# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 1055953'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        YbZn4-py
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 N16 O12 Yb Zn4, 3(C F3 O3 S)'
_chemical_formula_sum            'C75 H72 F9 N16 O21 S3 Yb Zn4'
_chemical_formula_weight         2235.18

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'
Zn Zn 0.2839 1.4301 '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      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

_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'
'-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'

_cell_length_a                   23.3111(7)
_cell_length_b                   23.3111(7)
_cell_length_c                   19.8660(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10795.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             4484
_exptl_transmission_factor_min   0.797
_exptl_transmission_factor_max   0.836
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    1.871
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29470
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.212
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6115
_reflns_number_gt                4733
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0776P)²+31.2046P]
 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         6115
_refine_ls_number_parameters     312
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.043
_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 0.2500 0.2500 0.58604(2) 0.01997(12) Uani 1 4 d S T P . .
Zn1 Zn 0.37576(2) 0.32524(2) 0.67419(3) 0.02588(15) Uani 1 1 d . . . . .
O1 O 0.24818(13) 0.33546(13) 0.64216(17) 0.0277(7) Uani 1 1 d . . . . .
O2 O 0.23414(14) 0.42370(14) 0.72315(18) 0.0341(8) Uani 1 1 d . . . . .
O3 O 0.30706(14) 0.31103(14) 0.51666(18) 0.0354(8) Uani 1 1 d . . . . .
N1 N 0.29662(16) 0.36150(16) 0.66974(19) 0.0260(8) Uani 1 1 d . . . . .
N2 N 0.38412(16) 0.39837(16) 0.7424(2) 0.0304(8) Uani 1 1 d . . . . .
N3 N 0.42851(17) 0.35474(17) 0.5986(2) 0.0306(8) Uani 1 1 d . . . . .
N4 N 0.3071(2) 0.38310(19) 0.4404(2) 0.0438(11) Uani 1 1 d . . . . .
C1 C 0.28461(19) 0.40388(19) 0.7102(2) 0.0287(9) Uani 1 1 d . . . . .
C2 C 0.3362(2) 0.42976(19) 0.7433(2) 0.0298(10) Uani 1 1 d . . . . .
C3 C 0.3331(2) 0.4842(2) 0.7746(3) 0.0418(12) Uani 1 1 d . . . . .
H3 H 0.2984 0.5054 0.7742 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3813(3) 0.5057(2) 0.8055(3) 0.0475(14) Uani 1 1 d . . . . .
H4 H 0.3803 0.5425 0.8261 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4325(2) 0.4731(2) 0.8065(2) 0.0386(12) Uani 1 1 d . . . . .
C6 C 0.4835(3) 0.4915(3) 0.8401(3) 0.0502(16) Uani 1 1 d . . . . .
H6 H 0.4848 0.5282 0.8607 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5301(3) 0.4569(3) 0.8427(3) 0.0551(17) Uani 1 1 d . . . . .
H7 H 0.5634 0.4694 0.8659 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5298(2) 0.4019(3) 0.8111(3) 0.0490(14) Uani 1 1 d . . . . .
H8 H 0.5629 0.3782 0.8136 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4820(2) 0.3829(2) 0.7771(3) 0.0381(12) Uani 1 1 d . . . . .
H9 H 0.4822 0.3466 0.7553 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4321(2) 0.4183(2) 0.7750(2) 0.0345(11) Uani 1 1 d . . . . .
C11 C 0.4178(2) 0.4043(2) 0.5669(3) 0.0374(11) Uani 1 1 d . . . . .
H11 H 0.3858 0.4266 0.5808 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4520(3) 0.4243(3) 0.5142(3) 0.0513(15) Uani 1 1 d . . . . .
H12 H 0.4433 0.4595 0.4925 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4983(3) 0.3923(3) 0.4941(3) 0.0565(16) Uani 1 1 d . . . . .
H13 H 0.5220 0.4052 0.4582 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5102(3) 0.3414(3) 0.5266(3) 0.0574(17) Uani 1 1 d . . . . .
H14 H 0.5423 0.3188 0.5138 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4740(2) 0.3237(2) 0.5790(3) 0.0428(13) Uani 1 1 d . . . . .
H15 H 0.4820 0.2885 0.6013 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2945(2) 0.3607(2) 0.4997(3) 0.0343(10) Uani 1 1 d . . . . .
H16 H 0.2747 0.3840 0.5312 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2941(4) 0.4429(3) 0.4234(4) 0.068(2) Uani 1 1 d . . . . .
H17A H 0.2789 0.4625 0.4632 0.102 Uiso 1 1 calc R U . . .
H17B H 0.2656 0.4439 0.3873 0.102 Uiso 1 1 calc R U . . .
H17C H 0.3293 0.4621 0.4085 0.102 Uiso 1 1 calc R U . . .
C18 C 0.3369(4) 0.3492(3) 0.3903(4) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.3258 0.3088 0.3950 0.108 Uiso 1 1 calc R U . . .
H18B H 0.3784 0.3529 0.3969 0.108 Uiso 1 1 calc R U . . .
H18C H 0.3267 0.3628 0.3453 0.108 Uiso 1 1 calc R U . . .
C19 C 0.3245(6) 0.5964(5) 0.5052(8) 0.114(5) Uani 0.75 1 d D U P . .
F1 F 0.3395(5) 0.6496(4) 0.5026(7) 0.217(7) Uani 0.75 1 d D . P . .
F2 F 0.3646(5) 0.5701(5) 0.4676(7) 0.187(5) Uani 0.75 1 d D U P . .
F3 F 0.2793(4) 0.5861(4) 0.4669(5) 0.142(3) Uani 0.75 1 d D U P . .
S1 S 0.32998(12) 0.56107(13) 0.58430(19) 0.0851(9) Uani 0.75 1 d . . P . .
O4 O 0.3129(4) 0.5054(4) 0.5765(5) 0.100(3) Uani 0.75 1 d . . P . .
O5 O 0.2812(7) 0.5900(7) 0.6238(9) 0.195(6) Uani 0.75 1 d . U P . .
O6 O 0.3823(6) 0.5736(6) 0.6043(7) 0.158(5) Uani 0.75 1 d . U 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 2.283(3) . ?
Yb1 O1 2.283(3) 4 ?
Yb1 O1 2.283(3) 3 ?
Yb1 O1 2.283(3) 2 ?
Yb1 O3 2.386(3) . ?
Yb1 O3 2.386(3) 2 ?
Yb1 O3 2.386(3) 3 ?
Yb1 O3 2.386(3) 4 ?
Zn1 O2 2.027(3) 4 ?
Zn1 N1 2.031(4) . ?
Zn1 O1 2.053(3) 4 ?
Zn1 N3 2.059(4) . ?
Zn1 N2 2.186(4) . ?
O1 N1 1.394(5) . ?
O1 Zn1 2.053(3) 3 ?
O2 C1 1.290(6) . ?
O2 Zn1 2.028(3) 3 ?
O3 C16 1.241(6) . ?
N1 C1 1.304(6) . ?
N2 C2 1.335(6) . ?
N2 C10 1.373(6) . ?
N3 C11 1.339(6) . ?
N3 C15 1.343(7) . ?
N4 C16 1.321(7) . ?
N4 C18 1.447(8) . ?
N4 C17 1.465(7) . ?
C1 C2 1.498(6) . ?
C2 C3 1.414(7) . ?
C3 C4 1.376(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(8) . ?
C4 H4 0.9500 . ?
C5 C10 1.423(7) . ?
C5 C6 1.429(7) . ?
C6 C7 1.353(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.428(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(8) . ?
C9 H9 0.9500 . ?
C11 C12 1.396(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 F1 1.289(12) . ?
C19 F3 1.321(12) . ?
C19 F2 1.346(13) . ?
C19 S1 1.779(17) . ?
S1 O6 1.316(13) . ?
S1 O4 1.365(8) . ?
S1 O5 1.537(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 Yb1 O1 76.21(7) . 4 ?
O1 Yb1 O1 76.21(7) . 3 ?
O1 Yb1 O1 121.55(17) 4 3 ?
O1 Yb1 O1 121.55(17) . 2 ?
O1 Yb1 O1 76.21(7) 4 2 ?
O1 Yb1 O1 76.21(7) 3 2 ?
O1 Yb1 O3 76.83(12) . . ?
O1 Yb1 O3 77.56(12) 4 . ?
