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

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

data_SCR5
_database_code_depnum_ccdc_archive 'CCDC 1515791'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 N8 S6'
_chemical_formula_sum            'C34 H30 N8 S6'
_chemical_formula_weight         743.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.184(9)
_cell_length_b                   13.719(15)
_cell_length_c                   16.857(16)
_cell_angle_alpha                112.03(5)
_cell_angle_beta                 90.19(4)
_cell_angle_gamma                106.24(5)
_cell_volume                     1672(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    729
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      19.27

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.450
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.5280
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7452
_diffrn_reflns_av_unetI/netI     0.2423
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.313
_diffrn_reflns_theta_max         28.035
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7452
_reflns_number_gt                3257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)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         7452
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2073
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2017
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.0420(3) 0.7589(2) 0.20826(17) 0.0406(7) Uani 1 1 d . . . . .
S2 S 0.0601(3) 0.98678(19) 0.16761(16) 0.0342(6) Uani 1 1 d . . . . .
S3 S 0.2587(3) 0.71272(18) 0.12011(16) 0.0334(6) Uani 1 1 d . . . . .
S4 S 0.3461(3) 0.91517(17) 0.08154(14) 0.0271(5) Uani 1 1 d . . . . .
S5 S 0.5813(3) 0.65486(18) 0.04025(16) 0.0318(6) Uani 1 1 d . . . . .
S6 S 0.6770(3) 0.85569(17) -0.00254(15) 0.0287(6) Uani 1 1 d . . . . .
N1 N 1.1093(8) 0.5672(5) -0.1053(4) 0.0238(16) Uani 1 1 d . . . . .
N2 N 1.1867(8) 0.7210(5) -0.1338(4) 0.0202(15) Uani 1 1 d . . . . .
N3 N 1.4613(9) 0.6456(5) -0.2225(4) 0.0291(17) Uani 1 1 d . . . . .
N4 N 1.0746(8) 0.8129(6) -0.3943(4) 0.0267(16) Uani 1 1 d . . . . .
N5 N 1.2301(9) 0.9980(6) -0.3564(5) 0.0316(18) Uani 1 1 d . . . . .
N6 N 1.3464(10) 1.0929(6) -0.3029(5) 0.042(2) Uani 1 1 d . . . . .
N7 N 0.9088(8) 0.6315(6) -0.4381(5) 0.0318(18) Uani 1 1 d . . . . .
N8 N 0.8472(9) 0.5367(6) -0.4242(5) 0.040(2) Uani 1 1 d . . . . .
C1 C 0.2524(13) 0.7470(10) 0.4037(7) 0.070(4) Uani 1 1 d . . . . .
H1A H 0.3384 0.8062 0.4471 0.105 Uiso 1 1 calc R U . . .
H1B H 0.1614 0.7153 0.4308 0.105 Uiso 1 1 calc R U . . .
H1C H 0.3024 0.6915 0.3699 0.105 Uiso 1 1 calc R U . . .
C2 C 0.1821(13) 0.7904(9) 0.3466(6) 0.054(3) Uani 1 1 d . . . . .
H2A H 0.2752 0.8238 0.3206 0.065 Uiso 1 1 calc R U . . .
H2B H 0.1343 0.8476 0.3814 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0464(11) 0.7032(8) 0.2767(6) 0.044(3) Uani 1 1 d . . . . .
H3A H -0.0458 0.6687 0.3025 0.053 Uiso 1 1 calc R U . . .
H3B H 0.0947 0.6468 0.2409 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4203(12) 1.1955(8) 0.3822(6) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.4635 1.1825 0.4291 0.075 Uiso 1 1 calc R U . . .
H4B H 0.5138 1.2203 0.3531 0.075 Uiso 1 1 calc R U . . .
H4C H 0.3634 1.2510 0.4041 0.075 Uiso 1 1 calc R U . . .
C5 C 0.2951(11) 1.0901(7) 0.3196(6) 0.038(2) Uani 1 1 d . . . . .
H5A H 0.2019 1.0646 0.3494 0.046 Uiso 1 1 calc R U . . .
H5B H 0.3524 1.0338 0.2984 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2208(10) 1.1063(6) 0.2421(5) 0.030(2) Uani 1 1 d . . . . .
H6A H 0.3143 1.1279 0.2110 0.036 Uiso 1 1 calc R U . . .
H6B H 0.1715 1.1665 0.2643 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1323(10) 0.7991(7) 0.1580(6) 0.028(2) Uani 1 1 d . . . . .
C8 C 0.1737(10) 0.8898(7) 0.1410(5) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.4001(11) 0.7961(7) 0.0773(5) 0.029(2) Uani 1 1 d . . . . .
C10 C 0.5366(10) 0.7735(6) 0.0434(5) 0.0227(18) Uani 1 1 d . . . . .
C11 C 0.8078(10) 0.7695(6) -0.0314(5) 0.0229(19) Uani 1 1 d . . . . .
C12 C 0.7651(9) 0.6743(6) -0.0119(5) 0.0218(19) Uani 1 1 d . . . . .
C13 C 0.8527(10) 0.5991(6) -0.0345(5) 0.0219(19) Uani 1 1 d . . . . .
H13 H 0.8200 0.5359 -0.0227 0.026 Uiso 1 1 calc R U . . .
C14 C 0.9981(10) 0.6240(6) -0.0775(5) 0.0251(19) Uani 1 1 d . . . . .
C15 C 1.0406(9) 0.7206(6) -0.0946(5) 0.0218(18) Uani 1 1 d . . . . .
C16 C 0.9517(10) 0.7954(6) -0.0730(5) 0.0218(18) Uani 1 1 d . . . . .
H16 H 0.9839 0.8586 -0.0850 0.026 Uiso 1 1 calc R U . . .
C17 C 1.2216(10) 0.6249(6) -0.1399(5) 0.0229(19) Uani 1 1 d . . . . .
C18 C 1.3647(10) 0.5909(6) -0.1793(5) 0.0216(18) Uani 1 1 d . . . . .
C19 C 1.3943(11) 0.5000(7) -0.1700(6) 0.030(2) Uani 1 1 d . . . . .
H19 H 1.3233 0.4619 -0.1415 0.036 Uiso 1 1 calc R U . . .
C20 C 1.5299(11) 0.4700(7) -0.2041(5) 0.033(2) Uani 1 1 d . . . . .
H20 H 1.5560 0.4114 -0.1977 0.040 Uiso 1 1 calc R U . . .
C21 C 1.6297(11) 0.5255(7) -0.2483(5) 0.031(2) Uani 1 1 d . . . . .
H21 H 1.7225 0.5045 -0.2727 0.038 Uiso 1 1 calc R U . . .
C22 C 1.5900(11) 0.6113(7) -0.2555(5) 0.035(2) Uani 1 1 d . . . . .
H22 H 1.6580 0.6483 -0.2857 0.042 Uiso 1 1 calc R U . . .
C23 C 1.2819(10) 0.8122(6) -0.1571(5) 0.0236(19) Uani 1 1 d . . . . .
H23A H 1.3987 0.8098 -0.1628 0.028 Uiso 1 1 calc R U . . .
H23B H 1.2863 0.8814 -0.1104 0.028 Uiso 1 1 calc R U . . .
C24 C 1.1862(10) 0.9026(7) -0.3359(6) 0.027(2) Uani 1 1 d . . . . .
C25 C 1.2540(10) 0.9064(7) -0.2584(5) 0.028(2) Uani 1 1 d . . . . .
H25 H 1.3300 0.9713 -0.2189 0.034 Uiso 1 1 calc R U . . .
C26 C 1.2055(10) 0.8110(6) -0.2412(5) 0.0222(18) Uani 1 1 d . . . . .
C27 C 1.0936(10) 0.7163(7) -0.3008(5) 0.0254(19) Uani 1 1 d . . . . .
H27 H 1.0608 0.6508 -0.2921 0.030 Uiso 1 1 calc R U . . .
C28 C 1.0310(11) 0.7235(7) -0.3757(5) 0.028(2) Uani 1 1 d . . . . .
C29 C 1.1677(13) 1.0077(8) -0.4279(6) 0.046(3) Uani 1 1 d . . . . .
H29 H 1.0878 0.9532 -0.4732 0.056 Uiso 1 1 calc R U . . .
C30 C 1.3551(13) 1.1604(8) -0.3440(7) 0.048(3) Uani 1 1 d . . . . .
H30 H 1.4284 1.2323 -0.3233 0.058 Uiso 1 1 calc R U . . .
C31 C 1.2478(13) 1.1148(9) -0.4186(7) 0.050(3) Uani 1 1 d . . . . .
H31 H 1.2317 1.1484 -0.4554 0.060 Uiso 1 1 calc R U . . .
C32 C 0.8405(12) 0.6250(8) -0.5151(6) 0.041(2) Uani 1 1 d . . . . .
H32 H 0.8641 0.6798 -0.5370 0.050 Uiso 1 1 calc R U . . .
C33 C 0.7396(12) 0.4706(8) -0.4922(7) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.6755 0.3989 -0.5012 0.062 Uiso 1 1 calc R U . . .
C34 C 0.7315(12) 0.5217(9) -0.5520(6) 0.051(3) Uani 1 1 d . . . . .
H34 H 0.6648 0.4899 -0.6053 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.725(8) . ?
S1 C3 1.844(10) . ?
S2 C8 1.756(9) . ?
S2 C6 1.798(8) . ?
S3 C7 1.734(8) . ?
S3 C9 1.747(8) . ?
S4 C8 1.764(8) . ?
S4 C9 1.785(8) . ?
S5 C10 1.747(8) . ?
S5 C12 1.751(8) . ?
S6 C11 1.750(8) . ?
S6 C10 1.768(8) . ?
N1 C17 1.324(9) . ?
N1 C14 1.334(10) . ?
N2 C15 1.368(9) . ?
N2 C17 1.393(10) . ?
N2 C23 1.467(9) . ?
N3 C22 1.313(10) . ?
N3 C18 1.342(9) . ?
N4 C28 1.332(10) . ?
N4 C24 1.333(10) . ?
N5 N6 1.354(10) . ?
N5 C29 1.371(11) . ?
N5 C24 1.429(10) . ?
N6 C30 1.338(11) . ?
N7 N8 1.365(9) . ?
N7 C32 1.374(11) . ?
N7 C28 1.411(10) . ?
N8 C33 1.296(11) . ?
C1 C2 1.494(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.498(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.508(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.554(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.333(11) . ?
C9 C10 1.318(10) . ?
C11 C16 1.401(10) . ?
C11 C12 1.416(10) . ?
C12 C13 1.357(10) . ?
C13 C14 1.423(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.411(11) . ?
C15 C16 1.361(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.453(10) . ?
C18 C19 1.396(11) . ?
C19 C20 1.347(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.352(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C26 1.540(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.394(11) . ?
C25 C26 1.397(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(11) . ?
C27 C28 1.409(11) . ?
C27 H27 0.9300 . ?
C29 C31 1.379(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.355(13) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C34 1.349(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.438(14) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

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
C7 S1 C3 101.9(4) . . ?
C8 S2 C6 100.2(4) . . ?
C7 S3 C9 95.9(4) . . ?
C8 S4 C9 92.3(4) . . ?
C10 S5 C12 95.5(4) . . ?
C11 S6 C10 93.4(4) . . ?
C17 N1 C14 105.2(6) . . ?
C15 N2 C17 105.7(6) . . ?
C15 N2 C23 123.0(7) . . ?
C17 N2 C23 131.2(6) . . ?
C22 N3 C18 117.0(7) . . ?
C28 N4 C24 116.2(7) . . ?
N6 N5 C29 112.2(7) . . ?
N6 N5 C24 120.4(7) . . ?
C29 N5 C24 127.4(8) . . ?
C30 N6 N5 102.8(8) . . ?
N8 N7 C32 113.6(7) . . ?
N8 N7 C28 119.7(7) . . ?
C32 N7 C28 126.7(8) . . ?
C33 N8 N7 103.9(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 113.1(10) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 S1 112.5(7) . . ?
C2 C3 H3A 109.1 . . ?
S1 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
S1 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C5 C6 111.8(8) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 S2 114.8(6) . . ?
C5 C6 H6A 108.6 . . ?
S2 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
S2 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 S1 125.1(6) . . ?
C8 C7 S3 116.1(6) . . ?
S1 C7 S3 118.8(5) . . ?
C7 C8 S2 125.0(6) . . ?
C7 C8 S4 120.2(6) . . ?
S2 C8 S4 114.7(5) . . ?
C10 C9 S3 123.2(6) . . ?
C10 C9 S4 121.6(6) . . ?
S3 C9 S4 115.2(5) . . ?
C9 C10 S5 119.4(6) . . ?
C9 C10 S6 123.3(6) . . ?
S5 C10 S6 117.3(5) . . ?
C16 C11 C12 121.3(7) . . ?
C16 C11 S6 119.9(6) . . ?
C12 C11 S6 118.8(6) . . ?
C13 C12 C11 123.9(7) . . ?
C13 C12 S5 120.9(6) . . ?
C11 C12 S5 115.1(6) . . ?
C12 C13 C14 115.3(7) . . ?
C12 C13 H13 122.4 . . ?
C14 C13 H13 122.4 . . ?
N1 C14 C15 111.6(7) . . ?
N1 C14 C13 128.5(7) . . ?
C15 C14 C13 119.9(7) . . ?
C16 C15 N2 130.0(7) . . ?
C16 C15 C14 125.0(7) . . ?
N2 C15 C14 105.0(7) . . ?
C15 C16 C11 114.6(7) . . ?
C15 C16 H16 122.7 . . ?
C11 C16 H16 122.7 . . ?
N1 C17 N2 112.4(7) . . ?
N1 C17 C18 123.2(7) . . ?
N2 C17 C18 124.4(7) . . ?
N3 C18 C19 122.8(7) . . ?
N3 C18 C17 120.2(7) . . ?
C19 C18 C17 116.9(7) . . ?
C20 C19 C18 117.4(7) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C19 C20 C21 120.2(8) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 118.5(8) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
N3 C22 C21 124.1(8) . . ?
N3 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N2 C23 C26 114.5(6) . . ?
N2 C23 H23A 108.6 . . ?
C26 C23 H23A 108.6 . . ?
N2 C23 H23B 108.6 . . ?
C26 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
N4 C24 C25 123.5(8) . . ?
N4 C24 N5 115.4(8) . . ?
C25 C24 N5 121.1(8) . . ?
C24 C25 C26 118.7(8) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 119.4(8) . . ?
C27 C26 C23 120.8(7) . . ?
C25 C26 C23 119.8(7) . . ?
C26 C27 C28 116.6(8) . . ?
C26 C27 H27 121.7 . . ?
C28 C27 H27 121.7 . . ?
N4 C28 C27 125.6(8) . . ?
N4 C28 N7 114.2(8) . . ?
C27 C28 N7 120.2(8) . . ?
N5 C29 C31 105.8(9) . . ?
N5 C29 H29 127.1 . . ?
C31 C29 H29 127.1 . . ?
N6 C30 C31 114.2(9) . . ?
N6 C30 H30 122.9 . . ?
C31 C30 H30 122.9 . . ?
C30 C31 C29 105.0(9) . . ?
C30 C31 H31 127.5 . . ?
C29 C31 H31 127.5 . . ?
C34 C32 N7 104.7(9) . . ?
C34 C32 H32 127.6 . . ?
N7 C32 H32 127.6 . . ?
N8 C33 C34 111.7(9) . . ?
N8 C33 H33 124.1 . . ?
C34 C33 H33 124.1 . . ?
C32 C34 C33 106.0(9) . . ?
C32 C34 H34 127.0 . . ?
C33 C34 H34 127.0 . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.158



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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1515792'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H31 N5 S6'
_chemical_formula_sum            'C34 H31 N5 S6'
_chemical_formula_weight         702.00

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.1794(14)
_cell_length_b                   14.562(2)
_cell_length_c                   14.923(3)
_cell_angle_alpha                111.939(8)
_cell_angle_beta                 95.390(6)
_cell_angle_gamma                96.410(7)
_cell_volume                     1620.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1179
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      22.43

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.457
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.5089
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13955
_diffrn_reflns_av_unetI/netI     0.1990
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.487
_diffrn_reflns_theta_max         27.722
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7348
_reflns_number_gt                3151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_vrf_PLAT026_shelx               
;
PROBLEM: Ratio Observed / Unique Reflections too Low 46 Perc.
RESPONSE:
Rather low number of observed reflections: this data set collected is the best
we could do, given the quality of the weakly diffracting crystals 
(many crystallization attempts).
;

