# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_shelx-sr
_database_code_depnum_ccdc_archive 'CCDC 1480879'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C155 H119.50 N14.50 O16 S6 Y4'
_chemical_formula_weight         2989.15

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1362(16)
_cell_length_b                   16.0996(18)
_cell_length_c                   16.6069(17)
_cell_angle_alpha                77.230(10)
_cell_angle_beta                 70.272(9)
_cell_angle_gamma                76.776(10)
_cell_volume                     3662.4(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3827
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      25.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1531
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7702
_exptl_absorpt_correction_T_max  0.8467
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40030
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.02
_reflns_number_total             12810
_reflns_number_gt                7273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1312P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12810
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     378
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2161
_refine_ls_wR_factor_gt          0.1905
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.57449(4) -0.06502(4) 0.41026(4) 0.0409(2) Uani 1 1 d . . .
Y2 Y 0.64580(4) 0.13069(4) 0.40692(4) 0.0426(2) Uani 1 1 d . . .
S1 S 0.9236(2) -0.6110(2) 0.6281(3) 0.1485(16) Uani 1 1 d . . .
S2 S 1.23633(14) -0.01959(16) -0.07160(13) 0.0727(6) Uani 1 1 d . . .
O1 O 0.5079(3) -0.1851(3) 0.4994(3) 0.0533(12) Uani 1 1 d . . .
O2 O 0.7154(3) -0.0009(3) 0.3549(3) 0.0482(11) Uani 1 1 d . . .
O3 O 0.5457(3) 0.0836(3) 0.3522(3) 0.0447(10) Uani 1 1 d . . .
O4 O 0.4918(3) -0.0725(3) 0.3179(3) 0.0579(12) Uani 1 1 d . A .
O5 O 0.6668(3) -0.1593(3) 0.3157(4) 0.0653(14) Uani 1 1 d . A .
O6 O 0.6966(3) 0.2491(3) 0.4211(3) 0.0526(12) Uani 1 1 d . B .
O7 O 0.7472(3) 0.0780(3) 0.4906(3) 0.0517(12) Uani 1 1 d . B .
O8 O 0.4198(3) -0.0190(2) 0.4925(2) 0.0384(10) Uani 1 1 d . . .
H8 H 0.3783 0.0126 0.4559 0.046 Uiso 1 1 calc R . .
N1 N 0.6838(4) -0.1656(4) 0.4863(4) 0.0530(15) Uani 1 1 d . . .
N2 N 0.7649(5) -0.4676(5) 0.6031(6) 0.091(2) Uani 1 1 d . . .
N3 N 0.7931(3) 0.1392(3) 0.2762(4) 0.0457(13) Uani 1 1 d . . .
N4 N 1.0590(4) -0.0301(4) 0.0854(4) 0.0619(16) Uani 1 1 d . . .
N5 N 0.5808(4) 0.2455(4) 0.3024(4) 0.0554(15) Uani 1 1 d . . .
C1 C 0.7729(5) -0.1558(6) 0.4810(5) 0.074(2) Uani 1 1 d . . .
H1A H 0.7913 -0.1007 0.4574 0.089 Uiso 1 1 calc R . .
C2 C 0.8398(5) -0.2238(6) 0.5089(6) 0.074(2) Uani 1 1 d . . .
H2A H 0.9006 -0.2138 0.5050 0.089 Uiso 1 1 calc R . .
C3 C 0.8157(6) -0.3015(6) 0.5404(6) 0.084(3) Uani 1 1 d . . .
H3A H 0.8595 -0.3473 0.5598 0.101 Uiso 1 1 calc R . .
C4 C 0.7290(5) -0.3161(6) 0.5451(6) 0.073(2) Uani 1 1 d . . .
C5 C 0.6990(6) -0.3999(6) 0.5777(6) 0.082(3) Uani 1 1 d . . .
C6 C 0.6104(6) -0.4094(6) 0.5746(6) 0.077(2) Uani 1 1 d . . .
H6A H 0.5922 -0.4649 0.5910 0.093 Uiso 1 1 calc R . .
C7 C 0.5475(5) -0.3369(5) 0.5470(5) 0.067(2) Uani 1 1 d . . .
H7A H 0.4871 -0.3451 0.5477 0.080 Uiso 1 1 calc R . .
C8 C 0.5705(5) -0.2573(5) 0.5201(5) 0.0601(19) Uani 1 1 d . . .
C9 C 0.6651(4) -0.2455(5) 0.5161(4) 0.0523(18) Uani 1 1 d . . .
C10 C 0.7367(7) -0.5343(6) 0.6559(8) 0.098(3) Uani 1 1 d . . .
H10A H 0.6704 -0.5354 0.6801 0.117 Uiso 1 1 calc R . .
C11 C 0.8037(7) -0.6083(6) 0.6798(8) 0.096(3) Uani 1 1 d . . .
C12 C 0.7860(8) -0.6835(7) 0.7345(7) 0.099(3) Uani 1 1 d . . .
C13 C 0.8693(9) -0.7437(7) 0.7340(8) 0.105(3) Uani 1 1 d . . .
H13A H 0.8706 -0.7995 0.7681 0.126 Uiso 1 1 calc R . .
C14 C 0.9470(9) -0.7129(7) 0.6792(9) 0.129(5) Uani 1 1 d . . .
H14 H 1.0095 -0.7453 0.6700 0.155 Uiso 1 1 calc R . .
C15 C 0.6911(9) -0.7023(9) 0.7919(9) 0.146(5) Uani 1 1 d . . .
H15A H 0.6418 -0.6537 0.7814 0.219 Uiso 1 1 calc R . .
H15B H 0.6897 -0.7108 0.8525 0.219 Uiso 1 1 calc R . .
H15C H 0.6793 -0.7549 0.7795 0.219 Uiso 1 1 calc R . .
C16 C 0.8317(5) 0.2087(5) 0.2328(5) 0.061(2) Uani 1 1 d . . .
H16A H 0.8009 0.2626 0.2515 0.073 Uiso 1 1 calc R . .
C17 C 0.9147(5) 0.2084(5) 0.1612(5) 0.067(2) Uani 1 1 d . . .
H17A H 0.9383 0.2605 0.1327 0.080 Uiso 1 1 calc R . .
C18 C 0.9604(5) 0.1315(5) 0.1337(5) 0.066(2) Uani 1 1 d . . .
H18A H 1.0161 0.1297 0.0852 0.079 Uiso 1 1 calc R . .
C19 C 0.9252(5) 0.0553(5) 0.1770(5) 0.0540(18) Uani 1 1 d . . .
C20 C 0.9723(5) -0.0277(5) 0.1550(5) 0.0573(19) Uani 1 1 d . . .
C21 C 0.9326(5) -0.0978(5) 0.2031(5) 0.066(2) Uani 1 1 d . . .
H21A H 0.9641 -0.1535 0.1898 0.079 Uiso 1 1 calc R . .
C22 C 0.8467(5) -0.0912(5) 0.2721(5) 0.062(2) Uani 1 1 d . . .
H22A H 0.8222 -0.1420 0.3041 0.074 Uiso 1 1 calc R . .
C23 C 0.7974(4) -0.0106(5) 0.2936(5) 0.0530(18) Uani 1 1 d . . .
C24 C 0.8396(4) 0.0629(5) 0.2471(5) 0.0509(17) Uani 1 1 d . . .
C25 C 1.0958(5) -0.0995(6) 0.0550(5) 0.070(2) Uani 1 1 d . . .
H25A H 1.0632 -0.1476 0.0772 0.083 Uiso 1 1 calc R . .
C26 C 1.1864(5) -0.1083(6) -0.0131(5) 0.068(2) Uani 1 1 d . . .
C27 C 1.2438(6) -0.1820(6) -0.0414(5) 0.077(2) Uani 1 1 d . . .
C28 C 1.3259(7) -0.1648(8) -0.1070(6) 0.094(3) Uani 1 1 d . . .
H28A H 1.3742 -0.2086 -0.1328 0.113 Uiso 1 1 calc R . .
C29 C 1.3305(6) -0.0808(7) -0.1307(5) 0.074(2) Uani 1 1 d . . .
H29 H 1.3813 -0.0583 -0.1759 0.089 Uiso 1 1 calc R . .
C30 C 1.2182(8) -0.2735(7) -0.0039(7) 0.114(4) Uani 1 1 d . . .
H30A H 1.1573 -0.2693 0.0423 0.171 Uiso 1 1 calc R . .
H30B H 1.2681 -0.3097 0.0195 0.171 Uiso 1 1 calc R . .
H30C H 1.2129 -0.2992 -0.0500 0.171 Uiso 1 1 calc R . .
C31 C 0.6028(6) 0.3241(5) 0.2716(5) 0.072(2) Uani 1 1 d . . .
H31A H 0.6562 0.3369 0.2814 0.086 Uiso 1 1 calc R . .
C32 C 0.5507(6) 0.3899(6) 0.2250(6) 0.078(2) Uani 1 1 d . . .
H32A H 0.5700 0.4447 0.2026 0.094 Uiso 1 1 calc R . .
C33 C 0.4721(6) 0.3725(5) 0.2132(5) 0.069(2) Uani 1 1 d . . .
H33A H 0.4348 0.4163 0.1840 0.083 Uiso 1 1 calc R . .
C34 C 0.4462(5) 0.2903(5) 0.2439(5) 0.0568(19) Uani 1 1 d . . .
C35 C 0.3652(5) 0.2683(5) 0.2356(5) 0.066(2) Uani 1 1 d D . .
C36 C 0.3481(5) 0.1847(5) 0.2629(5) 0.063(2) Uani 1 1 d . . .
H36A H 0.2949 0.1694 0.2551 0.075 Uiso 1 1 calc R . .
C37 C 0.4082(5) 0.1220(5) 0.3022(5) 0.0591(19) Uani 1 1 d . . .
H37A H 0.3955 0.0645 0.3200 0.071 Uiso 1 1 calc R . .
C38 C 0.4868(4) 0.1422(5) 0.3159(4) 0.0495(17) Uani 1 1 d . . .
C39 C 0.5040(4) 0.2278(5) 0.2879(4) 0.0515(17) Uani 1 1 d . . .
C46 C 0.3371(16) -0.048(2) 0.2592(10) 0.12(2) Uani 0.32(2) 1 d PGU A 1
H46A H 0.3258 -0.0620 0.3201 0.144 Uiso 0.32(2) 1 calc PR A 1
C47 C 0.2609(11) -0.023(2) 0.2254(14) 0.129(19) Uani 0.32(2) 1 d PGU A 1
H47A H 0.1975 -0.0199 0.2632 0.154 Uiso 0.32(2) 1 calc PR A 1
C48 C 0.2775(12) -0.002(2) 0.1363(15) 0.077(9) Uani 0.32(2) 1 d PGU A 1
H48A H 0.2255 0.0151 0.1132 0.093 Uiso 0.32(2) 1 calc PR A 1
C49 C 0.3703(15) -0.006(2) 0.0811(11) 0.095(11) Uani 0.32(2) 1 d PGU A 1
H49A H 0.3816 0.0079 0.0202 0.114 Uiso 0.32(2) 1 calc PR A 1
C50 C 0.4465(10) -0.031(2) 0.1149(13) 0.081(10) Uani 0.32(2) 1 d PGU A 1
H50A H 0.5099 -0.0341 0.0772 0.097 Uiso 0.32(2) 1 calc PR A 1
C51 C 0.4299(13) -0.0520(17) 0.2040(14) 0.048(7) Uani 0.32(2) 1 d PGDU A 1
C46' C 0.3407(7) -0.0689(9) 0.2548(4) 0.056(4) Uani 0.68(2) 1 d PGU A 2
H46B H 0.3261 -0.0700 0.3153 0.067 Uiso 0.68(2) 1 calc PR A 2
C47' C 0.2678(5) -0.0511(10) 0.2171(6) 0.070(4) Uani 0.68(2) 1 d PGU A 2
H47B H 0.2034 -0.0399 0.2519 0.084 Uiso 0.68(2) 1 calc PR A 2
C48' C 0.2892(7) -0.0495(11) 0.1286(6) 0.094(5) Uani 0.68(2) 1 d PGU A 2
H48B H 0.2394 -0.0373 0.1029 0.113 Uiso 0.68(2) 1 calc PR A 2
C49' C 0.3835(8) -0.0658(12) 0.0777(4) 0.101(6) Uani 0.68(2) 1 d PGU A 2
H49B H 0.3981 -0.0647 0.0172 0.122 Uiso 0.68(2) 1 calc PR A 2
C50' C 0.4564(6) -0.0836(11) 0.1154(6) 0.090(5) Uani 0.68(2) 1 d PGU A 2
H50B H 0.5208 -0.0948 0.0806 0.108 Uiso 0.68(2) 1 calc PR A 2
C51' C 0.4350(6) -0.0852(9) 0.2039(6) 0.068(4) Uani 0.68(2) 1 d PGDU A 2
C52 C 0.5108(5) -0.0940(5) 0.2444(4) 0.064(2) Uani 1 1 d D . .
C53 C 0.5994(7) -0.1388(7) 0.2041(6) 0.088(3) Uani 1 1 d . A .
H53A H 0.6109 -0.1484 0.1467 0.105 Uiso 1 1 calc R . .
C54 C 0.6722(5) -0.1705(5) 0.2414(6) 0.076(3) Uani 1 1 d D . .
C61 C 0.7232(12) 0.4151(10) 0.3954(13) 0.100(10) Uani 0.60(2) 1 d PGU B 1
H61A H 0.6753 0.4016 0.3778 0.119 Uiso 0.60(2) 1 calc PR B 1
C62 C 0.7402(13) 0.4995(8) 0.3774(12) 0.167(16) Uani 0.60(2) 1 d PGU B 1
H62A H 0.7040 0.5437 0.3475 0.201 Uiso 0.60(2) 1 calc PR B 1
C63 C 0.8103(13) 0.5193(6) 0.4031(11) 0.103(7) Uani 0.60(2) 1 d PGU B 1
H63A H 0.8220 0.5770 0.3908 0.124 Uiso 0.60(2) 1 calc PR B 1
C64 C 0.8634(12) 0.4547(9) 0.4469(14) 0.120(7) Uani 0.60(2) 1 d PGU B 1
H64A H 0.9113 0.4682 0.4645 0.144 Uiso 0.60(2) 1 calc PR B 1
C65 C 0.8463(11) 0.3703(7) 0.4649(13) 0.099(6) Uani 0.60(2) 1 d PGU B 1
H65A H 0.8826 0.3261 0.4948 0.119 Uiso 0.60(2) 1 calc PR B 1
C66 C 0.7762(10) 0.3505(6) 0.4391(10) 0.069(3) Uani 0.60(2) 1 d PGDU B 1
C61' C 0.7193(10) 0.4226(9) 0.4085(14) 0.053(8) Uani 0.40(2) 1 d PGU B 2
H61B H 0.6562 0.4158 0.4160 0.064 Uiso 0.40(2) 1 calc PR B 2
C62' C 0.7442(11) 0.5045(7) 0.3843(11) 0.039(6) Uani 0.40(2) 1 d PGU B 2
H62B H 0.6980 0.5536 0.3751 0.046 Uiso 0.40(2) 1 calc PR B 2
C63' C 0.8365(13) 0.5145(7) 0.3733(14) 0.114(13) Uani 0.40(2) 1 d PGU B 2
H63B H 0.8535 0.5704 0.3567 0.137 Uiso 0.40(2) 1 calc PR B 2
C64' C 0.9040(11) 0.4425(10) 0.3867(17) 0.099(10) Uani 0.40(2) 1 d PGU B 2
H64B H 0.9672 0.4494 0.3793 0.118 Uiso 0.40(2) 1 calc PR B 2
C65' C 0.8792(12) 0.3606(8) 0.4110(15) 0.071(7) Uani 0.40(2) 1 d PGU B 2
H65B H 0.9253 0.3115 0.4201 0.085 Uiso 0.40(2) 1 calc PR B 2
C66' C 0.7868(13) 0.3507(6) 0.4219(14) 0.069(3) Uani 0.40(2) 1 d PGDU B 2
C67 C 0.7603(5) 0.2607(4) 0.4503(5) 0.0567(19) Uani 1 1 d D . .
C68 C 0.8105(5) 0.1967(5) 0.4949(5) 0.0592(19) Uani 1 1 d . B .
H68A H 0.8544 0.2138 0.5149 0.071 Uiso 1 1 calc R . .
C69 C 0.8042(4) 0.1106(5) 0.5139(4) 0.0500(17) Uani 1 1 d . . .
C70 C 0.8631(4) 0.0471(5) 0.5642(5) 0.0574(19) Uani 1 1 d . B .
C71 C 0.9368(5) 0.0682(6) 0.5832(5) 0.070(2) Uani 1 1 d . . .
H71A H 0.9511 0.1251 0.5640 0.084 Uiso 1 1 calc R B .
C72 C 0.9899(5) 0.0082(6) 0.6294(6) 0.075(2) Uani 1 1 d . B .
H72A H 1.0385 0.0250 0.6434 0.091 Uiso 1 1 calc R . .
C73 C 0.9736(5) -0.0747(6) 0.6553(5) 0.071(2) Uani 1 1 d . . .
H73A H 1.0122 -0.1161 0.6851 0.086 Uiso 1 1 calc R B .
C74 C 0.9004(5) -0.0981(6) 0.6380(5) 0.068(2) Uani 1 1 d . B .
H74A H 0.8870 -0.1553 0.6572 0.082 Uiso 1 1 calc R . .
C75 C 0.8467(5) -0.0374(5) 0.5924(5) 0.060(2) Uani 1 1 d . . .
H75A H 0.7970 -0.0541 0.5800 0.072 Uiso 1 1 calc R B .
N6 N 0.3110(5) 0.3331(4) 0.1892(4) 0.076(2) Uani 1 1 d D . .
C55 C 0.7677(6) -0.2269(7) 0.2014(7) 0.071(4) Uani 0.670(9) 1 d PGDU A 1
C56 C 0.8030(7) -0.2169(7) 0.1116(6) 0.094(5) Uani 0.670(9) 1 d PGU A 1
H56 H 0.7675 -0.1777 0.0773 0.113 Uiso 0.670(9) 1 calc PR A 1
C57 C 0.8902(8) -0.2642(7) 0.0719(6) 0.094(5) Uani 0.670(9) 1 d PGU A 1
H57 H 0.9143 -0.2574 0.0105 0.112 Uiso 0.670(9) 1 calc PR A 1
C58 C 0.9421(6) -0.3216(7) 0.1220(8) 0.107(6) Uani 0.670(9) 1 d PGU A 1
H58 H 1.0017 -0.3539 0.0949 0.129 Uiso 0.670(9) 1 calc PR A 1
C59 C 0.9068(7) -0.3316(7) 0.2119(8) 0.109(6) Uani 0.670(9) 1 d PGU A 1
H59 H 0.9422 -0.3707 0.2461 0.130 Uiso 0.670(9) 1 calc PR A 1
C60 C 0.8196(7) -0.2842(7) 0.2516(6) 0.079(4) Uani 0.670(9) 1 d PGU A 1
H60 H 0.7954 -0.2911 0.3130 0.095 Uiso 0.670(9) 1 calc PR A 1
S3 S 0.2098(3) 0.4545(4) 0.0689(3) 0.106(2) Uani 0.670(9) 1 d PDU A 1
C40 C 0.2242(6) 0.3295(7) 0.2049(6) 0.072(2) Uani 0.670(9) 1 d PDU A 1
H40 H 0.1999 0.2835 0.2476 0.086 Uiso 0.670(9) 1 calc PR A 1
C41 C 0.1564(6) 0.3901(4) 0.1633(4) 0.069(3) Uani 0.670(9) 1 d PDU A 1
C42 C 0.0609(6) 0.3952(5) 0.1777(6) 0.057(3) Uani 0.670(9) 1 d PDU A 1
C43 C 0.0313(6) 0.4530(7) 0.1114(8) 0.075(4) Uani 0.670(9) 1 d PDU A 1
H43 H -0.0326 0.4654 0.1098 0.090 Uiso 0.670(9) 1 calc PR A 1
C44 C 0.1018(6) 0.4886(7) 0.0507(7) 0.091(5) Uani 0.670(9) 1 d PDU A 1
H44 H 0.0928 0.5293 0.0020 0.109 Uiso 0.670(9) 1 calc PR A 1
C45 C 0.0030(11) 0.3456(8) 0.2542(8) 0.114(5) Uani 0.670(9) 1 d PDU A 1
H45A H 0.0224 0.2838 0.2504 0.170 Uiso 0.670(9) 1 calc PR A 1
H45B H -0.0643 0.3631 0.2572 0.170 Uiso 0.670(9) 1 calc PR A 1
H45C H 0.0121 0.3566 0.3064 0.170 Uiso 0.670(9) 1 calc PR A 1
C55' C 0.7500(10) -0.2117(13) 0.1727(9) 0.046(6) Uani 0.330(9) 1 d PGDU A 2
C56' C 0.7726(10) -0.1997(10) 0.0830(9) 0.051(6) Uani 0.330(9) 1 d PGU A 2
H56' H 0.7328 -0.1582 0.0545 0.061 Uiso 0.330(9) 1 calc PR A 2
C57' C 0.8536(11) -0.2485(10) 0.0349(7) 0.057(6) Uani 0.330(9) 1 d PGU A 2
H57' H 0.8690 -0.2403 -0.0264 0.068 Uiso 0.330(9) 1 calc PR A 2
C58' C 0.9119(9) -0.3093(10) 0.0765(9) 0.055(6) Uani 0.330(9) 1 d PGU A 2
H58' H 0.9672 -0.3427 0.0436 0.066 Uiso 0.330(9) 1 calc PR A 2
C59' C 0.8893(11) -0.3213(11) 0.1661(9) 0.057(6) Uani 0.330(9) 1 d PGU A 2
H59' H 0.9292 -0.3629 0.1946 0.068 Uiso 0.330(9) 1 calc PR A 2
C60' C 0.8084(12) -0.2725(13) 0.2142(7) 0.079(4) Uani 0.330(9) 1 d PGU A 2
H60' H 0.7929 -0.2807 0.2755 0.095 Uiso 0.330(9) 1 calc PR A 2
S3' S 0.2242(9) 0.5033(9) 0.1064(11) 0.172(6) Uani 0.330(9) 1 d PDU A 2
C40' C 0.2215(8) 0.3392(9) 0.2137(10) 0.072(2) Uani 0.330(9) 1 d PDU A 2
H40' H 0.1868 0.3031 0.2617 0.086 Uiso 0.330(9) 1 calc PR A 2
C41' C 0.1775(12) 0.4102(8) 0.1577(6) 0.069(3) Uani 0.330(9) 1 d PDU A 2
C42' C 0.0895(12) 0.4138(12) 0.1533(11) 0.057(3) Uani 0.330(9) 1 d PDU A 2
C43' C 0.0568(11) 0.4919(15) 0.1079(14) 0.084(10) Uani 0.330(9) 1 d PDU A 2
H43' H -0.0038 0.5055 0.0985 0.101 Uiso 0.330(9) 1 calc PR A 2
C44' C 0.1210(13) 0.5457(12) 0.0790(13) 0.165(18) Uani 0.330(9) 1 d PDU A 2
H44' H 0.1104 0.6017 0.0467 0.198 Uiso 0.330(9) 1 calc PR A 2
C45' C 0.033(2) 0.3436(17) 0.1919(17) 0.114(5) Uani 0.330(9) 1 d PDU A 2
H45D H -0.0286 0.3614 0.1813 0.170 Uiso 0.330(9) 1 calc PR A 2
H45E H 0.0241 0.3307 0.2544 0.170 Uiso 0.330(9) 1 calc PR A 2
H45F H 0.0674 0.2920 0.1656 0.170 Uiso 0.330(9) 1 calc PR A 2
N7 N 0.7946(8) 0.4252(7) 0.1593(8) 0.095(3) Uani 0.75 1 d PD . .
C76 C 0.7606(8) 0.4925(8) 0.1540(9) 0.080(3) Uani 0.75 1 d PDU . .
C77 C 0.7095(13) 0.5839(8) 0.1512(13) 0.154(7) Uani 0.75 1 d PDU . .
H77A H 0.7049 0.6068 0.0927 0.231 Uiso 0.75 1 calc PR . .
H77B H 0.7447 0.6191 0.1664 0.231 Uiso 0.75 1 calc PR . .
H77C H 0.6454 0.5858 0.1926 0.231 Uiso 0.75 1 calc PR . .
N8 N 0.4742(12) 0.4262(11) 0.674(2) 0.239(19) Uani 0.50 1 d PD . .
C78 C 0.5080(8) 0.3600(8) 0.6632(11) 0.067(5) Uani 0.50 1 d PD . .
C79 C 0.5575(8) 0.2789(6) 0.6295(7) 0.042(3) Uani 0.50 1 d PD . .
H79A H 0.5422 0.2779 0.5769 0.062 Uiso 0.50 1 calc PR . .
H79B H 0.5367 0.2297 0.6733 0.062 Uiso 0.50 1 calc PR . .
H79C H 0.6264 0.2752 0.6159 0.062 Uiso 0.50 1 calc PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O5 2.308(5) . ?
Y1 O4 2.321(5) . ?
Y1 O8 2.322(4) . ?
Y1 O8 2.357(4) 2_656 ?
Y1 O1 2.358(4) . ?
Y1 O3 2.373(4) . ?
Y1 O2 2.393(4) . ?
Y1 N1 2.496(6) . ?
Y1 Y2 3.5405(10) . ?
Y1 Y1 3.7964(13) 2_656 ?
Y1 Y2 3.8487(10) 2_656 ?
Y2 O6 2.296(5) . ?
Y2 O7 2.308(4) . ?
Y2 O8 2.320(4) 2_656 ?
Y2 O3 2.336(4) . ?
Y2 O2 2.349(4) . ?
Y2 O1 2.414(4) 2_656 ?
Y2 N5 2.509(5) . ?
Y2 N3 2.538(5) . ?
Y2 Y1 3.8487(10) 2_656 ?
S1 C14 1.690(11) . ?
S1 C11 1.721(11) . ?
S2 C29 1.675(9) . ?
S2 C26 1.715(9) . ?
O1 C8 1.380(8) . ?
O1 Y2 2.414(4) 2_656 ?
O2 C23 1.315(7) . ?
O3 C38 1.332(7) . ?
O4 C52 1.262(8) . ?
O5 C54 1.260(10) . ?
O6 C67 1.279(8) . ?
O7 C69 1.300(8) . ?
O8 Y2 2.320(4) 2_656 ?
O8 Y1 2.357(4) 2_656 ?
O8 H8 1.0000 . ?
N1 C9 1.331(9) . ?
N1 C1 1.366(9) . ?
N2 C10 1.282(12) . ?
N2 C5 1.394(10) . ?
N3 C16 1.331(9) . ?
N3 C24 1.369(8) . ?
N4 C25 1.261(10) . ?
N4 C20 1.426(9) . ?
N5 C31 1.329(9) . ?
N5 C39 1.365(9) . ?
C1 C2 1.422(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.328(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.359(11) . ?
C3 H3A 0.9500 . ?
C4 C9 1.425(10) . ?
C4 C5 1.452(12) . ?
C5 C6 1.404(12) . ?
C6 C7 1.424(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.345(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.465(10) . ?
C10 C11 1.454(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.365(13) . ?
C12 C13 1.402(13) . ?
C12 C15 1.486(15) . ?
C13 C14 1.343(15) . ?
C13 H13A 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.408(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.366(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.398(10) . ?
C18 H18A 0.9500 . ?
C19 C24 1.422(9) . ?
C19 C20 1.426(10) . ?
C20 C21 1.364(10) . ?
C21 C22 1.414(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.396(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.419(10) . ?
C25 C26 1.454(10) . ?
C25 H25A 0.9500 . ?
C26 C27 1.372(11) . ?
C27 C28 1.386(12) . ?
C27 C30 1.549(13) . ?
C28 C29 1.334(13) . ?
C28 H28A 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.417(10) . ?
C31 H31A 0.9500 . ?
C32 C33 1.366(11) . ?
C32 H32A 0.9500 . ?
C33 C34 1.404(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.409(10) . ?
C34 C39 1.419(9) . ?
C35 C36 1.376(10) . ?
C35 N6 1.426(9) . ?
C36 C37 1.402(9) . ?
C36 H36A 0.9500 . ?
C37 C38 1.401(10) . ?
C37 H37A 0.9500 . ?
C38 C39 1.408(10) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 H46A 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9500 . ?
C51 C52 1.544(9) . ?
C46' C47' 1.3900 . ?
C46' C51' 1.3900 . ?
C46' H46B 0.9500 . ?
C47' C48' 1.3900 . ?
C47' H47B 0.9500 . ?
C48' C49' 1.3900 . ?
C48' H48B 0.9500 . ?
C49' C50' 1.3900 . ?
C49' H49B 0.9500 . ?
C50' C51' 1.3900 . ?
C50' H50B 0.9500 . ?
C51' C52 1.482(8) . ?
C52 C53 1.390(12) . ?
C53 C54 1.386(13) . ?
C53 H53A 0.9500 . ?
C54 C55' 1.483(8) . ?
C54 C55 1.540(7) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 H61A 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62A 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64A 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65A 0.9500 . ?
C66 C67 1.480(8) . ?
C61' C62' 1.3900 . ?
C61' C66' 1.3900 . ?
C61' H61B 0.9500 . ?
C62' C63' 1.3900 . ?
C62' H62B 0.9500 . ?
C63' C64' 1.3900 . ?
C63' H63B 0.9500 . ?
C64' C65' 1.3900 . ?
C64' H64B 0.9500 . ?
C65' C66' 1.3900 . ?
C65' H65B 0.9500 . ?
C66' C67 1.522(8) . ?
C67 C68 1.368(10) . ?
C68 C69 1.370(10) . ?
C68 H68A 0.9500 . ?
C69 C70 1.499(9) . ?
C70 C71 1.385(10) . ?
C70 C75 1.388(10) . ?
C71 C72 1.378(11) . ?
C71 H71A 0.9500 . ?
C72 C73 1.362(11) . ?
C72 H72A 0.9500 . ?
C73 C74 1.381(10) . ?
C73 H73A 0.9500 . ?
C74 C75 1.382(10) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
N6 C40 1.262(10) . ?
N6 C40' 1.262(12) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
S3 C44 1.706(8) . ?
S3 C41 1.731(8) . ?
C40 C41 1.485(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(8) . ?
C42 C43 1.403(13) . ?
C42 C45 1.464(9) . ?
C43 C44 1.335(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C55' C56' 1.3900 . ?
C55' C60' 1.3900 . ?
C56' C57' 1.3900 . ?
C56' H56' 0.9500 . ?
C57' C58' 1.3900 . ?
C57' H57' 0.9500 . ?
C58' C59' 1.3900 . ?
C58' H58' 0.9500 . ?
C59' C60' 1.3900 . ?
C59' H59' 0.9500 . ?
C60' H60' 0.9500 . ?
S3' C44' 1.724(9) . ?
S3' C41' 1.727(9) . ?
C40' C41' 1.488(10) . ?
C40' H40' 0.9500 . ?
C41' C42' 1.347(9) . ?
C42' C43' 1.393(18) . ?
C42' C45' 1.469(10) . ?
C43' C44' 1.346(9) . ?
C43' H43' 0.9500 . ?
C44' H44' 0.9500 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
N7 C76 1.086(7) . ?
C76 C77 1.497(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N8 C78 1.095(8) . ?
C78 C79 1.474(8) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Y1 O4 71.09(18) . . ?
O5 Y1 O8 143.79(16) . . ?
O4 Y1 O8 79.90(15) . . ?
O5 Y1 O8 143.28(16) . 2_656 ?
O4 Y1 O8 142.99(15) . 2_656 ?
O8 Y1 O8 71.53(15) . 2_656 ?
O5 Y1 O1 86.42(16) . . ?
O4 Y1 O1 86.68(17) . . ?
O8 Y1 O1 70.41(14) . . ?
O8 Y1 O1 104.74(15) 2_656 . ?
O5 Y1 O3 117.65(17) . . ?
O4 Y1 O3 80.48(16) . . ?
O8 Y1 O3 76.91(13) . . ?
O8 Y1 O3 70.65(14) 2_656 . ?
O1 Y1 O3 146.50(14) . . ?
O5 Y1 O2 81.32(16) . . ?
O4 Y1 O2 120.08(16) . . ?
O8 Y1 O2 133.22(14) . . ?
O8 Y1 O2 69.16(14) 2_656 . ?
O1 Y1 O2 144.19(15) . . ?
O3 Y1 O2 66.94(14) . . ?
O5 Y1 N1 74.4(2) . . ?
O4 Y1 N1 137.46(18) . . ?
O8 Y1 N1 117.96(16) . . ?
O8 Y1 N1 78.15(17) 2_656 . ?
O1 Y1 N1 66.97(17) . . ?
O3 Y1 N1 138.81(17) . . ?
O2 Y1 N1 77.32(16) . . ?
O5 Y1 Y2 121.16(12) . . ?
O4 Y1 Y2 120.60(12) . . ?
O8 Y1 Y2 92.00(10) . . ?
O8 Y1 Y2 40.40(9) 2_656 . ?
O1 Y1 Y2 145.14(12) . . ?
O3 Y1 Y2 40.86(10) . . ?
O2 Y1 Y2 41.23(10) . . ?
N1 Y1 Y2 98.24(14) . . ?
O5 Y1 Y1 172.37(14) . 2_656 ?
O4 Y1 Y1 112.85(12) . 2_656 ?
O8 Y1 Y1 36.07(10) . 2_656 ?
O8 Y1 Y1 35.46(9) 2_656 2_656 ?
O1 Y1 Y1 87.30(11) . 2_656 ?
O3 Y1 Y1 69.87(10) . 2_656 ?
O2 Y1 Y1 101.42(11) . 2_656 ?
N1 Y1 Y1 99.17(14) . 2_656 ?
Y2 Y1 Y1 63.17(2) . 2_656 ?
O5 Y1 Y2 120.11(12) . 2_656 ?
O4 Y1 Y2 85.11(12) . 2_656 ?
O8 Y1 Y2 33.97(9) . 2_656 ?
O8 Y1 Y2 84.09(9) 2_656 2_656 ?
O1 Y1 Y2 36.75(10) . 2_656 ?
O3 Y1 Y2 110.87(10) . 2_656 ?
O2 Y1 Y2 152.51(11) . 2_656 ?
N1 Y1 Y2 91.45(13) . 2_656 ?
Y2 Y1 Y2 118.34(2) . 2_656 ?
Y1 Y1 Y2 55.171(19) 2_656 2_656 ?
O6 Y2 O7 74.27(16) . . ?
O6 Y2 O8 132.28(15) . 2_656 ?
O7 Y2 O8 74.66(14) . 2_656 ?
O6 Y2 O3 145.08(15) . . ?
O7 Y2 O3 140.53(15) . . ?
O8 Y2 O3 71.95(14) 2_656 . ?
O6 Y2 O2 137.23(15) . . ?
O7 Y2 O2 81.27(16) . . ?
O8 Y2 O2 70.54(14) 2_656 . ?
O3 Y2 O2 68.25(14) . . ?
O6 Y2 O1 86.83(16) . 2_656 ?
O7 Y2 O1 107.76(16) . 2_656 ?
O8 Y2 O1 69.47(14) 2_656 2_656 ?
O3 Y2 O1 79.48(15) . 2_656 ?
O2 Y2 O1 134.52(15) . 2_656 ?
O6 Y2 N5 79.12(18) . . ?
O7 Y2 N5 152.03(19) . . ?
O8 Y2 N5 131.54(16) 2_656 . ?
O3 Y2 N5 66.83(17) . . ?
O2 Y2 N5 114.05(18) . . ?
O1 Y2 N5 78.84(17) 2_656 . ?
O6 Y2 N3 78.46(17) . . ?
O7 Y2 N3 87.30(16) . . ?
O8 Y2 N3 134.61(15) 2_656 . ?
O3 Y2 N3 101.51(16) . . ?
O2 Y2 N3 65.68(16) . . ?
O1 Y2 N3 155.36(16) 2_656 . ?
N5 Y2 N3 79.03(17) . . ?
O6 Y2 Y1 172.53(12) . . ?
O7 Y2 Y1 98.88(12) . . ?
O8 Y2 Y1 41.19(10) 2_656 . ?
O3 Y2 Y1 41.65(10) . . ?
O2 Y2 Y1 42.17(10) . . ?
O1 Y2 Y1 92.57(11) 2_656 . ?
N5 Y2 Y1 108.09(15) . . ?
N3 Y2 Y1 104.52(13) . . ?
O6 Y2 Y1 115.15(12) . 2_656 ?
O7 Y2 Y1 93.94(11) . 2_656 ?
O8 Y2 Y1 34.00(9) 2_656 2_656 ?
O3 Y2 Y1 69.06(10) . 2_656 ?
O2 Y2 Y1 100.85(10) . 2_656 ?
O1 Y2 Y1 35.76(11) 2_656 2_656 ?
N5 Y2 Y1 105.14(13) . 2_656 ?
N3 Y2 Y1 166.16(13) . 2_656 ?
Y1 Y2 Y1 61.66(2) . 2_656 ?
C14 S1 C11 90.4(6) . . ?
C29 S2 C26 92.1(4) . . ?
C8 O1 Y1 117.1(4) . . ?
C8 O1 Y2 126.6(4) . 2_656 ?
Y1 O1 Y2 107.49(17) . 2_656 ?
C23 O2 Y2 122.5(4) . . ?
C23 O2 Y1 137.5(4) . . ?
Y2 O2 Y1 96.60(14) . . ?
C38 O3 Y2 118.9(4) . . ?
C38 O3 Y1 142.4(4) . . ?
Y2 O3 Y1 97.49(14) . . ?
C52 O4 Y1 137.5(4) . . ?
C54 O5 Y1 136.0(5) . . ?
C67 O6 Y2 135.1(4) . . ?
C69 O7 Y2 135.1(4) . . ?
Y2 O8 Y1 112.03(15) 2_656 . ?
Y2 O8 Y1 98.42(14) 2_656 2_656 ?
Y1 O8 Y1 108.47(15) . 2_656 ?
Y2 O8 H8 112.4 2_656 . ?
Y1 O8 H8 112.4 . . ?
Y1 O8 H8 112.4 2_656 . ?
C9 N1 C1 114.7(6) . . ?
C9 N1 Y1 116.5(4) . . ?
C1 N1 Y1 126.5(5) . . ?
C10 N2 C5 120.2(8) . . ?
C16 N3 C24 115.7(6) . . ?
C16 N3 Y2 128.0(5) . . ?
C24 N3 Y2 116.3(4) . . ?
C25 N4 C20 118.7(7) . . ?
C31 N5 C39 117.7(6) . . ?
C31 N5 Y2 127.6(5) . . ?
C39 N5 Y2 113.8(4) . . ?
N1 C1 C2 123.4(8) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 118.9(8) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C9 118.0(8) . . ?
C3 C4 C5 123.2(8) . . ?
C9 C4 C5 118.8(7) . . ?
N2 C5 C6 124.3(8) . . ?
N2 C5 C4 116.8(8) . . ?
C6 C5 C4 118.6(7) . . ?
C5 C6 C7 120.7(8) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C6 122.5(8) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C7 C8 O1 123.4(7) . . ?
C7 C8 C9 118.6(7) . . ?
O1 C8 C9 118.0(6) . . ?
N1 C9 C4 124.4(7) . . ?
N1 C9 C8 115.2(6) . . ?
C4 C9 C8 120.4(7) . . ?
N2 C10 C11 121.7(9) . . ?
N2 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 129.2(10) . . ?
C12 C11 S1 111.4(7) . . ?
C10 C11 S1 119.1(8) . . ?
C11 C12 C13 112.5(11) . . ?
C11 C12 C15 126.0(10) . . ?
C13 C12 C15 121.5(11) . . ?
C14 C13 C12 111.7(10) . . ?
C14 C13 H13A 124.2 . . ?
C12 C13 H13A 124.2 . . ?
C13 C14 S1 113.9(8) . . ?
C13 C14 H14 123.0 . . ?
S1 C14 H14 123.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 124.9(7) . . ?
N3 C16 H16A 117.5 . . ?
C17 C16 H16A 117.5 . . ?
C18 C17 C16 118.4(7) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
C17 C18 C19 120.0(7) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C24 117.1(7) . . ?
C18 C19 C20 123.0(7) . . ?
C24 C19 C20 119.9(7) . . ?
C21 C20 C19 117.8(6) . . ?
C21 C20 N4 125.7(7) . . ?
C19 C20 N4 116.5(7) . . ?
C20 C21 C22 122.9(7) . . ?
C20 C21 H21A 118.5 . . ?
C22 C21 H21A 118.5 . . ?
C23 C22 C21 120.6(7) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
O2 C23 C22 122.8(6) . . ?
O2 C23 C24 119.7(6) . . ?
C22 C23 C24 117.5(6) . . ?
N3 C24 C23 115.1(6) . . ?
N3 C24 C19 123.8(6) . . ?
C23 C24 C19 121.1(7) . . ?
N4 C25 C26 122.0(8) . . ?
N4 C25 H25A 119.0 . . ?
C26 C25 H25A 119.0 . . ?
C27 C26 C25 128.9(8) . . ?
C27 C26 S2 109.9(6) . . ?
C25 C26 S2 121.2(7) . . ?
C26 C27 C28 112.3(9) . . ?
C26 C27 C30 123.2(8) . . ?
C28 C27 C30 124.4(9) . . ?
C29 C28 C27 113.6(9) . . ?
C29 C28 H28A 123.2 . . ?
C27 C28 H28A 123.2 . . ?
C28 C29 S2 112.1(7) . . ?
C28 C29 H29 123.9 . . ?
S2 C29 H29 123.9 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 123.5(8) . . ?
N5 C31 H31A 118.3 . . ?
C32 C31 H31A 118.3 . . ?
C33 C32 C31 118.4(8) . . ?
C33 C32 H32A 120.8 . . ?
C31 C32 H32A 120.8 . . ?
C32 C33 C34 120.3(7) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C33 C34 C35 123.5(7) . . ?
C33 C34 C39 117.3(7) . . ?
C35 C34 C39 119.2(7) . . ?
C36 C35 C34 119.7(6) . . ?
C36 C35 N6 123.2(6) . . ?
C34 C35 N6 116.7(7) . . ?
C35 C36 C37 120.7(7) . . ?
C35 C36 H36A 119.6 . . ?
C37 C36 H36A 119.6 . . ?
C38 C37 C36 121.4(7) . . ?
C38 C37 H37A 119.3 . . ?
C36 C37 H37A 119.3 . . ?
O3 C38 C37 122.6(7) . . ?
O3 C38 C39 119.7(6) . . ?
C37 C38 C39 117.7(6) . . ?
N5 C39 C38 116.2(6) . . ?
N5 C39 C34 122.7(7) . . ?
C38 C39 C34 121.0(7) . . ?
C47 C46 C51 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C51 C46 H46A 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 C52 122.1(15) . . ?
C46 C51 C52 117.1(15) . . ?
C47' C46' C51' 120.0 . . ?
C47' C46' H46B 120.0 . . ?
C51' C46' H46B 120.0 . . ?
C48' C47' C46' 120.0 . . ?
C48' C47' H47B 120.0 . . ?
C46' C47' H47B 120.0 . . ?
C47' C48' C49' 120.0 . . ?
C47' C48' H48B 120.0 . . ?
C49' C48' H48B 120.0 . . ?
C50' C49' C48' 120.0 . . ?
C50' C49' H49B 120.0 . . ?
C48' C49' H49B 120.0 . . ?
C51' C50' C49' 120.0 . . ?
C51' C50' H50B 120.0 . . ?
C49' C50' H50B 120.0 . . ?
C50' C51' C46' 120.0 . . ?
C50' C51' C52 121.4(7) . . ?
C46' C51' C52 118.3(7) . . ?
O4 C52 C53 121.9(7) . . ?
O4 C52 C51' 120.9(7) . . ?
C53 C52 C51' 116.4(8) . . ?
O4 C52 C51 110.5(11) . . ?
C53 C52 C51 127.0(11) . . ?
C51' C52 C51 19.7(10) . . ?
C54 C53 C52 124.8(7) . . ?
C54 C53 H53A 117.6 . . ?
C52 C53 H53A 117.6 . . ?
O5 C54 C53 123.6(6) . . ?
O5 C54 C55' 132.7(10) . . ?
C53 C54 C55' 103.7(10) . . ?
O5 C54 C55 110.4(9) . . ?
C53 C54 C55 126.0(9) . . ?
C55' C54 C55 22.9(7) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C66 C61 H61A 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 C67 122.2(11) . . ?
C61 C66 C67 117.6(11) . . ?
C62' C61' C66' 120.0 . . ?
C62' C61' H61B 120.0 . . ?
C66' C61' H61B 120.0 . . ?
C63' C62' C61' 120.0 . . ?
C63' C62' H62B 120.0 . . ?
C61' C62' H62B 120.0 . . ?
C64' C63' C62' 120.0 . . ?
C64' C63' H63B 120.0 . . ?
C62' C63' H63B 120.0 . . ?
C63' C64' C65' 120.0 . . ?
C63' C64' H64B 120.0 . . ?
C65' C64' H64B 120.0 . . ?
C66' C65' C64' 120.0 . . ?
C66' C65' H65B 120.0 . . ?
C64' C65' H65B 120.0 . . ?
C65' C66' C61' 120.0 . . ?
C65' C66' C67 119.3(11) . . ?
C61' C66' C67 120.7(11) . . ?
O6 C67 C68 124.4(6) . . ?
O6 C67 C66 117.3(8) . . ?
C68 C67 C66 118.3(8) . . ?
O6 C67 C66' 114.7(9) . . ?
C68 C67 C66' 120.5(9) . . ?
C66 C67 C66' 10.4(13) . . ?
C67 C68 C69 127.1(7) . . ?
C67 C68 H68A 116.4 . . ?
C69 C68 H68A 116.4 . . ?
O7 C69 C68 123.1(6) . . ?
O7 C69 C70 115.3(6) . . ?
C68 C69 C70 121.6(6) . . ?
C71 C70 C75 116.8(7) . . ?
C71 C70 C69 122.7(7) . . ?
C75 C70 C69 120.5(6) . . ?
C72 C71 C70 121.2(8) . . ?
C72 C71 H71A 119.4 . . ?
C70 C71 H71A 119.4 . . ?
C73 C72 C71 120.9(7) . . ?
C73 C72 H72A 119.5 . . ?
C71 C72 H72A 119.5 . . ?
C72 C73 C74 119.4(7) . . ?
C72 C73 H73A 120.3 . . ?
C74 C73 H73A 120.3 . . ?
C73 C74 C75 119.3(8) . . ?
C73 C74 H74A 120.3 . . ?
C75 C74 H74A 120.3 . . ?
C74 C75 C70 122.2(7) . . ?
C74 C75 H75A 118.9 . . ?
C70 C75 H75A 118.9 . . ?
C40 N6 C40' 10.2(5) . . ?
C40 N6 C35 118.3(8) . . ?
C40' N6 C35 119.1(10) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 C54 117.4(7) . . ?
C60 C55 C54 122.5(7) . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C44 S3 C41 89.2(5) . . ?
N6 C40 C41 126.4(11) . . ?
N6 C40 H40 116.8 . . ?
C41 C40 H40 116.8 . . ?
C42 C41 C40 131.6(8) . . ?
C42 C41 S3 113.0(6) . . ?
C40 C41 S3 114.4(7) . . ?
C41 C42 C43 110.6(5) . . ?
C41 C42 C45 121.3(10) . . ?
C43 C42 C45 128.0(9) . . ?
C44 C43 C42 113.3(6) . . ?
C44 C43 H43 123.4 . . ?
C42 C43 H43 123.4 . . ?
C43 C44 S3 113.8(6) . . ?
C43 C44 H44 123.1 . . ?
S3 C44 H44 123.1 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C56' C55' C60' 120.0 . . ?
C56' C55' C54 133.5(10) . . ?
C60' C55' C54 106.4(10) . . ?
C55' C56' C57' 120.0 . . ?
C55' C56' H56' 120.0 . . ?
C57' C56' H56' 120.0 . . ?
C56' C57' C58' 120.0 . . ?
C56' C57' H57' 120.0 . . ?
C58' C57' H57' 120.0 . . ?
C59' C58' C57' 120.0 . . ?
C59' C58' H58' 120.0 . . ?
C57' C58' H58' 120.0 . . ?
C58' C59' C60' 120.0 . . ?
C58' C59' H59' 120.0 . . ?
C60' C59' H59' 120.0 . . ?
C59' C60' C55' 120.0 . . ?
C59' C60' H60' 120.0 . . ?
C55' C60' H60' 120.0 . . ?
C44' S3' C41' 88.9(6) . . ?
N6 C40' C41' 111.4(15) . . ?
N6 C40' H40' 124.3 . . ?
C41' C40' H40' 124.3 . . ?
C42' C41' C40' 122.2(13) . . ?
C42' C41' S3' 113.0(7) . . ?
C40' C41' S3' 124.0(12) . . ?
C41' C42' C43' 112.5(6) . . ?
C41' C42' C45' 124(2) . . ?
C43' C42' C45' 123(2) . . ?
C44' C43' C42' 112.2(6) . . ?
C44' C43' H43' 123.9 . . ?
C42' C43' H43' 123.9 . . ?
C43' C44' S3' 113.4(8) . . ?
C43' C44' H44' 123.3 . . ?
S3' C44' H44' 123.3 . . ?
C42' C45' H45D 109.5 . . ?
C42' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C42' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
N7 C76 C77 176.9(16) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N8 C78 C79 168(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Y1 Y2 O6 -106.3(9) . . . . ?
O4 Y1 Y2 O6 168.5(9) . . . . ?
O8 Y1 Y2 O6 89.0(9) . . . . ?
O8 Y1 Y2 O6 31.0(9) 2_656 . . . ?
O1 Y1 Y2 O6 31.5(9) . . . . ?
O3 Y1 Y2 O6 156.3(9) . . . . ?
O2 Y1 Y2 O6 -89.5(9) . . . . ?
N1 Y1 Y2 O6 -29.6(9) . . . . ?
Y1 Y1 Y2 O6 66.5(9) 2_656 . . . ?
Y2 Y1 Y2 O6 66.5(9) 2_656 . . . ?
O5 Y1 Y2 O7 -83.1(2) . . . . ?
O4 Y1 Y2 O7 -168.38(18) . . . . ?
O8 Y1 Y2 O7 112.18(15) . . . . ?
O8 Y1 Y2 O7 54.19(17) 2_656 . . . ?
O1 Y1 Y2 O7 54.6(2) . . . . ?
O3 Y1 Y2 O7 179.42(19) . . . . ?
O2 Y1 Y2 O7 -66.3(2) . . . . ?
N1 Y1 Y2 O7 -6.45(17) . . . . ?
Y1 Y1 Y2 O7 89.70(11) 2_656 . . . ?
Y2 Y1 Y2 O7 89.70(11) 2_656 . . . ?
O5 Y1 Y2 O8 -137.3(2) . . . 2_656 ?
O4 Y1 Y2 O8 137.43(19) . . . 2_656 ?
O8 Y1 Y2 O8 58.0(2) . . . 2_656 ?
O1 Y1 Y2 O8 0.4(2) . . . 2_656 ?
O3 Y1 Y2 O8 125.2(2) . . . 2_656 ?
O2 Y1 Y2 O8 -120.5(2) . . . 2_656 ?
N1 Y1 Y2 O8 -60.64(19) . . . 2_656 ?
Y1 Y1 Y2 O8 35.51(13) 2_656 . . 2_656 ?
Y2 Y1 Y2 O8 35.51(13) 2_656 . . 2_656 ?
O5 Y1 Y2 O3 97.5(2) . . . . ?
O4 Y1 Y2 O3 12.2(2) . . . . ?
O8 Y1 Y2 O3 -67.25(17) . . . . ?
O8 Y1 Y2 O3 -125.2(2) 2_656 . . . ?
O1 Y1 Y2 O3 -124.8(2) . . . . ?
O2 Y1 Y2 O3 114.2(2) . . . . ?
N1 Y1 Y2 O3 174.1(2) . . . . ?
Y1 Y1 Y2 O3 -89.72(15) 2_656 . . . ?
Y2 Y1 Y2 O3 -89.72(15) 2_656 . . . ?
O5 Y1 Y2 O2 -16.8(2) . . . . ?
O4 Y1 Y2 O2 -102.0(2) . . . . ?
O8 Y1 Y2 O2 178.52(19) . . . . ?
O8 Y1 Y2 O2 120.5(2) 2_656 . . . ?
O1 Y1 Y2 O2 121.0(2) . . . . ?
O3 Y1 Y2 O2 -114.2(2) . . . . ?
N1 Y1 Y2 O2 59.9(2) . . . . ?
Y1 Y1 Y2 O2 156.04(17) 2_656 . . . ?
Y2 Y1 Y2 O2 156.04(17) 2_656 . . . ?
O5 Y1 Y2 O1 168.5(2) . . . 2_656 ?
O4 Y1 Y2 O1 83.19(18) . . . 2_656 ?
O8 Y1 Y2 O1 3.75(14) . . . 2_656 ?
O8 Y1 Y2 O1 -54.24(18) 2_656 . . 2_656 ?
O1 Y1 Y2 O1 -53.8(3) . . . 2_656 ?
O3 Y1 Y2 O1 71.00(18) . . . 2_656 ?
O2 Y1 Y2 O1 -174.8(2) . . . 2_656 ?
N1 Y1 Y2 O1 -114.88(17) . . . 2_656 ?
Y1 Y1 Y2 O1 -18.73(11) 2_656 . . 2_656 ?
Y2 Y1 Y2 O1 -18.73(11) 2_656 . . 2_656 ?
O5 Y1 Y2 N5 89.4(2) . . . . ?
O4 Y1 Y2 N5 4.09(19) . . . . ?
O8 Y1 Y2 N5 -75.34(16) . . . . ?
O8 Y1 Y2 N5 -133.33(19) 2_656 . . . ?
O1 Y1 Y2 N5 -132.9(2) . . . . ?
O3 Y1 Y2 N5 -8.1(2) . . . . ?
O2 Y1 Y2 N5 106.1(2) . . . . ?
N1 Y1 Y2 N5 166.03(19) . . . . ?
Y1 Y1 Y2 N5 -97.82(14) 2_656 . . . ?
Y2 Y1 Y2 N5 -97.82(14) 2_656 . . . ?
O5 Y1 Y2 N3 6.4(2) . . . . ?
O4 Y1 Y2 N3 -78.89(18) . . . . ?
O8 Y1 Y2 N3 -158.33(16) . . . . ?
O8 Y1 Y2 N3 143.68(18) 2_656 . . . ?
O1 Y1 Y2 N3 144.1(2) . . . . ?
O3 Y1 Y2 N3 -91.08(19) . . . . ?
O2 Y1 Y2 N3 23.2(2) . . . . ?
N1 Y1 Y2 N3 83.04(18) . . . . ?
Y1 Y1 Y2 N3 179.19(12) 2_656 . . . ?
Y2 Y1 Y2 N3 179.19(12) 2_656 . . . ?
O5 Y1 Y2 Y1 -172.81(17) . . . 2_656 ?
O4 Y1 Y2 Y1 101.92(14) . . . 2_656 ?
O8 Y1 Y2 Y1 22.48(9) . . . 2_656 ?
O8 Y1 Y2 Y1 -35.51(13) 2_656 . . 2_656 ?
O1 Y1 Y2 Y1 -35.07(18) . . . 2_656 ?
O3 Y1 Y2 Y1 89.72(15) . . . 2_656 ?
O2 Y1 Y2 Y1 -156.04(17) . . . 2_656 ?
N1 Y1 Y2 Y1 -96.15(13) . . . 2_656 ?
Y2 Y1 Y2 Y1 0.0 2_656 . . 2_656 ?
O5 Y1 O1 C8 52.9(5) . . . . ?
O4 Y1 O1 C8 124.2(5) . . . . ?
O8 Y1 O1 C8 -155.4(5) . . . . ?
O8 Y1 O1 C8 -91.6(5) 2_656 . . . ?
O3 Y1 O1 C8 -168.7(4) . . . . ?
O2 Y1 O1 C8 -16.9(6) . . . . ?
N1 Y1 O1 C8 -21.6(5) . . . . ?
Y2 Y1 O1 C8 -91.9(5) . . . . ?
Y1 Y1 O1 C8 -122.7(5) 2_656 . . . ?
Y2 Y1 O1 C8 -149.5(6) 2_656 . . . ?
O5 Y1 O1 Y2 -157.5(2) . . . 2_656 ?
O4 Y1 O1 Y2 -86.28(19) . . . 2_656 ?
O8 Y1 O1 Y2 -5.83(15) . . . 2_656 ?
O8 Y1 O1 Y2 58.0(2) 2_656 . . 2_656 ?
O3 Y1 O1 Y2 -19.1(4) . . . 2_656 ?
O2 Y1 O1 Y2 132.7(2) . . . 2_656 ?
N1 Y1 O1 Y2 128.0(2) . . . 2_656 ?
Y2 Y1 O1 Y2 57.7(3) . . . 2_656 ?
Y1 Y1 O1 Y2 26.81(15) 2_656 . . 2_656 ?
O6 Y2 O2 C23 -28.5(6) . . . . ?
O7 Y2 O2 C23 -83.8(5) . . . . ?
O8 Y2 O2 C23 -160.5(5) 2_656 . . . ?
O3 Y2 O2 C23 121.8(5) . . . . ?
O1 Y2 O2 C23 169.9(4) 2_656 . . . ?
N5 Y2 O2 C23 71.7(5) . . . . ?
N3 Y2 O2 C23 7.2(5) . . . . ?
Y1 Y2 O2 C23 162.5(5) . . . . ?
Y1 Y2 O2 C23 -176.1(5) 2_656 . . . ?
O6 Y2 O2 Y1 168.96(18) . . . . ?
O7 Y2 O2 Y1 113.71(17) . . . . ?
O8 Y2 O2 Y1 36.98(13) 2_656 . . . ?
O3 Y2 O2 Y1 -40.73(14) . . . . ?
O1 Y2 O2 Y1 7.3(3) 2_656 . . . ?
N5 Y2 O2 Y1 -90.79(19) . . . . ?
N3 Y2 O2 Y1 -155.3(2) . . . . ?
Y1 Y2 O2 Y1 21.34(14) 2_656 . . . ?
O5 Y1 O2 C23 7.6(6) . . . . ?
O4 Y1 O2 C23 -54.6(6) . . . . ?
O8 Y1 O2 C23 -160.0(6) . . . . ?
O8 Y1 O2 C23 165.3(6) 2_656 . . . ?
O1 Y1 O2 C23 78.9(7) . . . . ?
O3 Y1 O2 C23 -117.6(6) . . . . ?
N1 Y1 O2 C23 83.4(6) . . . . ?
Y2 Y1 O2 C23 -158.0(7) . . . . ?
Y1 Y1 O2 C23 -179.7(6) 2_656 . . . ?
Y2 Y1 O2 C23 151.3(5) 2_656 . . . ?
O5 Y1 O2 Y2 165.5(2) . . . . ?
O4 Y1 O2 Y2 103.39(19) . . . . ?
O8 Y1 O2 Y2 -2.0(3) . . . . ?
O8 Y1 O2 Y2 -36.68(14) 2_656 . . . ?
O1 Y1 O2 Y2 -123.1(2) . . . . ?
O3 Y1 O2 Y2 40.42(14) . . . . ?
N1 Y1 O2 Y2 -118.7(2) . . . . ?
Y1 Y1 O2 Y2 -21.70(14) 2_656 . . . ?
Y2 Y1 O2 Y2 -50.8(3) 2_656 . . . ?
O6 Y2 O3 C38 -4.6(5) . . . . ?
O7 Y2 O3 C38 169.3(4) . . . . ?
O8 Y2 O3 C38 135.7(4) 2_656 . . . ?
O2 Y2 O3 C38 -148.6(4) . . . . ?
O1 Y2 O3 C38 64.1(4) 2_656 . . . ?
N5 Y2 O3 C38 -18.2(4) . . . . ?
N3 Y2 O3 C38 -90.8(4) . . . . ?
Y1 Y2 O3 C38 170.2(5) . . . . ?
Y1 Y2 O3 C38 99.7(4) 2_656 . . . ?
O6 Y2 O3 Y1 -174.8(2) . . . . ?
O7 Y2 O3 Y1 -0.9(3) . . . . ?
O8 Y2 O3 Y1 -34.45(13) 2_656 . . . ?
O2 Y2 O3 Y1 41.23(14) . . . . ?
O1 Y2 O3 Y1 -106.12(16) 2_656 . . . ?
N5 Y2 O3 Y1 171.6(2) . . . . ?
N3 Y2 O3 Y1 98.98(16) . . . . ?
Y1 Y2 O3 Y1 -70.46(10) 2_656 . . . ?
O5 Y1 O3 C38 87.5(6) . . . . ?
O4 Y1 O3 C38 24.8(6) . . . . ?
O8 Y1 O3 C38 -57.0(6) . . . . ?
O8 Y1 O3 C38 -131.7(6) 2_656 . . . ?
O1 Y1 O3 C38 -44.1(7) . . . . ?
O2 Y1 O3 C38 153.4(6) . . . . ?
N1 Y1 O3 C38 -174.7(6) . . . . ?
Y2 Y1 O3 C38 -165.8(7) . . . . ?
Y1 Y1 O3 C38 -94.0(6) 2_656 . . . ?
Y2 Y1 O3 C38 -56.2(6) 2_656 . . . ?
O5 Y1 O3 Y2 -106.69(19) . . . . ?
O4 Y1 O3 Y2 -169.38(17) . . . . ?
O8 Y1 O3 Y2 108.88(16) . . . . ?
O8 Y1 O3 Y2 34.13(13) 2_656 . . . ?
O1 Y1 O3 Y2 121.7(3) . . . . ?
O2 Y1 O3 Y2 -40.78(14) . . . . ?
N1 Y1 O3 Y2 -8.8(3) . . . . ?
Y1 Y1 O3 Y2 71.87(11) 2_656 . . . ?
Y2 Y1 O3 Y2 109.62(10) 2_656 . . . ?
O5 Y1 O4 C52 -21.1(7) . . . . ?
O8 Y1 O4 C52 -179.1(7) . . . . ?
O8 Y1 O4 C52 141.3(7) 2_656 . . . ?
O1 Y1 O4 C52 -108.5(7) . . . . ?
O3 Y1 O4 C52 102.6(7) . . . . ?
O2 Y1 O4 C52 46.4(7) . . . . ?
N1 Y1 O4 C52 -58.5(8) . . . . ?
Y2 Y1 O4 C52 94.5(7) . . . . ?
Y1 Y1 O4 C52 165.9(7) 2_656 . . . ?
Y2 Y1 O4 C52 -145.3(7) 2_656 . . . ?
O4 Y1 O5 C54 23.9(7) . . . . ?
O8 Y1 O5 C54 62.5(8) . . . . ?
O8 Y1 O5 C54 -138.4(6) 2_656 . . . ?
O1 Y1 O5 C54 111.6(7) . . . . ?
O3 Y1 O5 C54 -44.0(7) . . . . ?
O2 Y1 O5 C54 -102.1(7) . . . . ?
N1 Y1 O5 C54 178.7(7) . . . . ?
Y2 Y1 O5 C54 -91.0(7) . . . . ?
Y1 Y1 O5 C54 146.2(9) 2_656 . . . ?
Y2 Y1 O5 C54 96.3(7) 2_656 . . . ?
O7 Y2 O6 C67 10.0(6) . . . . ?
O8 Y2 O6 C67 61.2(7) 2_656 . . . ?
O3 Y2 O6 C67 -174.0(5) . . . . ?
O2 Y2 O6 C67 -47.5(7) . . . . ?
O1 Y2 O6 C67 119.5(6) 2_656 . . . ?
N5 Y2 O6 C67 -161.3(6) . . . . ?
N3 Y2 O6 C67 -80.4(6) . . . . ?
Y1 Y2 O6 C67 33.9(13) . . . . ?
Y1 Y2 O6 C67 97.0(6) 2_656 . . . ?
O6 Y2 O7 C69 -7.9(6) . . . . ?
O8 Y2 O7 C69 -151.2(6) 2_656 . . . ?
O3 Y2 O7 C69 175.8(5) . . . . ?
O2 Y2 O7 C69 136.7(6) . . . . ?
O1 Y2 O7 C69 -89.2(6) 2_656 . . . ?
N5 Y2 O7 C69 10.6(8) . . . . ?
N3 Y2 O7 C69 70.9(6) . . . . ?
Y1 Y2 O7 C69 175.2(6) . . . . ?
Y1 Y2 O7 C69 -122.9(6) 2_656 . . . ?
O5 Y1 O8 Y2 59.5(3) . . . 2_656 ?
O4 Y1 O8 Y2 96.29(19) . . . 2_656 ?
O8 Y1 O8 Y2 -107.6(2) 2_656 . . 2_656 ?
O1 Y1 O8 Y2 6.24(16) . . . 2_656 ?
O3 Y1 O8 Y2 178.77(19) . . . 2_656 ?
O2 Y1 O8 Y2 -141.62(18) . . . 2_656 ?
N1 Y1 O8 Y2 -42.5(2) . . . 2_656 ?
Y2 Y1 O8 Y2 -142.96(14) . . . 2_656 ?
Y1 Y1 O8 Y2 -107.6(2) 2_656 . . 2_656 ?
O5 Y1 O8 Y1 167.0(2) . . . 2_656 ?
O4 Y1 O8 Y1 -156.15(19) . . . 2_656 ?
O8 Y1 O8 Y1 0.0 2_656 . . 2_656 ?
O1 Y1 O8 Y1 113.80(19) . . . 2_656 ?
O3 Y1 O8 Y1 -73.68(16) . . . 2_656 ?
O2 Y1 O8 Y1 -34.1(3) . . . 2_656 ?
N1 Y1 O8 Y1 65.0(2) . . . 2_656 ?
Y2 Y1 O8 Y1 -35.41(13) . . . 2_656 ?
Y2 Y1 O8 Y1 107.6(2) 2_656 . . 2_656 ?
O5 Y1 N1 C9 -73.3(5) . . . . ?
O4 Y1 N1 C9 -36.7(6) . . . . ?
O8 Y1 N1 C9 69.8(5) . . . . ?
O8 Y1 N1 C9 131.3(5) 2_656 . . . ?
O1 Y1 N1 C9 19.5(4) . . . . ?
O3 Y1 N1 C9 172.4(4) . . . . ?
O2 Y1 N1 C9 -157.7(5) . . . . ?
Y2 Y1 N1 C9 166.5(5) . . . . ?
Y1 Y1 N1 C9 102.6(5) 2_656 . . . ?
Y2 Y1 N1 C9 47.6(5) 2_656 . . . ?
O5 Y1 N1 C1 88.1(6) . . . . ?
O4 Y1 N1 C1 124.7(6) . . . . ?
O8 Y1 N1 C1 -128.7(6) . . . . ?
O8 Y1 N1 C1 -67.3(6) 2_656 . . . ?
O1 Y1 N1 C1 -179.1(7) . . . . ?
O3 Y1 N1 C1 -26.2(7) . . . . ?
O2 Y1 N1 C1 3.7(6) . . . . ?
Y2 Y1 N1 C1 -32.0(6) . . . . ?
Y1 Y1 N1 C1 -96.0(6) 2_656 . . . ?
Y2 Y1 N1 C1 -150.9(6) 2_656 . . . ?
O6 Y2 N3 C16 -27.1(6) . . . . ?
O7 Y2 N3 C16 -101.6(6) . . . . ?
O8 Y2 N3 C16 -166.9(5) 2_656 . . . ?
O3 Y2 N3 C16 117.2(6) . . . . ?
O2 Y2 N3 C16 176.8(6) . . . . ?
O1 Y2 N3 C16 27.4(8) 2_656 . . . ?
N5 Y2 N3 C16 53.9(6) . . . . ?
Y1 Y2 N3 C16 159.9(5) . . . . ?
Y1 Y2 N3 C16 162.9(4) 2_656 . . . ?
O6 Y2 N3 C24 152.1(5) . . . . ?
O7 Y2 N3 C24 77.6(4) . . . . ?
O8 Y2 N3 C24 12.4(5) 2_656 . . . ?
O3 Y2 N3 C24 -63.6(4) . . . . ?
O2 Y2 N3 C24 -4.0(4) . . . . ?
O1 Y2 N3 C24 -153.4(4) 2_656 . . . ?
N5 Y2 N3 C24 -126.9(5) . . . . ?
Y1 Y2 N3 C24 -20.9(4) . . . . ?
Y1 Y2 N3 C24 -17.9(8) 2_656 . . . ?
O6 Y2 N5 C31 13.5(6) . . . . ?
O7 Y2 N5 C31 -4.6(8) . . . . ?
O8 Y2 N5 C31 151.6(6) 2_656 . . . ?
O3 Y2 N5 C31 -174.4(7) . . . . ?
O2 Y2 N5 C31 -123.7(6) . . . . ?
O1 Y2 N5 C31 102.4(6) 2_656 . . . ?
N3 Y2 N5 C31 -66.7(6) . . . . ?
Y1 Y2 N5 C31 -168.6(6) . . . . ?
Y1 Y2 N5 C31 126.8(6) 2_656 . . . ?
O6 Y2 N5 C39 -155.4(5) . . . . ?
O7 Y2 N5 C39 -173.5(4) . . . . ?
O8 Y2 N5 C39 -17.3(6) 2_656 . . . ?
O3 Y2 N5 C39 16.7(4) . . . . ?
O2 Y2 N5 C39 67.5(5) . . . . ?
O1 Y2 N5 C39 -66.5(5) 2_656 . . . ?
N3 Y2 N5 C39 124.4(5) . . . . ?
Y1 Y2 N5 C39 22.5(5) . . . . ?
Y1 Y2 N5 C39 -42.1(5) 2_656 . . . ?
C9 N1 C1 C2 -3.0(11) . . . . ?
Y1 N1 C1 C2 -164.7(6) . . . . ?
N1 C1 C2 C3 1.3(14) . . . . ?
C1 C2 C3 C4 0.7(14) . . . . ?
C2 C3 C4 C9 -0.7(14) . . . . ?
C2 C3 C4 C5 179.2(9) . . . . ?
C10 N2 C5 C6 -27.7(15) . . . . ?
C10 N2 C5 C4 158.3(10) . . . . ?
C3 C4 C5 N2 -1.5(14) . . . . ?
C9 C4 C5 N2 178.3(8) . . . . ?
C3 C4 C5 C6 -175.9(9) . . . . ?
C9 C4 C5 C6 3.9(13) . . . . ?
N2 C5 C6 C7 -179.3(9) . . . . ?
C4 C5 C6 C7 -5.4(14) . . . . ?
C5 C6 C7 C8 2.4(14) . . . . ?
C6 C7 C8 O1 -174.9(7) . . . . ?
C6 C7 C8 C9 2.2(12) . . . . ?
Y1 O1 C8 C7 -159.5(6) . . . . ?
Y2 O1 C8 C7 57.5(10) 2_656 . . . ?
Y1 O1 C8 C9 23.5(8) . . . . ?
Y2 O1 C8 C9 -119.5(6) 2_656 . . . ?
C1 N1 C9 C4 3.0(11) . . . . ?
Y1 N1 C9 C4 166.7(6) . . . . ?
C1 N1 C9 C8 -178.5(7) . . . . ?
Y1 N1 C9 C8 -14.9(8) . . . . ?
C3 C4 C9 N1 -1.3(12) . . . . ?
C5 C4 C9 N1 178.8(7) . . . . ?
C3 C4 C9 C8 -179.7(8) . . . . ?
C5 C4 C9 C8 0.5(12) . . . . ?
C7 C8 C9 N1 178.0(7) . . . . ?
O1 C8 C9 N1 -4.8(10) . . . . ?
C7 C8 C9 C4 -3.6(11) . . . . ?
O1 C8 C9 C4 173.7(7) . . . . ?
C5 N2 C10 C11 176.3(10) . . . . ?
N2 C10 C11 C12 179.9(11) . . . . ?
N2 C10 C11 S1 -6.3(15) . . . . ?
C14 S1 C11 C12 1.0(10) . . . . ?
C14 S1 C11 C10 -173.8(10) . . . . ?
C10 C11 C12 C13 173.5(11) . . . . ?
S1 C11 C12 C13 -0.7(13) . . . . ?
C10 C11 C12 C15 -8(2) . . . . ?
S1 C11 C12 C15 177.5(11) . . . . ?
C11 C12 C13 C14 -0.2(16) . . . . ?
C15 C12 C13 C14 -178.5(12) . . . . ?
C12 C13 C14 S1 1.0(15) . . . . ?
C11 S1 C14 C13 -1.2(12) . . . . ?
C24 N3 C16 C17 -0.1(10) . . . . ?
Y2 N3 C16 C17 179.1(5) . . . . ?
N3 C16 C17 C18 -0.5(12) . . . . ?
C16 C17 C18 C19 -0.7(12) . . . . ?
C17 C18 C19 C24 2.3(11) . . . . ?
C17 C18 C19 C20 -176.3(7) . . . . ?
C18 C19 C20 C21 178.4(7) . . . . ?
C24 C19 C20 C21 -0.1(11) . . . . ?
C18 C19 C20 N4 0.1(11) . . . . ?
C24 C19 C20 N4 -178.4(6) . . . . ?
C25 N4 C20 C21 12.4(12) . . . . ?
C25 N4 C20 C19 -169.5(7) . . . . ?
C19 C20 C21 C22 1.2(12) . . . . ?
N4 C20 C21 C22 179.3(7) . . . . ?
C20 C21 C22 C23 0.6(12) . . . . ?
Y2 O2 C23 C22 169.4(5) . . . . ?
Y1 O2 C23 C22 -36.8(10) . . . . ?
Y2 O2 C23 C24 -9.9(8) . . . . ?
Y1 O2 C23 C24 143.9(5) . . . . ?
C21 C22 C23 O2 177.3(7) . . . . ?
C21 C22 C23 C24 -3.5(11) . . . . ?
C16 N3 C24 C23 -179.6(6) . . . . ?
Y2 N3 C24 C23 1.1(7) . . . . ?
C16 N3 C24 C19 1.9(9) . . . . ?
Y2 N3 C24 C19 -177.4(5) . . . . ?
O2 C23 C24 N3 5.3(9) . . . . ?
C22 C23 C24 N3 -174.0(6) . . . . ?
O2 C23 C24 C19 -176.2(6) . . . . ?
C22 C23 C24 C19 4.6(10) . . . . ?
C18 C19 C24 N3 -3.0(10) . . . . ?
C20 C19 C24 N3 175.6(6) . . . . ?
C18 C19 C24 C23 178.6(6) . . . . ?
C20 C19 C24 C23 -2.8(10) . . . . ?
C20 N4 C25 C26 -176.9(7) . . . . ?
N4 C25 C26 C27 166.5(8) . . . . ?
N4 C25 C26 S2 -13.9(11) . . . . ?
C29 S2 C26 C27 -0.3(7) . . . . ?
C29 S2 C26 C25 -179.9(7) . . . . ?
C25 C26 C27 C28 -179.1(8) . . . . ?
S2 C26 C27 C28 1.3(10) . . . . ?
C25 C26 C27 C30 1.4(14) . . . . ?
S2 C26 C27 C30 -178.2(7) . . . . ?
C26 C27 C28 C29 -2.0(12) . . . . ?
C30 C27 C28 C29 177.5(9) . . . . ?
C27 C28 C29 S2 1.8(11) . . . . ?
C26 S2 C29 C28 -0.9(8) . . . . ?
C39 N5 C31 C32 0.1(12) . . . . ?
Y2 N5 C31 C32 -168.5(6) . . . . ?
N5 C31 C32 C33 2.0(13) . . . . ?
C31 C32 C33 C34 -2.4(13) . . . . ?
C32 C33 C34 C35 178.6(8) . . . . ?
C32 C33 C34 C39 0.8(12) . . . . ?
C33 C34 C35 C36 176.2(7) . . . . ?
C39 C34 C35 C36 -6.0(11) . . . . ?
C33 C34 C35 N6 3.4(10) . . . . ?
C39 C34 C35 N6 -178.8(6) . . . . ?
C34 C35 C36 C37 2.7(11) . . . . ?
N6 C35 C36 C37 174.9(6) . . . . ?
C35 C36 C37 C38 0.7(11) . . . . ?
Y2 O3 C38 C37 -162.8(5) . . . . ?
Y1 O3 C38 C37 1.1(10) . . . . ?
Y2 O3 C38 C39 18.6(7) . . . . ?
Y1 O3 C38 C39 -177.4(4) . . . . ?
C36 C37 C38 O3 -179.2(6) . . . . ?
C36 C37 C38 C39 -0.7(10) . . . . ?
C31 N5 C39 C38 175.6(7) . . . . ?
Y2 N5 C39 C38 -14.3(7) . . . . ?
C31 N5 C39 C34 -1.7(10) . . . . ?
Y2 N5 C39 C34 168.3(5) . . . . ?
O3 C38 C39 N5 -1.6(9) . . . . ?
C37 C38 C39 N5 179.8(6) . . . . ?
O3 C38 C39 C34 175.8(6) . . . . ?
C37 C38 C39 C34 -2.8(10) . . . . ?
C33 C34 C39 N5 1.3(11) . . . . ?
C35 C34 C39 N5 -176.6(6) . . . . ?
C33 C34 C39 C38 -175.9(7) . . . . ?
C35 C34 C39 C38 6.2(10) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C49 C50 C51 C52 169.9(19) . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C46 C51 C52 -170.4(18) . . . . ?
C51' C46' C47' C48' 0.0 . . . . ?
C46' C47' C48' C49' 0.0 . . . . ?
C47' C48' C49' C50' 0.0 . . . . ?
C48' C49' C50' C51' 0.0 . . . . ?
C49' C50' C51' C46' 0.0 . . . . ?
C49' C50' C51' C52 -172.9(10) . . . . ?
C47' C46' C51' C50' 0.0 . . . . ?
C47' C46' C51' C52 173.1(10) . . . . ?
Y1 O4 C52 C53 13.3(12) . . . . ?
Y1 O4 C52 C51' -176.8(7) . . . . ?
Y1 O4 C52 C51 -158.2(11) . . . . ?
C50' C51' C52 O4 160.7(7) . . . . ?
C46' C51' C52 O4 -12.3(12) . . . . ?
C50' C51' C52 C53 -28.9(12) . . . . ?
C46' C51' C52 C53 158.1(7) . . . . ?
C50' C51' C52 C51 98(3) . . . . ?
C46' C51' C52 C51 -75(3) . . . . ?
C50 C51 C52 O4 150.6(13) . . . . ?
C46 C51 C52 O4 -39.2(16) . . . . ?
C50 C51 C52 C53 -20(2) . . . . ?
C46 C51 C52 C53 149.8(13) . . . . ?
C50 C51 C52 C51' -84(3) . . . . ?
C46 C51 C52 C51' 87(3) . . . . ?
O4 C52 C53 C54 5.5(14) . . . . ?
C51' C52 C53 C54 -164.8(9) . . . . ?
C51 C52 C53 C54 175.5(14) . . . . ?
Y1 O5 C54 C53 -19.4(13) . . . . ?
Y1 O5 C54 C55' 156.7(13) . . . . ?
Y1 O5 C54 C55 163.2(6) . . . . ?
C52 C53 C54 O5 -2.6(15) . . . . ?
C52 C53 C54 C55' -179.7(12) . . . . ?
C52 C53 C54 C55 174.5(9) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C64 C65 C66 C67 175.0(12) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C61 C66 C67 -175.2(11) . . . . ?
C66' C61' C62' C63' 0.0 . . . . ?
C61' C62' C63' C64' 0.0 . . . . ?
C62' C63' C64' C65' 0.0 . . . . ?
C63' C64' C65' C66' 0.0 . . . . ?
C64' C65' C66' C61' 0.0 . . . . ?
C64' C65' C66' C67 -178.8(17) . . . . ?
C62' C61' C66' C65' 0.0 . . . . ?
C62' C61' C66' C67 178.8(17) . . . . ?
Y2 O6 C67 C68 -9.8(11) . . . . ?
Y2 O6 C67 C66 174.0(7) . . . . ?
Y2 O6 C67 C66' 162.7(10) . . . . ?
C65 C66 C67 O6 -177.2(10) . . . . ?
C61 C66 C67 O6 -2.1(13) . . . . ?
C65 C66 C67 C68 6.4(14) . . . . ?
C61 C66 C67 C68 -178.6(9) . . . . ?
C65 C66 C67 C66' -99(6) . . . . ?
C61 C66 C67 C66' 76(6) . . . . ?
C65' C66' C67 O6 -148.5(12) . . . . ?
C61' C66' C67 O6 32.7(15) . . . . ?
C65' C66' C67 C68 24.3(18) . . . . ?
C61' C66' C67 C68 -154.4(9) . . . . ?
C65' C66' C67 C66 105(7) . . . . ?
C61' C66' C67 C66 -74(6) . . . . ?
O6 C67 C68 C69 2.1(12) . . . . ?
C66 C67 C68 C69 178.2(9) . . . . ?
C66' C67 C68 C69 -170.1(12) . . . . ?
Y2 O7 C69 C68 5.5(10) . . . . ?
Y2 O7 C69 C70 -175.0(4) . . . . ?
C67 C68 C69 O7 0.0(12) . . . . ?
C67 C68 C69 C70 -179.5(7) . . . . ?
O7 C69 C70 C71 170.5(7) . . . . ?
C68 C69 C70 C71 -10.0(11) . . . . ?
O7 C69 C70 C75 -8.0(10) . . . . ?
C68 C69 C70 C75 171.5(7) . . . . ?
C75 C70 C71 C72 -1.2(12) . . . . ?
C69 C70 C71 C72 -179.8(7) . . . . ?
C70 C71 C72 C73 2.3(13) . . . . ?
C71 C72 C73 C74 -2.6(14) . . . . ?
C72 C73 C74 C75 1.8(13) . . . . ?
C73 C74 C75 C70 -0.9(12) . . . . ?
C71 C70 C75 C74 0.5(11) . . . . ?
C69 C70 C75 C74 179.1(7) . . . . ?
C36 C35 N6 C40 31.8(10) . . . . ?
C34 C35 N6 C40 -155.7(7) . . . . ?
C36 C35 N6 C40' 43.4(10) . . . . ?
C34 C35 N6 C40' -144.1(9) . . . . ?
O5 C54 C55 C56 -153.8(7) . . . . ?
C53 C54 C55 C56 28.8(13) . . . . ?
C55' C54 C55 C56 14(3) . . . . ?
O5 C54 C55 C60 24.3(11) . . . . ?
C53 C54 C55 C60 -153.1(8) . . . . ?
C55' C54 C55 C60 -168(4) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C54 C55 C56 C57 178.1(10) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C54 C55 C60 C59 -178.0(11) . . . . ?
C40' N6 C40 C41 83(6) . . . . ?
C35 N6 C40 C41 -179.4(3) . . . . ?
N6 C40 C41 C42 -176.3(7) . . . . ?
N6 C40 C41 S3 15.6(8) . . . . ?
C44 S3 C41 C42 0.7(3) . . . . ?
C44 S3 C41 C40 171.0(5) . . . . ?
C40 C41 C42 C43 -168.7(5) . . . . ?
S3 C41 C42 C43 -0.6(4) . . . . ?
C40 C41 C42 C45 11.9(6) . . . . ?
S3 C41 C42 C45 -179.9(4) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C45 C42 C43 C44 179.4(5) . . . . ?
C42 C43 C44 S3 0.4(7) . . . . ?
C41 S3 C44 C43 -0.6(6) . . . . ?
O5 C54 C55' C56' -152.3(12) . . . . ?
C53 C54 C55' C56' 24(2) . . . . ?
C55 C54 C55' C56' -168(4) . . . . ?
O5 C54 C55' C60' 26.5(17) . . . . ?
C53 C54 C55' C60' -156.9(9) . . . . ?
C55 C54 C55' C60' 11(3) . . . . ?
C60' C55' C56' C57' 0.0 . . . . ?
C54 C55' C56' C57' 179(2) . . . . ?
C55' C56' C57' C58' 0.0 . . . . ?
C56' C57' C58' C59' 0.0 . . . . ?
C57' C58' C59' C60' 0.0 . . . . ?
C58' C59' C60' C55' 0.0 . . . . ?
C56' C55' C60' C59' 0.0 . . . . ?
C54 C55' C60' C59' -179.0(16) . . . . ?
C40 N6 C40' C41' -92(7) . . . . ?
C35 N6 C40' C41' 179.9(3) . . . . ?
N6 C40' C41' C42' 159.8(9) . . . . ?
N6 C40' C41' S3' -30.8(12) . . . . ?
C44' S3' C41' C42' -0.2(3) . . . . ?
C44' S3' C41' C40' -170.5(7) . . . . ?
C40' C41' C42' C43' 170.7(6) . . . . ?
S3' C41' C42' C43' 0.2(3) . . . . ?
C40' C41' C42' C45' -9.2(6) . . . . ?
S3' C41' C42' C45' -179.7(3) . . . . ?
C41' C42' C43' C44' 0.0(5) . . . . ?
C45' C42' C43' C44' 179.9(4) . . . . ?
C42' C43' C44' S3' -0.2(7) . . . . ?
C41' S3' C44' C43' 0.2(5) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 276 36 ' '
2 0.500 0.500 0.500 10 0 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480880'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160.50 H128 Cl Gd4 N17 O16 S6'
_chemical_formula_weight         3407.61

