 121.2 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(15) . . ?
C25 C24 H24 120.7 . . ?
N8 C25 N9 113.0(16) . . ?
C24 C25 N8 127.1(16) . . ?
C24 C25 N9 119.5(16) . . ?
N9 C26 H26 124.0 . . ?
N9 C26 C27 111.9(19) . . ?
C27 C26 H26 124.0 . . ?
C26 C27 H27 129.0 . . ?
C26 C27 C28 101.9(18) . . ?
C28 C27 H27 129.0 . . ?
N10 C28 C27 113.2(19) . . ?
N10 C28 H28 123.4 . . ?
C27 C28 H28 123.4 . . ?
C30 C29 C16 120.5(11) . . ?
C30 C29 C34 116.5(11) . . ?
C34 C29 C16 123.0(11) . . ?
C29 C30 H30 118.1 . . ?
C29 C30 C31 123.8(11) . . ?
C31 C30 H30 118.1 . . ?
C30 C31 C46 120.5(11) . . ?
C32 C31 C30 117.4(11) . . ?
C32 C31 C46 121.9(11) . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.5(11) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C36 121.4(10) . . ?
C34 C33 C32 118.3(11) . . ?
C34 C33 C36 120.3(10) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(10) . . ?
C33 C34 H34 119.3 . . ?
N16 C35 H35 123.9 . . ?
N16 C35 C36 112.2(11) . . ?
C36 C35 H35 123.9 . . ?
C35 C36 C33 126.7(11) . . ?
C37 C36 C33 132.6(12) . . ?
C37 C36 C35 100.5(12) . . ?
N17 C37 C36 111.7(12) . . ?
N17 C37 H37 124.2 . . ?
C36 C37 H37 124.2 . . ?
N18 C38 N17 110.5(12) . . ?
N18 C38 C39 124.7(14) . . ?
C39 C38 N17 124.7(14) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.7(15) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.3(16) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 H41 121.8 . . ?
C42 C41 C40 116.3(15) . . ?
C42 C41 H41 121.8 . . ?
N18 C42 N19 111.7(13) . . ?
C41 C42 N18 126.4(15) . . ?
C41 C42 N19 121.8(15) . . ?
N19 C43 H43 124.7 . . ?
C44 C43 N19 110.7(19) . . ?
C44 C43 H43 124.7 . . ?
C43 C44 H44 128.4 . . ?
C43 C44 C45 103.2(18) . . ?
C45 C44 H44 128.4 . . ?
N20 C45 C44 111.7(18) . . ?
N20 C45 H45 124.1 . . ?
C44 C45 H45 124.1 . . ?
C47 C46 C31 126.4(12) . . ?
C48 C46 C31 129.2(13) . . ?
C48 C46 C47 104.4(12) . . ?
N11 C47 H47 123.5 . . ?
C46 C47 N11 113.1(12) . . ?
C46 C47 H47 123.5 . . ?
N12 C48 H48 125.1 . . ?
C46 C48 N12 109.9(13) . . ?
C46 C48 H48 125.1 . . ?
N12 C49 N13 118.5(8) . . ?
N12 C49 C50 121.5(8) . . ?
N13 C49 C50 120.0 . . ?
C49 N13 La04 119.3(5) . . ?
C49 N13 C53 120.0 . . ?
C53 N13 La04 120.3(5) . . ?
N14 C53 N13 115.0(10) . . ?
N14 C53 C52 124.9(10) . . ?
C52 C53 N13 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
N14 C54 H54 125.9 . . ?
C55 C54 N14 108(2) . . ?
C55 C54 H54 125.9 . . ?
C54 C55 H55 127.3 . . ?
C54 C55 C56 105.3(19) . . ?
C56 C55 H55 127.3 . . ?
N15 C56 C55 113(2) . . ?
N15 C56 H56 123.7 . . ?
C55 C56 H56 123.7 . . ?
N21 C57 H57 125.7 . . ?
N21 C57 C58 108.5(17) . . ?
C58 C57 H57 125.7 . . ?
C57 C58 H58 127.2 . . ?
C59 C58 C57 105.5(17) . . ?
C59 C58 H58 127.2 . . ?
N22 C59 H59 124.5 . . ?
C58 C59 N22 111.0(19) . . ?
C58 C59 H59 124.5 . . ?
N22 C60 C61 123.2(15) . . ?
N23 C60 N22 115.8(15) . . ?
N23 C60 C61 120.3(15) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.5(15) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.7(16) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 122.3 . . ?
C62 C63 C64 115.4(15) . . ?
C64 C63 H63 122.3 . . ?
N23 C64 N24 116.8(14) . . ?
N23 C64 C63 125.9(14) . . ?
C63 C64 N24 117.3(14) . . ?
N24 C65 H65 124.9 . . ?
N24 C65 C66 110.1(12) . . ?
C66 C65 H65 124.9 . . ?
C65 C66 C67 99.5(12) . . ?
C65 C66 C68 131.9(12) . . ?
C67 C66 C68 127.9(12) . . ?
N25 C67 C66 113.9(13) . . ?
N25 C67 H67 123.1 . . ?
C66 C67 H67 123.1 . . ?
C69 C68 C66 121.5(12) . . ?
C73 C68 C66 121.0(12) . . ?
C73 C68 C69 117.5(12) . . ?
C68 C69 H69 118.6 . . ?
C70 C69 C68 122.8(12) . . ?
C70 C69 H69 118.6 . . ?
C69 C70 C71 117.0(13) . . ?
C69 C70 C74 121.5(12) . . ?
C71 C70 C74 121.5(13) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 C70 122.2(13) . . ?
C72 C71 H71 118.9 . . ?
C71 C72 C86 120.0(13) . . ?
C73 C72 C71 120.3(12) . . ?
C73 C72 C86 119.3(13) . . ?
C68 C73 H73 120.0 . . ?
C72 C73 C68 120.0(13) . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C70 123.2(13) . . ?
C76 C74 C70 131.6(15) . . ?
C76 C74 C75 105.1(14) . . ?
N26 C75 C74 112.5(12) . . ?
N26 C75 H75 123.8 . . ?
C74 C75 H75 123.8 . . ?
N27 C76 H76 125.5 . . ?