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0958P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7348
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2349
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.2904(2) 1.04497(14) 0.15036(13) 0.0373(5) Uani 1 1 d . . . . .
S2 S -0.1776(2) 1.19745(14) 0.38469(13) 0.0384(5) Uani 1 1 d . . . . .
S3 S 0.0100(2) 0.95006(12) 0.17405(12) 0.0293(4) Uani 1 1 d . . . . .
S4 S 0.1213(2) 1.09221(12) 0.37829(12) 0.0317(4) Uani 1 1 d . . . . .
S5 S 0.3616(2) 0.86020(12) 0.17867(12) 0.0303(4) Uani 1 1 d . . . . .
S6 S 0.4681(2) 1.01396(12) 0.38008(12) 0.0334(5) Uani 1 1 d . . . . .
N1 N 0.9992(6) 0.8395(4) 0.3869(4) 0.0259(12) Uani 1 1 d . . . . .
N2 N 0.9188(6) 0.7241(3) 0.2317(3) 0.0230(12) Uani 1 1 d . . . . .
N3 N 1.1741(7) 0.6156(4) 0.2715(4) 0.0331(14) Uani 1 1 d . . . . .
N4 N 0.5905(6) 0.3813(4) 0.0072(4) 0.0301(13) Uani 1 1 d . . . . .
N5 N 0.6105(7) 0.4127(4) 0.2593(4) 0.0334(13) Uani 1 1 d . . . . .
C1 C -0.0447(9) 1.2715(5) 0.0802(5) 0.0438(19) Uani 1 1 d . . . . .
H1A H 0.0088 1.3380 0.1222 0.066 Uiso 1 1 calc R U . . .
H1B H 0.0350 1.2350 0.0446 0.066 Uiso 1 1 calc R U . . .
H1C H -0.1328 1.2755 0.0351 0.066 Uiso 1 1 calc R U . . .
C2 C -0.1161(8) 1.2181(5) 0.1411(5) 0.0374(17) Uani 1 1 d . . . . .
H2A H -0.0269 1.2157 0.1875 0.045 Uiso 1 1 calc R U . . .
H2B H -0.1947 1.2562 0.1779 0.045 Uiso 1 1 calc R U . . .
C3 C -0.2026(8) 1.1128(5) 0.0802(5) 0.0345(16) Uani 1 1 d . . . . .
H3A H -0.1237 1.0753 0.0431 0.041 Uiso 1 1 calc R U . . .
H3B H -0.2914 1.1157 0.0339 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2115(10) 1.4382(5) 0.4729(6) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.2672 1.4695 0.4354 0.083 Uiso 1 1 calc R U . . .
H4B H 0.1619 1.4867 0.5211 0.083 Uiso 1 1 calc R U . . .
H4C H 0.2904 1.4118 0.5046 0.083 Uiso 1 1 calc R U . . .
C5 C 0.0777(8) 1.3537(5) 0.4059(5) 0.0408(18) Uani 1 1 d . . . . .
H5A H 0.1283 1.3057 0.3564 0.049 Uiso 1 1 calc R U . . .
H5B H -0.0003 1.3805 0.3729 0.049 Uiso 1 1 calc R U . . .
C6 C -0.0165(9) 1.3001(5) 0.4604(5) 0.0391(18) Uani 1 1 d . . . . .
H6A H -0.0666 1.3487 0.5096 0.047 Uiso 1 1 calc R U . . .
H6B H 0.0626 1.2746 0.4940 0.047 Uiso 1 1 calc R U . . .
C7 C -0.1102(8) 1.0446(5) 0.2234(4) 0.0279(15) Uani 1 1 d . . . . .
C8 C -0.0600(8) 1.1085(5) 0.3175(5) 0.0305(15) Uani 1 1 d . . . . .
C9 C 0.1690(7) 0.9963(5) 0.2741(4) 0.0278(15) Uani 1 1 d . . . . .
C10 C 0.3139(8) 0.9623(4) 0.2775(4) 0.0271(14) Uani 1 1 d . . . . .
C11 C 0.5528(7) 0.8541(4) 0.2387(4) 0.0249(14) Uani 1 1 d . . . . .
C12 C 0.6039(7) 0.9269(4) 0.3342(4) 0.0253(14) Uani 1 1 d . . . . .
C13 C 0.7508(7) 0.9297(4) 0.3907(4) 0.0243(14) Uani 1 1 d . . . . .
H13 H 0.7830 0.9783 0.4535 0.029 Uiso 1 1 calc R U . . .
C14 C 0.8486(7) 0.8557(4) 0.3485(4) 0.0232(14) Uani 1 1 d . . . . .
C15 C 0.7941(7) 0.7851(4) 0.2527(4) 0.0250(14) Uani 1 1 d . . . . .
C16 C 0.6503(7) 0.7818(4) 0.1941(4) 0.0227(13) Uani 1 1 d . . . . .
H16 H 0.6209 0.7353 0.1302 0.027 Uiso 1 1 calc R U . . .
C17 C 1.0352(7) 0.7605(4) 0.3147(4) 0.0250(14) Uani 1 1 d . . . . .
C18 C 1.1832(7) 0.7141(5) 0.3248(4) 0.0259(14) Uani 1 1 d . . . . .
C19 C 1.3215(8) 0.7721(4) 0.3929(4) 0.0278(15) Uani 1 1 d . . . . .
H19 H 1.3227 0.8398 0.4294 0.033 Uiso 1 1 calc R U . . .
C20 C 1.4577(8) 0.7258(5) 0.4047(5) 0.0354(17) Uani 1 1 d . . . . .
H20 H 1.5512 0.7619 0.4499 0.042 Uiso 1 1 calc R U . . .
C21 C 1.4511(8) 0.6252(5) 0.3479(5) 0.0357(17) Uani 1 1 d . . . . .
H21 H 1.5421 0.5932 0.3519 0.043 Uiso 1 1 calc R U . . .
C22 C 1.3079(9) 0.5736(5) 0.2854(5) 0.0399(18) Uani 1 1 d . . . . .
H22 H 1.3027 0.5051 0.2505 0.048 Uiso 1 1 calc R U . . .
C23 C 0.9358(7) 0.6593(4) 0.1333(4) 0.0243(14) Uani 1 1 d . . . . .
H23A H 1.0477 0.6432 0.1331 0.029 Uiso 1 1 calc R U . . .
H23B H 0.9217 0.6957 0.0911 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8127(7) 0.5621(4) 0.0912(4) 0.0230(14) Uani 1 1 d . . . . .
C25 C 0.7682(8) 0.5149(4) -0.0095(4) 0.0295(15) Uani 1 1 d . . . . .
H25 H 0.8119 0.5427 -0.0506 0.035 Uiso 1 1 calc R U . . .
C26 C 0.6589(8) 0.4269(5) -0.0469(5) 0.0331(16) Uani 1 1 d . . . . .
H26 H 0.6300 0.3964 -0.1144 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7465(7) 0.5161(4) 0.1499(5) 0.0273(15) Uani 1 1 d . . . . .
H27 H 0.7743 0.5450 0.2175 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6372(7) 0.4252(4) 0.1040(4) 0.0247(14) Uani 1 1 d . . . . .
C29 C 0.5640(8) 0.3705(5) 0.1620(5) 0.0290(15) Uani 1 1 d . . . . .
C30 C 0.4626(7) 0.2794(4) 0.1160(5) 0.0303(15) Uani 1 1 d . . . . .
H30 H 0.4326 0.2538 0.0485 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4038(8) 0.2246(5) 0.1689(5) 0.0342(16) Uani 1 1 d . . . . .
C32 C 0.4510(8) 0.2681(5) 0.2702(5) 0.0379(17) Uani 1 1 d . . . . .
H32 H 0.4163 0.2354 0.3097 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5503(9) 0.3609(5) 0.3100(5) 0.0383(17) Uani 1 1 d . . . . .
H33 H 0.5777 0.3899 0.3776 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2998(8) 0.1243(5) 0.1202(5) 0.0434(19) Uani 1 1 d . . . . .
H34A H 0.1956 0.1253 0.1451 0.065 Uiso 1 1 calc R U . . .
H34B H 0.3566 0.0753 0.1330 0.065 Uiso 1 1 calc R U . . .
H34C H 0.2798 0.1074 0.0511 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.751(6) . ?
S1 C3 1.829(6) . ?
S2 C8 1.760(6) . ?
S2 C6 1.807(7) . ?
S3 C9 1.750(6) . ?
S3 C7 1.757(6) . ?
S4 C8 1.751(6) . ?
S4 C9 1.770(6) . ?
S5 C11 1.756(6) . ?
S5 C10 1.771(6) . ?
S6 C10 1.751(6) . ?
S6 C12 1.766(6) . ?
N1 C17 1.334(7) . ?
N1 C14 1.391(7) . ?
N2 C17 1.377(7) . ?
N2 C15 1.408(7) . ?
N2 C23 1.448(7) . ?
N3 C18 1.344(7) . ?
N3 C22 1.348(8) . ?
N4 C28 1.338(7) . ?
N4 C26 1.346(8) . ?
N5 C33 1.340(8) . ?
N5 C29 1.344(8) . ?
C1 C2 1.517(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.507(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.511(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.525(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.354(9) . ?
C9 C10 1.338(8) . ?
C11 C16 1.396(8) . ?
C11 C12 1.411(8) . ?
C12 C13 1.389(8) . ?
C13 C14 1.406(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(8) . ?
C15 C16 1.383(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.473(8) . ?
C18 C19 1.399(8) . ?
C19 C20 1.395(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.520(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.389(8) . ?
C24 C27 1.399(8) . ?
C25 C26 1.367(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.402(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.499(8) . ?
C29 C30 1.373(8) . ?
C30 C31 1.396(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.399(9) . ?
C31 C34 1.483(9) . ?
C32 C33 1.379(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
C7 S1 C3 100.5(3) . . ?
C8 S2 C6 101.7(3) . . ?
C9 S3 C7 95.3(3) . . ?
C8 S4 C9 94.8(3) . . ?
C11 S5 C10 95.9(3) . . ?
C10 S6 C12 96.0(3) . . ?
C17 N1 C14 103.8(5) . . ?
C17 N2 C15 105.9(5) . . ?
C17 N2 C23 128.9(5) . . ?
C15 N2 C23 122.9(5) . . ?
C18 N3 C22 116.7(6) . . ?
C28 N4 C26 116.7(5) . . ?
C33 N5 C29 116.0(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 112.8(5) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 S1 114.5(5) . . ?
C2 C3 H3A 108.6 . . ?
S1 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
S1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C5 C6 112.5(6) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 S2 115.0(5) . . ?
C5 C6 H6A 108.5 . . ?
S2 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
S2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 S1 125.2(5) . . ?
C8 C7 S3 116.8(5) . . ?
S1 C7 S3 117.9(3) . . ?
C7 C8 S4 117.6(5) . . ?
C7 C8 S2 123.6(5) . . ?
S4 C8 S2 118.5(4) . . ?
C10 C9 S3 125.4(5) . . ?
C10 C9 S4 120.2(5) . . ?
S3 C9 S4 114.3(3) . . ?
C9 C10 S6 122.6(5) . . ?
C9 C10 S5 122.1(5) . . ?
S6 C10 S5 115.2(4) . . ?
C16 C11 C12 121.6(6) . . ?
C16 C11 S5 121.9(4) . . ?
C12 C11 S5 116.4(4) . . ?
C13 C12 C11 122.5(5) . . ?
C13 C12 S6 121.2(4) . . ?
C11 C12 S6 116.3(5) . . ?
C12 C13 C14 116.9(5) . . ?
C12 C13 H13 121.5 . . ?
C14 C13 H13 121.5 . . ?
N1 C14 C13 129.9(5) . . ?
N1 C14 C15 111.3(5) . . ?
C13 C14 C15 118.8(6) . . ?
C16 C15 C14 125.5(5) . . ?
C16 C15 N2 129.7(5) . . ?
C14 C15 N2 104.9(5) . . ?
C15 C16 C11 114.6(5) . . ?
C15 C16 H16 122.7 . . ?
C11 C16 H16 122.7 . . ?
N1 C17 N2 114.1(5) . . ?
N1 C17 C18 122.7(6) . . ?
N2 C17 C18 123.1(5) . . ?
N3 C18 C19 123.2(6) . . ?
N3 C18 C17 117.6(6) . . ?
C19 C18 C17 119.1(6) . . ?
C20 C19 C18 118.3(6) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 118.7(6) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N3 C22 C21 124.2(6) . . ?
N3 C22 H22 117.9 . . ?
C21 C22 H22 117.9 . . ?
N2 C23 C24 114.3(5) . . ?
N2 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N2 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C27 118.4(6) . . ?
C25 C24 C23 119.2(6) . . ?
C27 C24 C23 122.3(5) . . ?
C26 C25 C24 118.9(6) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N4 C26 C25 124.4(6) . . ?
N4 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
C24 C27 C28 118.1(6) . . ?
C24 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
N4 C28 C27 123.5(6) . . ?
N4 C28 C29 115.5(5) . . ?
C27 C28 C29 121.1(5) . . ?
N5 C29 C30 122.8(6) . . ?
N5 C29 C28 116.5(5) . . ?
C30 C29 C28 120.6(6) . . ?
C29 C30 C31 121.0(6) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 116.7(6) . . ?
C30 C31 C34 121.8(6) . . ?
C32 C31 C34 121.5(6) . . ?
C33 C32 C31 118.1(7) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
N5 C33 C32 125.5(7) . . ?
N5 C33 H33 117.3 . . ?
C32 C33 H33 117.3 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.673
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.184



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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1515793'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H37 F36 N5 O12 S6 Yb2, C H2 Cl2'
_chemical_formula_sum            'C65 H39 Cl2 F36 N5 O12 S6 Yb2'
_chemical_formula_weight         2375.35

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'
F F 0.0171 0.0103 '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'
Yb Yb -0.3850 5.5486 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.5259(6)
_cell_length_b                   16.3942(9)
_cell_length_c                   22.1956(12)
_cell_angle_alpha                87.532(2)
_cell_angle_beta                 88.446(2)
_cell_angle_gamma                74.477(2)
_cell_volume                     4387.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.59