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1453(8)
_cell_length_b                   16.0375(8)
_cell_length_c                   16.7228(9)
_cell_angle_alpha                77.599(4)
_cell_angle_beta                 70.546(3)
_cell_angle_gamma                76.892(4)
_cell_volume                     3687.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10012
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1707
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_T_max  0.7998
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40313
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.02
_reflns_number_total             12892
_reflns_number_gt                10918
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0472P)²+6.5334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12892
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.574102(12) -0.066523(12) 0.408520(12) 0.02287(6) Uani 1 1 d . . .
Gd2 Gd 0.648389(12) 0.132869(12) 0.405806(12) 0.02428(7) Uani 1 1 d . . .
S1 S 0.92425(12) -0.61021(12) 0.63239(17) 0.0997(8) Uani 1 1 d . . .
S2 S 1.23520(9) -0.02258(10) -0.07148(8) 0.0474(3) Uani 1 1 d . . .
O1 O 0.50889(18) -0.18873(17) 0.50020(18) 0.0280(6) Uani 1 1 d . . .
O2 O 0.71748(18) -0.00184(18) 0.35306(18) 0.0292(6) Uani 1 1 d . . .
O3 O 0.54434(18) 0.08536(17) 0.35159(17) 0.0272(6) Uani 1 1 d . A .
O4 O 0.4870(2) -0.0725(2) 0.31686(18) 0.0348(7) Uani 1 1 d . . .
O5 O 0.6634(2) -0.1627(2) 0.3114(2) 0.0406(8) Uani 1 1 d . . .
O6 O 0.7023(2) 0.25192(18) 0.42063(19) 0.0331(7) Uani 1 1 d . . .
O7 O 0.75182(19) 0.07985(19) 0.49085(19) 0.0331(7) Uani 1 1 d . . .
O8 O 0.41766(17) -0.01927(17) 0.49251(16) 0.0229(6) Uani 1 1 d . . .
H8 H 0.3756 0.0125 0.4567 0.028 Uiso 1 1 calc R . .
N1 N 0.6873(2) -0.1696(2) 0.4839(2) 0.0305(8) Uani 1 1 d . . .
N2 N 0.7642(3) -0.4715(3) 0.6030(4) 0.0591(13) Uani 1 1 d . . .
N3 N 0.7974(2) 0.1391(2) 0.2734(2) 0.0307(8) Uani 1 1 d . . .
N4 N 1.0582(2) -0.0334(3) 0.0834(2) 0.0382(9) Uani 1 1 d . . .
N5 N 0.5813(2) 0.2483(2) 0.3014(2) 0.0324(8) Uani 1 1 d . . .
N6 N 0.3076(3) 0.3363(3) 0.1944(3) 0.0525(11) Uani 1 1 d . . .
C1 C 0.7735(3) -0.1585(3) 0.4803(3) 0.0374(10) Uani 1 1 d . . .
H1A H 0.7911 -0.1030 0.4579 0.045 Uiso 1 1 calc R . .
C2 C 0.8391(3) -0.2255(3) 0.5083(3) 0.0436(12) Uani 1 1 d . . .
H2A H 0.8994 -0.2148 0.5054 0.052 Uiso 1 1 calc R . .
C3 C 0.8161(3) -0.3054(3) 0.5394(4) 0.0476(13) Uani 1 1 d . . .
H3A H 0.8606 -0.3511 0.5577 0.057 Uiso 1 1 calc R . .
C4 C 0.7267(3) -0.3210(3) 0.5446(3) 0.0413(11) Uani 1 1 d . . .
C5 C 0.6978(3) -0.4038(3) 0.5759(4) 0.0461(12) Uani 1 1 d . . .
C6 C 0.6103(3) -0.4124(3) 0.5722(3) 0.0442(12) Uani 1 1 d . . .
H6A H 0.5922 -0.4680 0.5887 0.053 Uiso 1 1 calc R . .
C7 C 0.5472(3) -0.3416(3) 0.5449(3) 0.0372(10) Uani 1 1 d . . .
H7A H 0.4878 -0.3506 0.5437 0.045 Uiso 1 1 calc R . .
C8 C 0.5702(3) -0.2595(3) 0.5200(3) 0.0308(9) Uani 1 1 d . . .
C9 C 0.6637(3) -0.2497(3) 0.5159(3) 0.0319(9) Uani 1 1 d . . .
C10 C 0.7368(4) -0.5375(3) 0.6550(4) 0.0564(15) Uani 1 1 d . . .
H10A H 0.6707 -0.5389 0.6792 0.068 Uiso 1 1 calc R . .
C11 C 0.8046(4) -0.6108(3) 0.6782(4) 0.0597(15) Uani 1 1 d . . .
C12 C 0.7877(4) -0.6870(4) 0.7315(4) 0.0598(15) Uani 1 1 d . . .
C13 C 0.8737(5) -0.7444(4) 0.7324(5) 0.0663(17) Uani 1 1 d . . .
H13A H 0.8759 -0.8009 0.7649 0.080 Uiso 1 1 calc R . .
C14 C 0.9500(5) -0.7123(4) 0.6844(5) 0.080(2) Uani 1 1 d . . .
H14 H 1.0129 -0.7426 0.6792 0.096 Uiso 1 1 calc R . .
C15 C 0.6924(6) -0.7097(5) 0.7835(6) 0.095(3) Uani 1 1 d . . .
H15A H 0.6426 -0.6613 0.7734 0.142 Uiso 1 1 calc R . .
H15B H 0.6882 -0.7209 0.8445 0.142 Uiso 1 1 calc R . .
H15C H 0.6840 -0.7615 0.7667 0.142 Uiso 1 1 calc R . .
C16 C 0.8354(3) 0.2085(3) 0.2312(3) 0.0386(11) Uani 1 1 d . . .
H16A H 0.8061 0.2624 0.2509 0.046 Uiso 1 1 calc R . .
C17 C 0.9168(3) 0.2075(3) 0.1588(3) 0.0433(12) Uani 1 1 d . . .
H17A H 0.9392 0.2598 0.1290 0.052 Uiso 1 1 calc R . .
C18 C 0.9626(3) 0.1297(3) 0.1326(3) 0.0420(11) Uani 1 1 d . . .
H18A H 1.0186 0.1274 0.0852 0.050 Uiso 1 1 calc R . .
C19 C 0.9272(3) 0.0533(3) 0.1755(3) 0.0331(10) Uani 1 1 d . . .
C20 C 0.9721(3) -0.0298(3) 0.1530(3) 0.0343(10) Uani 1 1 d . . .
C21 C 0.9308(3) -0.1001(3) 0.2001(3) 0.0388(11) Uani 1 1 d . . .
H21A H 0.9609 -0.1561 0.1862 0.047 Uiso 1 1 calc R . .
C22 C 0.8466(3) -0.0923(3) 0.2675(3) 0.0345(10) Uani 1 1 d . . .
H22A H 0.8213 -0.1430 0.2984 0.041 Uiso 1 1 calc R . .
C23 C 0.7987(3) -0.0120(3) 0.2908(3) 0.0305(9) Uani 1 1 d . . .
C24 C 0.8418(3) 0.0617(3) 0.2454(3) 0.0301(9) Uani 1 1 d . . .
C25 C 1.0979(3) -0.1040(4) 0.0550(3) 0.0476(12) Uani 1 1 d . . .
H25A H 1.0680 -0.1535 0.0792 0.057 Uiso 1 1 calc R . .
C26 C 1.1871(3) -0.1123(4) -0.0127(3) 0.0469(12) Uani 1 1 d . . .
C27 C 1.2428(4) -0.1881(4) -0.0394(3) 0.0550(14) Uani 1 1 d . . .
C28 C 1.3251(4) -0.1705(5) -0.1068(4) 0.0635(17) Uani 1 1 d . . .
H28A H 1.3726 -0.2147 -0.1328 0.076 Uiso 1 1 calc R . .
C29 C 1.3304(4) -0.0849(5) -0.1312(3) 0.0571(15) Uani 1 1 d . . .
H29 H 1.3810 -0.0626 -0.1760 0.069 Uiso 1 1 calc R . .
C30 C 1.2206(5) -0.2778(4) -0.0038(4) 0.078(2) Uani 1 1 d . . .
H30A H 1.1602 -0.2747 0.0423 0.117 Uiso 1 1 calc R . .
H30B H 1.2714 -0.3129 0.0189 0.117 Uiso 1 1 calc R . .
H30C H 1.2157 -0.3043 -0.0495 0.117 Uiso 1 1 calc R . .
C31 C 0.6026(3) 0.3270(3) 0.2715(3) 0.0415(11) Uani 1 1 d . . .
H31A H 0.6564 0.3399 0.2805 0.050 Uiso 1 1 calc R . .
C32 C 0.5497(4) 0.3924(3) 0.2270(3) 0.0469(12) Uani 1 1 d . . .
H32A H 0.5691 0.4473 0.2047 0.056 Uiso 1 1 calc R . .
C33 C 0.4701(3) 0.3761(3) 0.2163(3) 0.0453(12) Uani 1 1 d . A .
H33A H 0.4322 0.4203 0.1883 0.054 Uiso 1 1 calc R . .
C34 C 0.4443(3) 0.2934(3) 0.2467(3) 0.0353(10) Uani 1 1 d . . .
C35 C 0.3623(3) 0.2713(3) 0.2381(3) 0.0409(11) Uani 1 1 d . A .
C36 C 0.3453(3) 0.1882(3) 0.2669(3) 0.0405(11) Uani 1 1 d . . .
H36A H 0.2912 0.1730 0.2604 0.049 Uiso 1 1 calc R A .
C37 C 0.4051(3) 0.1248(3) 0.3055(3) 0.0340(10) Uani 1 1 d . A .
H37A H 0.3909 0.0678 0.3243 0.041 Uiso 1 1 calc R . .
C38 C 0.4847(3) 0.1435(3) 0.3169(3) 0.0284(9) Uani 1 1 d . . .
C39 C 0.5037(3) 0.2297(3) 0.2882(3) 0.0317(9) Uani 1 1 d . A .
C46 C 0.3349(4) -0.0597(4) 0.2522(3) 0.0468(12) Uani 1 1 d . . .
H46A H 0.3210 -0.0680 0.3128 0.056 Uiso 1 1 calc R . .
C47 C 0.2606(4) -0.0389(4) 0.2169(4) 0.0605(16) Uani 1 1 d . . .
H47A H 0.1969 -0.0325 0.2533 0.073 Uiso 1 1 calc R . .
C48 C 0.2778(5) -0.0277(6) 0.1309(4) 0.093(3) Uani 1 1 d . . .
H48A H 0.2271 -0.0113 0.1062 0.111 Uiso 1 1 calc R . .
C49 C 0.3706(6) -0.0407(9) 0.0803(5) 0.139(5) Uani 1 1 d . . .
H49A H 0.3835 -0.0354 0.0200 0.167 Uiso 1 1 calc R . .
C50 C 0.4461(5) -0.0612(8) 0.1144(4) 0.120(4) Uani 1 1 d . . .
H50A H 0.5096 -0.0702 0.0778 0.144 Uiso 1 1 calc R . .
C51 C 0.4282(4) -0.0686(4) 0.2023(3) 0.0532(14) Uani 1 1 d . . .
C52 C 0.5062(3) -0.0916(4) 0.2427(3) 0.0439(12) Uani 1 1 d . . .
C53 C 0.5947(4) -0.1356(4) 0.1994(3) 0.0574(16) Uani 1 1 d . . .
H53A H 0.6053 -0.1425 0.1418 0.069 Uiso 1 1 calc R . .
C54 C 0.6678(3) -0.1698(3) 0.2358(3) 0.0469(13) Uani 1 1 d . . .
C55 C 0.7573(4) -0.2209(4) 0.1854(4) 0.0651(19) Uani 1 1 d . . .
C56 C 0.7849(5) -0.2067(4) 0.0949(5) 0.085(3) Uani 1 1 d . . .
H56A H 0.7460 -0.1658 0.0653 0.102 Uiso 1 1 calc R . .
C57 C 0.8696(7) -0.2531(5) 0.0490(6) 0.123(4) Uani 1 1 d . . .
H57A H 0.8890 -0.2443 -0.0119 0.148 Uiso 1 1 calc R . .
C58 C 0.9251(6) -0.3121(6) 0.0938(7) 0.115(3) Uani 1 1 d U . .
H58A H 0.9836 -0.3424 0.0622 0.138 Uiso 1 1 calc R . .
C59 C 0.8991(5) -0.3290(5) 0.1826(7) 0.107(3) Uani 1 1 d . . .
H59A H 0.9377 -0.3711 0.2116 0.129 Uiso 1 1 calc R . .
C60 C 0.8131(4) -0.2814(4) 0.2288(5) 0.078(2) Uani 1 1 d . . .
H60A H 0.7937 -0.2910 0.2897 0.094 Uiso 1 1 calc R . .
C61 C 0.7288(4) 0.4234(3) 0.4010(3) 0.0460(12) Uani 1 1 d . . .
H61A H 0.6724 0.4141 0.3937 0.055 Uiso 1 1 calc R . .
C62 C 0.7497(4) 0.5061(3) 0.3814(4) 0.0566(14) Uani 1 1 d . . .
H62A H 0.7074 0.5528 0.3613 0.068 Uiso 1 1 calc R . .
C63 C 0.8305(6) 0.5213(4) 0.3905(5) 0.083(2) Uani 1 1 d . . .
H63A H 0.8454 0.5781 0.3763 0.100 Uiso 1 1 calc R . .
C64 C 0.8893(7) 0.4537(5) 0.4203(9) 0.147(5) Uani 1 1 d . . .
H64A H 0.9456 0.4634 0.4274 0.176 Uiso 1 1 calc R . .
C65 C 0.8682(6) 0.3710(4) 0.4404(8) 0.125(4) Uani 1 1 d . . .
H65A H 0.9105 0.3250 0.4613 0.150 Uiso 1 1 calc R . .
C66 C 0.7883(4) 0.3535(3) 0.4310(4) 0.0448(12) Uani 1 1 d . . .
C67 C 0.7659(3) 0.2640(3) 0.4499(3) 0.0369(10) Uani 1 1 d . . .
C68 C 0.8141(3) 0.1988(3) 0.4976(3) 0.0416(11) Uani 1 1 d . . .
H68A H 0.8559 0.2158 0.5203 0.050 Uiso 1 1 calc R . .
C69 C 0.8071(3) 0.1114(3) 0.5151(3) 0.0325(10) Uani 1 1 d . . .
C70 C 0.8663(3) 0.0481(3) 0.5650(3) 0.0334(10) Uani 1 1 d . . .
C71 C 0.9382(3) 0.0714(3) 0.5867(3) 0.0400(11) Uani 1 1 d . . .
H71A H 0.9499 0.1293 0.5706 0.048 Uiso 1 1 calc R . .
C72 C 0.9926(3) 0.0102(4) 0.6316(3) 0.0469(12) Uani 1 1 d . . .
H72A H 1.0408 0.0269 0.6463 0.056 Uiso 1 1 calc R . .
C73 C 0.9772(3) -0.0737(3) 0.6549(3) 0.0442(12) Uani 1 1 d . . .
H73A H 1.0152 -0.1152 0.6850 0.053 Uiso 1 1 calc R . .
C74 C 0.9060(3) -0.0976(3) 0.6345(3) 0.0442(12) Uani 1 1 d . . .
H74A H 0.8945 -0.1556 0.6510 0.053 Uiso 1 1 calc R . .
C75 C 0.8513(3) -0.0366(3) 0.5897(3) 0.0378(10) Uani 1 1 d . . .
H75A H 0.8026 -0.0535 0.5758 0.045 Uiso 1 1 calc R . .
S3 S 0.20893(18) 0.4575(2) 0.0712(2) 0.0781(15) Uani 0.661(8) 1 d PDU A 1
C40 C 0.2177(16) 0.3327(10) 0.2099(12) 0.039(3) Uani 0.661(8) 1 d PDU A 1
H40A H 0.1907 0.2904 0.2553 0.047 Uiso 0.661(8) 1 calc PR A 1
C41 C 0.1564(7) 0.3895(6) 0.1619(7) 0.044(2) Uani 0.661(8) 1 d PDU A 1
C42 C 0.0577(5) 0.3881(5) 0.1730(4) 0.0282(18) Uani 0.661(8) 1 d PDU A 1
C43 C 0.0269(6) 0.4532(8) 0.1132(8) 0.061(3) Uani 0.661(8) 1 d PDU A 1
H43 H -0.0375 0.4695 0.1133 0.074 Uiso 0.661(8) 1 calc PR A 1
C44 C 0.1008(7) 0.4916(7) 0.0534(6) 0.072(3) Uani 0.661(8) 1 d PDU A 1
H44 H 0.0919 0.5337 0.0061 0.086 Uiso 0.661(8) 1 calc PR A 1
C45 C 0.0008(7) 0.3489(7) 0.2545(7) 0.072(3) Uani 0.661(8) 1 d PDU A 1
H45A H 0.0422 0.3062 0.2833 0.107 Uiso 0.661(8) 1 calc PR A 1
H45B H -0.0446 0.3201 0.2448 0.107 Uiso 0.661(8) 1 calc PR A 1
H45C H -0.0339 0.3938 0.2905 0.107 Uiso 0.661(8) 1 calc PR A 1
S3' S 0.2116(6) 0.5055(7) 0.1164(8) 0.134(4) Uani 0.339(8) 1 d PDU A 2
C40' C 0.221(3) 0.346(2) 0.221(3) 0.039(3) Uani 0.339(8) 1 d PDU A 2
H40B H 0.1889 0.3140 0.2727 0.047 Uiso 0.339(8) 1 calc PR A 2
C41' C 0.1680(13) 0.4096(12) 0.1690(15) 0.044(2) Uani 0.339(8) 1 d PDU A 2
C42' C 0.0737(10) 0.4121(10) 0.1765(11) 0.0282(18) Uani 0.339(8) 1 d PDU A 2
C43' C 0.0477(10) 0.4797(12) 0.1098(14) 0.043(5) Uani 0.339(8) 1 d PDU A 2
H43' H -0.0068 0.4849 0.0917 0.052 Uiso 0.339(8) 1 calc PR A 2
C44' C 0.1124(13) 0.5333(13) 0.0778(15) 0.088(7) Uani 0.339(8) 1 d PDU A 2
H44' H 0.1048 0.5833 0.0368 0.106 Uiso 0.339(8) 1 calc PR A 2
C45' C 0.0255(19) 0.3384(13) 0.202(2) 0.103(9) Uani 0.339(8) 1 d PDU A 2
H45D H 0.0547 0.2942 0.2407 0.154 Uiso 0.339(8) 1 calc PR A 2
H45E H 0.0305 0.3144 0.1516 0.154 Uiso 0.339(8) 1 calc PR A 2
H45F H -0.0417 0.3566 0.2327 0.154 Uiso 0.339(8) 1 calc PR A 2
N7 N 0.7972(5) 0.4245(4) 0.1564(5) 0.0897(19) Uani 1 1 d . . .
C76 C 0.7607(5) 0.4927(5) 0.1493(6) 0.088(2) Uani 1 1 d . . .
C77 C 0.7127(9) 0.5822(6) 0.1383(11) 0.179(6) Uani 1 1 d . . .
H77A H 0.7257 0.6048 0.0770 0.269 Uiso 1 1 calc R . .
H77B H 0.7360 0.6173 0.1657 0.269 Uiso 1 1 calc R . .
H77C H 0.6441 0.5846 0.1649 0.269 Uiso 1 1 calc R . .
N8 N 0.5325(7) 0.5755(6) 0.3286(10) 0.197(6) Uani 1 1 d . . .
C78 C 0.4940(5) 0.6399(5) 0.3434(6) 0.082(2) Uani 1 1 d . . .
C79 C 0.4435(5) 0.7182(4) 0.3673(4) 0.0745(19) Uani 1 1 d . . .
H79A H 0.4445 0.7616 0.3160 0.112 Uiso 1 1 calc R . .
H79B H 0.4723 0.7369 0.4035 0.112 Uiso 1 1 calc R . .
H79C H 0.3776 0.7118 0.3996 0.112 Uiso 1 1 calc R . .
N9 N 0.2007(15) 0.181(2) 0.1110(18) 0.233(13) Uani 0.50 1 d PDU B 1
C80 C 0.2760(15) 0.1915(18) 0.0747(16) 0.155(9) Uani 0.50 1 d PDU B 1
C81 C 0.3687(11) 0.2192(11) 0.0324(10) 0.091(4) Uani 0.50 1 d PDU B 1
H81A H 0.3800 0.2305 -0.0298 0.136 Uiso 0.50 1 calc PR B 1
H81B H 0.4188 0.1734 0.0464 0.136 Uiso 0.50 1 calc PR B 1
H81C H 0.3692 0.2721 0.0525 0.136 Uiso 0.50 1 calc PR B 1
Cl1 Cl 0.5137(7) 0.4172(7) -0.0414(6) 0.114(3) Uani 0.25 1 d PDU C 2
Cl2 Cl 0.4673(8) 0.2656(8) -0.0752(8) 0.132(4) Uani 0.25 1 d PDU C 2
C82 C 0.4908(17) 0.3134(10) -0.0028(11) 0.077(7) Uani 0.25 1 d PDU C 2
H82A H 0.4357 0.3144 0.0497 0.093 Uiso 0.25 1 calc PR C 2
H82B H 0.5464 0.2773 0.0135 0.093 Uiso 0.25 1 calc PR C 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
Gd1 O5 2.348(3) . ?
Gd1 O4 2.359(3) . ?
Gd1 O8 2.364(2) . ?
Gd1 O1 2.397(3) . ?
Gd1 O3 2.415(3) . ?
Gd1 O8 2.417(3) 2_656 ?
Gd1 O2 2.433(3) . ?
Gd1 N1 2.553(3) . ?
Gd1 Gd2 3.6096(3) . ?
Gd1 Gd1 3.8741(4) 2_656 ?
Gd1 Gd2 3.9199(3) 2_656 ?
Gd2 O6 2.328(3) . ?
Gd2 O7 2.358(3) . ?
Gd2 O8 2.361(3) 2_656 ?
Gd2 O3 2.383(3) . ?
Gd2 O2 2.391(3) . ?
Gd2 O1 2.468(3) 2_656 ?
Gd2 N5 2.540(3) . ?
Gd2 N3 2.585(3) . ?
Gd2 Gd1 3.9199(3) 2_656 ?
S1 C14 1.707(6) . ?
S1 C11 1.718(6) . ?
S2 C29 1.701(6) . ?
S2 C26 1.720(6) . ?
O1 C8 1.351(5) . ?
O1 Gd2 2.468(3) 2_656 ?
O2 C23 1.324(5) . ?
O3 C38 1.325(5) . ?
O4 C52 1.265(5) . ?
O5 C54 1.272(6) . ?
O6 C67 1.281(5) . ?
O7 C69 1.276(5) . ?
O8 Gd2 2.361(3) 2_656 ?
O8 Gd1 2.417(3) 2_656 ?
O8 H8 1.0000 . ?
N1 C1 1.337(6) . ?
N1 C9 1.360(6) . ?
N2 C10 1.270(7) . ?
N2 C5 1.411(6) . ?
N3 C16 1.324(6) . ?
N3 C24 1.368(5) . ?
N4 C25 1.265(6) . ?
N4 C20 1.429(5) . ?
N5 C31 1.323(6) . ?
N5 C39 1.370(6) . ?
N6 C40' 1.22(5) . ?
N6 C40 1.31(2) . ?
N6 C35 1.411(6) . ?
C1 C2 1.404(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.352(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.403(7) . ?
C3 H3A 0.9500 . ?
C4 C9 1.422(6) . ?
C4 C5 1.429(7) . ?
C5 C6 1.385(7) . ?
C6 C7 1.409(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.438(6) . ?
C10 C11 1.453(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.369(8) . ?
C12 C13 1.417(8) . ?
C12 C15 1.495(10) . ?
C13 C14 1.312(9) . ?
C13 H13A 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.410(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.368(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.402(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.420(6) . ?
C19 C24 1.428(6) . ?
C20 C21 1.375(7) . ?
C21 C22 1.394(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.426(6) . ?
C25 C26 1.445(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(7) . ?
C27 C28 1.411(8) . ?
C27 C30 1.501(9) . ?
C28 C29 1.359(9) . ?
C28 H28A 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.406(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.364(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.408(7) . ?
C33 H33A 0.9500 . ?
C34 C39 1.424(6) . ?
C34 C35 1.425(7) . ?
C35 C36 1.368(7) . ?
C36 C37 1.400(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.425(6) . ?
C46 C51 1.374(7) . ?
C46 C47 1.385(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.352(8) . ?
C47 H47A 0.9500 . ?
C48 C49 1.373(11) . ?
C48 H48A 0.9500 . ?
C49 C50 1.387(10) . ?
C49 H49A 0.9500 . ?
C50 C51 1.387(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.487(7) . ?
C52 C53 1.401(7) . ?
C53 C54 1.388(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.501(7) . ?
C55 C60 1.385(10) . ?
C55 C56 1.411(10) . ?
C56 C57 1.394(9) . ?
C56 H56A 0.9500 . ?
C57 C58 1.385(15) . ?
C57 H57A 0.9500 . ?
C58 C59 1.386(14) . ?
C58 H58A 0.9500 . ?
C59 C60 1.416(9) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.378(7) . ?
C61 C66 1.386(7) . ?
C61 H61A 0.9500 . ?
C62 C63 1.362(9) . ?
C62 H62A 0.9500 . ?
C63 C64 1.357(10) . ?
C63 H63A 0.9500 . ?
C64 C65 1.378(10) . ?
C64 H64A 0.9500 . ?
C65 C66 1.368(8) . ?
C65 H65A 0.9500 . ?
C66 C67 1.493(7) . ?
C67 C68 1.395(6) . ?
C68 C69 1.390(6) . ?
C68 H68A 0.9500 . ?
C69 C70 1.501(6) . ?
C70 C75 1.379(7) . ?
C70 C71 1.402(6) . ?
C71 C72 1.391(7) . ?
C71 H71A 0.9500 . ?
C72 C73 1.368(7) . ?
C72 H72A 0.9500 . ?
C73 C74 1.385(7) . ?
C73 H73A 0.9500 . ?
C74 C75 1.392(6) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
S3 C44 1.708(9) . ?
S3 C41 1.732(9) . ?
C40 C41 1.462(11) . ?
C40 H40A 0.9500 . ?
C41 C42 1.448(10) . ?
C42 C43 1.396(11) . ?
C42 C45 1.446(8) . ?
C43 C44 1.391(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
S3' C41' 1.752(14) . ?
S3' C44' 1.758(14) . ?
C40' C41' 1.459(18) . ?
C40' H40B 0.9500 . ?
C41' C42' 1.382(15) . ?
C42' C45' 1.442(10) . ?
C42' C43' 1.467(18) . ?
C43' C44' 1.349(14) . ?
C43' H43' 0.9500 . ?
C44' H44' 0.9500 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
N7 C76 1.110(9) . ?
C76 C77 1.457(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N8 C78 1.099(10) . ?
C78 C79 1.378(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
N9 C80 1.130(9) . ?
C80 C81 1.468(9) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
Cl1 C82 1.721(10) . ?
Cl2 C82 1.729(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 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
O5 Gd1 O4 70.50(11) . . ?
O5 Gd1 O8 142.60(10) . . ?
O4 Gd1 O8 79.27(9) . . ?
O5 Gd1 O1 86.50(10) . . ?
O4 Gd1 O1 88.05(10) . . ?
O8 Gd1 O1 70.64(9) . . ?
O5 Gd1 O3 117.70(10) . . ?
O4 Gd1 O3 80.23(10) . . ?
O8 Gd1 O3 76.73(9) . . ?
O1 Gd1 O3 146.85(9) . . ?
O5 Gd1 O8 144.38(10) . 2_656 ?
O4 Gd1 O8 142.53(9) . 2_656 ?
O8 Gd1 O8 71.73(10) . 2_656 ?
O1 Gd1 O8 103.68(9) . 2_656 ?
O3 Gd1 O8 70.55(9) . 2_656 ?
O5 Gd1 O2 82.41(10) . . ?
O4 Gd1 O2 120.62(10) . . ?
O8 Gd1 O2 133.20(9) . . ?
O1 Gd1 O2 142.90(9) . . ?
O3 Gd1 O2 67.19(9) . . ?
O8 Gd1 O2 68.83(9) 2_656 . ?
O5 Gd1 N1 75.37(12) . . ?
O4 Gd1 N1 138.18(11) . . ?
O8 Gd1 N1 118.15(10) . . ?
O1 Gd1 N1 66.18(10) . . ?
O3 Gd1 N1 138.48(10) . . ?
O8 Gd1 N1 77.86(10) 2_656 . ?
O2 Gd1 N1 76.77(10) . . ?
O5 Gd1 Gd2 121.91(8) . . ?
O4 Gd1 Gd2 120.39(7) . . ?
O8 Gd1 Gd2 92.09(6) . . ?
O1 Gd1 Gd2 144.04(7) . . ?
O3 Gd1 Gd2 40.88(6) . . ?
O8 Gd1 Gd2 40.36(6) 2_656 . ?
O2 Gd1 Gd2 41.13(6) . . ?
N1 Gd1 Gd2 97.87(8) . . ?
O5 Gd1 Gd1 172.65(8) . 2_656 ?
O4 Gd1 Gd1 112.43(7) . 2_656 ?
O8 Gd1 Gd1 36.33(6) . 2_656 ?
O1 Gd1 Gd1 86.87(6) . 2_656 ?
O3 Gd1 Gd1 69.65(6) . 2_656 ?
O8 Gd1 Gd1 35.41(6) 2_656 2_656 ?
O2 Gd1 Gd1 101.09(7) . 2_656 ?
N1 Gd1 Gd1 99.01(8) . 2_656 ?
Gd2 Gd1 Gd1 63.057(7) . 2_656 ?
O5 Gd1 Gd2 119.57(8) . 2_656 ?
O4 Gd1 Gd2 84.91(7) . 2_656 ?
O8 Gd1 Gd2 33.91(6) . 2_656 ?
O1 Gd1 Gd2 36.93(6) . 2_656 ?
O3 Gd1 Gd2 110.64(6) . 2_656 ?
O8 Gd1 Gd2 84.04(6) 2_656 2_656 ?
O2 Gd1 Gd2 152.09(7) . 2_656 ?
N1 Gd1 Gd2 91.65(8) . 2_656 ?
Gd2 Gd1 Gd2 118.229(7) . 2_656 ?
Gd1 Gd1 Gd2 55.172(7) 2_656 2_656 ?
O6 Gd2 O7 73.23(10) . . ?
O6 Gd2 O8 131.81(10) . 2_656 ?
O7 Gd2 O8 74.45(9) . 2_656 ?
O6 Gd2 O3 145.64(10) . . ?
O7 Gd2 O3 140.94(10) . . ?
O8 Gd2 O3 72.06(9) 2_656 . ?
O6 Gd2 O2 136.91(9) . . ?
O7 Gd2 O2 81.95(10) . . ?
O8 Gd2 O2 70.45(9) 2_656 . ?
O3 Gd2 O2 68.38(9) . . ?
O6 Gd2 O1 87.89(10) . 2_656 ?
O7 Gd2 O1 108.04(10) . 2_656 ?
O8 Gd2 O1 69.46(9) 2_656 2_656 ?
O3 Gd2 O1 78.23(9) . 2_656 ?
O2 Gd2 O1 133.82(9) . 2_656 ?
O6 Gd2 N5 80.28(11) . . ?
O7 Gd2 N5 152.34(11) . . ?
O8 Gd2 N5 131.33(10) 2_656 . ?
O3 Gd2 N5 66.27(10) . . ?
O2 Gd2 N5 113.67(11) . . ?
O1 Gd2 N5 78.29(10) 2_656 . ?
O6 Gd2 N3 78.86(11) . . ?
O7 Gd2 N3 87.63(10) . . ?
O8 Gd2 N3 134.00(10) 2_656 . ?
O3 Gd2 N3 101.50(10) . . ?
O2 Gd2 N3 65.22(10) . . ?
O1 Gd2 N3 155.74(10) 2_656 . ?
N5 Gd2 N3 79.49(11) . . ?
O6 Gd2 Gd1 172.17(7) . . ?
O7 Gd2 Gd1 99.41(7) . . ?
O8 Gd2 Gd1 41.52(6) 2_656 . ?
O3 Gd2 Gd1 41.56(6) . . ?
O2 Gd2 Gd1 42.00(6) . . ?
O1 Gd2 Gd1 92.00(6) 2_656 . ?
N5 Gd2 Gd1 107.37(8) . . ?
N3 Gd2 Gd1 103.86(8) . . ?
O6 Gd2 Gd1 115.22(7) . 2_656 ?
O7 Gd2 Gd1 93.44(7) . 2_656 ?
O8 Gd2 Gd1 33.96(6) 2_656 2_656 ?
O3 Gd2 Gd1 68.95(6) . 2_656 ?
O2 Gd2 Gd1 100.66(6) . 2_656 ?
O1 Gd2 Gd1 35.71(6) 2_656 2_656 ?
N5 Gd2 Gd1 105.10(8) . 2_656 ?
N3 Gd2 Gd1 165.58(8) . 2_656 ?
Gd1 Gd2 Gd1 61.769(7) . 2_656 ?
C14 S1 C11 91.0(3) . . ?
C29 S2 C26 91.7(3) . . ?
C8 O1 Gd1 117.8(2) . . ?
C8 O1 Gd2 126.9(2) . 2_656 ?
Gd1 O1 Gd2 107.36(10) . 2_656 ?
C23 O2 Gd2 122.6(3) . . ?
C23 O2 Gd1 136.7(3) . . ?
Gd2 O2 Gd1 96.87(9) . . ?
C38 O3 Gd2 119.4(3) . . ?
C38 O3 Gd1 141.8(3) . . ?
Gd2 O3 Gd1 97.57(9) . . ?
C52 O4 Gd1 136.3(3) . . ?
C54 O5 Gd1 135.0(3) . . ?
C67 O6 Gd2 136.2(3) . . ?
C69 O7 Gd2 136.0(3) . . ?
Gd2 O8 Gd1 112.13(10) 2_656 . ?
Gd2 O8 Gd1 98.12(9) 2_656 2_656 ?
Gd1 O8 Gd1 108.27(10) . 2_656 ?
Gd2 O8 H8 112.5 2_656 . ?
Gd1 O8 H8 112.5 . . ?
Gd1 O8 H8 112.5 2_656 . ?
C1 N1 C9 117.7(4) . . ?
C1 N1 Gd1 126.5(3) . . ?
C9 N1 Gd1 114.4(3) . . ?
C10 N2 C5 120.5(5) . . ?
C16 N3 C24 117.2(4) . . ?
C16 N3 Gd2 126.9(3) . . ?
C24 N3 Gd2 115.9(3) . . ?
C25 N4 C20 120.1(4) . . ?
C31 N5 C39 118.3(4) . . ?
C31 N5 Gd2 127.3(3) . . ?
C39 N5 Gd2 113.5(3) . . ?
C40' N6 C40 14(2) . . ?
C40' N6 C35 120.2(15) . . ?
C40 N6 C35 118.9(8) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C9 116.9(4) . . ?
C3 C4 C5 123.3(4) . . ?
C9 C4 C5 119.8(4) . . ?
C6 C5 N2 125.5(5) . . ?
C6 C5 C4 117.8(4) . . ?
N2 C5 C4 116.6(4) . . ?
C5 C6 C7 122.4(5) . . ?
C5 C6 H6A 118.8 . . ?
C7 C6 H6A 118.8 . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
O1 C8 C7 123.1(4) . . ?
O1 C8 C9 119.1(4) . . ?
C7 C8 C9 117.8(4) . . ?
N1 C9 C4 122.8(4) . . ?
N1 C9 C8 116.5(4) . . ?
C4 C9 C8 120.6(4) . . ?
N2 C10 C11 121.2(5) . . ?
N2 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C12 C11 C10 128.9(6) . . ?
C12 C11 S1 111.4(4) . . ?
C10 C11 S1 119.7(5) . . ?
C11 C12 C13 111.2(6) . . ?
C11 C12 C15 126.2(5) . . ?
C13 C12 C15 122.6(6) . . ?
C14 C13 C12 113.7(5) . . ?
C14 C13 H13A 123.1 . . ?
C12 C13 H13A 123.1 . . ?
C13 C14 S1 112.7(5) . . ?
C13 C14 H14 123.6 . . ?
S1 C14 H14 123.6 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 124.1(4) . . ?
N3 C16 H16A 117.9 . . ?
C17 C16 H16A 117.9 . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C18 C19 C20 123.4(4) . . ?
C18 C19 C24 116.9(4) . . ?
C20 C19 C24 119.7(4) . . ?
C21 C20 C19 118.1(4) . . ?
C21 C20 N4 125.3(4) . . ?
C19 C20 N4 116.6(4) . . ?
C20 C21 C22 122.6(4) . . ?
C20 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
O2 C23 C22 123.3(4) . . ?
O2 C23 C24 119.6(4) . . ?
C22 C23 C24 117.2(4) . . ?
N3 C24 C23 116.3(4) . . ?
N3 C24 C19 122.9(4) . . ?
C23 C24 C19 120.8(4) . . ?
N4 C25 C26 122.6(5) . . ?
N4 C25 H25A 118.7 . . ?
C26 C25 H25A 118.7 . . ?
C27 C26 C25 126.9(5) . . ?
C27 C26 S2 111.9(4) . . ?
C25 C26 S2 121.2(4) . . ?
C26 C27 C28 110.6(6) . . ?
C26 C27 C30 126.0(5) . . ?
C28 C27 C30 123.4(5) . . ?
C29 C28 C27 114.2(5) . . ?
C29 C28 H28A 122.9 . . ?
C27 C28 H28A 122.9 . . ?
C28 C29 S2 111.5(4) . . ?
C28 C29 H29 124.3 . . ?
S2 C29 H29 124.3 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 123.4(5) . . ?
N5 C31 H31A 118.3 . . ?
C32 C31 H31A 118.3 . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 119.8(4) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 C39 117.6(4) . . ?
C33 C34 C35 123.2(4) . . ?
C39 C34 C35 119.2(4) . . ?
C36 C35 N6 124.4(5) . . ?
C36 C35 C34 118.7(4) . . ?
N6 C35 C34 116.7(4) . . ?
C35 C36 C37 122.1(4) . . ?
C35 C36 H36A 119.0 . . ?
C37 C36 H36A 119.0 . . ?
C38 C37 C36 121.4(4) . . ?
C38 C37 H37A 119.3 . . ?
C36 C37 H37A 119.3 . . ?
O3 C38 C37 123.6(4) . . ?
O3 C38 C39 118.7(4) . . ?
C37 C38 C39 117.7(4) . . ?
N5 C39 C34 121.8(4) . . ?
N5 C39 C38 117.5(4) . . ?
C34 C39 C38 120.7(4) . . ?
C51 C46 C47 122.0(5) . . ?
C51 C46 H46A 119.0 . . ?
C47 C46 H46A 119.0 . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 H47A 119.7 . . ?
C46 C47 H47A 119.7 . . ?
C47 C48 C49 118.1(6) . . ?
C47 C48 H48A 120.9 . . ?
C49 C48 H48A 120.9 . . ?
C48 C49 C50 122.1(7) . . ?
C48 C49 H49A 118.9 . . ?
C50 C49 H49A 118.9 . . ?
C51 C50 C49 119.5(7) . . ?
C51 C50 H50A 120.2 . . ?
C49 C50 H50A 120.2 . . ?
C46 C51 C50 117.5(5) . . ?
C46 C51 C52 120.4(4) . . ?
C50 C51 C52 121.9(5) . . ?
O4 C52 C53 123.3(5) . . ?
O4 C52 C51 117.1(4) . . ?
C53 C52 C51 119.5(4) . . ?
C54 C53 C52 123.9(5) . . ?
C54 C53 H53A 118.0 . . ?
C52 C53 H53A 118.0 . . ?
O5 C54 C53 124.1(4) . . ?
O5 C54 C55 116.7(5) . . ?
C53 C54 C55 119.2(5) . . ?
C60 C55 C56 120.4(6) . . ?
C60 C55 C54 119.1(6) . . ?
C56 C55 C54 120.5(7) . . ?
C57 C56 C55 119.7(9) . . ?
C57 C56 H56A 120.2 . . ?
C55 C56 H56A 120.2 . . ?
C58 C57 C56 118.9(9) . . ?
C58 C57 H57A 120.5 . . ?
C56 C57 H57A 120.5 . . ?
C57 C58 C59 122.9(7) . . ?
C57 C58 H58A 118.6 . . ?
C59 C58 H58A 118.6 . . ?
C58 C59 C60 117.9(9) . . ?
C58 C59 H59A 121.0 . . ?
C60 C59 H59A 121.0 . . ?
C55 C60 C59 120.2(8) . . ?
C55 C60 H60A 119.9 . . ?
C59 C60 H60A 119.9 . . ?
C62 C61 C66 121.6(5) . . ?
C62 C61 H61A 119.2 . . ?
C66 C61 H61A 119.2 . . ?
C63 C62 C61 120.6(6) . . ?
C63 C62 H62A 119.7 . . ?
C61 C62 H62A 119.7 . . ?
C64 C63 C62 118.7(6) . . ?
C64 C63 H63A 120.7 . . ?
C62 C63 H63A 120.7 . . ?
C63 C64 C65 120.8(7) . . ?
C63 C64 H64A 119.6 . . ?
C65 C64 H64A 119.6 . . ?
C66 C65 C64 121.9(7) . . ?
C66 C65 H65A 119.0 . . ?
C64 C65 H65A 119.0 . . ?
C65 C66 C61 116.4(5) . . ?
C65 C66 C67 122.6(5) . . ?
C61 C66 C67 120.9(4) . . ?
O6 C67 C68 123.8(4) . . ?
O6 C67 C66 117.0(4) . . ?
C68 C67 C66 119.2(4) . . ?
C69 C68 C67 126.4(4) . . ?
C69 C68 H68A 116.8 . . ?
C67 C68 H68A 116.8 . . ?
O7 C69 C68 123.6(4) . . ?
O7 C69 C70 116.0(4) . . ?
C68 C69 C70 120.4(4) . . ?
C75 C70 C71 118.1(4) . . ?
C75 C70 C69 119.6(4) . . ?
C71 C70 C69 122.2(4) . . ?
C72 C71 C70 120.4(5) . . ?
C72 C71 H71A 119.8 . . ?
C70 C71 H71A 119.8 . . ?
C73 C72 C71 120.7(5) . . ?
C73 C72 H72A 119.6 . . ?
C71 C72 H72A 119.6 . . ?
C72 C73 C74 119.6(4) . . ?
C72 C73 H73A 120.2 . . ?
C74 C73 H73A 120.2 . . ?
C73 C74 C75 119.8(5) . . ?
C73 C74 H74A 120.1 . . ?
C75 C74 H74A 120.1 . . ?
C70 C75 C74 121.3(4) . . ?
C70 C75 H75A 119.3 . . ?
C74 C75 H75A 119.3 . . ?
C44 S3 C41 88.8(4) . . ?
N6 C40 C41 124.3(16) . . ?
N6 C40 H40A 117.9 . . ?
C41 C40 H40A 117.9 . . ?
C42 C41 C40 127.8(12) . . ?
C42 C41 S3 113.9(5) . . ?
C40 C41 S3 117.7(11) . . ?
C43 C42 C45 127.8(7) . . ?
C43 C42 C41 108.8(5) . . ?
C45 C42 C41 118.9(7) . . ?
C44 C43 C42 112.6(5) . . ?
C44 C43 H43 123.7 . . ?
C42 C43 H43 123.7 . . ?
C43 C44 S3 115.2(5) . . ?
C43 C44 H44 122.4 . . ?
S3 C44 H44 122.4 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41' S3' C44' 86.3(6) . . ?
N6 C40' C41' 118(3) . . ?
N6 C40' H40B 121.1 . . ?
C41' C40' H40B 121.1 . . ?
C42' C41' C40' 124(2) . . ?
C42' C41' S3' 114.5(8) . . ?
C40' C41' S3' 119(2) . . ?
C41' C42' C45' 125.6(17) . . ?
C41' C42' C43' 108.6(8) . . ?
C45' C42' C43' 116.8(16) . . ?
C44' C43' C42' 110.1(7) . . ?
C44' C43' H43' 124.9 . . ?
C42' C43' H43' 124.9 . . ?
C43' C44' S3' 116.3(7) . . ?
C43' C44' H44' 121.8 . . ?
S3' C44' H44' 121.8 . . ?
C42' C45' H45D 109.5 . . ?
C42' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C42' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
N7 C76 C77 178.8(12) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N8 C78 C79 176.3(13) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N9 C80 C81 170(3) . . ?
Cl1 C82 Cl2 113.8(11) . . ?
Cl1 C82 H82A 108.8 . . ?
Cl2 C82 H82A 108.8 . . ?
Cl1 C82 H82B 108.8 . . ?
Cl2 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Gd1 Gd2 O6 -104.5(5) . . . . ?
O4 Gd1 Gd2 O6 170.7(5) . . . . ?
O8 Gd1 Gd2 O6 91.9(5) . . . . ?
O1 Gd1 Gd2 O6 32.8(5) . . . . ?
O3 Gd1 Gd2 O6 158.7(5) . . . . ?
O8 Gd1 Gd2 O6 33.7(5) 2_656 . . . ?
O2 Gd1 Gd2 O6 -86.3(5) . . . . ?
N1 Gd1 Gd2 O6 -26.9(5) . . . . ?
Gd1 Gd1 Gd2 O6 69.2(5) 2_656 . . . ?
Gd2 Gd1 Gd2 O6 69.2(5) 2_656 . . . ?
O5 Gd1 Gd2 O7 -84.92(12) . . . . ?
O4 Gd1 Gd2 O7 -169.72(11) . . . . ?
O8 Gd1 Gd2 O7 111.50(10) . . . . ?
O1 Gd1 Gd2 O7 52.46(13) . . . . ?
O3 Gd1 Gd2 O7 178.34(12) . . . . ?
O8 Gd1 Gd2 O7 53.33(11) 2_656 . . . ?
O2 Gd1 Gd2 O7 -66.66(12) . . . . ?
N1 Gd1 Gd2 O7 -7.30(11) . . . . ?
Gd1 Gd1 Gd2 O7 88.85(7) 2_656 . . . ?
Gd2 Gd1 Gd2 O7 88.85(7) 2_656 . . . ?
O5 Gd1 Gd2 O8 -138.25(13) . . . 2_656 ?
O4 Gd1 Gd2 O8 136.95(12) . . . 2_656 ?
O8 Gd1 Gd2 O8 58.17(13) . . . 2_656 ?
O1 Gd1 Gd2 O8 -0.87(13) . . . 2_656 ?
O3 Gd1 Gd2 O8 125.01(13) . . . 2_656 ?
O2 Gd1 Gd2 O8 -119.99(13) . . . 2_656 ?
N1 Gd1 Gd2 O8 -60.63(12) . . . 2_656 ?
Gd1 Gd1 Gd2 O8 35.53(9) 2_656 . . 2_656 ?
Gd2 Gd1 Gd2 O8 35.53(9) 2_656 . . 2_656 ?
O5 Gd1 Gd2 O3 96.74(14) . . . . ?
O4 Gd1 Gd2 O3 11.94(13) . . . . ?
O8 Gd1 Gd2 O3 -66.84(11) . . . . ?
O1 Gd1 Gd2 O3 -125.88(14) . . . . ?
O8 Gd1 Gd2 O3 -125.01(13) 2_656 . . . ?
O2 Gd1 Gd2 O3 115.00(14) . . . . ?
N1 Gd1 Gd2 O3 174.36(12) . . . . ?
Gd1 Gd1 Gd2 O3 -89.49(10) 2_656 . . . ?
Gd2 Gd1 Gd2 O3 -89.49(10) 2_656 . . . ?
O5 Gd1 Gd2 O2 -18.26(14) . . . . ?
O4 Gd1 Gd2 O2 -103.06(13) . . . . ?
O8 Gd1 Gd2 O2 178.16(12) . . . . ?
O1 Gd1 Gd2 O2 119.12(15) . . . . ?
O3 Gd1 Gd2 O2 -115.00(14) . . . . ?
O8 Gd1 Gd2 O2 119.99(13) 2_656 . . . ?
N1 Gd1 Gd2 O2 59.36(13) . . . . ?
Gd1 Gd1 Gd2 O2 155.52(10) 2_656 . . . ?
Gd2 Gd1 Gd2 O2 155.52(10) 2_656 . . . ?
O5 Gd1 Gd2 O1 166.43(12) . . . 2_656 ?
O4 Gd1 Gd2 O1 81.63(10) . . . 2_656 ?
O8 Gd1 Gd2 O1 2.85(9) . . . 2_656 ?
O1 Gd1 Gd2 O1 -56.19(15) . . . 2_656 ?
O3 Gd1 Gd2 O1 69.69(12) . . . 2_656 ?
O8 Gd1 Gd2 O1 -55.32(11) 2_656 . . 2_656 ?
O2 Gd1 Gd2 O1 -175.31(12) . . . 2_656 ?
N1 Gd1 Gd2 O1 -115.95(10) . . . 2_656 ?
Gd1 Gd1 Gd2 O1 -19.80(6) 2_656 . . 2_656 ?
Gd2 Gd1 Gd2 O1 -19.80(6) 2_656 . . 2_656 ?
O5 Gd1 Gd2 N5 88.07(13) . . . . ?
O4 Gd1 Gd2 N5 3.27(12) . . . . ?
O8 Gd1 Gd2 N5 -75.51(10) . . . . ?
O1 Gd1 Gd2 N5 -134.55(13) . . . . ?
O3 Gd1 Gd2 N5 -8.67(13) . . . . ?
O8 Gd1 Gd2 N5 -133.68(12) 2_656 . . . ?
O2 Gd1 Gd2 N5 106.33(13) . . . . ?
N1 Gd1 Gd2 N5 165.69(11) . . . . ?
Gd1 Gd1 Gd2 N5 -98.15(8) 2_656 . . . ?
Gd2 Gd1 Gd2 N5 -98.15(8) 2_656 . . . ?
O5 Gd1 Gd2 N3 4.95(12) . . . . ?
O4 Gd1 Gd2 N3 -79.85(11) . . . . ?
O8 Gd1 Gd2 N3 -158.63(10) . . . . ?
O1 Gd1 Gd2 N3 142.33(13) . . . . ?
O3 Gd1 Gd2 N3 -91.79(12) . . . . ?
O8 Gd1 Gd2 N3 143.20(12) 2_656 . . . ?
O2 Gd1 Gd2 N3 23.21(13) . . . . ?
N1 Gd1 Gd2 N3 82.57(11) . . . . ?
Gd1 Gd1 Gd2 N3 178.72(8) 2_656 . . . ?
Gd2 Gd1 Gd2 N3 178.72(8) 2_656 . . . ?
O5 Gd1 Gd2 Gd1 -173.78(10) . . . 2_656 ?
O4 Gd1 Gd2 Gd1 101.43(8) . . . 2_656 ?
O8 Gd1 Gd2 Gd1 22.64(6) . . . 2_656 ?
O1 Gd1 Gd2 Gd1 -36.40(10) . . . 2_656 ?
O3 Gd1 Gd2 Gd1 89.49(10) . . . 2_656 ?
O8 Gd1 Gd2 Gd1 -35.53(9) 2_656 . . 2_656 ?
O2 Gd1 Gd2 Gd1 -155.52(10) . . . 2_656 ?
N1 Gd1 Gd2 Gd1 -96.15(8) . . . 2_656 ?
Gd2 Gd1 Gd2 Gd1 0.0 2_656 . . 2_656 ?
O5 Gd1 O1 C8 54.2(3) . . . . ?
O4 Gd1 O1 C8 124.7(3) . . . . ?
O8 Gd1 O1 C8 -155.9(3) . . . . ?
O3 Gd1 O1 C8 -166.5(3) . . . . ?
O8 Gd1 O1 C8 -91.3(3) 2_656 . . . ?
O2 Gd1 O1 C8 -18.4(4) . . . . ?
N1 Gd1 O1 C8 -21.4(3) . . . . ?
Gd2 Gd1 O1 C8 -90.7(3) . . . . ?
Gd1 Gd1 O1 C8 -122.7(3) 2_656 . . . ?
Gd2 Gd1 O1 C8 -151.1(3) 2_656 . . . ?
O5 Gd1 O1 Gd2 -154.70(12) . . . 2_656 ?
O4 Gd1 O1 Gd2 -84.12(11) . . . 2_656 ?
O8 Gd1 O1 Gd2 -4.81(9) . . . 2_656 ?
O3 Gd1 O1 Gd2 -15.4(2) . . . 2_656 ?
O8 Gd1 O1 Gd2 59.88(12) 2_656 . . 2_656 ?
O2 Gd1 O1 Gd2 132.77(13) . . . 2_656 ?
N1 Gd1 O1 Gd2 129.76(14) . . . 2_656 ?
Gd2 Gd1 O1 Gd2 60.46(15) . . . 2_656 ?
Gd1 Gd1 O1 Gd2 28.47(9) 2_656 . . 2_656 ?
O6 Gd2 O2 C23 -30.1(3) . . . . ?
O7 Gd2 O2 C23 -84.8(3) . . . . ?
O8 Gd2 O2 C23 -161.1(3) 2_656 . . . ?
O3 Gd2 O2 C23 121.1(3) . . . . ?
O1 Gd2 O2 C23 167.9(3) 2_656 . . . ?
N5 Gd2 O2 C23 71.3(3) . . . . ?
N3 Gd2 O2 C23 6.3(3) . . . . ?
Gd1 Gd2 O2 C23 161.4(3) . . . . ?
Gd1 Gd2 O2 C23 -176.8(3) 2_656 . . . ?
O6 Gd2 O2 Gd1 168.52(11) . . . . ?
O7 Gd2 O2 Gd1 113.82(11) . . . . ?
O8 Gd2 O2 Gd1 37.54(9) 2_656 . . . ?
O3 Gd2 O2 Gd1 -40.29(9) . . . . ?
O1 Gd2 O2 Gd1 6.50(17) 2_656 . . . ?
N5 Gd2 O2 Gd1 -90.02(12) . . . . ?
N3 Gd2 O2 Gd1 -155.08(13) . . . . ?
Gd1 Gd2 O2 Gd1 21.81(9) 2_656 . . . ?
O5 Gd1 O2 C23 7.6(4) . . . . ?
O4 Gd1 O2 C23 -54.4(4) . . . . ?
O8 Gd1 O2 C23 -159.4(3) . . . . ?
O1 Gd1 O2 C23 81.4(4) . . . . ?
O3 Gd1 O2 C23 -116.8(4) . . . . ?
O8 Gd1 O2 C23 166.2(4) 2_656 . . . ?
N1 Gd1 O2 C23 84.2(4) . . . . ?
Gd2 Gd1 O2 C23 -156.9(4) . . . . ?
Gd1 Gd1 O2 C23 -179.0(4) 2_656 . . . ?
Gd2 Gd1 O2 C23 151.9(3) 2_656 . . . ?
O5 Gd1 O2 Gd2 164.43(12) . . . . ?
O4 Gd1 O2 Gd2 102.48(12) . . . . ?
O8 Gd1 O2 Gd2 -2.52(16) . . . . ?
O1 Gd1 O2 Gd2 -121.72(13) . . . . ?
O3 Gd1 O2 Gd2 40.05(9) . . . . ?
O8 Gd1 O2 Gd2 -36.97(9) 2_656 . . . ?
N1 Gd1 O2 Gd2 -118.89(12) . . . . ?
Gd1 Gd1 O2 Gd2 -22.12(9) 2_656 . . . ?
Gd2 Gd1 O2 Gd2 -51.27(18) 2_656 . . . ?
O6 Gd2 O3 C38 -4.8(4) . . . . ?
O7 Gd2 O3 C38 167.6(2) . . . . ?
O8 Gd2 O3 C38 135.4(3) 2_656 . . . ?
O2 Gd2 O3 C38 -149.1(3) . . . . ?
O1 Gd2 O3 C38 63.4(3) 2_656 . . . ?
N5 Gd2 O3 C38 -18.9(3) . . . . ?
N3 Gd2 O3 C38 -91.9(3) . . . . ?
Gd1 Gd2 O3 C38 170.2(3) . . . . ?
Gd1 Gd2 O3 C38 99.4(3) 2_656 . . . ?
O6 Gd2 O3 Gd1 -174.98(13) . . . . ?
O7 Gd2 O3 Gd1 -2.60(19) . . . . ?
O8 Gd2 O3 Gd1 -34.80(8) 2_656 . . . ?
O2 Gd2 O3 Gd1 40.72(9) . . . . ?
O1 Gd2 O3 Gd1 -106.78(10) 2_656 . . . ?
N5 Gd2 O3 Gd1 170.96(13) . . . . ?
N3 Gd2 O3 Gd1 97.99(11) . . . . ?
Gd1 Gd2 O3 Gd1 -70.74(7) 2_656 . . . ?
O5 Gd1 O3 C38 86.1(4) . . . . ?
O4 Gd1 O3 C38 24.4(4) . . . . ?
O8 Gd1 O3 C38 -56.8(4) . . . . ?
O1 Gd1 O3 C38 -46.5(5) . . . . ?
O8 Gd1 O3 C38 -131.8(4) 2_656 . . . ?
O2 Gd1 O3 C38 153.6(4) . . . . ?
N1 Gd1 O3 C38 -174.5(4) . . . . ?
Gd2 Gd1 O3 C38 -166.1(4) . . . . ?
Gd1 Gd1 O3 C38 -94.1(4) 2_656 . . . ?
Gd2 Gd1 O3 C38 -56.4(4) 2_656 . . . ?
O5 Gd1 O3 Gd2 -107.80(11) . . . . ?
O4 Gd1 O3 Gd2 -169.57(11) . . . . ?
O8 Gd1 O3 Gd2 109.26(10) . . . . ?
O1 Gd1 O3 Gd2 119.52(15) . . . . ?
O8 Gd1 O3 Gd2 34.23(8) 2_656 . . . ?
O2 Gd1 O3 Gd2 -40.29(9) . . . . ?
N1 Gd1 O3 Gd2 -8.44(19) . . . . ?
Gd1 Gd1 O3 Gd2 71.95(7) 2_656 . . . ?
Gd2 Gd1 O3 Gd2 109.70(7) 2_656 . . . ?
O5 Gd1 O4 C52 -23.9(4) . . . . ?
O8 Gd1 O4 C52 178.5(5) . . . . ?
O1 Gd1 O4 C52 -110.9(4) . . . . ?
O3 Gd1 O4 C52 100.3(4) . . . . ?
O8 Gd1 O4 C52 139.0(4) 2_656 . . . ?
O2 Gd1 O4 C52 44.3(5) . . . . ?
N1 Gd1 O4 C52 -61.0(5) . . . . ?
Gd2 Gd1 O4 C52 92.4(4) . . . . ?
Gd1 Gd1 O4 C52 163.3(4) 2_656 . . . ?
Gd2 Gd1 O4 C52 -147.7(4) 2_656 . . . ?
O4 Gd1 O5 C54 27.7(4) . . . . ?
O8 Gd1 O5 C54 65.7(5) . . . . ?
O1 Gd1 O5 C54 116.9(4) . . . . ?
O3 Gd1 O5 C54 -39.3(4) . . . . ?
O8 Gd1 O5 C54 -134.3(4) 2_656 . . . ?
O2 Gd1 O5 C54 -98.6(4) . . . . ?
N1 Gd1 O5 C54 -176.8(4) . . . . ?
Gd2 Gd1 O5 C54 -86.6(4) . . . . ?
Gd1 Gd1 O5 C54 142.5(5) 2_656 . . . ?
Gd2 Gd1 O5 C54 99.7(4) 2_656 . . . ?
O7 Gd2 O6 C67 9.6(4) . . . . ?
O8 Gd2 O6 C67 59.5(4) 2_656 . . . ?
O3 Gd2 O6 C67 -175.4(4) . . . . ?
O2 Gd2 O6 C67 -47.9(5) . . . . ?
O1 Gd2 O6 C67 119.2(4) 2_656 . . . ?
N5 Gd2 O6 C67 -162.3(4) . . . . ?
N3 Gd2 O6 C67 -81.2(4) . . . . ?
Gd1 Gd2 O6 C67 29.9(8) . . . . ?
Gd1 Gd2 O6 C67 95.5(4) 2_656 . . . ?
O6 Gd2 O7 C69 -6.3(4) . . . . ?
O8 Gd2 O7 C69 -150.1(4) 2_656 . . . ?
O3 Gd2 O7 C69 178.2(3) . . . . ?
O2 Gd2 O7 C69 138.1(4) . . . . ?
O1 Gd2 O7 C69 -88.3(4) 2_656 . . . ?
N5 Gd2 O7 C69 11.0(5) . . . . ?
N3 Gd2 O7 C69 72.8(4) . . . . ?
Gd1 Gd2 O7 C69 176.4(4) . . . . ?
Gd1 Gd2 O7 C69 -121.6(4) 2_656 . . . ?
O5 Gd1 O8 Gd2 60.7(2) . . . 2_656 ?
O4 Gd1 O8 Gd2 96.89(12) . . . 2_656 ?
O1 Gd1 O8 Gd2 5.18(10) . . . 2_656 ?
O3 Gd1 O8 Gd2 179.26(12) . . . 2_656 ?
O8 Gd1 O8 Gd2 -107.15(14) 2_656 . . 2_656 ?
O2 Gd1 O8 Gd2 -140.90(11) . . . 2_656 ?
N1 Gd1 O8 Gd2 -42.48(15) . . . 2_656 ?
Gd2 Gd1 O8 Gd2 -142.56(9) . . . 2_656 ?
Gd1 Gd1 O8 Gd2 -107.15(14) 2_656 . . 2_656 ?
O5 Gd1 O8 Gd1 167.86(14) . . . 2_656 ?
O4 Gd1 O8 Gd1 -155.96(12) . . . 2_656 ?
O1 Gd1 O8 Gd1 112.33(12) . . . 2_656 ?
O3 Gd1 O8 Gd1 -73.59(10) . . . 2_656 ?
O8 Gd1 O8 Gd1 0.0 2_656 . . 2_656 ?
O2 Gd1 O8 Gd1 -33.74(16) . . . 2_656 ?
N1 Gd1 O8 Gd1 64.67(14) . . . 2_656 ?
Gd2 Gd1 O8 Gd1 -35.41(9) . . . 2_656 ?
Gd2 Gd1 O8 Gd1 107.15(14) 2_656 . . 2_656 ?
O5 Gd1 N1 C1 91.4(4) . . . . ?
O4 Gd1 N1 C1 127.4(3) . . . . ?
O8 Gd1 N1 C1 -126.3(3) . . . . ?
O1 Gd1 N1 C1 -175.9(4) . . . . ?
O3 Gd1 N1 C1 -24.1(4) . . . . ?
O8 Gd1 N1 C1 -64.9(4) 2_656 . . . ?
O2 Gd1 N1 C1 5.9(3) . . . . ?
Gd2 Gd1 N1 C1 -29.6(4) . . . . ?
Gd1 Gd1 N1 C1 -93.4(4) 2_656 . . . ?
Gd2 Gd1 N1 C1 -148.4(4) 2_656 . . . ?
O5 Gd1 N1 C9 -74.9(3) . . . . ?
O4 Gd1 N1 C9 -38.9(4) . . . . ?
O8 Gd1 N1 C9 67.4(3) . . . . ?
O1 Gd1 N1 C9 17.7(3) . . . . ?
O3 Gd1 N1 C9 169.6(2) . . . . ?
O8 Gd1 N1 C9 128.8(3) 2_656 . . . ?
O2 Gd1 N1 C9 -160.4(3) . . . . ?
Gd2 Gd1 N1 C9 164.1(3) . . . . ?
Gd1 Gd1 N1 C9 100.2(3) 2_656 . . . ?
Gd2 Gd1 N1 C9 45.3(3) 2_656 . . . ?
O6 Gd2 N3 C16 -27.5(4) . . . . ?
O7 Gd2 N3 C16 -100.9(4) . . . . ?
O8 Gd2 N3 C16 -166.5(3) 2_656 . . . ?
O3 Gd2 N3 C16 117.4(4) . . . . ?
O2 Gd2 N3 C16 176.9(4) . . . . ?
O1 Gd2 N3 C16 30.6(5) 2_656 . . . ?
N5 Gd2 N3 C16 54.5(4) . . . . ?
Gd1 Gd2 N3 C16 160.0(3) . . . . ?
Gd1 Gd2 N3 C16 164.5(3) 2_656 . . . ?
O6 Gd2 N3 C24 151.6(3) . . . . ?
O7 Gd2 N3 C24 78.3(3) . . . . ?
O8 Gd2 N3 C24 12.6(3) 2_656 . . . ?
O3 Gd2 N3 C24 -63.4(3) . . . . ?
O2 Gd2 N3 C24 -4.0(3) . . . . ?
O1 Gd2 N3 C24 -150.3(3) 2_656 . . . ?
N5 Gd2 N3 C24 -126.3(3) . . . . ?
Gd1 Gd2 N3 C24 -20.9(3) . . . . ?
Gd1 Gd2 N3 C24 -16.3(5) 2_656 . . . ?
O6 Gd2 N5 C31 12.6(4) . . . . ?
O7 Gd2 N5 C31 -4.2(5) . . . . ?
O8 Gd2 N5 C31 151.2(3) 2_656 . . . ?
O3 Gd2 N5 C31 -175.4(4) . . . . ?
O2 Gd2 N5 C31 -124.6(4) . . . . ?
O1 Gd2 N5 C31 102.4(4) 2_656 . . . ?
N3 Gd2 N5 C31 -67.8(4) . . . . ?
Gd1 Gd2 N5 C31 -169.1(4) . . . . ?
Gd1 Gd2 N5 C31 126.3(4) 2_656 . . . ?
O6 Gd2 N5 C39 -155.6(3) . . . . ?
O7 Gd2 N5 C39 -172.3(3) . . . . ?
O8 Gd2 N5 C39 -17.0(3) 2_656 . . . ?
O3 Gd2 N5 C39 16.4(3) . . . . ?
O2 Gd2 N5 C39 67.2(3) . . . . ?
O1 Gd2 N5 C39 -65.7(3) 2_656 . . . ?
N3 Gd2 N5 C39 124.1(3) . . . . ?
Gd1 Gd2 N5 C39 22.7(3) . . . . ?
Gd1 Gd2 N5 C39 -41.9(3) 2_656 . . . ?
C9 N1 C1 C2 -0.3(7) . . . . ?
Gd1 N1 C1 C2 -166.2(4) . . . . ?
N1 C1 C2 C3 0.9(8) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C2 C3 C4 C9 0.1(8) . . . . ?
C2 C3 C4 C5 179.3(5) . . . . ?
C10 N2 C5 C6 -26.5(9) . . . . ?
C10 N2 C5 C4 157.7(6) . . . . ?
C3 C4 C5 C6 -175.5(5) . . . . ?
C9 C4 C5 C6 3.6(8) . . . . ?
C3 C4 C5 N2 0.6(8) . . . . ?
C9 C4 C5 N2 179.8(5) . . . . ?
N2 C5 C6 C7 179.6(5) . . . . ?
C4 C5 C6 C7 -4.6(8) . . . . ?
C5 C6 C7 C8 0.3(8) . . . . ?
Gd1 O1 C8 C7 -156.5(4) . . . . ?
Gd2 O1 C8 C7 58.7(5) 2_656 . . . ?
Gd1 O1 C8 C9 24.2(5) . . . . ?
Gd2 O1 C8 C9 -120.7(4) 2_656 . . . ?
C6 C7 C8 O1 -174.4(4) . . . . ?
C6 C7 C8 C9 5.0(7) . . . . ?
C1 N1 C9 C4 -0.4(7) . . . . ?
Gd1 N1 C9 C4 167.2(4) . . . . ?
C1 N1 C9 C8 179.3(4) . . . . ?
Gd1 N1 C9 C8 -13.1(5) . . . . ?
C3 C4 C9 N1 0.5(7) . . . . ?
C5 C4 C9 N1 -178.7(4) . . . . ?
C3 C4 C9 C8 -179.2(4) . . . . ?
C5 C4 C9 C8 1.6(7) . . . . ?
O1 C8 C9 N1 -6.2(6) . . . . ?
C7 C8 C9 N1 174.4(4) . . . . ?
O1 C8 C9 C4 173.5(4) . . . . ?
C7 C8 C9 C4 -5.9(7) . . . . ?
C5 N2 C10 C11 175.0(6) . . . . ?
N2 C10 C11 C12 -178.6(7) . . . . ?
N2 C10 C11 S1 -2.0(9) . . . . ?
C14 S1 C11 C12 0.4(6) . . . . ?
C14 S1 C11 C10 -176.8(6) . . . . ?
C10 C11 C12 C13 175.9(6) . . . . ?
S1 C11 C12 C13 -1.0(7) . . . . ?
C10 C11 C12 C15 -4.5(12) . . . . ?
S1 C11 C12 C15 178.6(6) . . . . ?
C11 C12 C13 C14 1.3(9) . . . . ?
C15 C12 C13 C14 -178.3(7) . . . . ?
C12 C13 C14 S1 -1.0(9) . . . . ?
C11 S1 C14 C13 0.3(7) . . . . ?
C24 N3 C16 C17 1.3(7) . . . . ?
Gd2 N3 C16 C17 -179.5(4) . . . . ?
N3 C16 C17 C18 -3.4(8) . . . . ?
C16 C17 C18 C19 2.0(7) . . . . ?
C17 C18 C19 C20 -178.6(5) . . . . ?
C17 C18 C19 C24 1.0(7) . . . . ?
C18 C19 C20 C21 179.6(4) . . . . ?
C24 C19 C20 C21 0.0(6) . . . . ?
C18 C19 C20 N4 0.8(6) . . . . ?
C24 C19 C20 N4 -178.9(4) . . . . ?
C25 N4 C20 C21 7.1(7) . . . . ?
C25 N4 C20 C19 -174.1(4) . . . . ?
C19 C20 C21 C22 1.0(7) . . . . ?
N4 C20 C21 C22 179.8(4) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
Gd2 O2 C23 C22 170.7(3) . . . . ?
Gd1 O2 C23 C22 -36.9(6) . . . . ?
Gd2 O2 C23 C24 -8.1(5) . . . . ?
Gd1 O2 C23 C24 144.3(3) . . . . ?
C21 C22 C23 O2 178.3(4) . . . . ?
C21 C22 C23 C24 -2.9(6) . . . . ?
C16 N3 C24 C23 -178.9(4) . . . . ?
Gd2 N3 C24 C23 1.9(5) . . . . ?
C16 N3 C24 C19 2.0(6) . . . . ?
Gd2 N3 C24 C19 -177.2(3) . . . . ?
O2 C23 C24 N3 3.7(6) . . . . ?
C22 C23 C24 N3 -175.2(4) . . . . ?
O2 C23 C24 C19 -177.2(4) . . . . ?
C22 C23 C24 C19 3.9(6) . . . . ?
C18 C19 C24 N3 -3.1(6) . . . . ?
C20 C19 C24 N3 176.5(4) . . . . ?
C18 C19 C24 C23 177.8(4) . . . . ?
C20 C19 C24 C23 -2.5(6) . . . . ?
C20 N4 C25 C26 -177.3(5) . . . . ?
N4 C25 C26 C27 169.8(5) . . . . ?
N4 C25 C26 S2 -11.0(7) . . . . ?
C29 S2 C26 C27 -0.7(4) . . . . ?
C29 S2 C26 C25 180.0(5) . . . . ?
C25 C26 C27 C28 -179.6(5) . . . . ?
S2 C26 C27 C28 1.2(6) . . . . ?
C25 C26 C27 C30 1.0(10) . . . . ?
S2 C26 C27 C30 -178.2(5) . . . . ?
C26 C27 C28 C29 -1.2(8) . . . . ?
C30 C27 C28 C29 178.2(6) . . . . ?
C27 C28 C29 S2 0.7(7) . . . . ?
C26 S2 C29 C28 0.0(5) . . . . ?
C39 N5 C31 C32 0.2(7) . . . . ?
Gd2 N5 C31 C32 -167.5(4) . . . . ?
N5 C31 C32 C33 2.4(8) . . . . ?
C31 C32 C33 C34 -2.4(8) . . . . ?
C32 C33 C34 C39 0.1(7) . . . . ?
C32 C33 C34 C35 179.9(5) . . . . ?
C40' N6 C35 C36 45(2) . . . . ?
C40 N6 C35 C36 28.6(11) . . . . ?
C40' N6 C35 C34 -139(2) . . . . ?
C40 N6 C35 C34 -156.0(9) . . . . ?
C33 C34 C35 C36 177.5(5) . . . . ?
C39 C34 C35 C36 -2.7(7) . . . . ?
C33 C34 C35 N6 1.8(7) . . . . ?
C39 C34 C35 N6 -178.3(4) . . . . ?
N6 C35 C36 C37 176.2(5) . . . . ?
C34 C35 C36 C37 1.0(7) . . . . ?
C35 C36 C37 C38 0.3(7) . . . . ?
Gd2 O3 C38 C37 -161.5(3) . . . . ?
Gd1 O3 C38 C37 2.6(7) . . . . ?
Gd2 O3 C38 C39 19.7(5) . . . . ?
Gd1 O3 C38 C39 -176.2(3) . . . . ?
C36 C37 C38 O3 -178.7(4) . . . . ?
C36 C37 C38 C39 0.2(6) . . . . ?
C31 N5 C39 C34 -2.7(6) . . . . ?
Gd2 N5 C39 C34 166.6(3) . . . . ?
C31 N5 C39 C38 176.8(4) . . . . ?
Gd2 N5 C39 C38 -13.9(5) . . . . ?
C33 C34 C39 N5 2.6(6) . . . . ?
C35 C34 C39 N5 -177.3(4) . . . . ?
C33 C34 C39 C38 -176.9(4) . . . . ?
C35 C34 C39 C38 3.2(6) . . . . ?
O3 C38 C39 N5 -2.6(6) . . . . ?
C37 C38 C39 N5 178.5(4) . . . . ?
O3 C38 C39 C34 177.0(4) . . . . ?
C37 C38 C39 C34 -2.0(6) . . . . ?
C51 C46 C47 C48 0.8(10) . . . . ?
C46 C47 C48 C49 2.4(13) . . . . ?
C47 C48 C49 C50 -2.6(18) . . . . ?
C48 C49 C50 C51 -0.4(19) . . . . ?
C47 C46 C51 C50 -3.8(10) . . . . ?
C47 C46 C51 C52 -179.5(5) . . . . ?
C49 C50 C51 C46 3.5(14) . . . . ?
C49 C50 C51 C52 179.2(9) . . . . ?
Gd1 O4 C52 C53 15.0(8) . . . . ?
Gd1 O4 C52 C51 -167.6(3) . . . . ?
C46 C51 C52 O4 -24.7(8) . . . . ?
C50 C51 C52 O4 159.8(7) . . . . ?
C46 C51 C52 C53 152.8(6) . . . . ?
C50 C51 C52 C53 -22.7(10) . . . . ?
O4 C52 C53 C54 6.0(9) . . . . ?
C51 C52 C53 C54 -171.3(5) . . . . ?
Gd1 O5 C54 C53 -23.1(8) . . . . ?
Gd1 O5 C54 C55 158.9(3) . . . . ?
C52 C53 C54 O5 -2.1(9) . . . . ?
C52 C53 C54 C55 175.9(5) . . . . ?
O5 C54 C55 C60 22.8(7) . . . . ?
C53 C54 C55 C60 -155.3(6) . . . . ?
O5 C54 C55 C56 -156.3(5) . . . . ?
C53 C54 C55 C56 25.7(8) . . . . ?
C60 C55 C56 C57 -0.9(9) . . . . ?
C54 C55 C56 C57 178.1(6) . . . . ?
C55 C56 C57 C58 -0.2(11) . . . . ?
C56 C57 C58 C59 1.6(13) . . . . ?
C57 C58 C59 C60 -1.9(13) . . . . ?
C56 C55 C60 C59 0.6(9) . . . . ?
C54 C55 C60 C59 -178.4(5) . . . . ?
C58 C59 C60 C55 0.7(10) . . . . ?
C66 C61 C62 C63 0.5(9) . . . . ?
C61 C62 C63 C64 -0.8(13) . . . . ?
C62 C63 C64 C65 0.5(18) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
C64 C65 C66 C61 -0.6(15) . . . . ?
C64 C65 C66 C67 178.1(10) . . . . ?
C62 C61 C66 C65 0.2(10) . . . . ?
C62 C61 C66 C67 -178.5(5) . . . . ?
Gd2 O6 C67 C68 -11.4(7) . . . . ?
Gd2 O6 C67 C66 168.6(3) . . . . ?
C65 C66 C67 O6 -164.2(7) . . . . ?
C61 C66 C67 O6 14.3(7) . . . . ?
C65 C66 C67 C68 15.7(10) . . . . ?
C61 C66 C67 C68 -165.7(5) . . . . ?
O6 C67 C68 C69 5.2(8) . . . . ?
C66 C67 C68 C69 -174.8(5) . . . . ?
Gd2 O7 C69 C68 4.8(7) . . . . ?
Gd2 O7 C69 C70 -175.2(3) . . . . ?
C67 C68 C69 O7 -2.1(8) . . . . ?
C67 C68 C69 C70 177.9(5) . . . . ?
O7 C69 C70 C75 -6.9(6) . . . . ?
C68 C69 C70 C75 173.1(4) . . . . ?
O7 C69 C70 C71 172.0(4) . . . . ?
C68 C69 C70 C71 -7.9(7) . . . . ?
C75 C70 C71 C72 0.2(7) . . . . ?
C69 C70 C71 C72 -178.8(4) . . . . ?
C70 C71 C72 C73 0.4(8) . . . . ?
C71 C72 C73 C74 -0.8(8) . . . . ?
C72 C73 C74 C75 0.7(8) . . . . ?
C71 C70 C75 C74 -0.3(7) . . . . ?
C69 C70 C75 C74 178.7(4) . . . . ?
C73 C74 C75 C70 -0.1(8) . . . . ?
C40' N6 C40 C41 88(8) . . . . ?
C35 N6 C40 C41 -172.3(11) . . . . ?
N6 C40 C41 C42 177.9(11) . . . . ?
N6 C40 C41 S3 7.7(19) . . . . ?
C44 S3 C41 C42 5.4(8) . . . . ?
C44 S3 C41 C40 176.9(11) . . . . ?
C40 C41 C42 C43 -179.5(13) . . . . ?
S3 C41 C42 C43 -9.0(11) . . . . ?
C40 C41 C42 C45 22.4(17) . . . . ?
S3 C41 C42 C45 -167.1(8) . . . . ?
C45 C42 C43 C44 164.2(11) . . . . ?
C41 C42 C43 C44 8.6(13) . . . . ?
C42 C43 C44 S3 -5.0(15) . . . . ?
C41 S3 C44 C43 -0.3(10) . . . . ?
C40 N6 C40' C41' -86(8) . . . . ?
C35 N6 C40' C41' -175(2) . . . . ?
N6 C40' C41' C42' 162(3) . . . . ?
N6 C40' C41' S3' -37(4) . . . . ?
C44' S3' C41' C42' -17(2) . . . . ?
C44' S3' C41' C40' 180(3) . . . . ?
C40' C41' C42' C45' -30(4) . . . . ?
S3' C41' C42' C45' 168(2) . . . . ?
C40' C41' C42' C43' -176(3) . . . . ?
S3' C41' C42' C43' 23(2) . . . . ?
C41' C42' C43' C44' -17(3) . . . . ?
C45' C42' C43' C44' -166(2) . . . . ?
C42' C43' C44' S3' 4(3) . . . . ?
C41' S3' C44' C43' 7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_shelx-sr
_database_code_depnum_ccdc_archive 'CCDC 1480881'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C158 H124 N16 O16 S6 Tb4'
_chemical_formula_weight         3330.77