C74 C76 N27 109.0(15) . . ?
C74 C76 H76 125.5 . . ?
N28 C77 N27 111.7(14) . . ?
C78 C77 N27 121.5(16) . . ?
C78 C77 N28 126.8(15) . . ?
C77 C78 H78 123.5 . . ?
C77 C78 C79 113.0(17) . . ?
C79 C78 H78 123.5 . . ?
C78 C79 H79 118.6 . . ?
C80 C79 C78 122.7(19) . . ?
C80 C79 H79 118.6 . . ?
C79 C80 H80 121.0 . . ?
C79 C80 C81 118.0(17) . . ?
C81 C80 H80 121.0 . . ?
N28 C81 N29 114.8(16) . . ?
N28 C81 C80 123.4(18) . . ?
C80 C81 N29 121.7(16) . . ?
N29 C83 H83 127.0 . . ?
C84 C83 N29 106.0(16) . . ?
C84 C83 H83 127.0 . . ?
C83 C84 H84 126.8 . . ?
C83 C84 C85 106.3(16) . . ?
C85 C84 H84 126.8 . . ?
N30 C85 C84 110.3(16) . . ?
N30 C85 H85 124.8 . . ?
C84 C85 H85 124.8 . . ?
C87 C86 C72 118.8(13) . . ?
C91 C86 C72 121.8(13) . . ?
C91 C86 C87 119.4(11) . . ?
C86 C87 H87 121.2 . . ?
C86 C87 C88 117.5(12) . . ?
C88 C87 H87 121.2 . . ?
C89 C88 C87 119.3(12) . . ?
C89 C88 C92 121.9(12) . . ?
C92 C88 C87 118.3(12) . . ?
C88 C89 H89 118.3 . . ?
C88 C89 C90 123.4(12) . . ?
C90 C89 H89 118.3 . . ?
C89 C90 C91 116.5(12) . . ?
C89 C90 C103 121.8(12) . . ?
C91 C90 C103 121.6(12) . . ?
C86 C91 C90 123.7(12) . . ?
C86 C91 H91 118.1 . . ?
C90 C91 H91 118.1 . . ?
C93 C92 C88 127.2(13) . . ?
C94 C92 C88 129.2(13) . . ?
C94 C92 C93 103.4(13) . . ?
N31 C93 C92 111.1(13) . . ?
N31 C93 H93 124.5 . . ?
C92 C93 H93 124.5 . . ?
N32 C94 C92 107.6(13) . . ?
N32 C94 H94 126.2 . . ?
C92 C94 H94 126.2 . . ?
N32 C95 N33 119.2(15) . . ?
N32 C95 C96 123.5(17) . . ?
N33 C95 C96 117.2(15) . . ?
C95 C96 H96 118.0 . . ?
C97 C96 C95 123.9(16) . . ?
C97 C96 H96 118.0 . . ?
C96 C97 H97 122.1 . . ?
C98 C97 C96 115.7(16) . . ?
C98 C97 H97 122.1 . . ?
C97 C98 H98 118.4 . . ?
C97 C98 C99 123.1(17) . . ?
C99 C98 H98 118.4 . . ?
N33 C99 N34 115.0(17) . . ?
N33 C99 C98 119.4(17) . . ?
N34 C99 C98 125.4(17) . . ?
N34 C100 H100 126.1 . . ?
C101 C100 N34 108(2) . . ?
C101 C100 H100 126.1 . . ?
C100 C101 H101 126.9 . . ?
C100 C101 C102 106(2) . . ?
C102 C101 H101 126.9 . . ?
N35 C102 C101 109(2) . . ?
N35 C102 H102 125.5 . . ?
C101 C102 H102 125.5 . . ?
C104 C103 C90 128.4(14) . . ?
C104 C103 C105 105.5(13) . . ?
C105 C103 C90 126.1(12) . . ?
N37 C104 H104 126.4 . . ?
C103 C104 N37 107.2(14) . . ?
C103 C104 H104 126.4 . . ?
N36 C105 C103 113.2(12) . . ?
N36 C105 H105 123.4 . . ?
C103 C105 H105 123.4 . . ?
N38 C106 N37 115.7(14) . . ?
N38 C106 C107 126.1(15) . . ?
C107 C106 N37 118.0(15) . . ?
C106 C107 H107 122.6 . . ?
C108 C107 C106 114.8(16) . . ?
C108 C107 H107 122.6 . . ?
C107 C108 H108 119.5 . . ?
C107 C108 C109 121.0(16) . . ?
C109 C108 H108 119.5 . . ?
C108 C109 H109 120.4 . . ?
C110 C109 C108 119.2(17) . . ?
C110 C109 H109 120.4 . . ?
N39 C110 N38 113.5(15) . . ?
N39 C110 C109 125.4(17) . . ?
C109 C110 N38 121.1(16) . . ?
N39 C111 H111 126.1 . . ?
C112 C111 N39 107.8(17) . . ?
C112 C111 H111 126.1 . . ?
C111 C112 H112 125.4 . . ?
C111 C112 C113 109.1(17) . . ?
C113 C112 H112 125.4 . . ?
N40 C113 C112 108.8(16) . . ?
N40 C113 H113 125.6 . . ?
C112 C113 H113 125.6 . . ?
F7 C114 S1 101.7(15) . . ?
F7 C114 F8 107(2) . . ?
F8 C114 S1 101.5(18) . . ?
F9 C114 S1 100.3(15) . . ?
F9 C114 F7 134(3) . . ?
F9 C114 F8 108(2) . . ?
F1 C115 S2 106.8(15) . . ?
F2 C115 S2 115(2) . . ?
F2 C115 F1 99(2) . . ?
F3 C115 S2 121(2) . . ?
F3 C115 F1 105(3) . . ?
F3 C115 F2 107(2) . . ?
F4 C116 S3 107(2) . . ?
F4 C116 F6 110(3) . . ?
F5 C116 S3 110(2) . . ?
F5 C116 F4 108(3) . . ?
F5 C116 F6 112(3) . . ?
F6 C116 S3 108(2) . . ?
F13 C117 S5 104(2) . . ?
F14 C117 S5 104(2) . . ?