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_F_000             2308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    2.456
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.4738
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54840
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.918
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             19960
_reflns_number_gt                14598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0923P)²+6.5097P] 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         19960
_refine_ls_number_parameters     1155
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1755
_refine_ls_wR_factor_gt          0.1541
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Yb1 Yb 0.26976(2) 0.23834(2) 0.87098(2) 0.02080(9) Uani 1 1 d . . . . .
Yb2 Yb 0.71614(2) -0.21806(2) 0.58024(2) 0.02075(9) Uani 1 1 d . . . . .
S1 S 1.12425(16) 0.13873(15) 1.19473(11) 0.0449(6) Uani 1 1 d . . . . .
S2 S 1.24102(14) -0.06493(13) 1.16602(9) 0.0329(4) Uani 1 1 d . . . . .
S3 S 0.93882(15) 0.12528(13) 1.11566(9) 0.0318(4) Uani 1 1 d . . . . .
S4 S 1.04071(14) -0.05507(12) 1.09214(8) 0.0254(4) Uani 1 1 d . . . . .
S5 S 0.72325(13) 0.12277(11) 1.04033(8) 0.0232(4) Uani 1 1 d . . . . .
S6 S 0.82392(13) -0.05955(11) 1.01667(8) 0.0228(4) Uani 1 1 d . . . . .
O1 O 0.3827(4) 0.2173(3) 0.7875(2) 0.0315(12) Uani 1 1 d . . . . .
O2 O 0.1635(4) 0.3013(3) 0.7892(2) 0.0321(12) Uani 1 1 d . . . . .
O3 O 0.2591(4) 0.2473(3) 0.9744(2) 0.0274(11) Uani 1 1 d . . . . .
O4 O 0.0876(4) 0.2474(3) 0.8971(2) 0.0269(11) Uani 1 1 d . . . . .
O5 O 0.4196(4) 0.2890(3) 0.8918(2) 0.0302(12) Uani 1 1 d . . . . .
O6 O 0.2013(4) 0.3804(3) 0.8860(2) 0.0331(12) Uani 1 1 d . . . . .
O7 O 0.8460(4) -0.1482(3) 0.6016(2) 0.0283(11) Uani 1 1 d . . . . .
O8 O 0.8868(4) -0.3081(3) 0.5589(2) 0.0335(12) Uani 1 1 d . . . . .
O9 O 0.6312(4) -0.0774(3) 0.5679(2) 0.0314(12) Uani 1 1 d . . . . .
O10 O 0.7565(4) -0.1809(3) 0.4833(2) 0.0349(12) Uani 1 1 d . . . . .
O11 O 0.5326(4) -0.2093(3) 0.6010(2) 0.0275(11) Uani 1 1 d . . . . .
O12 O 0.6695(4) -0.3127(3) 0.5207(2) 0.0287(11) Uani 1 1 d . . . . .
N1 N 0.2236(4) 0.1146(4) 0.8284(2) 0.0229(12) Uani 1 1 d . . . . .
N2 N 0.4035(4) 0.1034(3) 0.8946(2) 0.0186(11) Uani 1 1 d . . . . .
N3 N 0.4857(4) -0.0331(3) 0.8767(2) 0.0179(11) Uani 1 1 d . . . . .
N4 N 0.6763(4) -0.1814(3) 0.6876(2) 0.0204(12) Uani 1 1 d . . . . .
N5 N 0.7360(4) -0.3422(4) 0.6497(3) 0.0240(12) Uani 1 1 d . . . . .
F1 F 0.5281(7) 0.1333(5) 0.7068(3) 0.131(4) Uani 1 1 d . . . . .
F2 F 0.5567(5) 0.2556(7) 0.7180(4) 0.122(4) Uani 1 1 d . . . . .
F3 F 0.4736(5) 0.2331(4) 0.6391(3) 0.078(2) Uani 1 1 d . . . . .
F4 F 0.1026(5) 0.4004(5) 0.6482(3) 0.099(3) Uani 1 1 d . . . . .
F5 F 0.0353(5) 0.4453(3) 0.7337(3) 0.0658(17) Uani 1 1 d . . . . .
F6 F 0.0039(4) 0.3349(4) 0.7000(3) 0.0600(15) Uani 1 1 d . . . . .
F7 F 0.2913(5) 0.2683(4) 1.0918(3) 0.093(3) Uani 1 1 d . . . . .
F8 F 0.2324(7) 0.3913(4) 1.0540(3) 0.087(2) Uani 1 1 d . . . . .
F9 F 0.1268(5) 0.3373(5) 1.1061(2) 0.078(2) Uani 1 1 d . . . . .
F10 F -0.1456(4) 0.2707(4) 0.9778(3) 0.0677(17) Uani 1 1 d . . . . .
F11 F -0.1395(4) 0.3844(3) 0.9289(3) 0.0553(14) Uani 1 1 d . . . . .
F12 F -0.1222(4) 0.2711(4) 0.8818(2) 0.0575(16) Uani 1 1 d . . . . .
F13 F 0.6109(6) 0.3353(5) 0.8632(5) 0.1113(17) Uani 1 1 d . U . . .
F14 F 0.6013(6) 0.3035(5) 0.9553(4) 0.1113(17) Uani 1 1 d . U . . .
F15 F 0.5677(5) 0.4325(5) 0.9227(4) 0.1113(17) Uani 1 1 d . U . . .
F16 F 0.1883(6) 0.5813(4) 0.9342(4) 0.092(3) Uani 1 1 d . . . . .
F17 F 0.1046(6) 0.5529(4) 0.8610(3) 0.088(2) Uani 1 1 d . . . . .
F18 F 0.0701(5) 0.5099(3) 0.9495(3) 0.0714(19) Uani 1 1 d . . . . .
F19 F 0.9103(4) -0.0054(3) 0.5895(3) 0.0690(18) Uani 1 1 d . . . . .
F20 F 1.0262(5) -0.0865(4) 0.6493(3) 0.0703(18) Uani 1 1 d . . . . .
F21 F 1.0696(4) -0.0713(4) 0.5568(3) 0.0644(17) Uani 1 1 d . . . . .
F22A F 1.1582(8) -0.3565(6) 0.5012(6) 0.094(2) Uani 0.694(8) 1 d D U P A 1
F23A F 1.0249(8) -0.3957(7) 0.4692(5) 0.094(2) Uani 0.694(8) 1 d D . P A 1
F24A F 1.0842(8) -0.4355(7) 0.5558(5) 0.094(2) Uani 0.694(8) 1 d D . P A 1
F23B F 1.0383(19) -0.4369(15) 0.5127(11) 0.094(2) Uani 0.306(8) 1 d D . P A 2
F24B F 1.1597(17) -0.3855(15) 0.5533(11) 0.094(2) Uani 0.306(8) 1 d D . P A 2
F22B F 1.109(2) -0.3482(14) 0.4622(10) 0.094(2) Uani 0.306(8) 1 d D U P A 2
F25 F 0.6139(7) 0.1287(5) 0.5144(4) 0.1154(17) Uani 1 1 d . U . . .
F26 F 0.6531(7) 0.0824(5) 0.6009(4) 0.1154(17) Uani 1 1 d . . . . .
F27 F 0.5036(8) 0.0871(5) 0.5627(4) 0.1154(17) Uani 1 1 d . U . . .
F28 F 0.7381(7) -0.1154(7) 0.3534(3) 0.121(4) Uani 1 1 d . . . . .
F29 F 0.8869(10) -0.1911(6) 0.3878(4) 0.155(5) Uani 1 1 d . . . . .
F30 F 0.8615(8) -0.0602(6) 0.3810(3) 0.114(3) Uani 1 1 d . . . . .
F31 F 0.3050(5) -0.1491(5) 0.6116(4) 0.127(4) Uani 1 1 d . . . . .
F32 F 0.3701(5) -0.2317(6) 0.6811(3) 0.111(3) Uani 1 1 d . . . . .
F33 F 0.2904(6) -0.2742(6) 0.6133(5) 0.128(4) Uani 1 1 d . . . . .
F34 F 0.5110(5) -0.4223(5) 0.4510(3) 0.088(2) Uani 1 1 d . . . . .
F35 F 0.6536(6) -0.4873(4) 0.5000(3) 0.080(2) Uani 1 1 d . . . . .
F36 F 0.6685(5) -0.4045(4) 0.4267(2) 0.0690(18) Uani 1 1 d . . . . .
C1 C 0.9505(8) 0.3440(6) 1.2907(5) 0.058(3) Uani 1 1 d . . . . .
H1A H 0.9803 0.3787 1.3157 0.087 Uiso 1 1 calc R U . . .
H1B H 0.9067 0.3789 1.2597 0.087 Uiso 1 1 calc R U . . .
H1C H 0.9049 0.3163 1.3149 0.087 Uiso 1 1 calc R U . . .
C2 C 1.0454(7) 0.2776(6) 1.2620(4) 0.046(2) Uani 1 1 d . . . . .
H2A H 1.0921 0.3060 1.2384 0.055 Uiso 1 1 calc R U . . .
H2B H 1.0903 0.2435 1.2936 0.055 Uiso 1 1 calc R U . . .
C3 C 1.0056(7) 0.2202(6) 1.2218(4) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.9663 0.2530 1.1879 0.051 Uiso 1 1 calc R U . . .
H3B H 0.9550 0.1941 1.2442 0.051 Uiso 1 1 calc R U . . .
C4 C 1.1595(8) -0.1813(7) 1.3255(4) 0.058(3) Uani 1 1 d . . . . .
H4A H 1.1442 -0.1600 1.3653 0.087 Uiso 1 1 calc R U . . .
H4B H 1.0965 -0.1974 1.3115 0.087 Uiso 1 1 calc R U . . .
H4C H 1.2228 -0.2297 1.3264 0.087 Uiso 1 1 calc R U . . .
C5 C 1.1838(7) -0.1116(6) 1.2824(4) 0.0395(19) Uani 1 1 d . . . . .
H5A H 1.1203 -0.0623 1.2819 0.047 Uiso 1 1 calc R U . . .
H5B H 1.2468 -0.0947 1.2968 0.047 Uiso 1 1 calc R U . . .
C6 C 1.2086(7) -0.1438(5) 1.2182(3) 0.0359(18) Uani 1 1 d . . . . .
H6A H 1.1449 -0.1597 1.2038 0.043 Uiso 1 1 calc R U . . .
H6B H 1.2708 -0.1941 1.2192 0.043 Uiso 1 1 calc R U . . .
C7 C 1.1103(5) -0.0056(5) 1.1417(3) 0.0256(15) Uani 1 1 d . . . . .
C8 C 1.0641(5) 0.0755(5) 1.1526(3) 0.0298(17) Uani 1 1 d . . . . .
C9 C 0.9243(5) 0.0328(4) 1.0833(3) 0.0202(14) Uani 1 1 d . . . . .
C10 C 0.8349(5) 0.0316(4) 1.0517(3) 0.0217(14) Uani 1 1 d . . . . .
C11 C 0.7007(5) -0.0100(4) 0.9800(3) 0.0179(13) Uani 1 1 d . . . . .
C12 C 0.6493(5) 0.0763(4) 0.9918(3) 0.0184(13) Uani 1 1 d . . . . .
C13 C 0.5523(5) 0.1209(4) 0.9667(3) 0.0203(14) Uani 1 1 d . . . . .
H13 H 0.5206 0.1775 0.9749 0.024 Uiso 1 1 calc R U . . .
C14 C 0.5019(5) 0.0770(4) 0.9275(3) 0.0177(13) Uani 1 1 d . . . . .
C15 C 0.5534(5) -0.0082(4) 0.9160(3) 0.0176(13) Uani 1 1 d . . . . .
C16 C 0.6530(5) -0.0534(4) 0.9416(3) 0.0194(13) Uani 1 1 d . . . . .
H16 H 0.6857 -0.1098 0.9332 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3975(5) 0.0358(4) 0.8649(3) 0.0194(13) Uani 1 1 d . . . . .
C18 C 0.3032(5) 0.0402(4) 0.8255(3) 0.0190(13) Uani 1 1 d . . . . .
C19 C 0.2935(6) -0.0249(5) 0.7891(3) 0.0265(15) Uani 1 1 d . . . . .
H19 H 0.3504 -0.0745 0.7865 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1962(6) -0.0136(5) 0.7567(3) 0.0296(17) Uani 1 1 d . . . . .
H20 H 0.1872 -0.0555 0.7320 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1139(6) 0.0610(5) 0.7621(3) 0.0302(17) Uani 1 1 d . . . . .
H21 H 0.0471 0.0690 0.7423 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1316(5) 0.1226(5) 0.7965(3) 0.0256(15) Uani 1 1 d . . . . .
H22 H 0.0765 0.1735 0.7981 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5079(5) -0.1212(4) 0.8580(3) 0.0200(14) Uani 1 1 d . . . . .
H23A H 0.4378 -0.1355 0.8557 0.024 Uiso 1 1 calc R U . . .
H23B H 0.5511 -0.1582 0.8889 0.024 Uiso 1 1 calc R U . . .
C24 C 0.5685(5) -0.1393(4) 0.7985(3) 0.0188(13) Uani 1 1 d . . . . .
C25 C 0.5905(5) -0.0772(4) 0.7591(3) 0.0211(14) Uani 1 1 d . . . . .
H25 H 0.5699 -0.0206 0.7690 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6439(5) -0.1018(4) 0.7047(3) 0.0241(15) Uani 1 1 d . . . . .
H26 H 0.6580 -0.0598 0.6785 0.029 Uiso 1 1 calc R U . . .
C27 C 0.6042(5) -0.2227(4) 0.7819(3) 0.0185(13) Uani 1 1 d . . . . .
H27 H 0.5918 -0.2656 0.8077 0.022 Uiso 1 1 calc R U . . .
C28 C 0.6588(5) -0.2424(5) 0.7267(3) 0.0221(14) Uani 1 1 d . . . . .
C29 C 0.7024(5) -0.3313(4) 0.7082(3) 0.0213(14) Uani 1 1 d . . . . .
C30 C 0.7122(6) -0.3997(5) 0.7484(4) 0.0341(18) Uani 1 1 d . . . . .
H30 H 0.6907 -0.3904 0.7885 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7539(7) -0.4828(5) 0.7295(4) 0.0378(19) Uani 1 1 d . . . . .
C32 C 0.7856(6) -0.4924(5) 0.6694(3) 0.0318(17) Uani 1 1 d . . . . .
H32 H 0.8122 -0.5462 0.6542 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7773(6) -0.4220(5) 0.6325(3) 0.0301(17) Uani 1 1 d . . . . .
H33 H 0.8020 -0.4302 0.5927 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7614(9) -0.5573(6) 0.7725(4) 0.064(3) Uani 1 1 d . . . . .
H34A H 0.7264 -0.5379 0.8102 0.096 Uiso 1 1 calc R U . . .
H34B H 0.8378 -0.5863 0.7791 0.096 Uiso 1 1 calc R U . . .
H34C H 0.7247 -0.5954 0.7558 0.096 Uiso 1 1 calc R U . . .
C35 C 0.4828(9) 0.2168(8) 0.6979(5) 0.070(4) Uani 1 1 d . . . . .
C36 C 0.3744(6) 0.2449(5) 0.7340(4) 0.0328(17) Uani 1 1 d . . . . .
C37 C 0.2823(6) 0.2958(5) 0.7046(3) 0.0369(19) Uani 1 1 d . . . . .
H37 H 0.2876 0.3130 0.6644 0.044 Uiso 1 1 calc R U . . .
C38 C 0.1833(6) 0.3204(5) 0.7357(3) 0.0297(16) Uani 1 1 d . . . . .
C39 C 0.0814(7) 0.3757(6) 0.7041(4) 0.045(2) Uani 1 1 d . . . . .
C40 C 0.2087(7) 0.3182(5) 1.0653(4) 0.0361(19) Uani 1 1 d . . . . .
C41 C 0.1767(6) 0.2848(4) 1.0076(3) 0.0269(16) Uani 1 1 d . . . . .
C42 C 0.0672(6) 0.2995(5) 0.9949(3) 0.0313(17) Uani 1 1 d . . . . .
H42 H 0.0151 0.3243 1.0240 0.038 Uiso 1 1 calc R U . . .
C43 C 0.0296(5) 0.2793(5) 0.9406(3) 0.0256(15) Uani 1 1 d . . . . .
C44 C -0.0965(6) 0.3004(5) 0.9311(4) 0.0336(18) Uani 1 1 d . . . . .
C45 C 0.5490(8) 0.3608(7) 0.9167(8) 0.086(3) Uani 1 1 d . U . . .
C46 C 0.4302(6) 0.3586(5) 0.9061(4) 0.0365(19) Uani 1 1 d . . . . .
C47 C 0.3504(7) 0.4332(5) 0.9154(4) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.3698 0.4799 0.9292 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2389(7) 0.4380(5) 0.9036(4) 0.040(2) Uani 1 1 d . . . . .
C49 C 0.1492(8) 0.5214(5) 0.9128(5) 0.052(3) Uani 1 1 d . . . . .
C50 C 0.9879(6) -0.0791(6) 0.5943(4) 0.039(2) Uani 1 1 d . . . . .
C51 C 0.9422(6) -0.1535(5) 0.5809(3) 0.0298(16) Uani 1 1 d . . . . .
C52 C 1.0103(6) -0.2207(5) 0.5506(4) 0.040(2) Uani 1 1 d . . . . .
H52 H 1.0781 -0.2164 0.5346 0.048 Uiso 1 1 calc R U . . .
C53 C 0.9781(7) -0.2942(6) 0.5438(4) 0.043(2) Uani 1 1 d . . . . .
C54 C 1.0623(8) -0.3691(7) 0.5177(5) 0.074(3) Uani 1 1 d D U . . .
C55 C 0.6092(11) 0.0654(7) 0.5534(6) 0.090(3) Uani 1 1 d . U . . .
C56 C 0.6526(7) -0.0211(5) 0.5323(4) 0.040(2) Uani 1 1 d . . . . .
C57 C 0.7147(9) -0.0315(6) 0.4794(4) 0.050(2) Uani 1 1 d . . . . .
H57 H 0.7277 0.0152 0.4583 0.061 Uiso 1 1 calc R U . . .
C58 C 0.7573(7) -0.1118(6) 0.4582(4) 0.040(2) Uani 1 1 d . . . . .
C59 C 0.8127(11) -0.1177(8) 0.3951(4) 0.066(3) Uani 1 1 d . . . . .
C60 C 0.3553(6) -0.2260(7) 0.6207(5) 0.052(3) Uani 1 1 d . . . . .
C61 C 0.4669(6) -0.2525(5) 0.5875(3) 0.0298(17) Uani 1 1 d . . . . .
C62 C 0.4859(7) -0.3173(5) 0.5467(4) 0.0384(19) Uani 1 1 d . . . . .
H62 H 0.4311 -0.3443 0.5399 0.046 Uiso 1 1 calc R U . . .
C63 C 0.5869(6) -0.3413(5) 0.5161(3) 0.0318(17) Uani 1 1 d . . . . .
C64 C 0.6048(8) -0.4142(6) 0.4725(4) 0.045(2) Uani 1 1 d . . . . .
C65 C 0.6427(18) 0.3393(17) 0.1338(13) 0.177(15) Uani 0.5 1 d D U P . .
H65A H 0.7031 0.3239 0.1046 0.213 Uiso 0.5 1 calc R U P . .
H65B H 0.6414 0.3947 0.1481 0.213 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.6673(5) 0.2732(4) 0.1888(4) 0.103(2) Uani 0.5 1 d D U P . .
Cl2 Cl 0.5273(7) 0.3463(5) 0.1000(3) 0.114(3) Uani 0.5 1 d D U P . .
C66 C 0.6282(19) 0.4794(13) 0.2870(12) 0.080(8) Uani 0.5 1 d . . P . .
H66A H 0.6656 0.5054 0.3152 0.096 Uiso 0.5 1 calc R U P . .
H66B H 0.6727 0.4212 0.2849 0.096 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.6485(8) 0.5174(5) 0.2290(3) 0.113(3) Uani 0.5 1 d . . P . .
Cl4 Cl 0.5171(7) 0.4715(6) 0.3238(4) 0.121(3) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.282(5) . ?
Yb1 O6 2.292(5) . ?
Yb1 O3 2.304(5) . ?
Yb1 O4 2.306(5) . ?
Yb1 O5 2.310(5) . ?
Yb1 O2 2.318(5) . ?
Yb1 N2 2.437(5) . ?
Yb1 N1 2.483(6) . ?
Yb2 O9 2.274(5) . ?
Yb2 O12 2.280(5) . ?
Yb2 O10 2.291(5) . ?
Yb2 O7 2.295(5) . ?
Yb2 O8 2.299(5) . ?
Yb2 O11 2.300(4) . ?
Yb2 N5 2.462(6) . ?
Yb2 N4 2.488(5) . ?
S1 C8 1.748(8) . ?
S1 C3 1.820(9) . ?
S2 C7 1.752(7) . ?
S2 C6 1.818(8) . ?
S3 C9 1.759(7) . ?
S3 C8 1.768(7) . ?
S4 C9 1.764(6) . ?
S4 C7 1.771(7) . ?
S5 C12 1.761(6) . ?
S5 C10 1.766(7) . ?
S6 C11 1.745(6) . ?
S6 C10 1.753(7) . ?
O1 C36 1.248(9) . ?
O2 C38 1.249(9) . ?
O3 C41 1.282(8) . ?
O4 C43 1.239(8) . ?
O5 C46 1.240(9) . ?
O6 C48 1.244(10) . ?
O7 C51 1.260(8) . ?
O8 C53 1.259(10) . ?
O9 C56 1.267(9) . ?
O10 C58 1.242(9) . ?
O11 C61 1.269(9) . ?
O12 C63 1.254(9) . ?
N1 C22 1.342(8) . ?
N1 C18 1.355(8) . ?
N2 C17 1.334(8) . ?
N2 C14 1.405(8) . ?
N3 C17 1.374(8) . ?
N3 C15 1.379(8) . ?
N3 C23 1.472(8) . ?
N4 C26 1.327(9) . ?
N4 C28 1.355(9) . ?
N5 C33 1.341(9) . ?
N5 C29 1.358(8) . ?
F1 C35 1.343(13) . ?
F2 C35 1.351(16) . ?
F3 C35 1.321(11) . ?
F4 C39 1.330(10) . ?
F5 C39 1.327(11) . ?
F6 C39 1.326(10) . ?
F7 C40 1.275(9) . ?
F8 C40 1.321(10) . ?
F9 C40 1.332(9) . ?
F10 C44 1.331(9) . ?
F11 C44 1.337(9) . ?
F12 C44 1.296(9) . ?
F13 C45 1.415(16) . ?
F14 C45 1.296(15) . ?
F15 C45 1.272(12) . ?
F16 C49 1.318(11) . ?
F17 C49 1.315(12) . ?
F18 C49 1.314(10) . ?
F19 C50 1.335(10) . ?
F20 C50 1.312(10) . ?
F21 C50 1.332(9) . ?
F22A C54 1.313(12) . ?
F23A C54 1.321(12) . ?
F24A C54 1.323(12) . ?
F23B C54 1.24(3) . ?
F24B C54 1.43(2) . ?
F22B C54 1.42(2) . ?
F25 C55 1.336(16) . ?
F26 C55 1.278(12) . ?
F27 C55 1.287(15) . ?
F28 C59 1.326(13) . ?
F29 C59 1.323(15) . ?
F30 C59 1.277(11) . ?
F31 C60 1.259(12) . ?
F32 C60 1.354(11) . ?
F33 C60 1.295(12) . ?
F34 C64 1.322(10) . ?
F35 C64 1.322(11) . ?
F36 C64 1.307(10) . ?
C1 C2 1.527(13) . ?
C2 C3 1.508(11) . ?
C4 C5 1.546(12) . ?
C5 C6 1.535(11) . ?
C7 C8 1.330(11) . ?
C9 C10 1.342(9) . ?
C11 C16 1.377(9) . ?
C11 C12 1.421(9) . ?
C12 C13 1.360(9) . ?
C13 C14 1.414(9) . ?
C14 C15 1.405(9) . ?
C15 C16 1.392(9) . ?
C17 C18 1.473(8) . ?
C18 C19 1.399(9) . ?
C19 C20 1.396(9) . ?
C20 C21 1.379(10) . ?
C21 C22 1.361(10) . ?
C23 C24 1.505(9) . ?
C24 C27 1.382(9) . ?
C24 C25 1.391(9) . ?
C25 C26 1.386(9) . ?
C27 C28 1.394(9) . ?
C28 C29 1.485(10) . ?
C29 C30 1.383(10) . ?
C30 C31 1.400(11) . ?
C31 C32 1.385(11) . ?
C31 C34 1.502(11) . ?
C32 C33 1.368(10) . ?
C35 C36 1.529(12) . ?
C36 C37 1.390(11) . ?
C37 C38 1.374(10) . ?
C38 C39 1.524(10) . ?
C40 C41 1.517(10) . ?
C41 C42 1.363(10) . ?
C42 C43 1.391(10) . ?
C43 C44 1.543(9) . ?
C45 C46 1.523(12) . ?
C46 C47 1.376(11) . ?
C47 C48 1.408(12) . ?
C48 C49 1.537(11) . ?
C50 C51 1.522(11) . ?
C51 C52 1.388(11) . ?
C52 C53 1.384(12) . ?
C53 C54 1.514(12) . ?
C55 C56 1.469(13) . ?
C56 C57 1.382(12) . ?
C57 C58 1.379(12) . ?
C58 C59 1.541(12) . ?
C60 C61 1.528(11) . ?
C61 C62 1.393(11) . ?
C62 C63 1.387(11) . ?
C63 C64 1.535(12) . ?
C65 Cl1 1.576(17) . ?
C65 Cl2 1.621(17) . ?
C66 Cl3 1.45(2) . ?
C66 Cl4 1.63(2) . ?

