# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ZnEu
_audit_block_doi                 10.5517/ccdc.csd.cc1j8nr6
_database_code_depnum_ccdc_archive 'CCDC 1408508'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6RA15559F 2016
_audit_update_record             
;
2016-06-14 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_vrf_PLAT430_ZnEu                
;
PROBLEM: Short Inter D...A Contact 
RESPONSE: This contact is suggestive of a hydrogen bond between water and
another molecule (often water). Hydrogen atoms were not identified in 
Fourier difference maps so were not added. 
;


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 0.000 0.000 1290 447 ' '
2 0.039 0.500 0.500 1290 447 ' '
_platon_squeeze_details          
;
894 electrons. Charge balancing requires 8 H3O+ in the unit
cell. (total 144 electrons)  Thus there are about 40 further
water molecules. This gives a composition for the disordered
electron density of 8(H3O+).40(H2O) per cell. 
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C42 H42 Eu N28 O20, 2(Cl4 Zn), Cl.2(H3O).10(H2O)
;

_chemical_formula_sum            'C42 H42 Cl9 Eu N28 O20 Zn2'
_chemical_formula_weight         1860.78

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'
Eu Eu -0.1578 3.6682 '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'
Cl Cl 0.1484 0.1585 '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                   17.837(5)
_cell_length_b                   26.629(7)
_cell_length_c                   18.949(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.892(9)
_cell_angle_gamma                90
_cell_volume                     8698(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    16762
_cell_measurement_theta_min      1.18
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             3704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    1.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_T_max  0.7041
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85287
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.181
_diffrn_reflns_theta_max         29.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             20388
_reflns_number_gt                12619
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.1313P)²+6.3358P] 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         20388
_refine_ls_number_parameters     935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.2331
_refine_ls_wR_factor_gt          0.2047
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Cl9 Cl 0.58361(16) 0.23200(11) 0.68672(11) 0.0983(7) Uani 1 1 d . . . . .
Zn1 Zn 0.80637(5) -0.13843(4) 0.75669(6) 0.0826(3) Uani 1 1 d . . . . .
Zn2 Zn 0.80115(11) 0.54762(6) 0.81359(13) 0.0813(6) Uani 0.5 1 d . . P A 1
Zn2' Zn 0.86271(13) 0.55006(8) 0.91224(14) 0.0926(6) Uani 0.5 1 d . . P A 2
Cl1 Cl 0.70337(14) -0.13679(7) 0.65782(11) 0.0827(6) Uani 1 1 d . . . . .
Cl2 Cl 0.91059(16) -0.10203(10) 0.7353(2) 0.1340(13) Uani 1 1 d . . . . .
Cl3 Cl 0.82274(13) -0.22077(10) 0.7852(2) 0.1436(15) Uani 1 1 d . . . . .
Cl4 Cl 0.77057(19) -0.10008(13) 0.85001(16) 0.1248(10) Uani 1 1 d . . . . .
Cl5 Cl 0.74750(12) 0.52309(8) 0.90739(13) 0.0854(6) Uani 1 1 d . . . . .
Cl6 Cl 0.91376(14) 0.49927(10) 0.8342(2) 0.1399(14) Uani 1 1 d . . . . .
Cl7 Cl 0.8188(3) 0.62969(19) 0.8092(3) 0.0914(9) Uiso 0.5 1 d . U P A 1
Cl8 Cl 0.7138(3) 0.52677(18) 0.7028(3) 0.1057(16) Uani 0.5 1 d . . P A 1
Cl7' Cl 0.8527(3) 0.62894(18) 0.8589(3) 0.0914(9) Uiso 0.5 1 d . U P A 2
Cl8' Cl 0.9410(4) 0.5542(3) 1.0233(3) 0.137(2) Uani 0.5 1 d . . P A 2
O1W O 0.6491(3) 0.21446(17) 0.8519(2) 0.0629(12) Uani 1 1 d . . . . .
O2W O 0.7701(3) 0.22393(19) 0.9813(2) 0.0637(12) Uani 1 1 d . . . . .
O3W O 0.6687(3) 0.21517(17) 1.0793(2) 0.0677(13) Uani 1 1 d . . . . .
O4W O 0.5534(3) 0.18871(17) 0.9528(2) 0.0726(14) Uani 1 1 d . . . . .
O5W O 0.5572(3) 0.2977(2) 1.0231(3) 0.0723(13) Uani 1 1 d . . . . .
