# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20
_database_code_depnum_ccdc_archive 'CCDC 2012226'
loop_
_audit_author_name
_audit_author_address
'He-Rui Wen'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
  '[YbZn2(C22H284N2)2(H2O)4](ClO4)3(H2O)5'    
;
_chemical_name_common            '[YbZn2(C22H284N2)2(H2O)4](ClO4)3(H2O)5'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '[YbZn2(C22H284N2)2(H2O)4](ClO4)3(H2O)5'
_chemical_formula_sum            'C44 H74 Cl3 N4 O29 Yb Zn2'
_chemical_formula_weight         1533.20

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   C222(1)

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

_cell_length_a                   16.8699(5)
_cell_length_b                   19.1131(5)
_cell_length_c                   18.5423(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5978.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5100
_cell_measurement_theta_min      3.9400
_cell_measurement_theta_max      27.7360

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3116
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.82686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7963
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5065
_reflns_number_gt                4580
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_chemical_absolute_configuration S
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0601P)²+3.2863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(13)
_refine_ls_number_reflns         5065
_refine_ls_number_parameters     389
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.008

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.701123(9) 0.5000 0.5000 0.04056(4) Uani 1 2 d S . .
Zn1 Zn 0.66753(2) 0.358085(17) 0.391249(19) 0.04013(9) Uani 1 1 d . . .
Cl1 Cl 0.68796(9) 0.74723(6) 0.32624(6) 0.0981(4) Uani 1 1 d . . .
Cl2 Cl 0.5000 0.16669(15) 0.2500 0.1258(9) Uani 1 2 d S . .
O3 O 0.75431(12) 0.40755(10) 0.44523(12) 0.0450(6) Uani 1 1 d . . .
O4 O 0.51783(13) 0.54784(11) 0.37995(15) 0.0568(7) Uani 1 1 d . . .
O2 O 0.60332(12) 0.44258(10) 0.44092(13) 0.0472(6) Uani 1 1 d . . .
O1 O 0.82805(14) 0.52507(10) 0.42687(14) 0.0565(7) Uani 1 1 d . . .
O1W O 0.67191(15) 0.57185(11) 0.40368(14) 0.0634(8) Uani 1 1 d . . .
H1WA H 0.7012 0.6080 0.4052 0.095 Uiso 1 1 d R . .
H1WB H 0.6250 0.5876 0.4083 0.095 Uiso 1 1 d R . .
O2W O 0.6522(2) 0.39341(15) 0.29075(15) 0.0989(11) Uani 1 1 d . . .
H2WA H 0.6484 0.4381 0.2901 0.148 Uiso 1 1 d R . .
H2WB H 0.6942 0.3850 0.2664 0.148 Uiso 1 1 d R . .
O6 O 0.7248(4) 0.8001(3) 0.2945(3) 0.2108(17) Uani 1 1 d U . .
O7 O 0.6716(6) 0.7007(3) 0.2737(3) 0.271(4) Uani 1 1 d U . .
O8 O 0.7202(4) 0.7185(2) 0.3872(2) 0.178(2) Uani 1 1 d . . .
O5 O 0.6179(6) 0.7705(4) 0.3502(5) 0.2888(19) Uani 1 1 d U . .
O10 O 0.5654(3) 0.1229(2) 0.2690(3) 0.184(2) Uani 1 1 d . . .
O9 O 0.5205(3) 0.2064(2) 0.1887(2) 0.155(2) Uani 1 1 d . . .
O3W O 0.5000 0.3621(6) 0.2500 0.223(5) Uani 1 2 d SG . .
H3W H 0.4502 0.3575 0.2453 0.334 Uiso 1 1 d G . .
O4W O 0.8261(4) 0.4365(3) 0.2266(4) 0.320(5) Uani 1 1 d GDU . .
H4WA H 0.8543 0.4326 0.2644 0.480 Uiso 1 1 d G . .
H4WB H 0.8050 0.4767 0.2300 0.480 Uiso 1 1 d G . .
O5W O 0.7220(4) 0.5417(4) 0.2638(5) 0.400(7) Uani 1 1 d GD . .
H5WA H 0.7379 0.5381 0.2205 0.600 Uiso 1 1 d G . .
H5WB H 0.7590 0.5237 0.2887 0.600 Uiso 1 1 d G . .
N1 N 0.58757(15) 0.28498(12) 0.42836(14) 0.0391(7) Uani 1 1 d . . .
H1 H 0.5565 0.2717 0.3906 0.047 Uiso 1 1 calc R . .
N2 N 0.74222(15) 0.26933(13) 0.37307(15) 0.0445(7) Uani 1 1 d . . .
H2 H 0.7541 0.2681 0.3252 0.053 Uiso 1 1 calc R . .
C7 C 0.53574(17) 0.31443(15) 0.48462(18) 0.0448(10) Uani 1 1 d . . .
H7A H 0.5676 0.3314 0.5245 0.054 Uiso 1 1 calc R . .
H7B H 0.5005 0.2784 0.5027 0.054 Uiso 1 1 calc R . .
C12 C 0.9365(2) 0.3405(2) 0.3650(2) 0.0652(12) Uani 1 1 d . . .
H12 H 0.9600 0.2986 0.3512 0.078 Uiso 1 1 calc R . .
C1 C 0.47768(17) 0.48837(18) 0.40091(18) 0.0506(10) Uani 1 1 d . . .
C2 C 0.52418(17) 0.43439(15) 0.43270(18) 0.0413(9) Uani 1 1 d . . .
C6 C 0.39741(18) 0.47956(17) 0.3915(2) 0.0618(12) Uani 1 1 d . . .
H6 H 0.3671 0.5149 0.3708 0.074 Uiso 1 1 calc R . .
C15 C 0.81817(18) 0.27498(16) 0.41366(19) 0.0480(9) Uani 1 1 d . . .
H15A H 0.8515 0.2352 0.4020 0.058 Uiso 1 1 calc R . .
H15B H 0.8071 0.2735 0.4650 0.058 Uiso 1 1 calc R . .
