# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_ASP39
_database_code_depnum_ccdc_archive 'CCDC 2280053'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes
France
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 13 janvier 2023                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C153 H158 Er N12 O6, 3(C F3 O3 S), 4(C H4 O)'
_chemical_formula_sum            'C160 H174 Er F9 N12 O19 S3'
_chemical_formula_weight         3003.54
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.065(3)
_cell_length_b                   27.116(3)
_cell_length_c                   30.111(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18017(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      2.2222
_cell_measurement_theta_max      22.7935
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0273535
_diffrn_orient_matrix_UB_21      0.0358267
_diffrn_orient_matrix_UB_31      -0.0047017
_diffrn_orient_matrix_UB_12      -0.0275659
_diffrn_orient_matrix_UB_22      0.0223599
_diffrn_orient_matrix_UB_32      0.0100085
_diffrn_orient_matrix_UB_13      0.0092139
_diffrn_orient_matrix_UB_23      -0.0028646
_diffrn_orient_matrix_UB_33      0.0317773


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             6268
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.893

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.1-1        #
# Number of scans            :        3                                        #
# Total number of frames [*] :      194                                        #
# Total length of scans  [*] :   194.00 (deg.)                                 #
# Rotation speed         [*] :    15.00 sec./deg.                              #
# Total exposition time  [*] :           48 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   15.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  3 Omega   15.0  1.00    34.0    97   97.0    0.1    2.7  288.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0988
_diffrn_reflns_av_r_equivalents  0.0990
_diffrn_reflns_number            144946
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.888
_diffrn_reflns_theta_max         27.707
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_reflns_number_total             41696
_reflns_number_gt                25069
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the 
calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique Friedel pairs 
measured divided by the number that would be possible theoretically, ignoring
centric projections and systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.1295P)²+14.6442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         41696
_refine_ls_number_parameters     1757
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2438
_refine_ls_wR_factor_gt          0.1837
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
Flack x determined using 8917 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(4)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.73638(2) 0.48730(2) 0.78243(2) 0.04596(14) Uani 1 1 d . . . . .
N1 N 0.8042(4) 0.3322(3) 0.7943(3) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.7897(4) 0.4381(3) 0.7255(3) 0.0424(18) Uani 1 1 d . . . . .
N3 N 0.7948(5) 0.5350(3) 0.6456(3) 0.057(2) Uani 1 1 d . . . . .
N4 N 1.0382(8) 0.2589(5) 0.4542(4) 0.109(6) Uani 1 1 d . . . . .
N61 N 0.9223(5) 0.5449(4) 0.8053(3) 0.063(3) Uani 1 1 d . . . . .
N62 N 0.7666(5) 0.5732(3) 0.7963(2) 0.0451(18) Uani 1 1 d . . . . .
N63 N 0.6179(5) 0.6211(3) 0.7924(3) 0.059(2) Uani 1 1 d . . . . .
N64 N 0.8649(9) 0.9451(5) 0.9146(5) 0.116(6) Uani 1 1 d . . . . .
N121 N 0.7165(4) 0.4810(3) 0.9312(2) 0.049(2) Uani 1 1 d . . . . .
N122 N 0.6522(4) 0.4517(3) 0.8257(2) 0.0393(18) Uani 1 1 d . . . . .
N123 N 0.5740(5) 0.4054(4) 0.7315(3) 0.068(3) Uani 1 1 d D . . . .
N124 N 0.2456(7) 0.2951(8) 0.9806(5) 0.139(5) Uani 1 1 d D U . . .
O1 O 0.7659(4) 0.4078(2) 0.8040(2) 0.0472(15) Uani 1 1 d . . . . .
O2 O 0.7510(3) 0.5270(2) 0.7140(2) 0.0508(18) Uani 1 1 d . . . . .
O3 O 0.8396(3) 0.4988(2) 0.7944(2) 0.0488(17) Uani 1 1 d . . . . .
O4 O 0.6579(3) 0.5459(2) 0.7819(3) 0.0495(16) Uani 1 1 d . . . . .
O5 O 0.7427(3) 0.4965(2) 0.85967(19) 0.0484(16) Uani 1 1 d . . . . .
O6 O 0.6619(4) 0.4468(3) 0.7405(2) 0.0474(17) Uani 1 1 d . . . . .
C1 C 0.6995(6) 0.3190(4) 0.8921(4) 0.054(3) Uani 1 1 d . . . . .
C2 C 0.7317(7) 0.3401(4) 0.9274(3) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.773381 0.347870 0.923515 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7049(8) 0.3498(5) 0.9671(4) 0.073(4) Uani 1 1 d . . . . .
H3 H 0.727636 0.365239 0.989933 0.087 Uiso 1 1 calc R U . . .
C4 C 0.6460(8) 0.3377(5) 0.9745(5) 0.077(4) Uani 1 1 d . . . . .
H4 H 0.628358 0.343957 1.002763 0.092 Uiso 1 1 calc R U . . .
C5 C 0.6126(7) 0.3169(5) 0.9420(5) 0.078(4) Uani 1 1 d . . . . .
H5 H 0.571489 0.308321 0.947446 0.093 Uiso 1 1 calc R U . . .
C6 C 0.6383(6) 0.3078(4) 0.8997(4) 0.062(3) Uani 1 1 d . . . . .
C7 C 0.6036(7) 0.2874(5) 0.8641(5) 0.074(4) Uani 1 1 d . . . . .
H7 H 0.562537 0.278574 0.869257 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6279(7) 0.2805(6) 0.8233(5) 0.076(4) Uani 1 1 d . . . . .
H8 H 0.603895 0.267624 0.799732 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6888(7) 0.2925(4) 0.8163(4) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.705456 0.288084 0.787474 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7252(5) 0.3103(4) 0.8490(4) 0.052(3) Uani 1 1 d . . . . .
C11 C 0.7906(6) 0.3196(4) 0.8413(4) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.803257 0.347990 0.860314 0.066 Uiso 1 1 calc R U . . .
C12 C 0.8277(7) 0.2757(5) 0.8539(5) 0.082(5) Uani 1 1 d . . . . .
H12A H 0.828458 0.272598 0.886362 0.123 Uiso 1 1 calc R U . . .
H12B H 0.869141 0.279892 0.842857 0.123 Uiso 1 1 calc R U . . .
H12C H 0.809848 0.245971 0.840935 0.123 Uiso 1 1 calc R U . . .
C13 C 0.7907(5) 0.3774(3) 0.7796(3) 0.046(2) Uani 1 1 d . . . . .
C14 C 0.8080(5) 0.3922(4) 0.7335(3) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.8392(5) 0.3636(4) 0.7038(3) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.850168 0.330657 0.710772 0.057 Uiso 1 1 calc R U . . .
C16 C 0.8548(5) 0.3848(4) 0.6623(3) 0.048(2) Uani 1 1 d . . . . .
C17 C 0.8356(5) 0.4324(4) 0.6541(3) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.844496 0.447651 0.626401 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8035(5) 0.4578(3) 0.6862(3) 0.043(2) Uani 1 1 d . . . . .
C19 C 0.7804(5) 0.5099(4) 0.6821(3) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.7741(5) 0.5883(3) 0.6431(3) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.732735 0.591230 0.656455 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7710(6) 0.6023(4) 0.5944(3) 0.053(3) Uani 1 1 d . . . . .
H21A H 0.809856 0.595034 0.580126 0.080 Uiso 1 1 calc R U . . .
H21B H 0.762238 0.637655 0.591698 0.080 Uiso 1 1 calc R U . . .
H21C H 0.738756 0.583391 0.579841 0.080 Uiso 1 1 calc R U . . .
C22 C 0.8185(5) 0.6210(4) 0.6693(3) 0.050(3) Uani 1 1 d . . . . .
C23 C 0.8763(6) 0.6076(4) 0.6772(4) 0.065(3) Uani 1 1 d . . . . .
H23 H 0.889988 0.576104 0.667561 0.078 Uiso 1 1 calc R U . . .
C24 C 0.9163(7) 0.6387(5) 0.6992(5) 0.073(4) Uani 1 1 d . . . . .
H24 H 0.956476 0.627945 0.705024 0.088 Uiso 1 1 calc R U . . .
C25 C 0.8985(7) 0.6841(5) 0.7123(5) 0.071(3) Uani 1 1 d . . . . .
H25 H 0.926710 0.705120 0.726864 0.085 Uiso 1 1 calc R U . . .
C26 C 0.8398(8) 0.7007(4) 0.7049(4) 0.070(4) Uani 1 1 d . . . . .
C27 C 0.8214(9) 0.7473(5) 0.7185(6) 0.091(5) Uani 1 1 d . . . . .
H27 H 0.849196 0.768491 0.733261 0.109 Uiso 1 1 calc R U . . .
C28 C 0.7640(9) 0.7628(5) 0.7109(6) 0.098(5) Uani 1 1 d . . . . .
H28 H 0.752047 0.794723 0.720427 0.117 Uiso 1 1 calc R U . . .
C29 C 0.7206(8) 0.7318(5) 0.6886(6) 0.093(5) Uani 1 1 d . . . . .
H29 H 0.680569 0.743115 0.683003 0.112 Uiso 1 1 calc R U . . .
C30 C 0.7382(7) 0.6860(4) 0.6759(4) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.709827 0.665053 0.661580 0.087 Uiso 1 1 calc R U . . .
C31 C 0.7982(6) 0.6687(4) 0.6836(4) 0.056(3) Uani 1 1 d . . . . .
C32 C 0.8863(6) 0.3597(4) 0.6289(4) 0.060(3) Uani 1 1 d . . . . .
C33 C 0.9150(6) 0.3428(4) 0.5983(4) 0.059(3) Uani 1 1 d . . . . .
C34 C 0.9498(6) 0.3235(4) 0.5619(4) 0.063(3) Uani 1 1 d . . . . .
C35 C 0.9757(7) 0.2769(5) 0.5642(4) 0.075(4) Uani 1 1 d . . . . .
H35 H 0.972886 0.258446 0.590963 0.090 Uiso 1 1 calc R U . . .
C36 C 1.0050(8) 0.2574(6) 0.5288(5) 0.089(5) Uani 1 1 d . . . . .
H36 H 1.022541 0.225601 0.531481 0.107 Uiso 1 1 calc R U . . .
C37 C 1.0102(8) 0.2814(5) 0.4899(5) 0.086(5) Uani 1 1 d . . . . .
C38 C 0.9857(8) 0.3302(6) 0.4876(5) 0.094(6) Uani 1 1 d . . . . .
H38 H 0.989853 0.349028 0.461141 0.113 Uiso 1 1 calc R U . . .
C39 C 0.9566(7) 0.3494(4) 0.5231(4) 0.068(4) Uani 1 1 d . . . . .
H39 H 0.940485 0.381763 0.521175 0.082 Uiso 1 1 calc R U . . .
C40 C 1.0652(13) 0.2116(8) 0.4578(6) 0.144(7) Uani 1 1 d . U . . .
H40A H 1.087202 0.209206 0.486347 0.173 Uiso 1 1 calc R U . . .
H40B H 1.094905 0.207133 0.433490 0.173 Uiso 1 1 calc R U . . .
C41 C 1.0167(14) 0.1699(7) 0.4553(8) 0.161(7) Uani 1 1 d D U . . .
H41A H 0.982380 0.178256 0.475080 0.194 Uiso 1 1 calc R U . . .
H41B H 1.001027 0.167591 0.424591 0.194 Uiso 1 1 calc R U . . .
C42 C 1.0434(14) 0.1192(8) 0.4693(10) 0.197(8) Uani 1 1 d D U . . .
H42A H 1.054667 0.119469 0.501132 0.237 Uiso 1 1 calc R U . . .
H42B H 1.079998 0.111448 0.451569 0.237 Uiso 1 1 calc R U . . .
C43 C 0.9921(16) 0.0796(9) 0.4604(12) 0.239(9) Uani 1 1 d D U . . .
H43A H 0.952229 0.094194 0.467970 0.286 Uiso 1 1 calc R U . . .
H43B H 0.991602 0.071308 0.428385 0.286 Uiso 1 1 calc R U . . .
C44 C 1.001(2) 0.0326(11) 0.4873(12) 0.265(11) Uani 1 1 d D U . . .
H44A H 1.016901 0.041558 0.516963 0.318 Uiso 1 1 calc R U . . .
H44B H 0.961190 0.016600 0.491582 0.318 Uiso 1 1 calc R U . . .
C45 C 1.043(2) -0.0039(13) 0.4664(14) 0.303(16) Uani 1 1 d D U . . .
H45A H 1.046942 -0.033008 0.485541 0.454 Uiso 1 1 calc R U . . .
H45B H 1.027726 -0.013788 0.437304 0.454 Uiso 1 1 calc R U . . .
H45C H 1.083522 0.011207 0.462724 0.454 Uiso 1 1 calc R U . . .
C46 C 1.0444(10) 0.2867(7) 0.4112(5) 0.113(6) Uani 1 1 d . U . . .
H46A H 1.007375 0.306744 0.406593 0.135 Uiso 1 1 calc R U . . .
H46B H 1.046977 0.262721 0.386514 0.135 Uiso 1 1 calc R U . . .
C47 C 1.1007(10) 0.3214(8) 0.4092(6) 0.123(5) Uani 1 1 d . U . . .
H47A H 1.097631 0.346378 0.433083 0.147 Uiso 1 1 calc R U . . .
H47B H 1.137847 0.301796 0.414453 0.147 Uiso 1 1 calc R U . . .
C48 C 1.1057(10) 0.3470(9) 0.3653(7) 0.133(6) Uani 1 1 d . U . . .
H48A H 1.069781 0.368464 0.361272 0.160 Uiso 1 1 calc R U . . .