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
O1 Yb1 O6 110.24(19) . . ?
O1 Yb1 O3 146.34(17) . . ?
O6 Yb1 O3 75.93(18) . . ?
O1 Yb1 O4 138.96(17) . . ?
O6 Yb1 O4 78.36(18) . . ?
O3 Yb1 O4 74.34(17) . . ?
O1 Yb1 O5 73.42(19) . . ?
O6 Yb1 O5 73.30(18) . . ?
O3 Yb1 O5 77.25(18) . . ?
O4 Yb1 O5 143.80(17) . . ?
O1 Yb1 O2 72.59(17) . . ?
O6 Yb1 O2 70.92(19) . . ?
O3 Yb1 O2 137.14(16) . . ?
O4 Yb1 O2 73.02(17) . . ?
O5 Yb1 O2 116.74(19) . . ?
O1 Yb1 N2 76.76(17) . . ?
O6 Yb1 N2 150.01(18) . . ?
O3 Yb1 N2 82.97(17) . . ?
O4 Yb1 N2 116.28(17) . . ?
O5 Yb1 N2 81.49(17) . . ?
O2 Yb1 N2 136.86(18) . . ?
O1 Yb1 N1 78.92(19) . . ?
O6 Yb1 N1 143.02(18) . . ?
O3 Yb1 N1 116.82(18) . . ?
O4 Yb1 N1 72.96(17) . . ?
O5 Yb1 N1 141.37(17) . . ?
O2 Yb1 N1 78.63(19) . . ?
N2 Yb1 N1 66.13(17) . . ?
O9 Yb2 O12 119.88(18) . . ?
O9 Yb2 O10 74.04(19) . . ?
O12 Yb2 O10 74.19(18) . . ?
O9 Yb2 O7 73.69(18) . . ?
O12 Yb2 O7 146.61(17) . . ?
O10 Yb2 O7 81.91(18) . . ?
O9 Yb2 O8 137.24(19) . . ?
O12 Yb2 O8 78.36(18) . . ?
O10 Yb2 O8 75.23(19) . . ?
O7 Yb2 O8 73.17(18) . . ?
O9 Yb2 O11 76.32(18) . . ?
O12 Yb2 O11 73.59(17) . . ?
O10 Yb2 O11 115.66(18) . . ?
O7 Yb2 O11 139.02(17) . . ?
O8 Yb2 O11 144.93(18) . . ?
O9 Yb2 N5 143.75(18) . . ?
O12 Yb2 N5 78.00(18) . . ?
O10 Yb2 N5 141.79(19) . . ?
O7 Yb2 N5 109.64(18) . . ?
O8 Yb2 N5 73.89(18) . . ?
O11 Yb2 N5 79.98(18) . . ?
O9 Yb2 N4 80.31(18) . . ?
O12 Yb2 N4 133.33(18) . . ?
O10 Yb2 N4 150.16(19) . . ?
O7 Yb2 N4 76.40(18) . . ?
O8 Yb2 N4 116.62(18) . . ?
O11 Yb2 N4 71.53(17) . . ?
N5 Yb2 N4 66.26(18) . . ?
C8 S1 C3 103.5(4) . . ?
C7 S2 C6 103.2(4) . . ?
C9 S3 C8 95.5(3) . . ?
C9 S4 C7 95.2(3) . . ?
C12 S5 C10 96.1(3) . . ?
C11 S6 C10 95.2(3) . . ?
C36 O1 Yb1 135.1(5) . . ?
C38 O2 Yb1 135.3(5) . . ?
C41 O3 Yb1 128.9(4) . . ?
C43 O4 Yb1 131.5(5) . . ?
C46 O5 Yb1 134.3(5) . . ?
C48 O6 Yb1 136.0(5) . . ?
C51 O7 Yb2 132.4(5) . . ?
C53 O8 Yb2 131.8(5) . . ?
C56 O9 Yb2 131.1(5) . . ?
C58 O10 Yb2 132.4(5) . . ?
C61 O11 Yb2 134.6(5) . . ?
C63 O12 Yb2 135.6(5) . . ?
C22 N1 C18 117.3(6) . . ?
C22 N1 Yb1 122.1(5) . . ?
C18 N1 Yb1 119.1(4) . . ?
C17 N2 C14 105.4(5) . . ?
C17 N2 Yb1 118.2(4) . . ?
C14 N2 Yb1 135.7(4) . . ?
C17 N3 C15 107.3(5) . . ?
C17 N3 C23 130.4(5) . . ?
C15 N3 C23 122.1(5) . . ?
C26 N4 C28 117.7(6) . . ?
C26 N4 Yb2 122.3(4) . . ?
C28 N4 Yb2 117.7(4) . . ?
C33 N5 C29 117.1(6) . . ?
C33 N5 Yb2 123.0(5) . . ?
C29 N5 Yb2 119.9(4) . . ?
C3 C2 C1 112.8(7) . . ?
C2 C3 S1 109.2(6) . . ?
C6 C5 C4 110.7(7) . . ?
C5 C6 S2 112.4(6) . . ?
C8 C7 S2 125.6(6) . . ?
C8 C7 S4 117.4(5) . . ?
S2 C7 S4 116.7(4) . . ?
C7 C8 S1 124.9(5) . . ?
C7 C8 S3 117.2(6) . . ?
S1 C8 S3 117.6(5) . . ?
C10 C9 S3 122.4(5) . . ?
C10 C9 S4 123.6(5) . . ?
S3 C9 S4 113.9(3) . . ?
C9 C10 S6 122.1(5) . . ?
C9 C10 S5 122.2(5) . . ?
S6 C10 S5 115.7(4) . . ?
C16 C11 C12 120.7(6) . . ?
C16 C11 S6 121.2(5) . . ?
C12 C11 S6 118.1(5) . . ?
C13 C12 C11 123.3(6) . . ?
C13 C12 S5 122.0(5) . . ?
C11 C12 S5 114.7(5) . . ?
C12 C13 C14 116.7(6) . . ?
C15 C14 N2 109.0(5) . . ?
C15 C14 C13 119.6(6) . . ?
N2 C14 C13 131.4(6) . . ?
N3 C15 C16 130.4(6) . . ?
N3 C15 C14 106.2(5) . . ?
C16 C15 C14 123.4(6) . . ?
C11 C16 C15 116.3(6) . . ?
N2 C17 N3 112.1(5) . . ?
N2 C17 C18 120.5(6) . . ?
N3 C17 C18 127.4(6) . . ?
N1 C18 C19 122.2(6) . . ?
N1 C18 C17 113.0(6) . . ?
C19 C18 C17 124.7(6) . . ?
C20 C19 C18 118.4(6) . . ?
C21 C20 C19 118.8(7) . . ?
C22 C21 C20 119.2(6) . . ?
N1 C22 C21 124.0(7) . . ?
N3 C23 C24 115.1(5) . . ?
C27 C24 C25 118.0(6) . . ?
C27 C24 C23 117.9(6) . . ?
C25 C24 C23 124.1(6) . . ?
C26 C25 C24 118.6(6) . . ?
N4 C26 C25 124.0(6) . . ?
C24 C27 C28 120.0(6) . . ?
N4 C28 C27 121.6(6) . . ?
N4 C28 C29 116.6(6) . . ?
C27 C28 C29 121.8(6) . . ?
N5 C29 C30 121.3(6) . . ?
N5 C29 C28 116.3(6) . . ?
C30 C29 C28 122.3(6) . . ?
C29 C30 C31 120.9(7) . . ?
C32 C31 C30 116.7(7) . . ?
C32 C31 C34 122.2(7) . . ?
C30 C31 C34 121.1(7) . . ?
C33 C32 C31 119.5(7) . . ?
N5 C33 C32 124.5(7) . . ?
F3 C35 F1 107.9(10) . . ?
F3 C35 F2 107.6(10) . . ?
F1 C35 F2 106.3(10) . . ?
F3 C35 C36 114.9(9) . . ?
F1 C35 C36 110.3(9) . . ?
F2 C35 C36 109.5(9) . . ?
O1 C36 C37 129.1(7) . . ?
O1 C36 C35 113.0(7) . . ?
C37 C36 C35 117.9(7) . . ?
C38 C37 C36 119.0(7) . . ?
O2 C38 C37 127.6(7) . . ?
O2 C38 C39 112.7(7) . . ?
C37 C38 C39 119.7(7) . . ?
F6 C39 F5 106.3(7) . . ?
F6 C39 F4 106.6(8) . . ?
F5 C39 F4 107.0(8) . . ?
F6 C39 C38 111.1(7) . . ?
F5 C39 C38 112.0(7) . . ?
F4 C39 C38 113.4(7) . . ?
F7 C40 F8 107.8(8) . . ?
F7 C40 F9 106.7(7) . . ?
F8 C40 F9 103.2(7) . . ?
F7 C40 C41 114.3(6) . . ?
F8 C40 C41 110.3(7) . . ?
F9 C40 C41 113.8(7) . . ?
O3 C41 C42 126.7(7) . . ?
O3 C41 C40 114.4(6) . . ?
C42 C41 C40 118.8(7) . . ?
C41 C42 C43 123.2(7) . . ?
O4 C43 C42 126.6(6) . . ?
O4 C43 C44 115.0(6) . . ?
C42 C43 C44 118.4(6) . . ?
F12 C44 F10 109.3(7) . . ?
F12 C44 F11 107.9(7) . . ?
F10 C44 F11 106.3(7) . . ?
F12 C44 C43 113.1(6) . . ?
F10 C44 C43 110.3(6) . . ?
F11 C44 C43 109.7(6) . . ?
F15 C45 F14 112.9(12) . . ?
F15 C45 F13 100.2(11) . . ?
F14 C45 F13 101.2(9) . . ?
F15 C45 C46 118.1(8) . . ?
F14 C45 C46 114.1(10) . . ?
F13 C45 C46 107.6(11) . . ?
O5 C46 C47 129.5(7) . . ?
O5 C46 C45 114.9(8) . . ?
C47 C46 C45 115.5(8) . . ?
C46 C47 C48 119.3(8) . . ?
O6 C48 C47 127.1(7) . . ?
O6 C48 C49 113.1(8) . . ?
C47 C48 C49 119.8(8) . . ?
F18 C49 F17 108.3(9) . . ?
F18 C49 F16 108.1(8) . . ?
F17 C49 F16 105.2(8) . . ?
F18 C49 C48 111.2(7) . . ?
F17 C49 C48 110.6(8) . . ?
F16 C49 C48 113.1(8) . . ?
F20 C50 F21 107.4(7) . . ?
F20 C50 F19 107.5(7) . . ?
F21 C50 F19 105.6(7) . . ?
F20 C50 C51 110.9(7) . . ?
F21 C50 C51 113.3(7) . . ?
F19 C50 C51 111.7(6) . . ?
O7 C51 C52 126.8(7) . . ?
O7 C51 C50 114.9(7) . . ?
C52 C51 C50 118.3(7) . . ?
C53 C52 C51 120.5(7) . . ?
O8 C53 C52 127.7(7) . . ?
O8 C53 C54 114.6(8) . . ?
C52 C53 C54 117.7(8) . . ?
F22A C54 F23A 105.3(9) . . ?
F22A C54 F24A 106.4(9) . . ?
F23A C54 F24A 104.7(9) . . ?
F23B C54 F22B 108.5(12) . . ?
F23B C54 F24B 107.9(13) . . ?
F22B C54 F24B 98.0(13) . . ?
F23B C54 C53 119.9(13) . . ?
F22A C54 C53 116.1(9) . . ?
F23A C54 C53 111.8(8) . . ?
F24A C54 C53 111.7(9) . . ?
F22B C54 C53 112.7(12) . . ?
F24B C54 C53 107.5(11) . . ?
F26 C55 F27 106.7(12) . . ?
F26 C55 F25 103.8(11) . . ?
F27 C55 F25 97.4(8) . . ?
F26 C55 C56 116.0(8) . . ?
F27 C55 C56 114.0(11) . . ?
F25 C55 C56 116.9(11) . . ?
O9 C56 C57 128.6(8) . . ?
O9 C56 C55 113.6(10) . . ?
C57 C56 C55 117.7(10) . . ?
C58 C57 C56 119.4(8) . . ?
O10 C58 C57 128.4(8) . . ?
O10 C58 C59 115.1(8) . . ?
C57 C58 C59 116.5(8) . . ?
F30 C59 F29 106.5(11) . . ?
F30 C59 F28 107.9(10) . . ?
F29 C59 F28 104.0(10) . . ?
F30 C59 C58 115.6(9) . . ?
F29 C59 C58 112.4(9) . . ?
F28 C59 C58 109.9(10) . . ?
F31 C60 F33 111.1(9) . . ?
F31 C60 F32 102.8(10) . . ?
F33 C60 F32 102.9(9) . . ?
F31 C60 C61 113.5(8) . . ?
F33 C60 C61 115.0(9) . . ?
F32 C60 C61 110.4(7) . . ?
O11 C61 C62 127.5(7) . . ?
O11 C61 C60 113.0(7) . . ?
C62 C61 C60 119.5(7) . . ?
C63 C62 C61 119.8(7) . . ?
O12 C63 C62 128.1(7) . . ?
O12 C63 C64 113.9(7) . . ?
C62 C63 C64 118.0(7) . . ?
F36 C64 F34 107.7(8) . . ?
F36 C64 F35 106.9(8) . . ?
F34 C64 F35 106.7(8) . . ?
F36 C64 C63 111.8(7) . . ?
F34 C64 C63 112.7(8) . . ?
F35 C64 C63 110.7(7) . . ?
Cl1 C65 Cl2 114.7(13) . . ?
Cl3 C66 Cl4 134(2) . . ?

_refine_diff_density_max         3.591
_refine_diff_density_min         -2.366
_refine_diff_density_rms         0.250



####################################################################### 
# 
# 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_SCR11
_database_code_depnum_ccdc_archive 'CCDC 1515794'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H37 Dy2 F36 N5 O12 S6, C H2 Cl2'
_chemical_formula_sum            'C65 H39 Cl2 Dy2 F36 N5 O12 S6'
_chemical_formula_weight         2354.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.5468(7)
_cell_length_b                   16.3551(9)
_cell_length_c                   22.1813(11)
_cell_angle_alpha                87.829(2)
_cell_angle_beta                 88.851(2)
_cell_angle_gamma                74.949(2)
_cell_volume                     4392.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.31

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             2292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    2.025
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.26
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_reflns_number            68575
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.919
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             19845
_reflns_number_gt                16106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_vrf_PLAT213_SCR11               
;
PROBLEM: Atom F*   has ADP max/min Ratio .....      prolat
RESPONSE: These alerts are generated because the -CF3 groups still have
free rotation at 150K
;