C3 C 0.48809(18) 0.37346(15) 0.45371(18) 0.0424(9) Uani 1 1 d . . .
C14 C 0.9428(2) 0.4659(2) 0.3748(2) 0.0647(12) Uani 1 1 d . . .
H14 H 0.9708 0.5074 0.3686 0.078 Uiso 1 1 calc R . .
C11 C 0.8614(2) 0.34023(16) 0.39660(19) 0.0501(10) Uani 1 1 d . . .
C4 C 0.40585(19) 0.36381(18) 0.4407(2) 0.0521(10) Uani 1 1 d . . .
H4 H 0.3825 0.3209 0.4512 0.062 Uiso 1 1 calc R . .
C19 C 0.6331(3) 0.09645(17) 0.4865(3) 0.0818(15) Uani 1 1 d . . .
H19A H 0.5978 0.0576 0.4965 0.098 Uiso 1 1 calc R . .
H19B H 0.6662 0.1037 0.5286 0.098 Uiso 1 1 calc R . .
C5 C 0.3611(2) 0.4160(2) 0.4135(2) 0.0689(13) Uani 1 1 d . . .
H5 H 0.3066 0.4103 0.4092 0.083 Uiso 1 1 calc R . .
C22 C 0.6936(2) 0.20608(14) 0.39004(17) 0.0444(8) Uani 1 1 d . . .
H22 H 0.6613 0.1968 0.3472 0.053 Uiso 1 1 calc R . .
C17 C 0.6355(2) 0.22331(15) 0.45123(18) 0.0433(9) Uani 1 1 d . . .
H17 H 0.6667 0.2371 0.4935 0.052 Uiso 1 1 calc R . .
C21 C 0.7402(2) 0.13983(16) 0.4047(2) 0.0629(11) Uani 1 1 d . . .
H21A H 0.7720 0.1284 0.3627 0.076 Uiso 1 1 calc R . .
H21B H 0.7758 0.1476 0.4450 0.076 Uiso 1 1 calc R . .
C20 C 0.6852(3) 0.07865(17) 0.4219(3) 0.0815(16) Uani 1 1 d . . .
H20A H 0.7165 0.0373 0.4324 0.098 Uiso 1 1 calc R . .
H20B H 0.6521 0.0686 0.3804 0.098 Uiso 1 1 calc R . .
C13 C 0.9756(2) 0.4025(2) 0.3542(3) 0.0752(14) Uani 1 1 d . . .
H13 H 1.0253 0.4020 0.3326 0.090 Uiso 1 1 calc R . .
C8 C 0.4728(3) 0.60264(19) 0.3467(3) 0.0798(15) Uani 1 1 d . . .
H8A H 0.4408 0.5834 0.3088 0.120 Uiso 1 1 calc R . .
H8B H 0.5083 0.6370 0.3270 0.120 Uiso 1 1 calc R . .
H8C H 0.4393 0.6243 0.3821 0.120 Uiso 1 1 calc R . .
C18 C 0.5851(2) 0.16112(16) 0.4725(2) 0.0615(12) Uani 1 1 d . . .
H18A H 0.5553 0.1728 0.5156 0.074 Uiso 1 1 calc R . .
H18B H 0.5474 0.1516 0.4342 0.074 Uiso 1 1 calc R . .
C10 C 0.82701(19) 0.40473(16) 0.41620(17) 0.0436(9) Uani 1 1 d . . .
C9 C 0.86772(19) 0.46636(17) 0.4047(2) 0.0515(10) Uani 1 1 d . . .
C16 C 0.8617(3) 0.5931(2) 0.4097(3) 0.0820(15) Uani 1 1 d . . .
H16A H 0.8277 0.6293 0.4280 0.123 Uiso 1 1 calc R . .
H16B H 0.8666 0.5978 0.3584 0.123 Uiso 1 1 calc R . .
H16C H 0.9132 0.5972 0.4316 0.123 Uiso 1 1 calc R . .


_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 2.227(2) . ?
Yb1 O3 2.227(2) 4_566 ?
Yb1 O2 2.264(2) . ?
Yb1 O2 2.264(2) 4_566 ?
Yb1 O1W 2.306(2) . ?
Yb1 O1W 2.306(2) 4_566 ?
Yb1 O1 2.579(2) 4_566 ?
Yb1 O1 2.579(2) . ?
Yb1 C10 3.200(3) 4_566 ?
Yb1 C10 3.200(3) . ?
Yb1 Zn1 3.4270(3) . ?
Yb1 Zn1 3.4270(3) 4_566 ?
Yb1 H1WA 2.7119 . ?
Yb1 H1WB 2.7090 . ?
Zn1 O2W 1.999(3) . ?
Zn1 O3 2.010(2) . ?
Zn1 N1 2.060(2) . ?
Zn1 N2 2.140(3) . ?
Zn1 O2 2.152(2) . ?
Cl1 O6 1.323(6) . ?
Cl1 O7 1.347(6) . ?
Cl1 O5 1.339(10) . ?
Cl1 O8 1.369(5) . ?
Cl2 O9 1.410(5) 3_655 ?
Cl2 O9 1.410(5) . ?
Cl2 O10 1.428(5) 3_655 ?
Cl2 O10 1.428(5) . ?
O3 C10 1.340(4) . ?
O4 C1 1.379(4) . ?
O4 C8 1.433(5) . ?
O2 C2 1.353(4) . ?
O1 C9 1.370(4) . ?
O1 C16 1.455(4) . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8504 . ?
O2W H2WA 0.8564 . ?
O2W H2WB 0.8558 . ?
O3W H3W 0.8497 . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8501 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8499 . ?
N1 C7 1.473(4) . ?
N1 C17 1.491(4) . ?
N1 H1 0.9100 . ?
N2 C15 1.490(4) . ?
N2 C22 1.494(4) . ?
N2 H2 0.9100 . ?
C7 C3 1.499(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 C13 1.371(6) . ?
C12 C11 1.395(5) . ?
C12 H12 0.9300 . ?
C1 C6 1.376(4) . ?
C1 C2 1.424(4) . ?
C2 C3 1.371(4) . ?
C6 C5 1.421(5) . ?