H48B H 1.105016 0.321917 0.341411 0.160 Uiso 1 1 calc R U . . .
C49 C 1.1649(12) 0.3794(11) 0.3602(9) 0.159(6) Uani 1 1 d . U . . .
H49A H 1.162966 0.408822 0.379557 0.190 Uiso 1 1 calc R U . . .
H49B H 1.201398 0.360013 0.367923 0.190 Uiso 1 1 calc R U . . .
C50 C 1.1661(14) 0.3945(12) 0.3110(10) 0.177(8) Uani 1 1 d . U . . .
H50A H 1.167540 0.364990 0.291621 0.212 Uiso 1 1 calc R U . . .
H50B H 1.129699 0.414067 0.303330 0.212 Uiso 1 1 calc R U . . .
C51 C 1.2202(16) 0.4236(13) 0.3060(12) 0.221(12) Uani 1 1 d . U . . .
H51A H 1.223893 0.434536 0.275126 0.332 Uiso 1 1 calc R U . . .
H51B H 1.218030 0.452396 0.325598 0.332 Uiso 1 1 calc R U . . .
H51C H 1.255641 0.403617 0.313960 0.332 Uiso 1 1 calc R U . . .
C61 C 0.9791(6) 0.4262(5) 0.7571(5) 0.066(3) Uani 1 1 d . . . . .
C62 C 0.9734(6) 0.3919(5) 0.7945(6) 0.079(4) Uani 1 1 d . . . . .
H62 H 0.966056 0.403814 0.823691 0.095 Uiso 1 1 calc R U . . .
C63 C 0.9786(8) 0.3446(6) 0.7870(8) 0.097(5) Uani 1 1 d . . . . .
H63 H 0.973294 0.323064 0.811586 0.117 Uiso 1 1 calc R U . . .
C64 C 0.9908(7) 0.3241(6) 0.7480(8) 0.097(6) Uani 1 1 d . . . . .
H64 H 0.994063 0.289303 0.745458 0.116 Uiso 1 1 calc R U . . .
C65 C 0.9985(7) 0.3533(6) 0.7119(7) 0.095(5) Uani 1 1 d . . . . .
H65 H 1.008839 0.339068 0.684112 0.114 Uiso 1 1 calc R U . . .
C66 C 0.9909(5) 0.4052(4) 0.7159(5) 0.068(3) Uani 1 1 d . . . . .
C67 C 0.9935(7) 0.4372(6) 0.6788(6) 0.086(5) Uani 1 1 d . . . . .
H67 H 0.999910 0.423686 0.650090 0.104 Uiso 1 1 calc R U . . .
C68 C 0.9873(6) 0.4847(7) 0.6831(5) 0.080(4) Uani 1 1 d . . . . .
H68 H 0.990817 0.505559 0.657933 0.096 Uiso 1 1 calc R U . . .
C69 C 0.9753(6) 0.5048(5) 0.7251(5) 0.077(4) Uani 1 1 d . . . . .
H69 H 0.970650 0.539499 0.727880 0.092 Uiso 1 1 calc R U . . .
C70 C 0.9703(5) 0.4762(4) 0.7617(4) 0.060(3) Uani 1 1 d . . . . .
C71 C 0.9604(6) 0.5004(5) 0.8069(5) 0.076(4) Uani 1 1 d . . . . .
H71 H 0.939599 0.475797 0.826382 0.092 Uiso 1 1 calc R U . . .
C72 C 1.0205(8) 0.5141(7) 0.8290(8) 0.128(8) Uani 1 1 d . . . . .
H72A H 1.040614 0.539891 0.811689 0.192 Uiso 1 1 calc R U . . .
H72B H 1.046656 0.484877 0.830413 0.192 Uiso 1 1 calc R U . . .
H72C H 1.012757 0.526137 0.859170 0.192 Uiso 1 1 calc R U . . .
C73 C 0.8640(5) 0.5402(4) 0.8004(4) 0.048(2) Uani 1 1 d . . . . .
C74 C 0.8245(6) 0.5861(4) 0.8020(3) 0.053(3) Uani 1 1 d . . . . .
C75 C 0.8445(6) 0.6337(4) 0.8109(4) 0.053(3) Uani 1 1 d . . . . .
C76 C 0.8010(6) 0.6703(4) 0.8134(4) 0.060(3) Uani 1 1 d . . . . .
C77 C 0.7402(7) 0.6590(3) 0.8050(3) 0.058(3) Uani 1 1 d . . . . .
C78 C 0.7274(6) 0.6099(4) 0.7972(3) 0.051(3) Uani 1 1 d . . . . .
C79 C 0.6655(6) 0.5901(4) 0.7900(4) 0.054(3) Uani 1 1 d . . . . .
C80 C 0.5568(6) 0.6023(4) 0.7855(5) 0.068(3) Uani 1 1 d . . . . .
H80 H 0.557507 0.579183 0.759584 0.081 Uiso 1 1 calc R U . . .
C81 C 0.5142(7) 0.6444(5) 0.7748(6) 0.089(5) Uani 1 1 d . . . . .
H81A H 0.516206 0.669084 0.798569 0.134 Uiso 1 1 calc R U . . .
H81B H 0.472717 0.631816 0.772440 0.134 Uiso 1 1 calc R U . . .
H81C H 0.526147 0.659581 0.746624 0.134 Uiso 1 1 calc R U . . .
C82 C 0.5351(6) 0.5735(4) 0.8269(4) 0.061(3) Uani 1 1 d . . . . .
C83 C 0.5568(7) 0.5848(4) 0.8682(4) 0.065(3) Uani 1 1 d . . . . .
H83 H 0.587783 0.608974 0.871212 0.078 Uiso 1 1 calc R U . . .
C84 C 0.5339(7) 0.5611(4) 0.9067(5) 0.069(3) Uani 1 1 d . . . . .
H84 H 0.548774 0.569321 0.935381 0.083 Uiso 1 1 calc R U . . .
C85 C 0.4901(7) 0.5262(5) 0.9016(5) 0.075(4) Uani 1 1 d . . . . .
H85 H 0.475163 0.509566 0.927110 0.090 Uiso 1 1 calc R U . . .
C86 C 0.4668(6) 0.5143(5) 0.8602(5) 0.071(3) Uani 1 1 d . . . . .
C87 C 0.4225(7) 0.4773(5) 0.8547(7) 0.093(5) Uani 1 1 d . . . . .
H87 H 0.406314 0.461936 0.880461 0.112 Uiso 1 1 calc R U . . .
C88 C 0.4017(8) 0.4623(6) 0.8137(7) 0.103(5) Uani 1 1 d . U . . .
H88 H 0.372591 0.436672 0.811153 0.124 Uiso 1 1 calc R U . . .
C89 C 0.4245(7) 0.4860(6) 0.7761(7) 0.105(5) Uani 1 1 d . U . . .
H89 H 0.409454 0.476811 0.747713 0.126 Uiso 1 1 calc R U . . .
C90 C 0.4678(6) 0.5220(5) 0.7786(6) 0.081(4) Uani 1 1 d . . . . .
H90 H 0.483497 0.536819 0.752428 0.097 Uiso 1 1 calc R U . . .
C91 C 0.4893(6) 0.5372(5) 0.8224(5) 0.069(4) Uani 1 1 d . . . . .
C92 C 0.8176(6) 0.7199(4) 0.8238(4) 0.063(3) Uani 1 1 d . . . . .
C93 C 0.8277(7) 0.7604(4) 0.8365(5) 0.070(4) Uani 1 1 d . . . . .
C94 C 0.8376(7) 0.8084(4) 0.8541(5) 0.073(4) Uani 1 1 d . . . . .
C95 C 0.7981(11) 0.8470(5) 0.8458(6) 0.116(7) Uani 1 1 d . . . . .
H95 H 0.763381 0.843128 0.827509 0.139 Uiso 1 1 calc R U . . .
C96 C 0.8126(13) 0.8930(6) 0.8665(6) 0.129(8) Uani 1 1 d . . . . .
H96 H 0.787992 0.920708 0.859738 0.154 Uiso 1 1 calc R U . . .
C97 C 0.8594(10) 0.8993(6) 0.8950(5) 0.099(6) Uani 1 1 d . . . . .
C98 C 0.8988(10) 0.8613(6) 0.9017(6) 0.100(6) Uani 1 1 d . . . . .
H98 H 0.933036 0.864922 0.920569 0.120 Uiso 1 1 calc R U . . .
C99 C 0.8875(7) 0.8181(5) 0.8806(6) 0.084(5) Uani 1 1 d . . . . .
H99 H 0.916156 0.792337 0.884369 0.101 Uiso 1 1 calc R U . . .
C100 C 0.8189(17) 0.9887(9) 0.9036(12) 0.206(10) Uani 1 1 d . U . . .
H10A H 0.816735 1.013379 0.927808 0.247 Uiso 1 1 calc R U . . .
H10B H 0.777711 0.976384 0.896716 0.247 Uiso 1 1 calc R U . . .
C101 C 0.8533(17) 1.0102(9) 0.8597(12) 0.221(9) Uani 1 1 d D U . . .
H10C H 0.897361 1.014497 0.864461 0.265 Uiso 1 1 calc R U . . .
H10D H 0.846155 0.989596 0.833047 0.265 Uiso 1 1 calc R U . . .
C102 C 0.8199(15) 1.0595(10) 0.8573(13) 0.234(9) Uani 1 1 d D U . . .
H10E H 0.775736 1.053152 0.855524 0.281 Uiso 1 1 calc R U . . .
H10F H 0.827725 1.078281 0.884849 0.281 Uiso 1 1 calc R U . . .
C103 C 0.8389(14) 1.0902(10) 0.8178(12) 0.242(10) Uani 1 1 d D U . . .
H10G H 0.813355 1.120265 0.817220 0.291 Uiso 1 1 calc R U . . .
H10H H 0.829703 1.071289 0.790492 0.291 Uiso 1 1 calc R U . . .
C104 C 0.9051(13) 1.1063(11) 0.8156(13) 0.245(11) Uani 1 1 d D U . . .
H10I H 0.914493 1.117109 0.784992 0.294 Uiso 1 1 calc R U . . .
H10J H 0.931219 1.077640 0.822509 0.294 Uiso 1 1 calc R U . . .
C105 C 0.9204(14) 1.1489(12) 0.8483(15) 0.263(14) Uani 1 1 d D U . . .
H10K H 0.963382 1.157631 0.845456 0.395 Uiso 1 1 calc R U . . .
H10L H 0.895451 1.177781 0.841289 0.395 Uiso 1 1 calc R U . . .
H10M H 0.912188 1.138287 0.878829 0.395 Uiso 1 1 calc R U . . .
C106 C 0.9144(11) 0.9525(9) 0.9469(8) 0.140(7) Uani 1 1 d . U . . .
H10N H 0.951069 0.935250 0.936018 0.168 Uiso 1 1 calc R U . . .
H10O H 0.924020 0.988156 0.948456 0.168 Uiso 1 1 calc R U . . .
C107 C 0.9006(10) 0.9350(9) 0.9913(8) 0.144(6) Uani 1 1 d D U . . .
H10P H 0.936209 0.941407 1.010439 0.173 Uiso 1 1 calc R U . . .
H10Q H 0.895059 0.898780 0.989876 0.173 Uiso 1 1 calc R U . . .
C108 C 0.8442(9) 0.9575(8) 1.0140(8) 0.140(6) Uani 1 1 d D U . . .
H10R H 0.808391 0.952550 0.994696 0.168 Uiso 1 1 calc R U . . .
H10S H 0.836602 0.940065 1.042356 0.168 Uiso 1 1 calc R U . . .
C109 C 0.8516(8) 1.0118(8) 1.0232(8) 0.144(6) Uani 1 1 d D U . . .
H10T H 0.854658 1.029550 0.994524 0.173 Uiso 1 1 calc R U . . .
H10U H 0.890149 1.016983 1.039395 0.173 Uiso 1 1 calc R U . . .
C110 C 0.7989(10) 1.0347(9) 1.0508(8) 0.145(6) Uani 1 1 d D U . . .
H11A H 0.791176 1.013724 1.077075 0.174 Uiso 1 1 calc R U . . .
H11B H 0.811294 1.067705 1.061450 0.174 Uiso 1 1 calc R U . . .
C111 C 0.7422(9) 1.0394(9) 1.0247(9) 0.157(8) Uani 1 1 d D U . . .
H11C H 0.749499 1.060308 0.998675 0.235 Uiso 1 1 calc R U . . .
H11D H 0.710601 1.054255 1.043199 0.235 Uiso 1 1 calc R U . . .
H11E H 0.728957 1.006629 1.014840 0.235 Uiso 1 1 calc R U . . .
C121 C 0.8128(7) 0.5931(4) 0.9346(4) 0.066(4) Uani 1 1 d . . . . .
C122 C 0.8696(8) 0.5747(5) 0.9230(5) 0.077(4) Uani 1 1 d . . . . .
H122 H 0.876062 0.540016 0.922766 0.092 Uiso 1 1 calc R U . . .
C123 C 0.9165(9) 0.6057(6) 0.9120(6) 0.101(6) Uani 1 1 d . . . . .
H123 H 0.955089 0.592519 0.904445 0.121 Uiso 1 1 calc R U . . .
C124 C 0.9072(10) 0.6581(6) 0.9118(6) 0.104(6) Uani 1 1 d . . . . .
H124 H 0.938886 0.679897 0.903372 0.125 Uiso 1 1 calc R U . . .
C125 C 0.8538(10) 0.6754(6) 0.9235(5) 0.097(6) Uani 1 1 d . . . . .
H125 H 0.848404 0.710123 0.924112 0.116 Uiso 1 1 calc R U . . .
C126 C 0.8036(9) 0.6452(5) 0.9353(4) 0.077(5) Uani 1 1 d . . . . .