O1 Yb1 O3 141.22(11) 3 . ?
O1 Yb1 O3 142.36(11) 2 . ?
O1 Yb1 O3 142.36(11) . 2 ?
O1 Yb1 O3 141.22(11) 4 2 ?
O1 Yb1 O3 77.55(12) 3 2 ?
O1 Yb1 O3 76.83(12) 2 2 ?
O3 Yb1 O3 109.43(18) . 2 ?
O1 Yb1 O3 77.56(12) . 3 ?
O1 Yb1 O3 142.36(11) 4 3 ?
O1 Yb1 O3 76.83(12) 3 3 ?
O1 Yb1 O3 141.22(11) 2 3 ?
O3 Yb1 O3 70.51(9) . 3 ?
O3 Yb1 O3 70.51(9) 2 3 ?
O1 Yb1 O3 141.22(11) . 4 ?
O1 Yb1 O3 76.83(12) 4 4 ?
O1 Yb1 O3 142.36(11) 3 4 ?
O1 Yb1 O3 77.55(12) 2 4 ?
O3 Yb1 O3 70.51(9) . 4 ?
O3 Yb1 O3 70.51(9) 2 4 ?
O3 Yb1 O3 109.43(18) 3 4 ?
O2 Zn1 N1 143.67(15) 4 . ?
O2 Zn1 O1 80.32(12) 4 4 ?
N1 Zn1 O1 85.30(13) . 4 ?
O2 Zn1 N3 104.39(15) 4 . ?
N1 Zn1 N3 111.82(15) . . ?
O1 Zn1 N3 109.01(14) 4 . ?
O2 Zn1 N2 100.71(14) 4 . ?
N1 Zn1 N2 77.49(14) . . ?
O1 Zn1 N2 151.98(14) 4 . ?
N3 Zn1 N2 97.94(15) . . ?
N1 O1 Zn1 110.7(2) . 3 ?
N1 O1 Yb1 123.8(2) . . ?
Zn1 O1 Yb1 124.47(14) 3 . ?
C1 O2 Zn1 109.2(3) . 3 ?
C16 O3 Yb1 125.6(3) . . ?
C1 N1 O1 113.5(4) . . ?
C1 N1 Zn1 118.9(3) . . ?
O1 N1 Zn1 124.9(3) . . ?
C2 N2 C10 119.3(4) . . ?
C2 N2 Zn1 111.2(3) . . ?
C10 N2 Zn1 129.0(3) . . ?
C11 N3 C15 118.4(5) . . ?
C11 N3 Zn1 121.3(3) . . ?
C15 N3 Zn1 120.2(3) . . ?
C16 N4 C18 120.2(5) . . ?
C16 N4 C17 122.3(5) . . ?
C18 N4 C17 117.4(5) . . ?
O2 C1 N1 126.2(4) . . ?
O2 C1 C2 120.0(4) . . ?
N1 C1 C2 113.8(4) . . ?
N2 C2 C3 122.7(4) . . ?
N2 C2 C1 116.4(4) . . ?
C3 C2 C1 120.9(4) . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C10 118.1(5) . . ?
C4 C5 C6 123.2(5) . . ?
C10 C5 C6 118.6(6) . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C5 121.1(5) . . ?
N2 C10 C9 118.8(4) . . ?
C5 C10 C9 120.1(5) . . ?
N3 C11 C12 122.3(5) . . ?
N3 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 119.2(6) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 118.7(6) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.1(6) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
O3 C16 N4 124.0(5) . . ?
O3 C16 H16 118.0 . . ?
N4 C16 H16 118.0 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1 C19 F3 111.6(13) . . ?
F1 C19 F2 103.0(12) . . ?
F3 C19 F2 98.8(11) . . ?
F1 C19 S1 117.4(11) . . ?
F3 C19 S1 118.9(10) . . ?
F2 C19 S1 103.2(11) . . ?
O6 S1 O4 121.0(7) . . ?
O6 S1 O5 115.7(9) . . ?
O4 S1 O5 105.0(8) . . ?
O6 S1 C19 103.4(8) . . ?
O4 S1 C19 108.6(6) . . ?
O5 S1 C19 101.2(8) . . ?

_refine_diff_density_max         1.688
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.123

_shelxl_version_number           2013-2



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF/Ether'
_exptl_crystal_preparation       'Magnetic properties, Luminescent'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1055954'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        YbZn4-iqin
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H100 F9 N19 O24 S3 Yb Zn4'
_chemical_formula_weight         2653.68

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'
Zn Zn 0.2839 1.4301 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1341(4)
_cell_length_b                   42.5371(10)
_cell_length_c                   18.4653(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.1310(10)
_cell_angle_gamma                90
_cell_volume                     12653.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             5376
_exptl_transmission_factor_min   0.690
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    1.611
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70666
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.078
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             28435
_reflns_number_gt                18702
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1207P)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         28435
_refine_ls_number_parameters     1454
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2038
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.003
_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 0.23769(2) 0.63757(2) 0.28335(2) 0.03318(8) Uani 1 1 d . . . . .
Zn1 Zn 0.12165(4) 0.59337(2) 0.42891(3) 0.03487(15) Uani 1 1 d . . . . .
Zn2 Zn 0.05778(4) 0.59791(2) 0.17078(3) 0.03753(15) Uani 1 1 d . . . . .
Zn3 Zn 0.35106(4) 0.59898(2) 0.12906(3) 0.03707(15) Uani 1 1 d . . . . .
Zn4 Zn 0.41484(4) 0.59285(2) 0.38739(3) 0.03710(15) Uani 1 1 d . . . . .
O1 O 0.1107(2) 0.61258(9) 0.27007(17) 0.0379(8) Uani 1 1 d . . . . .
O2 O -0.0114(2) 0.57250(9) 0.23711(17) 0.0422(9) Uani 1 1 d . . . . .
O3 O 0.2431(2) 0.61318(9) 0.17373(16) 0.0346(8) Uani 1 1 d . . . . .
O4 O 0.2684(2) 0.57636(10) 0.06196(19) 0.0456(9) Uani 1 1 d . . . . .
O5 O 0.3630(2) 0.61149(9) 0.29220(17) 0.0389(8) Uani 1 1 d . . . . .
O6 O 0.4802(2) 0.56866(9) 0.31571(18) 0.0447(9) Uani 1 1 d . . . . .
O7 O 0.2303(2) 0.60854(8) 0.38714(17) 0.0358(8) Uani 1 1 d . . . . .
O8 O 0.2027(2) 0.56725(9) 0.48881(18) 0.0393(8) Uani 1 1 d . . . . .
O9 O 0.1514(2) 0.66821(9) 0.35956(19) 0.0434(9) Uani 1 1 d . . . . .
O10 O 0.1523(3) 0.67098(9) 0.20620(19) 0.0443(9) Uani 1 1 d . . . . .
O11 O 0.3240(3) 0.67086(9) 0.21409(19) 0.0439(9) Uani 1 1 d . . . . .
O12 O 0.3235(2) 0.66782(9) 0.36642(18) 0.0432(9) Uani 1 1 d . . . . .
N1 N 0.0729(3) 0.59688(10) 0.3256(2) 0.0355(10) Uani 1 1 d . . . . .
N2 N 0.0136(3) 0.56299(10) 0.4304(2) 0.0373(10) Uani 1 1 d . . . . .
N3 N 0.1745(3) 0.59961(11) 0.1360(2) 0.0384(10) Uani 1 1 d . . . . .
N4 N 0.0484(3) 0.56855(11) 0.0734(2) 0.0418(11) Uani 1 1 d . . . . .
N5 N 0.3998(3) 0.59794(11) 0.2326(2) 0.0386(10) Uani 1 1 d . . . . .
N6 N 0.4557(3) 0.56688(11) 0.1217(2) 0.0381(10) Uani 1 1 d . . . . .
N7 N 0.2987(3) 0.59408(10) 0.4228(2) 0.0339(9) Uani 1 1 d . . . . .
N8 N 0.4242(3) 0.56130(11) 0.4826(2) 0.0403(11) Uani 1 1 d . . . . .
N9 N 0.0850(3) 0.62681(11) 0.5003(2) 0.0380(10) Uani 1 1 d . . . . .
N10 N -0.0168(3) 0.63519(11) 0.1359(2) 0.0444(11) Uani 1 1 d . . . . .