C6 H6 0.9300 . ?
C15 C11 1.479(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C3 C4 1.420(4) . ?
C14 C13 1.386(6) . ?
C14 C9 1.383(5) . ?
C14 H14 0.9300 . ?
C11 C10 1.410(4) . ?
C4 C5 1.348(5) . ?
C4 H4 0.9300 . ?
C19 C18 1.500(5) . ?
C19 C20 1.525(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C5 H5 0.9300 . ?
C22 C21 1.514(4) . ?
C22 C17 1.536(5) . ?
C22 H22 0.9800 . ?
C17 C18 1.513(4) . ?
C17 H17 0.9800 . ?
C21 C20 1.526(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C13 H13 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C10 C9 1.380(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
O3 Yb1 O3 132.47(11) . 4_566 ?
O3 Yb1 O2 71.84(7) . . ?
O3 Yb1 O2 154.01(7) 4_566 . ?
O3 Yb1 O2 154.01(7) . 4_566 ?
O3 Yb1 O2 71.84(7) 4_566 4_566 ?
O2 Yb1 O2 86.45(11) . 4_566 ?
O3 Yb1 O1W 101.85(8) . . ?
O3 Yb1 O1W 88.10(8) 4_566 . ?
O2 Yb1 O1W 76.01(8) . . ?
O2 Yb1 O1W 86.00(8) 4_566 . ?
O3 Yb1 O1W 88.10(8) . 4_566 ?
O3 Yb1 O1W 101.85(8) 4_566 4_566 ?
O2 Yb1 O1W 86.00(8) . 4_566 ?
O2 Yb1 O1W 76.01(8) 4_566 4_566 ?
O1W Yb1 O1W 155.32(13) . 4_566 ?
O3 Yb1 O1 75.99(7) . 4_566 ?
O3 Yb1 O1 64.73(7) 4_566 4_566 ?
O2 Yb1 O1 140.28(6) . 4_566 ?
O2 Yb1 O1 116.15(8) 4_566 4_566 ?
O1W Yb1 O1 134.04(8) . 4_566 ?
O1W Yb1 O1 70.10(8) 4_566 4_566 ?
O3 Yb1 O1 64.73(7) . . ?
O3 Yb1 O1 75.99(7) 4_566 . ?
O2 Yb1 O1 116.15(8) . . ?
O2 Yb1 O1 140.28(6) 4_566 . ?
O1W Yb1 O1 70.10(8) . . ?
O1W Yb1 O1 134.04(8) 4_566 . ?
O1 Yb1 O1 67.77(11) 4_566 . ?
O3 Yb1 C10 113.93(8) . 4_566 ?
O3 Yb1 C10 19.88(8) 4_566 4_566 ?
O2 Yb1 C10 173.90(7) . 4_566 ?
O2 Yb1 C10 88.44(8) 4_566 4_566 ?
O1W Yb1 C10 100.31(8) . 4_566 ?
O1W Yb1 C10 96.00(8) 4_566 4_566 ?
O1 Yb1 C10 45.54(7) 4_566 4_566 ?
O1 Yb1 C10 66.34(8) . 4_566 ?
O3 Yb1 C10 19.88(8) . . ?
O3 Yb1 C10 113.93(8) 4_566 . ?
O2 Yb1 C10 88.44(8) . . ?
O2 Yb1 C10 173.90(7) 4_566 . ?
O1W Yb1 C10 96.00(8) . . ?
O1W Yb1 C10 100.31(8) 4_566 . ?
O1 Yb1 C10 66.34(8) 4_566 . ?
O1 Yb1 C10 45.54(7) . . ?
C10 Yb1 C10 96.84(11) 4_566 . ?
O3 Yb1 Zn1 33.93(5) . . ?
O3 Yb1 Zn1 164.37(6) 4_566 . ?
O2 Yb1 Zn1 37.93(5) . . ?
O2 Yb1 Zn1 123.22(5) 4_566 . ?
O1W Yb1 Zn1 88.87(6) . . ?
O1W Yb1 Zn1 87.08(6) 4_566 . ?
O1 Yb1 Zn1 107.43(5) 4_566 . ?
O1 Yb1 Zn1 88.57(5) . . ?
C10 Yb1 Zn1 147.76(6) 4_566 . ?
C10 Yb1 Zn1 51.22(6) . . ?
O3 Yb1 Zn1 164.37(6) . 4_566 ?
O3 Yb1 Zn1 33.93(5) 4_566 4_566 ?
O2 Yb1 Zn1 123.22(5) . 4_566 ?
O2 Yb1 Zn1 37.93(5) 4_566 4_566 ?
O1W Yb1 Zn1 87.08(6) . 4_566 ?
O1W Yb1 Zn1 88.87(6) 4_566 4_566 ?
O1 Yb1 Zn1 88.57(5) 4_566 4_566 ?
O1 Yb1 Zn1 107.43(5) . 4_566 ?
C10 Yb1 Zn1 51.22(6) 4_566 4_566 ?
C10 Yb1 Zn1 147.76(6) . 4_566 ?
Zn1 Yb1 Zn1 160.964(13) . 4_566 ?
O3 Yb1 H1WA 107.9 . . ?
O3 Yb1 H1WA 72.0 4_566 . ?
O2 Yb1 H1WA 93.2 . . ?
O2 Yb1 H1WA 86.8 4_566 . ?
O1W Yb1 H1WA 17.2 . . ?
O1W Yb1 H1WA 162.9 4_566 . ?
O1 Yb1 H1WA 118.8 4_566 . ?
O1 Yb1 H1WA 61.1 . . ?
C10 Yb1 H1WA 83.2 4_566 . ?
C10 Yb1 H1WA 96.8 . . ?
Zn1 Yb1 H1WA 102.8 . . ?
Zn1 Yb1 H1WA 77.2 4_566 . ?
O3 Yb1 H1WB 113.3 . . ?
O3 Yb1 H1WB 89.3 4_566 . ?
O2 Yb1 H1WB 69.5 . . ?
O2 Yb1 H1WB 70.1 4_566 . ?
O1W Yb1 H1WB 17.2 . . ?