C127 C 0.7444(10) 0.6636(5) 0.9457(5) 0.094(6) Uani 1 1 d . . . . .
H127 H 0.737375 0.698199 0.946637 0.113 Uiso 1 1 calc R U . . .
C128 C 0.7015(8) 0.6341(5) 0.9537(5) 0.078(4) Uani 1 1 d . . . . .
H128 H 0.662832 0.647598 0.960182 0.093 Uiso 1 1 calc R U . . .
C129 C 0.7074(6) 0.5816(4) 0.9536(4) 0.058(3) Uani 1 1 d . . . . .
H129 H 0.673451 0.561073 0.959448 0.070 Uiso 1 1 calc R U . . .
C130 C 0.7608(7) 0.5623(4) 0.9453(3) 0.054(3) Uani 1 1 d . . . . .
C131 C 0.7708(5) 0.5070(4) 0.9468(3) 0.055(3) Uani 1 1 d . . . . .
H131 H 0.805535 0.498487 0.926875 0.066 Uiso 1 1 calc R U . . .
C132 C 0.7843(6) 0.4880(5) 0.9933(4) 0.063(3) Uani 1 1 d . . . . .
H13A H 0.750476 0.496047 1.013056 0.095 Uiso 1 1 calc R U . . .
H13B H 0.821458 0.503452 1.004424 0.095 Uiso 1 1 calc R U . . .
H13C H 0.789757 0.452099 0.992326 0.095 Uiso 1 1 calc R U . . .
C133 C 0.7066(5) 0.4789(3) 0.8874(3) 0.045(2) Uani 1 1 d . . . . .
C134 C 0.6517(5) 0.4538(3) 0.8705(3) 0.041(2) Uani 1 1 d . . . . .
C135 C 0.6048(5) 0.4347(4) 0.8956(3) 0.046(2) Uani 1 1 d . . . . .
C136 C 0.5561(5) 0.4119(3) 0.8745(3) 0.039(2) Uani 1 1 d . . . . .
C137 C 0.5571(5) 0.4096(4) 0.8278(3) 0.049(2) Uani 1 1 d . . . . .
C138 C 0.6063(5) 0.4293(3) 0.8048(3) 0.039(2) Uani 1 1 d . . . . .
C139 C 0.6160(6) 0.4285(4) 0.7565(3) 0.047(2) Uani 1 1 d . . . . .
C140 C 0.5892(13) 0.3980(11) 0.6827(5) 0.095(2) Uani 0.582(12) 1 d D . P A 1
H140 H 0.606466 0.429062 0.670012 0.114 Uiso 0.582(12) 1 calc R U P A 1
C141 C 0.5251(12) 0.3891(13) 0.6641(8) 0.095(2) Uani 0.582(12) 1 d D . P A 1
H14A H 0.526914 0.387220 0.631643 0.142 Uiso 0.582(12) 1 calc R U P A 1
H14B H 0.498505 0.416414 0.672874 0.142 Uiso 0.582(12) 1 calc R U P A 1
H14C H 0.509041 0.358125 0.675989 0.142 Uiso 0.582(12) 1 calc R U P A 1
C142 C 0.6292(7) 0.3565(6) 0.6732(4) 0.095(2) Uani 0.582(12) 1 d DG . P A 1
C151 C 0.6217(8) 0.3158(7) 0.7008(4) 0.095(2) Uani 0.582(12) 1 d DG . P A 1
H151 H 0.594174 0.317418 0.725038 0.114 Uiso 0.582(12) 1 calc R U P A 1
C150 C 0.6543(8) 0.2729(6) 0.6929(4) 0.095(2) Uani 0.582(12) 1 d DG . P A 1
H150 H 0.649201 0.245138 0.711763 0.114 Uiso 0.582(12) 1 calc R U P A 1
C149 C 0.6945(8) 0.2706(5) 0.6574(4) 0.095(2) Uani 0.582(12) 1 d DG . P A 1
H149 H 0.716887 0.241271 0.652041 0.114 Uiso 0.582(12) 1 calc R U P A 1
C148 C 0.7021(5) 0.3113(5) 0.6298(3) 0.095(2) Uani 0.582(12) 1 d DG . P A 1
C143 C 0.6694(5) 0.3542(5) 0.6377(3) 0.095(2) Uani 0.582(12) 1 d DG . P A 1
C144 C 0.6769(7) 0.3948(5) 0.6101(4) 0.095(2) Uani 0.582(12) 1 d DG . P A 1
H144 H 0.654556 0.424174 0.615525 0.114 Uiso 0.582(12) 1 calc R U P A 1
C145 C 0.7171(8) 0.3925(6) 0.5747(4) 0.095(2) Uani 0.582(12) 1 d DG . P A 1
H145 H 0.722242 0.420309 0.555802 0.114 Uiso 0.582(12) 1 calc R U P A 1
C146 C 0.7498(7) 0.3496(7) 0.5668(3) 0.095(2) Uani 0.582(12) 1 d DG . P A 1
H146 H 0.777271 0.348030 0.542526 0.114 Uiso 0.582(12) 1 calc R U P A 1
C147 C 0.7423(6) 0.3090(6) 0.5944(4) 0.095(2) Uani 0.582(12) 1 d DG . P A 1
H147 H 0.764614 0.279615 0.588972 0.114 Uiso 0.582(12) 1 calc R U P A 1
C240 C 0.5865(16) 0.4058(14) 0.6822(5) 0.095(2) Uani 0.418(12) 1 d D . P A 2
H240 H 0.610024 0.436781 0.676857 0.114 Uiso 0.418(12) 1 calc R U P A 2
C241 C 0.5326(16) 0.4091(17) 0.6510(11) 0.095(2) Uani 0.418(12) 1 d D . P A 2
H24A H 0.535540 0.439293 0.633253 0.142 Uiso 0.418(12) 1 calc R U P A 2
H24B H 0.495039 0.409606 0.668311 0.142 Uiso 0.418(12) 1 calc R U P A 2
H24C H 0.532434 0.380376 0.631152 0.142 Uiso 0.418(12) 1 calc R U P A 2
C242 C 0.6269(9) 0.3666(8) 0.6696(6) 0.095(2) Uani 0.418(12) 1 d DG . P A 2
C251 C 0.6213(10) 0.3196(9) 0.6875(6) 0.095(2) Uani 0.418(12) 1 d DG . P A 2
H251 H 0.592341 0.313447 0.710243 0.114 Uiso 0.418(12) 1 calc R U P A 2
C250 C 0.6580(11) 0.2815(7) 0.6723(6) 0.095(2) Uani 0.418(12) 1 d DG . P A 2
H250 H 0.654213 0.249406 0.684602 0.114 Uiso 0.418(12) 1 calc R U P A 2
C249 C 0.7004(10) 0.2905(6) 0.6391(6) 0.095(2) Uani 0.418(12) 1 d DG . P A 2
H249 H 0.725503 0.264475 0.628694 0.114 Uiso 0.418(12) 1 calc R U P A 2
C248 C 0.7060(7) 0.3375(6) 0.6211(4) 0.095(2) Uani 0.418(12) 1 d DG . P A 2
C243 C 0.6692(7) 0.3755(7) 0.6364(4) 0.095(2) Uani 0.418(12) 1 d DG . P A 2
C244 C 0.6748(10) 0.4225(7) 0.6184(6) 0.095(2) Uani 0.418(12) 1 d DG . P A 2
H244 H 0.649701 0.448501 0.628787 0.114 Uiso 0.418(12) 1 calc R U P A 2
C245 C 0.7172(11) 0.4315(7) 0.5852(6) 0.095(2) Uani 0.418(12) 1 d DG . P A 2
H245 H 0.720990 0.463572 0.572879 0.114 Uiso 0.418(12) 1 calc R U P A 2
C246 C 0.7539(9) 0.3934(9) 0.5699(5) 0.095(2) Uani 0.418(12) 1 d DG . P A 2
H246 H 0.782862 0.399533 0.547236 0.114 Uiso 0.418(12) 1 calc R U P A 2
C247 C 0.7483(8) 0.3464(8) 0.5879(5) 0.095(2) Uani 0.418(12) 1 d DG . P A 2
H247 H 0.773446 0.320422 0.577502 0.114 Uiso 0.418(12) 1 calc R U P A 2
C152 C 0.5070(6) 0.3912(4) 0.8978(4) 0.052(3) Uani 1 1 d . . . . .
C153 C 0.4624(6) 0.3745(4) 0.9145(4) 0.057(3) Uani 1 1 d . . . . .
C154 C 0.4084(6) 0.3550(5) 0.9315(4) 0.060(3) Uani 1 1 d . . . . .
C155 C 0.3620(6) 0.3388(5) 0.9033(4) 0.073(4) Uani 1 1 d . . . . .
H155 H 0.367247 0.341764 0.872102 0.088 Uiso 1 1 calc R U . . .
C156 C 0.3104(6) 0.3190(6) 0.9190(5) 0.076(4) Uani 1 1 d . . . . .
H156 H 0.280736 0.306986 0.898889 0.091 Uiso 1 1 calc R U . . .
C157 C 0.3000(7) 0.3161(6) 0.9653(5) 0.082(4) Uani 1 1 d . . . . .
C158 C 0.3433(7) 0.3322(6) 0.9930(5) 0.082(4) Uani 1 1 d . . . . .
H158 H 0.336871 0.330105 1.024176 0.099 Uiso 1 1 calc R U . . .
C159 C 0.3982(6) 0.3520(6) 0.9769(4) 0.076(4) Uani 1 1 d . . . . .
H159 H 0.428207 0.363321 0.997174 0.091 Uiso 1 1 calc R U . . .
C160 C 0.1883(8) 0.2951(10) 0.9524(6) 0.146(5) Uani 1 1 d D U . . .
H16A H 0.152068 0.301924 0.970691 0.175 Uiso 1 1 calc R U . . .
H16B H 0.190929 0.319862 0.928310 0.175 Uiso 1 1 calc R U . . .
C161 C 0.1866(9) 0.2464(10) 0.9348(7) 0.166(6) Uani 1 1 d D U . . .
H16C H 0.183222 0.221944 0.959097 0.200 Uiso 1 1 calc R U . . .
H16D H 0.223955 0.239402 0.917695 0.200 Uiso 1 1 calc R U . . .
C162 C 0.1289(9) 0.2437(13) 0.9034(8) 0.173(7) Uani 1 1 d D U . . .
H16E H 0.129335 0.272991 0.883763 0.208 Uiso 1 1 calc R U . . .
H16F H 0.132923 0.214235 0.884264 0.208 Uiso 1 1 calc R U . . .
C163 C 0.0703(8) 0.2416(14) 0.9255(9) 0.196(7) Uani 1 1 d D U . . .
H16G H 0.062789 0.273919 0.939724 0.235 Uiso 1 1 calc R U . . .
H16H H 0.072741 0.216674 0.949435 0.235 Uiso 1 1 calc R U . . .
C164 C 0.0151(10) 0.2291(16) 0.8961(9) 0.208(8) Uani 1 1 d D U . . .
H16I H 0.021095 0.197508 0.880239 0.250 Uiso 1 1 calc R U . . .
H16J H 0.007278 0.255521 0.874170 0.250 Uiso 1 1 calc R U . . .
C165 C -0.0400(11) 0.2250(17) 0.9317(12) 0.259(13) Uani 1 1 d D U . . .
H16K H -0.077700 0.217038 0.916077 0.389 Uiso 1 1 calc R U . . .
H16L H -0.030900 0.198965 0.953273 0.389 Uiso 1 1 calc R U . . .
H16M H -0.044611 0.256531 0.947250 0.389 Uiso 1 1 calc R U . . .
C166 C 0.2358(8) 0.2902(5) 1.0285(4) 0.086(4) Uani 1 1 d . U . . .
H16N H 0.274876 0.282041 1.042793 0.103 Uiso 1 1 calc R U . . .
H16O H 0.207774 0.262294 1.033770 0.103 Uiso 1 1 calc R U . . .
C167 C 0.2101(8) 0.3357(6) 1.0504(5) 0.092(4) Uani 1 1 d . U . . .
H16P H 0.238139 0.363617 1.045458 0.110 Uiso 1 1 calc R U . . .
H16Q H 0.170961 0.344013 1.036149 0.110 Uiso 1 1 calc R U . . .
C168 C 0.2003(10) 0.3294(7) 1.0991(6) 0.109(4) Uani 1 1 d . U . . .
H16R H 0.239832 0.324487 1.113995 0.131 Uiso 1 1 calc R U . . .
H16S H 0.175301 0.299622 1.104424 0.131 Uiso 1 1 calc R U . . .
C169 C 0.1675(12) 0.3758(9) 1.1199(7) 0.138(5) Uani 1 1 d D U . . .
H16T H 0.191958 0.405537 1.113521 0.166 Uiso 1 1 calc R U . . .
H16U H 0.127621 0.379954 1.105411 0.166 Uiso 1 1 calc R U . . .
C170 C 0.1583(14) 0.3720(10) 1.1687(9) 0.173(6) Uani 1 1 d D U . . .
H17A H 0.197837 0.365856 1.183292 0.207 Uiso 1 1 calc R U . . .
H17B H 0.131557 0.343606 1.175193 0.207 Uiso 1 1 calc R U . . .
C171 C 0.1292(14) 0.4205(10) 1.1888(9) 0.178(7) Uani 1 1 d D U . . .
H17C H 0.123884 0.416514 1.220953 0.268 Uiso 1 1 calc R U . . .
H17D H 0.155915 0.448639 1.183049 0.268 Uiso 1 1 calc R U . . .
H17E H 0.089652 0.426395 1.174952 0.268 Uiso 1 1 calc R U . . .
S201 S 0.89964(13) 0.51593(11) 0.53306(8) 0.0527(6) Uani 1 1 d D . . . .
