# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_NB211
_database_code_depnum_ccdc_archive 'CCDC 2207245'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C162 H94 B4 Dy2 F62 N22 S4'
_chemical_formula_sum            'C162 H94 B4 Dy2 F62 N22 S4'
_chemical_formula_weight         4023.07
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4364(9)
_cell_length_b                   16.9248(11)
_cell_length_c                   17.7462(11)
_cell_angle_alpha                85.374(2)
_cell_angle_beta                 66.379(2)
_cell_angle_gamma                67.884(2)
_cell_volume                     4175.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.5128
_cell_measurement_theta_max      27.4464
_cell_measurement_wavelength     0.710730

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

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1994
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.066
_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  0.649
_exptl_absorpt_correction_T_max  0.734

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

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0328
_diffrn_reflns_av_uneti/neti     0.0446
_diffrn_reflns_number            55110
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_reflns_number_total             18702
_reflns_number_gt                14341
_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       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_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)+(0.0138P)²+22.3208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18702
_refine_ls_number_parameters     1286
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.368
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.119

#...............................................................................
# .RES SHELXL file: job_sq.res
#...............................................................................



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

#...............................................................................
# .FAB SHELXL file: job_sq.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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
Dy1 Dy 0.28642(2) 0.75660(2) 0.05677(2) 0.02588(6) Uani 1 1 d . . . . .
S1 S 0.45268(12) 0.88227(10) 0.22713(9) 0.0448(3) Uani 1 1 d . . . . .
S2 S 0.62369(10) 0.98204(9) 0.15882(8) 0.0364(3) Uani 1 1 d . . . . .
F1 F 0.37852(19) 0.82393(17) 0.02737(16) 0.0311(6) Uani 1 1 d . . . . .
F2 F 0.5446(3) 0.7343(2) 0.4851(2) 0.0528(9) Uani 1 1 d . . . . .
F3 F 0.4878(2) 0.8618(2) 0.54521(18) 0.0498(8) Uani 1 1 d . . . . .
F4 F 0.7209(3) 0.7259(2) 0.4314(2) 0.0666(11) Uani 1 1 d . . . . .
F5 F 0.6566(3) 0.7980(3) 0.5502(2) 0.0639(11) Uani 1 1 d . . . . .
F6 F 0.7718(2) 0.8557(3) 0.3896(2) 0.0678(12) Uani 1 1 d . . . . .
F7 F 0.6408(3) 0.9434(3) 0.4819(2) 0.0609(10) Uani 1 1 d . . . . .
N1 N 0.1586(3) 0.6545(3) 0.0129(2) 0.0301(9) Uani 1 1 d . . . . .
N2 N 0.2275(3) 0.6878(2) -0.0186(2) 0.0259(8) Uani 1 1 d . . . . .
N3 N 0.3776(3) 0.7290(2) -0.1062(2) 0.0257(8) Uani 1 1 d . . . . .
N4 N 0.0714(3) 0.7263(3) 0.1563(2) 0.0317(9) Uani 1 1 d . . . . .
N5 N 0.1191(3) 0.7791(2) 0.1461(2) 0.0280(8) Uani 1 1 d . . . . .
N6 N 0.1844(3) 0.9016(2) 0.1495(2) 0.0291(8) Uani 1 1 d . . . . .
N7 N 0.2124(3) 0.5859(2) 0.1231(2) 0.0307(9) Uani 1 1 d . . . . .
N8 N 0.2853(3) 0.6144(2) 0.1006(2) 0.0279(8) Uani 1 1 d . . . . .
N9 N 0.4467(3) 0.6419(3) 0.0550(2) 0.0297(9) Uani 1 1 d . . . . .
N11 N 0.2859(3) 0.7452(2) 0.2042(2) 0.0268(8) Uani 1 1 d . . . . .
N12 N 0.1973(3) 0.8737(2) -0.0178(2) 0.0245(8) Uani 1 1 d . . . . .
C1 C 0.1421(4) 0.6303(3) -0.0485(3) 0.0334(11) Uani 1 1 d . . . . .
H1 H 0.096703 0.605623 -0.042080 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2021(3) 0.6475(3) -0.1219(3) 0.0312(10) Uani 1 1 d . . . . .
H2 H 0.206707 0.637769 -0.175651 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2553(3) 0.6826(3) -0.1001(3) 0.0245(9) Uani 1 1 d . . . . .
C4 C 0.3348(3) 0.7098(3) -0.1487(3) 0.0257(9) Uani 1 1 d . . . . .
C5 C 0.3651(4) 0.7135(3) -0.2335(3) 0.0352(11) Uani 1 1 d . . . . .
H5 H 0.333612 0.699481 -0.262042 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4417(4) 0.7377(4) -0.2757(3) 0.0453(14) Uani 1 1 d . . . . .
H6 H 0.463638 0.740919 -0.333704 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4862(4) 0.7571(4) -0.2324(3) 0.0392(12) Uani 1 1 d . . . . .
H7 H 0.539610 0.773384 -0.260123 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4514(3) 0.7524(3) -0.1481(3) 0.0310(10) Uani 1 1 d . . . . .
H8 H 0.481598 0.766549 -0.118350 0.037 Uiso 1 1 calc R U . . .
C9 C -0.0174(4) 0.7625(4) 0.2157(3) 0.0401(12) Uani 1 1 d . . . . .
H9 H -0.064976 0.738295 0.234493 0.048 Uiso 1 1 calc R U . . .
C10 C -0.0279(4) 0.8398(3) 0.2446(3) 0.0406(12) Uani 1 1 d . . . . .
H10 H -0.083055 0.879363 0.286305 0.049 Uiso 1 1 calc R U . . .
C11 C 0.0595(3) 0.8481(3) 0.1996(3) 0.0297(10) Uani 1 1 d . . . . .
C12 C 0.0935(3) 0.9157(3) 0.2022(3) 0.0305(10) Uani 1 1 d . . . . .
C13 C 0.0369(4) 0.9893(3) 0.2561(3) 0.0453(14) Uani 1 1 d . . . . .
H13 H -0.027520 0.998377 0.292038 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0752(5) 1.0485(4) 0.2568(4) 0.0552(17) Uani 1 1 d . . . . .
H14 H 0.037763 1.098795 0.293622 0.066 Uiso 1 1 calc R U . . .
C15 C 0.1680(5) 1.0345(3) 0.2039(4) 0.0502(15) Uani 1 1 d . . . . .
H15 H 0.196206 1.074401 0.203458 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2195(4) 0.9603(3) 0.1510(3) 0.0371(12) Uani 1 1 d . . . . .
H16 H 0.283463 0.950966 0.113734 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2398(4) 0.5078(3) 0.1509(3) 0.0391(12) Uani 1 1 d . . . . .
H17 H 0.201713 0.473953 0.170065 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3300(4) 0.4847(3) 0.1472(3) 0.0395(12) Uani 1 1 d . . . . .
H18 H 0.366460 0.433474 0.163499 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3572(4) 0.5533(3) 0.1143(3) 0.0290(10) Uani 1 1 d . . . . .
C20 C 0.4450(4) 0.5691(3) 0.0918(3) 0.0309(10) Uani 1 1 d . . . . .
C21 C 0.5235(4) 0.5130(3) 0.1068(3) 0.0413(13) Uani 1 1 d . . . . .
H21 H 0.521083 0.462006 0.132470 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6032(4) 0.5313(4) 0.0847(4) 0.0457(14) Uani 1 1 d . . . . .
H22 H 0.656956 0.493438 0.094663 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6051(4) 0.6061(4) 0.0472(4) 0.0473(14) Uani 1 1 d . . . . .
H23 H 0.659967 0.620542 0.031023 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5252(4) 0.6593(4) 0.0341(3) 0.0374(12) Uani 1 1 d . . . . .
H24 H 0.526284 0.710813 0.008877 0.045 Uiso 1 1 calc R U . . .
C25 C 0.2379(3) 0.7082(3) 0.2658(3) 0.0305(10) Uani 1 1 d . . . . .
H25 H 0.197531 0.684994 0.257293 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2447(4) 0.7021(3) 0.3417(3) 0.0378(12) Uani 1 1 d . . . . .
H26 H 0.210523 0.674196 0.383680 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3005(4) 0.7366(4) 0.3553(3) 0.0407(12) Uani 1 1 d . . . . .
H27 H 0.305668 0.732671 0.407055 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3506(4) 0.7777(3) 0.2932(3) 0.0332(11) Uani 1 1 d . . . . .
C29 C 0.3405(3) 0.7788(3) 0.2182(3) 0.0294(10) Uani 1 1 d . . . . .
H29 H 0.374878 0.805223 0.174562 0.035 Uiso 1 1 calc R U . . .
C30 C 0.4116(4) 0.8169(3) 0.3027(3) 0.0360(11) Uani 1 1 d . . . . .
C31 C 0.4437(4) 0.8065(4) 0.3637(3) 0.0430(13) Uani 1 1 d . . . . .
H31 H 0.424712 0.774377 0.409378 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5081(4) 0.8477(4) 0.3537(3) 0.0409(13) Uani 1 1 d D . . . .
C33 C 0.6168(6) 0.9004(6) 0.2370(15) 0.0343(9) Uani 0.208(3) 1 d D . P A 1
C34 C 0.6808(10) 0.8058(7) 0.2021(13) 0.0343(9) Uani 0.208(3) 1 d D . P A 1
H34A H 0.672681 0.768273 0.247344 0.051 Uiso 0.208(3) 1 calc R U P A 1
H34B H 0.748176 0.799559 0.175600 0.051 Uiso 0.208(3) 1 calc R U P A 1
H34C H 0.661948 0.789949 0.161534 0.051 Uiso 0.208(3) 1 calc R U P A 1
C35 C 0.5120(6) 0.9169(6) 0.2865(16) 0.0343(9) Uani 0.208(3) 1 d D . P A 1
C44 C 0.4489(10) 1.0113(7) 0.3137(16) 0.0343(9) Uani 0.208(3) 1 d D . P A 1
H44A H 0.480929 1.037723 0.333975 0.051 Uiso 0.208(3) 1 calc R U P A 1
H44B H 0.387235 1.016104 0.357884 0.051 Uiso 0.208(3) 1 calc R U P A 1
H44C H 0.438112 1.040704 0.266680 0.051 Uiso 0.208(3) 1 calc R U P A 1
C33B C 0.6038(6) 0.9056(6) 0.2364(10) 0.0343(9) Uani 0.311(3) 1 d D . P A 2
C34B C 0.6688(8) 0.8153(6) 0.1900(8) 0.0343(9) Uani 0.311(3) 1 d D . P A 2
H34D H 0.667581 0.771742 0.229974 0.051 Uiso 0.311(3) 1 calc R U P A 2
H34E H 0.734739 0.812380 0.160300 0.051 Uiso 0.311(3) 1 calc R U P A 2
H34F H 0.645144 0.804784 0.150707 0.051 Uiso 0.311(3) 1 calc R U P A 2
C35B C 0.5007(6) 0.9172(6) 0.2878(11) 0.0343(9) Uani 0.311(3) 1 d D . P A 2
C44B C 0.4374(8) 1.0070(6) 0.3309(10) 0.0343(9) Uani 0.311(3) 1 d D . P A 2
H44D H 0.462904 1.019981 0.367637 0.051 Uiso 0.311(3) 1 calc R U P A 2
H44E H 0.371942 1.009763 0.363263 0.051 Uiso 0.311(3) 1 calc R U P A 2
H44F H 0.436701 1.048893 0.289445 0.051 Uiso 0.311(3) 1 calc R U P A 2
C33C C 0.5630(5) 0.9513(4) 0.2659(6) 0.0343(9) Uani 0.481(3) 1 d D . P A 3
C34C C 0.4701(6) 1.0278(5) 0.3170(6) 0.0343(9) Uani 0.481(3) 1 d D . P A 3
H34G H 0.421833 1.037543 0.294477 0.051 Uiso 0.481(3) 1 calc R U P A 3
H34H H 0.484671 1.079365 0.313879 0.051 Uiso 0.481(3) 1 calc R U P A 3
H34I H 0.445276 1.014772 0.374664 0.051 Uiso 0.481(3) 1 calc R U P A 3
C35C C 0.5491(5) 0.8686(4) 0.2617(5) 0.0343(9) Uani 0.481(3) 1 d D . P A 3
C44C C 0.6396(6) 0.7961(5) 0.2061(6) 0.0343(9) Uani 0.481(3) 1 d D . P A 3
H44G H 0.667854 0.816750 0.152356 0.051 Uiso 0.481(3) 1 calc R U P A 3
H44H H 0.622965 0.748339 0.198460 0.051 Uiso 0.481(3) 1 calc R U P A 3
H44I H 0.685880 0.776787 0.231765 0.051 Uiso 0.481(3) 1 calc R U P A 3
C36 C 0.6453(4) 0.9264(3) 0.2991(3) 0.0372(12) Uani 1 1 d . . . . .
C37 C 0.6272(4) 0.8886(3) 0.3701(3) 0.0327(10) Uani 1 1 d . . . . .
C38 C 0.5583(4) 0.8486(3) 0.3978(3) 0.0335(11) Uani 1 1 d . . . . .
C39 C 0.5575(4) 0.8090(4) 0.4771(3) 0.0399(12) Uani 1 1 d . . . . .
C40 C 0.6544(4) 0.8001(4) 0.4756(3) 0.0450(14) Uani 1 1 d . . . . .
C41 C 0.6770(4) 0.8744(4) 0.4277(3) 0.0419(13) Uani 1 1 d . . . . .
C42 C 0.7126(4) 0.9644(3) 0.2568(3) 0.0369(11) Uani 1 1 d . . . . .
H42 H 0.755248 0.969228 0.278176 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7119(4) 0.9936(3) 0.1835(3) 0.0329(11) Uani 1 1 d . . . . .
C45 C 0.7749(3) 1.0337(3) 0.1275(3) 0.0289(10) Uani 1 1 d . . . . .
C46 C 0.1409(4) 0.9722(3) -0.1338(3) 0.0353(11) Uani 1 1 d . . . . .
H46 H 0.121409 1.005754 -0.173560 0.042 Uiso 1 1 calc R U . . .
C47 C 0.0864(4) 0.9297(3) -0.0824(3) 0.0372(12) Uani 1 1 d . . . . .
H47 H 0.028487 0.934017 -0.085335 0.045 Uiso 1 1 calc R U . . .
C48 C 0.1176(3) 0.8802(3) -0.0260(3) 0.0284(10) Uani 1 1 d . . . . .
H48 H 0.080728 0.849425 0.008392 0.034 Uiso 1 1 calc R U . . .
C49 C 0.2480(3) 0.9179(3) -0.0666(3) 0.0273(9) Uani 1 1 d . . . . .
H49 H 0.302760 0.916116 -0.059152 0.033 Uiso 1 1 calc R U . . .
B1 B 0.1223(4) 0.6390(4) 0.1062(3) 0.0312(12) Uani 1 1 d . . . . .
H1B H 0.074380 0.603733 0.118799 0.037 Uiso 1 1 d . U . . .
F8 F 0.0621(9) 0.3116(7) 0.6195(6) 0.0448(9) Uani 0.434(3) 1 d . U P B 1
F9 F -0.0725(6) 0.4207(6) 0.6583(6) 0.0448(9) Uani 0.434(3) 1 d . U P B 1
F10 F -0.0102(7) 0.3707(8) 0.5344(8) 0.0448(9) Uani 0.434(3) 1 d . U P B 1
F8B F 0.0224(12) 0.3386(10) 0.6491(10) 0.0448(9) Uani 0.227(3) 1 d . U P B 2
F9B F -0.0960(11) 0.4458(10) 0.6419(10) 0.0448(9) Uani 0.227(3) 1 d . U P B 2
F10B F 0.0150(13) 0.3514(12) 0.5288(14) 0.0448(9) Uani 0.227(3) 1 d . U P B 2
F8C F 0.0697(11) 0.2996(9) 0.5981(8) 0.0448(9) Uani 0.339(3) 1 d . U P B 3
F9C F -0.0520(8) 0.3989(7) 0.6821(7) 0.0448(9) Uani 0.339(3) 1 d . U P B 3
F10C F -0.0348(9) 0.3752(9) 0.5595(8) 0.0448(9) Uani 0.339(3) 1 d . U P B 3
F11 F 0.3256(13) 0.3675(8) 0.3727(11) 0.0688(14) Uani 0.259(3) 1 d D . P C 1
F12 F 0.2607(10) 0.4848(11) 0.3315(9) 0.0688(14) Uani 0.259(3) 1 d D . P C 1
F13 F 0.3502(11) 0.4798(11) 0.3946(9) 0.0688(14) Uani 0.259(3) 1 d D . P C 1
F11B F 0.3512(9) 0.3735(7) 0.3951(8) 0.0688(14) Uani 0.316(3) 1 d D . P C 2
F12B F 0.2606(9) 0.4310(10) 0.3339(6) 0.0688(14) Uani 0.316(3) 1 d D . P C 2
F13B F 0.3236(11) 0.5063(8) 0.3673(9) 0.0688(14) Uani 0.316(3) 1 d D . P C 2
F11C F 0.3684(7) 0.4072(7) 0.4087(6) 0.0688(14) Uani 0.425(3) 1 d . . P C 3
F12C F 0.2936(9) 0.3900(7) 0.3389(6) 0.0688(14) Uani 0.425(3) 1 d . . P C 3
F13C F 0.2948(9) 0.5131(7) 0.3513(6) 0.0688(14) Uani 0.425(3) 1 d . . P C 3
F14 F -0.1421(12) 0.7593(11) 1.0207(9) 0.0568(9) Uani 0.241(3) 1 d . U P D 1
F15 F -0.0301(11) 0.7962(11) 0.9486(10) 0.0568(9) Uani 0.241(3) 1 d . U P D 1
F16 F -0.1704(12) 0.8821(10) 0.9724(10) 0.0568(9) Uani 0.241(3) 1 d . U P D 1
F14B F -0.2007(3) 0.8528(4) 0.9956(4) 0.0568(9) Uani 0.497(3) 1 d D U P D 2
F15B F -0.0986(5) 0.7268(3) 0.9992(4) 0.0568(9) Uani 0.497(3) 1 d D U P D 2
F16B F -0.0478(4) 0.8248(4) 0.9351(5) 0.0568(9) Uani 0.497(3) 1 d D U P D 2
F14C F -0.2092(10) 0.8119(10) 1.0126(9) 0.0568(9) Uani 0.262(3) 1 d . . P D 3
F15C F -0.0702(11) 0.7344(9) 0.9955(10) 0.0568(9) Uani 0.262(3) 1 d . . P D 3
F16C F -0.0917(12) 0.8538(9) 0.9405(9) 0.0568(9) Uani 0.262(3) 1 d . . P D 3
F17 F -0.3394(6) 0.8412(6) 0.8012(7) 0.0694(13) Uani 0.508(3) 1 d . . P E 1
F18 F -0.3263(6) 0.7085(6) 0.8228(7) 0.0694(13) Uani 0.508(3) 1 d . . P E 1
F19 F -0.2630(6) 0.7428(6) 0.6983(6) 0.0694(13) Uani 0.508(3) 1 d . . P E 1
F17B F -0.3492(15) 0.7471(15) 0.8643(17) 0.0694(13) Uani 0.193(3) 1 d . . P E 2
F18B F -0.2659(15) 0.6889(14) 0.7316(18) 0.0694(13) Uani 0.193(3) 1 d . . P E 2
F19B F -0.3101(16) 0.8224(17) 0.7575(18) 0.0694(13) Uani 0.193(3) 1 d . . P E 2
F17C F -0.3575(7) 0.8198(8) 0.8322(9) 0.0694(13) Uani 0.299(3) 1 d D . P E 3
F18C F -0.3007(11) 0.6857(7) 0.7924(13) 0.0694(13) Uani 0.299(3) 1 d D . P E 3
F19C F -0.2739(11) 0.7772(10) 0.7076(7) 0.0694(13) Uani 0.299(3) 1 d D . P E 3
F20 F 0.4808(4) 0.4167(4) 0.5883(5) 0.087(3) Uani 0.754(11) 1 d . U P F 1
F21 F 0.4558(3) 0.5427(4) 0.6188(5) 0.067(2) Uani 0.754(11) 1 d . U P F 1
F22 F 0.4823(4) 0.4471(7) 0.7005(4) 0.097(3) Uani 0.754(11) 1 d . U P F 1
F20B F 0.4617(15) 0.4997(18) 0.5832(14) 0.088(7) Uani 0.246(11) 1 d . U P F 2
F21B F 0.4600(14) 0.5141(15) 0.7004(13) 0.078(7) Uani 0.246(11) 1 d . U P F 2
F22B F 0.4881(12) 0.3970(11) 0.6559(15) 0.071(6) Uani 0.246(11) 1 d . U P F 2
F23 F 0.2236(2) 0.3753(2) 0.9041(2) 0.0534(9) Uani 1 1 d . . . . .
F24 F 0.0802(3) 0.4643(2) 0.9273(2) 0.0593(10) Uani 1 1 d . . . . .
F25 F 0.1434(3) 0.3540(2) 0.8436(2) 0.0529(9) Uani 1 1 d . . . . .
F26 F -0.0760(8) 0.9258(7) 0.5355(7) 0.042(3) Uani 0.387(3) 1 d . U P G -1
F27 F 0.0336(8) 0.8096(8) 0.4201(8) 0.044(5) Uani 0.387(3) 1 d . U P G -1
F28 F 0.0592(10) 0.9147(8) 0.4220(7) 0.030(2) Uani 0.387(3) 1 d . U P G -1
F26B F -0.0747(12) 0.9057(10) 0.5178(11) 0.045(4) Uani 0.268(3) 1 d . U P G -2
F27B F 0.0133(15) 0.8106(10) 0.4336(12) 0.014(3) Uani 0.268(3) 1 d . U P G -2
F28B F 0.0316(12) 0.9335(10) 0.4404(10) 0.049(5) Uani 0.268(3) 1 d . U P G -2
F26C F -0.0470(8) 0.9293(7) 0.5048(7) 0.041(2) Uani 0.345(3) 1 d . U P G -3
F27C F -0.0131(9) 0.8194(8) 0.4534(7) 0.045(4) Uani 0.345(3) 1 d . U P G -3
F28C F 0.0932(9) 0.8981(8) 0.4024(8) 0.054(4) Uani 0.345(3) 1 d . U P G -3
F29 F 0.2125(5) 0.8711(5) 0.6962(4) 0.0500(9) Uani 0.524(3) 1 d D . P H 1
F30 F 0.3290(5) 0.8135(4) 0.5798(4) 0.0500(9) Uani 0.524(3) 1 d D . P H 1
F31 F 0.2278(6) 0.9421(4) 0.5869(5) 0.0500(9) Uani 0.524(3) 1 d D . P H 1
F29B F 0.2035(7) 0.9023(7) 0.6810(5) 0.0500(9) Uani 0.326(3) 1 d D . P H 2
F30B F 0.3270(8) 0.7980(5) 0.6015(6) 0.0500(9) Uani 0.326(3) 1 d D . P H 2
F31B F 0.2695(8) 0.9153(6) 0.5496(6) 0.0500(9) Uani 0.326(3) 1 d D . P H 2
F29C F 0.2496(19) 0.8582(19) 0.6793(19) 0.0500(9) Uani 0.149(3) 1 d . . P H 3
F30C F 0.3223(18) 0.8483(17) 0.5505(16) 0.0500(9) Uani 0.149(3) 1 d . . P H 3
F31C F 0.1913(18) 0.9550(16) 0.6259(17) 0.0500(9) Uani 0.149(3) 1 d . . P H 3
C50 C 0.0998(3) 0.5623(3) 0.6023(3) 0.0280(10) Uani 1 1 d . . . . .
C51 C 0.0455(4) 0.5113(3) 0.6244(3) 0.0307(10) Uani 1 1 d . . . . .
H51 H -0.006894 0.523398 0.676730 0.037 Uiso 1 1 calc R U . . .
C52 C 0.0658(4) 0.4432(3) 0.5723(3) 0.0361(11) Uani 1 1 d . . . . .
C53 C 0.1427(4) 0.4228(3) 0.4960(3) 0.0409(13) Uani 1 1 d . . . . .
H53 H 0.156597 0.376226 0.460381 0.049 Uiso 1 1 calc R U . . .
C54 C 0.1988(4) 0.4714(3) 0.4729(3) 0.0360(11) Uani 1 1 d . . . . .
C55 C 0.0096(5) 0.3871(4) 0.5984(4) 0.0457(14) Uani 1 1 d . . . . .
C56 C 0.1767(4) 0.5401(3) 0.5249(3) 0.0325(10) Uani 1 1 d . . . . .
H56 H 0.215278 0.573546 0.507270 0.039 Uiso 1 1 calc R U . . .
C57 C 0.2845(5) 0.4477(4) 0.3929(4) 0.0570(17) Uani 1 1 d D . . . .
C58 C -0.0145(3) 0.6783(3) 0.7395(3) 0.0300(10) Uani 1 1 d . . . . .
C59 C -0.0240(3) 0.7126(3) 0.8137(3) 0.0312(10) Uani 1 1 d . . . . .
H59 H 0.032436 0.704340 0.821576 0.037 Uiso 1 1 calc R U . . .
C60 C -0.1125(4) 0.7579(3) 0.8759(3) 0.0385(12) Uani 1 1 d . . . . .
C61 C -0.1965(4) 0.7705(3) 0.8669(4) 0.0438(13) Uani 1 1 d . . . . .
H61 H -0.257275 0.799848 0.909750 0.053 Uiso 1 1 calc R U . . .
C62 C -0.1895(4) 0.7394(3) 0.7940(4) 0.0438(13) Uani 1 1 d . . . . .
C63 C -0.1011(4) 0.6950(3) 0.7320(3) 0.0368(11) Uani 1 1 d . . . . .
H63 H -0.098982 0.675063 0.682515 0.044 Uiso 1 1 calc R U . . .
C64 C -0.1153(3) 0.7926(3) 0.9538(3) 0.0504(14) Uani 1 1 d D U . . .
C65 C -0.2802(4) 0.7558(4) 0.7831(5) 0.0616(19) Uani 1 1 d D . . . .
C66 C 0.1688(3) 0.5726(3) 0.7037(3) 0.0269(9) Uani 1 1 d . . . . .
C67 C 0.2672(3) 0.5539(3) 0.6661(3) 0.0298(10) Uani 1 1 d . . . . .
H67 H 0.291274 0.583859 0.620209 0.036 Uiso 1 1 calc R U . . .
C68 C 0.3314(3) 0.4924(3) 0.6939(3) 0.0328(10) Uani 1 1 d . . . . .
C69 C 0.2995(4) 0.4468(3) 0.7605(3) 0.0340(11) Uani 1 1 d . . . . .
H69 H 0.343190 0.405123 0.779543 0.041 Uiso 1 1 calc R U . . .
C70 C 0.2020(3) 0.4639(3) 0.7983(3) 0.0303(10) Uani 1 1 d . . . . .
C71 C 0.1387(3) 0.5253(3) 0.7703(3) 0.0289(10) Uani 1 1 d . . . . .
H71 H 0.072333 0.535559 0.797339 0.035 Uiso 1 1 calc R U . . .
C72 C 0.4365(4) 0.4754(4) 0.6522(4) 0.0465(14) Uani 1 1 d . . . . .
C73 C 0.1627(4) 0.4150(3) 0.8681(3) 0.0379(12) Uani 1 1 d . . . . .
C74 C 0.1139(3) 0.7139(3) 0.6182(3) 0.0286(10) Uani 1 1 d . . . . .
C75 C 0.0694(3) 0.7529(3) 0.5645(3) 0.0294(10) Uani 1 1 d . . . . .
H75 H 0.032992 0.727444 0.552390 0.035 Uiso 1 1 calc R U . . .
C76 C 0.0766(4) 0.8272(3) 0.5285(3) 0.0410(9) Uani 1 1 d . U . . .
C77 C 0.1314(4) 0.8649(3) 0.5425(3) 0.0336(11) Uani 1 1 d . . . . .
H77 H 0.137447 0.915224 0.517305 0.040 Uiso 1 1 calc R U . . .
C78 C 0.1770(4) 0.8272(3) 0.5943(3) 0.0329(10) Uani 1 1 d . . . . .
C79 C 0.1672(3) 0.7538(3) 0.6320(3) 0.0280(10) Uani 1 1 d . . . . .
H79 H 0.198045 0.730349 0.668444 0.034 Uiso 1 1 calc R U . . .
C80 C 0.0222(4) 0.8683(4) 0.4754(3) 0.0410(9) Uani 1 1 d . U . . .
C81 C 0.2380(4) 0.8642(4) 0.6100(4) 0.0452(13) Uani 1 1 d . . . . .
B2 B 0.0910(4) 0.6328(3) 0.6663(3) 0.0278(11) 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
Dy1 F1 2.105(3) . ?
Dy1 N5 2.457(4) . ?
Dy1 N8 2.473(4) . ?
Dy1 N2 2.495(4) . ?
Dy1 N12 2.601(3) . ?
Dy1 N11 2.605(4) . ?
Dy1 N9 2.608(4) . ?
Dy1 N6 2.624(4) . ?
Dy1 N3 2.654(4) . ?
S1 C30 1.754(5) . ?
S1 C35B 1.808(17) . ?
S1 C35C 1.851(9) . ?
S1 C35 1.94(2) . ?
S2 C43 1.752(5) . ?
S2 C33B 1.829(14) . ?
S2 C33 1.88(2) . ?
S2 C33C 1.895(9) . ?
F2 C39 1.345(6) . ?
F3 C39 1.365(6) . ?
F4 C40 1.350(7) . ?
F5 C40 1.336(6) . ?
F6 C41 1.343(6) . ?
F7 C41 1.358(7) . ?
N1 C1 1.350(6) . ?
N1 N2 1.355(5) . ?
N1 B1 1.556(6) . ?
N2 C3 1.329(5) . ?
N3 C8 1.330(6) . ?
N3 C4 1.345(6) . ?
N4 C9 1.347(6) . ?
N4 N5 1.354(5) . ?
N4 B1 1.535(7) . ?
N5 C11 1.340(6) . ?
N6 C16 1.330(6) . ?
N6 C12 1.346(6) . ?
N7 C17 1.348(6) . ?
N7 N8 1.360(5) . ?
N7 B1 1.549(7) . ?
N8 C19 1.340(6) . ?
N9 C24 1.331(6) . ?
N9 C20 1.352(6) . ?
N11 C29 1.333(6) . ?
N11 C25 1.334(6) . ?
N12 C48 1.338(6) . ?
N12 C49 1.338(6) . ?
C1 C2 1.370(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.403(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.465(6) . ?
C4 C5 1.387(6) . ?
C5 C6 1.377(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.368(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.462(7) . ?
C12 C13 1.392(7) . ?
C13 C14 1.374(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.359(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.458(7) . ?
C20 C21 1.396(6) . ?
C21 C22 1.357(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.388(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.358(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.402(6) . ?
C28 C30 1.459(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.356(7) . ?
C31 C32 1.423(7) . ?
C31 H31 0.9500 . ?
C32 C38 1.350(7) . ?
C32 C35C 1.565(10) . ?
C32 C35B 1.597(17) . ?
C32 C35 1.60(2) . ?
C33 C36 1.51(3) . ?
C33 C35 1.511(7) . ?
C33 C34 1.556(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C44 1.529(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C33B C35B 1.511(7) . ?
C33B C34B 1.556(8) . ?
C33B C36 1.637(17) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B C44B 1.529(8) . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C33C C35C 1.511(7) . ?
C33C C34C 1.556(8) . ?
C33C C36 1.587(10) . ?
C34C H34G 0.9800 . ?
C34C H34H 0.9800 . ?
C34C H34I 0.9800 . ?
C35C C44C 1.529(8) . ?
C44C H44G 0.9800 . ?
C44C H44H 0.9800 . ?
C44C H44I 0.9800 . ?
C36 C37 1.341(6) . ?
C36 C42 1.412(7) . ?
C37 C38 1.437(7) . ?
C37 C41 1.501(7) . ?
C38 C39 1.506(7) . ?
C39 C40 1.532(7) . ?
C40 C41 1.540(7) . ?
C42 C43 1.356(6) . ?
C42 H42 0.9500 . ?
C43 C45 1.456(7) . ?
C45 C49 1.390(6) 2_675 ?
C45 C46 1.398(7) 2_675 ?
C46 C47 1.370(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
B1 H1B 1.1041 . ?
F8 C55 1.366(13) . ?
F9 C55 1.282(10) . ?
F10 C55 1.375(15) . ?
F8B C55 1.195(16) . ?
F9B C55 1.532(17) . ?
F10B C55 1.38(2) . ?
F8C C55 1.436(16) . ?
F9C C55 1.400(12) . ?
F10C C55 1.261(15) . ?
F11 C57 1.274(13) . ?
F12 C57 1.334(14) . ?
F13 C57 1.390(15) . ?
F11B C57 1.331(4) . ?
F12B C57 1.338(4) . ?
F13B C57 1.331(4) . ?
F11C C57 1.420(13) . ?
F12C C57 1.349(12) . ?
F13C C57 1.307(12) . ?
F14 C64 1.257(16) . ?
F15 C64 1.391(17) . ?
F16 C64 1.425(16) . ?
F14B C64 1.3301(4) . ?
F15B C64 1.3302(4) . ?
F16B C64 1.3301(4) . ?
F14C C64 1.401(15) . ?
F15C C64 1.358(16) . ?
F16C C64 1.211(15) . ?
F17 C65 1.379(12) . ?
F18 C65 1.285(11) . ?
F19 C65 1.435(13) . ?
F17B C65 1.47(3) . ?
F18B C65 1.40(2) . ?
F19B C65 1.18(2) . ?
F17C C65 1.332(4) . ?
F18C C65 1.332(4) . ?
F19C C65 1.332(4) . ?
F20 C72 1.333(8) . ?
F21 C72 1.328(8) . ?
F22 C72 1.308(8) . ?
F20B C72 1.22(2) . ?
F21B C72 1.362(19) . ?
F22B C72 1.291(18) . ?
F23 C73 1.342(6) . ?
F24 C73 1.336(6) . ?
F25 C73 1.336(6) . ?
F26 C80 1.515(12) . ?
F27 C80 1.364(14) . ?
F28 C80 1.289(12) . ?
F26B C80 1.365(18) . ?
F27B C80 1.356(16) . ?
F28B C80 1.251(16) . ?
F26C C80 1.165(11) . ?
F27C C80 1.332(13) . ?
F28C C80 1.556(14) . ?
F29 C81 1.417(9) . ?
F30 C81 1.313(8) . ?
F31 C81 1.319(8) . ?
F29B C81 1.267(10) . ?
F30B C81 1.426(10) . ?
F31B C81 1.382(9) . ?
F29C C81 1.31(3) . ?
F30C C81 1.30(2) . ?
F31C C81 1.43(3) . ?
C50 C51 1.393(6) . ?
C50 C56 1.400(7) . ?
C50 B2 1.641(7) . ?
C51 C52 1.390(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(8) . ?
C52 C55 1.489(8) . ?
C53 C54 1.382(8) . ?
C53 H53 0.9500 . ?
C54 C56 1.386(7) . ?
C54 C57 1.492(8) . ?
C56 H56 0.9500 . ?
C58 C63 1.401(7) . ?
C58 C59 1.409(7) . ?
C58 B2 1.625(7) . ?
C59 C60 1.391(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(8) . ?
C60 C64 1.523(7) . ?
C61 C62 1.381(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.385(8) . ?
C62 C65 1.499(8) . ?
C63 H63 0.9500 . ?
C66 C67 1.395(7) . ?
C66 C71 1.399(6) . ?
C66 B2 1.645(7) . ?
C67 C68 1.396(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.387(7) . ?
C68 C72 1.500(7) . ?
C69 C70 1.386(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(6) . ?
C70 C73 1.495(7) . ?
C71 H71 0.9500 . ?
C74 C79 1.390(6) . ?
C74 C75 1.403(6) . ?
C74 B2 1.641(7) . ?
C75 C76 1.387(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.385(7) . ?
C76 C80 1.507(7) . ?
C77 C78 1.382(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.395(7) . ?
C78 C81 1.484(7) . ?
C79 H79 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Dy1 N5 138.14(12) . . ?
F1 Dy1 N8 138.62(11) . . ?
N5 Dy1 N8 73.72(13) . . ?
F1 Dy1 N2 137.27(11) . . ?
N5 Dy1 N2 72.57(13) . . ?
N8 Dy1 N2 65.49(12) . . ?
F1 Dy1 N12 84.44(11) . . ?
N5 Dy1 N12 79.49(12) . . ?
N8 Dy1 N12 134.68(12) . . ?
N2 Dy1 N12 71.97(11) . . ?
F1 Dy1 N11 88.68(11) . . ?
N5 Dy1 N11 76.80(12) . . ?
N8 Dy1 N11 72.21(12) . . ?
N2 Dy1 N11 132.97(12) . . ?
N12 Dy1 N11 135.39(11) . . ?
F1 Dy1 N9 76.03(12) . . ?
N5 Dy1 N9 130.82(12) . . ?
N8 Dy1 N9 62.99(13) . . ?
N2 Dy1 N9 106.83(12) . . ?
N12 Dy1 N9 148.81(12) . . ?
N11 Dy1 N9 68.97(11) . . ?
F1 Dy1 N6 74.51(12) . . ?
N5 Dy1 N6 63.66(13) . . ?
N8 Dy1 N6 125.75(12) . . ?
N2 Dy1 N6 125.00(12) . . ?
N12 Dy1 N6 68.85(11) . . ?
N11 Dy1 N6 66.84(11) . . ?
N9 Dy1 N6 126.59(12) . . ?
F1 Dy1 N3 76.45(11) . . ?
N5 Dy1 N3 130.05(12) . . ?
N8 Dy1 N3 103.12(12) . . ?
N2 Dy1 N3 61.95(12) . . ?
N12 Dy1 N3 68.15(11) . . ?
N11 Dy1 N3 151.36(11) . . ?
N9 Dy1 N3 83.61(11) . . ?
N6 Dy1 N3 129.63(11) . . ?
C30 S1 C35B 92.2(5) . . ?
C30 S1 C35C 89.8(3) . . ?
C30 S1 C35 94.1(6) . . ?
C43 S2 C33B 92.4(5) . . ?
C43 S2 C33 87.0(6) . . ?
C43 S2 C33C 92.3(3) . . ?
C1 N1 N2 109.9(4) . . ?
C1 N1 B1 130.7(4) . . ?
N2 N1 B1 118.8(4) . . ?
C3 N2 N1 106.7(4) . . ?
C3 N2 Dy1 124.6(3) . . ?
N1 N2 Dy1 128.5(3) . . ?
C8 N3 C4 117.9(4) . . ?
C8 N3 Dy1 122.1(3) . . ?
C4 N3 Dy1 118.2(3) . . ?
C9 N4 N5 108.9(4) . . ?
C9 N4 B1 131.0(4) . . ?
N5 N4 B1 120.0(4) . . ?
C11 N5 N4 107.3(4) . . ?
C11 N5 Dy1 123.3(3) . . ?
N4 N5 Dy1 129.3(3) . . ?
C16 N6 C12 117.6(4) . . ?
C16 N6 Dy1 123.4(3) . . ?
C12 N6 Dy1 118.8(3) . . ?
C17 N7 N8 108.5(4) . . ?
C17 N7 B1 131.8(4) . . ?
N8 N7 B1 119.3(4) . . ?
C19 N8 N7 107.2(4) . . ?
C19 N8 Dy1 123.9(3) . . ?
N7 N8 Dy1 128.6(3) . . ?
C24 N9 C20 118.1(4) . . ?
C24 N9 Dy1 121.9(3) . . ?
C20 N9 Dy1 118.6(3) . . ?
C29 N11 C25 117.6(4) . . ?
C29 N11 Dy1 116.0(3) . . ?
C25 N11 Dy1 126.4(3) . . ?
C48 N12 C49 117.5(4) . . ?
C48 N12 Dy1 125.9(3) . . ?
C49 N12 Dy1 114.9(3) . . ?
N1 C1 C2 108.2(4) . . ?
N1 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
C1 C2 C3 104.9(4) . . ?
C1 C2 H2 127.6 . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 110.2(4) . . ?
N2 C3 C4 116.9(4) . . ?
C2 C3 C4 132.9(4) . . ?
N3 C4 C5 122.3(4) . . ?
N3 C4 C3 115.7(4) . . ?
C5 C4 C3 122.0(4) . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 119.1(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
N3 C8 C7 123.4(5) . . ?
N3 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N4 C9 C10 109.1(5) . . ?
N4 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
C9 C10 C11 105.1(5) . . ?
C9 C10 H10 127.5 . . ?
C11 C10 H10 127.5 . . ?
N5 C11 C10 109.7(5) . . ?
N5 C11 C12 118.7(4) . . ?
C10 C11 C12 131.6(5) . . ?
N6 C12 C13 121.9(5) . . ?
N6 C12 C11 115.4(4) . . ?
C13 C12 C11 122.7(5) . . ?
C14 C13 C12 119.2(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 118.0(6) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
N6 C16 C15 123.8(5) . . ?
N6 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
N7 C17 C18 109.8(5) . . ?
N7 C17 H17 125.1 . . ?
C18 C17 H17 125.1 . . ?
C17 C18 C19 104.8(4) . . ?
C17 C18 H18 127.6 . . ?
C19 C18 H18 127.6 . . ?
N8 C19 C18 109.7(5) . . ?
N8 C19 C20 116.7(4) . . ?
C18 C19 C20 133.5(4) . . ?