O1W Yb1 H1WB 138.8 4_566 . ?
O1 Yb1 H1WB 146.9 4_566 . ?
O1 Yb1 H1WB 87.1 . . ?
C10 Yb1 H1WB 105.5 4_566 . ?
C10 Yb1 H1WB 111.2 . . ?
Zn1 Yb1 H1WB 92.4 . . ?
Zn1 Yb1 H1WB 78.6 4_566 . ?
H1WA Yb1 H1WB 28.7 . . ?
O2W Zn1 O3 113.56(12) . . ?
O2W Zn1 N1 117.10(12) . . ?
O3 Zn1 N1 129.02(10) . . ?
O2W Zn1 N2 101.37(12) . . ?
O3 Zn1 N2 91.29(9) . . ?
N1 Zn1 N2 84.29(10) . . ?
O2W Zn1 O2 94.61(11) . . ?
O3 Zn1 O2 78.49(8) . . ?
N1 Zn1 O2 92.08(9) . . ?
N2 Zn1 O2 163.51(10) . . ?
O2W Zn1 Yb1 107.61(9) . . ?
O3 Zn1 Yb1 38.20(6) . . ?
N1 Zn1 Yb1 116.65(7) . . ?
N2 Zn1 Yb1 128.52(7) . . ?
O2 Zn1 Yb1 40.30(5) . . ?
O6 Cl1 O7 106.2(4) . . ?
O6 Cl1 O5 107.9(5) . . ?
O7 Cl1 O5 106.2(6) . . ?
O6 Cl1 O8 119.1(4) . . ?
O7 Cl1 O8 114.4(4) . . ?
O5 Cl1 O8 102.1(5) . . ?
O9 Cl2 O9 114.8(4) 3_655 . ?
O9 Cl2 O10 108.9(3) 3_655 3_655 ?
O9 Cl2 O10 107.9(3) . 3_655 ?
O9 Cl2 O10 107.9(3) 3_655 . ?
O9 Cl2 O10 108.9(3) . . ?
O10 Cl2 O10 108.3(4) 3_655 . ?
C10 O3 Zn1 116.59(19) . . ?
C10 O3 Yb1 125.72(18) . . ?
Zn1 O3 Yb1 107.87(9) . . ?
C1 O4 C8 117.6(3) . . ?
C2 O2 Zn1 111.21(17) . . ?
C2 O2 Yb1 146.07(19) . . ?
Zn1 O2 Yb1 101.77(8) . . ?
C9 O1 C16 118.4(3) . . ?
C9 O1 Yb1 114.28(18) . . ?
C16 O1 Yb1 127.2(2) . . ?
Yb1 O1W H1WA 109.6 . . ?
Yb1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.5 . . ?
Zn1 O2W H2WA 111.1 . . ?
Zn1 O2W H2WB 108.7 . . ?
H2WA O2W H2WB 103.9 . . ?
H4WA O4W H4WB 104.5 . . ?
H5WA O5W H5WB 104.5 . . ?
C7 N1 C17 115.0(2) . . ?
C7 N1 Zn1 111.47(17) . . ?
C17 N1 Zn1 106.04(18) . . ?
C7 N1 H1 108.0 . . ?
C17 N1 H1 108.0 . . ?
Zn1 N1 H1 108.0 . . ?
C15 N2 C22 115.1(2) . . ?
C15 N2 Zn1 111.67(18) . . ?
C22 N2 Zn1 106.57(18) . . ?
C15 N2 H2 107.7 . . ?
C22 N2 H2 107.7 . . ?
Zn1 N2 H2 107.7 . . ?
N1 C7 C3 109.6(3) . . ?
N1 C7 H7A 109.8 . . ?
C3 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C3 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C6 C1 O4 123.3(3) . . ?
C6 C1 C2 120.4(3) . . ?
O4 C1 C2 116.3(2) . . ?
O2 C2 C3 120.3(3) . . ?
O2 C2 C1 120.4(3) . . ?
C3 C2 C1 119.2(3) . . ?
C1 C6 C5 119.5(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N2 C15 C11 112.1(3) . . ?
N2 C15 H15A 109.2 . . ?
C11 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C11 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 C7 120.7(3) . . ?
C4 C3 C7 119.4(3) . . ?
C13 C14 C9 118.7(3) . . ?
C13 C14 H14 120.6 . . ?
C9 C14 H14 120.6 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 C15 122.7(3) . . ?
C10 C11 C15 118.6(3) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C18 C19 C20 111.0(3) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N2 C22 C21 115.5(3) . . ?
N2 C22 C17 109.4(2) . . ?
C21 C22 C17 112.2(3) . . ?
N2 C22 H22 106.4 . . ?
C21 C22 H22 106.4 . . ?
C17 C22 H22 106.4 . . ?
N1 C17 C18 113.0(3) . . ?
N1 C17 C22 107.8(2) . . ?
C18 C17 C22 112.5(3) . . ?
N1 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C22 C17 H17 107.8 . . ?
C20 C21 C22 111.3(3) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C20 C19 110.1(3) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C12 C13 C14 121.6(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C19 C18 C17 112.9(3) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O3 C10 C9 118.9(3) . . ?
O3 C10 C11 121.0(3) . . ?
C9 C10 C11 120.1(3) . . ?
O3 C10 Yb1 34.40(13) . . ?
C9 C10 Yb1 85.4(2) . . ?
C11 C10 Yb1 153.6(2) . . ?
O1 C9 C10 114.2(3) . . ?
O1 C9 C14 124.9(3) . . ?
C10 C9 C14 120.8(3) . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O9 0.91 2.33 3.208(5) 163.3 3_655
N2 H2 O6 0.91 2.33 3.211(7) 162.9 7_645
N2 H2 O7 0.91 2.57 3.353(7) 144.9 7_645
O1W H1WA O8 0.85 2.16 2.935(5) 151.1 .
O1W H1WB O4 0.85 2.03 2.676(3) 132.1 .
O2W H2WA O5W 0.86 2.39 3.109(8) 142.3 .
O2W H2WB O4W 0.86 2.54 3.272(8) 143.7 .
