#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:27:59 +0300 (Thu, 05 May 2022) $
#$Revision: 274968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566279
loop_
_publ_author_name
'Eliseeva, Svetlana V.'
'Nguyen, Tu N.'
'Kampf, Jeff W.'
'Trivedi, Evan R.'
'Pecoraro, Vincent L.'
'Petoud, Stéphane'
_publ_section_title
;
 Tuning the photophysical properties of lanthanide(iii)/zinc(ii)
 'encapsulated sandwich' metallacrowns emitting in the near-infrared
 range.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2919
_journal_page_last               2931
_journal_paper_doi               10.1039/d1sc06769a
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety
; 
 'C184 H120 N56 O32 Yb Zn16, C F3 O3 S, 9(O) [+ solvent] 
;
_chemical_formula_sum            'C187 H124.5 F9 N56 O47 S3 Yb Zn16'
_chemical_formula_weight         5394.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-10-15 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.0778(4)
_cell_length_b                   30.0778(4)
_cell_length_c                   26.9277(19)
_cell_measurement_reflns_used    143200
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      2.10
_cell_volume                     24360.8(18)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            386106
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.938
_exptl_absorpt_coefficient_mu    3.315
_exptl_absorpt_correction_T_max  0.8747
_exptl_absorpt_correction_T_min  0.4461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
    Higashi, T. (1995). Program for Absorption Correction. 
    Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10774
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.00019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         11168
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1719P)²+8.4070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9078
_reflns_number_total             11168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06769a2.cif
_cod_data_source_block           tn1183_sq
_cod_depositor_comments
'Adding full bibliography for 1566278--1566279.cif.'
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C187 H124.50 F9 N56 O47 S3 Yb Zn16'
_cod_database_code               1566279
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.777
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'
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 0.250000 0.250000 0.96747(2) 0.03347(17) Uani 1 4 d S T P . .
Zn1 Zn 0.22113(2) 0.36000(2) 0.90555(2) 0.0370(2) Uani 1 1 d . . . . .
Zn2 Zn 0.15093(2) 0.30686(2) 1.02841(2) 0.0398(2) Uani 1 1 d . . . . .
Zn3 Zn 0.11159(2) 0.38819(2) 0.92815(3) 0.0433(2) Uani 1 1 d . . . . .
Zn4 Zn 0.25041(2) 0.44673(2) 1.00605(3) 0.0449(2) Uani 1 1 d . . . . .
O1 O 0.18214(12) 0.24900(10) 1.00800(13) 0.0419(7) Uani 1 1 d . . . . .
O2 O 0.11094(11) 0.25902(12) 1.06171(13) 0.0438(7) Uani 1 1 d . . . . .
O3 O 0.20121(10) 0.29732(10) 0.92751(12) 0.0383(7) Uani 1 1 d . . . . .
O4 O 0.15966(11) 0.35533(10) 0.87276(12) 0.0407(7) Uani 1 1 d . . . . .
O5 O 0.21029(11) 0.40819(11) 0.95323(12) 0.0414(7) Uani 1 1 d . . . . .
O6 O 0.18850(12) 0.45793(12) 1.02998(13) 0.0485(8) Uani 1 1 d . . . . .
O7 O 0.10971(11) 0.33317(11) 0.97956(12) 0.0418(7) Uani 1 1 d . . . . .
O8 O 0.06069(12) 0.35195(12) 0.90236(13) 0.0486(8) Uani 1 1 d . . . . .
N1 N 0.21373(14) 0.33178(13) 1.03530(13) 0.0403(8) Uani 1 1 d . . . . .
N2 N 0.14569(15) 0.35937(15) 1.08859(17) 0.0485(10) Uani 1 1 d . . . . .
N3 N 0.15732(19) 0.42565(19) 1.16114(18) 0.0662(13) Uani 1 1 d . . . . .
N4 N 0.28260(13) 0.33327(12) 0.89871(13) 0.0374(8) Uani 1 1 d . . . . .
N5 N 0.25521(13) 0.39743(14) 0.83877(15) 0.0429(9) Uani 1 1 d . . . . .
N6 N 0.06313(15) 0.31547(15) 0.77189(16) 0.0514(10) Uani 1 1 d . . . . .
N7 N 0.16563(14) 0.41422(13) 0.96405(15) 0.0425(9) Uani 1 1 d . . . . .
N8 N 0.08002(15) 0.42912(14) 0.98816(19) 0.0502(10) Uani 1 1 d . . . . .
N9 N 0.05937(19) 0.47862(18) 1.0736(2) 0.0687(14) Uani 1 1 d . . . . .
N10 N 0.30580(14) 0.42628(13) 0.96920(14) 0.0415(9) Uani 1 1 d . . . . .
N11 N 0.25618(15) 0.49756(15) 0.94569(18) 0.0506(10) Uani 1 1 d . . . . .
N12 N -0.0439(2) 0.2713(2) 0.8571(2) 0.0806(17) Uani 1 1 d . . . . .
N13 N 0.09606(15) 0.44162(15) 0.87790(18) 0.0530(10) Uani 1 1 d . . . . .