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+16.5404P] 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         19845
_refine_ls_number_parameters     1187
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.27114(2) 0.23704(2) 0.87213(2) 0.02297(8) Uani 1 1 d . . . . .
Dy2 Dy 0.71413(2) -0.21850(2) 0.57756(2) 0.02409(8) Uani 1 1 d . . . . .
S1 S 1.12541(14) 0.14012(12) 1.19504(9) 0.0470(4) Uani 1 1 d . . . . .
S2 S 1.24143(12) -0.06333(11) 1.16649(7) 0.0351(3) Uani 1 1 d . . . . .
S3 S 1.04227(11) -0.05479(9) 1.09205(6) 0.0264(3) Uani 1 1 d . . . . .
S4 S 0.94087(12) 0.12549(10) 1.11518(7) 0.0324(3) Uani 1 1 d . . . . .
S5 S 0.82471(11) -0.06114(9) 1.01704(6) 0.0241(3) Uani 1 1 d . . . . .
S6 S 0.72560(11) 0.12062(9) 1.04075(6) 0.0250(3) Uani 1 1 d . . . . .
O1 O 0.3847(3) 0.2193(3) 0.78723(19) 0.0368(10) Uani 1 1 d . . . . .
O2 O 0.1654(3) 0.2989(3) 0.78819(19) 0.0362(10) Uani 1 1 d . . . . .
O3 O 0.0861(3) 0.2468(2) 0.89733(17) 0.0263(8) Uani 1 1 d . . . . .
O4 O 0.2548(3) 0.2493(3) 0.97769(17) 0.0284(8) Uani 1 1 d . . . . .
O5 O 0.2048(3) 0.3819(3) 0.8863(2) 0.0367(10) Uani 1 1 d . . . . .
O6 O 0.4219(3) 0.2903(3) 0.8956(2) 0.0339(9) Uani 1 1 d . . . . .
O7 O 0.8472(3) -0.1480(3) 0.60019(19) 0.0332(9) Uani 1 1 d . . . . .
O8 O 0.8880(3) -0.3086(3) 0.5550(2) 0.0368(10) Uani 1 1 d . . . . .
O9 O 0.6292(3) -0.0753(3) 0.56601(19) 0.0339(9) Uani 1 1 d . . . . .
O10 O 0.7518(4) -0.1769(3) 0.47930(19) 0.0386(10) Uani 1 1 d . . . . .
O11 O 0.6659(4) -0.3161(3) 0.51746(19) 0.0346(9) Uani 1 1 d . . . . .
O12 O 0.5292(3) -0.2141(3) 0.59830(19) 0.0312(9) Uani 1 1 d . . . . .
N1 N 0.4866(3) -0.0371(3) 0.87636(19) 0.0201(9) Uani 1 1 d . . . . .
N2 N 0.4071(3) 0.0987(3) 0.89500(18) 0.0190(8) Uani 1 1 d . . . . .
N3 N 0.2261(4) 0.1097(3) 0.82848(19) 0.0230(9) Uani 1 1 d . . . . .
N4 N 0.6747(4) -0.1836(3) 0.6872(2) 0.0242(9) Uani 1 1 d . . . . .
N5 N 0.7366(4) -0.3444(3) 0.6495(2) 0.0270(10) Uani 1 1 d . . . . .
C1 C 0.9511(8) 0.3433(6) 1.2903(4) 0.065(2) Uani 1 1 d . . . . .
H1A H 0.9797 0.3786 1.3158 0.097 Uiso 1 1 calc R U . . .
H1B H 0.9092 0.3775 1.2584 0.097 Uiso 1 1 calc R U . . .
H1C H 0.9044 0.3158 1.3137 0.097 Uiso 1 1 calc R U . . .
C2 C 1.0450(6) 0.2778(5) 1.2638(3) 0.0463(17) Uani 1 1 d . . . . .
H2A H 1.0880 0.2443 1.2962 0.056 Uiso 1 1 calc R U . . .
H2B H 1.0927 0.3060 1.2410 0.056 Uiso 1 1 calc R U . . .
C3 C 1.0063(6) 0.2202(5) 1.2232(3) 0.0435(16) Uani 1 1 d . . . . .
H3A H 0.9660 0.2528 1.1896 0.052 Uiso 1 1 calc R U . . .
H3B H 0.9570 0.1927 1.2454 0.052 Uiso 1 1 calc R U . . .
C4 C 1.1578(7) -0.1795(6) 1.3249(4) 0.061(2) Uani 1 1 d . . . . .
H4A H 1.1427 -0.1578 1.3646 0.091 Uiso 1 1 calc R U . . .
H4B H 1.0947 -0.1956 1.3107 0.091 Uiso 1 1 calc R U . . .
H4C H 1.2204 -0.2280 1.3261 0.091 Uiso 1 1 calc R U . . .
C5 C 1.1830(6) -0.1108(5) 1.2820(3) 0.0437(16) Uani 1 1 d . . . . .
H5A H 1.1203 -0.0614 1.2813 0.052 Uiso 1 1 calc R U . . .
H5B H 1.2461 -0.0938 1.2967 0.052 Uiso 1 1 calc R U . . .
C6 C 1.2073(5) -0.1423(4) 1.2188(3) 0.0379(14) Uani 1 1 d . . . . .
H6A H 1.1435 -0.1580 1.2039 0.045 Uiso 1 1 calc R U . . .
H6B H 1.2686 -0.1927 1.2199 0.045 Uiso 1 1 calc R U . . .
C7 C 1.1109(4) -0.0049(4) 1.1419(3) 0.0279(12) Uani 1 1 d . . . . .
C8 C 1.0652(5) 0.0765(4) 1.1523(3) 0.0303(13) Uani 1 1 d . . . . .
C9 C 0.9271(4) 0.0327(4) 1.0832(2) 0.0239(11) Uani 1 1 d . . . . .
C10 C 0.8375(4) 0.0302(4) 1.0516(2) 0.0237(11) Uani 1 1 d . . . . .
C11 C 0.7010(4) -0.0128(3) 0.9800(2) 0.0189(10) Uani 1 1 d . . . . .
C12 C 0.6520(4) 0.0737(3) 0.9920(2) 0.0214(10) Uani 1 1 d . . . . .
C13 C 0.5528(4) 0.1178(3) 0.9664(2) 0.0207(10) Uani 1 1 d . . . . .
H13 H 0.5201 0.1741 0.9749 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5044(4) 0.0733(3) 0.9272(2) 0.0181(10) Uani 1 1 d . . . . .
C15 C 0.5539(4) -0.0116(3) 0.9158(2) 0.0187(10) Uani 1 1 d . . . . .
C16 C 0.6538(4) -0.0567(3) 0.9416(2) 0.0189(10) Uani 1 1 d . . . . .
H16 H 0.6863 -0.1130 0.9331 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3988(4) 0.0318(3) 0.8649(2) 0.0198(10) Uani 1 1 d . . . . .
C18 C 0.3042(4) 0.0351(3) 0.8259(2) 0.0214(10) Uani 1 1 d . . . . .
C19 C 0.2923(5) -0.0292(4) 0.7898(3) 0.0282(12) Uani 1 1 d . . . . .
H19 H 0.3490 -0.0785 0.7869 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1960(5) -0.0199(4) 0.7583(3) 0.0326(13) Uani 1 1 d . . . . .
H20 H 0.1863 -0.0629 0.7344 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1143(5) 0.0546(4) 0.7629(3) 0.0313(13) Uani 1 1 d . . . . .
H21 H 0.0476 0.0621 0.7431 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1329(4) 0.1175(4) 0.7971(2) 0.0279(12) Uani 1 1 d . . . . .
H22 H 0.0783 0.1682 0.7988 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5077(4) -0.1242(3) 0.8581(2) 0.0214(10) Uani 1 1 d . . . . .
H23A H 0.4378 -0.1388 0.8558 0.026 Uiso 1 1 calc R U . . .
H23B H 0.5510 -0.1609 0.8891 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5678(4) -0.1419(3) 0.7982(2) 0.0201(10) Uani 1 1 d . . . . .
C25 C 0.5885(4) -0.0790(3) 0.7591(2) 0.0241(11) Uani 1 1 d . . . . .
H25 H 0.5681 -0.0224 0.7693 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6406(5) -0.1037(3) 0.7046(2) 0.0263(11) Uani 1 1 d . . . . .
H26 H 0.6527 -0.0614 0.6781 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6035(4) -0.2259(3) 0.7809(2) 0.0207(10) Uani 1 1 d . . . . .
H27 H 0.5910 -0.2692 0.8062 0.025 Uiso 1 1 calc R U . . .
C28 C 0.6580(4) -0.2450(3) 0.7258(2) 0.0212(10) Uani 1 1 d . . . . .
C29 C 0.7029(4) -0.3339(3) 0.7077(2) 0.0247(11) Uani 1 1 d . . . . .
C30 C 0.7116(6) -0.4021(4) 0.7472(3) 0.0370(14) Uani 1 1 d . . . . .
H30 H 0.6888 -0.3931 0.7871 0.044 Uiso 1 1 calc R U . . .
C31 C 0.7543(6) -0.4848(4) 0.7281(3) 0.0440(16) Uani 1 1 d . . . . .
C32 C 0.7880(6) -0.4945(4) 0.6685(3) 0.0407(15) Uani 1 1 d . . . . .
H32 H 0.8174 -0.5482 0.6536 0.049 Uiso 1 1 calc R U . . .
C33 C 0.7776(5) -0.4235(4) 0.6315(3) 0.0330(13) Uani 1 1 d . . . . .
H33 H 0.8005 -0.4311 0.5915 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7636(9) -0.5598(5) 0.7712(4) 0.078(3) Uani 1 1 d . . . . .
H34A H 0.7046 -0.5470 0.8004 0.118 Uiso 1 1 calc R U . . .
H34B H 0.8331 -0.5719 0.7915 0.118 Uiso 1 1 calc R U . . .
H34C H 0.7591 -0.6081 0.7492 0.118 Uiso 1 1 calc R U . . .
C35 C 0.4852(8) 0.2190(7) 0.6991(4) 0.081(4) Uani 1 1 d . U . . .
F35A F 0.5341(6) 0.1385(5) 0.7079(3) 0.138(4) Uani 1 1 d . . . . .
F35B F 0.4754(5) 0.2360(4) 0.6397(2) 0.096(2) Uani 1 1 d . . . . .
F35C F 0.5562(5) 0.2606(7) 0.7192(4) 0.144(4) Uani 1 1 d . . . . .
C36 C 0.3769(5) 0.2459(4) 0.7337(3) 0.0390(15) Uani 1 1 d . U . . .
C37 C 0.2842(6) 0.2949(4) 0.7046(3) 0.0422(16) Uani 1 1 d . . . . .
H37 H 0.2892 0.3124 0.6645 0.051 Uiso 1 1 calc R U . . .
C38 C 0.1847(5) 0.3177(4) 0.7349(3) 0.0340(13) Uani 1 1 d . . . . .
C39 C 0.0833(6) 0.3737(5) 0.7024(3) 0.0481(18) Uani 1 1 d . . . . .
F39A F 0.0062(4) 0.3325(3) 0.6982(2) 0.0670(14) Uani 1 1 d . . . . .
F39B F 0.0379(4) 0.4426(3) 0.7320(3) 0.0761(16) Uani 1 1 d . . . . .
F39C F 0.1058(5) 0.3984(5) 0.6472(3) 0.109(3) Uani 1 1 d . . . . .
C40 C -0.0979(5) 0.3004(4) 0.9299(3) 0.0361(14) Uani 1 1 d . . . . .
F40A F -0.1236(3) 0.2710(3) 0.8798(2) 0.0562(12) Uani 1 1 d . . . . .
F40B F -0.1407(3) 0.3837(3) 0.9275(2) 0.0583(12) Uani 1 1 d . . . . .
F40C F -0.1483(4) 0.2697(4) 0.9758(2) 0.0691(14) Uani 1 1 d . . . . .
C41 C 0.0270(5) 0.2801(4) 0.9404(2) 0.0269(12) Uani 1 1 d . . . . .
C42 C 0.0618(5) 0.3007(4) 0.9958(3) 0.0311(13) Uani 1 1 d . . . . .
H42 H 0.0094 0.3250 1.0246 0.037 Uiso 1 1 calc R U . . .
C43 C 0.1717(5) 0.2859(4) 1.0086(3) 0.0281(12) Uani 1 1 d . . . . .
C44 C 0.2018(6) 0.3213(4) 1.0674(3) 0.0387(15) Uani 1 1 d . . . . .
F44A F 0.1193(4) 0.3405(4) 1.1070(2) 0.0736(16) Uani 1 1 d . . . . .
F44B F 0.2835(4) 0.2693(3) 1.0957(2) 0.0751(17) Uani 1 1 d . . . . .
F44C F 0.2298(6) 0.3930(3) 1.0559(2) 0.0832(18) Uani 1 1 d . . . . .
C45 C 0.1531(8) 0.5222(5) 0.9140(4) 0.060(2) Uani 1 1 d . . . . .
F45A F 0.0722(4) 0.5106(3) 0.9502(3) 0.0793(17) Uani 1 1 d . . . . .
F45B F 0.1922(5) 0.5816(3) 0.9378(4) 0.102(2) Uani 1 1 d . . . . .
F45C F 0.1115(6) 0.5543(4) 0.8630(3) 0.105(2) Uani 1 1 d . . . . .
C46 C 0.2432(6) 0.4379(4) 0.9059(3) 0.0375(14) Uani 1 1 d . . . . .
C47 C 0.3522(6) 0.4338(4) 0.9200(3) 0.0460(17) Uani 1 1 d . . . . .
H47 H 0.3702 0.4807 0.9351 0.055 Uiso 1 1 calc R U . . .
C48 C 0.4337(6) 0.3594(4) 0.9115(3) 0.0414(15) Uani 1 1 d . . . . .
C49 C 0.5548(7) 0.3602(5) 0.9214(5) 0.066(3) Uani 1 1 d . . . . .
F49A F 0.6048(5) 0.3016(4) 0.9575(4) 0.107(3) Uani 1 1 d . . . . .
F49B F 0.6107(5) 0.3443(7) 0.8692(4) 0.138(3) Uani 1 1 d . . . . .
F49C F 0.5672(5) 0.4316(4) 0.9388(5) 0.129(3) Uani 1 1 d . . . . .
C50 C 0.9880(5) -0.0775(5) 0.5930(3) 0.0425(16) Uani 1 1 d . . . . .
F50A F 1.0255(5) -0.0849(4) 0.6489(2) 0.0787(16) Uani 1 1 d . . . . .
F50B F 0.9121(4) -0.0051(3) 0.5883(3) 0.0706(15) Uani 1 1 d . . . . .
F50C F 1.0699(4) -0.0703(3) 0.5560(2) 0.0670(14) Uani 1 1 d . . . . .
C51 C 0.9427(5) -0.1532(4) 0.5793(3) 0.0354(14) Uani 1 1 d . . . . .
C52 C 1.0099(5) -0.2199(5) 0.5486(4) 0.0460(17) Uani 1 1 d . . . . .
H52 H 1.0776 -0.2152 0.5331 0.055 Uiso 1 1 calc R U . . .
C53 C 0.9777(5) -0.2936(5) 0.5405(3) 0.0443(17) Uani 1 1 d . . . . .
C54 C 1.0631(7) -0.3685(6) 0.5131(5) 0.070(3) Uani 1 1 d . . . . .
F54A F 1.1503(7) -0.3528(5) 0.4943(6) 0.196(6) Uani 1 1 d . . . . .
F54B F 1.0242(6) -0.4009(6) 0.4713(4) 0.152(4) Uani 1 1 d . . . . .
F54C F 1.0929(9) -0.4288(6) 0.5523(4) 0.189(6) Uani 1 1 d . . . . .
C55 C 0.6052(7) 0.0704(5) 0.5546(3) 0.065(3) Uani 1 1 d D . . . .
F55A F 0.6533(4) 0.0834(3) 0.6019(2) 0.0692(14) Uani 1 1 d D . . . .
F55B F 0.5080(11) 0.0723(6) 0.5957(6) 0.085(3) Uani 0.5 1 d D . P A 1
F55C F 0.5421(12) 0.1292(7) 0.5207(6) 0.085(4) Uani 0.5 1 d D . P A 1
F55D F 0.6523(12) 0.1264(6) 0.5184(5) 0.085(3) Uani 0.5 1 d D . P A 2
F55E F 0.5018(10) 0.0936(8) 0.5534(6) 0.085(4) Uani 0.5 1 d D . P A 2
C56 C 0.6503(7) -0.0183(4) 0.5315(3) 0.0465(18) Uani 1 1 d . . . . .
C57 C 0.7080(9) -0.0278(5) 0.4788(3) 0.064(3) Uani 1 1 d . . . . .
H57 H 0.7190 0.0197 0.4578 0.077 Uiso 1 1 calc R U . . .
C58 C 0.7510(7) -0.1075(6) 0.4558(3) 0.055(2) Uani 1 1 d . . . . .
C59 C 0.8051(12) -0.1109(7) 0.3922(4) 0.084(4) Uani 1 1 d . . . . .
F59A F 0.8524(9) -0.0540(6) 0.3788(3) 0.153(4) Uani 1 1 d . . . . .
F59B F 0.7331(7) -0.1124(6) 0.3505(3) 0.121(3) Uani 1 1 d . . . . .
F59C F 0.8801(10) -0.1847(7) 0.3830(4) 0.165(4) Uani 1 1 d . . . . .
C60 C 0.6021(7) -0.4177(5) 0.4681(3) 0.0511(19) Uani 1 1 d . . . . .
F60A F 0.6526(6) -0.4913(3) 0.4955(3) 0.0841(17) Uani 1 1 d . . . . .
F60B F 0.6670(5) -0.4081(4) 0.4224(2) 0.0789(17) Uani 1 1 d . . . . .
F60C F 0.5100(5) -0.4282(4) 0.4468(3) 0.095(2) Uani 1 1 d . . . . .
C61 C 0.5853(6) -0.3453(4) 0.5121(3) 0.0359(14) Uani 1 1 d . . . . .
C62 C 0.4850(6) -0.3221(5) 0.5440(3) 0.0434(16) Uani 1 1 d . . . . .
H62 H 0.4306 -0.3500 0.5375 0.052 Uiso 1 1 calc R U . . .
C63 C 0.4662(5) -0.2583(4) 0.5848(3) 0.0345(13) Uani 1 1 d . . . . .
C64 C 0.3537(6) -0.2334(5) 0.6182(4) 0.053(2) Uani 1 1 d . . . . .
F64A F 0.3688(5) -0.2375(6) 0.6769(3) 0.121(3) Uani 1 1 d . . . . .
F64B F 0.3004(5) -0.1579(5) 0.6066(4) 0.148(4) Uani 1 1 d . . . . .
F64C F 0.2916(5) -0.2847(5) 0.6104(4) 0.115(3) Uani 1 1 d . . . . .
C65 C 0.626(3) 0.3312(12) 0.1225(13) 0.140(15) Uani 0.5 1 d . . P . .
H65A H 0.6426 0.3854 0.1265 0.168 Uiso 0.5 1 calc R U P . .
H65B H 0.6739 0.3027 0.0906 0.168 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.5169(6) 0.3496(4) 0.1000(3) 0.100(2) Uani 0.5 1 d . . P . .
Cl2 Cl 0.6698(4) 0.2732(3) 0.1884(3) 0.0791(15) Uani 0.5 1 d . . P . .
C66 C 0.6366(16) 0.4788(12) 0.2928(9) 0.070(5) Uani 0.5 1 d . . P . .
H66A H 0.6604 0.5142 0.3210 0.084 Uiso 0.5 1 calc R U P . .
H66B H 0.6884 0.4233 0.2960 0.084 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.6527(6) 0.5171(3) 0.2258(2) 0.099(2) Uani 0.5 1 d . . P . .
Cl4 Cl 0.5166(5) 0.4671(4) 0.3181(3) 0.0927(17) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.320(4) . ?
Dy1 O5 2.330(4) . ?
Dy1 O3 2.344(4) . ?
Dy1 O2 2.347(4) . ?
Dy1 O6 2.353(4) . ?
Dy1 O4 2.358(4) . ?
Dy1 N2 2.496(4) . ?
Dy1 N3 2.526(5) . ?
Dy2 O9 2.314(4) . ?
Dy2 O11 2.321(4) . ?
Dy2 O7 2.334(4) . ?
Dy2 O10 2.335(4) . ?
Dy2 O12 2.339(4) . ?
Dy2 O8 2.350(4) . ?
Dy2 N5 2.517(5) . ?
Dy2 N4 2.529(4) . ?
S1 C8 1.751(6) . ?
S1 C3 1.830(7) . ?
S2 C7 1.754(6) . ?
S2 C6 1.830(7) . ?
S3 C9 1.757(6) . ?
S3 C7 1.761(6) . ?
S4 C9 1.749(6) . ?
S4 C8 1.762(6) . ?
S5 C10 1.749(6) . ?
S5 C11 1.753(5) . ?
S6 C12 1.755(5) . ?
S6 C10 1.768(6) . ?
O1 C36 1.246(8) . ?
O2 C38 1.244(7) . ?
O3 C41 1.249(7) . ?
O4 C43 1.263(7) . ?
O5 C46 1.236(8) . ?
O6 C48 1.243(8) . ?
O7 C51 1.259(7) . ?
O8 C53 1.247(8) . ?
O9 C56 1.262(8) . ?
O10 C58 1.228(9) . ?
O11 C61 1.235(8) . ?
O12 C63 1.249(7) . ?
N1 C17 1.376(6) . ?
N1 C15 1.377(6) . ?
N1 C23 1.452(7) . ?
N2 C17 1.330(7) . ?
N2 C14 1.386(6) . ?
N3 C22 1.348(7) . ?
N3 C18 1.354(7) . ?
N4 C26 1.334(7) . ?
N4 C28 1.351(7) . ?
N5 C33 1.335(7) . ?
N5 C29 1.354(7) . ?
C1 C2 1.498(11) . ?
C2 C3 1.502(9) . ?
C4 C5 1.536(11) . ?
C5 C6 1.511(9) . ?
C7 C8 1.333(9) . ?
C9 C10 1.348(7) . ?
C11 C16 1.371(7) . ?
C11 C12 1.420(7) . ?
C12 C13 1.387(7) . ?
C13 C14 1.397(7) . ?
C14 C15 1.396(7) . ?
C15 C16 1.399(7) . ?
C17 C18 1.473(7) . ?
C18 C19 1.385(7) . ?
C19 C20 1.380(8) . ?
C20 C21 1.379(9) . ?
C21 C22 1.370(8) . ?
C23 C24 1.514(7) . ?
C24 C25 1.393(8) . ?
C24 C27 1.397(7) . ?
C25 C26 1.386(8) . ?
C27 C28 1.394(7) . ?
C28 C29 1.484(7) . ?
C29 C30 1.374(8) . ?
C30 C31 1.398(9) . ?
C31 C32 1.382(10) . ?
C31 C34 1.508(10) . ?
C32 C33 1.376(9) . ?
C35 F35A 1.309(12) . ?
C35 F35B 1.339(10) . ?
C35 F35C 1.343(15) . ?
C35 C36 1.517(10) . ?
C36 C37 1.385(9) . ?
C37 C38 1.375(9) . ?
C38 C39 1.537(9) . ?
C39 F39B 1.317(9) . ?
C39 F39A 1.321(9) . ?
C39 F39C 1.322(9) . ?
C40 F40A 1.306(8) . ?
C40 F40B 1.329(8) . ?
C40 F40C 1.337(8) . ?
C40 C41 1.535(8) . ?
C41 C42 1.394(8) . ?
C42 C43 1.370(8) . ?
C43 C44 1.539(8) . ?
C44 F44B 1.304(8) . ?
C44 F44C 1.323(9) . ?
C44 F44A 1.325(8) . ?
C45 F45C 1.290(11) . ?
C45 F45B 1.326(11) . ?
C45 F45A 1.329(9) . ?
C45 C46 1.553(10) . ?
C46 C47 1.393(10) . ?
C47 C48 1.387(10) . ?
C48 C49 1.542(11) . ?
C49 F49A 1.266(11) . ?
C49 F49C 1.292(10) . ?
C49 F49B 1.339(13) . ?
C50 F50B 1.314(9) . ?
C50 F50A 1.324(8) . ?
C50 F50C 1.328(8) . ?
C50 C51 1.533(9) . ?
C51 C52 1.387(9) . ?
C52 C53 1.385(10) . ?
C53 C54 1.538(10) . ?
C54 F54A 1.248(11) . ?
C54 F54B 1.252(12) . ?
C54 F54C 1.275(14) . ?
C55 F55E 1.254(12) . ?
C55 F55A 1.273(7) . ?
C55 F55C 1.301(10) . ?
C55 F55D 1.427(10) . ?
C55 F55B 1.503(12) . ?
C55 C56 1.518(11) . ?
C56 C57 1.355(11) . ?
C57 C58 1.388(12) . ?
C58 C59 1.548(11) . ?
C59 F59A 1.252(10) . ?
C59 F59B 1.311(13) . ?
C59 F59C 1.343(15) . ?
C60 F60C 1.312(9) . ?
C60 F60B 1.317(9) . ?
C60 F60A 1.336(10) . ?
C60 C61 1.532(10) . ?
C61 C62 1.402(10) . ?
C62 C63 1.378(10) . ?
C63 C64 1.547(9) . ?
C64 F64B 1.262(10) . ?
C64 F64C 1.302(10) . ?
C64 F64A 1.317(10) . ?
C65 Cl1 1.42(4) . ?
C65 Cl2 1.73(3) . ?
C66 Cl3 1.62(2) . ?
C66 Cl4 1.651(17) . ?

