# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_PR178Dy
_database_code_depnum_ccdc_archive 'CCDC 1818925'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;

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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H35 Dy F6 N5 O11 S2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C36 H37 Cl2 Dy F9 N5 O14 S3'
_chemical_formula_weight         1264.28
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   47.4786(14)
_cell_length_b                   47.4786
_cell_length_c                   11.5392(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     22526.9(15)
_cell_formula_units_Z            18
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9707
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             11322
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.822
_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  0.523
_exptl_absorpt_correction_T_max  0.789

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0276
_diffrn_reflns_av_uneti/neti     0.0229
_diffrn_reflns_number            47131
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.972
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             11442
_reflns_number_gt                10483
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+369.1667P] 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         11442
_refine_ls_number_parameters     646
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.468
_refine_diff_density_min         -2.699
_refine_diff_density_rms         0.152

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



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

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



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

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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 0.54601(2) 0.09972(2) 0.25499(2) 0.01549(7) Uani 1 1 d . . . . .
O1 O 0.60282(8) 0.11707(9) 0.2879(3) 0.0310(7) Uani 1 1 d D . . . .
H1A H 0.6076(14) 0.1019(10) 0.293(6) 0.047 Uiso 1 1 d D U . . .
H1B H 0.6186(11) 0.1364(7) 0.302(6) 0.047 Uiso 1 1 d D U . . .
O2 O 0.57097(7) 0.15293(8) 0.3377(3) 0.0221(6) Uani 1 1 d D . . . .
H2A H 0.5898(10) 0.1626(15) 0.373(5) 0.050 Uiso 1 1 d D . . . .
H2B H 0.5722(17) 0.1708(11) 0.312(6) 0.050 Uiso 1 1 d D . . . .
N1 N 0.57477(9) 0.13256(9) 0.0772(3) 0.0238(7) Uani 1 1 d . . . . .
C2 C 0.59936(11) 0.16375(12) 0.0816(4) 0.0318(10) Uani 1 1 d . . . . .
H2 H 0.605605 0.174144 0.155031 0.038 Uiso 1 1 calc R U . . .
C3 C 0.61574(12) 0.18108(12) -0.0151(4) 0.0323(10) Uani 1 1 d . . . . .
H3 H 0.633019 0.202902 -0.008282 0.039 Uiso 1 1 calc R U . . .
C4 C 0.60670(12) 0.16630(13) -0.1225(4) 0.0303(10) Uani 1 1 d . . . . .
H4 H 0.617781 0.177686 -0.190669 0.036 Uiso 1 1 calc R U . . .
C5 C 0.58118(11) 0.13458(12) -0.1288(4) 0.0253(9) Uani 1 1 d . . . . .
H5 H 0.574286 0.124056 -0.201787 0.030 Uiso 1 1 calc R U . . .
C6 C 0.56573(10) 0.11825(11) -0.0281(3) 0.0204(8) Uani 1 1 d . . . . .
C7 C 0.53891(10) 0.08362(10) -0.0299(3) 0.0203(8) Uani 1 1 d . . . . .
H7A H 0.548054 0.069101 -0.018777 0.024 Uiso 1 1 calc R U . . .
H7B H 0.527878 0.078602 -0.106154 0.024 Uiso 1 1 calc R U . . .
N8 N 0.51483(8) 0.07768(8) 0.0638(3) 0.0171(6) Uani 1 1 d . . . . .
C9 C 0.49157(10) 0.04223(10) 0.0721(4) 0.0221(8) Uani 1 1 d . . . . .
H9A H 0.503598 0.030246 0.065690 0.027 Uiso 1 1 calc R U . . .
H9B H 0.475976 0.035448 0.006893 0.027 Uiso 1 1 calc R U . . .
C10 C 0.47320(10) 0.03361(10) 0.1848(4) 0.0203(8) Uani 1 1 d . . . . .
C11 C 0.44029(11) 0.01099(11) 0.1885(4) 0.0269(9) Uani 1 1 d . . . . .
H11 H 0.429120 -0.000158 0.120156 0.032 Uiso 1 1 calc R U . . .
C12 C 0.42395(11) 0.00485(12) 0.2924(4) 0.0305(10) Uani 1 1 d . . . . .
H12 H 0.401271 -0.010197 0.296356 0.037 Uiso 1 1 calc R U . . .
C13 C 0.44106(12) 0.02091(12) 0.3906(4) 0.0285(9) Uani 1 1 d . . . . .
H13 H 0.430315 0.017175 0.463161 0.034 Uiso 1 1 calc R U . . .
C14 C 0.47399(11) 0.04248(10) 0.3817(4) 0.0222(8) Uani 1 1 d . . . . .
H14 H 0.485705 0.052975 0.450010 0.027 Uiso 1 1 calc R U . . .
N16 N 0.49027(8) 0.04933(8) 0.2808(3) 0.0185(6) Uani 1 1 d . . . . .
O21 O 0.51050(7) 0.11705(7) 0.2611(2) 0.0181(5) Uani 1 1 d . . . . .
C22 C 0.48060(9) 0.10484(9) 0.2280(3) 0.0157(7) Uani 1 1 d . . . . .
C23 C 0.47166(10) 0.09243(10) 0.1124(3) 0.0171(7) Uani 1 1 d . . . . .
C24 C 0.44014(10) 0.07955(10) 0.0752(3) 0.0192(8) Uani 1 1 d . . . . .
H24 H 0.434337 0.071456 -0.001530 0.023 Uiso 1 1 calc R U . . .
C25 C 0.41668(10) 0.07840(10) 0.1508(4) 0.0193(8) Uani 1 1 d . . . . .
C26 C 0.42386(10) 0.08917(10) 0.2632(4) 0.0199(8) Uani 1 1 d . . . . .
H26 H 0.407164 0.087514 0.313008 0.024 Uiso 1 1 calc R U . . .
C27 C 0.45582(10) 0.10263(10) 0.3046(3) 0.0171(7) Uani 1 1 d . . . . .
C28 C 0.49760(10) 0.09546(11) 0.0301(3) 0.0202(8) Uani 1 1 d . . . . .
H28A H 0.487544 0.087495 -0.046873 0.024 Uiso 1 1 calc R U . . .
H28B H 0.513951 0.118806 0.021838 0.024 Uiso 1 1 calc R U . . .
N29 N 0.38369(9) 0.06553(10) 0.1088(3) 0.0260(8) Uani 1 1 d . . . . .
O30 O 0.37817(9) 0.05732(11) 0.0062(3) 0.0411(9) Uani 1 1 d . . . . .
O31 O 0.36280(8) 0.06336(10) 0.1761(3) 0.0371(8) Uani 1 1 d . . . . .
C32 C 0.46116(10) 0.11232(10) 0.4258(3) 0.0198(8) Uani 1 1 d . . . . .
H32 H 0.442162 0.106351 0.470364 0.024 Uiso 1 1 calc R U . . .
C33 C 0.48966(11) 0.12870(10) 0.4831(3) 0.0208(8) Uani 1 1 d . . . . .
H33 H 0.509241 0.134718 0.442216 0.025 Uiso 1 1 calc R U . . .
C34 C 0.49167(10) 0.13744(10) 0.6034(4) 0.0199(8) Uani 1 1 d . . . . .
C35 C 0.46413(11) 0.12609(10) 0.6925(4) 0.0224(8) Uani 1 1 d . . . . .
