# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

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

data_SL463T_2
_database_code_depnum_ccdc_archive 'CCDC 1893625'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;ISCR
France
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2017_1, CRYSCALC (Oct. 2018)'

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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C84 H70 F15 N13 O3, 8(C2 F3 O2), C H2 Cl2 [+ solvent]'
_chemical_formula_sum            'C101 H72 Cl2 F39 N13 O19 [+ solvent]'
_chemical_formula_weight         2583.61
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.877(3)
_cell_length_b                   25.108(5)
_cell_length_c                   28.082(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.496(6)
_cell_angle_gamma                90
_cell_volume                     12497(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9544
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      22.11
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5224
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.174
_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  0.847
_exptl_absorpt_correction_T_max  0.939

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_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_reflns_av_r_equivalents  0.1275
_diffrn_reflns_av_uneti/neti     0.0878
_diffrn_reflns_number            202982
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.926
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             28621
_reflns_number_gt                13767
_reflns_threshold_expression     >2sigma(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.

_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       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            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)+(0.2000P)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         28621
_refine_ls_number_parameters     1531
_refine_ls_number_restraints     685
_refine_ls_R_factor_all          0.2367
_refine_ls_R_factor_gt           0.1514
_refine_ls_wR_factor_ref         0.4645
_refine_ls_wR_factor_gt          0.4129
_refine_ls_goodness_of_fit_ref   1.511
_refine_ls_restrained_S_all      1.587
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         1.945
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.123

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



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

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



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

#------------------------------------------------------------------------------#
#               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'
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'
F F 0.0171 0.0103 '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'

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
N1 N 0.3996(2) 0.64185(17) 0.77543(14) 0.0325(10) Uani 1 1 d . . . . .
H1 H 0.397268 0.607478 0.781211 0.039 Uiso 1 1 calc R U . . .
N2 N 0.5442(3) 0.59265(19) 0.89851(15) 0.0404(11) Uani 1 1 d . . . . .
H2N H 0.589689 0.606685 0.903480 0.049 Uiso 1 1 calc R U . . .
N3 N 0.5247(3) 0.43236(19) 0.91806(15) 0.0401(11) Uani 1 1 d . . . . .
H3N H 0.492075 0.446322 0.895306 0.048 Uiso 1 1 calc R U . . .
N4 N 0.4265(2) 0.32132(18) 0.81656(15) 0.0361(10) Uani 1 1 d . . . . .
H4 H 0.451480 0.292481 0.810334 0.043 Uiso 1 1 calc R U . . .
N5 N 0.2825(2) 0.39759(17) 0.70497(15) 0.0326(10) Uani 1 1 d . . . . .
H5 H 0.313981 0.419677 0.721628 0.039 Uiso 1 1 calc R U . . .
N6 N 0.2687(2) 0.55670(17) 0.66249(15) 0.0356(10) Uani 1 1 d . . . . .
H6 H 0.266371 0.565755 0.632059 0.043 Uiso 1 1 calc R U . . .
C1 C 0.3635(3) 0.6674(2) 0.73677(18) 0.0324(12) Uani 1 1 d . . . . .
C2 C 0.3768(3) 0.7222(2) 0.74228(19) 0.0365(12) Uani 1 1 d . . . . .
H2 H 0.355971 0.749454 0.721079 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4251(3) 0.7294(2) 0.78363(19) 0.0386(13) Uani 1 1 d . . . . .
H3 H 0.444492 0.762552 0.796044 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4411(3) 0.6791(2) 0.80463(18) 0.0376(13) Uani 1 1 d . . . . .
C5 C 0.4880(3) 0.6650(2) 0.84632(19) 0.0408(13) Uani 1 1 d . . . . .
C6 C 0.4838(3) 0.6146(2) 0.86902(19) 0.0396(13) Uani 1 1 d . . . . .
C7 C 0.4213(3) 0.5820(3) 0.8724(2) 0.0460(15) Uani 1 1 d . . . . .
H7 H 0.371528 0.587691 0.856773 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4449(3) 0.5396(2) 0.90288(19) 0.0417(14) Uani 1 1 d . . . . .
H8 H 0.414564 0.511122 0.911728 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5242(3) 0.5475(2) 0.91830(18) 0.0369(13) Uani 1 1 d . . . . .
C10 C 0.5763(3) 0.5167(2) 0.95063(19) 0.0387(13) Uani 1 1 d . . . . .
C11 C 0.5703(3) 0.4620(2) 0.95191(18) 0.0396(13) Uani 1 1 d . . . . .
C12 C 0.6081(3) 0.4229(3) 0.9836(2) 0.0462(15) Uani 1 1 d . . . . .
H12 H 0.641405 0.430647 1.011976 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5892(3) 0.3732(3) 0.9671(2) 0.0450(15) Uani 1 1 d . . . . .
H13 H 0.607285 0.340442 0.981019 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5362(3) 0.3801(3) 0.92407(18) 0.0412(14) Uani 1 1 d . . . . .
C15 C 0.5036(3) 0.3403(2) 0.8927(2) 0.0404(13) Uani 1 1 d . . . . .
C16 C 0.4433(3) 0.3528(2) 0.85609(18) 0.0384(13) Uani 1 1 d . . . . .
C17 C 0.3883(3) 0.3936(3) 0.8533(2) 0.0467(15) Uani 1 1 d . . . . .
H17 H 0.384774 0.420735 0.876490 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3409(3) 0.3872(2) 0.81105(19) 0.0402(13) Uani 1 1 d . . . . .
H18 H 0.299602 0.409595 0.799609 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3642(3) 0.3416(2) 0.78765(19) 0.0365(12) Uani 1 1 d . . . . .
C20 C 0.3312(3) 0.3162(2) 0.74602(19) 0.0343(12) Uani 1 1 d . . . . .
C21 C 0.2809(3) 0.3431(2) 0.71199(19) 0.0348(12) Uani 1 1 d . . . . .
C22 C 0.2209(3) 0.3234(2) 0.6793(2) 0.0441(14) Uani 1 1 d . . . . .
H22 H 0.205089 0.287335 0.676201 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1892(3) 0.3653(2) 0.6529(2) 0.0465(15) Uani 1 1 d . . . . .
H23 H 0.147783 0.362960 0.628074 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2278(3) 0.4124(2) 0.6683(2) 0.0396(13) Uani 1 1 d . . . . .
C25 C 0.2219(3) 0.4655(2) 0.64998(18) 0.0360(12) Uani 1 1 d . . . . .
C26 C 0.2474(3) 0.5076(2) 0.67892(19) 0.0353(12) Uani 1 1 d . . . . .
C27 C 0.2544(3) 0.5123(2) 0.73007(19) 0.0380(13) Uani 1 1 d . . . . .
H27 H 0.242085 0.485435 0.751574 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2812(3) 0.5609(2) 0.74264(19) 0.0360(12) Uani 1 1 d . . . . .
H28 H 0.290078 0.574186 0.774543 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2942(3) 0.5893(2) 0.70077(18) 0.0346(12) Uani 1 1 d . . . . .
C30 C 0.3232(3) 0.6400(2) 0.69617(18) 0.0310(11) Uani 1 1 d . . . . .
C31 C 0.3177(3) 0.6668(2) 0.64873(17) 0.0329(12) Uani 1 1 d . . . . .
C32 C 0.2489(3) 0.6729(2) 0.61967(19) 0.0402(13) Uani 1 1 d . . . . .
H32 H 0.204666 0.658396 0.630023 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2433(4) 0.6992(3) 0.5764(2) 0.0517(17) Uani 1 1 d . . . . .
H33 H 0.195621 0.702689 0.557278 0.062 Uiso 1 1 calc R U . . .
C34 C 0.3071(4) 0.7206(3) 0.5608(2) 0.0613(19) Uani 1 1 d . . . . .
H34 H 0.303375 0.738566 0.530806 0.074 Uiso 1 1 calc R U . . .
C35 C 0.3763(4) 0.7156(3) 0.5889(2) 0.0557(17) Uani 1 1 d . . . . .
H35 H 0.419746 0.731425 0.578625 0.067 Uiso 1 1 calc R U . . .
C36 C 0.3828(3) 0.6879(2) 0.6319(2) 0.0391(13) Uani 1 1 d . . . . .
N37 N 0.4558(3) 0.6806(2) 0.65886(17) 0.0404(11) Uani 1 1 d . . . . .
H37 H 0.480026 0.708724 0.671728 0.048 Uiso 1 1 calc R U . . .
C38 C 0.4881(3) 0.6337(2) 0.6651(2) 0.0419(14) Uani 1 1 d . . . . .
O39 O 0.4609(2) 0.59243(18) 0.64466(17) 0.0561(11) Uani 1 1 d . . . . .
C40 C 0.5631(3) 0.6316(3) 0.6965(2) 0.0516(16) Uani 1 1 d . . . . .
H40A H 0.578934 0.668043 0.706728 0.062 Uiso 1 1 calc R U . . .
H40B H 0.558227 0.610329 0.725655 0.062 Uiso 1 1 calc R U . . .