F14 C117 F13 100(2) . . ?
F15 C117 S5 115(2) . . ?
F15 C117 F13 104(3) . . ?
F15 C117 F14 127(4) . . ?
F10 C118 S4 109(2) . . ?
F11 C118 S4 113(2) . . ?
F11 C118 F10 106(3) . . ?
F11 C118 F12 113(3) . . ?
F12 C118 S4 109(2) . . ?
F12 C118 F10 107(3) . . ?
F19 C119 S7 102(2) . . ?
F19 C119 F20 95(3) . . ?
F20 C119 S7 88.2(19) . . ?
F21 C119 S7 116(2) . . ?
F21 C119 F19 124(4) . . ?
F21 C119 F20 125(4) . . ?
F16 C120 S6 109(2) . . ?
F16 C120 F17 108(2) . . ?
F17 C120 S6 105(2) . . ?
F18 C120 S6 117(2) . . ?
F18 C120 F16 110(3) . . ?
F18 C120 F17 108(3) . . ?
F22 C121 S8 122(3) . . ?
F22 C121 F23 98(3) . . ?
F22 C121 F24 103(3) . . ?
F23 C121 S8 116(3) . . ?
F23 C121 F24 100(3) . . ?
F24 C121 S8 116(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O17 H17A S5 0.87 2.72 3.363(13) 132.0 . yes
O17 H17A O15 0.87 2.07 2.87(2) 151.3 . yes
C3 H3 O6 0.93 2.29 3.21(2) 173.0 3_566 yes
C5 H5 O5 0.93 2.65 3.333(18) 131.1 3_566 yes
C20 H20 O20 0.93 2.48 3.389(17) 165.8 . yes
C22 H22 O21 0.93 2.58 3.224(19) 126.8 . yes
C23 H23 O21 0.93 2.82 3.33(2) 116.1 . yes
C24 H24 O3 0.93 2.62 3.41(2) 143.8 4_676 yes
C37 H37 O9 0.93 2.52 3.449(15) 174.6 . yes
C39 H39 O8 0.93 2.43 3.190(18) 138.6 . yes
C41 H41 O24 0.93 2.71 3.38(2) 129.5 4_575 yes
C47 H47 F17 0.93 2.93 3.34(2) 108.7 . yes
C51 H51 F3 0.93 2.73 3.405(15) 130.0 3_666 yes
C57 H57 O5 0.93 2.41 3.28(2) 154.9 . yes
C62 H62 O24 0.93 2.59 3.30(2) 133.6 4_575 yes
C63 H63 O28 0.93 2.64 3.35(2) 132.7 . yes
C80 H80 O31A 0.93 2.51 3.33(3) 148.3 4_576 yes
C80 H80 O31B 0.93 2.11 3.01(4) 162.8 4_576 yes
C83 H83 O32A 0.93 2.28 3.20(3) 168.5 4_576 yes
C94 H94 O13 0.93 2.42 3.317(19) 163.0 . yes
C96 H96 O12 0.93 2.50 3.27(2) 140.3 . yes
C97 H97 O3 0.93 2.76 3.45(2) 131.9 4_676 yes
C98 H98 O2 0.93 2.51 3.44(2) 171.4 4_676 yes
C109 H109 O16 0.93 2.43 3.25(2) 148.2 4_675 yes

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
La01 N1 N2 C3 -166.9(10) . . . . ?
La01 N1 N2 C4 11.0(18) . . . . ?
La01 N1 C1 C2 168.2(12) . . . . ?
La01 N3 C4 N2 -7.1(17) . . . . ?
La01 N3 C4 C5 -179.1(12) . . . . ?
La01 N3 C8 N4 2.0(17) . . . . ?
La01 N3 C8 C7 -179.9(12) . . . . ?
La01 N5 C11 C10 157.8(9) . . . . ?
La01 N21 N22 C59 -168.9(11) . . . . ?
La01 N21 N22 C60 5(2) . . . . ?
La01 N21 C57 C58 168.3(12) . . . . ?
La01 N23 C60 N22 -6.1(19) . . . . ?
La01 N23 C60 C61 -177.0(12) . . . . ?
La01 N23 C64 N24 -1.3(17) . . . . ?
La01 N23 C64 C63 176.8(12) . . . . ?
La01 N25 C67 C66 152.5(10) . . . . ?
La02 N6 N7 C20 -152.4(10) . . . . ?
La02 N6 N7 C21 26.5(16) . . . . ?
La02 N6 C19 C18 149.1(10) . . . . ?
La02 N8 C21 N7 -2.8(18) . . . . ?
La02 N8 C21 C22 -178.3(13) . . . . ?
La02 N8 C25 N9 -5(2) . . . . ?
La02 N8 C25 C24 -177.4(15) . . . . ?
La02 N10 C28 C27 167.9(14) . . . . ?
La02 N26 N27 C76 -160.9(11) . . . . ?
La02 N26 N27 C77 22(2) . . . . ?
La02 N26 C75 C74 160.5(11) . . . . ?
La02 N28 C77 N27 -3(2) . . . . ?
La02 N28 C77 C78 176.9(16) . . . . ?
La02 N28 C81 N29 5(2) . . . . ?
La02 N28 C81 C80 179.9(16) . . . . ?
La02 N30 C85 C84 173.4(12) . . . . ?
La03 N16 N17 C37 -151.2(10) . . . . ?
La03 N16 N17 C38 31.0(16) . . . . ?
La03 N16 C35 C36 148.4(9) . . . . ?
La03 N18 C38 N17 -6.8(16) . . . . ?
La03 N18 C38 C39 177.4(11) . . . . ?
La03 N18 C42 N19 0.1(18) . . . . ?
La03 N18 C42 C41 -177.3(13) . . . . ?
La03 N20 C45 C44 168.1(14) . . . . ?
La03 N36 N37 C104 -162.2(11) . . . . ?
La03 N36 N37 C106 20.8(18) . . . . ?
La03 N36 C105 C103 158.1(11) . . . . ?
La03 N38 C106 N37 -13(2) . . . . ?
La03 N38 C106 C107 172.4(14) . . . . ?
La03 N38 C110 N39 7(2) . . . . ?