N11 N 0.3899(3) 0.63457(11) 0.0638(2) 0.0394(10) Uani 1 1 d . . . . .
N12 N 0.4936(3) 0.62853(11) 0.4240(2) 0.0425(11) Uani 1 1 d . . . . .
N13 N 0.0421(3) 0.69846(12) 0.3818(3) 0.0497(12) Uani 1 1 d . . . . .
N14 N 0.1377(3) 0.70247(12) 0.1075(2) 0.0498(12) Uani 1 1 d . . . . .
N15 N 0.4252(3) 0.70642(11) 0.1987(2) 0.0451(11) Uani 1 1 d . . . . .
N16 N 0.3391(3) 0.69765(11) 0.4681(2) 0.0468(12) Uani 1 1 d . . . . .
C1 C 0.0136(4) 0.57764(13) 0.3052(3) 0.0380(12) Uani 1 1 d . . . . .
C2 C -0.0239(3) 0.55968(12) 0.3646(2) 0.0340(11) Uani 1 1 d . . . . .
C3 C -0.0940(4) 0.54010(13) 0.3514(3) 0.0406(12) Uani 1 1 d . . . . .
H3 H -0.1186 0.5379 0.3037 0.049 Uiso 1 1 calc R U . . .
C4 C -0.1260(4) 0.52433(14) 0.4080(3) 0.0437(13) Uani 1 1 d . . . . .
H4 H -0.1729 0.5111 0.3997 0.052 Uiso 1 1 calc R U . . .
C5 C -0.0894(4) 0.52767(13) 0.4790(3) 0.0407(13) Uani 1 1 d . . . . .
C6 C -0.1188(4) 0.51152(14) 0.5401(3) 0.0476(14) Uani 1 1 d . . . . .
H6 H -0.1651 0.4978 0.5342 0.057 Uiso 1 1 calc R U . . .
C7 C -0.0802(4) 0.51575(15) 0.6073(3) 0.0498(15) Uani 1 1 d . . . . .
H7 H -0.1015 0.5055 0.6481 0.060 Uiso 1 1 calc R U . . .
C8 C -0.0087(4) 0.53525(15) 0.6168(3) 0.0505(15) Uani 1 1 d . . . . .
H8 H 0.0184 0.5373 0.6635 0.061 Uiso 1 1 calc R U . . .
C9 C 0.0216(4) 0.55119(14) 0.5584(3) 0.0443(13) Uani 1 1 d . . . . .
H9 H 0.0687 0.5645 0.5650 0.053 Uiso 1 1 calc R U . . .
C10 C -0.0184(4) 0.54753(13) 0.4884(3) 0.0393(12) Uani 1 1 d . . . . .
C11 C 0.1937(4) 0.58172(14) 0.0819(3) 0.0412(13) Uani 1 1 d . . . . .
C12 C 0.1204(3) 0.56659(14) 0.0423(3) 0.0411(13) Uani 1 1 d . . . . .
C13 C 0.1294(4) 0.55079(17) -0.0232(3) 0.0581(18) Uani 1 1 d . . . . .
H13 H 0.1821 0.5497 -0.0437 0.070 Uiso 1 1 calc R U . . .
C14 C 0.0613(4) 0.53695(18) -0.0576(3) 0.0625(19) Uani 1 1 d . . . . .
H14 H 0.0669 0.5258 -0.1016 0.075 Uiso 1 1 calc R U . . .
C15 C -0.0163(4) 0.53930(17) -0.0277(3) 0.0562(17) Uani 1 1 d . . . . .
C16 C -0.0894(5) 0.5264(2) -0.0602(4) 0.072(2) Uani 1 1 d . . . . .
H16 H -0.0871 0.5155 -0.1049 0.087 Uiso 1 1 calc R U . . .
C17 C -0.1626(5) 0.52939(19) -0.0292(4) 0.072(2) Uani 1 1 d . . . . .
H17 H -0.2115 0.5213 -0.0533 0.087 Uiso 1 1 calc R U . . .
C18 C -0.1677(5) 0.5445(2) 0.0388(3) 0.068(2) Uani 1 1 d . . . . .
H18 H -0.2193 0.5457 0.0611 0.082 Uiso 1 1 calc R U . . .
C19 C -0.0982(4) 0.55714(17) 0.0720(3) 0.0547(16) Uani 1 1 d . . . . .
H19 H -0.1015 0.5673 0.1175 0.066 Uiso 1 1 calc R U . . .
C20 C -0.0216(4) 0.55536(15) 0.0396(3) 0.0468(14) Uani 1 1 d . . . . .
C21 C 0.4568(3) 0.57701(13) 0.2507(3) 0.0388(12) Uani 1 1 d . . . . .
C22 C 0.4935(3) 0.56126(13) 0.1869(3) 0.0392(12) Uani 1 1 d . . . . .
C23 C 0.5643(4) 0.54188(14) 0.1964(3) 0.0472(14) Uani 1 1 d . . . . .
H23 H 0.5873 0.5375 0.2437 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5995(4) 0.52955(15) 0.1374(3) 0.0541(16) Uani 1 1 d . . . . .
H24 H 0.6481 0.5170 0.1434 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5629(4) 0.53551(14) 0.0660(3) 0.0477(14) Uani 1 1 d . . . . .
C26 C 0.5944(4) 0.52324(16) 0.0018(4) 0.0598(17) Uani 1 1 d . . . . .
H26 H 0.6430 0.5106 0.0049 0.072 Uiso 1 1 calc R U . . .
C27 C 0.5570(5) 0.52921(17) -0.0635(4) 0.0643(19) Uani 1 1 d . . . . .
H27 H 0.5797 0.5212 -0.1062 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4824(5) 0.54775(17) -0.0687(3) 0.0611(18) Uani 1 1 d . . . . .
H28 H 0.4557 0.5515 -0.1150 0.073 Uiso 1 1 calc R U . . .
C29 C 0.4491(4) 0.56009(16) -0.0086(3) 0.0553(16) Uani 1 1 d . . . . .
H29 H 0.3997 0.5723 -0.0126 0.066 Uiso 1 1 calc R U . . .
C30 C 0.4908(4) 0.55415(14) 0.0612(3) 0.0462(14) Uani 1 1 d . . . . .
C31 C 0.2776(3) 0.57394(13) 0.4719(3) 0.0370(12) Uani 1 1 d . . . . .
C32 C 0.3490(3) 0.55711(12) 0.5093(2) 0.0352(11) Uani 1 1 d . . . . .
C33 C 0.3354(4) 0.53743(14) 0.5702(3) 0.0444(13) Uani 1 1 d . . . . .
H33 H 0.2814 0.5347 0.5874 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4029(4) 0.52251(15) 0.6030(3) 0.0471(14) Uani 1 1 d . . . . .
H34 H 0.3956 0.5093 0.6436 0.056 Uiso 1 1 calc R U . . .
C35 C 0.4834(4) 0.52642(13) 0.5773(3) 0.0449(14) Uani 1 1 d . . . . .
C36 C 0.5552(4) 0.51174(15) 0.6082(3) 0.0527(16) Uani 1 1 d . . . . .
H36 H 0.5505 0.4980 0.6484 0.063 Uiso 1 1 calc R U . . .
C37 C 0.6302(4) 0.51665(15) 0.5822(3) 0.0554(16) Uani 1 1 d . . . . .
H37 H 0.6775 0.5064 0.6042 0.066 Uiso 1 1 calc R U . . .
C38 C 0.6395(4) 0.53695(16) 0.5222(4) 0.0590(17) Uani 1 1 d . . . . .
H38 H 0.6928 0.5406 0.5045 0.071 Uiso 1 1 calc R U . . .
C39 C 0.5693(4) 0.55151(15) 0.4894(3) 0.0505(15) Uani 1 1 d . . . . .
H39 H 0.5749 0.5649 0.4488 0.061 Uiso 1 1 calc R U . . .
C40 C 0.4915(4) 0.54649(13) 0.5160(3) 0.0416(13) Uani 1 1 d . . . . .
C41 C 0.1392(4) 0.63619(13) 0.5559(3) 0.0425(13) Uani 1 1 d . . . . .
H41 H 0.1935 0.6274 0.5594 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1177(4) 0.65773(15) 0.6064(3) 0.0496(15) Uani 1 1 d . . . . .
H42 H 0.1571 0.6640 0.6437 0.059 Uiso 1 1 calc R U . . .