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1460(6)
_cell_length_b                   16.0882(7)
_cell_length_c                   16.6268(7)
_cell_angle_alpha                77.531(4)
_cell_angle_beta                 70.690(3)
_cell_angle_gamma                76.874(4)
_cell_volume                     3679.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10797
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_T_max  0.8211
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40189
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.02
_reflns_number_total             12857
_reflns_number_gt                11350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0376P)²+4.9522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12857
_refine_ls_number_parameters     948
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.573437(10) -0.065882(9) 0.409080(9) 0.01767(5) Uani 1 1 d . . .
Tb2 Tb 0.647647(10) 0.131812(9) 0.405485(9) 0.01872(5) Uani 1 1 d . . .
S1 S 0.92651(10) -0.60676(9) 0.63081(13) 0.0911(6) Uani 1 1 d . . .
S2 S 1.23491(7) -0.02336(8) -0.07130(6) 0.0414(2) Uani 1 1 d . . .
O1 O 0.50908(15) -0.18732(14) 0.50001(14) 0.0217(5) Uani 1 1 d . . .
O2 O 0.71552(15) -0.00143(14) 0.35315(14) 0.0233(5) Uani 1 1 d . . .
O3 O 0.54425(15) 0.08513(14) 0.35171(13) 0.0214(5) Uani 1 1 d . A .
O4 O 0.48558(17) -0.07178(15) 0.31836(14) 0.0275(5) Uani 1 1 d . . .
O5 O 0.66164(16) -0.16157(16) 0.31238(16) 0.0315(6) Uani 1 1 d . . .
O6 O 0.69994(16) 0.25019(15) 0.42053(15) 0.0269(5) Uani 1 1 d . . .
O7 O 0.75145(15) 0.07872(15) 0.49004(15) 0.0260(5) Uani 1 1 d . . .
O8 O 0.41819(14) -0.01921(13) 0.49306(13) 0.0183(4) Uani 1 1 d . . .
H8 H 0.3761 0.0125 0.4570 0.022 Uiso 1 1 calc R . .
N1 N 0.68730(19) -0.16779(17) 0.48381(18) 0.0240(6) Uani 1 1 d . . .
N2 N 0.7651(2) -0.4691(2) 0.6022(3) 0.0500(10) Uani 1 1 d . . .
N3 N 0.79649(19) 0.13882(18) 0.27406(18) 0.0240(6) Uani 1 1 d . . .
N4 N 1.0573(2) -0.0335(2) 0.08472(19) 0.0312(7) Uani 1 1 d . . .
N5 N 0.58107(19) 0.24735(18) 0.30100(17) 0.0245(6) Uani 1 1 d . . .
N6 N 0.3072(2) 0.3360(2) 0.1941(2) 0.0412(8) Uani 1 1 d . . .
C1 C 0.7726(2) -0.1566(2) 0.4809(2) 0.0295(8) Uani 1 1 d . . .
H1A H 0.7893 -0.1009 0.4594 0.035 Uiso 1 1 calc R . .
C2 C 0.8391(2) -0.2231(2) 0.5079(3) 0.0348(9) Uani 1 1 d . . .
H2A H 0.8994 -0.2122 0.5045 0.042 Uiso 1 1 calc R . .
C3 C 0.8165(3) -0.3034(3) 0.5390(3) 0.0392(9) Uani 1 1 d . . .
H3A H 0.8611 -0.3490 0.5575 0.047 Uiso 1 1 calc R . .
C4 C 0.7267(2) -0.3191(2) 0.5438(2) 0.0319(8) Uani 1 1 d . . .
C5 C 0.6981(3) -0.4017(2) 0.5752(3) 0.0396(9) Uani 1 1 d . . .
C6 C 0.6115(3) -0.4106(2) 0.5711(3) 0.0359(9) Uani 1 1 d . . .
H6A H 0.5938 -0.4662 0.5870 0.043 Uiso 1 1 calc R . .
C7 C 0.5485(2) -0.3401(2) 0.5443(2) 0.0299(8) Uani 1 1 d . . .
H7A H 0.4892 -0.3494 0.5432 0.036 Uiso 1 1 calc R . .
C8 C 0.5700(2) -0.2579(2) 0.5195(2) 0.0236(7) Uani 1 1 d . . .
C9 C 0.6637(2) -0.2479(2) 0.5156(2) 0.0259(7) Uani 1 1 d . . .
C10 C 0.7384(3) -0.5359(3) 0.6533(3) 0.0496(11) Uani 1 1 d . . .
H10A H 0.6725 -0.5381 0.6770 0.060 Uiso 1 1 calc R . .
C11 C 0.8065(3) -0.6089(3) 0.6762(3) 0.0511(12) Uani 1 1 d . . .
C12 C 0.7906(3) -0.6861(3) 0.7278(3) 0.0506(11) Uani 1 1 d . . .
C13 C 0.8770(4) -0.7427(3) 0.7292(4) 0.0591(13) Uani 1 1 d . . .
H13A H 0.8797 -0.7994 0.7612 0.071 Uiso 1 1 calc R . .
C14 C 0.9537(4) -0.7093(3) 0.6819(4) 0.0733(17) Uani 1 1 d . . .
H14 H 1.0167 -0.7389 0.6768 0.088 Uiso 1 1 calc R . .
C15 C 0.6959(4) -0.7086(4) 0.7805(4) 0.0761(17) Uani 1 1 d . . .
H15A H 0.6460 -0.6604 0.7706 0.114 Uiso 1 1 calc R . .
H15B H 0.6923 -0.7198 0.8418 0.114 Uiso 1 1 calc R . .
H15C H 0.6872 -0.7603 0.7639 0.114 Uiso 1 1 calc R . .
C16 C 0.8347(3) 0.2084(2) 0.2322(2) 0.0294(8) Uani 1 1 d . . .
H16A H 0.8057 0.2621 0.2520 0.035 Uiso 1 1 calc R . .
C17 C 0.9159(3) 0.2066(3) 0.1602(3) 0.0364(9) Uani 1 1 d . . .
H17A H 0.9390 0.2585 0.1306 0.044 Uiso 1 1 calc R . .
C18 C 0.9616(3) 0.1293(2) 0.1330(2) 0.0330(8) Uani 1 1 d . . .
H18A H 1.0171 0.1272 0.0848 0.040 Uiso 1 1 calc R . .
C19 C 0.9262(2) 0.0533(2) 0.1767(2) 0.0262(7) Uani 1 1 d . . .
C20 C 0.9710(2) -0.0301(2) 0.1537(2) 0.0277(8) Uani 1 1 d . . .
C21 C 0.9296(2) -0.0999(2) 0.2011(2) 0.0310(8) Uani 1 1 d . . .
H21A H 0.9597 -0.1558 0.1875 0.037 Uiso 1 1 calc R . .
C22 C 0.8450(2) -0.0919(2) 0.2686(2) 0.0268(7) Uani 1 1 d . . .
H22A H 0.8197 -0.1424 0.2998 0.032 Uiso 1 1 calc R . .
C23 C 0.7973(2) -0.0122(2) 0.2910(2) 0.0229(7) Uani 1 1 d . . .
C24 C 0.8407(2) 0.0617(2) 0.2462(2) 0.0218(7) Uani 1 1 d . . .
C25 C 1.0970(3) -0.1038(3) 0.0559(2) 0.0402(10) Uani 1 1 d . . .
H25A H 1.0668 -0.1530 0.0801 0.048 Uiso 1 1 calc R . .
C26 C 1.1862(3) -0.1128(3) -0.0121(2) 0.0387(9) Uani 1 1 d . . .
C27 C 1.2416(3) -0.1879(3) -0.0381(3) 0.0470(11) Uani 1 1 d . . .
C28 C 1.3239(3) -0.1717(4) -0.1058(3) 0.0542(12) Uani 1 1 d . . .
H28A H 1.3708 -0.2162 -0.1316 0.065 Uiso 1 1 calc R . .
C29 C 1.3299(3) -0.0868(4) -0.1309(3) 0.0522(12) Uani 1 1 d . . .
H29 H 1.3807 -0.0652 -0.1760 0.063 Uiso 1 1 calc R . .
C30 C 1.2181(4) -0.2780(3) -0.0016(3) 0.0657(14) Uani 1 1 d . . .
H30A H 1.1576 -0.2744 0.0445 0.098 Uiso 1 1 calc R . .
H30B H 1.2684 -0.3135 0.0218 0.098 Uiso 1 1 calc R . .
H30C H 1.2130 -0.3044 -0.0474 0.098 Uiso 1 1 calc R . .
C31 C 0.6024(3) 0.3259(2) 0.2710(2) 0.0331(8) Uani 1 1 d . . .
H31A H 0.6563 0.3387 0.2801 0.040 Uiso 1 1 calc R . .
C32 C 0.5495(3) 0.3909(2) 0.2267(3) 0.0376(9) Uani 1 1 d . . .
H32A H 0.5687 0.4457 0.2047 0.045 Uiso 1 1 calc R . .
C33 C 0.4702(3) 0.3750(2) 0.2154(2) 0.0357(9) Uani 1 1 d . A .
H33A H 0.4328 0.4192 0.1868 0.043 Uiso 1 1 calc R . .
C34 C 0.4440(2) 0.2928(2) 0.2462(2) 0.0281(8) Uani 1 1 d . . .
C35 C 0.3618(2) 0.2707(2) 0.2378(2) 0.0317(8) Uani 1 1 d . A .
C36 C 0.3444(2) 0.1877(2) 0.2669(2) 0.0317(8) Uani 1 1 d . . .
H36A H 0.2901 0.1727 0.2607 0.038 Uiso 1 1 calc R A .
C37 C 0.4045(2) 0.1243(2) 0.3057(2) 0.0262(7) Uani 1 1 d . A .
H37A H 0.3904 0.0674 0.3244 0.031 Uiso 1 1 calc R . .
C38 C 0.4840(2) 0.1428(2) 0.3175(2) 0.0227(7) Uani 1 1 d . . .
C39 C 0.5032(2) 0.2291(2) 0.2876(2) 0.0241(7) Uani 1 1 d . A .
C46 C 0.3343(3) -0.0596(3) 0.2517(2) 0.0397(9) Uani 1 1 d . . .
H46A H 0.3204 -0.0710 0.3127 0.048 Uiso 1 1 calc R . .
C47 C 0.2602(3) -0.0381(3) 0.2163(3) 0.0505(11) Uani 1 1 d . . .
H47A H 0.1967 -0.0319 0.2529 0.061 Uiso 1 1 calc R . .
C48 C 0.2772(4) -0.0258(5) 0.1306(3) 0.095(2) Uani 1 1 d . . .
H48A H 0.2265 -0.0104 0.1057 0.114 Uiso 1 1 calc R . .
C49 C 0.3698(5) -0.0359(8) 0.0800(4) 0.164(5) Uani 1 1 d . . .
H49A H 0.3828 -0.0294 0.0192 0.197 Uiso 1 1 calc R . .
C50 C 0.4449(4) -0.0552(8) 0.1144(3) 0.150(5) Uani 1 1 d . . .
H50A H 0.5084 -0.0615 0.0776 0.179 Uiso 1 1 calc R . .
C51 C 0.4270(3) -0.0652(4) 0.2023(2) 0.0527(13) Uani 1 1 d . . .
C52 C 0.5051(3) -0.0893(3) 0.2429(2) 0.0379(9) Uani 1 1 d . . .
C53 C 0.5933(3) -0.1321(4) 0.1993(3) 0.0547(13) Uani 1 1 d . . .
H53A H 0.6042 -0.1377 0.1409 0.066 Uiso 1 1 calc R . .
C54 C 0.6659(3) -0.1671(3) 0.2362(3) 0.0408(10) Uani 1 1 d . . .
C55 C 0.7544(3) -0.2193(3) 0.1854(3) 0.0560(14) Uani 1 1 d . . .
C56 C 0.7827(4) -0.2055(3) 0.0954(4) 0.077(2) Uani 1 1 d . . .
H56A H 0.7443 -0.1642 0.0653 0.093 Uiso 1 1 calc R . .
C57 C 0.8667(6) -0.2518(4) 0.0499(5) 0.121(4) Uani 1 1 d . . .
H57A H 0.8860 -0.2422 -0.0114 0.146 Uiso 1 1 calc R . .
C58 C 0.9209(5) -0.3107(4) 0.0929(5) 0.108(3) Uani 1 1 d U . .
H58A H 0.9784 -0.3418 0.0608 0.130 Uiso 1 1 calc R . .
C59 C 0.8952(4) -0.3275(4) 0.1832(5) 0.095(3) Uani 1 1 d . . .
H59A H 0.9338 -0.3694 0.2126 0.115 Uiso 1 1 calc R . .
C60 C 0.8098(3) -0.2795(3) 0.2288(4) 0.0681(17) Uani 1 1 d . . .
H60A H 0.7904 -0.2889 0.2900 0.082 Uiso 1 1 calc R . .
C61 C 0.7241(3) 0.4212(3) 0.4019(3) 0.0400(9) Uani 1 1 d . . .
H61A H 0.6677 0.4114 0.3950 0.048 Uiso 1 1 calc R . .
C62 C 0.7442(3) 0.5042(3) 0.3821(3) 0.0461(10) Uani 1 1 d . . .
H62A H 0.7016 0.5506 0.3620 0.055 Uiso 1 1 calc R . .
C63 C 0.8248(4) 0.5196(3) 0.3913(4) 0.0691(16) Uani 1 1 d . . .
H63A H 0.8387 0.5766 0.3776 0.083 Uiso 1 1 calc R . .
C64 C 0.8853(5) 0.4526(4) 0.4204(7) 0.125(4) Uani 1 1 d . . .
H64A H 0.9415 0.4629 0.4273 0.150 Uiso 1 1 calc R . .
C65 C 0.8653(4) 0.3700(3) 0.4399(6) 0.107(3) Uani 1 1 d . . .
H65A H 0.9085 0.3239 0.4597 0.128 Uiso 1 1 calc R . .
C66 C 0.7843(3) 0.3525(2) 0.4313(3) 0.0389(9) Uani 1 1 d . . .
C67 C 0.7635(2) 0.2623(2) 0.4499(2) 0.0299(8) Uani 1 1 d . . .
C68 C 0.8124(3) 0.1976(2) 0.4976(3) 0.0359(9) Uani 1 1 d . . .
H68A H 0.8542 0.2147 0.5204 0.043 Uiso 1 1 calc R . .
C69 C 0.8059(2) 0.1105(2) 0.5149(2) 0.0262(7) Uani 1 1 d . . .
C70 C 0.8658(2) 0.0477(2) 0.5648(2) 0.0270(7) Uani 1 1 d . . .
C71 C 0.9383(2) 0.0710(2) 0.5857(2) 0.0324(8) Uani 1 1 d . . .
H71A H 0.9500 0.1288 0.5689 0.039 Uiso 1 1 calc R . .
C72 C 0.9929(3) 0.0104(3) 0.6306(3) 0.0376(9) Uani 1 1 d . . .
H72A H 1.0419 0.0270 0.6444 0.045 Uiso 1 1 calc R . .
C73 C 0.9772(3) -0.0732(3) 0.6553(2) 0.0367(9) Uani 1 1 d . . .
H73A H 1.0153 -0.1144 0.6856 0.044 Uiso 1 1 calc R . .
C74 C 0.9051(3) -0.0973(3) 0.6358(2) 0.0358(9) Uani 1 1 d . . .
H74A H 0.8935 -0.1550 0.6532 0.043 Uiso 1 1 calc R . .
C75 C 0.8501(2) -0.0370(2) 0.5910(2) 0.0308(8) Uani 1 1 d . . .
H75A H 0.8009 -0.0540 0.5781 0.037 Uiso 1 1 calc R . .
S3 S 0.20809(14) 0.45874(19) 0.07071(16) 0.0693(11) Uani 0.673(7) 1 d PDU A 1
C40 C 0.2181(14) 0.3326(9) 0.2090(11) 0.032(3) Uani 0.673(7) 1 d PDU A 1
H40A H 0.1914 0.2892 0.2533 0.038 Uiso 0.673(7) 1 calc PR A 1
C41 C 0.1570(6) 0.3907(5) 0.1625(7) 0.035(2) Uani 0.673(7) 1 d PDU A 1
C42 C 0.0561(4) 0.3879(4) 0.1735(3) 0.0164(12) Uani 0.673(7) 1 d PDU A 1
C43 C 0.0267(5) 0.4563(6) 0.1131(7) 0.052(3) Uani 0.673(7) 1 d PDU A 1
H43 H -0.0376 0.4746 0.1134 0.063 Uiso 0.673(7) 1 calc PR A 1
C44 C 0.1007(5) 0.4938(5) 0.0540(5) 0.060(2) Uani 0.673(7) 1 d PDU A 1
H44 H 0.0918 0.5366 0.0068 0.072 Uiso 0.673(7) 1 calc PR A 1
C45 C -0.0003(6) 0.3504(6) 0.2535(6) 0.065(2) Uani 0.673(7) 1 d PDU A 1
H45A H 0.0405 0.3075 0.2830 0.097 Uiso 0.673(7) 1 calc PR A 1
H45B H -0.0460 0.3223 0.2436 0.097 Uiso 0.673(7) 1 calc PR A 1
H45C H -0.0345 0.3955 0.2893 0.097 Uiso 0.673(7) 1 calc PR A 1
S3' S 0.2084(5) 0.5053(5) 0.1181(6) 0.111(3) Uani 0.327(7) 1 d PDU A 2
C40' C 0.220(3) 0.345(2) 0.220(3) 0.032(3) Uani 0.327(7) 1 d PDU A 2
H40B H 0.1883 0.3112 0.2712 0.038 Uiso 0.327(7) 1 calc PR A 2
C41' C 0.1664(13) 0.4089(11) 0.1691(16) 0.035(2) Uani 0.327(7) 1 d PDU A 2
C42' C 0.0717(8) 0.4113(8) 0.1772(8) 0.0164(12) Uani 0.327(7) 1 d PDU A 2
C43' C 0.0447(8) 0.4813(10) 0.1103(13) 0.033(4) Uani 0.327(7) 1 d PDU A 2
H43' H -0.0085 0.4864 0.0902 0.040 Uiso 0.327(7) 1 calc PR A 2
C44' C 0.1079(11) 0.5365(10) 0.0827(13) 0.076(6) Uani 0.327(7) 1 d PDU A 2
H44' H 0.0979 0.5895 0.0460 0.091 Uiso 0.327(7) 1 calc PR A 2
C45' C 0.0262(13) 0.3384(10) 0.2058(15) 0.084(6) Uani 0.327(7) 1 d PDU A 2
H45D H 0.0575 0.2957 0.2439 0.126 Uiso 0.327(7) 1 calc PR A 2
H45E H 0.0300 0.3130 0.1560 0.126 Uiso 0.327(7) 1 calc PR A 2
H45F H -0.0405 0.3559 0.2374 0.126 Uiso 0.327(7) 1 calc PR A 2
N7 N 0.7975(3) 0.4236(3) 0.1561(3) 0.0767(14) Uani 1 1 d . . .
C76 C 0.7608(4) 0.4913(4) 0.1503(4) 0.0734(17) Uani 1 1 d . . .
C77 C 0.7105(7) 0.5804(4) 0.1425(8) 0.153(4) Uani 1 1 d . . .
H77A H 0.7270 0.6069 0.0817 0.229 Uiso 1 1 calc R . .
H77B H 0.7290 0.6133 0.1758 0.229 Uiso 1 1 calc R . .
H77C H 0.6419 0.5808 0.1648 0.229 Uiso 1 1 calc R . .
N8 N 0.5264(5) 0.5754(5) 0.3306(8) 0.179(5) Uani 1 1 d . . .
C78 C 0.4915(4) 0.6408(3) 0.3438(4) 0.0685(15) Uani 1 1 d . . .
C79 C 0.4459(4) 0.7211(3) 0.3653(3) 0.0664(14) Uani 1 1 d . . .
H79A H 0.4483 0.7631 0.3125 0.100 Uiso 1 1 calc R . .
H79B H 0.4775 0.7391 0.3999 0.100 Uiso 1 1 calc R . .
H79C H 0.3796 0.7182 0.3986 0.100 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O5 2.335(2) . ?
Tb1 O4 2.346(2) . ?
Tb1 O8 2.350(2) . ?
Tb1 O1 2.381(2) . ?
Tb1 O8 2.391(2) 2_656 ?
Tb1 O3 2.408(2) . ?
Tb1 O2 2.418(2) . ?
Tb1 N1 2.542(3) . ?
Tb1 Tb2 3.5889(3) . ?
Tb1 Tb1 3.8420(3) 2_656 ?
Tb1 Tb2 3.9008(3) 2_656 ?
Tb2 O6 2.311(2) . ?
Tb2 O8 2.347(2) 2_656 ?
Tb2 O7 2.348(2) . ?
Tb2 O3 2.359(2) . ?
Tb2 O2 2.371(2) . ?
Tb2 O1 2.465(2) 2_656 ?
Tb2 N5 2.530(3) . ?
Tb2 N3 2.573(3) . ?
Tb2 Tb1 3.9008(3) 2_656 ?
S1 C14 1.711(5) . ?
S1 C11 1.728(5) . ?
S2 C29 1.709(4) . ?
S2 C26 1.724(4) . ?
O1 C8 1.345(4) . ?
O1 Tb2 2.465(2) 2_656 ?
O2 C23 1.329(4) . ?
O3 C38 1.322(4) . ?
O4 C52 1.269(4) . ?
O5 C54 1.269(5) . ?
O6 C67 1.281(4) . ?
O7 C69 1.272(4) . ?
O8 Tb2 2.347(2) 2_656 ?
O8 Tb1 2.391(2) 2_656 ?
O8 H8 1.0000 . ?
N1 C1 1.327(4) . ?
N1 C9 1.364(4) . ?
N2 C10 1.273(6) . ?
N2 C5 1.414(5) . ?
N3 C16 1.329(4) . ?
N3 C24 1.367(4) . ?
N4 C25 1.266(5) . ?
N4 C20 1.424(4) . ?
N5 C31 1.326(5) . ?
N5 C39 1.373(4) . ?
N6 C40' 1.23(5) . ?
N6 C40 1.30(2) . ?
N6 C35 1.410(4) . ?
C1 C2 1.401(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.359(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.411(5) . ?
C3 H3A 0.9500 . ?
C4 C9 1.418(5) . ?
C4 C5 1.429(5) . ?
C5 C6 1.376(5) . ?
C6 C7 1.402(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.377(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.442(5) . ?
C10 C11 1.451(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.369(6) . ?
C12 C13 1.419(6) . ?
C12 C15 1.491(7) . ?
C13 C14 1.324(7) . ?
C13 H13A 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.405(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.369(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.403(5) . ?
C18 H18A 0.9500 . ?
C19 C24 1.424(4) . ?
C19 C20 1.429(5) . ?
C20 C21 1.373(5) . ?
C21 C22 1.398(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.383(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.431(5) . ?
C25 C26 1.448(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.370(6) . ?
C27 C28 1.408(6) . ?
C27 C30 1.520(7) . ?
C28 C29 1.353(7) . ?
C28 H28A 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.398(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.361(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.407(5) . ?
C33 H33A 0.9500 . ?
C34 C39 1.420(5) . ?
C34 C35 1.426(5) . ?
C35 C36 1.372(5) . ?
C36 C37 1.403(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.385(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.431(5) . ?
C46 C51 1.366(6) . ?
C46 C47 1.377(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.339(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.370(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.382(8) . ?
C49 H49A 0.9500 . ?
C50 C51 1.377(7) . ?
C50 H50A 0.9500 . ?
C51 C52 1.487(6) . ?
C52 C53 1.394(6) . ?
C53 C54 1.385(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.504(5) . ?
C55 C60 1.375(8) . ?
C55 C56 1.395(8) . ?
C56 C57 1.387(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.351(12) . ?
C57 H57A 0.9500 . ?
C58 C59 1.403(11) . ?
C58 H58A 0.9500 . ?
C59 C60 1.412(7) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C66 1.377(6) . ?
C61 C62 1.383(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.361(7) . ?
C62 H62A 0.9500 . ?
C63 C64 1.361(8) . ?
C63 H63A 0.9500 . ?
C64 C65 1.377(7) . ?
C64 H64A 0.9500 . ?
C65 C66 1.376(6) . ?
C65 H65A 0.9500 . ?
C66 C67 1.500(5) . ?
C67 C68 1.393(5) . ?
C68 C69 1.389(5) . ?
C68 H68A 0.9500 . ?
C69 C70 1.500(5) . ?
C70 C75 1.387(5) . ?
C70 C71 1.402(5) . ?
C71 C72 1.387(5) . ?
C71 H71A 0.9500 . ?
C72 C73 1.370(6) . ?
C72 H72A 0.9500 . ?
C73 C74 1.388(5) . ?
C73 H73A 0.9500 . ?
C74 C75 1.386(5) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
S3 C44 1.690(7) . ?
S3 C41 1.734(8) . ?
C40 C41 1.448(10) . ?
C40 H40A 0.9500 . ?
C41 C42 1.488(8) . ?
C42 C45 1.414(8) . ?
C42 C43 1.419(9) . ?
C43 C44 1.382(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
S3' C44' 1.741(12) . ?
S3' C41' 1.747(13) . ?
C40' C41' 1.456(18) . ?
C40' H40B 0.9500 . ?
C41' C42' 1.388(14) . ?
C42' C45' 1.409(10) . ?
C42' C43' 1.491(16) . ?
C43' C44' 1.355(13) . ?
C43' H43' 0.9500 . ?
C44' H44' 0.9500 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
N7 C76 1.105(7) . ?
C76 C77 1.463(9) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N8 C78 1.099(7) . ?
C78 C79 1.380(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Tb1 O4 70.76(8) . . ?
O5 Tb1 O8 142.44(8) . . ?
O4 Tb1 O8 78.91(8) . . ?
O5 Tb1 O1 86.03(8) . . ?
O4 Tb1 O1 87.54(8) . . ?
O8 Tb1 O1 70.76(7) . . ?
O5 Tb1 O8 144.55(8) . 2_656 ?
O4 Tb1 O8 142.15(7) . 2_656 ?
O8 Tb1 O8 71.72(8) . 2_656 ?
O1 Tb1 O8 104.22(7) . 2_656 ?
O5 Tb1 O3 117.75(8) . . ?
O4 Tb1 O3 80.41(8) . . ?
O8 Tb1 O3 76.98(7) . . ?
O1 Tb1 O3 147.18(7) . . ?
O8 Tb1 O3 70.26(7) 2_656 . ?
O5 Tb1 O2 82.57(8) . . ?
O4 Tb1 O2 120.78(8) . . ?
O8 Tb1 O2 133.19(7) . . ?
O1 Tb1 O2 143.18(7) . . ?
O8 Tb1 O2 68.84(7) 2_656 . ?
O3 Tb1 O2 66.79(7) . . ?
O5 Tb1 N1 75.18(9) . . ?
O4 Tb1 N1 138.34(9) . . ?
O8 Tb1 N1 118.44(8) . . ?
O1 Tb1 N1 66.62(8) . . ?
O8 Tb1 N1 78.07(8) 2_656 . ?
O3 Tb1 N1 138.04(8) . . ?
O2 Tb1 N1 76.62(8) . . ?
O5 Tb1 Tb2 121.95(6) . . ?
O4 Tb1 Tb2 120.41(6) . . ?
O8 Tb1 Tb2 92.25(5) . . ?
O1 Tb1 Tb2 144.52(5) . . ?
O8 Tb1 Tb2 40.31(5) 2_656 . ?
O3 Tb1 Tb2 40.66(5) . . ?
O2 Tb1 Tb2 40.97(5) . . ?
N1 Tb1 Tb2 97.69(6) . . ?
O5 Tb1 Tb1 172.61(6) . 2_656 ?
O4 Tb1 Tb1 111.94(6) . 2_656 ?
O8 Tb1 Tb1 36.22(5) . 2_656 ?
O1 Tb1 Tb1 87.21(5) . 2_656 ?
O8 Tb1 Tb1 35.50(5) 2_656 2_656 ?
O3 Tb1 Tb1 69.64(5) . 2_656 ?
O2 Tb1 Tb1 101.18(5) . 2_656 ?
N1 Tb1 Tb1 99.36(6) . 2_656 ?
Tb2 Tb1 Tb1 63.221(6) . 2_656 ?
O5 Tb1 Tb2 119.33(6) . 2_656 ?
O4 Tb1 Tb2 84.39(6) . 2_656 ?
O8 Tb1 Tb2 33.83(5) . 2_656 ?
O1 Tb1 Tb2 37.14(5) . 2_656 ?
O8 Tb1 Tb2 84.25(5) 2_656 2_656 ?
O3 Tb1 Tb2 110.81(5) . 2_656 ?
O2 Tb1 Tb2 152.34(5) . 2_656 ?
N1 Tb1 Tb2 92.12(6) . 2_656 ?
Tb2 Tb1 Tb2 118.444(6) . 2_656 ?
Tb1 Tb1 Tb2 55.222(5) 2_656 2_656 ?
O6 Tb2 O8 131.87(8) . 2_656 ?
O6 Tb2 O7 73.65(8) . . ?
O8 Tb2 O7 74.74(7) 2_656 . ?
O6 Tb2 O3 145.24(8) . . ?
O8 Tb2 O3 71.84(7) 2_656 . ?
O7 Tb2 O3 140.90(8) . . ?
O6 Tb2 O2 137.56(8) . . ?
O8 Tb2 O2 70.34(7) 2_656 . ?
O7 Tb2 O2 81.80(8) . . ?
O3 Tb2 O2 68.32(7) . . ?
O6 Tb2 O1 87.41(8) . 2_656 ?
O8 Tb2 O1 69.33(7) 2_656 2_656 ?
O7 Tb2 O1 108.25(8) . 2_656 ?
O3 Tb2 O1 78.19(7) . 2_656 ?
O2 Tb2 O1 133.66(7) . 2_656 ?
O6 Tb2 N5 79.63(8) . . ?
O8 Tb2 N5 131.45(8) 2_656 . ?
O7 Tb2 N5 151.97(8) . . ?
O3 Tb2 N5 66.63(8) . . ?
O2 Tb2 N5 113.90(8) . . ?
O1 Tb2 N5 78.41(8) 2_656 . ?
O6 Tb2 N3 78.64(9) . . ?
O8 Tb2 N3 134.29(8) 2_656 . ?
O7 Tb2 N3 86.89(8) . . ?
O3 Tb2 N3 102.25(8) . . ?
O2 Tb2 N3 65.76(8) . . ?
O1 Tb2 N3 155.76(8) 2_656 . ?
N5 Tb2 N3 79.63(9) . . ?
O6 Tb2 Tb1 172.18(6) . . ?
O8 Tb2 Tb1 41.21(5) 2_656 . ?
O7 Tb2 Tb1 99.23(6) . . ?
O3 Tb2 Tb1 41.68(5) . . ?
O2 Tb2 Tb1 41.95(5) . . ?
O1 Tb2 Tb1 91.88(5) 2_656 . ?
N5 Tb2 Tb1 107.87(6) . . ?
N3 Tb2 Tb1 104.56(6) . . ?
O6 Tb2 Tb1 114.93(6) . 2_656 ?
O8 Tb2 Tb1 33.87(5) 2_656 2_656 ?
O7 Tb2 Tb1 93.74(6) . 2_656 ?
O3 Tb2 Tb1 68.78(5) . 2_656 ?
O2 Tb2 Tb1 100.50(5) . 2_656 ?
O1 Tb2 Tb1 35.66(5) 2_656 2_656 ?
N5 Tb2 Tb1 105.22(6) . 2_656 ?
N3 Tb2 Tb1 166.04(6) . 2_656 ?
Tb1 Tb2 Tb1 61.558(6) . 2_656 ?
C14 S1 C11 91.1(2) . . ?
C29 S2 C26 91.3(2) . . ?
C8 O1 Tb1 117.94(19) . . ?
C8 O1 Tb2 126.98(19) . 2_656 ?
Tb1 O1 Tb2 107.20(8) . 2_656 ?
C23 O2 Tb2 122.7(2) . . ?
C23 O2 Tb1 136.8(2) . . ?
Tb2 O2 Tb1 97.08(7) . . ?
C38 O3 Tb2 119.6(2) . . ?
C38 O3 Tb1 141.3(2) . . ?
Tb2 O3 Tb1 97.66(7) . . ?
C52 O4 Tb1 135.6(2) . . ?
C54 O5 Tb1 134.3(3) . . ?
C67 O6 Tb2 135.9(2) . . ?
C69 O7 Tb2 135.8(2) . . ?
Tb2 O8 Tb1 112.29(8) 2_656 . ?
Tb2 O8 Tb1 98.48(7) 2_656 2_656 ?
Tb1 O8 Tb1 108.28(8) . 2_656 ?
Tb2 O8 H8 112.3 2_656 . ?
Tb1 O8 H8 112.3 . . ?
Tb1 O8 H8 112.3 2_656 . ?
C1 N1 C9 117.9(3) . . ?
C1 N1 Tb1 127.0(2) . . ?
C9 N1 Tb1 113.9(2) . . ?
C10 N2 C5 120.4(4) . . ?
C16 N3 C24 117.6(3) . . ?
C16 N3 Tb2 127.0(2) . . ?
C24 N3 Tb2 115.4(2) . . ?
C25 N4 C20 120.2(3) . . ?
C31 N5 C39 118.2(3) . . ?
C31 N5 Tb2 127.5(2) . . ?
C39 N5 Tb2 113.2(2) . . ?
C40' N6 C40 14(2) . . ?
C40' N6 C35 119.9(14) . . ?
C40 N6 C35 118.9(7) . . ?
N1 C1 C2 123.2(3) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C9 116.9(3) . . ?
C3 C4 C5 123.2(3) . . ?
C9 C4 C5 119.9(3) . . ?
C6 C5 N2 125.6(4) . . ?
C6 C5 C4 117.9(3) . . ?
N2 C5 C4 116.3(3) . . ?
C5 C6 C7 122.1(3) . . ?
C5 C6 H6A 118.9 . . ?
C7 C6 H6A 118.9 . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
O1 C8 C7 124.1(3) . . ?
O1 C8 C9 118.7(3) . . ?
C7 C8 C9 117.2(3) . . ?
N1 C9 C4 122.7(3) . . ?
N1 C9 C8 116.7(3) . . ?
C4 C9 C8 120.5(3) . . ?
N2 C10 C11 121.3(4) . . ?
N2 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C12 C11 C10 129.1(4) . . ?
C12 C11 S1 111.3(3) . . ?
C10 C11 S1 119.5(3) . . ?
C11 C12 C13 111.5(4) . . ?
C11 C12 C15 125.7(4) . . ?
C13 C12 C15 122.7(4) . . ?
C14 C13 C12 113.7(4) . . ?
C14 C13 H13A 123.1 . . ?
C12 C13 H13A 123.1 . . ?
C13 C14 S1 112.5(4) . . ?
C13 C14 H14 123.8 . . ?
S1 C14 H14 123.8 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 123.3(3) . . ?
N3 C16 H16A 118.3 . . ?
C17 C16 H16A 118.3 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C18 C19 C24 117.1(3) . . ?
C18 C19 C20 123.1(3) . . ?
C24 C19 C20 119.7(3) . . ?
C21 C20 N4 125.6(3) . . ?
C21 C20 C19 117.9(3) . . ?
N4 C20 C19 116.5(3) . . ?
C20 C21 C22 122.6(3) . . ?
C20 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
O2 C23 C22 123.4(3) . . ?
O2 C23 C24 118.9(3) . . ?
C22 C23 C24 117.6(3) . . ?
N3 C24 C19 122.8(3) . . ?
N3 C24 C23 116.7(3) . . ?
C19 C24 C23 120.5(3) . . ?
N4 C25 C26 123.1(4) . . ?
N4 C25 H25A 118.4 . . ?
C26 C25 H25A 118.4 . . ?
C27 C26 C25 127.2(4) . . ?
C27 C26 S2 111.9(3) . . ?
C25 C26 S2 120.9(3) . . ?
C26 C27 C28 111.4(4) . . ?
C26 C27 C30 125.5(4) . . ?
C28 C27 C30 123.1(4) . . ?
C29 C28 C27 113.9(4) . . ?
C29 C28 H28A 123.1 . . ?
C27 C28 H28A 123.1 . . ?
C28 C29 S2 111.6(3) . . ?
C28 C29 H29 124.2 . . ?
S2 C29 H29 124.2 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 123.2(4) . . ?
N5 C31 H31A 118.4 . . ?
C32 C31 H31A 118.4 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 C39 117.6(3) . . ?
C33 C34 C35 123.5(3) . . ?
C39 C34 C35 118.9(3) . . ?
C36 C35 N6 124.7(3) . . ?
C36 C35 C34 119.0(3) . . ?
N6 C35 C34 116.2(3) . . ?
C35 C36 C37 121.9(3) . . ?
C35 C36 H36A 119.0 . . ?
C37 C36 H36A 119.0 . . ?
C38 C37 C36 121.5(3) . . ?
C38 C37 H37A 119.3 . . ?
C36 C37 H37A 119.3 . . ?
O3 C38 C37 124.0(3) . . ?
O3 C38 C39 118.5(3) . . ?
C37 C38 C39 117.4(3) . . ?
N5 C39 C34 121.7(3) . . ?
N5 C39 C38 117.1(3) . . ?
C34 C39 C38 121.2(3) . . ?
C51 C46 C47 122.4(4) . . ?
C51 C46 H46A 118.8 . . ?
C47 C46 H46A 118.8 . . ?
C48 C47 C46 120.5(4) . . ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
C47 C48 C49 118.1(5) . . ?
C47 C48 H48A 121.0 . . ?
C49 C48 H48A 121.0 . . ?
C48 C49 C50 122.2(5) . . ?
C48 C49 H49A 118.9 . . ?
C50 C49 H49A 118.9 . . ?
C51 C50 C49 119.5(6) . . ?
C51 C50 H50A 120.2 . . ?
C49 C50 H50A 120.2 . . ?
C46 C51 C50 117.2(4) . . ?
C46 C51 C52 120.9(3) . . ?
C50 C51 C52 121.7(4) . . ?
O4 C52 C53 123.4(4) . . ?
O4 C52 C51 116.8(4) . . ?
C53 C52 C51 119.8(3) . . ?
C54 C53 C52 123.7(3) . . ?
C54 C53 H53A 118.1 . . ?
C52 C53 H53A 118.1 . . ?
O5 C54 C53 124.4(3) . . ?
O5 C54 C55 116.7(4) . . ?
C53 C54 C55 118.8(4) . . ?
C60 C55 C56 119.8(5) . . ?
C60 C55 C54 119.1(5) . . ?
C56 C55 C54 121.1(5) . . ?
C57 C56 C55 120.2(7) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C58 C57 C56 119.8(7) . . ?
C58 C57 H57A 120.1 . . ?
C56 C57 H57A 120.1 . . ?
C57 C58 C59 122.3(6) . . ?
C57 C58 H58A 118.9 . . ?
C59 C58 H58A 118.9 . . ?
C58 C59 C60 117.3(7) . . ?
C58 C59 H59A 121.3 . . ?
C60 C59 H59A 121.3 . . ?
C55 C60 C59 120.7(6) . . ?
C55 C60 H60A 119.6 . . ?
C59 C60 H60A 119.6 . . ?
C66 C61 C62 121.3(4) . . ?
C66 C61 H61A 119.3 . . ?
C62 C61 H61A 119.3 . . ?
C63 C62 C61 120.3(4) . . ?
C63 C62 H62A 119.9 . . ?
C61 C62 H62A 119.9 . . ?
C62 C63 C64 119.4(5) . . ?
C62 C63 H63A 120.3 . . ?
C64 C63 H63A 120.3 . . ?
C63 C64 C65 120.3(5) . . ?
C63 C64 H64A 119.8 . . ?
C65 C64 H64A 119.8 . . ?
C66 C65 C64 121.6(5) . . ?
C66 C65 H65A 119.2 . . ?
C64 C65 H65A 119.2 . . ?
C65 C66 C61 117.1(4) . . ?
C65 C66 C67 121.9(4) . . ?
C61 C66 C67 121.0(4) . . ?
O6 C67 C68 124.0(3) . . ?
O6 C67 C66 116.5(3) . . ?
C68 C67 C66 119.5(3) . . ?
C69 C68 C67 126.1(3) . . ?
C69 C68 H68A 116.9 . . ?
C67 C68 H68A 116.9 . . ?
O7 C69 C68 123.7(3) . . ?
O7 C69 C70 116.2(3) . . ?
C68 C69 C70 120.1(3) . . ?
C75 C70 C71 118.1(3) . . ?
C75 C70 C69 119.5(3) . . ?
C71 C70 C69 122.4(3) . . ?
C72 C71 C70 120.4(4) . . ?
C72 C71 H71A 119.8 . . ?
C70 C71 H71A 119.8 . . ?
C73 C72 C71 120.7(3) . . ?
C73 C72 H72A 119.6 . . ?
C71 C72 H72A 119.6 . . ?
C72 C73 C74 119.7(3) . . ?
C72 C73 H73A 120.2 . . ?
C74 C73 H73A 120.2 . . ?
C75 C74 C73 119.9(4) . . ?
C75 C74 H74A 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C74 C75 C70 121.2(3) . . ?
C74 C75 H75A 119.4 . . ?
C70 C75 H75A 119.4 . . ?
C44 S3 C41 89.6(3) . . ?
N6 C40 C41 124.2(15) . . ?
N6 C40 H40A 117.9 . . ?
C41 C40 H40A 117.9 . . ?
C40 C41 C42 127.0(10) . . ?
C40 C41 S3 118.6(10) . . ?
C42 C41 S3 113.3(4) . . ?
C45 C42 C43 128.0(6) . . ?
C45 C42 C41 119.4(6) . . ?
C43 C42 C41 106.7(4) . . ?
C44 C43 C42 113.4(5) . . ?
C44 C43 H43 123.3 . . ?
C42 C43 H43 123.3 . . ?
C43 C44 S3 115.9(4) . . ?
C43 C44 H44 122.1 . . ?
S3 C44 H44 122.1 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44' S3' C41' 87.4(5) . . ?
N6 C40' C41' 118(3) . . ?
N6 C40' H40B 120.9 . . ?
C41' C40' H40B 120.9 . . ?
C42' C41' C40' 124(2) . . ?
C42' C41' S3' 114.3(7) . . ?
C40' C41' S3' 119(2) . . ?
C41' C42' C45' 124.1(13) . . ?
C41' C42' C43' 108.1(7) . . ?
C45' C42' C43' 119.9(12) . . ?
C44' C43' C42' 109.2(7) . . ?
C44' C43' H43' 125.4 . . ?
C42' C43' H43' 125.4 . . ?
C43' C44' S3' 116.7(7) . . ?
C43' C44' H44' 121.7 . . ?
S3' C44' H44' 121.7 . . ?
C42' C45' H45D 109.5 . . ?
C42' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C42' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
N7 C76 C77 178.8(7) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N8 C78 C79 176.8(10) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Tb1 Tb2 O6 -108.8(4) . . . . ?
O4 Tb1 Tb2 O6 166.0(4) . . . . ?
O8 Tb1 Tb2 O6 87.5(4) . . . . ?
O1 Tb1 Tb2 O6 28.4(4) . . . . ?
O8 Tb1 Tb2 O6 29.7(4) 2_656 . . . ?
O3 Tb1 Tb2 O6 154.5(4) . . . . ?
O2 Tb1 Tb2 O6 -90.8(4) . . . . ?
N1 Tb1 Tb2 O6 -31.5(4) . . . . ?
Tb1 Tb1 Tb2 O6 65.1(4) 2_656 . . . ?
Tb2 Tb1 Tb2 O6 65.1(4) 2_656 . . . ?
O5 Tb1 Tb2 O8 -138.50(10) . . . 2_656 ?
O4 Tb1 Tb2 O8 136.34(10) . . . 2_656 ?
O8 Tb1 Tb2 O8 57.89(11) . . . 2_656 ?
O1 Tb1 Tb2 O8 -1.23(11) . . . 2_656 ?
O3 Tb1 Tb2 O8 124.84(11) . . . 2_656 ?
O2 Tb1 Tb2 O8 -120.42(11) . . . 2_656 ?
N1 Tb1 Tb2 O8 -61.20(10) . . . 2_656 ?
Tb1 Tb1 Tb2 O8 35.44(7) 2_656 . . 2_656 ?
Tb2 Tb1 Tb2 O8 35.44(7) 2_656 . . 2_656 ?
O5 Tb1 Tb2 O7 -84.68(9) . . . . ?
O4 Tb1 Tb2 O7 -169.84(9) . . . . ?
O8 Tb1 Tb2 O7 111.71(8) . . . . ?
O1 Tb1 Tb2 O7 52.59(10) . . . . ?
O8 Tb1 Tb2 O7 53.82(9) 2_656 . . . ?
O3 Tb1 Tb2 O7 178.66(10) . . . . ?
O2 Tb1 Tb2 O7 -66.60(10) . . . . ?
N1 Tb1 Tb2 O7 -7.38(8) . . . . ?
Tb1 Tb1 Tb2 O7 89.26(6) 2_656 . . . ?
Tb2 Tb1 Tb2 O7 89.26(6) 2_656 . . . ?
O5 Tb1 Tb2 O3 96.66(11) . . . . ?
O4 Tb1 Tb2 O3 11.50(10) . . . . ?
O8 Tb1 Tb2 O3 -66.95(9) . . . . ?
O1 Tb1 Tb2 O3 -126.07(11) . . . . ?
O8 Tb1 Tb2 O3 -124.84(11) 2_656 . . . ?
O2 Tb1 Tb2 O3 114.74(11) . . . . ?
N1 Tb1 Tb2 O3 173.96(10) . . . . ?
Tb1 Tb1 Tb2 O3 -89.40(8) 2_656 . . . ?
Tb2 Tb1 Tb2 O3 -89.40(8) 2_656 . . . ?
O5 Tb1 Tb2 O2 -18.07(11) . . . . ?
O4 Tb1 Tb2 O2 -103.24(10) . . . . ?
O8 Tb1 Tb2 O2 178.32(10) . . . . ?
O1 Tb1 Tb2 O2 119.20(12) . . . . ?
O8 Tb1 Tb2 O2 120.42(11) 2_656 . . . ?
O3 Tb1 Tb2 O2 -114.74(11) . . . . ?
N1 Tb1 Tb2 O2 59.22(10) . . . . ?
Tb1 Tb1 Tb2 O2 155.86(8) 2_656 . . . ?
Tb2 Tb1 Tb2 O2 155.86(8) 2_656 . . . ?
O5 Tb1 Tb2 O1 166.50(9) . . . 2_656 ?
O4 Tb1 Tb2 O1 81.33(8) . . . 2_656 ?
O8 Tb1 Tb2 O1 2.89(7) . . . 2_656 ?
O1 Tb1 Tb2 O1 -56.23(12) . . . 2_656 ?
O8 Tb1 Tb2 O1 -55.01(9) 2_656 . . 2_656 ?
O3 Tb1 Tb2 O1 69.83(9) . . . 2_656 ?
O2 Tb1 Tb2 O1 -175.43(10) . . . 2_656 ?
N1 Tb1 Tb2 O1 -116.21(8) . . . 2_656 ?
Tb1 Tb1 Tb2 O1 -19.57(5) 2_656 . . 2_656 ?
Tb2 Tb1 Tb2 O1 -19.57(5) 2_656 . . 2_656 ?
O5 Tb1 Tb2 N5 88.07(10) . . . . ?
O4 Tb1 Tb2 N5 2.90(9) . . . . ?
O8 Tb1 Tb2 N5 -75.54(8) . . . . ?
O1 Tb1 Tb2 N5 -134.66(11) . . . . ?
O8 Tb1 Tb2 N5 -133.43(10) 2_656 . . . ?
O3 Tb1 Tb2 N5 -8.60(10) . . . . ?
O2 Tb1 Tb2 N5 106.14(10) . . . . ?
N1 Tb1 Tb2 N5 165.36(9) . . . . ?
Tb1 Tb1 Tb2 N5 -97.99(6) 2_656 . . . ?
Tb2 Tb1 Tb2 N5 -97.99(6) 2_656 . . . ?
O5 Tb1 Tb2 N3 4.49(10) . . . . ?
O4 Tb1 Tb2 N3 -80.68(9) . . . . ?
O8 Tb1 Tb2 N3 -159.12(8) . . . . ?
O1 Tb1 Tb2 N3 141.75(10) . . . . ?
O8 Tb1 Tb2 N3 142.98(9) 2_656 . . . ?
O3 Tb1 Tb2 N3 -92.18(10) . . . . ?
O2 Tb1 Tb2 N3 22.56(10) . . . . ?
N1 Tb1 Tb2 N3 81.78(9) . . . . ?
Tb1 Tb1 Tb2 N3 178.42(6) 2_656 . . . ?
Tb2 Tb1 Tb2 N3 178.42(6) 2_656 . . . ?
O5 Tb1 Tb2 Tb1 -173.94(8) . . . 2_656 ?
O4 Tb1 Tb2 Tb1 100.90(7) . . . 2_656 ?
O8 Tb1 Tb2 Tb1 22.45(5) . . . 2_656 ?
O1 Tb1 Tb2 Tb1 -36.67(9) . . . 2_656 ?
O8 Tb1 Tb2 Tb1 -35.44(7) 2_656 . . 2_656 ?
O3 Tb1 Tb2 Tb1 89.40(8) . . . 2_656 ?
O2 Tb1 Tb2 Tb1 -155.86(8) . . . 2_656 ?
N1 Tb1 Tb2 Tb1 -96.64(6) . . . 2_656 ?
Tb2 Tb1 Tb2 Tb1 0.0 2_656 . . 2_656 ?
O5 Tb1 O1 C8 53.9(2) . . . . ?
O4 Tb1 O1 C8 124.8(2) . . . . ?
O8 Tb1 O1 C8 -156.1(2) . . . . ?
O8 Tb1 O1 C8 -91.7(2) 2_656 . . . ?
O3 Tb1 O1 C8 -167.18(19) . . . . ?
O2 Tb1 O1 C8 -18.1(3) . . . . ?
N1 Tb1 O1 C8 -21.7(2) . . . . ?
Tb2 Tb1 O1 C8 -90.8(2) . . . . ?
Tb1 Tb1 O1 C8 -123.1(2) 2_656 . . . ?
Tb2 Tb1 O1 C8 -151.3(3) 2_656 . . . ?
O5 Tb1 O1 Tb2 -154.82(10) . . . 2_656 ?
O4 Tb1 O1 Tb2 -83.95(9) . . . 2_656 ?
O8 Tb1 O1 Tb2 -4.84(7) . . . 2_656 ?
O8 Tb1 O1 Tb2 59.61(9) 2_656 . . 2_656 ?
O3 Tb1 O1 Tb2 -15.92(18) . . . 2_656 ?
O2 Tb1 O1 Tb2 133.18(10) . . . 2_656 ?
N1 Tb1 O1 Tb2 129.62(11) . . . 2_656 ?
Tb2 Tb1 O1 Tb2 60.43(12) . . . 2_656 ?
Tb1 Tb1 O1 Tb2 28.17(7) 2_656 . . 2_656 ?
O6 Tb2 O2 C23 -29.3(3) . . . . ?
O8 Tb2 O2 C23 -160.5(2) 2_656 . . . ?
O7 Tb2 O2 C23 -83.9(2) . . . . ?
O3 Tb2 O2 C23 121.8(2) . . . . ?
O1 Tb2 O2 C23 168.7(2) 2_656 . . . ?
N5 Tb2 O2 C23 71.8(2) . . . . ?
N3 Tb2 O2 C23 6.4(2) . . . . ?
Tb1 Tb2 O2 C23 162.4(3) . . . . ?
Tb1 Tb2 O2 C23 -176.2(2) 2_656 . . . ?
O6 Tb2 O2 Tb1 168.37(9) . . . . ?
O8 Tb2 O2 Tb1 37.10(7) 2_656 . . . ?
O7 Tb2 O2 Tb1 113.76(8) . . . . ?
O3 Tb2 O2 Tb1 -40.54(7) . . . . ?
O1 Tb2 O2 Tb1 6.32(13) 2_656 . . . ?
N5 Tb2 O2 Tb1 -90.52(9) . . . . ?
N3 Tb2 O2 Tb1 -155.97(11) . . . . ?
Tb1 Tb2 O2 Tb1 21.45(7) 2_656 . . . ?
O5 Tb1 O2 C23 6.5(3) . . . . ?
O4 Tb1 O2 C23 -55.9(3) . . . . ?
O8 Tb1 O2 C23 -160.4(3) . . . . ?
O1 Tb1 O2 C23 79.6(3) . . . . ?
O8 Tb1 O2 C23 165.1(3) 2_656 . . . ?
O3 Tb1 O2 C23 -118.1(3) . . . . ?
N1 Tb1 O2 C23 82.9(3) . . . . ?
Tb2 Tb1 O2 C23 -158.1(3) . . . . ?
Tb1 Tb1 O2 C23 -180.0(3) 2_656 . . . ?
Tb2 Tb1 O2 C23 151.1(2) 2_656 . . . ?
O5 Tb1 O2 Tb2 164.60(9) . . . . ?
O4 Tb1 O2 Tb2 102.28(9) . . . . ?
O8 Tb1 O2 Tb2 -2.31(13) . . . . ?
O1 Tb1 O2 Tb2 -122.29(11) . . . . ?
O8 Tb1 O2 Tb2 -36.74(7) 2_656 . . . ?
O3 Tb1 O2 Tb2 40.08(7) . . . . ?
N1 Tb1 O2 Tb2 -118.93(9) . . . . ?
Tb1 Tb1 O2 Tb2 -21.85(7) 2_656 . . . ?
Tb2 Tb1 O2 Tb2 -50.76(15) 2_656 . . . ?
O6 Tb2 O3 C38 -4.6(3) . . . . ?
O8 Tb2 O3 C38 134.8(2) 2_656 . . . ?
O7 Tb2 O3 C38 167.36(19) . . . . ?
O2 Tb2 O3 C38 -149.7(2) . . . . ?
O1 Tb2 O3 C38 62.9(2) 2_656 . . . ?
N5 Tb2 O3 C38 -19.5(2) . . . . ?
N3 Tb2 O3 C38 -92.3(2) . . . . ?
Tb1 Tb2 O3 C38 169.5(2) . . . . ?
Tb1 Tb2 O3 C38 98.9(2) 2_656 . . . ?
O6 Tb2 O3 Tb1 -174.10(10) . . . . ?
O8 Tb2 O3 Tb1 -34.69(7) 2_656 . . . ?
O7 Tb2 O3 Tb1 -2.10(15) . . . . ?
O2 Tb2 O3 Tb1 40.80(7) . . . . ?
O1 Tb2 O3 Tb1 -106.57(8) 2_656 . . . ?
N5 Tb2 O3 Tb1 171.08(10) . . . . ?
N3 Tb2 O3 Tb1 98.22(8) . . . . ?
Tb1 Tb2 O3 Tb1 -70.59(5) 2_656 . . . ?
O5 Tb1 O3 C38 87.0(3) . . . . ?
O4 Tb1 O3 C38 24.8(3) . . . . ?
O8 Tb1 O3 C38 -55.9(3) . . . . ?
O1 Tb1 O3 C38 -45.2(4) . . . . ?
O8 Tb1 O3 C38 -130.9(3) 2_656 . . . ?
O2 Tb1 O3 C38 154.4(3) . . . . ?
N1 Tb1 O3 C38 -174.2(3) . . . . ?
Tb2 Tb1 O3 C38 -165.3(3) . . . . ?
Tb1 Tb1 O3 C38 -93.1(3) 2_656 . . . ?
Tb2 Tb1 O3 C38 -55.4(3) 2_656 . . . ?
O5 Tb1 O3 Tb2 -107.77(9) . . . . ?
O4 Tb1 O3 Tb2 -169.96(9) . . . . ?
O8 Tb1 O3 Tb2 109.32(8) . . . . ?
O1 Tb1 O3 Tb2 120.05(12) . . . . ?
O8 Tb1 O3 Tb2 34.34(7) 2_656 . . . ?
O2 Tb1 O3 Tb2 -40.38(7) . . . . ?
N1 Tb1 O3 Tb2 -8.97(15) . . . . ?
Tb1 Tb1 O3 Tb2 72.21(6) 2_656 . . . ?
Tb2 Tb1 O3 Tb2 109.85(6) 2_656 . . . ?
O5 Tb1 O4 C52 -25.8(3) . . . . ?
O8 Tb1 O4 C52 176.7(4) . . . . ?
O1 Tb1 O4 C52 -112.4(4) . . . . ?
O8 Tb1 O4 C52 137.4(3) 2_656 . . . ?
O3 Tb1 O4 C52 98.2(4) . . . . ?
O2 Tb1 O4 C52 42.7(4) . . . . ?
N1 Tb1 O4 C52 -62.7(4) . . . . ?
Tb2 Tb1 O4 C52 90.6(4) . . . . ?
Tb1 Tb1 O4 C52 161.6(3) 2_656 . . . ?
Tb2 Tb1 O4 C52 -149.5(4) 2_656 . . . ?
O4 Tb1 O5 C54 29.3(3) . . . . ?
O8 Tb1 O5 C54 67.3(4) . . . . ?
O1 Tb1 O5 C54 118.1(3) . . . . ?
O8 Tb1 O5 C54 -132.8(3) 2_656 . . . ?
O3 Tb1 O5 C54 -38.2(3) . . . . ?
O2 Tb1 O5 C54 -97.0(3) . . . . ?
N1 Tb1 O5 C54 -175.0(3) . . . . ?
Tb2 Tb1 O5 C54 -85.2(3) . . . . ?
Tb1 Tb1 O5 C54 142.0(4) 2_656 . . . ?
Tb2 Tb1 O5 C54 101.0(3) 2_656 . . . ?
O8 Tb2 O6 C67 60.5(3) 2_656 . . . ?
O7 Tb2 O6 C67 9.6(3) . . . . ?
O3 Tb2 O6 C67 -175.7(3) . . . . ?
O2 Tb2 O6 C67 -47.6(4) . . . . ?
O1 Tb2 O6 C67 119.5(3) 2_656 . . . ?
N5 Tb2 O6 C67 -161.9(3) . . . . ?
N3 Tb2 O6 C67 -80.5(3) . . . . ?
Tb1 Tb2 O6 C67 34.5(6) . . . . ?
Tb1 Tb2 O6 C67 96.1(3) 2_656 . . . ?
O6 Tb2 O7 C69 -5.6(3) . . . . ?
O8 Tb2 O7 C69 -148.8(3) 2_656 . . . ?
O3 Tb2 O7 C69 179.1(3) . . . . ?
O2 Tb2 O7 C69 139.4(3) . . . . ?
O1 Tb2 O7 C69 -87.2(3) 2_656 . . . ?
N5 Tb2 O7 C69 12.5(4) . . . . ?
N3 Tb2 O7 C69 73.5(3) . . . . ?
Tb1 Tb2 O7 C69 177.7(3) . . . . ?
Tb1 Tb2 O7 C69 -120.5(3) 2_656 . . . ?
O5 Tb1 O8 Tb2 60.22(16) . . . 2_656 ?
O4 Tb1 O8 Tb2 96.52(10) . . . 2_656 ?
O1 Tb1 O8 Tb2 5.25(8) . . . 2_656 ?
O8 Tb1 O8 Tb2 -107.66(11) 2_656 . . 2_656 ?
O3 Tb1 O8 Tb2 179.12(10) . . . 2_656 ?
O2 Tb1 O8 Tb2 -141.39(9) . . . 2_656 ?
N1 Tb1 O8 Tb2 -42.91(12) . . . 2_656 ?
Tb2 Tb1 O8 Tb2 -142.91(7) . . . 2_656 ?
Tb1 Tb1 O8 Tb2 -107.66(11) 2_656 . . 2_656 ?
O5 Tb1 O8 Tb1 167.88(11) . . . 2_656 ?
O4 Tb1 O8 Tb1 -155.81(10) . . . 2_656 ?
O1 Tb1 O8 Tb1 112.91(10) . . . 2_656 ?
O8 Tb1 O8 Tb1 0.0 2_656 . . 2_656 ?
O3 Tb1 O8 Tb1 -73.22(8) . . . 2_656 ?
O2 Tb1 O8 Tb1 -33.73(13) . . . 2_656 ?
N1 Tb1 O8 Tb1 64.75(11) . . . 2_656 ?
Tb2 Tb1 O8 Tb1 -35.24(7) . . . 2_656 ?
Tb2 Tb1 O8 Tb1 107.66(11) 2_656 . . 2_656 ?
O5 Tb1 N1 C1 92.4(3) . . . . ?
O4 Tb1 N1 C1 128.3(3) . . . . ?
O8 Tb1 N1 C1 -125.5(3) . . . . ?
O1 Tb1 N1 C1 -175.5(3) . . . . ?
O8 Tb1 N1 C1 -64.1(3) 2_656 . . . ?
O3 Tb1 N1 C1 -22.8(3) . . . . ?
O2 Tb1 N1 C1 6.7(3) . . . . ?
Tb2 Tb1 N1 C1 -28.7(3) . . . . ?
Tb1 Tb1 N1 C1 -92.7(3) 2_656 . . . ?
Tb2 Tb1 N1 C1 -147.8(3) 2_656 . . . ?
O5 Tb1 N1 C9 -74.4(2) . . . . ?
O4 Tb1 N1 C9 -38.5(3) . . . . ?
O8 Tb1 N1 C9 67.7(2) . . . . ?
O1 Tb1 N1 C9 17.7(2) . . . . ?
O8 Tb1 N1 C9 129.1(2) 2_656 . . . ?
O3 Tb1 N1 C9 170.36(19) . . . . ?
O2 Tb1 N1 C9 -160.1(2) . . . . ?
Tb2 Tb1 N1 C9 164.5(2) . . . . ?
Tb1 Tb1 N1 C9 100.5(2) 2_656 . . . ?
Tb2 Tb1 N1 C9 45.4(2) 2_656 . . . ?
O6 Tb2 N3 C16 -26.8(3) . . . . ?
O8 Tb2 N3 C16 -165.8(2) 2_656 . . . ?
O7 Tb2 N3 C16 -100.7(3) . . . . ?
O3 Tb2 N3 C16 117.7(3) . . . . ?
O2 Tb2 N3 C16 176.9(3) . . . . ?
O1 Tb2 N3 C16 29.3(4) 2_656 . . . ?
N5 Tb2 N3 C16 54.6(3) . . . . ?
Tb1 Tb2 N3 C16 160.5(3) . . . . ?
Tb1 Tb2 N3 C16 166.3(2) 2_656 . . . ?
O6 Tb2 N3 C24 152.1(2) . . . . ?
O8 Tb2 N3 C24 13.1(3) 2_656 . . . ?
O7 Tb2 N3 C24 78.2(2) . . . . ?
O3 Tb2 N3 C24 -63.4(2) . . . . ?
O2 Tb2 N3 C24 -4.2(2) . . . . ?
O1 Tb2 N3 C24 -151.8(2) 2_656 . . . ?
N5 Tb2 N3 C24 -126.5(2) . . . . ?
Tb1 Tb2 N3 C24 -20.5(2) . . . . ?
Tb1 Tb2 N3 C24 -14.8(4) 2_656 . . . ?
O6 Tb2 N5 C31 12.9(3) . . . . ?
O8 Tb2 N5 C31 151.0(3) 2_656 . . . ?
O7 Tb2 N5 C31 -4.8(4) . . . . ?
O3 Tb2 N5 C31 -175.6(3) . . . . ?
O2 Tb2 N5 C31 -124.8(3) . . . . ?
O1 Tb2 N5 C31 102.4(3) 2_656 . . . ?
N3 Tb2 N5 C31 -67.3(3) . . . . ?
Tb1 Tb2 N5 C31 -169.4(3) . . . . ?
Tb1 Tb2 N5 C31 126.1(3) 2_656 . . . ?
O6 Tb2 N5 C39 -155.1(2) . . . . ?
O8 Tb2 N5 C39 -17.1(3) 2_656 . . . ?
O7 Tb2 N5 C39 -172.78(19) . . . . ?
O3 Tb2 N5 C39 16.4(2) . . . . ?
O2 Tb2 N5 C39 67.2(2) . . . . ?
O1 Tb2 N5 C39 -65.6(2) 2_656 . . . ?
N3 Tb2 N5 C39 124.7(2) . . . . ?
Tb1 Tb2 N5 C39 22.6(2) . . . . ?
Tb1 Tb2 N5 C39 -41.9(2) 2_656 . . . ?
C9 N1 C1 C2 0.7(5) . . . . ?
Tb1 N1 C1 C2 -165.7(3) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C9 -0.4(6) . . . . ?
C2 C3 C4 C5 179.6(4) . . . . ?
C10 N2 C5 C6 -25.8(7) . . . . ?
C10 N2 C5 C4 159.1(4) . . . . ?
C3 C4 C5 C6 -175.4(4) . . . . ?
C9 C4 C5 C6 4.5(6) . . . . ?
C3 C4 C5 N2 0.1(6) . . . . ?
C9 C4 C5 N2 -179.9(4) . . . . ?
N2 C5 C6 C7 179.5(4) . . . . ?
C4 C5 C6 C7 -5.5(6) . . . . ?
C5 C6 C7 C8 0.8(6) . . . . ?
Tb1 O1 C8 C7 -156.5(3) . . . . ?
Tb2 O1 C8 C7 58.6(4) 2_656 . . . ?
Tb1 O1 C8 C9 24.4(4) . . . . ?
Tb2 O1 C8 C9 -120.5(3) 2_656 . . . ?
C6 C7 C8 O1 -174.4(3) . . . . ?
C6 C7 C8 C9 4.7(5) . . . . ?
C1 N1 C9 C4 -1.1(5) . . . . ?
Tb1 N1 C9 C4 167.0(3) . . . . ?
C1 N1 C9 C8 179.0(3) . . . . ?
Tb1 N1 C9 C8 -12.9(4) . . . . ?
C3 C4 C9 N1 1.0(5) . . . . ?
C5 C4 C9 N1 -179.0(3) . . . . ?
C3 C4 C9 C8 -179.1(3) . . . . ?
C5 C4 C9 C8 0.9(5) . . . . ?
O1 C8 C9 N1 -6.4(5) . . . . ?
C7 C8 C9 N1 174.4(3) . . . . ?
O1 C8 C9 C4 173.7(3) . . . . ?
C7 C8 C9 C4 -5.5(5) . . . . ?
C5 N2 C10 C11 174.9(4) . . . . ?
N2 C10 C11 C12 -178.0(5) . . . . ?
N2 C10 C11 S1 -2.0(7) . . . . ?
C14 S1 C11 C12 -0.1(4) . . . . ?
C14 S1 C11 C10 -176.9(5) . . . . ?
C10 C11 C12 C13 176.0(5) . . . . ?
S1 C11 C12 C13 -0.3(6) . . . . ?
C10 C11 C12 C15 -7.0(9) . . . . ?
S1 C11 C12 C15 176.7(4) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C15 C12 C13 C14 -176.4(6) . . . . ?
C12 C13 C14 S1 -0.8(7) . . . . ?
C11 S1 C14 C13 0.5(5) . . . . ?
C24 N3 C16 C17 1.7(5) . . . . ?
Tb2 N3 C16 C17 -179.3(3) . . . . ?
N3 C16 C17 C18 -3.1(6) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C17 C18 C19 C24 2.6(5) . . . . ?
C17 C18 C19 C20 -178.5(3) . . . . ?
C25 N4 C20 C21 8.0(6) . . . . ?
C25 N4 C20 C19 -174.2(3) . . . . ?
C18 C19 C20 C21 -179.8(3) . . . . ?
C24 C19 C20 C21 -0.8(5) . . . . ?
C18 C19 C20 N4 2.2(5) . . . . ?
C24 C19 C20 N4 -178.8(3) . . . . ?
N4 C20 C21 C22 179.5(3) . . . . ?
C19 C20 C21 C22 1.7(5) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
Tb2 O2 C23 C22 169.9(2) . . . . ?
Tb1 O2 C23 C22 -36.1(5) . . . . ?
Tb2 O2 C23 C24 -8.0(4) . . . . ?
Tb1 O2 C23 C24 145.9(2) . . . . ?
C21 C22 C23 O2 178.2(3) . . . . ?
C21 C22 C23 C24 -3.9(5) . . . . ?
C16 N3 C24 C19 1.9(5) . . . . ?
Tb2 N3 C24 C19 -177.2(2) . . . . ?
C16 N3 C24 C23 -178.8(3) . . . . ?
Tb2 N3 C24 C23 2.2(4) . . . . ?
C18 C19 C24 N3 -4.0(5) . . . . ?
C20 C19 C24 N3 177.0(3) . . . . ?
C18 C19 C24 C23 176.6(3) . . . . ?
C20 C19 C24 C23 -2.4(5) . . . . ?
O2 C23 C24 N3 3.3(4) . . . . ?
C22 C23 C24 N3 -174.7(3) . . . . ?
O2 C23 C24 C19 -177.3(3) . . . . ?
C22 C23 C24 C19 4.7(5) . . . . ?
C20 N4 C25 C26 -177.9(4) . . . . ?
N4 C25 C26 C27 169.0(4) . . . . ?
N4 C25 C26 S2 -11.0(6) . . . . ?
C29 S2 C26 C27 -0.1(3) . . . . ?
C29 S2 C26 C25 179.9(4) . . . . ?
C25 C26 C27 C28 -179.6(4) . . . . ?
S2 C26 C27 C28 0.4(5) . . . . ?
C25 C26 C27 C30 2.1(7) . . . . ?
S2 C26 C27 C30 -177.9(4) . . . . ?
C26 C27 C28 C29 -0.6(6) . . . . ?
C30 C27 C28 C29 177.8(5) . . . . ?
C27 C28 C29 S2 0.6(5) . . . . ?
C26 S2 C29 C28 -0.2(4) . . . . ?
C39 N5 C31 C32 0.1(5) . . . . ?
Tb2 N5 C31 C32 -167.4(3) . . . . ?
N5 C31 C32 C33 2.1(6) . . . . ?
C31 C32 C33 C34 -1.8(6) . . . . ?
C32 C33 C34 C39 -0.6(5) . . . . ?
C32 C33 C34 C35 179.4(4) . . . . ?
C40' N6 C35 C36 43(2) . . . . ?
C40 N6 C35 C36 27.8(9) . . . . ?
C40' N6 C35 C34 -141(2) . . . . ?
C40 N6 C35 C34 -156.5(8) . . . . ?
C33 C34 C35 C36 177.4(4) . . . . ?
C39 C34 C35 C36 -2.5(5) . . . . ?
C33 C34 C35 N6 1.6(5) . . . . ?
C39 C34 C35 N6 -178.4(3) . . . . ?
N6 C35 C36 C37 176.4(3) . . . . ?
C34 C35 C36 C37 0.8(6) . . . . ?
C35 C36 C37 C38 0.8(5) . . . . ?
Tb2 O3 C38 C37 -161.8(2) . . . . ?
Tb1 O3 C38 C37 1.4(5) . . . . ?
Tb2 O3 C38 C39 20.7(4) . . . . ?
Tb1 O3 C38 C39 -176.2(2) . . . . ?
C36 C37 C38 O3 -178.3(3) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C31 N5 C39 C34 -2.6(5) . . . . ?
Tb2 N5 C39 C34 166.6(2) . . . . ?
C31 N5 C39 C38 177.5(3) . . . . ?
Tb2 N5 C39 C38 -13.2(3) . . . . ?
C33 C34 C39 N5 2.9(5) . . . . ?
C35 C34 C39 N5 -177.2(3) . . . . ?
C33 C34 C39 C38 -177.3(3) . . . . ?
C35 C34 C39 C38 2.7(5) . . . . ?
O3 C38 C39 N5 -3.5(4) . . . . ?
C37 C38 C39 N5 178.8(3) . . . . ?
O3 C38 C39 C34 176.6(3) . . . . ?
C37 C38 C39 C34 -1.1(5) . . . . ?
C51 C46 C47 C48 3.3(8) . . . . ?
C46 C47 C48 C49 0.5(12) . . . . ?
C47 C48 C49 C50 -2.3(17) . . . . ?
C48 C49 C50 C51 0.3(19) . . . . ?
C47 C46 C51 C50 -5.1(9) . . . . ?
C47 C46 C51 C52 -179.6(4) . . . . ?
C49 C50 C51 C46 3.3(14) . . . . ?
C49 C50 C51 C52 177.6(9) . . . . ?
Tb1 O4 C52 C53 16.4(6) . . . . ?
Tb1 O4 C52 C51 -166.1(3) . . . . ?
C46 C51 C52 O4 -26.7(7) . . . . ?
C50 C51 C52 O4 159.1(7) . . . . ?
C46 C51 C52 C53 150.8(5) . . . . ?
C50 C51 C52 C53 -23.4(9) . . . . ?
O4 C52 C53 C54 6.2(7) . . . . ?
C51 C52 C53 C54 -171.2(4) . . . . ?
Tb1 O5 C54 C53 -24.0(6) . . . . ?
Tb1 O5 C54 C55 159.4(3) . . . . ?
C52 C53 C54 O5 -2.4(7) . . . . ?
C52 C53 C54 C55 174.1(4) . . . . ?
O5 C54 C55 C60 21.0(6) . . . . ?
C53 C54 C55 C60 -155.8(4) . . . . ?
O5 C54 C55 C56 -156.8(4) . . . . ?
C53 C54 C55 C56 26.4(6) . . . . ?
C60 C55 C56 C57 -0.5(7) . . . . ?
C54 C55 C56 C57 177.3(5) . . . . ?
C55 C56 C57 C58 0.3(9) . . . . ?
C56 C57 C58 C59 0.3(11) . . . . ?
C57 C58 C59 C60 -0.6(10) . . . . ?
C56 C55 C60 C59 0.1(7) . . . . ?
C54 C55 C60 C59 -177.6(4) . . . . ?
C58 C59 C60 C55 0.4(8) . . . . ?
C66 C61 C62 C63 0.1(7) . . . . ?
C61 C62 C63 C64 -0.1(9) . . . . ?
C62 C63 C64 C65 0.3(13) . . . . ?
C63 C64 C65 C66 -0.4(15) . . . . ?
C64 C65 C66 C61 0.4(11) . . . . ?
C64 C65 C66 C67 178.2(7) . . . . ?
C62 C61 C66 C65 -0.2(8) . . . . ?
C62 C61 C66 C67 -178.0(4) . . . . ?
Tb2 O6 C67 C68 -11.6(6) . . . . ?
Tb2 O6 C67 C66 168.9(2) . . . . ?
C65 C66 C67 O6 -163.6(6) . . . . ?
C61 C66 C67 O6 14.2(6) . . . . ?
C65 C66 C67 C68 16.9(7) . . . . ?
C61 C66 C67 C68 -165.3(4) . . . . ?
O6 C67 C68 C69 5.3(6) . . . . ?
C66 C67 C68 C69 -175.3(4) . . . . ?
Tb2 O7 C69 C68 3.7(5) . . . . ?
Tb2 O7 C69 C70 -175.6(2) . . . . ?
C67 C68 C69 O7 -1.5(6) . . . . ?
C67 C68 C69 C70 177.8(3) . . . . ?
O7 C69 C70 C75 -8.7(5) . . . . ?
C68 C69 C70 C75 171.9(3) . . . . ?
O7 C69 C70 C71 170.8(3) . . . . ?
C68 C69 C70 C71 -8.6(5) . . . . ?
C75 C70 C71 C72 0.6(5) . . . . ?
C69 C70 C71 C72 -178.9(3) . . . . ?
C70 C71 C72 C73 0.0(6) . . . . ?
C71 C72 C73 C74 -0.6(6) . . . . ?
C72 C73 C74 C75 0.5(6) . . . . ?
C73 C74 C75 C70 0.1(6) . . . . ?
C71 C70 C75 C74 -0.7(5) . . . . ?
C69 C70 C75 C74 178.8(3) . . . . ?
C40' N6 C40 C41 88(8) . . . . ?
C35 N6 C40 C41 -173.8(10) . . . . ?
N6 C40 C41 C42 177.0(10) . . . . ?
N6 C40 C41 S3 10.2(18) . . . . ?
C44 S3 C41 C40 175.9(10) . . . . ?
C44 S3 C41 C42 7.4(7) . . . . ?
C40 C41 C42 C45 26.0(15) . . . . ?
S3 C41 C42 C45 -166.6(7) . . . . ?
C40 C41 C42 C43 -178.9(12) . . . . ?
S3 C41 C42 C43 -11.5(9) . . . . ?
C45 C42 C43 C44 163.0(8) . . . . ?
C41 C42 C43 C44 10.7(11) . . . . ?
C42 C43 C44 S3 -6.0(12) . . . . ?
C41 S3 C44 C43 -1.0(9) . . . . ?
C40 N6 C40' C41' -86(9) . . . . ?
C35 N6 C40' C41' -175(2) . . . . ?
N6 C40' C41' C42' 163(3) . . . . ?
N6 C40' C41' S3' -36(4) . . . . ?
C44' S3' C41' C42' -15(2) . . . . ?
C44' S3' C41' C40' -178(3) . . . . ?
C40' C41' C42' C45' -27(4) . . . . ?
S3' C41' C42' C45' 171.4(17) . . . . ?
C40' C41' C42' C43' -176(3) . . . . ?
S3' C41' C42' C43' 23(2) . . . . ?
C41' C42' C43' C44' -19(2) . . . . ?
C45' C42' C43' C44' -169.7(19) . . . . ?
C42' C43' C44' S3' 9(2) . . . . ?
C41' S3' C44' C43' 3(2) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 338 50 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480882'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C156 H121 Dy4 N15 O16 S6'
_chemical_formula_weight         3304.04