N14 N 0.27545(16) 0.49795(16) 1.05443(17) 0.0546(11) Uani 1 1 d . . . . .
C1 C 0.13309(16) 0.22151(17) 1.06193(16) 0.0419(10) Uani 1 1 d . . . . .
C2 C 0.18429(19) 0.37998(17) 1.09485(17) 0.0470(11) Uani 1 1 d . . . . .
C3 C 0.1899(2) 0.4132(2) 1.13194(19) 0.0551(13) Uani 1 1 d . . . . .
H3 H 0.218208 0.426832 1.135659 0.066 Uiso 1 1 calc R U . . .
C4 C 0.1179(2) 0.4054(3) 1.1547(2) 0.0694(16) Uani 1 1 d . . . . .
C5 C 0.0809(3) 0.4182(3) 1.1842(3) 0.091(3) Uani 1 1 d . . . . .
H5 H 0.084573 0.440031 1.209370 0.109 Uiso 1 1 calc R U . . .
C6 C 0.0403(3) 0.3996(3) 1.1767(3) 0.102(3) Uani 1 1 d . . . . .
H6 H 0.015694 0.409292 1.195936 0.122 Uiso 1 1 calc R U . . .
C7 C 0.0341(3) 0.3660(3) 1.1406(3) 0.100(3) Uani 1 1 d . . . . .
H7 H 0.005667 0.352690 1.136220 0.120 Uiso 1 1 calc R U . . .
C8 C 0.0696(2) 0.3526(3) 1.1119(3) 0.079(2) Uani 1 1 d . . . . .
H8 H 0.065622 0.330120 1.087547 0.095 Uiso 1 1 calc R U . . .
C9 C 0.1113(2) 0.3719(2) 1.1183(2) 0.0586(13) Uani 1 1 d . . . . .
C10 C 0.14858(15) 0.31333(15) 0.87179(16) 0.0385(9) Uani 1 1 d . . . . .
C11 C 0.11383(15) 0.29749(16) 0.83668(17) 0.0404(10) Uani 1 1 d . . . . .
C12 C 0.09404(17) 0.32738(17) 0.80270(19) 0.0477(11) Uani 1 1 d . . . . .
H12 H 0.103783 0.357422 0.802446 0.057 Uiso 1 1 calc R U . . .
C13 C 0.05184(18) 0.27173(19) 0.77158(19) 0.0512(12) Uani 1 1 d . . . . .
C14 C 0.0198(2) 0.2564(2) 0.7377(2) 0.0689(18) Uani 1 1 d . . . . .
H14 H 0.006009 0.276656 0.715381 0.083 Uiso 1 1 calc R U . . .
C15 C 0.0086(3) 0.2126(3) 0.7368(3) 0.090(3) Uani 1 1 d . . . . .
H15 H -0.013553 0.202498 0.714361 0.108 Uiso 1 1 calc R U . . .
C16 C 0.1821(3) 0.4704(3) 0.7690(3) 0.087(2) Uani 1 1 d . . . . .
H16 H 0.151496 0.477833 0.766920 0.104 Uiso 1 1 calc R U . . .
C17 C 0.1958(2) 0.4398(2) 0.8031(2) 0.0653(16) Uani 1 1 d . . . . .
H17 H 0.175002 0.426509 0.825163 0.078 Uiso 1 1 calc R U . . .
C18 C 0.24092(18) 0.42804(18) 0.80519(19) 0.0476(11) Uani 1 1 d . . . . .
C19 C 0.15859(18) 0.43964(16) 1.00248(18) 0.0447(10) Uani 1 1 d . . . . .
C20 C 0.11160(18) 0.44691(18) 1.0166(2) 0.0505(12) Uani 1 1 d . . . . .
C21 C 0.1013(2) 0.4726(2) 1.0591(2) 0.0610(14) Uani 1 1 d . . . . .
H21 H 0.124701 0.485864 1.077570 0.073 Uiso 1 1 calc R U . . .
C22 C 0.0271(2) 0.4603(2) 1.0460(3) 0.0629(15) Uani 1 1 d . . . . .
C23 C -0.0180(2) 0.4662(2) 1.0591(3) 0.079(2) Uani 1 1 d . . . . .
H23 H -0.025335 0.482231 1.088413 0.095 Uiso 1 1 calc R U . . .
C24 C -0.0504(2) 0.4496(2) 1.0307(4) 0.085(2) Uani 1 1 d . . . . .
H24 H -0.080464 0.453961 1.040451 0.102 Uiso 1 1 calc R U . . .
C25 C -0.0415(2) 0.4256(2) 0.9866(3) 0.0751(19) Uani 1 1 d . . . . .
H25 H -0.065291 0.414744 0.966735 0.090 Uiso 1 1 calc R U . . .
C26 C 0.00175(19) 0.41823(19) 0.9727(3) 0.0614(15) Uani 1 1 d . . . . .
H26 H 0.008168 0.401469 0.943702 0.074 Uiso 1 1 calc R U . . .
C27 C 0.03680(19) 0.43567(18) 1.0019(2) 0.0580(14) Uani 1 1 d . . . . .