N9 C20 C21 121.2(5) . . ?
N9 C20 C19 116.1(4) . . ?
C21 C20 C19 122.7(5) . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 118.9(5) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 118.5(6) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
N9 C24 C23 123.2(5) . . ?
N9 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N11 C25 C26 122.6(5) . . ?
N11 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 116.1(5) . . ?
C27 C28 C30 123.6(4) . . ?
C29 C28 C30 120.2(4) . . ?
N11 C29 C28 124.3(4) . . ?
N11 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
C31 C30 C28 126.9(5) . . ?
C31 C30 S1 114.6(4) . . ?
C28 C30 S1 118.5(4) . . ?
C30 C31 C32 114.4(5) . . ?
C30 C31 H31 122.8 . . ?
C32 C31 H31 122.8 . . ?
C38 C32 C31 132.0(5) . . ?
C38 C32 C35C 115.5(5) . . ?
C31 C32 C35C 109.2(5) . . ?
C38 C32 C35B 117.2(6) . . ?
C31 C32 C35B 109.7(6) . . ?
C38 C32 C35 111.7(9) . . ?
C31 C32 C35 115.7(8) . . ?
C36 C33 C35 102.4(15) . . ?
C36 C33 C34 110.4(14) . . ?
C35 C33 C34 114.8(5) . . ?
C36 C33 S2 105.2(6) . . ?
C35 C33 S2 107.4(12) . . ?
C34 C33 S2 115.5(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 C44 114.0(5) . . ?
C33 C35 C32 106.4(13) . . ?
C44 C35 C32 119.7(17) . . ?
C33 C35 S1 113.8(15) . . ?
C44 C35 S1 103.7(15) . . ?
C32 C35 S1 98.5(6) . . ?
C35 C44 H44A 109.5 . . ?
C35 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C35 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35B C33B C34B 114.8(5) . . ?
C35B C33B C36 106.6(11) . . ?
C34B C33B C36 110.3(10) . . ?
C35B C33B S2 116.4(9) . . ?
C34B C33B S2 105.9(9) . . ?
C36 C33B S2 102.1(5) . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B C44B 114.0(5) . . ?
C33B C35B C32 103.7(10) . . ?
C44B C35B C32 110.9(12) . . ?
C33B C35B S1 110.1(10) . . ?
C44B C35B S1 113.1(10) . . ?
C32 C35B S1 104.3(5) . . ?
C35B C44B H44D 109.5 . . ?
C35B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C35B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C35C C33C C34C 114.8(5) . . ?
C35C C33C C36 104.4(6) . . ?
C34C C33C C36 114.3(7) . . ?
C35C C33C S2 111.1(6) . . ?
C34C C33C S2 110.2(6) . . ?
C36 C33C S2 101.3(4) . . ?
C33C C34C H34G 109.5 . . ?
C33C C34C H34H 109.5 . . ?
H34G C34C H34H 109.5 . . ?
C33C C34C H34I 109.5 . . ?
H34G C34C H34I 109.5 . . ?
H34H C34C H34I 109.5 . . ?
C33C C35C C44C 114.0(5) . . ?
C33C C35C C32 104.8(6) . . ?
C44C C35C C32 113.7(6) . . ?
C33C C35C S1 112.5(5) . . ?
C44C C35C S1 107.9(6) . . ?
C32 C35C S1 103.7(4) . . ?
C35C C44C H44G 109.5 . . ?
C35C C44C H44H 109.5 . . ?
H44G C44C H44H 109.5 . . ?
C35C C44C H44I 109.5 . . ?
H44G C44C H44I 109.5 . . ?
H44H C44C H44I 109.5 . . ?
C37 C36 C42 132.2(5) . . ?
C37 C36 C33 116.4(8) . . ?
C42 C36 C33 107.8(7) . . ?
C37 C36 C33C 114.1(5) . . ?
C42 C36 C33C 112.2(5) . . ?
C37 C36 C33B 116.0(6) . . ?
C42 C36 C33B 109.8(6) . . ?
C36 C37 C38 121.8(5) . . ?
C36 C37 C41 128.1(5) . . ?
C38 C37 C41 109.9(4) . . ?
C32 C38 C37 121.4(4) . . ?
C32 C38 C39 129.5(5) . . ?
C37 C38 C39 109.0(4) . . ?
F2 C39 F3 106.5(4) . . ?
F2 C39 C38 114.4(4) . . ?
F3 C39 C38 112.5(4) . . ?
F2 C39 C40 112.8(5) . . ?
F3 C39 C40 107.4(5) . . ?
C38 C39 C40 103.1(4) . . ?
F5 C40 F4 107.8(4) . . ?
F5 C40 C39 114.0(5) . . ?
F4 C40 C39 108.0(5) . . ?
F5 C40 C41 113.6(5) . . ?
F4 C40 C41 108.1(5) . . ?
C39 C40 C41 105.2(4) . . ?
F6 C41 F7 106.5(5) . . ?
F6 C41 C37 114.2(4) . . ?
F7 C41 C37 112.5(5) . . ?
F6 C41 C40 111.9(5) . . ?
F7 C41 C40 108.9(4) . . ?
C37 C41 C40 103.0(4) . . ?
C43 C42 C36 115.1(5) . . ?
C43 C42 H42 122.5 . . ?
C36 C42 H42 122.5 . . ?
C42 C43 C45 126.0(5) . . ?
C42 C43 S2 114.4(4) . . ?
C45 C43 S2 119.6(3) . . ?
C49 C45 C46 117.0(4) 2_675 2_675 ?
C49 C45 C43 120.9(4) 2_675 . ?
C46 C45 C43 122.0(4) 2_675 . ?
C47 C46 C45 119.9(4) . 2_675 ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 2_675 . ?
C46 C47 C48 118.6(5) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 H47 120.7 . . ?
N12 C48 C47 123.1(4) . . ?
N12 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
N12 C49 C45 123.8(4) . 2_675 ?
N12 C49 H49 118.1 . . ?
C45 C49 H49 118.1 2_675 . ?
N4 B1 N7 109.6(4) . . ?
N4 B1 N1 108.2(4) . . ?
N7 B1 N1 106.6(4) . . ?
N4 B1 H1B 112.4 . . ?
N7 B1 H1B 111.3 . . ?
N1 B1 H1B 108.6 . . ?
C51 C50 C56 116.0(4) . . ?
C51 C50 B2 124.0(4) . . ?
C56 C50 B2 119.0(4) . . ?
C52 C51 C50 121.9(5) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C53 C52 C51 120.6(5) . . ?
C53 C52 C55 118.1(5) . . ?
C51 C52 C55 121.2(5) . . ?
C54 C53 C52 118.7(5) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C56 120.0(5) . . ?
C53 C54 C57 119.4(5) . . ?
C56 C54 C57 120.6(5) . . ?
F9 C55 F8 109.6(7) . . ?
F9 C55 F10 104.9(7) . . ?
F8 C55 F10 109.2(7) . . ?
F8B C55 F10B 115.4(12) . . ?
F10C C55 F9C 106.2(8) . . ?
F10C C55 F8C 98.8(9) . . ?
F9C C55 F8C 97.2(8) . . ?
F8B C55 C52 117.4(9) . . ?
F10C C55 C52 123.7(7) . . ?
F9 C55 C52 114.1(6) . . ?
F8 C55 C52 109.3(7) . . ?
F10 C55 C52 109.6(7) . . ?
F10B C55 C52 108.3(10) . . ?
F9C C55 C52 115.0(6) . . ?
F8C C55 C52 111.5(7) . . ?
F8B C55 F9B 103.0(11) . . ?
F10B C55 F9B 104.5(10) . . ?
C52 C55 F9B 106.9(7) . . ?
C54 C56 C50 122.7(5) . . ?
C54 C56 H56 118.7 . . ?
C50 C56 H56 118.7 . . ?
F11B C57 F13B 109.6(9) . . ?
F11 C57 F12 107.2(11) . . ?
F11B C57 F12B 103.3(9) . . ?
F13B C57 F12B 107.8(9) . . ?
F13C C57 F12C 106.0(8) . . ?
F11 C57 F13 109.8(12) . . ?
F12 C57 F13 104.5(11) . . ?
F13C C57 F11C 106.4(8) . . ?
F12C C57 F11C 102.7(7) . . ?
F11 C57 C54 113.7(9) . . ?
F13C C57 C54 113.9(7) . . ?
F11B C57 C54 110.7(7) . . ?
F13B C57 C54 115.7(8) . . ?
F12 C57 C54 110.8(8) . . ?
F12B C57 C54 109.1(8) . . ?
F12C C57 C54 117.8(7) . . ?
F13 C57 C54 110.5(7) . . ?
F11C C57 C54 109.0(6) . . ?
C63 C58 C59 115.0(5) . . ?
C63 C58 B2 124.5(4) . . ?
C59 C58 B2 120.2(4) . . ?
C60 C59 C58 122.7(5) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C61 C60 C59 120.2(5) . . ?
C61 C60 C64 121.0(5) . . ?
C59 C60 C64 118.8(5) . . ?
C62 C61 C60 118.4(5) . . ?
C62 C61 H61 120.8 . . ?
C60 C61 H61 120.8 . . ?
C61 C62 C63 121.0(5) . . ?
C61 C62 C65 118.4(5) . . ?
C63 C62 C65 120.6(6) . . ?
C62 C63 C58 122.6(5) . . ?
C62 C63 H63 118.7 . . ?
C58 C63 H63 118.7 . . ?
F14B C64 F16B 109.5(3) . . ?
F14B C64 F15B 109.9(3) . . ?
F16B C64 F15B 109.5(3) . . ?
F16C C64 F15C 112.8(10) . . ?
F14 C64 F15 102.4(11) . . ?
F16C C64 F14C 113.4(10) . . ?
F15C C64 F14C 97.3(9) . . ?
F14 C64 F16 105.6(10) . . ?
F15 C64 F16 96.4(10) . . ?
F16C C64 C60 110.7(8) . . ?
F14 C64 C60 120.5(8) . . ?
F14B C64 C60 110.8(4) . . ?
F16B C64 C60 110.6(5) . . ?
F15B C64 C60 106.6(5) . . ?
F15C C64 C60 116.2(8) . . ?
F15 C64 C60 116.1(8) . . ?
F14C C64 C60 105.5(7) . . ?
F16 C64 C60 112.7(7) . . ?
F17C C65 F18C 108.2(11) . . ?
F17C C65 F19C 103.4(11) . . ?
F18C C65 F19C 105.0(12) . . ?
F18 C65 F17 110.6(7) . . ?
F19B C65 F18B 110.2(18) . . ?
F18 C65 F19 105.7(8) . . ?
F17 C65 F19 101.7(8) . . ?
F19B C65 F17B 112.3(16) . . ?
F18B C65 F17B 104.4(15) . . ?
F19B C65 C62 114.4(12) . . ?
F18 C65 C62 114.7(7) . . ?
F17C C65 C62 115.7(9) . . ?
F18C C65 C62 111.1(8) . . ?
F19C C65 C62 112.6(9) . . ?
F17 C65 C62 111.1(6) . . ?
F18B C65 C62 109.3(9) . . ?
F19 C65 C62 112.1(6) . . ?
F17B C65 C62 105.7(10) . . ?
C67 C66 C71 115.9(4) . . ?
C67 C66 B2 124.5(4) . . ?
C71 C66 B2 118.7(4) . . ?
C66 C67 C68 121.8(4) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C69 C68 C67 121.0(5) . . ?
C69 C68 C72 119.1(4) . . ?
C67 C68 C72 119.9(5) . . ?
C70 C69 C68 118.0(4) . . ?
C70 C69 H69 121.0 . . ?
C68 C69 H69 121.0 . . ?
C69 C70 C71 120.6(4) . . ?
C69 C70 C73 121.2(4) . . ?
C71 C70 C73 118.2(4) . . ?
C70 C71 C66 122.6(4) . . ?
C70 C71 H71 118.7 . . ?
C66 C71 H71 118.7 . . ?
F20B C72 F22B 113.4(16) . . ?
F22 C72 F21 107.4(7) . . ?
F22 C72 F20 105.9(7) . . ?
F21 C72 F20 103.4(6) . . ?
F20B C72 F21B 109.0(17) . . ?
F22B C72 F21B 98.3(14) . . ?
F20B C72 C68 114.6(11) . . ?
F22B C72 C68 111.6(9) . . ?
F22 C72 C68 113.7(5) . . ?
F21 C72 C68 114.0(5) . . ?
F20 C72 C68 111.8(5) . . ?
F21B C72 C68 108.5(9) . . ?
F25 C73 F24 105.5(5) . . ?
F25 C73 F23 106.2(4) . . ?
F24 C73 F23 107.2(4) . . ?
F25 C73 C70 112.1(4) . . ?
F24 C73 C70 112.8(4) . . ?
F23 C73 C70 112.6(4) . . ?
C79 C74 C75 115.5(4) . . ?
C79 C74 B2 125.2(4) . . ?
C75 C74 B2 119.0(4) . . ?
C76 C75 C74 122.5(5) . . ?
C76 C75 H75 118.7 . . ?
C74 C75 H75 118.7 . . ?
C77 C76 C75 120.6(5) . . ?
C77 C76 C80 119.8(5) . . ?
C75 C76 C80 119.6(5) . . ?
C78 C77 C76 118.1(5) . . ?
C78 C77 H77 121.0 . . ?
C76 C77 H77 121.0 . . ?
C77 C78 C79 120.9(5) . . ?
C77 C78 C81 120.1(5) . . ?
C79 C78 C81 119.0(5) . . ?
C74 C79 C78 122.3(4) . . ?
C74 C79 H79 118.8 . . ?
C78 C79 H79 118.8 . . ?
F26C C80 F27C 100.3(9) . . ?
F28B C80 F27B 117.4(11) . . ?
F28 C80 F27 96.6(8) . . ?
F28B C80 F26B 95.4(11) . . ?
F27B C80 F26B 91.8(12) . . ?
F26C C80 C76 116.9(7) . . ?
F28B C80 C76 119.6(9) . . ?
F28 C80 C76 114.0(7) . . ?
F27C C80 C76 114.6(7) . . ?
F27B C80 C76 112.9(7) . . ?
F27 C80 C76 111.4(7) . . ?
F26B C80 C76 114.5(8) . . ?
F28 C80 F26 108.4(9) . . ?
F27 C80 F26 121.9(8) . . ?
C76 C80 F26 104.7(6) . . ?
F26C C80 F28C 105.9(8) . . ?
F27C C80 F28C 114.9(8) . . ?
C76 C80 F28C 104.3(6) . . ?
F30C C81 F29C 107.0(16) . . ?
F30 C81 F31 110.4(6) . . ?
F29B C81 F31B 110.4(7) . . ?
F30 C81 F29 104.0(6) . . ?
F31 C81 F29 105.3(6) . . ?
F29B C81 F30B 105.9(7) . . ?
F31B C81 F30B 100.7(7) . . ?
F30C C81 F31C 107.2(15) . . ?
F29C C81 F31C 90.8(17) . . ?
F29B C81 C78 115.7(7) . . ?
F30C C81 C78 115.1(11) . . ?
F29C C81 C78 122.8(13) . . ?
F30 C81 C78 112.5(6) . . ?
F31 C81 C78 115.0(5) . . ?
F31B C81 C78 113.0(6) . . ?
F29 C81 C78 108.7(5) . . ?
F30B C81 C78 109.8(7) . . ?
F31C C81 C78 110.6(10) . . ?
C58 B2 C74 103.3(4) . . ?
C58 B2 C50 115.7(4) . . ?
C74 B2 C50 111.1(4) . . ?
C58 B2 C66 111.2(4) . . ?
C74 B2 C66 115.5(4) . . ?
C50 B2 C66 100.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 -1.3(5) . . . . ?
B1 N1 N2 C3 171.0(4) . . . . ?
C1 N1 N2 Dy1 174.5(3) . . . . ?
B1 N1 N2 Dy1 -13.3(6) . . . . ?
C9 N4 N5 C11 0.1(5) . . . . ?
B1 N4 N5 C11 -177.2(4) . . . . ?
C9 N4 N5 Dy1 175.8(3) . . . . ?
B1 N4 N5 Dy1 -1.5(6) . . . . ?
C17 N7 N8 C19 0.5(5) . . . . ?
B1 N7 N8 C19 -173.9(4) . . . . ?
C17 N7 N8 Dy1 -173.4(3) . . . . ?
B1 N7 N8 Dy1 12.3(6) . . . . ?
N2 N1 C1 C2 0.5(5) . . . . ?
B1 N1 C1 C2 -170.5(5) . . . . ?
N1 C1 C2 C3 0.4(5) . . . . ?
N1 N2 C3 C2 1.5(5) . . . . ?
Dy1 N2 C3 C2 -174.4(3) . . . . ?
N1 N2 C3 C4 -176.0(4) . . . . ?
Dy1 N2 C3 C4 8.0(5) . . . . ?
C1 C2 C3 N2 -1.2(5) . . . . ?
C1 C2 C3 C4 175.8(5) . . . . ?
C8 N3 C4 C5 0.2(6) . . . . ?
Dy1 N3 C4 C5 165.0(3) . . . . ?
C8 N3 C4 C3 178.7(4) . . . . ?
Dy1 N3 C4 C3 -16.5(5) . . . . ?
N2 C3 C4 N3 6.5(6) . . . . ?
C2 C3 C4 N3 -170.4(4) . . . . ?
N2 C3 C4 C5 -175.0(4) . . . . ?
C2 C3 C4 C5 8.1(8) . . . . ?
N3 C4 C5 C6 -0.1(7) . . . . ?
C3 C4 C5 C6 -178.5(5) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C5 C6 C7 C8 -0.7(8) . . . . ?
C4 N3 C8 C7 -0.6(7) . . . . ?
Dy1 N3 C8 C7 -164.7(4) . . . . ?
C6 C7 C8 N3 0.8(8) . . . . ?
N5 N4 C9 C10 0.1(5) . . . . ?
B1 N4 C9 C10 177.0(5) . . . . ?
N4 C9 C10 C11 -0.3(6) . . . . ?
N4 N5 C11 C10 -0.3(5) . . . . ?
Dy1 N5 C11 C10 -176.3(3) . . . . ?
N4 N5 C11 C12 179.4(4) . . . . ?
Dy1 N5 C11 C12 3.3(5) . . . . ?
C9 C10 C11 N5 0.3(5) . . . . ?
C9 C10 C11 C12 -179.3(5) . . . . ?
C16 N6 C12 C13 0.8(6) . . . . ?
Dy1 N6 C12 C13 176.7(3) . . . . ?
C16 N6 C12 C11 -178.4(4) . . . . ?
Dy1 N6 C12 C11 -2.4(5) . . . . ?
N5 C11 C12 N6 -0.4(6) . . . . ?
C10 C11 C12 N6 179.2(5) . . . . ?
N5 C11 C12 C13 -179.5(4) . . . . ?
C10 C11 C12 C13 0.0(8) . . . . ?
N6 C12 C13 C14 -1.3(8) . . . . ?
C11 C12 C13 C14 177.8(5) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C13 C14 C15 C16 0.4(9) . . . . ?
C12 N6 C16 C15 0.4(7) . . . . ?
Dy1 N6 C16 C15 -175.4(4) . . . . ?
C14 C15 C16 N6 -0.9(8) . . . . ?
N8 N7 C17 C18 0.3(6) . . . . ?
B1 N7 C17 C18 173.6(5) . . . . ?
N7 C17 C18 C19 -0.8(6) . . . . ?
N7 N8 C19 C18 -1.0(5) . . . . ?
Dy1 N8 C19 C18 173.3(3) . . . . ?
N7 N8 C19 C20 178.0(4) . . . . ?
Dy1 N8 C19 C20 -7.8(5) . . . . ?
C17 C18 C19 N8 1.1(5) . . . . ?
C17 C18 C19 C20 -177.6(5) . . . . ?
C24 N9 C20 C21 -0.7(7) . . . . ?
Dy1 N9 C20 C21 -167.7(4) . . . . ?
C24 N9 C20 C19 179.4(4) . . . . ?
Dy1 N9 C20 C19 12.4(5) . . . . ?
N8 C19 C20 N9 -3.7(6) . . . . ?
C18 C19 C20 N9 175.0(5) . . . . ?
N8 C19 C20 C21 176.4(4) . . . . ?
C18 C19 C20 C21 -4.9(8) . . . . ?
N9 C20 C21 C22 0.3(8) . . . . ?
C19 C20 C21 C22 -179.8(5) . . . . ?
C20 C21 C22 C23 0.0(8) . . . . ?
C21 C22 C23 C24 0.1(8) . . . . ?
C20 N9 C24 C23 0.8(7) . . . . ?
Dy1 N9 C24 C23 167.4(4) . . . . ?
C22 C23 C24 N9 -0.5(8) . . . . ?
C29 N11 C25 C26 -1.4(7) . . . . ?
Dy1 N11 C25 C26 177.5(4) . . . . ?
N11 C25 C26 C27 1.4(8) . . . . ?
C25 C26 C27 C28 0.1(8) . . . . ?
C26 C27 C28 C29 -1.4(8) . . . . ?
C26 C27 C28 C30 179.6(5) . . . . ?
C25 N11 C29 C28 0.0(7) . . . . ?
Dy1 N11 C29 C28 -179.0(4) . . . . ?
C27 C28 C29 N11 1.4(7) . . . . ?
C30 C28 C29 N11 -179.5(4) . . . . ?
C27 C28 C30 C31 13.2(9) . . . . ?
C29 C28 C30 C31 -165.8(5) . . . . ?
C27 C28 C30 S1 -168.9(4) . . . . ?
C29 C28 C30 S1 12.1(6) . . . . ?
C35B S1 C30 C31 -10.6(5) . . . . ?
C35C S1 C30 C31 17.6(5) . . . . ?
C35 S1 C30 C31 -7.5(5) . . . . ?
C35B S1 C30 C28 171.3(4) . . . . ?
C35C S1 C30 C28 -160.6(4) . . . . ?
C35 S1 C30 C28 174.3(4) . . . . ?
C28 C30 C31 C32 175.5(5) . . . . ?
S1 C30 C31 C32 -2.5(7) . . . . ?
C30 C31 C32 C38 -176.0(6) . . . . ?
C30 C31 C32 C35C -18.1(7) . . . . ?
C30 C31 C32 C35B 16.8(8) . . . . ?
C30 C31 C32 C35 14.4(9) . . . . ?
C43 S2 C33 C36 28.3(5) . . . . ?
C43 S2 C33 C35 136.9(13) . . . . ?
C43 S2 C33 C34 -93.7(11) . . . . ?
C36 C33 C35 C44 66(2) . . . . ?
C34 C33 C35 C44 -175(2) . . . . ?
S2 C33 C35 C44 -45(2) . . . . ?
C36 C33 C35 C32 -68.5(12) . . . . ?
C34 C33 C35 C32 51(2) . . . . ?
S2 C33 C35 C32 -179.0(12) . . . . ?
C36 C33 C35 S1 -175.8(8) . . . . ?
C34 C33 C35 S1 -56(2) . . . . ?
S2 C33 C35 S1 73.7(10) . . . . ?
C38 C32 C35 C33 53.0(14) . . . . ?
C31 C32 C35 C33 -135.4(12) . . . . ?
C38 C32 C35 C44 -77.9(15) . . . . ?
C31 C32 C35 C44 93.8(17) . . . . ?
C38 C32 C35 S1 171.0(4) . . . . ?
C31 C32 C35 S1 -17.3(8) . . . . ?
C43 S2 C33B C35B 137.0(10) . . . . ?
C43 S2 C33B C34B -94.2(8) . . . . ?
C43 S2 C33B C36 21.3(4) . . . . ?
C34B C33B C35B C44B -178.4(15) . . . . ?
C36 C33B C35B C44B 59.2(16) . . . . ?
S2 C33B C35B C44B -54.0(18) . . . . ?
C34B C33B C35B C32 60.9(16) . . . . ?
C36 C33B C35B C32 -61.5(8) . . . . ?
S2 C33B C35B C32 -174.7(8) . . . . ?
C34B C33B C35B S1 -50.2(16) . . . . ?
C36 C33B C35B S1 -172.6(6) . . . . ?
S2 C33B C35B S1 74.3(8) . . . . ?
C38 C32 C35B C33B 52.8(10) . . . . ?
C31 C32 C35B C33B -137.9(8) . . . . ?
C38 C32 C35B C44B -69.9(9) . . . . ?
C31 C32 C35B C44B 99.4(9) . . . . ?
C38 C32 C35B S1 168.1(5) . . . . ?
C31 C32 C35B S1 -22.6(6) . . . . ?
C30 S1 C35B C33B 128.7(8) . . . . ?
C30 S1 C35B C44B -102.6(9) . . . . ?
C30 S1 C35B C32 18.0(5) . . . . ?
C43 S2 C33C C35C -127.8(5) . . . . ?
C43 S2 C33C C34C 103.9(6) . . . . ?
C43 S2 C33C C36 -17.4(4) . . . . ?
C34C C33C C35C C44C 175.6(8) . . . . ?
C36 C33C C35C C44C -58.5(9) . . . . ?
S2 C33C C35C C44C 49.8(9) . . . . ?
C34C C33C C35C C32 -59.5(9) . . . . ?
C36 C33C C35C C32 66.3(6) . . . . ?
S2 C33C C35C C32 174.7(5) . . . . ?
C34C C33C C35C S1 52.4(10) . . . . ?
C36 C33C C35C S1 178.3(5) . . . . ?
S2 C33C C35C S1 -73.4(5) . . . . ?
C38 C32 C35C C33C -51.3(7) . . . . ?
C31 C32 C35C C33C 146.6(6) . . . . ?
C38 C32 C35C C44C 73.7(8) . . . . ?
C31 C32 C35C C44C -88.3(7) . . . . ?
C38 C32 C35C S1 -169.5(4) . . . . ?
C31 C32 C35C S1 28.5(6) . . . . ?
C30 S1 C35C C33C -137.6(6) . . . . ?
C30 S1 C35C C44C 95.8(5) . . . . ?
C30 S1 C35C C32 -25.0(4) . . . . ?
C35 C33 C36 C37 54.6(10) . . . . ?
C34 C33 C36 C37 -68.0(10) . . . . ?
S2 C33 C36 C37 166.7(5) . . . . ?
C35 C33 C36 C42 -144.3(8) . . . . ?
C34 C33 C36 C42 93.1(10) . . . . ?
S2 C33 C36 C42 -32.1(6) . . . . ?
C35C C33C C36 C37 -54.5(7) . . . . ?
C34C C33C C36 C37 71.7(7) . . . . ?
S2 C33C C36 C37 -169.9(4) . . . . ?
C35C C33C C36 C42 137.8(6) . . . . ?
C34C C33C C36 C42 -96.0(7) . . . . ?
S2 C33C C36 C42 22.4(5) . . . . ?
C35B C33B C36 C37 47.7(9) . . . . ?
C34B C33B C36 C37 -77.5(9) . . . . ?
S2 C33B C36 C37 170.3(4) . . . . ?
C35B C33B C36 C42 -146.6(7) . . . . ?
C34B C33B C36 C42 88.2(8) . . . . ?
S2 C33B C36 C42 -24.0(6) . . . . ?
C42 C36 C37 C38 -175.4(6) . . . . ?
C33 C36 C37 C38 -19.9(8) . . . . ?
C33C C36 C37 C38 20.0(8) . . . . ?
C33B C36 C37 C38 -13.6(8) . . . . ?
C42 C36 C37 C41 -0.7(11) . . . . ?
C33 C36 C37 C41 154.7(6) . . . . ?
C33C C36 C37 C41 -165.3(5) . . . . ?
C33B C36 C37 C41 161.1(6) . . . . ?
C31 C32 C38 C37 173.4(6) . . . . ?
C35C C32 C38 C37 16.5(8) . . . . ?
C35B C32 C38 C37 -20.1(8) . . . . ?
C35 C32 C38 C37 -16.7(9) . . . . ?
C31 C32 C38 C39 -4.1(11) . . . . ?
C35C C32 C38 C39 -161.0(5) . . . . ?
C35B C32 C38 C39 162.3(6) . . . . ?
C35 C32 C38 C39 165.8(7) . . . . ?
C36 C37 C38 C32 -0.3(8) . . . . ?
C41 C37 C38 C32 -175.9(5) . . . . ?
C36 C37 C38 C39 177.6(5) . . . . ?
C41 C37 C38 C39 2.1(6) . . . . ?
C32 C38 C39 F2 34.5(8) . . . . ?
C37 C38 C39 F2 -143.3(5) . . . . ?
C32 C38 C39 F3 -87.3(7) . . . . ?
C37 C38 C39 F3 95.0(5) . . . . ?
C32 C38 C39 C40 157.4(6) . . . . ?
C37 C38 C39 C40 -20.4(6) . . . . ?
F2 C39 C40 F5 -80.6(6) . . . . ?
F3 C39 C40 F5 36.5(6) . . . . ?
C38 C39 C40 F5 155.5(5) . . . . ?
F2 C39 C40 F4 39.1(6) . . . . ?
F3 C39 C40 F4 156.2(4) . . . . ?
C38 C39 C40 F4 -84.8(5) . . . . ?
F2 C39 C40 C41 154.4(5) . . . . ?
F3 C39 C40 C41 -88.5(5) . . . . ?
C38 C39 C40 C41 30.4(6) . . . . ?
C36 C37 C41 F6 -36.7(8) . . . . ?
C38 C37 C41 F6 138.4(5) . . . . ?
C36 C37 C41 F7 84.8(7) . . . . ?
C38 C37 C41 F7 -100.1(5) . . . . ?
C36 C37 C41 C40 -158.2(6) . . . . ?
C38 C37 C41 C40 17.0(6) . . . . ?
F5 C40 C41 F6 82.5(6) . . . . ?
F4 C40 C41 F6 -37.1(6) . . . . ?
C39 C40 C41 F6 -152.2(5) . . . . ?
F5 C40 C41 F7 -34.9(6) . . . . ?
F4 C40 C41 F7 -154.5(4) . . . . ?
C39 C40 C41 F7 90.4(5) . . . . ?
F5 C40 C41 C37 -154.5(5) . . . . ?
F4 C40 C41 C37 86.0(5) . . . . ?
C39 C40 C41 C37 -29.2(6) . . . . ?
C37 C36 C42 C43 177.5(6) . . . . ?
C33 C36 C42 C43 20.5(7) . . . . ?
C33C C36 C42 C43 -17.7(7) . . . . ?
C33B C36 C42 C43 14.8(7) . . . . ?
C36 C42 C43 C45 -178.8(5) . . . . ?
C36 C42 C43 S2 2.7(7) . . . . ?
C33B S2 C43 C42 -16.1(5) . . . . ?
C33 S2 C43 C42 -18.9(6) . . . . ?
C33C S2 C43 C42 10.1(4) . . . . ?
C33B S2 C43 C45 165.3(5) . . . . ?
C33 S2 C43 C45 162.5(6) . . . . ?
C33C S2 C43 C45 -168.5(4) . . . . ?
C42 C43 C45 C49 -161.9(5) . . . 2_675 ?
S2 C43 C45 C49 16.5(6) . . . 2_675 ?
C42 C43 C45 C46 16.2(8) . . . 2_675 ?
S2 C43 C45 C46 -165.4(4) . . . 2_675 ?
C45 C46 C47 C48 -1.1(8) 2_675 . . . ?
C49 N12 C48 C47 0.3(7) . . . . ?
Dy1 N12 C48 C47 -163.7(4) . . . . ?
C46 C47 C48 N12 1.8(8) . . . . ?
C48 N12 C49 C45 -3.3(7) . . . 2_675 ?
Dy1 N12 C49 C45 162.4(4) . . . 2_675 ?
C9 N4 B1 N7 -118.7(5) . . . . ?
N5 N4 B1 N7 57.9(5) . . . . ?
C9 N4 B1 N1 125.4(5) . . . . ?
N5 N4 B1 N1 -57.9(5) . . . . ?
C17 N7 B1 N4 123.6(5) . . . . ?
N8 N7 B1 N4 -63.7(5) . . . . ?
C17 N7 B1 N1 -119.6(5) . . . . ?
N8 N7 B1 N1 53.2(5) . . . . ?
C1 N1 B1 N4 -124.1(5) . . . . ?
N2 N1 B1 N4 65.5(5) . . . . ?
C1 N1 B1 N7 118.1(5) . . . . ?
N2 N1 B1 N7 -52.2(5) . . . . ?
C56 C50 C51 C52 -0.9(7) . . . . ?
B2 C50 C51 C52 -169.4(4) . . . . ?
C50 C51 C52 C53 1.0(7) . . . . ?
C50 C51 C52 C55 177.4(4) . . . . ?
C51 C52 C53 C54 0.0(7) . . . . ?
C55 C52 C53 C54 -176.4(5) . . . . ?
C52 C53 C54 C56 -1.2(7) . . . . ?
C52 C53 C54 C57 177.1(5) . . . . ?
C53 C52 C55 F8B 104.3(11) . . . . ?
C51 C52 C55 F8B -72.2(12) . . . . ?
C53 C52 C55 F10C -60.9(10) . . . . ?
C51 C52 C55 F10C 122.7(9) . . . . ?
C53 C52 C55 F9 -163.5(6) . . . . ?
C51 C52 C55 F9 20.0(8) . . . . ?
C53 C52 C55 F8 73.4(7) . . . . ?
C51 C52 C55 F8 -103.1(7) . . . . ?
C53 C52 C55 F10 -46.2(8) . . . . ?
C51 C52 C55 F10 137.3(7) . . . . ?
C53 C52 C55 F10B -28.7(10) . . . . ?
C51 C52 C55 F10B 154.9(9) . . . . ?
C53 C52 C55 F9C 166.1(7) . . . . ?
C51 C52 C55 F9C -10.4(9) . . . . ?
C53 C52 C55 F8C 56.6(8) . . . . ?
C51 C52 C55 F8C -119.9(7) . . . . ?
C53 C52 C55 F9B -140.8(8) . . . . ?
C51 C52 C55 F9B 42.8(9) . . . . ?
C53 C54 C56 C50 1.4(7) . . . . ?
C57 C54 C56 C50 -176.9(5) . . . . ?
C51 C50 C56 C54 -0.4(7) . . . . ?
B2 C50 C56 C54 168.8(4) . . . . ?
C53 C54 C57 F11 -32.8(14) . . . . ?
C56 C54 C57 F11 145.4(13) . . . . ?
C53 C54 C57 F13C 137.6(8) . . . . ?
C56 C54 C57 F13C -44.2(10) . . . . ?
C53 C54 C57 F11B -67.4(11) . . . . ?
C56 C54 C57 F11B 110.9(10) . . . . ?
C53 C54 C57 F13B 167.3(9) . . . . ?
C56 C54 C57 F13B -14.4(11) . . . . ?
C53 C54 C57 F12 88.0(11) . . . . ?
C56 C54 C57 F12 -93.8(11) . . . . ?
C53 C54 C57 F12B 45.6(10) . . . . ?
C56 C54 C57 F12B -136.1(9) . . . . ?
C53 C54 C57 F12C 12.6(10) . . . . ?
C56 C54 C57 F12C -169.1(8) . . . . ?
C53 C54 C57 F13 -156.8(9) . . . . ?
C56 C54 C57 F13 21.5(11) . . . . ?
C53 C54 C57 F11C -103.8(7) . . . . ?
C56 C54 C57 F11C 74.5(8) . . . . ?
C63 C58 C59 C60 1.4(7) . . . . ?
B2 C58 C59 C60 174.9(4) . . . . ?
C58 C59 C60 C61 0.6(8) . . . . ?
C58 C59 C60 C64 -179.9(4) . . . . ?
C59 C60 C61 C62 -2.0(8) . . . . ?
C64 C60 C61 C62 178.5(4) . . . . ?
C60 C61 C62 C63 1.4(8) . . . . ?
C60 C61 C62 C65 -177.8(5) . . . . ?
C61 C62 C63 C58 0.7(8) . . . . ?
C65 C62 C63 C58 179.9(5) . . . . ?
C59 C58 C63 C62 -2.1(7) . . . . ?
B2 C58 C63 C62 -175.2(5) . . . . ?
C61 C60 C64 F16C -106.8(9) . . . . ?
C59 C60 C64 F16C 73.7(10) . . . . ?
C61 C60 C64 F14 71.5(11) . . . . ?
C59 C60 C64 F14 -108.0(10) . . . . ?
C61 C60 C64 F14B -17.7(6) . . . . ?
C59 C60 C64 F14B 162.7(5) . . . . ?
C61 C60 C64 F16B -139.3(5) . . . . ?
C59 C60 C64 F16B 41.2(6) . . . . ?
C61 C60 C64 F15B 101.8(5) . . . . ?
C59 C60 C64 F15B -77.8(6) . . . . ?
C61 C60 C64 F15C 122.8(9) . . . . ?
C59 C60 C64 F15C -56.8(9) . . . . ?
C61 C60 C64 F15 -164.0(8) . . . . ?
C59 C60 C64 F15 16.4(10) . . . . ?
C61 C60 C64 F14C 16.3(8) . . . . ?
C59 C60 C64 F14C -163.2(7) . . . . ?
C61 C60 C64 F16 -54.2(9) . . . . ?
C59 C60 C64 F16 126.3(9) . . . . ?
C61 C62 C65 F19B 85.6(18) . . . . ?
C63 C62 C65 F19B -93.6(18) . . . . ?
C61 C62 C65 F18 -76.4(9) . . . . ?
C63 C62 C65 F18 104.4(9) . . . . ?
C61 C62 C65 F17C 19.6(12) . . . . ?
C63 C62 C65 F17C -159.6(10) . . . . ?
C61 C62 C65 F18C -104.3(11) . . . . ?
C63 C62 C65 F18C 76.5(12) . . . . ?
C61 C62 C65 F19C 138.3(9) . . . . ?
C63 C62 C65 F19C -40.9(11) . . . . ?
C61 C62 C65 F17 50.0(9) . . . . ?
C63 C62 C65 F17 -129.2(8) . . . . ?
C61 C62 C65 F18B -150.3(14) . . . . ?
C63 C62 C65 F18B 30.5(15) . . . . ?
C61 C62 C65 F19 163.1(6) . . . . ?
C63 C62 C65 F19 -16.1(9) . . . . ?
C61 C62 C65 F17B -38.5(12) . . . . ?
C63 C62 C65 F17B 142.3(11) . . . . ?
C71 C66 C67 C68 -0.7(7) . . . . ?
B2 C66 C67 C68 -170.2(4) . . . . ?
C66 C67 C68 C69 0.3(7) . . . . ?
C66 C67 C68 C72 -179.1(5) . . . . ?
C67 C68 C69 C70 0.3(7) . . . . ?
C72 C68 C69 C70 179.7(5) . . . . ?
C68 C69 C70 C71 -0.3(7) . . . . ?
C68 C69 C70 C73 177.4(5) . . . . ?
C69 C70 C71 C66 -0.1(7) . . . . ?
C73 C70 C71 C66 -178.0(4) . . . . ?
C67 C66 C71 C70 0.6(7) . . . . ?
B2 C66 C71 C70 170.7(4) . . . . ?
C69 C68 C72 F20B 161.4(17) . . . . ?
C67 C68 C72 F20B -19.2(18) . . . . ?
C69 C68 C72 F22B 30.8(15) . . . . ?
C67 C68 C72 F22B -149.8(14) . . . . ?
C69 C68 C72 F22 -26.8(10) . . . . ?
C67 C68 C72 F22 152.6(7) . . . . ?
C69 C68 C72 F21 -150.3(6) . . . . ?
C67 C68 C72 F21 29.1(8) . . . . ?
C69 C68 C72 F20 92.9(7) . . . . ?
C67 C68 C72 F20 -87.7(7) . . . . ?
C69 C68 C72 F21B -76.5(13) . . . . ?
C67 C68 C72 F21B 102.9(13) . . . . ?
C69 C70 C73 F25 -100.7(6) . . . . ?
C71 C70 C73 F25 77.2(6) . . . . ?
C69 C70 C73 F24 140.4(5) . . . . ?
C71 C70 C73 F24 -41.7(6) . . . . ?
C69 C70 C73 F23 19.0(7) . . . . ?
C71 C70 C73 F23 -163.2(4) . . . . ?
C79 C74 C75 C76 -1.0(7) . . . . ?
B2 C74 C75 C76 172.8(5) . . . . ?
C74 C75 C76 C77 2.0(8) . . . . ?
C74 C75 C76 C80 -176.4(5) . . . . ?
C75 C76 C77 C78 -1.1(8) . . . . ?
C80 C76 C77 C78 177.4(5) . . . . ?
C76 C77 C78 C79 -0.7(7) . . . . ?
C76 C77 C78 C81 178.8(5) . . . . ?
C75 C74 C79 C78 -0.8(7) . . . . ?
B2 C74 C79 C78 -174.2(4) . . . . ?
C77 C78 C79 C74 1.7(7) . . . . ?
C81 C78 C79 C74 -177.8(5) . . . . ?
C77 C76 C80 F26C -75.0(9) . . . . ?
C75 C76 C80 F26C 103.5(9) . . . . ?
C77 C76 C80 F28B 4.3(12) . . . . ?
C75 C76 C80 F28B -177.3(10) . . . . ?
C77 C76 C80 F28 26.2(10) . . . . ?
C75 C76 C80 F28 -155.3(8) . . . . ?
C77 C76 C80 F27C 168.1(7) . . . . ?
C75 C76 C80 F27C -13.5(9) . . . . ?
C77 C76 C80 F27B 148.8(11) . . . . ?
C75 C76 C80 F27B -32.8(13) . . . . ?
C77 C76 C80 F27 134.3(7) . . . . ?
C75 C76 C80 F27 -47.2(9) . . . . ?
C77 C76 C80 F26B -107.9(9) . . . . ?
C75 C76 C80 F26B 70.5(10) . . . . ?
C77 C76 C80 F26 -92.1(8) . . . . ?
C75 C76 C80 F26 86.4(8) . . . . ?
C77 C76 C80 F28C 41.6(8) . . . . ?
C75 C76 C80 F28C -140.0(7) . . . . ?
C77 C78 C81 F29B 107.4(8) . . . . ?
C79 C78 C81 F29B -73.0(8) . . . . ?
C77 C78 C81 F30C -76.6(15) . . . . ?
C79 C78 C81 F30C 103.0(14) . . . . ?
C77 C78 C81 F29C 150.1(16) . . . . ?
C79 C78 C81 F29C -30.3(17) . . . . ?
C77 C78 C81 F30 -113.5(6) . . . . ?
C79 C78 C81 F30 66.0(7) . . . . ?
C77 C78 C81 F31 14.1(9) . . . . ?
C79 C78 C81 F31 -166.4(6) . . . . ?
C77 C78 C81 F31B -21.2(9) . . . . ?
C79 C78 C81 F31B 158.3(7) . . . . ?
C77 C78 C81 F29 131.8(6) . . . . ?
C79 C78 C81 F29 -48.6(7) . . . . ?
C77 C78 C81 F30B -132.7(6) . . . . ?
C79 C78 C81 F30B 46.8(8) . . . . ?
C77 C78 C81 F31C 45.1(13) . . . . ?
C79 C78 C81 F31C -135.4(13) . . . . ?
C63 C58 B2 C74 89.9(5) . . . . ?
C59 C58 B2 C74 -82.9(5) . . . . ?
C63 C58 B2 C50 -31.7(6) . . . . ?
C59 C58 B2 C50 155.4(4) . . . . ?
C63 C58 B2 C66 -145.6(4) . . . . ?
C59 C58 B2 C66 41.5(6) . . . . ?
C79 C74 B2 C58 96.3(5) . . . . ?
C75 C74 B2 C58 -76.9(5) . . . . ?
C79 C74 B2 C50 -139.1(5) . . . . ?
C75 C74 B2 C50 47.8(6) . . . . ?
C79 C74 B2 C66 -25.3(7) . . . . ?
C75 C74 B2 C66 161.5(4) . . . . ?
C51 C50 B2 C58 -31.4(6) . . . . ?
C56 C50 B2 C58 160.4(4) . . . . ?
C51 C50 B2 C74 -148.7(4) . . . . ?
C56 C50 B2 C74 43.1(6) . . . . ?
C51 C50 B2 C66 88.4(5) . . . . ?
C56 C50 B2 C66 -79.7(5) . . . . ?
C67 C66 B2 C58 -152.6(4) . . . . ?
C71 C66 B2 C58 38.2(6) . . . . ?
C67 C66 B2 C74 -35.4(6) . . . . ?
C71 C66 B2 C74 155.4(4) . . . . ?
C67 C66 B2 C50 84.4(5) . . . . ?
C71 C66 B2 C50 -84.9(5) . . . . ?
####################################################################### 
# 
# 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_NB181
_database_code_depnum_ccdc_archive 'CCDC 2239100'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 05 mai 2021                                              #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H41 B2 F25 N11 Y'
_chemical_formula_sum            'C66 H41 B2 F25 N11 Y'
_chemical_formula_weight         1573.63
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   17.8660(7)
_cell_length_b                   22.3348(8)
_cell_length_c                   16.6191(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.516(2)
_cell_angle_gamma                90
_cell_volume                     6629.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8279
_cell_measurement_theta_min      2.2807
_cell_measurement_theta_max      23.8087
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0340720
_diffrn_orient_matrix_UB_21      -0.0466219
_diffrn_orient_matrix_UB_31      -0.0169901
_diffrn_orient_matrix_UB_12      -0.0069427
_diffrn_orient_matrix_UB_22      0.0105775
_diffrn_orient_matrix_UB_32      -0.0429482
_diffrn_orient_matrix_UB_13      0.0461570
_diffrn_orient_matrix_UB_23      0.0316938
_diffrn_orient_matrix_UB_33      0.0003443