O2W H2WB O6 0.86 2.40 3.161(7) 147.7 7_645
O3W H3W O2W 0.85 1.98 2.742(4) 149.6 3_655
O4W H4WB O5W 0.85 1.97 2.758(7) 152.8 .
O5W H5WB O4W 0.85 2.32 2.758(7) 112.2 .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_20_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2013206'
loop_
_audit_author_name
_audit_author_address
'Shui-Dong Zhu'
;Jiangxi university of science and technology
China
;
_audit_update_record             
;
2020-06-30 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 '[YbZn2(C22H284N2)2(H2O)4](ClO4)3(H2O)5' 
;
_chemical_name_common            '[YbZn2(C22H284N2)2(H2O)4](ClO4)3(H2O)5'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '[YbZn2(C22H284N2)2(H2O)4](ClO4)3(H2O)5'
_chemical_formula_sum            'C7.33 H10.83 Cl0.50 N0.67 O4.17 Yb0.17 Zn0.33'
_chemical_formula_weight         243.35

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'
Cl Cl 0.1484 0.1585 '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'
Yb Yb -0.3850 5.5486 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   C222(1)

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

_cell_length_a                   16.8234(6)
_cell_length_b                   19.0819(8)
_cell_length_c                   18.4823(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5933.2(4)
_cell_formula_units_Z            24
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.20

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2952
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.78686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45266
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.52
_reflns_number_total             6826
_reflns_number_gt                5722
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_chemical_absolute_configuration R
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0668P)²+33.6533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(16)
_refine_ls_number_reflns         6826
_refine_ls_number_parameters     389
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          6.435
_refine_ls_shift/su_mean         0.144

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.79686(2) 0.0000 0.0000 0.03895(12) Uani 1 2 d S . .
Zn1 Zn 0.83089(5) 0.14192(4) 0.10859(5) 0.03691(19) Uani 1 1 d . . .
C15 C 0.9629(4) 0.1847(4) 0.0157(5) 0.044(2) Uani 1 1 d . . .
H15A H 0.9980 0.2207 -0.0030 0.053 Uiso 1 1 calc R . .
H15B H 0.9310 0.1672 -0.0241 0.053 Uiso 1 1 calc R . .
C3 C 0.5553(5) 0.0341(5) 0.1263(6) 0.057(2) Uani 1 1 d . . .
H3 H 0.5275 -0.0074 0.1335 0.068 Uiso 1 1 calc R . .
C20 C 1.0206(4) 0.0108(5) 0.0984(5) 0.0460(19) Uani 1 1 d . . .
C5 C 0.5609(5) 0.1603(5) 0.1344(5) 0.059(2) Uani 1 1 d . . .
H5 H 0.5374 0.2025 0.1475 0.071 Uiso 1 1 calc R . .
C8 C 0.6820(4) 0.2255(4) 0.0863(5) 0.0450(19) Uani 1 1 d . . .
H8A H 0.6943 0.2267 0.0350 0.054 Uiso 1 1 calc R . .
H8B H 0.6485 0.2656 0.0969 0.054 Uiso 1 1 calc R . .
C9 C 0.8050(5) 0.2940(4) 0.1105(4) 0.0424(16) Uani 1 1 d . . .
H9 H 0.8372 0.3031 0.1537 0.051 Uiso 1 1 calc R . .
C6 C 0.6362(5) 0.1593(4) 0.1026(5) 0.0451(17) Uani 1 1 d . . .
C10 C 0.7589(6) 0.3606(4) 0.0955(6) 0.061(2) Uani 1 1 d . . .
H10A H 0.7265 0.3722 0.1372 0.073 Uiso 1 1 calc R . .
H10B H 0.7236 0.3532 0.0546 0.073 Uiso 1 1 calc R . .
C19 C 1.1017(5) 0.0198(4) 0.1084(6) 0.058(2) Uani 1 1 d . . .
H19 H 1.1319 -0.0154 0.1297 0.069 Uiso 1 1 calc R . .
C17 C 1.0931(5) 0.1344(5) 0.0583(6) 0.058(2) Uani 1 1 d . . .
H17 H 1.1171 0.1768 0.0466 0.069 Uiso 1 1 calc R . .
C18 C 1.1377(5) 0.0829(6) 0.0859(6) 0.066(3) Uani 1 1 d . . .
H18 H 1.1924 0.0886 0.0902 0.080 Uiso 1 1 calc R . .
C16 C 1.0109(4) 0.1265(4) 0.0466(5) 0.0435(17) Uani 1 1 d . . .
C7 C 0.6704(5) 0.0951(4) 0.0845(4) 0.0415(17) Uani 1 1 d . . .
C2 C 0.6301(5) 0.0335(5) 0.0959(5) 0.050(2) Uani 1 1 d . . .
C22 C 1.0238(7) -0.1039(5) 0.1524(7) 0.072(3) Uani 1 1 d . . .
H22A H 1.0472 -0.1327 0.1155 0.107 Uiso 1 1 calc R . .
H22B H 0.9884 -0.1317 0.1813 0.107 Uiso 1 1 calc R . .
H22C H 1.0650 -0.0849 0.1825 0.107 Uiso 1 1 calc R . .
C21 C 0.9742(4) 0.0655(4) 0.0670(4) 0.0385(16) Uani 1 1 d . . .
C14 C 0.8635(5) 0.2763(4) 0.0495(4) 0.0417(17) Uani 1 1 d . . .
H14 H 0.8323 0.2629 0.0069 0.050 Uiso 1 1 calc R . .
C11 C 0.8156(7) 0.4223(4) 0.0787(8) 0.082(4) Uani 1 1 d . . .
H11A H 0.7851 0.4644 0.0689 0.098 Uiso 1 1 calc R . .
H11B H 0.8496 0.4313 0.1200 0.098 Uiso 1 1 calc R . .
C4 C 0.5222(6) 0.0983(6) 0.1460(7) 0.069(3) Uani 1 1 d . . .
H4 H 0.4723 0.0990 0.1677 0.083 Uiso 1 1 calc R . .