C28 C 0.05121(16) 0.31814(18) 0.92968(19) 0.0461(11) Uani 1 1 d . . . . .
C29 C 0.01356(17) 0.28939(19) 0.9159(2) 0.0511(12) Uani 1 1 d . . . . .
C30 C -0.0097(2) 0.2969(2) 0.8711(2) 0.0673(16) Uani 1 1 d . . . . .
H30 H -0.000922 0.320828 0.850251 0.081 Uiso 1 1 calc R U . . .
C31 C -0.0565(2) 0.2387(3) 0.8879(3) 0.079(2) Uani 1 1 d . . . . .
C32 C -0.0939(3) 0.2126(3) 0.8759(4) 0.101(3) Uani 1 1 d . . . . .
H32 H -0.108981 0.216710 0.845218 0.121 Uiso 1 1 calc R U . . .
C33 C 0.1805(3) 0.6084(3) 0.9099(4) 0.106(3) Uani 1 1 d . . . . .
H33 H 0.163447 0.634097 0.902543 0.127 Uiso 1 1 calc R U . . .
C34 C 0.1732(3) 0.5865(2) 0.9533(3) 0.081(2) Uani 1 1 d . . . . .
H34 H 0.151014 0.596909 0.975532 0.097 Uiso 1 1 calc R U . . .
C35 C 0.1979(2) 0.5489(2) 0.9654(3) 0.0660(16) Uani 1 1 d . . . . .
H35 H 0.192033 0.533483 0.995551 0.079 Uiso 1 1 calc R U . . .
C36 C 0.2310(2) 0.5338(2) 0.9337(2) 0.0607(14) Uani 1 1 d . . . . .
C37 C 0.1178(2) 0.48027(19) 0.8810(3) 0.0618(14) Uani 1 1 d . . . . .
H37 H 0.141792 0.482872 0.903784 0.074 Uiso 1 1 calc R U . . .
C38 C 0.1066(2) 0.5169(2) 0.8518(3) 0.0749(19) Uani 1 1 d . . . . .
H38 H 0.122462 0.544057 0.854780 0.090 Uiso 1 1 calc R U . . .
C39 C 0.0720(3) 0.5127(3) 0.8187(3) 0.079(2) Uani 1 1 d . . . . .
H39 H 0.063705 0.537090 0.798335 0.095 Uiso 1 1 calc R U . . .
C40 C 0.0499(2) 0.4736(3) 0.8152(3) 0.0738(18) Uani 1 1 d . . . . .
H40 H 0.026033 0.470369 0.792266 0.089 Uiso 1 1 calc R U . . .
C41 C 0.0622(2) 0.4383(2) 0.8452(3) 0.0656(17) Uani 1 1 d . . . . .
H41 H 0.046407 0.411013 0.842738 0.079 Uiso 1 1 calc R U . . .
C42 C 0.3124(2) 0.5201(2) 1.0436(3) 0.0751(19) Uani 1 1 d . . . . .
H42 H 0.330629 0.508579 1.017809 0.090 Uiso 1 1 calc R U . . .
C43 C 0.3262(3) 0.5585(3) 1.0668(3) 0.095(3) Uani 1 1 d . . . . .
H43 H 0.352970 0.572886 1.057292 0.113 Uiso 1 1 calc R U . . .
C44 C 0.2998(3) 0.5755(3) 1.1045(3) 0.092(2) Uani 1 1 d . . . . .
H44 H 0.308401 0.601707 1.121693 0.110 Uiso 1 1 calc R U . . .
C45 C 0.2607(3) 0.5537(2) 1.1166(3) 0.0758(18) Uani 1 1 d . . . . .
H45 H 0.241999 0.564681 1.142263 0.091 Uiso 1 1 calc R U . . .
C46 C 0.2493(2) 0.5158(2) 1.0907(2) 0.0626(15) Uani 1 1 d . . . . .
H46 H 0.222084 0.501475 1.098544 0.075 Uiso 1 1 calc R U . . .
O99 O 0.1256(2) 0.5072(2) 1.2389(3) 0.0453(15) Uani 0.5 1 d . U P A 1
O98 O -0.0568(4) 0.4777(4) 0.8280(4) 0.092(4) Uani 0.5 1 d . U P B 2
O97 O -0.0423(3) 0.3900(3) 0.8290(4) 0.080(3) Uani 0.5 1 d . U P C 1
O96 O 0.1587(7) 0.5386(7) 1.1465(8) 0.085(6) Uani 0.25 1 d . U P D 1
O95 O -0.0970(11) 0.2782(12) 0.7659(12) 0.159(16) Uani 0.25 1 d . U P E 1
O94 O 0.1572(6) 0.6332(8) 1.0841(8) 0.086(6) Uani 0.25 1 d . U P F 1
S1 S 0.3926(3) 0.6392(4) 0.2702(4) 0.0333(17) Uani 0.25 1 d . . P G -1
O20 O 0.4368(6) 0.6321(8) 0.2621(8) 0.045(4) Uani 0.25 1 d . . P G -1
O21 O 0.3876(9) 0.6839(6) 0.2513(10) 0.072(6) Uani 0.25 1 d . . P G -1
O22 O 0.3709(6) 0.6312(9) 0.3155(6) 0.065(5) Uani 0.25 1 d . . P G -1
C47 C 0.3622(18) 0.603(2) 0.224(2) 0.047(4) Uani 0.25 1 d . . P G -1
F1 F 0.3787(8) 0.5624(8) 0.2269(11) 0.072(5) Uani 0.25 1 d . . P G -1
F2 F 0.3168(5) 0.6140(9) 0.2236(7) 0.076(5) Uani 0.25 1 d . . P G -1
F3 F 0.3779(6) 0.6079(8) 0.1777(6) 0.080(5) Uani 0.25 1 d . . P G -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Yb1 O3 124.48(17) 3 4 ?