C43 C 0.0372(4) 0.67071(14) 0.6036(3) 0.0504(15) Uani 1 1 d . . . . .
C44 C 0.0080(5) 0.69354(18) 0.6551(4) 0.069(2) Uani 1 1 d . . . . .
H44 H 0.0446 0.7007 0.6936 0.083 Uiso 1 1 calc R U . . .
C45 C -0.0688(7) 0.7045(2) 0.6489(5) 0.091(3) Uani 1 1 d . . . . .
H45 H -0.0863 0.7192 0.6835 0.109 Uiso 1 1 calc R U . . .
C46 C -0.1242(6) 0.6950(2) 0.5935(5) 0.090(3) Uani 1 1 d . . . . .
H46 H -0.1786 0.7036 0.5903 0.107 Uiso 1 1 calc R U . . .
C47 C -0.1014(5) 0.67288(19) 0.5422(4) 0.071(2) Uani 1 1 d . . . . .
H47 H -0.1401 0.6660 0.5049 0.086 Uiso 1 1 calc R U . . .
C48 C -0.0202(4) 0.66103(14) 0.5472(3) 0.0468(14) Uani 1 1 d . . . . .
C49 C 0.0092(4) 0.63886(13) 0.4964(3) 0.0435(13) Uani 1 1 d . . . . .
H49 H -0.0279 0.6324 0.4576 0.052 Uiso 1 1 calc R U . . .
C50 C -0.0706(4) 0.64855(18) 0.1814(3) 0.0579(17) Uani 1 1 d . . . . .
H50 H -0.0761 0.6394 0.2278 0.069 Uiso 1 1 calc R U . . .
C51 C -0.1173(4) 0.6748(2) 0.1628(4) 0.067(2) Uani 1 1 d . . . . .
H51 H -0.1530 0.6836 0.1966 0.081 Uiso 1 1 calc R U . . .
C52 C -0.1120(4) 0.68837(19) 0.0940(4) 0.0668(19) Uani 1 1 d . . . . .
C53 C -0.1575(6) 0.7158(2) 0.0713(5) 0.087(3) Uani 1 1 d . . . . .
H53 H -0.1927 0.7263 0.1032 0.105 Uiso 1 1 calc R U . . .
C54 C -0.1487(6) 0.7267(2) 0.0008(5) 0.094(3) Uani 1 1 d . U . . .
H54 H -0.1797 0.7446 -0.0153 0.112 Uiso 1 1 calc R U . . .
C55 C -0.0974(5) 0.7128(2) -0.0456(5) 0.083(3) Uani 1 1 d . . . . .
H55 H -0.0944 0.7213 -0.0930 0.099 Uiso 1 1 calc R U . . .
C56 C -0.0486(5) 0.6863(2) -0.0266(4) 0.076(2) Uani 1 1 d . . . . .
H56 H -0.0126 0.6770 -0.0595 0.091 Uiso 1 1 calc R U . . .
C57 C -0.0563(4) 0.67428(17) 0.0457(4) 0.0613(18) Uani 1 1 d . . . . .
C58 C -0.0103(4) 0.64717(16) 0.0698(3) 0.0506(15) Uani 1 1 d . . . . .
H58 H 0.0260 0.6374 0.0378 0.061 Uiso 1 1 calc R U . . .
C59 C 0.3404(4) 0.64363(14) 0.0042(3) 0.0435(13) Uani 1 1 d . . . . .
H59 H 0.2871 0.6344 -0.0039 0.052 Uiso 1 1 calc R U . . .
C60 C 0.3665(4) 0.66584(14) -0.0440(3) 0.0451(14) Uani 1 1 d . . . . .
H60 H 0.3310 0.6716 -0.0845 0.054 Uiso 1 1 calc R U . . .
C61 C 0.4449(4) 0.68007(14) -0.0338(3) 0.0466(14) Uani 1 1 d . . . . .
C62 C 0.4779(4) 0.70264(15) -0.0832(3) 0.0527(16) Uani 1 1 d . . . . .
H62 H 0.4460 0.7088 -0.1256 0.063 Uiso 1 1 calc R U . . .
C63 C 0.5549(5) 0.71494(16) -0.0689(4) 0.066(2) Uani 1 1 d . . . . .
H63 H 0.5756 0.7302 -0.1009 0.080 Uiso 1 1 calc R U . . .
C64 C 0.6037(5) 0.70577(18) -0.0086(5) 0.073(2) Uani 1 1 d . . . . .
H64 H 0.6573 0.7147 -0.0005 0.088 Uiso 1 1 calc R U . . .
C65 C 0.5764(4) 0.68386(16) 0.0403(4) 0.0604(17) Uani 1 1 d . . . . .
H65 H 0.6108 0.6779 0.0814 0.073 Uiso 1 1 calc R U . . .
C66 C 0.4971(4) 0.67054(14) 0.0280(3) 0.0456(14) Uani 1 1 d . . . . .
C67 C 0.4637(4) 0.64761(14) 0.0746(3) 0.0438(13) Uani 1 1 d . . . . .
H67 H 0.4967 0.6413 0.1163 0.053 Uiso 1 1 calc R U . . .
C68 C 0.5481(4) 0.64174(16) 0.3779(3) 0.0521(16) Uani 1 1 d . . . . .
H68 H 0.5505 0.6335 0.3302 0.063 Uiso 1 1 calc R U . . .
C69 C 0.5987(4) 0.66605(17) 0.3982(3) 0.0574(17) Uani 1 1 d . . . . .
H69 H 0.6359 0.6746 0.3651 0.069 Uiso 1 1 calc R U . . .
C70 C 0.5957(4) 0.67853(17) 0.4684(4) 0.0569(16) Uani 1 1 d . . . . .
C71 C 0.6431(5) 0.70528(19) 0.4941(5) 0.079(2) Uani 1 1 d . . . . .
H71 H 0.6801 0.7153 0.4631 0.095 Uiso 1 1 calc R U . . .
C72 C 0.6349(6) 0.7164(2) 0.5629(5) 0.086(3) Uani 1 1 d . . . . .
H72 H 0.6684 0.7335 0.5797 0.103 Uiso 1 1 calc R U . . .
C73 C 0.5797(6) 0.7034(2) 0.6085(5) 0.079(2) Uani 1 1 d . . . . .
H73 H 0.5743 0.7122 0.6552 0.095 Uiso 1 1 calc R U . . .
C74 C 0.5320(5) 0.67765(17) 0.5874(4) 0.0636(18) Uani 1 1 d . . . . .
H74 H 0.4954 0.6682 0.6197 0.076 Uiso 1 1 calc R U . . .
C75 C 0.5392(4) 0.66569(15) 0.5160(3) 0.0524(15) Uani 1 1 d . . . . .
C76 C 0.4906(4) 0.63969(14) 0.4902(3) 0.0482(14) Uani 1 1 d . . . . .
H76 H 0.4543 0.6300 0.5222 0.058 Uiso 1 1 calc R U . . .
C77 C 0.0845(4) 0.71608(16) 0.4405(3) 0.0555(16) Uani 1 1 d . . . . .
H77A H 0.1393 0.7068 0.4519 0.083 Uiso 1 1 calc R U . . .
H77B H 0.0517 0.7153 0.4836 0.083 Uiso 1 1 calc R U . . .
H77C H 0.0912 0.7380 0.4255 0.083 Uiso 1 1 calc R U . . .
C78 C -0.0452(5) 0.7090(2) 0.3598(4) 0.083(3) Uani 1 1 d . . . . .
H78A H -0.0707 0.6940 0.3251 0.125 Uiso 1 1 calc R U . . .
H78B H -0.0434 0.7298 0.3372 0.125 Uiso 1 1 calc R U . . .
H78C H -0.0781 0.7101 0.4028 0.125 Uiso 1 1 calc R U . . .
C79 C 0.0806(4) 0.67619(14) 0.3452(3) 0.0430(13) Uani 1 1 d . . . . .
C80 C 0.1674(4) 0.67707(14) 0.1428(3) 0.0438(13) Uani 1 1 d . . . . .
H80 H 0.2019 0.6630 0.1180 0.053 Uiso 1 1 calc R U . . .
C81 C 0.0866(4) 0.72616(16) 0.1416(4) 0.0607(17) Uani 1 1 d . . . . .