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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3152
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.002
_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  0.734
_exptl_absorpt_correction_T_max  0.887

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

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.0871
_diffrn_reflns_av_r_equivalents  0.0560
_diffrn_reflns_number            46408
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             15223
_reflns_number_gt                9456
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 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)+(0.0452P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15223
_refine_ls_number_parameters     1119
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.070

#------------------------------------------------------------------------------#
#               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'
B B 0.0013 0.0007 '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'
Y Y -2.7962 3.5667 '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
F2 F 0.52051(9) 0.34454(7) 0.05444(10) 0.0467(5) Uani 1 1 d . . . . .
F3 F 0.44457(9) 0.41432(9) 0.08692(11) 0.0612(6) Uani 1 1 d . . . . .
F4 F 0.52321(10) 0.42916(7) -0.00496(10) 0.0513(5) Uani 1 1 d . . . . .
F5 F 0.53739(11) 0.59132(7) 0.23232(13) 0.0675(6) Uani 1 1 d . . . . .
F6 F 0.65586(11) 0.60365(7) 0.22717(11) 0.0543(5) Uani 1 1 d . . . . .
F7 F 0.60849(10) 0.56583(6) 0.33107(10) 0.0458(5) Uani 1 1 d . . . . .
F8 F 0.9124(7) 0.5338(7) 0.1268(8) 0.053(5) Uani 0.226(9) 1 d D U P A 1
F9 F 1.0214(5) 0.5273(7) 0.1856(10) 0.041(4) Uani 0.226(9) 1 d D U P A 1
F10 F 0.9393(7) 0.5870(5) 0.2313(7) 0.040(4) Uani 0.226(9) 1 d D U P A 1
F8B F 0.9312(3) 0.5174(2) 0.1181(3) 0.0315(12) Uani 0.617(10) 1 d D U P A 2
F9B F 1.0175(3) 0.5425(3) 0.2053(4) 0.0450(18) Uani 0.617(10) 1 d D U P A 2
F10B F 0.9102(4) 0.5849(2) 0.2068(4) 0.0546(19) Uani 0.617(10) 1 d D U P A 2
F8C F 0.9609(9) 0.5184(7) 0.1262(9) 0.051(7) Uani 0.157(6) 1 d D U P A 3
F9C F 0.9885(7) 0.5714(7) 0.2317(8) 0.058(5) Uani 0.157(6) 1 d D U P A 3
F10C F 0.8780(5) 0.5746(6) 0.1794(9) 0.036(4) Uani 0.157(6) 1 d D U P A 3
F11 F 0.9520(4) 0.44093(16) 0.50882(18) 0.0578(13) Uani 0.874(15) 1 d . U P B 1
F12 F 1.04722(17) 0.4180(3) 0.4408(3) 0.0555(15) Uani 0.874(15) 1 d . U P B 1
F13 F 0.9653(3) 0.3506(2) 0.4653(3) 0.0438(11) Uani 0.874(15) 1 d . U P B 1
F11B F 0.954(2) 0.3628(15) 0.484(2) 0.035(7) Uani 0.126(15) 1 d . U P B 2
F12B F 0.989(2) 0.4466(11) 0.4939(18) 0.060(8) Uani 0.126(15) 1 d . U P B 2
F13B F 1.0499(14) 0.3893(15) 0.4241(15) 0.052(7) Uani 0.126(15) 1 d . U P B 2
F14 F 0.9466(4) 0.1532(4) 0.1641(4) 0.032(2) Uani 0.259(7) 1 d D U P C 1
F15 F 0.8927(5) 0.1688(4) 0.2764(4) 0.019(2) Uani 0.259(7) 1 d D U P C 1
F16 F 0.8354(4) 0.1204(3) 0.1756(6) 0.031(2) Uani 0.259(7) 1 d D U P C 1
F14B F 0.9008(6) 0.1306(4) 0.1435(4) 0.037(3) Uani 0.182(4) 1 d D U P C 2
F15B F 0.9162(5) 0.1717(4) 0.2599(5) 0.026(3) Uani 0.182(4) 1 d D U P C 2
F16B F 0.8073(4) 0.1319(4) 0.2206(6) 0.040(3) Uani 0.182(4) 1 d D U P C 2
F14C F 0.8608(4) 0.1212(3) 0.1547(4) 0.0333(19) Uani 0.419(8) 1 d D U P C 3
F15C F 0.9620(2) 0.1709(2) 0.1801(4) 0.0328(14) Uani 0.419(8) 1 d D U P C 3
F16C F 0.8748(4) 0.1593(3) 0.2717(3) 0.0270(16) Uani 0.419(8) 1 d D U P C 3
F14D F 0.8701(8) 0.1260(8) 0.1369(6) 0.030(5) Uani 0.140(6) 1 d D U P C 4
F15D F 0.9500(5) 0.1707(5) 0.2152(10) 0.037(4) Uani 0.140(6) 1 d D U P C 4
F16D F 0.8365(7) 0.1465(5) 0.2559(6) 0.030(4) Uani 0.140(6) 1 d D U P C 4
F17 F 0.76600(9) 0.32955(8) -0.06497(9) 0.0469(4) Uani 1 1 d . . . . .
F18 F 0.85267(10) 0.26420(7) -0.07834(9) 0.0480(5) Uani 1 1 d . . . . .
F19 F 0.87989(10) 0.35383(7) -0.04286(9) 0.0459(5) Uani 1 1 d . . . . .
F20 F 0.72042(10) 0.38266(9) 0.56685(10) 0.0623(6) Uani 1 1 d . . . . .
F21 F 0.60123(11) 0.38510(9) 0.55543(11) 0.0647(6) Uani 1 1 d . . . . .
F22 F 0.65571(12) 0.30790(9) 0.60281(10) 0.0635(6) Uani 1 1 d . . . . .
F23 F 0.58547(11) 0.18159(8) 0.26828(11) 0.0607(6) Uani 1 1 d . . . . .
F24 F 0.59924(11) 0.15102(7) 0.38796(12) 0.0597(6) Uani 1 1 d . . . . .
F25 F 0.50660(10) 0.20624(8) 0.35675(13) 0.0628(6) Uani 1 1 d . . . . .
C35 C 0.68339(13) 0.41217(10) 0.21238(14) 0.0194(6) Uani 1 1 d . . . . .
C36 C 0.63020(14) 0.39152(11) 0.15510(15) 0.0217(6) Uani 1 1 d . . . . .
H36 H 0.635436 0.352303 0.133833 0.026 Uiso 1 1 calc R U . . .
C37 C 0.57036(14) 0.42642(11) 0.12860(15) 0.0222(6) Uani 1 1 d . . . . .
C38 C 0.56041(14) 0.48380(11) 0.15805(15) 0.0243(6) Uani 1 1 d . . . . .
H38 H 0.519748 0.507962 0.139478 0.029 Uiso 1 1 calc R U . . .
C39 C 0.61138(14) 0.50483(10) 0.21522(15) 0.0223(6) Uani 1 1 d . . . . .
C40 C 0.67145(13) 0.46969(10) 0.24124(14) 0.0212(6) Uani 1 1 d . . . . .
H40 H 0.705740 0.485618 0.280312 0.025 Uiso 1 1 calc R U . . .
C41 C 0.51503(15) 0.40356(12) 0.06658(17) 0.0320(7) Uani 1 1 d . . . . .
C42 C 0.60276(16) 0.56601(11) 0.25000(17) 0.0310(7) Uani 1 1 d . . . . .
C43 C 0.82202(13) 0.40842(10) 0.28124(15) 0.0196(6) Uani 1 1 d . . . . .
C44 C 0.85000(14) 0.45476(10) 0.23374(15) 0.0240(6) Uani 1 1 d . . . . .
H44 H 0.822331 0.466122 0.186577 0.029 Uiso 1 1 calc R U . . .
C45 C 0.91631(15) 0.48488(11) 0.25239(15) 0.0258(6) Uani 1 1 d . . . . .
C46 C 0.95737(14) 0.47063(11) 0.32143(16) 0.0277(6) Uani 1 1 d . . . . .
H46 H 1.001928 0.491804 0.335550 0.033 Uiso 1 1 calc R U . . .
C47 C 0.93182(14) 0.42468(11) 0.36948(16) 0.0247(6) Uani 1 1 d . . . . .
C48 C 0.86634(13) 0.39424(10) 0.34925(15) 0.0221(6) Uani 1 1 d . . . . .
H48 H 0.850929 0.362442 0.382970 0.026 Uiso 1 1 calc R U . . .
C49 C 0.94390(19) 0.53301(13) 0.19716(19) 0.0397(8) Uani 1 1 d . . . . .
C50 C 0.97457(16) 0.40885(13) 0.44488(18) 0.0328(7) Uani 1 1 d . . . . .
C51 C 0.78321(13) 0.32067(10) 0.18832(15) 0.0187(5) Uani 1 1 d . . . . .
C52 C 0.81436(14) 0.26608(10) 0.21486(15) 0.0226(6) Uani 1 1 d . . . . .
H52 H 0.811951 0.256204 0.270336 0.027 Uiso 1 1 calc R U . . .
C53 C 0.84833(14) 0.22614(11) 0.16378(15) 0.0239(6) Uani 1 1 d . . . . .
C54 C 0.85345(14) 0.23933(11) 0.08211(16) 0.0271(6) Uani 1 1 d . . . . .
H54 H 0.876481 0.212148 0.046415 0.033 Uiso 1 1 calc R U . . .
C55 C 0.82414(14) 0.29294(11) 0.05452(15) 0.0239(6) Uani 1 1 d . . . . .
C56 C 0.78968(13) 0.33259(11) 0.10640(15) 0.0215(6) Uani 1 1 d . . . . .
H56 H 0.769888 0.369006 0.085335 0.026 Uiso 1 1 calc R U . . .
C57 C 0.88075(18) 0.16843(12) 0.19490(18) 0.0385(7) Uani 1 1 d . . . . .
C58 C 0.83029(16) 0.30952(12) -0.03207(16) 0.0294(6) Uani 1 1 d . . . . .
C59 C 0.70680(13) 0.33439(10) 0.32484(14) 0.0186(5) Uani 1 1 d . . . . .
C60 C 0.70359(13) 0.35495(11) 0.40416(15) 0.0212(6) Uani 1 1 d . . . . .
H60 H 0.729338 0.390787 0.418401 0.025 Uiso 1 1 calc R U . . .
C61 C 0.66408(14) 0.32495(11) 0.46326(15) 0.0231(6) Uani 1 1 d . . . . .
C62 C 0.62449(14) 0.27316(11) 0.44464(16) 0.0248(6) Uani 1 1 d . . . . .
H62 H 0.598194 0.252134 0.484767 0.030 Uiso 1 1 calc R U . . .
C63 C 0.62439(14) 0.25296(11) 0.36580(16) 0.0233(6) Uani 1 1 d . . . . .
C64 C 0.66449(13) 0.28282(10) 0.30777(15) 0.0211(6) Uani 1 1 d . . . . .
H64 H 0.663239 0.267719 0.254312 0.025 Uiso 1 1 calc R U . . .
C65 C 0.66123(17) 0.35001(13) 0.54602(17) 0.0360(7) Uani 1 1 d . . . . .
C66 C 0.57916(16) 0.19827(12) 0.34444(18) 0.0329(7) Uani 1 1 d . . . . .
B2 B 0.74890(16) 0.36896(12) 0.25185(17) 0.0197(6) Uani 1 1 d . . . . .
Y1 Y 0.26424(2) 0.33444(2) 0.22582(2) 0.02269(7) Uani 1 1 d . . . . .
F1 F 0.31848(7) 0.27428(6) 0.30550(8) 0.0242(3) Uani 1 1 d . . . . .
N1 N 0.22429(14) 0.47579(10) 0.14808(15) 0.0439(7) Uani 1 1 d . . . . .
N2 N 0.27289(13) 0.44215(9) 0.19241(14) 0.0326(6) Uani 1 1 d . . . . .
N3 N 0.38599(12) 0.39169(9) 0.27182(13) 0.0262(5) Uani 1 1 d . . . . .
N4 N 0.11296(14) 0.40716(10) 0.13274(16) 0.0425(7) Uani 1 1 d . . . . .
N5 N 0.13543(13) 0.37046(9) 0.19391(14) 0.0341(6) Uani 1 1 d . . . . .
N6 N 0.15500(12) 0.28742(9) 0.30682(13) 0.0284(5) Uani 1 1 d . . . . .
N7 N 0.21991(14) 0.40140(10) 0.03829(15) 0.0423(7) Uani 1 1 d . . . . .
N8 N 0.25668(13) 0.35642(10) 0.07780(13) 0.0325(6) Uani 1 1 d . . . . .
N9 N 0.36001(12) 0.27920(9) 0.13511(13) 0.0254(5) Uani 1 1 d . . . . .
N10 N 0.20598(12) 0.24128(9) 0.15912(12) 0.0259(5) Uani 1 1 d . . . . .
N11 N 0.24271(12) 0.39469(9) 0.35683(13) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.2424(2) 0.53435(13) 0.1579(2) 0.0591(11) Uani 1 1 d . . . . .
H1 H 0.216938 0.567146 0.133199 0.071 Uiso 1 1 calc R U . . .
C2 C 0.30317(19) 0.53849(13) 0.2093(2) 0.0520(9) Uani 1 1 d . . . . .
H2 H 0.327616 0.573860 0.227807 0.062 Uiso 1 1 calc R U . . .
C3 C 0.32139(16) 0.47959(11) 0.22852(17) 0.0324(7) Uani 1 1 d . . . . .
C4 C 0.38238(15) 0.45244(11) 0.27620(16) 0.0283(6) Uani 1 1 d . . . . .
C5 C 0.43321(16) 0.48532(13) 0.32255(17) 0.0364(7) Uani 1 1 d . . . . .
H5 H 0.428088 0.527513 0.327109 0.044 Uiso 1 1 calc R U . . .
C6 C 0.49127(17) 0.45597(13) 0.36191(18) 0.0413(8) Uani 1 1 d . . . . .
H6 H 0.526635 0.477719 0.394034 0.050 Uiso 1 1 calc R U . . .
C7 C 0.49757(16) 0.39462(13) 0.35423(17) 0.0365(7) Uani 1 1 d . . . . .
H7 H 0.538452 0.373635 0.378676 0.044 Uiso 1 1 calc R U . . .
C8 C 0.44309(15) 0.36475(12) 0.31026(16) 0.0293(6) Uani 1 1 d . . . . .
H8 H 0.446326 0.322368 0.307077 0.035 Uiso 1 1 calc R U . . .
C9 C 0.03841(19) 0.40035(15) 0.1195(2) 0.0549(10) Uani 1 1 d . . . . .
H9 H 0.009320 0.420650 0.079347 0.066 Uiso 1 1 calc R U . . .
C10 C 0.01154(18) 0.35971(15) 0.1729(2) 0.0513(9) Uani 1 1 d . . . . .
H10 H -0.038690 0.346482 0.177594 0.062 Uiso 1 1 calc R U . . .
C11 C 0.07398(15) 0.34189(12) 0.21896(19) 0.0360(7) Uani 1 1 d . . . . .
C12 C 0.08310(16) 0.29792(12) 0.28320(18) 0.0331(7) Uani 1 1 d . . . . .
C13 C 0.02386(16) 0.26743(14) 0.3157(2) 0.0450(8) Uani 1 1 d . . . . .
H13 H -0.026100 0.276313 0.298700 0.054 Uiso 1 1 calc R U . . .
C14 C 0.03786(18) 0.22406(14) 0.3729(2) 0.0483(9) Uani 1 1 d . . . . .
H14 H -0.002172 0.201940 0.394843 0.058 Uiso 1 1 calc R U . . .
C15 C 0.11051(17) 0.21316(13) 0.39782(18) 0.0405(8) Uani 1 1 d . . . . .
H15 H 0.121581 0.183588 0.437459 0.049 Uiso 1 1 calc R U . . .
C16 C 0.16698(16) 0.24598(12) 0.36418(17) 0.0340(7) Uani 1 1 d . . . . .
H16 H 0.217006 0.238910 0.382547 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2433(2) 0.40394(15) -0.0380(2) 0.0557(10) Uani 1 1 d . . . . .
H17 H 0.226219 0.431755 -0.077651 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2958(2) 0.36012(16) -0.04962(19) 0.0533(9) Uani 1 1 d . . . . .
H18 H 0.321446 0.351031 -0.097446 0.064 Uiso 1 1 calc R U . . .
C19 C 0.30268(16) 0.33189(12) 0.02554(16) 0.0327(7) Uani 1 1 d . . . . .
C20 C 0.35328(15) 0.28460(12) 0.05401(16) 0.0285(6) Uani 1 1 d . . . . .
C21 C 0.39214(17) 0.24831(13) 0.00217(17) 0.0379(8) Uani 1 1 d . . . . .
H21 H 0.385408 0.252559 -0.054440 0.045 Uiso 1 1 calc R U . . .
C22 C 0.44074(16) 0.20589(13) 0.03359(19) 0.0408(8) Uani 1 1 d . . . . .
H22 H 0.467934 0.180536 -0.001033 0.049 Uiso 1 1 calc R U . . .
C23 C 0.44932(15) 0.20079(12) 0.11617(18) 0.0341(7) Uani 1 1 d . . . . .
H23 H 0.483239 0.172531 0.139420 0.041 Uiso 1 1 calc R U . . .
C24 C 0.40744(15) 0.23771(11) 0.16413(16) 0.0275(6) Uani 1 1 d . . . . .
H24 H 0.412621 0.233393 0.220873 0.033 Uiso 1 1 calc R U . . .
C25 C 0.15232(16) 0.24177(12) 0.10107(17) 0.0342(7) Uani 1 1 d . . . . .
H25 H 0.138869 0.279087 0.077365 0.041 Uiso 1 1 calc R U . . .
C26 C 0.11604(17) 0.19151(13) 0.07427(18) 0.0429(8) Uani 1 1 d . . . . .
H26 H 0.078321 0.194086 0.033043 0.051 Uiso 1 1 calc R U . . .
C27 C 0.13482(18) 0.13724(13) 0.10771(19) 0.0462(8) Uani 1 1 d . . . . .
H27 H 0.109877 0.101726 0.090537 0.055 Uiso 1 1 calc R U . . .
C28 C 0.19033(16) 0.13512(12) 0.16648(18) 0.0374(7) Uani 1 1 d . . . . .
H28 H 0.205157 0.098035 0.189915 0.045 Uiso 1 1 calc R U . . .
C29 C 0.22410(15) 0.18786(11) 0.19078(16) 0.0292(6) Uani 1 1 d . . . . .
H29 H 0.262000 0.186254 0.231904 0.035 Uiso 1 1 calc R U . . .
C30 C 0.20392(15) 0.44596(12) 0.36030(19) 0.0369(7) Uani 1 1 d . . . . .
H30 H 0.175443 0.458293 0.314138 0.044 Uiso 1 1 calc R U . . .
C31 C 0.20363(18) 0.48158(13) 0.4282(2) 0.0482(9) Uani 1 1 d . . . . .
H31 H 0.175294 0.517566 0.428687 0.058 Uiso 1 1 calc R U . . .
C32 C 0.2450(2) 0.46413(15) 0.4948(2) 0.0582(10) Uani 1 1 d . . . . .
H32 H 0.246183 0.488260 0.541925 0.070 Uiso 1 1 calc R U . . .
C33 C 0.28447(19) 0.41163(14) 0.49294(19) 0.0486(9) Uani 1 1 d . . . . .
H33 H 0.313088 0.398407 0.538541 0.058 Uiso 1 1 calc R U . . .
C34 C 0.28149(16) 0.37844(12) 0.42277(17) 0.0347(7) Uani 1 1 d . . . . .
H34 H 0.308673 0.341910 0.421503 0.042 Uiso 1 1 calc R U . . .
B1 B 0.1707(2) 0.44425(16) 0.0868(2) 0.0508(11) Uani 1 1 d . . . . .
H1B H 0.1408(16) 0.4748(12) 0.0446(18) 0.061 Uiso 1 1 d . 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
F2 C41 1.338(3) . ?
F3 C41 1.334(3) . ?
F4 C41 1.331(3) . ?
F5 C42 1.324(3) . ?
F6 C42 1.330(3) . ?
F7 C42 1.349(3) . ?
F8 C49 1.285(11) . ?
F9 C49 1.409(10) . ?
F10 C49 1.336(10) . ?
F8B C49 1.373(5) . ?
F9B C49 1.335(5) . ?
F10B C49 1.317(5) . ?
F8C C49 1.268(12) . ?
F9C C49 1.294(10) . ?
F10C C49 1.522(10) . ?
F11 C50 1.352(5) . ?
F12 C50 1.317(4) . ?
F13 C50 1.355(5) . ?
F11B C50 1.28(3) . ?
F12B C50 1.20(2) . ?
F13B C50 1.47(2) . ?
F14 C57 1.340(6) . ?
F15 C57 1.366(6) . ?
F16 C57 1.378(6) . ?
F14B C57 1.260(7) . ?
F15B C57 1.240(7) . ?
F16B C57 1.612(7) . ?
F14C C57 1.293(5) . ?
F15C C57 1.480(5) . ?
F16C C57 1.299(5) . ?
F14D C57 1.362(10) . ?
F15D C57 1.274(9) . ?
F16D C57 1.391(9) . ?
F17 C58 1.336(3) . ?
F18 C58 1.339(3) . ?
F19 C58 1.344(3) . ?
F20 C65 1.323(3) . ?
F21 C65 1.340(3) . ?
F22 C65 1.338(3) . ?
F23 C66 1.327(3) . ?
F24 C66 1.323(3) . ?
F25 C66 1.330(3) . ?
C35 C40 1.390(3) . ?
C35 C36 1.405(3) . ?
C35 B2 1.640(3) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 C41 1.499(3) . ?
C38 C39 1.381(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(3) . ?
C39 C42 1.493(3) . ?
C40 H40 0.9500 . ?
C43 C48 1.399(3) . ?
C43 C44 1.402(3) . ?
C43 B2 1.640(3) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(3) . ?
C45 C49 1.505(4) . ?
C46 C47 1.385(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(3) . ?
C47 C50 1.493(4) . ?
C48 H48 0.9500 . ?
C51 C56 1.395(3) . ?
C51 C52 1.406(3) . ?
C51 B2 1.639(4) . ?
C52 C53 1.383(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(4) . ?
C53 C57 1.499(4) . ?
C54 C55 1.381(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(3) . ?
C55 C58 1.493(4) . ?
C56 H56 0.9500 . ?
C59 C60 1.399(3) . ?
C59 C64 1.403(3) . ?
C59 B2 1.637(4) . ?
C60 C61 1.396(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(3) . ?
C61 C65 1.487(4) . ?
C62 C63 1.386(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(3) . ?
C63 C66 1.502(3) . ?
C64 H64 0.9500 . ?
Y1 F1 2.1046(13) . ?
Y1 N2 2.475(2) . ?
Y1 N5 2.482(2) . ?
Y1 N8 2.509(2) . ?
Y1 N10 2.565(2) . ?
Y1 N11 2.597(2) . ?
Y1 N9 2.619(2) . ?
Y1 N6 2.620(2) . ?
Y1 N3 2.620(2) . ?
N1 N2 1.352(3) . ?
N1 C1 1.356(3) . ?
N1 B1 1.548(4) . ?
N2 C3 1.335(3) . ?
N3 C8 1.333(3) . ?
N3 C4 1.360(3) . ?
N4 C9 1.353(4) . ?
N4 N5 1.358(3) . ?
N4 B1 1.541(5) . ?
N5 C11 1.345(3) . ?
N6 C16 1.342(3) . ?
N6 C12 1.354(3) . ?
N7 C17 1.347(4) . ?
N7 N8 1.360(3) . ?
N7 B1 1.541(5) . ?
N8 C19 1.330(4) . ?
N9 C24 1.337(3) . ?
N9 C20 1.355(3) . ?
N10 C29 1.340(3) . ?
N10 C25 1.342(3) . ?
N11 C34 1.331(3) . ?
N11 C30 1.341(3) . ?
C1 C2 1.366(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.462(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.365(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.457(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.372(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.461(4) . ?
C20 C21 1.383(4) . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.365(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.380(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
B1 H1B 1.11(3) . ?

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
C40 C35 C36 115.5(2) . . ?
C40 C35 B2 121.3(2) . . ?
C36 C35 B2 122.7(2) . . ?
C37 C36 C35 122.2(2) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C36 120.9(2) . . ?
C38 C37 C41 118.0(2) . . ?
C36 C37 C41 121.1(2) . . ?
C39 C38 C37 118.0(2) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C38 C39 C40 120.8(2) . . ?
C38 C39 C42 120.3(2) . . ?
C40 C39 C42 118.9(2) . . ?
C39 C40 C35 122.6(2) . . ?
C39 C40 H40 118.7 . . ?
C35 C40 H40 118.7 . . ?
F4 C41 F3 106.0(2) . . ?
F4 C41 F2 106.2(2) . . ?
F3 C41 F2 106.8(2) . . ?
F4 C41 C37 112.5(2) . . ?
F3 C41 C37 112.0(2) . . ?
F2 C41 C37 112.9(2) . . ?
F5 C42 F6 107.4(2) . . ?
F5 C42 F7 105.4(2) . . ?
F6 C42 F7 104.5(2) . . ?
F5 C42 C39 113.9(2) . . ?
F6 C42 C39 112.7(2) . . ?
F7 C42 C39 112.2(2) . . ?
C48 C43 C44 114.8(2) . . ?
C48 C43 B2 123.3(2) . . ?
C44 C43 B2 121.5(2) . . ?
C45 C44 C43 123.1(2) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 C49 119.7(2) . . ?
C44 C45 C49 120.0(2) . . ?
C45 C46 C47 118.2(2) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C46 C47 C48 120.8(2) . . ?
C46 C47 C50 119.4(2) . . ?
C48 C47 C50 119.8(2) . . ?
C47 C48 C43 122.7(2) . . ?
C47 C48 H48 118.6 . . ?
C43 C48 H48 118.6 . . ?
F8C C49 F9C 115.0(8) . . ?
F10B C49 F9B 107.4(4) . . ?
F8 C49 F10 110.1(8) . . ?
F10B C49 F8B 106.0(4) . . ?
F9B C49 F8B 105.9(4) . . ?
F8 C49 F9 106.6(8) . . ?
F10 C49 F9 102.2(7) . . ?
F8C C49 C45 118.3(8) . . ?
F8 C49 C45 115.0(7) . . ?
F9C C49 C45 114.2(6) . . ?
F10B C49 C45 113.3(3) . . ?
F9B C49 C45 112.9(3) . . ?
F10 C49 C45 111.2(6) . . ?
F8B C49 C45 110.7(3) . . ?
F9 C49 C45 110.9(8) . . ?
F8C C49 F10C 100.3(7) . . ?
F9C C49 F10C 98.4(7) . . ?
C45 C49 F10C 106.8(6) . . ?
F12B C50 F11B 106.3(18) . . ?
F12 C50 F11 105.9(3) . . ?
F12 C50 F13 106.7(3) . . ?
F11 C50 F13 105.7(3) . . ?
F12B C50 F13B 100.7(14) . . ?
F11B C50 F13B 99.2(17) . . ?
F12B C50 C47 120.1(12) . . ?
F11B C50 C47 118.1(15) . . ?
F12 C50 C47 113.8(3) . . ?
F11 C50 C47 112.2(3) . . ?
F13 C50 C47 112.0(3) . . ?
F13B C50 C47 109.0(10) . . ?
C56 C51 C52 115.4(2) . . ?
C56 C51 B2 123.0(2) . . ?
C52 C51 B2 121.3(2) . . ?
C53 C52 C51 122.9(2) . . ?
C53 C52 H52 118.5 . . ?
C51 C52 H52 118.5 . . ?
C52 C53 C54 120.2(2) . . ?
C52 C53 C57 121.0(2) . . ?
C54 C53 C57 118.9(2) . . ?
C55 C54 C53 118.2(2) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
C54 C55 C56 121.1(2) . . ?
C54 C55 C58 119.9(2) . . ?
C56 C55 C58 119.0(2) . . ?
C55 C56 C51 122.2(2) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
F15B C57 F14B 118.8(6) . . ?
F14C C57 F16C 110.6(4) . . ?
F15D C57 F14D 109.4(8) . . ?
F14 C57 F15 105.4(4) . . ?
F14 C57 F16 103.3(4) . . ?
F15 C57 F16 108.1(5) . . ?
F15D C57 F16D 112.8(7) . . ?
F14D C57 F16D 101.5(7) . . ?
F14C C57 F15C 101.6(4) . . ?
F16C C57 F15C 105.9(4) . . ?
F15B C57 C53 115.7(5) . . ?
F14B C57 C53 117.2(5) . . ?
F15D C57 C53 114.8(6) . . ?
F14C C57 C53 115.1(4) . . ?
F16C C57 C53 115.6(3) . . ?
F14 C57 C53 115.0(4) . . ?
F14D C57 C53 108.0(8) . . ?
F15 C57 C53 112.7(4) . . ?
F16 C57 C53 111.7(4) . . ?
F16D C57 C53 109.4(5) . . ?
F15C C57 C53 106.4(3) . . ?
F17 C58 F18 106.5(2) . . ?
F17 C58 F19 105.2(2) . . ?
F18 C58 F19 105.8(2) . . ?
F17 C58 C55 113.2(2) . . ?
F18 C58 C55 113.4(2) . . ?
F19 C58 C55 112.1(2) . . ?
C60 C59 C64 115.1(2) . . ?
C60 C59 B2 125.1(2) . . ?
C64 C59 B2 119.5(2) . . ?
C61 C60 C59 122.7(2) . . ?
C61 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
C62 C61 C60 120.5(2) . . ?
C62 C61 C65 119.4(2) . . ?
C60 C61 C65 120.0(2) . . ?
C63 C62 C61 118.1(2) . . ?
C63 C62 H62 121.0 . . ?
C61 C62 H62 121.0 . . ?
C62 C63 C64 120.9(2) . . ?
C62 C63 C66 118.4(2) . . ?
C64 C63 C66 120.7(2) . . ?
C63 C64 C59 122.7(2) . . ?
C63 C64 H64 118.7 . . ?
C59 C64 H64 118.7 . . ?
F20 C65 F22 106.0(2) . . ?
F20 C65 F21 106.5(2) . . ?
F22 C65 F21 104.8(2) . . ?
F20 C65 C61 113.8(2) . . ?
F22 C65 C61 113.1(2) . . ?
F21 C65 C61 112.0(2) . . ?
F24 C66 F23 105.6(2) . . ?
F24 C66 F25 105.9(2) . . ?
F23 C66 F25 107.0(2) . . ?
F24 C66 C63 112.5(2) . . ?
F23 C66 C63 113.3(2) . . ?
F25 C66 C63 112.1(2) . . ?
C59 B2 C51 110.7(2) . . ?
C59 B2 C43 114.3(2) . . ?
C51 B2 C43 103.7(2) . . ?
C59 B2 C35 103.7(2) . . ?
C51 B2 C35 113.9(2) . . ?
C43 B2 C35 110.94(19) . . ?
F1 Y1 N2 137.00(6) . . ?
F1 Y1 N5 138.61(7) . . ?
N2 Y1 N5 72.54(7) . . ?
F1 Y1 N8 138.93(7) . . ?
N2 Y1 N8 65.90(7) . . ?
N5 Y1 N8 72.63(8) . . ?
F1 Y1 N10 85.92(6) . . ?
N2 Y1 N10 135.93(7) . . ?
N5 Y1 N10 78.88(7) . . ?
N8 Y1 N10 74.00(7) . . ?
F1 Y1 N11 83.07(6) . . ?
N2 Y1 N11 72.29(7) . . ?
N5 Y1 N11 81.61(7) . . ?
N8 Y1 N11 135.67(7) . . ?
N10 Y1 N11 135.67(7) . . ?
F1 Y1 N9 76.38(6) . . ?
N2 Y1 N9 106.45(7) . . ?
N5 Y1 N9 130.23(7) . . ?
N8 Y1 N9 63.05(7) . . ?
N10 Y1 N9 68.47(6) . . ?
N11 Y1 N9 147.17(7) . . ?
F1 Y1 N6 75.97(6) . . ?
N2 Y1 N6 123.83(7) . . ?
N5 Y1 N6 62.65(7) . . ?
N8 Y1 N6 124.12(7) . . ?
N10 Y1 N6 66.27(6) . . ?
N11 Y1 N6 69.39(6) . . ?
N9 Y1 N6 127.87(6) . . ?
F1 Y1 N3 76.30(6) . . ?
N2 Y1 N3 62.27(7) . . ?
N5 Y1 N3 131.47(7) . . ?
N8 Y1 N3 102.31(7) . . ?
N10 Y1 N3 147.81(7) . . ?
N11 Y1 N3 69.06(7) . . ?
N9 Y1 N3 81.25(6) . . ?
N6 Y1 N3 132.06(7) . . ?
N2 N1 C1 108.8(2) . . ?
N2 N1 B1 118.8(2) . . ?
C1 N1 B1 131.3(3) . . ?
C3 N2 N1 107.3(2) . . ?
C3 N2 Y1 123.47(17) . . ?
N1 N2 Y1 128.29(16) . . ?
C8 N3 C4 117.5(2) . . ?
C8 N3 Y1 122.59(16) . . ?
C4 N3 Y1 117.53(16) . . ?
C9 N4 N5 108.9(3) . . ?
C9 N4 B1 130.5(3) . . ?
N5 N4 B1 120.4(2) . . ?
C11 N5 N4 106.9(2) . . ?
C11 N5 Y1 122.67(17) . . ?
N4 N5 Y1 127.56(19) . . ?
C16 N6 C12 117.2(2) . . ?
C16 N6 Y1 122.32(18) . . ?
C12 N6 Y1 119.71(18) . . ?
C17 N7 N8 109.1(3) . . ?
C17 N7 B1 131.5(3) . . ?
N8 N7 B1 118.7(2) . . ?
C19 N8 N7 106.8(2) . . ?
C19 N8 Y1 122.80(17) . . ?
N7 N8 Y1 129.11(19) . . ?
C24 N9 C20 117.3(2) . . ?
C24 N9 Y1 122.44(17) . . ?
C20 N9 Y1 119.24(17) . . ?
C29 N10 C25 116.8(2) . . ?
C29 N10 Y1 117.47(16) . . ?
C25 N10 Y1 125.31(17) . . ?
C34 N11 C30 117.1(2) . . ?
C34 N11 Y1 117.61(18) . . ?
C30 N11 Y1 124.54(19) . . ?
N1 C1 C2 108.9(3) . . ?
N1 C1 H1 125.6 . . ?
C2 C1 H1 125.6 . . ?
C1 C2 C3 104.9(3) . . ?
C1 C2 H2 127.6 . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 110.1(2) . . ?
N2 C3 C4 116.7(2) . . ?
C2 C3 C4 133.1(3) . . ?
N3 C4 C5 121.8(2) . . ?
N3 C4 C3 114.9(2) . . ?
C5 C4 C3 123.3(2) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
N3 C8 C7 123.9(3) . . ?
N3 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
N4 C9 C10 109.3(3) . . ?
N4 C9 H9 125.3 . . ?
C10 C9 H9 125.3 . . ?
C9 C10 C11 104.9(3) . . ?
C9 C10 H10 127.6 . . ?
C11 C10 H10 127.6 . . ?
N5 C11 C10 110.0(3) . . ?
N5 C11 C12 118.1(2) . . ?
C10 C11 C12 131.9(3) . . ?
N6 C12 C13 122.2(3) . . ?
N6 C12 C11 114.6(3) . . ?
C13 C12 C11 123.2(3) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N6 C16 C15 123.4(3) . . ?
N6 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N7 C17 C18 109.4(3) . . ?
N7 C17 H17 125.3 . . ?
C18 C17 H17 125.3 . . ?
C17 C18 C19 103.9(3) . . ?
C17 C18 H18 128.1 . . ?
C19 C18 H18 128.1 . . ?
N8 C19 C18 110.8(3) . . ?
N8 C19 C20 118.3(2) . . ?
C18 C19 C20 130.8(3) . . ?
N9 C20 C21 122.3(3) . . ?
N9 C20 C19 115.1(2) . . ?
C21 C20 C19 122.6(3) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
N9 C24 C23 123.6(3) . . ?
N9 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N10 C25 C26 123.5(3) . . ?
N10 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 118.7(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
N10 C29 C28 123.1(3) . . ?
N10 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
N11 C30 C31 122.7(3) . . ?
N11 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C32 C31 C30 118.9(3) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 118.1(3) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
N11 C34 C33 123.8(3) . . ?
N11 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N4 B1 N7 108.9(3) . . ?
N4 B1 N1 109.2(3) . . ?
N7 B1 N1 106.0(3) . . ?
N4 B1 H1B 109.1(16) . . ?
N7 B1 H1B 108.9(16) . . ?
N1 B1 H1B 114.6(15) . . ?