O3 Yb1 O3 77.47(7) 3 2 ?
O3 Yb1 O3 77.47(7) 4 2 ?
O3 Yb1 O3 77.47(7) 3 . ?
O3 Yb1 O3 77.47(7) 4 . ?
O3 Yb1 O3 124.49(17) 2 . ?
O3 Yb1 O1 140.45(10) 3 2 ?
O3 Yb1 O1 70.62(11) 4 2 ?
O3 Yb1 O1 70.58(12) 2 2 ?
O3 Yb1 O1 140.51(10) . 2 ?
O3 Yb1 O1 140.51(10) 3 4 ?
O3 Yb1 O1 70.58(12) 4 4 ?
O3 Yb1 O1 140.45(10) 2 4 ?
O3 Yb1 O1 70.62(11) . 4 ?
O1 Yb1 O1 77.15(8) 2 4 ?
O3 Yb1 O1 70.58(12) 3 3 ?
O3 Yb1 O1 140.51(10) 4 3 ?
O3 Yb1 O1 70.62(11) 2 3 ?
O3 Yb1 O1 140.45(10) . 3 ?
O1 Yb1 O1 77.15(8) 2 3 ?
O1 Yb1 O1 123.73(19) 4 3 ?
O3 Yb1 O1 70.61(11) 3 . ?
O3 Yb1 O1 140.45(10) 4 . ?
O3 Yb1 O1 140.51(10) 2 . ?
O3 Yb1 O1 70.58(12) . . ?
O1 Yb1 O1 123.73(19) 2 . ?
O1 Yb1 O1 77.16(8) 4 . ?
O1 Yb1 O1 77.15(8) 3 . ?
O5 Zn1 N4 120.28(14) . . ?
O5 Zn1 O4 100.49(13) . . ?
N4 Zn1 O4 139.10(14) . . ?
O5 Zn1 O3 116.00(14) . . ?
N4 Zn1 O3 85.89(14) . . ?
O4 Zn1 O3 78.43(12) . . ?
O5 Zn1 N5 102.63(15) . . ?
N4 Zn1 N5 73.93(14) . . ?
O4 Zn1 N5 95.52(14) . . ?
O3 Zn1 N5 141.36(14) . . ?
O7 Zn2 N1 119.67(15) . . ?
O7 Zn2 O1 116.67(14) . . ?
N1 Zn2 O1 84.98(15) . . ?
O7 Zn2 O2 101.62(14) . . ?
N1 Zn2 O2 138.65(15) . . ?
O1 Zn2 O2 78.06(13) . . ?
O7 Zn2 N2 98.83(16) . . ?
N1 Zn2 N2 75.15(15) . . ?
O1 Zn2 N2 144.44(17) . . ?
O2 Zn2 N2 97.68(15) . . ?
O8 Zn3 N7 168.12(16) . . ?
O8 Zn3 N13 91.30(17) . . ?
N7 Zn3 N13 100.58(18) . . ?
O8 Zn3 O7 77.60(13) . . ?
N7 Zn3 O7 90.63(14) . . ?
N13 Zn3 O7 165.97(15) . . ?
O8 Zn3 N8 103.00(16) . . ?
N7 Zn3 N8 77.64(17) . . ?
N13 Zn3 N8 87.20(18) . . ?
O7 Zn3 N8 87.00(15) . . ?
O8 Zn3 O4 91.25(13) . . ?
N7 Zn3 O4 88.36(14) . . ?
N13 Zn3 O4 92.84(15) . . ?
O7 Zn3 O4 95.91(12) . . ?
N8 Zn3 O4 165.75(15) . . ?
O6 Zn4 N10 166.17(15) . . ?
O6 Zn4 N14 90.58(17) . . ?
N10 Zn4 N14 103.00(18) . . ?
O6 Zn4 O5 77.63(13) . . ?
N10 Zn4 O5 88.54(14) . . ?
N14 Zn4 O5 164.05(16) . . ?
O6 Zn4 N11 101.02(16) . . ?
N10 Zn4 N11 77.80(17) . . ?
N14 Zn4 N11 85.61(18) . . ?
O5 Zn4 N11 86.15(15) . . ?
O6 Zn4 O2 91.25(14) . 4 ?
N10 Zn4 O2 89.87(15) . 4 ?
N14 Zn4 O2 96.07(16) . 4 ?
O5 Zn4 O2 94.91(12) . 4 ?
N11 Zn4 O2 167.61(15) . 4 ?