H81A H 0.0735 0.7190 0.1902 0.091 Uiso 1 1 calc R U . . .
H81B H 0.0350 0.7293 0.1120 0.091 Uiso 1 1 calc R U . . .
H81C H 0.1171 0.7461 0.1456 0.091 Uiso 1 1 calc R U . . .
C82 C 0.1638(5) 0.70889(18) 0.0336(3) 0.0632(19) Uani 1 1 d . . . . .
H82A H 0.1976 0.6914 0.0175 0.095 Uiso 1 1 calc R U . . .
H82B H 0.1965 0.7283 0.0339 0.095 Uiso 1 1 calc R U . . .
H82C H 0.1146 0.7112 0.0005 0.095 Uiso 1 1 calc R U . . .
C83 C 0.3920(4) 0.68188(13) 0.2311(3) 0.0413(13) Uani 1 1 d . . . . .
H83 H 0.4234 0.6723 0.2702 0.050 Uiso 1 1 calc R U . . .
C84 C 0.3804(4) 0.72280(15) 0.1398(3) 0.0567(17) Uani 1 1 d . . . . .
H84A H 0.3275 0.7121 0.1281 0.085 Uiso 1 1 calc R U . . .
H84B H 0.4137 0.7229 0.0969 0.085 Uiso 1 1 calc R U . . .
H84C H 0.3696 0.7445 0.1545 0.085 Uiso 1 1 calc R U . . .
C85 C 0.5051(5) 0.72008(18) 0.2250(4) 0.070(2) Uani 1 1 d . . . . .
H85A H 0.5318 0.7062 0.2615 0.105 Uiso 1 1 calc R U . . .
H85B H 0.4954 0.7407 0.2466 0.105 Uiso 1 1 calc R U . . .
H85C H 0.5411 0.7225 0.1843 0.105 Uiso 1 1 calc R U . . .
C86 C 0.3088(3) 0.67322(14) 0.4311(3) 0.0414(13) Uani 1 1 d . . . . .
H86 H 0.2739 0.6590 0.4549 0.050 Uiso 1 1 calc R U . . .
C87 C 0.3930(5) 0.72097(16) 0.4357(4) 0.0625(18) Uani 1 1 d . . . . .
H87A H 0.4031 0.7148 0.3858 0.094 Uiso 1 1 calc R U . . .
H87B H 0.4459 0.7221 0.4642 0.094 Uiso 1 1 calc R U . . .
H87C H 0.3658 0.7416 0.4354 0.094 Uiso 1 1 calc R U . . .
C88 C 0.3162(4) 0.70282(16) 0.5425(3) 0.0564(16) Uani 1 1 d . . . . .
H88A H 0.2889 0.6839 0.5603 0.085 Uiso 1 1 calc R U . . .
H88B H 0.2780 0.7207 0.5439 0.085 Uiso 1 1 calc R U . . .
H88C H 0.3661 0.7073 0.5734 0.085 Uiso 1 1 calc R U . . .
C89 C 0.2699(5) 0.5599(2) 0.7679(4) 0.071(2) Uani 1 1 d . . . . .
F1 F 0.3536(3) 0.55456(13) 0.7717(3) 0.0975(16) Uani 1 1 d . . . . .
F2 F 0.2495(3) 0.57419(12) 0.7058(3) 0.0945(16) Uani 1 1 d . . . . .
F3 F 0.2540(4) 0.58033(12) 0.8210(3) 0.0993(16) Uani 1 1 d . . . . .
S1 S 0.21604(10) 0.52277(4) 0.77810(8) 0.0497(4) Uani 1 1 d . . . . .
O13 O 0.2514(3) 0.50311(12) 0.7243(2) 0.0638(13) Uani 1 1 d . . . . .
O14 O 0.1293(3) 0.53144(12) 0.7632(2) 0.0640(12) Uani 1 1 d . . . . .
O15 O 0.2357(3) 0.51441(12) 0.8518(2) 0.0690(14) Uani 1 1 d . . . . .
C90 C 0.2100(5) 0.7658(2) 0.3155(3) 0.066(2) Uani 1 1 d . . . . .
F4 F 0.2339(3) 0.77037(12) 0.38551(18) 0.0826(14) Uani 1 1 d . . . . .
F5 F 0.1280(3) 0.77053(13) 0.3080(2) 0.0902(15) Uani 1 1 d . . . . .
F6 F 0.2224(4) 0.73474(11) 0.3021(3) 0.1042(18) Uani 1 1 d . . . . .
S2 S 0.26705(12) 0.79051(4) 0.25600(9) 0.0553(4) Uani 1 1 d . . . . .
O16 O 0.2324(3) 0.78234(12) 0.1847(2) 0.0631(13) Uani 1 1 d . . . . .
O17 O 0.3524(3) 0.78085(14) 0.2701(3) 0.0750(15) Uani 1 1 d . . . . .
O18 O 0.2476(4) 0.82159(12) 0.2816(3) 0.0816(17) Uani 1 1 d . . . . .
C91 C 0.7185(8) 0.7927(2) 0.2855(6) 0.150(5) Uani 1 1 d D U . . .
F7 F 0.6294(6) 0.7931(3) 0.2798(4) 0.222(4) Uani 1 1 d D U . . .
F8 F 0.7401(5) 0.80576(18) 0.3466(4) 0.158(3) Uani 1 1 d D . . . .
F9 F 0.7411(5) 0.8082(2) 0.2277(4) 0.175(3) Uani 1 1 d D U . . .
S3 S 0.74175(14) 0.75214(8) 0.28012(11) 0.0933(8) Uani 1 1 d D . . . .
O19 O 0.8306(6) 0.7501(3) 0.2737(6) 0.194(5) Uani 1 1 d . . . . .
O20 O 0.7087(8) 0.7378(4) 0.2117(6) 0.222(6) Uani 1 1 d . . . . .
O21 O 0.7275(9) 0.7387(3) 0.3459(5) 0.235(6) Uani 1 1 d . U . . .
O22 O 0.1276(4) 0.86487(15) 0.4517(3) 0.096(2) Uani 1 1 d . . . . .
N17 N 0.0706(5) 0.87976(17) 0.3413(3) 0.081(2) Uani 1 1 d . . . . .
C92 C 0.1326(6) 0.86792(19) 0.3872(4) 0.075(2) Uani 1 1 d . . . . .
H92 H 0.1829 0.8617 0.3668 0.090 Uiso 1 1 calc R U . . .
C93 C -0.0081(6) 0.8906(3) 0.3675(5) 0.111(4) Uani 1 1 d . . . . .
H93A H -0.0072 0.8884 0.4203 0.167 Uiso 1 1 calc R U . . .
H93B H -0.0535 0.8779 0.3453 0.167 Uiso 1 1 calc R U . . .
H93C H -0.0166 0.9127 0.3543 0.167 Uiso 1 1 calc R U . . .
C94 C 0.0802(7) 0.8843(3) 0.2641(4) 0.101(3) Uani 1 1 d . . . . .
H94A H 0.1392 0.8834 0.2543 0.151 Uiso 1 1 calc R U . . .
H94B H 0.0574 0.9048 0.2493 0.151 Uiso 1 1 calc R U . . .
H94C H 0.0503 0.8676 0.2368 0.151 Uiso 1 1 calc R U . . .
O23 O 0.3477(3) 0.62431(12) 0.6049(2) 0.0651(13) Uani 1 1 d . . . . .
N18 N 0.4255(4) 0.62203(14) 0.7109(3) 0.0607(15) Uani 1 1 d . . . . .
C95 C 0.3589(4) 0.63103(16) 0.6689(4) 0.0550(16) Uani 1 1 d . . . . .
H95 H 0.3180 0.6434 0.6905 0.066 Uiso 1 1 calc R U . . .
C96 C 0.4886(5) 0.60126(19) 0.6833(4) 0.076(2) Uani 1 1 d . . . . .
H96A H 0.4679 0.5920 0.6372 0.114 Uiso 1 1 calc R U . . .
H96B H 0.5013 0.5845 0.7185 0.114 Uiso 1 1 calc R U . . .
H96C H 0.5391 0.6134 0.6758 0.114 Uiso 1 1 calc R U . . .
C97 C 0.4352(6) 0.6322(2) 0.7862(4) 0.088(3) Uani 1 1 d . . . . .
H97A H 0.3889 0.6460 0.7972 0.131 Uiso 1 1 calc R U . . .