O201 O 0.8719(5) 0.5062(3) 0.5749(2) 0.075(3) Uani 1 1 d D . . . .
O202 O 0.8627(4) 0.5435(3) 0.5026(2) 0.064(2) Uani 1 1 d D . . . .
O203 O 0.9325(5) 0.4759(3) 0.5149(3) 0.085(3) Uani 1 1 d D . . . .
C201 C 0.9475(7) 0.5554(5) 0.5464(5) 0.100(5) Uani 1 1 d D . . . .
F201 F 0.9957(5) 0.5440(4) 0.5763(4) 0.122(4) Uani 1 1 d D . . . .
F202 F 0.9332(4) 0.6016(3) 0.5636(3) 0.094(3) Uani 1 1 d D . . . .
F203 F 0.9885(5) 0.5734(5) 0.5121(4) 0.126(4) Uani 1 1 d D . . . .
S301 S 0.97569(17) 0.17989(12) 0.69035(13) 0.0708(9) Uani 1 1 d . . . . .
O301 O 0.9451(4) 0.1957(3) 0.7293(3) 0.076(3) Uani 1 1 d . . . . .
O302 O 1.0078(6) 0.2178(4) 0.6659(4) 0.102(4) Uani 1 1 d . . . . .
O303 O 1.0065(5) 0.1335(4) 0.6960(4) 0.089(3) Uani 1 1 d . . . . .
C301 C 0.9187(8) 0.1644(7) 0.6527(7) 0.094(5) Uani 1 1 d . . . . .
F301 F 0.8823(5) 0.2037(5) 0.6437(4) 0.133(4) Uani 1 1 d . . . . .
F302 F 0.9378(6) 0.1490(5) 0.6147(4) 0.140(4) Uani 1 1 d . . . . .
F303 F 0.8811(5) 0.1290(4) 0.6694(5) 0.126(4) Uani 1 1 d . . . . .
S401 S 0.4120(4) 0.3320(2) 0.7506(2) 0.1063(19) Uani 0.522(7) 1 d D . P B 1
O401 O 0.3752(8) 0.3234(8) 0.7858(6) 0.136(4) Uani 0.522(7) 1 d D . P B 1
O402 O 0.4611(10) 0.3697(6) 0.7524(7) 0.136(4) Uani 0.522(7) 1 d D . P B 1
O403 O 0.3951(9) 0.3169(8) 0.7047(5) 0.136(4) Uani 0.522(7) 1 d D . P B 1
C401 C 0.4541(4) 0.2930(3) 0.7538(2) 0.1063(19) Uani 0.522(7) 1 d D . P B 1
F401 F 0.4347(11) 0.2446(6) 0.7754(9) 0.194(7) Uani 0.522(7) 1 d D . P B 1
F402 F 0.5102(7) 0.2823(10) 0.7676(8) 0.194(7) Uani 0.522(7) 1 d D . P B 1
F403 F 0.4665(11) 0.2594(8) 0.7148(6) 0.194(7) Uani 0.522(7) 1 d D . P B 1
S451 S 0.4541(4) 0.2930(3) 0.7538(2) 0.1063(19) Uani 0.478(7) 1 d D . P B 2
O451 O 0.5039(8) 0.3273(10) 0.7652(10) 0.194(7) Uani 0.478(7) 1 d D . P B 2
O452 O 0.4486(13) 0.2823(11) 0.7049(6) 0.194(7) Uani 0.478(7) 1 d D . P B 2
O453 O 0.4254(13) 0.2642(8) 0.7853(9) 0.194(7) Uani 0.478(7) 1 d D . P B 2
C451 C 0.4120(4) 0.3320(2) 0.7506(2) 0.1063(19) Uani 0.478(7) 1 d D . P B 2
F451 F 0.3651(8) 0.3465(7) 0.7812(7) 0.136(4) Uani 0.478(7) 1 d D . P B 2
F452 F 0.3998(9) 0.3730(6) 0.7281(7) 0.136(4) Uani 0.478(7) 1 d D . P B 2
F453 F 0.3493(6) 0.3165(7) 0.7259(7) 0.136(4) Uani 0.478(7) 1 d D . P B 2
C501 C 0.3685(12) 0.2347(7) 0.6270(6) 0.127(8) Uani 1 1 d . . . . .
H50C H 0.334380 0.257612 0.630092 0.191 Uiso 1 1 calc R U . . .
H50D H 0.356385 0.206844 0.608311 0.191 Uiso 1 1 calc R U . . .
H50E H 0.402794 0.251868 0.613225 0.191 Uiso 1 1 calc R U . . .
O501 O 0.3858(6) 0.2172(4) 0.6695(4) 0.098(4) Uani 1 1 d . . . . .
H501 H 0.422448 0.208843 0.669013 0.146 Uiso 1 1 calc R U . . .
C601 C 0.8022(11) 0.2125(9) 0.7395(10) 0.163(11) Uani 1 1 d . . . . .
H60A H 0.813955 0.182977 0.756158 0.245 Uiso 1 1 calc R U . . .
H60B H 0.799953 0.204621 0.707790 0.245 Uiso 1 1 calc R U . . .
H60C H 0.762534 0.224001 0.749839 0.245 Uiso 1 1 calc R U . . .
O601 O 0.8451(5) 0.2494(3) 0.7462(4) 0.085(3) Uani 1 1 d . . . . .
H601 H 0.880027 0.237587 0.743016 0.128 Uiso 1 1 calc R U . . .
C701 C 0.2354(14) 0.418(2) 0.795(3) 0.44(3) Uani 1 1 d D . . . .
H70A H 0.251591 0.385008 0.789373 0.660 Uiso 1 1 calc R U . . .
H70B H 0.250585 0.430637 0.823074 0.660 Uiso 1 1 calc DR U . . .
H70C H 0.248439 0.440183 0.770650 0.660 Uiso 1 1 calc DR U . . .
O701 O 0.1695(13) 0.4161(15) 0.796(2) 0.44(3) Uani 1 1 d D . . . .
H701 H 0.155375 0.432081 0.774213 0.660 Uiso 1 1 calc R U . . .
C801 C 0.8819(11) 0.4171(9) 0.9026(11) 0.160(11) Uani 1 1 d . . . . .
H80A H 0.867735 0.402151 0.930351 0.240 Uiso 1 1 calc R U . . .
H80B H 0.901050 0.391815 0.884070 0.240 Uiso 1 1 calc R U . . .
H80C H 0.847400 0.431423 0.886675 0.240 Uiso 1 1 calc R U . . .
O801 O 0.9209(12) 0.4514(7) 0.9115(8) 0.202(10) Uani 1 1 d . . . . .
H801 H 0.955257 0.438689 0.915320 0.304 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 O3 2.328(7) . ?
Er1 O5 2.343(6) . ?
Er1 O1 2.345(6) . ?
Er1 O6 2.346(7) . ?
Er1 O2 2.346(6) . ?
Er1 O4 2.350(7) . ?
Er1 N62 2.459(8) . ?
Er1 N122 2.465(8) . ?
Er1 N2 2.469(8) . ?
N1 C13 1.337(13) . ?
N1 C11 1.486(13) . ?
N2 C14 1.331(12) . ?
N2 C18 1.335(12) . ?
N3 C19 1.332(12) . ?
N3 C20 1.518(13) . ?
N4 C37 1.384(16) . ?
N4 C40 1.42(2) . ?
N4 C46 1.504(19) . ?
N61 C73 1.302(15) . ?
N61 C71 1.471(16) . ?
N62 C78 1.318(14) . ?
N62 C74 1.336(16) . ?
N63 C79 1.348(15) . ?
N63 C80 1.454(16) . ?
N64 C97 1.380(18) . ?
N64 C106 1.48(3) . ?
N64 C100 1.59(3) . ?
N121 C133 1.337(12) . ?
N121 C131 1.468(13) . ?
N122 C138 1.339(13) . ?
N122 C134 1.351(12) . ?
N123 C139 1.348(14) . ?
N123 C240 1.510(19) . ?
N123 C140 1.519(18) . ?
N124 C157 1.405(18) . ?
N124 C166 1.465(18) . ?
N124 C160 1.522(19) . ?
O1 C13 1.232(12) . ?
O2 C19 1.249(11) . ?
O3 C73 1.255(12) . ?
O4 C79 1.235(12) . ?
O5 C133 1.249(12) . ?
O6 C139 1.226(14) . ?
C1 C2 1.401(17) . ?
C1 C6 1.401(18) . ?
C1 C10 1.438(15) . ?
C2 C3 1.358(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.36(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.35(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.43(2) . ?
C7 C8 1.356(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.40(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.359(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.482(17) . ?
C11 C12 1.493(16) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.495(14) . ?
C14 C15 1.370(14) . ?
C15 C16 1.416(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(15) . ?
C16 C32 1.400(15) . ?
C17 C18 1.383(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.506(13) . ?
C20 C21 1.516(13) . ?
C20 C22 1.540(16) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.347(18) . ?
C22 C31 1.434(15) . ?
C23 C24 1.388(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.353(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(19) . ?
C26 C31 1.419(18) . ?
C27 C28 1.35(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.44(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.355(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.425(19) . ?
C30 H30 0.9500 . ?
C32 C33 1.210(15) . ?
C33 C34 1.436(15) . ?
C34 C39 1.370(16) . ?
C34 C35 1.389(17) . ?
C35 C36 1.355(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.344(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.429(19) . ?
C38 C39 1.352(17) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.56(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.55(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.58(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.52(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.50(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.56(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.50(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.58(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.54(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.44(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 C70 1.378(17) . ?
C61 C66 1.391(19) . ?
C61 C62 1.47(2) . ?
C62 C63 1.31(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.33(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.35(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.423(19) . ?
C65 H65 0.9500 . ?
C66 C67 1.41(2) . ?
C67 C68 1.30(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.40(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.351(19) . ?
C69 H69 0.9500 . ?
C70 C71 1.527(19) . ?
C71 C72 1.53(2) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.521(16) . ?
C74 C75 1.390(15) . ?
C75 C76 1.381(17) . ?
C76 C77 1.400(19) . ?
C76 C92 1.429(16) . ?
C77 C78 1.381(13) . ?
C78 C79 1.485(17) . ?
C80 C81 1.514(17) . ?
C80 C82 1.55(2) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.369(17) . ?
C82 C91 1.418(18) . ?
C83 C84 1.419(19) . ?
C83 H83 0.9500 . ?
C84 C85 1.36(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.39(2) . ?
C85 H85 0.9500 . ?
C86 C91 1.39(2) . ?
C86 C87 1.41(2) . ?
C87 C88 1.38(2) . ?
C87 H87 0.9500 . ?
C88 C89 1.40(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.37(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.46(2) . ?
C90 H90 0.9500 . ?
C92 C93 1.185(16) . ?
C93 C94 1.420(16) . ?
C94 C95 1.38(2) . ?
C94 C99 1.39(2) . ?
C95 C96 1.43(2) . ?
C95 H95 0.9500 . ?
C96 C97 1.35(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.36(3) . ?
C98 C99 1.355(18) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C101 1.63(4) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.53(2) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.51(2) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.53(2) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C105 1.56(2) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C106 C107 1.45(3) . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C107 C108 1.55(2) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 C109 1.51(2) . ?
C108 H10R 0.9900 . ?
C108 H10S 0.9900 . ?
C109 C110 1.558(19) . ?
C109 H10T 0.9900 . ?
C109 H10U 0.9900 . ?
C110 C111 1.48(2) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C121 C122 1.39(2) . ?
C121 C126 1.427(19) . ?
C121 C130 1.455(17) . ?
C122 C123 1.38(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.44(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.32(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.42(2) . ?
C125 H125 0.9500 . ?
C126 C127 1.43(2) . ?
C127 C128 1.26(2) . ?
C127 H127 0.9500 . ?
C128 C129 1.429(18) . ?
C128 H128 0.9500 . ?
C129 C130 1.312(18) . ?
C129 H129 0.9500 . ?
C130 C131 1.516(15) . ?
C131 C132 1.522(14) . ?
C131 H131 1.0000 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 C134 1.479(14) . ?
C134 C135 1.381(14) . ?
C135 C136 1.394(14) . ?
C136 C137 1.408(14) . ?
C136 C152 1.407(15) . ?
C137 C138 1.396(15) . ?
C138 C139 1.469(13) . ?
C140 C142 1.46(2) . ?
C140 C141 1.54(3) . ?
C140 H140 1.0000 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 C151 1.3900 . ?
C142 C143 1.3900 . ?
C151 C150 1.3900 . ?
C151 H151 0.9500 . ?
C150 C149 1.3900 . ?
C150 H150 0.9500 . ?
C149 C148 1.3900 . ?
C149 H149 0.9500 . ?
C148 C143 1.3900 . ?
C148 C147 1.3900 . ?
C143 C144 1.3900 . ?
C144 C145 1.3900 . ?
C144 H144 0.9500 . ?
C145 C146 1.3900 . ?
C145 H145 0.9500 . ?
C146 C147 1.3900 . ?
C146 H146 0.9500 . ?
C147 H147 0.9500 . ?
C240 C242 1.44(3) . ?
C240 C241 1.52(3) . ?
C240 H240 1.0000 . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C242 C251 1.3900 . ?
C242 C243 1.3900 . ?
C251 C250 1.3900 . ?
C251 H251 0.9500 . ?
C250 C249 1.3900 . ?
C250 H250 0.9500 . ?
C249 C248 1.3900 . ?
C249 H249 0.9500 . ?
C248 C243 1.3900 . ?
C248 C247 1.3900 . ?
C243 C244 1.3900 . ?
C244 C245 1.3900 . ?
C244 H244 0.9500 . ?
C245 C246 1.3900 . ?