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
C40 C35 C36 C37 0.7(4) . . . . ?
B2 C35 C36 C37 172.9(2) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C35 C36 C37 C41 179.1(2) . . . . ?
C36 C37 C38 C39 -0.8(4) . . . . ?
C41 C37 C38 C39 180.0(2) . . . . ?
C37 C38 C39 C40 1.1(4) . . . . ?
C37 C38 C39 C42 -179.1(2) . . . . ?
C38 C39 C40 C35 -0.5(4) . . . . ?
C42 C39 C40 C35 179.6(2) . . . . ?
C36 C35 C40 C39 -0.3(4) . . . . ?
B2 C35 C40 C39 -172.7(2) . . . . ?
C38 C37 C41 F4 72.6(3) . . . . ?
C36 C37 C41 F4 -106.6(3) . . . . ?
C38 C37 C41 F3 -46.6(3) . . . . ?
C36 C37 C41 F3 134.1(3) . . . . ?
C38 C37 C41 F2 -167.2(2) . . . . ?
C36 C37 C41 F2 13.5(4) . . . . ?
C38 C39 C42 F5 11.6(4) . . . . ?
C40 C39 C42 F5 -168.6(2) . . . . ?
C38 C39 C42 F6 -111.1(3) . . . . ?
C40 C39 C42 F6 68.8(3) . . . . ?
C38 C39 C42 F7 131.2(3) . . . . ?
C40 C39 C42 F7 -48.9(3) . . . . ?
C48 C43 C44 C45 -0.4(4) . . . . ?
B2 C43 C44 C45 -172.9(2) . . . . ?
C43 C44 C45 C46 -1.5(4) . . . . ?
C43 C44 C45 C49 178.2(3) . . . . ?
C44 C45 C46 C47 2.0(4) . . . . ?
C49 C45 C46 C47 -177.7(3) . . . . ?
C45 C46 C47 C48 -0.7(4) . . . . ?
C45 C46 C47 C50 -179.3(3) . . . . ?
C46 C47 C48 C43 -1.2(4) . . . . ?
C50 C47 C48 C43 177.4(2) . . . . ?
C44 C43 C48 C47 1.7(4) . . . . ?
B2 C43 C48 C47 174.1(2) . . . . ?
C46 C45 C49 F8C 116.6(9) . . . . ?
C44 C45 C49 F8C -63.1(9) . . . . ?
C46 C45 C49 F8 164.7(8) . . . . ?
C44 C45 C49 F8 -15.0(9) . . . . ?
C46 C45 C49 F9C -23.6(10) . . . . ?
C44 C45 C49 F9C 156.7(9) . . . . ?
C46 C45 C49 F10B -100.0(5) . . . . ?
C44 C45 C49 F10B 80.3(5) . . . . ?
C46 C45 C49 F9B 22.4(5) . . . . ?
C44 C45 C49 F9B -157.3(4) . . . . ?
C46 C45 C49 F10 -69.3(7) . . . . ?
C44 C45 C49 F10 111.0(7) . . . . ?
C46 C45 C49 F8B 141.0(4) . . . . ?
C44 C45 C49 F8B -38.7(5) . . . . ?
C46 C45 C49 F9 43.7(7) . . . . ?
C44 C45 C49 F9 -136.0(7) . . . . ?
C46 C45 C49 F10C -131.3(6) . . . . ?
C44 C45 C49 F10C 49.0(7) . . . . ?
C46 C47 C50 F12B 54(2) . . . . ?
C48 C47 C50 F12B -125(2) . . . . ?
C46 C47 C50 F11B -173.5(18) . . . . ?
C48 C47 C50 F11B 7.9(19) . . . . ?
C46 C47 C50 F12 -31.2(5) . . . . ?
C48 C47 C50 F12 150.2(4) . . . . ?
C46 C47 C50 F11 88.9(4) . . . . ?
C48 C47 C50 F11 -89.7(4) . . . . ?
C46 C47 C50 F13 -152.4(4) . . . . ?
C48 C47 C50 F13 29.0(5) . . . . ?
C46 C47 C50 F13B -61.4(14) . . . . ?
C48 C47 C50 F13B 120.0(14) . . . . ?
C56 C51 C52 C53 -0.8(4) . . . . ?
B2 C51 C52 C53 -175.5(2) . . . . ?
C51 C52 C53 C54 0.5(4) . . . . ?
C51 C52 C53 C57 -180.0(2) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
C57 C53 C54 C55 -179.2(2) . . . . ?
C53 C54 C55 C56 -0.7(4) . . . . ?
C53 C54 C55 C58 178.4(2) . . . . ?
C54 C55 C56 C51 0.3(4) . . . . ?
C58 C55 C56 C51 -178.7(2) . . . . ?
C52 C51 C56 C55 0.4(3) . . . . ?
B2 C51 C56 C55 175.0(2) . . . . ?
C52 C53 C57 F15B -42.0(7) . . . . ?
C54 C53 C57 F15B 137.5(6) . . . . ?
C52 C53 C57 F14B 169.9(6) . . . . ?
C54 C53 C57 F14B -10.6(7) . . . . ?
C52 C53 C57 F15D -92.5(9) . . . . ?
C54 C53 C57 F15D 87.0(9) . . . . ?
C52 C53 C57 F14C 130.6(5) . . . . ?
C54 C53 C57 F14C -49.8(6) . . . . ?
C52 C53 C57 F16C -0.3(5) . . . . ?
C54 C53 C57 F16C 179.2(4) . . . . ?
C52 C53 C57 F14 -138.9(5) . . . . ?
C54 C53 C57 F14 40.6(6) . . . . ?
C52 C53 C57 F14D 145.1(7) . . . . ?
C54 C53 C57 F14D -35.4(7) . . . . ?
C52 C53 C57 F15 -18.1(6) . . . . ?
C54 C53 C57 F15 161.4(5) . . . . ?
C52 C53 C57 F16 103.8(6) . . . . ?
C54 C53 C57 F16 -76.7(6) . . . . ?
C52 C53 C57 F16D 35.5(7) . . . . ?
C54 C53 C57 F16D -145.0(7) . . . . ?
C52 C53 C57 F15C -117.6(4) . . . . ?
C54 C53 C57 F15C 61.9(4) . . . . ?
C54 C55 C58 F17 133.1(2) . . . . ?
C56 C55 C58 F17 -47.8(3) . . . . ?
C54 C55 C58 F18 11.6(4) . . . . ?
C56 C55 C58 F18 -169.3(2) . . . . ?
C54 C55 C58 F19 -108.1(3) . . . . ?
C56 C55 C58 F19 70.9(3) . . . . ?
C64 C59 C60 C61 2.9(3) . . . . ?
B2 C59 C60 C61 177.1(2) . . . . ?
C59 C60 C61 C62 -1.3(4) . . . . ?
C59 C60 C61 C65 -178.4(2) . . . . ?
C60 C61 C62 C63 -1.1(4) . . . . ?
C65 C61 C62 C63 176.0(2) . . . . ?
C61 C62 C63 C64 1.8(4) . . . . ?
C61 C62 C63 C66 -177.6(2) . . . . ?
C62 C63 C64 C59 -0.1(4) . . . . ?
C66 C63 C64 C59 179.3(2) . . . . ?
C60 C59 C64 C63 -2.2(3) . . . . ?
B2 C59 C64 C63 -176.8(2) . . . . ?
C62 C61 C65 F20 154.5(2) . . . . ?
C60 C61 C65 F20 -28.3(4) . . . . ?
C62 C61 C65 F22 33.5(4) . . . . ?
C60 C61 C65 F22 -149.4(2) . . . . ?
C62 C61 C65 F21 -84.7(3) . . . . ?
C60 C61 C65 F21 92.5(3) . . . . ?
C62 C63 C66 F24 -57.8(3) . . . . ?
C64 C63 C66 F24 122.8(3) . . . . ?
C62 C63 C66 F23 -177.5(2) . . . . ?
C64 C63 C66 F23 3.1(4) . . . . ?
C62 C63 C66 F25 61.4(3) . . . . ?
C64 C63 C66 F25 -118.0(3) . . . . ?
C60 C59 B2 C51 147.4(2) . . . . ?
C64 C59 B2 C51 -38.6(3) . . . . ?
C60 C59 B2 C43 30.8(3) . . . . ?
C64 C59 B2 C43 -155.2(2) . . . . ?
C60 C59 B2 C35 -90.1(3) . . . . ?
C64 C59 B2 C35 83.9(2) . . . . ?
C56 C51 B2 C59 148.9(2) . . . . ?
C52 C51 B2 C59 -36.9(3) . . . . ?
C56 C51 B2 C43 -88.1(3) . . . . ?
C52 C51 B2 C43 86.1(3) . . . . ?
C56 C51 B2 C35 32.6(3) . . . . ?
C52 C51 B2 C35 -153.2(2) . . . . ?
C48 C43 B2 C59 28.6(3) . . . . ?
C44 C43 B2 C59 -159.5(2) . . . . ?
C48 C43 B2 C51 -92.0(3) . . . . ?
C44 C43 B2 C51 79.9(3) . . . . ?
C48 C43 B2 C35 145.4(2) . . . . ?
C44 C43 B2 C35 -42.7(3) . . . . ?
C40 C35 B2 C59 88.6(3) . . . . ?
C36 C35 B2 C59 -83.2(3) . . . . ?
C40 C35 B2 C51 -151.0(2) . . . . ?
C36 C35 B2 C51 37.2(3) . . . . ?
C40 C35 B2 C43 -34.5(3) . . . . ?
C36 C35 B2 C43 153.7(2) . . . . ?
C1 N1 N2 C3 -0.9(4) . . . . ?
B1 N1 N2 C3 168.6(3) . . . . ?
C1 N1 N2 Y1 168.0(2) . . . . ?
B1 N1 N2 Y1 -22.6(4) . . . . ?
C9 N4 N5 C11 -1.0(3) . . . . ?
B1 N4 N5 C11 -176.6(3) . . . . ?
C9 N4 N5 Y1 159.86(19) . . . . ?
B1 N4 N5 Y1 -15.7(3) . . . . ?
C17 N7 N8 C19 0.3(3) . . . . ?
B1 N7 N8 C19 -171.3(3) . . . . ?
C17 N7 N8 Y1 167.16(19) . . . . ?
B1 N7 N8 Y1 -4.4(4) . . . . ?
N2 N1 C1 C2 -0.1(4) . . . . ?
B1 N1 C1 C2 -167.8(4) . . . . ?
N1 C1 C2 C3 1.0(4) . . . . ?
N1 N2 C3 C2 1.6(4) . . . . ?
Y1 N2 C3 C2 -167.9(2) . . . . ?
N1 N2 C3 C4 -176.4(2) . . . . ?
Y1 N2 C3 C4 14.1(4) . . . . ?
C1 C2 C3 N2 -1.6(4) . . . . ?
C1 C2 C3 C4 175.9(3) . . . . ?
C8 N3 C4 C5 -3.8(4) . . . . ?
Y1 N3 C4 C5 159.1(2) . . . . ?
C8 N3 C4 C3 176.1(2) . . . . ?
Y1 N3 C4 C3 -21.0(3) . . . . ?
N2 C3 C4 N3 5.7(4) . . . . ?
C2 C3 C4 N3 -171.6(3) . . . . ?
N2 C3 C4 C5 -174.4(3) . . . . ?
C2 C3 C4 C5 8.3(5) . . . . ?
N3 C4 C5 C6 3.4(4) . . . . ?
C3 C4 C5 C6 -176.5(3) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C8 -3.0(4) . . . . ?
C4 N3 C8 C7 0.6(4) . . . . ?
Y1 N3 C8 C7 -161.3(2) . . . . ?
C6 C7 C8 N3 2.8(4) . . . . ?
N5 N4 C9 C10 0.9(4) . . . . ?
B1 N4 C9 C10 175.9(3) . . . . ?
N4 C9 C10 C11 -0.4(4) . . . . ?
N4 N5 C11 C10 0.8(3) . . . . ?
Y1 N5 C11 C10 -161.26(19) . . . . ?
N4 N5 C11 C12 178.1(2) . . . . ?
Y1 N5 C11 C12 16.0(3) . . . . ?
C9 C10 C11 N5 -0.3(3) . . . . ?
C9 C10 C11 C12 -177.0(3) . . . . ?
C16 N6 C12 C13 -0.4(4) . . . . ?
Y1 N6 C12 C13 170.1(2) . . . . ?
C16 N6 C12 C11 -178.1(2) . . . . ?
Y1 N6 C12 C11 -7.6(3) . . . . ?
N5 C11 C12 N6 -4.7(4) . . . . ?
C10 C11 C12 N6 171.8(3) . . . . ?
N5 C11 C12 C13 177.7(3) . . . . ?
C10 C11 C12 C13 -5.8(5) . . . . ?
N6 C12 C13 C14 -1.3(4) . . . . ?
C11 C12 C13 C14 176.2(3) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C12 N6 C16 C15 1.8(4) . . . . ?
Y1 N6 C16 C15 -168.4(2) . . . . ?
C14 C15 C16 N6 -1.4(4) . . . . ?
N8 N7 C17 C18 0.4(3) . . . . ?
B1 N7 C17 C18 170.5(3) . . . . ?
N7 C17 C18 C19 -0.8(4) . . . . ?
N7 N8 C19 C18 -0.8(3) . . . . ?
Y1 N8 C19 C18 -168.72(18) . . . . ?
N7 N8 C19 C20 175.8(2) . . . . ?
Y1 N8 C19 C20 7.9(3) . . . . ?
C17 C18 C19 N8 1.0(3) . . . . ?
C17 C18 C19 C20 -175.1(3) . . . . ?
C24 N9 C20 C21 1.4(4) . . . . ?
Y1 N9 C20 C21 -167.46(19) . . . . ?
C24 N9 C20 C19 -178.0(2) . . . . ?
Y1 N9 C20 C19 13.1(3) . . . . ?
N8 C19 C20 N9 -13.8(3) . . . . ?
C18 C19 C20 N9 162.1(3) . . . . ?
N8 C19 C20 C21 166.8(2) . . . . ?
C18 C19 C20 C21 -17.3(4) . . . . ?
N9 C20 C21 C22 -1.4(4) . . . . ?
C19 C20 C21 C22 177.9(2) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C24 1.4(4) . . . . ?
C20 N9 C24 C23 0.1(4) . . . . ?
Y1 N9 C24 C23 168.56(19) . . . . ?
C22 C23 C24 N9 -1.5(4) . . . . ?
C29 N10 C25 C26 0.6(4) . . . . ?
Y1 N10 C25 C26 -171.3(2) . . . . ?
N10 C25 C26 C27 -0.1(5) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C26 C27 C28 C29 1.3(5) . . . . ?
C25 N10 C29 C28 -0.1(4) . . . . ?
Y1 N10 C29 C28 172.5(2) . . . . ?
C27 C28 C29 N10 -0.8(5) . . . . ?
C34 N11 C30 C31 0.6(4) . . . . ?
Y1 N11 C30 C31 -169.4(2) . . . . ?
N11 C30 C31 C32 0.3(5) . . . . ?
C30 C31 C32 C33 -0.9(5) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C30 N11 C34 C33 -0.9(4) . . . . ?
Y1 N11 C34 C33 169.7(2) . . . . ?
C32 C33 C34 N11 0.3(5) . . . . ?
C9 N4 B1 N7 -106.7(3) . . . . ?
N5 N4 B1 N7 67.8(3) . . . . ?
C9 N4 B1 N1 137.9(3) . . . . ?
N5 N4 B1 N1 -47.5(4) . . . . ?
C17 N7 B1 N4 135.2(3) . . . . ?
N8 N7 B1 N4 -55.5(3) . . . . ?
C17 N7 B1 N1 -107.4(3) . . . . ?
N8 N7 B1 N1 61.9(3) . . . . ?
N2 N1 B1 N4 68.8(4) . . . . ?
C1 N1 B1 N4 -124.5(4) . . . . ?
N2 N1 B1 N7 -48.3(4) . . . . ?
C1 N1 B1 N7 118.3(4) . . . . ?

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

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_NB155
_database_code_depnum_ccdc_archive 'CCDC 2239099'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 12 avril 2021                                            #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H41 B2 Dy F25 N11'
_chemical_formula_sum            'C66 H41 B2 Dy F25 N11'
_chemical_formula_weight         1647.22
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   17.8820(9)
_cell_length_b                   22.3642(8)
_cell_length_c                   16.6012(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.536(2)
_cell_angle_gamma                90
_cell_volume                     6636.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9402
_cell_measurement_theta_min      2.1962
_cell_measurement_theta_max      23.8015
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0510277
_diffrn_orient_matrix_UB_21      -0.0177500
_diffrn_orient_matrix_UB_31      -0.0266869
_diffrn_orient_matrix_UB_12      0.0138496
_diffrn_orient_matrix_UB_22      -0.0180558
_diffrn_orient_matrix_UB_32      0.0384908
_diffrn_orient_matrix_UB_13      -0.0229113
_diffrn_orient_matrix_UB_23      -0.0488772
_diffrn_orient_matrix_UB_33      -0.0146842


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

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3260
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.248
_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  0.706
_exptl_absorpt_correction_T_max  0.883

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

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.0747
_diffrn_reflns_av_r_equivalents  0.0484
_diffrn_reflns_number            44638
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.454
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             15034
_reflns_number_gt                10255
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 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)+(0.0329P)²+0.3635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15034
_refine_ls_number_parameters     1062
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.097

#------------------------------------------------------------------------------#
#               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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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
Dy1 Dy 0.26525(2) 0.33455(2) 0.22583(2) 0.02431(5) Uani 1 1 d . . . A 1
F1 F 0.31909(9) 0.27432(7) 0.30651(10) 0.0254(4) Uani 1 1 d . . . A 1
N1 N 0.27396(16) 0.44214(12) 0.19187(18) 0.0352(7) Uani 1 1 d . . . A 1
N2 N 0.22535(19) 0.47597(13) 0.1470(2) 0.0493(10) Uani 1 1 d . . . A 1
N3 N 0.38664(15) 0.39221(12) 0.27219(16) 0.0274(7) Uani 1 1 d . . . A 1
N4 N 0.11391(19) 0.40699(14) 0.1315(2) 0.0495(10) Uani 1 1 d . . . A 1
N5 N 0.13661(16) 0.37077(13) 0.1930(2) 0.0393(8) Uani 1 1 d . . . A 1
N6 N 0.15540(15) 0.28785(13) 0.30644(18) 0.0324(7) Uani 1 1 d . . . A 1
N7 N 0.22094(19) 0.40091(14) 0.0376(2) 0.0463(9) Uani 1 1 d . . . A 1
N8 N 0.25809(18) 0.35622(12) 0.07749(18) 0.0366(8) Uani 1 1 d . . . A 1
N9 N 0.36090(15) 0.27872(12) 0.13516(16) 0.0270(6) Uani 1 1 d . . . A 1
N10 N 0.20657(15) 0.24099(12) 0.15861(17) 0.0310(7) Uani 1 1 d . . . A 1
N11 N 0.24293(15) 0.39503(12) 0.35691(18) 0.0313(7) Uani 1 1 d . . . A 1
C1 C 0.2438(3) 0.53391(18) 0.1571(3) 0.0673(15) Uani 1 1 d . . . A 1
H1 H 0.218377 0.566728 0.132409 0.081 Uiso 1 1 calc R U . A 1
C2 C 0.3041(3) 0.53821(17) 0.2079(3) 0.0564(13) Uani 1 1 d . . . A 1
H2 H 0.328698 0.573683 0.225752 0.068 Uiso 1 1 calc R U . A 1
C3 C 0.3224(2) 0.47970(15) 0.2285(2) 0.0355(9) Uani 1 1 d . . . A 1
C4 C 0.38321(19) 0.45255(15) 0.2764(2) 0.0312(8) Uani 1 1 d . . . A 1
C5 C 0.4335(2) 0.48551(17) 0.3225(2) 0.0386(9) Uani 1 1 d . . . A 1
H5 H 0.428277 0.527656 0.326765 0.046 Uiso 1 1 calc R U . A 1
C6 C 0.4913(2) 0.45656(18) 0.3623(2) 0.0445(10) Uani 1 1 d . . . A 1
H6 H 0.526196 0.478583 0.394719 0.053 Uiso 1 1 calc R U . A 1
C7 C 0.4986(2) 0.39564(17) 0.3551(2) 0.0397(10) Uani 1 1 d . . . A 1
H7 H 0.539710 0.375078 0.379649 0.048 Uiso 1 1 calc R U . A 1
C8 C 0.44392(18) 0.36516(16) 0.3109(2) 0.0322(8) Uani 1 1 d . . . A 1
H8 H 0.447259 0.322829 0.307941 0.039 Uiso 1 1 calc R U . A 1
C9 C 0.0395(2) 0.4004(2) 0.1181(3) 0.0620(14) Uani 1 1 d . . . A 1
H9 H 0.010528 0.420698 0.077916 0.074 Uiso 1 1 calc R U . A 1
C10 C 0.0126(2) 0.3599(2) 0.1714(3) 0.0568(13) Uani 1 1 d . . . A 1
H10 H -0.037597 0.346833 0.176246 0.068 Uiso 1 1 calc R U . A 1
C11 C 0.07526(19) 0.34204(17) 0.2174(3) 0.0418(10) Uani 1 1 d . . . A 1
C12 C 0.08404(19) 0.29815(16) 0.2821(2) 0.0370(9) Uani 1 1 d . . . A 1
C13 C 0.0243(2) 0.26765(19) 0.3143(3) 0.0490(11) Uani 1 1 d . . . A 1
H13 H -0.025499 0.276688 0.296891 0.059 Uiso 1 1 calc R U . A 1
C14 C 0.0376(2) 0.2242(2) 0.3716(3) 0.0568(12) Uani 1 1 d . . . A 1
H14 H -0.002626 0.202266 0.393300 0.068 Uiso 1 1 calc R U . A 1
C15 C 0.1101(2) 0.21324(18) 0.3968(2) 0.0465(10) Uani 1 1 d . . . A 1
H15 H 0.121123 0.183445 0.436076 0.056 Uiso 1 1 calc R U . A 1
C16 C 0.1666(2) 0.24665(16) 0.3634(2) 0.0374(9) Uani 1 1 d . . . A 1
H16 H 0.216503 0.239768 0.382382 0.045 Uiso 1 1 calc R U . A 1
C17 C 0.2446(3) 0.4031(2) -0.0384(3) 0.0606(14) Uani 1 1 d . . . A 1
H17 H 0.227681 0.430831 -0.078163 0.073 Uiso 1 1 calc R U . A 1
C18 C 0.2968(3) 0.3594(2) -0.0500(3) 0.0569(12) Uani 1 1 d . . . A 1
H18 H 0.322477 0.350379 -0.097925 0.068 Uiso 1 1 calc R U . A 1
C19 C 0.3037(2) 0.33111(17) 0.0255(2) 0.0371(9) Uani 1 1 d . . . A 1
C20 C 0.35432(18) 0.28380(15) 0.0540(2) 0.0296(8) Uani 1 1 d . . . A 1
C21 C 0.3929(2) 0.24752(17) 0.0020(2) 0.0381(9) Uani 1 1 d . . . A 1
H21 H 0.386427 0.251820 -0.054671 0.046 Uiso 1 1 calc R U . A 1
C22 C 0.4409(2) 0.20503(17) 0.0340(2) 0.0418(10) Uani 1 1 d . . . A 1
H22 H 0.467887 0.179401 -0.000495 0.050 Uiso 1 1 calc R U . A 1
C23 C 0.44947(19) 0.20012(16) 0.1164(2) 0.0352(9) Uani 1 1 d . . . A 1
H23 H 0.483406 0.171929 0.139682 0.042 Uiso 1 1 calc R U . A 1
C24 C 0.40788(18) 0.23685(15) 0.1644(2) 0.0298(8) Uani 1 1 d . . . A 1
H24 H 0.412720 0.232282 0.221225 0.036 Uiso 1 1 calc R U . A 1
C25 C 0.22393(19) 0.18737(15) 0.1900(2) 0.0346(9) Uani 1 1 d . . . A 1
H25 H 0.262206 0.185495 0.230725 0.042 Uiso 1 1 calc R U . A 1
C26 C 0.1897(2) 0.13512(17) 0.1667(2) 0.0457(10) Uani 1 1 d . . . A 1
H26 H 0.203803 0.098129 0.190799 0.055 Uiso 1 1 calc R U . A 1
C27 C 0.1347(2) 0.1375(2) 0.1081(3) 0.0549(12) Uani 1 1 d . . . A 1
H27 H 0.109533 0.102067 0.091219 0.066 Uiso 1 1 calc R U . A 1
C28 C 0.1162(2) 0.19109(19) 0.0741(3) 0.0502(11) Uani 1 1 d . . . A 1
H28 H 0.078189 0.193471 0.033138 0.060 Uiso 1 1 calc R U . A 1
C29 C 0.1532(2) 0.24161(17) 0.1000(2) 0.0398(10) Uani 1 1 d . . . A 1
H29 H 0.140621 0.278712 0.075271 0.048 Uiso 1 1 calc R U . A 1
C30 C 0.2035(2) 0.44600(16) 0.3607(3) 0.0417(10) Uani 1 1 d . . . A 1
H30 H 0.174478 0.457972 0.314763 0.050 Uiso 1 1 calc R U . A 1
C31 C 0.2034(2) 0.48172(18) 0.4283(3) 0.0543(12) Uani 1 1 d . . . A 1
H31 H 0.175113 0.517668 0.428579 0.065 Uiso 1 1 calc R U . A 1
C32 C 0.2442(3) 0.4649(2) 0.4945(3) 0.0658(14) Uani 1 1 d . . . A 1
H32 H 0.245304 0.489157 0.541495 0.079 Uiso 1 1 calc R U . A 1
C33 C 0.2836(2) 0.4128(2) 0.4928(3) 0.0559(12) Uani 1 1 d . . . A 1
H33 H 0.312358 0.400117 0.538662 0.067 Uiso 1 1 calc R U . A 1
C34 C 0.2812(2) 0.37880(17) 0.4235(2) 0.0379(9) Uani 1 1 d . . . A 1
H34 H 0.307910 0.342106 0.423210 0.045 Uiso 1 1 calc R U . A 1
B1 B 0.1716(3) 0.4438(2) 0.0862(3) 0.0563(16) Uani 1 1 d . . . A 1
H1B H 0.144(2) 0.4733(17) 0.045(2) 0.068 Uiso 1 1 d . U . B 1
F2A F 0.8536(3) 0.12154(19) 0.1585(3) 0.0701(19) Uani 0.729(6) 1 d . U P C 1
F3A F 0.95663(19) 0.16560(16) 0.1782(3) 0.0676(14) Uani 0.729(6) 1 d . U P C 1
F4A F 0.8801(3) 0.1625(2) 0.2726(2) 0.0539(14) Uani 0.729(6) 1 d . U P C 1
F2B F 0.8135(6) 0.1363(4) 0.2302(7) 0.066(4) Uani 0.271(6) 1 d . U P C 2
F3B F 0.8952(8) 0.1305(6) 0.1455(8) 0.056(4) Uani 0.271(6) 1 d . U P C 2
F4B F 0.9190(7) 0.1707(6) 0.2532(9) 0.066(4) Uani 0.271(6) 1 d . U P C 2
F5 F 0.88010(12) 0.35370(10) -0.04300(13) 0.0474(6) Uani 1 1 d . . . . .
F6 F 0.76611(12) 0.32926(10) -0.06528(12) 0.0492(6) Uani 1 1 d . . . . .
F7 F 0.85288(13) 0.26407(9) -0.07854(12) 0.0484(6) Uani 1 1 d . . . . .
F8 F 0.65726(14) 0.60268(9) 0.22715(15) 0.0604(7) Uani 1 1 d . . . . .
F9 F 0.53883(14) 0.59169(10) 0.23084(17) 0.0740(9) Uani 1 1 d . . . . .
F10 F 0.60844(13) 0.56586(9) 0.33052(13) 0.0472(6) Uani 1 1 d . . . . .
F11 F 0.44447(11) 0.41400(11) 0.08732(15) 0.0624(7) Uani 1 1 d . . . . .
F12 F 0.52307(13) 0.42884(10) -0.00497(13) 0.0515(6) Uani 1 1 d . . . . .
F13 F 0.52019(12) 0.34426(9) 0.05438(13) 0.0482(6) Uani 1 1 d . . . . .
F14 F 0.59969(14) 0.15117(9) 0.38840(16) 0.0602(7) Uani 1 1 d . . . . .
F15 F 0.50657(12) 0.20642(10) 0.35745(16) 0.0614(7) Uani 1 1 d . . . . .
F16 F 0.58492(14) 0.18211(10) 0.26857(14) 0.0608(7) Uani 1 1 d . . . . .
F17 F 0.60177(13) 0.38500(11) 0.55574(14) 0.0635(7) Uani 1 1 d . . . . .
F18 F 0.72097(13) 0.38232(11) 0.56741(13) 0.0626(7) Uani 1 1 d . . . . .
F19 F 0.65556(15) 0.30797(11) 0.60352(13) 0.0635(7) Uani 1 1 d . . . . .
F20A F 0.9285(3) 0.5202(2) 0.1190(3) 0.0518(12) Uani 0.808(10) 1 d . U P D 1
F21A F 1.0192(2) 0.5379(2) 0.2007(2) 0.0614(16) Uani 0.808(10) 1 d . U P D 1
F22A F 0.9169(4) 0.58486(17) 0.2117(4) 0.086(2) Uani 0.808(10) 1 d . U P D 1
F20B F 0.8802(9) 0.5725(8) 0.1792(11) 0.055(5) Uani 0.192(10) 1 d . U P D 2
F21B F 0.9586(14) 0.5180(11) 0.1300(17) 0.068(7) Uani 0.192(10) 1 d . U P D 2
F22B F 0.9862(12) 0.5707(8) 0.2320(11) 0.064(6) Uani 0.192(10) 1 d . U P D 2
F23A F 0.9645(5) 0.3504(4) 0.4662(5) 0.032(2) Uani 0.672(12) 1 d . U P E 1
F24A F 0.9536(5) 0.4416(4) 0.5093(4) 0.0475(19) Uani 0.672(12) 1 d . U P E 1
F25A F 1.0479(3) 0.4162(5) 0.4402(4) 0.0382(19) Uani 0.672(12) 1 d . U P E 1
F23B F 0.9829(18) 0.3474(19) 0.449(2) 0.048(10) Uani 0.151(11) 1 d . U P E 2
F24B F 0.9324(13) 0.4229(11) 0.5128(16) 0.033(6) Uani 0.151(11) 1 d . U P E 2
F25B F 1.0373(14) 0.4396(11) 0.4560(16) 0.030(6) Uani 0.151(11) 1 d . U P E 2
F23C F 0.9525(15) 0.3621(12) 0.4848(16) 0.027(6) Uani 0.177(11) 1 d . U P E 3
F24C F 0.9827(14) 0.4512(12) 0.4972(16) 0.054(7) Uani 0.177(11) 1 d . U P E 3
F25C F 1.0531(11) 0.3905(10) 0.4233(12) 0.032(5) Uani 0.177(11) 1 d . U P E 3
C35 C 0.78284(15) 0.32035(13) 0.18848(19) 0.0208(7) Uani 1 1 d . . . . .
C36 C 0.81425(16) 0.26591(14) 0.21472(19) 0.0222(7) Uani 1 1 d . . . . .
H36 H 0.812105 0.255943 0.270240 0.027 Uiso 1 1 calc R U . . .
C37 C 0.84790(18) 0.22647(14) 0.1637(2) 0.0246(7) Uani 1 1 d . . . . .
C38 C 0.85346(17) 0.23922(14) 0.0821(2) 0.0276(8) Uani 1 1 d . . . . .
H38 H 0.876690 0.211976 0.046672 0.033 Uiso 1 1 calc R U . . .
C39 C 0.82412(17) 0.29285(14) 0.05400(19) 0.0225(7) Uani 1 1 d . . . . .
C40 C 0.78963(16) 0.33218(14) 0.10621(19) 0.0227(7) Uani 1 1 d . . . . .
H40 H 0.769862 0.368571 0.085176 0.027 Uiso 1 1 calc R U . . .
C41 C 0.8802(2) 0.16806(17) 0.1945(2) 0.0408(10) Uani 1 1 d . . . . .
C42 C 0.83089(19) 0.30922(16) -0.0323(2) 0.0314(8) Uani 1 1 d . . . . .
C43 C 0.68374(16) 0.41185(13) 0.21231(18) 0.0199(7) Uani 1 1 d . . . . .
C44 C 0.67196(17) 0.46945(14) 0.24127(19) 0.0233(7) Uani 1 1 d . . . . .
H44 H 0.706239 0.485224 0.280472 0.028 Uiso 1 1 calc R U . . .
C45 C 0.61176(17) 0.50502(14) 0.2150(2) 0.0240(7) Uani 1 1 d . . . . .
C46 C 0.56086(18) 0.48375(14) 0.15757(19) 0.0261(8) Uani 1 1 d . . . . .
H46 H 0.520400 0.507907 0.138580 0.031 Uiso 1 1 calc R U . . .
C47 C 0.57060(17) 0.42621(14) 0.12854(19) 0.0235(7) Uani 1 1 d . . . . .
C48 C 0.62999(16) 0.39135(14) 0.15517(19) 0.0228(7) Uani 1 1 d . . . . .
H48 H 0.634795 0.352062 0.134172 0.027 Uiso 1 1 calc R U . . .
C49 C 0.6036(2) 0.56576(15) 0.2494(2) 0.0335(9) Uani 1 1 d . . . . .
C50 C 0.51498(19) 0.40332(16) 0.0662(2) 0.0332(9) Uani 1 1 d . . . . .
C51 C 0.70727(15) 0.33440(13) 0.32488(19) 0.0197(6) Uani 1 1 d . . . . .
C52 C 0.66429(16) 0.28278(13) 0.30821(19) 0.0210(7) Uani 1 1 d . . . . .
H52 H 0.662888 0.267615 0.254737 0.025 Uiso 1 1 calc R U . . .
C53 C 0.62415(17) 0.25322(14) 0.3659(2) 0.0236(7) Uani 1 1 d . . . . .
C54 C 0.62454(17) 0.27342(14) 0.4449(2) 0.0264(8) Uani 1 1 d . . . . .
H54 H 0.598202 0.252494 0.485070 0.032 Uiso 1 1 calc R U . . .
C55 C 0.66436(16) 0.32494(14) 0.46370(19) 0.0233(7) Uani 1 1 d . . . . .
C56 C 0.70392(16) 0.35491(13) 0.40479(19) 0.0207(7) Uani 1 1 d . . . . .
H56 H 0.729671 0.390651 0.419210 0.025 Uiso 1 1 calc R U . . .
C57 C 0.57930(19) 0.19813(16) 0.3451(2) 0.0329(8) Uani 1 1 d . . . . .
C58 C 0.6613(2) 0.34993(17) 0.5469(2) 0.0358(9) Uani 1 1 d . . . . .
C59 C 0.82255(16) 0.40820(13) 0.28130(19) 0.0214(7) Uani 1 1 d . . . . .
C60 C 0.85010(17) 0.45456(14) 0.2340(2) 0.0250(7) Uani 1 1 d . . . . .
H60 H 0.822169 0.465969 0.187043 0.030 Uiso 1 1 calc R U . . .
C61 C 0.91602(18) 0.48466(14) 0.2523(2) 0.0280(8) Uani 1 1 d . . . . .
C62 C 0.95767(18) 0.47053(14) 0.3216(2) 0.0300(8) Uani 1 1 d . . . . .
H62 H 1.002224 0.491678 0.335589 0.036 Uiso 1 1 calc R U . . .
C63 C 0.93216(17) 0.42473(14) 0.3694(2) 0.0252(8) Uani 1 1 d . . . . .
C64 C 0.86695(16) 0.39370(13) 0.34933(19) 0.0221(7) Uani 1 1 d . . . . .
H64 H 0.852003 0.361627 0.382787 0.026 Uiso 1 1 calc R U . . .
C65 C 0.9436(2) 0.53270(18) 0.1976(3) 0.0417(10) Uani 1 1 d . . . . .
C66 C 0.9750(2) 0.40823(17) 0.4451(2) 0.0359(9) Uani 1 1 d . . . . .
B2 B 0.74880(19) 0.36863(16) 0.2521(2) 0.0208(8) 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
Dy1 F1 2.1133(16) . ?
Dy1 N1 2.477(3) . ?
Dy1 N5 2.485(3) . ?
Dy1 N8 2.510(3) . ?
Dy1 N10 2.581(3) . ?
Dy1 N11 2.602(3) . ?
Dy1 N3 2.623(3) . ?
Dy1 N6 2.623(3) . ?
Dy1 N9 2.625(3) . ?
N1 C3 1.341(4) . ?
N1 N2 1.360(4) . ?
N2 C1 1.346(5) . ?
N2 B1 1.552(6) . ?
N3 C8 1.339(4) . ?
N3 C4 1.353(4) . ?
N4 C9 1.351(5) . ?
N4 N5 1.357(4) . ?
N4 B1 1.532(7) . ?
N5 C11 1.344(5) . ?
N6 C16 1.332(4) . ?
N6 C12 1.348(4) . ?
N7 C17 1.342(5) . ?
N7 N8 1.362(4) . ?
N7 B1 1.544(6) . ?
N8 C19 1.328(5) . ?
N9 C24 1.340(4) . ?
N9 C20 1.354(4) . ?
N10 C25 1.341(4) . ?
N10 C29 1.345(4) . ?
N11 C34 1.335(4) . ?
N11 C30 1.342(4) . ?
C1 C2 1.356(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.461(5) . ?
C4 C5 1.380(5) . ?
C5 C6 1.374(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.361(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.460(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.375(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.368(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.463(5) . ?
C20 C21 1.382(5) . ?
C21 C22 1.377(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.370(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.362(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.355(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.362(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
B1 H1B 1.06(4) . ?
F2A C41 1.285(6) . ?
F3A C41 1.402(5) . ?
F4A C41 1.302(5) . ?
F2B C41 1.522(10) . ?
F3B C41 1.204(12) . ?
F4B C41 1.182(12) . ?
F5 C42 1.343(4) . ?
F6 C42 1.345(4) . ?
F7 C42 1.334(4) . ?
F8 C49 1.326(4) . ?
F9 C49 1.324(4) . ?
F10 C49 1.347(4) . ?
F11 C50 1.339(4) . ?
F12 C50 1.324(4) . ?
F13 C50 1.339(4) . ?
F14 C57 1.318(4) . ?
F15 C57 1.335(4) . ?
F16 C57 1.327(4) . ?
F17 C58 1.334(4) . ?
F18 C58 1.326(4) . ?
F19 C58 1.334(4) . ?
F20A C65 1.355(6) . ?
F21A C65 1.355(5) . ?
F22A C65 1.285(5) . ?
F20B C65 1.468(16) . ?
F21B C65 1.21(3) . ?
F22B C65 1.268(14) . ?
F23A C66 1.354(10) . ?
F24A C66 1.364(8) . ?
F25A C66 1.321(6) . ?
F23B C66 1.37(4) . ?
F24B C66 1.41(3) . ?
F25B C66 1.33(2) . ?
F23C C66 1.29(3) . ?
F24C C66 1.30(3) . ?
F25C C66 1.51(2) . ?
C35 C40 1.400(4) . ?
C35 C36 1.405(4) . ?
C35 B2 1.639(5) . ?
C36 C37 1.373(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(4) . ?
C37 C41 1.512(5) . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(4) . ?
C39 C42 1.487(5) . ?
C40 H40 0.9500 . ?
C43 C44 1.393(4) . ?
C43 C48 1.409(4) . ?
C43 B2 1.638(4) . ?
C44 C45 1.399(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(4) . ?
C45 C49 1.482(5) . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(4) . ?
C47 C50 1.505(4) . ?
C48 H48 0.9500 . ?
C51 C56 1.406(4) . ?
C51 C52 1.410(4) . ?
C51 B2 1.626(5) . ?
C52 C53 1.381(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(4) . ?
C53 C57 1.505(4) . ?
C54 C55 1.386(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(4) . ?
C55 C58 1.492(5) . ?
C56 H56 0.9500 . ?
C59 C60 1.398(4) . ?
C59 C64 1.401(4) . ?
C59 B2 1.650(4) . ?
C60 C61 1.384(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.390(4) . ?
C61 C65 1.499(5) . ?
C62 C63 1.381(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(4) . ?
C63 C66 1.500(5) . ?
C64 H64 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Dy1 N1 137.14(8) . . ?
F1 Dy1 N5 138.60(9) . . ?
N1 Dy1 N5 72.36(10) . . ?
F1 Dy1 N8 139.05(9) . . ?
N1 Dy1 N8 65.85(9) . . ?
N5 Dy1 N8 72.49(11) . . ?
F1 Dy1 N10 86.01(8) . . ?
N1 Dy1 N10 135.75(9) . . ?
N5 Dy1 N10 78.82(9) . . ?
N8 Dy1 N10 73.91(9) . . ?
F1 Dy1 N11 83.04(8) . . ?
N1 Dy1 N11 72.39(10) . . ?
N5 Dy1 N11 81.51(9) . . ?
N8 Dy1 N11 135.66(9) . . ?
N10 Dy1 N11 135.51(9) . . ?
F1 Dy1 N3 76.58(7) . . ?
N1 Dy1 N3 62.13(9) . . ?
N5 Dy1 N3 131.15(9) . . ?
N8 Dy1 N3 102.29(9) . . ?
N10 Dy1 N3 148.13(9) . . ?
N11 Dy1 N3 69.10(8) . . ?
F1 Dy1 N6 75.97(8) . . ?
N1 Dy1 N6 123.74(9) . . ?
N5 Dy1 N6 62.64(10) . . ?
N8 Dy1 N6 123.94(9) . . ?
N10 Dy1 N6 66.20(9) . . ?
N11 Dy1 N6 69.31(8) . . ?
N3 Dy1 N6 132.17(8) . . ?
F1 Dy1 N9 76.55(8) . . ?
N1 Dy1 N9 106.59(9) . . ?
N5 Dy1 N9 129.99(9) . . ?
N8 Dy1 N9 63.00(9) . . ?
N10 Dy1 N9 68.28(8) . . ?
N11 Dy1 N9 147.55(8) . . ?
N3 Dy1 N9 81.67(8) . . ?
N6 Dy1 N9 127.71(8) . . ?
C3 N1 N2 107.2(3) . . ?
C3 N1 Dy1 123.3(2) . . ?
N2 N1 Dy1 128.5(2) . . ?
C1 N2 N1 108.4(3) . . ?
C1 N2 B1 132.3(3) . . ?
N1 N2 B1 118.3(3) . . ?
C8 N3 C4 117.5(3) . . ?
C8 N3 Dy1 122.4(2) . . ?
C4 N3 Dy1 117.9(2) . . ?
C9 N4 N5 109.3(4) . . ?
C9 N4 B1 130.7(4) . . ?
N5 N4 B1 119.9(3) . . ?
C11 N5 N4 106.4(3) . . ?
C11 N5 Dy1 122.4(2) . . ?
N4 N5 Dy1 128.0(3) . . ?
C16 N6 C12 117.0(3) . . ?
C16 N6 Dy1 122.5(2) . . ?
C12 N6 Dy1 119.7(2) . . ?
C17 N7 N8 108.7(4) . . ?
C17 N7 B1 131.9(4) . . ?
N8 N7 B1 118.6(3) . . ?
C19 N8 N7 107.1(3) . . ?
C19 N8 Dy1 122.7(2) . . ?
N7 N8 Dy1 129.1(3) . . ?
C24 N9 C20 117.1(3) . . ?
C24 N9 Dy1 122.4(2) . . ?
C20 N9 Dy1 119.3(2) . . ?
C25 N10 C29 116.3(3) . . ?
C25 N10 Dy1 118.0(2) . . ?
C29 N10 Dy1 125.2(2) . . ?
C34 N11 C30 116.7(3) . . ?
C34 N11 Dy1 117.7(2) . . ?
C30 N11 Dy1 125.0(3) . . ?
N2 C1 C2 109.5(3) . . ?
N2 C1 H1 125.2 . . ?
C2 C1 H1 125.2 . . ?
C1 C2 C3 105.3(3) . . ?
C1 C2 H2 127.3 . . ?
C3 C2 H2 127.3 . . ?
N1 C3 C2 109.5(3) . . ?
N1 C3 C4 116.7(3) . . ?
C2 C3 C4 133.8(3) . . ?
N3 C4 C5 122.1(3) . . ?
N3 C4 C3 114.9(3) . . ?
C5 C4 C3 123.0(3) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 117.9(4) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
N3 C8 C7 123.5(4) . . ?
N3 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N4 C9 C10 109.3(4) . . ?
N4 C9 H9 125.4 . . ?
C10 C9 H9 125.4 . . ?
C9 C10 C11 104.7(4) . . ?
C9 C10 H10 127.7 . . ?
C11 C10 H10 127.7 . . ?
N5 C11 C10 110.3(4) . . ?
N5 C11 C12 118.1(3) . . ?
C10 C11 C12 131.6(4) . . ?
N6 C12 C13 122.3(4) . . ?
N6 C12 C11 114.7(3) . . ?
C13 C12 C11 123.0(3) . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 118.4(4) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
N6 C16 C15 124.0(4) . . ?
N6 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
N7 C17 C18 109.9(4) . . ?
N7 C17 H17 125.0 . . ?
C18 C17 H17 125.0 . . ?
C17 C18 C19 103.8(4) . . ?
C17 C18 H18 128.1 . . ?
C19 C18 H18 128.1 . . ?
N8 C19 C18 110.4(4) . . ?
N8 C19 C20 118.8(3) . . ?
C18 C19 C20 130.7(4) . . ?
N9 C20 C21 122.7(3) . . ?
N9 C20 C19 114.8(3) . . ?
C21 C20 C19 122.5(3) . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N9 C24 C23 123.4(3) . . ?
N9 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N10 C25 C26 123.8(3) . . ?
N10 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 118.4(4) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N10 C29 C28 123.0(4) . . ?
N10 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
N11 C30 C31 122.9(4) . . ?
N11 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 119.2(4) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N11 C34 C33 123.1(4) . . ?
N11 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
N4 B1 N7 108.9(3) . . ?
N4 B1 N2 110.1(4) . . ?
N7 B1 N2 106.0(4) . . ?
N4 B1 H1B 110(2) . . ?
N7 B1 H1B 108(2) . . ?
N2 B1 H1B 114(2) . . ?
C40 C35 C36 115.0(3) . . ?
C40 C35 B2 123.2(3) . . ?
C36 C35 B2 121.5(3) . . ?
C37 C36 C35 122.9(3) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 C41 121.0(3) . . ?
C38 C37 C41 118.1(3) . . ?
C39 C38 C37 118.0(3) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 C42 119.9(3) . . ?
C40 C39 C42 119.6(3) . . ?
C39 C40 C35 122.7(3) . . ?
C39 C40 H40 118.7 . . ?
C35 C40 H40 118.7 . . ?
F4B C41 F3B 117.0(10) . . ?
F2A C41 F4A 112.0(5) . . ?
F2A C41 F3A 103.2(4) . . ?
F4A C41 F3A 102.5(4) . . ?
F4B C41 C37 116.5(7) . . ?
F3B C41 C37 117.6(7) . . ?
F2A C41 C37 114.1(3) . . ?
F4A C41 C37 114.2(4) . . ?
F3A C41 C37 109.5(3) . . ?
F4B C41 F2B 98.7(9) . . ?
F3B C41 F2B 97.4(8) . . ?
C37 C41 F2B 103.8(4) . . ?
F7 C42 F5 106.3(3) . . ?
F7 C42 F6 106.4(3) . . ?
F5 C42 F6 105.1(3) . . ?
F7 C42 C39 113.6(3) . . ?
F5 C42 C39 112.4(3) . . ?
F6 C42 C39 112.5(3) . . ?
C44 C43 C48 115.3(3) . . ?
C44 C43 B2 121.2(3) . . ?
C48 C43 B2 123.0(3) . . ?
C43 C44 C45 122.7(3) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 C49 120.7(3) . . ?
C44 C45 C49 119.0(3) . . ?
C45 C46 C47 118.1(3) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C48 C47 C46 121.0(3) . . ?
C48 C47 C50 121.1(3) . . ?
C46 C47 C50 117.9(3) . . ?
C47 C48 C43 122.5(3) . . ?
C47 C48 H48 118.8 . . ?
C43 C48 H48 118.8 . . ?
F9 C49 F8 107.3(3) . . ?
F9 C49 F10 105.3(3) . . ?
F8 C49 F10 104.4(3) . . ?
F9 C49 C45 114.0(3) . . ?
F8 C49 C45 112.6(3) . . ?
F10 C49 C45 112.4(3) . . ?
F12 C50 F13 106.5(3) . . ?
F12 C50 F11 106.4(3) . . ?
F13 C50 F11 106.5(3) . . ?
F12 C50 C47 112.4(3) . . ?
F13 C50 C47 112.9(3) . . ?
F11 C50 C47 111.7(3) . . ?
C56 C51 C52 114.5(3) . . ?
C56 C51 B2 125.4(3) . . ?
C52 C51 B2 119.8(3) . . ?
C53 C52 C51 123.1(3) . . ?
C53 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C52 C53 C54 120.7(3) . . ?
C52 C53 C57 121.1(3) . . ?
C54 C53 C57 118.2(3) . . ?
C55 C54 C53 118.3(3) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
C54 C55 C56 120.6(3) . . ?
C54 C55 C58 119.2(3) . . ?
C56 C55 C58 120.1(3) . . ?
C55 C56 C51 122.7(3) . . ?
C55 C56 H56 118.6 . . ?
C51 C56 H56 118.6 . . ?
F14 C57 F16 106.2(3) . . ?
F14 C57 F15 106.5(3) . . ?
F16 C57 F15 106.5(3) . . ?
F14 C57 C53 112.9(3) . . ?
F16 C57 C53 112.8(3) . . ?
F15 C57 C53 111.5(3) . . ?
F18 C58 F17 106.8(3) . . ?
F18 C58 F19 106.3(3) . . ?
F17 C58 F19 105.0(3) . . ?
F18 C58 C55 113.2(3) . . ?
F17 C58 C55 111.8(3) . . ?
F19 C58 C55 113.2(3) . . ?
C60 C59 C64 115.1(3) . . ?
C60 C59 B2 121.6(3) . . ?
C64 C59 B2 122.9(3) . . ?
C61 C60 C59 123.3(3) . . ?
C61 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C60 C61 C62 120.3(3) . . ?
C60 C61 C65 120.6(3) . . ?
C62 C61 C65 119.1(3) . . ?
C63 C62 C61 117.8(3) . . ?
C63 C62 H62 121.1 . . ?
C61 C62 H62 121.1 . . ?
C62 C63 C64 121.3(3) . . ?
C62 C63 C66 119.7(3) . . ?
C64 C63 C66 119.0(3) . . ?
C63 C64 C59 122.1(3) . . ?
C63 C64 H64 118.9 . . ?
C59 C64 H64 118.9 . . ?
F21B C65 F22B 117.2(14) . . ?
F22A C65 F20A 107.3(4) . . ?
F22A C65 F21A 106.9(4) . . ?
F20A C65 F21A 103.2(4) . . ?
F21B C65 F20B 99.3(13) . . ?
F22B C65 F20B 98.0(11) . . ?
F21B C65 C61 117.0(12) . . ?
F22B C65 C61 114.3(8) . . ?
F22A C65 C61 114.2(4) . . ?
F20A C65 C61 112.0(3) . . ?
F21A C65 C61 112.5(3) . . ?
F20B C65 C61 107.2(7) . . ?
F23C C66 F24C 106.3(15) . . ?
F25A C66 F23A 106.8(5) . . ?
F25A C66 F24A 105.8(4) . . ?
F23A C66 F24A 106.1(5) . . ?
F25B C66 F23B 115.7(16) . . ?
F25B C66 F24B 103.8(13) . . ?
F23B C66 F24B 104.3(16) . . ?
F23C C66 C63 117.6(12) . . ?
F24C C66 C63 114.7(11) . . ?
F25A C66 C63 113.4(4) . . ?
F25B C66 C63 113.1(11) . . ?
F23A C66 C63 112.3(4) . . ?
F24A C66 C63 111.9(4) . . ?
F23B C66 C63 109.7(15) . . ?
F24B C66 C63 109.6(10) . . ?
F23C C66 F25C 102.5(14) . . ?
F24C C66 F25C 105.8(11) . . ?
C63 C66 F25C 108.6(8) . . ?
C51 B2 C43 104.1(2) . . ?
C51 B2 C35 110.7(3) . . ?
C43 B2 C35 113.6(3) . . ?
C51 B2 C59 114.3(3) . . ?
C43 B2 C59 110.8(3) . . ?
C35 B2 C59 103.6(2) . . ?