N1 O1 Zn2 112.1(3) 3 . ?
N1 O1 Yb1 122.5(3) 3 . ?
Zn2 O1 Yb1 121.23(14) . . ?
C1 O2 Zn2 107.7(3) . . ?
C1 O2 Zn4 106.8(3) . 3 ?
Zn2 O2 Zn4 103.45(15) . 3 ?
N4 O3 Zn1 110.7(2) 3 . ?
N4 O3 Yb1 123.1(2) 3 . ?
Zn1 O3 Yb1 120.77(13) . . ?
C10 O4 Zn1 107.7(3) . . ?
C10 O4 Zn3 105.5(3) . . ?
Zn1 O4 Zn3 104.93(14) . . ?
N7 O5 Zn1 113.3(3) . . ?
N7 O5 Zn4 109.1(2) . . ?
Zn1 O5 Zn4 136.20(17) . . ?
C19 O6 Zn4 113.2(3) . . ?
N10 O7 Zn2 112.7(3) 3 . ?
N10 O7 Zn3 110.2(3) 3 . ?
Zn2 O7 Zn3 135.94(17) . . ?
C28 O8 Zn3 113.6(3) . . ?
C1 N1 O1 114.2(4) 4 4 ?
C1 N1 Zn2 121.1(3) 4 . ?
O1 N1 Zn2 124.1(3) 4 . ?
C2 N2 C9 117.4(5) . . ?
C2 N2 Zn2 110.8(3) . . ?
C9 N2 Zn2 131.7(4) . . ?
C3 N3 C4 116.9(5) . . ?
C10 N4 O3 113.9(4) 4 4 ?
C10 N4 Zn1 122.3(3) 4 . ?
O3 N4 Zn1 123.0(3) 4 . ?
C11 N5 C18 116.8(4) 4 . ?
C11 N5 Zn1 109.3(3) 4 . ?
C18 N5 Zn1 133.9(3) . . ?
C12 N6 C13 116.8(4) . . ?
C19 N7 O5 113.6(4) . . ?
C19 N7 Zn3 118.0(4) . . ?
O5 N7 Zn3 128.3(3) . . ?
C20 N8 C27 117.7(5) . . ?
C20 N8 Zn3 109.4(3) . . ?
C27 N8 Zn3 132.6(4) . . ?
C21 N9 C22 117.8(5) . . ?
C28 N10 O7 113.4(4) 4 4 ?
C28 N10 Zn4 118.1(3) 4 . ?
O7 N10 Zn4 128.6(3) 4 . ?
C29 N11 C36 118.4(5) 4 . ?
C29 N11 Zn4 109.0(3) 4 . ?
C36 N11 Zn4 132.4(4) . . ?
C30 N12 C31 117.8(6) . . ?
C37 N13 C41 118.3(5) . . ?
C37 N13 Zn3 120.3(4) . . ?
C41 N13 Zn3 121.2(4) . . ?
C42 N14 C46 116.2(5) . . ?
C42 N14 Zn4 121.2(4) . . ?
C46 N14 Zn4 120.9(4) . . ?
N1 C1 O2 124.5(4) 3 . ?
N1 C1 C2 114.2(4) 3 3 ?
O2 C1 C2 121.2(4) . 3 ?
N2 C2 C3 121.4(5) . . ?
N2 C2 C1 117.5(4) . 4 ?
C3 C2 C1 121.1(5) . 4 ?
N3 C3 C2 122.2(6) . . ?
N3 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
N3 C4 C9 122.2(5) . . ?
N3 C4 C5 119.8(6) . . ?
C9 C4 C5 118.0(7) . . ?
C6 C5 C4 120.6(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.1(7) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 119.3(8) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.5(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N2 C9 C8 119.7(6) . . ?
N2 C9 C4 119.8(6) . . ?
C8 C9 C4 120.5(6) . . ?
N4 C10 O4 124.8(4) 3 . ?
N4 C10 C11 115.0(4) 3 . ?
O4 C10 C11 120.1(4) . . ?
N5 C11 C12 122.2(4) 3 . ?
N5 C11 C10 117.6(4) 3 . ?
C12 C11 C10 120.2(4) . . ?
N6 C12 C11 122.7(5) . . ?
N6 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N6 C13 C14 119.5(5) . . ?
N6 C13 C18 121.2(5) . 3 ?
C14 C13 C18 119.3(5) . 3 ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.6(6) . 3 ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 3 . ?
C17 C16 C15 121.3(6) . 4 ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 4 . ?
C16 C17 C18 119.2(6) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N5 C18 C17 120.1(5) . . ?
N5 C18 C13 120.2(5) . 4 ?
C17 C18 C13 119.7(5) . 4 ?
O6 C19 N7 126.4(5) . . ?
O6 C19 C20 117.1(4) . . ?
N7 C19 C20 116.5(5) . . ?
N8 C20 C21 121.9(5) . . ?
N8 C20 C19 118.3(5) . . ?
C21 C20 C19 119.8(5) . . ?
N9 C21 C20 121.2(6) . . ?
N9 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N9 C22 C23 120.3(6) . . ?
N9 C22 C27 121.6(6) . . ?