La03 N38 C110 C109 -173.3(14) . . . . ?
La03 N40 C113 C112 177.0(12) . . . . ?
La04 N11 N12 C48 -159.9(10) . . . . ?
La04 N11 N12 C49 24.4(16) . . . . ?
La04 N11 C47 C46 159.7(11) . . . . ?
La04 N15 C56 C55 164.7(16) . . . . ?
La04 N31 N32 C94 -152.8(10) . . . . ?
La04 N31 N32 C95 27.3(17) . . . . ?
La04 N31 C93 C92 147.9(10) . . . . ?
La04 N33 C95 N32 2.4(19) . . . . ?
La04 N33 C95 C96 179.1(11) . . . . ?
La04 N33 C99 N34 -6(2) . . . . ?
La04 N33 C99 C98 177.4(12) . . . . ?
La04 N35 C102 C101 165.3(15) . . . . ?
La04 N13 C53 N14 4.4(13) . . . . ?
La04 N13 C53 C52 -172.3(7) . . . . ?
O1 S1 C114 F7 62(2) . . . . ?
O1 S1 C114 F8 172.5(17) . . . . ?
O1 S1 C114 F9 -76.8(19) . . . . ?
O2 S1 O1 La01 -47(3) . . . . ?
O2 S1 C114 F7 -55(2) . . . . ?
O2 S1 C114 F8 55.4(19) . . . . ?
O2 S1 C114 F9 166.1(17) . . . . ?
O3 S1 O1 La01 81(3) . . . . ?
O3 S1 C114 F7 -171.5(19) . . . . ?
O3 S1 C114 F8 -61(2) . . . . ?
O3 S1 C114 F9 49(2) . . . . ?
O4 S2 C115 F1 -177.7(17) . . . . ?
O4 S2 C115 F2 -68(2) . . . . ?
O4 S2 C115 F3 62(3) . . . . ?
O5 S2 O4 La01 60.3(15) . . . . ?
O5 S2 C115 F1 -57(2) . . . . ?
O5 S2 C115 F2 53(2) . . . . ?
O5 S2 C115 F3 -176(2) . . . . ?
O6 S2 O4 La01 -77.7(15) . . . . ?
O6 S2 C115 F1 65.0(19) . . . . ?
O6 S2 C115 F2 174.2(19) . . . . ?
O6 S2 C115 F3 -55(3) . . . . ?
O7 S3 C116 F4 63.6(19) . . . . ?
O7 S3 C116 F5 -54(2) . . . . ?
O7 S3 C116 F6 -177.6(18) . . . . ?
O8 S3 O7 La01 -69.6(17) . . . . ?
O8 S3 C116 F4 -56.7(19) . . . . ?
O8 S3 C116 F5 -174.4(19) . . . . ?
O8 S3 C116 F6 62(2) . . . . ?
O9 S3 O7 La01 66.7(15) . . . . ?
O9 S3 C116 F4 -176.7(16) . . . . ?
O9 S3 C116 F5 66(2) . . . . ?
O9 S3 C116 F6 -58(2) . . . . ?
O11 S4 C118 F10 -62(2) . . . . ?
O11 S4 C118 F11 -179(2) . . . . ?
O11 S4 C118 F12 55(2) . . . . ?
O12 S4 O11 La02 -79.4(16) . . . . ?
O12 S4 C118 F10 179.0(18) . . . . ?
O12 S4 C118 F11 61(3) . . . . ?
O12 S4 C118 F12 -65(2) . . . . ?
O13 S4 O11 La02 60.1(16) . . . . ?
O13 S4 C118 F10 57(2) . . . . ?
O13 S4 C118 F11 -61(3) . . . . ?
O13 S4 C118 F12 174(2) . . . . ?
O14 S5 C117 F13 53(3) . . . . ?
O14 S5 C117 F14 -51(3) . . . . ?
O14 S5 C117 F15 165(3) . . . . ?
O15 S5 O14 La02 7(2) . . . . ?
O15 S5 C117 F13 173(2) . . . . ?
O15 S5 C117 F14 69(3) . . . . ?
O15 S5 C117 F15 -75(3) . . . . ?
O16 S5 O14 La02 -122.8(16) . . . . ?
O16 S5 C117 F13 -75(2) . . . . ?
O16 S5 C117 F14 -178(2) . . . . ?
O16 S5 C117 F15 38(3) . . . . ?
O19 S6 C120 F16 -179.3(19) . . . . ?
O19 S6 C120 F17 -64(2) . . . . ?
O19 S6 C120 F18 56(3) . . . . ?
O20 S6 O19 La04 76.7(18) . . . . ?
O20 S6 C120 F16 -62(2) . . . . ?
O20 S6 C120 F17 53.6(19) . . . . ?
O20 S6 C120 F18 173(2) . . . . ?
O21 S6 O19 La04 -57(2) . . . . ?
O21 S6 C120 F16 58(2) . . . . ?
O21 S6 C120 F17 173.7(16) . . . . ?
O21 S6 C120 F18 -67(3) . . . . ?
O22 S7 C119 F19 -173(2) . . . . ?
O22 S7 C119 F20 -79(2) . . . . ?
O22 S7 C119 F21 50(4) . . . . ?
O23 S7 O22 La04 -61(3) . . . . ?
O23 S7 C119 F19 73(3) . . . . ?
O23 S7 C119 F20 167.6(19) . . . . ?
O23 S7 C119 F21 -64(4) . . . . ?
O24 S7 O22 La04 65(3) . . . . ?
O24 S7 C119 F19 -43(3) . . . . ?
O24 S7 C119 F20 51(2) . . . . ?
O24 S7 C119 F21 179(3) . . . . ?
O27 S8 C121 F22 -59(3) . . . . ?
O27 S8 C121 F23 60(3) . . . . ?
O27 S8 C121 F24 176(2) . . . . ?
O28 S8 O27 La03 -64(2) . . . . ?
O28 S8 C121 F22 178(3) . . . . ?
O28 S8 C121 F23 -64(3) . . . . ?
O28 S8 C121 F24 53(3) . . . . ?
O29 S8 O27 La03 68.4(19) . . . . ?
O29 S8 C121 F22 60(3) . . . . ?