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
C3 N1 N2 C1 -0.8(5) . . . . ?
Dy1 N1 N2 C1 167.9(3) . . . . ?
C3 N1 N2 B1 169.3(4) . . . . ?
Dy1 N1 N2 B1 -22.0(5) . . . . ?
C9 N4 N5 C11 -0.2(4) . . . . ?
B1 N4 N5 C11 -176.4(4) . . . . ?
C9 N4 N5 Dy1 159.8(3) . . . . ?
B1 N4 N5 Dy1 -16.3(5) . . . . ?
C17 N7 N8 C19 -0.5(4) . . . . ?
B1 N7 N8 C19 -171.8(3) . . . . ?
C17 N7 N8 Dy1 167.4(3) . . . . ?
B1 N7 N8 Dy1 -3.9(5) . . . . ?
N1 N2 C1 C2 0.3(6) . . . . ?
B1 N2 C1 C2 -167.9(5) . . . . ?
N2 C1 C2 C3 0.3(6) . . . . ?
N2 N1 C3 C2 1.0(5) . . . . ?
Dy1 N1 C3 C2 -168.4(3) . . . . ?
N2 N1 C3 C4 -176.2(3) . . . . ?
Dy1 N1 C3 C4 14.4(5) . . . . ?
C1 C2 C3 N1 -0.8(5) . . . . ?
C1 C2 C3 C4 175.7(4) . . . . ?
C8 N3 C4 C5 -4.0(5) . . . . ?
Dy1 N3 C4 C5 159.1(3) . . . . ?
C8 N3 C4 C3 176.0(3) . . . . ?
Dy1 N3 C4 C3 -20.9(4) . . . . ?
N1 C3 C4 N3 5.4(5) . . . . ?
C2 C3 C4 N3 -170.9(5) . . . . ?
N1 C3 C4 C5 -174.6(4) . . . . ?
C2 C3 C4 C5 9.1(7) . . . . ?
N3 C4 C5 C6 3.4(6) . . . . ?
C3 C4 C5 C6 -176.6(4) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C5 C6 C7 C8 -3.6(6) . . . . ?
C4 N3 C8 C7 0.7(5) . . . . ?
Dy1 N3 C8 C7 -161.6(3) . . . . ?
C6 C7 C8 N3 3.1(6) . . . . ?
N5 N4 C9 C10 0.5(5) . . . . ?
B1 N4 C9 C10 176.1(4) . . . . ?
N4 C9 C10 C11 -0.5(5) . . . . ?
N4 N5 C11 C10 -0.1(4) . . . . ?
Dy1 N5 C11 C10 -161.5(3) . . . . ?
N4 N5 C11 C12 178.0(3) . . . . ?
Dy1 N5 C11 C12 16.5(5) . . . . ?
C9 C10 C11 N5 0.4(5) . . . . ?
C9 C10 C11 C12 -177.4(4) . . . . ?
C16 N6 C12 C13 0.0(5) . . . . ?
Dy1 N6 C12 C13 169.9(3) . . . . ?
C16 N6 C12 C11 -177.8(3) . . . . ?
Dy1 N6 C12 C11 -7.8(4) . . . . ?
N5 C11 C12 N6 -4.9(5) . . . . ?
C10 C11 C12 N6 172.7(4) . . . . ?
N5 C11 C12 C13 177.3(4) . . . . ?
C10 C11 C12 C13 -5.1(6) . . . . ?
N6 C12 C13 C14 -1.7(6) . . . . ?
C11 C12 C13 C14 175.9(4) . . . . ?
C12 C13 C14 C15 1.5(6) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C12 N6 C16 C15 1.9(5) . . . . ?
Dy1 N6 C16 C15 -167.7(3) . . . . ?
C14 C15 C16 N6 -2.0(6) . . . . ?
N8 N7 C17 C18 0.9(5) . . . . ?
B1 N7 C17 C18 170.6(4) . . . . ?
N7 C17 C18 C19 -0.8(5) . . . . ?
N7 N8 C19 C18 0.0(4) . . . . ?
Dy1 N8 C19 C18 -168.8(2) . . . . ?
N7 N8 C19 C20 176.2(3) . . . . ?
Dy1 N8 C19 C20 7.3(4) . . . . ?
C17 C18 C19 N8 0.5(5) . . . . ?
C17 C18 C19 C20 -175.1(4) . . . . ?
C24 N9 C20 C21 0.8(5) . . . . ?
Dy1 N9 C20 C21 -167.6(2) . . . . ?
C24 N9 C20 C19 -178.6(3) . . . . ?
Dy1 N9 C20 C19 13.0(4) . . . . ?
N8 C19 C20 N9 -13.4(5) . . . . ?
C18 C19 C20 N9 161.9(4) . . . . ?
N8 C19 C20 C21 167.2(3) . . . . ?
C18 C19 C20 C21 -17.5(6) . . . . ?
N9 C20 C21 C22 -1.0(5) . . . . ?
C19 C20 C21 C22 178.4(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C20 N9 C24 C23 0.8(5) . . . . ?
Dy1 N9 C24 C23 168.8(2) . . . . ?
C22 C23 C24 N9 -2.2(5) . . . . ?
C29 N10 C25 C26 -1.4(6) . . . . ?
Dy1 N10 C25 C26 171.4(3) . . . . ?
N10 C25 C26 C27 0.1(6) . . . . ?
C25 C26 C27 C28 0.7(7) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C25 N10 C29 C28 1.9(6) . . . . ?
Dy1 N10 C29 C28 -170.4(3) . . . . ?
C27 C28 C29 N10 -1.1(7) . . . . ?
C34 N11 C30 C31 2.1(5) . . . . ?
Dy1 N11 C30 C31 -168.9(3) . . . . ?
N11 C30 C31 C32 -0.5(6) . . . . ?
C30 C31 C32 C33 -0.7(7) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C30 N11 C34 C33 -2.5(5) . . . . ?
Dy1 N11 C34 C33 169.1(3) . . . . ?
C32 C33 C34 N11 1.3(6) . . . . ?
C9 N4 B1 N7 -106.9(5) . . . . ?
N5 N4 B1 N7 68.3(4) . . . . ?
C9 N4 B1 N2 137.3(4) . . . . ?
N5 N4 B1 N2 -47.4(5) . . . . ?
C17 N7 B1 N4 135.0(4) . . . . ?
N8 N7 B1 N4 -56.2(4) . . . . ?
C17 N7 B1 N2 -106.6(5) . . . . ?
N8 N7 B1 N2 62.2(5) . . . . ?
C1 N2 B1 N4 -124.1(5) . . . . ?
N1 N2 B1 N4 68.6(5) . . . . ?
C1 N2 B1 N7 118.2(5) . . . . ?
N1 N2 B1 N7 -49.0(5) . . . . ?
C40 C35 C36 C37 -1.2(4) . . . . ?
B2 C35 C36 C37 -175.3(3) . . . . ?
C35 C36 C37 C38 0.9(5) . . . . ?
C35 C36 C37 C41 -179.3(3) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C41 C37 C38 C39 -179.8(3) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C37 C38 C39 C42 178.1(3) . . . . ?
C38 C39 C40 C35 0.2(5) . . . . ?
C42 C39 C40 C35 -178.5(3) . . . . ?
C36 C35 C40 C39 0.6(4) . . . . ?
B2 C35 C40 C39 174.6(3) . . . . ?
C36 C37 C41 F4B -48.0(11) . . . . ?
C38 C37 C41 F4B 131.8(10) . . . . ?
C36 C37 C41 F3B 165.5(8) . . . . ?
C38 C37 C41 F3B -14.7(9) . . . . ?
C36 C37 C41 F2A 123.7(5) . . . . ?
C38 C37 C41 F2A -56.5(6) . . . . ?
C36 C37 C41 F4A -7.0(6) . . . . ?
C38 C37 C41 F4A 172.8(4) . . . . ?
C36 C37 C41 F3A -121.2(4) . . . . ?
C38 C37 C41 F3A 58.6(4) . . . . ?
C36 C37 C41 F2B 59.3(6) . . . . ?
C38 C37 C41 F2B -120.9(6) . . . . ?
C38 C39 C42 F7 12.3(4) . . . . ?
C40 C39 C42 F7 -169.0(3) . . . . ?
C38 C39 C42 F5 -108.4(3) . . . . ?
C40 C39 C42 F5 70.3(4) . . . . ?
C38 C39 C42 F6 133.3(3) . . . . ?
C40 C39 C42 F6 -48.0(4) . . . . ?
C48 C43 C44 C45 -0.8(5) . . . . ?
B2 C43 C44 C45 -172.6(3) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C43 C44 C45 C49 179.8(3) . . . . ?
C44 C45 C46 C47 1.3(5) . . . . ?
C49 C45 C46 C47 -178.9(3) . . . . ?
C45 C46 C47 C48 -1.0(5) . . . . ?
C45 C46 C47 C50 179.9(3) . . . . ?
C46 C47 C48 C43 -0.3(5) . . . . ?
C50 C47 C48 C43 178.8(3) . . . . ?
C44 C43 C48 C47 1.2(5) . . . . ?
B2 C43 C48 C47 172.8(3) . . . . ?
C46 C45 C49 F9 10.8(5) . . . . ?
C44 C45 C49 F9 -169.4(3) . . . . ?
C46 C45 C49 F8 -111.7(4) . . . . ?
C44 C45 C49 F8 68.0(4) . . . . ?
C46 C45 C49 F10 130.7(3) . . . . ?
C44 C45 C49 F10 -49.6(4) . . . . ?
C48 C47 C50 F12 -107.0(4) . . . . ?
C46 C47 C50 F12 72.2(4) . . . . ?
C48 C47 C50 F13 13.5(5) . . . . ?
C46 C47 C50 F13 -167.3(3) . . . . ?
C48 C47 C50 F11 133.5(3) . . . . ?
C46 C47 C50 F11 -47.3(4) . . . . ?
C56 C51 C52 C53 -2.2(4) . . . . ?
B2 C51 C52 C53 -176.4(3) . . . . ?
C51 C52 C53 C54 -0.2(5) . . . . ?
C51 C52 C53 C57 -179.8(3) . . . . ?
C52 C53 C54 C55 1.9(5) . . . . ?
C57 C53 C54 C55 -178.5(3) . . . . ?
C53 C54 C55 C56 -1.1(4) . . . . ?
C53 C54 C55 C58 175.8(3) . . . . ?
C54 C55 C56 C51 -1.5(5) . . . . ?
C58 C55 C56 C51 -178.4(3) . . . . ?
C52 C51 C56 C55 3.1(4) . . . . ?
B2 C51 C56 C55 176.8(3) . . . . ?
C52 C53 C57 F14 121.9(3) . . . . ?
C54 C53 C57 F14 -57.7(4) . . . . ?
C52 C53 C57 F16 1.4(5) . . . . ?
C54 C53 C57 F16 -178.1(3) . . . . ?
C52 C53 C57 F15 -118.3(3) . . . . ?
C54 C53 C57 F15 62.2(4) . . . . ?
C54 C55 C58 F18 154.6(3) . . . . ?
C56 C55 C58 F18 -28.5(5) . . . . ?
C54 C55 C58 F17 -84.7(4) . . . . ?
C56 C55 C58 F17 92.2(4) . . . . ?
C54 C55 C58 F19 33.6(4) . . . . ?
C56 C55 C58 F19 -149.5(3) . . . . ?
C64 C59 C60 C61 -0.3(5) . . . . ?
B2 C59 C60 C61 -173.2(3) . . . . ?
C59 C60 C61 C62 -1.7(5) . . . . ?
C59 C60 C61 C65 178.1(3) . . . . ?
C60 C61 C62 C63 1.9(5) . . . . ?
C65 C61 C62 C63 -177.9(3) . . . . ?
C61 C62 C63 C64 -0.1(5) . . . . ?
C61 C62 C63 C66 -179.5(3) . . . . ?
C62 C63 C64 C59 -2.0(5) . . . . ?
C66 C63 C64 C59 177.4(3) . . . . ?
C60 C59 C64 C63 2.1(5) . . . . ?
B2 C59 C64 C63 174.9(3) . . . . ?
C60 C61 C65 F21B -62.2(15) . . . . ?
C62 C61 C65 F21B 117.5(14) . . . . ?
C60 C61 C65 F22B 155.5(14) . . . . ?
C62 C61 C65 F22B -24.8(15) . . . . ?
C60 C61 C65 F22A 86.6(6) . . . . ?
C62 C61 C65 F22A -93.6(6) . . . . ?
C60 C61 C65 F20A -35.6(6) . . . . ?
C62 C61 C65 F20A 144.2(4) . . . . ?
C60 C61 C65 F21A -151.3(4) . . . . ?
C62 C61 C65 F21A 28.5(6) . . . . ?
C60 C61 C65 F20B 48.1(10) . . . . ?
C62 C61 C65 F20B -132.1(9) . . . . ?
C62 C63 C66 F23C -174.7(14) . . . . ?
C64 C63 C66 F23C 5.9(15) . . . . ?
C62 C63 C66 F24C 59.2(15) . . . . ?
C64 C63 C66 F24C -120.2(14) . . . . ?
C62 C63 C66 F25A -32.2(7) . . . . ?
C64 C63 C66 F25A 148.3(6) . . . . ?
C62 C63 C66 F25B -2.8(14) . . . . ?
C64 C63 C66 F25B 177.8(14) . . . . ?
C62 C63 C66 F23A -153.5(6) . . . . ?
C64 C63 C66 F23A 27.1(7) . . . . ?
C62 C63 C66 F24A 87.4(6) . . . . ?
C64 C63 C66 F24A -92.1(6) . . . . ?
C62 C63 C66 F23B -133.6(15) . . . . ?
C64 C63 C66 F23B 46.9(15) . . . . ?
C62 C63 C66 F24B 112.4(12) . . . . ?
C64 C63 C66 F24B -67.0(12) . . . . ?
C62 C63 C66 F25C -59.0(10) . . . . ?
C64 C63 C66 F25C 121.6(9) . . . . ?
C56 C51 B2 C43 -89.9(3) . . . . ?
C52 C51 B2 C43 83.5(3) . . . . ?
C56 C51 B2 C35 147.6(3) . . . . ?
C52 C51 B2 C35 -38.9(4) . . . . ?
C56 C51 B2 C59 31.1(4) . . . . ?
C52 C51 B2 C59 -155.4(3) . . . . ?
C44 C43 B2 C51 88.4(3) . . . . ?
C48 C43 B2 C51 -82.7(4) . . . . ?
C44 C43 B2 C35 -151.1(3) . . . . ?
C48 C43 B2 C35 37.8(4) . . . . ?
C44 C43 B2 C59 -35.0(4) . . . . ?
C48 C43 B2 C59 153.9(3) . . . . ?
C40 C35 B2 C51 149.4(3) . . . . ?
C36 C35 B2 C51 -37.0(4) . . . . ?
C40 C35 B2 C43 32.6(4) . . . . ?
C36 C35 B2 C43 -153.8(3) . . . . ?
C40 C35 B2 C59 -87.7(3) . . . . ?
C36 C35 B2 C59 85.9(3) . . . . ?
C60 C59 B2 C51 -159.1(3) . . . . ?
C64 C59 B2 C51 28.6(4) . . . . ?
C60 C59 B2 C43 -41.8(4) . . . . ?
C64 C59 B2 C43 145.9(3) . . . . ?
C60 C59 B2 C35 80.3(3) . . . . ?
C64 C59 B2 C35 -91.9(3) . . . . ?

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

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_NB212
_database_code_depnum_ccdc_archive 'CCDC 2207246'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C162 H94 B4 F62 N22 S4 Y2'
_chemical_formula_sum            'C162 H94 B4 F62 N22 S4 Y2'
_chemical_formula_weight         3875.89
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4627(9)
_cell_length_b                   16.8932(10)
_cell_length_c                   17.7103(10)
_cell_angle_alpha                85.238(2)
_cell_angle_beta                 66.519(2)
_cell_angle_gamma                68.042(2)
_cell_volume                     4177.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.2760
_cell_measurement_theta_max      22.8205
_cell_measurement_wavelength     0.710730

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

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1940
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.869
_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  0.723
_exptl_absorpt_correction_T_max  0.771

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

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0521
_diffrn_reflns_av_uneti/neti     0.0967
_diffrn_reflns_number            54463
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.966
_reflns_number_total             18685
_reflns_number_gt                10206
_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       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_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)+(0.0645P)²+8.2432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18685
_refine_ls_number_parameters     1290
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.082

#...............................................................................
# .RES SHELXL file: job_sq.res
#...............................................................................