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'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1839(13)
_cell_length_b                   15.9371(16)
_cell_length_c                   16.4700(15)
_cell_angle_alpha                77.765(7)
_cell_angle_beta                 70.679(6)
_cell_angle_gamma                77.021(7)
_cell_volume                     3623.7(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8808
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1650
_exptl_absorpt_coefficient_mu    2.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_T_max  0.7788
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            39384
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.02
_reflns_number_total             12650
_reflns_number_gt                10307
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0935P)²+13.3662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12650
_refine_ls_number_parameters     1049
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.57287(2) -0.06646(2) 0.408978(19) 0.03820(12) Uani 1 1 d . . .
Dy2 Dy 0.64654(2) 0.13207(2) 0.40469(2) 0.03878(12) Uani 1 1 d . . .
S1 S 0.9238(2) -0.6103(2) 0.6306(3) 0.1255(15) Uani 1 1 d . . .
S2 S 1.23532(14) -0.02437(15) -0.06976(13) 0.0561(5) Uani 1 1 d . . .
O1 O 0.5080(3) -0.1879(3) 0.4996(3) 0.0453(11) Uani 1 1 d . . .
O2 O 0.7143(3) -0.0021(3) 0.3531(3) 0.0430(11) Uani 1 1 d . . .
O3 O 0.5444(3) 0.0846(3) 0.3514(3) 0.0410(11) Uani 1 1 d . . .
O4 O 0.4851(4) -0.0721(4) 0.3181(4) 0.0650(16) Uani 1 1 d . A .
O5 O 0.6608(4) -0.1621(4) 0.3119(4) 0.0645(15) Uani 1 1 d . A .
O6 O 0.6974(3) 0.2513(3) 0.4200(3) 0.0497(12) Uani 1 1 d . B .
O7 O 0.7475(4) 0.0800(4) 0.4908(4) 0.0548(14) Uani 1 1 d . B .
O8 O 0.4192(3) -0.0191(3) 0.4928(3) 0.0395(11) Uani 1 1 d . . .
H8 H 0.3774 0.0126 0.4563 0.047 Uiso 1 1 calc R . .
N1 N 0.6842(4) -0.1688(4) 0.4848(4) 0.0494(15) Uani 1 1 d . . .
N2 N 0.7632(5) -0.4729(5) 0.6046(6) 0.082(2) Uani 1 1 d . . .
N3 N 0.7948(4) 0.1392(4) 0.2744(4) 0.0409(13) Uani 1 1 d . . .
N4 N 1.0569(4) -0.0348(4) 0.0847(4) 0.0467(14) Uani 1 1 d . . .
N5 N 0.5805(4) 0.2481(4) 0.2996(4) 0.0463(14) Uani 1 1 d . . .
C1 C 0.7718(5) -0.1586(6) 0.4805(6) 0.061(2) Uani 1 1 d . . .
H1A H 0.7901 -0.1032 0.4574 0.073 Uiso 1 1 calc R . .
C2 C 0.8368(5) -0.2265(6) 0.5087(6) 0.062(2) Uani 1 1 d . . .
H2A H 0.8973 -0.2160 0.5050 0.074 Uiso 1 1 calc R . .
C3 C 0.8143(6) -0.3044(6) 0.5402(6) 0.068(2) Uani 1 1 d . . .
H3A H 0.8585 -0.3500 0.5595 0.081 Uiso 1 1 calc R . .
C4 C 0.7257(6) -0.3203(6) 0.5454(6) 0.063(2) Uani 1 1 d . . .
C5 C 0.6967(6) -0.4043(6) 0.5770(6) 0.068(2) Uani 1 1 d . . .
C6 C 0.6092(6) -0.4135(6) 0.5738(6) 0.066(2) Uani 1 1 d . . .
H6A H 0.5909 -0.4693 0.5903 0.079 Uiso 1 1 calc R . .
C7 C 0.5474(6) -0.3418(6) 0.5464(6) 0.059(2) Uani 1 1 d . . .
H7A H 0.4877 -0.3506 0.5460 0.071 Uiso 1 1 calc R . .
C8 C 0.5696(5) -0.2597(5) 0.5202(5) 0.0522(19) Uani 1 1 d . . .
C9 C 0.6627(5) -0.2484(5) 0.5156(5) 0.0484(18) Uani 1 1 d . . .
C10 C 0.7368(7) -0.5385(6) 0.6570(8) 0.079(3) Uani 1 1 d . . .
H10A H 0.6711 -0.5402 0.6825 0.095 Uiso 1 1 calc R . .
C11 C 0.8059(7) -0.6126(6) 0.6792(7) 0.077(3) Uani 1 1 d . . .
C12 C 0.7916(8) -0.6886(7) 0.7318(8) 0.082(3) Uani 1 1 d . . .
C13 C 0.8742(9) -0.7455(7) 0.7329(8) 0.085(3) Uani 1 1 d . . .
H13A H 0.8764 -0.8026 0.7649 0.102 Uiso 1 1 calc R . .
C14 C 0.9499(10) -0.7117(8) 0.6844(9) 0.106(4) Uani 1 1 d . . .
H14 H 1.0127 -0.7411 0.6799 0.128 Uiso 1 1 calc R . .
C15 C 0.6994(11) -0.7123(9) 0.7845(12) 0.135(6) Uani 1 1 d . . .
H15A H 0.6490 -0.6644 0.7750 0.203 Uiso 1 1 calc R . .
H15B H 0.6962 -0.7235 0.8462 0.203 Uiso 1 1 calc R . .
H15C H 0.6915 -0.7648 0.7675 0.203 Uiso 1 1 calc R . .
C16 C 0.8338(5) 0.2085(5) 0.2318(5) 0.0479(17) Uani 1 1 d . . .
H16A H 0.8038 0.2631 0.2505 0.057 Uiso 1 1 calc R . .
C17 C 0.9170(5) 0.2066(6) 0.1602(5) 0.0546(19) Uani 1 1 d . . .
H17A H 0.9412 0.2587 0.1316 0.066 Uiso 1 1 calc R . .
C18 C 0.9618(5) 0.1293(5) 0.1330(5) 0.0487(18) Uani 1 1 d . . .
H18A H 1.0175 0.1269 0.0848 0.058 Uiso 1 1 calc R . .
C19 C 0.9253(5) 0.0527(5) 0.1765(5) 0.0434(16) Uani 1 1 d . . .
C20 C 0.9691(5) -0.0318(5) 0.1534(5) 0.0465(17) Uani 1 1 d . . .
C21 C 0.9280(5) -0.1016(5) 0.1996(5) 0.0524(19) Uani 1 1 d . . .
H21A H 0.9578 -0.1578 0.1850 0.063 Uiso 1 1 calc R . .
C22 C 0.8427(5) -0.0938(5) 0.2684(5) 0.0497(18) Uani 1 1 d . . .
H22A H 0.8168 -0.1445 0.2992 0.060 Uiso 1 1 calc R . .
C23 C 0.7966(5) -0.0135(5) 0.2914(5) 0.0465(17) Uani 1 1 d . . .
C24 C 0.8400(4) 0.0612(5) 0.2466(4) 0.0395(15) Uani 1 1 d . . .
C25 C 1.0969(5) -0.1065(6) 0.0551(5) 0.0520(19) Uani 1 1 d . . .
H25A H 1.0661 -0.1558 0.0779 0.062 Uiso 1 1 calc R . .
C26 C 1.1865(5) -0.1153(6) -0.0112(5) 0.0547(19) Uani 1 1 d . . .
C27 C 1.2432(6) -0.1909(6) -0.0365(5) 0.062(2) Uani 1 1 d . . .
C28 C 1.3273(7) -0.1728(8) -0.1023(6) 0.077(3) Uani 1 1 d . . .
H28A H 1.3761 -0.2172 -0.1271 0.093 Uiso 1 1 calc R . .
C29 C 1.3323(6) -0.0887(8) -0.1264(6) 0.073(3) Uani 1 1 d . . .
H29 H 1.3841 -0.0667 -0.1703 0.087 Uiso 1 1 calc R . .
C30 C 1.2188(8) -0.2814(7) -0.0013(7) 0.086(3) Uani 1 1 d . . .
H30A H 1.1582 -0.2777 0.0448 0.129 Uiso 1 1 calc R . .
H30B H 1.2685 -0.3179 0.0223 0.129 Uiso 1 1 calc R . .
H30C H 1.2139 -0.3071 -0.0484 0.129 Uiso 1 1 calc R . .
C31 C 0.6026(5) 0.3261(5) 0.2686(6) 0.056(2) Uani 1 1 d . . .
H31A H 0.6569 0.3388 0.2773 0.067 Uiso 1 1 calc R . .
C32 C 0.5500(6) 0.3920(6) 0.2233(6) 0.061(2) Uani 1 1 d . . .
H32A H 0.5685 0.4476 0.2016 0.073 Uiso 1 1 calc R . .
C33 C 0.4725(6) 0.3743(6) 0.2114(6) 0.061(2) Uani 1 1 d . . .
H33A H 0.4360 0.4181 0.1813 0.074 Uiso 1 1 calc R . .
C34 C 0.4453(5) 0.2927(5) 0.2426(5) 0.0480(18) Uani 1 1 d . . .
C35 C 0.3640(5) 0.2704(5) 0.2344(5) 0.055(2) Uani 1 1 d D . .
C36 C 0.3461(6) 0.1866(6) 0.2626(5) 0.059(2) Uani 1 1 d . . .
H36A H 0.2927 0.1712 0.2551 0.070 Uiso 1 1 calc R . .
C37 C 0.4068(5) 0.1226(6) 0.3030(5) 0.0514(19) Uani 1 1 d . . .
H37A H 0.3932 0.0651 0.3221 0.062 Uiso 1 1 calc R . .
C38 C 0.4846(5) 0.1429(5) 0.3147(4) 0.0431(16) Uani 1 1 d . . .
C39 C 0.5040(5) 0.2290(5) 0.2862(4) 0.0459(17) Uani 1 1 d . . .
C46 C 0.3333(11) -0.0693(17) 0.2527(10) 0.23(4) Uani 0.36(2) 1 d PGU A 1
H46A H 0.3230 -0.0996 0.3104 0.277 Uiso 0.36(2) 1 calc PR A 1
C47 C 0.2576(8) -0.0376(10) 0.2189(9) 0.024(5) Uani 0.36(2) 1 d PGU A 1
H47A H 0.1954 -0.0462 0.2535 0.029 Uiso 0.36(2) 1 calc PR A 1
C48 C 0.2727(10) 0.0067(18) 0.1344(11) 0.118(16) Uani 0.36(2) 1 d PGU A 1
H48A H 0.2209 0.0284 0.1113 0.141 Uiso 0.36(2) 1 calc PR A 1
C49 C 0.3636(13) 0.019(2) 0.0838(12) 0.116(14) Uani 0.36(2) 1 d PGU A 1
H49A H 0.3739 0.0496 0.0260 0.139 Uiso 0.36(2) 1 calc PR A 1
C50 C 0.4393(9) -0.012(2) 0.1176(13) 0.102(12) Uani 0.36(2) 1 d PGU A 1
H50A H 0.5014 -0.0037 0.0830 0.123 Uiso 0.36(2) 1 calc PR A 1
C51 C 0.4242(9) -0.057(2) 0.2021(13) 0.051(9) Uani 0.36(2) 1 d PGDU A 1
C46' C 0.3341(7) -0.0591(8) 0.2551(5) 0.045(4) Uani 0.64(2) 1 d PGU A 2
H46B H 0.3222 -0.0635 0.3161 0.053 Uiso 0.64(2) 1 calc PR A 2
C47' C 0.2590(5) -0.0379(10) 0.2199(7) 0.20(2) Uani 0.64(2) 1 d PGU A 2
H47B H 0.1958 -0.0277 0.2568 0.241 Uiso 0.64(2) 1 calc PR A 2
C48' C 0.2764(7) -0.0314(11) 0.1306(7) 0.070(5) Uani 0.64(2) 1 d PGU A 2
H48B H 0.2251 -0.0169 0.1066 0.084 Uiso 0.64(2) 1 calc PR A 2
C49' C 0.3688(8) -0.0462(13) 0.0766(5) 0.096(6) Uani 0.64(2) 1 d PGU A 2
H49B H 0.3807 -0.0418 0.0156 0.115 Uiso 0.64(2) 1 calc PR A 2
C50' C 0.4439(6) -0.0674(13) 0.1118(6) 0.087(6) Uani 0.64(2) 1 d PGU A 2
H50B H 0.5071 -0.0775 0.0749 0.105 Uiso 0.64(2) 1 calc PR A 2
C51' C 0.4266(6) -0.0739(10) 0.2011(7) 0.088(11) Uani 0.64(2) 1 d PGDU A 2
C52 C 0.5042(6) -0.0892(7) 0.2424(5) 0.068(2) Uani 1 1 d D . .
C53 C 0.5928(7) -0.1338(8) 0.1987(6) 0.082(3) Uani 1 1 d . A .
H53A H 0.6036 -0.1411 0.1403 0.098 Uiso 1 1 calc R . .
C54 C 0.6645(5) -0.1672(5) 0.2357(6) 0.062(2) Uani 1 1 d D . .
C61 C 0.7225(12) 0.4218(11) 0.3967(14) 0.083(13) Uani 0.58(3) 1 d PGU B 1
H61A H 0.6713 0.4085 0.3834 0.100 Uiso 0.58(3) 1 calc PR B 1
C62 C 0.7403(14) 0.5068(9) 0.3770(15) 0.140(17) Uani 0.58(3) 1 d PGU B 1
H62A H 0.7012 0.5516 0.3504 0.168 Uiso 0.58(3) 1 calc PR B 1
C63 C 0.8152(14) 0.5263(6) 0.3964(13) 0.096(7) Uani 0.58(3) 1 d PGU B 1
H63A H 0.8273 0.5844 0.3830 0.115 Uiso 0.58(3) 1 calc PR B 1
C64 C 0.8723(13) 0.4608(9) 0.4354(14) 0.091(7) Uani 0.58(3) 1 d PGU B 1
H64A H 0.9235 0.4741 0.4486 0.109 Uiso 0.58(3) 1 calc PR B 1
C65 C 0.8545(12) 0.3758(7) 0.4550(14) 0.082(6) Uani 0.58(3) 1 d PGU B 1
H65A H 0.8936 0.3311 0.4817 0.099 Uiso 0.58(3) 1 calc PR B 1
C66 C 0.7796(11) 0.3563(6) 0.4357(12) 0.054(3) Uani 0.58(3) 1 d PGDU B 1
C61' C 0.7224(11) 0.4257(10) 0.4040(15) 0.054(12) Uani 0.42(3) 1 d PGU B 2
H61B H 0.6595 0.4188 0.4114 0.065 Uiso 0.42(3) 1 calc PR B 2
C62' C 0.7465(12) 0.5085(8) 0.3820(12) 0.041(6) Uani 0.42(3) 1 d PGU B 2
H62B H 0.7002 0.5581 0.3745 0.049 Uiso 0.42(3) 1 calc PR B 2
C63' C 0.8385(15) 0.5186(7) 0.3711(15) 0.093(11) Uani 0.42(3) 1 d PGU B 2
H63B H 0.8550 0.5752 0.3561 0.111 Uiso 0.42(3) 1 calc PR B 2
C64' C 0.9064(13) 0.4460(11) 0.382(2) 0.093(10) Uani 0.42(3) 1 d PGU B 2
H64B H 0.9692 0.4530 0.3747 0.111 Uiso 0.42(3) 1 calc PR B 2
C65' C 0.8822(13) 0.3633(9) 0.4040(18) 0.079(8) Uani 0.42(3) 1 d PGU B 2
H65B H 0.9286 0.3136 0.4116 0.095 Uiso 0.42(3) 1 calc PR B 2
C66' C 0.7902(14) 0.3531(7) 0.4150(16) 0.054(3) Uani 0.42(3) 1 d PGDU B 2
C67 C 0.7615(5) 0.2644(4) 0.4487(5) 0.0538(19) Uani 1 1 d D . .
C68 C 0.8114(6) 0.1994(6) 0.4953(6) 0.062(2) Uani 1 1 d . B .
H68A H 0.8548 0.2164 0.5165 0.075 Uiso 1 1 calc R . .
C69 C 0.8033(5) 0.1116(6) 0.5137(6) 0.058(2) Uani 1 1 d . . .
C70 C 0.8633(6) 0.0482(6) 0.5646(6) 0.058(2) Uani 1 1 d . B .
C71 C 0.9357(6) 0.0721(7) 0.5854(6) 0.068(3) Uani 1 1 d . . .
H71A H 0.9477 0.1302 0.5682 0.082 Uiso 1 1 calc R B .
C72 C 0.9899(6) 0.0109(7) 0.6312(7) 0.072(3) Uani 1 1 d . B .
H72A H 1.0379 0.0279 0.6462 0.086 Uiso 1 1 calc R . .
C73 C 0.9747(6) -0.0736(7) 0.6548(6) 0.069(3) Uani 1 1 d . . .
H73A H 1.0131 -0.1155 0.6847 0.083 Uiso 1 1 calc R B .
C74 C 0.9034(7) -0.0975(7) 0.6349(7) 0.071(3) Uani 1 1 d . B .
H74A H 0.8923 -0.1559 0.6519 0.085 Uiso 1 1 calc R . .
C75 C 0.8476(6) -0.0373(6) 0.5904(6) 0.062(2) Uani 1 1 d . . .
H75A H 0.7983 -0.0547 0.5776 0.075 Uiso 1 1 calc R B .
N6 N 0.3092(5) 0.3346(5) 0.1896(5) 0.076(2) Uani 1 1 d D . .
C55 C 0.7577(8) -0.2214(9) 0.1901(9) 0.068(5) Uani 0.656(10) 1 d PGDU A 1
C56 C 0.7903(9) -0.2077(9) 0.0997(9) 0.088(6) Uani 0.656(10) 1 d PGU A 1
H56 H 0.7537 -0.1668 0.0674 0.105 Uiso 0.656(10) 1 calc PR A 1
C57 C 0.8764(10) -0.2539(10) 0.0565(7) 0.100(7) Uani 0.656(10) 1 d PGU A 1
H57 H 0.8987 -0.2445 -0.0053 0.120 Uiso 0.656(10) 1 calc PR A 1
C58 C 0.9300(7) -0.3138(10) 0.1037(10) 0.102(6) Uani 0.656(10) 1 d PGU A 1
H58 H 0.9889 -0.3454 0.0742 0.122 Uiso 0.656(10) 1 calc PR A 1
C59 C 0.8974(9) -0.3275(10) 0.1941(10) 0.111(8) Uani 0.656(10) 1 d PGU A 1
H59 H 0.9340 -0.3684 0.2264 0.133 Uiso 0.656(10) 1 calc PR A 1
C60 C 0.8112(10) -0.2813(10) 0.2373(7) 0.084(4) Uani 0.656(10) 1 d PGU A 1
H60 H 0.7890 -0.2907 0.2991 0.101 Uiso 0.656(10) 1 calc PR A 1
S3 S 0.2092(3) 0.4580(4) 0.0673(4) 0.104(2) Uani 0.656(10) 1 d PDU A 1
C40 C 0.2220(6) 0.3309(8) 0.2042(7) 0.060(2) Uani 0.656(10) 1 d PDU A 1
H40 H 0.1972 0.2843 0.2459 0.072 Uiso 0.656(10) 1 calc PR A 1
C41 C 0.1566(8) 0.3929(5) 0.1618(5) 0.074(3) Uani 0.656(10) 1 d PDU A 1
C42 C 0.0612(8) 0.3971(7) 0.1765(7) 0.065(3) Uani 0.656(10) 1 d PDU A 1
C43 C 0.0304(7) 0.4561(8) 0.1083(9) 0.074(4) Uani 0.656(10) 1 d PDU A 1
H43 H -0.0330 0.4684 0.1061 0.089 Uiso 0.656(10) 1 calc PR A 1
C44 C 0.1016(7) 0.4918(7) 0.0481(8) 0.094(5) Uani 0.656(10) 1 d PDU A 1
H44 H 0.0930 0.5324 -0.0010 0.112 Uiso 0.656(10) 1 calc PR A 1
C45 C 0.0013(13) 0.3471(10) 0.2533(9) 0.109(6) Uani 0.656(10) 1 d PDU A 1
H45A H 0.0206 0.2847 0.2497 0.163 Uiso 0.656(10) 1 calc PR A 1
H45B H -0.0652 0.3648 0.2544 0.163 Uiso 0.656(10) 1 calc PR A 1
H45C H 0.0087 0.3587 0.3065 0.163 Uiso 0.656(10) 1 calc PR A 1
C55' C 0.7434(14) -0.2162(18) 0.1708(12) 0.070(10) Uani 0.344(10) 1 d PGDU A 2
C56' C 0.7661(13) -0.2020(14) 0.0806(12) 0.057(7) Uani 0.344(10) 1 d PGU A 2
H56' H 0.7245 -0.1620 0.0527 0.069 Uiso 0.344(10) 1 calc PR A 2
C57' C 0.8496(12) -0.2464(13) 0.0310(8) 0.048(6) Uani 0.344(10) 1 d PGU A 2
H57' H 0.8651 -0.2367 -0.0306 0.058 Uiso 0.344(10) 1 calc PR A 2
C58' C 0.9105(10) -0.3050(13) 0.0717(10) 0.056(7) Uani 0.344(10) 1 d PGU A 2
H58' H 0.9676 -0.3353 0.0379 0.068 Uiso 0.344(10) 1 calc PR A 2
C59' C 0.8878(13) -0.3192(13) 0.1620(10) 0.047(6) Uani 0.344(10) 1 d PGU A 2
H59' H 0.9294 -0.3592 0.1898 0.056 Uiso 0.344(10) 1 calc PR A 2
C60' C 0.8043(16) -0.2748(18) 0.2115(8) 0.084(4) Uani 0.344(10) 1 d PGU A 2
H60' H 0.7888 -0.2844 0.2732 0.101 Uiso 0.344(10) 1 calc PR A 2
S3' S 0.2016(10) 0.5082(9) 0.1237(11) 0.145(6) Uani 0.344(10) 1 d PDU A 2
C40' C 0.2192(8) 0.3395(10) 0.2166(12) 0.060(2) Uani 0.344(10) 1 d PDU A 2
H40' H 0.1887 0.3015 0.2654 0.072 Uiso 0.344(10) 1 calc PR A 2
C41' C 0.1658(13) 0.4083(8) 0.1668(6) 0.074(3) Uani 0.344(10) 1 d PDU A 2
C42' C 0.0783(15) 0.4052(13) 0.1644(11) 0.065(3) Uani 0.344(10) 1 d PDU A 2
C43' C 0.0366(11) 0.4881(18) 0.1251(15) 0.078(10) Uani 0.344(10) 1 d PDU A 2
H43' H -0.0244 0.4996 0.1172 0.093 Uiso 0.344(10) 1 calc PR A 2
C44' C 0.0952(12) 0.5466(13) 0.1013(14) 0.130(15) Uani 0.344(10) 1 d PDU A 2
H44' H 0.0794 0.6044 0.0743 0.157 Uiso 0.344(10) 1 calc PR A 2
C45' C 0.023(2) 0.3333(19) 0.1945(18) 0.109(6) Uani 0.344(10) 1 d PDU A 2
H45D H -0.0382 0.3531 0.1829 0.163 Uiso 0.344(10) 1 calc PR A 2
H45E H 0.0127 0.3149 0.2572 0.163 Uiso 0.344(10) 1 calc PR A 2
H45F H 0.0579 0.2840 0.1635 0.163 Uiso 0.344(10) 1 calc PR A 2
N7 N 0.7981(8) 0.4255(7) 0.1569(8) 0.075(3) Uani 0.75 1 d PD . .
C76 C 0.7622(9) 0.4924(8) 0.1487(11) 0.084(4) Uani 0.75 1 d PDU . .
C77 C 0.7169(18) 0.5850(10) 0.1282(19) 0.172(10) Uani 0.75 1 d PDU . .
H77A H 0.7182 0.5973 0.0670 0.258 Uiso 0.75 1 calc PR . .
H77B H 0.7518 0.6242 0.1389 0.258 Uiso 0.75 1 calc PR . .
H77C H 0.6512 0.5939 0.1654 0.258 Uiso 0.75 1 calc PR . .
N8 N 0.4715(14) 0.4258(12) 0.673(3) 0.181(16) Uani 0.50 1 d PD . .
C78 C 0.5066(10) 0.3583(8) 0.6650(13) 0.062(5) Uani 0.50 1 d PD . .
C79 C 0.5623(10) 0.2770(8) 0.6317(9) 0.048(3) Uani 0.50 1 d PD . .
H79A H 0.5433 0.2691 0.5828 0.072 Uiso 0.50 1 calc PR . .
H79B H 0.5507 0.2274 0.6782 0.072 Uiso 0.50 1 calc PR . .
H79C H 0.6298 0.2809 0.6119 0.072 Uiso 0.50 1 calc PR . .
N9 N 0.4916(15) 0.5837(14) 0.0388(12) 0.035(5) Uani 0.25 1 d PDU . .
C80 C 0.507(3) 0.6503(17) 0.020(2) 0.078(11) Uani 0.25 1 d PDU . .
C81 C 0.530(5) 0.740(2) 0.007(5) 0.15(2) Uani 0.25 1 d PDU . .
H81A H 0.5900 0.7354 0.0200 0.224 Uiso 0.25 1 calc PR . .
H81B H 0.4795 0.7752 0.0467 0.224 Uiso 0.25 1 calc PR . .
H81C H 0.5368 0.7678 -0.0531 0.224 Uiso 0.25 1 calc PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O5 2.318(6) . ?
Dy1 O8 2.332(4) . ?
Dy1 O4 2.335(6) . ?
Dy1 O1 2.367(5) . ?
Dy1 O8 2.372(5) 2_656 ?
Dy1 O3 2.391(5) . ?
Dy1 O2 2.407(5) . ?
Dy1 N1 2.525(6) . ?
Dy1 Dy2 3.5652(6) . ?
Dy1 Dy1 3.8171(7) 2_656 ?
Dy1 Dy2 3.8793(6) 2_656 ?
Dy2 O6 2.294(5) . ?
Dy2 O7 2.327(5) . ?
Dy2 O3 2.336(5) . ?
Dy2 O8 2.344(5) 2_656 ?
Dy2 O2 2.358(5) . ?
Dy2 O1 2.448(4) 2_656 ?
Dy2 N5 2.527(6) . ?
Dy2 N3 2.550(5) . ?
Dy2 Dy1 3.8793(6) 2_656 ?
S1 C14 1.700(12) . ?
S1 C11 1.708(11) . ?
S2 C29 1.706(9) . ?
S2 C26 1.731(9) . ?
O1 C8 1.365(9) . ?
O1 Dy2 2.448(4) 2_656 ?
O2 C23 1.328(8) . ?
O3 C38 1.341(8) . ?
O4 C52 1.258(10) . ?
O5 C54 1.257(10) . ?
O6 C67 1.284(9) . ?
O7 C69 1.265(10) . ?
O8 Dy2 2.344(5) 2_656 ?
O8 Dy1 2.372(5) 2_656 ?
O8 H8 1.0000 . ?
N1 C9 1.332(10) . ?
N1 C1 1.352(10) . ?
N2 C10 1.255(12) . ?
N2 C5 1.421(10) . ?
N3 C16 1.324(9) . ?
N3 C24 1.370(9) . ?
N4 C25 1.281(10) . ?
N4 C20 1.435(9) . ?
N5 C31 1.313(10) . ?
N5 C39 1.358(9) . ?
C1 C2 1.403(11) . ?
C1 H1A 0.9500 . ?
C2 C3 1.314(13) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(12) . ?
C3 H3A 0.9500 . ?
C4 C9 1.431(10) . ?
C4 C5 1.440(13) . ?
C5 C6 1.388(13) . ?
C6 C7 1.403(11) . ?
C6 H6A 0.9500 . ?
C7 C8 1.370(12) . ?
C7 H7A 0.9500 . ?
C8 C9 1.441(11) . ?
C10 C11 1.464(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.347(14) . ?
C12 C13 1.375(14) . ?
C12 C15 1.466(18) . ?
C13 C14 1.318(17) . ?
C13 H13A 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.415(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.354(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.408(11) . ?
C18 H18A 0.9500 . ?
C19 C24 1.425(9) . ?
C19 C20 1.430(10) . ?
C20 C21 1.359(11) . ?
C21 C22 1.411(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.432(10) . ?
C25 C26 1.434(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.370(11) . ?
C27 C28 1.417(13) . ?
C27 C30 1.516(14) . ?
C28 C29 1.328(15) . ?
C28 H28A 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.408(11) . ?
C31 H31A 0.9500 . ?
C32 C33 1.353(12) . ?
C32 H32A 0.9500 . ?
C33 C34 1.393(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.414(11) . ?
C34 C39 1.431(10) . ?
C35 C36 1.374(12) . ?
C35 N6 1.409(9) . ?
C36 C37 1.423(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.373(10) . ?
C37 H37A 0.9500 . ?
C38 C39 1.417(11) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 H46A 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9500 . ?
C51 C52 1.513(9) . ?
C46' C47' 1.3900 . ?
C46' C51' 1.3900 . ?
C46' H46B 0.9500 . ?
C47' C48' 1.3900 . ?
C47' H47B 0.9500 . ?
C48' C49' 1.3900 . ?
C48' H48B 0.9500 . ?
C49' C50' 1.3900 . ?
C49' H49B 0.9500 . ?
C50' C51' 1.3900 . ?
C50' H50B 0.9500 . ?
C51' C52 1.498(8) . ?
C52 C53 1.407(13) . ?
C53 C54 1.371(14) . ?
C53 H53A 0.9500 . ?
C54 C55' 1.507(9) . ?
C54 C55 1.528(8) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 H61A 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62A 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64A 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65A 0.9500 . ?
C66 C67 1.510(8) . ?
C61' C62' 1.3900 . ?
C61' C66' 1.3900 . ?
C61' H61B 0.9500 . ?
C62' C63' 1.3900 . ?
C62' H62B 0.9500 . ?
C63' C64' 1.3900 . ?
C63' H63B 0.9500 . ?
C64' C65' 1.3900 . ?
C64' H64B 0.9500 . ?
C65' C66' 1.3900 . ?
C65' H65B 0.9500 . ?
C66' C67 1.511(9) . ?
C67 C68 1.390(11) . ?
C68 C69 1.392(12) . ?
C68 H68A 0.9500 . ?
C69 C70 1.512(11) . ?
C70 C75 1.388(13) . ?
C70 C71 1.402(11) . ?
C71 C72 1.391(12) . ?
C71 H71A 0.9500 . ?
C72 C73 1.370(14) . ?
C72 H72A 0.9500 . ?
C73 C74 1.377(12) . ?
C73 H73A 0.9500 . ?
C74 C75 1.387(11) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
N6 C40 1.278(11) . ?
N6 C40' 1.279(13) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
S3 C44 1.712(8) . ?
S3 C41 1.733(8) . ?
C40 C41 1.476(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(8) . ?
C42 C43 1.438(15) . ?
C42 C45 1.483(10) . ?
C43 C44 1.343(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C55' C56' 1.3900 . ?
C55' C60' 1.3900 . ?
C56' C57' 1.3900 . ?
C56' H56' 0.9500 . ?
C57' C58' 1.3900 . ?
C57' H57' 0.9500 . ?
C58' C59' 1.3900 . ?
C58' H58' 0.9500 . ?
C59' C60' 1.3900 . ?
C59' H59' 0.9500 . ?
C60' H60' 0.9500 . ?
S3' C44' 1.724(9) . ?
S3' C41' 1.728(9) . ?
C40' C41' 1.481(10) . ?
C40' H40' 0.9500 . ?
C41' C42' 1.354(9) . ?
C42' C43' 1.448(19) . ?
C42' C45' 1.477(10) . ?
C43' C44' 1.343(9) . ?
C43' H43' 0.9500 . ?
C44' H44' 0.9500 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
N7 C76 1.086(8) . ?
C76 C77 1.501(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N8 C78 1.103(8) . ?
C78 C79 1.482(8) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
N9 C80 1.096(9) . ?
C80 C81 1.507(9) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Dy1 O8 142.82(19) . . ?
O5 Dy1 O4 71.3(2) . . ?
O8 Dy1 O4 78.59(18) . . ?
O5 Dy1 O1 86.2(2) . . ?
O8 Dy1 O1 70.81(16) . . ?
O4 Dy1 O1 87.2(2) . . ?
O5 Dy1 O8 144.44(18) . 2_656 ?
O8 Dy1 O8 71.52(17) . 2_656 ?
O4 Dy1 O8 141.72(17) . 2_656 ?
O1 Dy1 O8 104.42(16) . 2_656 ?
O5 Dy1 O3 117.53(19) . . ?
O8 Dy1 O3 76.84(16) . . ?
O4 Dy1 O3 80.16(19) . . ?
O1 Dy1 O3 147.01(15) . . ?
O8 Dy1 O3 70.30(15) 2_656 . ?
O5 Dy1 O2 82.24(19) . . ?
O8 Dy1 O2 133.11(17) . . ?
O4 Dy1 O2 121.0(2) . . ?
O1 Dy1 O2 143.36(16) . . ?
O8 Dy1 O2 68.94(16) 2_656 . ?
O3 Dy1 O2 66.93(15) . . ?
O5 Dy1 N1 75.3(2) . . ?
O8 Dy1 N1 118.16(18) . . ?
O4 Dy1 N1 138.5(2) . . ?
O1 Dy1 N1 66.53(18) . . ?
O8 Dy1 N1 78.14(19) 2_656 . ?
O3 Dy1 N1 138.37(19) . . ?
O2 Dy1 N1 76.91(18) . . ?
O5 Dy1 Dy2 121.57(16) . . ?
O8 Dy1 Dy2 92.11(12) . . ?
O4 Dy1 Dy2 120.00(16) . . ?
O1 Dy1 Dy2 145.01(12) . . ?
O8 Dy1 Dy2 40.60(11) 2_656 . ?
O3 Dy1 Dy2 40.47(11) . . ?
O2 Dy1 Dy2 41.03(11) . . ?
N1 Dy1 Dy2 98.17(15) . . ?
O5 Dy1 Dy1 172.87(16) . 2_656 ?
O8 Dy1 Dy1 36.12(12) . 2_656 ?
O4 Dy1 Dy1 111.53(14) . 2_656 ?
O1 Dy1 Dy1 87.36(11) . 2_656 ?
O8 Dy1 Dy1 35.40(10) 2_656 2_656 ?
O3 Dy1 Dy1 69.60(11) . 2_656 ?
O2 Dy1 Dy1 101.19(12) . 2_656 ?
N1 Dy1 Dy1 99.24(15) . 2_656 ?
Dy2 Dy1 Dy1 63.293(12) . 2_656 ?
O5 Dy1 Dy2 119.69(16) . 2_656 ?
O8 Dy1 Dy2 34.03(12) . 2_656 ?
O4 Dy1 Dy2 84.36(16) . 2_656 ?
O1 Dy1 Dy2 37.04(11) . 2_656 ?
O8 Dy1 Dy2 84.02(10) 2_656 2_656 ?
O3 Dy1 Dy2 110.87(11) . 2_656 ?
O2 Dy1 Dy2 152.16(12) . 2_656 ?
N1 Dy1 Dy2 91.57(14) . 2_656 ?
Dy2 Dy1 Dy2 118.479(12) . 2_656 ?
Dy1 Dy1 Dy2 55.185(11) 2_656 2_656 ?
O6 Dy2 O7 73.76(19) . . ?
O6 Dy2 O3 145.17(17) . . ?
O7 Dy2 O3 140.76(18) . . ?
O6 Dy2 O8 131.64(17) . 2_656 ?
O7 Dy2 O8 74.33(17) . 2_656 ?
O3 Dy2 O8 71.75(16) . 2_656 ?
O6 Dy2 O2 137.73(16) . . ?
O7 Dy2 O2 81.83(19) . . ?
O3 Dy2 O2 68.62(16) . . ?
O8 Dy2 O2 70.25(16) 2_656 . ?
O6 Dy2 O1 86.74(17) . 2_656 ?
O7 Dy2 O1 107.01(18) . 2_656 ?
O3 Dy2 O1 78.66(16) . 2_656 ?
O8 Dy2 O1 69.20(16) 2_656 2_656 ?
O2 Dy2 O1 133.93(16) . 2_656 ?
O6 Dy2 N5 79.37(19) . . ?
O7 Dy2 N5 152.0(2) . . ?
O3 Dy2 N5 66.90(18) . . ?
O8 Dy2 N5 131.53(17) 2_656 . ?
O2 Dy2 N5 114.44(19) . . ?
O1 Dy2 N5 78.75(18) 2_656 . ?
O6 Dy2 N3 78.40(19) . . ?
O7 Dy2 N3 86.98(18) . . ?
O3 Dy2 N3 103.07(17) . . ?
O8 Dy2 N3 134.48(17) 2_656 . ?
O2 Dy2 N3 66.17(17) . . ?
O1 Dy2 N3 155.97(17) 2_656 . ?
N5 Dy2 N3 80.01(18) . . ?
O6 Dy2 Dy1 172.09(13) . . ?
O7 Dy2 Dy1 99.17(14) . . ?
O3 Dy2 Dy1 41.63(11) . . ?
O8 Dy2 Dy1 41.19(11) 2_656 . ?
O2 Dy2 Dy1 42.08(11) . . ?
O1 Dy2 Dy1 92.10(12) 2_656 . ?
N5 Dy2 Dy1 108.09(15) . . ?
N3 Dy2 Dy1 105.13(13) . . ?
O6 Dy2 Dy1 114.58(13) . 2_656 ?
O7 Dy2 Dy1 93.09(13) . 2_656 ?
O3 Dy2 Dy1 68.71(11) . 2_656 ?
O8 Dy2 Dy1 33.83(10) 2_656 2_656 ?
O2 Dy2 Dy1 100.47(11) . 2_656 ?
O1 Dy2 Dy1 35.63(12) 2_656 2_656 ?
N5 Dy2 Dy1 105.25(13) . 2_656 ?
N3 Dy2 Dy1 166.50(13) . 2_656 ?
Dy1 Dy2 Dy1 61.522(12) . 2_656 ?
C14 S1 C11 89.9(6) . . ?
C29 S2 C26 90.8(5) . . ?
C8 O1 Dy1 117.6(4) . . ?
C8 O1 Dy2 126.3(4) . 2_656 ?
Dy1 O1 Dy2 107.34(18) . 2_656 ?
C23 O2 Dy2 122.7(5) . . ?
C23 O2 Dy1 137.2(5) . . ?
Dy2 O2 Dy1 96.88(15) . . ?
C38 O3 Dy2 120.0(4) . . ?
C38 O3 Dy1 141.1(5) . . ?
Dy2 O3 Dy1 97.90(16) . . ?
C52 O4 Dy1 135.5(5) . . ?
C54 O5 Dy1 133.7(5) . . ?
C67 O6 Dy2 136.1(4) . . ?
C69 O7 Dy2 135.7(5) . . ?
Dy1 O8 Dy2 112.14(19) . 2_656 ?
Dy1 O8 Dy1 108.48(17) . 2_656 ?
Dy2 O8 Dy1 98.21(16) 2_656 2_656 ?
Dy1 O8 H8 112.4 . . ?
Dy2 O8 H8 112.4 2_656 . ?
Dy1 O8 H8 112.4 2_656 . ?
C9 N1 C1 116.3(7) . . ?
C9 N1 Dy1 115.1(5) . . ?
C1 N1 Dy1 126.9(5) . . ?
C10 N2 C5 121.0(9) . . ?
C16 N3 C24 116.6(6) . . ?
C16 N3 Dy2 128.0(5) . . ?
C24 N3 Dy2 115.4(4) . . ?
C25 N4 C20 119.5(7) . . ?
C31 N5 C39 118.8(6) . . ?
C31 N5 Dy2 127.6(5) . . ?
C39 N5 Dy2 112.8(5) . . ?
N1 C1 C2 122.9(8) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 120.1(8) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C9 116.8(8) . . ?
C3 C4 C5 123.4(7) . . ?
C9 C4 C5 119.8(8) . . ?
C6 C5 N2 125.0(9) . . ?
C6 C5 C4 118.2(7) . . ?
N2 C5 C4 116.7(8) . . ?
C5 C6 C7 121.2(9) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C8 C7 C6 122.7(8) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
O1 C8 C7 123.6(7) . . ?
O1 C8 C9 118.3(7) . . ?
C7 C8 C9 118.0(7) . . ?
N1 C9 C4 123.6(7) . . ?
N1 C9 C8 116.6(6) . . ?
C4 C9 C8 119.8(8) . . ?
N2 C10 C11 120.9(9) . . ?
N2 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 129.5(10) . . ?
C12 C11 S1 111.2(7) . . ?
C10 C11 S1 119.2(8) . . ?
C11 C12 C13 113.3(11) . . ?
C11 C12 C15 125.9(10) . . ?
C13 C12 C15 120.9(10) . . ?
C14 C13 C12 112.3(10) . . ?
C14 C13 H13A 123.9 . . ?
C12 C13 H13A 123.9 . . ?
C13 C14 S1 113.3(9) . . ?
C13 C14 H14 123.4 . . ?
S1 C14 H14 123.4 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 124.3(7) . . ?
N3 C16 H16A 117.8 . . ?
C17 C16 H16A 117.8 . . ?
C18 C17 C16 119.0(8) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 119.8(7) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C18 C19 C24 117.3(7) . . ?
C18 C19 C20 123.5(6) . . ?
C24 C19 C20 119.2(7) . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 N4 125.7(7) . . ?
C19 C20 N4 115.5(7) . . ?
C20 C21 C22 122.5(7) . . ?
C20 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
C23 C22 C21 120.8(7) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
O2 C23 C22 123.2(7) . . ?
O2 C23 C24 118.6(6) . . ?
C22 C23 C24 118.2(6) . . ?
N3 C24 C19 123.0(6) . . ?
N3 C24 C23 116.6(6) . . ?
C19 C24 C23 120.4(6) . . ?
N4 C25 C26 122.6(8) . . ?
N4 C25 H25A 118.7 . . ?
C26 C25 H25A 118.7 . . ?
C27 C26 C25 127.4(8) . . ?
C27 C26 S2 111.9(6) . . ?
C25 C26 S2 120.8(6) . . ?
C26 C27 C28 110.6(9) . . ?
C26 C27 C30 125.1(8) . . ?
C28 C27 C30 124.3(8) . . ?
C29 C28 C27 114.4(8) . . ?
C29 C28 H28A 122.8 . . ?
C27 C28 H28A 122.8 . . ?
C28 C29 S2 112.4(7) . . ?
C28 C29 H29 123.8 . . ?
S2 C29 H29 123.8 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 123.2(8) . . ?
N5 C31 H31A 118.4 . . ?
C32 C31 H31A 118.4 . . ?
C33 C32 C31 118.4(8) . . ?
C33 C32 H32A 120.8 . . ?
C31 C32 H32A 120.8 . . ?
C32 C33 C34 121.1(7) . . ?
C32 C33 H33A 119.5 . . ?
C34 C33 H33A 119.5 . . ?
C33 C34 C35 124.0(7) . . ?
C33 C34 C39 116.8(7) . . ?
C35 C34 C39 119.1(7) . . ?
C36 C35 N6 122.8(7) . . ?
C36 C35 C34 119.7(7) . . ?
N6 C35 C34 117.2(7) . . ?
C35 C36 C37 120.7(8) . . ?
C35 C36 H36A 119.6 . . ?
C37 C36 H36A 119.6 . . ?
C38 C37 C36 121.0(8) . . ?
C38 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
O3 C38 C37 123.1(7) . . ?
O3 C38 C39 117.8(6) . . ?
C37 C38 C39 119.1(6) . . ?
N5 C39 C38 118.2(6) . . ?
N5 C39 C34 121.6(7) . . ?
C38 C39 C34 120.1(7) . . ?
C47 C46 C51 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C51 C46 H46A 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 C52 121.6(13) . . ?
C46 C51 C52 118.4(13) . . ?
C47' C46' C51' 120.0 . . ?
C47' C46' H46B 120.0 . . ?
C51' C46' H46B 120.0 . . ?
C48' C47' C46' 120.0 . . ?
C48' C47' H47B 120.0 . . ?
C46' C47' H47B 120.0 . . ?
C47' C48' C49' 120.0 . . ?
C47' C48' H48B 120.0 . . ?
C49' C48' H48B 120.0 . . ?
C50' C49' C48' 120.0 . . ?
C50' C49' H49B 120.0 . . ?
C48' C49' H49B 120.0 . . ?
C49' C50' C51' 120.0 . . ?
C49' C50' H50B 120.0 . . ?
C51' C50' H50B 120.0 . . ?
C50' C51' C46' 120.0 . . ?
C50' C51' C52 122.7(8) . . ?
C46' C51' C52 117.1(8) . . ?
O4 C52 C53 122.7(7) . . ?
O4 C52 C51' 119.4(8) . . ?
C53 C52 C51' 117.2(8) . . ?
O4 C52 C51 114.3(11) . . ?
C53 C52 C51 123.0(12) . . ?
C51' C52 C51 10.4(14) . . ?
C54 C53 C52 123.8(8) . . ?
C54 C53 H53A 118.1 . . ?
C52 C53 H53A 118.1 . . ?
O5 C54 C53 125.2(7) . . ?
O5 C54 C55' 127.3(11) . . ?
C53 C54 C55' 107.2(11) . . ?
O5 C54 C55 111.3(9) . . ?
C53 C54 C55 123.4(10) . . ?
C55' C54 C55 16.1(12) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C66 C61 H61A 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 C67 122.5(10) . . ?
C61 C66 C67 117.3(11) . . ?
C62' C61' C66' 120.0 . . ?
C62' C61' H61B 120.0 . . ?
C66' C61' H61B 120.0 . . ?
C63' C62' C61' 120.0 . . ?
C63' C62' H62B 120.0 . . ?
C61' C62' H62B 120.0 . . ?
C62' C63' C64' 120.0 . . ?
C62' C63' H63B 120.0 . . ?
C64' C63' H63B 120.0 . . ?
C65' C64' C63' 120.0 . . ?
C65' C64' H64B 120.0 . . ?
C63' C64' H64B 120.0 . . ?
C64' C65' C66' 120.0 . . ?
C64' C65' H65B 120.0 . . ?
C66' C65' H65B 120.0 . . ?
C65' C66' C61' 120.0 . . ?
C65' C66' C67 119.7(12) . . ?
C61' C66' C67 119.9(12) . . ?
O6 C67 C68 123.7(6) . . ?
O6 C67 C66 118.2(8) . . ?
C68 C67 C66 118.0(9) . . ?
O6 C67 C66' 114.1(10) . . ?
C68 C67 C66' 121.5(10) . . ?
C66 C67 C66' 12.7(13) . . ?
C67 C68 C69 125.7(7) . . ?
C67 C68 H68A 117.1 . . ?
C69 C68 H68A 117.1 . . ?
O7 C69 C68 124.0(8) . . ?
O7 C69 C70 116.3(8) . . ?
C68 C69 C70 119.7(7) . . ?
C75 C70 C71 118.5(8) . . ?
C75 C70 C69 119.1(7) . . ?
C71 C70 C69 122.3(8) . . ?
C72 C71 C70 120.1(9) . . ?
C72 C71 H71A 119.9 . . ?
C70 C71 H71A 119.9 . . ?
C73 C72 C71 120.7(8) . . ?
C73 C72 H72A 119.7 . . ?
C71 C72 H72A 119.7 . . ?
C72 C73 C74 119.5(8) . . ?
C72 C73 H73A 120.3 . . ?
C74 C73 H73A 120.3 . . ?
C73 C74 C75 120.9(9) . . ?
C73 C74 H74A 119.6 . . ?
C75 C74 H74A 119.6 . . ?
C74 C75 C70 120.3(8) . . ?
C74 C75 H75A 119.8 . . ?
C70 C75 H75A 119.8 . . ?
C40 N6 C40' 11.5(5) . . ?
C40 N6 C35 119.6(9) . . ?
C40' N6 C35 118.3(11) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 C54 118.7(10) . . ?
C60 C55 C54 121.3(10) . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C44 S3 C41 89.4(5) . . ?
N6 C40 C41 125.5(12) . . ?
N6 C40 H40 117.2 . . ?
C41 C40 H40 117.2 . . ?
C42 C41 C40 129.6(10) . . ?
C42 C41 S3 113.5(6) . . ?
C40 C41 S3 115.7(9) . . ?
C41 C42 C43 110.3(5) . . ?
C41 C42 C45 123.2(13) . . ?
C43 C42 C45 126.5(12) . . ?
C44 C43 C42 112.2(6) . . ?
C44 C43 H43 123.9 . . ?
C42 C43 H43 123.9 . . ?
C43 C44 S3 114.5(7) . . ?
C43 C44 H44 122.7 . . ?
S3 C44 H44 122.7 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C56' C55' C60' 120.0 . . ?
C56' C55' C54 128.6(14) . . ?
C60' C55' C54 110.8(13) . . ?
C57' C56' C55' 120.0 . . ?
C57' C56' H56' 120.0 . . ?
C55' C56' H56' 120.0 . . ?
C58' C57' C56' 120.0 . . ?
C58' C57' H57' 120.0 . . ?
C56' C57' H57' 120.0 . . ?
C59' C58' C57' 120.0 . . ?
C59' C58' H58' 120.0 . . ?
C57' C58' H58' 120.0 . . ?
C60' C59' C58' 120.0 . . ?
C60' C59' H59' 120.0 . . ?
C58' C59' H59' 120.0 . . ?
C59' C60' C55' 120.0 . . ?
C59' C60' H60' 120.0 . . ?
C55' C60' H60' 120.0 . . ?
C44' S3' C41' 89.1(6) . . ?
N6 C40' C41' 115.7(17) . . ?
N6 C40' H40' 122.1 . . ?
C41' C40' H40' 122.1 . . ?
C42' C41' C40' 123.6(15) . . ?
C42' C41' S3' 114.1(7) . . ?
C40' C41' S3' 121.4(13) . . ?
C41' C42' C43' 111.0(6) . . ?
C41' C42' C45' 131(2) . . ?
C43' C42' C45' 118(2) . . ?
C44' C43' C42' 111.3(6) . . ?
C44' C43' H43' 124.3 . . ?
C42' C43' H43' 124.3 . . ?
C43' C44' S3' 114.5(8) . . ?
C43' C44' H44' 122.7 . . ?
S3' C44' H44' 122.7 . . ?
C42' C45' H45D 109.5 . . ?
C42' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C42' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
N7 C76 C77 175(2) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N8 C78 C79 166(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N9 C80 C81 171(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Dy1 Dy2 O6 -111.7(9) . . . . ?
O8 Dy1 Dy2 O6 84.9(9) . . . . ?
O4 Dy1 Dy2 O6 162.9(9) . . . . ?
O1 Dy1 Dy2 O6 26.3(9) . . . . ?
O8 Dy1 Dy2 O6 26.9(9) 2_656 . . . ?
O3 Dy1 Dy2 O6 151.6(9) . . . . ?
O2 Dy1 Dy2 O6 -93.1(9) . . . . ?
N1 Dy1 Dy2 O6 -34.0(9) . . . . ?
Dy1 Dy1 Dy2 O6 62.3(9) 2_656 . . . ?
Dy2 Dy1 Dy2 O6 62.3(9) 2_656 . . . ?
O5 Dy1 Dy2 O7 -85.5(2) . . . . ?
O8 Dy1 Dy2 O7 111.12(18) . . . . ?
O4 Dy1 Dy2 O7 -170.8(2) . . . . ?
O1 Dy1 Dy2 O7 52.5(2) . . . . ?
O8 Dy1 Dy2 O7 53.2(2) 2_656 . . . ?
O3 Dy1 Dy2 O7 177.9(2) . . . . ?
O2 Dy1 Dy2 O7 -66.8(2) . . . . ?
N1 Dy1 Dy2 O7 -7.7(2) . . . . ?
Dy1 Dy1 Dy2 O7 88.55(14) 2_656 . . . ?
Dy2 Dy1 Dy2 O7 88.55(14) 2_656 . . . ?
O5 Dy1 Dy2 O3 96.6(2) . . . . ?
O8 Dy1 Dy2 O3 -66.77(19) . . . . ?
O4 Dy1 Dy2 O3 11.3(2) . . . . ?
O1 Dy1 Dy2 O3 -125.4(3) . . . . ?
O8 Dy1 Dy2 O3 -124.7(2) 2_656 . . . ?
O2 Dy1 Dy2 O3 115.3(2) . . . . ?
N1 Dy1 Dy2 O3 174.4(2) . . . . ?
Dy1 Dy1 Dy2 O3 -89.34(16) 2_656 . . . ?
Dy2 Dy1 Dy2 O3 -89.34(16) 2_656 . . . ?
O5 Dy1 Dy2 O8 -138.6(2) . . . 2_656 ?
O8 Dy1 Dy2 O8 58.0(2) . . . 2_656 ?
O4 Dy1 Dy2 O8 136.0(2) . . . 2_656 ?
O1 Dy1 Dy2 O8 -0.6(2) . . . 2_656 ?
O3 Dy1 Dy2 O8 124.7(2) . . . 2_656 ?
O2 Dy1 Dy2 O8 -120.0(2) . . . 2_656 ?
N1 Dy1 Dy2 O8 -60.9(2) . . . 2_656 ?
Dy1 Dy1 Dy2 O8 35.40(15) 2_656 . . 2_656 ?
Dy2 Dy1 Dy2 O8 35.40(15) 2_656 . . 2_656 ?
O5 Dy1 Dy2 O2 -18.6(2) . . . . ?
O8 Dy1 Dy2 O2 177.9(2) . . . . ?
O4 Dy1 Dy2 O2 -104.0(2) . . . . ?
O1 Dy1 Dy2 O2 119.3(3) . . . . ?
O8 Dy1 Dy2 O2 120.0(2) 2_656 . . . ?
O3 Dy1 Dy2 O2 -115.3(2) . . . . ?
N1 Dy1 Dy2 O2 59.1(2) . . . . ?
Dy1 Dy1 Dy2 O2 155.38(17) 2_656 . . . ?
Dy2 Dy1 Dy2 O2 155.38(17) 2_656 . . . ?
O5 Dy1 Dy2 O1 166.9(2) . . . 2_656 ?
O8 Dy1 Dy2 O1 3.51(15) . . . 2_656 ?
O4 Dy1 Dy2 O1 81.5(2) . . . 2_656 ?
O1 Dy1 Dy2 O1 -55.1(3) . . . 2_656 ?
O8 Dy1 Dy2 O1 -54.5(2) 2_656 . . 2_656 ?
O3 Dy1 Dy2 O1 70.3(2) . . . 2_656 ?
O2 Dy1 Dy2 O1 -174.4(2) . . . 2_656 ?
N1 Dy1 Dy2 O1 -115.33(18) . . . 2_656 ?
Dy1 Dy1 Dy2 O1 -19.05(12) 2_656 . . 2_656 ?
Dy2 Dy1 Dy2 O1 -19.05(12) 2_656 . . 2_656 ?
O5 Dy1 Dy2 N5 88.1(2) . . . . ?
O8 Dy1 Dy2 N5 -75.33(18) . . . . ?
O4 Dy1 Dy2 N5 2.7(2) . . . . ?
O1 Dy1 Dy2 N5 -133.9(2) . . . . ?
O8 Dy1 Dy2 N5 -133.3(2) 2_656 . . . ?
O3 Dy1 Dy2 N5 -8.6(2) . . . . ?
O2 Dy1 Dy2 N5 106.7(2) . . . . ?
N1 Dy1 Dy2 N5 165.8(2) . . . . ?
Dy1 Dy1 Dy2 N5 -97.90(14) 2_656 . . . ?
Dy2 Dy1 Dy2 N5 -97.90(14) 2_656 . . . ?
O5 Dy1 Dy2 N3 3.9(2) . . . . ?
O8 Dy1 Dy2 N3 -159.55(17) . . . . ?
O4 Dy1 Dy2 N3 -81.5(2) . . . . ?
O1 Dy1 Dy2 N3 141.8(2) . . . . ?
O8 Dy1 Dy2 N3 142.5(2) 2_656 . . . ?
O3 Dy1 Dy2 N3 -92.8(2) . . . . ?
O2 Dy1 Dy2 N3 22.5(2) . . . . ?
N1 Dy1 Dy2 N3 81.60(19) . . . . ?
Dy1 Dy1 Dy2 N3 177.88(13) 2_656 . . . ?
Dy2 Dy1 Dy2 N3 177.88(13) 2_656 . . . ?
O5 Dy1 Dy2 Dy1 -174.02(17) . . . 2_656 ?
O8 Dy1 Dy2 Dy1 22.57(11) . . . 2_656 ?
O4 Dy1 Dy2 Dy1 100.60(17) . . . 2_656 ?
O1 Dy1 Dy2 Dy1 -36.04(19) . . . 2_656 ?
O8 Dy1 Dy2 Dy1 -35.40(15) 2_656 . . 2_656 ?
O3 Dy1 Dy2 Dy1 89.34(16) . . . 2_656 ?
O2 Dy1 Dy2 Dy1 -155.38(17) . . . 2_656 ?
N1 Dy1 Dy2 Dy1 -96.27(14) . . . 2_656 ?
Dy2 Dy1 Dy2 Dy1 0.0 2_656 . . 2_656 ?
O5 Dy1 O1 C8 54.6(5) . . . . ?
O8 Dy1 O1 C8 -155.1(5) . . . . ?
O4 Dy1 O1 C8 126.0(5) . . . . ?
O8 Dy1 O1 C8 -91.0(5) 2_656 . . . ?
O3 Dy1 O1 C8 -166.9(5) . . . . ?
O2 Dy1 O1 C8 -17.0(6) . . . . ?
N1 Dy1 O1 C8 -21.0(5) . . . . ?
Dy2 Dy1 O1 C8 -90.5(5) . . . . ?
Dy1 Dy1 O1 C8 -122.3(5) 2_656 . . . ?
Dy2 Dy1 O1 C8 -149.7(6) 2_656 . . . ?
O5 Dy1 O1 Dy2 -155.7(2) . . . 2_656 ?
O8 Dy1 O1 Dy2 -5.43(16) . . . 2_656 ?
O4 Dy1 O1 Dy2 -84.3(2) . . . 2_656 ?
O8 Dy1 O1 Dy2 58.7(2) 2_656 . . 2_656 ?
O3 Dy1 O1 Dy2 -17.2(4) . . . 2_656 ?
O2 Dy1 O1 Dy2 132.7(2) . . . 2_656 ?
N1 Dy1 O1 Dy2 128.7(3) . . . 2_656 ?
Dy2 Dy1 O1 Dy2 59.2(3) . . . 2_656 ?
Dy1 Dy1 O1 Dy2 27.41(15) 2_656 . . 2_656 ?
O6 Dy2 O2 C23 -29.0(6) . . . . ?
O7 Dy2 O2 C23 -83.7(5) . . . . ?
O3 Dy2 O2 C23 122.6(5) . . . . ?
O8 Dy2 O2 C23 -159.9(5) 2_656 . . . ?
O1 Dy2 O2 C23 170.6(4) 2_656 . . . ?
N5 Dy2 O2 C23 72.5(5) . . . . ?
N3 Dy2 O2 C23 6.6(5) . . . . ?
Dy1 Dy2 O2 C23 162.8(6) . . . . ?
Dy1 Dy2 O2 C23 -175.3(5) 2_656 . . . ?
O6 Dy2 O2 Dy1 168.20(19) . . . . ?
O7 Dy2 O2 Dy1 113.52(19) . . . . ?
O3 Dy2 O2 Dy1 -40.17(15) . . . . ?
O8 Dy2 O2 Dy1 37.31(15) 2_656 . . . ?
O1 Dy2 O2 Dy1 7.7(3) 2_656 . . . ?
N5 Dy2 O2 Dy1 -90.3(2) . . . . ?
N3 Dy2 O2 Dy1 -156.2(2) . . . . ?
Dy1 Dy2 O2 Dy1 21.87(15) 2_656 . . . ?
O5 Dy1 O2 C23 5.5(6) . . . . ?
O8 Dy1 O2 C23 -161.4(6) . . . . ?
O4 Dy1 O2 C23 -57.1(7) . . . . ?
O1 Dy1 O2 C23 78.4(7) . . . . ?
O8 Dy1 O2 C23 164.3(6) 2_656 . . . ?
O3 Dy1 O2 C23 -118.9(6) . . . . ?
N1 Dy1 O2 C23 82.2(6) . . . . ?
Dy2 Dy1 O2 C23 -158.5(7) . . . . ?
Dy1 Dy1 O2 C23 179.2(6) 2_656 . . . ?
Dy2 Dy1 O2 C23 149.8(5) 2_656 . . . ?
O5 Dy1 O2 Dy2 164.0(2) . . . . ?
O8 Dy1 O2 Dy2 -2.8(3) . . . . ?
O4 Dy1 O2 Dy2 101.4(2) . . . . ?
O1 Dy1 O2 Dy2 -123.1(2) . . . . ?
O8 Dy1 O2 Dy2 -37.16(15) 2_656 . . . ?
O3 Dy1 O2 Dy2 39.63(15) . . . . ?
N1 Dy1 O2 Dy2 -119.3(2) . . . . ?
Dy1 Dy1 O2 Dy2 -22.30(15) 2_656 . . . ?
Dy2 Dy1 O2 Dy2 -51.7(3) 2_656 . . . ?
O6 Dy2 O3 C38 -2.6(6) . . . . ?
O7 Dy2 O3 C38 167.6(4) . . . . ?
O8 Dy2 O3 C38 136.1(5) 2_656 . . . ?
O2 Dy2 O3 C38 -148.5(5) . . . . ?
O1 Dy2 O3 C38 64.5(4) 2_656 . . . ?
N5 Dy2 O3 C38 -18.0(4) . . . . ?
N3 Dy2 O3 C38 -91.0(5) . . . . ?
Dy1 Dy2 O3 C38 170.9(5) . . . . ?
Dy1 Dy2 O3 C38 100.2(4) 2_656 . . . ?
O6 Dy2 O3 Dy1 -173.4(2) . . . . ?
O7 Dy2 O3 Dy1 -3.3(3) . . . . ?
O8 Dy2 O3 Dy1 -34.74(15) 2_656 . . . ?
O2 Dy2 O3 Dy1 40.60(15) . . . . ?
O1 Dy2 O3 Dy1 -106.36(18) 2_656 . . . ?
N5 Dy2 O3 Dy1 171.1(2) . . . . ?
N3 Dy2 O3 Dy1 98.16(18) . . . . ?
Dy1 Dy2 O3 Dy1 -70.62(12) 2_656 . . . ?
O5 Dy1 O3 C38 85.3(7) . . . . ?
O8 Dy1 O3 C38 -57.9(6) . . . . ?
O4 Dy1 O3 C38 22.5(6) . . . . ?
O1 Dy1 O3 C38 -46.5(8) . . . . ?
O8 Dy1 O3 C38 -132.7(7) 2_656 . . . ?
O2 Dy1 O3 C38 152.5(7) . . . . ?
N1 Dy1 O3 C38 -175.7(6) . . . . ?
Dy2 Dy1 O3 C38 -167.3(7) . . . . ?
Dy1 Dy1 O3 C38 -95.0(6) 2_656 . . . ?
Dy2 Dy1 O3 C38 -57.5(7) 2_656 . . . ?
O5 Dy1 O3 Dy2 -107.4(2) . . . . ?
O8 Dy1 O3 Dy2 109.42(18) . . . . ?
O4 Dy1 O3 Dy2 -170.1(2) . . . . ?
O1 Dy1 O3 Dy2 120.8(3) . . . . ?
O8 Dy1 O3 Dy2 34.61(14) 2_656 . . . ?
O2 Dy1 O3 Dy2 -40.18(16) . . . . ?
N1 Dy1 O3 Dy2 -8.4(3) . . . . ?
Dy1 Dy1 O3 Dy2 72.37(12) 2_656 . . . ?
Dy2 Dy1 O3 Dy2 109.84(12) 2_656 . . . ?
O5 Dy1 O4 C52 -26.0(9) . . . . ?
O8 Dy1 O4 C52 176.1(9) . . . . ?
O1 Dy1 O4 C52 -112.9(9) . . . . ?
O8 Dy1 O4 C52 137.1(8) 2_656 . . . ?
O3 Dy1 O4 C52 97.7(9) . . . . ?
O2 Dy1 O4 C52 42.3(9) . . . . ?
N1 Dy1 O4 C52 -64.0(10) . . . . ?
Dy2 Dy1 O4 C52 90.3(9) . . . . ?
Dy1 Dy1 O4 C52 161.0(9) 2_656 . . . ?
Dy2 Dy1 O4 C52 -150.0(9) 2_656 . . . ?
O8 Dy1 O5 C54 66.6(9) . . . . ?
O4 Dy1 O5 C54 29.0(7) . . . . ?
O1 Dy1 O5 C54 117.4(8) . . . . ?
O8 Dy1 O5 C54 -132.9(7) 2_656 . . . ?
O3 Dy1 O5 C54 -38.6(8) . . . . ?
O2 Dy1 O5 C54 -97.5(8) . . . . ?
N1 Dy1 O5 C54 -175.9(8) . . . . ?
Dy2 Dy1 O5 C54 -85.2(8) . . . . ?
Dy1 Dy1 O5 C54 143.3(10) 2_656 . . . ?
Dy2 Dy1 O5 C54 100.8(8) 2_656 . . . ?
O7 Dy2 O6 C67 11.4(7) . . . . ?
O3 Dy2 O6 C67 -175.1(6) . . . . ?
O8 Dy2 O6 C67 62.0(7) 2_656 . . . ?
O2 Dy2 O6 C67 -45.8(8) . . . . ?
O1 Dy2 O6 C67 120.2(7) 2_656 . . . ?
N5 Dy2 O6 C67 -160.6(7) . . . . ?
N3 Dy2 O6 C67 -78.8(7) . . . . ?
Dy1 Dy2 O6 C67 38.5(14) . . . . ?
Dy1 Dy2 O6 C67 97.3(7) 2_656 . . . ?
O6 Dy2 O7 C69 -8.8(8) . . . . ?
O3 Dy2 O7 C69 177.1(7) . . . . ?
O8 Dy2 O7 C69 -151.9(8) 2_656 . . . ?
O2 Dy2 O7 C69 136.4(8) . . . . ?
O1 Dy2 O7 C69 -90.1(8) 2_656 . . . ?
N5 Dy2 O7 C69 8.0(10) . . . . ?
N3 Dy2 O7 C69 70.0(8) . . . . ?
Dy1 Dy2 O7 C69 174.9(8) . . . . ?
Dy1 Dy2 O7 C69 -123.5(8) 2_656 . . . ?
O5 Dy1 O8 Dy2 60.8(4) . . . 2_656 ?
O4 Dy1 O8 Dy2 96.9(2) . . . 2_656 ?
O1 Dy1 O8 Dy2 5.85(17) . . . 2_656 ?
O8 Dy1 O8 Dy2 -107.4(2) 2_656 . . 2_656 ?
O3 Dy1 O8 Dy2 179.3(2) . . . 2_656 ?
O2 Dy1 O8 Dy2 -141.09(19) . . . 2_656 ?
N1 Dy1 O8 Dy2 -42.5(3) . . . 2_656 ?
Dy2 Dy1 O8 Dy2 -142.93(16) . . . 2_656 ?
Dy1 Dy1 O8 Dy2 -107.4(2) 2_656 . . 2_656 ?
O5 Dy1 O8 Dy1 168.2(3) . . . 2_656 ?
O4 Dy1 O8 Dy1 -155.8(2) . . . 2_656 ?
O1 Dy1 O8 Dy1 113.2(2) . . . 2_656 ?
O8 Dy1 O8 Dy1 0.0 2_656 . . 2_656 ?
O3 Dy1 O8 Dy1 -73.33(19) . . . 2_656 ?
O2 Dy1 O8 Dy1 -33.7(3) . . . 2_656 ?
N1 Dy1 O8 Dy1 64.9(3) . . . 2_656 ?
Dy2 Dy1 O8 Dy1 -35.56(16) . . . 2_656 ?
Dy2 Dy1 O8 Dy1 107.4(2) 2_656 . . 2_656 ?
O5 Dy1 N1 C9 -73.9(5) . . . . ?
O8 Dy1 N1 C9 68.7(6) . . . . ?
O4 Dy1 N1 C9 -36.8(7) . . . . ?
O1 Dy1 N1 C9 18.4(5) . . . . ?
O8 Dy1 N1 C9 130.0(5) 2_656 . . . ?
O3 Dy1 N1 C9 171.0(4) . . . . ?
O2 Dy1 N1 C9 -159.1(5) . . . . ?
Dy2 Dy1 N1 C9 165.5(5) . . . . ?
Dy1 Dy1 N1 C9 101.4(5) 2_656 . . . ?
Dy2 Dy1 N1 C9 46.5(5) 2_656 . . . ?
O5 Dy1 N1 C1 90.2(7) . . . . ?
O8 Dy1 N1 C1 -127.3(7) . . . . ?
O4 Dy1 N1 C1 127.3(7) . . . . ?
O1 Dy1 N1 C1 -177.6(7) . . . . ?
O8 Dy1 N1 C1 -65.9(7) 2_656 . . . ?
O3 Dy1 N1 C1 -24.9(8) . . . . ?
O2 Dy1 N1 C1 4.9(7) . . . . ?
Dy2 Dy1 N1 C1 -30.4(7) . . . . ?
Dy1 Dy1 N1 C1 -94.5(7) 2_656 . . . ?
Dy2 Dy1 N1 C1 -149.5(7) 2_656 . . . ?
O6 Dy2 N3 C16 -26.9(6) . . . . ?
O7 Dy2 N3 C16 -100.9(6) . . . . ?
O3 Dy2 N3 C16 117.5(6) . . . . ?
O8 Dy2 N3 C16 -165.4(5) 2_656 . . . ?
O2 Dy2 N3 C16 176.7(6) . . . . ?
O1 Dy2 N3 C16 26.0(8) 2_656 . . . ?
N5 Dy2 N3 C16 54.2(6) . . . . ?
Dy1 Dy2 N3 C16 160.4(6) . . . . ?
Dy1 Dy2 N3 C16 168.4(4) 2_656 . . . ?
O6 Dy2 N3 C24 151.9(5) . . . . ?
O7 Dy2 N3 C24 77.9(5) . . . . ?
O3 Dy2 N3 C24 -63.7(5) . . . . ?
O8 Dy2 N3 C24 13.4(6) 2_656 . . . ?
O2 Dy2 N3 C24 -4.5(4) . . . . ?
O1 Dy2 N3 C24 -155.2(4) 2_656 . . . ?
N5 Dy2 N3 C24 -127.0(5) . . . . ?
Dy1 Dy2 N3 C24 -20.8(5) . . . . ?
Dy1 Dy2 N3 C24 -12.8(9) 2_656 . . . ?
O6 Dy2 N5 C31 14.3(6) . . . . ?
O7 Dy2 N5 C31 -2.0(9) . . . . ?
O3 Dy2 N5 C31 -174.5(7) . . . . ?
O8 Dy2 N5 C31 151.8(6) 2_656 . . . ?
O2 Dy2 N5 C31 -123.5(6) . . . . ?
O1 Dy2 N5 C31 103.1(7) 2_656 . . . ?
N3 Dy2 N5 C31 -65.6(6) . . . . ?
Dy1 Dy2 N5 C31 -168.4(6) . . . . ?
Dy1 Dy2 N5 C31 127.1(6) 2_656 . . . ?
O6 Dy2 N5 C39 -155.1(5) . . . . ?
O7 Dy2 N5 C39 -171.5(5) . . . . ?
O3 Dy2 N5 C39 16.0(4) . . . . ?
O8 Dy2 N5 C39 -17.7(6) 2_656 . . . ?
O2 Dy2 N5 C39 67.0(5) . . . . ?
O1 Dy2 N5 C39 -66.4(5) 2_656 . . . ?
N3 Dy2 N5 C39 124.9(5) . . . . ?
Dy1 Dy2 N5 C39 22.2(5) . . . . ?
Dy1 Dy2 N5 C39 -42.3(5) 2_656 . . . ?
C9 N1 C1 C2 -1.8(12) . . . . ?
Dy1 N1 C1 C2 -165.7(6) . . . . ?
N1 C1 C2 C3 0.7(14) . . . . ?
C1 C2 C3 C4 0.4(15) . . . . ?
C2 C3 C4 C9 -0.3(14) . . . . ?
C2 C3 C4 C5 178.4(10) . . . . ?
C10 N2 C5 C6 -26.6(17) . . . . ?
C10 N2 C5 C4 157.3(11) . . . . ?
C3 C4 C5 C6 -175.8(10) . . . . ?
C9 C4 C5 C6 2.9(14) . . . . ?
C3 C4 C5 N2 0.6(15) . . . . ?
C9 C4 C5 N2 179.3(8) . . . . ?
N2 C5 C6 C7 179.3(9) . . . . ?
C4 C5 C6 C7 -4.6(15) . . . . ?
C5 C6 C7 C8 1.1(15) . . . . ?
Dy1 O1 C8 C7 -157.9(7) . . . . ?
Dy2 O1 C8 C7 58.9(10) 2_656 . . . ?
Dy1 O1 C8 C9 23.1(9) . . . . ?
Dy2 O1 C8 C9 -120.2(6) 2_656 . . . ?
C6 C7 C8 O1 -175.0(8) . . . . ?
C6 C7 C8 C9 4.1(13) . . . . ?
C1 N1 C9 C4 1.8(12) . . . . ?
Dy1 N1 C9 C4 167.6(6) . . . . ?
C1 N1 C9 C8 -179.9(7) . . . . ?
Dy1 N1 C9 C8 -14.1(9) . . . . ?
C3 C4 C9 N1 -0.8(13) . . . . ?
C5 C4 C9 N1 -179.6(8) . . . . ?
C3 C4 C9 C8 -179.0(8) . . . . ?
C5 C4 C9 C8 2.2(13) . . . . ?
O1 C8 C9 N1 -4.9(11) . . . . ?
C7 C8 C9 N1 176.0(7) . . . . ?
O1 C8 C9 C4 173.5(7) . . . . ?
C7 C8 C9 C4 -5.6(12) . . . . ?
C5 N2 C10 C11 174.5(10) . . . . ?
N2 C10 C11 C12 -178.4(12) . . . . ?
N2 C10 C11 S1 -1.9(16) . . . . ?
C14 S1 C11 C12 -0.8(10) . . . . ?
C14 S1 C11 C10 -177.9(10) . . . . ?
C10 C11 C12 C13 176.1(12) . . . . ?
S1 C11 C12 C13 -0.7(14) . . . . ?
C10 C11 C12 C15 -4(2) . . . . ?
S1 C11 C12 C15 179.1(12) . . . . ?
C11 C12 C13 C14 2.4(17) . . . . ?
C15 C12 C13 C14 -177.5(14) . . . . ?
C12 C13 C14 S1 -3.0(16) . . . . ?
C11 S1 C14 C13 2.2(12) . . . . ?
C24 N3 C16 C17 0.7(11) . . . . ?
Dy2 N3 C16 C17 179.4(6) . . . . ?
N3 C16 C17 C18 -0.9(12) . . . . ?
C16 C17 C18 C19 -0.4(12) . . . . ?
C17 C18 C19 C24 1.8(11) . . . . ?
C17 C18 C19 C20 -178.6(7) . . . . ?
C18 C19 C20 C21 -179.9(7) . . . . ?
C24 C19 C20 C21 -0.3(10) . . . . ?
C18 C19 C20 N4 3.1(10) . . . . ?
C24 C19 C20 N4 -177.3(6) . . . . ?
C25 N4 C20 C21 9.0(12) . . . . ?
C25 N4 C20 C19 -174.3(7) . . . . ?
C19 C20 C21 C22 1.3(12) . . . . ?
N4 C20 C21 C22 177.9(7) . . . . ?
C20 C21 C22 C23 0.5(13) . . . . ?
Dy2 O2 C23 C22 171.5(6) . . . . ?
Dy1 O2 C23 C22 -34.0(11) . . . . ?
Dy2 O2 C23 C24 -8.1(8) . . . . ?
Dy1 O2 C23 C24 146.3(5) . . . . ?
C21 C22 C23 O2 177.2(7) . . . . ?
C21 C22 C23 C24 -3.2(11) . . . . ?
C16 N3 C24 C19 0.9(10) . . . . ?
Dy2 N3 C24 C19 -178.1(5) . . . . ?
C16 N3 C24 C23 -178.5(6) . . . . ?
Dy2 N3 C24 C23 2.6(7) . . . . ?
C18 C19 C24 N3 -2.1(10) . . . . ?
C20 C19 C24 N3 178.3(6) . . . . ?
C18 C19 C24 C23 177.3(6) . . . . ?
C20 C19 C24 C23 -2.4(10) . . . . ?
O2 C23 C24 N3 3.1(9) . . . . ?
C22 C23 C24 N3 -176.5(6) . . . . ?
O2 C23 C24 C19 -176.3(6) . . . . ?
C22 C23 C24 C19 4.1(10) . . . . ?
C20 N4 C25 C26 -177.6(7) . . . . ?
N4 C25 C26 C27 167.5(8) . . . . ?
N4 C25 C26 S2 -12.4(11) . . . . ?
C29 S2 C26 C27 -1.0(7) . . . . ?
C29 S2 C26 C25 178.9(7) . . . . ?
C25 C26 C27 C28 -178.3(8) . . . . ?
S2 C26 C27 C28 1.6(10) . . . . ?
C25 C26 C27 C30 3.3(15) . . . . ?
S2 C26 C27 C30 -176.8(8) . . . . ?
C26 C27 C28 C29 -1.6(13) . . . . ?
C30 C27 C28 C29 176.9(10) . . . . ?
C27 C28 C29 S2 0.8(12) . . . . ?
C26 S2 C29 C28 0.1(9) . . . . ?
C39 N5 C31 C32 1.1(12) . . . . ?
Dy2 N5 C31 C32 -167.8(6) . . . . ?
N5 C31 C32 C33 0.4(14) . . . . ?
C31 C32 C33 C34 -0.4(14) . . . . ?
C32 C33 C34 C35 178.4(8) . . . . ?
C32 C33 C34 C39 -0.9(12) . . . . ?
C33 C34 C35 C36 176.1(8) . . . . ?
C39 C34 C35 C36 -4.6(11) . . . . ?
C33 C34 C35 N6 1.8(11) . . . . ?
C39 C34 C35 N6 -178.8(6) . . . . ?
N6 C35 C36 C37 176.2(7) . . . . ?
C34 C35 C36 C37 2.3(12) . . . . ?
C35 C36 C37 C38 -0.1(13) . . . . ?
Dy2 O3 C38 C37 -162.2(6) . . . . ?
Dy1 O3 C38 C37 3.3(11) . . . . ?
Dy2 O3 C38 C39 18.3(8) . . . . ?
Dy1 O3 C38 C39 -176.2(5) . . . . ?
C36 C37 C38 O3 -179.2(7) . . . . ?
C36 C37 C38 C39 0.3(11) . . . . ?
C31 N5 C39 C38 175.7(7) . . . . ?
Dy2 N5 C39 C38 -13.8(8) . . . . ?
C31 N5 C39 C34 -2.6(11) . . . . ?
Dy2 N5 C39 C34 167.9(5) . . . . ?
O3 C38 C39 N5 -1.5(10) . . . . ?
C37 C38 C39 N5 179.0(7) . . . . ?
O3 C38 C39 C34 176.8(6) . . . . ?
C37 C38 C39 C34 -2.7(10) . . . . ?
C33 C34 C39 N5 2.5(11) . . . . ?
C35 C34 C39 N5 -176.9(7) . . . . ?
C33 C34 C39 C38 -175.8(7) . . . . ?
C35 C34 C39 C38 4.8(11) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C49 C50 C51 C52 -178(3) . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C46 C51 C52 178(2) . . . . ?
C51' C46' C47' C48' 0.0 . . . . ?
C46' C47' C48' C49' 0.0 . . . . ?
C47' C48' C49' C50' 0.0 . . . . ?
C48' C49' C50' C51' 0.0 . . . . ?
C49' C50' C51' C46' 0.0 . . . . ?
C49' C50' C51' C52 -174.8(13) . . . . ?
C47' C46' C51' C50' 0.0 . . . . ?
C47' C46' C51' C52 175.0(12) . . . . ?
Dy1 O4 C52 C53 17.6(16) . . . . ?
Dy1 O4 C52 C51' -171.7(8) . . . . ?
Dy1 O4 C52 C51 -161.6(13) . . . . ?
C50' C51' C52 O4 161.5(9) . . . . ?
C46' C51' C52 O4 -13.4(15) . . . . ?
C50' C51' C52 C53 -27.3(14) . . . . ?
C46' C51' C52 C53 157.8(10) . . . . ?
C50' C51' C52 C51 99(6) . . . . ?
C46' C51' C52 C51 -76(6) . . . . ?
C50 C51 C52 O4 133.2(18) . . . . ?
C46 C51 C52 O4 -44(2) . . . . ?
C50 C51 C52 C53 -46(3) . . . . ?
C46 C51 C52 C53 136.3(13) . . . . ?
C50 C51 C52 C51' -105(6) . . . . ?
C46 C51 C52 C51' 77(6) . . . . ?
O4 C52 C53 C54 4.0(17) . . . . ?
C51' C52 C53 C54 -166.9(11) . . . . ?
C51 C52 C53 C54 -176.8(15) . . . . ?
Dy1 O5 C54 C53 -24.7(14) . . . . ?
Dy1 O5 C54 C55' 160.6(17) . . . . ?
Dy1 O5 C54 C55 159.2(8) . . . . ?
C52 C53 C54 O5 -0.4(17) . . . . ?
C52 C53 C54 C55' 175.2(16) . . . . ?
C52 C53 C54 C55 175.2(11) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C64 C65 C66 C67 175.0(13) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C61 C66 C67 -175.2(13) . . . . ?
C66' C61' C62' C63' 0.0 . . . . ?
C61' C62' C63' C64' 0.0 . . . . ?
C62' C63' C64' C65' 0.0 . . . . ?
C63' C64' C65' C66' 0.0 . . . . ?
C64' C65' C66' C61' 0.0 . . . . ?
C64' C65' C66' C67 -173.0(18) . . . . ?
C62' C61' C66' C65' 0.0 . . . . ?
C62' C61' C66' C67 173.0(18) . . . . ?
Dy2 O6 C67 C68 -11.7(13) . . . . ?
Dy2 O6 C67 C66 171.9(8) . . . . ?
Dy2 O6 C67 C66' 158.5(11) . . . . ?
C65 C66 C67 O6 -172.2(10) . . . . ?
C61 C66 C67 O6 2.9(15) . . . . ?
C65 C66 C67 C68 11.2(16) . . . . ?
C61 C66 C67 C68 -173.7(11) . . . . ?
C65 C66 C67 C66' -98(6) . . . . ?
C61 C66 C67 C66' 77(5) . . . . ?
C65' C66' C67 O6 -149.1(13) . . . . ?
C61' C66' C67 O6 37.8(16) . . . . ?
C65' C66' C67 C68 21(2) . . . . ?
C61' C66' C67 C68 -151.7(11) . . . . ?
C65' C66' C67 C66 99(6) . . . . ?
C61' C66' C67 C66 -74(5) . . . . ?
O6 C67 C68 C69 3.4(15) . . . . ?
C66 C67 C68 C69 179.8(11) . . . . ?
C66' C67 C68 C69 -166.1(13) . . . . ?
Dy2 O7 C69 C68 6.5(14) . . . . ?
Dy2 O7 C69 C70 -173.8(5) . . . . ?
C67 C68 C69 O7 -1.0(15) . . . . ?
C67 C68 C69 C70 179.4(8) . . . . ?
O7 C69 C70 C75 -6.4(12) . . . . ?
C68 C69 C70 C75 173.3(9) . . . . ?
O7 C69 C70 C71 172.4(8) . . . . ?
C68 C69 C70 C71 -7.9(14) . . . . ?
C75 C70 C71 C72 -0.1(14) . . . . ?
C69 C70 C71 C72 -179.0(9) . . . . ?
C70 C71 C72 C73 1.4(15) . . . . ?
C71 C72 C73 C74 -1.7(16) . . . . ?
C72 C73 C74 C75 0.8(16) . . . . ?
C73 C74 C75 C70 0.5(16) . . . . ?
C71 C70 C75 C74 -0.8(14) . . . . ?
C69 C70 C75 C74 178.1(9) . . . . ?
C36 C35 N6 C40 29.3(12) . . . . ?
C34 C35 N6 C40 -156.6(9) . . . . ?
C36 C35 N6 C40' 42.4(12) . . . . ?
C34 C35 N6 C40' -143.5(10) . . . . ?
O5 C54 C55 C56 -155.8(9) . . . . ?
C53 C54 C55 C56 28.0(16) . . . . ?
C55' C54 C55 C56 28(6) . . . . ?
O5 C54 C55 C60 21.9(13) . . . . ?
C53 C54 C55 C60 -154.3(10) . . . . ?
C55' C54 C55 C60 -154(7) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C54 C55 C56 C57 177.8(14) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C54 C55 C60 C59 -177.7(14) . . . . ?
C40' N6 C40 C41 93(6) . . . . ?
C35 N6 C40 C41 -179.5(3) . . . . ?
N6 C40 C41 C42 -176.0(9) . . . . ?
N6 C40 C41 S3 16.8(10) . . . . ?
C44 S3 C41 C42 0.5(3) . . . . ?
C44 S3 C41 C40 169.8(5) . . . . ?
C40 C41 C42 C43 -167.8(5) . . . . ?
S3 C41 C42 C43 -0.4(3) . . . . ?
C40 C41 C42 C45 12.7(6) . . . . ?
S3 C41 C42 C45 -179.9(4) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C45 C42 C43 C44 179.5(5) . . . . ?
C42 C43 C44 S3 0.3(7) . . . . ?
C41 S3 C44 C43 -0.5(5) . . . . ?
O5 C54 C55' C56' -156.7(14) . . . . ?
C53 C54 C55' C56' 28(2) . . . . ?
C55 C54 C55' C56' -152(8) . . . . ?
O5 C54 C55' C60' 15(2) . . . . ?
C53 C54 C55' C60' -160.5(11) . . . . ?
C55 C54 C55' C60' 20(6) . . . . ?
C60' C55' C56' C57' 0.0 . . . . ?
C54 C55' C56' C57' 171(3) . . . . ?
C55' C56' C57' C58' 0.0 . . . . ?
C56' C57' C58' C59' 0.0 . . . . ?
C57' C58' C59' C60' 0.0 . . . . ?
C58' C59' C60' C55' 0.0 . . . . ?
C56' C55' C60' C59' 0.0 . . . . ?
C54 C55' C60' C59' -173(2) . . . . ?
C40 N6 C40' C41' -81(6) . . . . ?
C35 N6 C40' C41' 179.9(3) . . . . ?
N6 C40' C41' C42' 155.9(11) . . . . ?
N6 C40' C41' S3' -36.3(13) . . . . ?
C44' S3' C41' C42' -0.2(3) . . . . ?
C44' S3' C41' C40' -169.2(8) . . . . ?
C40' C41' C42' C43' 168.8(6) . . . . ?
S3' C41' C42' C43' 0.2(3) . . . . ?
C40' C41' C42' C45' -11.1(7) . . . . ?
S3' C41' C42' C45' -179.7(4) . . . . ?
C41' C42' C43' C44' 0.0(5) . . . . ?
C45' C42' C43' C44' 179.9(5) . . . . ?
C42' C43' C44' S3' -0.2(7) . . . . ?
C41' S3' C44' C43' 0.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.462
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.159
####################################################################### 
# 
# 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_shelx_sq
_database_code_depnum_ccdc_archive 'CCDC 1480883'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C158 H124 Ho4 N16 O16 S6'
_chemical_formula_weight         3354.80