C41 C 0.6208(3) 0.6072(3) 0.6699(2) 0.0451(14) Uani 1 1 d . . . . .
H41A H 0.631327 0.631985 0.644184 0.054 Uiso 1 1 calc R U . . .
H41B H 0.599718 0.574130 0.654312 0.054 Uiso 1 1 calc R U . . .
N42 N 0.6934(3) 0.5941(2) 0.70012(18) 0.0477(13) Uani 1 1 d . . . . .
H42 H 0.682148 0.570952 0.727280 0.057 Uiso 1 1 calc R U . . .
C43 C 0.7326(4) 0.6425(3) 0.7204(3) 0.069(2) Uani 1 1 d . . . . .
H43A H 0.779870 0.632312 0.739997 0.103 Uiso 1 1 calc R U . . .
H43B H 0.743567 0.665820 0.694261 0.103 Uiso 1 1 calc R U . . .
H43C H 0.700259 0.661310 0.740506 0.103 Uiso 1 1 calc R U . . .
C44 C 0.7453(3) 0.5637(3) 0.6710(3) 0.0555(17) Uani 1 1 d . . . . .
H44A H 0.794150 0.557585 0.691251 0.067 Uiso 1 1 calc R U . . .
H44B H 0.755017 0.585739 0.643282 0.067 Uiso 1 1 calc R U . . .
C45 C 0.7131(4) 0.5103(3) 0.6527(2) 0.0559(17) Uani 1 1 d . . . . .
H45A H 0.668965 0.516812 0.628223 0.067 Uiso 1 1 calc R U . . .
H45B H 0.751560 0.491325 0.636855 0.067 Uiso 1 1 calc R U . . .
N46 N 0.6897(3) 0.4761(2) 0.6903(2) 0.0542(14) Uani 1 1 d . . . . .
H46 H 0.665421 0.499087 0.712959 0.065 Uiso 1 1 calc R U . . .
C51 C 0.3468(3) 0.2588(2) 0.7392(2) 0.0388(13) Uani 1 1 d . . . . .
C52 C 0.3415(3) 0.2234(2) 0.7765(2) 0.0395(13) Uani 1 1 d . . . . .
H52 H 0.331425 0.236669 0.806682 0.047 Uiso 1 1 calc R U . . .
C53 C 0.3506(4) 0.1693(3) 0.7707(2) 0.0529(16) Uani 1 1 d . . . . .
H53 H 0.347326 0.145931 0.797001 0.063 Uiso 1 1 calc R U . . .
C54 C 0.3644(4) 0.1486(3) 0.7267(2) 0.0575(17) Uani 1 1 d . . . . .
H54 H 0.368142 0.111239 0.722048 0.069 Uiso 1 1 calc R U . . .
C55 C 0.3727(4) 0.1840(3) 0.6897(3) 0.0555(17) Uani 1 1 d . . . . .
H55 H 0.384169 0.170429 0.659928 0.067 Uiso 1 1 calc R U . . .
C56 C 0.3646(3) 0.2384(2) 0.69505(19) 0.0411(14) Uani 1 1 d . . . . .
N57 N 0.3785(3) 0.2703(2) 0.65647(17) 0.0445(12) Uani 1 1 d . . . . .
H57 H 0.354615 0.261749 0.628085 0.053 Uiso 1 1 calc R U . . .
C58 C 0.4246(3) 0.3126(2) 0.65831(19) 0.0408(13) Uani 1 1 d . . . . .
O59 O 0.4547(2) 0.33162(17) 0.69556(14) 0.0510(11) Uani 1 1 d . . . . .
C60 C 0.4365(4) 0.3362(3) 0.6105(2) 0.0544(16) Uani 1 1 d . . . . .
H60A H 0.446926 0.307057 0.588525 0.065 Uiso 1 1 calc R U . . .
H60B H 0.389521 0.354144 0.596341 0.065 Uiso 1 1 calc R U . . .
C61 C 0.4998(5) 0.3752(3) 0.6140(2) 0.069(2) Uani 1 1 d . . . . .
H61A H 0.546687 0.356771 0.627647 0.082 Uiso 1 1 calc R U . . .
H61B H 0.506542 0.386759 0.581088 0.082 Uiso 1 1 calc R U . . .
N62 N 0.4911(4) 0.4220(3) 0.6424(2) 0.083(2) Uani 1 1 d . . . . .
H62 H 0.482284 0.410579 0.675318 0.099 Uiso 1 1 calc R U . . .
C63 C 0.4271(5) 0.4565(5) 0.6217(4) 0.101(3) Uani 1 1 d . . . . .
H63A H 0.423880 0.487621 0.642387 0.152 Uiso 1 1 calc R U . . .
H63B H 0.435589 0.468388 0.589533 0.152 Uiso 1 1 calc R U . . .
H63C H 0.379925 0.436310 0.619417 0.152 Uiso 1 1 calc R U . . .
C64 C 0.5598(6) 0.4595(5) 0.6468(4) 0.104(3) Uani 1 1 d . . . . .
H64A H 0.564999 0.474432 0.614740 0.124 Uiso 1 1 calc R U . . .
H64B H 0.551023 0.489545 0.668229 0.124 Uiso 1 1 calc R U . . .
C65 C 0.6253(6) 0.4344(4) 0.6644(4) 0.102(4) Uani 1 1 d . . . . .
H65A H 0.645658 0.415779 0.637860 0.122 Uiso 1 1 calc R U . . .
H65B H 0.614387 0.407332 0.688182 0.122 Uiso 1 1 calc R U . . .
C71 C 0.6359(3) 0.5468(3) 0.97980(19) 0.0425(14) Uani 1 1 d . . . . .
C72 C 0.6183(4) 0.5921(3) 1.0033(2) 0.0521(17) Uani 1 1 d . . . . .
H72 H 0.566964 0.602781 1.000894 0.062 Uiso 1 1 calc R U . . .
C73 C 0.6724(5) 0.6230(3) 1.0303(2) 0.073(2) Uani 1 1 d . . . . .
H73 H 0.658533 0.653583 1.047073 0.088 Uiso 1 1 calc R U . . .
C74 C 0.7476(5) 0.6080(4) 1.0323(3) 0.081(3) Uani 1 1 d . . . . .
H74 H 0.785536 0.628209 1.051072 0.097 Uiso 1 1 calc R U . . .
C75 C 0.7668(4) 0.5660(4) 1.0085(3) 0.073(2) Uani 1 1 d . . . . .
H75 H 0.818858 0.557591 1.009670 0.088 Uiso 1 1 calc R U . . .
C76 C 0.7150(4) 0.5338(3) 0.9821(2) 0.060(2) Uani 1 1 d . . . . .
N77 N 0.7406(3) 0.4892(2) 0.9566(2) 0.0616(16) Uani 1 1 d . . . . .
H77 H 0.772142 0.467294 0.973432 0.074 Uiso 1 1 calc R U . . .
C78 C 0.7221(4) 0.4770(3) 0.9103(3) 0.0618(19) Uani 1 1 d . . . . .
O79 O 0.6776(3) 0.5037(2) 0.88302(17) 0.0665(13) Uani 1 1 d . . . . .
C80 C 0.7574(4) 0.4269(3) 0.8939(3) 0.073(2) Uani 1 1 d . . . . .
H80A H 0.744139 0.396806 0.913953 0.087 Uiso 1 1 calc R U . . .
H80B H 0.812924 0.430925 0.899074 0.087 Uiso 1 1 calc R U . . .
C81 C 0.7331(4) 0.4134(3) 0.8417(3) 0.074(2) Uani 1 1 d . . . . .
H81A H 0.749809 0.376606 0.836021 0.089 Uiso 1 1 calc R U . . .
H81B H 0.677314 0.413657 0.835975 0.089 Uiso 1 1 calc R U . . .
N82 N 0.7616(3) 0.4489(3) 0.8056(3) 0.0730(18) Uani 1 1 d . . . . .
H82 H 0.733167 0.483281 0.804479 0.088 Uiso 1 1 calc R U . . .
C83 C 0.8458(6) 0.4606(4) 0.8198(4) 0.097(3) Uani 1 1 d . . . . .
H83A H 0.863701 0.483952 0.795746 0.145 Uiso 1 1 calc R U . . .
H83B H 0.853284 0.478085 0.851245 0.145 Uiso 1 1 calc R U . . .
H83C H 0.874179 0.427071 0.821465 0.145 Uiso 1 1 calc R U . . .
C84 C 0.7415(5) 0.4199(4) 0.7579(3) 0.081(2) Uani 1 1 d . . . . .
H84A H 0.771289 0.386654 0.758408 0.097 Uiso 1 1 calc R U . . .
H84B H 0.687479 0.410039 0.754252 0.097 Uiso 1 1 calc R U . . .
C85 C 0.7555(6) 0.4512(5) 0.7170(4) 0.113(4) Uani 1 1 d . . . . .
H85A H 0.779402 0.427990 0.694845 0.135 Uiso 1 1 calc R U . . .
H85B H 0.792233 0.479472 0.728248 0.135 Uiso 1 1 calc R U . . .