C36 C 0.44926(13) 0.08916(12) 0.7113(4) 0.0325(10) Uani 1 1 d . . . . .
H36A H 0.466588 0.084393 0.729853 0.049 Uiso 1 1 calc R U . . .
H36B H 0.438062 0.077541 0.640567 0.049 Uiso 1 1 calc R U . . .
H36C H 0.433683 0.082109 0.775538 0.049 Uiso 1 1 calc R U . . .
C37 C 0.43774(12) 0.13461(13) 0.6617(4) 0.0292(10) Uani 1 1 d . . . . .
H37A H 0.424551 0.132020 0.730508 0.044 Uiso 1 1 calc R U . . .
H37B H 0.423797 0.120069 0.600283 0.044 Uiso 1 1 calc R U . . .
H37C H 0.448061 0.157189 0.634748 0.044 Uiso 1 1 calc R U . . .
C38 C 0.48276(12) 0.14451(11) 0.7988(4) 0.0234(9) Uani 1 1 d . . . . .
C39 C 0.47200(13) 0.14716(12) 0.9084(4) 0.0292(10) Uani 1 1 d . . . . .
H39 H 0.449485 0.136177 0.926821 0.035 Uiso 1 1 calc R U . . .
C40 C 0.49549(15) 0.16655(13) 0.9907(4) 0.0343(11) Uani 1 1 d . . . . .
H40 H 0.488739 0.168900 1.065790 0.041 Uiso 1 1 calc R U . . .
C41 C 0.52842(14) 0.18239(13) 0.9643(4) 0.0339(11) Uani 1 1 d . . . . .
H41 H 0.543835 0.194657 1.022722 0.041 Uiso 1 1 calc R U . . .
C42 C 0.53930(13) 0.18064(12) 0.8537(4) 0.0309(10) Uani 1 1 d . . . . .
H42 H 0.561731 0.191985 0.833990 0.037 Uiso 1 1 calc R U . . .
C43 C 0.51536(12) 0.16129(11) 0.7740(4) 0.0237(9) Uani 1 1 d . . . . .
N44 N 0.51980(9) 0.15662(9) 0.6543(3) 0.0215(7) Uani 1 1 d . . . . .
C45 C 0.55203(11) 0.17249(12) 0.6019(4) 0.0296(10) Uani 1 1 d . . . . .
H45A H 0.564234 0.162267 0.630329 0.044 Uiso 1 1 calc R U . . .
H45B H 0.563595 0.195597 0.622624 0.044 Uiso 1 1 calc R U . . .
H45C H 0.549931 0.170266 0.517410 0.044 Uiso 1 1 calc R U . . .
S1 S 0.55489(3) 0.09453(3) 0.56681(9) 0.0220(2) Uani 1 1 d . . . . .
O51 O 0.54493(8) 0.08520(8) 0.4463(3) 0.0297(7) Uani 1 1 d . . . . .
O52 O 0.58559(9) 0.12360(8) 0.5798(3) 0.0336(8) Uani 1 1 d . . . . .
O53 O 0.52904(9) 0.09151(9) 0.6395(3) 0.0347(8) Uani 1 1 d . . . . .
C54 C 0.56205(14) 0.06191(13) 0.6147(4) 0.0327(10) Uani 1 1 d . . . . .
F55 F 0.57126(11) 0.06653(10) 0.7255(3) 0.0560(10) Uani 1 1 d . . . . .
F56 F 0.53564(9) 0.03319(8) 0.6039(3) 0.0479(8) Uani 1 1 d . . . . .
F57 F 0.58565(9) 0.06192(10) 0.5535(3) 0.0508(9) Uani 1 1 d . . . . .
S2 S 0.57206(2) 0.04019(2) 0.19004(9) 0.0209(2) Uani 1 1 d . . . . .
O61 O 0.55355(8) 0.05695(8) 0.1983(3) 0.0260(7) Uani 1 1 d . . . . .
O62 O 0.57301(9) 0.02956(9) 0.0750(3) 0.0396(9) Uani 1 1 d . . . . .
O63 O 0.60209(8) 0.05669(9) 0.2542(3) 0.0353(8) Uani 1 1 d . . . . .
C64 C 0.54626(16) 0.00250(13) 0.2695(5) 0.0437(13) Uani 1 1 d . . . . .
F65 F 0.51791(9) -0.01429(9) 0.2162(3) 0.0602(11) Uani 1 1 d . . . . .
F66 F 0.54079(12) 0.00866(10) 0.3760(3) 0.0675(13) Uani 1 1 d . . . . .
F67 F 0.56060(15) -0.01518(11) 0.2752(5) 0.0930(17) Uani 1 1 d . . . . .
S11 S 0.65928(3) 0.20783(3) 0.36823(10) 0.0270(2) Uani 1 1 d . . . . .
O101 O 0.63225(14) 0.1931(3) 0.4386(7) 0.201(7) Uani 1 1 d . . . . .
O102 O 0.65365(14) 0.18557(15) 0.2791(6) 0.0777(16) Uani 1 1 d . . . . .
O103 O 0.69096(8) 0.22156(10) 0.4206(4) 0.0418(9) Uani 1 1 d . . . . .
C104 C 0.65984(18) 0.2422(2) 0.2940(8) 0.065(2) Uani 1 1 d . . . . .
F105 F 0.68527(16) 0.25603(15) 0.2201(6) 0.1031(19) Uani 1 1 d . . . . .
F106 F 0.66338(10) 0.26491(9) 0.3733(5) 0.0705(13) Uani 1 1 d . . . . .
F107 F 0.63249(15) 0.23228(15) 0.2304(6) 0.105(2) Uani 1 1 d . . . . .
C111 C 0.35551(19) 0.02255(16) 0.6268(6) 0.0539(16) Uani 1 1 d . . . . .
H11A H 0.368735 0.012392 0.646295 0.065 Uiso 1 1 calc R U . . .
H11B H 0.333078 0.004889 0.610432 0.065 Uiso 1 1 calc R U . . .
Cl11 Cl 0.37144(6) 0.04641(5) 0.50318(15) 0.0772(7) Uani 1 1 d . . . . .
Cl12 Cl 0.35488(5) 0.04512(5) 0.74637(16) 0.0647(5) 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 O21 2.217(3) . ?
Dy1 O51 2.306(3) . ?
Dy1 O61 2.325(3) . ?
Dy1 O2 2.388(3) . ?
Dy1 O1 2.424(3) . ?
Dy1 N1 2.525(4) . ?
Dy1 N16 2.547(3) . ?
Dy1 N8 2.570(3) . ?
O1 H1A 0.86(3) . ?
O1 H1B 0.86(3) . ?
O2 H2A 0.87(3) . ?
O2 H2B 0.87(3) . ?
N1 C6 1.353(5) . ?
N1 C2 1.353(6) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.494(6) . ?
C7 N8 1.494(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C9 1.484(5) . ?
N8 C28 1.491(5) . ?
C9 C10 1.504(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N16 1.355(5) . ?
C10 C11 1.385(6) . ?
C11 C12 1.378(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(6) . ?
C13 H13 0.9500 . ?
C14 N16 1.344(5) . ?
C14 H14 0.9500 . ?
O21 C22 1.294(5) . ?
C22 C27 1.433(5) . ?
C22 C23 1.434(5) . ?
C23 C24 1.372(5) . ?
C23 C28 1.504(5) . ?