H97B H 0.4877 0.6437 0.7938 0.131 Uiso 1 1 calc R U . . .
H97C H 0.4356 0.6138 0.8181 0.131 Uiso 1 1 calc R U . . .
O24 O -0.1326(6) 0.6346(2) 0.3437(4) 0.134(3) Uani 1 1 d . U . . .
N19 N -0.2394(7) 0.5980(3) 0.3265(6) 0.130(3) Uani 1 1 d . U . . .
C98 C -0.2412(11) 0.5938(5) 0.2357(7) 0.214(8) Uani 1 1 d . U . . .
H98A H -0.1941 0.6051 0.2166 0.320 Uiso 1 1 calc R U . . .
H98B H -0.2931 0.6024 0.2141 0.320 Uiso 1 1 calc R U . . .
H98C H -0.2373 0.5714 0.2235 0.320 Uiso 1 1 calc R U . . .
C99 C -0.3041(8) 0.5766(3) 0.3407(7) 0.150(5) Uani 1 1 d . U . . .
H99A H -0.3094 0.5749 0.3932 0.225 Uiso 1 1 calc R U . . .
H99B H -0.2911 0.5559 0.3211 0.225 Uiso 1 1 calc R U . . .
H99C H -0.3565 0.5842 0.3176 0.225 Uiso 1 1 calc R U . . .
C100 C -0.1930(12) 0.6154(4) 0.3595(11) 0.189(7) Uani 1 1 d . U . . .
H100 H -0.2021 0.6154 0.4099 0.226 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 O3 2.280(3) . ?
Yb1 O7 2.288(3) . ?
Yb1 O5 2.304(4) . ?
Yb1 O1 2.309(4) . ?
Yb1 O12 2.386(4) . ?
Yb1 O10 2.394(4) . ?
Yb1 O11 2.403(4) . ?
Yb1 O9 2.414(4) . ?
Zn1 O8 2.002(4) . ?
Zn1 N1 2.028(4) . ?
Zn1 N9 2.049(4) . ?
Zn1 O7 2.058(4) . ?
Zn1 N2 2.172(4) . ?
Zn2 O2 2.016(4) . ?
Zn2 N3 2.024(5) . ?
Zn2 N10 2.072(5) . ?
Zn2 O1 2.076(3) . ?
Zn2 N4 2.188(4) . ?
Zn3 O4 2.015(4) . ?
Zn3 N5 2.028(4) . ?
Zn3 N11 2.054(4) . ?
Zn3 O3 2.059(4) . ?
Zn3 N6 2.181(5) . ?
Zn4 O6 2.018(4) . ?
Zn4 N7 2.019(4) . ?
Zn4 O5 2.063(3) . ?
Zn4 N12 2.069(5) . ?
Zn4 N8 2.210(4) . ?
O1 N1 1.392(5) . ?
O2 C1 1.317(6) . ?
O3 N3 1.400(5) . ?
O4 C11 1.299(7) . ?
O5 N5 1.402(5) . ?
O6 C21 1.289(6) . ?
O7 N7 1.396(5) . ?
O8 C31 1.297(6) . ?
O9 C79 1.208(7) . ?
O10 C80 1.236(6) . ?
O11 C83 1.219(7) . ?
O12 C86 1.252(6) . ?
N1 C1 1.299(7) . ?
N2 C2 1.335(6) . ?
N2 C10 1.381(6) . ?
N3 C11 1.306(7) . ?
N4 C12 1.326(7) . ?
N4 C20 1.379(7) . ?
N5 C21 1.310(7) . ?
N6 C22 1.340(6) . ?
N6 C30 1.391(7) . ?
N7 C31 1.306(7) . ?
N8 C32 1.347(7) . ?
N8 C40 1.372(7) . ?
N9 C49 1.325(7) . ?
N9 C41 1.371(7) . ?
N10 C58 1.331(7) . ?
N10 C50 1.366(8) . ?
N11 C67 1.319(7) . ?
N11 C59 1.379(7) . ?
N12 C76 1.314(7) . ?
N12 C68 1.377(8) . ?
N13 C79 1.336(7) . ?
N13 C77 1.458(7) . ?
N13 C78 1.513(9) . ?
N14 C80 1.337(7) . ?
N14 C81 1.466(8) . ?
N14 C82 1.475(7) . ?
N15 C83 1.331(7) . ?
N15 C84 1.452(7) . ?
N15 C85 1.471(8) . ?
N16 C86 1.323(7) . ?
N16 C88 1.460(7) . ?
N16 C87 1.467(8) . ?
C1 C2 1.492(7) . ?
C2 C3 1.415(7) . ?
C3 C4 1.367(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.423(7) . ?
C5 C10 1.426(8) . ?
C6 C7 1.369(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.424(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(7) . ?
C9 H9 0.9500 . ?
C11 C12 1.502(8) . ?
C12 C13 1.399(8) . ?
C13 C14 1.371(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(9) . ?
C15 C20 1.425(8) . ?
C16 C17 1.346(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.360(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(8) . ?
C19 H19 0.9500 . ?
C21 C22 1.504(7) . ?
C22 C23 1.412(8) . ?
C23 C24 1.361(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.437(8) . ?
C24 H24 0.9500 . ?
C25 C30 1.407(9) . ?
C25 C26 1.415(8) . ?
C26 C27 1.343(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.438(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.364(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.442(8) . ?
C29 H29 0.9500 . ?
C31 C32 1.493(7) . ?
C32 C33 1.428(7) . ?
C33 C34 1.373(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.415(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.409(8) . ?
C35 C40 1.430(7) . ?
C36 C37 1.341(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.419(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(8) . ?
C39 H39 0.9500 . ?
C41 C42 1.366(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.410(9) . ?
C42 H42 0.9500 . ?
C43 C48 1.416(8) . ?
C43 C44 1.455(9) . ?
C44 C45 1.322(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.429(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.430(10) . ?
C52 C57 1.432(10) . ?
C53 C54 1.397(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.360(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.407(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.442(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.430(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.406(9) . ?
C60 H60 0.9500 . ?
C61 C66 1.439(8) . ?
C61 C62 1.447(8) . ?
C62 C63 1.360(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.385(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.407(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.426(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.357(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.405(9) . ?
C69 H69 0.9500 . ?
C70 C75 1.409(9) . ?
C70 C71 1.437(10) . ?
C71 C72 1.369(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.374(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.381(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.424(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.423(8) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 F2 1.323(9) . ?
C89 F3 1.344(8) . ?
C89 F1 1.367(9) . ?
C89 S1 1.818(8) . ?
S1 O15 1.426(4) . ?
S1 O13 1.440(5) . ?
S1 O14 1.459(5) . ?
C90 F5 1.339(8) . ?
C90 F4 1.343(7) . ?
C90 F6 1.359(9) . ?
C90 S2 1.809(7) . ?
S2 O18 1.444(5) . ?
S2 O16 1.445(5) . ?
S2 O17 1.446(5) . ?
C91 F8 1.289(10) . ?
C91 F9 1.321(10) . ?
C91 F7 1.436(11) . ?
C91 S3 1.769(9) . ?
S3 O21 1.372(9) . ?
S3 O19 1.447(9) . ?
S3 O20 1.476(11) . ?
O22 C92 1.205(8) . ?
N17 C92 1.371(10) . ?
N17 C94 1.455(9) . ?
N17 C93 1.457(11) . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O23 C95 1.219(7) . ?
N18 C95 1.346(9) . ?
N18 C97 1.455(8) . ?
N18 C96 1.461(9) . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
O24 C100 1.31(2) . ?
N19 C100 1.196(17) . ?
N19 C99 1.421(14) . ?
N19 C98 1.685(17) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H100 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Yb1 O7 120.27(13) . . ?
O3 Yb1 O5 76.59(12) . . ?
O7 Yb1 O5 76.48(12) . . ?
O3 Yb1 O1 76.87(12) . . ?
O7 Yb1 O1 75.77(12) . . ?
O5 Yb1 O1 123.76(14) . . ?
O3 Yb1 O12 140.10(13) . . ?
O7 Yb1 O12 78.90(12) . . ?
O5 Yb1 O12 74.82(13) . . ?
O1 Yb1 O12 142.82(12) . . ?
O3 Yb1 O10 77.89(13) . . ?
O7 Yb1 O10 139.84(13) . . ?
O5 Yb1 O10 143.32(12) . . ?