C91 C 0.5468(4) 0.7033(3) 0.8670(3) 0.0671(9) Uani 1 1 d . . . . .
C92 C 0.5981(4) 0.7266(3) 0.8407(3) 0.0671(9) Uani 1 1 d . . . . .
C93 C 0.6558(5) 0.7592(3) 0.8611(3) 0.0671(9) Uani 1 1 d . . . . .
C94 C 0.6621(4) 0.7678(3) 0.9097(3) 0.0671(9) Uani 1 1 d . . . . .
C95 C 0.6134(4) 0.7473(3) 0.9360(3) 0.0671(9) Uani 1 1 d . . . . .
C96 C 0.5572(5) 0.7147(3) 0.9157(3) 0.0671(9) Uani 1 1 d . . . . .
F92 F 0.5953(2) 0.71656(16) 0.79392(14) 0.0631(10) Uani 1 1 d . . . . .
F93 F 0.7055(3) 0.7792(2) 0.8348(2) 0.1089(19) Uani 1 1 d . . . . .
F94 F 0.7167(3) 0.8008(2) 0.9305(2) 0.135(3) Uani 1 1 d . U . . .
F95 F 0.6171(4) 0.7574(2) 0.98451(18) 0.126(2) Uani 1 1 d . U . . .
F96 F 0.5076(3) 0.69423(18) 0.94377(14) 0.0774(13) Uani 1 1 d . . . . .
C101 C 0.5320(3) 0.2851(2) 0.89599(19) 0.0420(14) Uani 1 1 d . . . . .
C102 C 0.6074(3) 0.2714(3) 0.8927(2) 0.0495(16) Uani 1 1 d . . . . .
C103 C 0.6320(4) 0.2189(3) 0.8923(3) 0.0626(19) Uani 1 1 d . . . . .
C104 C 0.5827(5) 0.1794(3) 0.8970(3) 0.077(2) Uani 1 1 d . . . . .
C105 C 0.5085(5) 0.1893(3) 0.9002(3) 0.074(2) Uani 1 1 d . . . . .
C106 C 0.4855(4) 0.2428(3) 0.8999(2) 0.0593(18) Uani 1 1 d . . . . .
F102 F 0.6573(2) 0.31032(16) 0.88685(15) 0.0631(10) Uani 1 1 d . . . . .
F103 F 0.7043(3) 0.20842(19) 0.8880(2) 0.0899(15) Uani 1 1 d . . . . .
F104 F 0.6070(3) 0.12874(19) 0.8955(2) 0.1104(19) Uani 1 1 d . . . . .
F105 F 0.4600(3) 0.15057(19) 0.9035(2) 0.1097(19) Uani 1 1 d . . . . .
F106 F 0.4108(2) 0.25209(16) 0.90373(15) 0.0667(11) Uani 1 1 d . . . . .
C111 C 0.1906(3) 0.4723(2) 0.5986(2) 0.0452(15) Uani 1 1 d . . . . .
C112 C 0.1352(4) 0.5108(3) 0.5850(3) 0.0552(18) Uani 1 1 d . . . . .
C113 C 0.1045(4) 0.5181(3) 0.5382(3) 0.066(2) Uani 1 1 d . . . . .
C114 C 0.1294(6) 0.4881(4) 0.5034(3) 0.093(3) Uani 1 1 d . . . . .
C115 C 0.1842(5) 0.4483(3) 0.5154(2) 0.077(2) Uani 1 1 d . . . . .
C116 C 0.2125(4) 0.4421(3) 0.5632(2) 0.0583(18) Uani 1 1 d . . . . .
F112 F 0.1096(2) 0.54131(16) 0.61799(15) 0.0648(11) Uani 1 1 d . . . . .
F113 F 0.0528(3) 0.5544(2) 0.52579(19) 0.1003(17) Uani 1 1 d . . . . .
F114 F 0.1018(4) 0.4938(2) 0.45675(16) 0.112(2) Uani 1 1 d . . . . .
F115 F 0.2097(4) 0.4193(2) 0.48100(16) 0.119(2) Uani 1 1 d . . . . .
F116 F 0.2684(3) 0.40645(16) 0.57235(13) 0.0816(14) Uani 1 1 d . . . . .
C151 C 0.4534(5) 0.4901(4) 0.7503(4) 0.104(3) Uani 1 1 d D . . . .
C152 C 0.5232(5) 0.4673(4) 0.7790(3) 0.118(4) Uani 1 1 d D . . . .
O151 O 0.4548(6) 0.5402(3) 0.7602(3) 0.144(3) Uani 1 1 d D . . . .
O152 O 0.4202(3) 0.4539(3) 0.7250(2) 0.0858(18) Uani 1 1 d D . . . .
F151 F 0.5857(4) 0.4820(6) 0.7608(3) 0.229(6) Uani 1 1 d D U . . .
F152 F 0.5354(5) 0.4157(3) 0.7763(5) 0.226(6) Uani 1 1 d D U . . .
F153 F 0.5343(4) 0.4780(5) 0.82423(19) 0.205(5) Uani 1 1 d D U . . .
C201 C 1.2849(6) 0.0607(4) 0.5934(4) 0.112(4) Uani 1 1 d D . . . .
C202 C 1.2998(6) 0.0143(4) 0.6272(3) 0.098(3) Uani 1 1 d D . . . .
O201 O 1.2457(5) 0.0956(5) 0.6088(5) 0.186(5) Uani 1 1 d D . . . .
O202 O 1.3178(10) 0.0623(4) 0.5590(5) 0.222(7) Uani 1 1 d D . . . .
F201 F 1.2353(4) -0.0098(3) 0.6313(4) 0.189(4) Uani 1 1 d D . . . .
F202 F 1.3296(7) 0.0262(3) 0.6706(3) 0.186(4) Uani 1 1 d D . . . .
F203 F 1.3454(5) -0.0216(3) 0.6145(3) 0.150(3) Uani 1 1 d D . . . .
C251 C 0.9187(4) 0.2985(3) 0.8057(3) 0.075(2) Uani 1 1 d D U . . .
C252 C 0.8743(7) 0.2835(4) 0.8457(4) 0.139(6) Uani 1 1 d D U . . .
O251 O 0.8910(3) 0.3378(2) 0.7813(2) 0.0863(18) Uani 1 1 d D U . . .
O252 O 0.9733(3) 0.2725(2) 0.8005(2) 0.0732(15) Uani 1 1 d D U . . .
F251 F 0.8016(6) 0.2718(5) 0.8280(5) 0.228(5) Uani 1 1 d D U . . .
F252 F 0.8603(5) 0.3205(3) 0.8740(3) 0.163(3) Uani 1 1 d D U . . .
F253 F 0.9018(6) 0.2436(3) 0.8705(3) 0.200(4) Uani 1 1 d D U . . .
C301 C 0.4395(5) 0.4349(4) 0.4689(3) 0.103(4) Uani 1 1 d D U . . .
C302 C 0.4192(8) 0.3777(5) 0.4744(4) 0.170(7) Uani 1 1 d D U . . .
O301 O 0.4311(3) 0.4560(3) 0.42865(19) 0.103(2) Uani 1 1 d D U . . .
O302 O 0.4690(4) 0.4569(4) 0.50656(18) 0.139(3) Uani 1 1 d D U . . .
F301 F 0.3702(5) 0.3739(6) 0.5068(3) 0.229(5) Uani 1 1 d D U . . .
F302 F 0.4095(10) 0.3490(5) 0.4387(3) 0.280(7) Uani 1 1 d D U . . .
F303 F 0.4746(7) 0.3475(5) 0.4991(4) 0.211(5) Uani 1 1 d D U . . .
C351 C 0.3401(4) 0.5743(3) 0.5414(2) 0.0610(19) Uani 1 1 d D . . . .
C352 C 0.3146(5) 0.5792(3) 0.4892(2) 0.077(2) Uani 1 1 d D . . . .
O351 O 0.4067(3) 0.5928(2) 0.55526(18) 0.0664(13) Uani 1 1 d D . . . .
O352 O 0.2978(3) 0.5564(3) 0.56650(17) 0.0848(18) Uani 1 1 d D . . . .
F351 F 0.3524(5) 0.6142(4) 0.4678(2) 0.194(5) Uani 1 1 d D U . . .
F352 F 0.2471(3) 0.5940(3) 0.4776(2) 0.133(2) Uani 1 1 d D U . . .
F353 F 0.3196(7) 0.5342(3) 0.4679(2) 0.219(6) Uani 1 1 d D U . . .
C401 C 0.9412(9) 0.3852(5) 0.6884(5) 0.179(7) Uani 1 1 d D U . . .
C402 C 0.9609(7) 0.3924(5) 0.6376(5) 0.179(7) Uani 1 1 d D U . . .
O401 O 0.9354(12) 0.4254(7) 0.7167(6) 0.294(9) Uani 1 1 d D U . . .
O402 O 0.9494(8) 0.3439(4) 0.7055(4) 0.202(6) Uani 1 1 d D U . . .
F401 F 0.9019(6) 0.4005(6) 0.6063(5) 0.286(8) Uani 1 1 d D U . . .