C24 C25 1.394(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(6) . ?
C25 N29 1.451(5) . ?
C26 C27 1.404(5) . ?
C26 H26 0.9500 . ?
C27 C32 1.455(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N29 O31 1.223(5) . ?
N29 O30 1.233(5) . ?
C32 C33 1.349(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.438(6) . ?
C33 H33 0.9500 . ?
C34 N44 1.320(6) . ?
C34 C35 1.534(6) . ?
C35 C38 1.510(6) . ?
C35 C37 1.538(6) . ?
C35 C36 1.543(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.371(7) . ?
C38 C39 1.393(6) . ?
C39 C40 1.402(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(6) . ?
C42 H42 0.9500 . ?
C43 N44 1.432(5) . ?
N44 C45 1.457(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
S1 O52 1.428(4) . ?
S1 O53 1.433(4) . ?
S1 O51 1.464(3) . ?
S1 C54 1.829(5) . ?
C54 F56 1.318(6) . ?
C54 F57 1.324(6) . ?
C54 F55 1.334(6) . ?
S2 O62 1.429(4) . ?
S2 O63 1.441(3) . ?
S2 O61 1.454(3) . ?
S2 C64 1.831(6) . ?
C64 F66 1.319(7) . ?
C64 F67 1.321(8) . ?
C64 F65 1.323(7) . ?
S11 O101 1.378(7) . ?
S11 O102 1.402(6) . ?
S11 O103 1.439(4) . ?
S11 C104 1.829(9) . ?
C104 F105 1.350(9) . ?
C104 F107 1.355(9) . ?
C104 F106 1.361(10) . ?
C111 Cl11 1.742(6) . ?
C111 Cl12 1.756(6) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Dy1 O51 99.97(11) . . ?
O21 Dy1 O61 144.20(10) . . ?
O51 Dy1 O61 89.90(12) . . ?
O21 Dy1 O2 70.23(10) . . ?
O51 Dy1 O2 81.87(11) . . ?
O61 Dy1 O2 145.55(10) . . ?
O21 Dy1 O1 142.43(11) . . ?
O51 Dy1 O1 78.81(13) . . ?
O61 Dy1 O1 73.14(11) . . ?
O2 Dy1 O1 72.46(11) . . ?
O21 Dy1 N1 94.21(12) . . ?
O51 Dy1 N1 152.49(12) . . ?
O61 Dy1 N1 92.24(12) . . ?
O2 Dy1 N1 80.93(11) . . ?
O1 Dy1 N1 75.61(13) . . ?
O21 Dy1 N16 73.67(11) . . ?
O51 Dy1 N16 75.51(11) . . ?
O61 Dy1 N16 75.76(11) . . ?
O2 Dy1 N16 132.83(11) . . ?
O1 Dy1 N16 139.29(12) . . ?
N1 Dy1 N16 131.48(11) . . ?
O21 Dy1 N8 77.77(10) . . ?
O51 Dy1 N8 141.09(11) . . ?
O61 Dy1 N8 73.26(11) . . ?
O2 Dy1 N8 130.83(11) . . ?
O1 Dy1 N8 126.13(11) . . ?
N1 Dy1 N8 65.00(11) . . ?
N16 Dy1 N8 66.52(11) . . ?
Dy1 O1 H1A 116(4) . . ?
Dy1 O1 H1B 128(4) . . ?
H1A O1 H1B 115(4) . . ?
Dy1 O2 H2A 125(5) . . ?
Dy1 O2 H2B 131(5) . . ?
H2A O2 H2B 95(6) . . ?
C6 N1 C2 117.9(4) . . ?
C6 N1 Dy1 118.8(3) . . ?
C2 N1 Dy1 123.3(3) . . ?
N1 C2 C3 123.0(4) . . ?
N1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 121.7(4) . . ?
N1 C6 C7 116.6(4) . . ?
C5 C6 C7 121.7(4) . . ?
C6 C7 N8 110.4(3) . . ?
C6 C7 H7A 109.6 . . ?
N8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
N8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 N8 C28 110.6(3) . . ?
C9 N8 C7 109.0(3) . . ?
C28 N8 C7 106.8(3) . . ?
C9 N8 Dy1 110.9(2) . . ?
C28 N8 Dy1 111.1(2) . . ?
C7 N8 Dy1 108.3(2) . . ?
N8 C9 C10 111.5(3) . . ?
N8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N16 C10 C11 122.3(4) . . ?
N16 C10 C9 116.8(4) . . ?
C11 C10 C9 120.9(4) . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
N16 C14 C13 123.1(4) . . ?
N16 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 N16 C10 117.5(4) . . ?
C14 N16 Dy1 122.1(3) . . ?
C10 N16 Dy1 118.4(3) . . ?
C22 O21 Dy1 133.8(2) . . ?
O21 C22 C27 121.8(3) . . ?
O21 C22 C23 119.5(3) . . ?
C27 C22 C23 118.7(3) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 C28 120.3(3) . . ?
C22 C23 C28 119.2(3) . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 122.1(4) . . ?
C26 C25 N29 119.2(4) . . ?
C24 C25 N29 118.7(4) . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 119.0(4) . . ?
C26 C27 C32 116.7(4) . . ?
C22 C27 C32 124.3(4) . . ?
N8 C28 C23 115.9(3) . . ?
N8 C28 H28A 108.3 . . ?
C23 C28 H28A 108.3 . . ?
N8 C28 H28B 108.3 . . ?
C23 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
O31 N29 O30 123.2(4) . . ?
O31 N29 C25 118.9(4) . . ?
O30 N29 C25 117.9(4) . . ?
C33 C32 C27 128.3(4) . . ?
C33 C32 H32 115.9 . . ?
C27 C32 H32 115.9 . . ?
C32 C33 C34 122.8(4) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
N44 C34 C33 121.8(4) . . ?
N44 C34 C35 109.6(4) . . ?
C33 C34 C35 128.6(4) . . ?
C38 C35 C34 101.0(4) . . ?
C38 C35 C37 110.7(4) . . ?
C34 C35 C37 114.6(3) . . ?
C38 C35 C36 110.3(4) . . ?
C34 C35 C36 108.6(4) . . ?
C37 C35 C36 111.2(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 119.7(4) . . ?
C43 C38 C35 109.3(4) . . ?
C39 C38 C35 130.9(4) . . ?
C38 C39 C40 117.8(5) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 H39 121.1 . . ?
C41 C40 C39 121.2(4) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 121.2(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 116.1(5) . . ?
C43 C42 H42 122.0 . . ?
C41 C42 H42 122.0 . . ?
C38 C43 C42 123.9(4) . . ?
C38 C43 N44 108.8(4) . . ?
C42 C43 N44 127.2(4) . . ?
C34 N44 C43 111.1(4) . . ?
C34 N44 C45 127.7(4) . . ?
C43 N44 C45 121.2(4) . . ?
N44 C45 H45A 109.5 . . ?
N44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O52 S1 O53 116.4(2) . . ?
O52 S1 O51 114.3(2) . . ?
O53 S1 O51 113.2(2) . . ?
O52 S1 C54 104.8(2) . . ?
O53 S1 C54 104.5(2) . . ?
O51 S1 C54 101.5(2) . . ?
S1 O51 Dy1 149.7(2) . . ?
F56 C54 F57 108.5(4) . . ?
F56 C54 F55 109.0(4) . . ?