O29 S8 C121 F23 178(2) . . . . ?
O29 S8 C121 F24 -66(3) . . . . ?
O30 S9 C1A F25 42.3(18) . . . . ?
O30 S9 C1A F26 165.8(15) . . . . ?
O30 S9 C1A F27A -74.2(14) . . . . ?
O30 S9 C1B F25 -30.2(18) . . . . ?
O30 S9 C1B F26 -147.0(14) . . . . ?
O30 S9 C1B F27B 92.3(17) . . . . ?
O31A S9 O30 La03 -127(2) . . . . ?
O31A S9 C1A F25 -76(2) . . . . ?
O31A S9 C1A F26 47(2) . . . . ?
O31A S9 C1A F27A 167.5(16) . . . . ?
O31B S9 O30 La03 -94(5) . . . . ?
O31B S9 C1B F25 -177(3) . . . . ?
O31B S9 C1B F26 66(3) . . . . ?
O31B S9 C1B F27B -54(3) . . . . ?
O32A S9 O30 La03 -9(3) . . . . ?
O32A S9 C1A F25 172.5(19) . . . . ?
O32A S9 C1A F26 -64(2) . . . . ?
O32A S9 C1A F27A 56.1(18) . . . . ?
O32B S9 O30 La03 41(3) . . . . ?
O32B S9 C1B F25 80(3) . . . . ?
O32B S9 C1B F26 -37(2) . . . . ?
O32B S9 C1B F27B -158(2) . . . . ?
N1 N2 C3 C2 -4.3(19) . . . . ?
N1 N2 C4 N3 -1.9(19) . . . . ?
N1 N2 C4 C5 170.8(14) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
N2 N1 C1 C2 -0.8(18) . . . . ?
N2 C4 C5 C6 -174.1(14) . . . . ?
N3 C4 C5 C6 -2(2) . . . . ?
N4 N5 C11 C10 2.1(15) . . . . ?
N4 C9 C10 C11 1.8(15) . . . . ?
N4 C9 C10 C12 174.8(13) . . . . ?
N5 N4 C8 N3 -19.4(17) . . . . ?
N5 N4 C8 C7 162.4(13) . . . . ?
N5 N4 C9 C10 -0.7(16) . . . . ?
N6 N7 C20 C18 -1.6(18) . . . . ?
N6 N7 C21 N8 -14.9(19) . . . . ?
N6 N7 C21 C22 161.0(14) . . . . ?
N7 N6 C19 C18 -2.3(16) . . . . ?
N7 C21 C22 C23 -175.6(15) . . . . ?
N8 C21 C22 C23 0(3) . . . . ?
N9 N10 C28 C27 1(2) . . . . ?
N9 C26 C27 C28 -7(3) . . . . ?
N10 N9 C25 N8 -3(2) . . . . ?
N10 N9 C25 C24 169.7(16) . . . . ?
N10 N9 C26 C27 8(2) . . . . ?
N11 N12 C48 C46 -0.2(17) . . . . ?
N11 N12 C49 N13 -10.4(15) . . . . ?
N11 N12 C49 C50 171.6(9) . . . . ?
N12 N11 C47 C46 0.8(17) . . . . ?
N12 C49 N13 La04 -5.7(11) . . . . ?
N12 C49 N13 C53 -178.1(12) . . . . ?
N12 C49 C50 C51 178.0(12) . . . . ?
N14 N15 C56 C55 -6(2) . . . . ?
N14 C53 C52 C51 -176.3(16) . . . . ?
N14 C54 C55 C56 0(3) . . . . ?
N15 N14 C53 N13 -12(2) . . . . ?
N15 N14 C53 C52 164.3(14) . . . . ?
N15 N14 C54 C55 -4(3) . . . . ?
N16 N17 C37 C36 0.7(17) . . . . ?
N16 N17 C38 N18 -15.3(18) . . . . ?
N16 N17 C38 C39 160.5(14) . . . . ?
N16 C35 C36 C33 -175.4(13) . . . . ?
N16 C35 C36 C37 -0.3(16) . . . . ?
N17 N16 C35 C36 0.7(16) . . . . ?
N17 C38 C39 C40 -178.1(16) . . . . ?
N18 C38 C39 C40 -3(2) . . . . ?
N19 N20 C45 C44 3(2) . . . . ?
N19 C43 C44 C45 1(3) . . . . ?
N20 N19 C42 N18 -6(2) . . . . ?
N20 N19 C42 C41 171.3(16) . . . . ?
N20 N19 C43 C44 1(2) . . . . ?
N21 N22 C59 C58 -4(2) . . . . ?
N21 N22 C60 N23 1(2) . . . . ?
N21 N22 C60 C61 171.2(15) . . . . ?
N21 C57 C58 C59 4(2) . . . . ?
N22 N21 C57 C58 -6.0(19) . . . . ?
N22 C60 C61 C62 -171.9(17) . . . . ?
N23 C60 C61 C62 -2(3) . . . . ?
N24 N25 C67 C66 1.1(17) . . . . ?
N24 C65 C66 C67 6.9(15) . . . . ?
N24 C65 C66 C68 177.7(15) . . . . ?
N25 N24 C64 N23 -16.5(18) . . . . ?
N25 N24 C64 C63 165.2(13) . . . . ?
N25 N24 C65 C66 -7.0(17) . . . . ?
N26 N27 C76 C74 2(2) . . . . ?
N26 N27 C77 N28 -10(2) . . . . ?
N26 N27 C77 C78 169.5(18) . . . . ?
N27 N26 C75 C74 1.1(18) . . . . ?
N27 C77 C78 C79 -173.1(19) . . . . ?
N28 C77 C78 C79 7(3) . . . . ?
N29 N30 C85 C84 -1(2) . . . . ?
N29 C83 C84 C85 -6(2) . . . . ?
N30 N29 C81 N28 -11(3) . . . . ?
N30 N29 C81 C80 173.7(18) . . . . ?
N30 N29 C83 C84 6(2) . . . . ?
N31 N32 C94 C92 1.8(17) . . . . ?
N31 N32 C95 N33 -18(2) . . . . ?
N31 N32 C95 C96 165.0(14) . . . . ?
N32 N31 C93 C92 -7.3(17) . . . . ?