F402 F 0.9976(6) 0.3470(4) 0.6266(7) 0.278(8) Uani 1 1 d D U . . .
F403 F 1.0080(5) 0.4291(4) 0.6303(4) 0.198(5) Uani 1 1 d D U . . .
C451 C 0.5738(7) 0.2367(5) 0.7550(5) 0.139(5) Uani 1 1 d D U . . .
C452 C 0.6184(7) 0.2869(5) 0.7503(5) 0.129(4) Uani 1 1 d D U . . .
O451 O 0.5320(4) 0.2468(4) 0.7854(2) 0.135(3) Uani 1 1 d D U . . .
O452 O 0.5865(9) 0.2031(6) 0.7273(6) 0.273(8) Uani 1 1 d D U . . .
F451 F 0.5924(5) 0.3253(4) 0.7760(4) 0.176(3) Uani 1 1 d D U . . .
F452 F 0.6292(5) 0.3064(4) 0.7111(4) 0.182(4) Uani 1 1 d D U . . .
F453 F 0.6872(6) 0.2688(6) 0.7679(6) 0.284(7) Uani 1 1 d D U . . .
C501 C 0.6901(7) 0.5890(4) 0.8182(3) 0.112(4) Uani 1 1 d D U . . .
C502 C 0.7467(6) 0.6121(4) 0.8582(4) 0.103(3) Uani 1 1 d D U . . .
O501 O 0.7148(4) 0.5545(2) 0.79211(19) 0.0878(18) Uani 1 1 d D U . . .
O502 O 0.6266(5) 0.6076(3) 0.8160(3) 0.112(2) Uani 1 1 d D U . . .
F501 F 0.7095(4) 0.6277(2) 0.8941(2) 0.1007(17) Uani 1 1 d D U . . .
F502 F 0.8030(4) 0.5811(3) 0.8722(3) 0.135(2) Uani 1 1 d D U . . .
F503 F 0.7783(5) 0.6547(3) 0.8418(3) 0.163(3) Uani 1 1 d D U . . .
C901 C 1.0918(7) 0.3712(5) 0.8088(5) 0.129(4) Uani 1 1 d . . . . .
H90A H 1.049138 0.346852 0.798500 0.155 Uiso 1 1 calc R U . . .
H90B H 1.072941 0.401113 0.826852 0.155 Uiso 1 1 calc R U . . .
Cl1 Cl 1.1638(3) 0.33705(16) 0.84502(14) 0.1714(18) Uani 1 1 d . . . . .
Cl2 Cl 1.12724(16) 0.3933(2) 0.76259(13) 0.1472(15) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              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
N1 C1 1.350(6) . ?
N1 C4 1.393(7) . ?
N1 H1 0.8800 . ?
N2 C9 1.332(7) . ?
N2 C6 1.387(7) . ?
N2 H2N 0.8800 . ?
N3 C14 1.336(8) . ?
N3 C11 1.386(7) . ?
N3 H3N 0.8800 . ?
N4 C16 1.364(7) . ?
N4 C19 1.387(7) . ?
N4 H4 0.8800 . ?
N5 C24 1.376(6) . ?
N5 C21 1.384(7) . ?
N5 H5 0.8800 . ?
N6 C29 1.380(7) . ?
N6 C26 1.387(7) . ?
N6 H6 0.8800 . ?
C1 C2 1.403(8) . ?
C1 C30 1.441(7) . ?
C2 C3 1.366(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(7) . ?
C5 C6 1.424(8) . ?
C5 C91 1.486(9) . ?
C6 C7 1.398(9) . ?
C7 C8 1.395(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.442(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.438(8) . ?
C10 C11 1.378(9) . ?
C10 C71 1.467(8) . ?
C11 C12 1.433(8) . ?
C12 C13 1.359(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.445(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(8) . ?
C15 C16 1.424(7) . ?
C15 C101 1.476(9) . ?
C16 C17 1.415(8) . ?
C17 C18 1.374(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(7) . ?
C20 C21 1.397(7) . ?
C20 C51 1.487(8) . ?
C21 C22 1.407(7) . ?
C22 C23 1.366(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.428(8) . ?
C25 C26 1.376(7) . ?
C25 C111 1.488(7) . ?
C26 C27 1.430(8) . ?
C27 C28 1.341(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.421(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(8) . ?
C30 C31 1.485(7) . ?
C31 C32 1.392(7) . ?
C31 C36 1.414(8) . ?
C32 C33 1.376(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 N37 1.433(7) . ?
N37 C38 1.314(8) . ?
N37 H37 0.8800 . ?
C38 O39 1.252(7) . ?
C38 C40 1.505(8) . ?
C40 C41 1.483(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N42 1.492(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N42 C43 1.479(9) . ?
N42 C44 1.519(8) . ?
N42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.521(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N46 1.462(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
N46 C85 1.452(10) . ?
N46 C65 1.652(13) . ?
N46 H46 1.0000 . ?
C51 C52 1.386(8) . ?
C51 C56 1.415(8) . ?
C52 C53 1.381(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(9) . ?
C55 H55 0.9500 . ?
C56 N57 1.395(7) . ?
N57 C58 1.343(8) . ?
N57 H57 0.8800 . ?
C58 O59 1.210(7) . ?
C58 C60 1.508(8) . ?
C60 C61 1.491(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 N62 1.438(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N62 C63 1.493(12) . ?
N62 C64 1.540(11) . ?
N62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.364(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C71 C72 1.371(9) . ?
C71 C76 1.444(9) . ?
C72 C73 1.387(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.389(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.319(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.372(10) . ?
C75 H75 0.9500 . ?
C76 N77 1.437(10) . ?
N77 C78 1.332(10) . ?
N77 H77 0.8800 . ?
C78 O79 1.229(8) . ?
C78 C80 1.507(11) . ?
C80 C81 1.510(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 N82 1.488(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
N82 C84 1.527(11) . ?
N82 C83 1.533(12) . ?
N82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.438(12) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C91 C92 1.382(12) . ?
C91 C96 1.385(11) . ?
C92 F92 1.332(9) . ?
C92 C93 1.381(10) . ?
C93 F93 1.328(10) . ?
C93 C94 1.370(11) . ?
C94 C95 1.318(11) . ?
C94 F94 1.354(8) . ?
C95 C96 1.361(9) . ?
C95 F95 1.379(9) . ?
C96 F96 1.361(10) . ?
C101 C106 1.361(9) . ?
C101 C102 1.405(9) . ?
C102 F102 1.348(8) . ?
C102 C103 1.391(10) . ?
C103 F103 1.341(8) . ?
C103 C104 1.345(12) . ?
C104 F104 1.346(9) . ?
C104 C105 1.363(12) . ?
C105 F105 1.314(9) . ?
C105 C106 1.406(11) . ?
C106 F106 1.374(8) . ?
C111 C116 1.349(9) . ?
C111 C112 1.401(9) . ?
C112 F112 1.327(8) . ?
C112 C113 1.370(9) . ?
C113 F113 1.312(8) . ?
C113 C114 1.354(13) . ?
C114 F114 1.346(8) . ?
C114 C115 1.411(13) . ?
C115 F115 1.336(9) . ?
C115 C116 1.380(9) . ?
C116 F116 1.342(8) . ?
C151 O152 1.256(9) . ?
C151 O151 1.286(9) . ?
C151 C152 1.506(10) . ?
C152 F153 1.287(9) . ?
C152 F152 1.320(9) . ?
C152 F151 1.341(9) . ?
C201 O202 1.194(10) . ?
C201 O201 1.236(10) . ?
C201 C202 1.505(11) . ?
C202 F203 1.296(9) . ?
C202 F202 1.301(9) . ?
C202 F201 1.321(10) . ?
C251 O252 1.198(8) . ?
C251 O251 1.266(8) . ?
C251 C252 1.507(10) . ?
C252 F252 1.268(10) . ?
C252 F253 1.280(10) . ?
C252 F251 1.361(12) . ?
C301 O301 1.240(9) . ?
C301 O302 1.247(9) . ?
C301 C302 1.493(12) . ?
C302 F302 1.228(11) . ?
C302 F301 1.347(11) . ?
C302 F303 1.365(12) . ?
C351 O352 1.188(7) . ?
C351 O351 1.288(7) . ?
C351 C352 1.483(8) . ?
C352 F352 1.263(9) . ?
C352 F353 1.286(9) . ?
C352 F351 1.303(9) . ?
C401 O402 1.144(11) . ?
C401 O401 1.298(13) . ?
C401 C402 1.523(13) . ?
C402 F403 1.283(11) . ?
C402 F401 1.298(12) . ?
C402 F402 1.371(12) . ?
C451 O452 1.190(11) . ?
C451 O451 1.231(11) . ?
C451 C452 1.506(12) . ?
C452 F452 1.242(11) . ?
C452 F451 1.326(11) . ?
C452 F453 1.344(11) . ?
C501 O502 1.221(10) . ?
C501 O501 1.253(10) . ?
C501 C502 1.525(11) . ?
C502 F502 1.294(9) . ?
C502 F503 1.320(9) . ?
C502 F501 1.336(9) . ?
C901 Cl2 1.615(12) . ?