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'
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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1618(9)
_cell_length_b                   16.1596(9)
_cell_length_c                   16.5171(11)
_cell_angle_alpha                77.286(6)
_cell_angle_beta                 70.591(5)
_cell_angle_gamma                76.910(6)
_cell_volume                     3671.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9044
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.286
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_T_max  0.7679
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            39975
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.118
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12845
_reflns_number_gt                10457
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+3.4935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12845
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
Ho1 Ho 0.42700(2) 0.56486(2) 0.09013(2) 0.02933(8) Uani 1 1 d . . . . .
Ho2 Ho 0.35386(2) 0.36966(2) 0.09480(2) 0.03030(8) Uani 1 1 d . . . . .
S1 S 0.07254(17) 1.10451(17) -0.1277(2) 0.1270(12) Uani 1 1 d . . . . .
S2 S -0.23582(10) 0.52268(12) 0.57095(10) 0.0560(4) Uani 1 1 d . . . . .
O1 O 0.4921(2) 0.6843(2) 0.0008(2) 0.0394(8) Uani 1 1 d . . . . .
O2 O 0.2865(2) 0.5008(2) 0.1465(2) 0.0357(8) Uani 1 1 d . . . . .
O3 O 0.4562(2) 0.4164(2) 0.1479(2) 0.0333(7) Uani 1 1 d . . . . .
O4 O 0.3377(2) 0.6586(2) 0.1860(3) 0.0454(9) Uani 1 1 d . . . . .
O5 O 0.5126(3) 0.5712(2) 0.1812(2) 0.0430(9) Uani 1 1 d . . . . .
O6 O 0.2510(2) 0.4222(2) 0.0110(2) 0.0397(8) Uani 1 1 d . . . . .
O7 O 0.3043(2) 0.2524(2) 0.0794(2) 0.0401(8) Uani 1 1 d . . . . .
O8 O 0.4194(2) 0.4808(2) -0.0073(2) 0.0298(7) Uani 1 1 d . . . . .
H8 H 0.3776 0.5122 -0.0439 0.036 Uiso 1 1 calc R U . . .
N1 N 0.3162(3) 0.6646(3) 0.0142(3) 0.0427(10) Uani 1 1 d . . . . .
N2 N 0.2338(4) 0.9661(4) -0.1026(5) 0.0766(18) Uani 1 1 d . . . . .
N3 N 0.2057(3) 0.3609(3) 0.2256(3) 0.0347(9) Uani 1 1 d . . . . .
N4 N -0.0574(3) 0.5319(3) 0.4142(3) 0.0453(11) Uani 1 1 d . . . . .
N5 N 0.4197(3) 0.2541(3) 0.1985(3) 0.0398(10) Uani 1 1 d . . . . .
N6 N 0.6909(3) 0.1666(3) 0.3107(3) 0.0544(13) Uani 1 1 d . . . . .
C1 C 0.2280(4) 0.6536(4) 0.0195(4) 0.0525(15) Uani 1 1 d . . . . .
H1A H 0.2102 0.5984 0.0421 0.063 Uiso 1 1 calc R U . . .
C2 C 0.1618(4) 0.7220(4) -0.0079(4) 0.0581(16) Uani 1 1 d . . . . .
H2A H 0.1010 0.7120 -0.0039 0.070 Uiso 1 1 calc R U . . .
C3 C 0.1844(4) 0.8001(5) -0.0391(5) 0.0639(18) Uani 1 1 d . . . . .
H3A H 0.1399 0.8456 -0.0576 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2719(4) 0.8150(4) -0.0445(4) 0.0561(16) Uani 1 1 d . . . . .
C5 C 0.3005(5) 0.8974(4) -0.0762(5) 0.0660(18) Uani 1 1 d . . . . .
C6 C 0.3877(4) 0.9075(4) -0.0723(5) 0.0629(17) Uani 1 1 d . . . . .
H6A H 0.4049 0.9632 -0.0884 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4514(4) 0.8366(4) -0.0448(4) 0.0531(15) Uani 1 1 d . . . . .
H7A H 0.5110 0.8455 -0.0441 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4289(4) 0.7566(4) -0.0195(4) 0.0470(13) Uani 1 1 d . . . . .
C9 C 0.3360(3) 0.7444(3) -0.0156(3) 0.0410(12) Uani 1 1 d . . . . .
C10 C 0.2598(5) 1.0327(5) -0.1521(6) 0.082(2) Uani 1 1 d . . . . .
H10A H 0.3256 1.0355 -0.1750 0.098 Uiso 1 1 calc R U . . .
C11 C 0.1916(5) 1.1062(5) -0.1756(6) 0.078(2) Uani 1 1 d . . . . .
C12 C 0.2083(7) 1.1834(5) -0.2277(6) 0.087(2) Uani 1 1 d . . . . .
C13 C 0.1258(6) 1.2424(5) -0.2287(6) 0.085(2) Uani 1 1 d . . . . .
H13A H 0.1243 1.2991 -0.2605 0.103 Uiso 1 1 calc R U . . .
C14 C 0.0473(7) 1.2076(6) -0.1777(7) 0.108(3) Uani 1 1 d . . . . .
H14 H -0.0155 1.2380 -0.1707 0.130 Uiso 1 1 calc R U . . .
C15 C 0.3013(7) 1.2063(7) -0.2804(8) 0.138(5) Uani 1 1 d . . . . .
H15A H 0.2927 1.2654 -0.3111 0.207 Uiso 1 1 calc R U . . .
H15B H 0.3405 1.2019 -0.2425 0.207 Uiso 1 1 calc R U . . .
H15C H 0.3326 1.1668 -0.3228 0.207 Uiso 1 1 calc R U . . .
C16 C 0.1672(4) 0.2921(3) 0.2680(3) 0.0399(12) Uani 1 1 d . . . . .
H16A H 0.1971 0.2385 0.2488 0.048 Uiso 1 1 calc R U . . .
C17 C 0.0849(4) 0.2930(4) 0.3395(4) 0.0496(14) Uani 1 1 d . . . . .
H17A H 0.0616 0.2411 0.3685 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0390(4) 0.3693(4) 0.3665(4) 0.0476(14) Uani 1 1 d . . . . .
H18A H -0.0167 0.3712 0.4149 0.057 Uiso 1 1 calc R U . . .
C19 C 0.0749(3) 0.4459(3) 0.3222(3) 0.0394(12) Uani 1 1 d . . . . .
C20 C 0.0293(3) 0.5294(4) 0.3449(4) 0.0418(12) Uani 1 1 d . . . . .
C21 C 0.0696(4) 0.5984(4) 0.2968(4) 0.0475(14) Uani 1 1 d . . . . .
H21A H 0.0383 0.6541 0.3093 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1551(3) 0.5912(4) 0.2298(4) 0.0434(13) Uani 1 1 d . . . . .
H22A H 0.1805 0.6417 0.1989 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2034(3) 0.5121(3) 0.2078(3) 0.0359(11) Uani 1 1 d . . . . .
C24 C 0.1606(3) 0.4383(3) 0.2529(3) 0.0336(11) Uani 1 1 d . . . . .
C25 C -0.0958(4) 0.6023(4) 0.4432(4) 0.0562(16) Uani 1 1 d . . . . .
H25A H -0.0646 0.6508 0.4195 0.067 Uiso 1 1 calc R U . . .
C26 C -0.1861(4) 0.6111(4) 0.5115(4) 0.0543(15) Uani 1 1 d . . . . .
C27 C -0.2406(4) 0.6865(5) 0.5379(4) 0.0625(17) Uani 1 1 d . . . . .
C28 C -0.3235(5) 0.6692(6) 0.6055(4) 0.076(2) Uani 1 1 d . . . . .
H28A H -0.3703 0.7133 0.6318 0.091 Uiso 1 1 calc R U . . .
C29 C -0.3308(4) 0.5856(6) 0.6298(4) 0.0656(19) Uani 1 1 d . . . . .
H29 H -0.3825 0.5642 0.6743 0.079 Uiso 1 1 calc R U . . .
C30 C -0.2165(6) 0.7760(5) 0.5004(5) 0.083(2) Uani 1 1 d . . . . .
H30A H -0.2668 0.8185 0.5304 0.124 Uiso 1 1 calc R U . . .
H30B H -0.1562 0.7792 0.5084 0.124 Uiso 1 1 calc R U . . .
H30C H -0.2108 0.7880 0.4382 0.124 Uiso 1 1 calc R U . . .
C31 C 0.3991(4) 0.1763(4) 0.2283(4) 0.0499(14) Uani 1 1 d . . . . .
H31A H 0.3459 0.1633 0.2182 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4507(4) 0.1114(4) 0.2740(4) 0.0567(16) Uani 1 1 d . . . . .
H32A H 0.4312 0.0569 0.2962 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5293(4) 0.1275(4) 0.2862(4) 0.0533(15) Uani 1 1 d . . . . .
H33A H 0.5665 0.0834 0.3151 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5553(3) 0.2097(3) 0.2557(3) 0.0394(12) Uani 1 1 d . . . . .
C35 C 0.6363(4) 0.2314(4) 0.2653(3) 0.0434(13) Uani 1 1 d . . . . .
C36 C 0.6540(4) 0.3144(4) 0.2368(3) 0.0440(13) Uani 1 1 d . . . . .
H36A H 0.7079 0.3292 0.2438 0.053 Uiso 1 1 calc R U . . .
C37 C 0.5939(4) 0.3777(4) 0.1974(3) 0.0402(12) Uani 1 1 d . . . . .
H37A H 0.6072 0.4347 0.1796 0.048 Uiso 1 1 calc R U . . .
C38 C 0.5156(3) 0.3585(3) 0.1841(3) 0.0328(11) Uani 1 1 d . . . . .
C39 C 0.4969(3) 0.2725(3) 0.2126(3) 0.0361(11) Uani 1 1 d . . . . .
C40 C 0.7790(4) 0.1669(4) 0.2902(4) 0.0537(15) Uani 1 1 d D . . . .
H40A H 0.8076 0.2049 0.2404 0.064 Uiso 1 1 calc R U . A 1
S3 S 0.7900(2) 0.0398(2) 0.4300(2) 0.1038(15) Uani 0.741(6) 1 d D U P B 1
C41 C 0.8382(6) 0.1099(4) 0.3416(5) 0.053(2) Uani 0.741(6) 1 d D U P B 1
C42 C 0.9322(8) 0.1031(7) 0.3288(7) 0.094(3) Uani 0.741(6) 1 d D U P B 1
C43 C 0.9668(8) 0.0404(6) 0.3918(6) 0.068(3) Uani 0.741(6) 1 d D U P B 1
H43 H 1.0309 0.0272 0.3925 0.082 Uiso 0.741(6) 1 calc R U P B 1
C44 C 0.8962(6) 0.0030(6) 0.4492(6) 0.083(3) Uani 0.741(6) 1 d D U P B 1
H44 H 0.9047 -0.0403 0.4966 0.100 Uiso 0.741(6) 1 calc R U P B 1
C45 C 0.9953(8) 0.1563(8) 0.2550(8) 0.105(4) Uani 0.741(6) 1 d D U P B 1
H45A H 0.9882 0.1504 0.1998 0.158 Uiso 0.741(6) 1 calc R U P B 1
H45B H 1.0615 0.1361 0.2545 0.158 Uiso 0.741(6) 1 calc R U P B 1
H45C H 0.9772 0.2168 0.2629 0.158 Uiso 0.741(6) 1 calc R U P B 1
S3' S 0.9484(8) 0.1153(8) 0.3216(8) 0.094(3) Uani 0.259(6) 1 d D . P B 2
C41' C 0.8391(11) 0.0914(9) 0.3298(12) 0.053(2) Uani 0.259(6) 1 d D . P B 2
C42' C 0.8131(15) 0.0145(11) 0.3747(12) 0.1038(15) Uani 0.259(6) 1 d D . P B 2
C43' C 0.8884(16) -0.0365(17) 0.4097(16) 0.083(3) Uani 0.259(6) 1 d D . P B 2
H43' H 0.8904 -0.0923 0.4434 0.100 Uiso 0.259(6) 1 calc R U P B 2
C44' C 0.955(2) 0.0149(11) 0.3827(14) 0.068(3) Uani 0.259(6) 1 d D . P B 2
H44' H 1.0108 -0.0070 0.3992 0.082 Uiso 0.259(6) 1 calc R U P B 2
C45' C 0.7252(17) -0.023(2) 0.392(2) 0.105(4) Uani 0.259(6) 1 d D . P B 2
H45D H 0.6697 0.0162 0.4215 0.158 Uiso 0.259(6) 1 calc R U P B 2
H45E H 0.7298 -0.0788 0.4290 0.158 Uiso 0.259(6) 1 calc R U P B 2
H45F H 0.7186 -0.0293 0.3369 0.158 Uiso 0.259(6) 1 calc R U P B 2
C46 C 0.1935(6) 0.7741(7) 0.2823(6) 0.052(4) Uani 0.55(2) 1 d G U P C 1
H46 H 0.2100 0.7827 0.2207 0.062 Uiso 0.55(2) 1 calc R U P C 1
C47 C 0.1119(6) 0.8220(6) 0.3297(7) 0.060(4) Uani 0.55(2) 1 d G U P C 1
H47 H 0.0726 0.8633 0.3005 0.072 Uiso 0.55(2) 1 calc R U P C 1
C48 C 0.0877(6) 0.8095(6) 0.4199(7) 0.067(4) Uani 0.55(2) 1 d G U P C 1
H48 H 0.0319 0.8422 0.4523 0.081 Uiso 0.55(2) 1 calc R U P C 1
C49 C 0.1452(8) 0.7491(6) 0.4627(6) 0.062(4) Uani 0.55(2) 1 d G U P C 1
H49 H 0.1287 0.7406 0.5243 0.075 Uiso 0.55(2) 1 calc R U P C 1
C50 C 0.2268(7) 0.7012(6) 0.4153(6) 0.053(4) Uani 0.55(2) 1 d G U P C 1
H50 H 0.2661 0.6600 0.4446 0.064 Uiso 0.55(2) 1 calc R U P C 1
C51 C 0.2510(5) 0.7138(7) 0.3251(6) 0.045(3) Uani 0.55(2) 1 d DG U P C 1
C46' C 0.1862(8) 0.7835(8) 0.2470(9) 0.064(5) Uani 0.45(2) 1 d G U P C 2
H46' H 0.2108 0.7907 0.1854 0.077 Uiso 0.45(2) 1 calc R U P C 2
C47' C 0.0999(7) 0.8314(7) 0.2862(12) 0.079(6) Uani 0.45(2) 1 d G U P C 2
H47' H 0.0654 0.8713 0.2515 0.095 Uiso 0.45(2) 1 calc R U P C 2
C48' C 0.0639(7) 0.8209(8) 0.3763(12) 0.071(6) Uani 0.45(2) 1 d G U P C 2
H48' H 0.0049 0.8537 0.4032 0.085 Uiso 0.45(2) 1 calc R U P C 2
C49' C 0.1144(9) 0.7625(8) 0.4272(10) 0.073(6) Uani 0.45(2) 1 d G U P C 2
H49' H 0.0898 0.7553 0.4888 0.087 Uiso 0.45(2) 1 calc R U P C 2
C50' C 0.2007(9) 0.7146(7) 0.3879(9) 0.056(5) Uani 0.45(2) 1 d G U P C 2
H50' H 0.2352 0.6747 0.4227 0.067 Uiso 0.45(2) 1 calc R U P C 2
C51' C 0.2367(7) 0.7251(8) 0.2978(9) 0.044(4) Uani 0.45(2) 1 d DG U P C 2
C52 C 0.3329(4) 0.6666(4) 0.2627(4) 0.0591(17) Uani 1 1 d D . . . .
C53 C 0.4057(5) 0.6305(6) 0.3003(4) 0.074(2) Uani 1 1 d . . . . .
H53A H 0.3946 0.6352 0.3594 0.089 Uiso 1 1 calc R U . . .
C54 C 0.4928(4) 0.5883(4) 0.2567(3) 0.0540(15) Uani 1 1 d D . . . .
C55 C 0.5700(6) 0.5741(7) 0.2970(5) 0.054(3) Uani 0.645(11) 1 d DG U P D 1
C56 C 0.5507(5) 0.5705(8) 0.3860(5) 0.085(4) Uani 0.645(11) 1 d G U P D 1
H56 H 0.4869 0.5802 0.4218 0.102 Uiso 0.645(11) 1 calc R U P D 1
C57 C 0.6246(6) 0.5528(8) 0.4225(4) 0.095(5) Uani 0.645(11) 1 d G U P D 1
H57 H 0.6114 0.5504 0.4833 0.114 Uiso 0.645(11) 1 calc R U P D 1
C58 C 0.7180(6) 0.5387(7) 0.3701(7) 0.080(4) Uani 0.645(11) 1 d G U P D 1
H58 H 0.7686 0.5266 0.3950 0.096 Uiso 0.645(11) 1 calc R U P D 1
C59 C 0.7374(5) 0.5422(8) 0.2811(6) 0.102(9) Uani 0.645(11) 1 d G U P D 1
H59 H 0.8012 0.5326 0.2453 0.122 Uiso 0.645(11) 1 calc R U P D 1
C60 C 0.6634(7) 0.5599(9) 0.2446(4) 0.060(6) Uani 0.645(11) 1 d G U P D 1
H60 H 0.6766 0.5624 0.1838 0.072 Uiso 0.645(11) 1 calc R U P D 1
C55' C 0.5749(8) 0.5453(11) 0.2987(9) 0.049(6) Uani 0.355(11) 1 d DG U P D 2
C56' C 0.5610(7) 0.4954(11) 0.3807(8) 0.066(6) Uani 0.355(11) 1 d G U P D 2
H56' H 0.5000 0.4815 0.4128 0.079 Uiso 0.355(11) 1 calc R U P D 2
C57' C 0.6363(9) 0.4658(12) 0.4155(7) 0.089(7) Uani 0.355(11) 1 d G U P D 2
H57' H 0.6268 0.4317 0.4715 0.107 Uiso 0.355(11) 1 calc R U P D 2
C58' C 0.7255(7) 0.4861(10) 0.3684(8) 0.067(6) Uani 0.355(11) 1 d G U P D 2
H58' H 0.7770 0.4659 0.3922 0.080 Uiso 0.355(11) 1 calc R U P D 2
C59' C 0.7394(7) 0.5360(10) 0.2865(8) 0.035(6) Uani 0.355(11) 1 d G U P D 2
H59' H 0.8004 0.5499 0.2543 0.042 Uiso 0.355(11) 1 calc R U P D 2
C60' C 0.6641(10) 0.5656(12) 0.2517(8) 0.042(9) Uani 0.355(11) 1 d G U P D 2
H60' H 0.6736 0.5997 0.1957 0.051 Uiso 0.355(11) 1 calc R U P D 2
C61 C 0.1530(4) 0.5377(4) -0.0923(4) 0.0468(14) Uani 1 1 d . . . . .
H61A H 0.2029 0.5545 -0.0803 0.056 Uiso 1 1 calc R U . . .
C62 C 0.0979(4) 0.5976(4) -0.1376(4) 0.0525(15) Uani 1 1 d . . . . .
H62A H 0.1099 0.6550 -0.1563 0.063 Uiso 1 1 calc R U . . .
C63 C 0.0253(4) 0.5733(4) -0.1554(4) 0.0540(15) Uani 1 1 d . . . . .
H63A H -0.0134 0.6143 -0.1855 0.065 Uiso 1 1 calc R U . . .
C64 C 0.0092(4) 0.4895(4) -0.1295(4) 0.0535(15) Uani 1 1 d . . . . .
H64A H -0.0393 0.4724 -0.1433 0.064 Uiso 1 1 calc R U . . .
C65 C 0.0632(4) 0.4308(4) -0.0836(4) 0.0496(14) Uani 1 1 d . . . . .
H65A H 0.0503 0.3737 -0.0649 0.060 Uiso 1 1 calc R U . . .
C66 C 0.1364(4) 0.4533(4) -0.0641(3) 0.0414(12) Uani 1 1 d . . . . .
C67 C 0.1960(3) 0.3906(3) -0.0136(3) 0.0384(12) Uani 1 1 d . . . . .
C68 C 0.1901(4) 0.3042(4) 0.0035(4) 0.0496(14) Uani 1 1 d . . . . .
H68A H 0.1474 0.2874 -0.0185 0.060 Uiso 1 1 calc R U . . .
C69 C 0.2406(4) 0.2390(3) 0.0499(4) 0.0446(13) Uani 1 1 d D . . . .
C70 C 0.2252(14) 0.1474(7) 0.0642(11) 0.0510(17) Uani 0.5 1 d DG . P E 1
C71 C 0.2765(12) 0.0824(11) 0.1093(11) 0.046(5) Uani 0.5 1 d G . P E 1
H71 H 0.3244 0.0951 0.1275 0.055 Uiso 0.5 1 calc R U P E 1
C72 C 0.2575(14) -0.0011(9) 0.1277(11) 0.061(6) Uani 0.5 1 d G . P E 1
H72 H 0.2925 -0.0455 0.1585 0.074 Uiso 0.5 1 calc R U P E 1
C73 C 0.1873(15) -0.0196(7) 0.1010(12) 0.095(11) Uani 0.5 1 d G . P E 1
H73 H 0.1743 -0.0767 0.1136 0.113 Uiso 0.5 1 calc R U P E 1
C74 C 0.1360(11) 0.0454(11) 0.0559(10) 0.089(7) Uani 0.5 1 d G . P E 1
H74 H 0.0880 0.0327 0.0376 0.107 Uiso 0.5 1 calc R U P E 1
C75 C 0.1550(12) 0.1288(8) 0.0375(9) 0.082(7) Uani 0.5 1 d G . P E 1
H75 H 0.1199 0.1732 0.0067 0.099 Uiso 0.5 1 calc R U P E 1
C70' C 0.2171(14) 0.1491(7) 0.0718(11) 0.0510(17) Uani 0.5 1 d DG . P E 2
C71' C 0.2869(11) 0.0789(12) 0.0827(11) 0.051(5) Uani 0.5 1 d G . P E 2
H71' H 0.3491 0.0875 0.0756 0.061 Uiso 0.5 1 calc R U P E 2
C72' C 0.2656(14) -0.0039(9) 0.1040(12) 0.066(7) Uani 0.5 1 d G . P E 2
H72' H 0.3133 -0.0519 0.1115 0.079 Uiso 0.5 1 calc R U P E 2
C73' C 0.1745(16) -0.0165(7) 0.1144(13) 0.120(13) Uani 0.5 1 d G . P E 2
H73' H 0.1600 -0.0731 0.1289 0.144 Uiso 0.5 1 calc R U P E 2
C74' C 0.1048(11) 0.0537(11) 0.1034(11) 0.104(9) Uani 0.5 1 d G . P E 2
H74' H 0.0425 0.0451 0.1105 0.125 Uiso 0.5 1 calc R U P E 2
C75' C 0.1260(12) 0.1365(8) 0.0822(10) 0.086(7) Uani 0.5 1 d G . P E 2
H75' H 0.0783 0.1845 0.0747 0.103 Uiso 0.5 1 calc R U P E 2
N7 N 0.5139(10) 0.0749(7) 0.8382(11) 0.204(6) Uani 1 1 d . U . . .
N8 N 0.7966(6) -0.0757(5) 0.6563(5) 0.099(2) Uani 1 1 d . . . . .
C76 C 0.4877(7) 0.1419(7) 0.8427(7) 0.103(3) Uani 1 1 d . U . . .
C77 C 0.4461(6) 0.2214(6) 0.8654(6) 0.088(2) Uani 1 1 d . U . . .
H77A H 0.4615 0.2657 0.8142 0.133 Uiso 1 1 calc R U . . .
H77B H 0.3771 0.2242 0.8878 0.133 Uiso 1 1 calc R U . . .
H77C H 0.4698 0.2311 0.9104 0.133 Uiso 1 1 calc R U . . .
C78 C 0.7594(6) -0.0090(7) 0.6541(7) 0.090(3) Uani 1 1 d . . . . .
C79 C 0.7098(11) 0.0798(8) 0.6480(11) 0.178(6) Uani 1 1 d . . . . .
H79A H 0.7399 0.1147 0.6693 0.266 Uiso 1 1 calc R U . . .
H79B H 0.6433 0.0814 0.6833 0.266 Uiso 1 1 calc R U . . .
H79C H 0.7127 0.1028 0.5872 0.266 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
Ho1 O4 2.311(4) . ?
Ho1 O5 2.321(3) . ?
Ho1 O8 2.321(3) 2_665 ?
Ho1 O1 2.349(3) . ?
Ho1 O8 2.367(3) . ?
Ho1 O3 2.378(3) . ?
Ho1 O2 2.394(3) . ?
Ho1 N1 2.506(4) . ?
Ho1 Ho2 3.5505(4) . ?
Ho1 Ho1 3.7979(5) 2_665 ?
Ho1 Ho2 3.8619(4) 2_665 ?
Ho2 O7 2.282(3) . ?
Ho2 O6 2.321(3) . ?
Ho2 O8 2.328(3) . ?
Ho2 O3 2.339(3) . ?
Ho2 O2 2.345(3) . ?
Ho2 O1 2.437(3) 2_665 ?
Ho2 N5 2.510(4) . ?
Ho2 N3 2.553(4) . ?
Ho2 Ho1 3.8619(4) 2_665 ?
S1 C14 1.709(9) . ?
S1 C11 1.717(8) . ?
S2 C29 1.701(7) . ?
S2 C26 1.718(7) . ?
O1 C8 1.389(6) . ?
O1 Ho2 2.437(3) 2_665 ?
O2 C23 1.333(6) . ?
O3 C38 1.332(5) . ?
O4 C52 1.277(7) . ?
O5 C54 1.259(6) . ?
O6 C67 1.277(6) . ?
O7 C69 1.292(6) . ?
O8 Ho1 2.321(3) 2_665 ?
O8 H8 1.0000 . ?
N1 C9 1.339(7) . ?
N1 C1 1.360(7) . ?
N2 C10 1.255(9) . ?
N2 C5 1.421(8) . ?
N3 C16 1.322(6) . ?
N3 C24 1.375(6) . ?
N4 C25 1.271(8) . ?
N4 C20 1.427(6) . ?
N5 C31 1.314(7) . ?
N5 C39 1.371(6) . ?
N6 C40 1.265(7) . ?
N6 C35 1.421(6) . ?
C1 C2 1.419(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.329(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.372(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.428(9) . ?
C4 C9 1.428(7) . ?
C5 C6 1.391(9) . ?
C6 C7 1.420(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.352(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.445(8) . ?
C10 C11 1.462(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.374(11) . ?
C12 C13 1.393(10) . ?
C12 C15 1.471(13) . ?
C13 C14 1.368(12) . ?
C13 H13A 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.404(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.361(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.416(8) . ?
C18 H18A 0.9500 . ?
C19 C24 1.420(7) . ?
C19 C20 1.437(7) . ?
C20 C21 1.358(8) . ?
C21 C22 1.397(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.381(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.427(7) . ?
C25 C26 1.456(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.377(9) . ?
C27 C28 1.412(9) . ?
C27 C30 1.518(10) . ?
C28 C29 1.340(11) . ?
C28 H28A 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.398(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.360(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.410(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.415(7) . ?
C34 C39 1.420(7) . ?
C35 C36 1.375(8) . ?
C36 C37 1.406(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.388(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.427(7) . ?
C40 C41 1.470(7) . ?
C40 C41' 1.513(10) . ?
C40 H40A 0.9500 . ?
S3 C44 1.695(7) . ?
S3 C41 1.700(7) . ?
C41 C42 1.351(9) . ?
C42 C43 1.429(9) . ?
C42 C45 1.509(9) . ?
C43 C44 1.333(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
S3' C44' 1.713(10) . ?
S3' C41' 1.741(10) . ?
C41' C42' 1.368(10) . ?
C42' C43' 1.457(10) . ?
C42' C45' 1.499(10) . ?
C43' C44' 1.345(10) . ?
C43' H43' 0.9500 . ?
C44' H44' 0.9500 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.502(6) . ?
C46' C47' 1.3900 . ?
C46' C51' 1.3900 . ?
C46' H46' 0.9500 . ?
C47' C48' 1.3900 . ?
C47' H47' 0.9500 . ?
C48' C49' 1.3900 . ?
C48' H48' 0.9500 . ?
C49' C50' 1.3900 . ?
C49' H49' 0.9500 . ?
C50' C51' 1.3900 . ?
C50' H50' 0.9500 . ?
C51' C52 1.554(7) . ?
C52 C53 1.397(10) . ?
C53 C54 1.380(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.482(7) . ?
C54 C55' 1.576(8) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C55' C56' 1.3900 . ?
C55' C60' 1.3900 . ?
C56' C57' 1.3900 . ?
C56' H56' 0.9500 . ?
C57' C58' 1.3900 . ?
C57' H57' 0.9500 . ?
C58' C59' 1.3900 . ?
C58' H58' 0.9500 . ?
C59' C60' 1.3900 . ?
C59' H59' 0.9500 . ?
C60' H60' 0.9500 . ?
C61 C62 1.389(7) . ?
C61 C66 1.392(8) . ?
C61 H61A 0.9500 . ?
C62 C63 1.383(8) . ?
C62 H62A 0.9500 . ?
C63 C64 1.378(9) . ?
C63 H63A 0.9500 . ?
C64 C65 1.374(8) . ?
C64 H64A 0.9500 . ?
C65 C66 1.393(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.502(7) . ?
C67 C68 1.379(8) . ?
C68 C69 1.398(8) . ?
C68 H68A 0.9500 . ?
C69 C70 1.507(8) . ?
C69 C70' 1.512(8) . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C70' C71' 1.3900 . ?
C70' C75' 1.3900 . ?
C71' C72' 1.3900 . ?
C71' H71' 0.9500 . ?
C72' C73' 1.3900 . ?
C72' H72' 0.9500 . ?
C73' C74' 1.3900 . ?
C73' H73' 0.9500 . ?
C74' C75' 1.3900 . ?
C74' H74' 0.9500 . ?
C75' H75' 0.9500 . ?
N7 C76 1.076(12) . ?
N8 C78 1.095(10) . ?
C76 C77 1.369(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.461(14) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ho1 O5 71.08(13) . . ?
O4 Ho1 O8 143.04(12) . 2_665 ?
O5 Ho1 O8 79.05(12) . 2_665 ?
O4 Ho1 O1 86.21(12) . . ?
O5 Ho1 O1 86.71(13) . . ?
O8 Ho1 O1 70.54(11) 2_665 . ?
O4 Ho1 O8 143.90(12) . . ?
O5 Ho1 O8 142.37(12) . . ?
O8 Ho1 O8 71.80(12) 2_665 . ?
O1 Ho1 O8 104.87(12) . . ?
O4 Ho1 O3 117.65(12) . . ?
O5 Ho1 O3 80.33(12) . . ?
O8 Ho1 O3 76.80(11) 2_665 . ?
O1 Ho1 O3 146.60(11) . . ?
O8 Ho1 O3 70.37(11) . . ?
O4 Ho1 O2 81.82(12) . . ?
O5 Ho1 O2 120.39(12) . . ?
O8 Ho1 O2 133.29(11) 2_665 . ?
O1 Ho1 O2 144.09(11) . . ?
O8 Ho1 O2 69.03(11) . . ?
O3 Ho1 O2 66.88(11) . . ?
O4 Ho1 N1 75.15(14) . . ?
O5 Ho1 N1 138.31(14) . . ?
O8 Ho1 N1 118.14(13) 2_665 . ?
O1 Ho1 N1 67.16(13) . . ?
O8 Ho1 N1 77.86(13) . . ?
O3 Ho1 N1 138.31(13) . . ?
O2 Ho1 N1 77.05(13) . . ?
O4 Ho1 Ho2 121.28(9) . . ?
O5 Ho1 Ho2 120.37(9) . . ?
O8 Ho1 Ho2 92.35(8) 2_665 . ?
O1 Ho1 Ho2 145.32(9) . . ?
O8 Ho1 Ho2 40.45(7) . . ?
O3 Ho1 Ho2 40.76(8) . . ?
O2 Ho1 Ho2 40.96(8) . . ?
N1 Ho1 Ho2 97.79(10) . . ?
O4 Ho1 Ho1 172.74(10) . 2_665 ?
O5 Ho1 Ho1 112.18(9) . 2_665 ?
O8 Ho1 Ho1 36.31(8) 2_665 2_665 ?
O1 Ho1 Ho1 87.50(8) . 2_665 ?
O8 Ho1 Ho1 35.49(7) . 2_665 ?
O3 Ho1 Ho1 69.58(8) . 2_665 ?
O2 Ho1 Ho1 101.31(8) . 2_665 ?
N1 Ho1 Ho1 99.04(11) . 2_665 ?
Ho2 Ho1 Ho1 63.304(9) . 2_665 ?
O4 Ho1 Ho2 119.88(9) . 2_665 ?
O5 Ho1 Ho2 84.63(9) . 2_665 ?
O8 Ho1 Ho2 33.88(8) 2_665 2_665 ?
O1 Ho1 Ho2 36.97(8) . 2_665 ?
O8 Ho1 Ho2 84.20(7) . 2_665 ?
O3 Ho1 Ho2 110.68(7) . 2_665 ?
O2 Ho1 Ho2 152.51(8) . 2_665 ?
N1 Ho1 Ho2 91.72(10) . 2_665 ?
Ho2 Ho1 Ho2 118.526(9) . 2_665 ?
Ho1 Ho1 Ho2 55.221(7) 2_665 2_665 ?
O7 Ho2 O6 74.14(12) . . ?
O7 Ho2 O8 131.43(12) . . ?
O6 Ho2 O8 74.75(11) . . ?
O7 Ho2 O3 145.01(11) . . ?
O6 Ho2 O3 140.59(11) . . ?
O8 Ho2 O3 71.74(11) . . ?
O7 Ho2 O2 138.20(11) . . ?
O6 Ho2 O2 81.46(12) . . ?
O8 Ho2 O2 70.54(11) . . ?
O3 Ho2 O2 68.32(11) . . ?
O7 Ho2 O1 86.42(12) . 2_665 ?
O6 Ho2 O1 107.76(12) . 2_665 ?
O8 Ho2 O1 68.91(11) . 2_665 ?
O3 Ho2 O1 78.77(12) . 2_665 ?
O2 Ho2 O1 133.85(11) . 2_665 ?
O7 Ho2 N5 78.74(13) . . ?
O6 Ho2 N5 151.51(13) . . ?
O8 Ho2 N5 131.70(12) . . ?
O3 Ho2 N5 67.42(13) . . ?
O2 Ho2 N5 114.63(13) . . ?
O1 Ho2 N5 78.74(13) 2_665 . ?
O7 Ho2 N3 78.58(13) . . ?
O6 Ho2 N3 86.40(12) . . ?
O8 Ho2 N3 134.91(12) . . ?
O3 Ho2 N3 102.97(12) . . ?
O2 Ho2 N3 66.32(12) . . ?
O1 Ho2 N3 155.82(12) 2_665 . ?
N5 Ho2 N3 79.79(13) . . ?
O7 Ho2 Ho1 172.09(9) . . ?
O6 Ho2 Ho1 99.01(9) . . ?
O8 Ho2 Ho1 41.29(8) . . ?
O3 Ho2 Ho1 41.59(8) . . ?
O2 Ho2 Ho1 42.02(8) . . ?
O1 Ho2 Ho1 92.06(8) 2_665 . ?
N5 Ho2 Ho1 108.60(10) . . ?
N3 Ho2 Ho1 105.27(9) . . ?
O7 Ho2 Ho1 114.38(9) . 2_665 ?
O6 Ho2 Ho1 94.02(8) . 2_665 ?
O8 Ho2 Ho1 33.77(7) . 2_665 ?
O3 Ho2 Ho1 68.54(8) . 2_665 ?
O2 Ho2 Ho1 100.53(8) . 2_665 ?
O1 Ho2 Ho1 35.44(8) 2_665 2_665 ?
N5 Ho2 Ho1 105.10(9) . 2_665 ?
N3 Ho2 Ho1 166.66(9) . 2_665 ?
Ho1 Ho2 Ho1 61.475(9) . 2_665 ?
C14 S1 C11 90.0(5) . . ?
C29 S2 C26 91.6(4) . . ?
C8 O1 Ho1 117.0(3) . . ?
C8 O1 Ho2 126.6(3) . 2_665 ?
Ho1 O1 Ho2 107.59(13) . 2_665 ?
C23 O2 Ho2 122.9(3) . . ?
C23 O2 Ho1 137.3(3) . . ?
Ho2 O2 Ho1 97.03(11) . . ?
C38 O3 Ho2 119.4(3) . . ?
C38 O3 Ho1 141.9(3) . . ?
Ho2 O3 Ho1 97.64(11) . . ?
C52 O4 Ho1 135.1(4) . . ?
C54 O5 Ho1 135.9(3) . . ?
C67 O6 Ho2 135.7(3) . . ?
C69 O7 Ho2 136.2(3) . . ?
Ho1 O8 Ho2 112.34(12) 2_665 . ?
Ho1 O8 Ho1 108.20(12) 2_665 . ?
Ho2 O8 Ho1 98.26(11) . . ?
Ho1 O8 H8 112.4 2_665 . ?
Ho2 O8 H8 112.4 . . ?
Ho1 O8 H8 112.4 . . ?
C9 N1 C1 116.2(5) . . ?
C9 N1 Ho1 115.2(3) . . ?
C1 N1 Ho1 126.3(4) . . ?
C10 N2 C5 121.1(6) . . ?
C16 N3 C24 117.3(4) . . ?
C16 N3 Ho2 127.9(3) . . ?
C24 N3 Ho2 114.8(3) . . ?
C25 N4 C20 118.8(5) . . ?
C31 N5 C39 117.9(4) . . ?
C31 N5 Ho2 128.1(4) . . ?
C39 N5 Ho2 113.0(3) . . ?
C40 N6 C35 118.3(5) . . ?
N1 C1 C2 122.0(6) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 120.3(6) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 123.1(6) . . ?
C3 C4 C9 117.7(6) . . ?
C5 C4 C9 119.2(6) . . ?
C6 C5 N2 123.9(6) . . ?
C6 C5 C4 118.6(6) . . ?
N2 C5 C4 117.2(6) . . ?
C5 C6 C7 121.5(6) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C6 121.2(6) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C7 C8 O1 123.1(5) . . ?
C7 C8 C9 119.1(5) . . ?
O1 C8 C9 117.8(5) . . ?
N1 C9 C4 123.7(5) . . ?
N1 C9 C8 116.3(4) . . ?
C4 C9 C8 120.0(5) . . ?
N2 C10 C11 121.8(7) . . ?
N2 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C12 C11 C10 128.9(8) . . ?
C12 C11 S1 111.9(6) . . ?
C10 C11 S1 119.0(6) . . ?
C11 C12 C13 113.4(8) . . ?
C11 C12 C15 126.5(7) . . ?
C13 C12 C15 120.1(8) . . ?
C14 C13 C12 110.7(8) . . ?
C14 C13 H13A 124.6 . . ?
C12 C13 H13A 124.6 . . ?
C13 C14 S1 113.9(6) . . ?
C13 C14 H14 123.0 . . ?
S1 C14 H14 123.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 124.2(5) . . ?
N3 C16 H16A 117.9 . . ?
C17 C16 H16A 117.9 . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 119.6(5) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C18 C19 C24 117.4(5) . . ?
C18 C19 C20 123.1(5) . . ?
C24 C19 C20 119.4(5) . . ?
C21 C20 N4 126.1(5) . . ?
C21 C20 C19 117.8(5) . . ?
N4 C20 C19 116.0(5) . . ?
C20 C21 C22 123.1(5) . . ?
C20 C21 H21A 118.4 . . ?
C22 C21 H21A 118.4 . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
O2 C23 C22 124.0(5) . . ?
O2 C23 C24 118.3(4) . . ?
C22 C23 C24 117.7(4) . . ?
N3 C24 C19 122.4(4) . . ?
N3 C24 C23 116.9(4) . . ?
C19 C24 C23 120.7(5) . . ?
N4 C25 C26 122.3(6) . . ?
N4 C25 H25A 118.9 . . ?
C26 C25 H25A 118.9 . . ?
C27 C26 C25 126.8(6) . . ?
C27 C26 S2 111.9(5) . . ?
C25 C26 S2 121.3(5) . . ?
C26 C27 C28 110.3(7) . . ?
C26 C27 C30 125.6(6) . . ?
C28 C27 C30 124.2(6) . . ?
C29 C28 C27 114.7(7) . . ?
C29 C28 H28A 122.6 . . ?
C27 C28 H28A 122.6 . . ?
C28 C29 S2 111.5(5) . . ?
C28 C29 H29 124.2 . . ?
S2 C29 H29 124.2 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 123.9(5) . . ?
N5 C31 H31A 118.1 . . ?
C32 C31 H31A 118.1 . . ?
C33 C32 C31 119.1(6) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 119.8(5) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 C35 123.3(5) . . ?
C33 C34 C39 117.2(5) . . ?
C35 C34 C39 119.5(5) . . ?
C36 C35 C34 119.3(4) . . ?
C36 C35 N6 123.5(5) . . ?
C34 C35 N6 117.0(5) . . ?
C35 C36 C37 121.3(5) . . ?
C35 C36 H36A 119.4 . . ?
C37 C36 H36A 119.4 . . ?
C38 C37 C36 121.3(5) . . ?
C38 C37 H37A 119.3 . . ?
C36 C37 H37A 119.3 . . ?
O3 C38 C37 123.5(5) . . ?
O3 C38 C39 118.5(4) . . ?
C37 C38 C39 118.0(4) . . ?
N5 C39 C34 122.1(5) . . ?
N5 C39 C38 117.4(4) . . ?
C34 C39 C38 120.4(5) . . ?
N6 C40 C41 121.7(6) . . ?
N6 C40 C41' 118.1(8) . . ?
N6 C40 H40A 119.2 . . ?
C41 C40 H40A 119.2 . . ?
C44 S3 C41 91.6(4) . . ?
C42 C41 C40 128.7(8) . . ?
C42 C41 S3 110.7(7) . . ?
C40 C41 S3 120.5(6) . . ?
C41 C42 C43 113.7(10) . . ?
C41 C42 C45 123.5(11) . . ?
C43 C42 C45 122.8(10) . . ?
C44 C43 C42 110.2(10) . . ?
C44 C43 H43 124.9 . . ?
C42 C43 H43 124.9 . . ?
C43 C44 S3 113.8(8) . . ?
C43 C44 H44 123.1 . . ?
S3 C44 H44 123.1 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44' S3' C41' 79.8(14) . . ?
C42' C41' C40 127.3(14) . . ?
C42' C41' S3' 120.5(12) . . ?
C40 C41' S3' 111.9(10) . . ?
C41' C42' C43' 109.5(18) . . ?
C41' C42' C45' 132(2) . . ?
C43' C42' C45' 119(2) . . ?
C44' C43' C42' 103(3) . . ?
C44' C43' H43' 128.5 . . ?
C42' C43' H43' 128.5 . . ?
C43' C44' S3' 127(3) . . ?
C43' C44' H44' 116.4 . . ?
S3' C44' H44' 116.4 . . ?
C42' C45' H45D 109.5 . . ?
C42' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C42' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 H46 120.0 . . ?
C51 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 C52 128.3(6) . . ?
C46 C51 C52 111.6(6) . . ?
C47' C46' C51' 120.0 . . ?
C47' C46' H46' 120.0 . . ?
C51' C46' H46' 120.0 . . ?
C46' C47' C48' 120.0 . . ?
C46' C47' H47' 120.0 . . ?
C48' C47' H47' 120.0 . . ?
C49' C48' C47' 120.0 . . ?
C49' C48' H48' 120.0 . . ?
C47' C48' H48' 120.0 . . ?
C50' C49' C48' 120.0 . . ?
C50' C49' H49' 120.0 . . ?
C48' C49' H49' 120.0 . . ?
C49' C50' C51' 120.0 . . ?
C49' C50' H50' 120.0 . . ?
C51' C50' H50' 120.0 . . ?
C50' C51' C46' 120.0 . . ?
C50' C51' C52 114.6(7) . . ?
C46' C51' C52 125.4(7) . . ?
O4 C52 C53 123.3(5) . . ?
O4 C52 C51 126.4(7) . . ?
C53 C52 C51 110.2(7) . . ?
O4 C52 C51' 106.3(7) . . ?
C53 C52 C51' 130.3(8) . . ?
C54 C53 C52 123.7(5) . . ?
C54 C53 H53A 118.2 . . ?
C52 C53 H53A 118.2 . . ?
O5 C54 C53 123.8(5) . . ?
O5 C54 C55 118.9(6) . . ?
C53 C54 C55 116.7(6) . . ?
O5 C54 C55' 111.4(8) . . ?
C53 C54 C55' 124.4(8) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 C54 121.4(6) . . ?
C60 C55 C54 118.5(6) . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C56' C55' C60' 120.0 . . ?
C56' C55' C54 124.0(9) . . ?
C60' C55' C54 115.8(9) . . ?
C55' C56' C57' 120.0 . . ?
C55' C56' H56' 120.0 . . ?
C57' C56' H56' 120.0 . . ?
C58' C57' C56' 120.0 . . ?
C58' C57' H57' 120.0 . . ?
C56' C57' H57' 120.0 . . ?
C57' C58' C59' 120.0 . . ?
C57' C58' H58' 120.0 . . ?
C59' C58' H58' 120.0 . . ?
C58' C59' C60' 120.0 . . ?
C58' C59' H59' 120.0 . . ?
C60' C59' H59' 120.0 . . ?
C59' C60' C55' 120.0 . . ?
C59' C60' H60' 120.0 . . ?
C55' C60' H60' 120.0 . . ?
C62 C61 C66 121.1(5) . . ?
C62 C61 H61A 119.4 . . ?
C66 C61 H61A 119.4 . . ?
C63 C62 C61 119.6(6) . . ?
C63 C62 H62A 120.2 . . ?
C61 C62 H62A 120.2 . . ?
C64 C63 C62 119.9(5) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 H64A 119.9 . . ?
C63 C64 H64A 119.9 . . ?
C64 C65 C66 121.4(6) . . ?
C64 C65 H65A 119.3 . . ?
C66 C65 H65A 119.3 . . ?
C61 C66 C65 117.8(5) . . ?
C61 C66 C67 119.8(5) . . ?
C65 C66 C67 122.5(5) . . ?
O6 C67 C68 123.6(5) . . ?
O6 C67 C66 116.1(5) . . ?
C68 C67 C66 120.3(5) . . ?
C67 C68 C69 126.4(5) . . ?
C67 C68 H68A 116.8 . . ?
C69 C68 H68A 116.8 . . ?
O7 C69 C68 123.1(5) . . ?
O7 C69 C70 116.7(9) . . ?
C68 C69 C70 120.1(9) . . ?
O7 C69 C70' 117.3(9) . . ?
C68 C69 C70' 119.5(10) . . ?
C71 C70 C75 120.0 . . ?
C71 C70 C69 120.1(13) . . ?
C75 C70 C69 119.8(13) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C71' C70' C75' 120.0 . . ?
C71' C70' C69 119.6(13) . . ?
C75' C70' C69 120.4(13) . . ?
C72' C71' C70' 120.0 . . ?
C72' C71' H71' 120.0 . . ?
C70' C71' H71' 120.0 . . ?
C73' C72' C71' 120.0 . . ?
C73' C72' H72' 120.0 . . ?
C71' C72' H72' 120.0 . . ?
C72' C73' C74' 120.0 . . ?
C72' C73' H73' 120.0 . . ?
C74' C73' H73' 120.0 . . ?
C73' C74' C75' 120.0 . . ?
C73' C74' H74' 120.0 . . ?
C75' C74' H74' 120.0 . . ?
C74' C75' C70' 120.0 . . ?
C74' C75' H75' 120.0 . . ?
C70' C75' H75' 120.0 . . ?
N7 C76 C77 168.7(15) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N8 C78 C79 178.0(12) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 2.1(8) . . . . ?
Ho1 N1 C1 C2 164.2(4) . . . . ?
N1 C1 C2 C3 -0.7(10) . . . . ?
C1 C2 C3 C4 -0.3(11) . . . . ?
C2 C3 C4 C5 -179.1(7) . . . . ?
C2 C3 C4 C9 -0.1(10) . . . . ?
C10 N2 C5 C6 25.7(12) . . . . ?
C10 N2 C5 C4 -160.2(8) . . . . ?
C3 C4 C5 C6 174.7(7) . . . . ?
C9 C4 C5 C6 -4.3(10) . . . . ?
C3 C4 C5 N2 0.2(11) . . . . ?
C9 C4 C5 N2 -178.8(6) . . . . ?
N2 C5 C6 C7 179.5(7) . . . . ?
C4 C5 C6 C7 5.4(11) . . . . ?
C5 C6 C7 C8 -1.4(11) . . . . ?
C6 C7 C8 O1 174.3(5) . . . . ?
C6 C7 C8 C9 -3.8(9) . . . . ?
Ho1 O1 C8 C7 157.8(5) . . . . ?
Ho2 O1 C8 C7 -58.9(7) 2_665 . . . ?
Ho1 O1 C8 C9 -24.1(6) . . . . ?
Ho2 O1 C8 C9 119.2(4) 2_665 . . . ?
C1 N1 C9 C4 -2.7(8) . . . . ?
Ho1 N1 C9 C4 -166.8(4) . . . . ?
C1 N1 C9 C8 178.7(5) . . . . ?
Ho1 N1 C9 C8 14.6(6) . . . . ?
C3 C4 C9 N1 1.7(9) . . . . ?
C5 C4 C9 N1 -179.3(6) . . . . ?
C3 C4 C9 C8 -179.7(6) . . . . ?
C5 C4 C9 C8 -0.7(9) . . . . ?
C7 C8 C9 N1 -176.6(5) . . . . ?
O1 C8 C9 N1 5.2(7) . . . . ?
C7 C8 C9 C4 4.7(9) . . . . ?
O1 C8 C9 C4 -173.4(5) . . . . ?
C5 N2 C10 C11 -176.2(8) . . . . ?
N2 C10 C11 C12 179.1(9) . . . . ?
N2 C10 C11 S1 5.1(12) . . . . ?
C14 S1 C11 C12 -0.3(8) . . . . ?
C14 S1 C11 C10 174.7(8) . . . . ?
C10 C11 C12 C13 -173.6(9) . . . . ?
S1 C11 C12 C13 0.7(10) . . . . ?
C10 C11 C12 C15 7.6(17) . . . . ?
S1 C11 C12 C15 -178.1(9) . . . . ?
C11 C12 C13 C14 -0.9(12) . . . . ?
C15 C12 C13 C14 178.0(10) . . . . ?
C12 C13 C14 S1 0.6(12) . . . . ?
C11 S1 C14 C13 -0.2(9) . . . . ?
C24 N3 C16 C17 -1.3(8) . . . . ?
Ho2 N3 C16 C17 -179.7(4) . . . . ?
N3 C16 C17 C18 2.0(9) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C17 C18 C19 C24 -2.6(8) . . . . ?
C17 C18 C19 C20 178.1(5) . . . . ?
C25 N4 C20 C21 -10.3(9) . . . . ?
C25 N4 C20 C19 172.8(5) . . . . ?
C18 C19 C20 C21 -179.0(5) . . . . ?
C24 C19 C20 C21 1.7(8) . . . . ?
C18 C19 C20 N4 -1.9(8) . . . . ?
C24 C19 C20 N4 178.9(4) . . . . ?
N4 C20 C21 C22 179.8(5) . . . . ?
C19 C20 C21 C22 -3.3(9) . . . . ?
C20 C21 C22 C23 0.9(9) . . . . ?
Ho2 O2 C23 C22 -169.5(4) . . . . ?
Ho1 O2 C23 C22 34.2(7) . . . . ?
Ho2 O2 C23 C24 9.7(6) . . . . ?
Ho1 O2 C23 C24 -146.6(4) . . . . ?
C21 C22 C23 O2 -177.8(5) . . . . ?
C21 C22 C23 C24 3.0(8) . . . . ?
C16 N3 C24 C19 -1.5(7) . . . . ?
Ho2 N3 C24 C19 177.1(4) . . . . ?
C16 N3 C24 C23 179.1(4) . . . . ?
Ho2 N3 C24 C23 -2.3(5) . . . . ?
C18 C19 C24 N3 3.5(7) . . . . ?
C20 C19 C24 N3 -177.3(5) . . . . ?
C18 C19 C24 C23 -177.1(5) . . . . ?
C20 C19 C24 C23 2.1(7) . . . . ?
O2 C23 C24 N3 -4.2(7) . . . . ?
C22 C23 C24 N3 175.0(5) . . . . ?
O2 C23 C24 C19 176.3(4) . . . . ?
C22 C23 C24 C19 -4.4(7) . . . . ?
C20 N4 C25 C26 177.6(5) . . . . ?
N4 C25 C26 C27 -169.1(6) . . . . ?
N4 C25 C26 S2 12.0(9) . . . . ?
C29 S2 C26 C27 1.2(5) . . . . ?
C29 S2 C26 C25 -179.7(5) . . . . ?
C25 C26 C27 C28 179.7(6) . . . . ?
S2 C26 C27 C28 -1.3(7) . . . . ?
C25 C26 C27 C30 -0.3(11) . . . . ?
S2 C26 C27 C30 178.7(6) . . . . ?
C26 C27 C28 C29 0.8(9) . . . . ?
C30 C27 C28 C29 -179.3(7) . . . . ?
C27 C28 C29 S2 0.1(8) . . . . ?
C26 S2 C29 C28 -0.7(6) . . . . ?
C39 N5 C31 C32 0.5(9) . . . . ?
Ho2 N5 C31 C32 168.6(5) . . . . ?
N5 C31 C32 C33 -2.6(10) . . . . ?
C31 C32 C33 C34 2.4(10) . . . . ?
C32 C33 C34 C35 -179.5(6) . . . . ?
C32 C33 C34 C39 -0.4(9) . . . . ?
C33 C34 C35 C36 -177.3(5) . . . . ?
C39 C34 C35 C36 3.6(8) . . . . ?
C33 C34 C35 N6 -2.2(8) . . . . ?
C39 C34 C35 N6 178.7(5) . . . . ?
C40 N6 C35 C36 -35.1(9) . . . . ?
C40 N6 C35 C34 150.0(6) . . . . ?
C34 C35 C36 C37 -0.8(8) . . . . ?
N6 C35 C36 C37 -175.6(5) . . . . ?
C35 C36 C37 C38 -1.4(8) . . . . ?
Ho2 O3 C38 C37 163.2(4) . . . . ?
Ho1 O3 C38 C37 -1.7(8) . . . . ?
Ho2 O3 C38 C39 -18.2(5) . . . . ?
Ho1 O3 C38 C39 176.8(3) . . . . ?
C36 C37 C38 O3 179.3(5) . . . . ?
C36 C37 C38 C39 0.7(8) . . . . ?
C31 N5 C39 C34 1.7(8) . . . . ?
Ho2 N5 C39 C34 -168.1(4) . . . . ?
C31 N5 C39 C38 -176.7(5) . . . . ?
Ho2 N5 C39 C38 13.5(5) . . . . ?
C33 C34 C39 N5 -1.7(8) . . . . ?
C35 C34 C39 N5 177.5(5) . . . . ?
C33 C34 C39 C38 176.6(5) . . . . ?
C35 C34 C39 C38 -4.2(8) . . . . ?
O3 C38 C39 N5 1.8(7) . . . . ?
C37 C38 C39 N5 -179.6(5) . . . . ?
O3 C38 C39 C34 -176.6(4) . . . . ?
C37 C38 C39 C34 2.1(7) . . . . ?
C35 N6 C40 C41 171.5(6) . . . . ?
C35 N6 C40 C41' -172.0(10) . . . . ?
N6 C40 C41 C42 -179.4(5) . . . . ?
N6 C40 C41 S3 1.1(10) . . . . ?
C44 S3 C41 C42 0.5(3) . . . . ?
C44 S3 C41 C40 -179.9(7) . . . . ?
C40 C41 C42 C43 -179.9(8) . . . . ?
S3 C41 C42 C43 -0.3(2) . . . . ?
C40 C41 C42 C45 -0.1(8) . . . . ?
S3 C41 C42 C45 179.5(3) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C45 C42 C43 C44 -179.9(4) . . . . ?
C42 C43 C44 S3 0.4(4) . . . . ?
C41 S3 C44 C43 -0.5(4) . . . . ?
N6 C40 C41' C42' 12.0(17) . . . . ?
N6 C40 C41' S3' -162.3(8) . . . . ?
C44' S3' C41' C42' -0.1(3) . . . . ?
C44' S3' C41' C40 174.6(18) . . . . ?
C40 C41' C42' C43' -174(2) . . . . ?
S3' C41' C42' C43' 0.0(2) . . . . ?
C40 C41' C42' C45' 6(2) . . . . ?
S3' C41' C42' C45' 180.0(4) . . . . ?
C41' C42' C43' C44' 0.1(2) . . . . ?
C45' C42' C43' C44' -179.9(3) . . . . ?
C42' C43' C44' S3' -0.2(5) . . . . ?
C41' S3' C44' C43' 0.2(5) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C49 C50 C51 C52 -177.1(10) . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C46 C51 C52 177.6(9) . . . . ?
C51' C46' C47' C48' 0.0 . . . . ?
C46' C47' C48' C49' 0.0 . . . . ?
C47' C48' C49' C50' 0.0 . . . . ?
C48' C49' C50' C51' 0.0 . . . . ?
C49' C50' C51' C46' 0.0 . . . . ?
C49' C50' C51' C52 -179.1(11) . . . . ?
C47' C46' C51' C50' 0.0 . . . . ?
C47' C46' C51' C52 179.0(12) . . . . ?
Ho1 O4 C52 C53 20.0(9) . . . . ?
Ho1 O4 C52 C51 -159.4(6) . . . . ?
Ho1 O4 C52 C51' -162.6(6) . . . . ?
C50 C51 C52 O4 155.7(6) . . . . ?
C46 C51 C52 O4 -21.6(10) . . . . ?
C50 C51 C52 C53 -23.8(10) . . . . ?
C46 C51 C52 C53 158.9(6) . . . . ?
C50' C51' C52 O4 155.6(7) . . . . ?
C46' C51' C52 O4 -23.4(10) . . . . ?
C50' C51' C52 C53 -27.3(13) . . . . ?
C46' C51' C52 C53 153.7(8) . . . . ?
O4 C52 C53 C54 5.2(11) . . . . ?
C51 C52 C53 C54 -175.3(8) . . . . ?
C51' C52 C53 C54 -171.5(9) . . . . ?
Ho1 O5 C54 C53 -16.9(10) . . . . ?
Ho1 O5 C54 C55 172.1(5) . . . . ?
Ho1 O5 C54 C55' 155.7(7) . . . . ?
C52 C53 C54 O5 -6.8(11) . . . . ?
C52 C53 C54 C55 164.4(7) . . . . ?
C52 C53 C54 C55' -178.4(9) . . . . ?
O5 C54 C55 C56 -163.5(6) . . . . ?
C53 C54 C55 C56 24.9(11) . . . . ?
O5 C54 C55 C60 13.4(10) . . . . ?
C53 C54 C55 C60 -158.3(7) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C54 C55 C56 C57 176.8(9) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C54 C55 C60 C59 -176.9(9) . . . . ?
O5 C54 C55' C56' -129.0(11) . . . . ?
C53 C54 C55' C56' 43.5(16) . . . . ?
O5 C54 C55' C60' 56.1(10) . . . . ?
C53 C54 C55' C60' -131.3(9) . . . . ?
C60' C55' C56' C57' 0.0 . . . . ?
C54 C55' C56' C57' -174.7(15) . . . . ?
C55' C56' C57' C58' 0.0 . . . . ?
C56' C57' C58' C59' 0.0 . . . . ?
C57' C58' C59' C60' 0.0 . . . . ?
C58' C59' C60' C55' 0.0 . . . . ?
C56' C55' C60' C59' 0.0 . . . . ?
C54 C55' C60' C59' 175.1(14) . . . . ?
C66 C61 C62 C63 -0.2(9) . . . . ?
C61 C62 C63 C64 -1.1(9) . . . . ?
C62 C63 C64 C65 2.0(9) . . . . ?
C63 C64 C65 C66 -1.6(9) . . . . ?
C62 C61 C66 C65 0.7(8) . . . . ?
C62 C61 C66 C67 -178.7(5) . . . . ?
C64 C65 C66 C61 0.2(9) . . . . ?
C64 C65 C66 C67 179.6(5) . . . . ?
Ho2 O6 C67 C68 -4.6(8) . . . . ?
Ho2 O6 C67 C66 175.8(3) . . . . ?
C61 C66 C67 O6 9.4(7) . . . . ?
C65 C66 C67 O6 -170.0(5) . . . . ?
C61 C66 C67 C68 -170.3(5) . . . . ?
C65 C66 C67 C68 10.4(8) . . . . ?
O6 C67 C68 C69 0.8(9) . . . . ?
C66 C67 C68 C69 -179.6(5) . . . . ?
Ho2 O7 C69 C68 10.5(9) . . . . ?
Ho2 O7 C69 C70 -172.1(7) . . . . ?
Ho2 O7 C69 C70' -165.9(7) . . . . ?
C67 C68 C69 O7 -3.6(10) . . . . ?
C67 C68 C69 C70 179.1(9) . . . . ?
C67 C68 C69 C70' 172.8(8) . . . . ?
O7 C69 C70 C71 1.7(12) . . . . ?
C68 C69 C70 C71 179.1(7) . . . . ?
O7 C69 C70 C75 177.2(7) . . . . ?
C68 C69 C70 C75 -5.3(13) . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C69 C70 C71 C72 175.5(13) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C69 C70 C75 C74 -175.5(13) . . . . ?
O7 C69 C70' C71' -30.9(12) . . . . ?
C68 C69 C70' C71' 152.5(8) . . . . ?
O7 C69 C70' C75' 148.3(8) . . . . ?
C68 C69 C70' C75' -28.3(13) . . . . ?
C75' C70' C71' C72' 0.0 . . . . ?
C69 C70' C71' C72' 179.2(14) . . . . ?
C70' C71' C72' C73' 0.0 . . . . ?
C71' C72' C73' C74' 0.0 . . . . ?
C72' C73' C74' C75' 0.0 . . . . ?
C73' C74' C75' C70' 0.0 . . . . ?
C71' C70' C75' C74' 0.0 . . . . ?
C69 C70' C75' C74' -179.2(14) . . . . ?

_refine_diff_density_max         2.178
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.118



####################################################################### 
# 
# 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_shelx_sq
_database_code_depnum_ccdc_archive 'CCDC 1480884'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C154 H118 Er4 N14 O16 S6'
_chemical_formula_weight         3282.02

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'
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1438(11)
_cell_length_b                   16.2441(15)
_cell_length_c                   16.6165(13)
_cell_angle_alpha                77.179(7)
_cell_angle_beta                 70.291(7)
_cell_angle_gamma                76.535(7)
_cell_volume                     3696.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8025
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.398
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
; 
Rigaku Xtalab P200
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            47042
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.104
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             16664
_reflns_number_gt                11145
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       
; 
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_computing_cell_refinement       
; 
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_computing_data_reduction        
; 
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0964P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16664
_refine_ls_number_parameters     1076
_refine_ls_number_restraints     1088
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
Er1 Er 0.35519(2) 0.37054(2) 0.59300(2) 0.03482(9) Uani 1 1 d . . . . .
Er2 Er 0.57462(2) 0.43555(2) 0.41101(2) 0.03445(9) Uani 1 1 d . . . . .
S1 S -0.23447(14) 0.51822(16) 1.07150(13) 0.0628(5) Uani 1 1 d . . . . .
O1 O 0.2847(3) 0.5012(3) 0.6438(3) 0.0415(10) Uani 1 1 d . . . . .
O2 O 0.4550(3) 0.4173(3) 0.6471(3) 0.0371(9) Uani 1 1 d . . . . .
O3 O 0.5085(3) 0.3173(3) 0.4991(3) 0.0473(11) Uani 1 1 d . . . . .
O4 O 0.6677(3) 0.3409(3) 0.3195(3) 0.0544(13) Uani 1 1 d . . . . .
O5 O 0.4935(4) 0.4283(3) 0.3180(3) 0.0520(12) Uani 1 1 d . . . . .
O6 O 0.3057(3) 0.2530(3) 0.5788(3) 0.0450(11) Uani 1 1 d . . . . .
O7 O 0.2534(3) 0.4228(3) 0.5100(3) 0.0428(10) Uani 1 1 d . . . . .
O8 O 0.5798(3) 0.5191(2) 0.5078(3) 0.0336(9) Uani 1 1 d . . . . .
H8 H 0.6214 0.4880 0.5446 0.040 Uiso 1 1 calc R U . . .
N1 N 0.2084(3) 0.3607(3) 0.7234(3) 0.0401(12) Uani 1 1 d . . . . .
N2 N -0.0577(4) 0.5293(4) 0.9129(4) 0.0527(15) Uani 1 1 d . . . . .
N3 N 0.4216(4) 0.2553(4) 0.6956(4) 0.0483(14) Uani 1 1 d . . . . .
N4 N 0.6905(4) 0.1696(4) 0.8104(4) 0.0641(18) Uani 1 1 d . . . . .
N5 N 0.6838(4) 0.3371(4) 0.4872(4) 0.0498(14) Uani 1 1 d . . . . .
N6 N 0.7676(6) 0.0357(5) 0.6010(7) 0.092(3) Uani 1 1 d . . . . .
C1 C 0.1689(5) 0.2919(5) 0.7650(4) 0.0490(16) Uani 1 1 d . . . . .
H1 H 0.1977 0.2393 0.7438 0.059 Uiso 1 1 calc R U . . .
C2 C 0.0890(5) 0.2914(5) 0.8371(5) 0.0560(19) Uani 1 1 d . . . . .
H2 H 0.0674 0.2392 0.8667 0.067 Uiso 1 1 calc R U . . .
C3 C 0.0420(5) 0.3677(5) 0.8644(5) 0.0537(18) Uani 1 1 d . . . . .
H3 H -0.0138 0.3690 0.9129 0.064 Uiso 1 1 calc R U . . .
C4 C 0.0757(4) 0.4438(4) 0.8213(4) 0.0435(15) Uani 1 1 d . . . . .
C5 C 0.0284(4) 0.5271(5) 0.8428(5) 0.0486(16) Uani 1 1 d . . . . .
C6 C 0.0666(5) 0.5972(5) 0.7935(5) 0.0546(18) Uani 1 1 d . . . . .
H6 H 0.0337 0.6526 0.8059 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1520(5) 0.5908(5) 0.7256(5) 0.0521(18) Uani 1 1 d . . . . .
H7 H 0.1758 0.6413 0.6933 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2025(4) 0.5107(4) 0.7049(5) 0.0446(15) Uani 1 1 d . . . . .
C9 C 0.1618(4) 0.4371(4) 0.7510(4) 0.0379(13) Uani 1 1 d . . . . .
C10 C -0.0948(5) 0.5985(6) 0.9436(5) 0.062(2) Uani 1 1 d . . . . .
H10 H -0.0633 0.6466 0.9208 0.075 Uiso 1 1 calc R U . . .
C11 C -0.1845(5) 0.6059(6) 1.0131(5) 0.060(2) Uani 1 1 d . . . . .
C12 C -0.2390(6) 0.6809(7) 1.0414(6) 0.071(2) Uani 1 1 d . . . . .
C13 C -0.3226(6) 0.6619(9) 1.1094(6) 0.086(3) Uani 1 1 d . . . . .
H13 H -0.3703 0.7052 1.1364 0.103 Uiso 1 1 calc R U . . .
C14 C -0.3289(6) 0.5792(7) 1.1321(6) 0.071(2) Uani 1 1 d . . . . .
H14 H -0.3800 0.5571 1.1767 0.085 Uiso 1 1 calc R U . . .
C15 C -0.2133(8) 0.7710(7) 1.0041(7) 0.097(3) Uani 1 1 d . . . . .
H15A H -0.1463 0.7658 0.9691 0.146 Uiso 1 1 calc R U . . .
H15B H -0.2239 0.8021 1.0517 0.146 Uiso 1 1 calc R U . . .
H15C H -0.2535 0.8024 0.9678 0.146 Uiso 1 1 calc R U . . .
C16 C 0.3999(6) 0.1780(5) 0.7271(6) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.3449 0.1661 0.7195 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4529(6) 0.1127(5) 0.7707(6) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.4356 0.0575 0.7907 0.081 Uiso 1 1 calc R U . . .
C18 C 0.5290(6) 0.1301(5) 0.7838(5) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.5658 0.0867 0.8136 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5550(5) 0.2121(5) 0.7540(4) 0.0482(16) Uani 1 1 d . . . . .
C20 C 0.6350(5) 0.2349(5) 0.7656(5) 0.0524(17) Uani 1 1 d . . . . .
C21 C 0.6509(5) 0.3169(5) 0.7383(5) 0.0535(18) Uani 1 1 d . . . . .
H21 H 0.7035 0.3324 0.7469 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5914(5) 0.3796(5) 0.6975(5) 0.0525(17) Uani 1 1 d . . . . .
H22 H 0.6045 0.4364 0.6796 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5147(4) 0.3604(4) 0.6832(4) 0.0375(13) Uani 1 1 d . . . . .
C24 C 0.4975(4) 0.2742(4) 0.7116(4) 0.0416(14) Uani 1 1 d . . . . .
C25 C 0.7778(6) 0.1701(5) 0.7918(6) 0.066(2) Uani 0.5 1 d D . P A 1
H25 H 0.8037 0.2095 0.7425 0.079 Uiso 0.5 1 calc R U P A 1
S2 S 0.7926(6) 0.0554(5) 0.9340(5) 0.0940(18) Uani 0.5 1 d D U P A 1
C26 C 0.8464(9) 0.1158(7) 0.8382(8) 0.087(3) Uani 0.5 1 d D U P A 1
C27 C 0.9441(10) 0.1122(10) 0.8165(11) 0.072(3) Uani 0.5 1 d D U P A 1
C28 C 0.9707(16) 0.0536(11) 0.8882(12) 0.082(3) Uani 0.5 1 d D U P A 1
H28 H 1.0349 0.0400 0.8891 0.099 Uiso 0.5 1 calc R U P A 1
C29 C 0.9005(10) 0.0190(11) 0.9537(13) 0.088(3) Uani 0.5 1 d D U P A 1
H29 H 0.9100 -0.0198 1.0033 0.106 Uiso 0.5 1 calc R U P A 1
C30 C 0.9953(17) 0.1630(15) 0.7337(12) 0.094(5) Uani 0.5 1 d D U P A 1
H30A H 0.9775 0.1528 0.6858 0.141 Uiso 0.5 1 calc R U P A 1
H30B H 1.0642 0.1452 0.7229 0.141 Uiso 0.5 1 calc R U P A 1
H30C H 0.9778 0.2242 0.7383 0.141 Uiso 0.5 1 calc R U P A 1
C25' C 0.7778(6) 0.1701(5) 0.7918(6) 0.066(2) Uani 0.5 1 d . . P A 2
H25' H 0.8068 0.2124 0.7476 0.079 Uiso 0.5 1 calc R U P A 2
S2' S 0.7822(8) 0.0210(6) 0.9157(7) 0.141(3) Uani 0.5 1 d D U P A 2
C26' C 0.8361(10) 0.1022(8) 0.8409(9) 0.082(3) Uani 0.5 1 d D U P A 2
C27' C 0.9300(10) 0.1042(12) 0.8332(11) 0.078(3) Uani 0.5 1 d D U P A 2
C28' C 0.9566(17) 0.0313(12) 0.8955(12) 0.084(3) Uani 0.5 1 d D U P A 2
H28' H 1.0180 0.0178 0.9033 0.101 Uiso 0.5 1 calc R U P A 2
C29' C 0.8870(11) -0.0151(13) 0.9409(14) 0.103(3) Uani 0.5 1 d D U P A 2
H29' H 0.8954 -0.0637 0.9833 0.123 Uiso 0.5 1 calc R U P A 2
C30' C 0.9949(17) 0.1632(15) 0.7771(13) 0.116(6) Uani 0.5 1 d D U P A 2
H30D H 1.0201 0.1484 0.7186 0.174 Uiso 0.5 1 calc R U P A 2
H30E H 1.0477 0.1582 0.8005 0.174 Uiso 0.5 1 calc R U P A 2
H30F H 0.9601 0.2222 0.7750 0.174 Uiso 0.5 1 calc R U P A 2
C31 C 0.7738(5) 0.3464(6) 0.4828(6) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.7920 0.4011 0.4604 0.079 Uiso 1 1 calc R U . . .
C32 C 0.8396(5) 0.2789(5) 0.5099(6) 0.068(2) Uani 1 1 d . . . . .
H32 H 0.9003 0.2888 0.5064 0.082 Uiso 1 1 calc R U . . .
C33 C 0.8173(7) 0.2023(6) 0.5400(7) 0.079(3) Uani 1 1 d . . . . .
H33 H 0.8619 0.1568 0.5584 0.095 Uiso 1 1 calc R U . . .
C34 C 0.7296(6) 0.1872(5) 0.5451(6) 0.069(2) Uani 1 1 d . . . . .
C35 C 0.7005(6) 0.1032(6) 0.5770(7) 0.080(3) Uani 1 1 d . . . . .
C36 C 0.6144(6) 0.0938(6) 0.5708(7) 0.072(2) Uani 1 1 d . . . . .
H36 H 0.5975 0.0384 0.5849 0.087 Uiso 1 1 calc R U . . .
C37 C 0.5501(6) 0.1663(5) 0.5435(6) 0.067(2) Uani 1 1 d . . . . .
H37 H 0.4904 0.1580 0.5426 0.080 Uiso 1 1 calc R U . . .
C38 C 0.5722(5) 0.2455(5) 0.5191(5) 0.059(2) Uani 1 1 d . . . . .
C39 C 0.6660(5) 0.2570(4) 0.5153(5) 0.0462(16) Uani 1 1 d . . . . .
C40 C 0.7396(7) -0.0293(6) 0.6509(9) 0.103(4) Uani 0.5 1 d D . P B 1
H40 H 0.6732 -0.0301 0.6715 0.123 Uiso 0.5 1 calc R U P B 1
S3 S 0.9244(7) -0.1009(6) 0.6421(6) 0.099(2) Uani 0.5 1 d D U P B 1
C41 C 0.8050(9) -0.1059(9) 0.6799(9) 0.098(3) Uani 0.5 1 d D U P B 1
C42 C 0.7906(19) -0.1851(11) 0.7249(9) 0.102(3) Uani 0.5 1 d D U P B 1
C43 C 0.8790(17) -0.244(2) 0.7289(17) 0.100(3) Uani 0.5 1 d D U P B 1
H43 H 0.8820 -0.3011 0.7577 0.120 Uiso 0.5 1 calc R U P B 1
C44 C 0.956(2) -0.2053(9) 0.6865(15) 0.099(3) Uani 0.5 1 d D U P B 1
H44 H 1.0201 -0.2327 0.6818 0.118 Uiso 0.5 1 calc R U P B 1
C45 C 0.6948(18) -0.2117(19) 0.7669(16) 0.112(6) Uani 0.5 1 d D U P B 1
H45A H 0.6510 -0.1674 0.7996 0.167 Uiso 0.5 1 calc R U P B 1
H45B H 0.7011 -0.2659 0.8064 0.167 Uiso 0.5 1 calc R U P B 1
H45C H 0.6698 -0.2193 0.7223 0.167 Uiso 0.5 1 calc R U P B 1
C40' C 0.7396(7) -0.0293(6) 0.6509(9) 0.103(4) Uani 0.5 1 d . . P B 2
H40' H 0.6734 -0.0306 0.6753 0.123 Uiso 0.5 1 calc R U P B 2
S3' S 0.9278(7) -0.1152(6) 0.6061(6) 0.106(2) Uani 0.5 1 d D U P B 2
C41' C 0.8112(9) -0.1056(9) 0.6722(9) 0.098(3) Uani 0.5 1 d D U P B 2
C42' C 0.7831(18) -0.1734(13) 0.7348(10) 0.103(3) Uani 0.5 1 d D U P B 2
C43' C 0.8654(17) -0.2429(19) 0.7298(18) 0.100(3) Uani 0.5 1 d D U P B 2
H43' H 0.8657 -0.2973 0.7658 0.119 Uiso 0.5 1 calc R U P B 2
C44' C 0.941(2) -0.2165(10) 0.6651(15) 0.102(3) Uani 0.5 1 d D U P B 2
H44' H 1.0012 -0.2536 0.6526 0.122 Uiso 0.5 1 calc R U P B 2
C45' C 0.6897(17) -0.1883(18) 0.8028(15) 0.108(6) Uani 0.5 1 d D U P B 2
H45D H 0.6731 -0.1495 0.8452 0.161 Uiso 0.5 1 calc R U P B 2
H45E H 0.6961 -0.2478 0.8321 0.161 Uiso 0.5 1 calc R U P B 2
H45F H 0.6394 -0.1771 0.7750 0.161 Uiso 0.5 1 calc R U P B 2
C46 C 0.8128(9) 0.2229(9) 0.2284(6) 0.066(3) Uani 0.5 1 d G U P C 1
H46 H 0.7934 0.2147 0.2899 0.079 Uiso 0.5 1 calc R U P C 1
C47 C 0.8974(8) 0.1760(8) 0.1835(8) 0.074(3) Uani 0.5 1 d G U P C 1
H47 H 0.9359 0.1357 0.2143 0.089 Uiso 0.5 1 calc R U P C 1
C48 C 0.9258(7) 0.1880(8) 0.0936(8) 0.076(3) Uani 0.5 1 d G U P C 1
H48 H 0.9837 0.1559 0.0629 0.091 Uiso 0.5 1 calc R U P C 1
C49 C 0.8696(9) 0.2469(8) 0.0486(6) 0.075(3) Uani 0.5 1 d G U P C 1
H49 H 0.8890 0.2551 -0.0129 0.090 Uiso 0.5 1 calc R U P C 1
C50 C 0.7850(8) 0.2938(8) 0.0935(7) 0.067(3) Uani 0.5 1 d G U P C 1
H50 H 0.7466 0.3340 0.0627 0.081 Uiso 0.5 1 calc R U P C 1
C51 C 0.7566(7) 0.2818(8) 0.1834(7) 0.064(3) Uani 0.5 1 d DG U P C 1
C46' C 0.8211(8) 0.2124(8) 0.2649(6) 0.066(3) Uani 0.5 1 d G U P C 2
H46' H 0.7937 0.2065 0.3260 0.079 Uiso 0.5 1 calc R U P C 2
C47' C 0.9093(8) 0.1642(8) 0.2292(7) 0.075(3) Uani 0.5 1 d G U P C 2
H47' H 0.9420 0.1253 0.2658 0.090 Uiso 0.5 1 calc R U P C 2
C48' C 0.9495(6) 0.1729(8) 0.1399(8) 0.074(3) Uani 0.5 1 d G U P C 2
H48' H 1.0097 0.1400 0.1154 0.088 Uiso 0.5 1 calc R U P C 2
C49' C 0.9016(8) 0.2298(8) 0.0863(6) 0.072(3) Uani 0.5 1 d G U P C 2
H49' H 0.9291 0.2358 0.0252 0.087 Uiso 0.5 1 calc R U P C 2
C50' C 0.8135(8) 0.2781(8) 0.1220(7) 0.066(3) Uani 0.5 1 d G U P C 2
H50' H 0.7807 0.3170 0.0854 0.079 Uiso 0.5 1 calc R U P C 2
C51' C 0.7732(6) 0.2693(8) 0.2113(7) 0.059(3) Uani 0.5 1 d DG U P C 2
C52 C 0.6756(5) 0.3290(5) 0.2449(6) 0.066(2) Uani 1 1 d D . . . .
C53 C 0.6042(7) 0.3606(7) 0.2048(6) 0.083(3) Uani 1 1 d . . . . .
H53 H 0.6169 0.3507 0.1473 0.099 Uiso 1 1 calc R U . . .
C54 C 0.5140(6) 0.4064(6) 0.2451(5) 0.062(2) Uani 1 1 d . . . . .
C55 C 0.4369(7) 0.4250(7) 0.2038(5) 0.082(3) Uani 1 1 d . . . . .
C56 C 0.4573(10) 0.4274(14) 0.1160(7) 0.166(8) Uani 1 1 d . . . . .
H56 H 0.5215 0.4179 0.0802 0.200 Uiso 1 1 calc R U . . .
C57 C 0.3833(12) 0.4437(16) 0.0807(8) 0.189(10) Uani 1 1 d . . . . .
H57 H 0.3972 0.4464 0.0201 0.226 Uiso 1 1 calc R U . . .
C58 C 0.2883(10) 0.4563(13) 0.1321(8) 0.154(7) Uani 1 1 d . . . . .
H58 H 0.2382 0.4690 0.1066 0.185 Uiso 1 1 calc R U . . .
C59 C 0.2687(8) 0.4503(8) 0.2183(7) 0.097(4) Uani 1 1 d . . . . .
H59 H 0.2047 0.4577 0.2548 0.117 Uiso 1 1 calc R U . . .
C60 C 0.3445(7) 0.4329(6) 0.2527(6) 0.071(2) Uani 1 1 d . . . . .
H60 H 0.3305 0.4261 0.3138 0.086 Uiso 1 1 calc R U . . .
C61 C 0.2831(12) 0.0851(10) 0.5990(14) 0.079(3) Uani 0.5 1 d G U P D 1
H61 H 0.3316 0.0977 0.6163 0.095 Uiso 0.5 1 calc R U P D 1
C62 C 0.2677(13) 0.0013(8) 0.6138(13) 0.090(3) Uani 0.5 1 d G U P D 1
H62 H 0.3057 -0.0435 0.6413 0.108 Uiso 0.5 1 calc R U P D 1
C63 C 0.1968(12) -0.0171(6) 0.5884(11) 0.089(3) Uani 0.5 1 d G U P D 1
H63 H 0.1862 -0.0745 0.5986 0.107 Uiso 0.5 1 calc R U P D 1
C64 C 0.1412(10) 0.0483(8) 0.5483(10) 0.089(3) Uani 0.5 1 d G U P D 1
H64 H 0.0927 0.0358 0.5309 0.107 Uiso 0.5 1 calc R U P D 1
C65 C 0.1566(11) 0.1322(7) 0.5334(10) 0.081(3) Uani 0.5 1 d G U P D 1
H65 H 0.1187 0.1770 0.5060 0.098 Uiso 0.5 1 calc R U P D 1
C66 C 0.2276(12) 0.1506(6) 0.5588(11) 0.073(3) Uani 0.5 1 d DG U P D 1
C61' C 0.2833(10) 0.0802(10) 0.5906(15) 0.079(3) Uani 0.5 1 d G U P D 2
H61' H 0.3460 0.0868 0.5849 0.095 Uiso 0.5 1 calc R U P D 2
C62' C 0.2593(12) -0.0011(8) 0.6114(14) 0.087(3) Uani 0.5 1 d G U P D 2
H62' H 0.3056 -0.0501 0.6200 0.104 Uiso 0.5 1 calc R U P D 2
C63' C 0.1677(12) -0.0106(6) 0.6196(11) 0.092(3) Uani 0.5 1 d G U P D 2
H63' H 0.1513 -0.0662 0.6339 0.111 Uiso 0.5 1 calc R U P D 2
C64' C 0.1000(9) 0.0611(9) 0.6071(11) 0.094(3) Uani 0.5 1 d G U P D 2
H64' H 0.0374 0.0546 0.6127 0.112 Uiso 0.5 1 calc R U P D 2
C65' C 0.1240(11) 0.1424(7) 0.5863(10) 0.086(3) Uani 0.5 1 d G U P D 2
H65' H 0.0778 0.1915 0.5777 0.103 Uiso 0.5 1 calc R U P D 2
C66' C 0.2157(12) 0.1520(7) 0.5780(11) 0.074(3) Uani 0.5 1 d DG U P D 2
C67 C 0.2415(5) 0.2426(4) 0.5495(5) 0.0503(17) Uani 1 1 d D . . . .
C68 C 0.1913(5) 0.3050(5) 0.5045(6) 0.0565(19) Uani 1 1 d . . . . .
H68 H 0.1486 0.2879 0.4832 0.068 Uiso 1 1 calc R U . . .
C69 C 0.1974(4) 0.3922(4) 0.4870(5) 0.0434(15) Uani 1 1 d . . . . .
C70 C 0.1385(5) 0.4533(5) 0.4358(5) 0.0476(16) Uani 1 1 d . . . . .
C71 C 0.0642(5) 0.4323(5) 0.4171(5) 0.058(2) Uani 1 1 d . . . . .
H71 H 0.0507 0.3757 0.4363 0.070 Uiso 1 1 calc R U . . .
C72 C 0.0094(5) 0.4917(6) 0.3712(6) 0.066(2) Uani 1 1 d . . . . .
H72 H -0.0400 0.4753 0.3582 0.080 Uiso 1 1 calc R U . . .
C73 C 0.0268(5) 0.5729(6) 0.3450(5) 0.061(2) Uani 1 1 d . . . . .
H73 H -0.0113 0.6139 0.3145 0.073 Uiso 1 1 calc R U . . .
C74 C 0.1001(5) 0.5970(5) 0.3624(5) 0.060(2) Uani 1 1 d . . . . .
H74 H 0.1122 0.6541 0.3437 0.072 Uiso 1 1 calc R U . . .
C75 C 0.1546(5) 0.5382(5) 0.4065(5) 0.0503(17) Uani 1 1 d . . . . .
H75 H 0.2047 0.5551 0.4177 0.060 Uiso 1 1 calc R U . . .
N7 N 0.7895(8) -0.0729(8) 0.1597(8) 0.048(3) Uani 0.5 1 d . U P . .
N8 N 0.5114(13) 0.0696(11) 0.3577(15) 0.107(6) Uani 0.5 1 d . U P . .
C76 C 0.4869(11) 0.1403(10) 0.3464(12) 0.063(4) Uani 0.5 1 d . U P . .
C77 C 0.4472(10) 0.2199(8) 0.3691(9) 0.044(3) Uani 0.5 1 d . U P . .
H77A H 0.3781 0.2287 0.3809 0.065 Uiso 0.5 1 calc R U P . .
H77B H 0.4736 0.2638 0.3216 0.065 Uiso 0.5 1 calc R U P . .
H77C H 0.4617 0.2242 0.4211 0.065 Uiso 0.5 1 calc R U P . .
C78 C 0.7588(9) -0.0089(9) 0.1572(9) 0.043(3) Uani 0.5 1 d . U P . .
C79 C 0.7137(15) 0.0809(12) 0.1502(15) 0.085(6) Uani 0.5 1 d . U P . .
H79A H 0.7135 0.1027 0.0903 0.128 Uiso 0.5 1 calc R U P . .
H79B H 0.7491 0.1142 0.1669 0.128 Uiso 0.5 1 calc R U P . .
H79C H 0.6480 0.0862 0.1886 0.128 Uiso 0.5 1 calc R U P . .


_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
Er1 O6 2.292(4) . ?
Er1 O7 2.302(4) . ?
Er1 O8 2.316(4) 2_666 ?
Er1 O2 2.328(4) . ?
Er1 O1 2.343(4) . ?
Er1 O3 2.407(4) . ?
Er1 N3 2.507(6) . ?
Er1 N1 2.535(5) . ?
Er1 Er2 3.5320(5) 2_666 ?
Er1 Er2 3.8395(5) . ?
Er2 O4 2.291(5) . ?
Er2 O5 2.311(5) . ?
Er2 O8 2.312(4) 2_666 ?
Er2 O3 2.344(4) . ?
Er2 O8 2.353(4) . ?
Er2 O2 2.370(4) 2_666 ?
Er2 O1 2.391(4) 2_666 ?
Er2 N5 2.485(6) . ?
Er2 Er1 3.5320(5) 2_666 ?
Er2 Er2 3.7782(6) 2_666 ?
S1 C14 1.688(9) . ?
S1 C11 1.714(9) . ?
O1 C8 1.317(7) . ?
O1 Er2 2.391(4) 2_666 ?
O2 C23 1.328(7) . ?
O2 Er2 2.370(4) 2_666 ?
O3 C38 1.385(9) . ?
O4 C52 1.258(10) . ?
O5 C54 1.256(8) . ?
O6 C67 1.281(8) . ?
O7 C69 1.270(7) . ?
O8 Er2 2.312(4) 2_666 ?
O8 Er1 2.316(4) 2_666 ?
O8 H8 1.0000 . ?
N1 C1 1.331(8) . ?
N1 C9 1.370(8) . ?
N2 C10 1.268(10) . ?
N2 C5 1.426(8) . ?
N3 C16 1.320(9) . ?
N3 C24 1.375(9) . ?
N4 C25' 1.254(10) . ?
N4 C25 1.254(10) . ?
N4 C20 1.428(9) . ?
N5 C39 1.339(9) . ?
N5 C31 1.382(9) . ?
N6 C40' 1.250(13) . ?
N6 C40 1.250(13) . ?
N6 C35 1.399(11) . ?
C1 C2 1.386(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(10) . ?
C3 H3 0.9500 . ?
C4 C9 1.428(8) . ?
C4 C5 1.436(10) . ?
C5 C6 1.369(10) . ?
C6 C7 1.401(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(9) . ?
C10 C11 1.457(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(12) . ?
C12 C13 1.427(12) . ?
C12 C15 1.541(14) . ?
C13 C14 1.330(14) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.343(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.412(10) . ?
C18 H18 0.9500 . ?
C19 C24 1.401(9) . ?
C19 C20 1.428(10) . ?
C20 C21 1.359(10) . ?
C21 C22 1.410(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.430(9) . ?
C25 C26 1.506(9) . ?
C25 H25 0.9500 . ?
S2 C29 1.719(9) . ?
S2 C26 1.721(9) . ?
C26 C27 1.390(9) . ?
C27 C28 1.459(10) . ?
C27 C30 1.499(10) . ?
C28 C29 1.363(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25' C26' 1.515(9) . ?
C25' H25' 0.9500 . ?
S2' C29' 1.716(10) . ?
S2' C26' 1.744(9) . ?
C26' C27' 1.391(10) . ?
C27' C28' 1.466(10) . ?
C27' C30' 1.476(10) . ?
C28' C29' 1.354(10) . ?
C28' H28' 0.9500 . ?
C29' H29' 0.9500 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C32 1.404(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.312(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(13) . ?
C33 H33 0.9500 . ?
C34 C39 1.421(10) . ?
C34 C35 1.463(13) . ?
C35 C36 1.387(13) . ?
C36 C37 1.438(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.346(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.456(10) . ?
C40 C41 1.498(10) . ?
C40 H40 0.9500 . ?
S3 C41 1.718(9) . ?
S3 C44 1.719(9) . ?
C41 C42 1.362(10) . ?
C42 C43 1.462(10) . ?
C42 C45 1.502(10) . ?
C43 C44 1.357(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C40' C41' 1.508(10) . ?
C40' H40' 0.9500 . ?
S3' C44' 1.725(10) . ?
S3' C41' 1.728(9) . ?
C41' C42' 1.374(10) . ?
C42' C43' 1.467(10) . ?
C42' C45' 1.516(10) . ?
C43' C44' 1.361(10) . ?
C43' H43' 0.9500 . ?
C44' H44' 0.9500 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.484(7) . ?
C46' C47' 1.3900 . ?
C46' C51' 1.3900 . ?
C46' H46' 0.9500 . ?
C47' C48' 1.3900 . ?
C47' H47' 0.9500 . ?
C48' C49' 1.3900 . ?
C48' H48' 0.9500 . ?
C49' C50' 1.3900 . ?
C49' H49' 0.9500 . ?
C50' C51' 1.3900 . ?
C50' H50' 0.9500 . ?
C51' C52 1.566(8) . ?
C52 C53 1.398(14) . ?
C53 C54 1.414(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.485(13) . ?
C55 C60 1.353(12) . ?
C55 C56 1.379(14) . ?
C56 C57 1.381(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.397(19) . ?
C57 H57 0.9500 . ?
C58 C59 1.347(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(14) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.524(8) . ?
C61' C62' 1.3900 . ?
C61' C66' 1.3900 . ?
C61' H61' 0.9500 . ?
C62' C63' 1.3900 . ?
C62' H62' 0.9500 . ?
C63' C64' 1.3900 . ?
C63' H63' 0.9500 . ?
C64' C65' 1.3900 . ?
C64' H64' 0.9500 . ?
C65' C66' 1.3900 . ?
C65' H65' 0.9500 . ?
C66' C67 1.542(8) . ?
C67 C68 1.361(10) . ?
C68 C69 1.400(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.494(10) . ?
C70 C71 1.393(9) . ?
C70 C75 1.405(10) . ?
C71 C72 1.389(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.353(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.392(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.363(10) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
N7 C78 1.033(16) . ?
N8 C76 1.12(2) . ?
C76 C77 1.37(2) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.46(2) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Er1 O7 74.54(16) . . ?
O6 Er1 O8 132.09(15) . 2_666 ?
O7 Er1 O8 74.63(14) . 2_666 ?
O6 Er1 O2 144.95(15) . . ?
O7 Er1 O2 140.37(15) . . ?
O8 Er1 O2 71.95(14) 2_666 . ?
O6 Er1 O1 137.31(15) . . ?
O7 Er1 O1 80.61(16) . . ?
O8 Er1 O1 70.47(14) 2_666 . ?
O2 Er1 O1 68.64(14) . . ?
O6 Er1 O3 86.73(16) . . ?
O7 Er1 O3 107.76(16) . . ?
O8 Er1 O3 69.09(14) 2_666 . ?
O2 Er1 O3 79.42(15) . . ?
O1 Er1 O3 134.35(14) . . ?
O6 Er1 N3 78.33(18) . . ?
O7 Er1 N3 151.65(17) . . ?
O8 Er1 N3 131.63(16) 2_666 . ?
O2 Er1 N3 67.46(17) . . ?
O1 Er1 N3 115.41(18) . . ?
O3 Er1 N3 78.48(18) . . ?
O6 Er1 N1 78.11(17) . . ?
O7 Er1 N1 87.22(16) . . ?
O8 Er1 N1 135.29(15) 2_666 . ?
O2 Er1 N1 101.92(15) . . ?
O1 Er1 N1 66.39(16) . . ?
O3 Er1 N1 155.14(16) . . ?
N3 Er1 N1 79.22(18) . . ?
O6 Er1 Er2 172.48(12) . 2_666 ?
O7 Er1 Er2 98.67(11) . 2_666 ?
O8 Er1 Er2 41.23(10) 2_666 2_666 ?
O2 Er1 Er2 41.71(10) . 2_666 ?
O1 Er1 Er2 42.26(10) . 2_666 ?
O3 Er1 Er2 92.39(11) . 2_666 ?
N3 Er1 Er2 108.83(14) . 2_666 ?
N1 Er1 Er2 105.13(12) . 2_666 ?
O6 Er1 Er2 115.09(11) . . ?
O7 Er1 Er2 94.17(11) . . ?
O8 Er1 Er2 33.90(9) 2_666 . ?
O2 Er1 Er2 68.79(10) . . ?
O1 Er1 Er2 100.68(10) . . ?
O3 Er1 Er2 35.55(11) . . ?
N3 Er1 Er2 104.76(13) . . ?
N1 Er1 Er2 166.62(12) . . ?
Er2 Er1 Er2 61.499(11) 2_666 . ?
O4 Er2 O5 71.70(19) . . ?
O4 Er2 O8 143.78(15) . 2_666 ?
O5 Er2 O8 80.03(16) . 2_666 ?
O4 Er2 O3 85.68(16) . . ?
O5 Er2 O3 86.73(17) . . ?
O8 Er2 O3 70.28(14) 2_666 . ?
O4 Er2 O8 142.68(16) . . ?
O5 Er2 O8 143.06(16) . . ?
O8 Er2 O8 71.80(15) 2_666 . ?
O3 Er2 O8 105.07(15) . . ?
O4 Er2 O2 118.65(17) . 2_666 ?
O5 Er2 O2 80.25(16) . 2_666 ?
O8 Er2 O2 76.87(14) 2_666 2_666 ?
O3 Er2 O2 146.28(14) . 2_666 ?
O8 Er2 O2 70.58(14) . 2_666 ?
O4 Er2 O1 81.38(15) . 2_666 ?
O5 Er2 O1 119.80(16) . 2_666 ?
O8 Er2 O1 133.44(14) 2_666 2_666 ?
O3 Er2 O1 144.26(16) . 2_666 ?
O8 Er2 O1 69.03(14) . 2_666 ?
O2 Er2 O1 67.18(14) 2_666 2_666 ?
O4 Er2 N5 73.6(2) . . ?
O5 Er2 N5 137.85(19) . . ?
O8 Er2 N5 118.02(17) 2_666 . ?
O3 Er2 N5 67.46(18) . . ?
O8 Er2 N5 77.87(17) . . ?
O2 Er2 N5 138.56(17) 2_666 . ?
O1 Er2 N5 76.94(17) 2_666 . ?
O4 Er2 Er1 121.33(12) . 2_666 ?
O5 Er2 Er1 120.24(13) . 2_666 ?
O8 Er2 Er1 92.24(10) 2_666 2_666 ?
O3 Er2 Er1 145.53(12) . 2_666 ?
O8 Er2 Er1 40.46(10) . 2_666 ?
O2 Er2 Er1 40.81(10) 2_666 2_666 ?
O1 Er2 Er1 41.23(10) 2_666 2_666 ?
N5 Er2 Er1 98.01(13) . 2_666 ?
O4 Er2 Er2 171.41(14) . 2_666 ?
O5 Er2 Er2 113.06(12) . 2_666 ?
O8 Er2 Er2 36.27(10) 2_666 2_666 ?
O3 Er2 Er2 87.44(11) . 2_666 ?
O8 Er2 Er2 35.54(9) . 2_666 ?
O2 Er2 Er2 69.76(10) 2_666 2_666 ?
O1 Er2 Er2 101.42(10) 2_666 2_666 ?
N5 Er2 Er2 99.01(14) . 2_666 ?
Er1 Er2 Er2 63.262(11) 2_666 2_666 ?
O4 Er2 Er1 119.64(12) . . ?
O5 Er2 Er1 85.54(12) . . ?
O8 Er2 Er1 33.97(10) 2_666 . ?
O3 Er2 Er1 36.66(10) . . ?
O8 Er2 Er1 84.22(9) . . ?
O2 Er2 Er1 110.84(9) 2_666 . ?
O1 Er2 Er1 152.45(11) 2_666 . ?
N5 Er2 Er1 91.49(14) . . ?
Er1 Er2 Er1 118.502(11) 2_666 . ?
Er2 Er2 Er1 55.240(10) 2_666 . ?
C14 S1 C11 92.3(5) . . ?
C8 O1 Er1 122.2(4) . . ?
C8 O1 Er2 137.7(4) . 2_666 ?
Er1 O1 Er2 96.51(14) . 2_666 ?
C23 O2 Er1 119.8(4) . . ?
C23 O2 Er2 141.5(4) . 2_666 ?
Er1 O2 Er2 97.48(15) . 2_666 ?
C38 O3 Er2 116.4(4) . . ?
C38 O3 Er1 126.8(4) . . ?
Er2 O3 Er1 107.80(17) . . ?
C52 O4 Er2 136.2(5) . . ?
C54 O5 Er2 136.9(5) . . ?
C67 O6 Er1 134.1(4) . . ?
C69 O7 Er1 135.8(4) . . ?
Er2 O8 Er1 112.13(16) 2_666 2_666 ?
Er2 O8 Er2 108.19(15) 2_666 . ?
Er1 O8 Er2 98.31(15) 2_666 . ?
Er2 O8 H8 112.4 2_666 . ?
Er1 O8 H8 112.4 2_666 . ?
Er2 O8 H8 112.4 . . ?
C1 N1 C9 116.6(6) . . ?
C1 N1 Er1 128.3(5) . . ?
C9 N1 Er1 115.0(4) . . ?
C10 N2 C5 118.8(7) . . ?
C16 N3 C24 117.9(6) . . ?
C16 N3 Er1 128.4(5) . . ?
C24 N3 Er1 113.2(4) . . ?
C25' N4 C20 118.9(7) . . ?
C25 N4 C20 118.9(7) . . ?
C39 N5 C31 114.3(6) . . ?
C39 N5 Er2 115.7(5) . . ?
C31 N5 Er2 127.3(5) . . ?
C40' N6 C35 119.0(8) . . ?
C40 N6 C35 119.0(8) . . ?
N1 C1 C2 124.9(7) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C3 C2 C1 118.4(7) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.2(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C9 117.1(6) . . ?
C3 C4 C5 124.0(6) . . ?
C9 C4 C5 118.8(6) . . ?
C6 C5 N2 125.5(7) . . ?
C6 C5 C4 118.5(6) . . ?
N2 C5 C4 115.9(6) . . ?
C5 C6 C7 122.7(7) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O1 C8 C7 122.8(6) . . ?
O1 C8 C9 119.1(6) . . ?
C7 C8 C9 118.1(6) . . ?
N1 C9 C8 116.5(5) . . ?
N1 C9 C4 122.5(6) . . ?
C8 C9 C4 121.0(6) . . ?
N2 C10 C11 121.5(8) . . ?
N2 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 126.2(8) . . ?
C12 C11 S1 111.6(6) . . ?
C10 C11 S1 122.1(7) . . ?
C11 C12 C13 109.5(9) . . ?
C11 C12 C15 124.9(8) . . ?
C13 C12 C15 125.6(9) . . ?
C14 C13 C12 115.0(9) . . ?
C14 C13 H13 122.5 . . ?
C12 C13 H13 122.5 . . ?
C13 C14 S1 111.5(7) . . ?
C13 C14 H14 124.3 . . ?
S1 C14 H14 124.3 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 123.9(7) . . ?
N3 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C18 C17 C16 118.2(7) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 121.0(7) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C24 C19 C18 117.2(6) . . ?
C24 C19 C20 119.0(7) . . ?
C18 C19 C20 123.8(7) . . ?
C21 C20 N4 124.1(7) . . ?
C21 C20 C19 119.1(6) . . ?
N4 C20 C19 116.7(7) . . ?
C20 C21 C22 121.6(7) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 121.5(7) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
O2 C23 C22 124.0(6) . . ?
O2 C23 C24 118.6(5) . . ?
C22 C23 C24 117.3(6) . . ?
N3 C24 C19 121.6(6) . . ?
N3 C24 C23 116.9(6) . . ?
C19 C24 C23 121.5(6) . . ?
N4 C25 C26 127.8(9) . . ?
N4 C25 H25 116.1 . . ?
C26 C25 H25 116.1 . . ?
C29 S2 C26 90.3(9) . . ?
C27 C26 C25 128.8(12) . . ?
C27 C26 S2 117.4(10) . . ?
C25 C26 S2 113.7(9) . . ?
C26 C27 C28 104.1(15) . . ?
C26 C27 C30 120.0(16) . . ?
C28 C27 C30 136.0(16) . . ?
C29 C28 C27 117.9(19) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C28 C29 S2 110.4(15) . . ?
C28 C29 H29 124.8 . . ?
S2 C29 H29 124.8 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C25' C26' 118.9(9) . . ?
N4 C25' H25' 120.6 . . ?
C26' C25' H25' 120.6 . . ?
C29' S2' C26' 87.9(10) . . ?
C27' C26' C25' 123.0(12) . . ?
C27' C26' S2' 117.7(11) . . ?
C25' C26' S2' 119.2(10) . . ?
C26' C27' C28' 105.2(16) . . ?
C26' C27' C30' 131.1(18) . . ?
C28' C27' C30' 123.7(16) . . ?
C29' C28' C27' 115(2) . . ?
C29' C28' H28' 122.6 . . ?
C27' C28' H28' 122.6 . . ?
C28' C29' S2' 114.5(17) . . ?
C28' C29' H29' 122.8 . . ?
S2' C29' H29' 122.8 . . ?
C27' C30' H30D 109.5 . . ?
C27' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
N5 C31 C32 123.3(8) . . ?
N5 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C33 C32 C31 120.0(8) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.5(9) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C39 117.6(8) . . ?
C33 C34 C35 123.4(8) . . ?
C39 C34 C35 119.0(8) . . ?
C36 C35 N6 124.6(9) . . ?
C36 C35 C34 118.1(8) . . ?
N6 C35 C34 116.8(8) . . ?
C35 C36 C37 121.3(8) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 121.8(8) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 O3 122.8(7) . . ?
C37 C38 C39 118.8(7) . . ?
O3 C38 C39 118.4(6) . . ?
N5 C39 C34 124.3(7) . . ?
N5 C39 C38 115.2(6) . . ?
C34 C39 C38 120.4(7) . . ?
N6 C40 C41 123.7(11) . . ?
N6 C40 H40 118.1 . . ?
C41 C40 H40 118.1 . . ?
C41 S3 C44 93.2(11) . . ?
C42 C41 C40 132.7(16) . . ?
C42 C41 S3 110.5(13) . . ?
C40 C41 S3 116.5(10) . . ?
C41 C42 C43 113(2) . . ?
C41 C42 C45 125(2) . . ?
C43 C42 C45 122.2(19) . . ?
C44 C43 C42 112(3) . . ?
C44 C43 H43 124.2 . . ?
C42 C43 H43 124.2 . . ?
C43 C44 S3 112(2) . . ?
C43 C44 H44 124.2 . . ?
S3 C44 H44 124.2 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C40' C41' 119.9(11) . . ?
N6 C40' H40' 120.0 . . ?
C41' C40' H40' 120.0 . . ?
C44' S3' C41' 84.9(11) . . ?
C42' C41' C40' 121.3(16) . . ?
C42' C41' S3' 118.9(14) . . ?
C40' C41' S3' 119.1(11) . . ?
C41' C42' C43' 108(2) . . ?
C41' C42' C45' 134(2) . . ?
C43' C42' C45' 118.1(18) . . ?
C44' C43' C42' 109(3) . . ?
C44' C43' H43' 125.7 . . ?
C42' C43' H43' 125.7 . . ?
C43' C44' S3' 119(2) . . ?
C43' C44' H44' 120.3 . . ?
S3' C44' H44' 120.3 . . ?
C42' C45' H45D 109.5 . . ?
C42' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C42' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 H46 120.0 . . ?
C51 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 C52 130.1(8) . . ?
C46 C51 C52 109.7(8) . . ?
C47' C46' C51' 120.0 . . ?
C47' C46' H46' 120.0 . . ?
C51' C46' H46' 120.0 . . ?
C48' C47' C46' 120.0 . . ?
C48' C47' H47' 120.0 . . ?
C46' C47' H47' 120.0 . . ?
C47' C48' C49' 120.0 . . ?
C47' C48' H48' 120.0 . . ?
C49' C48' H48' 120.0 . . ?
C50' C49' C48' 120.0 . . ?
C50' C49' H49' 120.0 . . ?
C48' C49' H49' 120.0 . . ?
C51' C50' C49' 120.0 . . ?
C51' C50' H50' 120.0 . . ?
C49' C50' H50' 120.0 . . ?
C50' C51' C46' 120.0 . . ?
C50' C51' C52 115.9(8) . . ?
C46' C51' C52 124.1(8) . . ?
O4 C52 C53 123.6(6) . . ?
O4 C52 C51 129.4(9) . . ?
C53 C52 C51 106.9(9) . . ?
O4 C52 C51' 108.1(8) . . ?
C53 C52 C51' 128.1(8) . . ?
C52 C53 C54 123.5(7) . . ?
C52 C53 H53 118.3 . . ?
C54 C53 H53 118.3 . . ?
O5 C54 C53 122.6(8) . . ?
O5 C54 C55 117.4(8) . . ?
C53 C54 C55 119.9(8) . . ?
C60 C55 C56 118.1(10) . . ?
C60 C55 C54 120.5(8) . . ?
C56 C55 C54 121.2(9) . . ?
C55 C56 C57 119.1(12) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C56 C57 C58 121.6(12) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C59 C58 C57 119.0(12) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C58 C59 C60 118.5(11) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C55 C60 C59 123.5(9) . . ?
C55 C60 H60 118.2 . . ?
C59 C60 H60 118.2 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 H61 120.0 . . ?
C66 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 C67 121.3(11) . . ?
C61 C66 C67 118.5(11) . . ?
C62' C61' C66' 120.0 . . ?
C62' C61' H61' 120.0 . . ?
C66' C61' H61' 120.0 . . ?
C61' C62' C63' 120.0 . . ?
C61' C62' H62' 120.0 . . ?
C63' C62' H62' 120.0 . . ?
C64' C63' C62' 120.0 . . ?
C64' C63' H63' 120.0 . . ?
C62' C63' H63' 120.0 . . ?
C63' C64' C65' 120.0 . . ?
C63' C64' H64' 120.0 . . ?
C65' C64' H64' 120.0 . . ?
C64' C65' C66' 120.0 . . ?
C64' C65' H65' 120.0 . . ?
C66' C65' H65' 120.0 . . ?
C65' C66' C61' 120.0 . . ?
C65' C66' C67 118.6(11) . . ?
C61' C66' C67 121.3(11) . . ?
O6 C67 C68 125.8(6) . . ?
O6 C67 C66 116.4(8) . . ?
C68 C67 C66 117.5(8) . . ?
O6 C67 C66' 113.8(8) . . ?
C68 C67 C66' 120.1(9) . . ?
C67 C68 C69 125.5(6) . . ?
C67 C68 H68 117.3 . . ?
C69 C68 H68 117.3 . . ?
O7 C69 C68 123.4(6) . . ?
O7 C69 C70 117.0(6) . . ?
C68 C69 C70 119.5(6) . . ?
C71 C70 C75 116.5(7) . . ?
C71 C70 C69 123.6(7) . . ?
C75 C70 C69 119.9(6) . . ?
C72 C71 C70 121.9(7) . . ?
C72 C71 H71 119.0 . . ?
C70 C71 H71 119.0 . . ?
C73 C72 C71 119.5(7) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C72 C73 C74 120.6(7) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C75 C74 C73 119.7(8) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C70 121.8(7) . . ?
C74 C75 H75 119.1 . . ?
C70 C75 H75 119.1 . . ?
N8 C76 C77 156(2) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N7 C78 C79 177.1(17) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 -4.8(10) . . . . ?
Er1 N1 C1 C2 179.0(5) . . . . ?
N1 C1 C2 C3 5.3(12) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C2 C3 C4 C9 -2.3(10) . . . . ?
C2 C3 C4 C5 176.8(7) . . . . ?
C10 N2 C5 C6 -13.4(11) . . . . ?
C10 N2 C5 C4 169.2(7) . . . . ?
C3 C4 C5 C6 -177.5(7) . . . . ?
C9 C4 C5 C6 1.7(10) . . . . ?
C3 C4 C5 N2 0.1(10) . . . . ?
C9 C4 C5 N2 179.3(6) . . . . ?
N2 C5 C6 C7 179.6(7) . . . . ?
C4 C5 C6 C7 -3.0(12) . . . . ?
C5 C6 C7 C8 0.3(12) . . . . ?
Er1 O1 C8 C7 -168.9(5) . . . . ?
Er2 O1 C8 C7 37.9(10) 2_666 . . . ?
Er1 O1 C8 C9 9.9(8) . . . . ?
Er2 O1 C8 C9 -143.3(5) 2_666 . . . ?
C6 C7 C8 O1 -177.4(7) . . . . ?
C6 C7 C8 C9 3.8(11) . . . . ?
C1 N1 C9 C8 -178.2(6) . . . . ?
Er1 N1 C9 C8 -1.5(7) . . . . ?
C1 N1 C9 C4 0.7(9) . . . . ?
Er1 N1 C9 C4 177.4(5) . . . . ?
O1 C8 C9 N1 -5.0(9) . . . . ?
C7 C8 C9 N1 173.8(6) . . . . ?
O1 C8 C9 C4 176.1(6) . . . . ?
C7 C8 C9 C4 -5.0(10) . . . . ?
C3 C4 C9 N1 2.8(9) . . . . ?
C5 C4 C9 N1 -176.4(6) . . . . ?
C3 C4 C9 C8 -178.4(6) . . . . ?
C5 C4 C9 C8 2.4(9) . . . . ?
C5 N2 C10 C11 177.7(7) . . . . ?
N2 C10 C11 C12 -168.4(8) . . . . ?
N2 C10 C11 S1 12.4(11) . . . . ?
C14 S1 C11 C12 1.3(7) . . . . ?
C14 S1 C11 C10 -179.4(7) . . . . ?
C10 C11 C12 C13 178.8(8) . . . . ?
S1 C11 C12 C13 -1.9(10) . . . . ?
C10 C11 C12 C15 -0.6(15) . . . . ?
S1 C11 C12 C15 178.7(8) . . . . ?
C11 C12 C13 C14 1.8(12) . . . . ?
C15 C12 C13 C14 -178.8(10) . . . . ?
C12 C13 C14 S1 -0.9(12) . . . . ?
C11 S1 C14 C13 -0.2(8) . . . . ?
C24 N3 C16 C17 -4.2(13) . . . . ?
Er1 N3 C16 C17 167.4(7) . . . . ?
N3 C16 C17 C18 2.0(15) . . . . ?
C16 C17 C18 C19 -0.2(14) . . . . ?
C17 C18 C19 C24 0.9(12) . . . . ?
C17 C18 C19 C20 -180.0(8) . . . . ?
C25' N4 C20 C21 -34.1(12) . . . . ?
C25 N4 C20 C21 -34.1(12) . . . . ?
C25' N4 C20 C19 149.5(8) . . . . ?
C25 N4 C20 C19 149.5(8) . . . . ?
C24 C19 C20 C21 2.5(11) . . . . ?
C18 C19 C20 C21 -176.6(8) . . . . ?
C24 C19 C20 N4 179.1(6) . . . . ?
C18 C19 C20 N4 0.0(11) . . . . ?
N4 C20 C21 C22 -177.3(7) . . . . ?
C19 C20 C21 C22 -1.1(12) . . . . ?
C20 C21 C22 C23 -0.3(12) . . . . ?
Er1 O2 C23 C22 163.4(5) . . . . ?
Er2 O2 C23 C22 -0.6(10) 2_666 . . . ?
Er1 O2 C23 C24 -18.6(7) . . . . ?
Er2 O2 C23 C24 177.4(4) 2_666 . . . ?
C21 C22 C23 O2 178.3(6) . . . . ?
C21 C22 C23 C24 0.2(10) . . . . ?
C16 N3 C24 C19 4.8(10) . . . . ?
Er1 N3 C24 C19 -168.1(5) . . . . ?
C16 N3 C24 C23 -174.9(7) . . . . ?
Er1 N3 C24 C23 12.2(7) . . . . ?
C18 C19 C24 N3 -3.2(10) . . . . ?
C20 C19 C24 N3 177.6(6) . . . . ?
C18 C19 C24 C23 176.5(7) . . . . ?
C20 C19 C24 C23 -2.6(10) . . . . ?
O2 C23 C24 N3 2.9(9) . . . . ?
C22 C23 C24 N3 -179.0(6) . . . . ?
O2 C23 C24 C19 -176.8(6) . . . . ?
C22 C23 C24 C19 1.3(10) . . . . ?
C20 N4 C25 C26 171.0(9) . . . . ?
N4 C25 C26 C27 176.6(9) . . . . ?
N4 C25 C26 S2 -7.5(15) . . . . ?
C29 S2 C26 C27 -0.06(16) . . . . ?
C29 S2 C26 C25 -176.5(12) . . . . ?
C25 C26 C27 C28 175.8(14) . . . . ?
S2 C26 C27 C28 0.0(2) . . . . ?
C25 C26 C27 C30 -4.5(14) . . . . ?
S2 C26 C27 C30 179.7(2) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C30 C27 C28 C29 -179.6(4) . . . . ?
C27 C28 C29 S2 -0.1(5) . . . . ?
C26 S2 C29 C28 0.1(3) . . . . ?
C20 N4 C25' C26' 178.4(9) . . . . ?
N4 C25' C26' C27' -171.1(9) . . . . ?
N4 C25' C26' S2' 4.9(15) . . . . ?
C29' S2' C26' C27' 0.06(16) . . . . ?
C29' S2' C26' C25' -176.1(15) . . . . ?
C25' C26' C27' C28' 176.1(15) . . . . ?
S2' C26' C27' C28' 0.06(19) . . . . ?
C25' C26' C27' C30' -4.1(15) . . . . ?
S2' C26' C27' C30' 179.9(2) . . . . ?
C26' C27' C28' C29' -0.2(4) . . . . ?
C30' C27' C28' C29' 180.0(4) . . . . ?
C27' C28' C29' S2' 0.2(5) . . . . ?
C26' S2' C29' C28' -0.2(4) . . . . ?
C39 N5 C31 C32 -3.3(12) . . . . ?
Er2 N5 C31 C32 -163.6(7) . . . . ?
N5 C31 C32 C33 1.0(15) . . . . ?
C31 C32 C33 C34 0.1(16) . . . . ?
C32 C33 C34 C39 1.1(15) . . . . ?
C32 C33 C34 C35 179.2(10) . . . . ?
C40' N6 C35 C36 -29.4(18) . . . . ?
C40 N6 C35 C36 -29.4(18) . . . . ?
C40' N6 C35 C34 159.2(11) . . . . ?
C40 N6 C35 C34 159.2(11) . . . . ?
C33 C34 C35 C36 -173.5(10) . . . . ?
C39 C34 C35 C36 4.6(14) . . . . ?
C33 C34 C35 N6 -1.6(16) . . . . ?
C39 C34 C35 N6 176.6(9) . . . . ?
N6 C35 C36 C37 -178.4(10) . . . . ?
C34 C35 C36 C37 -7.1(15) . . . . ?
C35 C36 C37 C38 3.0(15) . . . . ?
C36 C37 C38 O3 -174.7(8) . . . . ?
C36 C37 C38 C39 3.8(14) . . . . ?
Er2 O3 C38 C37 -157.8(7) . . . . ?
Er1 O3 C38 C37 59.3(11) . . . . ?
Er2 O3 C38 C39 23.7(9) . . . . ?
Er1 O3 C38 C39 -119.2(6) . . . . ?
C31 N5 C39 C34 4.7(11) . . . . ?
Er2 N5 C39 C34 167.4(6) . . . . ?
C31 N5 C39 C38 -179.0(7) . . . . ?
Er2 N5 C39 C38 -16.4(8) . . . . ?
C33 C34 C39 N5 -3.8(13) . . . . ?
C35 C34 C39 N5 178.0(8) . . . . ?
C33 C34 C39 C38 -179.9(8) . . . . ?
C35 C34 C39 C38 1.9(13) . . . . ?
C37 C38 C39 N5 177.5(8) . . . . ?
O3 C38 C39 N5 -3.9(10) . . . . ?
C37 C38 C39 C34 -6.1(12) . . . . ?
O3 C38 C39 C34 172.5(7) . . . . ?
C35 N6 C40 C41 179.1(12) . . . . ?
N6 C40 C41 C42 -171.4(13) . . . . ?
N6 C40 C41 S3 0.9(19) . . . . ?
C44 S3 C41 C42 -0.02(16) . . . . ?
C44 S3 C41 C40 -174.0(16) . . . . ?
C40 C41 C42 C43 173(2) . . . . ?
S3 C41 C42 C43 0.0(2) . . . . ?
C40 C41 C42 C45 -7(2) . . . . ?
S3 C41 C42 C45 180.0(2) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C45 C42 C43 C44 -179.9(3) . . . . ?
C42 C43 C44 S3 -0.1(5) . . . . ?
C41 S3 C44 C43 0.0(4) . . . . ?
C35 N6 C40' C41' 175.3(12) . . . . ?
N6 C40' C41' C42' 171.9(11) . . . . ?
N6 C40' C41' S3' -18.0(19) . . . . ?
C44' S3' C41' C42' -0.02(17) . . . . ?
C44' S3' C41' C40' -170.4(17) . . . . ?
C40' C41' C42' C43' 170.2(18) . . . . ?
S3' C41' C42' C43' 0.0(2) . . . . ?
C40' C41' C42' C45' -9.8(18) . . . . ?
S3' C41' C42' C45' 180.0(3) . . . . ?
C41' C42' C43' C44' 0.1(4) . . . . ?
C45' C42' C43' C44' -179.9(4) . . . . ?
C42' C43' C44' S3' -0.1(5) . . . . ?
C41' S3' C44' C43' 0.1(4) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C49 C50 C51 C52 173.4(14) . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C46 C51 C52 -174.7(11) . . . . ?
C51' C46' C47' C48' 0.0 . . . . ?
C46' C47' C48' C49' 0.0 . . . . ?
C47' C48' C49' C50' 0.0 . . . . ?
C48' C49' C50' C51' 0.0 . . . . ?
C49' C50' C51' C46' 0.0 . . . . ?
C49' C50' C51' C52 177.8(11) . . . . ?
C47' C46' C51' C50' 0.0 . . . . ?
C47' C46' C51' C52 -177.7(12) . . . . ?
Er2 O4 C52 C53 -20.1(12) . . . . ?
Er2 O4 C52 C51 160.0(9) . . . . ?
Er2 O4 C52 C51' 163.8(7) . . . . ?
C50 C51 C52 O4 -151.4(9) . . . . ?
C46 C51 C52 O4 22.6(13) . . . . ?
C50 C51 C52 C53 28.7(13) . . . . ?
C46 C51 C52 C53 -157.3(7) . . . . ?
C50' C51' C52 O4 -153.2(7) . . . . ?
C46' C51' C52 O4 24.5(11) . . . . ?
C50' C51' C52 C53 30.9(13) . . . . ?
C46' C51' C52 C53 -151.3(9) . . . . ?
O4 C52 C53 C54 -2.6(14) . . . . ?
C51 C52 C53 C54 177.3(10) . . . . ?
C51' C52 C53 C54 172.7(9) . . . . ?
Er2 O5 C54 C53 13.1(13) . . . . ?
Er2 O5 C54 C55 -171.1(6) . . . . ?
C52 C53 C54 O5 5.8(14) . . . . ?
C52 C53 C54 C55 -169.9(9) . . . . ?
O5 C54 C55 C60 -25.2(14) . . . . ?
C53 C54 C55 C60 150.7(10) . . . . ?
O5 C54 C55 C56 160.6(13) . . . . ?
C53 C54 C55 C56 -23.5(17) . . . . ?
C60 C55 C56 C57 5(3) . . . . ?
C54 C55 C56 C57 179.0(16) . . . . ?
C55 C56 C57 C58 -1(3) . . . . ?
C56 C57 C58 C59 -2(3) . . . . ?
C57 C58 C59 C60 1(3) . . . . ?
C56 C55 C60 C59 -5.6(19) . . . . ?
C54 C55 C60 C59 180.0(10) . . . . ?
C58 C59 C60 C55 2.7(19) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C64 C65 C66 C67 -175.5(13) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C61 C66 C67 175.6(13) . . . . ?
C66' C61' C62' C63' 0.0 . . . . ?
C61' C62' C63' C64' 0.0 . . . . ?
C62' C63' C64' C65' 0.0 . . . . ?
C63' C64' C65' C66' 0.0 . . . . ?
C64' C65' C66' C61' 0.0 . . . . ?
C64' C65' C66' C67 176.4(13) . . . . ?
C62' C61' C66' C65' 0.0 . . . . ?
C62' C61' C66' C67 -176.3(13) . . . . ?
Er1 O6 C67 C68 10.7(11) . . . . ?
Er1 O6 C67 C66 -175.5(8) . . . . ?
Er1 O6 C67 C66' -162.9(8) . . . . ?
C65 C66 C67 O6 176.6(9) . . . . ?
C61 C66 C67 O6 1.1(12) . . . . ?
C65 C66 C67 C68 -9.1(16) . . . . ?
C61 C66 C67 C68 175.4(8) . . . . ?
C65' C66' C67 O6 150.8(9) . . . . ?
C61' C66' C67 O6 -32.9(12) . . . . ?
C65' C66' C67 C68 -23.3(15) . . . . ?
C61' C66' C67 C68 153.1(9) . . . . ?
O6 C67 C68 C69 -4.0(13) . . . . ?
C66 C67 C68 C69 -177.7(10) . . . . ?
C66' C67 C68 C69 169.3(10) . . . . ?
Er1 O7 C69 C68 -6.4(11) . . . . ?
Er1 O7 C69 C70 176.0(4) . . . . ?
C67 C68 C69 O7 1.7(13) . . . . ?
C67 C68 C69 C70 179.3(7) . . . . ?
O7 C69 C70 C71 -170.0(7) . . . . ?
C68 C69 C70 C71 12.2(11) . . . . ?
O7 C69 C70 C75 7.5(10) . . . . ?
C68 C69 C70 C75 -170.3(7) . . . . ?
C75 C70 C71 C72 0.7(12) . . . . ?
C69 C70 C71 C72 178.2(7) . . . . ?
C70 C71 C72 C73 -1.4(13) . . . . ?
C71 C72 C73 C74 1.1(13) . . . . ?
C72 C73 C74 C75 -0.3(13) . . . . ?
C73 C74 C75 C70 -0.4(12) . . . . ?
C71 C70 C75 C74 0.2(11) . . . . ?
C69 C70 C75 C74 -177.5(7) . . . . ?