C13 C 0.9146(6) 0.3389(4) 0.0287(6) 0.058(2) Uani 1 1 d . . .
H13A H 0.9446 0.3277 -0.0147 0.069 Uiso 1 1 calc R . .
H13B H 0.9523 0.3483 0.0672 0.069 Uiso 1 1 calc R . .
C1 C 0.6348(7) -0.0913(6) 0.0904(8) 0.081(4) Uani 1 1 d . . .
H1A H 0.5856 -0.0958 0.0646 0.122 Uiso 1 1 calc R . .
H1B H 0.6248 -0.0940 0.1415 0.122 Uiso 1 1 calc R . .
H1C H 0.6701 -0.1285 0.0765 0.122 Uiso 1 1 calc R . .
C12 C 0.8646(7) 0.4043(5) 0.0150(8) 0.080(4) Uani 1 1 d . . .
H12A H 0.8994 0.4433 0.0036 0.095 Uiso 1 1 calc R . .
H12B H 0.8302 0.3963 -0.0263 0.095 Uiso 1 1 calc R . .
N2 N 0.9102(4) 0.2152(3) 0.0717(3) 0.0368(13) Uani 1 1 d . . .
H2 H 0.9413 0.2283 0.1097 0.044 Uiso 1 1 calc R . .
N1 N 0.7553(4) 0.2319(3) 0.1271(4) 0.0425(15) Uani 1 1 d . . .
H1 H 0.7428 0.2332 0.1750 0.051 Uiso 1 1 calc R . .
O4 O 0.9807(3) -0.0482(3) 0.1196(4) 0.0538(15) Uani 1 1 d . . .
O2 O 0.7439(3) 0.0927(3) 0.0540(3) 0.0392(12) Uani 1 1 d . . .
O1 O 0.6704(4) -0.0255(3) 0.0737(4) 0.0532(14) Uani 1 1 d . . .
O3 O 0.8943(3) 0.0577(2) 0.0595(3) 0.0398(12) Uani 1 1 d . . .
O9 O 0.5224(9) -0.2085(8) 0.1881(7) 0.154(5) Uani 1 1 d . . .
O2W O 0.8441(6) 0.1056(5) 0.2092(4) 0.092(3) Uani 1 1 d . . .
H2WA H 0.7996 0.1086 0.2328 0.138 Uiso 1 1 d R . .
H2WB H 0.8762 0.1323 0.2338 0.138 Uiso 1 1 d R . .
O5 O 0.7764(8) -0.2182(7) 0.1116(7) 0.133(4) Uani 1 1 d U . .
O7 O 0.8826(18) -0.2711(15) 0.1488(16) 0.294(12) Uani 1 1 d U . .
O10 O 0.4342(10) -0.1241(8) 0.2319(8) 0.159(5) Uani 1 1 d U . .
O6 O 0.7692(11) -0.2967(9) 0.2075(10) 0.198(7) Uani 1 1 d U . .
O8 O 0.8298(13) -0.2013(11) 0.2271(12) 0.215(8) Uani 1 1 d U . .
O1W O 0.8279(4) -0.0729(3) 0.0949(4) 0.0595(16) Uani 1 1 d . . .
H1WA H 0.7932 -0.1058 0.0977 0.089 Uiso 1 1 d R . .
H1WB H 0.8230 -0.0508 0.1351 0.089 Uiso 1 1 d R . .
O3W O 1.0000 0.137(2) 0.2500 0.250(15) Uani 1 2 d SG . .
H3W H 0.9768 0.1761 0.2569 0.375 Uiso 0.50 1 d PG . .
O4W O 0.675(4) 0.058(2) 0.276(4) 0.44(2) Uani 1 1 d GDU . .
H4WA H 0.6723 0.1027 0.2736 0.661 Uiso 1 1 d G . .
H4WB H 0.6326 0.0441 0.2557 0.661 Uiso 1 1 d G . .
O5W O 0.771(3) -0.052(4) 0.2307(18) 0.76(6) Uani 1 1 d GD . .
H5WA H 0.7802 -0.0680 0.2727 1.135 Uiso 1 1 d G . .
H5WB H 0.7297 -0.0266 0.2361 1.135 Uiso 1 1 d G . .
Cl2 Cl 0.5000 -0.1724(4) 0.2500 0.119(2) Uani 1 2 d S . .
Cl1 Cl 0.8096(2) -0.24777(17) 0.17238(18) 0.0947(11) Uani 1 1 d . . .


_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 O2 2.217(5) . ?
Yb1 O2 2.217(5) 3 ?
Yb1 O3 2.260(5) . ?
Yb1 O3 2.260(5) 3 ?
Yb1 O1W 2.300(6) 3 ?
Yb1 O1W 2.300(6) . ?
Yb1 O1 2.572(6) . ?
Yb1 O1 2.572(6) 3 ?
Yb1 C7 3.203(8) 3 ?
Yb1 C7 3.203(8) . ?
Yb1 Zn1 3.4190(8) 3 ?
Yb1 Zn1 3.4190(8) . ?
Yb1 H1WA 2.7096 . ?
Yb1 H1WB 2.7143 . ?
Zn1 O2W 1.997(7) . ?
Zn1 O2 2.011(5) . ?
Zn1 N2 2.050(6) . ?
Zn1 O3 2.132(5) . ?
Zn1 N1 2.164(6) . ?
C15 N2 1.481(9) . ?
C15 C16 1.487(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C3 C2 1.378(12) . ?
C3 C4 1.395(14) . ?
C3 H3 0.9300 . ?
C20 O4 1.367(10) . ?
C20 C19 1.387(11) . ?
C20 C21 1.427(11) . ?
C5 C4 1.366(14) . ?
C5 C6 1.396(12) . ?
C5 H5 0.9300 . ?
C8 N1 1.452(10) . ?
C8 C6 1.510(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.482(10) . ?
C9 C10 1.516(10) . ?
C9 C14 1.533(11) . ?
C9 H9 0.9800 . ?
C6 C7 1.395(11) . ?
C10 C11 1.547(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C19 C18 1.411(13) . ?
C19 H19 0.9300 . ?