N32 C95 C96 C97 -177.0(17) . . . . ?
N33 C95 C96 C97 6(2) . . . . ?
N34 N35 C102 C101 -1(2) . . . . ?
N34 C100 C101 C102 -4(3) . . . . ?
N35 N34 C99 N33 -4(2) . . . . ?
N35 N34 C99 C98 173.0(17) . . . . ?
N35 N34 C100 C101 3(3) . . . . ?
N36 N37 C104 C103 4.8(19) . . . . ?
N36 N37 C106 N38 -4(2) . . . . ?
N36 N37 C106 C107 171.4(15) . . . . ?
N37 N36 C105 C103 0.4(18) . . . . ?
N37 C106 C107 C108 -179.5(16) . . . . ?
N38 C106 C107 C108 -5(3) . . . . ?
N39 N40 C113 C112 -1(2) . . . . ?
N39 C111 C112 C113 0(3) . . . . ?
N40 N39 C110 N38 -7(3) . . . . ?
N40 N39 C110 C109 172.8(18) . . . . ?
N40 N39 C111 C112 -1(2) . . . . ?
C1 N1 N2 C3 3.2(17) . . . . ?
C1 N1 N2 C4 -178.9(13) . . . . ?
C1 C2 C3 N2 3.5(19) . . . . ?
C1A S9 O30 La03 111.5(18) . . . . ?
C1B S9 O30 La03 145.0(17) . . . . ?
C3 N2 C4 N3 175.8(14) . . . . ?
C3 N2 C4 C5 -12(2) . . . . ?
C4 N2 C3 C2 178.0(15) . . . . ?
C4 N3 C8 N4 179.2(12) . . . . ?
C4 N3 C8 C7 -3(2) . . . . ?
C4 C5 C6 C7 0(3) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 N3 1(2) . . . . ?
C6 C7 C8 N4 178.6(13) . . . . ?
C8 N3 C4 N2 175.7(13) . . . . ?
C8 N3 C4 C5 4(2) . . . . ?
C8 N4 N5 La01 30.0(15) . . . . ?
C8 N4 N5 C11 -172.9(12) . . . . ?
C8 N4 C9 C10 170.0(13) . . . . ?
C9 N4 N5 La01 -157.9(9) . . . . ?
C9 N4 N5 C11 -0.8(15) . . . . ?
C9 N4 C8 N3 170.1(14) . . . . ?
C9 N4 C8 C7 -8(2) . . . . ?
C9 C10 C11 N5 -2.5(16) . . . . ?
C9 C10 C12 C13 -20(2) . . . . ?
C9 C10 C12 C17 165.4(14) . . . . ?
C10 C12 C13 C14 -172.4(12) . . . . ?
C10 C12 C17 C16 175.5(12) . . . . ?
C11 C10 C12 C13 151.4(14) . . . . ?
C11 C10 C12 C17 -23(2) . . . . ?
C12 C10 C11 N5 -175.4(13) . . . . ?
C12 C13 C14 C15 -4.0(19) . . . . ?
C12 C13 C14 C18 -179.4(13) . . . . ?
C13 C12 C17 C16 1(2) . . . . ?
C13 C14 C15 C16 3.6(19) . . . . ?
C13 C14 C18 C19 -29(2) . . . . ?
C13 C14 C18 C20 159.3(16) . . . . ?
C14 C15 C16 C17 -1.2(19) . . . . ?
C14 C15 C16 C29 173.6(12) . . . . ?
C14 C18 C19 N6 -172.6(14) . . . . ?
C14 C18 C20 N7 173.5(15) . . . . ?
C15 C14 C18 C19 156.2(14) . . . . ?
C15 C14 C18 C20 -16(3) . . . . ?
C15 C16 C17 C12 -1.0(19) . . . . ?
C15 C16 C29 C30 30.3(19) . . . . ?
C15 C16 C29 C34 -150.3(13) . . . . ?
C16 C29 C30 C31 179.8(12) . . . . ?
C16 C29 C34 C33 178.1(12) . . . . ?
C17 C12 C13 C14 2(2) . . . . ?
C17 C16 C29 C30 -155.1(13) . . . . ?
C17 C16 C29 C34 24.3(19) . . . . ?
C18 C14 C15 C16 179.1(13) . . . . ?
C19 N6 N7 C20 2.3(16) . . . . ?
C19 N6 N7 C21 -178.8(14) . . . . ?
C19 C18 C20 N7 0.2(16) . . . . ?
C20 N7 C21 N8 163.7(15) . . . . ?
C20 N7 C21 C22 -20(2) . . . . ?
C20 C18 C19 N6 1.4(17) . . . . ?
C21 N7 C20 C18 179.7(15) . . . . ?
C21 N8 C25 N9 176.7(14) . . . . ?
C21 N8 C25 C24 4(3) . . . . ?
C21 C22 C23 C24 -3(3) . . . . ?
C22 C23 C24 C25 6(3) . . . . ?
C23 C24 C25 N8 -8(3) . . . . ?
C23 C24 C25 N9 -179.7(17) . . . . ?
C25 N8 C21 N7 175.5(13) . . . . ?
C25 N8 C21 C22 0(2) . . . . ?
C25 N9 N10 La02 10.3(19) . . . . ?
C25 N9 N10 C28 178.9(16) . . . . ?
C25 N9 C26 C27 -176.8(19) . . . . ?
C26 N9 N10 La02 -174.2(12) . . . . ?
C26 N9 N10 C28 -5.5(19) . . . . ?
C26 N9 C25 N8 -177.8(18) . . . . ?
C26 N9 C25 C24 -5(3) . . . . ?
C26 C27 C28 N10 3(3) . . . . ?
C29 C16 C17 C12 -175.9(12) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C29 C30 C31 C46 176.7(13) . . . . ?
C30 C29 C34 C33 -2.5(19) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C30 C31 C46 C47 -19(2) . . . . ?
C30 C31 C46 C48 163.3(15) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C31 C32 C33 C36 176.8(13) . . . . ?
C31 C46 C47 N11 -178.7(13) . . . . ?
C31 C46 C48 N12 178.4(14) . . . . ?
C32 C31 C46 C47 155.7(15) . . . . ?