C245 H245 0.9500 . ?
C246 C247 1.3900 . ?
C246 H246 0.9500 . ?
C247 H247 0.9500 . ?
C152 C153 1.194(16) . ?
C153 C154 1.401(17) . ?
C154 C159 1.389(17) . ?
C154 C155 1.400(18) . ?
C155 C156 1.344(18) . ?
C155 H155 0.9500 . ?
C156 C157 1.417(19) . ?
C156 H156 0.9500 . ?
C157 C158 1.34(2) . ?
C158 C159 1.412(18) . ?
C158 H158 0.9500 . ?
C159 H159 0.9500 . ?
C160 C161 1.42(2) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C161 C162 1.59(2) . ?
C161 H16C 0.9900 . ?
C161 H16D 0.9900 . ?
C162 C163 1.46(2) . ?
C162 H16E 0.9900 . ?
C162 H16F 0.9900 . ?
C163 C164 1.54(2) . ?
C163 H16G 0.9900 . ?
C163 H16H 0.9900 . ?
C164 C165 1.62(2) . ?
C164 H16I 0.9900 . ?
C164 H16J 0.9900 . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C165 H16M 0.9800 . ?
C166 C167 1.51(2) . ?
C166 H16N 0.9900 . ?
C166 H16O 0.9900 . ?
C167 C168 1.49(2) . ?
C167 H16P 0.9900 . ?
C167 H16Q 0.9900 . ?
C168 C169 1.58(3) . ?
C168 H16R 0.9900 . ?
C168 H16S 0.9900 . ?
C169 C170 1.49(3) . ?
C169 H16T 0.9900 . ?
C169 H16U 0.9900 . ?
C170 C171 1.58(2) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
S201 O203 1.415(8) . ?
S201 O201 1.426(7) . ?
S201 O202 1.436(8) . ?
S201 C201 1.556(14) . ?
C201 F202 1.392(15) . ?
C201 F201 1.427(15) . ?
C201 F203 1.457(15) . ?
S301 O301 1.420(10) . ?
S301 O303 1.441(10) . ?
S301 O302 1.449(11) . ?
S301 C301 1.745(17) . ?
C301 F302 1.29(2) . ?
C301 F301 1.360(19) . ?
C301 F303 1.37(2) . ?
S401 O401 1.355(14) . ?
S401 C401 1.410(10) . ?
S401 O403 1.489(14) . ?
S401 O402 1.490(14) . ?
C401 F402 1.337(12) . ?
C401 F403 1.514(13) . ?
C401 F401 1.527(14) . ?
S451 O453 1.381(16) . ?
S451 C451 1.410(10) . ?
S451 O451 1.480(16) . ?
S451 O452 1.506(15) . ?
C451 F452 1.330(12) . ?
C451 F451 1.441(12) . ?
C451 F453 1.625(13) . ?
C501 O501 1.418(18) . ?
C501 H50C 0.9800 . ?
C501 H50D 0.9800 . ?
C501 H50E 0.9800 . ?
O501 H501 0.8400 . ?
C601 O601 1.39(2) . ?
C601 H60A 0.9800 . ?
C601 H60B 0.9800 . ?
C601 H60C 0.9800 . ?
O601 H601 0.8400 . ?
C701 O701 1.46(2) . ?
C701 H70A 0.9800 . ?
C701 H70B 0.9800 . ?
C701 H70C 0.9800 . ?
O701 H701 0.8400 . ?
C801 O801 1.30(3) . ?
C801 H80A 0.9800 . ?
C801 H80B 0.9800 . ?
C801 H80C 0.9800 . ?
O801 H801 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Er1 O5 76.9(2) . . ?
O3 Er1 O1 79.0(3) . . ?
O5 Er1 O1 78.8(2) . . ?
O3 Er1 O6 146.3(2) . . ?
O5 Er1 O6 128.7(2) . . ?
O1 Er1 O6 85.0(3) . . ?
O3 Er1 O2 86.5(2) . . ?
O5 Er1 O2 144.5(2) . . ?
O1 Er1 O2 128.8(2) . . ?
O6 Er1 O2 80.8(2) . . ?
O3 Er1 O4 129.2(2) . . ?
O5 Er1 O4 88.8(3) . . ?
O1 Er1 O4 145.9(3) . . ?
O6 Er1 O4 78.2(3) . . ?
O2 Er1 O4 77.6(2) . . ?
O3 Er1 N62 65.2(3) . . ?
O5 Er1 N62 73.4(2) . . ?
O1 Er1 N62 138.5(3) . . ?
O6 Er1 N62 136.5(3) . . ?
O2 Er1 N62 71.2(2) . . ?
O4 Er1 N62 64.0(3) . . ?
O3 Er1 N122 135.1(2) . . ?
O5 Er1 N122 64.0(2) . . ?
O1 Er1 N122 72.7(3) . . ?
O6 Er1 N122 64.7(2) . . ?
O2 Er1 N122 138.4(3) . . ?
O4 Er1 N122 73.3(3) . . ?
N62 Er1 N122 119.0(3) . . ?
O3 Er1 N2 73.4(3) . . ?
O5 Er1 N2 135.9(3) . . ?
O1 Er1 N2 64.1(2) . . ?
O6 Er1 N2 73.0(3) . . ?
O2 Er1 N2 64.7(2) . . ?
O4 Er1 N2 135.3(3) . . ?
N62 Er1 N2 120.0(3) . . ?
N122 Er1 N2 121.0(2) . . ?
C13 N1 C11 118.7(9) . . ?
C14 N2 C18 117.7(8) . . ?
C14 N2 Er1 121.6(6) . . ?
C18 N2 Er1 120.6(6) . . ?
C19 N3 C20 117.2(8) . . ?
C37 N4 C40 121.8(13) . . ?
C37 N4 C46 119.2(12) . . ?
C40 N4 C46 118.8(12) . . ?
C73 N61 C71 119.2(10) . . ?
C78 N62 C74 115.3(9) . . ?
C78 N62 Er1 122.7(8) . . ?
C74 N62 Er1 122.0(7) . . ?
C79 N63 C80 119.7(9) . . ?
C97 N64 C106 118.0(19) . . ?
C97 N64 C100 121(2) . . ?
C106 N64 C100 120.5(18) . . ?
C133 N121 C131 118.0(8) . . ?
C138 N122 C134 118.8(8) . . ?
C138 N122 Er1 119.9(6) . . ?
C134 N122 Er1 121.3(6) . . ?
C139 N123 C240 114.9(19) . . ?
C139 N123 C140 116.8(15) . . ?
C157 N124 C166 118.9(13) . . ?
C157 N124 C160 121.8(14) . . ?
C166 N124 C160 115.2(14) . . ?
C13 O1 Er1 124.9(6) . . ?
C19 O2 Er1 125.2(6) . . ?
C73 O3 Er1 124.1(7) . . ?
C79 O4 Er1 123.7(7) . . ?
C133 O5 Er1 125.8(6) . . ?
C139 O6 Er1 123.9(6) . . ?
C2 C1 C6 117.0(12) . . ?
C2 C1 C10 123.5(12) . . ?
C6 C1 C10 119.5(11) . . ?
C3 C2 C1 121.6(14) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 121.1(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.2(13) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.4(15) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.7(14) . . ?
C1 C6 C7 118.6(11) . . ?
C5 C6 C7 121.7(14) . . ?
C8 C7 C6 121.5(14) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 118.9(15) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 122.8(13) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C1 118.6(11) . . ?
C9 C10 C11 121.5(11) . . ?
C1 C10 C11 119.9(11) . . ?
C10 C11 N1 112.6(10) . . ?
C10 C11 C12 111.0(10) . . ?
N1 C11 C12 108.4(10) . . ?
C10 C11 H11 108.2 . . ?
N1 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 N1 121.0(9) . . ?
O1 C13 C14 119.2(9) . . ?
N1 C13 C14 119.8(9) . . ?
N2 C14 C15 124.3(9) . . ?
N2 C14 C13 110.0(8) . . ?
C15 C14 C13 125.7(9) . . ?
C14 C15 C16 117.9(9) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C32 118.5(10) . . ?
C17 C16 C15 117.6(9) . . ?
C32 C16 C15 123.8(10) . . ?
C16 C17 C18 119.8(9) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N2 C18 C17 122.6(9) . . ?
N2 C18 C19 111.7(8) . . ?
C17 C18 C19 125.7(9) . . ?
O2 C19 N3 124.6(9) . . ?
O2 C19 C18 117.5(8) . . ?
N3 C19 C18 117.9(8) . . ?
C21 C20 N3 107.5(8) . . ?
C21 C20 C22 112.4(8) . . ?
N3 C20 C22 109.3(9) . . ?
C21 C20 H20 109.2 . . ?
N3 C20 H20 109.2 . . ?
C22 C20 H20 109.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C31 119.1(11) . . ?
C23 C22 C20 122.6(10) . . ?
C31 C22 C20 118.2(10) . . ?
C22 C23 C24 121.4(12) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 120.6(14) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.2(13) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 121.4(14) . . ?
C25 C26 C31 118.6(11) . . ?
C27 C26 C31 120.1(15) . . ?
C28 C27 C26 120.4(16) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 121.4(13) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 118.4(16) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 121.6(15) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C30 118.2(11) . . ?
C26 C31 C22 119.1(12) . . ?
C30 C31 C22 122.7(12) . . ?
C33 C32 C16 173.2(12) . . ?
C32 C33 C34 178.9(15) . . ?
C39 C34 C35 117.6(11) . . ?
C39 C34 C33 121.5(11) . . ?
C35 C34 C33 120.9(11) . . ?
C36 C35 C34 120.7(13) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 122.6(13) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 N4 120.1(12) . . ?
C36 C37 C38 117.3(11) . . ?
N4 C37 C38 122.6(12) . . ?
C39 C38 C37 119.7(12) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C34 122.0(11) . . ?
C38 C39 H39 119.0 . . ?
C34 C39 H39 119.0 . . ?
N4 C40 C41 111(2) . . ?
N4 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
N4 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 C40 112(2) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C43 106(2) . . ?
C41 C42 H42A 110.5 . . ?
C43 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
C43 C42 H42B 110.5 . . ?
H42A C42 H42B 108.6 . . ?
C44 C43 C42 113(2) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C45 C44 C43 114(2) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C47 114.1(17) . . ?
N4 C46 H46A 108.7 . . ?
C47 C46 H46A 108.7 . . ?
N4 C46 H46B 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C48 C47 C46 112(2) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 114(2) . . ?
C47 C48 H48A 108.8 . . ?
C49 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C49 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C48 105(2) . . ?
C50 C49 H49A 110.8 . . ?
C48 C49 H49A 110.8 . . ?
C50 C49 H49B 110.8 . . ?
C48 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
C51 C50 C49 105(3) . . ?
C51 C50 H50A 110.7 . . ?
C49 C50 H50A 110.7 . . ?
C51 C50 H50B 110.7 . . ?
C49 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C70 C61 C66 121.2(13) . . ?
C70 C61 C62 122.4(13) . . ?
C66 C61 C62 116.3(12) . . ?
C63 C62 C61 118.8(17) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 125.6(19) . . ?
C62 C63 H63 117.2 . . ?
C64 C63 H63 117.2 . . ?
C63 C64 C65 119.4(15) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C64 C65 C66 119.7(17) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C67 117.4(12) . . ?
C61 C66 C65 120.1(16) . . ?
C67 C66 C65 122.5(15) . . ?
C68 C67 C66 121.6(15) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C67 C68 C69 119.7(15) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C70 C69 C68 121.8(13) . . ?
C70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C69 C70 C61 118.2(13) . . ?
C69 C70 C71 119.5(11) . . ?
C61 C70 C71 122.1(12) . . ?
N61 C71 C72 108.1(11) . . ?
N61 C71 C70 113.8(11) . . ?
C72 C71 C70 111.6(13) . . ?
N61 C71 H71 107.7 . . ?
C72 C71 H71 107.7 . . ?
C70 C71 H71 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O3 C73 N61 121.8(11) . . ?
O3 C73 C74 119.4(10) . . ?
N61 C73 C74 118.8(10) . . ?
N62 C74 C75 124.9(11) . . ?
N62 C74 C73 109.1(9) . . ?
C75 C74 C73 125.9(12) . . ?
C76 C75 C74 117.2(11) . . ?
C75 C76 C77 119.9(10) . . ?
C75 C76 C92 120.6(12) . . ?
C77 C76 C92 119.4(12) . . ?
C78 C77 C76 116.0(12) . . ?
N62 C78 C77 126.6(12) . . ?
N62 C78 C79 109.2(9) . . ?
C77 C78 C79 124.2(12) . . ?
O4 C79 N63 120.7(11) . . ?
O4 C79 C78 120.3(10) . . ?
N63 C79 C78 119.0(9) . . ?
N63 C80 C81 109.9(10) . . ?
N63 C80 C82 110.4(11) . . ?
C81 C80 C82 111.0(12) . . ?
N63 C80 H80 108.5 . . ?
C81 C80 H80 108.5 . . ?
C82 C80 H80 108.5 . . ?
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 . . ?
C83 C82 C91 119.5(13) . . ?
C83 C82 C80 120.7(12) . . ?
C91 C82 C80 119.6(12) . . ?
C82 C83 C84 121.0(13) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C85 C84 C83 118.5(14) . . ?
C85 C84 H84 120.8 . . ?
C83 C84 H84 120.8 . . ?
C84 C85 C86 121.9(14) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 H85 119.1 . . ?
C85 C86 C91 120.0(13) . . ?
C85 C86 C87 122.0(15) . . ?
C91 C86 C87 117.9(15) . . ?
C88 C87 C86 123.1(18) . . ?
C88 C87 H87 118.4 . . ?
C86 C87 H87 118.4 . . ?