C17 C18 1.338(14) . ?
C17 C16 1.408(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C16 C21 1.370(11) . ?
C7 O2 1.360(9) . ?
C7 C2 1.373(11) . ?
C2 O1 1.378(10) . ?
C22 O4 1.424(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 O3 1.359(9) . ?
C14 N2 1.464(10) . ?
C14 C13 1.521(11) . ?
C14 H14 0.9800 . ?
C11 C12 1.476(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 H4 0.9300 . ?
C13 C12 1.527(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C1 O1 1.425(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N2 H2 0.9100 . ?
N1 H1 0.9100 . ?
O9 Cl2 1.387(12) . ?
O2W H2WA 0.8697 . ?
O2W H2WB 0.8704 . ?
O5 Cl1 1.376(13) . ?
O7 Cl1 1.38(3) . ?
O10 Cl2 1.479(16) . ?
O6 Cl1 1.325(19) . ?
O8 Cl1 1.39(2) . ?
O1W H1WA 0.8584 . ?
O1W H1WB 0.8584 . ?
O3W H3W 0.8499 . ?
O4W H4WA 0.8498 . ?
O4W H4WB 0.8499 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8498 . ?
Cl2 O9 1.387(12) 4_655 ?
Cl2 O10 1.479(16) 4_655 ?

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
O2 Yb1 O2 132.6(3) . 3 ?
O2 Yb1 O3 71.58(17) . . ?
O2 Yb1 O3 153.99(17) 3 . ?
O2 Yb1 O3 153.99(17) . 3 ?
O2 Yb1 O3 71.58(17) 3 3 ?
O3 Yb1 O3 87.0(3) . 3 ?
O2 Yb1 O1W 87.2(2) . 3 ?
O2 Yb1 O1W 103.3(2) 3 3 ?
O3 Yb1 O1W 84.9(2) . 3 ?
O3 Yb1 O1W 76.1(2) 3 3 ?
O2 Yb1 O1W 103.3(2) . . ?
O2 Yb1 O1W 87.2(2) 3 . ?
O3 Yb1 O1W 76.1(2) . . ?
O3 Yb1 O1W 84.9(2) 3 . ?
O1W Yb1 O1W 153.8(3) 3 . ?
O2 Yb1 O1 65.22(17) . . ?
O2 Yb1 O1 75.82(19) 3 . ?
O3 Yb1 O1 115.8(2) . . ?
O3 Yb1 O1 139.91(16) 3 . ?
O1W Yb1 O1 134.9(2) 3 . ?
O1W Yb1 O1 70.7(2) . . ?
O2 Yb1 O1 75.82(19) . 3 ?
O2 Yb1 O1 65.22(17) 3 3 ?
O3 Yb1 O1 139.91(16) . 3 ?
O3 Yb1 O1 115.8(2) 3 3 ?
O1W Yb1 O1 70.7(2) 3 3 ?
O1W Yb1 O1 134.9(2) . 3 ?
O1 Yb1 O1 68.5(3) . 3 ?
O2 Yb1 C7 113.87(19) . 3 ?
O2 Yb1 C7 20.26(19) 3 3 ?
O3 Yb1 C7 174.24(18) . 3 ?
O3 Yb1 C7 88.20(19) 3 3 ?
O1W Yb1 C7 97.0(2) 3 3 ?
O1W Yb1 C7 100.4(2) . 3 ?
O1 Yb1 C7 66.5(2) . 3 ?
O1 Yb1 C7 45.57(18) 3 3 ?
O2 Yb1 C7 20.26(19) . . ?
O2 Yb1 C7 113.87(19) 3 . ?
O3 Yb1 C7 88.20(19) . . ?
O3 Yb1 C7 174.24(18) 3 . ?
O1W Yb1 C7 100.4(2) 3 . ?
O1W Yb1 C7 97.0(2) . . ?
O1 Yb1 C7 45.57(18) . . ?
O1 Yb1 C7 66.5(2) 3 . ?
C7 Yb1 C7 96.8(3) 3 . ?
O2 Yb1 Zn1 164.40(14) . 3 ?
O2 Yb1 Zn1 34.05(13) 3 3 ?
O3 Yb1 Zn1 123.35(12) . 3 ?
O3 Yb1 Zn1 37.55(12) 3 3 ?
O1W Yb1 Zn1 89.62(17) 3 3 ?
O1W Yb1 Zn1 86.02(18) . 3 ?
O1 Yb1 Zn1 107.41(12) . 3 ?
O1 Yb1 Zn1 88.72(13) 3 3 ?
C7 Yb1 Zn1 51.40(14) 3 3 ?
C7 Yb1 Zn1 147.82(14) . 3 ?
O2 Yb1 Zn1 34.05(13) . . ?
O2 Yb1 Zn1 164.40(14) 3 . ?
O3 Yb1 Zn1 37.55(12) . . ?
O3 Yb1 Zn1 123.35(12) 3 . ?
O1W Yb1 Zn1 86.02(18) 3 . ?
O1W Yb1 Zn1 89.62(17) . . ?
O1 Yb1 Zn1 88.72(13) . . ?
O1 Yb1 Zn1 107.41(12) 3 . ?
C7 Yb1 Zn1 147.82(14) 3 . ?
C7 Yb1 Zn1 51.40(14) . . ?
Zn1 Yb1 Zn1 160.72(3) 3 . ?
O2 Yb1 H1WA 106.6 . . ?
O2 Yb1 H1WA 72.3 3 . ?
O3 Yb1 H1WA 93.2 . . ?
O3 Yb1 H1WA 88.7 3 . ?
O1W Yb1 H1WA 164.7 3 . ?
O1W Yb1 H1WA 17.4 . . ?
O1 Yb1 H1WA 59.1 . . ?
O1 Yb1 H1WA 118.4 3 . ?
C7 Yb1 H1WA 83.6 3 . ?
C7 Yb1 H1WA 94.7 . . ?
Zn1 Yb1 H1WA 78.8 3 . ?
Zn1 Yb1 H1WA 101.7 . . ?
O2 Yb1 H1WB 86.3 . . ?
O2 Yb1 H1WB 101.2 3 . ?