_refine_diff_density_max         1.823
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.148



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480885'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H102 Gd4 N14 O16 S6'
_chemical_formula_weight         2745.46

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'
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.516(2)
_cell_length_b                   14.781(3)
_cell_length_c                   31.602(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.855(3)
_cell_angle_gamma                90.00
_cell_volume                     5776.5(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10967
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2728
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_T_max  0.7581
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            47928
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.02
_reflns_number_total             10122
_reflns_number_gt                8093
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0958P)²+117.4397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10122
_refine_ls_number_parameters     759
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2108
_refine_ls_wR_factor_gt          0.1984
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.71447(4) 0.52565(4) 0.069068(16) 0.03328(18) Uani 1 1 d . . .
Gd2 Gd 0.52935(4) 0.37165(4) 0.006652(17) 0.03437(18) Uani 1 1 d . . .
S2 S 1.1942(6) 0.0105(5) 0.16738(16) 0.121(3) Uani 1 1 d . . .
S3 S 0.7203(4) 0.2163(4) -0.27859(19) 0.104(2) Uani 1 1 d . . .
O1 O 0.5524(6) 0.4451(6) 0.0769(2) 0.0370(18) Uani 1 1 d . . .
O2 O 0.7190(6) 0.3744(6) 0.0426(2) 0.0398(19) Uani 1 1 d . . .
O3 O 0.4155(6) 0.3522(6) -0.0614(2) 0.0380(18) Uani 1 1 d . . .
O4 O 0.8324(6) 0.6371(6) 0.1005(3) 0.041(2) Uani 1 1 d . . .
O5 O 0.8316(6) 0.5566(6) 0.0192(2) 0.0399(19) Uani 1 1 d . . .
O6 O 0.3842(8) 0.3014(7) 0.0330(3) 0.053(2) Uani 1 1 d . . .
O7 O 0.5562(8) 0.2178(7) 0.0109(5) 0.091(4) Uani 1 1 d . . .
O8 O 0.6086(6) 0.5180(5) 0.0016(2) 0.0335(17) Uani 1 1 d . . .
H8 H 0.6534 0.5209 -0.0220 0.040 Uiso 1 1 calc R . .
N1 N 0.6783(8) 0.5149(8) 0.1461(3) 0.042(2) Uani 1 1 d . . .
N2 N 0.3914(10) 0.4761(9) 0.2322(3) 0.059(3) Uani 1 1 d . . .
N3 N 0.8787(8) 0.4326(8) 0.1034(3) 0.041(2) Uani 1 1 d . . .
N4 N 1.0373(9) 0.1319(8) 0.1149(3) 0.050(3) Uani 1 1 d . . .
N5 N 0.6322(7) 0.3621(7) -0.0579(3) 0.041(2) Uani 1 1 d . . .
N6 N 0.6005(9) 0.2644(9) -0.2053(4) 0.055(3) Uani 1 1 d . . .
C1 C 0.5757(9) 0.4862(8) 0.1502(4) 0.038(3) Uani 1 1 d . A .
C2 C 0.5087(9) 0.4526(9) 0.1131(4) 0.038(3) Uani 1 1 d . . .
C3 C 0.4036(10) 0.4269(10) 0.1156(4) 0.047(3) Uani 1 1 d . A .
H3A H 0.3583 0.4034 0.0912 0.057 Uiso 1 1 calc R . .
C4 C 0.3643(11) 0.4364(10) 0.1553(4) 0.052(3) Uani 1 1 d . . .
H4A H 0.2910 0.4211 0.1564 0.062 Uiso 1 1 calc R A .
C5 C 0.4260(11) 0.4660(10) 0.1913(4) 0.051(3) Uani 1 1 d . A .
C6 C 0.5372(10) 0.4910(9) 0.1904(4) 0.045(3) Uani 1 1 d . . .
C7 C 0.6062(12) 0.5248(10) 0.2256(4) 0.053(3) Uani 1 1 d . A .
H7A H 0.5827 0.5296 0.2527 0.064 Uiso 1 1 calc R . .
C8 C 0.7087(11) 0.5508(10) 0.2206(4) 0.051(3) Uani 1 1 d . . .
H8A H 0.7579 0.5718 0.2444 0.061 Uiso 1 1 calc R A .
C9 C 0.7405(10) 0.5462(10) 0.1797(4) 0.047(3) Uani 1 1 d . A .
H9A H 0.8106 0.5670 0.1766 0.057 Uiso 1 1 calc R . .
S1 S 0.3302(9) 0.5268(8) 0.3168(3) 0.080(3) Uani 0.583(10) 1 d PDU A 1
C10 C 0.3102(19) 0.4320(17) 0.2405(6) 0.050(4) Uani 0.583(10) 1 d PDU A 1
H10A H 0.2752 0.3895 0.2204 0.060 Uiso 0.583(10) 1 calc PR A 1
C11 C 0.2698(15) 0.4476(13) 0.2821(5) 0.052(4) Uani 0.583(10) 1 d PDU A 1
C12 C 0.1794(16) 0.4107(15) 0.2943(7) 0.060(4) Uani 0.583(10) 1 d PDU A 1
C13 C 0.164(2) 0.4526(18) 0.3345(7) 0.071(4) Uani 0.583(10) 1 d PDU A 1
C14 C 0.241(2) 0.512(2) 0.3522(8) 0.079(5) Uani 0.583(10) 1 d PDU A 1
C15 C 0.112(2) 0.3317(17) 0.2725(9) 0.073(7) Uani 0.583(10) 1 d PDU A 1
H15A H 0.1383 0.3152 0.2459 0.109 Uiso 0.583(10) 1 calc PR A 1
H15B H 0.0356 0.3502 0.2658 0.109 Uiso 0.583(10) 1 calc PR A 1
H15C H 0.1176 0.2794 0.2918 0.109 Uiso 0.583(10) 1 calc PR A 1
S1' S 0.3253(15) 0.4766(13) 0.3201(5) 0.099(4) Uani 0.417(10) 1 d PDU A 2
C10' C 0.298(3) 0.516(2) 0.2342(9) 0.058(5) Uani 0.417(10) 1 d PDU A 2
H10B H 0.2602 0.5436 0.2092 0.069 Uiso 0.417(10) 1 calc PR A 2
C11' C 0.2495(19) 0.519(2) 0.2749(7) 0.061(4) Uani 0.417(10) 1 d PDU A 2
C12' C 0.148(2) 0.554(2) 0.2744(8) 0.064(5) Uani 0.417(10) 1 d PDU A 2
C13' C 0.134(3) 0.560(3) 0.3190(8) 0.073(4) Uani 0.417(10) 1 d PDU A 2
C14' C 0.218(3) 0.515(3) 0.3422(12) 0.077(5) Uani 0.417(10) 1 d PDU A 2
C15' C 0.0681(18) 0.6059(15) 0.2408(7) 0.027(5) Uani 0.417(10) 1 d PDU A 2
H15D H 0.0885 0.5973 0.2123 0.041 Uiso 0.417(10) 1 calc PR A 2
H15E H 0.0704 0.6705 0.2479 0.041 Uiso 0.417(10) 1 calc PR A 2
H15F H -0.0053 0.5829 0.2409 0.041 Uiso 0.417(10) 1 calc PR A 2
C16 C 0.8789(9) 0.3432(8) 0.0914(3) 0.032(2) Uani 1 1 d U . .
C17 C 0.7936(9) 0.3152(9) 0.0585(3) 0.039(3) Uani 1 1 d . . .
C18 C 0.7947(10) 0.2265(9) 0.0442(4) 0.046(3) Uani 1 1 d . . .
H18A H 0.7411 0.2066 0.0215 0.055 Uiso 1 1 calc R . .
C19 C 0.8740(11) 0.1667(10) 0.0629(4) 0.052(3) Uani 1 1 d . . .
H19A H 0.8715 0.1059 0.0532 0.062 Uiso 1 1 calc R . .
C20 C 0.9555(10) 0.1920(9) 0.0948(3) 0.041(3) Uani 1 1 d . . .
C21 C 0.9581(9) 0.2803(9) 0.1094(3) 0.038(3) Uani 1 1 d . . .
C22 C 1.0409(10) 0.3140(10) 0.1415(4) 0.048(3) Uani 1 1 d . . .
H22A H 1.0964 0.2749 0.1549 0.058 Uiso 1 1 calc R . .
C23 C 1.0398(10) 0.4024(10) 0.1529(4) 0.048(3) Uani 1 1 d . . .
H23A H 1.0940 0.4251 0.1747 0.057 Uiso 1 1 calc R . .
C24 C 0.9601(10) 0.4600(11) 0.1328(4) 0.051(3) Uani 1 1 d . . .
H24A H 0.9637 0.5222 0.1405 0.061 Uiso 1 1 calc R . .
C25 C 1.0691(10) 0.0670(9) 0.0941(4) 0.044(3) Uani 1 1 d . . .
H25A H 1.0387 0.0588 0.0650 0.053 Uiso 1 1 calc R . .
C26 C 1.1505(13) 0.0055(10) 0.1139(4) 0.056(4) Uani 1 1 d . . .
C27 C 1.2050(14) -0.0604(11) 0.0938(5) 0.066(4) Uani 1 1 d . . .
C28 C 1.286(2) -0.1006(15) 0.1257(8) 0.119(9) Uani 1 1 d . . .
H28A H 1.3319 -0.1483 0.1194 0.143 Uiso 1 1 calc R . .
C29 C 1.291(3) -0.067(2) 0.1634(9) 0.20(2) Uani 1 1 d . . .
H29 H 1.3445 -0.0836 0.1868 0.239 Uiso 1 1 calc R . .
C30 C 1.1816(16) -0.0878(13) 0.0481(5) 0.081(5) Uani 1 1 d . . .
H30A H 1.1229 -0.0504 0.0332 0.121 Uiso 1 1 calc R . .
H30B H 1.1599 -0.1516 0.0462 0.121 Uiso 1 1 calc R . .
H30C H 1.2465 -0.0795 0.0347 0.121 Uiso 1 1 calc R . .
C31 C 0.5715(9) 0.3347(8) -0.0948(4) 0.037(3) Uani 1 1 d . . .
C32 C 0.4577(9) 0.3222(8) -0.0947(4) 0.037(3) Uani 1 1 d . . .
C33 C 0.3973(9) 0.2830(9) -0.1305(4) 0.041(3) Uani 1 1 d . . .
H33A H 0.3227 0.2710 -0.1307 0.049 Uiso 1 1 calc R . .
C34 C 0.4455(10) 0.2608(9) -0.1668(4) 0.043(3) Uani 1 1 d . . .
H34A H 0.4032 0.2307 -0.1902 0.051 Uiso 1 1 calc R . .
C35 C 0.5519(10) 0.2814(9) -0.1694(4) 0.048(3) Uani 1 1 d . . .
C36 C 0.6178(9) 0.3175(9) -0.1327(4) 0.042(3) Uani 1 1 d . . .
C37 C 0.7295(10) 0.3380(10) -0.1320(4) 0.052(4) Uani 1 1 d . . .
H37A H 0.7636 0.3313 -0.1567 0.062 Uiso 1 1 calc R . .
C38 C 0.7854(11) 0.3683(10) -0.0932(4) 0.055(4) Uani 1 1 d . . .
H38A H 0.8606 0.3805 -0.0911 0.066 Uiso 1 1 calc R . .
C39 C 0.7373(10) 0.3810(10) -0.0583(4) 0.049(3) Uani 1 1 d . . .
H39A H 0.7791 0.4041 -0.0330 0.058 Uiso 1 1 calc R . .
C40 C 0.5469(13) 0.2729(10) -0.2416(5) 0.059(4) Uani 1 1 d . . .
H40A H 0.4739 0.2925 -0.2442 0.071 Uiso 1 1 calc R . .
C41 C 0.5942(15) 0.2529(13) -0.2810(5) 0.079(6) Uani 1 1 d . . .
C42 C 0.5408(19) 0.2682(13) -0.3249(5) 0.084(6) Uani 1 1 d . . .
C43 C 0.609(3) 0.245(2) -0.3525(7) 0.136(13) Uani 1 1 d . . .
H43A H 0.5893 0.2468 -0.3828 0.164 Uiso 1 1 calc R . .
C44 C 0.705(3) 0.2218(19) -0.3341(9) 0.134(13) Uani 1 1 d . . .
H44 H 0.7617 0.2084 -0.3497 0.160 Uiso 1 1 calc R . .
C45 C 0.427(3) 0.311(2) -0.3378(7) 0.137(11) Uani 1 1 d . . .
H45A H 0.4102 0.3150 -0.3691 0.206 Uiso 1 1 calc R . .
H45B H 0.4252 0.3710 -0.3252 0.206 Uiso 1 1 calc R . .
H45C H 0.3725 0.2722 -0.3273 0.206 Uiso 1 1 calc R . .
C46 C 0.9607(12) 0.7519(10) 0.1206(5) 0.060(4) Uani 1 1 d . . .
H46A H 0.9285 0.7472 0.1468 0.089 Uiso 1 1 calc R . .
H46B H 0.9509 0.8135 0.1091 0.089 Uiso 1 1 calc R . .
H46C H 1.0381 0.7380 0.1269 0.089 Uiso 1 1 calc R . .
C47 C 0.9066(10) 0.6860(9) 0.0881(4) 0.047(3) Uani 1 1 d . . .
C48 C 0.9394(10) 0.6797(10) 0.0474(4) 0.048(3) Uani 1 1 d . . .
H48A H 0.9910 0.7223 0.0407 0.058 Uiso 1 1 calc R . .
C49 C 0.9019(10) 0.6159(9) 0.0164(4) 0.043(3) Uani 1 1 d . . .
C50 C 0.9523(12) 0.6137(10) -0.0241(4) 0.055(4) Uani 1 1 d . . .
H50A H 0.9175 0.5664 -0.0432 0.082 Uiso 1 1 calc R . .
H50B H 1.0297 0.6007 -0.0169 0.082 Uiso 1 1 calc R . .
H50C H 0.9423 0.6725 -0.0385 0.082 Uiso 1 1 calc R . .
C51 C 0.2479(13) 0.2196(14) 0.0604(7) 0.094(7) Uani 1 1 d . . .
H51A H 0.2093 0.2775 0.0571 0.140 Uiso 1 1 calc R . .
H51B H 0.2591 0.2017 0.0906 0.140 Uiso 1 1 calc R . .
H51C H 0.2052 0.1732 0.0432 0.140 Uiso 1 1 calc R . .
C52 C 0.3578(14) 0.2297(13) 0.0451(7) 0.079(5) Uani 1 1 d . . .
C53 C 0.4222(14) 0.1556(13) 0.0485(5) 0.073(5) Uani 1 1 d . . .
H53A H 0.3995 0.1033 0.0621 0.087 Uiso 1 1 calc R . .
C54 C 0.5203(15) 0.1528(13) 0.0328(8) 0.088(6) Uani 1 1 d . . .
C55 C 0.5873(16) 0.0661(14) 0.0402(8) 0.107(8) Uani 1 1 d . . .
H55A H 0.6541 0.0730 0.0279 0.161 Uiso 1 1 calc R . .
H55B H 0.5455 0.0151 0.0263 0.161 Uiso 1 1 calc R . .
H55C H 0.6052 0.0545 0.0710 0.161 Uiso 1 1 calc R . .
N7 N 0.1250(17) 0.0677(12) 0.9656(7) 0.111(6) Uani 1 1 d . . .
C56 C 0.2000(18) 0.1057(13) 0.9549(8) 0.092(6) Uani 1 1 d . . .
C57 C 0.2865(16) 0.1513(13) 0.9442(7) 0.086(6) Uani 1 1 d . . .
H57A H 0.3505 0.1384 0.9654 0.128 Uiso 1 1 calc R . .
H57B H 0.2717 0.2164 0.9438 0.128 Uiso 1 1 calc R . .
H57C H 0.2997 0.1318 0.9158 0.128 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O4 2.330(8) . ?
Gd1 O8 2.335(7) . ?
Gd1 O5 2.357(7) . ?
Gd1 O2 2.390(8) . ?
Gd1 O1 2.398(8) . ?
Gd1 O3 2.418(8) 3_665 ?
Gd1 N1 2.549(9) . ?
Gd1 N3 2.569(10) . ?
Gd1 Gd2 3.6102(9) . ?
Gd1 Gd2 3.8852(9) 3_665 ?
Gd2 O7 2.300(11) . ?
Gd2 O6 2.353(9) . ?
Gd2 O8 2.360(7) 3_665 ?
Gd2 O8 2.395(8) . ?
Gd2 O3 2.408(8) . ?
Gd2 O1 2.449(7) . ?
Gd2 O2 2.469(8) . ?
Gd2 N5 2.579(9) . ?
Gd2 Gd2 3.8753(13) 3_665 ?
Gd2 Gd1 3.8852(9) 3_665 ?
S2 C29 1.68(3) . ?
S2 C26 1.697(14) . ?
S3 C41 1.66(2) . ?
S3 C44 1.74(3) . ?
O1 C2 1.344(13) . ?
O2 C17 1.321(14) . ?
O3 C32 1.323(13) . ?
O3 Gd1 2.418(8) 3_665 ?
O4 C47 1.285(15) . ?
O5 C49 1.254(15) . ?
O6 C52 1.19(2) . ?
O7 C54 1.30(2) . ?
O8 Gd2 2.360(7) 3_665 ?
O8 H8 1.0000 . ?
N1 C9 1.302(16) . ?
N1 C1 1.378(15) . ?
N2 C10 1.27(2) . ?
N2 C10' 1.32(4) . ?
N2 C5 1.431(15) . ?
N3 C24 1.333(16) . ?
N3 C16 1.375(16) . ?
N4 C25 1.260(17) . ?
N4 C20 1.429(16) . ?
N5 C39 1.346(16) . ?
N5 C31 1.351(15) . ?
N6 C40 1.242(19) . ?
N6 C35 1.389(16) . ?
C1 C2 1.423(17) . ?
C1 C6 1.427(15) . ?
C2 C3 1.383(16) . ?
C3 C4 1.423(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.347(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.445(18) . ?
C6 C7 1.392(19) . ?
C7 C8 1.372(19) . ?
C7 H7A 0.9500 . ?
C8 C9 1.409(17) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
S1 C11 1.699(9) . ?
S1 C14 1.709(10) . ?
C10 C11 1.497(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.365(10) . ?
C12 C13 1.451(10) . ?
C12 C15 1.543(10) . ?
C13 C14 1.365(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
S1' C14' 1.709(10) . ?
S1' C11' 1.710(10) . ?
C10' C11' 1.504(10) . ?
C10' H10B 0.9500 . ?
C11' C12' 1.368(10) . ?
C12' C13' 1.450(10) . ?
C12' C15' 1.546(10) . ?
C13' C14' 1.355(10) . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 C21 1.414(17) . ?
C16 C17 1.433(16) . ?
C17 C18 1.386(18) . ?
C18 C19 1.391(19) . ?
C18 H18A 0.9500 . ?
C19 C20 1.372(18) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(18) . ?
C21 C22 1.424(18) . ?
C22 C23 1.36(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(19) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.434(19) . ?
C25 H25A 0.9500 . ?
C26 C27 1.40(2) . ?
C27 C28 1.44(3) . ?
C27 C30 1.49(2) . ?
C28 C29 1.29(3) . ?
C28 H28A 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.430(15) . ?
C31 C32 1.437(15) . ?
C32 C33 1.387(17) . ?
C33 C34 1.415(16) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(17) . ?
C34 H34A 0.9500 . ?
C35 C36 1.422(18) . ?
C36 C37 1.427(17) . ?
C37 C38 1.392(18) . ?
C37 H37A 0.9500 . ?
C38 C39 1.348(18) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.490(18) . ?
C40 H40A 0.9500 . ?
C41 C42 1.46(3) . ?
C42 C43 1.36(3) . ?
C42 C45 1.56(3) . ?
C43 C44 1.29(4) . ?
C43 H43A 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.499(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.412(18) . ?
C48 C49 1.388(19) . ?
C48 H48A 0.9500 . ?
C49 C50 1.512(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.53(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.35(2) . ?
C53 C54 1.39(2) . ?
C53 H53A 0.9500 . ?
C54 C55 1.53(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N7 C56 1.19(3) . ?
C56 C57 1.36(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Gd1 O8 131.1(3) . . ?
O4 Gd1 O5 74.3(3) . . ?
O8 Gd1 O5 73.9(3) . . ?
O4 Gd1 O2 139.7(3) . . ?
O8 Gd1 O2 71.1(3) . . ?
O5 Gd1 O2 84.1(3) . . ?
O4 Gd1 O1 142.9(2) . . ?
O8 Gd1 O1 72.6(2) . . ?
O5 Gd1 O1 142.1(3) . . ?
O2 Gd1 O1 68.8(3) . . ?
O4 Gd1 O3 83.5(3) . 3_665 ?
O8 Gd1 O3 70.5(3) . 3_665 ?
O5 Gd1 O3 105.4(3) . 3_665 ?
O2 Gd1 O3 135.7(3) . 3_665 ?
O1 Gd1 O3 79.3(3) . 3_665 ?
O4 Gd1 N1 80.3(3) . . ?
O8 Gd1 N1 135.3(3) . . ?
O5 Gd1 N1 150.6(3) . . ?
O2 Gd1 N1 107.0(3) . . ?
O1 Gd1 N1 66.0(3) . . ?
O3 Gd1 N1 85.8(3) 3_665 . ?
O4 Gd1 N3 77.6(3) . . ?
O8 Gd1 N3 131.6(3) . . ?
O5 Gd1 N3 81.2(3) . . ?
O2 Gd1 N3 65.6(3) . . ?
O1 Gd1 N3 109.0(3) . . ?
O3 Gd1 N3 157.5(3) 3_665 . ?
N1 Gd1 N3 79.1(3) . . ?
O4 Gd1 Gd2 171.9(2) . . ?
O8 Gd1 Gd2 40.87(19) . . ?
O5 Gd1 Gd2 99.8(2) . . ?
O2 Gd1 Gd2 42.86(19) . . ?
O1 Gd1 Gd2 42.40(17) . . ?
O3 Gd1 Gd2 92.93(19) 3_665 . ?
N1 Gd1 Gd2 106.8(2) . . ?
N3 Gd1 Gd2 107.3(2) . . ?
O4 Gd1 Gd2 111.9(2) . 3_665 ?
O8 Gd1 Gd2 34.36(18) . 3_665 ?
O5 Gd1 Gd2 91.3(2) . 3_665 ?
O2 Gd1 Gd2 102.05(19) . 3_665 ?
O1 Gd1 Gd2 70.18(19) . 3_665 ?
O3 Gd1 Gd2 36.30(18) 3_665 3_665 ?
N1 Gd1 Gd2 112.0(2) . 3_665 ?
N3 Gd1 Gd2 166.0(2) . 3_665 ?
Gd2 Gd1 Gd2 62.14(2) . 3_665 ?
O7 Gd2 O6 69.9(4) . . ?
O7 Gd2 O8 142.0(3) . 3_665 ?
O6 Gd2 O8 75.7(3) . 3_665 ?
O7 Gd2 O8 147.0(3) . . ?
O6 Gd2 O8 140.6(3) . . ?
O8 Gd2 O8 70.8(3) 3_665 . ?
O7 Gd2 O3 89.7(4) . . ?
O6 Gd2 O3 83.1(3) . . ?
O8 Gd2 O3 70.3(3) 3_665 . ?
O8 Gd2 O3 104.0(3) . . ?
O7 Gd2 O1 112.9(5) . . ?
O6 Gd2 O1 82.2(3) . . ?
O8 Gd2 O1 77.0(3) 3_665 . ?
O8 Gd2 O1 70.6(2) . . ?
O3 Gd2 O1 146.5(3) . . ?
O7 Gd2 O2 82.4(3) . . ?
O6 Gd2 O2 125.7(3) . . ?
O8 Gd2 O2 132.4(3) 3_665 . ?
O8 Gd2 O2 68.7(3) . . ?
O3 Gd2 O2 143.9(2) . . ?
O1 Gd2 O2 66.7(3) . . ?
O7 Gd2 N5 84.6(4) . . ?
O6 Gd2 N5 139.7(3) . . ?
O8 Gd2 N5 113.4(3) 3_665 . ?
O8 Gd2 N5 74.6(3) . . ?
O3 Gd2 N5 65.5(3) . . ?
O1 Gd2 N5 137.6(3) . . ?
O2 Gd2 N5 78.7(3) . . ?
O7 Gd2 Gd1 121.0(3) . . ?
O6 Gd2 Gd1 123.4(2) . . ?
O8 Gd2 Gd1 91.22(19) 3_665 . ?
O8 Gd2 Gd1 39.63(17) . . ?
O3 Gd2 Gd1 143.6(2) . . ?
O1 Gd2 Gd1 41.32(18) . . ?
O2 Gd2 Gd1 41.18(19) . . ?
N5 Gd2 Gd1 96.3(2) . . ?
O7 Gd2 Gd2 176.5(4) . 3_665 ?
O6 Gd2 Gd2 109.1(3) . 3_665 ?
O8 Gd2 Gd2 35.72(18) 3_665 3_665 ?
O8 Gd2 Gd2 35.12(17) . 3_665 ?
O3 Gd2 Gd2 86.8(2) . 3_665 ?
O1 Gd2 Gd2 70.01(19) . 3_665 ?
O2 Gd2 Gd2 100.7(2) . 3_665 ?
N5 Gd2 Gd2 94.4(2) . 3_665 ?
Gd1 Gd2 Gd2 62.416(19) . 3_665 ?
O7 Gd2 Gd1 121.1(3) . 3_665 ?
O6 Gd2 Gd1 79.3(2) . 3_665 ?
O8 Gd2 Gd1 33.94(17) 3_665 3_665 ?
O8 Gd2 Gd1 84.25(17) . 3_665 ?
O3 Gd2 Gd1 36.46(19) . 3_665 ?
O1 Gd2 Gd1 110.91(19) . 3_665 ?
O2 Gd2 Gd1 152.30(19) . 3_665 ?
N5 Gd2 Gd1 88.5(2) . 3_665 ?
Gd1 Gd2 Gd1 117.86(2) . 3_665 ?
Gd2 Gd2 Gd1 55.446(16) 3_665 3_665 ?
C29 S2 C26 91.3(10) . . ?
C41 S3 C44 88.8(13) . . ?
C2 O1 Gd1 120.5(7) . . ?
C2 O1 Gd2 143.2(7) . . ?
Gd1 O1 Gd2 96.3(2) . . ?
C17 O2 Gd1 122.8(8) . . ?
C17 O2 Gd2 137.4(8) . . ?
Gd1 O2 Gd2 96.0(3) . . ?
C32 O3 Gd2 119.7(7) . . ?
C32 O3 Gd1 121.1(7) . 3_665 ?
Gd2 O3 Gd1 107.2(3) . 3_665 ?
C47 O4 Gd1 135.0(8) . . ?
C49 O5 Gd1 134.3(8) . . ?
C52 O6 Gd2 140.7(11) . . ?
C54 O7 Gd2 134.5(13) . . ?
Gd1 O8 Gd2 111.7(3) . 3_665 ?
Gd1 O8 Gd2 99.5(3) . . ?
Gd2 O8 Gd2 109.2(3) 3_665 . ?
Gd1 O8 H8 111.9 . . ?
Gd2 O8 H8 111.9 3_665 . ?
Gd2 O8 H8 111.9 . . ?
C9 N1 C1 118.8(10) . . ?
C9 N1 Gd1 125.9(8) . . ?
C1 N1 Gd1 114.5(7) . . ?
C10 N2 C10' 58.4(18) . . ?
C10 N2 C5 119.8(14) . . ?
C10' N2 C5 118.9(16) . . ?
C24 N3 C16 116.7(11) . . ?
C24 N3 Gd1 127.5(10) . . ?
C16 N3 Gd1 115.7(7) . . ?
C25 N4 C20 120.3(11) . . ?
C39 N5 C31 118.4(10) . . ?
C39 N5 Gd2 127.0(8) . . ?
C31 N5 Gd2 114.6(7) . . ?
C40 N6 C35 119.5(12) . . ?
N1 C1 C2 118.0(9) . . ?
N1 C1 C6 121.1(11) . . ?
C2 C1 C6 121.0(10) . . ?
O1 C2 C3 122.8(11) . . ?
O1 C2 C1 117.7(10) . . ?
C3 C2 C1 119.5(10) . . ?
C2 C3 C4 119.1(12) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 123.1(12) . . ?
C5 C4 H4A 118.5 . . ?
C3 C4 H4A 118.5 . . ?
C4 C5 N2 125.6(12) . . ?
C4 C5 C6 119.6(11) . . ?
N2 C5 C6 114.8(12) . . ?
C7 C6 C1 118.5(11) . . ?
C7 C6 C5 123.7(11) . . ?
C1 C6 C5 117.7(11) . . ?
C8 C7 C6 118.9(11) . . ?
C8 C7 H7A 120.6 . . ?
C6 C7 H7A 120.6 . . ?
C7 C8 C9 119.6(12) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
N1 C9 C8 123.2(12) . . ?
N1 C9 H9A 118.4 . . ?
C8 C9 H9A 118.4 . . ?
C11 S1 C14 93.9(11) . . ?
N2 C10 C11 119.5(18) . . ?
N2 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 126.4(15) . . ?
C12 C11 S1 113.5(12) . . ?
C10 C11 S1 119.7(13) . . ?
C11 C12 C13 107.6(17) . . ?
C11 C12 C15 126.8(17) . . ?
C13 C12 C15 125.3(18) . . ?
C14 C13 C12 117(2) . . ?
C13 C14 S1 107.6(18) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14' S1' C11' 81.2(18) . . ?
N2 C10' C11' 122(3) . . ?
N2 C10' H10B 118.9 . . ?
C11' C10' H10B 118.9 . . ?
C12' C11' C10' 120(2) . . ?
C12' C11' S1' 122.9(18) . . ?
C10' C11' S1' 117(2) . . ?
C11' C12' C13' 105(2) . . ?
C11' C12' C15' 134(2) . . ?
C13' C12' C15' 118(2) . . ?
C14' C13' C12' 107(3) . . ?
C13' C14' S1' 122(3) . . ?
C12' C15' H15D 109.5 . . ?
C12' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
N3 C16 C21 123.6(10) . . ?
N3 C16 C17 116.4(11) . . ?
C21 C16 C17 120.0(11) . . ?
O2 C17 C18 123.0(11) . . ?
O2 C17 C16 119.2(11) . . ?
C18 C17 C16 117.8(11) . . ?
C17 C18 C19 120.3(12) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 122.8(13) . . ?
C20 C19 H19A 118.6 . . ?
C18 C19 H19A 118.6 . . ?
C19 C20 C21 118.6(12) . . ?
C19 C20 N4 124.0(12) . . ?
C21 C20 N4 117.4(11) . . ?
C20 C21 C16 120.5(11) . . ?
C20 C21 C22 123.0(12) . . ?
C16 C21 C22 116.4(12) . . ?
C23 C22 C21 119.3(12) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 120.4(12) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
N3 C24 C23 123.5(14) . . ?
N3 C24 H24A 118.3 . . ?
C23 C24 H24A 118.3 . . ?
N4 C25 C26 121.1(12) . . ?
N4 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C27 C26 C25 127.5(13) . . ?
C27 C26 S2 112.2(11) . . ?
C25 C26 S2 120.2(11) . . ?
C26 C27 C28 108.1(15) . . ?
C26 C27 C30 126.5(15) . . ?
C28 C27 C30 125.4(16) . . ?
C29 C28 C27 114.6(19) . . ?
C29 C28 H28A 122.7 . . ?
C27 C28 H28A 122.7 . . ?
C28 C29 S2 113.5(18) . . ?
C28 C29 H29 123.3 . . ?
S2 C29 H29 123.3 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C36 121.9(10) . . ?
N5 C31 C32 117.5(9) . . ?
C36 C31 C32 120.6(11) . . ?
O3 C32 C33 123.7(10) . . ?
O3 C32 C31 118.4(10) . . ?
C33 C32 C31 117.8(10) . . ?
C32 C33 C34 120.9(11) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C35 C34 C33 122.1(11) . . ?
C35 C34 H34A 118.9 . . ?
C33 C34 H34A 118.9 . . ?
C34 C35 N6 123.8(12) . . ?
C34 C35 C36 118.6(11) . . ?
N6 C35 C36 117.5(11) . . ?
C35 C36 C37 122.4(11) . . ?
C35 C36 C31 119.4(11) . . ?
C37 C36 C31 118.2(11) . . ?
C38 C37 C36 116.1(11) . . ?
C38 C37 H37A 122.0 . . ?
C36 C37 H37A 122.0 . . ?
C39 C38 C37 122.6(13) . . ?
C39 C38 H38A 118.7 . . ?
C37 C38 H38A 118.7 . . ?
N5 C39 C38 122.5(12) . . ?
N5 C39 H39A 118.7 . . ?
C38 C39 H39A 118.7 . . ?
N6 C40 C41 121.7(15) . . ?
N6 C40 H40A 119.2 . . ?
C41 C40 H40A 119.2 . . ?
C42 C41 C40 125.6(18) . . ?
C42 C41 S3 112.8(12) . . ?
C40 C41 S3 121.5(14) . . ?
C43 C42 C41 109(2) . . ?
C43 C42 C45 125(2) . . ?
C41 C42 C45 125.3(16) . . ?
C44 C43 C42 114(2) . . ?
C44 C43 H43A 122.9 . . ?
C42 C43 H43A 122.9 . . ?
C43 C44 S3 114.9(16) . . ?
C43 C44 H44 122.5 . . ?
S3 C44 H44 122.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 C48 124.5(12) . . ?
O4 C47 C46 115.3(12) . . ?
C48 C47 C46 120.2(12) . . ?
C49 C48 C47 125.0(11) . . ?
C49 C48 H48A 117.5 . . ?
C47 C48 H48A 117.5 . . ?
O5 C49 C48 126.1(11) . . ?
O5 C49 C50 115.7(12) . . ?
C48 C49 C50 118.2(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 C53 123.7(17) . . ?
O6 C52 C51 119.6(16) . . ?
C53 C52 C51 116.6(16) . . ?
C52 C53 C54 122.9(17) . . ?
C52 C53 H53A 118.6 . . ?
C54 C53 H53A 118.6 . . ?
O7 C54 C53 124.1(17) . . ?
O7 C54 C55 118.2(17) . . ?
C53 C54 C55 117.6(18) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N7 C56 C57 178(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Gd1 Gd2 O7 135.6(14) . . . . ?
O8 Gd1 Gd2 O7 143.9(5) . . . . ?
O5 Gd1 Gd2 O7 93.0(5) . . . . ?
O2 Gd1 Gd2 O7 22.8(5) . . . . ?
O1 Gd1 Gd2 O7 -90.2(5) . . . . ?
O3 Gd1 Gd2 O7 -160.8(5) 3_665 . . . ?
N1 Gd1 Gd2 O7 -74.3(5) . . . . ?
N3 Gd1 Gd2 O7 9.2(5) . . . . ?
Gd2 Gd1 Gd2 O7 179.2(4) 3_665 . . . ?
O4 Gd1 Gd2 O6 -139.2(14) . . . . ?
O8 Gd1 Gd2 O6 -130.9(4) . . . . ?
O5 Gd1 Gd2 O6 178.2(4) . . . . ?
O2 Gd1 Gd2 O6 108.0(4) . . . . ?
O1 Gd1 Gd2 O6 -5.0(4) . . . . ?
O3 Gd1 Gd2 O6 -75.6(3) 3_665 . . . ?
N1 Gd1 Gd2 O6 10.9(4) . . . . ?
N3 Gd1 Gd2 O6 94.4(4) . . . . ?
Gd2 Gd1 Gd2 O6 -95.6(3) 3_665 . . . ?
O4 Gd1 Gd2 O8 -65.6(13) . . . 3_665 ?
O8 Gd1 Gd2 O8 -57.3(4) . . . 3_665 ?
O5 Gd1 Gd2 O8 -108.2(3) . . . 3_665 ?
O2 Gd1 Gd2 O8 -178.4(3) . . . 3_665 ?
O1 Gd1 Gd2 O8 68.6(3) . . . 3_665 ?
O3 Gd1 Gd2 O8 -2.0(2) 3_665 . . 3_665 ?
N1 Gd1 Gd2 O8 84.5(3) . . . 3_665 ?
N3 Gd1 Gd2 O8 168.0(3) . . . 3_665 ?
Gd2 Gd1 Gd2 O8 -21.97(17) 3_665 . . 3_665 ?
O4 Gd1 Gd2 O8 -8.3(14) . . . . ?
O5 Gd1 Gd2 O8 -51.0(3) . . . . ?
O2 Gd1 Gd2 O8 -121.1(4) . . . . ?
O1 Gd1 Gd2 O8 125.9(4) . . . . ?
O3 Gd1 Gd2 O8 55.3(3) 3_665 . . . ?
N1 Gd1 Gd2 O8 141.7(4) . . . . ?
N3 Gd1 Gd2 O8 -134.7(3) . . . . ?
Gd2 Gd1 Gd2 O8 35.3(3) 3_665 . . . ?
O4 Gd1 Gd2 O3 -8.3(14) . . . . ?
O8 Gd1 Gd2 O3 0.0(4) . . . . ?
O5 Gd1 Gd2 O3 -51.0(4) . . . . ?
O2 Gd1 Gd2 O3 -121.2(4) . . . . ?
O1 Gd1 Gd2 O3 125.9(4) . . . . ?
O3 Gd1 Gd2 O3 55.2(4) 3_665 . . . ?
N1 Gd1 Gd2 O3 141.7(4) . . . . ?
N3 Gd1 Gd2 O3 -134.7(4) . . . . ?
Gd2 Gd1 Gd2 O3 35.3(3) 3_665 . . . ?
O4 Gd1 Gd2 O1 -134.2(14) . . . . ?
O8 Gd1 Gd2 O1 -125.9(4) . . . . ?
O5 Gd1 Gd2 O1 -176.8(4) . . . . ?
O2 Gd1 Gd2 O1 113.0(4) . . . . ?
O3 Gd1 Gd2 O1 -70.6(3) 3_665 . . . ?
N1 Gd1 Gd2 O1 15.9(4) . . . . ?
N3 Gd1 Gd2 O1 99.4(4) . . . . ?
Gd2 Gd1 Gd2 O1 -90.6(3) 3_665 . . . ?
O4 Gd1 Gd2 O2 112.8(14) . . . . ?
O8 Gd1 Gd2 O2 121.1(4) . . . . ?
O5 Gd1 Gd2 O2 70.2(3) . . . . ?
O1 Gd1 Gd2 O2 -113.0(4) . . . . ?
O3 Gd1 Gd2 O2 176.4(3) 3_665 . . . ?
N1 Gd1 Gd2 O2 -97.1(4) . . . . ?
N3 Gd1 Gd2 O2 -13.5(3) . . . . ?
Gd2 Gd1 Gd2 O2 156.5(3) 3_665 . . . ?
O4 Gd1 Gd2 N5 48.1(13) . . . . ?
O8 Gd1 Gd2 N5 56.4(4) . . . . ?
O5 Gd1 Gd2 N5 5.4(3) . . . . ?
O2 Gd1 Gd2 N5 -64.8(4) . . . . ?
O1 Gd1 Gd2 N5 -177.7(4) . . . . ?
O3 Gd1 Gd2 N5 111.7(3) 3_665 . . . ?
N1 Gd1 Gd2 N5 -161.9(3) . . . . ?
N3 Gd1 Gd2 N5 -78.3(3) . . . . ?
Gd2 Gd1 Gd2 N5 91.7(2) 3_665 . . . ?
O4 Gd1 Gd2 Gd2 -43.6(13) . . . 3_665 ?
O8 Gd1 Gd2 Gd2 -35.3(3) . . . 3_665 ?
O5 Gd1 Gd2 Gd2 -86.3(2) . . . 3_665 ?
O2 Gd1 Gd2 Gd2 -156.5(3) . . . 3_665 ?
O1 Gd1 Gd2 Gd2 90.6(3) . . . 3_665 ?
O3 Gd1 Gd2 Gd2 19.97(18) 3_665 . . 3_665 ?
N1 Gd1 Gd2 Gd2 106.4(3) . . . 3_665 ?
N3 Gd1 Gd2 Gd2 -170.0(2) . . . 3_665 ?
O4 Gd1 Gd2 Gd1 -43.6(13) . . . 3_665 ?
O8 Gd1 Gd2 Gd1 -35.3(3) . . . 3_665 ?
O5 Gd1 Gd2 Gd1 -86.3(2) . . . 3_665 ?
O2 Gd1 Gd2 Gd1 -156.5(3) . . . 3_665 ?
O1 Gd1 Gd2 Gd1 90.6(3) . . . 3_665 ?
O3 Gd1 Gd2 Gd1 19.97(18) 3_665 . . 3_665 ?
N1 Gd1 Gd2 Gd1 106.4(3) . . . 3_665 ?
N3 Gd1 Gd2 Gd1 -170.0(2) . . . 3_665 ?
Gd2 Gd1 Gd2 Gd1 0.0 3_665 . . 3_665 ?
O4 Gd1 O1 C2 -9.9(10) . . . . ?
O8 Gd1 O1 C2 -146.5(8) . . . . ?
O5 Gd1 O1 C2 -175.2(7) . . . . ?
O2 Gd1 O1 C2 137.6(8) . . . . ?
O3 Gd1 O1 C2 -73.7(8) 3_665 . . . ?
N1 Gd1 O1 C2 16.4(8) . . . . ?
N3 Gd1 O1 C2 84.6(8) . . . . ?
Gd2 Gd1 O1 C2 179.8(9) . . . . ?
Gd2 Gd1 O1 C2 -110.2(8) 3_665 . . . ?
O4 Gd1 O1 Gd2 170.4(4) . . . . ?
O8 Gd1 O1 Gd2 33.8(3) . . . . ?
O5 Gd1 O1 Gd2 5.1(6) . . . . ?
O2 Gd1 O1 Gd2 -42.2(3) . . . . ?
O3 Gd1 O1 Gd2 106.5(3) 3_665 . . . ?
N1 Gd1 O1 Gd2 -163.4(4) . . . . ?
N3 Gd1 O1 Gd2 -95.2(3) . . . . ?
Gd2 Gd1 O1 Gd2 70.00(19) 3_665 . . . ?
O7 Gd2 O1 C2 -68.1(12) . . . . ?
O6 Gd2 O1 C2 -3.9(12) . . . . ?
O8 Gd2 O1 C2 73.1(12) 3_665 . . . ?
O8 Gd2 O1 C2 147.1(12) . . . . ?
O3 Gd2 O1 C2 60.9(14) . . . . ?
O2 Gd2 O1 C2 -138.4(12) . . . . ?
N5 Gd2 O1 C2 -176.3(11) . . . . ?
Gd1 Gd2 O1 C2 -179.7(13) . . . . ?
Gd2 Gd2 O1 C2 109.7(12) 3_665 . . . ?
Gd1 Gd2 O1 C2 71.5(12) 3_665 . . . ?
O7 Gd2 O1 Gd1 111.5(3) . . . . ?
O6 Gd2 O1 Gd1 175.8(3) . . . . ?
O8 Gd2 O1 Gd1 -107.2(3) 3_665 . . . ?
O8 Gd2 O1 Gd1 -33.2(2) . . . . ?
O3 Gd2 O1 Gd1 -119.4(4) . . . . ?
O2 Gd2 O1 Gd1 41.3(3) . . . . ?
N5 Gd2 O1 Gd1 3.4(5) . . . . ?
Gd2 Gd2 O1 Gd1 -70.6(2) 3_665 . . . ?
Gd1 Gd2 O1 Gd1 -108.8(2) 3_665 . . . ?
O4 Gd1 O2 C17 30.2(9) . . . . ?
O8 Gd1 O2 C17 162.3(8) . . . . ?
O5 Gd1 O2 C17 87.3(7) . . . . ?
O1 Gd1 O2 C17 -119.6(8) . . . . ?
O3 Gd1 O2 C17 -166.5(6) 3_665 . . . ?
N1 Gd1 O2 C17 -64.8(8) . . . . ?
N3 Gd1 O2 C17 4.4(7) . . . . ?
Gd2 Gd1 O2 C17 -161.4(8) . . . . ?
Gd2 Gd1 O2 C17 177.4(7) 3_665 . . . ?
O4 Gd1 O2 Gd2 -168.4(3) . . . . ?
O8 Gd1 O2 Gd2 -36.3(2) . . . . ?
O5 Gd1 O2 Gd2 -111.3(3) . . . . ?
O1 Gd1 O2 Gd2 41.8(2) . . . . ?
O3 Gd1 O2 Gd2 -5.1(5) 3_665 . . . ?
N1 Gd1 O2 Gd2 96.6(3) . . . . ?
N3 Gd1 O2 Gd2 165.8(3) . . . . ?
Gd2 Gd1 O2 Gd2 -21.2(2) 3_665 . . . ?
O7 Gd2 O2 C17 -3.8(10) . . . . ?
O6 Gd2 O2 C17 54.7(10) . . . . ?
O8 Gd2 O2 C17 158.8(8) 3_665 . . . ?
O8 Gd2 O2 C17 -167.5(10) . . . . ?
O3 Gd2 O2 C17 -82.8(10) . . . . ?
O1 Gd2 O2 C17 115.2(10) . . . . ?
N5 Gd2 O2 C17 -89.8(9) . . . . ?
Gd1 Gd2 O2 C17 156.6(10) . . . . ?
Gd2 Gd2 O2 C17 177.8(9) 3_665 . . . ?
Gd1 Gd2 O2 C17 -153.9(7) 3_665 . . . ?
O7 Gd2 O2 Gd1 -160.5(5) . . . . ?
O6 Gd2 O2 Gd1 -102.0(4) . . . . ?
O8 Gd2 O2 Gd1 2.1(4) 3_665 . . . ?
O8 Gd2 O2 Gd1 35.9(2) . . . . ?
O3 Gd2 O2 Gd1 120.5(4) . . . . ?
O1 Gd2 O2 Gd1 -41.4(3) . . . . ?
N5 Gd2 O2 Gd1 113.5(3) . . . . ?
Gd2 Gd2 O2 Gd1 21.1(2) 3_665 . . . ?
Gd1 Gd2 O2 Gd1 49.4(5) 3_665 . . . ?
O7 Gd2 O3 C32 -65.9(9) . . . . ?
O6 Gd2 O3 C32 -135.7(9) . . . . ?
O8 Gd2 O3 C32 147.2(9) 3_665 . . . ?
O8 Gd2 O3 C32 83.8(8) . . . . ?
O1 Gd2 O3 C32 159.8(7) . . . . ?
O2 Gd2 O3 C32 10.8(11) . . . . ?
N5 Gd2 O3 C32 18.3(8) . . . . ?
Gd1 Gd2 O3 C32 83.8(9) . . . . ?
Gd2 Gd2 O3 C32 114.7(8) 3_665 . . . ?
Gd1 Gd2 O3 C32 143.1(10) 3_665 . . . ?
O7 Gd2 O3 Gd1 151.1(4) . . . 3_665 ?
O6 Gd2 O3 Gd1 81.3(4) . . . 3_665 ?
O8 Gd2 O3 Gd1 4.1(3) 3_665 . . 3_665 ?
O8 Gd2 O3 Gd1 -59.2(3) . . . 3_665 ?
O1 Gd2 O3 Gd1 16.7(6) . . . 3_665 ?
O2 Gd2 O3 Gd1 -132.3(4) . . . 3_665 ?
N5 Gd2 O3 Gd1 -124.7(4) . . . 3_665 ?
Gd1 Gd2 O3 Gd1 -59.2(4) . . . 3_665 ?
Gd2 Gd2 O3 Gd1 -28.4(2) 3_665 . . 3_665 ?
O8 Gd1 O4 C47 -44.2(12) . . . . ?
O5 Gd1 O4 C47 6.9(11) . . . . ?
O2 Gd1 O4 C47 67.1(12) . . . . ?
O1 Gd1 O4 C47 -163.8(10) . . . . ?
O3 Gd1 O4 C47 -101.2(11) 3_665 . . . ?
N1 Gd1 O4 C47 172.0(12) . . . . ?
N3 Gd1 O4 C47 91.1(11) . . . . ?
Gd2 Gd1 O4 C47 -37(2) . . . . ?
Gd2 Gd1 O4 C47 -78.1(11) 3_665 . . . ?
O4 Gd1 O5 C49 -9.4(10) . . . . ?
O8 Gd1 O5 C49 133.0(11) . . . . ?
O2 Gd1 O5 C49 -155.1(11) . . . . ?
O1 Gd1 O5 C49 161.4(10) . . . . ?
O3 Gd1 O5 C49 69.1(11) 3_665 . . . ?
N1 Gd1 O5 C49 -40.5(14) . . . . ?
N3 Gd1 O5 C49 -88.9(11) . . . . ?
Gd2 Gd1 O5 C49 164.9(10) . . . . ?
Gd2 Gd1 O5 C49 103.0(11) 3_665 . . . ?
O7 Gd2 O6 C52 8.7(19) . . . . ?
O8 Gd2 O6 C52 172.2(19) 3_665 . . . ?
O8 Gd2 O6 C52 -155.4(18) . . . . ?
O3 Gd2 O6 C52 100.9(19) . . . . ?
O1 Gd2 O6 C52 -109.3(19) . . . . ?
O2 Gd2 O6 C52 -55.5(19) . . . . ?
N5 Gd2 O6 C52 63(2) . . . . ?
Gd1 Gd2 O6 C52 -106.0(18) . . . . ?
Gd2 Gd2 O6 C52 -174.9(18) 3_665 . . . ?
Gd1 Gd2 O6 C52 137.6(19) 3_665 . . . ?
O6 Gd2 O7 C54 -22.2(16) . . . . ?
O8 Gd2 O7 C54 -49(2) 3_665 . . . ?
O8 Gd2 O7 C54 139.1(15) . . . . ?
O3 Gd2 O7 C54 -104.9(17) . . . . ?
O1 Gd2 O7 C54 49.7(18) . . . . ?
O2 Gd2 O7 C54 110.4(18) . . . . ?
N5 Gd2 O7 C54 -170.3(18) . . . . ?
Gd1 Gd2 O7 C54 95.5(17) . . . . ?
Gd2 Gd2 O7 C54 -96(6) 3_665 . . . ?
Gd1 Gd2 O7 C54 -85.3(18) 3_665 . . . ?
O4 Gd1 O8 Gd2 -66.4(4) . . . 3_665 ?
O5 Gd1 O8 Gd2 -117.7(4) . . . 3_665 ?
O2 Gd1 O8 Gd2 153.1(4) . . . 3_665 ?
O1 Gd1 O8 Gd2 80.2(3) . . . 3_665 ?
O3 Gd1 O8 Gd2 -4.3(3) 3_665 . . 3_665 ?
N1 Gd1 O8 Gd2 57.7(5) . . . 3_665 ?
N3 Gd1 O8 Gd2 -179.6(3) . . . 3_665 ?
Gd2 Gd1 O8 Gd2 115.1(4) . . . 3_665 ?
O4 Gd1 O8 Gd2 178.4(2) . . . . ?
O5 Gd1 O8 Gd2 127.2(3) . . . . ?
O2 Gd1 O8 Gd2 38.0(3) . . . . ?
O1 Gd1 O8 Gd2 -34.9(3) . . . . ?
O3 Gd1 O8 Gd2 -119.5(3) 3_665 . . . ?
N1 Gd1 O8 Gd2 -57.4(5) . . . . ?
N3 Gd1 O8 Gd2 65.2(4) . . . . ?
Gd2 Gd1 O8 Gd2 -115.1(4) 3_665 . . . ?
O7 Gd2 O8 Gd1 -68.0(8) . . . . ?
O6 Gd2 O8 Gd1 83.7(5) . . . . ?
O8 Gd2 O8 Gd1 117.1(4) 3_665 . . . ?
O3 Gd2 O8 Gd1 180.0(2) . . . . ?
O1 Gd2 O8 Gd1 34.5(2) . . . . ?
O2 Gd2 O8 Gd1 -37.2(2) . . . . ?
N5 Gd2 O8 Gd1 -120.8(3) . . . . ?
Gd2 Gd2 O8 Gd1 117.1(4) 3_665 . . . ?
Gd1 Gd2 O8 Gd1 149.1(2) 3_665 . . . ?
O7 Gd2 O8 Gd2 175.0(8) . . . 3_665 ?
O6 Gd2 O8 Gd2 -33.4(5) . . . 3_665 ?
O8 Gd2 O8 Gd2 0.0 3_665 . . 3_665 ?
O3 Gd2 O8 Gd2 62.9(3) . . . 3_665 ?
O1 Gd2 O8 Gd2 -82.5(3) . . . 3_665 ?
O2 Gd2 O8 Gd2 -154.3(3) . . . 3_665 ?
N5 Gd2 O8 Gd2 122.1(3) . . . 3_665 ?
Gd1 Gd2 O8 Gd2 -117.1(4) . . . 3_665 ?
Gd1 Gd2 O8 Gd2 32.0(2) 3_665 . . 3_665 ?
O4 Gd1 N1 C9 -17.8(11) . . . . ?
O8 Gd1 N1 C9 -158.5(10) . . . . ?
O5 Gd1 N1 C9 12.5(15) . . . . ?
O2 Gd1 N1 C9 121.4(11) . . . . ?
O1 Gd1 N1 C9 177.9(12) . . . . ?
O3 Gd1 N1 C9 -101.9(11) 3_665 . . . ?
N3 Gd1 N1 C9 61.3(11) . . . . ?
Gd2 Gd1 N1 C9 166.3(10) . . . . ?
Gd2 Gd1 N1 C9 -127.6(10) 3_665 . . . ?
O4 Gd1 N1 C1 151.2(9) . . . . ?
O8 Gd1 N1 C1 10.5(11) . . . . ?
O5 Gd1 N1 C1 -178.5(7) . . . . ?
O2 Gd1 N1 C1 -69.6(9) . . . . ?
O1 Gd1 N1 C1 -13.1(8) . . . . ?
O3 Gd1 N1 C1 67.1(9) 3_665 . . . ?
N3 Gd1 N1 C1 -129.7(9) . . . . ?
Gd2 Gd1 N1 C1 -24.7(9) . . . . ?
Gd2 Gd1 N1 C1 41.4(9) 3_665 . . . ?
O4 Gd1 N3 C24 15.3(9) . . . . ?
O8 Gd1 N3 C24 150.1(9) . . . . ?
O5 Gd1 N3 C24 91.0(9) . . . . ?
O2 Gd1 N3 C24 178.5(10) . . . . ?
O1 Gd1 N3 C24 -126.7(9) . . . . ?
O3 Gd1 N3 C24 -18.3(14) 3_665 . . . ?
N1 Gd1 N3 C24 -67.0(9) . . . . ?
Gd2 Gd1 N3 C24 -171.4(9) . . . . ?
Gd2 Gd1 N3 C24 149.2(8) 3_665 . . . ?
O4 Gd1 N3 C16 -168.4(7) . . . . ?
O8 Gd1 N3 C16 -33.6(8) . . . . ?
O5 Gd1 N3 C16 -92.7(7) . . . . ?
O2 Gd1 N3 C16 -5.2(6) . . . . ?
O1 Gd1 N3 C16 49.6(7) . . . . ?
O3 Gd1 N3 C16 158.0(7) 3_665 . . . ?
N1 Gd1 N3 C16 109.3(7) . . . . ?
Gd2 Gd1 N3 C16 4.9(7) . . . . ?
Gd2 Gd1 N3 C16 -34.5(14) 3_665 . . . ?
O7 Gd2 N5 C39 -99.2(11) . . . . ?
O6 Gd2 N5 C39 -149.2(10) . . . . ?
O8 Gd2 N5 C39 115.6(11) 3_665 . . . ?
O8 Gd2 N5 C39 54.9(11) . . . . ?
O3 Gd2 N5 C39 168.6(12) . . . . ?
O1 Gd2 N5 C39 19.2(13) . . . . ?
O2 Gd2 N5 C39 -15.9(11) . . . . ?
Gd1 Gd2 N5 C39 21.5(11) . . . . ?
Gd2 Gd2 N5 C39 84.2(11) 3_665 . . . ?
Gd1 Gd2 N5 C39 139.3(11) 3_665 . . . ?
O7 Gd2 N5 C31 80.5(9) . . . . ?
O6 Gd2 N5 C31 30.6(11) . . . . ?
O8 Gd2 N5 C31 -64.7(9) 3_665 . . . ?
O8 Gd2 N5 C31 -125.4(9) . . . . ?
O3 Gd2 N5 C31 -11.7(8) . . . . ?
O1 Gd2 N5 C31 -161.0(8) . . . . ?
O2 Gd2 N5 C31 163.8(9) . . . . ?
Gd1 Gd2 N5 C31 -158.8(8) . . . . ?
Gd2 Gd2 N5 C31 -96.1(8) 3_665 . . . ?
Gd1 Gd2 N5 C31 -40.9(8) 3_665 . . . ?
C9 N1 C1 C2 179.7(12) . . . . ?
Gd1 N1 C1 C2 9.8(14) . . . . ?
C9 N1 C1 C6 0.4(19) . . . . ?
Gd1 N1 C1 C6 -169.5(10) . . . . ?
Gd1 O1 C2 C3 163.5(10) . . . . ?
Gd2 O1 C2 C3 -17(2) . . . . ?
Gd1 O1 C2 C1 -18.2(14) . . . . ?
Gd2 O1 C2 C1 161.5(9) . . . . ?
N1 C1 C2 O1 4.4(17) . . . . ?
C6 C1 C2 O1 -176.2(11) . . . . ?
N1 C1 C2 C3 -177.2(12) . . . . ?
C6 C1 C2 C3 2.1(19) . . . . ?
O1 C2 C3 C4 179.4(12) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C3 C4 C5 N2 -179.4(14) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C10 N2 C5 C4 22(3) . . . . ?
C10' N2 C5 C4 -46(3) . . . . ?
C10 N2 C5 C6 -158.5(17) . . . . ?
C10' N2 C5 C6 133(2) . . . . ?
N1 C1 C6 C7 -1(2) . . . . ?
C2 C1 C6 C7 -179.9(12) . . . . ?
N1 C1 C6 C5 175.5(12) . . . . ?
C2 C1 C6 C5 -3.8(19) . . . . ?
C4 C5 C6 C7 178.1(14) . . . . ?
N2 C5 C6 C7 -2(2) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
N2 C5 C6 C1 -177.4(12) . . . . ?
C1 C6 C7 C8 -1(2) . . . . ?
C5 C6 C7 C8 -176.7(14) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C1 N1 C9 C8 1(2) . . . . ?
Gd1 N1 C9 C8 169.8(11) . . . . ?
C7 C8 C9 N1 -3(2) . . . . ?
C10' N2 C10 C11 -68(2) . . . . ?
C5 N2 C10 C11 -175.9(18) . . . . ?
N2 C10 C11 C12 175(2) . . . . ?
N2 C10 C11 S1 2(3) . . . . ?
C14 S1 C11 C12 3(3) . . . . ?
C14 S1 C11 C10 176(2) . . . . ?
C10 C11 C12 C13 -173(2) . . . . ?
S1 C11 C12 C13 0(3) . . . . ?
C10 C11 C12 C15 13(4) . . . . ?
S1 C11 C12 C15 -174(2) . . . . ?
C11 C12 C13 C14 -4(4) . . . . ?
C15 C12 C13 C14 171(3) . . . . ?
C12 C13 C14 S1 5(4) . . . . ?
C11 S1 C14 C13 -4(3) . . . . ?
C10 N2 C10' C11' 63(3) . . . . ?
C5 N2 C10' C11' 172(3) . . . . ?
N2 C10' C11' C12' -174(3) . . . . ?
N2 C10' C11' S1' 5(5) . . . . ?
C14' S1' C11' C12' -5(4) . . . . ?
C14' S1' C11' C10' 176(3) . . . . ?
C10' C11' C12' C13' -171(3) . . . . ?
S1' C11' C12' C13' 10(5) . . . . ?
C10' C11' C12' C15' -10(6) . . . . ?
S1' C11' C12' C15' 172(3) . . . . ?
C11' C12' C13' C14' -11(5) . . . . ?
C15' C12' C13' C14' -176(4) . . . . ?
C12' C13' C14' S1' 9(6) . . . . ?
C11' S1' C14' C13' -3(4) . . . . ?
C24 N3 C16 C21 1.7(14) . . . . ?
Gd1 N3 C16 C21 -175.0(7) . . . . ?
C24 N3 C16 C17 -177.5(9) . . . . ?
Gd1 N3 C16 C17 5.8(10) . . . . ?
Gd1 O2 C17 C18 177.9(8) . . . . ?
Gd2 O2 C17 C18 25.9(15) . . . . ?
Gd1 O2 C17 C16 -3.2(12) . . . . ?
Gd2 O2 C17 C16 -155.2(7) . . . . ?
N3 C16 C17 O2 -2.1(13) . . . . ?
C21 C16 C17 O2 178.6(9) . . . . ?
N3 C16 C17 C18 176.8(10) . . . . ?
C21 C16 C17 C18 -2.4(14) . . . . ?
O2 C17 C18 C19 -178.4(11) . . . . ?
C16 C17 C18 C19 2.7(17) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C18 C19 C20 C21 0.9(19) . . . . ?
C18 C19 C20 N4 179.4(12) . . . . ?
C25 N4 C20 C19 31.1(18) . . . . ?
C25 N4 C20 C21 -150.3(12) . . . . ?
C19 C20 C21 C16 -0.5(16) . . . . ?
N4 C20 C21 C16 -179.2(9) . . . . ?
C19 C20 C21 C22 -178.1(11) . . . . ?
N4 C20 C21 C22 3.2(16) . . . . ?
N3 C16 C21 C20 -177.8(9) . . . . ?
C17 C16 C21 C20 1.4(14) . . . . ?
N3 C16 C21 C22 0.0(14) . . . . ?
C17 C16 C21 C22 179.1(9) . . . . ?
C20 C21 C22 C23 177.5(11) . . . . ?
C16 C21 C22 C23 -0.2(16) . . . . ?
C21 C22 C23 C24 -1.3(19) . . . . ?
C16 N3 C24 C23 -3.3(17) . . . . ?
Gd1 N3 C24 C23 173.0(9) . . . . ?
C22 C23 C24 N3 3(2) . . . . ?
C20 N4 C25 C26 -179.4(12) . . . . ?
N4 C25 C26 C27 -169.6(16) . . . . ?
N4 C25 C26 S2 8(2) . . . . ?
C29 S2 C26 C27 5(2) . . . . ?
C29 S2 C26 C25 -173(2) . . . . ?
C25 C26 C27 C28 175.1(18) . . . . ?
S2 C26 C27 C28 -3(2) . . . . ?
C25 C26 C27 C30 -7(3) . . . . ?
S2 C26 C27 C30 174.9(16) . . . . ?
C26 C27 C28 C29 -2(4) . . . . ?
C30 C27 C28 C29 -179(3) . . . . ?
C27 C28 C29 S2 5(5) . . . . ?
C26 S2 C29 C28 -6(4) . . . . ?
C39 N5 C31 C36 5.7(19) . . . . ?
Gd2 N5 C31 C36 -174.1(9) . . . . ?
C39 N5 C31 C32 -174.9(12) . . . . ?
Gd2 N5 C31 C32 5.3(14) . . . . ?
Gd2 O3 C32 C33 159.6(9) . . . . ?
Gd1 O3 C32 C33 -62.5(14) 3_665 . . . ?
Gd2 O3 C32 C31 -23.6(14) . . . . ?
Gd1 O3 C32 C31 114.3(10) 3_665 . . . ?
N5 C31 C32 O3 11.1(17) . . . . ?
C36 C31 C32 O3 -169.4(11) . . . . ?
N5 C31 C32 C33 -171.9(11) . . . . ?
C36 C31 C32 C33 7.5(18) . . . . ?
O3 C32 C33 C34 173.4(12) . . . . ?
C31 C32 C33 C34 -3.4(18) . . . . ?
C32 C33 C34 C35 -4(2) . . . . ?
C33 C34 C35 N6 -176.9(13) . . . . ?
C33 C34 C35 C36 7(2) . . . . ?
C40 N6 C35 C34 36(2) . . . . ?
C40 N6 C35 C36 -147.6(14) . . . . ?
C34 C35 C36 C37 177.9(13) . . . . ?
N6 C35 C36 C37 1(2) . . . . ?
C34 C35 C36 C31 -2(2) . . . . ?
N6 C35 C36 C31 -179.0(12) . . . . ?
N5 C31 C36 C35 174.6(12) . . . . ?
C32 C31 C36 C35 -4.8(19) . . . . ?
N5 C31 C36 C37 -5.6(19) . . . . ?
C32 C31 C36 C37 175.0(12) . . . . ?
C35 C36 C37 C38 -176.5(14) . . . . ?
C31 C36 C37 C38 4(2) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C31 N5 C39 C38 -4(2) . . . . ?
Gd2 N5 C39 C38 175.6(11) . . . . ?
C37 C38 C39 N5 3(2) . . . . ?
C35 N6 C40 C41 -178.2(14) . . . . ?
N6 C40 C41 C42 -174.4(16) . . . . ?
N6 C40 C41 S3 1(2) . . . . ?
C44 S3 C41 C42 0.6(15) . . . . ?
C44 S3 C41 C40 -175.7(16) . . . . ?
C40 C41 C42 C43 177.7(19) . . . . ?
S3 C41 C42 C43 2(2) . . . . ?
C40 C41 C42 C45 2(3) . . . . ?
S3 C41 C42 C45 -174.2(18) . . . . ?
C41 C42 C43 C44 -4(3) . . . . ?
C45 C42 C43 C44 172(3) . . . . ?
C42 C43 C44 S3 5(4) . . . . ?
C41 S3 C44 C43 -3(2) . . . . ?
Gd1 O4 C47 C48 -2(2) . . . . ?
Gd1 O4 C47 C46 178.7(9) . . . . ?
O4 C47 C48 C49 -5(2) . . . . ?
C46 C47 C48 C49 173.9(13) . . . . ?
Gd1 O5 C49 C48 7.3(19) . . . . ?
Gd1 O5 C49 C50 -175.2(8) . . . . ?
C47 C48 C49 O5 2(2) . . . . ?
C47 C48 C49 C50 -175.0(12) . . . . ?
Gd2 O6 C52 C53 3(3) . . . . ?
Gd2 O6 C52 C51 179.1(12) . . . . ?
O6 C52 C53 C54 -9(3) . . . . ?
C51 C52 C53 C54 174.8(19) . . . . ?
Gd2 O7 C54 C53 26(3) . . . . ?
Gd2 O7 C54 C55 -156.9(15) . . . . ?
C52 C53 C54 O7 -5(3) . . . . ?
C52 C53 C54 C55 178(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.230
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.220
####################################################################### 
# 
# 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_shelx_sq
_database_code_depnum_ccdc_archive 'CCDC 1480886'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C158 H124 Lu4 N16 O16 S6'
_chemical_formula_weight         3394.96