C87 C88 C89 118.1(15) . . ?
C87 C88 H88 120.9 . . ?
C89 C88 H88 120.9 . . ?
C90 C89 C88 122.3(17) . . ?
C90 C89 H89 118.8 . . ?
C88 C89 H89 118.8 . . ?
C89 C90 C91 118.6(17) . . ?
C89 C90 H90 120.7 . . ?
C91 C90 H90 120.7 . . ?
C86 C91 C82 119.1(13) . . ?
C86 C91 C90 119.9(13) . . ?
C82 C91 C90 120.9(14) . . ?
C93 C92 C76 172.9(14) . . ?
C92 C93 C94 176.4(15) . . ?
C95 C94 C99 117.3(12) . . ?
C95 C94 C93 121.9(15) . . ?
C99 C94 C93 120.8(14) . . ?
C94 C95 C96 116.2(19) . . ?
C94 C95 H95 121.9 . . ?
C96 C95 H95 121.9 . . ?
C97 C96 C95 123.9(19) . . ?
C97 C96 H96 118.0 . . ?
C95 C96 H96 118.0 . . ?
C96 C97 C98 118.8(14) . . ?
C96 C97 N64 117(2) . . ?
C98 C97 N64 124.1(19) . . ?
C99 C98 C97 117.8(18) . . ?
C99 C98 H98 121.1 . . ?
C97 C98 H98 121.1 . . ?
C98 C99 C94 125.6(17) . . ?
C98 C99 H99 117.2 . . ?
C94 C99 H99 117.2 . . ?
N64 C100 C101 98(2) . . ?
N64 C100 H10A 112.2 . . ?
C101 C100 H10A 112.2 . . ?
N64 C100 H10B 112.2 . . ?
C101 C100 H10B 112.2 . . ?
H10A C100 H10B 109.8 . . ?
C102 C101 C100 97(2) . . ?
C102 C101 H10C 112.3 . . ?
C100 C101 H10C 112.3 . . ?
C102 C101 H10D 112.3 . . ?
C100 C101 H10D 112.3 . . ?
H10C C101 H10D 109.9 . . ?
C103 C102 C101 113(2) . . ?
C103 C102 H10E 109.1 . . ?
C101 C102 H10E 109.1 . . ?
C103 C102 H10F 109.1 . . ?
C101 C102 H10F 109.1 . . ?
H10E C102 H10F 107.8 . . ?
C102 C103 C104 117(2) . . ?
C102 C103 H10G 108.0 . . ?
C104 C103 H10G 108.0 . . ?
C102 C103 H10H 108.0 . . ?
C104 C103 H10H 108.0 . . ?
H10G C103 H10H 107.3 . . ?
C103 C104 C105 113(2) . . ?
C103 C104 H10I 108.9 . . ?
C105 C104 H10I 108.9 . . ?
C103 C104 H10J 108.9 . . ?
C105 C104 H10J 108.9 . . ?
H10I C104 H10J 107.7 . . ?
C104 C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C104 C105 H10M 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C107 C106 N64 114.0(19) . . ?
C107 C106 H10N 108.8 . . ?
N64 C106 H10N 108.8 . . ?
C107 C106 H10O 108.8 . . ?
N64 C106 H10O 108.8 . . ?
H10N C106 H10O 107.7 . . ?
C106 C107 C108 117(2) . . ?
C106 C107 H10P 108.2 . . ?
C108 C107 H10P 108.2 . . ?
C106 C107 H10Q 108.2 . . ?
C108 C107 H10Q 108.2 . . ?
H10P C107 H10Q 107.3 . . ?
C109 C108 C107 112.3(17) . . ?
C109 C108 H10R 109.1 . . ?
C107 C108 H10R 109.1 . . ?
C109 C108 H10S 109.1 . . ?
C107 C108 H10S 109.1 . . ?
H10R C108 H10S 107.9 . . ?
C108 C109 C110 113.9(18) . . ?
C108 C109 H10T 108.8 . . ?
C110 C109 H10T 108.8 . . ?
C108 C109 H10U 108.8 . . ?
C110 C109 H10U 108.8 . . ?
H10T C109 H10U 107.7 . . ?
C111 C110 C109 112.4(16) . . ?
C111 C110 H11A 109.1 . . ?
C109 C110 H11A 109.1 . . ?
C111 C110 H11B 109.1 . . ?
C109 C110 H11B 109.1 . . ?
H11A C110 H11B 107.8 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C122 C121 C126 119.1(13) . . ?
C122 C121 C130 124.0(12) . . ?
C126 C121 C130 116.9(14) . . ?
C123 C122 C121 121.2(15) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C122 C123 C124 119.9(18) . . ?
C122 C123 H123 120.1 . . ?
C124 C123 H123 120.1 . . ?
C125 C124 C123 118.7(15) . . ?
C125 C124 H124 120.7 . . ?
C123 C124 H124 120.7 . . ?
C124 C125 C126 124.0(16) . . ?
C124 C125 H125 118.0 . . ?
C126 C125 H125 118.0 . . ?
C125 C126 C121 117.1(17) . . ?
C125 C126 C127 124.3(15) . . ?
C121 C126 C127 118.6(13) . . ?
C128 C127 C126 120.1(15) . . ?
C128 C127 H127 119.9 . . ?
C126 C127 H127 119.9 . . ?
C127 C128 C129 124.3(17) . . ?
C127 C128 H128 117.8 . . ?
C129 C128 H128 117.8 . . ?
C130 C129 C128 118.6(13) . . ?
C130 C129 H129 120.7 . . ?
C128 C129 H129 120.7 . . ?
C129 C130 C121 121.4(11) . . ?
C129 C130 C131 121.3(11) . . ?
C121 C130 C131 117.3(12) . . ?
N121 C131 C130 110.3(10) . . ?
N121 C131 C132 107.0(9) . . ?
C130 C131 C132 113.0(9) . . ?
N121 C131 H131 108.8 . . ?
C130 C131 H131 108.8 . . ?
C132 C131 H131 108.8 . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O5 C133 N121 122.5(9) . . ?
O5 C133 C134 117.9(8) . . ?
N121 C133 C134 119.5(9) . . ?
N122 C134 C135 122.6(9) . . ?
N122 C134 C133 110.8(8) . . ?
C135 C134 C133 126.7(8) . . ?
C134 C135 C136 119.6(8) . . ?
C135 C136 C137 117.6(9) . . ?
C135 C136 C152 122.9(9) . . ?
C137 C136 C152 119.5(9) . . ?
C138 C137 C136 119.4(10) . . ?
N122 C138 C137 121.9(8) . . ?
N122 C138 C139 111.3(10) . . ?
C137 C138 C139 126.8(10) . . ?
O6 C139 N123 122.4(9) . . ?
O6 C139 C138 120.1(10) . . ?
N123 C139 C138 117.5(11) . . ?
C142 C140 N123 115.1(16) . . ?
C142 C140 C141 111(2) . . ?
N123 C140 C141 99.8(17) . . ?
C142 C140 H140 110.1 . . ?
N123 C140 H140 110.1 . . ?
C141 C140 H140 110.1 . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C151 C142 C143 120.0 . . ?
C151 C142 C140 115.0(11) . . ?
C143 C142 C140 124.9(10) . . ?
C142 C151 C150 120.0 . . ?
C142 C151 H151 120.0 . . ?
C150 C151 H151 120.0 . . ?
C149 C150 C151 120.0 . . ?
C149 C150 H150 120.0 . . ?
C151 C150 H150 120.0 . . ?
C150 C149 C148 120.0 . . ?
C150 C149 H149 120.0 . . ?
C148 C149 H149 120.0 . . ?
C143 C148 C149 120.0 . . ?
C143 C148 C147 120.0 . . ?
C149 C148 C147 120.0 . . ?
C148 C143 C144 120.0 . . ?
C148 C143 C142 120.0 . . ?
C144 C143 C142 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C145 C144 H144 120.0 . . ?
C146 C145 C144 120.0 . . ?
C146 C145 H145 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C146 C147 120.0 . . ?
C145 C146 H146 120.0 . . ?
C147 C146 H146 120.0 . . ?
C146 C147 C148 120.0 . . ?
C146 C147 H147 120.0 . . ?
C148 C147 H147 120.0 . . ?
C242 C240 N123 111.5(18) . . ?
C242 C240 C241 111(2) . . ?
N123 C240 C241 118(3) . . ?
C242 C240 H240 105.0 . . ?
N123 C240 H240 105.0 . . ?
C241 C240 H240 105.0 . . ?
C240 C241 H24A 109.5 . . ?
C240 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C240 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C251 C242 C243 120.0 . . ?
C251 C242 C240 121.4(15) . . ?
C243 C242 C240 118.5(14) . . ?
C242 C251 C250 120.0 . . ?
C242 C251 H251 120.0 . . ?
C250 C251 H251 120.0 . . ?
C249 C250 C251 120.0 . . ?
C249 C250 H250 120.0 . . ?
C251 C250 H250 120.0 . . ?
C250 C249 C248 120.0 . . ?
C250 C249 H249 120.0 . . ?
C248 C249 H249 120.0 . . ?
C243 C248 C249 120.0 . . ?
C243 C248 C247 120.0 . . ?
C249 C248 C247 120.0 . . ?
C244 C243 C248 120.0 . . ?
C244 C243 C242 120.0 . . ?
C248 C243 C242 120.0 . . ?
C243 C244 C245 120.0 . . ?
C243 C244 H244 120.0 . . ?
C245 C244 H244 120.0 . . ?
C246 C245 C244 120.0 . . ?
C246 C245 H245 120.0 . . ?
C244 C245 H245 120.0 . . ?
C245 C246 C247 120.0 . . ?
C245 C246 H246 120.0 . . ?
C247 C246 H246 120.0 . . ?
C246 C247 C248 120.0 . . ?
C246 C247 H247 120.0 . . ?
C248 C247 H247 120.0 . . ?
C153 C152 C136 174.5(12) . . ?
C152 C153 C154 176.3(13) . . ?
C159 C154 C153 121.2(12) . . ?
C159 C154 C155 117.5(11) . . ?
C153 C154 C155 121.3(11) . . ?
C156 C155 C154 122.1(12) . . ?
C156 C155 H155 119.0 . . ?
C154 C155 H155 119.0 . . ?
C155 C156 C157 120.4(13) . . ?
C155 C156 H156 119.8 . . ?
C157 C156 H156 119.8 . . ?
C158 C157 N124 122.5(13) . . ?
C158 C157 C156 118.6(13) . . ?
N124 C157 C156 118.8(13) . . ?
C157 C158 C159 121.5(13) . . ?
C157 C158 H158 119.3 . . ?
C159 C158 H158 119.3 . . ?
C154 C159 C158 119.9(13) . . ?
C154 C159 H159 120.1 . . ?
C158 C159 H159 120.1 . . ?
C161 C160 N124 103(2) . . ?
C161 C160 H16A 111.1 . . ?
N124 C160 H16A 111.1 . . ?
C161 C160 H16B 111.1 . . ?
N124 C160 H16B 111.1 . . ?
H16A C160 H16B 109.1 . . ?
C160 C161 C162 107(2) . . ?
C160 C161 H16C 110.4 . . ?
C162 C161 H16C 110.4 . . ?
C160 C161 H16D 110.4 . . ?
C162 C161 H16D 110.4 . . ?
H16C C161 H16D 108.6 . . ?
C163 C162 C161 116.3(17) . . ?
C163 C162 H16E 108.2 . . ?
C161 C162 H16E 108.2 . . ?
C163 C162 H16F 108.2 . . ?
C161 C162 H16F 108.2 . . ?
H16E C162 H16F 107.4 . . ?
C162 C163 C164 116.7(19) . . ?
C162 C163 H16G 108.1 . . ?
C164 C163 H16G 108.1 . . ?
C162 C163 H16H 108.1 . . ?
C164 C163 H16H 108.1 . . ?
H16G C163 H16H 107.3 . . ?
C163 C164 C165 103.2(17) . . ?
C163 C164 H16I 111.1 . . ?
C165 C164 H16I 111.1 . . ?
C163 C164 H16J 111.1 . . ?
C165 C164 H16J 111.1 . . ?
H16I C164 H16J 109.1 . . ?
C164 C165 H16K 109.5 . . ?
C164 C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
C164 C165 H16M 109.5 . . ?
H16K C165 H16M 109.5 . . ?
H16L C165 H16M 109.5 . . ?
N124 C166 C167 114.4(15) . . ?
N124 C166 H16N 108.7 . . ?
C167 C166 H16N 108.7 . . ?
N124 C166 H16O 108.7 . . ?
C167 C166 H16O 108.7 . . ?
H16N C166 H16O 107.6 . . ?
C168 C167 C166 113.1(15) . . ?
C168 C167 H16P 109.0 . . ?
C166 C167 H16P 109.0 . . ?
C168 C167 H16Q 109.0 . . ?
C166 C167 H16Q 109.0 . . ?
H16P C167 H16Q 107.8 . . ?
C167 C168 C169 111.4(17) . . ?
C167 C168 H16R 109.3 . . ?
C169 C168 H16R 109.3 . . ?
C167 C168 H16S 109.3 . . ?
C169 C168 H16S 109.3 . . ?
H16R C168 H16S 108.0 . . ?
C170 C169 C168 114(2) . . ?
C170 C169 H16T 108.8 . . ?
C168 C169 H16T 108.8 . . ?
C170 C169 H16U 108.8 . . ?
C168 C169 H16U 108.8 . . ?
H16T C169 H16U 107.7 . . ?
C169 C170 C171 112(2) . . ?
C169 C170 H17A 109.2 . . ?
C171 C170 H17A 109.2 . . ?
C169 C170 H17B 109.2 . . ?
C171 C170 H17B 109.2 . . ?