O6W O 0.7167(3) 0.31418(17) 1.0532(2) 0.0625(12) Uani 1 1 d . . . . .
Eu1 Eu 0.64252(2) 0.25722(2) 0.96259(2) 0.04461(12) Uani 1 1 d . . . . .
C1 C 0.7014(4) 0.3544(2) 0.8618(3) 0.0436(13) Uani 1 1 d . . . . .
C2 C 0.7526(4) 0.4086(2) 0.7918(3) 0.0483(14) Uani 1 1 d . . . . .
H2 H 0.7838 0.4380 0.8139 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6658(4) 0.4183(2) 0.7787(3) 0.0447(13) Uani 1 1 d . . . . .
H3 H 0.6545 0.4540 0.7868 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6935(4) 0.3950(2) 0.6703(3) 0.0475(14) Uani 1 1 d . . . . .
C5 C 0.5716(4) 0.3871(2) 0.8489(3) 0.0475(14) Uani 1 1 d . . . . .
H5A H 0.5537 0.4220 0.8463 0.057 Uiso 1 1 calc R U . . .
H5B H 0.5792 0.3758 0.8995 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5563(4) 0.4114(2) 0.6637(3) 0.0516(15) Uani 1 1 d . . . . .
H6A H 0.5541 0.4137 0.6116 0.062 Uiso 1 1 calc R U . . .
H6B H 0.5390 0.4437 0.6786 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4954(3) 0.3095(2) 0.8193(3) 0.0422(12) Uani 1 1 d . . . . .
C8 C 0.4654(3) 0.3731(2) 0.7333(3) 0.0453(13) Uani 1 1 d . . . . .
H8 H 0.4406 0.4059 0.7370 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4054(3) 0.3310(2) 0.7126(3) 0.0443(13) Uani 1 1 d . . . . .
H9 H 0.3529 0.3426 0.7134 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4644(4) 0.3417(2) 0.6184(3) 0.0510(14) Uani 1 1 d . . . . .
C11 C 0.3873(4) 0.2507(2) 0.7789(3) 0.0463(13) Uani 1 1 d . . . . .
H11A H 0.4055 0.2393 0.8296 0.056 Uiso 1 1 calc R U . . .
H11B H 0.3334 0.2617 0.7711 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3505(4) 0.2863(2) 0.5920(4) 0.0563(16) Uani 1 1 d . . . . .
H12A H 0.2998 0.2952 0.5994 0.068 Uiso 1 1 calc R U . . .
H12B H 0.3494 0.2943 0.5413 0.068 Uiso 1 1 calc R U . . .
C13 C 0.4262(3) 0.1656(2) 0.7560(3) 0.0466(13) Uani 1 1 d . . . . .
C14 C 0.3400(3) 0.2043(2) 0.6579(3) 0.0452(13) Uani 1 1 d . . . . .
H14 H 0.2851 0.2102 0.6575 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3531(3) 0.1498(2) 0.6374(3) 0.0473(13) Uani 1 1 d . . . . .
H15 H 0.3038 0.1307 0.6236 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3869(3) 0.2043(2) 0.5548(3) 0.0485(14) Uani 1 1 d . . . . .
C17 C 0.4265(4) 0.0784(2) 0.7107(4) 0.0522(14) Uani 1 1 d . . . . .
H17A H 0.3846 0.0576 0.6813 0.063 Uiso 1 1 calc R U . . .
H17B H 0.4344 0.0686 0.7620 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4004(3) 0.1138(2) 0.5340(3) 0.0505(14) Uani 1 1 d . . . . .
H18A H 0.3944 0.1246 0.4835 0.061 Uiso 1 1 calc R U . . .
H18B H 0.3613 0.0879 0.5340 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5393(4) 0.0271(2) 0.7100(3) 0.0516(14) Uani 1 1 d . . . . .
C20 C 0.5245(3) 0.09715(19) 0.6344(3) 0.0372(11) Uani 1 1 d . . . . .
H20 H 0.5346 0.1328 0.6488 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5997(3) 0.06922(19) 0.6322(3) 0.0371(11) Uani 1 1 d . . . . .
H21 H 0.6461 0.0904 0.6512 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5142(3) 0.0701(2) 0.5156(3) 0.0418(12) Uani 1 1 d . . . . .
C23 C 0.6536(4) -0.0147(2) 0.6928(4) 0.0537(15) Uani 1 1 d . . . . .