C23 C22 C27 118.0(7) . . ?
C24 C23 C22 120.7(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 122.2(6) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 119.3(7) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 119.7(6) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
N8 C27 C26 120.4(5) . . ?
N8 C27 C22 119.6(6) . . ?
C26 C27 C22 120.0(5) . . ?
O8 C28 N10 124.9(5) . 3 ?
O8 C28 C29 119.4(4) . . ?
N10 C28 C29 115.7(5) 3 . ?
N11 C29 C30 120.8(5) 3 . ?
N11 C29 C28 119.0(5) 3 . ?
C30 C29 C28 120.2(5) . . ?
N12 C30 C29 121.9(6) . . ?
N12 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
N12 C31 C32 119.4(7) . . ?
N12 C31 C36 121.1(6) . 3 ?
C32 C31 C36 119.4(8) . 3 ?
C33 C32 C31 118.7(8) 3 . ?
C33 C32 H32 120.6 3 . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 121.6(7) . 4 ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 4 . ?
C33 C34 C35 120.6(8) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.2(7) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
N11 C36 C35 120.8(6) . . ?
N11 C36 C31 119.8(6) . 4 ?
C35 C36 C31 119.4(6) . 4 ?
N13 C37 C38 122.2(6) . . ?
N13 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C39 C38 C37 118.4(7) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 119.8(6) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 119.5(7) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
N13 C41 C40 121.7(7) . . ?
N13 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
N14 C42 C43 124.9(7) . . ?
N14 C42 H42 117.5 . . ?
C43 C42 H42 117.5 . . ?
C42 C43 C44 118.0(7) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C43 C44 C45 118.9(7) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 118.8(7) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
N14 C46 C45 123.0(6) . . ?
N14 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
O20 S1 O22 124.5(14) . . ?
O20 S1 O21 101.1(16) . . ?
O22 S1 O21 114.5(17) . . ?
O20 S1 C47 106(2) . . ?
O22 S1 C47 104.4(17) . . ?
O21 S1 C47 105(2) . . ?
F1 C47 F3 92(4) . . ?
F1 C47 F2 126(4) . . ?
F3 C47 F2 108(4) . . ?
F1 C47 S1 108(4) . . ?
F3 C47 S1 112(3) . . ?
F2 C47 S1 110(4) . . ?
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 O3 2.310(3) 3 ?
Yb1 O3 2.310(3) 4 ?
Yb1 O3 2.310(3) 2 ?
Yb1 O3 2.310(3) . ?
Yb1 O1 2.315(3) 2 ?
Yb1 O1 2.315(3) 4 ?
Yb1 O1 2.315(3) 3 ?
Yb1 O1 2.315(3) . ?
Zn1 O5 1.964(3) . ?
Zn1 N4 2.025(4) . ?
Zn1 O4 2.054(3) . ?
Zn1 O3 2.065(3) . ?
Zn1 N5 2.356(4) . ?
Zn2 O7 1.973(3) . ?
Zn2 N1 2.041(4) . ?
Zn2 O1 2.052(3) . ?
Zn2 O2 2.079(4) . ?
Zn2 N2 2.268(4) . ?
Zn3 O8 2.003(4) . ?
Zn3 N7 2.047(4) . ?
Zn3 N13 2.152(4) . ?
Zn3 O7 2.159(3) . ?
Zn3 N8 2.243(5) . ?
Zn3 O4 2.300(3) . ?
Zn4 O6 1.999(4) . ?
Zn4 N10 2.034(4) . ?
Zn4 N14 2.154(4) . ?
Zn4 O5 2.196(3) . ?
Zn4 N11 2.238(5) . ?
Zn4 O2 2.307(4) 4 ?
O1 N1 1.357(5) 3 ?
O2 C1 1.310(6) . ?
O3 N4 1.368(5) 3 ?
O4 C10 1.307(6) . ?
O5 N7 1.386(5) . ?
O6 C19 1.289(6) . ?
O7 N10 1.388(5) 3 ?
O8 C28 1.287(7) . ?
N1 C1 1.298(6) 4 ?
N2 C2 1.327(7) . ?
N2 C9 1.363(7) . ?
N3 C3 1.311(8) . ?
N3 C4 1.345(9) . ?
N4 C10 1.295(6) 4 ?
N5 C11 1.317(6) 4 ?
N5 C18 1.360(7) . ?
N6 C12 1.297(7) . ?
N6 C13 1.358(7) . ?
N7 C19 1.304(6) . ?
N8 C20 1.332(7) . ?
N8 C27 1.366(7) . ?
N9 C21 1.333(8) . ?
N9 C22 1.341(9) . ?
N10 C28 1.315(7) 4 ?
N11 C29 1.324(8) 4 ?
N11 C36 1.365(8) . ?
N12 C30 1.337(9) . ?
N12 C31 1.339(10) . ?
N13 C37 1.337(8) . ?
N13 C41 1.350(8) . ?
N14 C42 1.327(8) . ?
N14 C46 1.364(8) . ?
C1 C2 1.481(7) 3 ?
C2 C3 1.423(7) . ?
C3 H3 0.9500 . ?