F57 C54 F55 107.7(4) . . ?
F56 C54 S1 111.3(4) . . ?
F57 C54 S1 110.7(4) . . ?
F55 C54 S1 109.6(3) . . ?
O62 S2 O63 118.1(2) . . ?
O62 S2 O61 112.9(2) . . ?
O63 S2 O61 111.91(19) . . ?
O62 S2 C64 104.1(2) . . ?
O63 S2 C64 105.7(3) . . ?
O61 S2 C64 102.1(3) . . ?
S2 O61 Dy1 153.59(19) . . ?
F66 C64 F67 108.4(6) . . ?
F66 C64 F65 108.2(5) . . ?
F67 C64 F65 109.4(5) . . ?
F66 C64 S2 111.1(4) . . ?
F67 C64 S2 109.9(5) . . ?
F65 C64 S2 109.8(4) . . ?
O101 S11 O102 105.7(6) . . ?
O101 S11 O103 118.7(3) . . ?
O102 S11 O103 114.3(3) . . ?
O101 S11 C104 108.9(6) . . ?
O102 S11 C104 103.9(4) . . ?
O103 S11 C104 104.3(3) . . ?
F105 C104 F107 107.2(8) . . ?
F105 C104 F106 108.2(7) . . ?
F107 C104 F106 110.8(7) . . ?
F105 C104 S11 110.0(6) . . ?
F107 C104 S11 111.1(6) . . ?
F106 C104 S11 109.5(6) . . ?
Cl11 C111 Cl12 112.4(4) . . ?
Cl11 C111 H11A 109.1 . . ?
Cl12 C111 H11A 109.1 . . ?
Cl11 C111 H11B 109.1 . . ?
Cl12 C111 H11B 109.1 . . ?
H11A C111 H11B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -1.2(7) . . . . ?
Dy1 N1 C2 C3 177.4(4) . . . . ?
N1 C2 C3 C4 0.5(8) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C2 N1 C6 C5 0.7(6) . . . . ?
Dy1 N1 C6 C5 -178.0(3) . . . . ?
C2 N1 C6 C7 178.9(4) . . . . ?
Dy1 N1 C6 C7 0.2(5) . . . . ?
C4 C5 C6 N1 0.5(7) . . . . ?
C4 C5 C6 C7 -177.7(4) . . . . ?
N1 C6 C7 N8 34.6(5) . . . . ?
C5 C6 C7 N8 -147.2(4) . . . . ?
C6 C7 N8 C9 -170.9(3) . . . . ?
C6 C7 N8 C28 69.6(4) . . . . ?
C6 C7 N8 Dy1 -50.2(4) . . . . ?
C28 N8 C9 C10 -79.6(4) . . . . ?
C7 N8 C9 C10 163.3(3) . . . . ?
Dy1 N8 C9 C10 44.1(4) . . . . ?
N8 C9 C10 N16 -39.8(5) . . . . ?
N8 C9 C10 C11 139.2(4) . . . . ?
N16 C10 C11 C12 2.0(7) . . . . ?
C9 C10 C11 C12 -176.9(4) . . . . ?
C10 C11 C12 C13 -1.5(7) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 N16 1.8(7) . . . . ?
C13 C14 N16 C10 -1.3(6) . . . . ?
C13 C14 N16 Dy1 162.2(3) . . . . ?
C11 C10 N16 C14 -0.6(6) . . . . ?
C9 C10 N16 C14 178.4(4) . . . . ?
C11 C10 N16 Dy1 -164.8(3) . . . . ?
C9 C10 N16 Dy1 14.3(5) . . . . ?
Dy1 O21 C22 C27 127.9(3) . . . . ?
Dy1 O21 C22 C23 -50.6(5) . . . . ?
O21 C22 C23 C24 -179.6(4) . . . . ?
C27 C22 C23 C24 1.8(6) . . . . ?
O21 C22 C23 C28 -3.2(6) . . . . ?
C27 C22 C23 C28 178.3(4) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C28 C23 C24 C25 -176.8(4) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C23 C24 C25 N29 178.3(4) . . . . ?
C24 C25 C26 C27 1.7(6) . . . . ?
N29 C25 C26 C27 -178.1(4) . . . . ?
C25 C26 C27 C22 -0.1(6) . . . . ?
C25 C26 C27 C32 -177.7(4) . . . . ?
O21 C22 C27 C26 179.9(4) . . . . ?
C23 C22 C27 C26 -1.6(6) . . . . ?
O21 C22 C27 C32 -2.7(6) . . . . ?
C23 C22 C27 C32 175.8(4) . . . . ?
C9 N8 C28 C23 60.7(4) . . . . ?
C7 N8 C28 C23 179.2(3) . . . . ?
Dy1 N8 C28 C23 -62.9(4) . . . . ?
C24 C23 C28 N8 -120.5(4) . . . . ?
C22 C23 C28 N8 63.1(5) . . . . ?
C26 C25 N29 O31 -3.0(6) . . . . ?
C24 C25 N29 O31 177.3(4) . . . . ?
C26 C25 N29 O30 176.9(4) . . . . ?
C24 C25 N29 O30 -2.8(6) . . . . ?
C26 C27 C32 C33 -172.5(4) . . . . ?
C22 C27 C32 C33 10.0(7) . . . . ?
C27 C32 C33 C34 178.6(4) . . . . ?
C32 C33 C34 N44 -172.1(4) . . . . ?
C32 C33 C34 C35 10.9(7) . . . . ?
N44 C34 C35 C38 3.3(4) . . . . ?
C33 C34 C35 C38 -179.4(4) . . . . ?
N44 C34 C35 C37 122.3(4) . . . . ?
C33 C34 C35 C37 -60.4(6) . . . . ?
N44 C34 C35 C36 -112.7(4) . . . . ?
C33 C34 C35 C36 64.6(5) . . . . ?
C34 C35 C38 C43 -3.8(4) . . . . ?
C37 C35 C38 C43 -125.6(4) . . . . ?
C36 C35 C38 C43 111.0(4) . . . . ?
C34 C35 C38 C39 174.4(4) . . . . ?
C37 C35 C38 C39 52.6(6) . . . . ?
C36 C35 C38 C39 -70.8(6) . . . . ?
C43 C38 C39 C40 -1.6(6) . . . . ?
C35 C38 C39 C40 -179.6(4) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C39 C40 C41 C42 2.6(8) . . . . ?
C40 C41 C42 C43 -2.2(7) . . . . ?
C39 C38 C43 C42 1.9(7) . . . . ?
C35 C38 C43 C42 -179.7(4) . . . . ?
C39 C38 C43 N44 -175.4(4) . . . . ?
C35 C38 C43 N44 3.0(5) . . . . ?
C41 C42 C43 C38 0.0(7) . . . . ?
C41 C42 C43 N44 176.8(4) . . . . ?
C33 C34 N44 C43 -179.2(4) . . . . ?
C35 C34 N44 C43 -1.7(5) . . . . ?
C33 C34 N44 C45 2.0(7) . . . . ?
C35 C34 N44 C45 179.6(4) . . . . ?
C38 C43 N44 C34 -0.8(5) . . . . ?
C42 C43 N44 C34 -178.0(4) . . . . ?
C38 C43 N44 C45 178.0(4) . . . . ?
C42 C43 N44 C45 0.8(7) . . . . ?
O52 S1 O51 Dy1 -28.9(5) . . . . ?