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

#...............................................................................
# .FAB SHELXL file: job_sq.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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Y1 Y 0.21522(3) 0.24288(3) -0.05838(2) 0.02732(12) Uani 1 1 d . . . . .
S1 S 0.12431(9) -0.01842(8) 0.15814(7) 0.0410(3) Uani 1 1 d . . . . .
S2 S -0.04679(11) -0.11806(9) 0.22668(8) 0.0496(4) Uani 1 1 d . . . . .
F1 F 0.12402(17) 0.17470(15) -0.02917(14) 0.0348(6) Uani 1 1 d . . . . .
F2 F 0.1400(3) -0.0557(2) 0.48215(18) 0.0636(9) Uani 1 1 d . . . . .
F3 F 0.2708(2) -0.1437(2) 0.3906(2) 0.0720(10) Uani 1 1 d . . . . .
F4 F 0.1553(2) -0.2014(2) 0.55171(19) 0.0693(10) Uani 1 1 d . . . . .
F5 F 0.2196(2) -0.2737(2) 0.4330(2) 0.0722(10) Uani 1 1 d . . . . .
F6 F -0.0127(2) -0.1376(2) 0.54576(16) 0.0541(8) Uani 1 1 d . . . . .
F7 F 0.0440(2) -0.2653(2) 0.48632(19) 0.0596(8) Uani 1 1 d . . . . .
N1 N 0.3412(3) 0.3458(2) -0.0133(2) 0.0324(8) Uani 1 1 d . . . . .
N2 N 0.2728(3) 0.3123(2) 0.0176(2) 0.0303(8) Uani 1 1 d . . . . .
N3 N 0.1234(2) 0.2706(2) 0.1041(2) 0.0287(8) Uani 1 1 d . . . . .
N4 N 0.2880(3) 0.4142(2) -0.1240(2) 0.0348(9) Uani 1 1 d . . . . .
N5 N 0.2159(3) 0.3851(2) -0.1023(2) 0.0324(8) Uani 1 1 d . . . . .
N6 N 0.0560(3) 0.3562(2) -0.0566(2) 0.0335(9) Uani 1 1 d . . . . .
N7 N 0.4288(3) 0.2742(2) -0.1569(2) 0.0351(9) Uani 1 1 d . . . . .
N8 N 0.3815(2) 0.2211(2) -0.1467(2) 0.0300(8) Uani 1 1 d . . . . .
N9 N 0.3177(3) 0.0982(2) -0.1509(2) 0.0325(8) Uani 1 1 d . . . . .
N10 N 0.3028(2) 0.1263(2) 0.0169(2) 0.0290(8) Uani 1 1 d . . . . .
N11 N -0.2149(3) -0.2542(2) 0.2047(2) 0.0313(8) Uani 1 1 d . . . . .
C1 C 0.3565(3) 0.3706(3) 0.0487(3) 0.0360(11) Uani 1 1 d . . . . .
H1 H 0.401129 0.395971 0.042666 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2965(3) 0.3527(3) 0.1220(3) 0.0351(11) Uani 1 1 d . . . . .
H2 H 0.291190 0.362769 0.176103 0.042 Uiso 1 1 calc R U . . .
C3 C 0.2450(3) 0.3166(3) 0.0994(2) 0.0287(9) Uani 1 1 d . . . . .
C4 C 0.1653(3) 0.2902(3) 0.1475(2) 0.0299(10) Uani 1 1 d . . . . .
C5 C 0.1334(3) 0.2869(3) 0.2329(3) 0.0394(11) Uani 1 1 d . . . . .
H5 H 0.164012 0.301376 0.262085 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0569(4) 0.2624(4) 0.2744(3) 0.0492(13) Uani 1 1 d . . . . .
H6 H 0.034405 0.259301 0.332553 0.059 Uiso 1 1 calc R U . . .
C7 C 0.0133(3) 0.2424(3) 0.2303(3) 0.0430(12) Uani 1 1 d . . . . .
H7 H -0.039889 0.225779 0.257405 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0492(3) 0.2474(3) 0.1458(3) 0.0366(11) Uani 1 1 d . . . . .
H8 H 0.019305 0.233386 0.115540 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2605(4) 0.4932(3) -0.1508(3) 0.0428(12) Uani 1 1 d . . . . .
H9 H 0.298170 0.527542 -0.169272 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1699(4) 0.5162(3) -0.1470(3) 0.0438(12) Uani 1 1 d . . . . .
H10 H 0.132983 0.567445 -0.163036 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1439(3) 0.4465(3) -0.1142(2) 0.0321(10) Uani 1 1 d . . . . .
C12 C 0.0561(3) 0.4307(3) -0.0923(3) 0.0335(10) Uani 1 1 d . . . . .
C13 C -0.0221(4) 0.4863(3) -0.1065(3) 0.0480(13) Uani 1 1 d . . . . .
H13 H -0.020220 0.537730 -0.131892 0.058 Uiso 1 1 calc R U . . .
C14 C -0.1025(4) 0.4673(4) -0.0838(3) 0.0518(14) Uani 1 1 d . . . . .
H14 H -0.156839 0.505500 -0.092551 0.062 Uiso 1 1 calc R U . . .
C15 C -0.1025(4) 0.3920(4) -0.0484(3) 0.0518(14) Uani 1 1 d . . . . .
H15 H -0.156614 0.376648 -0.032850 0.062 Uiso 1 1 calc R U . . .
C16 C -0.0224(3) 0.3388(3) -0.0357(3) 0.0386(11) Uani 1 1 d . . . . .
H16 H -0.023385 0.287037 -0.010616 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5172(3) 0.2389(3) -0.2154(3) 0.0436(12) Uani 1 1 d . . . . .
H17 H 0.564286 0.263687 -0.233629 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5284(3) 0.1614(3) -0.2447(3) 0.0441(13) Uani 1 1 d . . . . .
H18 H 0.583594 0.122435 -0.286313 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4415(3) 0.1520(3) -0.2003(2) 0.0317(10) Uani 1 1 d . . . . .
C20 C 0.4084(3) 0.0846(3) -0.2031(2) 0.0333(10) Uani 1 1 d . . . . .
C21 C 0.4642(4) 0.0110(3) -0.2563(3) 0.0488(14) Uani 1 1 d . . . . .
H21 H 0.528367 0.001961 -0.291999 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4261(4) -0.0487(3) -0.2570(3) 0.0558(15) Uani 1 1 d . . . . .
H22 H 0.463416 -0.098741 -0.293896 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3343(4) -0.0353(3) -0.2043(3) 0.0531(14) Uani 1 1 d . . . . .
H23 H 0.306592 -0.075770 -0.203447 0.064 Uiso 1 1 calc R U . . .
C24 C 0.2823(4) 0.0394(3) -0.1517(3) 0.0404(12) Uani 1 1 d . . . . .
H24 H 0.218530 0.048715 -0.114669 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3822(3) 0.1204(3) 0.0254(3) 0.0334(10) Uani 1 1 d . . . . .
H25 H 0.418690 0.151768 -0.008667 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4131(3) 0.0705(3) 0.0817(3) 0.0391(11) Uani 1 1 d . . . . .
H26 H 0.470892 0.066292 0.084775 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3594(3) 0.0271(3) 0.1331(3) 0.0391(11) Uani 1 1 d . . . . .
H27 H 0.379122 -0.006840 0.172686 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2757(3) 0.0332(3) 0.1268(3) 0.0321(10) Uani 1 1 d . . . . .
C29 C 0.2525(3) 0.0818(3) 0.0655(2) 0.0300(10) Uani 1 1 d . . . . .
H29 H 0.197989 0.083332 0.057949 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2125(3) -0.0067(3) 0.1832(3) 0.0344(10) Uani 1 1 d . . . . .
C31 C 0.2132(4) -0.0360(3) 0.2566(3) 0.0408(12) Uani 1 1 d . . . . .
H31 H 0.256127 -0.031660 0.277957 0.049 Uiso 1 1 calc R U . . .
C32 C 0.1448(4) -0.0736(3) 0.2992(3) 0.0443(12) Uani 1 1 d . . . . .
C33 C 0.0641(7) -0.0499(7) 0.2648(6) 0.037(3) Uani 0.495(16) 1 d D . P A 1
C34 C -0.0271(8) 0.0276(9) 0.3139(10) 0.041(4) Uani 0.495(16) 1 d D . P A 1
H34A H -0.056428 0.013377 0.370605 0.062 Uiso 0.495(16) 1 calc R U P A 1
H34B H -0.072300 0.041204 0.287393 0.062 Uiso 0.495(16) 1 calc R U P A 1
H34C H -0.010095 0.077203 0.314682 0.062 Uiso 0.495(16) 1 calc R U P A 1
C35 C 0.0484(8) -0.1310(8) 0.2615(6) 0.038(3) Uani 0.495(16) 1 d D . P A 1
C44 C 0.1396(9) -0.2053(12) 0.2067(12) 0.056(5) Uani 0.495(16) 1 d D . P A 1
H44A H 0.190626 -0.214713 0.225748 0.084 Uiso 0.495(16) 1 calc R U P A 1
H44B H 0.159810 -0.190424 0.149248 0.084 Uiso 0.495(16) 1 calc R U P A 1
H44C H 0.126049 -0.257556 0.210596 0.084 Uiso 0.495(16) 1 calc R U P A 1
C33B C 0.1096(9) -0.0971(7) 0.2366(7) 0.042(3) Uani 0.505(16) 1 d D . P A 2
C34B C 0.1726(13) -0.1893(8) 0.1959(14) 0.052(4) Uani 0.505(16) 1 d D . P A 2
H34D H 0.168467 -0.230133 0.238572 0.078 Uiso 0.505(16) 1 calc R U P A 2
H34E H 0.239075 -0.194015 0.166888 0.078 Uiso 0.505(16) 1 calc R U P A 2
H34F H 0.150200 -0.201978 0.156406 0.078 Uiso 0.505(16) 1 calc R U P A 2
C35B C 0.0047(9) -0.0817(8) 0.2868(6) 0.040(3) Uani 0.505(16) 1 d . . P A 2
C44B C -0.0575(12) 0.0088(8) 0.3232(9) 0.041(3) Uani 0.505(16) 1 d . . P A 2
H44D H -0.027010 0.029088 0.350858 0.062 Uiso 0.505(16) 1 calc R U P A 2
H44E H -0.119818 0.010465 0.363335 0.062 Uiso 0.505(16) 1 calc R U P A 2
H44F H -0.065991 0.045800 0.279108 0.062 Uiso 0.505(16) 1 calc R U P A 2
C36 C 0.0079(4) -0.1526(4) 0.3536(3) 0.0469(13) Uani 1 1 d . . . . .
C37 C 0.0575(3) -0.1510(3) 0.3987(3) 0.0366(11) Uani 1 1 d . . . . .
C38 C 0.1268(3) -0.1113(3) 0.3710(3) 0.0354(11) Uani 1 1 d . . . . .
C39 C 0.1755(4) -0.1247(4) 0.4285(3) 0.0465(13) Uani 1 1 d . . . . .
C40 C 0.1534(4) -0.1994(4) 0.4763(3) 0.0502(14) Uani 1 1 d . . . . .
C41 C 0.0576(4) -0.1908(3) 0.4777(3) 0.0425(12) Uani 1 1 d . . . . .
C42 C -0.0562(4) -0.1935(3) 0.3637(3) 0.0453(13) Uani 1 1 d . . . . .
H42 H -0.075617 -0.225068 0.409902 0.054 Uiso 1 1 calc R U . . .
C43 C -0.0877(4) -0.1842(3) 0.3022(3) 0.0418(12) Uani 1 1 d . . . . .
C45 C -0.1496(3) -0.2227(3) 0.2933(3) 0.0357(11) Uani 1 1 d . . . . .
C46 C -0.1988(4) -0.2639(3) 0.3556(3) 0.0428(12) Uani 1 1 d . . . . .
H46 H -0.193170 -0.267983 0.407233 0.051 Uiso 1 1 calc R U . . .
C47 C -0.2553(4) -0.2984(3) 0.3420(3) 0.0416(12) Uani 1 1 d . . . . .
H47 H -0.289240 -0.326570 0.384106 0.050 Uiso 1 1 calc R U . . .
C48 C -0.2624(3) -0.2919(3) 0.2665(2) 0.0333(10) Uani 1 1 d . . . . .
H48 H -0.302695 -0.315144 0.258020 0.040 Uiso 1 1 calc R U . . .
C49 C -0.1606(3) -0.2206(3) 0.2189(3) 0.0323(10) Uani 1 1 d . . . . .
H49 H -0.127111 -0.193266 0.175457 0.039 Uiso 1 1 calc R U . . .
B1 B 0.3772(4) 0.3613(4) -0.1071(3) 0.0380(13) Uani 1 1 d . . . . .
H1B H 0.426(3) 0.394(3) -0.121(3) 0.046 Uiso 1 1 d . U . . .
F8 F 0.1688(4) 0.1823(3) 0.4206(4) 0.0527(8) Uani 0.503(3) 1 d D . P B 1
F9 F 0.2858(5) 0.1316(4) 0.3026(3) 0.0527(8) Uani 0.503(3) 1 d D . P B 1
F10 F 0.2763(4) 0.0546(3) 0.4079(4) 0.0527(8) Uani 0.503(3) 1 d D . P B 1
F8B F 0.2319(12) 0.1620(11) 0.3275(7) 0.0527(8) Uani 0.118(3) 1 d D . P B 2
F9B F 0.3133(11) 0.0528(5) 0.3743(10) 0.0527(8) Uani 0.118(3) 1 d D . P B 2
F10B F 0.1799(8) 0.1450(11) 0.4594(6) 0.0527(8) Uani 0.118(3) 1 d D . P B 2
F8C F 0.1748(4) 0.2026(4) 0.4015(5) 0.0527(8) Uani 0.379(3) 1 d D . P B 3
F9C F 0.2939(6) 0.1003(4) 0.3148(3) 0.0527(8) Uani 0.379(3) 1 d D . P B 3
F10C F 0.2355(6) 0.0801(4) 0.4455(4) 0.0527(8) Uani 0.379(3) 1 d D . P B 3
F11 F 0.4337(4) 0.0869(3) 0.5814(2) 0.0982(15) Uani 1 1 d . . . . .
F12 F 0.5642(3) 0.0775(2) 0.4800(3) 0.0953(13) Uani 1 1 d . . . . .
F13 F 0.4839(3) 0.1881(2) 0.5667(2) 0.0697(10) Uani 1 1 d . . . . .
F14 F 0.6367(12) 0.2464(10) -0.0178(8) 0.0585(10) Uani 0.252(3) 1 d . U P C 1
F15 F 0.6688(11) 0.1198(9) 0.0297(8) 0.0585(10) Uani 0.252(3) 1 d . U P C 1
F16 F 0.5310(12) 0.2042(10) 0.0519(9) 0.0585(10) Uani 0.252(3) 1 d . U P C 1
F14B F 0.5804(7) 0.2652(6) 0.0017(6) 0.0585(10) Uani 0.468(3) 1 d . U P C 2
F15B F 0.7002(6) 0.1493(6) 0.0038(5) 0.0585(10) Uani 0.468(3) 1 d . U P C 2
F16B F 0.5466(7) 0.1753(5) 0.0654(5) 0.0585(10) Uani 0.468(3) 1 d . U P C 2
F14C F 0.5916(12) 0.2883(10) 0.0046(9) 0.0585(10) Uani 0.281(3) 1 d . U P C 3
F15C F 0.7036(9) 0.1904(9) -0.0128(7) 0.0585(10) Uani 0.281(3) 1 d . U P C 3
F16C F 0.5877(11) 0.1462(9) 0.0609(8) 0.0585(10) Uani 0.281(3) 1 d . U P C 3
F17 F 0.8426(5) 0.1662(5) 0.1901(6) 0.077(2) Uani 0.567(3) 1 d . U P D 1
F18 F 0.7628(4) 0.2485(5) 0.3018(4) 0.0705(18) Uani 0.567(3) 1 d . U P D 1
F19 F 0.8168(5) 0.2990(5) 0.1868(6) 0.0722(14) Uani 0.567(3) 1 d . U P D 1
F17B F 0.8064(9) 0.1825(10) 0.2449(10) 0.104(4) Uani 0.433(3) 1 d . U P D 2
F18B F 0.7666(9) 0.3170(9) 0.2589(10) 0.124(4) Uani 0.433(3) 1 d . U P D 2
F19B F 0.8449(7) 0.2565(9) 0.1422(8) 0.108(4) Uani 0.433(3) 1 d . U P D 2
F20 F 0.5672(3) 0.5837(3) 0.3378(3) 0.132(2) Uani 1 1 d . . . . .
F21 F 0.5116(3) 0.6312(2) 0.4607(2) 0.0782(11) Uani 1 1 d . . . . .
F22 F 0.4387(3) 0.6905(2) 0.3861(3) 0.0891(13) Uani 1 1 d . . . . .
F23 F 0.1742(9) 0.4930(7) 0.6349(8) 0.0662(12) Uani 0.299(3) 1 d D . P E 1
F24 F 0.2415(8) 0.5667(9) 0.6675(6) 0.0662(12) Uani 0.299(3) 1 d D . P E 1
F25 F 0.1472(9) 0.6250(7) 0.6033(7) 0.0662(12) Uani 0.299(3) 1 d D . P E 1
F23B F 0.2053(8) 0.4846(5) 0.6485(6) 0.0662(12) Uani 0.371(3) 1 d D . P E 2
F24B F 0.2035(7) 0.6124(7) 0.6596(6) 0.0662(12) Uani 0.371(3) 1 d D . P E 2
F25B F 0.1304(6) 0.5884(6) 0.5903(5) 0.0662(12) Uani 0.371(3) 1 d D . P E 2
F23C F 0.1504(8) 0.5165(8) 0.6053(6) 0.0662(12) Uani 0.330(3) 1 d . . P E 3
F24C F 0.2360(8) 0.5112(8) 0.6680(6) 0.0662(12) Uani 0.330(3) 1 d . . P E 3
F25C F 0.1720(9) 0.6311(7) 0.6264(8) 0.0662(12) Uani 0.330(3) 1 d . . P E 3
F26 F 0.4181(2) 0.53701(19) 0.07178(18) 0.0643(9) Uani 1 1 d . . . . .
F27 F 0.3563(2) 0.64693(19) 0.15529(19) 0.0560(8) Uani 1 1 d . . . . .
F28 F 0.2759(2) 0.6261(2) 0.09481(18) 0.0569(8) Uani 1 1 d . . . . .
F29 F 0.0448(11) 0.4607(10) 0.3405(11) 0.058(4) Uani 0.218(3) 1 d . U P D 1
F30 F 0.0271(10) 0.5526(11) 0.4302(9) 0.052(4) Uani 0.218(3) 1 d . U P D 1
F31 F 0.0110(7) 0.5908(8) 0.3154(8) 0.026(3) Uani 0.218(3) 1 d . U P D 1
F29B F 0.0341(9) 0.4962(10) 0.2925(8) 0.040(3) Uani 0.214(3) 1 d . U P D 2
F30B F 0.0087(11) 0.6053(10) 0.3629(12) 0.059(4) Uani 0.214(3) 1 d . U P D 2
F31B F 0.0377(9) 0.4841(10) 0.4129(9) 0.042(3) Uani 0.214(3) 1 d . U P D 2
F29C F 0.0457(3) 0.4554(3) 0.3832(4) 0.0472(15) Uani 0.567(3) 1 d D U P D 3
F30C F 0.0206(4) 0.5875(3) 0.4077(4) 0.0638(18) Uani 0.567(3) 1 d D U P D 3
F31C F 0.0191(4) 0.5477(5) 0.2955(3) 0.0679(18) Uani 0.567(3) 1 d D U P D 3
C50 C 0.3844(3) 0.2868(3) 0.3821(2) 0.0289(9) Uani 1 1 d . . . . .
C51 C 0.3313(3) 0.2465(3) 0.3675(3) 0.0311(10) Uani 1 1 d . . . . .
H51 H 0.300699 0.269993 0.330769 0.037 Uiso 1 1 calc R U . . .
C52 C 0.3219(3) 0.1728(3) 0.4052(3) 0.0339(10) Uani 1 1 d . . . . .
C53 C 0.3670(3) 0.1354(3) 0.4576(3) 0.0365(11) Uani 1 1 d . . . . .
H53 H 0.360819 0.084954 0.483013 0.044 Uiso 1 1 calc R U . . .
C54 C 0.4216(3) 0.1733(3) 0.4723(3) 0.0353(11) Uani 1 1 d . . . . .
C55 C 0.4289(3) 0.2476(3) 0.4358(3) 0.0325(10) Uani 1 1 d . . . . .
H55 H 0.465670 0.272910 0.447593 0.039 Uiso 1 1 calc R U . . .
C56 C 0.2577(3) 0.1364(3) 0.3908(3) 0.0477(13) Uani 1 1 d D . . . .
C57 C 0.4756(5) 0.1317(4) 0.5251(4) 0.0554(15) Uani 1 1 d . . . . .
C58 C 0.5127(3) 0.3232(3) 0.2605(3) 0.0309(10) Uani 1 1 d . . . . .
C59 C 0.5220(3) 0.2890(3) 0.1864(3) 0.0334(10) Uani 1 1 d . . . . .
H59 H 0.465956 0.296679 0.178308 0.040 Uiso 1 1 calc R U . . .
C60 C 0.6105(3) 0.2443(3) 0.1246(3) 0.0389(11) Uani 1 1 d . . . . .
C61 C 0.6935(3) 0.2319(3) 0.1338(3) 0.0463(13) Uani 1 1 d . . . . .
H61 H 0.753967 0.202913 0.090937 0.056 Uiso 1 1 calc R U . . .
C62 C 0.6868(3) 0.2627(3) 0.2067(3) 0.0457(13) Uani 1 1 d . . . . .
C63 C 0.5987(3) 0.3068(3) 0.2685(3) 0.0390(11) Uani 1 1 d . . . . .
H63 H 0.596512 0.326580 0.318123 0.047 Uiso 1 1 calc R U . . .
C64 C 0.6143(4) 0.2083(4) 0.0486(3) 0.0538(14) Uani 1 1 d . . . . .
C65 C 0.7759(5) 0.2475(5) 0.2186(5) 0.0722(14) Uani 1 1 d . . . . .
C66 C 0.3985(3) 0.4382(3) 0.3976(3) 0.0302(10) Uani 1 1 d . . . . .
C67 C 0.4526(3) 0.4894(3) 0.3763(3) 0.0334(10) Uani 1 1 d . . . . .
H67 H 0.505067 0.477657 0.324321 0.040 Uiso 1 1 calc R U . . .
C68 C 0.4320(3) 0.5572(3) 0.4288(3) 0.0364(11) Uani 1 1 d . . . . .
C69 C 0.3561(4) 0.5772(3) 0.5047(3) 0.0383(11) Uani 1 1 d . . . . .
H69 H 0.342619 0.623412 0.540616 0.046 Uiso 1 1 calc R U . . .
C70 C 0.3003(4) 0.5282(3) 0.5272(3) 0.0457(9) Uani 1 1 d . . . . .
C71 C 0.3218(3) 0.4602(3) 0.4749(3) 0.0327(10) Uani 1 1 d . . . . .
H71 H 0.282901 0.426973 0.492191 0.039 Uiso 1 1 calc R U . . .
C73 C 0.4885(4) 0.6139(3) 0.4032(3) 0.0472(13) Uani 1 1 d . . . . .
C74 C 0.2137(4) 0.5513(3) 0.6058(3) 0.0457(9) Uani 1 1 d . . . . .
C75 C 0.3302(3) 0.4282(3) 0.2960(3) 0.0293(10) Uani 1 1 d . . . . .
C76 C 0.3597(3) 0.4758(3) 0.2291(3) 0.0302(10) Uani 1 1 d . . . . .
H76 H 0.425811 0.465495 0.201684 0.036 Uiso 1 1 calc R U . . .
C77 C 0.2966(3) 0.5372(3) 0.2012(3) 0.0325(10) Uani 1 1 d . . . . .
C78 C 0.2000(3) 0.5537(3) 0.2383(3) 0.0362(11) Uani 1 1 d . . . . .
H78 H 0.156708 0.595142 0.218761 0.043 Uiso 1 1 calc R U . . .
C79 C 0.1680(3) 0.5080(3) 0.3051(3) 0.0419(8) Uani 1 1 d D . . . .
C80 C 0.2319(3) 0.4471(3) 0.3332(3) 0.0326(10) Uani 1 1 d . . . . .
H80 H 0.207793 0.417228 0.379335 0.039 Uiso 1 1 calc R U . . .
C81 C 0.3362(4) 0.5861(3) 0.1309(3) 0.0430(12) Uani 1 1 d . . . . .
C82 C 0.0608(2) 0.5244(2) 0.3488(2) 0.0419(8) Uani 1 1 d D . . . .
B2 B 0.4072(4) 0.3680(3) 0.3336(3) 0.0293(11) 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
Y1 F1 2.103(2) . ?
Y1 N8 2.451(3) . ?
Y1 N5 2.466(4) . ?
Y1 N2 2.488(3) . ?
Y1 N11 2.585(3) 2 ?
Y1 N10 2.590(3) . ?
Y1 N6 2.594(4) . ?
Y1 N9 2.623(4) . ?
Y1 N3 2.648(3) . ?
S1 C30 1.756(5) . ?
S1 C33B 1.850(11) . ?
S1 C33 1.889(10) . ?
S2 C43 1.757(5) . ?
S2 C35 1.837(11) . ?
S2 C35B 1.856(11) . ?
F2 C39 1.355(6) . ?
F3 C39 1.355(6) . ?
F4 C40 1.346(6) . ?
F5 C40 1.350(6) . ?
F6 C41 1.375(6) . ?
F7 C41 1.344(6) . ?
N1 C1 1.349(5) . ?
N1 N2 1.350(5) . ?
N1 B1 1.561(6) . ?
N2 C3 1.333(5) . ?
N3 C8 1.335(5) . ?
N3 C4 1.346(5) . ?
N4 C9 1.352(6) . ?
N4 N5 1.356(5) . ?
N4 B1 1.539(7) . ?
N5 C11 1.329(5) . ?
N6 C16 1.332(6) . ?
N6 C12 1.361(6) . ?
N7 C17 1.341(6) . ?
N7 N8 1.352(5) . ?
N7 B1 1.532(7) . ?
N8 C19 1.347(5) . ?
N9 C24 1.330(6) . ?
N9 C20 1.347(6) . ?
N10 C29 1.334(5) . ?
N10 C25 1.341(5) . ?
N11 C49 1.328(5) . ?
N11 C48 1.337(5) . ?
C1 C2 1.375(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.460(6) . ?
C4 C5 1.393(6) . ?
C5 C6 1.379(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.369(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.461(6) . ?
C12 C13 1.384(6) . ?
C13 C14 1.374(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.367(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.446(6) . ?
C20 C21 1.389(6) . ?
C21 C22 1.375(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.380(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(6) . ?
C28 C30 1.457(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.355(6) . ?
C31 C32 1.422(6) . ?
C31 H31 0.9500 . ?
C32 C38 1.348(6) . ?
C32 C33B 1.575(12) . ?
C32 C33 1.581(11) . ?
C33 C35 1.497(18) . ?
C33 C34 1.550(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C44 1.549(4) . ?
C35 C36 1.566(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C33B C35B 1.523(19) . ?
C33B C34B 1.550(4) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B C44B 1.506(17) . ?
C35B C36 1.615(12) . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C36 C37 1.360(7) . ?
C36 C42 1.412(7) . ?
C37 C38 1.436(6) . ?
C37 C41 1.502(6) . ?
C38 C39 1.485(7) . ?
C39 C40 1.537(7) . ?
C40 C41 1.519(7) . ?
C42 C43 1.358(6) . ?
C42 H42 0.9500 . ?
C43 C45 1.458(7) . ?
C45 C46 1.392(6) . ?
C45 C49 1.397(6) . ?
C46 C47 1.367(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
B1 H1B 1.09(5) . ?
F8 C56 1.275(7) . ?
F9 C56 1.441(7) . ?
F10 C56 1.336(6) . ?
F8B C56 1.336(4) . ?
F9B C56 1.343(4) . ?
F10B C56 1.337(4) . ?
F8C C56 1.356(4) . ?
F9C C56 1.327(4) . ?
F10C C56 1.342(3) . ?
F11 C57 1.326(6) . ?
F12 C57 1.341(7) . ?
F13 C57 1.328(6) . ?
F14 C64 1.281(15) . ?
F15 C64 1.412(14) . ?
F16 C64 1.377(18) . ?
F14B C64 1.327(11) . ?
F15B C64 1.343(9) . ?
F16B C64 1.347(11) . ?
F14C C64 1.501(18) . ?
F15C C64 1.372(13) . ?
F16C C64 1.252(14) . ?
F17 C65 1.376(10) . ?
F18 C65 1.401(10) . ?
F19 C65 1.258(9) . ?
F17B C65 1.168(12) . ?
F18B C65 1.353(13) . ?
F19B C65 1.419(13) . ?
F20 C73 1.299(6) . ?
F21 C73 1.308(6) . ?
F22 C73 1.333(6) . ?
F23 C74 1.336(11) . ?
F24 C74 1.416(10) . ?
F25 C74 1.327(10) . ?
F23B C74 1.324(9) . ?
F24B C74 1.382(8) . ?
F25B C74 1.406(9) . ?
F23C C74 1.377(12) . ?
F24C C74 1.350(11) . ?
F25C C74 1.270(12) . ?
F26 C81 1.335(6) . ?
F27 C81 1.340(6) . ?
F28 C81 1.334(5) . ?
F29 C82 1.232(15) . ?
F30 C82 1.375(14) . ?
F31 C82 1.367(11) . ?
F29B C82 1.414(13) . ?
F30B C82 1.294(15) . ?
F31B C82 1.271(13) . ?
F29C C82 1.3304(4) . ?
F30C C82 1.3303(4) . ?
F31C C82 1.3303(4) . ?
C50 C51 1.396(6) . ?
C50 C55 1.403(6) . ?
C50 B2 1.641(6) . ?
C51 C52 1.395(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(6) . ?
C52 C56 1.512(6) . ?
C53 C54 1.388(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(6) . ?
C54 C57 1.498(7) . ?
C55 H55 0.9500 . ?
C58 C63 1.399(6) . ?
C58 C59 1.407(6) . ?
C58 B2 1.629(7) . ?
C59 C60 1.390(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.377(7) . ?
C60 C64 1.492(7) . ?
C61 C62 1.380(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.385(7) . ?
C62 C65 1.491(8) . ?
C63 H63 0.9500 . ?
C66 C67 1.391(6) . ?
C66 C71 1.402(6) . ?
C66 B2 1.638(6) . ?
C67 C68 1.388(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(7) . ?
C68 C73 1.498(7) . ?
C69 C70 1.383(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.383(6) . ?
C70 C74 1.488(7) . ?
C71 H71 0.9500 . ?
C75 C80 1.398(6) . ?
C75 C76 1.401(6) . ?
C75 B2 1.637(6) . ?
C76 C77 1.384(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.379(6) . ?
C77 C81 1.498(6) . ?
C78 C79 1.389(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.390(6) . ?
C79 C82 1.540(5) . ?
C80 H80 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Y1 N8 138.07(11) . . ?
F1 Y1 N5 138.66(11) . . ?
N8 Y1 N5 73.87(12) . . ?
F1 Y1 N2 137.05(10) . . ?
N8 Y1 N2 72.72(12) . . ?
N5 Y1 N2 65.55(11) . . ?
F1 Y1 N11 88.45(10) . 2 ?
N8 Y1 N11 77.25(11) . 2 ?
N5 Y1 N11 72.36(11) . 2 ?
N2 Y1 N11 133.36(11) . 2 ?
F1 Y1 N10 84.03(10) . . ?
N8 Y1 N10 79.66(11) . . ?
N5 Y1 N10 134.98(11) . . ?
N2 Y1 N10 72.17(11) . . ?
N11 Y1 N10 135.56(11) 2 . ?
F1 Y1 N6 75.98(11) . . ?
N8 Y1 N6 131.22(11) . . ?
N5 Y1 N6 63.09(12) . . ?
N2 Y1 N6 106.62(12) . . ?
N11 Y1 N6 69.01(11) 2 . ?
N10 Y1 N6 148.24(11) . . ?
F1 Y1 N9 74.67(11) . . ?
N8 Y1 N9 63.44(12) . . ?
N5 Y1 N9 125.65(11) . . ?
N2 Y1 N9 125.00(12) . . ?
N11 Y1 N9 66.90(11) 2 . ?
N10 Y1 N9 68.87(10) . . ?
N6 Y1 N9 126.86(11) . . ?
F1 Y1 N3 76.29(10) . . ?
N8 Y1 N3 130.26(11) . . ?
N5 Y1 N3 102.94(11) . . ?
N2 Y1 N3 61.95(11) . . ?
N11 Y1 N3 150.70(11) 2 . ?
N10 Y1 N3 68.33(10) . . ?
N6 Y1 N3 82.95(11) . . ?
N9 Y1 N3 129.95(11) . . ?
C30 S1 C33B 90.0(4) . . ?
C30 S1 C33 92.4(3) . . ?
C43 S2 C35 90.0(4) . . ?
C43 S2 C35B 93.7(4) . . ?
C1 N1 N2 109.8(3) . . ?
C1 N1 B1 131.3(4) . . ?
N2 N1 B1 118.2(3) . . ?
C3 N2 N1 106.8(3) . . ?
C3 N2 Y1 124.5(3) . . ?
N1 N2 Y1 128.6(2) . . ?
C8 N3 C4 117.6(4) . . ?
C8 N3 Y1 122.3(3) . . ?
C4 N3 Y1 118.4(3) . . ?
C9 N4 N5 108.9(4) . . ?
C9 N4 B1 131.5(4) . . ?
N5 N4 B1 119.3(4) . . ?
C11 N5 N4 107.3(4) . . ?
C11 N5 Y1 124.1(3) . . ?
N4 N5 Y1 128.5(3) . . ?
C16 N6 C12 117.4(4) . . ?
C16 N6 Y1 122.4(3) . . ?
C12 N6 Y1 119.1(3) . . ?
C17 N7 N8 109.5(4) . . ?
C17 N7 B1 131.0(4) . . ?
N8 N7 B1 119.5(4) . . ?
C19 N8 N7 107.1(3) . . ?
C19 N8 Y1 123.4(3) . . ?
N7 N8 Y1 129.4(3) . . ?
C24 N9 C20 118.3(4) . . ?
C24 N9 Y1 122.7(3) . . ?
C20 N9 Y1 118.9(3) . . ?
C29 N10 C25 117.7(4) . . ?
C29 N10 Y1 115.2(3) . . ?
C25 N10 Y1 125.4(3) . . ?
C49 N11 C48 117.3(4) . . ?
C49 N11 Y1 116.4(3) . 2 ?
C48 N11 Y1 126.3(3) . 2 ?
N1 C1 C2 108.4(4) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
C1 C2 C3 104.6(4) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 110.4(4) . . ?
N2 C3 C4 116.9(4) . . ?
C2 C3 C4 132.5(4) . . ?
N3 C4 C5 122.1(4) . . ?
N3 C4 C3 115.6(3) . . ?
C5 C4 C3 122.3(4) . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 119.1(4) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
N3 C8 C7 123.9(4) . . ?
N3 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
N4 C9 C10 109.3(4) . . ?
N4 C9 H9 125.3 . . ?
C10 C9 H9 125.3 . . ?
C9 C10 C11 104.2(4) . . ?
C9 C10 H10 127.9 . . ?
C11 C10 H10 127.9 . . ?
N5 C11 C10 110.3(4) . . ?
N5 C11 C12 117.3(4) . . ?
C10 C11 C12 132.4(4) . . ?
N6 C12 C13 121.4(5) . . ?
N6 C12 C11 115.1(4) . . ?
C13 C12 C11 123.5(4) . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 118.5(5) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N6 C16 C15 123.6(5) . . ?
N6 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
N7 C17 C18 109.0(4) . . ?
N7 C17 H17 125.5 . . ?
C18 C17 H17 125.5 . . ?
C17 C18 C19 105.2(4) . . ?
C17 C18 H18 127.4 . . ?
C19 C18 H18 127.4 . . ?
N8 C19 C18 109.3(4) . . ?
N8 C19 C20 118.8(4) . . ?
C18 C19 C20 131.9(4) . . ?
N9 C20 C21 121.2(5) . . ?
N9 C20 C19 115.4(4) . . ?
C21 C20 C19 123.4(4) . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 118.2(5) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
N9 C24 C23 123.2(5) . . ?
N9 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N10 C25 C26 122.7(4) . . ?
N10 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 117.3(4) . . ?
C27 C28 C30 121.9(4) . . ?
C29 C28 C30 120.7(4) . . ?
N10 C29 C28 123.6(4) . . ?
N10 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C31 C30 C28 126.0(4) . . ?
C31 C30 S1 114.5(4) . . ?
C28 C30 S1 119.4(3) . . ?
C30 C31 C32 114.7(4) . . ?
C30 C31 H31 122.6 . . ?
C32 C31 H31 122.6 . . ?
C38 C32 C31 131.5(4) . . ?
C38 C32 C33B 116.6(5) . . ?
C31 C32 C33B 109.1(5) . . ?
C38 C32 C33 114.7(5) . . ?
C31 C32 C33 112.5(5) . . ?
C35 C33 C34 114.8(11) . . ?
C35 C33 C32 105.5(8) . . ?
C34 C33 C32 113.6(9) . . ?
C35 C33 S1 111.8(8) . . ?
C34 C33 S1 108.7(8) . . ?
C32 C33 S1 101.6(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 C44 113.4(12) . . ?
C33 C35 C36 105.3(9) . . ?
C44 C35 C36 112.4(10) . . ?
C33 C35 S2 113.4(8) . . ?
C44 C35 S2 108.2(10) . . ?
C36 C35 S2 103.8(6) . . ?
C35 C44 H44A 109.5 . . ?
C35 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C35 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35B C33B C34B 115.1(12) . . ?
C35B C33B C32 104.9(8) . . ?
C34B C33B C32 111.0(11) . . ?
C35B C33B S1 111.5(9) . . ?
C34B C33B S1 110.1(10) . . ?
C32 C33B S1 103.6(6) . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C44B C35B C33B 115.1(12) . . ?
C44B C35B C36 114.7(9) . . ?
C33B C35B C36 103.4(9) . . ?
C44B C35B S2 110.1(8) . . ?
C33B C35B S2 111.5(8) . . ?
C36 C35B S2 101.1(6) . . ?
C35B C44B H44D 109.5 . . ?
C35B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C35B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C37 C36 C42 131.9(4) . . ?
C37 C36 C35 115.8(6) . . ?
C42 C36 C35 109.3(5) . . ?
C37 C36 C35B 114.6(6) . . ?
C42 C36 C35B 112.3(5) . . ?
C36 C37 C38 121.6(4) . . ?
C36 C37 C41 129.9(4) . . ?
C38 C37 C41 108.4(4) . . ?
C32 C38 C37 121.2(4) . . ?
C32 C38 C39 128.4(4) . . ?
C37 C38 C39 110.3(4) . . ?
F2 C39 F3 106.3(4) . . ?
F2 C39 C38 112.9(4) . . ?
F3 C39 C38 114.3(4) . . ?
F2 C39 C40 109.3(4) . . ?
F3 C39 C40 111.3(4) . . ?
C38 C39 C40 102.9(4) . . ?
F4 C40 F5 107.4(4) . . ?
F4 C40 C41 113.7(4) . . ?
F5 C40 C41 108.1(5) . . ?
F4 C40 C39 113.6(5) . . ?
F5 C40 C39 108.7(4) . . ?
C41 C40 C39 105.1(4) . . ?
F7 C41 F6 106.0(4) . . ?
F7 C41 C37 114.4(4) . . ?
F6 C41 C37 111.7(4) . . ?
F7 C41 C40 113.3(4) . . ?
F6 C41 C40 107.9(4) . . ?
C37 C41 C40 103.4(4) . . ?
C43 C42 C36 114.7(4) . . ?
C43 C42 H42 122.7 . . ?
C36 C42 H42 122.7 . . ?
C42 C43 C45 127.1(4) . . ?
C42 C43 S2 114.0(4) . . ?
C45 C43 S2 118.8(3) . . ?
C46 C45 C49 116.6(4) . . ?
C46 C45 C43 123.5(4) . . ?
C49 C45 C43 119.9(4) . . ?
C47 C46 C45 119.7(4) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 119.2(4) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
N11 C48 C47 122.8(4) . . ?
N11 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
N11 C49 C45 124.4(4) . . ?
N11 C49 H49 117.8 . . ?
C45 C49 H49 117.8 . . ?
N7 B1 N4 110.4(4) . . ?
N7 B1 N1 108.4(4) . . ?
N4 B1 N1 106.6(4) . . ?
N7 B1 H1B 110(2) . . ?
N4 B1 H1B 112(2) . . ?
N1 B1 H1B 110(2) . . ?
C51 C50 C55 115.8(4) . . ?
C51 C50 B2 124.7(4) . . ?
C55 C50 B2 119.1(4) . . ?
C52 C51 C50 122.0(4) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C53 C52 C51 120.9(4) . . ?
C53 C52 C56 120.3(4) . . ?
C51 C52 C56 118.8(4) . . ?
C52 C53 C54 118.4(4) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
C55 C54 C53 120.2(4) . . ?
C55 C54 C57 120.1(4) . . ?
C53 C54 C57 119.7(4) . . ?
C54 C55 C50 122.7(4) . . ?
C54 C55 H55 118.6 . . ?
C50 C55 H55 118.6 . . ?
F8 C56 F10 113.2(4) . . ?
F8B C56 F10B 109.3(4) . . ?
F9C C56 F10C 109.3(4) . . ?
F8B C56 F9B 107.5(4) . . ?
F10B C56 F9B 108.2(4) . . ?
F9C C56 F8C 107.7(4) . . ?
F10C C56 F8C 106.9(3) . . ?
F8 C56 F9 105.2(5) . . ?
F10 C56 F9 102.8(4) . . ?
F8 C56 C52 116.1(5) . . ?
F9C C56 C52 112.8(5) . . ?
F10 C56 C52 112.7(4) . . ?
F8B C56 C52 118.3(9) . . ?
F10B C56 C52 111.6(8) . . ?
F10C C56 C52 112.7(5) . . ?
F9B C56 C52 101.2(9) . . ?
F8C C56 C52 107.1(5) . . ?
F9 C56 C52 105.3(4) . . ?
F11 C57 F13 105.8(5) . . ?
F11 C57 F12 106.8(5) . . ?
F13 C57 F12 107.0(5) . . ?
F11 C57 C54 112.5(5) . . ?
F13 C57 C54 112.7(4) . . ?
F12 C57 C54 111.7(5) . . ?
C63 C58 C59 115.1(4) . . ?
C63 C58 B2 124.7(4) . . ?
C59 C58 B2 119.8(4) . . ?
C60 C59 C58 122.3(4) . . ?
C60 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
C61 C60 C59 120.7(5) . . ?
C61 C60 C64 120.3(4) . . ?
C59 C60 C64 119.0(4) . . ?
C60 C61 C62 118.5(5) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
C61 C62 C63 120.8(5) . . ?
C61 C62 C65 119.1(5) . . ?
C63 C62 C65 120.0(5) . . ?
C62 C63 C58 122.5(5) . . ?
C62 C63 H63 118.7 . . ?
C58 C63 H63 118.7 . . ?
F14B C64 F15B 111.7(7) . . ?
F14B C64 F16B 92.5(6) . . ?
F15B C64 F16B 109.6(7) . . ?
F16C C64 F15C 113.5(9) . . ?
F14 C64 F16 99.7(10) . . ?
F14 C64 F15 108.4(9) . . ?
F16 C64 F15 96.0(10) . . ?
F16C C64 C60 113.3(7) . . ?
F14 C64 C60 118.3(8) . . ?
F14B C64 C60 115.8(6) . . ?
F15B C64 C60 113.2(5) . . ?
F16B C64 C60 112.2(5) . . ?
F15C C64 C60 109.2(7) . . ?
F16 C64 C60 116.9(7) . . ?
F15 C64 C60 114.5(7) . . ?
F16C C64 F14C 133.8(10) . . ?
F15C C64 F14C 82.2(9) . . ?
C60 C64 F14C 100.0(7) . . ?
F17B C65 F18B 114.6(12) . . ?
F19 C65 F17 107.3(7) . . ?
F19 C65 F18 105.8(7) . . ?
F17 C65 F18 101.0(7) . . ?
F17B C65 F19B 111.0(11) . . ?
F18B C65 F19B 95.7(9) . . ?
F17B C65 C62 115.6(8) . . ?
F19 C65 C62 115.7(7) . . ?
F18B C65 C62 110.1(7) . . ?
F17 C65 C62 112.4(6) . . ?
F18 C65 C62 113.5(6) . . ?
F19B C65 C62 107.9(7) . . ?
C67 C66 C71 115.6(4) . . ?
C67 C66 B2 124.4(4) . . ?
C71 C66 B2 119.0(4) . . ?
C68 C67 C66 121.9(4) . . ?
C68 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
C69 C68 C67 121.2(4) . . ?
C69 C68 C73 117.7(4) . . ?
C67 C68 C73 121.0(4) . . ?
C68 C69 C70 118.2(4) . . ?
C68 C69 H69 120.9 . . ?
C70 C69 H69 120.9 . . ?
C71 C70 C69 120.3(5) . . ?
C71 C70 C74 119.7(5) . . ?
C69 C70 C74 120.0(4) . . ?
C70 C71 C66 122.8(4) . . ?
C70 C71 H71 118.6 . . ?
C66 C71 H71 118.6 . . ?
F20 C73 F21 106.7(5) . . ?
F20 C73 F22 106.0(5) . . ?
F21 C73 F22 104.0(4) . . ?
F20 C73 C68 114.1(4) . . ?
F21 C73 C68 113.7(4) . . ?
F22 C73 C68 111.6(4) . . ?
F25 C74 F23 109.6(7) . . ?
F25C C74 F24C 108.6(8) . . ?
F25C C74 F23C 110.9(9) . . ?
F24C C74 F23C 100.0(8) . . ?
F23B C74 F24B 106.8(5) . . ?
F23B C74 F25B 105.9(6) . . ?
F24B C74 F25B 102.8(5) . . ?
F25 C74 F24 105.1(6) . . ?
F23 C74 F24 104.9(6) . . ?
F25C C74 C70 114.2(6) . . ?
F23B C74 C70 113.3(6) . . ?
F25 C74 C70 111.5(6) . . ?
F23 C74 C70 118.2(7) . . ?
F24C C74 C70 110.3(6) . . ?
F23C C74 C70 111.9(6) . . ?
F24B C74 C70 116.3(6) . . ?
F25B C74 C70 110.8(5) . . ?
F24 C74 C70 106.5(6) . . ?
C80 C75 C76 115.2(4) . . ?
C80 C75 B2 124.8(4) . . ?
C76 C75 B2 119.2(4) . . ?
C77 C76 C75 122.8(4) . . ?
C77 C76 H76 118.6 . . ?
C75 C76 H76 118.6 . . ?
C78 C77 C76 120.8(4) . . ?
C78 C77 C81 121.2(4) . . ?
C76 C77 C81 118.0(4) . . ?
C77 C78 C79 118.1(4) . . ?
C77 C78 H78 121.0 . . ?
C79 C78 H78 121.0 . . ?
C78 C79 C80 120.7(4) . . ?
C78 C79 C82 120.0(4) . . ?
C80 C79 C82 119.3(3) . . ?
C79 C80 C75 122.4(4) . . ?
C79 C80 H80 118.8 . . ?
C75 C80 H80 118.8 . . ?
F28 C81 F26 107.2(4) . . ?
F28 C81 F27 106.0(4) . . ?
F26 C81 F27 105.1(4) . . ?
F28 C81 C77 113.0(4) . . ?
F26 C81 C77 113.1(4) . . ?
F27 C81 C77 111.9(4) . . ?
F31B C82 F30B 111.7(10) . . ?
F31C C82 F30C 108.7(3) . . ?
F31C C82 F29C 108.6(3) . . ?
F30C C82 F29C 108.6(3) . . ?
F29 C82 F31 108.6(9) . . ?
F29 C82 F30 112.8(10) . . ?
F31 C82 F30 104.5(9) . . ?
F31B C82 F29B 106.1(9) . . ?
F30B C82 F29B 103.3(10) . . ?
F29 C82 C79 111.1(8) . . ?
F31B C82 C79 115.3(7) . . ?
F30B C82 C79 112.1(7) . . ?
F31C C82 C79 110.4(3) . . ?
F30C C82 C79 108.6(4) . . ?
F29C C82 C79 111.9(3) . . ?
F31 C82 C79 109.3(5) . . ?
F30 C82 C79 110.3(7) . . ?
F29B C82 C79 107.4(6) . . ?
C58 B2 C75 111.3(3) . . ?
C58 B2 C66 115.3(4) . . ?
C75 B2 C66 100.5(3) . . ?
C58 B2 C50 103.6(4) . . ?
C75 B2 C50 115.8(4) . . ?
C66 B2 C50 110.8(3) . . ?