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
O1 Dy1 O5 107.86(16) . . ?
O1 Dy1 O3 138.76(14) . . ?
O5 Dy1 O3 78.90(14) . . ?
O1 Dy1 O2 71.34(14) . . ?
O5 Dy1 O2 71.34(16) . . ?
O3 Dy1 O2 72.89(14) . . ?
O1 Dy1 O6 73.84(16) . . ?
O5 Dy1 O6 72.05(15) . . ?
O3 Dy1 O6 142.78(14) . . ?
O2 Dy1 O6 117.19(15) . . ?
O1 Dy1 O4 147.94(14) . . ?
O5 Dy1 O4 75.43(15) . . ?
O3 Dy1 O4 73.24(13) . . ?
O2 Dy1 O4 136.10(14) . . ?
O6 Dy1 O4 77.26(15) . . ?
O1 Dy1 N2 77.30(14) . . ?
O5 Dy1 N2 150.52(15) . . ?
O3 Dy1 N2 116.98(14) . . ?
O2 Dy1 N2 135.35(15) . . ?
O6 Dy1 N2 82.14(14) . . ?
O4 Dy1 N2 85.35(13) . . ?
O1 Dy1 N3 79.71(16) . . ?
O5 Dy1 N3 144.06(15) . . ?
O3 Dy1 N3 73.70(14) . . ?
O2 Dy1 N3 78.61(15) . . ?
O6 Dy1 N3 141.54(14) . . ?
O4 Dy1 N3 116.96(14) . . ?
N2 Dy1 N3 64.96(14) . . ?
O9 Dy2 O11 120.78(15) . . ?
O9 Dy2 O7 73.84(15) . . ?
O11 Dy2 O7 146.82(14) . . ?
O9 Dy2 O10 72.86(16) . . ?
O11 Dy2 O10 75.66(15) . . ?
O7 Dy2 O10 81.92(15) . . ?
O9 Dy2 O12 77.88(15) . . ?
O11 Dy2 O12 72.30(15) . . ?
O7 Dy2 O12 140.43(14) . . ?
O10 Dy2 O12 115.36(15) . . ?
O9 Dy2 O8 136.50(15) . . ?
O11 Dy2 O8 78.59(15) . . ?
O7 Dy2 O8 72.39(15) . . ?
O10 Dy2 O8 75.97(17) . . ?
O12 Dy2 O8 144.08(15) . . ?
O9 Dy2 N5 143.22(15) . . ?
O11 Dy2 N5 78.36(15) . . ?
O7 Dy2 N5 108.13(16) . . ?
O10 Dy2 N5 143.69(16) . . ?
O12 Dy2 N5 79.48(15) . . ?
O8 Dy2 N5 74.36(15) . . ?
O9 Dy2 N4 80.72(15) . . ?
O11 Dy2 N4 132.06(15) . . ?
O7 Dy2 N4 76.81(14) . . ?
O10 Dy2 N4 149.79(15) . . ?
O12 Dy2 N4 71.74(14) . . ?
O8 Dy2 N4 116.58(15) . . ?
N5 Dy2 N4 64.78(14) . . ?
C8 S1 C3 103.2(3) . . ?
C7 S2 C6 102.4(3) . . ?
C9 S3 C7 94.8(3) . . ?
C9 S4 C8 94.9(3) . . ?
C10 S5 C11 95.9(2) . . ?
C12 S6 C10 96.0(3) . . ?
C36 O1 Dy1 136.4(4) . . ?
C38 O2 Dy1 136.0(4) . . ?
C41 O3 Dy1 131.7(4) . . ?
C43 O4 Dy1 128.6(3) . . ?
C46 O5 Dy1 135.3(4) . . ?
C48 O6 Dy1 135.6(4) . . ?
C51 O7 Dy2 132.0(4) . . ?
C53 O8 Dy2 131.7(4) . . ?
C56 O9 Dy2 131.6(5) . . ?
C58 O10 Dy2 132.3(5) . . ?
C61 O11 Dy2 136.7(4) . . ?
C63 O12 Dy2 134.7(4) . . ?
C17 N1 C15 106.7(4) . . ?
C17 N1 C23 130.9(4) . . ?
C15 N1 C23 122.2(4) . . ?
C17 N2 C14 106.4(4) . . ?
C17 N2 Dy1 117.8(3) . . ?
C14 N2 Dy1 135.1(3) . . ?
C22 N3 C18 117.4(5) . . ?
C22 N3 Dy1 121.2(4) . . ?
C18 N3 Dy1 120.2(3) . . ?
C26 N4 C28 117.6(5) . . ?
C26 N4 Dy2 121.6(4) . . ?
C28 N4 Dy2 118.3(3) . . ?
C33 N5 C29 117.7(5) . . ?
C33 N5 Dy2 121.8(4) . . ?
C29 N5 Dy2 120.5(4) . . ?
C1 C2 C3 112.4(6) . . ?
C2 C3 S1 109.5(5) . . ?
C6 C5 C4 111.3(6) . . ?
C5 C6 S2 112.8(5) . . ?
C8 C7 S2 125.5(4) . . ?
C8 C7 S3 117.3(4) . . ?
S2 C7 S3 116.7(3) . . ?
C7 C8 S1 124.6(4) . . ?
C7 C8 S4 117.4(4) . . ?
S1 C8 S4 117.7(4) . . ?
C10 C9 S4 122.3(4) . . ?
C10 C9 S3 123.0(4) . . ?
S4 C9 S3 114.7(3) . . ?
C9 C10 S5 122.8(4) . . ?
C9 C10 S6 121.8(4) . . ?
S5 C10 S6 115.4(3) . . ?
C16 C11 C12 121.8(4) . . ?
C16 C11 S5 121.4(4) . . ?
C12 C11 S5 116.8(4) . . ?
C13 C12 C11 121.8(5) . . ?
C13 C12 S6 122.6(4) . . ?
C11 C12 S6 115.7(4) . . ?
C12 C13 C14 116.6(5) . . ?
N2 C14 C15 108.6(4) . . ?
N2 C14 C13 130.6(5) . . ?
C15 C14 C13 120.8(4) . . ?
N1 C15 C14 106.8(4) . . ?
N1 C15 C16 130.1(5) . . ?
C14 C15 C16 123.1(5) . . ?
C11 C16 C15 115.9(5) . . ?
N2 C17 N1 111.5(4) . . ?
N2 C17 C18 121.7(5) . . ?
N1 C17 C18 126.8(5) . . ?
N3 C18 C19 121.8(5) . . ?
N3 C18 C17 112.6(4) . . ?
C19 C18 C17 125.7(5) . . ?
C20 C19 C18 119.7(5) . . ?
C21 C20 C19 118.5(6) . . ?
C22 C21 C20 119.0(5) . . ?
N3 C22 C21 123.4(5) . . ?
N1 C23 C24 114.5(4) . . ?
C25 C24 C27 118.1(5) . . ?
C25 C24 C23 123.7(5) . . ?
C27 C24 C23 118.2(5) . . ?
C26 C25 C24 117.8(5) . . ?
N4 C26 C25 124.8(5) . . ?
C28 C27 C24 120.1(5) . . ?
N4 C28 C27 121.5(5) . . ?
N4 C28 C29 117.0(5) . . ?
C27 C28 C29 121.4(5) . . ?
N5 C29 C30 121.3(5) . . ?
N5 C29 C28 115.9(5) . . ?
C30 C29 C28 122.7(5) . . ?
C29 C30 C31 120.8(6) . . ?
C32 C31 C30 117.3(6) . . ?
C32 C31 C34 121.8(6) . . ?
C30 C31 C34 120.9(6) . . ?
C33 C32 C31 119.0(6) . . ?
N5 C33 C32 124.0(6) . . ?
F35A C35 F35B 108.7(9) . . ?
F35A C35 F35C 105.4(9) . . ?
F35B C35 F35C 106.7(9) . . ?
F35A C35 C36 112.5(8) . . ?
F35B C35 C36 113.6(7) . . ?
F35C C35 C36 109.5(9) . . ?
O1 C36 C37 127.8(6) . . ?
O1 C36 C35 112.6(6) . . ?
C37 C36 C35 119.5(6) . . ?
C38 C37 C36 120.1(6) . . ?
O2 C38 C37 127.2(6) . . ?
O2 C38 C39 113.4(6) . . ?
C37 C38 C39 119.4(6) . . ?
F39B C39 F39A 106.2(6) . . ?
F39B C39 F39C 107.1(7) . . ?
F39A C39 F39C 107.7(7) . . ?
F39B C39 C38 112.0(6) . . ?
F39A C39 C38 110.3(6) . . ?
F39C C39 C38 113.2(6) . . ?
F40A C40 F40B 107.3(5) . . ?
F40A C40 F40C 108.5(6) . . ?
F40B C40 F40C 106.6(5) . . ?
F40A C40 C41 113.5(5) . . ?
F40B C40 C41 110.0(5) . . ?
F40C C40 C41 110.7(5) . . ?
O3 C41 C42 127.4(5) . . ?
O3 C41 C40 115.2(5) . . ?
C42 C41 C40 117.4(5) . . ?
C43 C42 C41 121.3(5) . . ?
O4 C43 C42 129.3(5) . . ?
O4 C43 C44 113.4(5) . . ?
C42 C43 C44 117.3(5) . . ?
F44B C44 F44C 107.8(6) . . ?
F44B C44 F44A 106.2(6) . . ?
F44C C44 F44A 105.2(6) . . ?
F44B C44 C43 113.1(5) . . ?
F44C C44 C43 110.2(5) . . ?
F44A C44 C43 113.9(6) . . ?
F45C C45 F45B 105.4(7) . . ?
F45C C45 F45A 108.7(8) . . ?
F45B C45 F45A 107.0(7) . . ?
F45C C45 C46 111.7(7) . . ?
F45B C45 C46 112.7(8) . . ?
F45A C45 C46 111.1(6) . . ?
O5 C46 C47 128.7(6) . . ?
O5 C46 C45 112.0(6) . . ?
C47 C46 C45 119.3(7) . . ?
C48 C47 C46 119.7(6) . . ?
O6 C48 C47 127.7(7) . . ?
O6 C48 C49 114.2(6) . . ?
C47 C48 C49 118.1(7) . . ?
F49A C49 F49C 109.0(9) . . ?
F49A C49 F49B 104.4(9) . . ?
F49C C49 F49B 106.6(9) . . ?
F49A C49 C48 112.9(7) . . ?
F49C C49 C48 114.3(8) . . ?
F49B C49 C48 109.0(8) . . ?
F50B C50 F50A 107.2(6) . . ?
F50B C50 F50C 106.4(6) . . ?
F50A C50 F50C 107.9(6) . . ?
F50B C50 C51 112.2(5) . . ?
F50A C50 C51 110.2(6) . . ?
F50C C50 C51 112.7(6) . . ?
O7 C51 C52 127.3(6) . . ?
O7 C51 C50 114.1(6) . . ?
C52 C51 C50 118.6(6) . . ?
C53 C52 C51 121.0(6) . . ?
O8 C53 C52 127.8(6) . . ?
O8 C53 C54 114.6(7) . . ?
C52 C53 C54 117.5(6) . . ?
F54A C54 F54B 108.0(11) . . ?
F54A C54 F54C 105.4(11) . . ?
F54B C54 F54C 104.2(11) . . ?
F54A C54 C53 115.4(8) . . ?
F54B C54 C53 112.6(8) . . ?
F54C C54 C53 110.4(9) . . ?
F55E C55 F55A 118.2(9) . . ?
F55A C55 F55C 125.0(9) . . ?
F55E C55 F55D 110.9(10) . . ?
F55A C55 F55D 92.6(8) . . ?
F55A C55 F55B 85.2(8) . . ?
F55C C55 F55B 88.9(10) . . ?
F55E C55 C56 112.2(8) . . ?
F55A C55 C56 113.1(6) . . ?
F55C C55 C56 120.3(8) . . ?
F55D C55 C56 107.8(8) . . ?
F55B C55 C56 109.6(7) . . ?
O9 C56 C57 128.0(7) . . ?
O9 C56 C55 113.4(7) . . ?
C57 C56 C55 118.6(7) . . ?
C56 C57 C58 120.8(7) . . ?
O10 C58 C57 128.3(7) . . ?
O10 C58 C59 114.9(8) . . ?
C57 C58 C59 116.8(7) . . ?
F59A C59 F59B 109.3(9) . . ?
F59A C59 F59C 106.0(12) . . ?
F59B C59 F59C 100.7(9) . . ?
F59A C59 C58 116.2(7) . . ?
F59B C59 C58 110.6(10) . . ?
F59C C59 C58 112.8(9) . . ?
F60C C60 F60B 108.6(7) . . ?
F60C C60 F60A 106.0(7) . . ?
F60B C60 F60A 105.5(7) . . ?
F60C C60 C61 113.9(7) . . ?
F60B C60 C61 111.9(6) . . ?
F60A C60 C61 110.4(6) . . ?
O11 C61 C62 126.8(6) . . ?
O11 C61 C60 114.9(6) . . ?
C62 C61 C60 118.2(6) . . ?
C63 C62 C61 120.6(6) . . ?
O12 C63 C62 128.0(6) . . ?
O12 C63 C64 112.9(6) . . ?
C62 C63 C64 119.0(6) . . ?
F64B C64 F64C 110.3(8) . . ?
F64B C64 F64A 104.9(9) . . ?
F64C C64 F64A 103.8(7) . . ?
F64B C64 C63 112.9(6) . . ?
F64C C64 C63 114.1(7) . . ?
F64A C64 C63 110.1(6) . . ?
Cl1 C65 Cl2 124.7(15) . . ?
Cl3 C66 Cl4 122.6(14) . . ?

_refine_diff_density_max         3.042
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.248



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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1515795'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C64 H36 F36 N8 O12 S6 Yb2, C6 H14, 2(C H2 Cl2)'
_chemical_formula_sum            'C72 H54 Cl4 F36 N8 O12 S6 Yb2'
_chemical_formula_weight         2587.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.2682(13)
_cell_length_b                   12.7174(8)
_cell_length_c                   33.6141(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.365(2)
_cell_angle_gamma                90
_cell_volume                     9364.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.21