O3 Yb1 H1WB 67.0 . . ?
O3 Yb1 H1WB 99.0 3 . ?
O1W Yb1 H1WB 151.8 3 . ?
O1W Yb1 H1WB 17.3 . . ?
O1 Yb1 H1WB 65.1 . . ?
O1 Yb1 H1WB 133.5 3 . ?
C7 Yb1 H1WB 110.7 3 . ?
C7 Yb1 H1WB 82.0 . . ?
Zn1 Yb1 H1WB 103.3 3 . ?
Zn1 Yb1 H1WB 73.5 . . ?
H1WA Yb1 H1WB 28.9 . . ?
O2W Zn1 O2 112.7(3) . . ?
O2W Zn1 N2 118.3(4) . . ?
O2 Zn1 N2 128.7(2) . . ?
O2W Zn1 O3 94.5(3) . . ?
O2 Zn1 O3 78.35(19) . . ?
N2 Zn1 O3 92.7(2) . . ?
O2W Zn1 N1 101.2(3) . . ?
O2 Zn1 N1 91.3(2) . . ?
N2 Zn1 N1 83.9(2) . . ?
O3 Zn1 N1 163.7(2) . . ?
O2W Zn1 Yb1 106.9(3) . . ?
O2 Zn1 Yb1 38.13(14) . . ?
N2 Zn1 Yb1 117.00(18) . . ?
O3 Zn1 Yb1 40.24(13) . . ?
N1 Zn1 Yb1 128.55(18) . . ?
N2 C15 C16 110.5(7) . . ?
N2 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N2 C15 H15B 109.6 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C2 C3 C4 118.6(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
O4 C20 C19 123.1(7) . . ?
O4 C20 C21 116.7(6) . . ?
C19 C20 C21 120.1(8) . . ?
C4 C5 C6 119.2(8) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N1 C8 C6 113.6(7) . . ?
N1 C8 H8A 108.8 . . ?
C6 C8 H8A 108.9 . . ?
N1 C8 H8B 108.8 . . ?
C6 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C10 114.8(7) . . ?
N1 C9 C14 109.8(6) . . ?
C10 C9 C14 112.3(7) . . ?
N1 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
C14 C9 H9 106.4 . . ?
C7 C6 C5 119.1(8) . . ?
C7 C6 C8 118.5(7) . . ?
C5 C6 C8 122.4(7) . . ?
C9 C10 C11 111.0(8) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C20 C19 C18 119.3(8) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.4 . . ?
C18 C17 C16 122.1(9) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 119.8(8) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C21 C16 C17 119.4(8) . . ?
C21 C16 C15 119.6(7) . . ?
C17 C16 C15 120.8(7) . . ?
O2 C7 C2 119.0(7) . . ?
O2 C7 C6 120.3(7) . . ?
C2 C7 C6 120.7(8) . . ?
O2 C7 Yb1 34.4(3) . . ?
C2 C7 Yb1 85.3(5) . . ?
C6 C7 Yb1 152.8(6) . . ?
C7 C2 C3 120.5(8) . . ?
C7 C2 O1 114.3(7) . . ?
C3 C2 O1 125.3(8) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C21 C16 120.7(7) . . ?
O3 C21 C20 120.1(7) . . ?
C16 C21 C20 119.1(7) . . ?
N2 C14 C13 113.1(7) . . ?
N2 C14 C9 108.3(6) . . ?
C13 C14 C9 112.1(7) . . ?
N2 C14 H14 107.7 . . ?
C13 C14 H14 107.8 . . ?
C9 C14 H14 107.6 . . ?
C12 C11 C10 109.1(9) . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C5 C4 C3 121.9(8) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.1 . . ?
C14 C13 C12 111.8(8) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 107.9 . . ?
O1 C1 H1A 109.4 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C12 C13 111.5(10) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 N2 C15 116.1(6) . . ?
C14 N2 Zn1 106.7(4) . . ?
C15 N2 Zn1 110.7(4) . . ?
C14 N2 H2 107.7 . . ?
C15 N2 H2 107.7 . . ?
Zn1 N2 H2 107.7 . . ?
C8 N1 C9 116.0(6) . . ?
C8 N1 Zn1 110.5(5) . . ?
C9 N1 Zn1 105.7(4) . . ?
C8 N1 H1 108.1 . . ?
C9 N1 H1 108.2 . . ?
Zn1 N1 H1 108.1 . . ?
C20 O4 C22 119.0(7) . . ?
C7 O2 Zn1 115.9(5) . . ?
C7 O2 Yb1 125.4(5) . . ?
Zn1 O2 Yb1 107.8(2) . . ?
C2 O1 C1 116.7(7) . . ?
C2 O1 Yb1 114.2(4) . . ?
C1 O1 Yb1 129.0(6) . . ?
C21 O3 Zn1 111.6(4) . . ?
C21 O3 Yb1 145.1(5) . . ?
Zn1 O3 Yb1 102.21(19) . . ?
Zn1 O2W H2WA 110.4 . . ?
Zn1 O2W H2WB 110.7 . . ?
H2WA O2W H2WB 103.3 . . ?
Yb1 O1W H1WA 109.5 . . ?
Yb1 O1W H1WB 109.9 . . ?
H1WA O1W H1WB 104.1 . . ?
H4WA O4W H4WB 104.5 . . ?
H5WA O5W H5WB 104.5 . . ?
O9 Cl2 O9 120.5(15) 4_655 . ?
O9 Cl2 O10 109.1(9) 4_655 4_655 ?
O9 Cl2 O10 107.0(9) . 4_655 ?
O9 Cl2 O10 107.0(9) 4_655 . ?
O9 Cl2 O10 109.1(9) . . ?
O10 Cl2 O10 102.8(13) 4_655 . ?
O6 Cl1 O8 102.6(12) . . ?
O6 Cl1 O5 118.7(11) . . ?
O8 Cl1 O5 115.6(10) . . ?
O6 Cl1 O7 112.7(14) . . ?
O8 Cl1 O7 102.7(15) . . ?
O5 Cl1 O7 103.7(14) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.120