O1 Yb1 O10 74.45(13) . . ?
O12 Yb1 O10 110.92(14) . . ?
O3 Yb1 O11 75.19(12) . . ?
O7 Yb1 O11 145.26(13) . . ?
O5 Yb1 O11 77.86(14) . . ?
O1 Yb1 O11 138.70(12) . . ?
O12 Yb1 O11 72.04(12) . . ?
O10 Yb1 O11 70.41(14) . . ?
O3 Yb1 O9 144.49(13) . . ?
O7 Yb1 O9 75.25(13) . . ?
O5 Yb1 O9 138.60(12) . . ?
O1 Yb1 O9 76.95(13) . . ?
O12 Yb1 O9 70.54(13) . . ?
O10 Yb1 O9 72.26(13) . . ?
O11 Yb1 O9 111.17(14) . . ?
O8 Zn1 N1 140.19(17) . . ?
O8 Zn1 N9 103.43(16) . . ?
N1 Zn1 N9 116.32(18) . . ?
O8 Zn1 O7 80.63(14) . . ?
N1 Zn1 O7 85.35(15) . . ?
N9 Zn1 O7 107.78(16) . . ?
O8 Zn1 N2 99.40(16) . . ?
N1 Zn1 N2 77.61(16) . . ?
N9 Zn1 N2 98.32(17) . . ?
O7 Zn1 N2 153.21(15) . . ?
O2 Zn2 N3 140.15(17) . . ?
O2 Zn2 N10 105.56(18) . . ?
N3 Zn2 N10 114.09(19) . . ?
O2 Zn2 O1 80.75(14) . . ?
N3 Zn2 O1 85.68(15) . . ?
N10 Zn2 O1 104.40(17) . . ?
O2 Zn2 N4 100.23(16) . . ?
N3 Zn2 N4 77.48(17) . . ?
N10 Zn2 N4 99.69(18) . . ?
O1 Zn2 N4 154.71(17) . . ?
O4 Zn3 N5 141.18(17) . . ?
O4 Zn3 N11 101.76(17) . . ?
N5 Zn3 N11 117.03(18) . . ?
O4 Zn3 O3 80.81(14) . . ?
N5 Zn3 O3 85.51(16) . . ?
N11 Zn3 O3 108.10(17) . . ?
O4 Zn3 N6 98.70(17) . . ?
N5 Zn3 N6 77.49(17) . . ?
N11 Zn3 N6 99.39(18) . . ?
O3 Zn3 N6 152.06(15) . . ?
O6 Zn4 N7 138.81(17) . . ?
O6 Zn4 O5 80.74(14) . . ?
N7 Zn4 O5 85.73(15) . . ?
O6 Zn4 N12 104.77(18) . . ?
N7 Zn4 N12 116.08(18) . . ?
O5 Zn4 N12 102.10(17) . . ?
O6 Zn4 N8 101.32(16) . . ?
N7 Zn4 N8 77.45(17) . . ?
O5 Zn4 N8 156.60(17) . . ?
N12 Zn4 N8 99.88(17) . . ?
N1 O1 Zn2 109.3(3) . . ?
N1 O1 Yb1 124.4(3) . . ?
Zn2 O1 Yb1 123.50(15) . . ?
C1 O2 Zn2 109.9(3) . . ?
N3 O3 Zn3 110.0(3) . . ?
N3 O3 Yb1 124.2(3) . . ?
Zn3 O3 Yb1 124.28(16) . . ?
C11 O4 Zn3 109.5(3) . . ?
N5 O5 Zn4 110.0(3) . . ?
N5 O5 Yb1 123.3(3) . . ?
Zn4 O5 Yb1 123.96(16) . . ?
C21 O6 Zn4 109.5(3) . . ?
N7 O7 Zn1 110.6(3) . . ?
N7 O7 Yb1 123.8(3) . . ?
Zn1 O7 Yb1 124.57(16) . . ?
C31 O8 Zn1 109.5(3) . . ?
C79 O9 Yb1 126.4(4) . . ?
C80 O10 Yb1 123.5(4) . . ?
C83 O11 Yb1 129.0(3) . . ?
C86 O12 Yb1 125.4(4) . . ?
C1 N1 O1 115.7(4) . . ?
C1 N1 Zn1 117.9(3) . . ?
O1 N1 Zn1 124.4(3) . . ?
C2 N2 C10 119.1(5) . . ?
C2 N2 Zn1 112.0(3) . . ?
C10 N2 Zn1 128.9(3) . . ?
C11 N3 O3 114.0(4) . . ?
C11 N3 Zn2 119.1(4) . . ?
O3 N3 Zn2 125.5(3) . . ?
C12 N4 C20 119.6(5) . . ?
C12 N4 Zn2 111.6(4) . . ?
C20 N4 Zn2 128.5(4) . . ?
C21 N5 O5 113.6(4) . . ?
C21 N5 Zn3 119.0(4) . . ?
O5 N5 Zn3 124.9(3) . . ?
C22 N6 C30 117.9(5) . . ?
C22 N6 Zn3 111.8(3) . . ?
C30 N6 Zn3 130.1(4) . . ?
C31 N7 O7 112.8(4) . . ?
C31 N7 Zn4 119.3(4) . . ?
O7 N7 Zn4 125.6(3) . . ?
C32 N8 C40 118.8(5) . . ?
C32 N8 Zn4 110.4(3) . . ?
C40 N8 Zn4 130.9(4) . . ?
C49 N9 C41 118.5(5) . . ?
C49 N9 Zn1 122.1(4) . . ?
C41 N9 Zn1 119.3(4) . . ?
C58 N10 C50 119.3(6) . . ?
C58 N10 Zn2 120.3(4) . . ?
C50 N10 Zn2 120.3(4) . . ?
C67 N11 C59 118.9(5) . . ?
C67 N11 Zn3 121.5(4) . . ?
C59 N11 Zn3 119.5(4) . . ?
C76 N12 C68 118.9(5) . . ?
C76 N12 Zn4 121.0(4) . . ?
C68 N12 Zn4 120.0(4) . . ?
C79 N13 C77 121.9(5) . . ?
C79 N13 C78 121.8(5) . . ?
C77 N13 C78 116.1(5) . . ?
C80 N14 C81 122.8(5) . . ?
C80 N14 C82 119.1(6) . . ?
C81 N14 C82 117.8(5) . . ?
C83 N15 C84 121.2(5) . . ?
C83 N15 C85 121.9(5) . . ?
C84 N15 C85 116.7(5) . . ?
C86 N16 C88 119.9(5) . . ?
C86 N16 C87 122.1(5) . . ?
C88 N16 C87 117.9(5) . . ?
N1 C1 O2 124.3(5) . . ?
N1 C1 C2 115.5(4) . . ?
O2 C1 C2 120.1(5) . . ?
N2 C2 C3 122.5(5) . . ?
N2 C2 C1 115.7(5) . . ?
C3 C2 C1 121.8(4) . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 123.1(5) . . ?
C4 C5 C10 117.6(5) . . ?
C6 C5 C10 119.3(5) . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.5(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 118.9(5) . . ?
N2 C10 C5 121.3(5) . . ?
C9 C10 C5 119.9(5) . . ?
O4 C11 N3 125.6(5) . . ?
O4 C11 C12 120.3(5) . . ?
N3 C11 C12 114.1(5) . . ?
N4 C12 C13 122.6(5) . . ?
N4 C12 C11 116.6(5) . . ?
C13 C12 C11 120.7(5) . . ?
C14 C13 C12 119.2(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 123.5(6) . . ?
C14 C15 C20 118.4(5) . . ?
C16 C15 C20 118.1(6) . . ?
C17 C16 C15 121.1(6) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 121.0(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 119.5(7) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
N4 C20 C19 120.2(5) . . ?
N4 C20 C15 120.2(5) . . ?
C19 C20 C15 119.5(5) . . ?
O6 C21 N5 126.2(5) . . ?
O6 C21 C22 120.0(5) . . ?
N5 C21 C22 113.8(4) . . ?
N6 C22 C23 122.7(5) . . ?
N6 C22 C21 116.4(5) . . ?
C23 C22 C21 120.8(5) . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C30 C25 C26 119.2(6) . . ?
C30 C25 C24 117.0(5) . . ?
C26 C25 C24 123.7(6) . . ?