C4 C9 1.419(9) . ?
C4 C5 1.419(10) . ?
C5 C6 1.359(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(10) . ?
C8 H8 0.9500 . ?
C10 C11 1.488(6) . ?
C11 C12 1.414(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(8) . ?
C13 C18 1.430(8) 3 ?
C14 C15 1.360(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(11) 3 ?
C15 H15 0.9500 . ?
C16 C17 1.365(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(8) . ?
C17 H17 0.9500 . ?
C19 C20 1.480(8) . ?
C20 C21 1.415(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.412(9) . ?
C22 C27 1.431(9) . ?
C23 C24 1.338(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.415(9) . ?
C26 H26 0.9500 . ?
C28 C29 1.472(8) . ?
C29 C30 1.414(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.409(10) . ?
C31 C36 1.427(10) 3 ?
C32 C33 1.401(14) 3 ?
C32 H32 0.9500 . ?
C33 C34 1.358(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(10) . ?
C35 H35 0.9500 . ?
C37 C38 1.393(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.355(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(9) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.379(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
S1 O20 1.36(2) . ?
S1 O22 1.405(17) . ?
S1 O21 1.45(2) . ?
S1 C47 1.89(4) . ?
C47 F1 1.32(6) . ?
C47 F3 1.34(6) . ?
C47 F2 1.41(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O5 N7 C19 167.1(3) . . . . ?
Zn4 O5 N7 C19 -1.5(5) . . . . ?
Zn1 O5 N7 Zn3 -12.3(4) . . . . ?
Zn4 O5 N7 Zn3 179.1(2) . . . . ?
Zn2 O2 C1 N1 -15.5(6) . . . 3 ?
Zn4 O2 C1 N1 95.1(5) 3 . . 3 ?
Zn2 O2 C1 C2 162.6(4) . . . 3 ?
Zn4 O2 C1 C2 -86.8(4) 3 . . 3 ?
C9 N2 C2 C3 1.4(8) . . . . ?
Zn2 N2 C2 C3 -177.5(4) . . . . ?
C9 N2 C2 C1 -178.9(5) . . . 4 ?
Zn2 N2 C2 C1 2.1(6) . . . 4 ?
C4 N3 C3 C2 0.2(9) . . . . ?
N2 C2 C3 N3 -1.1(9) . . . . ?
C1 C2 C3 N3 179.3(5) 4 . . . ?
C3 N3 C4 C9 0.3(10) . . . . ?
C3 N3 C4 C5 -178.2(8) . . . . ?
N3 C4 C5 C6 177.0(9) . . . . ?
C9 C4 C5 C6 -1.6(14) . . . . ?
C4 C5 C6 C7 2.2(16) . . . . ?
C5 C6 C7 C8 -1.5(16) . . . . ?
C6 C7 C8 C9 0.2(15) . . . . ?
C2 N2 C9 C8 177.4(7) . . . . ?
Zn2 N2 C9 C8 -3.9(10) . . . . ?
C2 N2 C9 C4 -0.9(9) . . . . ?
Zn2 N2 C9 C4 177.8(5) . . . . ?
C7 C8 C9 N2 -178.0(8) . . . . ?
C7 C8 C9 C4 0.4(13) . . . . ?
N3 C4 C9 N2 0.1(11) . . . . ?
C5 C4 C9 N2 178.6(7) . . . . ?
N3 C4 C9 C8 -178.2(7) . . . . ?
C5 C4 C9 C8 0.3(12) . . . . ?
Zn1 O4 C10 N4 17.7(5) . . . 3 ?
Zn3 O4 C10 N4 -94.0(5) . . . 3 ?
Zn1 O4 C10 C11 -160.1(3) . . . . ?
Zn3 O4 C10 C11 88.2(4) . . . . ?
N4 C10 C11 N5 4.9(6) 3 . . 3 ?
O4 C10 C11 N5 -177.1(4) . . . 3 ?
N4 C10 C11 C12 -175.2(4) 3 . . . ?
O4 C10 C11 C12 2.8(7) . . . . ?
C13 N6 C12 C11 -3.5(8) . . . . ?
N5 C11 C12 N6 1.0(8) 3 . . . ?
C10 C11 C12 N6 -178.9(5) . . . . ?
C12 N6 C13 C14 -177.5(6) . . . . ?
C12 N6 C13 C18 2.5(8) . . . 3 ?
N6 C13 C14 C15 179.4(7) . . . . ?
C18 C13 C14 C15 -0.6(11) 3 . . . ?
C13 C14 C15 C16 -1.4(14) . . . 3 ?
C15 C16 C17 C18 -1.7(13) 4 . . . ?
C11 N5 C18 C17 176.2(5) 4 . . . ?
Zn1 N5 C18 C17 -7.1(9) . . . . ?
C11 N5 C18 C13 -3.3(8) 4 . . 4 ?
Zn1 N5 C18 C13 173.4(4) . . . 4 ?
C16 C17 C18 N5 -179.8(7) . . . . ?
C16 C17 C18 C13 -0.3(10) . . . 4 ?
Zn4 O6 C19 N7 3.4(6) . . . . ?