C901 Cl1 1.756(14) . ?
C901 H90A 0.9900 . ?
C901 H90B 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
C1 N1 C4 108.4(4) . . ?
C1 N1 H1 125.8 . . ?
C4 N1 H1 125.8 . . ?
C9 N2 C6 110.9(5) . . ?
C9 N2 H2N 124.6 . . ?
C6 N2 H2N 124.6 . . ?
C14 N3 C11 112.0(4) . . ?
C14 N3 H3N 124.0 . . ?
C11 N3 H3N 124.0 . . ?
C16 N4 C19 109.8(4) . . ?
C16 N4 H4 125.1 . . ?
C19 N4 H4 125.1 . . ?
C24 N5 C21 110.3(4) . . ?
C24 N5 H5 124.8 . . ?
C21 N5 H5 124.8 . . ?
C29 N6 C26 110.2(4) . . ?
C29 N6 H6 124.9 . . ?
C26 N6 H6 124.9 . . ?
N1 C1 C2 108.7(4) . . ?
N1 C1 C30 123.1(5) . . ?
C2 C1 C30 128.0(5) . . ?
C3 C2 C1 107.6(5) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 108.0(5) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
N1 C4 C5 122.6(5) . . ?
N1 C4 C3 107.0(4) . . ?
C5 C4 C3 130.4(5) . . ?
C4 C5 C6 122.7(5) . . ?
C4 C5 C91 118.8(5) . . ?
C6 C5 C91 118.5(5) . . ?
N2 C6 C7 107.1(5) . . ?
N2 C6 C5 122.5(5) . . ?
C7 C6 C5 129.8(5) . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 106.6(5) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C10 122.3(5) . . ?
N2 C9 C8 107.4(5) . . ?
C10 C9 C8 130.2(5) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 C71 123.6(5) . . ?
C9 C10 C71 116.0(5) . . ?
C10 C11 N3 123.9(5) . . ?
C10 C11 C12 131.8(5) . . ?
N3 C11 C12 104.2(5) . . ?
C13 C12 C11 109.9(5) . . ?
C13 C12 H12 125.1 . . ?
C11 C12 H12 125.1 . . ?
C12 C13 C14 106.5(5) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
N3 C14 C15 125.0(5) . . ?
N3 C14 C13 107.2(5) . . ?
C15 C14 C13 127.8(6) . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 C101 121.1(5) . . ?
C16 C15 C101 118.3(5) . . ?
N4 C16 C17 107.3(4) . . ?
N4 C16 C15 121.7(5) . . ?
C17 C16 C15 130.9(5) . . ?
C18 C17 C16 108.0(5) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
C17 C18 C19 108.1(5) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
N4 C19 C20 122.9(5) . . ?
N4 C19 C18 106.8(4) . . ?
C20 C19 C18 130.1(5) . . ?
C19 C20 C21 121.2(5) . . ?
C19 C20 C51 119.1(5) . . ?
C21 C20 C51 119.6(5) . . ?
N5 C21 C20 123.4(5) . . ?
N5 C21 C22 106.4(5) . . ?
C20 C21 C22 130.2(5) . . ?
C23 C22 C21 108.2(5) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
C22 C23 C24 109.1(5) . . ?
C22 C23 H23 125.5 . . ?
C24 C23 H23 125.5 . . ?
N5 C24 C23 106.0(5) . . ?
N5 C24 C25 122.2(5) . . ?
C23 C24 C25 131.6(5) . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 C111 122.5(5) . . ?
C24 C25 C111 117.2(5) . . ?
C25 C26 N6 124.9(5) . . ?
C25 C26 C27 129.4(5) . . ?
N6 C26 C27 105.6(4) . . ?
C28 C27 C26 108.7(5) . . ?
C28 C27 H27 125.7 . . ?
C26 C27 H27 125.7 . . ?
C27 C28 C29 109.3(5) . . ?
C27 C28 H28 125.3 . . ?
C29 C28 H28 125.3 . . ?
N6 C29 C30 124.1(5) . . ?
N6 C29 C28 105.9(5) . . ?
C30 C29 C28 130.0(5) . . ?
C29 C30 C1 121.3(5) . . ?
C29 C30 C31 121.2(4) . . ?
C1 C30 C31 117.4(4) . . ?
C32 C31 C36 117.7(5) . . ?
C32 C31 C30 121.7(5) . . ?
C36 C31 C30 120.6(4) . . ?
C33 C32 C31 121.8(6) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 119.9(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 119.8(6) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.0(5) . . ?
C35 C36 N37 119.4(5) . . ?
C31 C36 N37 120.6(5) . . ?
C38 N37 C36 122.6(5) . . ?
C38 N37 H37 118.7 . . ?
C36 N37 H37 118.7 . . ?
O39 C38 N37 122.9(5) . . ?
O39 C38 C40 120.1(5) . . ?
N37 C38 C40 116.9(6) . . ?
C41 C40 C38 110.1(5) . . ?
C41 C40 H40A 109.6 . . ?
C38 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C38 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 N42 114.5(5) . . ?
C40 C41 H41A 108.6 . . ?
N42 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
N42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C43 N42 C41 111.8(5) . . ?
C43 N42 C44 109.2(5) . . ?
C41 N42 C44 110.6(5) . . ?
C43 N42 H42 108.4 . . ?
C41 N42 H42 108.4 . . ?
C44 N42 H42 108.4 . . ?
N42 C43 H43A 109.5 . . ?
N42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N42 C44 C45 113.2(5) . . ?
N42 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
N42 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.8 . . ?
N46 C45 C44 113.9(6) . . ?
N46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
N46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C85 N46 C45 109.8(6) . . ?
C85 N46 C65 115.2(7) . . ?
C45 N46 C65 107.7(6) . . ?
C85 N46 H46 108.0 . . ?
C45 N46 H46 108.0 . . ?
C65 N46 H46 108.0 . . ?
C52 C51 C56 118.4(5) . . ?
C52 C51 C20 119.5(5) . . ?
C56 C51 C20 122.0(5) . . ?
C53 C52 C51 121.4(6) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C54 120.6(6) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C55 C54 C53 118.3(6) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
C56 C55 C54 121.9(6) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 N57 116.8(5) . . ?
C55 C56 C51 119.3(6) . . ?
N57 C56 C51 123.8(5) . . ?
C58 N57 C56 126.5(5) . . ?
C58 N57 H57 116.7 . . ?
C56 N57 H57 116.7 . . ?
O59 C58 N57 123.2(5) . . ?
O59 C58 C60 121.1(6) . . ?
N57 C58 C60 115.7(5) . . ?
C61 C60 C58 113.2(5) . . ?
C61 C60 H60A 108.9 . . ?
C58 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
C58 C60 H60B 108.9 . . ?
H60A C60 H60B 107.8 . . ?
N62 C61 C60 115.9(6) . . ?
N62 C61 H61A 108.3 . . ?
C60 C61 H61A 108.3 . . ?
N62 C61 H61B 108.3 . . ?
C60 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C61 N62 C63 113.0(7) . . ?
C61 N62 C64 113.6(7) . . ?
C63 N62 C64 103.7(8) . . ?
C61 N62 H62 108.8 . . ?
C63 N62 H62 108.7 . . ?
C64 N62 H62 108.7 . . ?
N62 C63 H63A 109.5 . . ?
N62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N62 112.6(10) . . ?
C65 C64 H64A 109.1 . . ?
N62 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
N62 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 N46 112.6(8) . . ?
C64 C65 H65A 109.1 . . ?
N46 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
N46 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C72 C71 C76 116.9(6) . . ?
C72 C71 C10 120.1(5) . . ?
C76 C71 C10 122.9(6) . . ?
C71 C72 C73 122.6(7) . . ?
C71 C72 H72 118.7 . . ?
C73 C72 H72 118.7 . . ?
C72 C73 C74 118.2(8) . . ?
C72 C73 H73 120.9 . . ?
C74 C73 H73 120.9 . . ?
C75 C74 C73 120.8(7) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 122.9(8) . . ?
C74 C75 H75 118.6 . . ?
C76 C75 H75 118.6 . . ?
C75 C76 N77 119.5(7) . . ?
C75 C76 C71 118.6(8) . . ?
N77 C76 C71 121.9(6) . . ?
C78 N77 C76 127.5(6) . . ?
C78 N77 H77 116.2 . . ?
C76 N77 H77 116.2 . . ?
O79 C78 N77 122.8(7) . . ?
O79 C78 C80 121.8(7) . . ?
N77 C78 C80 115.4(6) . . ?
C78 C80 C81 114.0(6) . . ?
C78 C80 H80A 108.8 . . ?
C81 C80 H80A 108.8 . . ?
C78 C80 H80B 108.8 . . ?
C81 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
N82 C81 C80 116.4(7) . . ?
N82 C81 H81A 108.2 . . ?
C80 C81 H81A 108.2 . . ?
N82 C81 H81B 108.2 . . ?
C80 C81 H81B 108.2 . . ?
H81A C81 H81B 107.3 . . ?
C81 N82 C84 104.5(7) . . ?
C81 N82 C83 110.4(6) . . ?