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'
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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1083(7)
_cell_length_b                   16.1672(8)
_cell_length_c                   16.4663(7)
_cell_angle_alpha                77.796(5)
_cell_angle_beta                 70.784(4)
_cell_angle_gamma                76.826(5)
_cell_volume                     3657.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11243
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.831
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_T_max  0.7276
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            40041
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.104
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12789
_reflns_number_gt                11194
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+3.1914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12789
_refine_ls_number_parameters     1019
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Lu1 Lu 0.42691(2) 0.56451(2) 0.08808(2) 0.02683(5) Uani 1 1 d . . . . .
Lu2 Lu 0.35689(2) 0.37192(2) 0.09294(2) 0.02744(5) Uani 1 1 d . . . . .
S1 S 0.07203(11) 1.10328(11) -0.12315(16) 0.1284(9) Uani 1 1 d . . . . .
S2 S -0.23304(7) 0.52158(8) 0.56969(7) 0.0543(3) Uani 1 1 d . . . . .
O1 O 0.49137(15) 0.68104(14) -0.00009(15) 0.0317(5) Uani 1 1 d . . . . .
O2 O 0.28903(15) 0.50130(14) 0.14396(15) 0.0323(5) Uani 1 1 d . . . . .
O3 O 0.45581(15) 0.41937(14) 0.14683(14) 0.0307(5) Uani 1 1 d . . . . .
O4 O 0.33710(17) 0.65812(17) 0.18182(18) 0.0453(6) Uani 1 1 d . . . . .
O5 O 0.51157(18) 0.57226(16) 0.17756(15) 0.0402(6) Uani 1 1 d . . . . .
O6 O 0.25512(15) 0.42382(14) 0.00983(16) 0.0341(5) Uani 1 1 d . . . . .
O7 O 0.31134(16) 0.25476(14) 0.07612(16) 0.0355(5) Uani 1 1 d . . . . .
O8 O 0.42092(14) 0.48041(13) -0.00735(14) 0.0267(5) Uani 1 1 d . . . . .
H8 H 0.3791 0.5111 -0.0444 0.032 Uiso 1 1 calc R U . . .
N1 N 0.31458(19) 0.66189(18) 0.01485(19) 0.0345(6) Uani 1 1 d . . . . .
N2 N 0.2334(2) 0.9629(2) -0.0974(3) 0.0656(11) Uani 1 1 d . . . . .
N3 N 0.20917(19) 0.36151(18) 0.22011(18) 0.0324(6) Uani 1 1 d . . . . .
N4 N -0.0558(2) 0.5311(2) 0.4113(2) 0.0440(8) Uani 1 1 d . . . . .
N5 N 0.4196(2) 0.25878(18) 0.19644(19) 0.0350(7) Uani 1 1 d . . . . .
N6 N 0.6899(2) 0.1706(2) 0.3104(2) 0.0506(8) Uani 1 1 d . . . . .
C1 C 0.2297(2) 0.6509(2) 0.0173(3) 0.0403(8) Uani 1 1 d . . . . .
H1A H 0.2137 0.5951 0.0378 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1621(3) 0.7166(3) -0.0087(3) 0.0488(10) Uani 1 1 d . . . . .
H2A H 0.1021 0.7053 -0.0061 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1837(3) 0.7972(3) -0.0379(3) 0.0536(11) Uani 1 1 d . . . . .
H3A H 0.1383 0.8427 -0.0552 0.064 Uiso 1 1 calc R U . . .
C4 C 0.2727(3) 0.8130(2) -0.0423(3) 0.0457(9) Uani 1 1 d . . . . .
C5 C 0.3011(3) 0.8951(2) -0.0719(3) 0.0518(11) Uani 1 1 d . . . . .
C6 C 0.3879(3) 0.9043(2) -0.0678(3) 0.0485(10) Uani 1 1 d . . . . .
H6A H 0.4053 0.9597 -0.0830 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4514(3) 0.8337(2) -0.0416(3) 0.0399(8) Uani 1 1 d . . . . .
H7A H 0.5107 0.8426 -0.0396 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4302(2) 0.7520(2) -0.0187(2) 0.0342(8) Uani 1 1 d . . . . .
C9 C 0.3373(2) 0.7422(2) -0.0151(2) 0.0371(8) Uani 1 1 d . . . . .
C10 C 0.2600(3) 1.0291(3) -0.1489(4) 0.0673(14) Uani 1 1 d . . . . .
H10A H 0.3261 1.0304 -0.1740 0.081 Uiso 1 1 calc R U . . .
C11 C 0.1915(3) 1.1031(3) -0.1705(4) 0.0728(15) Uani 1 1 d . . . . .
C12 C 0.2097(4) 1.1790(3) -0.2242(4) 0.0769(16) Uani 1 1 d . . . . .
C13 C 0.1248(4) 1.2379(3) -0.2247(5) 0.0885(19) Uani 1 1 d . . . . .
H13A H 0.1232 1.2938 -0.2575 0.106 Uiso 1 1 calc R U . . .
C14 C 0.0475(5) 1.2066(4) -0.1745(5) 0.112(3) Uani 1 1 d . . . . .
H14 H -0.0152 1.2381 -0.1675 0.134 Uiso 1 1 calc R U . . .
C15 C 0.3018(5) 1.1990(4) -0.2765(6) 0.129(3) Uani 1 1 d . . . . .
H15A H 0.2941 1.2574 -0.3084 0.193 Uiso 1 1 calc R U . . .
H15B H 0.3415 1.1951 -0.2388 0.193 Uiso 1 1 calc R U . . .
H15C H 0.3324 1.1581 -0.3179 0.193 Uiso 1 1 calc R U . . .
C16 C 0.1703(3) 0.2928(2) 0.2606(2) 0.0395(8) Uani 1 1 d . . . . .
H16A H 0.1996 0.2397 0.2397 0.047 Uiso 1 1 calc R U . . .
C17 C 0.0880(3) 0.2935(3) 0.3329(3) 0.0482(10) Uani 1 1 d . . . . .
H17A H 0.0649 0.2418 0.3614 0.058 Uiso 1 1 calc R U . . .
C18 C 0.0423(3) 0.3695(3) 0.3610(2) 0.0444(9) Uani 1 1 d . . . . .
H18A H -0.0135 0.3712 0.4094 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0772(2) 0.4453(2) 0.3187(2) 0.0368(8) Uani 1 1 d . . . . .
C20 C 0.0305(2) 0.5283(2) 0.3421(2) 0.0397(8) Uani 1 1 d . . . . .
C21 C 0.0701(3) 0.5983(2) 0.2943(3) 0.0437(9) Uani 1 1 d . . . . .
H21A H 0.0380 0.6538 0.3075 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1559(2) 0.5914(2) 0.2268(3) 0.0402(9) Uani 1 1 d . . . . .
H22A H 0.1805 0.6419 0.1957 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2055(2) 0.5119(2) 0.2050(2) 0.0345(8) Uani 1 1 d . . . . .
C24 C 0.1631(2) 0.4384(2) 0.2492(2) 0.0317(7) Uani 1 1 d . . . . .
C25 C -0.0933(3) 0.6007(3) 0.4429(3) 0.0539(11) Uani 1 1 d . . . . .
H25A H -0.0613 0.6486 0.4205 0.065 Uiso 1 1 calc R U . . .
C26 C -0.1829(3) 0.6101(3) 0.5115(3) 0.0522(10) Uani 1 1 d . . . . .
C27 C -0.2365(3) 0.6851(3) 0.5389(3) 0.0590(12) Uani 1 1 d . . . . .
C28 C -0.3198(3) 0.6685(4) 0.6068(3) 0.0711(14) Uani 1 1 d . . . . .
H28A H -0.3666 0.7128 0.6334 0.085 Uiso 1 1 calc R U . . .
C29 C -0.3272(3) 0.5850(4) 0.6306(3) 0.0660(14) Uani 1 1 d . . . . .
H29 H -0.3784 0.5638 0.6757 0.079 Uiso 1 1 calc R U . . .
C30 C -0.2130(4) 0.7735(4) 0.5031(3) 0.0791(15) Uani 1 1 d . . . . .
H30A H -0.2632 0.8158 0.5342 0.119 Uiso 1 1 calc R U . . .
H30B H -0.1521 0.7763 0.5107 0.119 Uiso 1 1 calc R U . . .
H30C H -0.2083 0.7861 0.4411 0.119 Uiso 1 1 calc R U . . .
C31 C 0.3983(3) 0.1805(2) 0.2257(3) 0.0442(9) Uani 1 1 d . . . . .
H31A H 0.3454 0.1677 0.2147 0.053 Uiso 1 1 calc R U . . .
C32 C 0.4496(3) 0.1161(3) 0.2719(3) 0.0485(10) Uani 1 1 d . . . . .
H32A H 0.4304 0.0616 0.2933 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5273(3) 0.1323(3) 0.2857(3) 0.0486(10) Uani 1 1 d . . . . .
H33A H 0.5635 0.0888 0.3161 0.058 Uiso 1 1 calc R U . . .
C34 C 0.5542(3) 0.2136(2) 0.2550(2) 0.0387(8) Uani 1 1 d . . . . .
C35 C 0.6357(3) 0.2354(2) 0.2657(2) 0.0425(9) Uani 1 1 d . . . . .
C36 C 0.6534(3) 0.3177(3) 0.2368(3) 0.0440(9) Uani 1 1 d . . . . .
H36A H 0.7073 0.3325 0.2443 0.053 Uiso 1 1 calc R U . . .
C37 C 0.5943(3) 0.3809(2) 0.1964(2) 0.0381(8) Uani 1 1 d . . . . .
H37A H 0.6085 0.4374 0.1779 0.046 Uiso 1 1 calc R U . . .
C38 C 0.5157(2) 0.3621(2) 0.1831(2) 0.0333(8) Uani 1 1 d . . . . .
C39 C 0.4963(2) 0.2769(2) 0.2119(2) 0.0337(8) Uani 1 1 d . . . . .
C40 C 0.7782(3) 0.1697(3) 0.2911(3) 0.0529(10) Uani 1 1 d D . . . .
H40A H 0.8072 0.2084 0.2428 0.064 Uiso 1 1 calc R U . A 1
S3 S 0.79089(18) 0.0449(2) 0.43112(18) 0.1058(13) Uani 0.628(5) 1 d D U P B 1
C41 C 0.8366(5) 0.1108(4) 0.3408(5) 0.0573(13) Uani 0.628(5) 1 d D U P B 1
C42 C 0.9300(7) 0.1034(6) 0.3283(7) 0.0723(16) Uani 0.628(5) 1 d D U P B 1
C43 C 0.9689(9) 0.0443(6) 0.3918(6) 0.070(2) Uani 0.628(5) 1 d D U P B 1
H43 H 1.0335 0.0324 0.3917 0.084 Uiso 0.628(5) 1 calc R U P B 1
C44 C 0.8974(6) 0.0094(5) 0.4507(6) 0.085(3) Uani 0.628(5) 1 d D U P B 1
H44 H 0.9056 -0.0317 0.4994 0.102 Uiso 0.628(5) 1 calc R U P B 1
C45 C 0.9959(6) 0.1530(6) 0.2513(7) 0.090(3) Uani 0.628(5) 1 d D U P B 1
H45A H 1.0609 0.1373 0.2556 0.135 Uiso 0.628(5) 1 calc R U P B 1
H45B H 0.9947 0.1385 0.1968 0.135 Uiso 0.628(5) 1 calc R U P B 1
H45C H 0.9742 0.2148 0.2521 0.135 Uiso 0.628(5) 1 calc R U P B 1
S3' S 0.9515(3) 0.1204(3) 0.3211(4) 0.0723(16) Uani 0.372(5) 1 d D . P B 2
C41' C 0.8404(7) 0.1031(7) 0.3325(8) 0.0573(13) Uani 0.372(5) 1 d D . P B 2
C42' C 0.8190(10) 0.0286(8) 0.3796(7) 0.1058(13) Uani 0.372(5) 1 d D . P B 2
C43' C 0.8932(10) -0.0246(10) 0.4133(9) 0.085(3) Uani 0.372(5) 1 d D . P B 2
H43' H 0.8927 -0.0796 0.4479 0.102 Uiso 0.372(5) 1 calc R U P B 2
C44' C 0.9629(15) 0.0222(7) 0.3841(9) 0.070(2) Uani 0.372(5) 1 d D . P B 2
H44' H 1.0205 0.0002 0.3988 0.084 Uiso 0.372(5) 1 calc R U P B 2
C45' C 0.7318(12) -0.0067(9) 0.4020(12) 0.153(9) Uani 0.372(5) 1 d D U P B 2
H45D H 0.7387 -0.0632 0.4377 0.230 Uiso 0.372(5) 1 calc R U P B 2
H45E H 0.6783 0.0320 0.4347 0.230 Uiso 0.372(5) 1 calc R U P B 2
H45F H 0.7199 -0.0126 0.3487 0.230 Uiso 0.372(5) 1 calc R U P B 2
C46 C 0.1928(5) 0.7711(6) 0.2802(5) 0.050(3) Uani 0.478(16) 1 d G U P C 1
H46 H 0.2090 0.7792 0.2186 0.060 Uiso 0.478(16) 1 calc R U P C 1
C47 C 0.1110(5) 0.8194(5) 0.3279(6) 0.058(3) Uani 0.478(16) 1 d G U P C 1
H47 H 0.0714 0.8605 0.2988 0.069 Uiso 0.478(16) 1 calc R U P C 1
C48 C 0.0874(6) 0.8076(5) 0.4181(6) 0.061(4) Uani 0.478(16) 1 d G U P C 1
H48 H 0.0315 0.8406 0.4507 0.073 Uiso 0.478(16) 1 calc R U P C 1
C49 C 0.1454(7) 0.7475(5) 0.4606(5) 0.057(3) Uani 0.478(16) 1 d G U P C 1
H49 H 0.1292 0.7395 0.5223 0.068 Uiso 0.478(16) 1 calc R U P C 1
C50 C 0.2271(6) 0.6992(5) 0.4130(5) 0.051(3) Uani 0.478(16) 1 d G U P C 1
H50 H 0.2668 0.6582 0.4420 0.062 Uiso 0.478(16) 1 calc R U P C 1
C51 C 0.2508(5) 0.7111(6) 0.3228(5) 0.044(3) Uani 0.478(16) 1 d DG U P C 1
C46' C 0.1844(5) 0.7864(5) 0.2433(6) 0.057(3) Uani 0.522(16) 1 d G U P C 2
H46' H 0.2099 0.7942 0.1817 0.068 Uiso 0.522(16) 1 calc R U P C 2
C47' C 0.0974(5) 0.8342(5) 0.2825(8) 0.079(4) Uani 0.522(16) 1 d G U P C 2
H47' H 0.0634 0.8747 0.2478 0.094 Uiso 0.522(16) 1 calc R U P C 2
C48' C 0.0602(5) 0.8226(5) 0.3725(9) 0.077(4) Uani 0.522(16) 1 d G U P C 2
H48' H 0.0007 0.8553 0.3994 0.092 Uiso 0.522(16) 1 calc R U P C 2
C49' C 0.1099(7) 0.7633(5) 0.4234(7) 0.074(4) Uani 0.522(16) 1 d G U P C 2
H49' H 0.0845 0.7555 0.4849 0.089 Uiso 0.522(16) 1 calc R U P C 2
C50' C 0.1969(6) 0.7155(5) 0.3841(6) 0.062(3) Uani 0.522(16) 1 d G U P C 2
H50' H 0.2310 0.6750 0.4189 0.074 Uiso 0.522(16) 1 calc R U P C 2
C51' C 0.2342(4) 0.7270(5) 0.2941(6) 0.045(3) Uani 0.522(16) 1 d DG U P C 2
C52 C 0.3308(3) 0.6662(3) 0.2579(3) 0.0615(13) Uani 1 1 d D . . . .
C53 C 0.4022(4) 0.6310(4) 0.2976(3) 0.0819(18) Uani 1 1 d . . . . .
H53A H 0.3897 0.6355 0.3570 0.098 Uiso 1 1 calc R U . . .
C54 C 0.4910(3) 0.5895(3) 0.2534(3) 0.0562(11) Uani 1 1 d D . . . .
C55 C 0.5652(5) 0.5821(5) 0.2944(4) 0.052(3) Uani 0.588(9) 1 d DG U P D 1
C56 C 0.5445(4) 0.5778(6) 0.3838(4) 0.078(3) Uani 0.588(9) 1 d G U P D 1
H56 H 0.4802 0.5853 0.4192 0.094 Uiso 0.588(9) 1 calc R U P D 1
C57 C 0.6178(5) 0.5625(6) 0.4213(3) 0.091(4) Uani 0.588(9) 1 d G U P D 1
H57 H 0.6037 0.5596 0.4824 0.109 Uiso 0.588(9) 1 calc R U P D 1
C58 C 0.7119(4) 0.5515(6) 0.3694(5) 0.073(3) Uani 0.588(9) 1 d G U P D 1
H58 H 0.7621 0.5411 0.3951 0.087 Uiso 0.588(9) 1 calc R U P D 1
C59 C 0.7327(5) 0.5558(6) 0.2800(5) 0.077(5) Uani 0.588(9) 1 d G U P D 1
H59 H 0.7970 0.5483 0.2446 0.092 Uiso 0.588(9) 1 calc R U P D 1
C60 C 0.6593(6) 0.5711(7) 0.2425(3) 0.067(7) Uani 0.588(9) 1 d G U P D 1
H60 H 0.6735 0.5741 0.1814 0.081 Uiso 0.588(9) 1 calc R U P D 1
C55' C 0.5749(6) 0.5481(6) 0.2967(5) 0.046(3) Uani 0.412(9) 1 d DG U P D 2
C56' C 0.5618(5) 0.5049(8) 0.3812(5) 0.074(4) Uani 0.412(9) 1 d G U P D 2
H56' H 0.5007 0.4927 0.4154 0.089 Uiso 0.412(9) 1 calc R U P D 2
C57' C 0.6381(6) 0.4796(9) 0.4155(5) 0.100(5) Uani 0.412(9) 1 d G U P D 2
H57' H 0.6291 0.4502 0.4733 0.120 Uiso 0.412(9) 1 calc R U P D 2
C58' C 0.7275(5) 0.4975(8) 0.3654(6) 0.076(4) Uani 0.412(9) 1 d G U P D 2
H58' H 0.7796 0.4802 0.3889 0.091 Uiso 0.412(9) 1 calc R U P D 2
C59' C 0.7406(5) 0.5406(8) 0.2809(6) 0.063(6) Uani 0.412(9) 1 d G U P D 2
H59' H 0.8017 0.5528 0.2467 0.076 Uiso 0.412(9) 1 calc R U P D 2
C60' C 0.6643(7) 0.5659(7) 0.2466(5) 0.043(7) Uani 0.412(9) 1 d G U P D 2
H60' H 0.6733 0.5954 0.1888 0.052 Uiso 0.412(9) 1 calc R U P D 2
C61 C 0.1568(3) 0.5366(2) -0.0950(3) 0.0423(9) Uani 1 1 d . . . . .
H61A H 0.2084 0.5534 -0.0852 0.051 Uiso 1 1 calc R U . . .
C62 C 0.1004(3) 0.5958(3) -0.1398(3) 0.0477(10) Uani 1 1 d . . . . .
H62A H 0.1130 0.6527 -0.1599 0.057 Uiso 1 1 calc R U . . .
C63 C 0.0258(3) 0.5716(3) -0.1552(3) 0.0502(10) Uani 1 1 d . . . . .
H63A H -0.0131 0.6120 -0.1855 0.060 Uiso 1 1 calc R U . . .
C64 C 0.0081(3) 0.4886(3) -0.1263(3) 0.0500(10) Uani 1 1 d . . . . .
H64A H -0.0424 0.4717 -0.1377 0.060 Uiso 1 1 calc R U . . .
C65 C 0.0636(3) 0.4301(3) -0.0810(3) 0.0453(9) Uani 1 1 d . . . . .
H65A H 0.0504 0.3734 -0.0609 0.054 Uiso 1 1 calc R U . . .
C66 C 0.1388(2) 0.4532(2) -0.0641(2) 0.0382(8) Uani 1 1 d . . . . .
C67 C 0.2001(2) 0.3920(2) -0.0143(2) 0.0358(8) Uani 1 1 d . . . . .
C68 C 0.1943(3) 0.3051(2) 0.0031(3) 0.0478(10) Uani 1 1 d . . . . .
H68A H 0.1515 0.2876 -0.0185 0.057 Uiso 1 1 calc R U . . .
C69 C 0.2456(3) 0.2417(2) 0.0494(3) 0.0412(9) Uani 1 1 d D . . . .
C70 C 0.2300(7) 0.1502(4) 0.0624(8) 0.041(4) Uani 0.5 1 d DG . P E 1
C71 C 0.2891(8) 0.0840(7) 0.0981(12) 0.052(6) Uani 0.5 1 d G . P E 1
H71 H 0.3414 0.0959 0.1109 0.063 Uiso 0.5 1 calc R U P E 1
C72 C 0.2715(10) 0.0003(5) 0.1152(12) 0.086(11) Uani 0.5 1 d G . P E 1
H72 H 0.3119 -0.0450 0.1396 0.103 Uiso 0.5 1 calc R U P E 1
C73 C 0.1950(9) -0.0171(4) 0.0965(9) 0.072(5) Uani 0.5 1 d G . P E 1
H73 H 0.1830 -0.0743 0.1082 0.086 Uiso 0.5 1 calc R U P E 1
C74 C 0.1359(7) 0.0491(5) 0.0608(6) 0.075(3) Uani 0.5 1 d G . P E 1
H74 H 0.0836 0.0371 0.0480 0.090 Uiso 0.5 1 calc R U P E 1
C75 C 0.1534(6) 0.1327(4) 0.0437(6) 0.061(3) Uani 0.5 1 d G . P E 1
H75 H 0.1131 0.1780 0.0193 0.073 Uiso 0.5 1 calc R U P E 1
C70' C 0.2182(7) 0.1533(5) 0.0775(9) 0.052(5) Uani 0.5 1 d DG . P E 2
C71' C 0.2889(6) 0.0832(7) 0.0869(12) 0.051(6) Uani 0.5 1 d G . P E 2
H71' H 0.3521 0.0916 0.0768 0.061 Uiso 0.5 1 calc R U P E 2
C72' C 0.2672(7) 0.0007(6) 0.1109(11) 0.049(6) Uani 0.5 1 d G . P E 2
H72' H 0.3155 -0.0472 0.1172 0.059 Uiso 0.5 1 calc R U P E 2
C73' C 0.1747(8) -0.0116(4) 0.1256(8) 0.076(5) Uani 0.5 1 d G . P E 2
H73' H 0.1599 -0.0679 0.1420 0.091 Uiso 0.5 1 calc R U P E 2
C74' C 0.1040(6) 0.0585(5) 0.1162(6) 0.074(3) Uani 0.5 1 d G . P E 2
H74' H 0.0409 0.0501 0.1263 0.089 Uiso 0.5 1 calc R U P E 2
C75' C 0.1258(6) 0.1410(4) 0.0922(6) 0.060(3) Uani 0.5 1 d G . P E 2
H75' H 0.0775 0.1889 0.0858 0.072 Uiso 0.5 1 calc R U P E 2
N7 N 0.5156(6) 0.0709(5) 0.8413(7) 0.184(4) Uani 1 1 d . U . . .
N8 N 0.7960(4) -0.0778(3) 0.6582(4) 0.0932(15) Uani 1 1 d . . . . .
C76 C 0.4880(4) 0.1397(4) 0.8451(5) 0.0895(18) Uani 1 1 d . U . . .
C77 C 0.4508(5) 0.2210(4) 0.8599(4) 0.0863(17) Uani 1 1 d . U . . .
H77A H 0.4603 0.2597 0.8043 0.129 Uiso 1 1 calc R U . . .
H77B H 0.3826 0.2252 0.8903 0.129 Uiso 1 1 calc R U . . .
H77C H 0.4826 0.2373 0.8958 0.129 Uiso 1 1 calc R U . . .
C78 C 0.7600(4) -0.0093(4) 0.6546(5) 0.0877(19) Uani 1 1 d . . . . .
C79 C 0.7108(7) 0.0795(5) 0.6511(8) 0.180(5) Uani 1 1 d . . . . .
H79A H 0.7440 0.1137 0.6703 0.270 Uiso 1 1 calc R U . . .
H79B H 0.6453 0.0817 0.6894 0.270 Uiso 1 1 calc R U . . .
H79C H 0.7101 0.1028 0.5913 0.270 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
Lu1 O4 2.277(2) . ?
Lu1 O5 2.283(2) . ?
Lu1 O8 2.284(2) 2_665 ?
Lu1 O1 2.314(2) . ?
Lu1 O8 2.319(2) . ?
Lu1 O3 2.342(2) . ?
Lu1 O2 2.354(2) . ?
Lu1 N1 2.478(3) . ?
Lu1 Lu2 3.4872(3) . ?
Lu1 Lu1 3.7262(3) 2_665 ?
Lu1 Lu2 3.7996(3) 2_665 ?
Lu2 O7 2.254(2) . ?
Lu2 O8 2.288(2) . ?
Lu2 O6 2.292(2) . ?
Lu2 O3 2.301(2) . ?
Lu2 O2 2.309(2) . ?
Lu2 O1 2.383(2) 2_665 ?
Lu2 N5 2.471(3) . ?
Lu2 N3 2.518(3) . ?
Lu2 Lu1 3.7996(3) 2_665 ?
S1 C11 1.715(5) . ?
S1 C14 1.723(6) . ?
S2 C29 1.706(5) . ?
S2 C26 1.726(5) . ?
O1 C8 1.349(4) . ?
O1 Lu2 2.383(2) 2_665 ?
O2 C23 1.331(4) . ?
O3 C38 1.331(4) . ?
O4 C52 1.257(5) . ?
O5 C54 1.259(5) . ?
O6 C67 1.269(4) . ?
O7 C69 1.284(4) . ?
O8 Lu1 2.284(2) 2_665 ?
O8 H8 1.0000 . ?
N1 C1 1.321(4) . ?
N1 C9 1.367(4) . ?
N2 C10 1.271(6) . ?
N2 C5 1.415(5) . ?
N3 C16 1.324(4) . ?
N3 C24 1.377(4) . ?
N4 C25 1.274(5) . ?
N4 C20 1.420(4) . ?
N5 C31 1.327(5) . ?
N5 C39 1.368(4) . ?
N6 C40 1.263(5) . ?
N6 C35 1.410(5) . ?
C1 C2 1.399(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.364(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.401(5) . ?
C3 H3A 0.9500 . ?
C4 C9 1.424(5) . ?
C4 C5 1.425(6) . ?
C5 C6 1.378(6) . ?
C6 C7 1.405(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.375(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.427(5) . ?
C10 C11 1.458(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(7) . ?
C12 C13 1.415(7) . ?
C12 C15 1.442(9) . ?
C13 C14 1.326(8) . ?
C13 H13A 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.410(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.357(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.399(5) . ?
C18 H18A 0.9500 . ?
C19 C24 1.421(5) . ?
C19 C20 1.434(5) . ?
C20 C21 1.371(5) . ?
C21 C22 1.403(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.423(5) . ?
C25 C26 1.450(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.369(6) . ?
C27 C28 1.416(6) . ?
C27 C30 1.501(7) . ?
C28 C29 1.345(7) . ?
C28 H28A 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.397(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.356(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.405(5) . ?
C33 H33A 0.9500 . ?
C34 C39 1.418(5) . ?
C34 C35 1.429(5) . ?
C35 C36 1.370(5) . ?
C36 C37 1.405(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.384(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.423(5) . ?
C40 C41 1.455(7) . ?
C40 C41' 1.469(9) . ?
C40 H40A 0.9500 . ?
S3 C41 1.677(7) . ?
S3 C44 1.693(7) . ?
C41 C42 1.337(9) . ?
C42 C43 1.442(9) . ?
C42 C45 1.532(9) . ?
C43 C44 1.336(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
S3' C41' 1.708(9) . ?
S3' C44' 1.710(10) . ?
C41' C42' 1.332(9) . ?
C42' C43' 1.439(9) . ?
C42' C45' 1.459(10) . ?
C43' C44' 1.337(10) . ?
C43' H43' 0.9500 . ?
C44' H44' 0.9500 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.485(5) . ?
C46' C47' 1.3900 . ?
C46' C51' 1.3900 . ?
C46' H46' 0.9500 . ?
C47' C48' 1.3900 . ?
C47' H47' 0.9500 . ?
C48' C49' 1.3900 . ?
C48' H48' 0.9500 . ?
C49' C50' 1.3900 . ?
C49' H49' 0.9500 . ?
C50' C51' 1.3900 . ?
C50' H50' 0.9500 . ?
C51' C52 1.573(5) . ?
C52 C53 1.394(8) . ?
C53 C54 1.391(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.460(6) . ?
C54 C55' 1.603(7) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C55' C56' 1.3900 . ?
C55' C60' 1.3900 . ?
C56' C57' 1.3900 . ?
C56' H56' 0.9500 . ?
C57' C58' 1.3900 . ?
C57' H57' 0.9500 . ?
C58' C59' 1.3900 . ?
C58' H58' 0.9500 . ?
C59' C60' 1.3900 . ?
C59' H59' 0.9500 . ?
C60' H60' 0.9500 . ?
C61 C62 1.389(5) . ?
C61 C66 1.392(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.385(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.381(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.380(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.398(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.499(5) . ?
C67 C68 1.391(5) . ?
C68 C69 1.388(5) . ?
C68 H68A 0.9500 . ?
C69 C70 1.510(6) . ?
C69 C70' 1.513(7) . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C70' C71' 1.3900 . ?
C70' C75' 1.3900 . ?
C71' C72' 1.3900 . ?
C71' H71' 0.9500 . ?
C72' C73' 1.3900 . ?
C72' H72' 0.9500 . ?
C73' C74' 1.3900 . ?
C73' H73' 0.9500 . ?
C74' C75' 1.3900 . ?
C74' H74' 0.9500 . ?
C75' H75' 0.9500 . ?
N7 C76 1.102(8) . ?
N8 C78 1.115(7) . ?
C76 C77 1.346(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.457(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Lu1 O5 71.68(9) . . ?
O4 Lu1 O8 142.99(8) . 2_665 ?
O5 Lu1 O8 78.51(8) . 2_665 ?
O4 Lu1 O1 86.35(9) . . ?
O5 Lu1 O1 86.43(8) . . ?
O8 Lu1 O1 70.14(7) 2_665 . ?
O4 Lu1 O8 143.79(8) . . ?
O5 Lu1 O8 141.96(8) . . ?
O8 Lu1 O8 71.91(8) 2_665 . ?
O1 Lu1 O8 104.88(8) . . ?
O4 Lu1 O3 117.24(9) . . ?
O5 Lu1 O3 79.96(8) . . ?
O8 Lu1 O3 77.34(7) 2_665 . ?
O1 Lu1 O3 146.64(7) . . ?
O8 Lu1 O3 70.75(7) . . ?
O4 Lu1 O2 81.53(8) . . ?
O5 Lu1 O2 120.29(8) . . ?
O8 Lu1 O2 133.60(7) 2_665 . ?
O1 Lu1 O2 144.61(8) . . ?
O8 Lu1 O2 69.37(8) . . ?
O3 Lu1 O2 66.55(8) . . ?
O4 Lu1 N1 73.99(10) . . ?
O5 Lu1 N1 138.11(9) . . ?
O8 Lu1 N1 119.23(8) 2_665 . ?
O1 Lu1 N1 68.02(8) . . ?
O8 Lu1 N1 78.57(8) . . ?
O3 Lu1 N1 138.29(8) . . ?
O2 Lu1 N1 76.68(9) . . ?
O4 Lu1 Lu2 121.24(6) . . ?
O5 Lu1 Lu2 120.24(6) . . ?
O8 Lu1 Lu2 92.50(5) 2_665 . ?
O1 Lu1 Lu2 145.36(6) . . ?
O8 Lu1 Lu2 40.48(5) . . ?
O3 Lu1 Lu2 40.87(5) . . ?
O2 Lu1 Lu2 41.10(5) . . ?
N1 Lu1 Lu2 97.87(7) . . ?
O4 Lu1 Lu1 172.59(7) . 2_665 ?
O5 Lu1 Lu1 111.60(6) . 2_665 ?
O8 Lu1 Lu1 36.28(5) 2_665 2_665 ?
O1 Lu1 Lu1 87.22(5) . 2_665 ?
O8 Lu1 Lu1 35.63(5) . 2_665 ?
O3 Lu1 Lu1 70.15(5) . 2_665 ?
O2 Lu1 Lu1 101.73(5) . 2_665 ?
N1 Lu1 Lu1 100.14(7) . 2_665 ?
Lu2 Lu1 Lu1 63.470(6) . 2_665 ?
O4 Lu1 Lu2 119.77(6) . 2_665 ?
O5 Lu1 Lu2 84.19(6) . 2_665 ?
O8 Lu1 Lu2 33.83(5) 2_665 2_665 ?
O1 Lu1 Lu2 36.62(5) . 2_665 ?
O8 Lu1 Lu2 84.32(5) . 2_665 ?
O3 Lu1 Lu2 111.16(5) . 2_665 ?
O2 Lu1 Lu2 153.00(6) . 2_665 ?
N1 Lu1 Lu2 92.69(7) . 2_665 ?
Lu2 Lu1 Lu2 118.668(6) . 2_665 ?
Lu1 Lu1 Lu2 55.198(5) 2_665 2_665 ?
O7 Lu2 O8 130.93(8) . . ?
O7 Lu2 O6 75.09(8) . . ?
O8 Lu2 O6 74.35(8) . . ?
O7 Lu2 O3 144.67(8) . . ?
O8 Lu2 O3 72.04(8) . . ?
O6 Lu2 O3 139.99(8) . . ?
O7 Lu2 O2 139.05(8) . . ?
O8 Lu2 O2 70.69(8) . . ?
O6 Lu2 O2 80.94(8) . . ?
O3 Lu2 O2 67.96(8) . . ?
O7 Lu2 O1 85.60(8) . 2_665 ?
O8 Lu2 O1 68.85(7) . 2_665 ?
O6 Lu2 O1 108.08(8) . 2_665 ?
O3 Lu2 O1 79.16(8) . 2_665 ?
O2 Lu2 O1 133.85(8) . 2_665 ?
O7 Lu2 N5 77.87(9) . . ?
O8 Lu2 N5 132.67(8) . . ?
O6 Lu2 N5 151.17(9) . . ?
O3 Lu2 N5 68.13(9) . . ?
O2 Lu2 N5 114.56(9) . . ?
O1 Lu2 N5 79.38(8) 2_665 . ?
O7 Lu2 N3 78.15(9) . . ?
O8 Lu2 N3 135.74(8) . . ?
O6 Lu2 N3 85.80(9) . . ?
O3 Lu2 N3 103.66(8) . . ?
O2 Lu2 N3 67.31(8) . . ?
O1 Lu2 N3 155.23(8) 2_665 . ?
N5 Lu2 N3 79.01(9) . . ?
O7 Lu2 Lu1 171.70(6) . . ?
O8 Lu2 Lu1 41.15(5) . . ?
O6 Lu2 Lu1 98.23(6) . . ?
O3 Lu2 Lu1 41.76(5) . . ?
O2 Lu2 Lu1 42.09(5) . . ?
O1 Lu2 Lu1 91.95(5) 2_665 . ?
N5 Lu2 Lu1 109.50(7) . . ?
N3 Lu2 Lu1 106.60(6) . . ?
O7 Lu2 Lu1 113.61(6) . 2_665 ?
O8 Lu2 Lu1 33.76(5) . 2_665 ?
O6 Lu2 Lu1 93.98(6) . 2_665 ?
O3 Lu2 Lu1 68.92(5) . 2_665 ?
O2 Lu2 Lu1 100.60(6) . 2_665 ?
O1 Lu2 Lu1 35.40(5) 2_665 2_665 ?
N5 Lu2 Lu1 105.94(7) . 2_665 ?
N3 Lu2 Lu1 167.80(6) . 2_665 ?
Lu1 Lu2 Lu1 61.332(6) . 2_665 ?
C11 S1 C14 90.2(3) . . ?
C29 S2 C26 91.3(2) . . ?
C8 O1 Lu1 117.33(19) . . ?
C8 O1 Lu2 127.0(2) . 2_665 ?
Lu1 O1 Lu2 107.98(8) . 2_665 ?
C23 O2 Lu2 122.3(2) . . ?
C23 O2 Lu1 138.2(2) . . ?
Lu2 O2 Lu1 96.81(8) . . ?
C38 O3 Lu2 119.2(2) . . ?
C38 O3 Lu1 142.0(2) . . ?
Lu2 O3 Lu1 97.38(8) . . ?
C52 O4 Lu1 135.0(3) . . ?
C54 O5 Lu1 135.3(3) . . ?
C67 O6 Lu2 135.2(2) . . ?
C69 O7 Lu2 135.0(2) . . ?
Lu1 O8 Lu2 112.41(8) 2_665 . ?
Lu1 O8 Lu1 108.09(8) 2_665 . ?
Lu2 O8 Lu1 98.36(8) . . ?
Lu1 O8 H8 112.4 2_665 . ?
Lu2 O8 H8 112.4 . . ?
Lu1 O8 H8 112.4 . . ?
C1 N1 C9 117.8(3) . . ?
C1 N1 Lu1 127.7(2) . . ?
C9 N1 Lu1 112.9(2) . . ?
C10 N2 C5 120.3(4) . . ?
C16 N3 C24 117.0(3) . . ?
C16 N3 Lu2 128.4(2) . . ?
C24 N3 Lu2 114.6(2) . . ?
C25 N4 C20 119.2(3) . . ?
C31 N5 C39 118.2(3) . . ?
C31 N5 Lu2 128.0(2) . . ?
C39 N5 Lu2 112.9(2) . . ?
C40 N6 C35 118.8(4) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C9 117.2(3) . . ?
C3 C4 C5 123.8(3) . . ?
C9 C4 C5 119.0(3) . . ?
C6 C5 N2 125.0(4) . . ?
C6 C5 C4 118.6(3) . . ?
N2 C5 C4 116.3(3) . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
O1 C8 C7 124.2(3) . . ?
O1 C8 C9 118.3(3) . . ?
C7 C8 C9 117.5(3) . . ?
N1 C9 C4 122.2(3) . . ?
N1 C9 C8 116.7(3) . . ?
C4 C9 C8 121.0(3) . . ?
N2 C10 C11 121.5(4) . . ?
N2 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C12 C11 C10 128.0(5) . . ?
C12 C11 S1 112.1(4) . . ?
C10 C11 S1 119.9(4) . . ?
C11 C12 C13 111.6(5) . . ?
C11 C12 C15 126.6(5) . . ?
C13 C12 C15 121.8(5) . . ?
C14 C13 C12 112.7(5) . . ?
C14 C13 H13A 123.7 . . ?
C12 C13 H13A 123.7 . . ?
C13 C14 S1 113.4(4) . . ?
C13 C14 H14 123.3 . . ?
S1 C14 H14 123.3 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 124.0(4) . . ?
N3 C16 H16A 118.0 . . ?
C17 C16 H16A 118.0 . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C24 117.5(3) . . ?
C18 C19 C20 123.3(3) . . ?
C24 C19 C20 119.2(3) . . ?
C21 C20 N4 125.5(3) . . ?
C21 C20 C19 118.0(3) . . ?
N4 C20 C19 116.5(3) . . ?
C20 C21 C22 122.8(3) . . ?
C20 C21 H21A 118.6 . . ?
C22 C21 H21A 118.6 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
O2 C23 C22 123.4(3) . . ?
O2 C23 C24 118.8(3) . . ?
C22 C23 C24 117.8(3) . . ?
N3 C24 C19 122.5(3) . . ?
N3 C24 C23 116.5(3) . . ?
C19 C24 C23 121.1(3) . . ?
N4 C25 C26 122.8(4) . . ?
N4 C25 H25A 118.6 . . ?
C26 C25 H25A 118.6 . . ?
C27 C26 C25 126.8(4) . . ?
C27 C26 S2 112.2(3) . . ?
C25 C26 S2 120.9(3) . . ?
C26 C27 C28 110.4(5) . . ?
C26 C27 C30 126.0(4) . . ?
C28 C27 C30 123.5(4) . . ?
C29 C28 C27 114.5(5) . . ?
C29 C28 H28A 122.7 . . ?
C27 C28 H28A 122.7 . . ?
C28 C29 S2 111.5(4) . . ?
C28 C29 H29 124.2 . . ?
S2 C29 H29 124.2 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 123.4(4) . . ?
N5 C31 H31A 118.3 . . ?
C32 C31 H31A 118.3 . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C39 117.7(3) . . ?
C33 C34 C35 123.5(3) . . ?
C39 C34 C35 118.8(3) . . ?
C36 C35 N6 124.4(4) . . ?
C36 C35 C34 118.9(3) . . ?
N6 C35 C34 116.5(3) . . ?
C35 C36 C37 122.0(3) . . ?
C35 C36 H36A 119.0 . . ?
C37 C36 H36A 119.0 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
O3 C38 C37 124.0(3) . . ?
O3 C38 C39 118.0(3) . . ?
C37 C38 C39 118.0(3) . . ?
N5 C39 C34 121.5(3) . . ?
N5 C39 C38 117.3(3) . . ?
C34 C39 C38 121.1(3) . . ?
N6 C40 C41 121.8(5) . . ?
N6 C40 C41' 122.4(5) . . ?
N6 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C41 S3 C44 92.9(4) . . ?
C42 C41 C40 128.2(8) . . ?
C42 C41 S3 109.0(7) . . ?
C40 C41 S3 122.7(5) . . ?
C41 C42 C43 116.7(10) . . ?
C41 C42 C45 123.8(10) . . ?
C43 C42 C45 119.4(9) . . ?
C44 C43 C42 107.3(10) . . ?
C44 C43 H43 126.4 . . ?
C42 C43 H43 126.4 . . ?
C43 C44 S3 114.1(8) . . ?
C43 C44 H44 122.9 . . ?
S3 C44 H44 122.9 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41' S3' C44' 84.9(9) . . ?
C42' C41' C40 126.4(9) . . ?
C42' C41' S3' 115.1(8) . . ?
C40 C41' S3' 118.5(7) . . ?
C41' C42' C43' 114.8(13) . . ?
C41' C42' C45' 129.6(11) . . ?
C43' C42' C45' 115.6(13) . . ?
C44' C43' C42' 103.3(16) . . ?
C44' C43' H43' 128.4 . . ?
C42' C43' H43' 128.4 . . ?
C43' C44' S3' 121.9(16) . . ?
C43' C44' H44' 119.0 . . ?
S3' C44' H44' 119.0 . . ?
C42' C45' H45D 109.5 . . ?
C42' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C42' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 H46 120.0 . . ?
C51 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 C52 130.6(5) . . ?
C46 C51 C52 109.4(5) . . ?
C47' C46' C51' 120.0 . . ?
C47' C46' H46' 120.0 . . ?
C51' C46' H46' 120.0 . . ?
C48' C47' C46' 120.0 . . ?
C48' C47' H47' 120.0 . . ?
C46' C47' H47' 120.0 . . ?
C49' C48' C47' 120.0 . . ?
C49' C48' H48' 120.0 . . ?
C47' C48' H48' 120.0 . . ?
C48' C49' C50' 120.0 . . ?
C48' C49' H49' 120.0 . . ?
C50' C49' H49' 120.0 . . ?
C51' C50' C49' 120.0 . . ?
C51' C50' H50' 120.0 . . ?
C49' C50' H50' 120.0 . . ?
C50' C51' C46' 120.0 . . ?
C50' C51' C52 114.9(5) . . ?
C46' C51' C52 125.0(5) . . ?
O4 C52 C53 123.9(4) . . ?
O4 C52 C51 129.5(5) . . ?
C53 C52 C51 106.6(5) . . ?
O4 C52 C51' 107.9(5) . . ?
C53 C52 C51' 128.1(5) . . ?
C54 C53 C52 122.5(4) . . ?
C54 C53 H53A 118.8 . . ?
C52 C53 H53A 118.8 . . ?
O5 C54 C53 123.7(4) . . ?
O5 C54 C55 120.9(5) . . ?
C53 C54 C55 114.4(5) . . ?
O5 C54 C55' 111.9(5) . . ?
C53 C54 C55' 124.0(5) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 C54 121.8(5) . . ?
C60 C55 C54 117.9(5) . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C56' C55' C60' 120.0 . . ?
C56' C55' C54 124.7(6) . . ?
C60' C55' C54 115.0(6) . . ?
C57' C56' C55' 120.0 . . ?
C57' C56' H56' 120.0 . . ?
C55' C56' H56' 120.0 . . ?
C58' C57' C56' 120.0 . . ?
C58' C57' H57' 120.0 . . ?
C56' C57' H57' 120.0 . . ?
C57' C58' C59' 120.0 . . ?
C57' C58' H58' 120.0 . . ?
C59' C58' H58' 120.0 . . ?
C58' C59' C60' 120.0 . . ?
C58' C59' H59' 120.0 . . ?
C60' C59' H59' 120.0 . . ?
C59' C60' C55' 120.0 . . ?
C59' C60' H60' 120.0 . . ?
C55' C60' H60' 120.0 . . ?
C62 C61 C66 121.0(3) . . ?
C62 C61 H61A 119.5 . . ?
C66 C61 H61A 119.5 . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C65 C64 C63 120.2(4) . . ?
C65 C64 H64A 119.9 . . ?
C63 C64 H64A 119.9 . . ?
C64 C65 C66 121.0(4) . . ?
C64 C65 H65A 119.5 . . ?
C66 C65 H65A 119.5 . . ?
C61 C66 C65 118.1(3) . . ?
C61 C66 C67 119.2(3) . . ?
C65 C66 C67 122.7(3) . . ?
O6 C67 C68 123.7(3) . . ?
O6 C67 C66 116.8(3) . . ?
C68 C67 C66 119.5(3) . . ?
C69 C68 C67 125.7(3) . . ?
C69 C68 H68A 117.2 . . ?
C67 C68 H68A 117.2 . . ?
O7 C69 C68 123.8(3) . . ?
O7 C69 C70 117.4(5) . . ?
C68 C69 C70 118.6(5) . . ?
O7 C69 C70' 116.7(5) . . ?
C68 C69 C70' 119.2(5) . . ?
C71 C70 C75 120.0 . . ?
C71 C70 C69 119.7(6) . . ?
C75 C70 C69 120.1(6) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C71' C70' C75' 120.0 . . ?
C71' C70' C69 118.2(7) . . ?
C75' C70' C69 121.8(7) . . ?
C72' C71' C70' 120.0 . . ?
C72' C71' H71' 120.0 . . ?
C70' C71' H71' 120.0 . . ?
C71' C72' C73' 120.0 . . ?
C71' C72' H72' 120.0 . . ?
C73' C72' H72' 120.0 . . ?
C74' C73' C72' 120.0 . . ?
C74' C73' H73' 120.0 . . ?
C72' C73' H73' 120.0 . . ?
C73' C74' C75' 120.0 . . ?
C73' C74' H74' 120.0 . . ?
C75' C74' H74' 120.0 . . ?
C74' C75' C70' 120.0 . . ?
C74' C75' H75' 120.0 . . ?
C70' C75' H75' 120.0 . . ?
N7 C76 C77 173.3(10) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N8 C78 C79 178.6(8) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 -0.2(6) . . . . ?
Lu1 N1 C1 C2 164.6(3) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 C9 -0.2(7) . . . . ?
C2 C3 C4 C5 -180.0(4) . . . . ?
C10 N2 C5 C6 27.5(8) . . . . ?
C10 N2 C5 C4 -157.5(5) . . . . ?
C3 C4 C5 C6 175.6(4) . . . . ?
C9 C4 C5 C6 -4.2(6) . . . . ?
C3 C4 C5 N2 0.3(7) . . . . ?
C9 C4 C5 N2 -179.5(4) . . . . ?
N2 C5 C6 C7 179.8(4) . . . . ?
C4 C5 C6 C7 4.9(7) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
Lu1 O1 C8 C7 155.4(3) . . . . ?
Lu2 O1 C8 C7 -59.0(5) 2_665 . . . ?
Lu1 O1 C8 C9 -24.9(4) . . . . ?
Lu2 O1 C8 C9 120.7(3) 2_665 . . . ?
C6 C7 C8 O1 174.3(3) . . . . ?
C6 C7 C8 C9 -5.4(6) . . . . ?
C1 N1 C9 C4 0.7(5) . . . . ?
Lu1 N1 C9 C4 -166.4(3) . . . . ?
C1 N1 C9 C8 -178.7(3) . . . . ?
Lu1 N1 C9 C8 14.2(4) . . . . ?
C3 C4 C9 N1 -0.5(6) . . . . ?
C5 C4 C9 N1 179.3(4) . . . . ?
C3 C4 C9 C8 178.9(4) . . . . ?
C5 C4 C9 C8 -1.3(6) . . . . ?
O1 C8 C9 N1 5.7(5) . . . . ?
C7 C8 C9 N1 -174.6(3) . . . . ?
O1 C8 C9 C4 -173.7(3) . . . . ?
C7 C8 C9 C4 6.0(5) . . . . ?
C5 N2 C10 C11 -174.7(5) . . . . ?
N2 C10 C11 C12 179.4(6) . . . . ?
N2 C10 C11 S1 2.1(8) . . . . ?
C14 S1 C11 C12 -1.2(5) . . . . ?
C14 S1 C11 C10 176.5(5) . . . . ?
C10 C11 C12 C13 -176.2(6) . . . . ?
S1 C11 C12 C13 1.2(7) . . . . ?
C10 C11 C12 C15 5.2(11) . . . . ?
S1 C11 C12 C15 -177.3(6) . . . . ?
C11 C12 C13 C14 -0.7(9) . . . . ?
C15 C12 C13 C14 178.0(7) . . . . ?
C12 C13 C14 S1 -0.2(9) . . . . ?
C11 S1 C14 C13 0.8(7) . . . . ?
C24 N3 C16 C17 -2.7(5) . . . . ?
Lu2 N3 C16 C17 178.6(3) . . . . ?
N3 C16 C17 C18 3.3(6) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C17 C18 C19 C24 -2.7(6) . . . . ?
C17 C18 C19 C20 177.1(4) . . . . ?
C25 N4 C20 C21 -12.4(6) . . . . ?
C25 N4 C20 C19 170.3(4) . . . . ?
C18 C19 C20 C21 -178.2(4) . . . . ?
C24 C19 C20 C21 1.6(5) . . . . ?
C18 C19 C20 N4 -0.7(5) . . . . ?
C24 C19 C20 N4 179.1(3) . . . . ?
N4 C20 C21 C22 179.7(4) . . . . ?
C19 C20 C21 C22 -3.0(6) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
Lu2 O2 C23 C22 -169.2(3) . . . . ?
Lu1 O2 C23 C22 34.2(5) . . . . ?
Lu2 O2 C23 C24 9.3(4) . . . . ?
Lu1 O2 C23 C24 -147.3(3) . . . . ?
C21 C22 C23 O2 -177.2(3) . . . . ?
C21 C22 C23 C24 4.2(6) . . . . ?
C16 N3 C24 C19 -0.7(5) . . . . ?
Lu2 N3 C24 C19 178.2(3) . . . . ?
C16 N3 C24 C23 -179.9(3) . . . . ?
Lu2 N3 C24 C23 -1.0(4) . . . . ?
C18 C19 C24 N3 3.3(5) . . . . ?
C20 C19 C24 N3 -176.4(3) . . . . ?
C18 C19 C24 C23 -177.5(3) . . . . ?
C20 C19 C24 C23 2.7(5) . . . . ?
O2 C23 C24 N3 -5.0(5) . . . . ?
C22 C23 C24 N3 173.6(3) . . . . ?
O2 C23 C24 C19 175.8(3) . . . . ?
C22 C23 C24 C19 -5.6(5) . . . . ?
C20 N4 C25 C26 177.9(4) . . . . ?
N4 C25 C26 C27 -167.8(4) . . . . ?
N4 C25 C26 S2 12.8(6) . . . . ?
C29 S2 C26 C27 0.5(4) . . . . ?
C29 S2 C26 C25 180.0(4) . . . . ?
C25 C26 C27 C28 179.4(4) . . . . ?
S2 C26 C27 C28 -1.2(5) . . . . ?
C25 C26 C27 C30 -0.2(8) . . . . ?
S2 C26 C27 C30 179.2(4) . . . . ?
C26 C27 C28 C29 1.4(6) . . . . ?
C30 C27 C28 C29 -179.0(5) . . . . ?
C27 C28 C29 S2 -1.0(6) . . . . ?
C26 S2 C29 C28 0.3(4) . . . . ?
C39 N5 C31 C32 0.4(6) . . . . ?
Lu2 N5 C31 C32 168.2(3) . . . . ?
N5 C31 C32 C33 -2.2(7) . . . . ?
C31 C32 C33 C34 1.1(6) . . . . ?
C32 C33 C34 C39 1.6(6) . . . . ?
C32 C33 C34 C35 -179.0(4) . . . . ?
C40 N6 C35 C36 -34.0(6) . . . . ?
C40 N6 C35 C34 149.7(4) . . . . ?
C33 C34 C35 C36 -177.1(4) . . . . ?
C39 C34 C35 C36 2.3(5) . . . . ?
C33 C34 C35 N6 -0.5(6) . . . . ?
C39 C34 C35 N6 178.9(3) . . . . ?
N6 C35 C36 C37 -176.8(4) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C35 C36 C37 C38 -0.8(6) . . . . ?
Lu2 O3 C38 C37 162.1(3) . . . . ?
Lu1 O3 C38 C37 -0.8(6) . . . . ?
Lu2 O3 C38 C39 -19.6(4) . . . . ?
Lu1 O3 C38 C39 177.5(2) . . . . ?
C36 C37 C38 O3 178.6(3) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C31 N5 C39 C34 2.4(5) . . . . ?
Lu2 N5 C39 C34 -167.2(3) . . . . ?
C31 N5 C39 C38 -177.6(3) . . . . ?
Lu2 N5 C39 C38 12.9(4) . . . . ?
C33 C34 C39 N5 -3.4(5) . . . . ?
C35 C34 C39 N5 177.2(3) . . . . ?
C33 C34 C39 C38 176.6(3) . . . . ?
C35 C34 C39 C38 -2.8(5) . . . . ?
O3 C38 C39 N5 3.1(5) . . . . ?
C37 C38 C39 N5 -178.5(3) . . . . ?
O3 C38 C39 C34 -176.8(3) . . . . ?
C37 C38 C39 C34 1.6(5) . . . . ?
C35 N6 C40 C41 173.1(5) . . . . ?
C35 N6 C40 C41' -178.2(7) . . . . ?
N6 C40 C41 C42 -179.3(5) . . . . ?
N6 C40 C41 S3 -4.5(8) . . . . ?
C44 S3 C41 C42 0.4(3) . . . . ?
C44 S3 C41 C40 -175.3(7) . . . . ?
C40 C41 C42 C43 175.0(8) . . . . ?
S3 C41 C42 C43 -0.5(2) . . . . ?
C40 C41 C42 C45 -5.5(8) . . . . ?
S3 C41 C42 C45 179.1(3) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C45 C42 C43 C44 -179.4(4) . . . . ?
C42 C43 C44 S3 0.1(4) . . . . ?
C41 S3 C44 C43 -0.3(4) . . . . ?
N6 C40 C41' C42' 14.6(11) . . . . ?
N6 C40 C41' S3' -165.1(5) . . . . ?
C44' S3' C41' C42' -0.5(3) . . . . ?
C44' S3' C41' C40 179.3(11) . . . . ?
C40 C41' C42' C43' -179.5(12) . . . . ?
S3' C41' C42' C43' 0.3(2) . . . . ?
C40 C41' C42' C45' 0.4(12) . . . . ?
S3' C41' C42' C45' -179.8(4) . . . . ?
C41' C42' C43' C44' 0.2(3) . . . . ?
C45' C42' C43' C44' -179.7(4) . . . . ?
C42' C43' C44' S3' -0.7(5) . . . . ?
C41' S3' C44' C43' 0.7(5) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C49 C50 C51 C52 -177.4(9) . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C46 C51 C52 177.9(7) . . . . ?
C51' C46' C47' C48' 0.0 . . . . ?
C46' C47' C48' C49' 0.0 . . . . ?
C47' C48' C49' C50' 0.0 . . . . ?
C48' C49' C50' C51' 0.0 . . . . ?
C49' C50' C51' C46' 0.0 . . . . ?
C49' C50' C51' C52 -177.4(6) . . . . ?
C47' C46' C51' C50' 0.0 . . . . ?
C47' C46' C51' C52 177.2(7) . . . . ?
Lu1 O4 C52 C53 21.0(7) . . . . ?
Lu1 O4 C52 C51 -158.0(5) . . . . ?
Lu1 O4 C52 C51' -163.2(4) . . . . ?
C50 C51 C52 O4 156.2(5) . . . . ?
C46 C51 C52 O4 -21.4(8) . . . . ?
C50 C51 C52 C53 -23.0(8) . . . . ?
C46 C51 C52 C53 159.4(4) . . . . ?
C50' C51' C52 O4 154.5(4) . . . . ?
C46' C51' C52 O4 -22.8(6) . . . . ?
C50' C51' C52 C53 -29.9(8) . . . . ?
C46' C51' C52 C53 152.8(5) . . . . ?
O4 C52 C53 C54 5.7(8) . . . . ?
C51 C52 C53 C54 -175.1(6) . . . . ?
C51' C52 C53 C54 -169.3(6) . . . . ?
Lu1 O5 C54 C53 -17.0(7) . . . . ?
Lu1 O5 C54 C55 175.3(4) . . . . ?
Lu1 O5 C54 C55' 156.2(4) . . . . ?
C52 C53 C54 O5 -7.6(8) . . . . ?
C52 C53 C54 C55 160.8(5) . . . . ?
C52 C53 C54 C55' -179.9(6) . . . . ?
O5 C54 C55 C56 -162.3(5) . . . . ?
C53 C54 C55 C56 28.9(8) . . . . ?
O5 C54 C55 C60 11.6(7) . . . . ?
C53 C54 C55 C60 -157.2(5) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C54 C55 C56 C57 173.8(6) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C54 C55 C60 C59 -174.0(6) . . . . ?
O5 C54 C55' C56' -135.0(6) . . . . ?
C53 C54 C55' C56' 38.1(9) . . . . ?
O5 C54 C55' C60' 51.7(7) . . . . ?
C53 C54 C55' C60' -135.2(6) . . . . ?
C60' C55' C56' C57' 0.0 . . . . ?
C54 C55' C56' C57' -173.0(8) . . . . ?
C55' C56' C57' C58' 0.0 . . . . ?
C56' C57' C58' C59' 0.0 . . . . ?
C57' C58' C59' C60' 0.0 . . . . ?
C58' C59' C60' C55' 0.0 . . . . ?
C56' C55' C60' C59' 0.0 . . . . ?
C54 C55' C60' C59' 173.6(7) . . . . ?
C66 C61 C62 C63 -0.8(6) . . . . ?
C61 C62 C63 C64 -0.4(7) . . . . ?
C62 C63 C64 C65 1.1(7) . . . . ?
C63 C64 C65 C66 -0.6(6) . . . . ?
C62 C61 C66 C65 1.2(6) . . . . ?
C62 C61 C66 C67 -178.7(4) . . . . ?
C64 C65 C66 C61 -0.5(6) . . . . ?
C64 C65 C66 C67 179.4(4) . . . . ?
Lu2 O6 C67 C68 -4.9(6) . . . . ?
Lu2 O6 C67 C66 175.0(2) . . . . ?
C61 C66 C67 O6 11.7(5) . . . . ?
C65 C66 C67 O6 -168.2(3) . . . . ?
C61 C66 C67 C68 -168.4(4) . . . . ?
C65 C66 C67 C68 11.7(6) . . . . ?
O6 C67 C68 C69 0.9(7) . . . . ?
C66 C67 C68 C69 -179.0(4) . . . . ?
Lu2 O7 C69 C68 15.5(6) . . . . ?
Lu2 O7 C69 C70 -170.2(6) . . . . ?
Lu2 O7 C69 C70' -159.1(6) . . . . ?
C67 C68 C69 O7 -6.0(7) . . . . ?
C67 C68 C69 C70 179.8(6) . . . . ?
C67 C68 C69 C70' 168.5(7) . . . . ?
O7 C69 C70 C71 -3.1(8) . . . . ?
C68 C69 C70 C71 171.5(6) . . . . ?
O7 C69 C70 C75 173.0(6) . . . . ?
C68 C69 C70 C75 -12.5(11) . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C69 C70 C71 C72 176.0(9) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C69 C70 C75 C74 -176.0(9) . . . . ?
O7 C69 C70' C71' -33.8(7) . . . . ?
C68 C69 C70' C71' 151.4(6) . . . . ?
O7 C69 C70' C75' 147.6(7) . . . . ?
C68 C69 C70' C75' -27.3(11) . . . . ?
C75' C70' C71' C72' 0.0 . . . . ?
C69 C70' C71' C72' -178.7(10) . . . . ?
C70' C71' C72' C73' 0.0 . . . . ?
C71' C72' C73' C74' 0.0 . . . . ?
C72' C73' C74' C75' 0.0 . . . . ?
C73' C74' C75' C70' 0.0 . . . . ?
C71' C70' C75' C74' 0.0 . . . . ?
C69 C70' C75' C74' 178.6(10) . . . . ?

_refine_diff_density_max         1.377
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480887'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H100 N15.50 O16 S6 Tb4'
_chemical_formula_weight         2807.17

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5319(7)
_cell_length_b                   14.8876(7)
_cell_length_c                   31.5246(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3720(10)
_cell_angle_gamma                90.00
_cell_volume                     5818.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    15757
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2789
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            48642
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.02
_reflns_number_total             10219
_reflns_number_gt                9114
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0437P)²+19.6527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10219
_refine_ls_number_parameters     792
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.712158(15) 0.473830(14) 0.068653(6) 0.02420(7) Uani 1 1 d . . .
Tb2 Tb 0.528427(16) 0.626398(14) 0.007347(6) 0.02440(7) Uani 1 1 d . . .
S1 S 1.1952(3) 0.97713(17) 0.16783(7) 0.1218(12) Uani 1 1 d U . .
S2 S 0.72041(17) 0.79181(14) -0.27727(7) 0.0795(6) Uani 1 1 d U . .
O1 O 0.7160(2) 0.6235(2) 0.04260(10) 0.0302(7) Uani 1 1 d . . .
O2 O 0.4160(2) 0.6487(2) -0.05960(9) 0.0281(7) Uani 1 1 d . . .
O3 O 0.5508(2) 0.5519(2) 0.07667(9) 0.0291(7) Uani 1 1 d . A .
O4 O 0.8283(2) 0.4461(2) 0.01869(9) 0.0312(7) Uani 1 1 d . . .
O5 O 0.8291(3) 0.3632(2) 0.09864(10) 0.0322(7) Uani 1 1 d . . .
O6 O 0.5579(3) 0.7790(2) 0.01229(12) 0.0424(8) Uani 1 1 d . . .
O7 O 0.3814(3) 0.6934(2) 0.03376(10) 0.0348(7) Uani 1 1 d . . .
O8 O 0.6070(2) 0.4832(2) 0.00132(9) 0.0256(6) Uani 1 1 d . . .
H8 H 0.6521 0.4814 -0.0224 0.031 Uiso 1 1 calc R . .
N1 N 0.8733(3) 0.5654(3) 0.10384(11) 0.0293(8) Uani 1 1 d . . .
N2 N 1.0368(4) 0.8616(3) 0.11374(13) 0.0398(10) Uani 1 1 d . . .
N3 N 0.6318(3) 0.6390(3) -0.05634(12) 0.0299(8) Uani 1 1 d . . .
N4 N 0.6036(3) 0.7413(3) -0.20401(12) 0.0353(9) Uani 1 1 d . . .
N5 N 0.6758(3) 0.4816(3) 0.14550(12) 0.0319(9) Uani 1 1 d . . .
N6 N 0.3876(4) 0.5174(3) 0.23206(14) 0.0436(11) Uani 1 1 d . . .
C1 C 0.9519(4) 0.5367(3) 0.13315(15) 0.0351(11) Uani 1 1 d . . .
H1 H 0.9522 0.4753 0.1413 0.042 Uiso 1 1 calc R . .
C2 C 1.0354(4) 0.5925(4) 0.15292(15) 0.0395(12) Uani 1 1 d . . .
H2 H 1.0897 0.5689 0.1742 0.047 Uiso 1 1 calc R . .
C3 C 1.0377(4) 0.6804(4) 0.14136(15) 0.0377(11) Uani 1 1 d . . .
H3 H 1.0931 0.7189 0.1548 0.045 Uiso 1 1 calc R . .
C4 C 0.9564(4) 0.7145(3) 0.10896(14) 0.0317(10) Uani 1 1 d . . .
C5 C 0.9569(4) 0.8039(3) 0.09326(14) 0.0333(10) Uani 1 1 d . . .
C6 C 0.8787(4) 0.8277(4) 0.05997(16) 0.0378(11) Uani 1 1 d . . .
H6 H 0.8789 0.8869 0.0487 0.045 Uiso 1 1 calc R . .
C7 C 0.7990(4) 0.7675(3) 0.04224(15) 0.0360(11) Uani 1 1 d . . .
H7 H 0.7476 0.7865 0.0188 0.043 Uiso 1 1 calc R . .
C8 C 0.7926(3) 0.6811(3) 0.05775(13) 0.0297(10) Uani 1 1 d . . .
C9 C 0.8756(4) 0.6534(3) 0.09108(13) 0.0288(10) Uani 1 1 d . . .
C10 C 1.0691(4) 0.9286(3) 0.09360(15) 0.0366(11) Uani 1 1 d . . .
H10 H 1.0388 0.9384 0.0646 0.044 Uiso 1 1 calc R . .
C11 C 1.1499(5) 0.9890(4) 0.11376(18) 0.0510(14) Uani 1 1 d U . .
C12 C 1.2034(5) 1.0556(4) 0.0954(2) 0.0578(16) Uani 1 1 d U . .
C13 C 1.2857(8) 1.0940(6) 0.1250(3) 0.108(3) Uani 1 1 d U . .
H13 H 1.3349 1.1381 0.1178 0.130 Uiso 1 1 calc R . .
C14 C 1.2864(10) 1.0597(7) 0.1658(3) 0.133(4) Uani 1 1 d U . .
H14 H 1.3334 1.0806 0.1902 0.160 Uiso 1 1 calc R . .
C15 C 1.1762(6) 1.0881(5) 0.0508(2) 0.0665(18) Uani 1 1 d U . .
H15A H 1.2169 1.0535 0.0320 0.100 Uiso 1 1 calc R . .
H15B H 1.1951 1.1519 0.0494 0.100 Uiso 1 1 calc R . .
H15C H 1.0988 1.0805 0.0412 0.100 Uiso 1 1 calc R . .
C16 C 0.7363(4) 0.6230(3) -0.05642(15) 0.0330(10) Uani 1 1 d . . .
H16 H 0.7784 0.6031 -0.0306 0.040 Uiso 1 1 calc R . .
C17 C 0.7870(4) 0.6345(4) -0.09297(16) 0.0388(12) Uani 1 1 d . . .
H17 H 0.8609 0.6196 -0.0921 0.047 Uiso 1 1 calc R . .
C18 C 0.7289(4) 0.6673(4) -0.12975(15) 0.0377(11) Uani 1 1 d . . .
H18 H 0.7629 0.6766 -0.1544 0.045 Uiso 1 1 calc R . .
C19 C 0.6185(4) 0.6873(3) -0.13110(14) 0.0301(10) Uani 1 1 d . . .
C20 C 0.5528(4) 0.7229(3) -0.16777(14) 0.0309(10) Uani 1 1 d . . .
C21 C 0.4462(4) 0.7409(3) -0.16540(14) 0.0323(10) Uani 1 1 d . . .
H21 H 0.4034 0.7696 -0.1889 0.039 Uiso 1 1 calc R . .
C22 C 0.3990(4) 0.7179(3) -0.12891(14) 0.0315(10) Uani 1 1 d . . .
H22 H 0.3244 0.7291 -0.1288 0.038 Uiso 1 1 calc R . .
C23 C 0.4589(3) 0.6794(3) -0.09344(13) 0.0268(9) Uani 1 1 d . . .
C24 C 0.5724(4) 0.6690(3) -0.09339(13) 0.0276(9) Uani 1 1 d . . .
C25 C 0.5490(4) 0.7322(4) -0.24111(15) 0.0391(12) Uani 1 1 d . . .
H25 H 0.4766 0.7118 -0.2434 0.047 Uiso 1 1 calc R . .
C26 C 0.5932(5) 0.7517(4) -0.27982(17) 0.0521(15) Uani 1 1 d U . .
C27 C 0.5390(6) 0.7358(4) -0.32384(18) 0.0544(16) Uani 1 1 d U . .
C28 C 0.6118(9) 0.7583(6) -0.3516(3) 0.088(3) Uani 1 1 d U . .
H28 H 0.5946 0.7521 -0.3818 0.105 Uiso 1 1 calc R . .
C29 C 0.7065(8) 0.7888(5) -0.3332(3) 0.084(3) Uani 1 1 d U . .
H29 H 0.7618 0.8073 -0.3490 0.101 Uiso 1 1 calc R . .
C30 C 0.4300(8) 0.6990(6) -0.3341(2) 0.094(3) Uani 1 1 d U . .
H30A H 0.3853 0.7403 -0.3534 0.141 Uiso 1 1 calc R . .
H30B H 0.3985 0.6914 -0.3077 0.141 Uiso 1 1 calc R . .
H30C H 0.4333 0.6406 -0.3483 0.141 Uiso 1 1 calc R . .
C31 C 0.7373(4) 0.4496(4) 0.17936(15) 0.0377(11) Uani 1 1 d . . .
H31 H 0.8078 0.4297 0.1763 0.045 Uiso 1 1 calc R . .
C32 C 0.7037(4) 0.4434(4) 0.21996(15) 0.0405(12) Uani 1 1 d . . .
H32 H 0.7516 0.4211 0.2438 0.049 Uiso 1 1 calc R . .
C33 C 0.6032(4) 0.4693(4) 0.22492(15) 0.0393(12) Uani 1 1 d . A .
H33 H 0.5800 0.4650 0.2522 0.047 Uiso 1 1 calc R . .
C34 C 0.5324(4) 0.5026(3) 0.18949(15) 0.0340(11) Uani 1 1 d . . .
C35 C 0.4242(4) 0.5288(4) 0.19173(15) 0.0384(12) Uani 1 1 d . A .
C36 C 0.3608(4) 0.5581(4) 0.15483(15) 0.0383(11) Uani 1 1 d . . .
H36 H 0.2877 0.5735 0.1560 0.046 Uiso 1 1 calc R A .
C37 C 0.4012(4) 0.5661(3) 0.11551(14) 0.0326(10) Uani 1 1 d . A .
H37 H 0.3552 0.5870 0.0909 0.039 Uiso 1 1 calc R . .
C38 C 0.5067(4) 0.5439(3) 0.11232(14) 0.0284(10) Uani 1 1 d . . .
C39 C 0.5725(4) 0.5096(3) 0.15012(14) 0.0314(10) Uani 1 1 d . A .
S3 S 0.3129(11) 0.5094(8) 0.3192(4) 0.079(3) Uani 0.264(5) 1 d PU A 1
C40 C 0.2906(16) 0.4767(14) 0.2300(6) 0.041(3) Uani 0.264(5) 1 d PU A 1
C41 C 0.2384(18) 0.4640(15) 0.2676(7) 0.049(3) Uani 0.264(5) 1 d PU A 1
C42 C 0.1528(19) 0.4314(17) 0.2767(7) 0.059(4) Uani 0.264(5) 1 d PDU A 1
C43 C 0.131(2) 0.4278(18) 0.3180(8) 0.060(4) Uani 0.264(5) 1 d PU A 1
C44 C 0.253(3) 0.487(3) 0.3547(14) 0.061(4) Uani 0.264(5) 1 d PU A 1
C45 C 0.076(2) 0.398(2) 0.2393(9) 0.036(7) Uani 0.264(5) 1 d PDU A 1
S3' S 0.3261(3) 0.4669(2) 0.31648(10) 0.0594(8) Uani 0.736(5) 1 d PU A 2
C40' C 0.3093(6) 0.5652(5) 0.2420(2) 0.0411(16) Uani 0.736(5) 1 d PU A 2
C41' C 0.2669(6) 0.5471(5) 0.2816(2) 0.0440(16) Uani 0.736(5) 1 d PU A 2
C42' C 0.1768(7) 0.5866(6) 0.2957(2) 0.0567(19) Uani 0.736(5) 1 d PDU A 2
C43' C 0.1593(8) 0.5459(6) 0.3358(3) 0.059(2) Uani 0.736(5) 1 d PU A 2
C44' C 0.2204(10) 0.4771(11) 0.3482(4) 0.063(3) Uani 0.736(5) 1 d PU A 2
C45' C 0.1062(9) 0.6611(7) 0.2725(3) 0.083(3) Uani 0.736(5) 1 d PDU A 2
N8 N 0.0399(10) 0.3492(8) 0.2850(4) 0.110(4) Uani 0.736(5) 1 d PU A 2
C59 C 0.0531(11) 0.3759(8) 0.2408(4) 0.054(4) Uani 0.736(5) 1 d P A 2
C58 C 0.0612(10) 0.3931(7) 0.2077(3) 0.080(3) Uani 0.736(5) 1 d P A 2
C46 C 0.9505(4) 0.3906(4) -0.02539(17) 0.0455(13) Uani 1 1 d . . .
H46A H 0.8979 0.4133 -0.0490 0.068 Uiso 1 1 calc R . .
H46B H 0.9732 0.3300 -0.0323 0.068 Uiso 1 1 calc R . .
H46C H 1.0134 0.4305 -0.0212 0.068 Uiso 1 1 calc R . .
C47 C 0.9001(4) 0.3878(3) 0.01491(15) 0.0321(10) Uani 1 1 d . . .
C48 C 0.9368(4) 0.3239(4) 0.04585(16) 0.0369(11) Uani 1 1 d . . .
H48 H 0.9889 0.2820 0.0390 0.044 Uiso 1 1 calc R . .
C49 C 0.9039(4) 0.3160(3) 0.08591(15) 0.0329(10) Uani 1 1 d . . .
C50 C 0.9580(4) 0.2492(4) 0.11795(18) 0.0464(13) Uani 1 1 d . . .
H50A H 1.0028 0.2813 0.1412 0.070 Uiso 1 1 calc R . .
H50B H 1.0035 0.2089 0.1037 0.070 Uiso 1 1 calc R . .
H50C H 0.9031 0.2141 0.1297 0.070 Uiso 1 1 calc R . .
C51 C 0.5896(5) 0.9298(5) 0.0358(3) 0.080(2) Uani 1 1 d . . .
H51A H 0.6594 0.9172 0.0532 0.119 Uiso 1 1 calc R . .
H51B H 0.5522 0.9767 0.0498 0.119 Uiso 1 1 calc R . .
H51C H 0.6011 0.9504 0.0073 0.119 Uiso 1 1 calc R . .
C52 C 0.5218(5) 0.8454(4) 0.0316(2) 0.0489(14) Uani 1 1 d . . .
C53 C 0.4252(5) 0.8444(4) 0.04846(19) 0.0508(14) Uani 1 1 d . . .
H53 H 0.4036 0.8977 0.0614 0.061 Uiso 1 1 calc R . .
C54 C 0.3582(4) 0.7691(4) 0.04738(16) 0.0416(12) Uani 1 1 d . . .
C55 C 0.2500(5) 0.7790(4) 0.0626(2) 0.0553(15) Uani 1 1 d . . .
H55A H 0.1930 0.7812 0.0378 0.083 Uiso 1 1 calc R . .
H55B H 0.2490 0.8345 0.0792 0.083 Uiso 1 1 calc R . .
H55C H 0.2377 0.7275 0.0807 0.083 Uiso 1 1 calc R . .
N7 N 0.8726(5) 0.0667(4) 0.0345(2) 0.0772(17) Uani 1 1 d . . .
C56 C 0.7998(5) 0.1040(4) 0.0438(2) 0.0546(15) Uani 1 1 d . . .
C57 C 0.7093(5) 0.1499(4) 0.0571(2) 0.0551(15) Uani 1 1 d . . .
H57A H 0.7053 0.1358 0.0872 0.083 Uiso 1 1 calc R . .
H57B H 0.6428 0.1304 0.0393 0.083 Uiso 1 1 calc R . .
H57C H 0.7181 0.2149 0.0539 0.083 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O5 2.314(3) . ?
Tb1 O4 2.331(3) . ?
Tb1 O8 2.334(3) . ?
Tb1 O3 2.378(3) . ?
Tb1 O1 2.378(3) . ?
Tb1 O2 2.420(3) 3_665 ?
Tb1 N5 2.532(4) . ?
Tb1 N1 2.552(4) . ?
Tb1 Tb2 3.5917(3) . ?
Tb1 Tb2 3.8670(3) 3_665 ?
Tb2 O6 2.304(4) . ?
Tb2 O8 2.342(3) 3_665 ?
Tb2 O7 2.352(3) . ?
Tb2 O8 2.367(3) . ?
Tb2 O2 2.384(3) . ?
Tb2 O3 2.430(3) . ?
Tb2 O1 2.450(3) . ?
Tb2 N3 2.550(4) . ?
Tb2 Tb2 3.8458(5) 3_665 ?
Tb2 Tb1 3.8671(3) 3_665 ?
S1 C14 1.687(10) . ?
S1 C11 1.725(6) . ?
S2 C26 1.694(7) . ?
S2 C29 1.748(8) . ?
O1 C8 1.323(6) . ?
O2 C23 1.343(5) . ?
O2 Tb1 2.420(3) 3_665 ?
O3 C38 1.327(5) . ?
O4 C47 1.269(6) . ?
O5 C49 1.281(6) . ?
O6 C52 1.277(7) . ?
O7 C54 1.255(6) . ?
O8 Tb2 2.342(3) 3_665 ?
O8 H8 1.0000 . ?
N1 C1 1.320(6) . ?
N1 C9 1.372(6) . ?
N2 C10 1.279(7) . ?
N2 C5 1.404(6) . ?
N3 C16 1.330(6) . ?
N3 C24 1.366(6) . ?
N4 C25 1.273(6) . ?
N4 C20 1.414(5) . ?
N5 C31 1.312(6) . ?
N5 C39 1.388(6) . ?
N6 C40' 1.287(8) . ?
N6 C40 1.35(2) . ?
N6 C35 1.424(6) . ?
C1 C2 1.408(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.360(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(7) . ?
C3 H3 0.9500 . ?
C4 C9 1.415(7) . ?
C4 C5 1.420(7) . ?
C5 C6 1.374(7) . ?
C6 C7 1.397(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.428(6) . ?
C10 C11 1.432(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(8) . ?
C12 C13 1.408(10) . ?
C12 C15 1.480(9) . ?
C13 C14 1.383(13) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.405(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.421(6) . ?
C19 C24 1.422(6) . ?
C20 C21 1.375(7) . ?
C21 C22 1.411(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.430(6) . ?
C25 C26 1.441(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.472(9) . ?
C27 C28 1.394(10) . ?
C27 C30 1.463(11) . ?
C28 C29 1.322(12) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.408(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.348(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.412(7) . ?
C33 H33 0.9500 . ?
C34 C39 1.409(6) . ?
C34 C35 1.422(7) . ?
C35 C36 1.381(7) . ?
C36 C37 1.411(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.440(6) . ?
S3 C44 1.47(5) . ?
S3 C41 1.88(3) . ?
C40 C41 1.45(3) . ?
C41 C42 1.25(3) . ?
C42 C43 1.37(3) . ?
C42 C45 1.492(11) . ?
C43 C44 1.99(5) . ?
S3' C41' 1.717(8) . ?
S3' C44' 1.779(13) . ?
C40' C41' 1.451(9) . ?
C41' C42' 1.403(10) . ?
C42' C43' 1.448(11) . ?
C42' C45' 1.536(8) . ?
C43' C44' 1.305(17) . ?
N8 C59 1.481(17) . ?
C59 C58 1.093(16) . ?
C46 C47 1.500(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.392(7) . ?
C48 C49 1.389(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.506(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.512(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.392(8) . ?
C53 C54 1.397(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.510(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N7 C56 1.143(8) . ?
C56 C57 1.437(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Tb1 O4 74.29(11) . . ?
O5 Tb1 O8 130.88(11) . . ?
O4 Tb1 O8 73.83(10) . . ?
O5 Tb1 O3 143.39(10) . . ?
O4 Tb1 O3 141.49(10) . . ?
O8 Tb1 O3 72.00(10) . . ?
O5 Tb1 O1 139.91(11) . . ?
O4 Tb1 O1 83.50(11) . . ?
O8 Tb1 O1 70.54(10) . . ?
O3 Tb1 O1 68.84(10) . . ?
O5 Tb1 O2 83.20(11) . 3_665 ?
O4 Tb1 O2 104.81(10) . 3_665 ?
O8 Tb1 O2 70.18(10) . 3_665 ?
O3 Tb1 O2 79.66(11) . 3_665 ?
O1 Tb1 O2 135.41(10) . 3_665 ?
O5 Tb1 N5 80.39(12) . . ?
O4 Tb1 N5 150.62(12) . . ?
O8 Tb1 N5 135.32(11) . . ?
O3 Tb1 N5 66.53(11) . . ?
O1 Tb1 N5 107.65(12) . . ?
O2 Tb1 N5 86.46(11) 3_665 . ?
O5 Tb1 N1 77.82(12) . . ?
O4 Tb1 N1 81.73(11) . . ?
O8 Tb1 N1 132.01(11) . . ?
O3 Tb1 N1 108.90(11) . . ?
O1 Tb1 N1 66.10(11) . . ?
O2 Tb1 N1 157.45(11) 3_665 . ?
N5 Tb1 N1 78.53(12) . . ?
O5 Tb1 Tb2 171.32(8) . . ?
O4 Tb1 Tb2 99.36(8) . . ?
O8 Tb1 Tb2 40.52(7) . . ?
O3 Tb1 Tb2 42.23(7) . . ?
O1 Tb1 Tb2 42.70(7) . . ?
O2 Tb1 Tb2 92.91(7) 3_665 . ?
N5 Tb1 Tb2 107.19(9) . . ?
N1 Tb1 Tb2 107.49(9) . . ?
O5 Tb1 Tb2 111.64(8) . 3_665 ?
O4 Tb1 Tb2 91.15(8) . 3_665 ?
O8 Tb1 Tb2 34.28(7) . 3_665 ?
O3 Tb1 Tb2 69.87(7) . 3_665 ?
O1 Tb1 Tb2 101.59(7) . 3_665 ?
O2 Tb1 Tb2 36.08(7) 3_665 3_665 ?
N5 Tb1 Tb2 112.19(9) . 3_665 ?
N1 Tb1 Tb2 166.29(8) . 3_665 ?
Tb2 Tb1 Tb2 61.948(7) . 3_665 ?
O6 Tb2 O8 143.30(11) . 3_665 ?
O6 Tb2 O7 71.57(12) . . ?
O8 Tb2 O7 75.24(11) 3_665 . ?
O6 Tb2 O8 145.99(11) . . ?
O8 Tb2 O8 70.49(11) 3_665 . ?
O7 Tb2 O8 140.09(11) . . ?
O6 Tb2 O2 89.47(12) . . ?
O8 Tb2 O2 70.68(10) 3_665 . ?
O7 Tb2 O2 82.07(11) . . ?
O8 Tb2 O2 104.68(10) . . ?
O6 Tb2 O3 113.14(12) . . ?
O8 Tb2 O3 76.90(10) 3_665 . ?
O7 Tb2 O3 82.47(10) . . ?
O8 Tb2 O3 70.51(10) . . ?
O2 Tb2 O3 146.67(10) . . ?
O6 Tb2 O1 81.52(11) . . ?
O8 Tb2 O1 132.22(10) 3_665 . ?
O7 Tb2 O1 126.59(11) . . ?
O8 Tb2 O1 68.77(10) . . ?
O2 Tb2 O1 143.93(10) . . ?
O3 Tb2 O1 66.85(10) . . ?
O6 Tb2 N3 83.45(13) . . ?
O8 Tb2 N3 113.71(11) 3_665 . ?
O7 Tb2 N3 139.62(12) . . ?
O8 Tb2 N3 74.81(11) . . ?
O2 Tb2 N3 66.12(11) . . ?
O3 Tb2 N3 137.41(11) . . ?
O1 Tb2 N3 78.14(11) . . ?
O6 Tb2 Tb1 120.22(9) . . ?
O8 Tb2 Tb1 91.08(7) 3_665 . ?
O7 Tb2 Tb1 123.48(8) . . ?
O8 Tb2 Tb1 39.84(7) . . ?
O2 Tb2 Tb1 144.52(8) . . ?
O3 Tb2 Tb1 41.11(7) . . ?
O1 Tb2 Tb1 41.18(7) . . ?
N3 Tb2 Tb1 96.35(9) . . ?
O6 Tb2 Tb2 176.82(9) . 3_665 ?
O8 Tb2 Tb2 35.46(7) 3_665 3_665 ?
O7 Tb2 Tb2 108.48(8) . 3_665 ?
O8 Tb2 Tb2 35.03(7) . 3_665 ?
O2 Tb2 Tb2 87.39(8) . 3_665 ?
O3 Tb2 Tb2 69.92(8) . 3_665 ?
O1 Tb2 Tb2 100.74(7) . 3_665 ?
N3 Tb2 Tb2 94.79(9) . 3_665 ?
Tb1 Tb2 Tb2 62.545(7) . 3_665 ?
O6 Tb2 Tb1 121.70(9) . 3_665 ?
O8 Tb2 Tb1 34.14(7) 3_665 3_665 ?
O7 Tb2 Tb1 78.63(8) . 3_665 ?
O8 Tb2 Tb1 84.19(7) . 3_665 ?
O2 Tb2 Tb1 36.71(7) . 3_665 ?
O3 Tb2 Tb1 111.00(7) . 3_665 ?
O1 Tb2 Tb1 152.18(7) . 3_665 ?
N3 Tb2 Tb1 88.87(8) . 3_665 ?
Tb1 Tb2 Tb1 118.052(7) . 3_665 ?
Tb2 Tb2 Tb1 55.507(6) 3_665 3_665 ?
C14 S1 C11 90.9(4) . . ?
C26 S2 C29 89.3(4) . . ?
C8 O1 Tb1 122.2(3) . . ?
C8 O1 Tb2 138.6(3) . . ?
Tb1 O1 Tb2 96.12(11) . . ?
C23 O2 Tb2 119.8(3) . . ?
C23 O2 Tb1 119.9(3) . 3_665 ?
Tb2 O2 Tb1 107.21(11) . 3_665 ?
C38 O3 Tb1 120.8(3) . . ?
C38 O3 Tb2 142.6(3) . . ?
Tb1 O3 Tb2 96.66(10) . . ?
C47 O4 Tb1 134.9(3) . . ?
C49 O5 Tb1 135.3(3) . . ?
C52 O6 Tb2 136.9(4) . . ?
C54 O7 Tb2 137.3(3) . . ?
Tb1 O8 Tb2 111.58(11) . 3_665 ?
Tb1 O8 Tb2 99.64(11) . . ?
Tb2 O8 Tb2 109.51(11) 3_665 . ?
Tb1 O8 H8 111.8 . . ?
Tb2 O8 H8 111.8 3_665 . ?
Tb2 O8 H8 111.8 . . ?
C1 N1 C9 118.0(4) . . ?
C1 N1 Tb1 126.4(3) . . ?
C9 N1 Tb1 115.6(3) . . ?
C10 N2 C5 120.3(4) . . ?
C16 N3 C24 118.1(4) . . ?
C16 N3 Tb2 127.0(3) . . ?
C24 N3 Tb2 114.9(3) . . ?
C25 N4 C20 118.5(4) . . ?
C31 N5 C39 118.1(4) . . ?
C31 N5 Tb1 126.6(3) . . ?
C39 N5 Tb1 114.5(3) . . ?
C40' N6 C40 63.1(9) . . ?
C40' N6 C35 120.5(5) . . ?
C40 N6 C35 114.6(9) . . ?
N1 C1 C2 123.3(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C9 C4 C5 120.2(4) . . ?
C9 C4 C3 116.9(4) . . ?
C5 C4 C3 122.9(4) . . ?
C6 C5 N2 125.1(5) . . ?
C6 C5 C4 118.0(4) . . ?
N2 C5 C4 117.0(4) . . ?
C5 C6 C7 122.0(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 122.0(5) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
O1 C8 C7 123.5(4) . . ?
O1 C8 C9 119.4(4) . . ?
C7 C8 C9 117.1(4) . . ?
N1 C9 C4 122.8(4) . . ?
N1 C9 C8 116.6(4) . . ?
C4 C9 C8 120.6(4) . . ?
N2 C10 C11 121.6(5) . . ?
N2 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 128.6(5) . . ?
C12 C11 S1 112.4(4) . . ?
C10 C11 S1 118.9(4) . . ?
C11 C12 C13 111.7(6) . . ?
C11 C12 C15 125.4(6) . . ?
C13 C12 C15 122.9(6) . . ?
C14 C13 C12 111.8(8) . . ?
C14 C13 H13 124.1 . . ?
C12 C13 H13 124.1 . . ?
C13 C14 S1 113.1(7) . . ?
C13 C14 H14 123.5 . . ?
S1 C14 H14 123.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 122.8(4) . . ?
N3 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 123.6(4) . . ?
C18 C19 C24 116.8(4) . . ?
C20 C19 C24 119.5(4) . . ?
C21 C20 N4 124.1(4) . . ?
C21 C20 C19 118.8(4) . . ?
N4 C20 C19 117.0(4) . . ?
C20 C21 C22 121.6(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
O2 C23 C22 123.5(4) . . ?
O2 C23 C24 118.4(4) . . ?
C22 C23 C24 118.1(4) . . ?
N3 C24 C19 122.7(4) . . ?
N3 C24 C23 117.1(4) . . ?
C19 C24 C23 120.2(4) . . ?
N4 C25 C26 122.4(5) . . ?
N4 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 125.8(6) . . ?
C25 C26 S2 120.4(5) . . ?
C27 C26 S2 113.8(4) . . ?
C28 C27 C30 128.7(7) . . ?
C28 C27 C26 107.4(7) . . ?
C30 C27 C26 123.8(5) . . ?
C29 C28 C27 115.8(7) . . ?
C29 C28 H28 122.1 . . ?
C27 C28 H28 122.1 . . ?
C28 C29 S2 113.7(5) . . ?
C28 C29 H29 123.1 . . ?
S2 C29 H29 123.1 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 123.1(5) . . ?
N5 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C39 C34 C33 117.3(4) . . ?
C39 C34 C35 119.2(4) . . ?
C33 C34 C35 123.4(4) . . ?
C36 C35 C34 118.8(4) . . ?
C36 C35 N6 124.7(5) . . ?
C34 C35 N6 116.5(4) . . ?
C35 C36 C37 122.0(5) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
O3 C38 C37 124.1(4) . . ?
O3 C38 C39 118.3(4) . . ?
C37 C38 C39 117.6(4) . . ?
N5 C39 C34 121.9(4) . . ?
N5 C39 C38 116.7(4) . . ?
C34 C39 C38 121.4(4) . . ?
C44 S3 C41 109.5(18) . . ?
N6 C40 C41 122.1(18) . . ?
C42 C41 C40 138(2) . . ?
C42 C41 S3 106.0(18) . . ?
C40 C41 S3 115.8(17) . . ?
C41 C42 C43 122(2) . . ?
C41 C42 C45 115(2) . . ?
C43 C42 C45 123(2) . . ?
C42 C43 C44 107(2) . . ?
S3 C44 C43 95(2) . . ?
C41' S3' C44' 90.9(6) . . ?
N6 C40' C41' 119.6(7) . . ?
C42' C41' C40' 127.5(7) . . ?
C42' C41' S3' 112.3(5) . . ?
C40' C41' S3' 120.2(6) . . ?
C41' C42' C43' 109.5(7) . . ?
C41' C42' C45' 125.8(7) . . ?
C43' C42' C45' 124.7(7) . . ?
C44' C43' C42' 115.7(9) . . ?
C43' C44' S3' 110.5(10) . . ?
C58 C59 N8 177.7(14) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 C48 124.6(4) . . ?
O4 C47 C46 116.9(5) . . ?
C48 C47 C46 118.4(4) . . ?
C49 C48 C47 125.7(4) . . ?
C49 C48 H48 117.2 . . ?
C47 C48 H48 117.2 . . ?
O5 C49 C48 124.5(4) . . ?
O5 C49 C50 115.5(4) . . ?
C48 C49 C50 120.1(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 C53 124.2(5) . . ?
O6 C52 C51 116.9(5) . . ?
C53 C52 C51 118.9(5) . . ?
C52 C53 C54 123.5(5) . . ?
C52 C53 H53 118.2 . . ?
C54 C53 H53 118.2 . . ?
O7 C54 C53 124.1(5) . . ?
O7 C54 C55 117.3(5) . . ?
C53 C54 C55 118.6(5) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N7 C56 C57 178.0(8) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Tb1 Tb2 O6 -134.4(5) . . . . ?
O4 Tb1 Tb2 O6 -91.93(13) . . . . ?
O8 Tb1 Tb2 O6 -143.07(15) . . . . ?
O3 Tb1 Tb2 O6 91.39(15) . . . . ?
O1 Tb1 Tb2 O6 -22.29(15) . . . . ?
O2 Tb1 Tb2 O6 162.53(12) 3_665 . . . ?
N5 Tb1 Tb2 O6 75.34(14) . . . . ?
N1 Tb1 Tb2 O6 -7.72(13) . . . . ?
Tb2 Tb1 Tb2 O6 -178.21(10) 3_665 . . . ?
O5 Tb1 Tb2 O8 65.7(5) . . . 3_665 ?
O4 Tb1 Tb2 O8 108.17(11) . . . 3_665 ?
O8 Tb1 Tb2 O8 57.03(15) . . . 3_665 ?
O3 Tb1 Tb2 O8 -68.51(13) . . . 3_665 ?
O1 Tb1 Tb2 O8 177.81(13) . . . 3_665 ?
O2 Tb1 Tb2 O8 2.63(9) 3_665 . . 3_665 ?
N5 Tb1 Tb2 O8 -84.56(11) . . . 3_665 ?
N1 Tb1 Tb2 O8 -167.62(11) . . . 3_665 ?
Tb2 Tb1 Tb2 O8 21.89(7) 3_665 . . 3_665 ?
O5 Tb1 Tb2 O7 138.7(5) . . . . ?
O4 Tb1 Tb2 O7 -178.87(12) . . . . ?
O8 Tb1 Tb2 O7 130.00(14) . . . . ?
O3 Tb1 Tb2 O7 4.45(15) . . . . ?
O1 Tb1 Tb2 O7 -109.23(15) . . . . ?
O2 Tb1 Tb2 O7 75.60(12) 3_665 . . . ?
N5 Tb1 Tb2 O7 -11.59(13) . . . . ?
N1 Tb1 Tb2 O7 -94.65(13) . . . . ?
Tb2 Tb1 Tb2 O7 94.85(10) 3_665 . . . ?
O5 Tb1 Tb2 O8 8.7(5) . . . . ?
O4 Tb1 Tb2 O8 51.14(13) . . . . ?
O3 Tb1 Tb2 O8 -125.54(16) . . . . ?
O1 Tb1 Tb2 O8 120.77(15) . . . . ?
O2 Tb1 Tb2 O8 -54.40(13) 3_665 . . . ?
N5 Tb1 Tb2 O8 -141.59(14) . . . . ?
N1 Tb1 Tb2 O8 135.35(13) . . . . ?
Tb2 Tb1 Tb2 O8 -35.15(11) 3_665 . . . ?
O5 Tb1 Tb2 O2 8.6(5) . . . . ?
O4 Tb1 Tb2 O2 51.11(14) . . . . ?
O8 Tb1 Tb2 O2 -0.03(15) . . . . ?
O3 Tb1 Tb2 O2 -125.57(16) . . . . ?
O1 Tb1 Tb2 O2 120.74(16) . . . . ?
O2 Tb1 Tb2 O2 -54.43(16) 3_665 . . . ?
N5 Tb1 Tb2 O2 -141.62(15) . . . . ?
N1 Tb1 Tb2 O2 135.32(14) . . . . ?
Tb2 Tb1 Tb2 O2 -35.18(12) 3_665 . . . ?
O5 Tb1 Tb2 O3 134.2(5) . . . . ?
O4 Tb1 Tb2 O3 176.68(14) . . . . ?
O8 Tb1 Tb2 O3 125.54(16) . . . . ?
O1 Tb1 Tb2 O3 -113.68(16) . . . . ?
O2 Tb1 Tb2 O3 71.14(13) 3_665 . . . ?
N5 Tb1 Tb2 O3 -16.05(15) . . . . ?
N1 Tb1 Tb2 O3 -99.11(14) . . . . ?
Tb2 Tb1 Tb2 O3 90.40(11) 3_665 . . . ?
O5 Tb1 Tb2 O1 -112.1(5) . . . . ?
O4 Tb1 Tb2 O1 -69.64(13) . . . . ?
O8 Tb1 Tb2 O1 -120.77(15) . . . . ?
O3 Tb1 Tb2 O1 113.68(16) . . . . ?
O2 Tb1 Tb2 O1 -175.17(13) 3_665 . . . ?
N5 Tb1 Tb2 O1 97.64(14) . . . . ?
N1 Tb1 Tb2 O1 14.58(13) . . . . ?
Tb2 Tb1 Tb2 O1 -155.92(11) 3_665 . . . ?
O5 Tb1 Tb2 N3 -48.3(5) . . . . ?
O4 Tb1 Tb2 N3 -5.83(12) . . . . ?
O8 Tb1 Tb2 N3 -56.97(14) . . . . ?
O3 Tb1 Tb2 N3 177.49(14) . . . . ?
O1 Tb1 Tb2 N3 63.81(14) . . . . ?
O2 Tb1 Tb2 N3 -111.37(11) 3_665 . . . ?
N5 Tb1 Tb2 N3 161.44(13) . . . . ?
N1 Tb1 Tb2 N3 78.38(12) . . . . ?
Tb2 Tb1 Tb2 N3 -92.12(9) 3_665 . . . ?
O5 Tb1 Tb2 Tb2 43.8(5) . . . 3_665 ?
O4 Tb1 Tb2 Tb2 86.28(8) . . . 3_665 ?
O8 Tb1 Tb2 Tb2 35.15(11) . . . 3_665 ?
O3 Tb1 Tb2 Tb2 -90.40(11) . . . 3_665 ?
O1 Tb1 Tb2 Tb2 155.92(11) . . . 3_665 ?
O2 Tb1 Tb2 Tb2 -19.25(7) 3_665 . . 3_665 ?
N5 Tb1 Tb2 Tb2 -106.44(9) . . . 3_665 ?
N1 Tb1 Tb2 Tb2 170.50(8) . . . 3_665 ?
O5 Tb1 Tb2 Tb1 43.8(5) . . . 3_665 ?
O4 Tb1 Tb2 Tb1 86.28(8) . . . 3_665 ?
O8 Tb1 Tb2 Tb1 35.15(11) . . . 3_665 ?
O3 Tb1 Tb2 Tb1 -90.40(11) . . . 3_665 ?
O1 Tb1 Tb2 Tb1 155.92(11) . . . 3_665 ?
O2 Tb1 Tb2 Tb1 -19.26(7) 3_665 . . 3_665 ?
N5 Tb1 Tb2 Tb1 -106.44(9) . . . 3_665 ?
N1 Tb1 Tb2 Tb1 170.50(8) . . . 3_665 ?
Tb2 Tb1 Tb2 Tb1 0.0 3_665 . . 3_665 ?
O5 Tb1 O1 C8 -29.0(4) . . . . ?
O4 Tb1 O1 C8 -85.1(3) . . . . ?
O8 Tb1 O1 C8 -160.2(3) . . . . ?
O3 Tb1 O1 C8 122.2(3) . . . . ?
O2 Tb1 O1 C8 170.4(3) 3_665 . . . ?
N5 Tb1 O1 C8 67.1(3) . . . . ?
N1 Tb1 O1 C8 -1.3(3) . . . . ?
Tb2 Tb1 O1 C8 163.5(4) . . . . ?
Tb2 Tb1 O1 C8 -174.9(3) 3_665 . . . ?
O5 Tb1 O1 Tb2 167.46(12) . . . . ?
O4 Tb1 O1 Tb2 111.41(11) . . . . ?
O8 Tb1 O1 Tb2 36.30(10) . . . . ?
O3 Tb1 O1 Tb2 -41.30(10) . . . . ?
O2 Tb1 O1 Tb2 6.87(18) 3_665 . . . ?
N5 Tb1 O1 Tb2 -96.45(12) . . . . ?
N1 Tb1 O1 Tb2 -164.78(14) . . . . ?
Tb2 Tb1 O1 Tb2 21.56(9) 3_665 . . . ?
O6 Tb2 O1 C8 1.9(4) . . . . ?
O8 Tb2 O1 C8 -161.7(4) 3_665 . . . ?
O7 Tb2 O1 C8 -57.5(4) . . . . ?
O8 Tb2 O1 C8 165.1(4) . . . . ?
O2 Tb2 O1 C8 79.2(4) . . . . ?
O3 Tb2 O1 C8 -117.8(4) . . . . ?
N3 Tb2 O1 C8 87.0(4) . . . . ?
Tb1 Tb2 O1 C8 -158.7(4) . . . . ?
Tb2 Tb2 O1 C8 179.7(4) 3_665 . . . ?
Tb1 Tb2 O1 C8 150.8(3) 3_665 . . . ?
O6 Tb2 O1 Tb1 160.65(13) . . . . ?
O8 Tb2 O1 Tb1 -2.96(17) 3_665 . . . ?
O7 Tb2 O1 Tb1 101.24(14) . . . . ?
O8 Tb2 O1 Tb1 -36.19(9) . . . . ?
O2 Tb2 O1 Tb1 -122.09(16) . . . . ?
O3 Tb2 O1 Tb1 40.91(10) . . . . ?
N3 Tb2 O1 Tb1 -114.32(13) . . . . ?
Tb2 Tb2 O1 Tb1 -21.62(9) 3_665 . . . ?
Tb1 Tb2 O1 Tb1 -50.50(19) 3_665 . . . ?
O6 Tb2 O2 C23 65.7(3) . . . . ?
O8 Tb2 O2 C23 -145.7(3) 3_665 . . . ?
O7 Tb2 O2 C23 137.2(3) . . . . ?
O8 Tb2 O2 C23 -83.0(3) . . . . ?
O3 Tb2 O2 C23 -159.7(3) . . . . ?
O1 Tb2 O2 C23 -9.0(4) . . . . ?
N3 Tb2 O2 C23 -17.3(3) . . . . ?
Tb1 Tb2 O2 C23 -83.0(3) . . . . ?
Tb2 Tb2 O2 C23 -113.8(3) 3_665 . . . ?
Tb1 Tb2 O2 C23 -141.2(4) 3_665 . . . ?
O6 Tb2 O2 Tb1 -153.05(13) . . . 3_665 ?
O8 Tb2 O2 Tb1 -4.52(10) 3_665 . . 3_665 ?
O7 Tb2 O2 Tb1 -81.59(12) . . . 3_665 ?
O8 Tb2 O2 Tb1 58.24(13) . . . 3_665 ?
O3 Tb2 O2 Tb1 -18.5(2) . . . 3_665 ?
O1 Tb2 O2 Tb1 132.21(15) . . . 3_665 ?
N3 Tb2 O2 Tb1 123.89(15) . . . 3_665 ?
Tb1 Tb2 O2 Tb1 58.26(16) . . . 3_665 ?
Tb2 Tb2 O2 Tb1 27.48(9) 3_665 . . 3_665 ?
O5 Tb1 O3 C38 11.1(4) . . . . ?
O4 Tb1 O3 C38 175.3(3) . . . . ?
O8 Tb1 O3 C38 146.8(3) . . . . ?
O1 Tb1 O3 C38 -137.6(3) . . . . ?
O2 Tb1 O3 C38 74.5(3) 3_665 . . . ?
N5 Tb1 O3 C38 -16.1(3) . . . . ?
N1 Tb1 O3 C38 -83.9(3) . . . . ?
Tb2 Tb1 O3 C38 -179.4(4) . . . . ?
Tb2 Tb1 O3 C38 110.6(3) 3_665 . . . ?
O5 Tb1 O3 Tb2 -169.55(14) . . . . ?
O4 Tb1 O3 Tb2 -5.3(2) . . . . ?
O8 Tb1 O3 Tb2 -33.77(10) . . . . ?
O1 Tb1 O3 Tb2 41.76(10) . . . . ?
O2 Tb1 O3 Tb2 -106.12(11) 3_665 . . . ?
N5 Tb1 O3 Tb2 163.27(15) . . . . ?
N1 Tb1 O3 Tb2 95.47(12) . . . . ?
Tb2 Tb1 O3 Tb2 -70.04(8) 3_665 . . . ?
O6 Tb2 O3 C38 69.1(5) . . . . ?
O8 Tb2 O3 C38 -73.6(5) 3_665 . . . ?
O7 Tb2 O3 C38 2.9(5) . . . . ?
O8 Tb2 O3 C38 -147.3(5) . . . . ?
O2 Tb2 O3 C38 -60.1(5) . . . . ?
O1 Tb2 O3 C38 138.2(5) . . . . ?
N3 Tb2 O3 C38 175.5(4) . . . . ?
Tb1 Tb2 O3 C38 179.1(5) . . . . ?
Tb2 Tb2 O3 C38 -110.0(5) 3_665 . . . ?
Tb1 Tb2 O3 C38 -71.8(5) 3_665 . . . ?
O6 Tb2 O3 Tb1 -110.05(12) . . . . ?
O8 Tb2 O3 Tb1 107.22(12) 3_665 . . . ?
O7 Tb2 O3 Tb1 -176.25(13) . . . . ?
O8 Tb2 O3 Tb1 33.57(10) . . . . ?
O2 Tb2 O3 Tb1 120.77(16) . . . . ?
O1 Tb2 O3 Tb1 -40.98(10) . . . . ?
N3 Tb2 O3 Tb1 -3.7(2) . . . . ?
Tb2 Tb2 O3 Tb1 70.87(8) 3_665 . . . ?
Tb1 Tb2 O3 Tb1 109.04(8) 3_665 . . . ?
O5 Tb1 O4 C47 8.8(4) . . . . ?
O8 Tb1 O4 C47 -133.3(4) . . . . ?
O3 Tb1 O4 C47 -161.5(4) . . . . ?
O1 Tb1 O4 C47 155.1(4) . . . . ?
O2 Tb1 O4 C47 -69.5(4) 3_665 . . . ?
N5 Tb1 O4 C47 40.3(5) . . . . ?
N1 Tb1 O4 C47 88.4(4) . . . . ?
Tb2 Tb1 O4 C47 -165.1(4) . . . . ?
Tb2 Tb1 O4 C47 -103.3(4) 3_665 . . . ?
O4 Tb1 O5 C49 -6.2(4) . . . . ?
O8 Tb1 O5 C49 45.0(5) . . . . ?
O3 Tb1 O5 C49 163.7(4) . . . . ?
O1 Tb1 O5 C49 -65.1(5) . . . . ?
O2 Tb1 O5 C49 101.3(4) 3_665 . . . ?
N5 Tb1 O5 C49 -171.1(4) . . . . ?
N1 Tb1 O5 C49 -90.9(4) . . . . ?
Tb2 Tb1 O5 C49 37.6(8) . . . . ?
Tb2 Tb1 O5 C49 78.7(4) 3_665 . . . ?
O8 Tb2 O6 C52 44.3(6) 3_665 . . . ?
O7 Tb2 O6 C52 18.0(5) . . . . ?
O8 Tb2 O6 C52 -144.1(5) . . . . ?
O2 Tb2 O6 C52 99.8(5) . . . . ?
O3 Tb2 O6 C52 -55.0(5) . . . . ?
O1 Tb2 O6 C52 -115.3(5) . . . . ?
N3 Tb2 O6 C52 165.8(5) . . . . ?
Tb1 Tb2 O6 C52 -100.6(5) . . . . ?
Tb2 Tb2 O6 C52 109.3(16) 3_665 . . . ?
Tb1 Tb2 O6 C52 81.2(5) 3_665 . . . ?
O6 Tb2 O7 C54 -10.2(5) . . . . ?
O8 Tb2 O7 C54 -174.3(5) 3_665 . . . ?
O8 Tb2 O7 C54 154.3(4) . . . . ?
O2 Tb2 O7 C54 -102.3(5) . . . . ?
O3 Tb2 O7 C54 107.4(5) . . . . ?
O1 Tb2 O7 C54 53.7(5) . . . . ?
N3 Tb2 O7 C54 -64.9(5) . . . . ?
Tb1 Tb2 O7 C54 104.4(5) . . . . ?
Tb2 Tb2 O7 C54 173.2(5) 3_665 . . . ?
Tb1 Tb2 O7 C54 -139.4(5) 3_665 . . . ?
O5 Tb1 O8 Tb2 66.16(17) . . . 3_665 ?
O4 Tb1 O8 Tb2 117.56(14) . . . 3_665 ?
O3 Tb1 O8 Tb2 -80.46(13) . . . 3_665 ?
O1 Tb1 O8 Tb2 -153.74(15) . . . 3_665 ?
O2 Tb1 O8 Tb2 4.75(11) 3_665 . . 3_665 ?
N5 Tb1 O8 Tb2 -58.0(2) . . . 3_665 ?
N1 Tb1 O8 Tb2 180.00(12) . . . 3_665 ?
Tb2 Tb1 O8 Tb2 -115.57(15) . . . 3_665 ?
O5 Tb1 O8 Tb2 -178.28(10) . . . . ?
O4 Tb1 O8 Tb2 -126.88(13) . . . . ?
O3 Tb1 O8 Tb2 35.10(10) . . . . ?
O1 Tb1 O8 Tb2 -38.17(10) . . . . ?
O2 Tb1 O8 Tb2 120.32(12) 3_665 . . . ?
N5 Tb1 O8 Tb2 57.57(19) . . . . ?
N1 Tb1 O8 Tb2 -64.44(16) . . . . ?
Tb2 Tb1 O8 Tb2 115.57(15) 3_665 . . . ?
O6 Tb2 O8 Tb1 68.2(2) . . . . ?
O8 Tb2 O8 Tb1 -117.13(15) 3_665 . . . ?
O7 Tb2 O8 Tb1 -84.80(17) . . . . ?
O2 Tb2 O8 Tb1 179.98(9) . . . . ?
O3 Tb2 O8 Tb1 -34.58(10) . . . . ?
O1 Tb2 O8 Tb1 37.36(10) . . . . ?
N3 Tb2 O8 Tb1 120.30(13) . . . . ?
Tb2 Tb2 O8 Tb1 -117.13(15) 3_665 . . . ?
Tb1 Tb2 O8 Tb1 -149.29(9) 3_665 . . . ?
O6 Tb2 O8 Tb2 -174.69(17) . . . 3_665 ?
O8 Tb2 O8 Tb2 0.0 3_665 . . 3_665 ?
O7 Tb2 O8 Tb2 32.3(2) . . . 3_665 ?
O2 Tb2 O8 Tb2 -62.89(13) . . . 3_665 ?
O3 Tb2 O8 Tb2 82.55(12) . . . 3_665 ?
O1 Tb2 O8 Tb2 154.50(14) . . . 3_665 ?
N3 Tb2 O8 Tb2 -122.57(14) . . . 3_665 ?
Tb1 Tb2 O8 Tb2 117.13(15) . . . 3_665 ?
Tb1 Tb2 O8 Tb2 -32.16(9) 3_665 . . 3_665 ?
O5 Tb1 N1 C1 -16.2(4) . . . . ?
O4 Tb1 N1 C1 -91.8(4) . . . . ?
O8 Tb1 N1 C1 -151.2(3) . . . . ?
O3 Tb1 N1 C1 126.4(4) . . . . ?
O1 Tb1 N1 C1 -178.3(4) . . . . ?
O2 Tb1 N1 C1 17.1(5) 3_665 . . . ?
N5 Tb1 N1 C1 66.3(4) . . . . ?
Tb2 Tb1 N1 C1 170.9(3) . . . . ?
Tb2 Tb1 N1 C1 -151.2(3) 3_665 . . . ?
O5 Tb1 N1 C9 165.0(3) . . . . ?
O4 Tb1 N1 C9 89.4(3) . . . . ?
O8 Tb1 N1 C9 30.1(3) . . . . ?
O3 Tb1 N1 C9 -52.4(3) . . . . ?
O1 Tb1 N1 C9 2.9(3) . . . . ?
O2 Tb1 N1 C9 -161.7(3) 3_665 . . . ?
N5 Tb1 N1 C9 -112.5(3) . . . . ?
Tb2 Tb1 N1 C9 -7.9(3) . . . . ?
Tb2 Tb1 N1 C9 30.1(5) 3_665 . . . ?
O6 Tb2 N3 C16 97.0(4) . . . . ?
O8 Tb2 N3 C16 -116.8(4) 3_665 . . . ?
O7 Tb2 N3 C16 148.2(4) . . . . ?
O8 Tb2 N3 C16 -56.6(4) . . . . ?
O2 Tb2 N3 C16 -170.7(4) . . . . ?
O3 Tb2 N3 C16 -20.4(5) . . . . ?
O1 Tb2 N3 C16 14.3(4) . . . . ?
Tb1 Tb2 N3 C16 -22.8(4) . . . . ?
Tb2 Tb2 N3 C16 -85.7(4) 3_665 . . . ?
Tb1 Tb2 N3 C16 -140.9(4) 3_665 . . . ?
O6 Tb2 N3 C24 -80.1(3) . . . . ?
O8 Tb2 N3 C24 66.1(3) 3_665 . . . ?
O7 Tb2 N3 C24 -28.9(4) . . . . ?
O8 Tb2 N3 C24 126.3(3) . . . . ?
O2 Tb2 N3 C24 12.2(3) . . . . ?
O3 Tb2 N3 C24 162.5(3) . . . . ?
O1 Tb2 N3 C24 -162.8(3) . . . . ?
Tb1 Tb2 N3 C24 160.1(3) . . . . ?
Tb2 Tb2 N3 C24 97.2(3) 3_665 . . . ?
Tb1 Tb2 N3 C24 42.0(3) 3_665 . . . ?
O5 Tb1 N5 C31 17.9(4) . . . . ?
O4 Tb1 N5 C31 -12.8(6) . . . . ?
O8 Tb1 N5 C31 158.5(4) . . . . ?
O3 Tb1 N5 C31 -178.2(4) . . . . ?
O1 Tb1 N5 C31 -121.6(4) . . . . ?
O2 Tb1 N5 C31 101.6(4) 3_665 . . . ?
N1 Tb1 N5 C31 -61.5(4) . . . . ?
Tb2 Tb1 N5 C31 -166.5(4) . . . . ?
Tb2 Tb1 N5 C31 127.4(4) 3_665 . . . ?
O5 Tb1 N5 C39 -151.1(3) . . . . ?
O4 Tb1 N5 C39 178.2(3) . . . . ?
O8 Tb1 N5 C39 -10.5(4) . . . . ?
O3 Tb1 N5 C39 12.8(3) . . . . ?
O1 Tb1 N5 C39 69.4(3) . . . . ?
O2 Tb1 N5 C39 -67.4(3) 3_665 . . . ?
N1 Tb1 N5 C39 129.5(3) . . . . ?
Tb2 Tb1 N5 C39 24.5(3) . . . . ?
Tb2 Tb1 N5 C39 -41.6(3) 3_665 . . . ?
C9 N1 C1 C2 2.4(7) . . . . ?
Tb1 N1 C1 C2 -176.4(3) . . . . ?
N1 C1 C2 C3 -0.9(8) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C3 C4 C9 1.1(7) . . . . ?
C2 C3 C4 C5 -176.0(5) . . . . ?
C10 N2 C5 C6 -27.1(7) . . . . ?
C10 N2 C5 C4 154.2(5) . . . . ?
C9 C4 C5 C6 -1.4(6) . . . . ?
C3 C4 C5 C6 175.6(4) . . . . ?
C9 C4 C5 N2 177.4(4) . . . . ?
C3 C4 C5 N2 -5.6(7) . . . . ?
N2 C5 C6 C7 -177.4(5) . . . . ?
C4 C5 C6 C7 1.4(7) . . . . ?
C5 C6 C7 C8 1.5(8) . . . . ?
Tb1 O1 C8 C7 177.7(3) . . . . ?
Tb2 O1 C8 C7 -27.5(7) . . . . ?
Tb1 O1 C8 C9 -0.5(5) . . . . ?
Tb2 O1 C8 C9 154.3(3) . . . . ?
C6 C7 C8 O1 177.7(4) . . . . ?
C6 C7 C8 C9 -4.1(7) . . . . ?
C1 N1 C9 C4 -2.1(6) . . . . ?
Tb1 N1 C9 C4 176.8(3) . . . . ?
C1 N1 C9 C8 176.8(4) . . . . ?
Tb1 N1 C9 C8 -4.3(4) . . . . ?
C5 C4 C9 N1 177.5(4) . . . . ?
C3 C4 C9 N1 0.4(6) . . . . ?
C5 C4 C9 C8 -1.3(6) . . . . ?
C3 C4 C9 C8 -178.5(4) . . . . ?
O1 C8 C9 N1 3.4(6) . . . . ?
C7 C8 C9 N1 -175.0(4) . . . . ?
O1 C8 C9 C4 -177.7(4) . . . . ?
C7 C8 C9 C4 4.0(6) . . . . ?
C5 N2 C10 C11 179.5(5) . . . . ?
N2 C10 C11 C12 170.2(6) . . . . ?
N2 C10 C11 S1 -6.1(8) . . . . ?
C14 S1 C11 C12 -0.7(7) . . . . ?
C14 S1 C11 C10 176.1(7) . . . . ?
C10 C11 C12 C13 -173.3(8) . . . . ?
S1 C11 C12 C13 3.2(9) . . . . ?
C10 C11 C12 C15 9.8(12) . . . . ?
S1 C11 C12 C15 -173.7(6) . . . . ?
C11 C12 C13 C14 -4.6(13) . . . . ?
C15 C12 C13 C14 172.3(9) . . . . ?
C12 C13 C14 S1 4.1(14) . . . . ?
C11 S1 C14 C13 -2.0(11) . . . . ?
C24 N3 C16 C17 -1.0(7) . . . . ?
Tb2 N3 C16 C17 -178.0(4) . . . . ?
N3 C16 C17 C18 3.1(8) . . . . ?
C16 C17 C18 C19 -1.5(8) . . . . ?
C17 C18 C19 C20 179.0(5) . . . . ?
C17 C18 C19 C24 -1.9(7) . . . . ?
C25 N4 C20 C21 -35.4(7) . . . . ?
C25 N4 C20 C19 147.6(5) . . . . ?
C18 C19 C20 C21 -179.3(5) . . . . ?
C24 C19 C20 C21 1.6(7) . . . . ?
C18 C19 C20 N4 -2.1(7) . . . . ?
C24 C19 C20 N4 178.8(4) . . . . ?
N4 C20 C21 C22 177.6(5) . . . . ?
C19 C20 C21 C22 -5.5(7) . . . . ?
C20 C21 C22 C23 2.6(7) . . . . ?
Tb2 O2 C23 C22 -161.0(4) . . . . ?
Tb1 O2 C23 C22 62.6(5) 3_665 . . . ?
Tb2 O2 C23 C24 21.2(5) . . . . ?
Tb1 O2 C23 C24 -115.2(4) 3_665 . . . ?
C21 C22 C23 O2 -173.6(4) . . . . ?
C21 C22 C23 C24 4.2(7) . . . . ?
C16 N3 C24 C19 -2.7(7) . . . . ?
Tb2 N3 C24 C19 174.7(3) . . . . ?
C16 N3 C24 C23 175.6(4) . . . . ?
Tb2 N3 C24 C23 -7.1(5) . . . . ?
C18 C19 C24 N3 4.1(7) . . . . ?
C20 C19 C24 N3 -176.7(4) . . . . ?
C18 C19 C24 C23 -174.1(4) . . . . ?
C20 C19 C24 C23 5.1(7) . . . . ?
O2 C23 C24 N3 -8.3(6) . . . . ?
C22 C23 C24 N3 173.8(4) . . . . ?
O2 C23 C24 C19 170.0(4) . . . . ?
C22 C23 C24 C19 -7.9(7) . . . . ?
C20 N4 C25 C26 178.4(5) . . . . ?
N4 C25 C26 C27 174.5(5) . . . . ?
N4 C25 C26 S2 -2.2(8) . . . . ?
C29 S2 C26 C25 177.0(5) . . . . ?
C29 S2 C26 C27 -0.1(5) . . . . ?
C25 C26 C27 C28 -176.2(6) . . . . ?
S2 C26 C27 C28 0.7(6) . . . . ?
C25 C26 C27 C30 1.4(9) . . . . ?
S2 C26 C27 C30 178.3(6) . . . . ?
C30 C27 C28 C29 -178.6(7) . . . . ?
C26 C27 C28 C29 -1.3(9) . . . . ?
C27 C28 C29 S2 1.3(10) . . . . ?
C26 S2 C29 C28 -0.7(6) . . . . ?
C39 N5 C31 C32 -0.7(8) . . . . ?
Tb1 N5 C31 C32 -169.3(4) . . . . ?
N5 C31 C32 C33 1.5(8) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C32 C33 C34 C39 -1.7(8) . . . . ?
C32 C33 C34 C35 178.1(5) . . . . ?
C39 C34 C35 C36 1.6(8) . . . . ?
C33 C34 C35 C36 -178.1(5) . . . . ?
C39 C34 C35 N6 178.0(5) . . . . ?
C33 C34 C35 N6 -1.7(8) . . . . ?
C40' N6 C35 C36 -28.1(9) . . . . ?
C40 N6 C35 C36 44.0(12) . . . . ?
C40' N6 C35 C34 155.7(6) . . . . ?
C40 N6 C35 C34 -132.2(10) . . . . ?
C34 C35 C36 C37 -2.4(8) . . . . ?
N6 C35 C36 C37 -178.5(5) . . . . ?
C35 C36 C37 C38 0.5(8) . . . . ?
Tb1 O3 C38 C37 -161.9(4) . . . . ?
Tb2 O3 C38 C37 19.1(8) . . . . ?
Tb1 O3 C38 C39 17.7(5) . . . . ?
Tb2 O3 C38 C39 -161.3(3) . . . . ?
C36 C37 C38 O3 -178.3(5) . . . . ?
C36 C37 C38 C39 2.1(7) . . . . ?
C31 N5 C39 C34 -1.4(7) . . . . ?
Tb1 N5 C39 C34 168.6(4) . . . . ?
C31 N5 C39 C38 -179.7(4) . . . . ?
Tb1 N5 C39 C38 -9.7(5) . . . . ?
C33 C34 C39 N5 2.6(7) . . . . ?
C35 C34 C39 N5 -177.2(4) . . . . ?
C33 C34 C39 C38 -179.2(4) . . . . ?
C35 C34 C39 C38 1.0(7) . . . . ?
O3 C38 C39 N5 -4.2(6) . . . . ?
C37 C38 C39 N5 175.4(4) . . . . ?
O3 C38 C39 C34 177.5(4) . . . . ?
C37 C38 C39 C34 -2.9(7) . . . . ?
C40' N6 C40 C41 -63.4(17) . . . . ?
C35 N6 C40 C41 -176.6(15) . . . . ?
N6 C40 C41 C42 179(3) . . . . ?
N6 C40 C41 S3 1(3) . . . . ?
C44 S3 C41 C42 4(3) . . . . ?
C44 S3 C41 C40 -177(2) . . . . ?
C40 C41 C42 C43 177(3) . . . . ?
S3 C41 C42 C43 -4(3) . . . . ?
C40 C41 C42 C45 -3(5) . . . . ?
S3 C41 C42 C45 175(2) . . . . ?
C41 C42 C43 C44 3(3) . . . . ?
C45 C42 C43 C44 -177(3) . . . . ?
C41 S3 C44 C43 -2(2) . . . . ?
C42 C43 C44 S3 0(3) . . . . ?
C40 N6 C40' C41' 70.5(11) . . . . ?
C35 N6 C40' C41' 174.6(6) . . . . ?
N6 C40' C41' C42' -174.0(8) . . . . ?
N6 C40' C41' S3' 3.9(10) . . . . ?
C44' S3' C41' C42' 5.9(8) . . . . ?
C44' S3' C41' C40' -172.3(7) . . . . ?
C40' C41' C42' C43' 177.0(8) . . . . ?
S3' C41' C42' C43' -1.1(10) . . . . ?
C40' C41' C42' C45' -2.6(15) . . . . ?
S3' C41' C42' C45' 179.3(9) . . . . ?
C41' C42' C43' C44' -6.8(13) . . . . ?
C45' C42' C43' C44' 172.8(11) . . . . ?
C42' C43' C44' S3' 11.2(13) . . . . ?
C41' S3' C44' C43' -9.8(9) . . . . ?
Tb1 O4 C47 C48 -6.9(7) . . . . ?
Tb1 O4 C47 C46 175.0(3) . . . . ?
O4 C47 C48 C49 -2.5(8) . . . . ?
C46 C47 C48 C49 175.6(5) . . . . ?
Tb1 O5 C49 C48 1.7(7) . . . . ?
Tb1 O5 C49 C50 -179.1(3) . . . . ?
C47 C48 C49 O5 5.1(8) . . . . ?
C47 C48 C49 C50 -174.1(5) . . . . ?
Tb2 O6 C52 C53 -18.5(9) . . . . ?
Tb2 O6 C52 C51 161.7(5) . . . . ?
O6 C52 C53 C54 2.2(10) . . . . ?
C51 C52 C53 C54 -178.1(6) . . . . ?
Tb2 O7 C54 C53 3.1(8) . . . . ?
Tb2 O7 C54 C55 -178.2(4) . . . . ?
C52 C53 C54 O7 4.9(9) . . . . ?
C52 C53 C54 C55 -173.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.630
_refine_diff_density_min         -2.160
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480888'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H108 Dy4 N16 O16 S6'
_chemical_formula_weight         2848.56