Zn4 O6 C19 C20 -178.7(4) . . . . ?
O5 N7 C19 O6 -1.1(7) . . . . ?
Zn3 N7 C19 O6 178.4(4) . . . . ?
O5 N7 C19 C20 -179.1(4) . . . . ?
Zn3 N7 C19 C20 0.4(6) . . . . ?
C27 N8 C20 C21 -1.4(8) . . . . ?
Zn3 N8 C20 C21 -176.7(5) . . . . ?
C27 N8 C20 C19 179.3(5) . . . . ?
Zn3 N8 C20 C19 4.0(6) . . . . ?
O6 C19 C20 N8 178.6(5) . . . . ?
N7 C19 C20 N8 -3.2(7) . . . . ?
O6 C19 C20 C21 -0.7(8) . . . . ?
N7 C19 C20 C21 177.5(5) . . . . ?
C22 N9 C21 C20 -1.5(10) . . . . ?
N8 C20 C21 N9 2.8(10) . . . . ?
C19 C20 C21 N9 -177.9(6) . . . . ?
C21 N9 C22 C23 -178.9(6) . . . . ?
C21 N9 C22 C27 -0.9(10) . . . . ?
N9 C22 C23 C24 177.4(7) . . . . ?
C27 C22 C23 C24 -0.6(11) . . . . ?
C22 C23 C24 C25 -0.2(12) . . . . ?
C23 C24 C25 C26 1.5(12) . . . . ?
C24 C25 C26 C27 -1.8(10) . . . . ?
C20 N8 C27 C26 179.0(5) . . . . ?
Zn3 N8 C27 C26 -7.0(9) . . . . ?
C20 N8 C27 C22 -1.0(8) . . . . ?
Zn3 N8 C27 C22 173.0(4) . . . . ?
C25 C26 C27 N8 -179.0(6) . . . . ?
C25 C26 C27 C22 0.9(9) . . . . ?
N9 C22 C27 N8 2.3(10) . . . . ?
C23 C22 C27 N8 -179.7(6) . . . . ?
N9 C22 C27 C26 -177.7(6) . . . . ?
C23 C22 C27 C26 0.3(9) . . . . ?
Zn3 O8 C28 N10 -4.2(6) . . . 3 ?
Zn3 O8 C28 C29 178.1(4) . . . . ?
O8 C28 C29 N11 -176.2(5) . . . 3 ?
N10 C28 C29 N11 5.9(7) 3 . . 3 ?
O8 C28 C29 C30 4.8(8) . . . . ?
N10 C28 C29 C30 -173.1(5) 3 . . . ?
C31 N12 C30 C29 2.2(12) . . . . ?
N11 C29 C30 N12 0.5(10) 3 . . . ?
C28 C29 C30 N12 179.5(6) . . . . ?
C30 N12 C31 C32 176.5(8) . . . . ?
C30 N12 C31 C36 -1.4(13) . . . 3 ?
N12 C31 C32 C33 -176.2(9) . . . 3 ?
C36 C31 C32 C33 1.7(15) 3 . . 3 ?
C32 C33 C34 C35 0.5(15) 4 . . . ?
C33 C34 C35 C36 1.3(12) . . . . ?
C29 N11 C36 C35 -175.3(6) 4 . . . ?
Zn4 N11 C36 C35 9.9(9) . . . . ?
C29 N11 C36 C31 4.8(9) 4 . . 4 ?
Zn4 N11 C36 C31 -170.1(5) . . . 4 ?
C34 C35 C36 N11 178.5(6) . . . . ?
C34 C35 C36 C31 -1.6(11) . . . 4 ?
C41 N13 C37 C38 0.2(9) . . . . ?
Zn3 N13 C37 C38 -175.0(5) . . . . ?
N13 C37 C38 C39 -0.4(10) . . . . ?
C37 C38 C39 C40 0.1(10) . . . . ?
C38 C39 C40 C41 0.3(11) . . . . ?
C37 N13 C41 C40 0.2(9) . . . . ?
Zn3 N13 C41 C40 175.3(5) . . . . ?
C39 C40 C41 N13 -0.4(11) . . . . ?
C46 N14 C42 C43 1.5(12) . . . . ?
Zn4 N14 C42 C43 167.0(7) . . . . ?
N14 C42 C43 C44 0.1(15) . . . . ?
C42 C43 C44 C45 -0.9(15) . . . . ?
C43 C44 C45 C46 0.0(14) . . . . ?
C42 N14 C46 C45 -2.5(10) . . . . ?
Zn4 N14 C46 C45 -168.0(6) . . . . ?
C44 C45 C46 N14 1.8(12) . . . . ?
O20 S1 C47 F1 50(4) . . . . ?
O22 S1 C47 F1 -83(4) . . . . ?
O21 S1 C47 F1 156(3) . . . . ?
O20 S1 C47 F3 -50(5) . . . . ?
O22 S1 C47 F3 178(3) . . . . ?
O21 S1 C47 F3 57(5) . . . . ?
O20 S1 C47 F2 -170(3) . . . . ?
O22 S1 C47 F2 57(4) . . . . ?
O21 S1 C47 F2 -63(4) . . . . ?