H23A H 0.6338 -0.0422 0.6587 0.064 Uiso 1 1 calc R U . . .
H23B H 0.6581 -0.0272 0.7424 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6375(3) 0.0268(2) 0.5235(3) 0.0469(13) Uani 1 1 d . . . . .
H24A H 0.6205 -0.0082 0.5233 0.056 Uiso 1 1 calc R U . . .
H24B H 0.6326 0.0369 0.4728 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7849(4) 0.0208(2) 0.7407(3) 0.0559(16) Uani 1 1 d . . . . .
C26 C 0.7536(4) -0.0051(2) 0.6199(3) 0.0480(13) Uani 1 1 d . . . . .
H26 H 0.7489 -0.0401 0.6016 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8387(3) 0.0128(2) 0.6420(3) 0.0480(13) Uani 1 1 d . . . . .
H27 H 0.8749 -0.0146 0.6382 0.058 Uiso 1 1 calc R U . . .
C28 C 0.7678(3) 0.06209(19) 0.5456(3) 0.0411(12) Uani 1 1 d . . . . .
C29 C 0.9235(4) 0.0411(3) 0.7632(4) 0.0670(19) Uani 1 1 d . . . . .
H29A H 0.9629 0.0201 0.7499 0.080 Uiso 1 1 calc R U . . .
H29B H 0.9235 0.0330 0.8136 0.080 Uiso 1 1 calc R U . . .
C30 C 0.9084(3) 0.0776(2) 0.5831(3) 0.0471(13) Uani 1 1 d . . . . .
H30A H 0.9506 0.0530 0.5897 0.056 Uiso 1 1 calc R U . . .
H30B H 0.8989 0.0909 0.5333 0.056 Uiso 1 1 calc R U . . .
C31 C 0.9460(4) 0.1265(3) 0.8127(3) 0.0596(17) Uani 1 1 d . . . . .
C32 C 0.9831(3) 0.1114(2) 0.7065(3) 0.0518(14) Uani 1 1 d . . . . .
H32 H 1.0296 0.0912 0.7061 0.062 Uiso 1 1 calc R U . . .
C33 C 1.0043(3) 0.1651(2) 0.7307(3) 0.0522(14) Uani 1 1 d . . . . .
H33 H 1.0608 0.1707 0.7399 0.063 Uiso 1 1 calc R U . . .
C34 C 0.9234(3) 0.1667(2) 0.6140(3) 0.0485(14) Uani 1 1 d . . . . .
C35 C 1.0013(4) 0.2106(3) 0.8482(4) 0.0675(19) Uani 1 1 d . . . . .
H35A H 1.0557 0.2191 0.8524 0.081 Uiso 1 1 calc R U . . .
H35B H 0.9972 0.1996 0.8964 0.081 Uiso 1 1 calc R U . . .
C36 C 0.9781(4) 0.2475(2) 0.6628(4) 0.0575(16) Uani 1 1 d . . . . .
H36A H 0.9611 0.2558 0.6108 0.069 Uiso 1 1 calc R U . . .
H36B H 1.0344 0.2527 0.6785 0.069 Uiso 1 1 calc R U . . .
C37 C 0.9026(4) 0.2708(3) 0.8631(3) 0.0576(16) Uani 1 1 d . . . . .
C38 C 0.9717(4) 0.2924(3) 0.7790(3) 0.0542(15) Uani 1 1 d . . . . .
H38 H 1.0278 0.3001 0.7908 0.065 Uiso 1 1 calc R U . . .
C39 C 0.9242(4) 0.3374(2) 0.7924(3) 0.0533(15) Uani 1 1 d . . . . .
H39 H 0.9581 0.3659 0.8140 0.064 Uiso 1 1 calc R U . . .
C40 C 0.8886(4) 0.3171(2) 0.6693(3) 0.0544(16) Uani 1 1 d . . . . .
C41 C 0.8430(4) 0.3508(3) 0.8821(3) 0.0565(16) Uani 1 1 d . . . . .
H41A H 0.8746 0.3809 0.8971 0.068 Uiso 1 1 calc R U . . .
H41B H 0.8387 0.3333 0.9265 0.068 Uiso 1 1 calc R U . . .
C42 C 0.8347(4) 0.3960(2) 0.7015(4) 0.0591(16) Uani 1 1 d . . . . .
H42A H 0.8672 0.4236 0.7265 0.071 Uiso 1 1 calc R U . . .