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
C1 N1 N2 C3 0.4(5) . . . . ?
B1 N1 N2 C3 -171.4(4) . . . . ?
C1 N1 N2 Y1 -174.7(3) . . . . ?
B1 N1 N2 Y1 13.5(5) . . . . ?
C9 N4 N5 C11 -1.1(5) . . . . ?
B1 N4 N5 C11 172.7(4) . . . . ?
C9 N4 N5 Y1 174.7(3) . . . . ?
B1 N4 N5 Y1 -11.5(5) . . . . ?
C17 N7 N8 C19 -0.3(4) . . . . ?
B1 N7 N8 C19 176.9(4) . . . . ?
C17 N7 N8 Y1 -175.9(3) . . . . ?
B1 N7 N8 Y1 1.4(5) . . . . ?
N2 N1 C1 C2 -0.1(5) . . . . ?
B1 N1 C1 C2 170.3(4) . . . . ?
N1 C1 C2 C3 -0.3(5) . . . . ?
N1 N2 C3 C2 -0.6(5) . . . . ?
Y1 N2 C3 C2 174.8(3) . . . . ?
N1 N2 C3 C4 175.2(3) . . . . ?
Y1 N2 C3 C4 -9.5(5) . . . . ?
C1 C2 C3 N2 0.5(5) . . . . ?
C1 C2 C3 C4 -174.3(4) . . . . ?
C8 N3 C4 C5 -0.1(6) . . . . ?
Y1 N3 C4 C5 -165.3(3) . . . . ?
C8 N3 C4 C3 -179.0(4) . . . . ?
Y1 N3 C4 C3 15.8(5) . . . . ?
N2 C3 C4 N3 -5.1(6) . . . . ?
C2 C3 C4 N3 169.5(4) . . . . ?
N2 C3 C4 C5 176.0(4) . . . . ?
C2 C3 C4 C5 -9.4(7) . . . . ?
N3 C4 C5 C6 0.4(7) . . . . ?
C3 C4 C5 C6 179.2(4) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C5 C6 C7 C8 0.5(8) . . . . ?
C4 N3 C8 C7 0.1(7) . . . . ?
Y1 N3 C8 C7 164.6(4) . . . . ?
C6 C7 C8 N3 -0.2(8) . . . . ?
N5 N4 C9 C10 -0.3(5) . . . . ?
B1 N4 C9 C10 -173.1(4) . . . . ?
N4 C9 C10 C11 1.5(5) . . . . ?
N4 N5 C11 C10 2.1(5) . . . . ?
Y1 N5 C11 C10 -173.9(3) . . . . ?
N4 N5 C11 C12 -178.1(3) . . . . ?
Y1 N5 C11 C12 5.9(5) . . . . ?
C9 C10 C11 N5 -2.3(5) . . . . ?
C9 C10 C11 C12 178.0(4) . . . . ?
C16 N6 C12 C13 -0.1(6) . . . . ?
Y1 N6 C12 C13 168.2(3) . . . . ?
C16 N6 C12 C11 -179.9(4) . . . . ?
Y1 N6 C12 C11 -11.6(5) . . . . ?
N5 C11 C12 N6 4.2(5) . . . . ?
C10 C11 C12 N6 -176.0(4) . . . . ?
N5 C11 C12 C13 -175.5(4) . . . . ?
C10 C11 C12 C13 4.2(7) . . . . ?
N6 C12 C13 C14 0.6(7) . . . . ?
C11 C12 C13 C14 -179.7(4) . . . . ?
C12 C13 C14 C15 -1.0(7) . . . . ?
C13 C14 C15 C16 1.0(8) . . . . ?
C12 N6 C16 C15 0.1(6) . . . . ?
Y1 N6 C16 C15 -167.7(4) . . . . ?
C14 C15 C16 N6 -0.6(7) . . . . ?
N8 N7 C17 C18 0.2(5) . . . . ?
B1 N7 C17 C18 -176.7(4) . . . . ?
N7 C17 C18 C19 0.0(5) . . . . ?
N7 N8 C19 C18 0.3(5) . . . . ?
Y1 N8 C19 C18 176.3(3) . . . . ?
N7 N8 C19 C20 -179.4(3) . . . . ?
Y1 N8 C19 C20 -3.5(5) . . . . ?
C17 C18 C19 N8 -0.2(5) . . . . ?
C17 C18 C19 C20 179.5(4) . . . . ?
C24 N9 C20 C21 -0.2(6) . . . . ?
Y1 N9 C20 C21 -176.8(3) . . . . ?
C24 N9 C20 C19 178.6(4) . . . . ?
Y1 N9 C20 C19 2.0(5) . . . . ?
N8 C19 C20 N9 0.7(5) . . . . ?
C18 C19 C20 N9 -179.0(4) . . . . ?
N8 C19 C20 C21 179.6(4) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
N9 C20 C21 C22 1.1(7) . . . . ?
C19 C20 C21 C22 -177.7(4) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C20 N9 C24 C23 -0.5(6) . . . . ?
Y1 N9 C24 C23 175.9(4) . . . . ?
C22 C23 C24 N9 0.4(7) . . . . ?
C29 N10 C25 C26 0.1(6) . . . . ?
Y1 N10 C25 C26 164.3(3) . . . . ?
N10 C25 C26 C27 -2.1(7) . . . . ?
C25 C26 C27 C28 0.9(7) . . . . ?
C26 C27 C28 C29 2.1(7) . . . . ?
C26 C27 C28 C30 -175.8(4) . . . . ?
C25 N10 C29 C28 3.2(6) . . . . ?
Y1 N10 C29 C28 -162.6(3) . . . . ?
C27 C28 C29 N10 -4.3(6) . . . . ?
C30 C28 C29 N10 173.7(4) . . . . ?
C27 C28 C30 C31 16.0(7) . . . . ?
C29 C28 C30 C31 -161.9(5) . . . . ?
C27 C28 C30 S1 -165.1(4) . . . . ?
C29 C28 C30 S1 17.0(6) . . . . ?
C33B S1 C30 C31 -17.1(5) . . . . ?
C33 S1 C30 C31 9.9(5) . . . . ?
C33B S1 C30 C28 163.9(5) . . . . ?
C33 S1 C30 C28 -169.1(5) . . . . ?
C28 C30 C31 C32 -179.0(5) . . . . ?
S1 C30 C31 C32 2.0(6) . . . . ?
C30 C31 C32 C38 177.6(6) . . . . ?
C30 C31 C32 C33B 18.0(7) . . . . ?
C30 C31 C32 C33 -16.4(8) . . . . ?
C38 C32 C33 C35 -53.5(10) . . . . ?
C31 C32 C33 C35 137.9(7) . . . . ?
C38 C32 C33 C34 73.1(10) . . . . ?
C31 C32 C33 C34 -95.5(9) . . . . ?
C38 C32 C33 S1 -170.3(5) . . . . ?
C31 C32 C33 S1 21.1(8) . . . . ?
C30 S1 C33 C35 -128.8(8) . . . . ?
C30 S1 C33 C34 103.5(8) . . . . ?
C30 S1 C33 C32 -16.6(6) . . . . ?
C34 C33 C35 C44 175.8(13) . . . . ?
C32 C33 C35 C44 -58.3(13) . . . . ?
S1 C33 C35 C44 51.3(13) . . . . ?
C34 C33 C35 C36 -60.9(12) . . . . ?
C32 C33 C35 C36 64.9(10) . . . . ?
S1 C33 C35 C36 174.6(5) . . . . ?
C34 C33 C35 S2 51.9(12) . . . . ?
C32 C33 C35 S2 177.8(5) . . . . ?
S1 C33 C35 S2 -72.6(9) . . . . ?
C43 S2 C35 C33 -138.7(8) . . . . ?
C43 S2 C35 C44 94.6(9) . . . . ?
C43 S2 C35 C36 -25.0(6) . . . . ?
C38 C32 C33B C35B 52.0(11) . . . . ?
C31 C32 C33B C35B -145.0(8) . . . . ?
C38 C32 C33B C34B -72.9(10) . . . . ?
C31 C32 C33B C34B 90.1(10) . . . . ?
C38 C32 C33B S1 169.0(5) . . . . ?
C31 C32 C33B S1 -28.0(8) . . . . ?
C30 S1 C33B C35B 136.7(8) . . . . ?
C30 S1 C33B C34B -94.3(10) . . . . ?
C30 S1 C33B C32 24.5(6) . . . . ?
C34B C33B C35B C44B -177.4(13) . . . . ?
C32 C33B C35B C44B 60.4(11) . . . . ?
S1 C33B C35B C44B -51.1(12) . . . . ?
C34B C33B C35B C36 56.7(14) . . . . ?
C32 C33B C35B C36 -65.5(10) . . . . ?
S1 C33B C35B C36 -177.0(5) . . . . ?
C34B C33B C35B S2 -51.1(14) . . . . ?
C32 C33B C35B S2 -173.3(5) . . . . ?
S1 C33B C35B S2 75.2(10) . . . . ?
C43 S2 C35B C44B -105.5(9) . . . . ?
C43 S2 C35B C33B 125.4(8) . . . . ?
C43 S2 C35B C36 16.2(6) . . . . ?
C33 C35 C36 C37 -49.7(10) . . . . ?
C44 C35 C36 C37 74.2(11) . . . . ?
S2 C35 C36 C37 -169.1(5) . . . . ?
C33 C35 C36 C42 147.5(7) . . . . ?
C44 C35 C36 C42 -88.7(11) . . . . ?
S2 C35 C36 C42 28.0(8) . . . . ?
C44B C35B C36 C37 -72.0(10) . . . . ?
C33B C35B C36 C37 54.1(10) . . . . ?
S2 C35B C36 C37 169.6(5) . . . . ?
C44B C35B C36 C42 97.1(10) . . . . ?
C33B C35B C36 C42 -136.7(7) . . . . ?
S2 C35B C36 C42 -21.3(8) . . . . ?
C42 C36 C37 C38 173.4(5) . . . . ?
C35 C36 C37 C38 15.3(9) . . . . ?
C35B C36 C37 C38 -20.1(9) . . . . ?
C42 C36 C37 C41 -2.5(10) . . . . ?
C35 C36 C37 C41 -160.6(7) . . . . ?
C35B C36 C37 C41 164.0(7) . . . . ?
C31 C32 C38 C37 -175.1(5) . . . . ?
C33B C32 C38 C37 -16.8(8) . . . . ?
C33 C32 C38 C37 19.1(8) . . . . ?
C31 C32 C38 C39 0.1(10) . . . . ?
C33B C32 C38 C39 158.5(7) . . . . ?
C33 C32 C38 C39 -165.7(6) . . . . ?
C36 C37 C38 C32 0.4(8) . . . . ?
C41 C37 C38 C32 177.1(5) . . . . ?
C36 C37 C38 C39 -175.6(5) . . . . ?
C41 C37 C38 C39 1.1(6) . . . . ?
C32 C38 C39 F2 84.5(6) . . . . ?
C37 C38 C39 F2 -99.9(5) . . . . ?
C32 C38 C39 F3 -37.1(8) . . . . ?
C37 C38 C39 F3 138.6(4) . . . . ?
C32 C38 C39 C40 -157.8(5) . . . . ?
C37 C38 C39 C40 17.8(6) . . . . ?
F2 C39 C40 F4 -34.4(6) . . . . ?
F3 C39 C40 F4 82.7(6) . . . . ?
C38 C39 C40 F4 -154.5(4) . . . . ?
F2 C39 C40 F5 -153.9(4) . . . . ?
F3 C39 C40 F5 -36.8(6) . . . . ?
C38 C39 C40 F5 85.9(5) . . . . ?
F2 C39 C40 C41 90.5(5) . . . . ?
F3 C39 C40 C41 -152.4(4) . . . . ?
C38 C39 C40 C41 -29.7(5) . . . . ?
C36 C37 C41 F7 32.8(8) . . . . ?
C38 C37 C41 F7 -143.5(4) . . . . ?
C36 C37 C41 F6 -87.7(7) . . . . ?
C38 C37 C41 F6 96.0(5) . . . . ?
C36 C37 C41 C40 156.5(6) . . . . ?
C38 C37 C41 C40 -19.8(5) . . . . ?
F4 C40 C41 F7 -80.2(6) . . . . ?
F5 C40 C41 F7 38.9(5) . . . . ?
C39 C40 C41 F7 154.9(4) . . . . ?
F4 C40 C41 F6 36.8(6) . . . . ?
F5 C40 C41 F6 156.0(4) . . . . ?
C39 C40 C41 F6 -88.0(5) . . . . ?
F4 C40 C41 C37 155.3(5) . . . . ?
F5 C40 C41 C37 -85.6(5) . . . . ?
C39 C40 C41 C37 30.4(6) . . . . ?
C37 C36 C42 C43 -176.1(6) . . . . ?
C35 C36 C42 C43 -17.0(8) . . . . ?
C35B C36 C42 C43 17.2(8) . . . . ?
C36 C42 C43 C45 176.4(5) . . . . ?
C36 C42 C43 S2 -3.4(6) . . . . ?
C35 S2 C43 C42 18.1(6) . . . . ?
C35B S2 C43 C42 -9.1(6) . . . . ?
C35 S2 C43 C45 -161.7(5) . . . . ?
C35B S2 C43 C45 171.1(6) . . . . ?
C42 C43 C45 C46 11.4(8) . . . . ?
S2 C43 C45 C46 -168.8(4) . . . . ?
C42 C43 C45 C49 -167.6(5) . . . . ?
S2 C43 C45 C49 12.2(6) . . . . ?
C49 C45 C46 C47 -0.9(7) . . . . ?
C43 C45 C46 C47 -179.9(5) . . . . ?
C45 C46 C47 C48 0.1(8) . . . . ?
C49 N11 C48 C47 -1.4(6) . . . . ?
Y1 N11 C48 C47 177.2(3) 2 . . . ?
C46 C47 C48 N11 1.1(7) . . . . ?
C48 N11 C49 C45 0.5(7) . . . . ?
Y1 N11 C49 C45 -178.2(3) 2 . . . ?
C46 C45 C49 N11 0.6(7) . . . . ?
C43 C45 C49 N11 179.7(4) . . . . ?
C17 N7 B1 N4 118.7(5) . . . . ?
N8 N7 B1 N4 -57.9(5) . . . . ?
C17 N7 B1 N1 -124.9(5) . . . . ?
N8 N7 B1 N1 58.5(5) . . . . ?
C9 N4 B1 N7 -124.4(5) . . . . ?
N5 N4 B1 N7 63.4(5) . . . . ?
C9 N4 B1 N1 118.1(5) . . . . ?
N5 N4 B1 N1 -54.1(5) . . . . ?
C1 N1 B1 N7 124.1(5) . . . . ?
N2 N1 B1 N7 -66.2(5) . . . . ?
C1 N1 B1 N4 -117.1(5) . . . . ?
N2 N1 B1 N4 52.6(5) . . . . ?
C55 C50 C51 C52 1.1(6) . . . . ?
B2 C50 C51 C52 173.9(4) . . . . ?
C50 C51 C52 C53 -1.5(7) . . . . ?
C50 C51 C52 C56 175.9(4) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C56 C52 C53 C54 -176.9(4) . . . . ?
C52 C53 C54 C55 0.9(7) . . . . ?
C52 C53 C54 C57 -176.7(5) . . . . ?
C53 C54 C55 C50 -1.2(7) . . . . ?
C57 C54 C55 C50 176.4(5) . . . . ?
C51 C50 C55 C54 0.2(6) . . . . ?
B2 C50 C55 C54 -173.0(4) . . . . ?
C53 C52 C56 F8 110.9(6) . . . . ?
C51 C52 C56 F8 -66.4(6) . . . . ?
C53 C52 C56 F9C -111.1(5) . . . . ?
C51 C52 C56 F9C 71.6(6) . . . . ?
C53 C52 C56 F10 -21.9(6) . . . . ?
C51 C52 C56 F10 160.8(5) . . . . ?
C53 C52 C56 F8B -166.0(8) . . . . ?
C51 C52 C56 F8B 16.7(9) . . . . ?
C53 C52 C56 F10B 66.0(9) . . . . ?
C51 C52 C56 F10B -111.3(9) . . . . ?
C53 C52 C56 F10C 13.3(6) . . . . ?
C51 C52 C56 F10C -164.1(5) . . . . ?
C53 C52 C56 F9B -48.9(8) . . . . ?
C51 C52 C56 F9B 133.8(8) . . . . ?
C53 C52 C56 F8C 130.5(5) . . . . ?
C51 C52 C56 F8C -46.8(6) . . . . ?
C53 C52 C56 F9 -133.2(5) . . . . ?
C51 C52 C56 F9 49.5(6) . . . . ?
C55 C54 C57 F11 153.2(5) . . . . ?
C53 C54 C57 F11 -29.2(7) . . . . ?
C55 C54 C57 F13 33.7(7) . . . . ?
C53 C54 C57 F13 -148.7(5) . . . . ?
C55 C54 C57 F12 -86.8(6) . . . . ?
C53 C54 C57 F12 90.8(6) . . . . ?
C63 C58 C59 C60 -1.8(6) . . . . ?
B2 C58 C59 C60 -174.9(4) . . . . ?
C58 C59 C60 C61 -0.2(7) . . . . ?
C58 C59 C60 C64 178.6(4) . . . . ?
C59 C60 C61 C62 1.9(7) . . . . ?
C64 C60 C61 C62 -176.9(5) . . . . ?
C60 C61 C62 C63 -1.5(8) . . . . ?
C60 C61 C62 C65 178.1(5) . . . . ?
C61 C62 C63 C58 -0.6(8) . . . . ?
C65 C62 C63 C58 179.7(5) . . . . ?
C59 C58 C63 C62 2.2(7) . . . . ?
B2 C58 C63 C62 175.0(4) . . . . ?
C61 C60 C64 F16C 108.4(9) . . . . ?
C59 C60 C64 F16C -70.5(9) . . . . ?
C61 C60 C64 F14 -76.5(11) . . . . ?
C59 C60 C64 F14 104.6(10) . . . . ?
C61 C60 C64 F14B -116.1(7) . . . . ?
C59 C60 C64 F14B 65.1(8) . . . . ?
C61 C60 C64 F15B 14.8(8) . . . . ?
C59 C60 C64 F15B -164.1(6) . . . . ?
C61 C60 C64 F16B 139.4(6) . . . . ?
C59 C60 C64 F16B -39.4(8) . . . . ?
C61 C60 C64 F15C -19.1(9) . . . . ?
C59 C60 C64 F15C 162.0(8) . . . . ?
C61 C60 C64 F16 164.3(8) . . . . ?
C59 C60 C64 F16 -14.6(10) . . . . ?
C61 C60 C64 F15 53.2(10) . . . . ?
C59 C60 C64 F15 -125.7(9) . . . . ?
C61 C60 C64 F14C -104.3(8) . . . . ?
C59 C60 C64 F14C 76.8(8) . . . . ?
C61 C62 C65 F17B -86.3(13) . . . . ?
C63 C62 C65 F17B 93.3(12) . . . . ?
C61 C62 C65 F19 82.3(9) . . . . ?
C63 C62 C65 F19 -98.0(9) . . . . ?
C61 C62 C65 F18B 141.9(10) . . . . ?
C63 C62 C65 F18B -38.5(11) . . . . ?
C61 C62 C65 F17 -41.3(9) . . . . ?
C63 C62 C65 F17 138.3(7) . . . . ?
C61 C62 C65 F18 -155.1(6) . . . . ?
C63 C62 C65 F18 24.5(9) . . . . ?
C61 C62 C65 F19B 38.6(10) . . . . ?
C63 C62 C65 F19B -141.8(8) . . . . ?
C71 C66 C67 C68 0.6(6) . . . . ?
B2 C66 C67 C68 169.4(4) . . . . ?
C66 C67 C68 C69 -0.5(7) . . . . ?
C66 C67 C68 C73 -177.3(4) . . . . ?
C67 C68 C69 C70 -0.4(7) . . . . ?
C73 C68 C69 C70 176.5(4) . . . . ?
C68 C69 C70 C71 1.1(7) . . . . ?
C68 C69 C70 C74 -175.7(4) . . . . ?
C69 C70 C71 C66 -1.0(7) . . . . ?
C74 C70 C71 C66 175.8(4) . . . . ?
C67 C66 C71 C70 0.1(6) . . . . ?
B2 C66 C71 C70 -169.3(4) . . . . ?
C69 C68 C73 F20 169.6(5) . . . . ?
C67 C68 C73 F20 -13.5(7) . . . . ?
C69 C68 C73 F21 46.9(6) . . . . ?
C67 C68 C73 F21 -136.2(5) . . . . ?
C69 C68 C73 F22 -70.4(6) . . . . ?
C67 C68 C73 F22 106.6(5) . . . . ?
C71 C70 C74 F25C -144.7(9) . . . . ?
C69 C70 C74 F25C 32.2(11) . . . . ?
C71 C70 C74 F23B 47.5(8) . . . . ?
C69 C70 C74 F23B -135.7(7) . . . . ?
C71 C70 C74 F25 -109.9(9) . . . . ?
C69 C70 C74 F25 66.9(9) . . . . ?
C71 C70 C74 F23 18.4(10) . . . . ?
C69 C70 C74 F23 -164.8(8) . . . . ?
C71 C70 C74 F24C 92.7(8) . . . . ?
C69 C70 C74 F24C -90.5(8) . . . . ?
C71 C70 C74 F23C -17.7(9) . . . . ?
C69 C70 C74 F23C 159.2(7) . . . . ?
C71 C70 C74 F24B 171.8(7) . . . . ?
C69 C70 C74 F24B -11.3(9) . . . . ?
C71 C70 C74 F25B -71.3(7) . . . . ?
C69 C70 C74 F25B 105.5(7) . . . . ?
C71 C70 C74 F24 136.0(7) . . . . ?
C69 C70 C74 F24 -47.2(8) . . . . ?
C80 C75 C76 C77 -0.1(6) . . . . ?
B2 C75 C76 C77 -170.6(4) . . . . ?
C75 C76 C77 C78 -0.8(7) . . . . ?
C75 C76 C77 C81 178.0(4) . . . . ?
C76 C77 C78 C79 1.0(7) . . . . ?
C81 C77 C78 C79 -177.8(4) . . . . ?
C77 C78 C79 C80 -0.3(7) . . . . ?
C77 C78 C79 C82 179.7(4) . . . . ?
C78 C79 C80 C75 -0.6(7) . . . . ?
C82 C79 C80 C75 179.3(4) . . . . ?
C76 C75 C80 C79 0.8(6) . . . . ?
B2 C75 C80 C79 170.7(4) . . . . ?
C78 C77 C81 F28 -17.9(6) . . . . ?
C76 C77 C81 F28 163.3(4) . . . . ?
C78 C77 C81 F26 -139.9(5) . . . . ?
C76 C77 C81 F26 41.3(6) . . . . ?
C78 C77 C81 F27 101.6(5) . . . . ?
C76 C77 C81 F27 -77.2(5) . . . . ?
C78 C79 C82 F29 115.1(10) . . . . ?
C80 C79 C82 F29 -64.8(11) . . . . ?
C78 C79 C82 F31B -175.0(9) . . . . ?
C80 C79 C82 F31B 5.1(10) . . . . ?
C78 C79 C82 F30B -45.8(11) . . . . ?
C80 C79 C82 F30B 134.3(10) . . . . ?
C78 C79 C82 F31C 30.9(6) . . . . ?
C80 C79 C82 F31C -149.0(5) . . . . ?
C78 C79 C82 F30C -88.2(5) . . . . ?
C80 C79 C82 F30C 91.9(5) . . . . ?
C78 C79 C82 F29C 151.9(5) . . . . ?
C80 C79 C82 F29C -28.0(6) . . . . ?
C78 C79 C82 F31 -4.8(8) . . . . ?
C80 C79 C82 F31 175.3(7) . . . . ?
C78 C79 C82 F30 -119.1(9) . . . . ?
C80 C79 C82 F30 61.0(9) . . . . ?
C78 C79 C82 F29B 67.0(8) . . . . ?
C80 C79 C82 F29B -113.0(8) . . . . ?
C63 C58 B2 C75 145.5(4) . . . . ?
C59 C58 B2 C75 -42.1(5) . . . . ?
C63 C58 B2 C66 31.9(6) . . . . ?
C59 C58 B2 C66 -155.7(4) . . . . ?
C63 C58 B2 C50 -89.4(5) . . . . ?
C59 C58 B2 C50 83.0(5) . . . . ?
C80 C75 B2 C58 153.1(4) . . . . ?
C76 C75 B2 C58 -37.3(5) . . . . ?
C80 C75 B2 C66 -84.3(5) . . . . ?
C76 C75 B2 C66 85.2(4) . . . . ?
C80 C75 B2 C50 35.2(6) . . . . ?
C76 C75 B2 C50 -155.3(4) . . . . ?
C67 C66 B2 C58 31.0(6) . . . . ?
C71 C66 B2 C58 -160.6(4) . . . . ?
C67 C66 B2 C75 -88.7(5) . . . . ?
C71 C66 B2 C75 79.7(4) . . . . ?
C67 C66 B2 C50 148.3(4) . . . . ?
C71 C66 B2 C50 -43.3(5) . . . . ?
C51 C50 B2 C58 -96.3(5) . . . . ?
C55 C50 B2 C58 76.2(5) . . . . ?
C51 C50 B2 C75 25.9(6) . . . . ?
C55 C50 B2 C75 -161.6(4) . . . . ?
C51 C50 B2 C66 139.5(4) . . . . ?
C55 C50 B2 C66 -48.0(5) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 2 (NB212)                                     #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

####################################################################### 
# 
# 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_nb266laser660nm
_database_code_depnum_ccdc_archive 'CCDC 2221723'
loop_
_audit_author_name
_audit_author_address
'Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), France
France
;
_audit_update_record             
;
2022-11-23 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;

_shelx_SHELXL_version_number     2017/1

_chemical_formula_moiety         
'C98 H70 B2 Dy2 F14 N22 S4, 2(C32 H12 B F24), H2O'
_chemical_formula_sum            'C162 H96 B4 Dy2 F62 N22 S4 O1'
_chemical_formula_weight         4023.07
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C162 H96 B4 Dy2 F62 N22 O S4'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.7214(14)
_cell_length_b                   17.9382(11)
_cell_length_c                   17.1947(12)
_cell_angle_alpha                84.845(5)
_cell_angle_beta                 66.873(7)
_cell_angle_gamma                63.672(7)
_cell_volume                     4228.8(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12319
_cell_measurement_temperature    90.0(6)
_cell_measurement_theta_max      23.8410
_cell_measurement_theta_min      2.9730
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1994
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 2 -24 0.0492
22 18 7 0.0968
16 17 -8 0.0836
-2 14 14 0.0537
6 -17 -4 0.0936
-1 -11 -19 0.0534
-10 12 -17 0.0630
6 1 24 0.0628
-15 -23 2 0.0759
21 1 5 0.0534
9 3 -17 0.0487
-16 1 -21 0.0498
-3 6 19 0.0441
-13 -16 -20 0.0522
-20 -5 2 0.0844

_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.099
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.4953 1.8487 -23.9197 -0.0012 -0.0092 1.0000
22.4443 17.5267 7.3077 0.3274 0.9281 -0.1774
16.0924 17.2072 -7.7028 0.2999 0.8466 0.4397
-1.7429 14.0314 14.4652 0.8109 -0.2851 -0.5110
6.0657 -17.3764 -3.6494 -0.9421 0.3326 0.0433
-1.0009 -10.5112 -19.2568 -0.6441 0.2257 0.7309
-9.7160 12.3160 -17.1881 0.5816 -0.2073 0.7866
6.3723 0.5204 24.0356 0.1324 -0.0444 -0.9902
-14.7057 -23.4707 2.0941 -0.6669 -0.7032 -0.2464
21.2072 1.4260 4.7512 -0.3778 0.9091 -0.1755
9.0022 2.7162 -16.6450 -0.2674 0.6477 0.7134
-15.9021 0.9454 -21.3746 0.1811 -0.4318 0.8836
-3.1909 6.0173 18.6514 0.5375 -0.4096 -0.7371
-13.2873 -15.8156 -20.2000 -0.6024 -0.3258 0.7287
-20.0429 -4.6369 2.0579 0.2828 -0.9507 -0.1270