C32 C31 C46 C48 -22(2) . . . . ?
C32 C33 C34 C29 2.9(19) . . . . ?
C32 C33 C36 C35 -19(2) . . . . ?
C32 C33 C36 C37 167.8(15) . . . . ?
C33 C36 C37 N17 174.4(14) . . . . ?
C34 C29 C30 C31 0.4(19) . . . . ?
C34 C33 C36 C35 159.2(13) . . . . ?
C34 C33 C36 C37 -14(2) . . . . ?
C35 N16 N17 C37 -0.8(16) . . . . ?
C35 N16 N17 C38 -178.7(14) . . . . ?
C35 C36 C37 N17 -0.3(16) . . . . ?
C36 C33 C34 C29 -175.1(12) . . . . ?
C37 N17 C38 N18 167.3(14) . . . . ?
C37 N17 C38 C39 -17(2) . . . . ?
C38 N17 C37 C36 178.3(14) . . . . ?
C38 N18 C42 N19 173.3(13) . . . . ?
C38 N18 C42 C41 -4(2) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
C39 C40 C41 C42 0(3) . . . . ?
C40 C41 C42 N18 2(3) . . . . ?
C40 C41 C42 N19 -174.8(16) . . . . ?
C42 N18 C38 N17 -180.0(13) . . . . ?
C42 N18 C38 C39 4(2) . . . . ?
C42 N19 N20 La03 9(2) . . . . ?
C42 N19 N20 C45 176.1(17) . . . . ?
C42 N19 C43 C44 -177.6(19) . . . . ?
C43 N19 N20 La03 -169.2(12) . . . . ?
C43 N19 N20 C45 -2(2) . . . . ?
C43 N19 C42 N18 171.8(18) . . . . ?
C43 N19 C42 C41 -11(3) . . . . ?
C43 C44 C45 N20 -3(3) . . . . ?
C46 C31 C32 C33 -176.2(13) . . . . ?
C47 N11 N12 C48 -0.4(16) . . . . ?
C47 N11 N12 C49 -176.0(12) . . . . ?
C47 C46 C48 N12 0.7(17) . . . . ?
C48 N12 C49 N13 175.2(13) . . . . ?
C48 N12 C49 C50 -3(2) . . . . ?
C48 C46 C47 N11 -0.9(18) . . . . ?
C49 N12 C48 C46 174.4(14) . . . . ?
C49 N13 C53 N14 176.7(14) . . . . ?
C49 N13 C53 C52 0.0 . . . . ?
N13 C49 C50 C51 0.0 . . . . ?
N13 C53 C52 C51 0.0 . . . . ?
C53 N14 N15 La04 15(3) . . . . ?
C53 N14 N15 C56 -173.1(18) . . . . ?
C53 N14 C54 C55 175(2) . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C50 C49 N13 La04 172.4(7) . . . . ?
C50 C49 N13 C53 0.0 . . . . ?
C54 N14 N15 La04 -165.8(13) . . . . ?
C54 N14 N15 C56 6(2) . . . . ?
C54 N14 C53 N13 168.8(17) . . . . ?
C54 N14 C53 C52 -15(3) . . . . ?
C54 C55 C56 N15 4(3) . . . . ?
C57 N21 N22 C59 6.4(19) . . . . ?
C57 N21 N22 C60 -179.4(16) . . . . ?
C57 C58 C59 N22 1(2) . . . . ?
C59 N22 C60 N23 173.5(16) . . . . ?
C59 N22 C60 C61 -16(3) . . . . ?
C60 N22 C59 C58 -178.1(18) . . . . ?
C60 N23 C64 N24 176.9(13) . . . . ?
C60 N23 C64 C63 -5(2) . . . . ?
C60 C61 C62 C63 -1(3) . . . . ?
C61 C62 C63 C64 1(3) . . . . ?
C62 C63 C64 N23 2(2) . . . . ?
C62 C63 C64 N24 180.0(14) . . . . ?
C64 N23 C60 N22 175.6(13) . . . . ?
C64 N23 C60 C61 5(2) . . . . ?
C64 N24 N25 La01 27.5(15) . . . . ?
C64 N24 N25 C67 -178.7(13) . . . . ?
C64 N24 C65 C66 175.7(14) . . . . ?
C65 N24 N25 La01 -150.2(10) . . . . ?
C65 N24 N25 C67 3.7(16) . . . . ?
C65 N24 C64 N23 160.6(14) . . . . ?
C65 N24 C64 C63 -18(2) . . . . ?
C65 C66 C67 N25 -4.8(16) . . . . ?
C65 C66 C68 C69 164.0(15) . . . . ?
C65 C66 C68 C73 -18(2) . . . . ?
C66 C68 C69 C70 178.0(15) . . . . ?
C66 C68 C73 C72 179.2(14) . . . . ?
C67 C66 C68 C69 -27(2) . . . . ?
C67 C66 C68 C73 150.1(15) . . . . ?
C68 C66 C67 N25 -176.2(14) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
C68 C69 C70 C74 -179.2(14) . . . . ?
C69 C68 C73 C72 -3(2) . . . . ?
C69 C70 C71 C72 1(2) . . . . ?
C69 C70 C74 C75 154.1(16) . . . . ?
C69 C70 C74 C76 -21(3) . . . . ?
C70 C71 C72 C73 -4(2) . . . . ?
C70 C71 C72 C86 -177.3(14) . . . . ?
C70 C74 C75 N26 -176.1(14) . . . . ?
C70 C74 C76 N27 174.6(17) . . . . ?
C71 C70 C74 C75 -26(2) . . . . ?
C71 C70 C74 C76 159.9(18) . . . . ?
C71 C72 C73 C68 5(2) . . . . ?
C71 C72 C86 C87 25(2) . . . . ?
C71 C72 C86 C91 -156.8(14) . . . . ?
C72 C86 C87 C88 -178.2(13) . . . . ?
C72 C86 C91 C90 -178.7(14) . . . . ?
C73 C68 C69 C70 0(2) . . . . ?
C73 C72 C86 C87 -148.4(15) . . . . ?
C73 C72 C86 C91 30(2) . . . . ?