_exptl_crystal_description       prism
_exptl_crystal_colour            board
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             5064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    2.365
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.5214
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82503
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.018
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             21285
_reflns_number_gt                16892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²+414.2360P] 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         21285
_refine_ls_number_parameters     1205
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.1173
_refine_ls_wR_factor_ref         0.3091
_refine_ls_wR_factor_gt          0.2927
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Yb1 Yb 0.39874(3) 0.37205(5) 0.36109(2) 0.02647(16) Uani 1 1 d . . . . .
Yb2 Yb 0.87007(3) 0.57646(5) 0.37113(2) 0.03014(17) Uani 1 1 d . . . . .
S1 S 0.3214(2) 1.2055(3) 0.55006(16) 0.0497(12) Uani 1 1 d . . . . .
S2 S 0.4564(2) 1.2341(3) 0.60378(14) 0.0421(10) Uani 1 1 d . . . . .
S3 S 0.36548(18) 1.0038(3) 0.51851(14) 0.0400(10) Uani 1 1 d . . . . .
S4 S 0.49018(17) 1.0294(3) 0.56623(11) 0.0287(7) Uani 1 1 d . . . . .
S5 S 0.40146(15) 0.7889(3) 0.48200(12) 0.0273(7) Uani 1 1 d . . . . .
S6 S 0.52850(16) 0.8051(3) 0.52783(11) 0.0270(7) Uani 1 1 d . . . . .
O1 O 0.3450(5) 0.3741(9) 0.4129(3) 0.037(3) Uani 1 1 d . . . . .
O2 O 0.3774(4) 0.1984(8) 0.3736(3) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.4638(5) 0.4596(8) 0.3270(3) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.3974(5) 0.2869(9) 0.3013(3) 0.040(3) Uani 1 1 d . . . . .
O5 O 0.3598(4) 0.5404(8) 0.3555(3) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.2980(5) 0.3577(9) 0.3300(4) 0.043(3) Uani 1 1 d . . . . .
O7 O 0.8829(5) 0.6846(10) 0.4285(4) 0.043(3) Uani 1 1 d . . . . .
O8 O 0.8882(6) 0.7458(9) 0.3503(4) 0.047(3) Uani 1 1 d . . . . .
O9 O 0.9726(5) 0.6005(10) 0.3845(4) 0.044(3) Uani 1 1 d . . . . .
O10 O 0.9194(5) 0.4191(11) 0.3537(4) 0.048(3) Uani 1 1 d . . . . .
O11 O 0.8749(5) 0.5779(9) 0.3035(4) 0.041(3) Uani 1 1 d . . . . .
O12 O 0.7993(5) 0.4493(8) 0.3404(3) 0.034(2) Uani 1 1 d . . . . .
N1 N 0.4768(5) 0.4512(8) 0.4134(3) 0.020(2) Uani 1 1 d . . . . .
N2 N 0.4980(5) 0.2703(9) 0.3762(4) 0.025(2) Uani 1 1 d . . . . .
N3 N 0.5733(5) 0.4684(8) 0.4469(3) 0.021(2) Uani 1 1 d . . . . .
N4 N 0.7831(5) 0.5475(9) 0.4102(3) 0.024(2) Uani 1 1 d . . . . .
N5 N 0.7203(5) 0.6422(9) 0.3607(3) 0.027(2) Uani 1 1 d . . . . .
N6 N 0.7721(6) 0.6631(10) 0.3453(4) 0.031(3) Uani 1 1 d . . . . .
N7 N 0.8509(6) 0.4558(10) 0.4567(4) 0.035(3) Uani 1 1 d . . . . .
N8 N 0.8927(5) 0.4654(11) 0.4316(4) 0.036(3) Uani 1 1 d . . . . .
F1 F 0.2779(7) 0.4062(14) 0.4730(5) 0.100(6) Uani 1 1 d . . . . .
F2 F 0.2151(7) 0.4141(12) 0.4155(4) 0.085(4) Uani 1 1 d . . . . .
F3 F 0.2166(7) 0.2882(14) 0.4533(5) 0.095(5) Uani 1 1 d . . . . .
F4 F 0.2800(12) 0.0021(14) 0.3887(10) 0.178(7) Uani 1 1 d . . . . .
F5 F 0.3149(12) 0.0220(14) 0.3402(11) 0.178(7) Uani 1 1 d . . . . .
F6 F 0.3708(13) -0.0131(14) 0.3960(10) 0.178(7) Uani 1 1 d . . . . .
F7 F 0.5265(8) 0.6111(11) 0.2958(7) 0.113(7) Uani 1 1 d . . . . .
F8 F 0.5865(7) 0.4997(15) 0.3269(6) 0.105(6) Uani 1 1 d . . . . .
F9 F 0.5704(10) 0.4982(16) 0.2649(6) 0.138(9) Uani 1 1 d . . . . .
F10 F 0.4199(17) 0.1039(14) 0.2616(7) 0.187(14) Uani 1 1 d . . . . .
F11 F 0.4577(9) 0.1852(16) 0.2202(5) 0.120(7) Uani 1 1 d . . . . .
F12 F 0.3665(9) 0.210(2) 0.2210(8) 0.182(14) Uani 1 1 d . . . . .
F13 F 0.2543(6) 0.7419(9) 0.3371(5) 0.081(5) Uani 1 1 d . . . . .
F14 F 0.3355(7) 0.7391(10) 0.3132(4) 0.081(4) Uani 1 1 d . . . . .
F15 F 0.3395(6) 0.7402(8) 0.3770(5) 0.075(4) Uani 1 1 d . . . . .
F16 F 0.1477(6) 0.4334(13) 0.2950(5) 0.092(2) Uani 1 1 d . U . . .
F17 F 0.1778(6) 0.3012(13) 0.3297(5) 0.092(2) Uani 1 1 d . U . . .
F18 F 0.1989(6) 0.3099(13) 0.2725(5) 0.092(2) Uani 1 1 d . U . . .
F19 F 0.9668(16) 0.858(2) 0.4928(7) 0.214(17) Uani 1 1 d . . . . .
F20 F 0.8753(13) 0.844(3) 0.4912(6) 0.23(2) Uani 1 1 d . . . . .
F21 F 0.9260(13) 0.7204(18) 0.5048(5) 0.150(10) Uani 1 1 d . . . . .
F22 F 0.9480(12) 1.0002(13) 0.3578(6) 0.146(10) Uani 1 1 d . . . . .
F23 F 0.9594(10) 0.8858(13) 0.3158(6) 0.130(8) Uani 1 1 d . . . . .
F24 F 0.8746(12) 0.9457(17) 0.3167(7) 0.147(9) Uani 1 1 d . . . . .
F25 F 1.0625(7) 0.7345(15) 0.3686(6) 0.102(5) Uani 1 1 d . . . . .
F26 F 1.0947(7) 0.637(3) 0.4174(4) 0.177(14) Uani 1 1 d . . . . .
F27 F 1.1200(5) 0.5999(13) 0.3619(4) 0.082(4) Uani 1 1 d . . . . .
F28 F 0.9313(12) 0.2986(17) 0.2855(8) 0.145(9) Uani 1 1 d . . . . .
F29 F 0.9572(13) 0.2244(12) 0.3397(8) 0.156(11) Uani 1 1 d . . . . .
F30 F 1.0254(8) 0.2848(13) 0.3093(7) 0.112(7) Uani 1 1 d . . . . .
F31 F 0.8814(8) 0.6616(14) 0.2304(5) 0.099(3) Uani 1 1 d . . . . .
F32 F 0.9185(8) 0.5101(13) 0.2316(5) 0.099(3) Uani 1 1 d . . . . .
F33 F 0.8310(9) 0.5425(14) 0.2001(5) 0.099(3) Uani 1 1 d . U . . .
F34 F 0.7540(7) 0.2499(10) 0.3013(6) 0.091(5) Uani 1 1 d . . . . .
F35 F 0.6925(7) 0.3488(13) 0.2631(4) 0.082(4) Uani 1 1 d . . . . .
F36 F 0.6928(5) 0.3519(11) 0.3259(4) 0.065(3) Uani 1 1 d . . . . .
C1A C 0.226(2) 1.034(4) 0.6242(19) 0.081(12) Uani 0.52(4) 1 d . . P A 1
H1A1 H 0.2382 0.9927 0.6488 0.122 Uiso 0.52(4) 1 calc R U P A 1
H1A2 H 0.2058 1.0987 0.6305 0.122 Uiso 0.52(4) 1 calc R U P A 1
H1A3 H 0.1988 0.9933 0.6041 0.122 Uiso 0.52(4) 1 calc R U P A 1
C2A C 0.282(2) 1.063(4) 0.6076(19) 0.081(12) Uani 0.52(4) 1 d . . P A 1
H2A1 H 0.3105 1.1049 0.6274 0.098 Uiso 0.52(4) 1 calc R U P A 1
H2A2 H 0.3035 0.9988 0.6009 0.098 Uiso 0.52(4) 1 calc R U P A 1
C3A C 0.260(2) 1.125(4) 0.571(2) 0.081(12) Uani 0.52(4) 1 d . . P A 1
H3A1 H 0.2280 1.1738 0.5770 0.098 Uiso 0.52(4) 1 calc R U P A 1
H3A2 H 0.2399 1.0762 0.5496 0.098 Uiso 0.52(4) 1 calc R U P A 1
C1B C 0.251(3) 1.081(4) 0.6087(12) 0.064(10) Uani 0.48(4) 1 d D . P A 2
H1B1 H 0.2444 1.0214 0.6256 0.095 Uiso 0.48(4) 1 calc R U P A 2
H1B2 H 0.2926 1.1090 0.6178 0.095 Uiso 0.48(4) 1 calc R U P A 2
H1B3 H 0.2214 1.1366 0.6109 0.095 Uiso 0.48(4) 1 calc R U P A 2
C2B C 0.245(2) 1.048(3) 0.5670(10) 0.064(10) Uani 0.48(4) 1 d D . P A 2
H2B1 H 0.2034 1.0189 0.5580 0.076 Uiso 0.48(4) 1 calc R U P A 2
H2B2 H 0.2747 0.9913 0.5650 0.076 Uiso 0.48(4) 1 calc R U P A 2
C3B C 0.255(2) 1.134(3) 0.5405(15) 0.064(10) Uani 0.48(4) 1 d D . P A 2
H3B1 H 0.2205 1.1838 0.5398 0.076 Uiso 0.48(4) 1 calc R U P A 2
H3B2 H 0.2511 1.1044 0.5128 0.076 Uiso 0.48(4) 1 calc R U P A 2
C4 C 0.5399(15) 1.133(3) 0.7125(8) 0.125(14) Uani 1 1 d D U . . .
H4A H 0.5205 1.0884 0.7304 0.187 Uiso 1 1 calc R U . . .
H4B H 0.5800 1.1040 0.7105 0.187 Uiso 1 1 calc R U . . .
H4C H 0.5448 1.2043 0.7236 0.187 Uiso 1 1 calc R U . . .
C5 C 0.5020(19) 1.136(2) 0.6729(9) 0.136(17) Uani 1 1 d D U . . .
H5A H 0.4614 1.1622 0.6763 0.163 Uiso 1 1 calc R U . . .
H5B H 0.4963 1.0625 0.6633 0.163 Uiso 1 1 calc R U . . .
C6 C 0.5212(10) 1.1984(16) 0.6400(8) 0.070(7) Uani 1 1 d . . . . .
H6A H 0.5495 1.1564 0.6268 0.084 Uiso 1 1 calc R U . . .
H6B H 0.5429 1.2625 0.6514 0.084 Uiso 1 1 calc R U . . .
C7 C 0.3779(7) 1.1109(11) 0.5518(5) 0.031(3) Uani 1 1 d . . . . .
C8 C 0.4350(7) 1.1216(10) 0.5740(5) 0.029(3) Uani 1 1 d . . . . .
C9 C 0.4400(7) 0.9529(10) 0.5323(4) 0.027(3) Uani 1 1 d . . . . .
C10 C 0.4547(7) 0.8581(11) 0.5170(5) 0.030(3) Uani 1 1 d . . . . .
C11 C 0.4523(6) 0.6916(9) 0.4729(4) 0.021(3) Uani 1 1 d . . . . .
C12 C 0.5122(6) 0.6992(10) 0.4938(4) 0.021(3) Uani 1 1 d . . . . .
C13 C 0.5577(6) 0.6280(10) 0.4883(4) 0.022(3) Uani 1 1 d . . . . .
H13 H 0.5984 0.6333 0.5027 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5393(6) 0.5488(10) 0.4603(4) 0.020(2) Uani 1 1 d . . . . .
C15 C 0.4799(6) 0.5394(10) 0.4392(4) 0.022(3) Uani 1 1 d . . . . .
C16 C 0.4349(6) 0.6093(10) 0.4450(4) 0.021(3) Uani 1 1 d . . . . .
H16 H 0.3941 0.6024 0.4308 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5325(6) 0.4120(9) 0.4191(4) 0.018(2) Uani 1 1 d . . . . .
C18 C 0.5482(5) 0.3199(9) 0.3967(4) 0.019(2) Uani 1 1 d . . . . .
C19 C 0.6058(7) 0.2820(12) 0.3956(5) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.6406 0.3190 0.4091 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6130(7) 0.1896(12) 0.3748(6) 0.039(4) Uani 1 1 d . . . . .
H20 H 0.6525 0.1631 0.3738 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5613(9) 0.1372(13) 0.3557(6) 0.046(4) Uani 1 1 d . . . . .
H21 H 0.5645 0.0725 0.3421 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5059(8) 0.1805(12) 0.3569(5) 0.038(4) Uani 1 1 d . . . . .
H22 H 0.4706 0.1450 0.3432 0.046 Uiso 1 1 calc R U . . .
C23 C 0.6346(6) 0.4437(10) 0.4667(4) 0.022(3) Uani 1 1 d . . . . .
H23A H 0.6389 0.3664 0.4689 0.026 Uiso 1 1 calc R U . . .
H23B H 0.6411 0.4726 0.4945 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6846(6) 0.4867(10) 0.4451(4) 0.020(2) Uani 1 1 d . . . . .
C25 C 0.6752(5) 0.5484(9) 0.4117(4) 0.018(2) Uani 1 1 d . . . . .
H25 H 0.6354 0.5716 0.4000 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7260(6) 0.5765(10) 0.3951(4) 0.020(2) Uani 1 1 d . . . . .
C27 C 0.6713(8) 0.6906(14) 0.3386(5) 0.041(4) Uani 1 1 d . . . . .
H27 H 0.6311 0.6912 0.3443 0.050 Uiso 1 1 calc R U . . .
C28 C 0.6903(9) 0.7382(15) 0.3067(6) 0.049(5) Uani 1 1 d . . . . .
H28 H 0.6660 0.7754 0.2851 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7528(8) 0.7207(13) 0.3126(5) 0.037(4) Uani 1 1 d . . . . .
H29 H 0.7786 0.7469 0.2953 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7443(6) 0.4529(11) 0.4608(4) 0.026(3) Uani 1 1 d . . . . .
H30 H 0.7523 0.4082 0.4838 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7911(6) 0.4869(11) 0.4418(4) 0.026(3) Uani 1 1 d . . . . .
C32 C 0.8766(8) 0.4173(18) 0.4936(6) 0.054(5) Uani 1 1 d . . . . .
H32 H 0.8565 0.4035 0.5157 0.064 Uiso 1 1 calc R U . . .
C33 C 0.9356(8) 0.4027(18) 0.4927(6) 0.055(5) Uani 1 1 d . . . . .
H33 H 0.9657 0.3757 0.5139 0.067 Uiso 1 1 calc R U . . .
C34 C 0.9445(8) 0.4348(17) 0.4545(6) 0.053(5) Uani 1 1 d . . . . .
H34 H 0.9830 0.4347 0.4460 0.063 Uiso 1 1 calc R U . . .
C35 C 0.2549(8) 0.3633(19) 0.4411(6) 0.054(5) Uani 1 1 d . U . . .
C36 C 0.3016(6) 0.3096(13) 0.4198(4) 0.032(3) Uani 1 1 d . U . . .
C37 C 0.2951(7) 0.2076(13) 0.4097(5) 0.038(4) Uani 1 1 d . U . . .
H37 H 0.2632 0.1680 0.4178 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3340(5) 0.1595(11) 0.3877(4) 0.026(3) Uani 1 1 d . U . . .
C39 C 0.3255(9) 0.0416(17) 0.3803(8) 0.056(5) Uani 1 1 d . U . . .
C40 C 0.5418(12) 0.514(2) 0.2926(8) 0.071(7) Uani 1 1 d . . . . .
C41 C 0.4893(9) 0.4341(15) 0.2982(5) 0.045(4) Uani 1 1 d . . . . .
C42 C 0.4777(10) 0.3571(17) 0.2716(6) 0.056(5) Uani 1 1 d . . . . .
H42 H 0.5007 0.3501 0.2505 0.068 Uiso 1 1 calc R U . . .
C43 C 0.4309(10) 0.2859(15) 0.2749(5) 0.051(5) Uani 1 1 d . . . . .
C44 C 0.4163(13) 0.195(3) 0.2434(7) 0.079(8) Uani 1 1 d . . . . .
C45 C 0.3074(10) 0.7032(18) 0.3438(9) 0.072(2) Uani 1 1 d . . . . .
C46 C 0.3102(10) 0.5799(18) 0.3422(8) 0.072(2) Uani 1 1 d . . . . .
C47 C 0.2560(10) 0.5312(18) 0.3258(8) 0.072(2) Uani 1 1 d . . . . .
H47 H 0.2199 0.5717 0.3182 0.087 Uiso 1 1 calc R U . . .
C48 C 0.2542(10) 0.4202(18) 0.3205(8) 0.072(2) Uani 1 1 d . . . . .
C49 C 0.1956(10) 0.3710(18) 0.3026(9) 0.072(2) Uani 1 1 d . U . . .
C50 C 0.9200(9) 0.8009(18) 0.4812(7) 0.059(5) Uani 1 1 d . . . . .
C51 C 0.9085(8) 0.7735(14) 0.4357(6) 0.044(4) Uani 1 1 d . . . . .
C52 C 0.9249(10) 0.8468(15) 0.4088(7) 0.056(5) Uani 1 1 d . . . . .
H52 H 0.9447 0.9102 0.4188 0.067 Uiso 1 1 calc R U . . .
C53 C 0.9125(8) 0.8277(15) 0.3684(6) 0.045(4) Uani 1 1 d . . . . .
C54 C 0.9182(12) 0.9175(17) 0.3386(7) 0.064(6) Uani 1 1 d . . . . .
C55 C 1.0750(8) 0.635(2) 0.3799(6) 0.065(7) Uani 1 1 d . . . . .
C56 C 1.0177(8) 0.5676(18) 0.3705(5) 0.050(5) Uani 1 1 d . . . . .
C57 C 1.0195(8) 0.4739(17) 0.3491(7) 0.053(5) Uani 1 1 d . . . . .
H57 H 1.0551 0.4573 0.3385 0.064 Uiso 1 1 calc R U . . .
C58 C 0.9713(9) 0.4054(15) 0.3430(6) 0.052(5) Uani 1 1 d . . . . .
C59 C 0.9750(12) 0.299(2) 0.3216(11) 0.082(9) Uani 1 1 d . . . . .
C60 C 0.8689(14) 0.5604(16) 0.2345(7) 0.073(6) Uani 1 1 d . U . . .
C61 C 0.8458(9) 0.5375(13) 0.2728(6) 0.044(4) Uani 1 1 d . . . . .
C62 C 0.7970(9) 0.4677(14) 0.2697(6) 0.046(4) Uani 1 1 d . . . . .
H62 H 0.7765 0.4457 0.2438 0.055 Uiso 1 1 calc R U . . .
C63 C 0.7781(7) 0.4298(13) 0.3045(5) 0.037(4) Uani 1 1 d . . . . .
C64 C 0.7270(11) 0.3435(17) 0.2979(7) 0.060(6) Uani 1 1 d . . . . .
C65 C 0.2652(13) 0.292(2) 0.0613(10) 0.095(10) Uani 1 1 d . . . . .
H65A H 0.2307 0.3346 0.0674 0.114 Uiso 1 1 calc R U . . .
H65B H 0.3011 0.3075 0.0825 0.114 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2464(3) 0.1564(6) 0.0639(2) 0.0828(19) Uani 1 1 d . . . . .
Cl2 Cl 0.2802(5) 0.3302(9) 0.0180(4) 0.131(3) Uani 1 1 d . . . . .
C66 C 0.6505(12) 0.7061(17) 0.1050(9) 0.077(8) Uani 1 1 d . . . . .
H66A H 0.6368 0.7731 0.1154 0.093 Uiso 1 1 calc R U . . .
H66B H 0.6580 0.6560 0.1279 0.093 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7175(3) 0.7282(5) 0.0895(2) 0.0791(18) Uani 1 1 d . . . . .
Cl4 Cl 0.5918(4) 0.6572(7) 0.0692(3) 0.107(3) Uani 1 1 d . . . . .
C67 C 0.407(4) 0.498(9) 0.061(2) 0.47(5) Uani 1 1 d D U . . .
H67A H 0.3837 0.4917 0.0337 0.711 Uiso 1 1 calc R U . . .
H67B H 0.4398 0.5499 0.0614 0.711 Uiso 1 1 calc R U . . .
H67C H 0.4256 0.4293 0.0697 0.711 Uiso 1 1 calc R U . . .
C68 C 0.368(2) 0.530(8) 0.0885(17) 0.41(4) Uani 1 1 d D U . . .
H68A H 0.3485 0.5974 0.0782 0.491 Uiso 1 1 calc R U . . .
H68B H 0.3344 0.4776 0.0864 0.491 Uiso 1 1 calc R U . . .
C69 C 0.391(3) 0.545(6) 0.1310(17) 0.40(4) Uani 1 1 d D U . . .
H69A H 0.4337 0.5172 0.1358 0.481 Uiso 1 1 calc R U . . .
H69B H 0.3945 0.6215 0.1357 0.481 Uiso 1 1 calc R U . . .
C70 C 0.362(3) 0.502(6) 0.1622(16) 0.41(4) Uani 1 1 d D U . . .
H70A H 0.3645 0.4242 0.1599 0.492 Uiso 1 1 calc R U . . .
H70B H 0.3187 0.5208 0.1553 0.492 Uiso 1 1 calc R U . . .
C71 C 0.382(3) 0.527(8) 0.2043(15) 0.41(4) Uani 1 1 d D U . . .
H71A H 0.3944 0.6016 0.2056 0.486 Uiso 1 1 calc R U . . .
H71B H 0.4194 0.4852 0.2139 0.486 Uiso 1 1 calc R U . . .
C72 C 0.343(3) 0.513(6) 0.2337(17) 0.36(4) Uani 1 1 d D U . . .
H72A H 0.3644 0.5342 0.2605 0.540 Uiso 1 1 calc R U . . .
H72B H 0.3059 0.5558 0.2261 0.540 Uiso 1 1 calc R U . . .
H72C H 0.3310 0.4385 0.2345 0.540 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O4 2.279(11) . ?
Yb1 O1 2.283(10) . ?
Yb1 O3 2.291(11) . ?
Yb1 O5 2.305(10) . ?
Yb1 O6 2.306(11) . ?
Yb1 O2 2.313(10) . ?
Yb1 N1 2.455(11) . ?
Yb1 N2 2.533(12) . ?