H17A C170 H17B 107.9 . . ?
C170 C171 H17C 109.5 . . ?
C170 C171 H17D 109.5 . . ?
H17C C171 H17D 109.5 . . ?
C170 C171 H17E 109.5 . . ?
H17C C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
O203 S201 O201 114.8(5) . . ?
O203 S201 O202 116.4(6) . . ?
O201 S201 O202 114.6(6) . . ?
O203 S201 C201 106.2(7) . . ?
O201 S201 C201 100.9(7) . . ?
O202 S201 C201 101.1(6) . . ?
F202 C201 F201 97.4(10) . . ?
F202 C201 F203 95.9(11) . . ?
F201 C201 F203 93.3(11) . . ?
F202 C201 S201 124.1(11) . . ?
F201 C201 S201 121.4(11) . . ?
F203 C201 S201 117.9(10) . . ?
O301 S301 O303 113.0(7) . . ?
O301 S301 O302 116.0(7) . . ?
O303 S301 O302 116.7(7) . . ?
O301 S301 C301 105.5(8) . . ?
O303 S301 C301 102.0(7) . . ?
O302 S301 C301 101.0(9) . . ?
F302 C301 F301 105.8(16) . . ?
F302 C301 F303 107.3(15) . . ?
F301 C301 F303 105.3(15) . . ?
F302 C301 S301 114.8(14) . . ?
F301 C301 S301 111.5(12) . . ?
F303 C301 S301 111.5(13) . . ?
O401 S401 C401 102.3(10) . . ?
O401 S401 O403 122.0(10) . . ?
C401 S401 O403 91.3(8) . . ?
O401 S401 O402 121.7(10) . . ?
C401 S401 O402 91.8(9) . . ?
O403 S401 O402 113.7(9) . . ?
F402 C401 S401 142.6(13) . . ?
F402 C401 F403 86.7(11) . . ?
S401 C401 F403 121.1(8) . . ?
F402 C401 F401 86.6(11) . . ?
S401 C401 F401 119.2(9) . . ?
F403 C401 F401 82.1(10) . . ?
O453 S451 C451 99.7(11) . . ?
O453 S451 O451 122.5(11) . . ?
C451 S451 O451 92.0(10) . . ?
O453 S451 O452 121.6(11) . . ?
C451 S451 O452 91.3(9) . . ?
O451 S451 O452 114.1(10) . . ?
F452 C451 S451 142.6(10) . . ?
F452 C451 F451 87.3(10) . . ?
S451 C451 F451 129.4(9) . . ?
F452 C451 F453 79.1(10) . . ?
S451 C451 F453 113.6(8) . . ?
F451 C451 F453 75.6(9) . . ?
O501 C501 H50C 109.5 . . ?
O501 C501 H50D 109.5 . . ?
H50C C501 H50D 109.5 . . ?
O501 C501 H50E 109.5 . . ?
H50C C501 H50E 109.5 . . ?
H50D C501 H50E 109.5 . . ?
C501 O501 H501 109.5 . . ?
O601 C601 H60A 109.5 . . ?
O601 C601 H60B 109.5 . . ?
H60A C601 H60B 109.5 . . ?
O601 C601 H60C 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
C601 O601 H601 109.5 . . ?
O701 C701 H70A 109.5 . . ?
O701 C701 H70B 109.5 . . ?
H70A C701 H70B 109.5 . . ?
O701 C701 H70C 109.5 . . ?
H70A C701 H70C 109.5 . . ?
H70B C701 H70C 109.5 . . ?
C701 O701 H701 109.5 . . ?
O801 C801 H80A 109.5 . . ?
O801 C801 H80B 109.5 . . ?
H80A C801 H80B 109.5 . . ?
O801 C801 H80C 109.5 . . ?
H80A C801 H80C 109.5 . . ?
H80B C801 H80C 109.5 . . ?
C801 O801 H801 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
C6 C1 C2 C3 -0.6(15) . . . . ?
C10 C1 C2 C3 176.9(10) . . . . ?
C1 C2 C3 C4 2.3(18) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 -0.5(19) . . . . ?
C2 C1 C6 C5 -1.5(15) . . . . ?
C10 C1 C6 C5 -179.1(10) . . . . ?
C2 C1 C6 C7 178.4(10) . . . . ?
C10 C1 C6 C7 0.8(15) . . . . ?
C4 C5 C6 C1 2.1(17) . . . . ?
C4 C5 C6 C7 -177.8(12) . . . . ?
C1 C6 C7 C8 -2.4(19) . . . . ?
C5 C6 C7 C8 177.5(13) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 C1 -2.5(18) . . . . ?
C8 C9 C10 C11 175.9(12) . . . . ?
C2 C1 C10 C9 -175.9(10) . . . . ?
C6 C1 C10 C9 1.6(15) . . . . ?
C2 C1 C10 C11 5.7(15) . . . . ?
C6 C1 C10 C11 -176.8(9) . . . . ?
C9 C10 C11 N1 28.9(15) . . . . ?
C1 C10 C11 N1 -152.7(9) . . . . ?
C9 C10 C11 C12 -92.8(13) . . . . ?
C1 C10 C11 C12 85.5(13) . . . . ?
C13 N1 C11 C10 76.1(13) . . . . ?
C13 N1 C11 C12 -160.7(12) . . . . ?
Er1 O1 C13 N1 -177.7(7) . . . . ?
Er1 O1 C13 C14 4.7(14) . . . . ?
C11 N1 C13 O1 -2.0(16) . . . . ?
C11 N1 C13 C14 175.6(10) . . . . ?
C18 N2 C14 C15 -0.8(16) . . . . ?
Er1 N2 C14 C15 -178.0(8) . . . . ?
C18 N2 C14 C13 177.7(9) . . . . ?
Er1 N2 C14 C13 0.6(11) . . . . ?
O1 C13 C14 N2 -3.2(14) . . . . ?
N1 C13 C14 N2 179.2(10) . . . . ?
O1 C13 C14 C15 175.3(11) . . . . ?
N1 C13 C14 C15 -2.3(17) . . . . ?
N2 C14 C15 C16 2.0(17) . . . . ?
C13 C14 C15 C16 -176.4(10) . . . . ?
C14 C15 C16 C17 -2.1(17) . . . . ?
C14 C15 C16 C32 -179.6(12) . . . . ?
C32 C16 C17 C18 178.9(11) . . . . ?
C15 C16 C17 C18 1.2(17) . . . . ?
C14 N2 C18 C17 -0.2(15) . . . . ?
Er1 N2 C18 C17 177.0(8) . . . . ?
C14 N2 C18 C19 -179.5(9) . . . . ?
Er1 N2 C18 C19 -2.3(11) . . . . ?
C16 C17 C18 N2 -0.1(17) . . . . ?
C16 C17 C18 C19 179.1(10) . . . . ?
Er1 O2 C19 N3 -171.3(8) . . . . ?
Er1 O2 C19 C18 6.0(13) . . . . ?
C20 N3 C19 O2 0.4(16) . . . . ?
C20 N3 C19 C18 -176.9(9) . . . . ?
N2 C18 C19 O2 -2.1(13) . . . . ?
C17 C18 C19 O2 178.6(10) . . . . ?
N2 C18 C19 N3 175.4(10) . . . . ?
C17 C18 C19 N3 -3.9(16) . . . . ?
C19 N3 C20 C21 -156.6(10) . . . . ?
C19 N3 C20 C22 81.2(12) . . . . ?
C21 C20 C22 C23 -95.7(13) . . . . ?
N3 C20 C22 C23 23.5(14) . . . . ?
C21 C20 C22 C31 80.9(12) . . . . ?
N3 C20 C22 C31 -159.9(9) . . . . ?
C31 C22 C23 C24 0.5(18) . . . . ?
C20 C22 C23 C24 177.0(11) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C25 C26 C27 179.8(14) . . . . ?
C24 C25 C26 C31 1(2) . . . . ?
C25 C26 C27 C28 179.9(15) . . . . ?
C31 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 1(3) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C25 C26 C31 C30 -179.7(12) . . . . ?
C27 C26 C31 C30 1.2(18) . . . . ?
C25 C26 C31 C22 -1.7(17) . . . . ?
C27 C26 C31 C22 179.1(12) . . . . ?
C29 C30 C31 C26 -0.2(19) . . . . ?
C29 C30 C31 C22 -178.1(13) . . . . ?
C23 C22 C31 C26 1.2(16) . . . . ?
C20 C22 C31 C26 -175.5(9) . . . . ?
C23 C22 C31 C30 179.0(11) . . . . ?
C20 C22 C31 C30 2.4(15) . . . . ?
C39 C34 C35 C36 -2(2) . . . . ?
C33 C34 C35 C36 175.5(16) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C35 C36 C37 N4 -177.1(18) . . . . ?
C35 C36 C37 C38 3(3) . . . . ?
C40 N4 C37 C36 -4(3) . . . . ?
C46 N4 C37 C36 -179(2) . . . . ?
C40 N4 C37 C38 176(2) . . . . ?
C46 N4 C37 C38 1(3) . . . . ?
C36 C37 C38 C39 -3(3) . . . . ?
N4 C37 C38 C39 177.3(18) . . . . ?
C37 C38 C39 C34 0(3) . . . . ?
C35 C34 C39 C38 2(2) . . . . ?
C33 C34 C39 C38 -175.3(16) . . . . ?
C37 N4 C40 C41 80(3) . . . . ?
C46 N4 C40 C41 -105(2) . . . . ?
N4 C40 C41 C42 -167.7(17) . . . . ?
C40 C41 C42 C43 -174(2) . . . . ?
C41 C42 C43 C44 -159(2) . . . . ?
C42 C43 C44 C45 -84(4) . . . . ?
C37 N4 C46 C47 84(2) . . . . ?
C40 N4 C46 C47 -91(2) . . . . ?
N4 C46 C47 C48 178.3(14) . . . . ?
C46 C47 C48 C49 -175.4(17) . . . . ?
C47 C48 C49 C50 170.5(18) . . . . ?
C48 C49 C50 C51 -179(2) . . . . ?
C70 C61 C62 C63 175.8(15) . . . . ?
C66 C61 C62 C63 -1(2) . . . . ?
C61 C62 C63 C64 2(3) . . . . ?
C62 C63 C64 C65 0(3) . . . . ?
C63 C64 C65 C66 -3(2) . . . . ?
C70 C61 C66 C67 0(2) . . . . ?
C62 C61 C66 C67 176.8(13) . . . . ?
C70 C61 C66 C65 -178.6(13) . . . . ?
C62 C61 C66 C65 -1.7(19) . . . . ?
C64 C65 C66 C61 4(2) . . . . ?
C64 C65 C66 C67 -174.8(15) . . . . ?
C61 C66 C67 C68 2(2) . . . . ?
C65 C66 C67 C68 -179.1(15) . . . . ?
C66 C67 C68 C69 -3(2) . . . . ?
C67 C68 C69 C70 0(2) . . . . ?
C68 C69 C70 C61 2(2) . . . . ?
C68 C69 C70 C71 177.0(12) . . . . ?
C66 C61 C70 C69 -2.0(19) . . . . ?
C62 C61 C70 C69 -178.7(13) . . . . ?
C66 C61 C70 C71 -176.9(12) . . . . ?
C62 C61 C70 C71 6(2) . . . . ?
C73 N61 C71 C72 -159.7(15) . . . . ?
C73 N61 C71 C70 75.6(16) . . . . ?
C69 C70 C71 N61 35.4(17) . . . . ?
C61 C70 C71 N61 -149.8(12) . . . . ?
C69 C70 C71 C72 -87.4(17) . . . . ?
C61 C70 C71 C72 87.4(17) . . . . ?
Er1 O3 C73 N61 -177.3(8) . . . . ?
Er1 O3 C73 C74 2.6(13) . . . . ?
C71 N61 C73 O3 -4.3(17) . . . . ?
C71 N61 C73 C74 175.8(11) . . . . ?
C78 N62 C74 C75 3.6(15) . . . . ?
Er1 N62 C74 C75 -178.5(8) . . . . ?
C78 N62 C74 C73 179.7(8) . . . . ?
Er1 N62 C74 C73 -2.4(11) . . . . ?
O3 C73 C74 N62 0.0(13) . . . . ?
N61 C73 C74 N62 179.9(10) . . . . ?
O3 C73 C74 C75 176.1(10) . . . . ?
N61 C73 C74 C75 -4.0(17) . . . . ?
N62 C74 C75 C76 -0.9(17) . . . . ?
C73 C74 C75 C76 -176.3(10) . . . . ?
C74 C75 C76 C77 -3.1(17) . . . . ?
C74 C75 C76 C92 178.0(11) . . . . ?
C75 C76 C77 C78 4.0(16) . . . . ?
C92 C76 C77 C78 -177.1(10) . . . . ?
C74 N62 C78 C77 -2.6(14) . . . . ?
Er1 N62 C78 C77 179.6(8) . . . . ?
C74 N62 C78 C79 179.4(9) . . . . ?
Er1 N62 C78 C79 1.6(10) . . . . ?
C76 C77 C78 N62 -1.1(16) . . . . ?
C76 C77 C78 C79 176.6(10) . . . . ?
Er1 O4 C79 N63 -175.1(7) . . . . ?
Er1 O4 C79 C78 5.0(14) . . . . ?
C80 N63 C79 O4 0.2(17) . . . . ?
C80 N63 C79 C78 -179.9(11) . . . . ?
N62 C78 C79 O4 -4.1(14) . . . . ?
C77 C78 C79 O4 177.8(10) . . . . ?
N62 C78 C79 N63 176.0(9) . . . . ?
C77 C78 C79 N63 -2.1(16) . . . . ?
C79 N63 C80 C81 -161.7(12) . . . . ?
C79 N63 C80 C82 75.6(14) . . . . ?