C84 N82 C83 115.4(7) . . ?
C81 N82 H82 108.8 . . ?
C84 N82 H82 108.8 . . ?
C83 N82 H82 108.8 . . ?
N82 C83 H83A 109.5 . . ?
N82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 N82 113.3(9) . . ?
C85 C84 H84A 108.9 . . ?
N82 C84 H84A 108.9 . . ?
C85 C84 H84B 108.9 . . ?
N82 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
C84 C85 N46 115.8(8) . . ?
C84 C85 H85A 108.3 . . ?
N46 C85 H85A 108.3 . . ?
C84 C85 H85B 108.3 . . ?
N46 C85 H85B 108.3 . . ?
H85A C85 H85B 107.4 . . ?
C92 C91 C96 115.3(6) . . ?
C92 C91 C5 123.3(6) . . ?
C96 C91 C5 121.2(8) . . ?
F92 C92 C93 117.0(8) . . ?
F92 C92 C91 120.4(6) . . ?
C93 C92 C91 122.6(7) . . ?
F93 C93 C94 121.4(7) . . ?
F93 C93 C92 120.6(7) . . ?
C94 C93 C92 117.9(8) . . ?
C95 C94 F94 119.2(7) . . ?
C95 C94 C93 121.4(7) . . ?
F94 C94 C93 119.2(8) . . ?
C94 C95 C96 120.4(8) . . ?
C94 C95 F95 122.1(6) . . ?
C96 C95 F95 117.5(8) . . ?
C95 C96 F96 119.0(7) . . ?
C95 C96 C91 122.3(9) . . ?
F96 C96 C91 118.6(6) . . ?
C106 C101 C102 114.6(6) . . ?
C106 C101 C15 122.0(6) . . ?
C102 C101 C15 123.4(6) . . ?
F102 C102 C103 118.1(6) . . ?
F102 C102 C101 119.2(6) . . ?
C103 C102 C101 122.6(6) . . ?
F103 C103 C104 121.1(7) . . ?
F103 C103 C102 119.7(7) . . ?
C104 C103 C102 119.2(7) . . ?
C103 C104 F104 118.4(8) . . ?
C103 C104 C105 121.8(7) . . ?
F104 C104 C105 119.7(8) . . ?
F105 C105 C104 121.8(7) . . ?
F105 C105 C106 120.8(8) . . ?
C104 C105 C106 117.4(7) . . ?
C101 C106 F106 119.0(6) . . ?
C101 C106 C105 124.4(7) . . ?
F106 C106 C105 116.6(6) . . ?
C116 C111 C112 116.8(6) . . ?
C116 C111 C25 122.8(6) . . ?
C112 C111 C25 120.4(6) . . ?
F112 C112 C113 117.5(7) . . ?
F112 C112 C111 120.2(6) . . ?
C113 C112 C111 122.3(7) . . ?
F113 C113 C114 118.8(7) . . ?
F113 C113 C112 121.8(8) . . ?
C114 C113 C112 119.4(7) . . ?
F114 C114 C113 122.0(8) . . ?
F114 C114 C115 117.6(9) . . ?
C113 C114 C115 120.4(6) . . ?
F115 C115 C116 121.7(7) . . ?
F115 C115 C114 120.4(7) . . ?
C116 C115 C114 117.8(7) . . ?
F116 C116 C111 121.0(5) . . ?
F116 C116 C115 115.5(7) . . ?
C111 C116 C115 123.3(7) . . ?
O152 C151 O151 145.4(10) . . ?
O152 C151 C152 109.0(8) . . ?
O151 C151 C152 105.4(8) . . ?
F153 C152 F152 104.8(10) . . ?
F153 C152 F151 106.8(8) . . ?
F152 C152 F151 95.5(10) . . ?
F153 C152 C151 117.3(8) . . ?
F152 C152 C151 118.4(8) . . ?
F151 C152 C151 111.4(8) . . ?
O202 C201 O201 128.4(12) . . ?
O202 C201 C202 118.0(11) . . ?
O201 C201 C202 113.0(10) . . ?
F203 C202 F202 102.8(9) . . ?
F203 C202 F201 107.0(8) . . ?
F202 C202 F201 106.2(10) . . ?
F203 C202 C201 115.5(9) . . ?
F202 C202 C201 115.5(8) . . ?
F201 C202 C201 109.0(8) . . ?
O252 C251 O251 128.8(8) . . ?
O252 C251 C252 118.2(7) . . ?
O251 C251 C252 113.0(7) . . ?
F252 C252 F253 109.0(10) . . ?
F252 C252 F251 97.5(9) . . ?
F253 C252 F251 108.0(11) . . ?
F252 C252 C251 116.9(9) . . ?
F253 C252 C251 113.4(8) . . ?
F251 C252 C251 110.7(10) . . ?
O301 C301 O302 124.8(10) . . ?
O301 C301 C302 120.1(8) . . ?
O302 C301 C302 114.8(9) . . ?
F302 C302 F301 118.3(12) . . ?
F302 C302 F303 96.0(13) . . ?
F301 C302 F303 96.3(10) . . ?
F302 C302 C301 119.4(10) . . ?
F301 C302 C301 109.0(11) . . ?
F303 C302 C301 114.7(10) . . ?
O352 C351 O351 126.3(6) . . ?
O352 C351 C352 118.7(6) . . ?
O351 C351 C352 115.0(6) . . ?
F352 C352 F353 105.1(8) . . ?
F352 C352 F351 102.6(8) . . ?
F353 C352 F351 107.9(9) . . ?
F352 C352 C351 116.1(7) . . ?
F353 C352 C351 110.8(7) . . ?
F351 C352 C351 113.6(7) . . ?
O402 C401 O401 117.7(15) . . ?
O402 C401 C402 117.9(13) . . ?
O401 C401 C402 121.8(13) . . ?
F403 C402 F401 105.7(11) . . ?
F403 C402 F402 102.5(11) . . ?
F401 C402 F402 110.4(14) . . ?
F403 C402 C401 118.1(12) . . ?
F401 C402 C401 112.8(12) . . ?
F402 C402 C401 106.8(11) . . ?
O452 C451 O451 141.6(14) . . ?
O452 C451 C452 112.8(13) . . ?
O451 C451 C452 105.4(10) . . ?
F452 C452 F451 107.5(11) . . ?
F452 C452 F453 102.7(12) . . ?
F451 C452 F453 114.4(12) . . ?
F452 C452 C451 123.6(11) . . ?
F451 C452 C451 109.4(11) . . ?
F453 C452 C451 98.9(10) . . ?
O502 C501 O501 129.2(10) . . ?
O502 C501 C502 114.5(8) . . ?
O501 C501 C502 116.3(9) . . ?
F502 C502 F503 104.1(9) . . ?
F502 C502 F501 113.0(8) . . ?
F503 C502 F501 107.6(8) . . ?
F502 C502 C501 114.2(9) . . ?
F503 C502 C501 109.0(8) . . ?
F501 C502 C501 108.6(8) . . ?
Cl2 C901 Cl1 107.4(8) . . ?
Cl2 C901 H90A 110.2 . . ?
Cl1 C901 H90A 110.2 . . ?
Cl2 C901 H90B 110.2 . . ?
Cl1 C901 H90B 110.2 . . ?
H90A C901 H90B 108.5 . . ?

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
C4 N1 C1 C2 -4.4(6) . . . . ?
C4 N1 C1 C30 171.8(5) . . . . ?
N1 C1 C2 C3 3.4(6) . . . . ?
C30 C1 C2 C3 -172.5(5) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C1 N1 C4 C5 -176.5(5) . . . . ?
C1 N1 C4 C3 3.6(6) . . . . ?
C2 C3 C4 N1 -1.5(6) . . . . ?
C2 C3 C4 C5 178.7(6) . . . . ?
N1 C4 C5 C6 -16.0(9) . . . . ?
C3 C4 C5 C6 163.8(6) . . . . ?
N1 C4 C5 C91 161.8(6) . . . . ?
C3 C4 C5 C91 -18.4(10) . . . . ?
C9 N2 C6 C7 2.7(6) . . . . ?
C9 N2 C6 C5 175.1(5) . . . . ?
C4 C5 C6 N2 156.1(6) . . . . ?
C91 C5 C6 N2 -21.7(9) . . . . ?
C4 C5 C6 C7 -33.4(10) . . . . ?
C91 C5 C6 C7 148.8(7) . . . . ?
N2 C6 C7 C8 -1.8(6) . . . . ?
C5 C6 C7 C8 -173.3(6) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C6 N2 C9 C10 -179.8(5) . . . . ?
C6 N2 C9 C8 -2.5(6) . . . . ?
C7 C8 C9 N2 1.3(6) . . . . ?
C7 C8 C9 C10 178.3(6) . . . . ?
N2 C9 C10 C11 -147.5(6) . . . . ?
C8 C9 C10 C11 35.9(9) . . . . ?
N2 C9 C10 C71 30.4(8) . . . . ?
C8 C9 C10 C71 -146.2(6) . . . . ?
C9 C10 C11 N3 11.6(9) . . . . ?