O53 S1 O51 Dy1 107.5(4) . . . . ?
C54 S1 O51 Dy1 -141.0(4) . . . . ?
O52 S1 C54 F56 -178.0(3) . . . . ?
O53 S1 C54 F56 59.1(4) . . . . ?
O51 S1 C54 F56 -58.9(4) . . . . ?
O52 S1 C54 F57 -57.3(4) . . . . ?
O53 S1 C54 F57 179.8(4) . . . . ?
O51 S1 C54 F57 61.9(4) . . . . ?
O52 S1 C54 F55 61.3(4) . . . . ?
O53 S1 C54 F55 -61.6(4) . . . . ?
O51 S1 C54 F55 -179.5(4) . . . . ?
O62 S2 O61 Dy1 -130.7(5) . . . . ?
O63 S2 O61 Dy1 5.5(6) . . . . ?
C64 S2 O61 Dy1 118.1(5) . . . . ?
O62 S2 C64 F66 -174.6(5) . . . . ?
O63 S2 C64 F66 60.3(5) . . . . ?
O61 S2 C64 F66 -56.9(5) . . . . ?
O62 S2 C64 F67 65.4(5) . . . . ?
O63 S2 C64 F67 -59.7(5) . . . . ?
O61 S2 C64 F67 -176.9(4) . . . . ?
O62 S2 C64 F65 -54.9(5) . . . . ?
O63 S2 C64 F65 179.9(4) . . . . ?
O61 S2 C64 F65 62.7(4) . . . . ?
O101 S11 C104 F105 -176.9(7) . . . . ?
O102 S11 C104 F105 -64.6(7) . . . . ?
O103 S11 C104 F105 55.4(7) . . . . ?
O101 S11 C104 F107 -58.4(8) . . . . ?
O102 S11 C104 F107 53.9(7) . . . . ?
O103 S11 C104 F107 173.9(6) . . . . ?
O101 S11 C104 F106 64.3(7) . . . . ?
O102 S11 C104 F106 176.6(5) . . . . ?
O103 S11 C104 F106 -63.3(5) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR PR178Dy                                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_PR158
_database_code_depnum_ccdc_archive 'CCDC 1818926'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H31 F6 N5 O11 S2 Y, C H2 Cl2'
_chemical_formula_sum            'C35 H33 Cl2 F6 N5 O11 S2 Y'
_chemical_formula_weight         1037.59
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   47.523(4)
_cell_length_b                   47.523
_cell_length_c                   11.4949(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     22482(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    150
_cell_measurement_reflns_used    1023
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      16.40
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             9450
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.434
_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  0.770
_exptl_absorpt_correction_T_max  0.944

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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_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  0.2143
_diffrn_reflns_av_uneti/neti     0.3265
_diffrn_reflns_number            37218
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.970
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             11443
_reflns_number_gt                3853
_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 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11443
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2503
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2248
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.119

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



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

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



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

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.54573(2) 0.09878(2) 0.25630(8) 0.0256(2) Uani 1 1 d . . . . .
O1 O 0.57088(12) 0.15190(12) 0.3379(5) 0.0289(14) Uani 1 1 d . . . . .
O2 O 0.60237(13) 0.11561(13) 0.2943(5) 0.0373(16) Uani 1 1 d . . . . .
N1 N 0.57483(17) 0.13133(18) 0.0800(7) 0.0349(19) Uani 1 1 d . . . . .
S2 S 0.55451(6) 0.09396(6) 0.5682(2) 0.0336(6) Uani 1 1 d . . . . .
S3 S 0.57187(5) 0.03982(5) 0.1908(2) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.5997(2) 0.1625(2) 0.0862(8) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.605993 0.172361 0.160693 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6168(2) 0.1809(2) -0.0115(9) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.633972 0.202701 -0.003952 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6076(2) 0.1663(2) -0.1176(9) 0.040(3) Uani 1 1 d . . . . .
H4 H 0.618873 0.177835 -0.185402 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5815(2) 0.13413(19) -0.1279(8) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.574663 0.124021 -0.201859 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5661(2) 0.1176(2) -0.0256(8) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.53923(19) 0.0834(2) -0.0310(8) 0.029(2) Uani 1 1 d . . . . .
H7A H 0.548074 0.068531 -0.022662 0.035 Uiso 1 1 calc R U . . .
H7B H 0.528180 0.079152 -0.107316 0.035 Uiso 1 1 calc R U . . .
N8 N 0.51533(16) 0.07716(16) 0.0648(6) 0.0277(17) Uani 1 1 d . . . . .
C9 C 0.4913(2) 0.0415(2) 0.0733(8) 0.035(2) Uani 1 1 d . . . . .
H9A H 0.475917 0.035035 0.007330 0.042 Uiso 1 1 calc R U . . .
H9B H 0.502946 0.029189 0.067568 0.042 Uiso 1 1 calc R U . . .
C10 C 0.47285(19) 0.03320(19) 0.1844(7) 0.023(2) Uani 1 1 d . . . . .
C11 C 0.4399(2) 0.0109(2) 0.1881(8) 0.035(2) Uani 1 1 d . . . . .
H11 H 0.428689 -0.000221 0.119505 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4238(2) 0.0049(2) 0.2914(9) 0.044(3) Uani 1 1 d . . . . .
H12 H 0.401074 -0.009879 0.295065 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4409(2) 0.0209(2) 0.3914(9) 0.040(3) Uani 1 1 d . . . . .
H13 H 0.430347 0.017062 0.464580 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4733(2) 0.04199(19) 0.3807(8) 0.029(2) Uani 1 1 d . . . . .
H14 H 0.484866 0.052695 0.449165 0.035 Uiso 1 1 calc R U . . .
N15 N 0.49016(15) 0.04898(15) 0.2810(6) 0.0241(17) Uani 1 1 d . . . . .
C21 C 0.49814(19) 0.0953(2) 0.0312(7) 0.031(2) Uani 1 1 d . . . . .
H21A H 0.514589 0.118601 0.024099 0.037 Uiso 1 1 calc R U . . .
H21B H 0.488403 0.087657 -0.046720 0.037 Uiso 1 1 calc R U . . .
C22 C 0.47197(19) 0.09223(18) 0.1120(8) 0.026(2) Uani 1 1 d . . . . .
C23 C 0.44028(19) 0.07946(19) 0.0748(7) 0.026(2) Uani 1 1 d . . . . .
H23 H 0.434588 0.071212 -0.002114 0.032 Uiso 1 1 calc R U . . .
C24 C 0.41661(19) 0.07849(19) 0.1481(8) 0.026(2) Uani 1 1 d . . . . .
C25 C 0.42468(19) 0.08961(18) 0.2582(8) 0.030(2) Uani 1 1 d . . . . .
H25 H 0.408130 0.088309 0.308049 0.036 Uiso 1 1 calc R U . . .
C26 C 0.45651(19) 0.10306(18) 0.3026(8) 0.025(2) Uani 1 1 d . . . . .
C27 C 0.4809(2) 0.10453(19) 0.2269(8) 0.024(2) Uani 1 1 d . . . . .
N28 N 0.38442(18) 0.06607(17) 0.1059(7) 0.034(2) Uani 1 1 d . . . . .
O29 O 0.36325(14) 0.06339(15) 0.1738(6) 0.0468(18) Uani 1 1 d . . . . .
O30 O 0.37899(15) 0.05796(16) 0.0009(7) 0.058(2) Uani 1 1 d . . . . .