C74 C70 C71 C72 -179.0(14) . . . . ?
C75 N26 N27 C76 -1.5(18) . . . . ?
C75 N26 N27 C77 -178.8(15) . . . . ?
C75 C74 C76 N27 -0.7(19) . . . . ?
C76 N27 C77 N28 173.0(18) . . . . ?
C76 N27 C77 C78 -7(3) . . . . ?
C76 C74 C75 N26 0(2) . . . . ?
C77 N27 C76 C74 178.4(18) . . . . ?
C77 N28 C81 N29 179.5(17) . . . . ?
C77 N28 C81 C80 -6(3) . . . . ?
C77 C78 C79 C80 -14(3) . . . . ?
C78 C79 C80 C81 12(4) . . . . ?
C79 C80 C81 N28 -1(4) . . . . ?
C79 C80 C81 N29 173(2) . . . . ?
C81 N28 C77 N27 -177.6(16) . . . . ?
C81 N28 C77 C78 3(3) . . . . ?
C81 N29 N30 La02 12(2) . . . . ?
C81 N29 N30 C85 -172.6(17) . . . . ?
C81 N29 C83 C84 175.1(19) . . . . ?
C83 N29 N30 La02 -178.0(11) . . . . ?
C83 N29 N30 C85 -2.9(19) . . . . ?
C83 N29 C81 N28 -179.5(17) . . . . ?
C83 N29 C81 C80 6(3) . . . . ?
C83 C84 C85 N30 5(2) . . . . ?
C86 C72 C73 C68 178.2(13) . . . . ?
C86 C87 C88 C89 -4(2) . . . . ?
C86 C87 C88 C92 -175.7(13) . . . . ?
C87 C86 C91 C90 0(2) . . . . ?
C87 C88 C89 C90 1(2) . . . . ?
C87 C88 C92 C93 156.5(15) . . . . ?
C87 C88 C92 C94 -29(2) . . . . ?
C88 C89 C90 C91 2(2) . . . . ?
C88 C89 C90 C103 -175.8(14) . . . . ?
C88 C92 C93 N31 -176.3(15) . . . . ?
C88 C92 C94 N32 178.9(15) . . . . ?
C89 C88 C92 C93 -15(2) . . . . ?
C89 C88 C92 C94 159.1(16) . . . . ?
C89 C90 C91 C86 -2(2) . . . . ?
C89 C90 C103 C104 -21(3) . . . . ?
C89 C90 C103 C105 161.9(16) . . . . ?
C90 C103 C104 N37 178.2(15) . . . . ?
C90 C103 C105 N36 -179.9(14) . . . . ?
C91 C86 C87 C88 3(2) . . . . ?
C91 C90 C103 C104 161.4(16) . . . . ?
C91 C90 C103 C105 -16(3) . . . . ?
C92 C88 C89 C90 172.7(14) . . . . ?
C93 N31 N32 C94 3.5(17) . . . . ?
C93 N31 N32 C95 -176.4(15) . . . . ?
C93 C92 C94 N32 -5.9(17) . . . . ?
C94 N32 C95 N33 161.7(15) . . . . ?
C94 N32 C95 C96 -15(3) . . . . ?
C94 C92 C93 N31 8.3(18) . . . . ?
C95 N32 C94 C92 -178.3(17) . . . . ?
C95 N33 C99 N34 178.9(14) . . . . ?
C95 N33 C99 C98 2(2) . . . . ?
C95 C96 C97 C98 -4(3) . . . . ?
C96 C97 C98 C99 0(3) . . . . ?
C97 C98 C99 N33 1(3) . . . . ?
C97 C98 C99 N34 -175.8(17) . . . . ?
C99 N33 C95 N32 178.0(15) . . . . ?
C99 N33 C95 C96 -5(2) . . . . ?
C99 N34 N35 La04 12(2) . . . . ?
C99 N34 N35 C102 -179.9(16) . . . . ?
C99 N34 C100 C101 -178(2) . . . . ?
C100 N34 N35 La04 -168.8(12) . . . . ?
C100 N34 N35 C102 -1(2) . . . . ?
C100 N34 C99 N33 177.1(17) . . . . ?
C100 N34 C99 C98 -6(3) . . . . ?
C100 C101 C102 N35 3(3) . . . . ?
C103 C90 C91 C86 175.2(14) . . . . ?
C104 N37 C106 N38 -179.9(17) . . . . ?
C104 N37 C106 C107 -5(3) . . . . ?
C104 C103 C105 N36 2(2) . . . . ?
C105 N36 N37 C104 -3.2(17) . . . . ?
C105 N36 N37 C106 179.8(14) . . . . ?
C105 C103 C104 N37 -4.3(19) . . . . ?
C106 N37 C104 C103 -178.7(16) . . . . ?
C106 N38 C110 N39 170.6(16) . . . . ?
C106 N38 C110 C109 -9(3) . . . . ?
C106 C107 C108 C109 2(3) . . . . ?
C107 C108 C109 C110 -3(3) . . . . ?
C108 C109 C110 N38 7(3) . . . . ?
C108 C109 C110 N39 -173(2) . . . . ?
C110 N38 C106 N37 -176.9(14) . . . . ?
C110 N38 C106 C107 9(3) . . . . ?
C110 N39 N40 La03 4(2) . . . . ?
C110 N39 N40 C113 -178.1(18) . . . . ?
C110 N39 C111 C112 178.2(19) . . . . ?
C111 N39 N40 La03 -177.1(11) . . . . ?
C111 N39 N40 C113 0.8(19) . . . . ?
C111 N39 C110 N38 174.2(16) . . . . ?
C111 N39 C110 C109 -6(3) . . . . ?
C111 C112 C113 N40 0(3) . . . . ?
C114 S1 O1 La01 -159(2) . . . . ?
C115 S2 O4 La01 174.3(16) . . . . ?
C116 S3 O7 La01 178.3(16) . . . . ?
C117 S5 O14 La02 116.2(19) . . . . ?
C118 S4 O11 La02 170.5(16) . . . . ?
C119 S7 O22 La04 -164(3) . . . . ?
C120 S6 O19 La04 -173.2(19) . . . . ?
C121 S8 O27 La03 177(2) . . . . ?