C71 C10 C11 N3 -166.1(5) . . . . ?
C9 C10 C11 C12 -171.9(6) . . . . ?
C71 C10 C11 C12 10.4(10) . . . . ?
C14 N3 C11 C10 172.2(5) . . . . ?
C14 N3 C11 C12 -5.2(6) . . . . ?
C10 C11 C12 C13 -173.1(6) . . . . ?
N3 C11 C12 C13 4.0(6) . . . . ?
C11 C12 C13 C14 -1.5(7) . . . . ?
C11 N3 C14 C15 -173.7(5) . . . . ?
C11 N3 C14 C13 4.4(6) . . . . ?
C12 C13 C14 N3 -1.7(7) . . . . ?
C12 C13 C14 C15 176.3(6) . . . . ?
N3 C14 C15 C16 -12.3(9) . . . . ?
C13 C14 C15 C16 170.0(6) . . . . ?
N3 C14 C15 C101 166.2(6) . . . . ?
C13 C14 C15 C101 -11.5(9) . . . . ?
C19 N4 C16 C17 2.0(6) . . . . ?
C19 N4 C16 C15 178.1(5) . . . . ?
C14 C15 C16 N4 158.8(5) . . . . ?
C101 C15 C16 N4 -19.7(8) . . . . ?
C14 C15 C16 C17 -26.1(10) . . . . ?
C101 C15 C16 C17 155.3(6) . . . . ?
N4 C16 C17 C18 -2.3(7) . . . . ?
C15 C16 C17 C18 -177.8(6) . . . . ?
C16 C17 C18 C19 1.6(7) . . . . ?
C16 N4 C19 C20 -176.3(5) . . . . ?
C16 N4 C19 C18 -1.0(6) . . . . ?
C17 C18 C19 N4 -0.4(7) . . . . ?
C17 C18 C19 C20 174.4(6) . . . . ?
N4 C19 C20 C21 -164.6(5) . . . . ?
C18 C19 C20 C21 21.4(9) . . . . ?
N4 C19 C20 C51 18.8(8) . . . . ?
C18 C19 C20 C51 -155.2(6) . . . . ?
C24 N5 C21 C20 178.2(5) . . . . ?
C24 N5 C21 C22 -2.1(6) . . . . ?
C19 C20 C21 N5 27.6(8) . . . . ?
C51 C20 C21 N5 -155.8(5) . . . . ?
C19 C20 C21 C22 -152.0(6) . . . . ?
C51 C20 C21 C22 24.6(9) . . . . ?
N5 C21 C22 C23 1.5(7) . . . . ?
C20 C21 C22 C23 -178.8(6) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C21 N5 C24 C23 1.9(6) . . . . ?
C21 N5 C24 C25 -173.3(5) . . . . ?
C22 C23 C24 N5 -0.9(7) . . . . ?
C22 C23 C24 C25 173.7(6) . . . . ?
N5 C24 C25 C26 -26.9(9) . . . . ?
C23 C24 C25 C26 159.3(6) . . . . ?
N5 C24 C25 C111 150.5(6) . . . . ?
C23 C24 C25 C111 -23.3(10) . . . . ?
C24 C25 C26 N6 156.7(5) . . . . ?
C111 C25 C26 N6 -20.5(9) . . . . ?
C24 C25 C26 C27 -26.7(9) . . . . ?
C111 C25 C26 C27 156.1(6) . . . . ?
C29 N6 C26 C25 -177.7(5) . . . . ?
C29 N6 C26 C27 5.0(6) . . . . ?
C25 C26 C27 C28 -179.4(5) . . . . ?
N6 C26 C27 C28 -2.3(6) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C26 N6 C29 C30 176.5(5) . . . . ?
C26 N6 C29 C28 -5.7(6) . . . . ?
C27 C28 C29 N6 4.2(6) . . . . ?
C27 C28 C29 C30 -178.2(5) . . . . ?
N6 C29 C30 C1 -166.5(5) . . . . ?
C28 C29 C30 C1 16.3(9) . . . . ?
N6 C29 C30 C31 10.1(8) . . . . ?
C28 C29 C30 C31 -167.2(5) . . . . ?
N1 C1 C30 C29 25.0(8) . . . . ?
C2 C1 C30 C29 -159.6(5) . . . . ?
N1 C1 C30 C31 -151.6(5) . . . . ?
C2 C1 C30 C31 23.7(8) . . . . ?
C29 C30 C31 C32 53.7(7) . . . . ?
C1 C30 C31 C32 -129.6(5) . . . . ?
C29 C30 C31 C36 -127.2(6) . . . . ?
C1 C30 C31 C36 49.5(7) . . . . ?
C36 C31 C32 C33 -1.2(8) . . . . ?
C30 C31 C32 C33 177.9(5) . . . . ?
C31 C32 C33 C34 -0.1(10) . . . . ?
C32 C33 C34 C35 -0.4(10) . . . . ?
C33 C34 C35 C36 2.2(11) . . . . ?
C34 C35 C36 C31 -3.5(10) . . . . ?
C34 C35 C36 N37 176.2(6) . . . . ?
C32 C31 C36 C35 2.9(8) . . . . ?
C30 C31 C36 C35 -176.2(5) . . . . ?
C32 C31 C36 N37 -176.7(5) . . . . ?
C30 C31 C36 N37 4.2(8) . . . . ?
C35 C36 N37 C38 -113.1(7) . . . . ?
C31 C36 N37 C38 66.6(7) . . . . ?
C36 N37 C38 O39 6.5(9) . . . . ?
C36 N37 C38 C40 -176.7(5) . . . . ?
O39 C38 C40 C41 52.7(8) . . . . ?
N37 C38 C40 C41 -124.1(6) . . . . ?
C38 C40 C41 N42 -169.5(5) . . . . ?
C40 C41 N42 C43 -64.6(7) . . . . ?
C40 C41 N42 C44 173.5(6) . . . . ?
C43 N42 C44 C45 174.2(6) . . . . ?
C41 N42 C44 C45 -62.3(7) . . . . ?
N42 C44 C45 N46 -53.2(7) . . . . ?
C44 C45 N46 C85 -78.1(8) . . . . ?
C44 C45 N46 C65 155.8(6) . . . . ?
C19 C20 C51 C52 47.1(7) . . . . ?
C21 C20 C51 C52 -129.5(6) . . . . ?
C19 C20 C51 C56 -135.0(6) . . . . ?
C21 C20 C51 C56 48.4(7) . . . . ?
C56 C51 C52 C53 -2.3(8) . . . . ?
C20 C51 C52 C53 175.7(5) . . . . ?
C51 C52 C53 C54 -0.8(9) . . . . ?
C52 C53 C54 C55 3.2(10) . . . . ?
C53 C54 C55 C56 -2.5(10) . . . . ?
C54 C55 C56 N57 176.3(6) . . . . ?
C54 C55 C56 C51 -0.6(10) . . . . ?
C52 C51 C56 C55 3.0(8) . . . . ?
C20 C51 C56 C55 -175.0(5) . . . . ?
C52 C51 C56 N57 -173.7(5) . . . . ?
C20 C51 C56 N57 8.4(8) . . . . ?
C55 C56 N57 C58 -128.4(6) . . . . ?
C51 C56 N57 C58 48.3(9) . . . . ?
C56 N57 C58 O59 -7.6(10) . . . . ?
C56 N57 C58 C60 173.1(6) . . . . ?
O59 C58 C60 C61 12.8(9) . . . . ?
N57 C58 C60 C61 -167.9(6) . . . . ?
C58 C60 C61 N62 -62.3(9) . . . . ?
C60 C61 N62 C63 -65.0(9) . . . . ?
C60 C61 N62 C64 177.2(7) . . . . ?
C61 N62 C64 C65 -55.6(11) . . . . ?
C63 N62 C64 C65 -178.7(9) . . . . ?
N62 C64 C65 N46 -155.9(7) . . . . ?
C85 N46 C65 C64 169.7(8) . . . . ?
C45 N46 C65 C64 -67.4(9) . . . . ?
C11 C10 C71 C72 -135.4(6) . . . . ?
C9 C10 C71 C72 46.9(7) . . . . ?
C11 C10 C71 C76 50.1(8) . . . . ?
C9 C10 C71 C76 -127.7(6) . . . . ?
C76 C71 C72 C73 -3.5(9) . . . . ?
C10 C71 C72 C73 -178.3(6) . . . . ?
C71 C72 C73 C74 2.0(10) . . . . ?
C72 C73 C74 C75 1.0(11) . . . . ?
C73 C74 C75 C76 -2.3(12) . . . . ?
C74 C75 C76 N77 179.1(7) . . . . ?
C74 C75 C76 C71 0.7(11) . . . . ?
C72 C71 C76 C75 2.1(9) . . . . ?
C10 C71 C76 C75 176.8(6) . . . . ?
C72 C71 C76 N77 -176.2(6) . . . . ?
C10 C71 C76 N77 -1.6(9) . . . . ?
C75 C76 N77 C78 -128.1(8) . . . . ?
C71 C76 N77 C78 50.2(10) . . . . ?
C76 N77 C78 O79 -1.3(11) . . . . ?