O31 O 0.51066(12) 0.11634(12) 0.2600(5) 0.0268(14) Uani 1 1 d . . . . .
C32 C 0.4620(2) 0.11321(19) 0.4245(8) 0.030(2) Uani 1 1 d . . . . .
H32 H 0.443049 0.107555 0.468833 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4902(2) 0.12938(19) 0.4821(8) 0.029(2) Uani 1 1 d . . . . .
H33 H 0.509827 0.135722 0.441222 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4918(2) 0.1375(2) 0.6031(8) 0.027(2) Uani 1 1 d . . . . .
N35 N 0.51994(17) 0.15639(17) 0.6566(6) 0.0317(18) Uani 1 1 d . . . . .
C36 C 0.5524(2) 0.1724(2) 0.6004(8) 0.044(3) Uani 1 1 d . . . . .
H36A H 0.569146 0.184902 0.658671 0.066 Uiso 1 1 calc R U . . .
H36B H 0.556498 0.155848 0.566468 0.066 Uiso 1 1 calc R U . . .
H36C H 0.553102 0.187032 0.539001 0.066 Uiso 1 1 calc R U . . .
C37 C 0.5157(2) 0.1612(2) 0.7748(8) 0.033(2) Uani 1 1 d . . . . .
C38 C 0.5400(2) 0.1803(2) 0.8560(9) 0.043(3) Uani 1 1 d . . . . .
H38 H 0.562492 0.191448 0.836868 0.051 Uiso 1 1 calc R U . . .
C39 C 0.5288(3) 0.1817(2) 0.9657(9) 0.046(3) Uani 1 1 d . . . . .
H39 H 0.544147 0.193889 1.024615 0.055 Uiso 1 1 calc R U . . .
C40 C 0.4958(2) 0.1660(2) 0.9927(8) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.488984 0.167819 1.068617 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4731(3) 0.1477(2) 0.9091(9) 0.041(3) Uani 1 1 d . . . . .
H41 H 0.450621 0.137290 0.926895 0.049 Uiso 1 1 calc R U . . .
C42 C 0.4832(2) 0.1447(2) 0.7995(8) 0.035(2) Uani 1 1 d . . . . .
C43 C 0.4645(2) 0.1265(2) 0.6906(8) 0.031(2) Uani 1 1 d . . . . .
C44 C 0.4379(2) 0.1349(2) 0.6614(8) 0.039(2) Uani 1 1 d . . . . .
H44A H 0.421504 0.126780 0.723085 0.059 Uiso 1 1 calc R U . . .
H44B H 0.447707 0.158572 0.655189 0.059 Uiso 1 1 calc R U . . .
H44C H 0.427690 0.124831 0.587226 0.059 Uiso 1 1 calc R U . . .
C45 C 0.4490(2) 0.08855(19) 0.7086(8) 0.041(3) Uani 1 1 d . . . . .
H45A H 0.431233 0.080837 0.764981 0.061 Uiso 1 1 calc R U . . .
H45B H 0.440658 0.077396 0.634186 0.061 Uiso 1 1 calc R U . . .
H45C H 0.465704 0.083948 0.737780 0.061 Uiso 1 1 calc R U . . .
O51 O 0.54400(13) 0.08458(13) 0.4475(5) 0.0337(15) Uani 1 1 d . . . . .
O52 O 0.52916(14) 0.09134(15) 0.6419(6) 0.0462(18) Uani 1 1 d . . . . .
O53 O 0.58531(13) 0.12289(13) 0.5796(5) 0.0385(16) Uani 1 1 d . . . . .
C54 C 0.5614(2) 0.0615(2) 0.6128(9) 0.039(2) Uani 1 1 d . . . . .
F55 F 0.53525(14) 0.03265(13) 0.6045(5) 0.0587(17) Uani 1 1 d . . . . .
F56 F 0.58501(13) 0.06088(13) 0.5526(5) 0.0582(17) Uani 1 1 d . . . . .
F57 F 0.57090(15) 0.06567(14) 0.7262(5) 0.0680(18) Uani 1 1 d . . . . .
O61 O 0.55332(13) 0.05653(13) 0.2009(5) 0.0320(15) Uani 1 1 d . . . . .
O62 O 0.60161(13) 0.05592(15) 0.2552(6) 0.0471(18) Uani 1 1 d . . . . .
O63 O 0.57322(14) 0.02937(15) 0.0754(6) 0.0500(19) Uani 1 1 d . . . . .
C64 C 0.5470(3) 0.0019(3) 0.2708(10) 0.054(3) Uani 1 1 d . . . . .
F65 F 0.51783(14) -0.01522(13) 0.2162(5) 0.0680(19) Uani 1 1 d . . . . .
F66 F 0.54075(15) 0.00742(14) 0.3769(5) 0.075(2) Uani 1 1 d . . . . .
F67 F 0.56035(19) -0.01603(15) 0.2713(7) 0.105(3) Uani 1 1 d . . . . .
Cl11 Cl 0.65922(10) 0.03849(9) 0.1666(3) 0.0969(12) Uani 1 1 d . . . . .
Cl12 Cl 0.64339(8) 0.02201(8) -0.0751(3) 0.0808(10) Uani 1 1 d . . . . .
C201 C 0.6652(3) 0.0214(3) 0.0442(11) 0.103(5) Uani 1 1 d . . . . .
H20A H 0.658969 -0.001450 0.061479 0.123 Uiso 1 1 calc R U . . .
H20B H 0.688658 0.033179 0.024560 0.123 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O31 2.206(5) . ?
Y1 O51 2.289(6) . ?
Y1 O61 2.300(5) . ?
Y1 O1 2.380(5) . ?
Y1 O2 2.434(5) . ?
Y1 N1 2.505(8) . ?
Y1 N15 2.531(6) . ?
Y1 N8 2.550(7) . ?
N1 C6 1.342(10) . ?
N1 C2 1.359(10) . ?
S2 O52 1.427(6) . ?
S2 O53 1.428(6) . ?
S2 O51 1.466(6) . ?
S2 C54 1.807(9) . ?
S3 O63 1.429(6) . ?
S3 O62 1.431(6) . ?
S3 O61 1.456(5) . ?
S3 C64 1.832(11) . ?
C2 C3 1.405(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.484(11) . ?
C7 N8 1.501(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C9 1.498(10) . ?
N8 C21 1.504(9) . ?
C9 C10 1.486(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N15 1.362(10) . ?
C10 C11 1.384(11) . ?
C11 C12 1.364(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.357(11) . ?
C13 H13 0.9500 . ?
C14 N15 1.342(10) . ?
C14 H14 0.9500 . ?
C21 C22 1.500(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.380(10) . ?
C22 C27 1.421(11) . ?
C23 C24 1.388(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.351(11) . ?
C24 N28 1.422(10) . ?
C25 C26 1.411(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.423(11) . ?
C26 C32 1.462(11) . ?
C27 O31 1.290(9) . ?
N28 O29 1.229(9) . ?
N28 O30 1.254(9) . ?
C32 C33 1.338(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.437(11) . ?
C33 H33 0.9500 . ?
C34 N35 1.329(10) . ?
C34 C43 1.515(11) . ?
N35 C37 1.409(11) . ?
N35 C36 1.485(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.367(12) . ?
C37 C38 1.409(12) . ?
C38 C39 1.384(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.528(12) . ?