Yb2 O9 2.267(11) . ?
Yb2 O11 2.294(12) . ?
Yb2 O8 2.322(12) . ?
Yb2 O7 2.344(12) . ?
Yb2 O12 2.362(10) . ?
Yb2 O10 2.406(12) . ?
Yb2 N8 2.452(13) . ?
Yb2 N6 2.459(13) . ?
Yb2 N4 2.556(11) . ?
S1 C3B 1.72(5) . ?
S1 C7 1.735(15) . ?
S1 C3A 1.95(5) . ?
S2 C8 1.762(15) . ?
S2 C6 1.770(19) . ?
S3 C7 1.752(15) . ?
S3 C9 1.764(15) . ?
S4 C9 1.743(14) . ?
S4 C8 1.751(14) . ?
S5 C11 1.740(12) . ?
S5 C10 1.750(15) . ?
S6 C10 1.754(16) . ?
S6 C12 1.761(12) . ?
O1 C36 1.320(17) . ?
O2 C38 1.253(15) . ?
O3 C41 1.251(19) . ?
O4 C43 1.26(2) . ?
O5 C46 1.22(2) . ?
O6 C48 1.25(3) . ?
O7 C51 1.27(2) . ?
O8 C53 1.28(2) . ?
O9 C56 1.26(2) . ?
O10 C58 1.28(2) . ?
O11 C61 1.23(2) . ?
O12 C63 1.24(2) . ?
N1 C17 1.319(16) . ?
N1 C15 1.411(15) . ?
N2 C22 1.341(18) . ?
N2 C18 1.357(16) . ?
N3 C17 1.381(16) . ?
N3 C14 1.394(16) . ?
N3 C23 1.442(16) . ?
N4 C31 1.297(18) . ?
N4 C26 1.334(17) . ?
N5 C27 1.35(2) . ?
N5 N6 1.372(15) . ?
N5 C26 1.412(16) . ?
N6 C29 1.327(19) . ?
N7 C32 1.36(2) . ?
N7 N8 1.368(17) . ?
N7 C31 1.394(19) . ?
N8 C34 1.33(2) . ?
F1 C35 1.23(2) . ?
F2 C35 1.29(2) . ?
F3 C35 1.39(3) . ?
F4 C39 1.21(3) . ?
F5 C39 1.35(4) . ?
F6 C39 1.26(3) . ?
F7 C40 1.29(3) . ?
F8 C40 1.39(3) . ?
F9 C40 1.23(3) . ?
F10 C44 1.30(4) . ?
F11 C44 1.32(3) . ?
F12 C44 1.24(3) . ?
F13 C45 1.26(3) . ?
F14 C45 1.37(3) . ?
F15 C45 1.30(3) . ?
F16 C49 1.32(3) . ?
F17 C49 1.38(3) . ?
F18 C49 1.29(3) . ?
F19 C50 1.27(3) . ?
F20 C50 1.23(3) . ?
F21 C50 1.29(3) . ?
F22 C54 1.34(2) . ?
F23 C54 1.36(3) . ?
F24 C54 1.17(3) . ?
F25 C55 1.34(3) . ?
F26 C55 1.26(2) . ?
F27 C55 1.34(3) . ?
F28 C59 1.41(4) . ?
F29 C59 1.23(3) . ?
F30 C59 1.28(2) . ?
F31 C60 1.33(3) . ?
F32 C60 1.30(3) . ?
F33 C60 1.32(3) . ?
F34 C64 1.33(3) . ?
F35 C64 1.28(3) . ?
F36 C64 1.32(2) . ?
C1A C2A 1.49(6) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A C3A 1.47(8) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C1B C2B 1.448(10) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B C3B 1.450(10) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4 C5 1.442(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.49(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.36(2) . ?
C9 C10 1.373(18) . ?
C11 C12 1.395(19) . ?
C11 C16 1.413(18) . ?
C12 C13 1.396(18) . ?
C13 C14 1.389(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(18) . ?
C15 C16 1.380(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.468(16) . ?
C18 C19 1.377(19) . ?
C19 C20 1.39(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.38(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.36(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.537(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.355(18) . ?
C24 C30 1.405(18) . ?
C25 C26 1.394(17) . ?
C25 H25 0.9500 . ?
C27 C28 1.36(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.39(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.387(19) . ?
C30 H30 0.9500 . ?
C32 C33 1.33(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.39(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.52(2) . ?
C36 C37 1.34(2) . ?
C37 C38 1.38(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.53(3) . ?
C40 C41 1.59(3) . ?
C41 C42 1.32(2) . ?
C42 C43 1.40(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.57(3) . ?
C45 C46 1.57(3) . ?
C46 C47 1.38(3) . ?
C47 C48 1.42(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.47(3) . ?
C50 C51 1.54(3) . ?
C51 C52 1.39(3) . ?
C52 C53 1.36(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.54(3) . ?
C55 C56 1.52(3) . ?
C56 C57 1.40(3) . ?
C57 C58 1.37(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.54(3) . ?
C60 C61 1.50(2) . ?
C61 C62 1.39(3) . ?
C62 C63 1.40(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.57(3) . ?
C65 Cl2 1.62(3) . ?
C65 Cl1 1.78(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 Cl3 1.69(3) . ?
C66 Cl4 1.73(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.449(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.44(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.44(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.44(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.44(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Yb1 O1 138.8(4) . . ?
O4 Yb1 O3 72.5(4) . . ?
O1 Yb1 O3 147.2(4) . . ?
O4 Yb1 O5 115.1(4) . . ?
O1 Yb1 O5 79.1(4) . . ?
O3 Yb1 O5 76.7(4) . . ?
O4 Yb1 O6 72.9(4) . . ?
O1 Yb1 O6 75.2(4) . . ?
O3 Yb1 O6 117.6(4) . . ?
O5 Yb1 O6 73.5(4) . . ?
O4 Yb1 O2 74.7(4) . . ?
O1 Yb1 O2 73.7(4) . . ?
O3 Yb1 O2 136.4(4) . . ?
O5 Yb1 O2 144.6(3) . . ?
O6 Yb1 O2 78.0(4) . . ?
O4 Yb1 N1 136.2(4) . . ?
O1 Yb1 N1 81.4(3) . . ?
O3 Yb1 N1 74.2(4) . . ?
O5 Yb1 N1 83.4(4) . . ?
O6 Yb1 N1 149.6(4) . . ?
O2 Yb1 N1 113.8(4) . . ?
O4 Yb1 N2 78.8(4) . . ?
O1 Yb1 N2 114.3(4) . . ?
O3 Yb1 N2 75.0(4) . . ?
O5 Yb1 N2 142.4(3) . . ?
O6 Yb1 N2 142.5(4) . . ?
O2 Yb1 N2 71.1(3) . . ?
N1 Yb1 N2 65.5(3) . . ?
O9 Yb2 O11 88.3(4) . . ?
O9 Yb2 O8 73.2(5) . . ?
O11 Yb2 O8 69.7(4) . . ?
O9 Yb2 O7 77.8(4) . . ?
O11 Yb2 O7 142.2(4) . . ?
O8 Yb2 O7 72.6(4) . . ?
O9 Yb2 O12 138.4(4) . . ?
O11 Yb2 O12 73.7(4) . . ?
O8 Yb2 O12 129.9(4) . . ?
O7 Yb2 O12 137.3(4) . . ?
O9 Yb2 O10 70.9(5) . . ?
O11 Yb2 O10 70.1(4) . . ?
O8 Yb2 O10 125.9(4) . . ?
O7 Yb2 O10 134.0(5) . . ?
O12 Yb2 O10 67.8(4) . . ?
O9 Yb2 N8 82.2(4) . . ?
O11 Yb2 N8 141.9(4) . . ?
O8 Yb2 N8 139.7(5) . . ?
O7 Yb2 N8 71.3(5) . . ?
O12 Yb2 N8 89.4(4) . . ?
O10 Yb2 N8 71.8(5) . . ?
O9 Yb2 N6 143.9(4) . . ?
O11 Yb2 N6 81.0(4) . . ?
O8 Yb2 N6 70.7(4) . . ?
O7 Yb2 N6 89.8(4) . . ?
O12 Yb2 N6 70.9(4) . . ?
O10 Yb2 N6 134.6(4) . . ?
N8 Yb2 N6 126.0(4) . . ?
O9 Yb2 N4 138.3(4) . . ?
O11 Yb2 N4 133.2(4) . . ?
O8 Yb2 N4 118.5(4) . . ?
O7 Yb2 N4 69.7(4) . . ?
O12 Yb2 N4 67.6(3) . . ?
O10 Yb2 N4 115.3(4) . . ?
N8 Yb2 N4 63.4(4) . . ?
N6 Yb2 N4 62.6(4) . . ?
C3B S1 C7 103.6(16) . . ?
C7 S1 C3A 100.2(15) . . ?
C8 S2 C6 106.6(9) . . ?
C7 S3 C9 94.8(7) . . ?
C9 S4 C8 95.0(7) . . ?
C11 S5 C10 95.3(7) . . ?
C10 S6 C12 94.8(7) . . ?
C36 O1 Yb1 129.0(9) . . ?
C38 O2 Yb1 130.1(10) . . ?
C41 O3 Yb1 132.6(10) . . ?
C43 O4 Yb1 135.4(12) . . ?
C46 O5 Yb1 135.5(12) . . ?
C48 O6 Yb1 135.6(12) . . ?
C51 O7 Yb2 131.6(11) . . ?
C53 O8 Yb2 134.0(12) . . ?
C56 O9 Yb2 136.5(13) . . ?
C58 O10 Yb2 130.9(13) . . ?
C61 O11 Yb2 135.9(11) . . ?
C63 O12 Yb2 132.2(11) . . ?
C17 N1 C15 105.7(10) . . ?
C17 N1 Yb1 118.4(8) . . ?
C15 N1 Yb1 135.7(9) . . ?
C22 N2 C18 118.3(12) . . ?
C22 N2 Yb1 121.6(10) . . ?
C18 N2 Yb1 118.3(8) . . ?
C17 N3 C14 105.7(10) . . ?
C17 N3 C23 130.7(11) . . ?
C14 N3 C23 122.3(11) . . ?
C31 N4 C26 117.2(11) . . ?
C31 N4 Yb2 120.0(9) . . ?
C26 N4 Yb2 121.5(8) . . ?
C27 N5 N6 110.7(12) . . ?
C27 N5 C26 131.5(12) . . ?
N6 N5 C26 117.8(11) . . ?
C29 N6 N5 104.5(13) . . ?
C29 N6 Yb2 132.5(10) . . ?
N5 N6 Yb2 122.1(9) . . ?
C32 N7 N8 111.8(13) . . ?
C32 N7 C31 130.4(13) . . ?
N8 N7 C31 117.8(12) . . ?
C34 N8 N7 103.5(13) . . ?
C34 N8 Yb2 132.8(11) . . ?
N7 N8 Yb2 120.0(9) . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C3A C2A C1A 105(4) . . ?
C3A C2A H2A1 110.7 . . ?
C1A C2A H2A1 110.7 . . ?
C3A C2A H2A2 110.7 . . ?
C1A C2A H2A2 110.7 . . ?
H2A1 C2A H2A2 108.8 . . ?
C2A C3A S1 115(4) . . ?
C2A C3A H3A1 108.4 . . ?
S1 C3A H3A1 108.4 . . ?
C2A C3A H3A2 108.4 . . ?
S1 C3A H3A2 108.4 . . ?
H3A1 C3A H3A2 107.5 . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C1B C2B C3B 112(4) . . ?
C1B C2B H2B1 109.2 . . ?
C3B C2B H2B1 109.2 . . ?
C1B C2B H2B2 109.2 . . ?
C3B C2B H2B2 109.2 . . ?
H2B1 C2B H2B2 107.9 . . ?
C2B C3B S1 120(4) . . ?
C2B C3B H3B1 107.3 . . ?
S1 C3B H3B1 107.3 . . ?
C2B C3B H3B2 107.3 . . ?
S1 C3B H3B2 107.3 . . ?
H3B1 C3B H3B2 106.9 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C5 C6 120(3) . . ?
C4 C5 H5A 107.3 . . ?
C6 C5 H5A 107.3 . . ?
C4 C5 H5B 107.3 . . ?
C6 C5 H5B 107.3 . . ?
H5A C5 H5B 106.9 . . ?
C5 C6 S2 110(2) . . ?
C5 C6 H6A 109.7 . . ?
S2 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
S2 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 S1 123.3(11) . . ?
C8 C7 S3 117.0(11) . . ?
S1 C7 S3 119.1(9) . . ?
C7 C8 S4 117.6(11) . . ?
C7 C8 S2 121.6(11) . . ?
S4 C8 S2 120.2(9) . . ?
C10 C9 S4 124.6(12) . . ?
C10 C9 S3 120.0(11) . . ?
S4 C9 S3 115.4(7) . . ?
C9 C10 S5 121.0(12) . . ?
C9 C10 S6 122.5(11) . . ?
S5 C10 S6 116.2(8) . . ?
C12 C11 C16 120.6(11) . . ?
C12 C11 S5 117.1(9) . . ?
C16 C11 S5 122.3(10) . . ?
C11 C12 C13 122.6(11) . . ?
C11 C12 S6 116.5(10) . . ?
C13 C12 S6 120.9(10) . . ?
C14 C13 C12 115.4(12) . . ?
C14 C13 H13 122.3 . . ?
C12 C13 H13 122.3 . . ?
C13 C14 C15 123.1(12) . . ?
C13 C14 N3 129.7(12) . . ?
C15 C14 N3 107.1(11) . . ?
C16 C15 C14 121.4(12) . . ?
C16 C15 N1 130.0(12) . . ?
C14 C15 N1 108.6(11) . . ?
C15 C16 C11 116.9(12) . . ?
C15 C16 H16 121.6 . . ?
C11 C16 H16 121.6 . . ?
N1 C17 N3 112.8(10) . . ?
N1 C17 C18 122.1(11) . . ?
N3 C17 C18 125.1(11) . . ?
N2 C18 C19 120.7(11) . . ?
N2 C18 C17 112.4(11) . . ?
C19 C18 C17 126.9(12) . . ?
C18 C19 C20 120.0(14) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 118.6(14) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C20 118.3(14) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
N2 C22 C21 123.9(15) . . ?
N2 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N3 C23 C24 114.3(11) . . ?
N3 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N3 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C30 118.9(11) . . ?
C25 C24 C23 125.5(12) . . ?
C30 C24 C23 115.4(11) . . ?
C24 C25 C26 117.7(11) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
N4 C26 C25 124.2(11) . . ?
N4 C26 N5 114.5(11) . . ?
C25 C26 N5 121.3(12) . . ?
N5 C27 C28 107.5(15) . . ?
N5 C27 H27 126.3 . . ?
C28 C27 H27 126.3 . . ?
C27 C28 C29 105.2(15) . . ?
C27 C28 H28 127.4 . . ?
C29 C28 H28 127.4 . . ?
N6 C29 C28 112.0(14) . . ?
N6 C29 H29 124.0 . . ?
C28 C29 H29 124.0 . . ?
C31 C30 C24 117.9(12) . . ?
C31 C30 H30 121.0 . . ?
C24 C30 H30 121.0 . . ?
N4 C31 C30 124.0(13) . . ?
N4 C31 N7 116.4(12) . . ?
C30 C31 N7 119.6(12) . . ?
C33 C32 N7 106.6(16) . . ?
C33 C32 H32 126.7 . . ?
N7 C32 H32 126.7 . . ?
C32 C33 C34 106.4(16) . . ?
C32 C33 H33 126.8 . . ?
C34 C33 H33 126.8 . . ?
N8 C34 C33 111.6(15) . . ?
N8 C34 H34 124.2 . . ?
C33 C34 H34 124.2 . . ?
F1 C35 F2 119(2) . . ?
F1 C35 F3 103.2(17) . . ?
F2 C35 F3 98.9(17) . . ?
F1 C35 C36 113.3(15) . . ?
F2 C35 C36 110.9(15) . . ?
F3 C35 C36 109.7(18) . . ?
O1 C36 C37 127.1(14) . . ?
O1 C36 C35 112.8(15) . . ?
C37 C36 C35 120.1(14) . . ?
C36 C37 C38 121.1(14) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
O2 C38 C37 128.9(14) . . ?
O2 C38 C39 114.2(14) . . ?
C37 C38 C39 116.8(14) . . ?
F4 C39 F6 108(2) . . ?
F4 C39 F5 99(2) . . ?
F6 C39 F5 107(3) . . ?
F4 C39 C38 117(2) . . ?
F6 C39 C38 114.1(18) . . ?
F5 C39 C38 109.7(18) . . ?
F9 C40 F7 114(2) . . ?
F9 C40 F8 102(2) . . ?
F7 C40 F8 102(2) . . ?
F9 C40 C41 119(2) . . ?
F7 C40 C41 113(2) . . ?
F8 C40 C41 104.5(19) . . ?
O3 C41 C42 131.1(17) . . ?
O3 C41 C40 111.9(15) . . ?
C42 C41 C40 116.9(17) . . ?
C41 C42 C43 118.8(18) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
O4 C43 C42 126.5(17) . . ?
O4 C43 C44 114.1(18) . . ?
C42 C43 C44 119.4(18) . . ?
F12 C44 F10 113(3) . . ?
F12 C44 F11 107(2) . . ?
F10 C44 F11 102(3) . . ?
F12 C44 C43 110(2) . . ?
F10 C44 C43 111(2) . . ?
F11 C44 C43 113(2) . . ?
F13 C45 F15 111(2) . . ?
F13 C45 F14 106(2) . . ?
F15 C45 F14 105.6(18) . . ?
F13 C45 C46 115.1(18) . . ?
F15 C45 C46 112(2) . . ?
F14 C45 C46 106(2) . . ?
O5 C46 C47 129(2) . . ?
O5 C46 C45 115.8(17) . . ?
C47 C46 C45 115(2) . . ?
C46 C47 C48 120(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
O6 C48 C47 126.5(19) . . ?
O6 C48 C49 115.2(19) . . ?
C47 C48 C49 118(2) . . ?
F18 C49 F16 112(2) . . ?
F18 C49 F17 101.2(18) . . ?
F16 C49 F17 101(2) . . ?
F18 C49 C48 114(2) . . ?
F16 C49 C48 117(2) . . ?
F17 C49 C48 110(2) . . ?
F20 C50 F19 109(3) . . ?
F20 C50 F21 101(3) . . ?
F19 C50 F21 106(2) . . ?
F20 C50 C51 111.7(18) . . ?
F19 C50 C51 114(2) . . ?
F21 C50 C51 114.3(19) . . ?
O7 C51 C52 129.3(17) . . ?
O7 C51 C50 112.2(16) . . ?
C52 C51 C50 118.5(17) . . ?
C53 C52 C51 120.0(17) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
O8 C53 C52 127.9(17) . . ?
O8 C53 C54 111.8(17) . . ?
C52 C53 C54 119.5(17) . . ?
F24 C54 F22 110(3) . . ?
F24 C54 F23 108(2) . . ?
F22 C54 F23 100(2) . . ?
F24 C54 C53 118.9(19) . . ?
F22 C54 C53 111(2) . . ?
F23 C54 C53 107(2) . . ?
F26 C55 F25 107(3) . . ?
F26 C55 F27 107.7(19) . . ?
F25 C55 F27 108.8(17) . . ?
F26 C55 C56 110.2(17) . . ?
F25 C55 C56 110.5(18) . . ?
F27 C55 C56 113(2) . . ?
O9 C56 C57 125.2(18) . . ?
O9 C56 C55 116(2) . . ?
C57 C56 C55 119.2(18) . . ?
C58 C57 C56 121.8(16) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
O10 C58 C57 126.4(19) . . ?
O10 C58 C59 112.1(18) . . ?
C57 C58 C59 121.5(17) . . ?
F29 C59 F30 116(2) . . ?
F29 C59 F28 101(3) . . ?
F30 C59 F28 103(3) . . ?
F29 C59 C58 114(2) . . ?
F30 C59 C58 114(2) . . ?
F28 C59 C58 109(2) . . ?
F32 C60 F33 105.4(17) . . ?
F32 C60 F31 106(2) . . ?
F33 C60 F31 100.8(19) . . ?
F32 C60 C61 113.5(19) . . ?
F33 C60 C61 117(2) . . ?
F31 C60 C61 112.9(16) . . ?
O11 C61 C62 128.0(16) . . ?
O11 C61 C60 115.6(19) . . ?
C62 C61 C60 116.3(19) . . ?
C61 C62 C63 120.4(18) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
O12 C63 C62 128.7(16) . . ?
O12 C63 C64 114.8(15) . . ?
C62 C63 C64 116.3(16) . . ?
F35 C64 F36 108.6(19) . . ?
F35 C64 F34 108.3(17) . . ?
F36 C64 F34 109(2) . . ?
F35 C64 C63 113.2(19) . . ?
F36 C64 C63 109.9(14) . . ?
F34 C64 C63 108.1(18) . . ?
Cl2 C65 Cl1 115(2) . . ?
Cl2 C65 H65A 108.6 . . ?
Cl1 C65 H65A 108.6 . . ?
Cl2 C65 H65B 108.6 . . ?
Cl1 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
Cl3 C66 Cl4 116.4(18) . . ?
Cl3 C66 H66A 108.2 . . ?
Cl4 C66 H66A 108.2 . . ?
Cl3 C66 H66B 108.2 . . ?
Cl4 C66 H66B 108.2 . . ?
H66A C66 H66B 107.3 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C67 121(2) . . ?
C69 C68 H68A 107.2 . . ?
C67 C68 H68A 107.2 . . ?
C69 C68 H68B 107.2 . . ?
C67 C68 H68B 107.2 . . ?
H68A C68 H68B 106.8 . . ?
C70 C69 C68 123(4) . . ?
C70 C69 H69A 106.6 . . ?
C68 C69 H69A 106.6 . . ?
C70 C69 H69B 106.6 . . ?
C68 C69 H69B 106.6 . . ?
H69A C69 H69B 106.6 . . ?
C69 C70 C71 123(4) . . ?
C69 C70 H70A 106.7 . . ?
C71 C70 H70A 106.7 . . ?
C69 C70 H70B 106.7 . . ?
C71 C70 H70B 106.7 . . ?
H70A C70 H70B 106.6 . . ?
C70 C71 C72 122(4) . . ?
C70 C71 H71A 106.8 . . ?
C72 C71 H71A 106.8 . . ?
C70 C71 H71B 106.8 . . ?
C72 C71 H71B 106.8 . . ?
H71A C71 H71B 106.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

_refine_diff_density_max         5.080
_refine_diff_density_min         -4.484
_refine_diff_density_rms         0.321