N63 C80 C82 C83 28.0(15) . . . . ?
C81 C80 C82 C83 -94.1(14) . . . . ?
N63 C80 C82 C91 -156.1(11) . . . . ?
C81 C80 C82 C91 81.8(14) . . . . ?
C91 C82 C83 C84 -0.5(18) . . . . ?
C80 C82 C83 C84 175.4(11) . . . . ?
C82 C83 C84 C85 0.8(18) . . . . ?
C83 C84 C85 C86 -1.4(19) . . . . ?
C84 C85 C86 C91 1.8(19) . . . . ?
C84 C85 C86 C87 178.4(12) . . . . ?
C85 C86 C87 C88 -175.3(15) . . . . ?
C91 C86 C87 C88 1(2) . . . . ?
C86 C87 C88 C89 -2(3) . . . . ?
C87 C88 C89 C90 2(3) . . . . ?
C88 C89 C90 C91 -2(2) . . . . ?
C85 C86 C91 C82 -1.5(18) . . . . ?
C87 C86 C91 C82 -178.2(11) . . . . ?
C85 C86 C91 C90 175.5(12) . . . . ?
C87 C86 C91 C90 -1.2(18) . . . . ?
C83 C82 C91 C86 0.9(17) . . . . ?
C80 C82 C91 C86 -175.1(11) . . . . ?
C83 C82 C91 C90 -176.1(11) . . . . ?
C80 C82 C91 C90 7.9(17) . . . . ?
C89 C90 C91 C86 1.6(19) . . . . ?
C89 C90 C91 C82 178.5(13) . . . . ?
C99 C94 C95 C96 -1(3) . . . . ?
C93 C94 C95 C96 178.5(17) . . . . ?
C94 C95 C96 C97 -4(3) . . . . ?
C95 C96 C97 C98 6(3) . . . . ?
C95 C96 C97 N64 -176(2) . . . . ?
C106 N64 C97 C96 178.2(19) . . . . ?
C100 N64 C97 C96 -1(3) . . . . ?
C106 N64 C97 C98 -4(3) . . . . ?
C100 N64 C97 C98 177.2(19) . . . . ?
C96 C97 C98 C99 -3(3) . . . . ?
N64 C97 C98 C99 179.4(15) . . . . ?
C97 C98 C99 C94 -3(3) . . . . ?
C95 C94 C99 C98 5(3) . . . . ?
C93 C94 C99 C98 -174.8(15) . . . . ?
C97 N64 C100 C101 -86(3) . . . . ?
C106 N64 C100 C101 95(3) . . . . ?
N64 C100 C101 C102 -165(3) . . . . ?
C100 C101 C102 C103 -178(3) . . . . ?
C101 C102 C103 C104 -62(4) . . . . ?
C102 C103 C104 C105 -75(4) . . . . ?
C97 N64 C106 C107 -82(2) . . . . ?
C100 N64 C106 C107 97(2) . . . . ?
N64 C106 C107 C108 -58(2) . . . . ?
C106 C107 C108 C109 -65(3) . . . . ?
C107 C108 C109 C110 -173.5(19) . . . . ?
C108 C109 C110 C111 -72(3) . . . . ?
C126 C121 C122 C123 -1(2) . . . . ?
C130 C121 C122 C123 178.0(13) . . . . ?
C121 C122 C123 C124 -1(2) . . . . ?
C122 C123 C124 C125 2(3) . . . . ?
C123 C124 C125 C126 -2(3) . . . . ?
C124 C125 C126 C121 1(2) . . . . ?
C124 C125 C126 C127 -176.4(17) . . . . ?
C122 C121 C126 C125 0.6(18) . . . . ?
C130 C121 C126 C125 -178.1(11) . . . . ?
C122 C121 C126 C127 177.8(12) . . . . ?
C130 C121 C126 C127 -0.9(17) . . . . ?
C125 C126 C127 C128 176.4(13) . . . . ?
C121 C126 C127 C128 -1(2) . . . . ?
C126 C127 C128 C129 1(2) . . . . ?
C127 C128 C129 C130 1(2) . . . . ?
C128 C129 C130 C121 -2.4(17) . . . . ?
C128 C129 C130 C131 177.2(10) . . . . ?
C122 C121 C130 C129 -176.2(12) . . . . ?
C126 C121 C130 C129 2.4(16) . . . . ?
C122 C121 C130 C131 4.2(16) . . . . ?
C126 C121 C130 C131 -177.2(10) . . . . ?
C133 N121 C131 C130 77.9(12) . . . . ?
C133 N121 C131 C132 -158.9(11) . . . . ?
C129 C130 C131 N121 34.5(13) . . . . ?
C121 C130 C131 N121 -145.8(9) . . . . ?
C129 C130 C131 C132 -85.1(13) . . . . ?
C121 C130 C131 C132 94.5(12) . . . . ?
Er1 O5 C133 N121 172.5(7) . . . . ?
Er1 O5 C133 C134 -5.8(12) . . . . ?
C131 N121 C133 O5 2.9(15) . . . . ?
C131 N121 C133 C134 -178.8(9) . . . . ?
C138 N122 C134 C135 -1.7(14) . . . . ?
Er1 N122 C134 C135 179.2(7) . . . . ?
C138 N122 C134 C133 178.8(8) . . . . ?
Er1 N122 C134 C133 -0.4(10) . . . . ?
O5 C133 C134 N122 3.7(13) . . . . ?
N121 C133 C134 N122 -174.6(9) . . . . ?
O5 C133 C134 C135 -175.8(10) . . . . ?
N121 C133 C134 C135 5.9(15) . . . . ?
N122 C134 C135 C136 0.7(15) . . . . ?
C133 C134 C135 C136 -179.8(9) . . . . ?
C134 C135 C136 C137 -0.2(15) . . . . ?
C134 C135 C136 C152 179.3(10) . . . . ?
C135 C136 C137 C138 0.7(15) . . . . ?
C152 C136 C137 C138 -178.8(9) . . . . ?
C134 N122 C138 C137 2.3(14) . . . . ?
Er1 N122 C138 C137 -178.6(7) . . . . ?
C134 N122 C138 C139 -177.2(9) . . . . ?
Er1 N122 C138 C139 1.9(11) . . . . ?
C136 C137 C138 N122 -1.8(15) . . . . ?
C136 C137 C138 C139 177.6(10) . . . . ?
Er1 O6 C139 N123 -180.0(8) . . . . ?
Er1 O6 C139 C138 -2.7(14) . . . . ?
C240 N123 C139 O6 -3(2) . . . . ?
C140 N123 C139 O6 6(2) . . . . ?
C240 N123 C139 C138 -180.0(16) . . . . ?
C140 N123 C139 C138 -171.0(15) . . . . ?
N122 C138 C139 O6 0.3(15) . . . . ?
C137 C138 C139 O6 -179.1(10) . . . . ?
N122 C138 C139 N123 177.8(9) . . . . ?
C137 C138 C139 N123 -1.6(17) . . . . ?
C139 N123 C140 C142 80(2) . . . . ?
C139 N123 C140 C141 -160.7(18) . . . . ?
N123 C140 C142 C151 34(2) . . . . ?
C141 C140 C142 C151 -78.4(16) . . . . ?
N123 C140 C142 C143 -150.5(14) . . . . ?
C141 C140 C142 C143 97(2) . . . . ?
C143 C142 C151 C150 0.0 . . . . ?
C140 C142 C151 C150 175.6(15) . . . . ?
C142 C151 C150 C149 0.0 . . . . ?
C151 C150 C149 C148 0.0 . . . . ?
C150 C149 C148 C143 0.0 . . . . ?
C150 C149 C148 C147 180.0 . . . . ?
C149 C148 C143 C144 180.0 . . . . ?
C147 C148 C143 C144 0.0 . . . . ?
C149 C148 C143 C142 0.0 . . . . ?
C147 C148 C143 C142 180.0 . . . . ?
C151 C142 C143 C148 0.0 . . . . ?
C140 C142 C143 C148 -175.1(17) . . . . ?
C151 C142 C143 C144 180.0 . . . . ?
C140 C142 C143 C144 4.9(17) . . . . ?
C148 C143 C144 C145 0.0 . . . . ?
C142 C143 C144 C145 180.0 . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C144 C145 C146 C147 0.0 . . . . ?
C145 C146 C147 C148 0.0 . . . . ?
C143 C148 C147 C146 0.0 . . . . ?
C149 C148 C147 C146 180.0 . . . . ?
C139 N123 C240 C242 84(3) . . . . ?
C139 N123 C240 C241 -145(3) . . . . ?
N123 C240 C242 C251 41(3) . . . . ?
C241 C240 C242 C251 -93(2) . . . . ?
N123 C240 C242 C243 -143(2) . . . . ?
C241 C240 C242 C243 83(3) . . . . ?
C243 C242 C251 C250 0.0 . . . . ?
C240 C242 C251 C250 175(2) . . . . ?
C242 C251 C250 C249 0.0 . . . . ?
C251 C250 C249 C248 0.0 . . . . ?
C250 C249 C248 C243 0.0 . . . . ?
C250 C249 C248 C247 180.0 . . . . ?
C249 C248 C243 C244 180.0 . . . . ?
C247 C248 C243 C244 0.0 . . . . ?
C249 C248 C243 C242 0.0 . . . . ?
C247 C248 C243 C242 180.0 . . . . ?
C251 C242 C243 C244 180.0 . . . . ?
C240 C242 C243 C244 5(2) . . . . ?
C251 C242 C243 C248 0.0 . . . . ?
C240 C242 C243 C248 -175(2) . . . . ?
C248 C243 C244 C245 0.0 . . . . ?
C242 C243 C244 C245 180.0 . . . . ?
C243 C244 C245 C246 0.0 . . . . ?
C244 C245 C246 C247 0.0 . . . . ?
C245 C246 C247 C248 0.0 . . . . ?
C243 C248 C247 C246 0.0 . . . . ?
C249 C248 C247 C246 180.0 . . . . ?
C159 C154 C155 C156 -3(2) . . . . ?
C153 C154 C155 C156 178.6(14) . . . . ?
C154 C155 C156 C157 3(3) . . . . ?
C166 N124 C157 C158 0(3) . . . . ?
C160 N124 C157 C158 156(2) . . . . ?
C166 N124 C157 C156 177.6(17) . . . . ?
C160 N124 C157 C156 -26(3) . . . . ?
C155 C156 C157 C158 -2(3) . . . . ?
C155 C156 C157 N124 -179.7(17) . . . . ?
N124 C157 C158 C159 178.3(18) . . . . ?
C156 C157 C158 C159 1(3) . . . . ?
C153 C154 C159 C158 -180.0(14) . . . . ?
C155 C154 C159 C158 1(2) . . . . ?
C157 C158 C159 C154 0(3) . . . . ?
C157 N124 C160 C161 101(2) . . . . ?
C166 N124 C160 C161 -102(2) . . . . ?
N124 C160 C161 C162 -178.1(14) . . . . ?
C160 C161 C162 C163 -74(3) . . . . ?
C161 C162 C163 C164 -169(3) . . . . ?
C162 C163 C164 C165 175(4) . . . . ?
C157 N124 C166 C167 85(2) . . . . ?
C160 N124 C166 C167 -73(2) . . . . ?
N124 C166 C167 C168 179.7(15) . . . . ?
C166 C167 C168 C169 -174.5(17) . . . . ?
C167 C168 C169 C170 -178(2) . . . . ?
C168 C169 C170 C171 176(2) . . . . ?
O203 S201 C201 F202 176.7(11) . . . . ?
O201 S201 C201 F202 -63.2(12) . . . . ?
O202 S201 C201 F202 54.8(13) . . . . ?
O203 S201 C201 F201 -56.8(14) . . . . ?
O201 S201 C201 F201 63.2(13) . . . . ?
O202 S201 C201 F201 -178.7(12) . . . . ?
O203 S201 C201 F203 56.8(13) . . . . ?
O201 S201 C201 F203 176.9(11) . . . . ?
O202 S201 C201 F203 -65.1(12) . . . . ?
O301 S301 C301 F302 -180.0(14) . . . . ?
O303 S301 C301 F302 -61.7(17) . . . . ?
O302 S301 C301 F302 58.9(16) . . . . ?
O301 S301 C301 F301 59.7(16) . . . . ?
O303 S301 C301 F301 178.0(14) . . . . ?
O302 S301 C301 F301 -61.5(16) . . . . ?
O301 S301 C301 F303 -57.7(13) . . . . ?
O303 S301 C301 F303 60.5(14) . . . . ?
O302 S301 C301 F303 -178.9(12) . . . . ?
O401 S401 C401 F402 -100(2) . . . . ?
O403 S401 C401 F402 137(2) . . . . ?
O402 S401 C401 F402 23(2) . . . . ?
O401 S401 C401 F403 126.9(16) . . . . ?
O403 S401 C401 F403 3.7(15) . . . . ?
O402 S401 C401 F403 -110.0(16) . . . . ?
O401 S401 C401 F401 28.1(16) . . . . ?
O403 S401 C401 F401 -95.1(15) . . . . ?
O402 S401 C401 F401 151.1(15) . . . . ?
O453 S451 C451 F452 -175(2) . . . . ?
O451 S451 C451 F452 62(2) . . . . ?
O452 S451 C451 F452 -52(2) . . . . ?
O453 S451 C451 F451 19.2(19) . . . . ?
O451 S451 C451 F451 -104.3(17) . . . . ?
O452 S451 C451 F451 141.5(18) . . . . ?
O453 S451 C451 F453 -71.2(16) . . . . ?
O451 S451 C451 F453 165.3(15) . . . . ?
O452 S451 C451 F453 51.1(16) . . . . ?

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#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
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#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

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#===END OF CIF FILE FOR ASP39                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
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