C43 C44 1.539(11) . ?
C43 C45 1.585(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C54 F55 1.314(10) . ?
C54 F56 1.329(10) . ?
C54 F57 1.361(11) . ?
C64 F67 1.294(11) . ?
C64 F66 1.312(12) . ?
C64 F65 1.360(12) . ?
Cl11 C201 1.720(12) . ?
Cl12 C201 1.729(12) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Y1 O51 99.8(2) . . ?
O31 Y1 O61 144.43(19) . . ?
O51 Y1 O61 90.4(2) . . ?
O31 Y1 O1 70.42(18) . . ?
O51 Y1 O1 81.91(19) . . ?
O61 Y1 O1 145.10(18) . . ?
O31 Y1 O2 142.46(19) . . ?
O51 Y1 O2 78.2(2) . . ?
O61 Y1 O2 72.90(18) . . ?
O1 Y1 O2 72.21(18) . . ?
O31 Y1 N1 94.0(2) . . ?
O51 Y1 N1 152.4(2) . . ?
O61 Y1 N1 92.1(2) . . ?
O1 Y1 N1 80.5(2) . . ?
O2 Y1 N1 76.3(2) . . ?
O31 Y1 N15 73.69(19) . . ?
O51 Y1 N15 75.5(2) . . ?
O61 Y1 N15 76.14(19) . . ?
O1 Y1 N15 133.1(2) . . ?
O2 Y1 N15 138.8(2) . . ?
N1 Y1 N15 131.6(2) . . ?
O31 Y1 N8 77.6(2) . . ?
O51 Y1 N8 141.3(2) . . ?
O61 Y1 N8 73.4(2) . . ?
O1 Y1 N8 130.6(2) . . ?
O2 Y1 N8 126.7(2) . . ?
N1 Y1 N8 65.0(2) . . ?
N15 Y1 N8 66.7(2) . . ?
C6 N1 C2 117.8(8) . . ?
C6 N1 Y1 119.4(6) . . ?
C2 N1 Y1 122.8(6) . . ?
O52 S2 O53 116.3(4) . . ?
O52 S2 O51 113.0(4) . . ?
O53 S2 O51 114.2(4) . . ?
O52 S2 C54 105.3(4) . . ?
O53 S2 C54 105.1(4) . . ?
O51 S2 C54 100.9(4) . . ?
O63 S3 O62 117.5(4) . . ?
O63 S3 O61 114.1(4) . . ?
O62 S3 O61 111.9(3) . . ?
O63 S3 C64 104.1(5) . . ?
O62 S3 C64 104.2(5) . . ?
O61 S3 C64 103.1(4) . . ?
N1 C2 C3 123.6(9) . . ?
N1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C4 C3 C2 117.4(9) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 120.8(9) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.8(9) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
N1 C6 C5 122.6(8) . . ?
N1 C6 C7 117.2(8) . . ?
C5 C6 C7 120.1(8) . . ?
C6 C7 N8 109.7(7) . . ?
C6 C7 H7A 109.7 . . ?
N8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
N8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 N8 C7 110.2(6) . . ?
C9 N8 C21 109.8(6) . . ?
C7 N8 C21 105.9(6) . . ?
C9 N8 Y1 110.9(5) . . ?
C7 N8 Y1 109.5(5) . . ?
C21 N8 Y1 110.6(5) . . ?
C10 C9 N8 111.9(7) . . ?
C10 C9 H9A 109.2 . . ?
N8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N15 C10 C11 122.5(8) . . ?
N15 C10 C9 116.1(7) . . ?
C11 C10 C9 121.4(8) . . ?
C12 C11 C10 119.2(9) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.4(9) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 117.7(10) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
N15 C14 C13 125.2(9) . . ?
N15 C14 H14 117.4 . . ?
C13 C14 H14 117.4 . . ?
C14 N15 C10 116.0(7) . . ?
C14 N15 Y1 122.8(6) . . ?
C10 N15 Y1 119.0(5) . . ?
C22 C21 N8 116.6(7) . . ?
C22 C21 H21A 108.1 . . ?
N8 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
N8 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C27 120.3(8) . . ?
C23 C22 C21 121.4(8) . . ?
C27 C22 C21 118.2(7) . . ?
C22 C23 C24 121.0(8) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.3(8) . . ?
C25 C24 N28 121.2(8) . . ?
C23 C24 N28 119.5(8) . . ?
C24 C25 C26 123.2(8) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C25 C26 C27 117.6(8) . . ?
C25 C26 C32 118.1(8) . . ?
C27 C26 C32 124.2(7) . . ?
O31 C27 C22 119.3(7) . . ?
O31 C27 C26 122.0(8) . . ?
C22 C27 C26 118.7(7) . . ?
O29 N28 O30 123.2(7) . . ?
O29 N28 C24 118.8(8) . . ?
O30 N28 C24 118.0(8) . . ?
C27 O31 Y1 134.5(5) . . ?
C33 C32 C26 128.8(8) . . ?
C33 C32 H32 115.6 . . ?
C26 C32 H32 115.6 . . ?
C32 C33 C34 122.6(8) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
N35 C34 C33 122.1(8) . . ?
N35 C34 C43 109.0(7) . . ?
C33 C34 C43 128.9(8) . . ?
C34 N35 C37 112.2(7) . . ?
C34 N35 C36 125.5(8) . . ?
C37 N35 C36 122.2(8) . . ?
N35 C36 H36A 109.5 . . ?
N35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 124.0(9) . . ?
C42 C37 N35 108.6(8) . . ?
C38 C37 N35 127.3(9) . . ?
C39 C38 C37 115.1(9) . . ?
C39 C38 H38 122.5 . . ?
C37 C38 H38 122.5 . . ?
C38 C39 C40 122.3(10) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C41 C40 C39 119.9(9) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 119.9(9) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 118.7(9) . . ?
C37 C42 C43 109.0(8) . . ?
C41 C42 C43 132.2(9) . . ?
C34 C43 C42 101.0(7) . . ?
C34 C43 C44 116.0(7) . . ?
C42 C43 C44 110.7(7) . . ?
C34 C43 C45 108.0(7) . . ?
C42 C43 C45 110.1(7) . . ?
C44 C43 C45 110.6(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
S2 O51 Y1 149.6(3) . . ?
F55 C54 F56 108.0(8) . . ?
F55 C54 F57 107.1(8) . . ?
F56 C54 F57 106.4(8) . . ?
F55 C54 S2 112.8(7) . . ?
F56 C54 S2 112.7(7) . . ?
F57 C54 S2 109.5(6) . . ?
S3 O61 Y1 154.1(3) . . ?
F67 C64 F66 111.2(10) . . ?
F67 C64 F65 107.2(9) . . ?
F66 C64 F65 106.5(9) . . ?
F67 C64 S3 111.2(8) . . ?
F66 C64 S3 111.7(7) . . ?
F65 C64 S3 108.7(8) . . ?
Cl11 C201 Cl12 113.4(7) . . ?
Cl11 C201 H20A 108.9 . . ?
Cl12 C201 H20A 108.9 . . ?
Cl11 C201 H20B 108.9 . . ?
Cl12 C201 H20B 108.9 . . ?
H20A C201 H20B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -0.2(13) . . . . ?
Y1 N1 C2 C3 178.7(7) . . . . ?
N1 C2 C3 C4 -0.4(14) . . . . ?