H42B H 0.8258 0.4014 0.6488 0.071 Uiso 1 1 calc R U . . .
N1 N 0.7664(3) 0.36569(18) 0.8406(2) 0.0470(11) Uani 1 1 d . . . . .
N2 N 0.6444(3) 0.38542(17) 0.8305(2) 0.0454(11) Uani 1 1 d . . . . .
N3 N 0.7614(3) 0.39789(18) 0.7195(2) 0.0486(12) Uani 1 1 d . . . . .
N4 N 0.6352(3) 0.40332(17) 0.7035(2) 0.0467(11) Uani 1 1 d . . . . .
N5 N 0.5125(3) 0.35685(17) 0.8024(2) 0.0457(11) Uani 1 1 d . . . . .
N6 N 0.4343(3) 0.29315(17) 0.7677(2) 0.0425(10) Uani 1 1 d . . . . .
N7 N 0.5032(3) 0.37256(17) 0.6740(2) 0.0463(11) Uani 1 1 d . . . . .
N8 N 0.4089(3) 0.31699(18) 0.6397(3) 0.0488(11) Uani 1 1 d . . . . .
N9 N 0.3903(3) 0.20924(17) 0.7307(3) 0.0443(11) Uani 1 1 d . . . . .
N10 N 0.4046(3) 0.13015(17) 0.7022(3) 0.0476(11) Uani 1 1 d . . . . .
N11 N 0.3615(3) 0.23285(18) 0.6024(3) 0.0497(12) Uani 1 1 d . . . . .
N12 N 0.3871(3) 0.15557(18) 0.5764(3) 0.0493(11) Uani 1 1 d . . . . .
N13 N 0.4976(3) 0.06917(18) 0.6882(3) 0.0541(13) Uani 1 1 d . . . . .
N14 N 0.5991(3) 0.02639(17) 0.6780(3) 0.0489(12) Uani 1 1 d . . . . .
N15 N 0.4765(3) 0.09245(18) 0.5616(2) 0.0464(11) Uani 1 1 d . . . . .
N16 N 0.5879(3) 0.05842(18) 0.5550(2) 0.0430(10) Uani 1 1 d . . . . .
N17 N 0.7295(3) -0.00023(19) 0.6859(3) 0.0503(12) Uani 1 1 d . . . . .
N18 N 0.8491(3) 0.0289(2) 0.7162(3) 0.0548(13) Uani 1 1 d . . . . .
N19 N 0.7169(3) 0.03043(17) 0.5638(2) 0.0420(10) Uani 1 1 d . . . . .
N20 N 0.8400(3) 0.05252(18) 0.5904(2) 0.0453(11) Uani 1 1 d . . . . .
N21 N 0.9451(3) 0.0932(2) 0.7600(3) 0.0570(13) Uani 1 1 d . . . . .
N22 N 0.9796(3) 0.1697(2) 0.7977(3) 0.0589(14) Uani 1 1 d . . . . .
N23 N 0.9330(3) 0.11782(19) 0.6337(2) 0.0476(11) Uani 1 1 d . . . . .
N24 N 0.9623(3) 0.1956(2) 0.6720(2) 0.0511(12) Uani 1 1 d . . . . .
N25 N 0.9545(4) 0.2551(2) 0.8274(3) 0.0594(14) Uani 1 1 d . . . . .
N26 N 0.8813(3) 0.3187(2) 0.8421(3) 0.0559(13) Uani 1 1 d . . . . .
N27 N 0.9410(3) 0.2821(2) 0.7030(3) 0.0514(12) Uani 1 1 d . . . . .
N28 N 0.8764(3) 0.3496(2) 0.7205(2) 0.0533(13) Uani 1 1 d . . . . .
O1 O 0.6975(2) 0.32032(15) 0.90437(19) 0.0498(10) Uani 1 1 d . . . . .
O2 O 0.5301(2) 0.28608(16) 0.8747(2) 0.0531(10) Uani 1 1 d . . . . .
O3 O 0.4694(3) 0.15740(16) 0.8168(2) 0.0613(11) Uani 1 1 d . . . . .
O4 O 0.5249(3) -0.00456(17) 0.7504(3) 0.0704(14) Uani 1 1 d . . . . .
O5 O 0.7778(3) 0.0301(2) 0.8024(2) 0.0812(15) Uani 1 1 d . . . . .
O6 O 0.9210(4) 0.1196(2) 0.8670(3) 0.0853(16) Uani 1 1 d . . . . .