C27 C26 C25 121.2(7) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 121.5(6) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 118.3(7) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
N6 C30 C25 122.7(5) . . ?
N6 C30 C29 117.3(6) . . ?
C25 C30 C29 120.0(5) . . ?
O8 C31 N7 126.3(5) . . ?
O8 C31 C32 119.3(4) . . ?
N7 C31 C32 114.3(5) . . ?
N8 C32 C33 123.1(5) . . ?
N8 C32 C31 117.1(4) . . ?
C33 C32 C31 119.8(5) . . ?
C34 C33 C32 117.7(6) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C33 C34 C35 121.3(5) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 124.2(5) . . ?
C36 C35 C40 118.4(6) . . ?
C34 C35 C40 117.4(5) . . ?
C37 C36 C35 121.6(6) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 120.6(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 119.4(7) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 C38 120.3(6) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
N8 C40 C39 118.6(5) . . ?
N8 C40 C35 121.7(6) . . ?
C39 C40 C35 119.7(5) . . ?
C42 C41 N9 122.1(6) . . ?
C42 C41 H41 119.0 . . ?
N9 C41 H41 119.0 . . ?
C41 C42 C43 120.4(6) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C48 118.5(5) . . ?
C42 C43 C44 124.6(6) . . ?
C48 C43 C44 116.9(6) . . ?
C45 C44 C43 120.9(8) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 121.8(8) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C47 120.9(9) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C48 118.5(8) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C47 C48 C43 121.0(6) . . ?
C47 C48 C49 122.5(6) . . ?
C43 C48 C49 116.6(6) . . ?
N9 C49 C48 124.0(5) . . ?
N9 C49 H49 118.0 . . ?
C48 C49 H49 118.0 . . ?
N10 C50 C51 122.7(6) . . ?
N10 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
C50 C51 C52 120.0(7) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 123.1(8) . . ?
C51 C52 C57 117.6(7) . . ?
C53 C52 C57 119.3(7) . . ?
C54 C53 C52 117.9(9) . . ?
C54 C53 H53 121.1 . . ?
C52 C53 H53 121.1 . . ?
C55 C54 C53 122.6(9) . . ?
C55 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C54 C55 C56 122.9(8) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C55 C56 C57 116.1(9) . . ?
C55 C56 H56 122.0 . . ?
C57 C56 H56 122.0 . . ?
C58 C57 C52 118.4(6) . . ?
C58 C57 C56 120.4(7) . . ?
C52 C57 C56 121.2(7) . . ?
N10 C58 C57 121.9(6) . . ?
N10 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C60 C59 N11 121.5(6) . . ?
C60 C59 H59 119.3 . . ?
N11 C59 H59 119.3 . . ?
C59 C60 C61 120.9(5) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C66 117.9(5) . . ?
C60 C61 C62 124.2(5) . . ?
C66 C61 C62 117.8(6) . . ?
C63 C62 C61 119.8(6) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 C64 121.5(6) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C63 C64 C65 121.7(7) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C64 C65 C66 119.0(7) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
C65 C66 C67 123.3(6) . . ?
C65 C66 C61 120.1(6) . . ?
C67 C66 C61 116.5(6) . . ?
N11 C67 C66 124.3(5) . . ?
N11 C67 H67 117.8 . . ?
C66 C67 H67 117.8 . . ?
C69 C68 N12 122.4(6) . . ?
C69 C68 H68 118.8 . . ?
N12 C68 H68 118.8 . . ?
C68 C69 C70 119.4(6) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C69 C70 C75 119.1(6) . . ?
C69 C70 C71 124.0(7) . . ?
C75 C70 C71 116.9(7) . . ?
C72 C71 C70 120.2(8) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C73 121.9(8) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 H72 119.1 . . ?
C72 C73 C74 121.1(8) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
C73 C74 C75 118.1(8) . . ?
C73 C74 H74 120.9 . . ?
C75 C74 H74 120.9 . . ?
C70 C75 C76 117.1(6) . . ?
C70 C75 C74 121.8(6) . . ?
C76 C75 C74 121.1(6) . . ?
N12 C76 C75 123.0(6) . . ?
N12 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
N13 C77 H77A 109.5 . . ?
N13 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N13 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N13 C78 H78A 109.5 . . ?
N13 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N13 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O9 C79 N13 123.3(6) . . ?
O10 C80 N14 123.1(6) . . ?
O10 C80 H80 118.4 . . ?
N14 C80 H80 118.4 . . ?
N14 C81 H81A 109.5 . . ?
N14 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N14 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N14 C82 H82A 109.5 . . ?
N14 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N14 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O11 C83 N15 124.4(5) . . ?
O11 C83 H83 117.8 . . ?
N15 C83 H83 117.8 . . ?
N15 C84 H84A 109.5 . . ?
N15 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N15 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N15 C85 H85A 109.5 . . ?
N15 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N15 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O12 C86 N16 123.5(5) . . ?
O12 C86 H86 118.2 . . ?
N16 C86 H86 118.2 . . ?
N16 C87 H87A 109.5 . . ?
N16 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N16 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N16 C88 H88A 109.5 . . ?
N16 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N16 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
F2 C89 F3 106.7(7) . . ?
F2 C89 F1 108.6(6) . . ?
F3 C89 F1 107.3(6) . . ?
F2 C89 S1 113.0(5) . . ?
F3 C89 S1 112.0(6) . . ?
F1 C89 S1 109.0(6) . . ?
O15 S1 O13 116.0(3) . . ?
O15 S1 O14 113.9(3) . . ?
O13 S1 O14 115.3(3) . . ?
O15 S1 C89 103.5(4) . . ?
O13 S1 C89 103.0(3) . . ?
O14 S1 C89 102.7(4) . . ?
F5 C90 F4 107.9(6) . . ?
F5 C90 F6 106.4(7) . . ?
F4 C90 F6 106.3(6) . . ?
F5 C90 S2 112.4(5) . . ?
F4 C90 S2 111.8(5) . . ?
F6 C90 S2 111.7(5) . . ?
O18 S2 O16 116.0(3) . . ?
O18 S2 O17 115.0(3) . . ?
O16 S2 O17 114.4(3) . . ?
O18 S2 C90 102.0(3) . . ?
O16 S2 C90 103.3(3) . . ?
O17 S2 C90 103.7(3) . . ?
F8 C91 F9 114.8(10) . . ?
F8 C91 F7 106.3(9) . . ?
F9 C91 F7 104.7(9) . . ?
F8 C91 S3 114.9(8) . . ?
F9 C91 S3 111.9(8) . . ?
F7 C91 S3 102.8(8) . . ?
O21 S3 O19 105.2(8) . . ?
O21 S3 O20 121.0(9) . . ?
O19 S3 O20 102.6(7) . . ?
O21 S3 C91 108.0(6) . . ?
O19 S3 C91 106.1(6) . . ?
O20 S3 C91 112.6(7) . . ?
C92 N17 C94 122.7(8) . . ?
C92 N17 C93 122.1(7) . . ?
C94 N17 C93 115.1(8) . . ?
O22 C92 N17 124.3(8) . . ?
O22 C92 H92 117.9 . . ?
N17 C92 H92 117.9 . . ?
N17 C93 H93A 109.5 . . ?
N17 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N17 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N17 C94 H94A 109.5 . . ?
N17 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N17 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C95 N18 C97 120.5(6) . . ?
C95 N18 C96 121.4(6) . . ?
C97 N18 C96 118.2(7) . . ?
O23 C95 N18 124.3(7) . . ?
O23 C95 H95 117.8 . . ?
N18 C95 H95 117.8 . . ?
N18 C96 H96A 109.5 . . ?
N18 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
N18 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N18 C97 H97A 109.5 . . ?
N18 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N18 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C100 N19 C99 138.4(16) . . ?
C100 N19 C98 123.3(14) . . ?
C99 N19 C98 98.2(11) . . ?
N19 C98 H98A 109.5 . . ?
N19 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N19 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N19 C99 H99A 109.5 . . ?
N19 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N19 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N19 C100 O24 136.1(19) . . ?
N19 C100 H100 111.9 . . ?
O24 C100 H100 111.9 . . ?

_refine_diff_density_max         2.289
_refine_diff_density_min         -2.748
_refine_diff_density_rms         0.135

_shelxl_version_number           2013-2



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF/Ether'
_exptl_crystal_preparation       'Magnetic properties, Luminescent'