C2 C3 C4 C5 1.4(14) . . . . ?
C3 C4 C5 C6 -1.7(13) . . . . ?
C2 N1 C6 C5 -0.2(12) . . . . ?
Y1 N1 C6 C5 -179.1(6) . . . . ?
C2 N1 C6 C7 179.0(7) . . . . ?
Y1 N1 C6 C7 0.1(10) . . . . ?
C4 C5 C6 N1 1.1(12) . . . . ?
C4 C5 C6 C7 -178.0(7) . . . . ?
N1 C6 C7 N8 32.9(10) . . . . ?
C5 C6 C7 N8 -147.9(7) . . . . ?
C6 C7 N8 C9 -170.2(7) . . . . ?
C6 C7 N8 C21 71.2(8) . . . . ?
C6 C7 N8 Y1 -48.0(7) . . . . ?
C7 N8 C9 C10 165.0(7) . . . . ?
C21 N8 C9 C10 -78.8(8) . . . . ?
Y1 N8 C9 C10 43.7(8) . . . . ?
N8 C9 C10 N15 -39.7(10) . . . . ?
N8 C9 C10 C11 139.8(8) . . . . ?
N15 C10 C11 C12 2.0(13) . . . . ?
C9 C10 C11 C12 -177.5(8) . . . . ?
C10 C11 C12 C13 -1.7(13) . . . . ?
C11 C12 C13 C14 0.6(13) . . . . ?
C12 C13 C14 N15 0.3(13) . . . . ?
C13 C14 N15 C10 -0.1(12) . . . . ?
C13 C14 N15 Y1 162.7(6) . . . . ?
C11 C10 N15 C14 -1.0(11) . . . . ?
C9 C10 N15 C14 178.4(7) . . . . ?
C11 C10 N15 Y1 -164.6(6) . . . . ?
C9 C10 N15 Y1 14.9(9) . . . . ?
C9 N8 C21 C22 59.5(9) . . . . ?
C7 N8 C21 C22 178.3(7) . . . . ?
Y1 N8 C21 C22 -63.2(8) . . . . ?
N8 C21 C22 C23 -119.9(8) . . . . ?
N8 C21 C22 C27 63.5(10) . . . . ?
C27 C22 C23 C24 0.3(12) . . . . ?
C21 C22 C23 C24 -176.2(8) . . . . ?
C22 C23 C24 C25 -1.4(12) . . . . ?
C22 C23 C24 N28 178.1(7) . . . . ?
C23 C24 C25 C26 1.5(13) . . . . ?
N28 C24 C25 C26 -178.0(7) . . . . ?
C24 C25 C26 C27 -0.5(12) . . . . ?
C24 C25 C26 C32 -177.9(8) . . . . ?
C23 C22 C27 O31 179.9(7) . . . . ?
C21 C22 C27 O31 -3.5(11) . . . . ?
C23 C22 C27 C26 0.7(11) . . . . ?
C21 C22 C27 C26 177.3(7) . . . . ?
C25 C26 C27 O31 -179.8(7) . . . . ?
C32 C26 C27 O31 -2.7(12) . . . . ?
C25 C26 C27 C22 -0.6(11) . . . . ?
C32 C26 C27 C22 176.6(7) . . . . ?
C25 C24 N28 O29 -5.2(12) . . . . ?
C23 C24 N28 O29 175.3(8) . . . . ?
C25 C24 N28 O30 175.8(8) . . . . ?
C23 C24 N28 O30 -3.7(12) . . . . ?
C22 C27 O31 Y1 -51.2(11) . . . . ?
C26 C27 O31 Y1 128.0(7) . . . . ?
C25 C26 C32 C33 -172.5(8) . . . . ?
C27 C26 C32 C33 10.4(14) . . . . ?
C26 C32 C33 C34 -179.5(8) . . . . ?
C32 C33 C34 N35 -173.1(8) . . . . ?
C32 C33 C34 C43 9.1(13) . . . . ?
C33 C34 N35 C37 179.9(7) . . . . ?
C43 C34 N35 C37 -2.0(9) . . . . ?
C33 C34 N35 C36 2.8(12) . . . . ?
C43 C34 N35 C36 -179.1(7) . . . . ?
C34 N35 C37 C42 -0.3(10) . . . . ?
C36 N35 C37 C42 176.9(7) . . . . ?
C34 N35 C37 C38 -178.2(8) . . . . ?
C36 N35 C37 C38 -1.0(13) . . . . ?
C42 C37 C38 C39 -0.3(13) . . . . ?
N35 C37 C38 C39 177.3(8) . . . . ?
C37 C38 C39 C40 -1.5(14) . . . . ?
C38 C39 C40 C41 1.1(14) . . . . ?
C39 C40 C41 C42 1.1(13) . . . . ?
C38 C37 C42 C41 2.4(13) . . . . ?
N35 C37 C42 C41 -175.6(7) . . . . ?
C38 C37 C42 C43 -179.6(8) . . . . ?
N35 C37 C42 C43 2.4(9) . . . . ?
C40 C41 C42 C37 -2.8(13) . . . . ?
C40 C41 C42 C43 179.8(8) . . . . ?
N35 C34 C43 C42 3.1(8) . . . . ?
C33 C34 C43 C42 -178.9(8) . . . . ?
N35 C34 C43 C44 122.9(8) . . . . ?
C33 C34 C43 C44 -59.2(11) . . . . ?
N35 C34 C43 C45 -112.4(7) . . . . ?
C33 C34 C43 C45 65.6(11) . . . . ?
C37 C42 C43 C34 -3.3(9) . . . . ?
C41 C42 C43 C34 174.3(9) . . . . ?
C37 C42 C43 C44 -126.7(8) . . . . ?
C41 C42 C43 C44 50.8(13) . . . . ?
C37 C42 C43 C45 110.7(8) . . . . ?
C41 C42 C43 C45 -71.8(12) . . . . ?
O52 S2 O51 Y1 110.5(7) . . . . ?
O53 S2 O51 Y1 -25.5(8) . . . . ?
C54 S2 O51 Y1 -137.6(7) . . . . ?
O52 S2 C54 F55 58.3(8) . . . . ?
O53 S2 C54 F55 -178.4(7) . . . . ?
O51 S2 C54 F55 -59.5(8) . . . . ?
O52 S2 C54 F56 -179.1(7) . . . . ?
O53 S2 C54 F56 -55.8(8) . . . . ?
O51 S2 C54 F56 63.1(7) . . . . ?
O52 S2 C54 F57 -60.9(7) . . . . ?
O53 S2 C54 F57 62.4(8) . . . . ?
O51 S2 C54 F57 -178.7(6) . . . . ?
O63 S3 O61 Y1 -128.3(8) . . . . ?
O62 S3 O61 Y1 8.1(10) . . . . ?
C64 S3 O61 Y1 119.5(9) . . . . ?
O63 S3 C64 F67 61.2(9) . . . . ?
O62 S3 C64 F67 -62.5(9) . . . . ?
O61 S3 C64 F67 -179.4(8) . . . . ?
O63 S3 C64 F66 -173.9(8) . . . . ?
O62 S3 C64 F66 62.4(9) . . . . ?
O61 S3 C64 F66 -54.6(9) . . . . ?
O63 S3 C64 F65 -56.6(8) . . . . ?
O62 S3 C64 F65 179.7(7) . . . . ?
O61 S3 C64 F65 62.7(8) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR PR158                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