C76 N77 C78 C80 -179.2(6) . . . . ?
O79 C78 C80 C81 0.1(11) . . . . ?
N77 C78 C80 C81 178.1(7) . . . . ?
C78 C80 C81 N82 70.1(9) . . . . ?
C80 C81 N82 C84 169.3(6) . . . . ?
C80 C81 N82 C83 44.7(9) . . . . ?
C81 N82 C84 C85 172.2(7) . . . . ?
C83 N82 C84 C85 -66.3(9) . . . . ?
N82 C84 C85 N46 -101.1(11) . . . . ?
C45 N46 C85 C84 174.8(9) . . . . ?
C65 N46 C85 C84 -63.5(12) . . . . ?
C4 C5 C91 C92 -51.8(10) . . . . ?
C6 C5 C91 C92 126.1(7) . . . . ?
C4 C5 C91 C96 133.4(7) . . . . ?
C6 C5 C91 C96 -48.7(10) . . . . ?
C96 C91 C92 F92 177.2(6) . . . . ?
C5 C91 C92 F92 2.1(11) . . . . ?
C96 C91 C92 C93 -0.2(11) . . . . ?
C5 C91 C92 C93 -175.3(7) . . . . ?
F92 C92 C93 F93 -0.1(10) . . . . ?
C91 C92 C93 F93 177.4(7) . . . . ?
F92 C92 C93 C94 -176.5(6) . . . . ?
C91 C92 C93 C94 1.0(11) . . . . ?
F93 C93 C94 C95 -178.9(7) . . . . ?
C92 C93 C94 C95 -2.5(11) . . . . ?
F93 C93 C94 F94 5.5(11) . . . . ?
C92 C93 C94 F94 -178.0(7) . . . . ?
F94 C94 C95 C96 178.8(7) . . . . ?
C93 C94 C95 C96 3.3(12) . . . . ?
F94 C94 C95 F95 -1.6(12) . . . . ?
C93 C94 C95 F95 -177.1(7) . . . . ?
C94 C95 C96 F96 -179.9(7) . . . . ?
F95 C95 C96 F96 0.5(10) . . . . ?
C94 C95 C96 C91 -2.5(12) . . . . ?
F95 C95 C96 C91 177.9(7) . . . . ?
C92 C91 C96 C95 1.0(11) . . . . ?
C5 C91 C96 C95 176.1(7) . . . . ?
C92 C91 C96 F96 178.4(6) . . . . ?
C5 C91 C96 F96 -6.4(11) . . . . ?
C14 C15 C101 C106 126.9(6) . . . . ?
C16 C15 C101 C106 -54.6(8) . . . . ?
C14 C15 C101 C102 -56.8(8) . . . . ?
C16 C15 C101 C102 121.8(6) . . . . ?
C106 C101 C102 F102 177.5(5) . . . . ?
C15 C101 C102 F102 1.0(9) . . . . ?
C106 C101 C102 C103 1.5(9) . . . . ?
C15 C101 C102 C103 -175.1(6) . . . . ?
F102 C102 C103 F103 2.4(10) . . . . ?
C101 C102 C103 F103 178.5(6) . . . . ?
F102 C102 C103 C104 -178.5(7) . . . . ?
C101 C102 C103 C104 -2.4(11) . . . . ?
F103 C103 C104 F104 -2.3(12) . . . . ?
C102 C103 C104 F104 178.6(7) . . . . ?
F103 C103 C104 C105 -178.3(8) . . . . ?
C102 C103 C104 C105 2.6(13) . . . . ?
C103 C104 C105 F105 178.3(8) . . . . ?
F104 C104 C105 F105 2.3(13) . . . . ?
C103 C104 C105 C106 -1.9(13) . . . . ?
F104 C104 C105 C106 -177.9(7) . . . . ?
C102 C101 C106 F106 179.5(5) . . . . ?
C15 C101 C106 F106 -3.8(9) . . . . ?
C102 C101 C106 C105 -0.8(10) . . . . ?
C15 C101 C106 C105 175.8(7) . . . . ?
F105 C105 C106 C101 -179.2(7) . . . . ?
C104 C105 C106 C101 1.0(12) . . . . ?
F105 C105 C106 F106 0.5(11) . . . . ?
C104 C105 C106 F106 -179.3(7) . . . . ?
C26 C25 C111 C116 131.6(7) . . . . ?
C24 C25 C111 C116 -45.7(8) . . . . ?
C26 C25 C111 C112 -49.2(8) . . . . ?
C24 C25 C111 C112 133.5(6) . . . . ?
C116 C111 C112 F112 178.7(6) . . . . ?
C25 C111 C112 F112 -0.5(9) . . . . ?
C116 C111 C112 C113 -0.3(9) . . . . ?
C25 C111 C112 C113 -179.5(6) . . . . ?
F112 C112 C113 F113 1.2(10) . . . . ?
C111 C112 C113 F113 -179.8(6) . . . . ?
F112 C112 C113 C114 179.5(7) . . . . ?
C111 C112 C113 C114 -1.5(11) . . . . ?
F113 C113 C114 F114 -1.2(13) . . . . ?
C112 C113 C114 F114 -179.5(7) . . . . ?
F113 C113 C114 C115 -179.2(8) . . . . ?
C112 C113 C114 C115 2.5(13) . . . . ?
F114 C114 C115 F115 3.0(13) . . . . ?
C113 C114 C115 F115 -178.9(8) . . . . ?
F114 C114 C115 C116 -179.8(8) . . . . ?
C113 C114 C115 C116 -1.7(13) . . . . ?
C112 C111 C116 F116 176.0(6) . . . . ?
C25 C111 C116 F116 -4.8(10) . . . . ?
C112 C111 C116 C115 1.2(11) . . . . ?
C25 C111 C116 C115 -179.7(7) . . . . ?
F115 C115 C116 F116 1.9(12) . . . . ?
C114 C115 C116 F116 -175.3(7) . . . . ?
F115 C115 C116 C111 177.0(8) . . . . ?
C114 C115 C116 C111 -0.2(13) . . . . ?
O152 C151 C152 F153 -132.0(10) . . . . ?
O151 C151 C152 F153 51.5(13) . . . . ?
O152 C151 C152 F152 -4.7(14) . . . . ?
O151 C151 C152 F152 178.8(10) . . . . ?
O152 C151 C152 F151 104.5(11) . . . . ?
O151 C151 C152 F151 -72.0(12) . . . . ?
O202 C201 C202 F203 -3.0(16) . . . . ?
O201 C201 C202 F203 -174.9(10) . . . . ?
O202 C201 C202 F202 117.1(14) . . . . ?
O201 C201 C202 F202 -54.8(15) . . . . ?
O202 C201 C202 F201 -123.4(13) . . . . ?
O201 C201 C202 F201 64.7(13) . . . . ?
O252 C251 C252 F252 128.7(10) . . . . ?
O251 C251 C252 F252 -52.1(14) . . . . ?
O252 C251 C252 F253 0.6(15) . . . . ?
O251 C251 C252 F253 179.7(10) . . . . ?
O252 C251 C252 F251 -121.0(10) . . . . ?
O251 C251 C252 F251 58.2(12) . . . . ?
O301 C301 C302 F302 15.1(19) . . . . ?
O302 C301 C302 F302 -160.2(14) . . . . ?
O301 C301 C302 F301 -125.2(10) . . . . ?
O302 C301 C302 F301 59.4(13) . . . . ?
O301 C301 C302 F303 128.2(10) . . . . ?
O302 C301 C302 F303 -47.2(14) . . . . ?
O352 C351 C352 F352 39.5(12) . . . . ?
O351 C351 C352 F352 -137.3(8) . . . . ?
O352 C351 C352 F353 -80.2(11) . . . . ?
O351 C351 C352 F353 103.0(10) . . . . ?
O352 C351 C352 F351 158.1(9) . . . . ?
O351 C351 C352 F351 -18.7(11) . . . . ?
O402 C401 C402 F403 -125.0(15) . . . . ?
O401 C401 C402 F403 36(2) . . . . ?
O402 C401 C402 F401 111.2(17) . . . . ?
O401 C401 C402 F401 -87(2) . . . . ?
O402 C401 C402 F402 -10.3(19) . . . . ?
O401 C401 C402 F402 151.1(17) . . . . ?
O452 C451 C452 F452 41(2) . . . . ?
O451 C451 C452 F452 -134.6(13) . . . . ?
O452 C451 C452 F451 169.5(15) . . . . ?
O451 C451 C452 F451 -6.4(14) . . . . ?
O452 C451 C452 F453 -70.6(18) . . . . ?
O451 C451 C452 F453 113.6(13) . . . . ?
O502 C501 C502 F502 155.8(10) . . . . ?
O501 C501 C502 F502 -25.0(13) . . . . ?
O502 C501 C502 F503 -88.3(12) . . . . ?
O501 C501 C502 F503 90.9(11) . . . . ?
O502 C501 C502 F501 28.7(12) . . . . ?
O501 C501 C502 F501 -152.1(8) . . . . ?

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#===END OF CIF FILE FOR SL463T_2                                               #
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