_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61798
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.067
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      90.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00   3.00   1.00   30.00    --  -28.40 -38.00 -90.00   42
  2  ω    -84.00 -56.00   1.00   30.00    --  -28.40 -38.00 -90.00   28
  3  ω    -95.00  45.00   1.00   30.00    --  -28.40  19.00 -90.00  140
  4  ω    -84.00   6.00   1.00   30.00    --  -28.40 117.00-135.00   90
  5  ω   -109.00 -24.00   1.00   30.00    --  -28.40 162.00  14.00   85
  6  ω    -99.00  -7.00   1.00   30.00    --  -28.40 -57.00 -90.00   92
  7  ω    -99.00  -5.00   1.00   30.00    --  -28.40 -57.00  90.00   94
  8  ω     15.00  44.00   1.00   30.00    --  -28.40-147.00  48.86   29
  9  ω    -28.00  42.00   1.00   30.00    --  -28.40  57.00 -30.00   70
 10  ω    -52.00  42.00   1.00   30.00    --  -28.40  57.00  60.00   94
 11  ω    -99.00  -5.00   1.00   30.00    --  -28.40 -57.00-180.00   94
 12  ω    -96.00  -5.00   1.00   30.00    --  -28.40 -57.00  30.00   91
 13  ω    -15.00  15.00   1.00   30.00    --   29.50 106.00  29.91   30
 14  ω    -30.00  -1.00   1.00   30.00    --   29.50 125.00 171.68   29
 15  ω    -15.00  15.00   1.00   30.00    --   29.50 101.00-128.18   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0231642000
_diffrn_orient_matrix_UB_12      0.0438824000
_diffrn_orient_matrix_UB_13      0.0107001000
_diffrn_orient_matrix_UB_21      0.0460221000
_diffrn_orient_matrix_UB_22      -0.0001261000
_diffrn_orient_matrix_UB_23      -0.0140449000
_diffrn_orient_matrix_UB_31      0.0005876000
_diffrn_orient_matrix_UB_32      0.0064269000
_diffrn_orient_matrix_UB_33      -0.0414922000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10032
_reflns_number_total             14865
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         14865
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+2.3430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          
;Structure of the photoinduced open form after 6h30 of irradiation with 660nm at 2.5mW. 
The cell vectors of open form were selected accordingly to the cell vectors definition 
of the close form to allow for direct comparision. 
The closed form was deposited separetely, CCDC 2207245. 
Presence of a disordered water molecule has been masked using BYPASS method 
(Sluis & Spek, 1990) implemented in OLEX2, a.k.a. SQUEEZE.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F29A-F30A
 2.3 with sigma of 0.01
 F29A-F31A
 2.3 with sigma of 0.01
 F31A-F30A
 2.3 with sigma of 0.01
 F29-C81 \\sim F30A-C81 \\sim F30-C81 \\sim F29A-C81 \\sim F31A-C81 \\sim
F31-C81
 with sigma of 0.002
 F28A-C80 \\sim F28-C80 \\sim F27A-C80 \\sim F27-C80 \\sim F26A-C80 \\sim
F26-C80
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
F29A \\sim F29 \\sim F30A \\sim F30 \\sim F31A \\sim F31: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
F28 \\sim F28A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
F31 \\sim F30A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F24A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F23A)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F25A) \\sim Ueq, Uanis(F31) \\sim Ueq,
Uanis(F31A) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F30A) \\sim Ueq, Uanis(F29)
\\sim Ueq, Uanis(F29A) \\sim Ueq, Uanis(F28A) \\sim Ueq, Uanis(F28) \\sim Ueq,
Uanis(F27A) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F26A) \\sim Ueq, Uanis(F26)
\\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(F12) \\sim Ueq: with sigma of 0.0025 and sigma for terminal atoms of 0.005
4. Others
 Sof(F24A)=Sof(F23A)=Sof(F25A)=1-FVAR(1)
 Sof(F25)=Sof(F24)=Sof(F23)=FVAR(1)
 Sof(F27)=Sof(F26)=Sof(F28)=1-FVAR(2)
 Sof(F27A)=Sof(F28A)=Sof(F26A)=FVAR(2)
 Sof(F29)=Sof(F31)=Sof(F30)=1-FVAR(3)
 Sof(F30A)=Sof(F29A)=Sof(F31A)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 B1(H1A)
5.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C25(H25), C63(H63), C49(H49), C26(H26), C16(H16), C47(H47),
 C48(H48), C10(H10), C8(H8), C43(H43), C1(H1), C18(H18), C27(H27), C67(H67),
 C2(H2), C45(H45), C59(H59), C9(H9), C17(H17), C31(H31), C21(H21), C55(H55),
 C51(H51), C75(H75), C5(H5), C53(H53), C71(H71), C23(H23), C22(H22), C24(H24),
 C69(H69), C13(H13), C15(H15), C7(H7), C77(H77), C14(H14), C61(H61), C6(H6),
 C79(H79)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Dy1 Dy 0.28686(2) 0.75882(2) 0.05287(2) 0.02855(11) Uani 1 1 d . . . . .
S2 S 0.44971(14) 1.23325(12) -0.18243(11) 0.0422(5) Uani 1 1 d . . . . .
S1 S 0.42582(14) 0.94964(11) -0.20646(12) 0.0413(5) Uani 1 1 d . . . . .
F1 F 0.3869(3) 0.8090(2) 0.0199(2) 0.0341(9) Uani 1 1 d . . . . .
F19 F -0.0952(3) 1.5004(3) 0.0404(3) 0.0570(12) Uani 1 1 d . . . . .
F17 F -0.2290(3) 1.6122(2) 0.0837(2) 0.0458(11) Uani 1 1 d . . . . .
F20 F 0.1063(3) 1.2263(3) -0.0182(2) 0.0576(12) Uani 1 1 d . . . . .
F18 F -0.1132(3) 1.5992(3) 0.1168(3) 0.0583(12) Uani 1 1 d . . . . .
F15 F -0.4459(3) 1.4701(3) 0.3953(3) 0.0540(12) Uani 1 1 d . . . . .
F22 F 0.0605(3) 1.1462(3) 0.0689(2) 0.0552(12) Uani 1 1 d . . . . .
F7 F 0.4682(3) 1.2435(3) -0.4980(3) 0.0608(13) Uani 1 1 d . . . . .
N10 N 0.2054(4) 0.8761(3) -0.0289(3) 0.0301(13) Uani 1 1 d . . . . .
F16 F -0.4695(3) 1.5956(3) 0.4158(3) 0.0643(13) Uani 1 1 d . . . . .
F21 F 0.2123(3) 1.1106(3) 0.0010(3) 0.0606(13) Uani 1 1 d . . . . .
F3 F 0.3790(4) 1.0418(3) -0.4793(3) 0.0589(12) Uani 1 1 d . . . . .
F2 F 0.2438(3) 1.1486(3) -0.4062(3) 0.0581(12) Uani 1 1 d . . . . .
N5 N 0.1156(4) 0.7996(3) 0.1450(3) 0.0310(13) Uani 1 1 d . . . . .
F14 F -0.4814(3) 1.5580(3) 0.3071(3) 0.0618(13) Uani 1 1 d . . . . .
F11 F -0.2180(4) 1.1447(3) 0.3184(3) 0.0750(15) Uani 1 1 d . . . . .
F4 F 0.3073(4) 1.2252(3) -0.5324(3) 0.0729(15) Uani 1 1 d . . . . .
F6 F 0.3150(3) 1.3056(3) -0.4218(3) 0.0622(13) Uani 1 1 d . . . . .
F5 F 0.4574(4) 1.1317(3) -0.5666(3) 0.0769(15) Uani 1 1 d . . . . .
N6 N 0.1915(4) 0.9028(3) 0.1446(3) 0.0300(13) Uani 1 1 d . . . . .
F8 F -0.0263(4) 1.0834(3) 0.5725(3) 0.0737(15) Uani 1 1 d . . . . .
F13 F -0.3248(3) 1.2143(3) 0.4330(3) 0.0706(14) Uani 1 1 d . . . . .
N11 N 0.7092(4) 1.2511(3) -0.2028(3) 0.0312(13) Uani 1 1 d . . . . .
N9 N 0.4450(4) 0.6330(3) 0.0533(3) 0.0351(14) Uani 1 1 d . . . . .
N4 N 0.0632(4) 0.7550(3) 0.1602(3) 0.0337(14) Uani 1 1 d . . . . .
N8 N 0.2740(4) 0.6289(3) 0.1049(3) 0.0363(14) Uani 1 1 d . . . . .
N2 N 0.2217(4) 0.7027(3) -0.0223(3) 0.0318(13) Uani 1 1 d . . . . .
F9 F 0.0967(4) 1.0633(3) 0.4627(3) 0.0791(16) Uani 1 1 d . . . . .
N3 N 0.3812(4) 0.7199(3) -0.1135(3) 0.0315(13) Uani 1 1 d . . . . .
F10 F 0.0291(5) 1.1727(3) 0.5495(3) 0.0884(18) Uani 1 1 d . U . . .
N1 N 0.1463(4) 0.6823(3) 0.0115(3) 0.0346(14) Uani 1 1 d . . . . .
N7 N 0.1983(4) 0.6096(3) 0.1253(3) 0.0384(14) Uani 1 1 d . . . . .
C29 C 0.2607(5) 0.9095(4) -0.0798(4) 0.0333(16) Uani 1 1 d . . . . .
H29 H 0.316607 0.901476 -0.071227 0.040 Uiso 1 1 calc R . . . .
F12 F -0.2292(4) 1.0878(4) 0.4320(4) 0.0983(18) Uani 1 1 d . U . . .
C19 C 0.3453(6) 0.5630(4) 0.1181(4) 0.0388(18) Uani 1 1 d . . . . .
C28 C 0.2417(5) 0.9559(4) -0.1459(4) 0.0334(16) Uani 1 1 d . . . . .
C11 C 0.0600(5) 0.8674(4) 0.2034(4) 0.0311(16) Uani 1 1 d . . . . .
C20 C 0.4379(5) 0.5666(4) 0.0950(4) 0.0366(18) Uani 1 1 d . . . . .
C25 C 0.1224(5) 0.8923(4) -0.0370(4) 0.0345(16) Uani 1 1 d . . . . .
H25 H 0.080911 0.870209 0.000671 0.041 Uiso 1 1 calc R . . . .
C63 C -0.1286(5) 1.4589(4) 0.2139(4) 0.0310(15) Uani 1 1 d . . . . .
H63 H -0.061540 1.442858 0.181476 0.037 Uiso 1 1 calc R . . . .
C49 C 0.7612(5) 1.2765(4) -0.2714(4) 0.0341(17) Uani 1 1 d . . . . .
H49 H 0.808919 1.289773 -0.268152 0.041 Uiso 1 1 calc R . . . .
C46 C 0.6196(5) 1.2446(4) -0.2802(4) 0.0345(17) Uani 1 1 d . . . . .
C50 C -0.0953(5) 1.2841(4) 0.3760(4) 0.0289(15) Uani 1 1 d . . . . .
C26 C 0.0957(5) 0.9400(4) -0.0984(4) 0.0368(17) Uani 1 1 d . . . . .
H26 H 0.036465 0.951268 -0.102503 0.044 Uiso 1 1 calc R . . . .
C66 C 0.0315(5) 1.3112(4) 0.2470(4) 0.0316(16) Uani 1 1 d . . . . .
C16 C 0.2312(5) 0.9537(4) 0.1420(4) 0.0352(17) Uani 1 1 d . . . . .
H16 H 0.295744 0.938279 0.101766 0.042 Uiso 1 1 calc R . . . .
C47 C 0.6757(5) 1.2698(4) -0.3507(4) 0.0382(18) Uani 1 1 d . . . . .
H47 H 0.664060 1.277027 -0.401321 0.046 Uiso 1 1 calc R . . . .
C44 C 0.5404(5) 1.2299(4) -0.2788(4) 0.0377(17) Uani 1 1 d . . . . .
F27 F -0.0254(12) 1.6501(10) 0.4333(8) 0.089(5) Uani 0.57(2) 1 d D U P A 7
C48 C 0.7475(5) 1.2841(4) -0.3463(4) 0.0354(17) Uani 1 1 d . . . . .
H48 H 0.787958 1.299234 -0.394690 0.042 Uiso 1 1 calc R . . . .
C10 C -0.0268(5) 0.8650(4) 0.2571(4) 0.0343(17) Uani 1 1 d . . . . .
H10 H -0.078063 0.903907 0.304090 0.041 Uiso 1 1 calc R . . . .
C8 C 0.4624(5) 0.7289(4) -0.1575(4) 0.0359(17) Uani 1 1 d . . . . .
H8 H 0.492683 0.740679 -0.126817 0.043 Uiso 1 1 calc R . . . .
C58 C -0.1548(5) 1.4200(4) 0.2876(4) 0.0280(15) Uani 1 1 d . . . . .
F25 F 0.3075(14) 1.3229(13) 0.1538(13) 0.081(5) Uani 0.55(2) 1 d . U P B 6
C43 C 0.5222(5) 1.2146(4) -0.3447(4) 0.0345(16) Uani 1 1 d . . . . .
H43 H 0.562490 1.212179 -0.402596 0.041 Uiso 1 1 calc R . . . .
C1 C 0.1290(5) 0.6612(4) -0.0508(4) 0.0387(17) Uani 1 1 d . . . . .
H1 H 0.079898 0.644853 -0.043349 0.046 Uiso 1 1 calc R . . . .
C32 C 0.3803(5) 1.0558(4) -0.3099(4) 0.0344(16) Uani 1 1 d . . . . .
C3 C 0.2518(5) 0.6930(4) -0.1067(4) 0.0305(16) Uani 1 1 d . . . . .
C18 C 0.3167(6) 0.5005(4) 0.1489(4) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.353167 0.447896 0.164206 0.053 Uiso 1 1 calc R . . . .
C27 C 0.1564(5) 0.9704(4) -0.1529(4) 0.0375(17) Uani 1 1 d . . . . .
H27 H 0.139894 1.002029 -0.196371 0.045 Uiso 1 1 calc R . . . .
C12 C 0.0991(5) 0.9259(4) 0.2013(4) 0.0280(15) Uani 1 1 d . . . . .
C67 C 0.0381(5) 1.2672(4) 0.1787(4) 0.0299(15) Uani 1 1 d . . . . .
H67 H -0.019705 1.269444 0.178566 0.036 Uiso 1 1 calc R . . . .
C2 C 0.1944(5) 0.6672(4) -0.1273(4) 0.0372(17) Uani 1 1 d . . . . .
H2 H 0.199399 0.656233 -0.182535 0.045 Uiso 1 1 calc R . . . .
C45 C 0.6411(5) 1.2352(4) -0.2086(4) 0.0336(16) Uani 1 1 d . . . . .
H45 H 0.604871 1.216141 -0.160745 0.040 Uiso 1 1 calc R . . . .
C59 C -0.2547(5) 1.4473(4) 0.3326(4) 0.0330(16) Uani 1 1 d . . . . .
H59 H -0.276469 1.424009 0.383915 0.040 Uiso 1 1 calc R . . . .
C9 C -0.0215(5) 0.7937(4) 0.2269(4) 0.0367(17) Uani 1 1 d . . . . .
H9 H -0.070268 0.774812 0.249681 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2231(6) 0.5322(4) 0.1521(4) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.183008 0.504270 0.170174 0.053 Uiso 1 1 calc R . . . .
C31 C 0.2993(5) 1.0396(4) -0.2652(4) 0.0319(16) Uani 1 1 d . . . . .
H31 H 0.241956 1.064249 -0.276141 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3380(5) 0.7031(4) -0.1578(4) 0.0339(17) Uani 1 1 d . . . . .
C74 C -0.0813(5) 1.4264(4) 0.3896(4) 0.0350(17) Uani 1 1 d . . . . .
C62 C -0.1957(5) 1.5196(4) 0.1860(4) 0.0320(16) Uani 1 1 d . . . . .
C21 C 0.5147(6) 0.5063(4) 0.1147(4) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.508970 0.460089 0.143561 0.054 Uiso 1 1 calc R . . . .
C55 C -0.1556(5) 1.2526(4) 0.3688(4) 0.0313(16) Uani 1 1 d . . . . .
H55 H -0.192062 1.279390 0.335194 0.038 Uiso 1 1 calc R . . . .
C51 C -0.0419(5) 1.2390(4) 0.4251(4) 0.0317(16) Uani 1 1 d . . . . .
H51 H 0.000934 1.256734 0.431941 0.038 Uiso 1 1 calc R . . . .
C68 C 0.1254(5) 1.2212(4) 0.1122(4) 0.0344(16) Uani 1 1 d . . . . .
C30 C 0.3106(5) 0.9854(4) -0.2047(4) 0.0375(17) Uani 1 1 d . . . . .
C75 C -0.0473(5) 1.4852(4) 0.3603(4) 0.0365(17) Uani 1 1 d . . . . .
H75 H -0.006255 1.478940 0.301882 0.044 Uiso 1 1 calc R . . . .
F29 F -0.2093(7) 1.5579(4) 0.6697(3) 0.085(2) Uani 0.806(7) 1 d D U P C 13
C5 C 0.3755(5) 0.6957(5) -0.2454(4) 0.0438(19) Uani 1 1 d . . . . .
H5 H 0.343637 0.685151 -0.275225 0.053 Uiso 1 1 calc R . . . .
C53 C -0.1120(5) 1.1422(4) 0.4568(4) 0.0329(16) Uani 1 1 d . . . . .
H53 H -0.118242 1.095627 0.484517 0.039 Uiso 1 1 calc R . . . .
C57 C -0.2333(6) 1.1589(5) 0.3988(5) 0.046(2) Uani 1 1 d . . . . .
C71 C 0.1200(5) 1.3035(4) 0.2427(5) 0.0380(17) Uani 1 1 d . . . . .
H71 H 0.120511 1.331102 0.287073 0.046 Uiso 1 1 calc R . . . .
C39 C 0.4056(5) 1.1794(5) -0.3764(5) 0.0424(18) Uani 1 1 d . . . . .
C54 C -0.1646(5) 1.1840(4) 0.4086(4) 0.0329(16) Uani 1 1 d . . . . .
C23 C 0.6060(5) 0.5820(5) 0.0482(4) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.664044 0.588013 0.031164 0.057 Uiso 1 1 calc R . . . .
C35 C 0.3791(5) 1.1175(4) -0.3727(4) 0.0359(17) Uani 1 1 d . . . . .
C22 C 0.5970(6) 0.5153(5) 0.0917(5) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.648940 0.475611 0.105576 0.064 Uiso 1 1 calc R . . . .
C24 C 0.5283(5) 0.6395(4) 0.0301(4) 0.0397(18) Uani 1 1 d . . . . .
H24 H 0.533965 0.685329 0.000279 0.048 Uiso 1 1 calc R . . . .
C33 C 0.4561(5) 1.0101(4) -0.2851(4) 0.0387(17) Uani 1 1 d . . . . .
C40 C 0.2979(6) 1.2057(5) -0.1781(5) 0.051(2) Uani 1 1 d . . . . .
H40A H 0.313558 1.147847 -0.164755 0.076 Uiso 1 1 calc GR . . . .
H40B H 0.255625 1.222205 -0.209405 0.076 Uiso 1 1 calc GR . . . .
H40C H 0.264344 1.242704 -0.125215 0.076 Uiso 1 1 calc GR . . . .
C65 C -0.1590(6) 1.5569(4) 0.1076(5) 0.0413(18) Uani 1 1 d . . . . .
C69 C 0.2112(5) 1.2154(4) 0.1089(5) 0.0406(18) Uani 1 1 d . . . . .
H69 H 0.270857 1.184270 0.062555 0.049 Uiso 1 1 calc R . . . .
C70 C 0.2083(5) 1.2563(4) 0.1748(5) 0.047(2) Uani 1 1 d . . . . .
C13 C 0.0451(5) 1.0004(4) 0.2557(4) 0.0345(17) Uani 1 1 d . . . . .
H13 H -0.019774 1.015363 0.294857 0.041 Uiso 1 1 calc R . . . .
C52 C -0.0495(5) 1.1701(4) 0.4636(4) 0.0343(17) Uani 1 1 d . . . . .
C15 C 0.1838(5) 1.0280(4) 0.1946(4) 0.0395(18) Uani 1 1 d . . . . .
H15 H 0.215586 1.061417 0.191964 0.047 Uiso 1 1 calc R . . . .
C34 C 0.5547(5) 1.0063(4) -0.3165(5) 0.0440(19) Uani 1 1 d . . . . .
H34A H 0.554406 1.045321 -0.279918 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.572474 1.021713 -0.374899 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.602030 0.949378 -0.315487 0.066 Uiso 1 1 calc GR . . . .
C37 C 0.3733(6) 1.1775(5) -0.5009(5) 0.0449(19) Uani 1 1 d . . . . .
C42 C 0.4369(5) 1.2026(4) -0.3184(4) 0.0383(17) Uani 1 1 d . . . . .
C7 C 0.5038(6) 0.7217(5) -0.2452(4) 0.0466(19) Uani 1 1 d . . . . .
H7 H 0.561010 0.728790 -0.274226 0.056 Uiso 1 1 calc R . . . .
C77 C -0.1285(5) 1.5639(4) 0.4973(4) 0.0413(18) Uani 1 1 d . . . . .
H77 H -0.145070 1.610056 0.533392 0.050 Uiso 1 1 calc R . . . .
C14 C 0.0887(5) 1.0513(4) 0.2508(4) 0.0401(19) Uani 1 1 d . . . . .
H14 H 0.053260 1.102557 0.286247 0.048 Uiso 1 1 calc R . . . .
C56 C 0.0117(7) 1.1232(5) 0.5119(5) 0.050(2) Uani 1 1 d . . . . .
C41 C 0.3881(5) 1.2121(4) -0.2306(5) 0.0418(18) Uani 1 1 d . . . . .
C60 C -0.3243(5) 1.5077(4) 0.3050(4) 0.0338(16) Uani 1 1 d . . . . .
C72 C 0.1257(5) 1.1753(5) 0.0418(4) 0.0430(19) Uani 1 1 d . . . . .
C61 C -0.2947(5) 1.5445(4) 0.2313(4) 0.0329(16) Uani 1 1 d . . . . .
H61 H -0.341060 1.585834 0.212315 0.039 Uiso 1 1 calc R . . . .
B2 B -0.0743(6) 1.3591(4) 0.3244(5) 0.0300(18) Uani 1 1 d . . . . .
C6 C 0.4603(6) 0.7040(5) -0.2898(5) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.488081 0.697562 -0.350147 0.059 Uiso 1 1 calc R . . . .
C36 C 0.3429(6) 1.1179(5) -0.4394(5) 0.0449(19) Uani 1 1 d . . . . .
C76 C -0.0700(5) 1.5528(4) 0.4117(5) 0.0405(18) Uani 1 1 d . . . . .
C79 C -0.1399(6) 1.4389(4) 0.4750(4) 0.047(2) Uani 1 1 d . . . . .
H79 H -0.166236 1.400837 0.498572 0.056 Uiso 1 1 calc R . . . .
C64 C -0.4297(5) 1.5325(5) 0.3562(5) 0.047(2) Uani 1 1 d . . . . .
F24 F 0.2993(11) 1.2454(11) 0.2597(11) 0.087(5) Uani 0.55(2) 1 d . U P B 6
C38 C 0.3938(6) 1.2270(5) -0.4514(5) 0.050(2) Uani 1 1 d . . . . .
C78 C -0.1616(6) 1.5053(5) 0.5275(4) 0.049(2) Uani 1 1 d . . . . .
B1 B 0.1094(6) 0.6700(5) 0.1074(5) 0.0365(19) Uani 1 1 d . . . . .
H1A H 0.061259 0.646906 0.122131 0.044 Uiso 1 1 calc R . . . .
C73 C 0.2998(6) 1.2518(6) 0.1770(8) 0.077(3) Uani 1 1 d . . . . .
F23 F 0.3765(10) 1.1863(10) 0.1368(15) 0.103(6) Uani 0.55(2) 1 d . U P B 6
C80 C -0.0416(5) 1.6185(6) 0.3751(4) 0.082(3) Uani 1 1 d D . . . .
F31 F -0.3211(5) 1.5571(5) 0.6279(5) 0.115(3) Uani 0.806(7) 1 d D U P C 13
F30A F -0.1443(13) 1.4718(14) 0.6373(19) 0.145(8) Uani 0.194(7) 1 d D U P C 14
F27A F -0.0547(15) 1.6801(10) 0.4261(9) 0.067(5) Uani 0.43(2) 1 d D U P A 8
F28A F -0.0885(18) 1.6655(17) 0.3259(14) 0.130(8) Uani 0.43(2) 1 d D U P A 8
F26 F 0.0321(7) 1.6010(6) 0.2973(5) 0.055(4) Uani 0.57(2) 1 d D U P A 7
F24A F 0.3341(14) 1.1988(17) 0.2187(15) 0.097(6) Uani 0.45(2) 1 d . U P B 5
F23A F 0.3761(9) 1.2208(11) 0.0894(11) 0.070(5) Uani 0.45(2) 1 d . U P B 5
F25A F 0.2991(17) 1.3202(16) 0.1880(14) 0.072(6) Uani 0.45(2) 1 d . U P B 5
F28 F -0.1148(11) 1.6799(11) 0.3570(12) 0.114(5) Uani 0.57(2) 1 d D U P A 7
F26A F 0.0570(5) 1.5767(9) 0.3397(14) 0.094(7) Uani 0.43(2) 1 d D U P A 8
C81 C -0.2257(7) 1.5153(3) 0.6192(6) 0.100(4) Uani 1 1 d D . . . .
F29A F -0.2789(14) 1.5955(6) 0.6600(12) 0.053(6) Uani 0.194(7) 1 d D U P C 14
F30 F -0.2108(6) 1.4403(4) 0.6538(3) 0.078(2) Uani 0.806(7) 1 d D U P C 13
F31A F -0.2841(13) 1.4749(12) 0.6437(14) 0.062(6) Uani 0.194(7) 1 d D U P C 14


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 F1 2.105(4) . ?
Dy1 N10 2.587(5) . ?
Dy1 N5 2.455(5) . ?
Dy1 N6 2.608(5) . ?
Dy1 N11 2.593(5) 2_675 ?
Dy1 N9 2.609(5) . ?
Dy1 N8 2.489(6) . ?
Dy1 N2 2.486(6) . ?
Dy1 N3 2.645(5) . ?
S2 C44 1.736(7) . ?
S2 C41 1.722(8) . ?
S1 C30 1.728(7) . ?
S1 C33 1.716(7) . ?
F19 C65 1.336(8) . ?
F17 C65 1.340(7) . ?
F20 C72 1.355(8) . ?
F18 C65 1.349(8) . ?
F15 C64 1.331(8) . ?
F22 C72 1.319(8) . ?
F7 C38 1.334(9) . ?
N10 C29 1.319(8) . ?
N10 C25 1.347(8) . ?
F16 C64 1.333(9) . ?
F21 C72 1.339(8) . ?
F3 C36 1.344(9) . ?
F2 C36 1.369(8) . ?
N5 N4 1.371(8) . ?
N5 C11 1.355(8) . ?
F14 C64 1.350(8) . ?
F11 C57 1.330(8) . ?
F4 C37 1.338(8) . ?
F6 C38 1.392(9) . ?
F5 C37 1.350(9) . ?
N6 C16 1.337(9) . ?
N6 C12 1.353(8) . ?
F8 C56 1.323(9) . ?
F13 C57 1.312(8) . ?
N11 C49 1.344(8) . ?
N11 C45 1.330(9) . ?
N9 C20 1.360(9) . ?
N9 C24 1.347(9) . ?
N4 C9 1.341(8) . ?
N4 B1 1.549(9) . ?
N8 N7 1.365(8) . ?
N8 C19 1.336(8) . ?
N2 N1 1.364(8) . ?
N2 C3 1.334(8) . ?
F9 C56 1.325(9) . ?
N3 C8 1.346(8) . ?
N3 C4 1.363(8) . ?
F10 C56 1.331(9) . ?
N1 C1 1.336(8) . ?
N1 B1 1.551(9) . ?
N7 C17 1.356(8) . ?
N7 B1 1.533(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.401(8) . ?
F12 C57 1.334(8) . ?
C19 C20 1.470(10) . ?
C19 C18 1.392(10) . ?
C28 C27 1.386(9) . ?
C28 C30 1.470(10) . ?
C11 C10 1.398(9) . ?
C11 C12 1.453(9) . ?
C20 C21 1.406(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(8) . ?
C63 H63 0.9500 . ?
C63 C58 1.400(8) . ?
C63 C62 1.387(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.380(9) . ?
C46 C47 1.393(9) . ?
C46 C44 1.451(10) . ?
C46 C45 1.389(9) . ?
C50 C55 1.403(9) . ?
C50 C51 1.412(8) . ?
C50 B2 1.636(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.363(9) . ?
C66 C67 1.414(9) . ?
C66 C71 1.397(9) . ?
C66 B2 1.627(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.392(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.364(10) . ?
C44 C43 1.360(9) . ?
F27 C80 1.360(5) . ?
C48 H48 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.377(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(9) . ?
C58 C59 1.399(9) . ?
C58 B2 1.626(9) . ?
F25 C73 1.35(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.426(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(9) . ?
C32 C31 1.414(9) . ?
C32 C35 1.473(9) . ?
C32 C33 1.380(9) . ?
C3 C2 1.398(10) . ?
C3 C4 1.446(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(11) . ?
C27 H27 0.9500 . ?
C12 C13 1.402(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.383(9) . ?
C2 H2 0.9500 . ?
C45 H45 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.405(9) . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.367(9) . ?
C4 C5 1.379(9) . ?
C74 C75 1.378(9) . ?
C74 B2 1.657(10) . ?
C74 C79 1.378(9) . ?
C62 C65 1.482(9) . ?
C62 C61 1.393(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.354(11) . ?
C55 H55 0.9500 . ?
C55 C54 1.392(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(9) . ?
C68 C69 1.371(10) . ?
C68 C72 1.521(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.385(9) . ?
F29 C81 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(9) . ?
C53 C52 1.388(10) . ?
C57 C54 1.475(10) . ?
C71 H71 0.9500 . ?
C71 C70 1.406(10) . ?
C39 C35 1.354(10) . ?
C39 C42 1.456(10) . ?
C39 C38 1.510(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(11) . ?
C23 C24 1.386(9) . ?
C35 C36 1.492(10) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C33 C34 1.490(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.473(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.379(10) . ?
C70 C73 1.511(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(10) . ?
C52 C56 1.491(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 C36 1.542(10) . ?
C37 C38 1.505(11) . ?
C42 C41 1.389(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.379(10) . ?
C77 H77 0.9500 . ?
C77 C76 1.383(10) . ?
C77 C78 1.367(10) . ?
C14 H14 0.9500 . ?
C60 C61 1.390(9) . ?
C60 C64 1.495(10) . ?
C61 H61 0.9500 . ?
C6 H6 0.9500 . ?
C76 C80 1.462(12) . ?
C79 H79 0.9500 . ?
C79 C78 1.385(10) . ?
F24 C73 1.413(19) . ?
C78 C81 1.490(12) . ?
B1 H1A 1.0000 . ?
C73 F23 1.271(14) . ?
C73 F24A 1.210(18) . ?
C73 F23A 1.489(17) . ?
C73 F25A 1.25(3) . ?
C80 F27A 1.359(5) . ?
C80 F28A 1.359(5) . ?
C80 F26 1.358(5) . ?
C80 F28 1.360(5) . ?
C80 F26A 1.360(5) . ?
F31 C81 1.379(5) . ?
F30A C81 1.381(5) . ?
C81 F29A 1.381(5) . ?
C81 F30 1.379(5) . ?
C81 F31A 1.381(5) . ?

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
F1 Dy1 N10 83.80(16) . . ?
F1 Dy1 N5 138.35(16) . . ?
F1 Dy1 N6 74.93(16) . . ?
F1 Dy1 N11 87.05(16) . 2_675 ?
F1 Dy1 N9 76.30(17) . . ?
F1 Dy1 N8 138.98(16) . . ?
F1 Dy1 N2 137.12(15) . . ?
F1 Dy1 N3 76.32(16) . . ?
N10 Dy1 N6 69.62(15) . . ?
N10 Dy1 N11 136.01(15) . 2_675 ?
N10 Dy1 N9 147.79(17) . . ?
N10 Dy1 N3 68.53(15) . . ?
N5 Dy1 N10 80.59(16) . . ?
N5 Dy1 N6 63.45(18) . . ?
N5 Dy1 N11 78.24(17) . 2_675 ?
N5 Dy1 N9 130.60(17) . . ?
N5 Dy1 N8 72.82(18) . . ?
N5 Dy1 N2 72.80(18) . . ?
N5 Dy1 N3 130.85(17) . . ?
N6 Dy1 N9 127.00(16) . . ?
N6 Dy1 N3 130.99(15) . . ?
N11 Dy1 N6 66.44(15) 2_675 . ?
N11 Dy1 N9 68.53(15) 2_675 . ?
N11 Dy1 N3 149.09(16) 2_675 . ?
N9 Dy1 N3 82.17(15) . . ?
N8 Dy1 N10 135.05(19) . . ?
N8 Dy1 N6 124.51(17) . . ?
N8 Dy1 N11 72.84(17) . 2_675 ?
N8 Dy1 N9 63.2(2) . . ?
N8 Dy1 N3 103.11(16) . . ?
N2 Dy1 N10 72.33(17) . . ?
N2 Dy1 N6 125.26(17) . . ?
N2 Dy1 N11 134.53(18) . 2_675 ?
N2 Dy1 N9 106.04(17) . . ?
N2 Dy1 N8 65.56(17) . . ?
N2 Dy1 N3 62.06(18) . . ?
C41 S2 C44 93.0(3) . . ?
C33 S1 C30 92.9(3) . . ?
C29 N10 Dy1 115.1(4) . . ?
C29 N10 C25 118.2(5) . . ?
C25 N10 Dy1 125.1(4) . . ?
N4 N5 Dy1 129.3(4) . . ?
C11 N5 Dy1 123.4(5) . . ?
C11 N5 N4 106.3(5) . . ?
C16 N6 Dy1 123.1(4) . . ?
C16 N6 C12 117.5(6) . . ?
C12 N6 Dy1 119.3(4) . . ?
C49 N11 Dy1 128.0(5) . 2_675 ?
C45 N11 Dy1 114.3(4) . 2_675 ?
C45 N11 C49 117.4(5) . . ?
C20 N9 Dy1 118.7(5) . . ?
C24 N9 Dy1 121.4(4) . . ?
C24 N9 C20 118.4(6) . . ?
N5 N4 B1 119.5(6) . . ?
C9 N4 N5 109.5(6) . . ?
C9 N4 B1 130.7(6) . . ?
N7 N8 Dy1 129.5(4) . . ?
C19 N8 Dy1 123.6(5) . . ?
C19 N8 N7 107.0(6) . . ?
N1 N2 Dy1 128.5(4) . . ?
C3 N2 Dy1 124.5(5) . . ?
C3 N2 N1 106.8(5) . . ?
C8 N3 Dy1 122.2(4) . . ?
C8 N3 C4 118.3(6) . . ?
C4 N3 Dy1 118.7(4) . . ?
N2 N1 B1 118.8(5) . . ?
C1 N1 N2 109.8(5) . . ?
C1 N1 B1 130.1(6) . . ?
N8 N7 B1 118.9(5) . . ?
C17 N7 N8 109.1(6) . . ?
C17 N7 B1 131.7(7) . . ?
N10 C29 H29 118.1 . . ?
N10 C29 C28 123.8(6) . . ?
C28 C29 H29 118.1 . . ?
N8 C19 C20 117.2(6) . . ?
N8 C19 C18 110.8(7) . . ?
C18 C19 C20 131.9(6) . . ?
C29 C28 C30 121.0(6) . . ?
C27 C28 C29 116.3(6) . . ?
C27 C28 C30 122.8(6) . . ?
N5 C11 C10 109.9(6) . . ?
N5 C11 C12 117.6(6) . . ?
C10 C11 C12 132.4(6) . . ?
N9 C20 C19 115.6(6) . . ?
N9 C20 C21 121.5(8) . . ?
C21 C20 C19 122.9(7) . . ?
N10 C25 H25 118.9 . . ?
N10 C25 C26 122.1(7) . . ?
C26 C25 H25 118.9 . . ?
C58 C63 H63 118.4 . . ?
C62 C63 H63 118.4 . . ?
C62 C63 C58 123.2(6) . . ?
N11 C49 H49 118.9 . . ?
N11 C49 C48 122.2(7) . . ?
C48 C49 H49 118.9 . . ?
C47 C46 C44 122.9(6) . . ?
C45 C46 C47 117.0(7) . . ?
C45 C46 C44 120.1(6) . . ?
C55 C50 C51 114.5(6) . . ?
C55 C50 B2 125.4(5) . . ?
C51 C50 B2 119.7(6) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.5(7) . . ?
C27 C26 H26 120.7 . . ?
C67 C66 B2 118.2(6) . . ?
C71 C66 C67 114.9(6) . . ?
C71 C66 B2 126.7(6) . . ?
N6 C16 H16 118.0 . . ?
N6 C16 C15 124.0(7) . . ?
C15 C16 H16 118.0 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(6) . . ?
C48 C47 H47 120.3 . . ?
C46 C44 S2 120.0(5) . . ?
C43 C44 S2 110.5(5) . . ?
C43 C44 C46 129.5(6) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 C49 119.7(7) . . ?
C47 C48 H48 120.1 . . ?
C11 C10 H10 127.6 . . ?
C9 C10 C11 104.9(6) . . ?
C9 C10 H10 127.6 . . ?
N3 C8 H8 118.6 . . ?
N3 C8 C7 122.8(7) . . ?
C7 C8 H8 118.6 . . ?
C63 C58 B2 120.9(6) . . ?
C59 C58 C63 115.2(6) . . ?
C59 C58 B2 123.2(5) . . ?
C44 C43 H43 123.2 . . ?
C44 C43 C42 113.6(6) . . ?
C42 C43 H43 123.2 . . ?
N1 C1 H1 125.8 . . ?
N1 C1 C2 108.5(7) . . ?
C2 C1 H1 125.8 . . ?
C31 C32 C35 122.4(6) . . ?
C33 C32 C31 112.0(6) . . ?
C33 C32 C35 125.6(7) . . ?
N2 C3 C2 109.7(6) . . ?
N2 C3 C4 117.5(6) . . ?
C2 C3 C4 132.5(6) . . ?
C19 C18 H18 127.7 . . ?
C17 C18 C19 104.5(6) . . ?
C17 C18 H18 127.7 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 120.9(6) . . ?
C26 C27 H27 119.5 . . ?
N6 C12 C11 115.5(6) . . ?
N6 C12 C13 122.5(6) . . ?
C13 C12 C11 122.0(6) . . ?
C66 C67 H67 118.8 . . ?
C68 C67 C66 122.5(7) . . ?
C68 C67 H67 118.8 . . ?
C1 C2 C3 105.2(6) . . ?
C1 C2 H2 127.4 . . ?
C3 C2 H2 127.4 . . ?
N11 C45 C46 124.2(6) . . ?
N11 C45 H45 117.9 . . ?
C46 C45 H45 117.9 . . ?
C58 C59 H59 118.6 . . ?
C58 C59 C60 122.8(6) . . ?
C60 C59 H59 118.6 . . ?
N4 C9 C10 109.3(6) . . ?
N4 C9 H9 125.3 . . ?
C10 C9 H9 125.3 . . ?
N7 C17 C18 108.6(7) . . ?
N7 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
C32 C31 H31 122.8 . . ?
C30 C31 C32 114.3(6) . . ?
C30 C31 H31 122.8 . . ?
N3 C4 C3 115.4(6) . . ?
N3 C4 C5 121.5(7) . . ?
C5 C4 C3 123.0(6) . . ?
C75 C74 B2 122.2(6) . . ?
C75 C74 C79 115.3(6) . . ?
C79 C74 B2 121.1(6) . . ?
C63 C62 C65 118.1(6) . . ?
C63 C62 C61 120.3(6) . . ?
C61 C62 C65 121.5(6) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(7) . . ?
C22 C21 H21 120.6 . . ?
C50 C55 H55 118.5 . . ?
C54 C55 C50 123.1(6) . . ?
C54 C55 H55 118.5 . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.5(7) . . ?
C52 C51 H51 118.7 . . ?
C67 C68 C72 118.8(6) . . ?
C69 C68 C67 121.5(7) . . ?
C69 C68 C72 119.6(6) . . ?
C28 C30 S1 121.1(5) . . ?
C31 C30 S1 109.8(5) . . ?
C31 C30 C28 129.1(6) . . ?
C74 C75 H75 118.4 . . ?
C74 C75 C76 123.3(7) . . ?
C76 C75 H75 118.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(7) . . ?
C6 C5 H5 120.4 . . ?
C54 C53 H53 121.0 . . ?
C54 C53 C52 118.0(6) . . ?
C52 C53 H53 121.0 . . ?
F11 C57 F12 104.2(7) . . ?
F11 C57 C54 114.1(6) . . ?
F13 C57 F11 103.9(6) . . ?
F13 C57 F12 106.1(7) . . ?
F13 C57 C54 114.6(7) . . ?
F12 C57 C54 113.0(6) . . ?
C66 C71 H71 119.0 . . ?
C66 C71 C70 122.0(7) . . ?
C70 C71 H71 119.0 . . ?
C35 C39 C42 128.4(6) . . ?
C35 C39 C38 108.9(7) . . ?
C42 C39 C38 122.6(7) . . ?
C55 C54 C57 117.9(6) . . ?
C53 C54 C55 120.6(7) . . ?
C53 C54 C57 121.5(6) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C24 C23 C22 118.3(8) . . ?
C32 C35 C36 120.3(6) . . ?
C39 C35 C32 126.9(6) . . ?
C39 C35 C36 112.8(6) . . ?
C21 C22 C23 120.6(7) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
N9 C24 C23 122.5(7) . . ?
N9 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C32 C33 S1 110.9(5) . . ?
C32 C33 C34 130.0(6) . . ?
C34 C33 S1 119.1(5) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
F19 C65 F17 106.0(5) . . ?
F19 C65 F18 105.9(6) . . ?
F19 C65 C62 113.3(6) . . ?
F17 C65 F18 105.2(5) . . ?
F17 C65 C62 113.7(6) . . ?
F18 C65 C62 112.0(6) . . ?
C68 C69 H69 121.0 . . ?
C68 C69 C70 117.9(7) . . ?
C70 C69 H69 121.0 . . ?
C71 C70 C73 117.6(8) . . ?
C69 C70 C71 121.1(7) . . ?
C69 C70 C73 121.3(7) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(7) . . ?
C14 C13 H13 120.9 . . ?
C51 C52 C53 121.2(6) . . ?
C51 C52 C56 119.9(7) . . ?
C53 C52 C56 118.9(6) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 C16 117.4(7) . . ?
C14 C15 H15 121.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F4 C37 F5 108.2(6) . . ?
F4 C37 C36 113.1(6) . . ?
F4 C37 C38 113.6(6) . . ?
F5 C37 C36 108.8(6) . . ?
F5 C37 C38 107.6(7) . . ?
C38 C37 C36 105.3(6) . . ?
C43 C42 C39 124.2(6) . . ?
C41 C42 C43 112.8(6) . . ?
C41 C42 C39 122.9(7) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 C8 118.7(7) . . ?
C6 C7 H7 120.7 . . ?
C76 C77 H77 121.6 . . ?
C78 C77 H77 121.6 . . ?
C78 C77 C76 116.9(7) . . ?
C13 C14 C15 120.3(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
F8 C56 F9 103.8(6) . . ?
F8 C56 F10 106.2(6) . . ?
F8 C56 C52 114.2(7) . . ?
F9 C56 F10 107.6(8) . . ?
F9 C56 C52 112.2(6) . . ?
F10 C56 C52 112.4(6) . . ?
C40 C41 S2 119.8(5) . . ?
C42 C41 S2 110.2(6) . . ?
C42 C41 C40 130.1(7) . . ?
C59 C60 C64 119.4(6) . . ?
C61 C60 C59 119.9(6) . . ?
C61 C60 C64 120.7(6) . . ?
F20 C72 C68 111.1(6) . . ?
F22 C72 F20 106.4(6) . . ?
F22 C72 F21 107.3(6) . . ?
F22 C72 C68 113.5(6) . . ?
F21 C72 F20 106.0(5) . . ?
F21 C72 C68 112.2(6) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 C62 118.6(6) . . ?
C60 C61 H61 120.7 . . ?
C50 B2 C74 110.4(5) . . ?
C66 B2 C50 104.7(5) . . ?
C66 B2 C74 114.9(6) . . ?
C58 B2 C50 115.5(6) . . ?
C58 B2 C66 110.4(5) . . ?
C58 B2 C74 101.3(5) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(7) . . ?
C7 C6 H6 120.3 . . ?
F3 C36 F2 106.3(6) . . ?
F3 C36 C35 113.8(6) . . ?
F3 C36 C37 111.9(6) . . ?
F2 C36 C35 111.6(6) . . ?
F2 C36 C37 109.7(6) . . ?
C35 C36 C37 103.5(6) . . ?
C75 C76 C80 120.7(6) . . ?
C77 C76 C75 120.4(7) . . ?
C77 C76 C80 118.5(6) . . ?
C74 C79 H79 119.0 . . ?
C74 C79 C78 122.1(7) . . ?
C78 C79 H79 119.0 . . ?
F15 C64 F16 107.1(6) . . ?
F15 C64 F14 106.0(7) . . ?
F15 C64 C60 112.9(6) . . ?
F16 C64 F14 106.5(6) . . ?
F16 C64 C60 112.2(7) . . ?
F14 C64 C60 111.7(6) . . ?
F7 C38 F6 104.0(6) . . ?
F7 C38 C39 114.1(6) . . ?
F7 C38 C37 113.7(7) . . ?
F6 C38 C39 109.1(6) . . ?
F6 C38 C37 109.6(6) . . ?
C37 C38 C39 106.2(6) . . ?
C77 C78 C79 122.0(7) . . ?
C77 C78 C81 118.7(6) . . ?
C79 C78 C81 119.3(7) . . ?
N4 B1 N1 109.0(5) . . ?
N4 B1 H1A 110.7 . . ?
N1 B1 H1A 110.7 . . ?
N7 B1 N4 108.5(6) . . ?
N7 B1 N1 107.2(6) . . ?
N7 B1 H1A 110.7 . . ?
F25 C73 C70 110.4(12) . . ?
F25 C73 F24 104.8(12) . . ?
F24 C73 C70 112.4(9) . . ?
F23 C73 F25 113.2(15) . . ?
F23 C73 C70 114.3(10) . . ?
F23 C73 F24 101.0(13) . . ?
F24A C73 C70 114.0(12) . . ?
F24A C73 F23A 102.4(13) . . ?
F24A C73 F25A 114.0(18) . . ?
F23A C73 C70 106.5(10) . . ?
F25A C73 C70 116.4(13) . . ?
F25A C73 F23A 101.1(14) . . ?
F27 C80 C76 108.3(10) . . ?
F27 C80 F28 109.8(12) . . ?
F27A C80 C76 120.7(10) . . ?
F27A C80 F28A 99.9(18) . . ?
F27A C80 F26A 100.7(11) . . ?
F28A C80 C76 114.4(15) . . ?
F28A C80 F26A 118.5(14) . . ?
F26 C80 F27 111.1(10) . . ?
F26 C80 C76 118.8(7) . . ?
F26 C80 F28 99.2(10) . . ?
F28 C80 C76 109.2(10) . . ?
F26A C80 C76 102.8(10) . . ?
F29 C81 C78 112.8(7) . . ?
F31 C81 F29 109.8(7) . . ?
F31 C81 C78 108.6(6) . . ?
F31 C81 F30 109.0(8) . . ?
F30A C81 C78 89.4(14) . . ?
F29A C81 C78 116.9(10) . . ?
F29A C81 F30A 111.0(9) . . ?
F29A C81 F31A 109.1(8) . . ?
F30 C81 F29 103.3(6) . . ?
F30 C81 C78 113.3(6) . . ?
F31A C81 C78 118.1(10) . . ?
F31A C81 F30A 110.7(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.100 0.550 0.884 26.4 2.9 ''
2 0.100 0.450 0.116 26.4 2.8 ''
3 0.500 0.000 0.000 279.1 15.9 H20
4 0.348 0.570 0.469 17.9 0.0 ?
5 0.652 0.430 0.531 17.9 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.038
_oxdiff_exptl_absorpt_empirical_full_min 0.967
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