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'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4701(18)
_cell_length_b                   14.820(2)
_cell_length_c                   31.502(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.786(2)
_cell_angle_gamma                90.00
_cell_volume                     5753.6(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    13475
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_T_max  0.7339
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            59378
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.02
_reflns_number_total             10122
_reflns_number_gt                8556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0979P)²+97.7952P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10122
_refine_ls_number_parameters     728
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2178
_refine_ls_wR_factor_gt          0.2103
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.78705(4) 1.02459(4) 0.431377(16) 0.03858(19) Uani 1 1 d . . .
Dy2 Dy 0.97034(4) 0.87360(4) 0.494085(16) 0.04013(19) Uani 1 1 d . . .
S1 S 0.3066(7) 0.5133(5) 0.33263(19) 0.125(2) Uani 1 1 d U . .
S2 S 1.2225(5) 1.2864(4) 0.22170(19) 0.1032(19) Uani 1 1 d U . .
S3 S 1.1690(6) 1.0141(6) 0.1820(2) 0.131(2) Uani 1 1 d DU . .
O1 O 0.7834(7) 0.8751(6) 0.4582(3) 0.047(2) Uani 1 1 d . . .
O2 O 0.9156(7) 1.1460(6) 0.4389(3) 0.046(2) Uani 1 1 d . . .
O3 O 0.9467(6) 0.9449(6) 0.4238(2) 0.0427(19) Uani 1 1 d . . .
O4 O 0.6711(7) 1.1354(7) 0.4005(3) 0.050(2) Uani 1 1 d . . .
O5 O 0.6718(6) 1.0542(6) 0.4812(2) 0.046(2) Uani 1 1 d . . .
O6 O 0.9408(9) 0.7227(8) 0.4926(5) 0.092(4) Uani 1 1 d . . .
O7 O 1.1124(8) 0.8024(7) 0.4679(3) 0.057(2) Uani 1 1 d . . .
O8 O 0.8935(6) 1.0175(6) 0.4985(2) 0.0399(18) Uani 1 1 d . . .
H8 H 0.8486 1.0210 0.5222 0.048 Uiso 1 1 calc R . .
N1 N 0.6249(9) 0.9323(8) 0.3975(3) 0.050(3) Uani 1 1 d . . .
N2 N 0.4634(10) 0.6344(9) 0.3858(4) 0.061(3) Uani 1 1 d . . .
N3 N 1.1317(8) 1.1357(8) 0.4425(3) 0.046(3) Uani 1 1 d . . .
N4 N 1.1020(10) 1.2371(8) 0.2948(3) 0.055(3) Uani 1 1 d . . .
N5 N 0.8211(8) 1.0151(8) 0.3549(3) 0.049(3) Uani 1 1 d . . .
N6 N 1.1077(10) 0.9765(9) 0.2682(4) 0.060(3) Uani 1 1 d . . .
C1 C 0.5424(11) 0.9623(12) 0.3683(5) 0.061(4) Uani 1 1 d . . .
H1 H 0.5393 1.0248 0.3615 0.073 Uiso 1 1 calc R . .
C2 C 0.4608(11) 0.9056(11) 0.3474(5) 0.059(4) Uani 1 1 d . . .
H2 H 0.4074 0.9290 0.3254 0.070 Uiso 1 1 calc R . .
C3 C 0.4581(12) 0.8157(11) 0.3588(4) 0.060(4) Uani 1 1 d . . .
H3 H 0.4021 0.7769 0.3456 0.072 Uiso 1 1 calc R . .
C4 C 0.5423(11) 0.7825(10) 0.3914(4) 0.052(3) Uani 1 1 d . . .
C5 C 0.5438(11) 0.6945(10) 0.4061(4) 0.053(3) Uani 1 1 d . . .
C6 C 0.6247(13) 0.6696(11) 0.4386(5) 0.064(4) Uani 1 1 d . . .
H6 H 0.6270 0.6092 0.4487 0.077 Uiso 1 1 calc R . .
C7 C 0.7036(12) 0.7301(10) 0.4570(5) 0.060(4) Uani 1 1 d . . .
H7 H 0.7559 0.7109 0.4804 0.072 Uiso 1 1 calc R . .
C8 C 0.7076(10) 0.8192(10) 0.4419(4) 0.050(3) Uani 1 1 d . . .
C9 C 0.6241(10) 0.8457(10) 0.4100(3) 0.047(3) Uani 1 1 d . . .
C10 C 0.4316(11) 0.5681(10) 0.4062(4) 0.052(3) Uani 1 1 d . . .
H10 H 0.4621 0.5600 0.4355 0.062 Uiso 1 1 calc R . .
C11 C 0.3533(15) 0.5065(11) 0.3873(5) 0.070(4) Uani 1 1 d . . .
C12 C 0.2982(17) 0.4392(12) 0.4065(6) 0.080(5) Uani 1 1 d . . .
C13 C 0.220(2) 0.3988(18) 0.3756(9) 0.123(8) Uani 1 1 d U . .
H13 H 0.1701 0.3552 0.3830 0.148 Uiso 1 1 calc R . .
C14 C 0.220(3) 0.426(2) 0.3340(11) 0.152(11) Uani 1 1 d U . .
H14 H 0.1769 0.3997 0.3096 0.182 Uiso 1 1 calc R . .
C15 C 0.3282(17) 0.4106(14) 0.4509(6) 0.089(5) Uani 1 1 d U . .
H15A H 0.4074 0.4099 0.4583 0.133 Uiso 1 1 calc R . .
H15B H 0.2997 0.3499 0.4545 0.133 Uiso 1 1 calc R . .
H15C H 0.2977 0.4527 0.4699 0.133 Uiso 1 1 calc R . .
C16 C 1.2381(10) 1.1173(11) 0.4418(5) 0.057(4) Uani 1 1 d . . .
H16 H 1.2801 1.0942 0.4672 0.069 Uiso 1 1 calc R . .
C17 C 1.2877(11) 1.1304(11) 0.4068(4) 0.058(4) Uani 1 1 d . . .
H17 H 1.3629 1.1174 0.4087 0.069 Uiso 1 1 calc R . .
C18 C 1.2305(11) 1.1627(11) 0.3676(5) 0.059(4) Uani 1 1 d . . .
H18 H 1.2645 1.1705 0.3429 0.070 Uiso 1 1 calc R . .
C19 C 1.1185(10) 1.1830(9) 0.3674(4) 0.049(3) Uani 1 1 d . . .
C20 C 1.0521(10) 1.2189(9) 0.3298(4) 0.050(3) Uani 1 1 d . . .
C21 C 0.9450(11) 1.2371(9) 0.3333(4) 0.050(3) Uani 1 1 d . . .
H21 H 0.9011 1.2658 0.3099 0.060 Uiso 1 1 calc R . .
C22 C 0.8981(10) 1.2156(9) 0.3693(4) 0.048(3) Uani 1 1 d . . .
H22 H 0.8233 1.2280 0.3693 0.057 Uiso 1 1 calc R . .
C23 C 0.9580(9) 1.1767(9) 0.4051(3) 0.040(3) Uani 1 1 d . . .
C24 C 1.0722(9) 1.1656(9) 0.4047(4) 0.044(3) Uani 1 1 d . . .
C25 C 1.0500(13) 1.2276(11) 0.2579(5) 0.062(4) Uani 1 1 d . . .
H25 H 0.9772 1.2070 0.2554 0.075 Uiso 1 1 calc R . .
C26 C 1.0947(16) 1.2464(13) 0.2179(5) 0.082(6) Uani 1 1 d . . .
C27 C 1.0399(16) 1.2303(12) 0.1746(5) 0.076(4) Uani 1 1 d U . .
C28 C 1.117(2) 1.2524(17) 0.1471(8) 0.114(7) Uani 1 1 d U . .
H28 H 1.1023 1.2453 0.1167 0.137 Uiso 1 1 calc R . .
C29 C 1.208(2) 1.2826(15) 0.1665(7) 0.098(6) Uani 1 1 d U . .
H29 H 1.2643 1.3017 0.1513 0.118 Uiso 1 1 calc R . .
C30 C 0.937(2) 1.1904(19) 0.1623(9) 0.131(9) Uani 1 1 d U . .
H30A H 0.8853 1.2166 0.1793 0.196 Uiso 1 1 calc R . .
H30B H 0.9425 1.1253 0.1674 0.196 Uiso 1 1 calc R . .
H30C H 0.9124 1.2018 0.1318 0.196 Uiso 1 1 calc R . .
C31 C 0.7583(10) 1.0464(10) 0.3204(4) 0.053(3) Uani 1 1 d . . .
H31 H 0.6883 1.0685 0.3234 0.063 Uiso 1 1 calc R . .
C32 C 0.7890(11) 1.0487(11) 0.2803(4) 0.060(4) Uani 1 1 d . . .
H32 H 0.7383 1.0666 0.2562 0.072 Uiso 1 1 calc R . .
C33 C 0.8927(12) 1.0251(11) 0.2749(4) 0.057(4) Uani 1 1 d . . .
H33 H 0.9164 1.0318 0.2478 0.069 Uiso 1 1 calc R . .
C34 C 0.9627(11) 0.9911(10) 0.3105(4) 0.049(3) Uani 1 1 d . . .
C35 C 1.0735(11) 0.9657(10) 0.3085(4) 0.055(3) Uani 1 1 d . . .
C36 C 1.1360(11) 0.9367(11) 0.3452(4) 0.056(3) Uani 1 1 d . . .
H36 H 1.2097 0.9218 0.3442 0.067 Uiso 1 1 calc R . .
C37 C 1.0953(10) 0.9279(10) 0.3852(4) 0.050(3) Uani 1 1 d . . .
H37 H 1.1408 0.9049 0.4098 0.061 Uiso 1 1 calc R . .
C38 C 0.9913(10) 0.9526(9) 0.3878(4) 0.046(3) Uani 1 1 d . . .
C39 C 0.9240(10) 0.9860(9) 0.3503(4) 0.046(3) Uani 1 1 d . . .
C40 C 1.1884(19) 0.9352(17) 0.2596(7) 0.101(6) Uani 1 1 d U . .
H40 H 1.2213 0.8934 0.2804 0.122 Uiso 1 1 calc R . .
C41 C 1.2372(15) 0.9442(14) 0.2210(5) 0.100(6) Uani 1 1 d DU . .
C42 C 1.322(2) 0.906(2) 0.2063(8) 0.150(12) Uani 1 1 d D . .
C43 C 1.340(2) 0.9491(18) 0.1645(10) 0.144(10) Uani 1 1 d DU . .
H43 H 1.3958 0.9296 0.1493 0.173 Uiso 1 1 calc R . .
C44 C 1.2729(16) 1.0164(16) 0.1500(7) 0.114(7) Uani 1 1 d DU . .
H44 H 1.2800 1.0569 0.1272 0.137 Uiso 1 1 calc R . .
C45 C 1.384(3) 0.826(2) 0.2265(10) 0.154(11) Uani 1 1 d DU . .
H45A H 1.3512 0.8048 0.2510 0.231 Uiso 1 1 d R . .
H45B H 1.4601 0.8421 0.2363 0.231 Uiso 1 1 d R . .
H45C H 1.3813 0.7771 0.2052 0.231 Uiso 1 1 d R . .
C46 C 0.5448(13) 1.2496(11) 0.3803(5) 0.064(4) Uani 1 1 d . . .
H46A H 0.6007 1.2849 0.3690 0.095 Uiso 1 1 calc R . .
H46B H 0.4976 1.2902 0.3936 0.095 Uiso 1 1 calc R . .
H46C H 0.5015 1.2165 0.3567 0.095 Uiso 1 1 calc R . .
C47 C 0.5970(11) 1.1850(9) 0.4127(4) 0.053(3) Uani 1 1 d . . .
C48 C 0.5632(11) 1.1777(10) 0.4539(5) 0.056(3) Uani 1 1 d . . .
H48 H 0.5108 1.2196 0.4607 0.067 Uiso 1 1 calc R . .
C49 C 0.6016(10) 1.1137(10) 0.4846(4) 0.048(3) Uani 1 1 d . . .
C50 C 0.5508(12) 1.1113(12) 0.5251(5) 0.064(4) Uani 1 1 d . . .
H50A H 0.5152 1.0529 0.5273 0.096 Uiso 1 1 calc R . .
H50B H 0.4971 1.1597 0.5243 0.096 Uiso 1 1 calc R . .
H50C H 0.6073 1.1196 0.5501 0.096 Uiso 1 1 calc R . .
C51 C 0.912(2) 0.5677(18) 0.4664(13) 0.186(18) Uani 1 1 d . . .
H51A H 0.9023 0.5455 0.4949 0.279 Uiso 1 1 calc R . .
H51B H 0.9532 0.5232 0.4524 0.279 Uiso 1 1 calc R . .
H51C H 0.8409 0.5771 0.4489 0.279 Uiso 1 1 calc R . .
C52 C 0.9754(18) 0.6587(16) 0.4712(10) 0.121(9) Uani 1 1 d . . .
C53 C 1.076(2) 0.6561(16) 0.4536(7) 0.101(7) Uani 1 1 d . . .
H53 H 1.0963 0.6033 0.4397 0.121 Uiso 1 1 calc R . .
C54 C 1.1411(15) 0.7297(13) 0.4573(8) 0.095(7) Uani 1 1 d . . .
C55 C 1.2489(14) 0.7183(16) 0.4412(8) 0.108(8) Uani 1 1 d . . .
H55A H 1.2649 0.7728 0.4257 0.163 Uiso 1 1 calc R . .
H55B H 1.2450 0.6663 0.4219 0.163 Uiso 1 1 calc R . .
H55C H 1.3064 0.7085 0.4657 0.163 Uiso 1 1 calc R . .
N7 N 0.3734(19) 0.9358(15) 0.0347(7) 0.123(7) Uani 1 1 d U . .
C56 C 0.298(2) 0.8970(16) 0.0456(8) 0.102(6) Uani 1 1 d U . .
C57 C 0.2084(18) 0.8505(15) 0.0575(8) 0.101(6) Uani 1 1 d U . .
H57A H 0.2036 0.8631 0.0877 0.152 Uiso 1 1 calc R . .
H57B H 0.2177 0.7855 0.0536 0.152 Uiso 1 1 calc R . .
H57C H 0.1417 0.8706 0.0394 0.152 Uiso 1 1 calc R . .
N8 N 0.435(3) 0.111(3) 0.2887(13) 0.208(15) Uani 1 1 d U . .
C58 C 0.462(4) 0.150(3) 0.2137(14) 0.210(18) Uani 1 1 d U . .
H58A H 0.4363 0.2126 0.2128 0.315 Uiso 1 1 d R . .
H58B H 0.4205 0.1161 0.1898 0.315 Uiso 1 1 d R . .
H58C H 0.5390 0.1485 0.2112 0.315 Uiso 1 1 d R . .
C59 C 0.441(2) 0.1085(16) 0.2577(8) 0.098(6) 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
Dy1 O4 2.303(9) . ?
Dy1 O8 2.319(7) . ?
Dy1 O5 2.325(7) . ?
Dy1 O3 2.358(8) . ?
Dy1 O1 2.373(9) . ?
Dy1 O2 2.397(9) . ?
Dy1 N5 2.512(10) . ?
Dy1 N1 2.538(11) . ?
Dy1 Dy2 3.5713(9) . ?
Dy1 Dy2 3.8436(8) 3_776 ?
Dy2 O6 2.266(12) . ?
Dy2 O7 2.320(9) . ?
Dy2 O8 2.329(8) 3_776 ?
Dy2 O8 2.351(8) . ?
Dy2 O2 2.377(8) 3_776 ?
Dy2 O3 2.429(8) . ?
Dy2 O1 2.431(9) . ?
Dy2 N3 2.532(9) 3_776 ?
Dy2 Dy2 3.8260(13) 3_776 ?
Dy2 Dy1 3.8435(8) 3_776 ?
S1 C14 1.69(3) . ?
S1 C11 1.734(17) . ?
S2 C26 1.69(2) . ?
S2 C29 1.72(2) . ?
S3 C41 1.729(10) . ?
S3 C44 1.759(10) . ?
O1 C8 1.302(15) . ?
O2 C23 1.338(13) . ?
O2 Dy2 2.377(8) 3_776 ?
O3 C38 1.343(13) . ?
O4 C47 1.284(16) . ?
O5 C49 1.260(15) . ?
O6 C52 1.28(3) . ?
O7 C54 1.20(2) . ?
O8 Dy2 2.329(8) 3_776 ?
O8 H8 1.0000 . ?
N1 C9 1.343(18) . ?
N1 C1 1.346(17) . ?
N2 C10 1.270(18) . ?
N2 C5 1.418(18) . ?
N3 C16 1.357(17) . ?
N3 C24 1.375(16) . ?
N3 Dy2 2.532(9) 3_776 ?
N4 C25 1.248(19) . ?
N4 C20 1.373(16) . ?
N5 C31 1.325(16) . ?
N5 C39 1.382(16) . ?
N6 C40 1.24(2) . ?
N6 C35 1.407(16) . ?
C1 C2 1.40(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.44(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(2) . ?
C4 C9 1.44(2) . ?
C5 C6 1.37(2) . ?
C6 C7 1.39(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.41(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(18) . ?
C10 C11 1.40(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.40(2) . ?
C12 C13 1.40(3) . ?
C12 C15 1.46(2) . ?
C13 C14 1.37(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.361(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.410(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.428(18) . ?
C18 H18 0.9500 . ?
C19 C24 1.410(15) . ?
C19 C20 1.440(18) . ?
C20 C21 1.384(18) . ?
C21 C22 1.390(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.435(16) . ?
C25 C26 1.480(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.45(3) . ?
C27 C30 1.41(3) . ?
C27 C28 1.43(3) . ?
C28 C29 1.29(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.375(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.37(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(19) . ?
C33 H33 0.9500 . ?
C34 C39 1.413(16) . ?
C34 C35 1.443(19) . ?
C35 C36 1.36(2) . ?
C36 C37 1.436(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.429(18) . ?
C40 C41 1.45(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.341(10) . ?
C42 C45 1.507(10) . ?
C42 C43 1.51(3) . ?
C43 C44 1.333(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.48(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.43(2) . ?
C48 C49 1.39(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.510(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.56(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.45(3) . ?
C53 C54 1.35(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.52(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N7 C56 1.20(3) . ?
C56 C57 1.41(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N8 C59 0.99(4) . ?
C58 C59 1.57(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 O8 130.7(3) . . ?
O4 Dy1 O5 74.8(3) . . ?
O8 Dy1 O5 73.8(3) . . ?
O4 Dy1 O3 143.1(3) . . ?
O8 Dy1 O3 72.2(3) . . ?
O5 Dy1 O3 141.3(3) . . ?
O4 Dy1 O1 140.4(3) . . ?
O8 Dy1 O1 70.9(3) . . ?
O5 Dy1 O1 83.6(3) . . ?
O3 Dy1 O1 68.3(3) . . ?
O4 Dy1 O2 82.7(3) . . ?
O8 Dy1 O2 70.3(3) . . ?
O5 Dy1 O2 105.4(3) . . ?
O3 Dy1 O2 79.9(3) . . ?
O1 Dy1 O2 135.6(3) . . ?
O4 Dy1 N5 79.8(3) . . ?
O8 Dy1 N5 135.5(3) . . ?
O5 Dy1 N5 150.4(3) . . ?
O3 Dy1 N5 66.8(3) . . ?
O1 Dy1 N5 107.7(3) . . ?
O2 Dy1 N5 85.9(3) . . ?
O4 Dy1 N1 78.3(4) . . ?
O8 Dy1 N1 131.9(3) . . ?
O5 Dy1 N1 81.4(3) . . ?
O3 Dy1 N1 108.5(3) . . ?
O1 Dy1 N1 65.8(3) . . ?
O2 Dy1 N1 157.5(3) . . ?
N5 Dy1 N1 78.8(3) . . ?
O4 Dy1 Dy2 171.1(2) . . ?
O8 Dy1 Dy2 40.4(2) . . ?
O5 Dy1 Dy2 98.9(2) . . ?
O3 Dy1 Dy2 42.53(18) . . ?
O1 Dy1 Dy2 42.6(2) . . ?
O2 Dy1 Dy2 93.1(2) . . ?
N5 Dy1 Dy2 107.9(2) . . ?
N1 Dy1 Dy2 107.3(3) . . ?
O4 Dy1 Dy2 111.3(2) . 3_776 ?
O8 Dy1 Dy2 34.29(19) . 3_776 ?
O5 Dy1 Dy2 91.4(2) . 3_776 ?
O3 Dy1 Dy2 70.2(2) . 3_776 ?
O1 Dy1 Dy2 101.8(2) . 3_776 ?
O2 Dy1 Dy2 36.2(2) . 3_776 ?
N5 Dy1 Dy2 112.0(2) . 3_776 ?
N1 Dy1 Dy2 166.2(2) . 3_776 ?
Dy2 Dy1 Dy2 62.00(2) . 3_776 ?
O6 Dy2 O7 71.0(4) . . ?
O6 Dy2 O8 143.1(4) . 3_776 ?
O7 Dy2 O8 76.5(3) . 3_776 ?
O6 Dy2 O8 146.1(3) . . ?
O7 Dy2 O8 140.7(3) . . ?
O8 Dy2 O8 70.3(3) 3_776 . ?
O6 Dy2 O2 88.4(4) . 3_776 ?
O7 Dy2 O2 82.8(3) . 3_776 ?
O8 Dy2 O2 70.5(3) 3_776 3_776 ?
O8 Dy2 O2 104.7(3) . 3_776 ?
O6 Dy2 O3 114.4(5) . . ?
O7 Dy2 O3 82.3(3) . . ?
O8 Dy2 O3 77.1(3) 3_776 . ?
O8 Dy2 O3 70.4(3) . . ?
O2 Dy2 O3 146.7(3) 3_776 . ?
O6 Dy2 O1 81.8(4) . . ?
O7 Dy2 O1 124.7(3) . . ?
O8 Dy2 O1 132.3(3) 3_776 . ?
O8 Dy2 O1 69.4(3) . . ?
O2 Dy2 O1 144.7(3) 3_776 . ?
O3 Dy2 O1 66.3(3) . . ?
O6 Dy2 N3 82.1(5) . 3_776 ?
O7 Dy2 N3 139.4(3) . 3_776 ?
O8 Dy2 N3 113.9(3) 3_776 3_776 ?
O8 Dy2 N3 75.2(3) . 3_776 ?
O2 Dy2 N3 66.2(3) 3_776 3_776 ?
O3 Dy2 N3 137.5(3) . 3_776 ?
O1 Dy2 N3 78.8(3) . 3_776 ?
O6 Dy2 Dy1 121.2(4) . . ?
O7 Dy2 Dy1 123.2(2) . . ?
O8 Dy2 Dy1 91.0(2) 3_776 . ?
O8 Dy2 Dy1 39.80(18) . . ?
O2 Dy2 Dy1 144.4(2) 3_776 . ?
O3 Dy2 Dy1 41.01(18) . . ?
O1 Dy2 Dy1 41.4(2) . . ?
N3 Dy2 Dy1 96.6(2) 3_776 . ?
O6 Dy2 Dy2 175.5(4) . 3_776 ?
O7 Dy2 Dy2 109.5(3) . 3_776 ?
O8 Dy2 Dy2 35.3(2) 3_776 3_776 ?
O8 Dy2 Dy2 34.96(18) . 3_776 ?
O2 Dy2 Dy2 87.3(2) 3_776 3_776 ?
O3 Dy2 Dy2 70.0(2) . 3_776 ?
O1 Dy2 Dy2 101.2(2) . 3_776 ?
N3 Dy2 Dy2 95.1(3) 3_776 3_776 ?
Dy1 Dy2 Dy2 62.498(19) . 3_776 ?
O6 Dy2 Dy1 120.7(4) . 3_776 ?
O7 Dy2 Dy1 79.8(2) . 3_776 ?
O8 Dy2 Dy1 34.14(19) 3_776 3_776 ?
O8 Dy2 Dy1 84.15(19) . 3_776 ?
O2 Dy2 Dy1 36.6(2) 3_776 3_776 ?
O3 Dy2 Dy1 111.1(2) . 3_776 ?
O1 Dy2 Dy1 152.9(2) . 3_776 ?
N3 Dy2 Dy1 89.0(2) 3_776 3_776 ?
Dy1 Dy2 Dy1 118.00(2) . 3_776 ?
Dy2 Dy2 Dy1 55.504(16) 3_776 3_776 ?
C14 S1 C11 92.7(13) . . ?
C26 S2 C29 88.0(10) . . ?
C41 S3 C44 95.4(10) . . ?
C8 O1 Dy1 120.4(9) . . ?
C8 O1 Dy2 139.8(9) . . ?
Dy1 O1 Dy2 96.0(3) . . ?
C23 O2 Dy2 119.5(7) . 3_776 ?
C23 O2 Dy1 121.1(7) . . ?
Dy2 O2 Dy1 107.2(3) 3_776 . ?
C38 O3 Dy1 120.5(7) . . ?
C38 O3 Dy2 143.1(8) . . ?
Dy1 O3 Dy2 96.5(2) . . ?
C47 O4 Dy1 135.7(8) . . ?
C49 O5 Dy1 134.3(8) . . ?
C52 O6 Dy2 132.7(15) . . ?
C54 O7 Dy2 141.7(12) . . ?
Dy1 O8 Dy2 111.6(3) . 3_776 ?
Dy1 O8 Dy2 99.8(3) . . ?
Dy2 O8 Dy2 109.7(3) 3_776 . ?
Dy1 O8 H8 111.7 . . ?
Dy2 O8 H8 111.7 3_776 . ?
Dy2 O8 H8 111.7 . . ?
C9 N1 C1 118.5(12) . . ?
C9 N1 Dy1 115.7(8) . . ?
C1 N1 Dy1 125.9(10) . . ?
C10 N2 C5 120.7(12) . . ?
C16 N3 C24 116.8(10) . . ?
C16 N3 Dy2 127.6(8) . 3_776 ?
C24 N3 Dy2 115.5(7) . 3_776 ?
C25 N4 C20 119.3(13) . . ?
C31 N5 C39 117.7(10) . . ?
C31 N5 Dy1 127.1(8) . . ?
C39 N5 Dy1 114.5(7) . . ?
C40 N6 C35 120.6(16) . . ?
N1 C1 C2 123.1(15) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 120.0(13) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.1(14) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 122.2(13) . . ?
C5 C4 C9 120.3(12) . . ?
C3 C4 C9 117.5(13) . . ?
C6 C5 C4 118.2(13) . . ?
C6 C5 N2 123.8(14) . . ?
C4 C5 N2 117.9(13) . . ?
C5 C6 C7 122.1(15) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 121.5(14) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
O1 C8 C9 121.7(14) . . ?
O1 C8 C7 121.6(13) . . ?
C9 C8 C7 116.7(12) . . ?
N1 C9 C8 116.3(13) . . ?
N1 C9 C4 122.6(12) . . ?
C8 C9 C4 121.1(13) . . ?
N2 C10 C11 122.7(13) . . ?
N2 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 129.6(15) . . ?
C12 C11 S1 111.0(12) . . ?
C10 C11 S1 119.3(12) . . ?
C11 C12 C13 109.8(18) . . ?
C11 C12 C15 123.5(16) . . ?
C13 C12 C15 126.4(19) . . ?
C14 C13 C12 116(3) . . ?
C14 C13 H13 122.0 . . ?
C12 C13 H13 122.0 . . ?
C13 C14 S1 110(2) . . ?
C13 C14 H14 125.0 . . ?
S1 C14 H14 125.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 123.4(12) . . ?
N3 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 121.7(12) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 116.1(11) . . ?
C17 C18 H18 122.0 . . ?
C19 C18 H18 122.0 . . ?
C24 C19 C18 118.8(12) . . ?
C24 C19 C20 119.8(11) . . ?
C18 C19 C20 121.3(11) . . ?
N4 C20 C21 126.0(12) . . ?
N4 C20 C19 117.4(11) . . ?
C21 C20 C19 116.5(11) . . ?
C20 C21 C22 123.6(12) . . ?
C20 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C23 C22 C21 121.3(12) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
O2 C23 C22 124.1(10) . . ?
O2 C23 C24 118.7(10) . . ?
C22 C23 C24 117.1(10) . . ?
N3 C24 C19 123.0(11) . . ?
N3 C24 C23 115.8(10) . . ?
C19 C24 C23 121.2(11) . . ?
N4 C25 C26 124.1(16) . . ?
N4 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C27 C26 C25 125.9(18) . . ?
C27 C26 S2 115.4(12) . . ?
C25 C26 S2 118.7(14) . . ?
C30 C27 C28 127(2) . . ?
C30 C27 C26 127.2(18) . . ?
C28 C27 C26 105.6(19) . . ?
C29 C28 C27 115(2) . . ?
C29 C28 H28 122.6 . . ?
C27 C28 H28 122.6 . . ?
C28 C29 S2 116.2(18) . . ?
C28 C29 H29 121.9 . . ?
S2 C29 H29 121.9 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 123.4(12) . . ?
N5 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C33 C32 C31 120.4(13) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 118.4(12) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C33 C34 C39 118.1(12) . . ?
C33 C34 C35 122.8(11) . . ?
C39 C34 C35 118.9(12) . . ?
C36 C35 N6 126.0(13) . . ?
C36 C35 C34 118.3(11) . . ?
N6 C35 C34 115.7(12) . . ?
C35 C36 C37 122.8(12) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C38 C37 C36 119.7(12) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
O3 C38 C37 123.2(11) . . ?
O3 C38 C39 117.5(11) . . ?
C37 C38 C39 119.2(11) . . ?
N5 C39 C34 121.7(12) . . ?
N5 C39 C38 117.2(10) . . ?
C34 C39 C38 121.0(11) . . ?
N6 C40 C41 127(2) . . ?
N6 C40 H40 116.6 . . ?
C41 C40 H40 116.6 . . ?
C42 C41 C40 134.8(17) . . ?
C42 C41 S3 109.6(16) . . ?
C40 C41 S3 115.4(14) . . ?
C41 C42 C45 125(2) . . ?
C41 C42 C43 110(2) . . ?
C45 C42 C43 124.5(19) . . ?
C44 C43 C42 117(2) . . ?
C44 C43 H43 121.7 . . ?
C42 C43 H43 121.7 . . ?
C43 C44 S3 105.4(19) . . ?
C43 C44 H44 127.3 . . ?
S3 C44 H44 127.3 . . ?
C42 C45 H45A 109.1 . . ?
C42 C45 H45B 110.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 108.9 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 C48 123.6(13) . . ?
O4 C47 C46 115.2(13) . . ?
C48 C47 C46 121.2(13) . . ?
C49 C48 C47 124.6(12) . . ?
C49 C48 H48 117.7 . . ?
C47 C48 H48 117.7 . . ?
O5 C49 C48 126.2(11) . . ?
O5 C49 C50 116.2(13) . . ?
C48 C49 C50 117.5(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 C53 127(2) . . ?
O6 C52 C51 119(2) . . ?
C53 C52 C51 113(2) . . ?
C54 C53 C52 119(2) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
O7 C54 C53 123(2) . . ?
O7 C54 C55 120.7(18) . . ?
C53 C54 C55 115.6(18) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N7 C56 C57 179(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 H58A 107.5 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 111.0 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N8 C59 C58 154(4) . . ?

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
O4 Dy1 Dy2 O6 134.5(14) . . . . ?
O8 Dy1 Dy2 O6 142.1(5) . . . . ?
O5 Dy1 Dy2 O6 90.3(5) . . . . ?
O3 Dy1 Dy2 O6 -92.2(5) . . . . ?
O1 Dy1 Dy2 O6 20.0(5) . . . . ?
O2 Dy1 Dy2 O6 -163.6(5) . . . . ?
N5 Dy1 Dy2 O6 -76.9(5) . . . . ?
N1 Dy1 Dy2 O6 6.6(5) . . . . ?
Dy2 Dy1 Dy2 O6 177.1(4) 3_776 . . . ?
O4 Dy1 Dy2 O7 -138.9(14) . . . . ?
O8 Dy1 Dy2 O7 -131.3(4) . . . . ?
O5 Dy1 Dy2 O7 177.0(4) . . . . ?
O3 Dy1 Dy2 O7 -5.6(4) . . . . ?
O1 Dy1 Dy2 O7 106.6(4) . . . . ?
O2 Dy1 Dy2 O7 -77.0(4) . . . . ?
N5 Dy1 Dy2 O7 9.7(4) . . . . ?
N1 Dy1 Dy2 O7 93.2(4) . . . . ?
Dy2 Dy1 Dy2 O7 -96.2(3) 3_776 . . . ?
O4 Dy1 Dy2 O8 -64.4(13) . . . 3_776 ?
O8 Dy1 Dy2 O8 -56.8(4) . . . 3_776 ?
O5 Dy1 Dy2 O8 -108.6(3) . . . 3_776 ?
O3 Dy1 Dy2 O8 68.8(4) . . . 3_776 ?
O1 Dy1 Dy2 O8 -178.9(3) . . . 3_776 ?
O2 Dy1 Dy2 O8 -2.5(3) . . . 3_776 ?
N5 Dy1 Dy2 O8 84.1(3) . . . 3_776 ?
N1 Dy1 Dy2 O8 167.7(3) . . . 3_776 ?
Dy2 Dy1 Dy2 O8 -21.79(17) 3_776 . . 3_776 ?
O4 Dy1 Dy2 O8 -7.6(14) . . . . ?
O5 Dy1 Dy2 O8 -51.7(4) . . . . ?
O3 Dy1 Dy2 O8 125.7(4) . . . . ?
O1 Dy1 Dy2 O8 -122.1(4) . . . . ?
O2 Dy1 Dy2 O8 54.3(3) . . . . ?
N5 Dy1 Dy2 O8 141.0(4) . . . . ?
N1 Dy1 Dy2 O8 -135.5(4) . . . . ?
Dy2 Dy1 Dy2 O8 35.1(3) 3_776 . . . ?
O4 Dy1 Dy2 O2 -7.8(14) . . . 3_776 ?
O8 Dy1 Dy2 O2 -0.2(4) . . . 3_776 ?
O5 Dy1 Dy2 O2 -51.9(4) . . . 3_776 ?
O3 Dy1 Dy2 O2 125.5(4) . . . 3_776 ?
O1 Dy1 Dy2 O2 -122.3(4) . . . 3_776 ?
O2 Dy1 Dy2 O2 54.2(5) . . . 3_776 ?
N5 Dy1 Dy2 O2 140.8(4) . . . 3_776 ?
N1 Dy1 Dy2 O2 -135.6(4) . . . 3_776 ?
Dy2 Dy1 Dy2 O2 34.9(3) 3_776 . . 3_776 ?
O4 Dy1 Dy2 O3 -133.3(14) . . . . ?
O8 Dy1 Dy2 O3 -125.7(4) . . . . ?
O5 Dy1 Dy2 O3 -177.4(4) . . . . ?
O1 Dy1 Dy2 O3 112.2(4) . . . . ?
O2 Dy1 Dy2 O3 -71.3(4) . . . . ?
N5 Dy1 Dy2 O3 15.3(4) . . . . ?
N1 Dy1 Dy2 O3 98.9(4) . . . . ?
Dy2 Dy1 Dy2 O3 -90.6(3) 3_776 . . . ?
O4 Dy1 Dy2 O1 114.5(14) . . . . ?
O8 Dy1 Dy2 O1 122.1(4) . . . . ?
O5 Dy1 Dy2 O1 70.3(4) . . . . ?
O3 Dy1 Dy2 O1 -112.2(4) . . . . ?
O2 Dy1 Dy2 O1 176.4(3) . . . . ?
N5 Dy1 Dy2 O1 -96.9(4) . . . . ?
N1 Dy1 Dy2 O1 -13.4(4) . . . . ?
Dy2 Dy1 Dy2 O1 157.1(3) 3_776 . . . ?
O4 Dy1 Dy2 N3 49.7(14) . . . 3_776 ?
O8 Dy1 Dy2 N3 57.3(4) . . . 3_776 ?
O5 Dy1 Dy2 N3 5.6(3) . . . 3_776 ?
O3 Dy1 Dy2 N3 -177.0(4) . . . 3_776 ?
O1 Dy1 Dy2 N3 -64.8(4) . . . 3_776 ?
O2 Dy1 Dy2 N3 111.7(3) . . . 3_776 ?
N5 Dy1 Dy2 N3 -161.7(4) . . . 3_776 ?
N1 Dy1 Dy2 N3 -78.1(3) . . . 3_776 ?
Dy2 Dy1 Dy2 N3 92.4(3) 3_776 . . 3_776 ?
O4 Dy1 Dy2 Dy2 -42.6(13) . . . 3_776 ?
O8 Dy1 Dy2 Dy2 -35.1(3) . . . 3_776 ?
O5 Dy1 Dy2 Dy2 -86.8(2) . . . 3_776 ?
O3 Dy1 Dy2 Dy2 90.6(3) . . . 3_776 ?
O1 Dy1 Dy2 Dy2 -157.1(3) . . . 3_776 ?
O2 Dy1 Dy2 Dy2 19.3(2) . . . 3_776 ?
N5 Dy1 Dy2 Dy2 105.9(3) . . . 3_776 ?
N1 Dy1 Dy2 Dy2 -170.5(2) . . . 3_776 ?
O4 Dy1 Dy2 Dy1 -42.6(13) . . . 3_776 ?
O8 Dy1 Dy2 Dy1 -35.1(3) . . . 3_776 ?
O5 Dy1 Dy2 Dy1 -86.8(2) . . . 3_776 ?
O3 Dy1 Dy2 Dy1 90.6(3) . . . 3_776 ?
O1 Dy1 Dy2 Dy1 -157.1(3) . . . 3_776 ?
O2 Dy1 Dy2 Dy1 19.3(2) . . . 3_776 ?
N5 Dy1 Dy2 Dy1 105.9(3) . . . 3_776 ?
N1 Dy1 Dy2 Dy1 -170.5(2) . . . 3_776 ?
Dy2 Dy1 Dy2 Dy1 0.0 3_776 . . 3_776 ?
O4 Dy1 O1 C8 30.5(10) . . . . ?
O8 Dy1 O1 C8 162.1(8) . . . . ?
O5 Dy1 O1 C8 87.1(8) . . . . ?
O3 Dy1 O1 C8 -120.0(8) . . . . ?
O2 Dy1 O1 C8 -167.4(7) . . . . ?
N5 Dy1 O1 C8 -64.8(8) . . . . ?
N1 Dy1 O1 C8 3.7(7) . . . . ?
Dy2 Dy1 O1 C8 -162.3(9) . . . . ?
Dy2 Dy1 O1 C8 177.2(7) 3_776 . . . ?
O4 Dy1 O1 Dy2 -167.2(3) . . . . ?
O8 Dy1 O1 Dy2 -35.6(2) . . . . ?
O5 Dy1 O1 Dy2 -110.6(3) . . . . ?
O3 Dy1 O1 Dy2 42.3(3) . . . . ?
O2 Dy1 O1 Dy2 -5.1(5) . . . . ?
N5 Dy1 O1 Dy2 97.5(3) . . . . ?
N1 Dy1 O1 Dy2 166.0(4) . . . . ?
Dy2 Dy1 O1 Dy2 -20.5(2) 3_776 . . . ?
O6 Dy2 O1 C8 -6.8(11) . . . . ?
O7 Dy2 O1 C8 53.2(11) . . . . ?
O8 Dy2 O1 C8 157.5(10) 3_776 . . . ?
O8 Dy2 O1 C8 -168.6(11) . . . . ?
O2 Dy2 O1 C8 -82.2(12) 3_776 . . . ?
O3 Dy2 O1 C8 114.4(11) . . . . ?
N3 Dy2 O1 C8 -90.3(11) 3_776 . . . ?
Dy1 Dy2 O1 C8 156.0(12) . . . . ?
Dy2 Dy2 O1 C8 176.6(10) 3_776 . . . ?
Dy1 Dy2 O1 C8 -155.2(8) 3_776 . . . ?
O6 Dy2 O1 Dy1 -162.8(5) . . . . ?
O7 Dy2 O1 Dy1 -102.8(4) . . . . ?
O8 Dy2 O1 Dy1 1.5(4) 3_776 . . . ?
O8 Dy2 O1 Dy1 35.4(2) . . . . ?
O2 Dy2 O1 Dy1 121.8(5) 3_776 . . . ?
O3 Dy2 O1 Dy1 -41.6(3) . . . . ?
N3 Dy2 O1 Dy1 113.7(4) 3_776 . . . ?
Dy2 Dy2 O1 Dy1 20.6(2) 3_776 . . . ?
Dy1 Dy2 O1 Dy1 48.8(5) 3_776 . . . ?
O4 Dy1 O2 C23 -75.4(8) . . . . ?
O8 Dy1 O2 C23 146.6(9) . . . . ?
O5 Dy1 O2 C23 -147.4(8) . . . . ?
O3 Dy1 O2 C23 72.0(8) . . . . ?
O1 Dy1 O2 C23 116.0(8) . . . . ?
N5 Dy1 O2 C23 4.8(9) . . . . ?
N1 Dy1 O2 C23 -42.3(13) . . . . ?
Dy2 Dy1 O2 C23 112.6(8) . . . . ?
Dy2 Dy1 O2 C23 142.1(10) 3_776 . . . ?
O4 Dy1 O2 Dy2 142.5(4) . . . 3_776 ?
O8 Dy1 O2 Dy2 4.5(3) . . . 3_776 ?
O5 Dy1 O2 Dy2 70.5(4) . . . 3_776 ?
O3 Dy1 O2 Dy2 -70.2(3) . . . 3_776 ?
O1 Dy1 O2 Dy2 -26.1(5) . . . 3_776 ?
N5 Dy1 O2 Dy2 -137.3(4) . . . 3_776 ?
N1 Dy1 O2 Dy2 175.5(7) . . . 3_776 ?
Dy2 Dy1 O2 Dy2 -29.6(3) . . . 3_776 ?
O4 Dy1 O3 C38 -9.9(11) . . . . ?
O8 Dy1 O3 C38 -145.4(9) . . . . ?
O5 Dy1 O3 C38 -174.9(8) . . . . ?
O1 Dy1 O3 C38 138.6(9) . . . . ?
O2 Dy1 O3 C38 -73.0(9) . . . . ?
N5 Dy1 O3 C38 16.9(8) . . . . ?
N1 Dy1 O3 C38 85.4(9) . . . . ?
Dy2 Dy1 O3 C38 -179.0(10) . . . . ?
Dy2 Dy1 O3 C38 -109.2(9) 3_776 . . . ?
O4 Dy1 O3 Dy2 169.1(4) . . . . ?
O8 Dy1 O3 Dy2 33.6(3) . . . . ?
O5 Dy1 O3 Dy2 4.1(6) . . . . ?
O1 Dy1 O3 Dy2 -42.4(3) . . . . ?
O2 Dy1 O3 Dy2 106.0(3) . . . . ?
N5 Dy1 O3 Dy2 -164.1(4) . . . . ?
N1 Dy1 O3 Dy2 -95.6(3) . . . . ?
Dy2 Dy1 O3 Dy2 69.8(2) 3_776 . . . ?
O6 Dy2 O3 C38 -71.2(13) . . . . ?
O7 Dy2 O3 C38 -6.2(13) . . . . ?
O8 Dy2 O3 C38 71.7(13) 3_776 . . . ?
O8 Dy2 O3 C38 145.1(13) . . . . ?
O2 Dy2 O3 C38 58.1(15) 3_776 . . . ?
O1 Dy2 O3 C38 -139.5(14) . . . . ?
N3 Dy2 O3 C38 -177.0(12) 3_776 . . . ?
Dy1 Dy2 O3 C38 178.6(15) . . . . ?
Dy2 Dy2 O3 C38 107.9(13) 3_776 . . . ?
Dy1 Dy2 O3 C38 69.8(13) 3_776 . . . ?
O6 Dy2 O3 Dy1 110.2(4) . . . . ?
O7 Dy2 O3 Dy1 175.3(4) . . . . ?
O8 Dy2 O3 Dy1 -106.9(3) 3_776 . . . ?
O8 Dy2 O3 Dy1 -33.5(3) . . . . ?
O2 Dy2 O3 Dy1 -120.5(5) 3_776 . . . ?
O1 Dy2 O3 Dy1 41.9(3) . . . . ?
N3 Dy2 O3 Dy1 4.4(6) 3_776 . . . ?
Dy2 Dy2 O3 Dy1 -70.7(2) 3_776 . . . ?
Dy1 Dy2 O3 Dy1 -108.8(2) 3_776 . . . ?
O8 Dy1 O4 C47 -44.8(13) . . . . ?
O5 Dy1 O4 C47 7.2(12) . . . . ?
O3 Dy1 O4 C47 -163.2(10) . . . . ?
O1 Dy1 O4 C47 66.5(13) . . . . ?
O2 Dy1 O4 C47 -101.0(12) . . . . ?
N5 Dy1 O4 C47 171.9(12) . . . . ?
N1 Dy1 O4 C47 91.3(12) . . . . ?
Dy2 Dy1 O4 C47 -38(2) . . . . ?
Dy2 Dy1 O4 C47 -78.3(12) 3_776 . . . ?
O4 Dy1 O5 C49 -9.7(11) . . . . ?
O8 Dy1 O5 C49 131.8(12) . . . . ?
O3 Dy1 O5 C49 161.1(10) . . . . ?
O1 Dy1 O5 C49 -156.2(11) . . . . ?
O2 Dy1 O5 C49 68.2(11) . . . . ?
N5 Dy1 O5 C49 -41.3(15) . . . . ?
N1 Dy1 O5 C49 -89.9(11) . . . . ?
Dy2 Dy1 O5 C49 163.9(11) . . . . ?
Dy2 Dy1 O5 C49 102.0(11) 3_776 . . . ?
O7 Dy2 O6 C52 -22.2(19) . . . . ?
O8 Dy2 O6 C52 -52(2) 3_776 . . . ?
O8 Dy2 O6 C52 140.6(17) . . . . ?
O2 Dy2 O6 C52 -105(2) 3_776 . . . ?
O3 Dy2 O6 C52 50(2) . . . . ?
O1 Dy2 O6 C52 109(2) . . . . ?
N3 Dy2 O6 C52 -171(2) 3_776 . . . ?
Dy1 Dy2 O6 C52 95.7(19) . . . . ?
Dy2 Dy2 O6 C52 -119(4) 3_776 . . . ?
Dy1 Dy2 O6 C52 -87(2) 3_776 . . . ?
O6 Dy2 O7 C54 6(2) . . . . ?
O8 Dy2 O7 C54 168(2) 3_776 . . . ?
O8 Dy2 O7 C54 -159(2) . . . . ?
O2 Dy2 O7 C54 97(2) 3_776 . . . ?
O3 Dy2 O7 C54 -113(2) . . . . ?
O1 Dy2 O7 C54 -59(2) . . . . ?
N3 Dy2 O7 C54 57(2) 3_776 . . . ?
Dy1 Dy2 O7 C54 -110(2) . . . . ?
Dy2 Dy2 O7 C54 -179(2) 3_776 . . . ?
Dy1 Dy2 O7 C54 134(2) 3_776 . . . ?
O4 Dy1 O8 Dy2 -65.7(4) . . . 3_776 ?
O5 Dy1 O8 Dy2 -118.1(4) . . . 3_776 ?
O3 Dy1 O8 Dy2 80.6(3) . . . 3_776 ?
O1 Dy1 O8 Dy2 153.2(4) . . . 3_776 ?
O2 Dy1 O8 Dy2 -4.7(3) . . . 3_776 ?
N5 Dy1 O8 Dy2 57.1(6) . . . 3_776 ?
N1 Dy1 O8 Dy2 179.9(3) . . . 3_776 ?
Dy2 Dy1 O8 Dy2 115.8(4) . . . 3_776 ?
O4 Dy1 O8 Dy2 178.5(3) . . . . ?
O5 Dy1 O8 Dy2 126.1(3) . . . . ?
O3 Dy1 O8 Dy2 -35.2(3) . . . . ?
O1 Dy1 O8 Dy2 37.4(3) . . . . ?
O2 Dy1 O8 Dy2 -120.5(3) . . . . ?
N5 Dy1 O8 Dy2 -58.8(5) . . . . ?
N1 Dy1 O8 Dy2 64.1(5) . . . . ?
Dy2 Dy1 O8 Dy2 -115.8(4) 3_776 . . . ?
O6 Dy2 O8 Dy1 -70.5(8) . . . . ?
O7 Dy2 O8 Dy1 83.3(5) . . . . ?
O8 Dy2 O8 Dy1 117.2(4) 3_776 . . . ?
O2 Dy2 O8 Dy1 179.9(2) 3_776 . . . ?
O3 Dy2 O8 Dy1 34.4(3) . . . . ?
O1 Dy2 O8 Dy1 -36.7(3) . . . . ?
N3 Dy2 O8 Dy1 -120.1(3) 3_776 . . . ?
Dy2 Dy2 O8 Dy1 117.2(4) 3_776 . . . ?
Dy1 Dy2 O8 Dy1 149.3(2) 3_776 . . . ?
O6 Dy2 O8 Dy2 172.3(7) . . . 3_776 ?
O7 Dy2 O8 Dy2 -34.0(6) . . . 3_776 ?
O8 Dy2 O8 Dy2 0.0 3_776 . . 3_776 ?
O2 Dy2 O8 Dy2 62.7(3) 3_776 . . 3_776 ?
O3 Dy2 O8 Dy2 -82.8(3) . . . 3_776 ?
O1 Dy2 O8 Dy2 -154.0(4) . . . 3_776 ?
N3 Dy2 O8 Dy2 122.6(4) 3_776 . . 3_776 ?
Dy1 Dy2 O8 Dy2 -117.2(4) . . . 3_776 ?
Dy1 Dy2 O8 Dy2 32.1(2) 3_776 . . 3_776 ?
O4 Dy1 N1 C9 -167.0(8) . . . . ?
O8 Dy1 N1 C9 -31.8(9) . . . . ?
O5 Dy1 N1 C9 -90.9(8) . . . . ?
O3 Dy1 N1 C9 50.6(8) . . . . ?
O1 Dy1 N1 C9 -4.1(7) . . . . ?
O2 Dy1 N1 C9 159.5(8) . . . . ?
N5 Dy1 N1 C9 111.3(8) . . . . ?
Dy2 Dy1 N1 C9 5.8(8) . . . . ?
Dy2 Dy1 N1 C9 -31.6(16) 3_776 . . . ?
O4 Dy1 N1 C1 13.8(10) . . . . ?
O8 Dy1 N1 C1 149.0(10) . . . . ?
O5 Dy1 N1 C1 89.9(11) . . . . ?
O3 Dy1 N1 C1 -128.6(10) . . . . ?
O1 Dy1 N1 C1 176.7(11) . . . . ?
O2 Dy1 N1 C1 -19.7(15) . . . . ?
N5 Dy1 N1 C1 -67.9(10) . . . . ?
Dy2 Dy1 N1 C1 -173.4(10) . . . . ?
Dy2 Dy1 N1 C1 149.2(10) 3_776 . . . ?
O4 Dy1 N5 C31 -18.5(12) . . . . ?
O8 Dy1 N5 C31 -158.2(11) . . . . ?
O5 Dy1 N5 C31 12.4(16) . . . . ?
O3 Dy1 N5 C31 177.4(13) . . . . ?
O1 Dy1 N5 C31 121.3(12) . . . . ?
O2 Dy1 N5 C31 -101.9(12) . . . . ?
N1 Dy1 N5 C31 61.5(12) . . . . ?
Dy2 Dy1 N5 C31 166.2(11) . . . . ?
Dy2 Dy1 N5 C31 -127.5(11) 3_776 . . . ?
O4 Dy1 N5 C39 151.2(10) . . . . ?
O8 Dy1 N5 C39 11.5(12) . . . . ?
O5 Dy1 N5 C39 -177.9(8) . . . . ?
O3 Dy1 N5 C39 -12.9(9) . . . . ?
O1 Dy1 N5 C39 -69.0(10) . . . . ?
O2 Dy1 N5 C39 67.8(9) . . . . ?
N1 Dy1 N5 C39 -128.8(10) . . . . ?
Dy2 Dy1 N5 C39 -24.1(10) . . . . ?
Dy2 Dy1 N5 C39 42.2(10) 3_776 . . . ?
C9 N1 C1 C2 -6(2) . . . . ?
Dy1 N1 C1 C2 173.2(10) . . . . ?
N1 C1 C2 C3 5(2) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 177.4(12) . . . . ?
C2 C3 C4 C9 0.1(18) . . . . ?
C3 C4 C5 C6 -177.2(13) . . . . ?
C9 C4 C5 C6 0.0(18) . . . . ?
C3 C4 C5 N2 4.7(18) . . . . ?
C9 C4 C5 N2 -178.1(11) . . . . ?
C10 N2 C5 C6 30(2) . . . . ?
C10 N2 C5 C4 -151.9(13) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
N2 C5 C6 C7 178.5(14) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
Dy1 O1 C8 C9 -3.1(13) . . . . ?
Dy2 O1 C8 C9 -155.2(9) . . . . ?
Dy1 O1 C8 C7 179.8(9) . . . . ?
Dy2 O1 C8 C7 27.7(17) . . . . ?
C6 C7 C8 O1 -177.8(13) . . . . ?
C6 C7 C8 C9 5(2) . . . . ?
C1 N1 C9 C8 -176.5(11) . . . . ?
Dy1 N1 C9 C8 4.2(12) . . . . ?
C1 N1 C9 C4 4.1(17) . . . . ?
Dy1 N1 C9 C4 -175.2(8) . . . . ?
O1 C8 C9 N1 -1.0(15) . . . . ?
C7 C8 C9 N1 176.2(11) . . . . ?
O1 C8 C9 C4 178.4(10) . . . . ?
C7 C8 C9 C4 -4.4(16) . . . . ?
C5 C4 C9 N1 -178.6(11) . . . . ?
C3 C4 C9 N1 -1.2(16) . . . . ?
C5 C4 C9 C8 2.1(17) . . . . ?
C3 C4 C9 C8 179.4(11) . . . . ?
C5 N2 C10 C11 -179.2(14) . . . . ?
N2 C10 C11 C12 -169.3(19) . . . . ?
N2 C10 C11 S1 6(2) . . . . ?
C14 S1 C11 C12 -2.4(19) . . . . ?
C14 S1 C11 C10 -178.9(18) . . . . ?
C10 C11 C12 C13 175(2) . . . . ?
S1 C11 C12 C13 -1(2) . . . . ?
C10 C11 C12 C15 -11(3) . . . . ?
S1 C11 C12 C15 172.6(17) . . . . ?
C11 C12 C13 C14 6(4) . . . . ?
C15 C12 C13 C14 -168(3) . . . . ?
C12 C13 C14 S1 -7(4) . . . . ?
C11 S1 C14 C13 5(3) . . . . ?
C24 N3 C16 C17 3(2) . . . . ?
Dy2 N3 C16 C17 -175.2(12) 3_776 . . . ?
N3 C16 C17 C18 -1(3) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C17 C18 C19 C24 -3(2) . . . . ?
C17 C18 C19 C20 178.2(14) . . . . ?
C25 N4 C20 C21 -37(2) . . . . ?
C25 N4 C20 C19 147.1(14) . . . . ?
C24 C19 C20 N4 178.1(13) . . . . ?
C18 C19 C20 N4 -3(2) . . . . ?
C24 C19 C20 C21 2(2) . . . . ?
C18 C19 C20 C21 -179.3(14) . . . . ?
N4 C20 C21 C22 178.8(14) . . . . ?
C19 C20 C21 C22 -6(2) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
Dy2 O2 C23 C22 -159.9(10) 3_776 . . . ?
Dy1 O2 C23 C22 62.5(15) . . . . ?
Dy2 O2 C23 C24 22.9(15) 3_776 . . . ?
Dy1 O2 C23 C24 -114.7(11) . . . . ?
C21 C22 C23 O2 -172.8(12) . . . . ?
C21 C22 C23 C24 4(2) . . . . ?
C16 N3 C24 C19 -4(2) . . . . ?
Dy2 N3 C24 C19 173.8(11) 3_776 . . . ?
C16 N3 C24 C23 174.6(12) . . . . ?
Dy2 N3 C24 C23 -7.4(15) 3_776 . . . ?
C18 C19 C24 N3 5(2) . . . . ?
C20 C19 C24 N3 -176.6(13) . . . . ?
C18 C19 C24 C23 -174.1(13) . . . . ?
C20 C19 C24 C23 5(2) . . . . ?
O2 C23 C24 N3 -9.3(18) . . . . ?
C22 C23 C24 N3 173.3(12) . . . . ?
O2 C23 C24 C19 169.6(12) . . . . ?
C22 C23 C24 C19 -8(2) . . . . ?
C20 N4 C25 C26 179.1(14) . . . . ?
N4 C25 C26 C27 175.4(16) . . . . ?
N4 C25 C26 S2 -2(2) . . . . ?
C29 S2 C26 C27 -0.4(15) . . . . ?
C29 S2 C26 C25 177.4(15) . . . . ?
C25 C26 C27 C30 -3(3) . . . . ?
S2 C26 C27 C30 174.4(19) . . . . ?
C25 C26 C27 C28 -175.9(18) . . . . ?
S2 C26 C27 C28 2(2) . . . . ?
C30 C27 C28 C29 -175(2) . . . . ?
C26 C27 C28 C29 -3(3) . . . . ?
C27 C28 C29 S2 3(3) . . . . ?
C26 S2 C29 C28 -1(2) . . . . ?
C39 N5 C31 C32 2(2) . . . . ?
Dy1 N5 C31 C32 171.5(12) . . . . ?
N5 C31 C32 C33 -6(3) . . . . ?
C31 C32 C33 C34 6(2) . . . . ?
C32 C33 C34 C39 -2(2) . . . . ?
C32 C33 C34 C35 -179.1(15) . . . . ?
C40 N6 C35 C36 22(3) . . . . ?
C40 N6 C35 C34 -160.3(18) . . . . ?
C33 C34 C35 C36 177.4(15) . . . . ?
C39 C34 C35 C36 1(2) . . . . ?
C33 C34 C35 N6 0(2) . . . . ?
C39 C34 C35 N6 -177.2(13) . . . . ?
N6 C35 C36 C37 179.6(14) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C35 C36 C37 C38 -3(2) . . . . ?
Dy1 O3 C38 C37 162.9(11) . . . . ?
Dy2 O3 C38 C37 -15(2) . . . . ?
Dy1 O3 C38 C39 -19.1(15) . . . . ?
Dy2 O3 C38 C39 162.6(9) . . . . ?
C36 C37 C38 O3 178.8(13) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C31 N5 C39 C34 2(2) . . . . ?
Dy1 N5 C39 C34 -169.2(10) . . . . ?
C31 N5 C39 C38 179.8(13) . . . . ?
Dy1 N5 C39 C38 9.0(15) . . . . ?
C33 C34 C39 N5 -1(2) . . . . ?
C35 C34 C39 N5 175.6(13) . . . . ?
C33 C34 C39 C38 -179.5(13) . . . . ?
C35 C34 C39 C38 -3(2) . . . . ?
O3 C38 C39 N5 5.5(18) . . . . ?
C37 C38 C39 N5 -176.4(13) . . . . ?
O3 C38 C39 C34 -176.2(12) . . . . ?
C37 C38 C39 C34 2(2) . . . . ?
C35 N6 C40 C41 -175(2) . . . . ?
N6 C40 C41 C42 -179(3) . . . . ?
N6 C40 C41 S3 -5(3) . . . . ?
C44 S3 C41 C42 -15(2) . . . . ?
C44 S3 C41 C40 170(2) . . . . ?
C40 C41 C42 C45 9(6) . . . . ?
S3 C41 C42 C45 -165(3) . . . . ?
C40 C41 C42 C43 -175(3) . . . . ?
S3 C41 C42 C43 10(3) . . . . ?
C41 C42 C43 C44 1(4) . . . . ?
C45 C42 C43 C44 176(3) . . . . ?
C42 C43 C44 S3 -11(4) . . . . ?
C41 S3 C44 C43 14(2) . . . . ?
Dy1 O4 C47 C48 -3(2) . . . . ?
Dy1 O4 C47 C46 178.9(9) . . . . ?
O4 C47 C48 C49 -4(2) . . . . ?
C46 C47 C48 C49 174.3(14) . . . . ?
Dy1 O5 C49 C48 8(2) . . . . ?
Dy1 O5 C49 C50 -175.2(9) . . . . ?
C47 C48 C49 O5 1(2) . . . . ?
C47 C48 C49 C50 -175.5(13) . . . . ?
Dy2 O6 C52 C53 27(4) . . . . ?
Dy2 O6 C52 C51 -160(2) . . . . ?
O6 C52 C53 C54 -4(4) . . . . ?
C51 C52 C53 C54 -177(3) . . . . ?
Dy2 O7 C54 C53 9(4) . . . . ?
Dy2 O7 C54 C55 179.9(13) . . . . ?
C52 C53 C54 O7 -13(4) . . . . ?
C52 C53 C54 C55 175(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.829
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.221