O7 O 0.8798(4) 0.24605(19) 0.9083(3) 0.0739(14) Uani 1 1 d . . . . .
O8 O 0.6832(3) 0.38621(16) 0.6040(2) 0.0565(11) Uani 1 1 d . . . . .
O9 O 0.4796(3) 0.33759(18) 0.5586(2) 0.0630(12) Uani 1 1 d . . . . .
O10 O 0.4059(3) 0.21882(17) 0.5002(2) 0.0601(11) Uani 1 1 d . . . . .
O11 O 0.4877(2) 0.06094(16) 0.4511(2) 0.0508(10) Uani 1 1 d . . . . .
O12 O 0.7527(2) 0.09369(14) 0.4976(2) 0.0486(9) Uani 1 1 d . . . . .
O13 O 0.8890(3) 0.18291(17) 0.5540(2) 0.0658(13) Uani 1 1 d . . . . .
O14 O 0.8593(3) 0.32018(18) 0.6031(2) 0.0633(12) 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
Zn1 Cl2 2.224(3) . ?
Zn1 Cl3 2.259(3) . ?
Zn1 Cl1 2.262(2) . ?
Zn1 Cl4 2.271(3) . ?
Zn2 Cl7 2.213(5) . ?
Zn2 Cl5 2.319(3) . ?
Zn2 Cl6 2.333(3) . ?
Zn2 Cl8 2.337(7) . ?
Zn2' Cl5 2.157(3) . ?
Zn2' Cl8' 2.210(7) . ?
Zn2' Cl7' 2.318(5) . ?
Zn2' Cl6 2.353(4) . ?
O1W Eu1 2.415(4) . ?
O2W Eu1 2.383(5) . ?
O3W Eu1 2.416(4) . ?
O4W Eu1 2.395(4) . ?
O5W Eu1 2.385(5) . ?
O6W Eu1 2.415(4) . ?
Eu1 O1 2.357(4) . ?
Eu1 O2 2.382(4) . ?
C1 O1 1.227(6) . ?
C1 N2 1.327(7) . ?
C1 N1 1.355(7) . ?
C2 N3 1.446(7) . ?
C2 N1 1.450(7) . ?
C2 C3 1.527(9) . ?
C3 N2 1.438(6) . ?
C3 N4 1.446(7) . ?
C4 O8 1.246(7) . ?
C4 N3 1.326(8) . ?
C4 N4 1.365(8) . ?
C5 N2 1.429(8) . ?
C5 N5 1.436(7) . ?
C6 N4 1.431(8) . ?
C6 N7 1.450(8) . ?
C7 O2 1.240(7) . ?
C7 N6 1.337(7) . ?
C7 N5 1.355(7) . ?
C8 N5 1.430(7) . ?
C8 N7 1.451(7) . ?
C8 C9 1.531(8) . ?
C9 N6 1.447(7) . ?
C9 N8 1.448(7) . ?
C10 O9 1.237(7) . ?
C10 N8 1.335(8) . ?
C10 N7 1.374(7) . ?
C11 N9 1.443(7) . ?
C11 N6 1.454(7) . ?
C12 N11 1.442(8) . ?
C12 N8 1.445(8) . ?
C13 O3 1.230(7) . ?
C13 N9 1.354(7) . ?
C13 N10 1.369(7) . ?
C14 N11 1.429(8) . ?
C14 N9 1.445(7) . ?
C14 C15 1.535(8) . ?
C15 N10 1.430(8) . ?
C15 N12 1.446(8) . ?
C16 O10 1.230(7) . ?
C16 N11 1.344(8) . ?
C16 N12 1.361(8) . ?
C17 N10 1.431(7) . ?
C17 N13 1.459(8) . ?
C18 N12 1.428(7) . ?
C18 N15 1.439(7) . ?
C19 O4 1.211(7) . ?
C19 N13 1.349(7) . ?
C19 N14 1.355(8) . ?
C20 N15 1.429(7) . ?
C20 N13 1.441(7) . ?
C20 C21 1.544(7) . ?
C21 N14 1.434(6) . ?
C21 N16 1.452(6) . ?
C22 O11 1.216(6) . ?
C22 N15 1.366(7) . ?
C22 N16 1.370(7) . ?
C23 N14 1.443(7) . ?
C23 N17 1.446(8) . ?
C24 N19 1.428(7) . ?
C24 N16 1.457(7) . ?
C25 O5 1.234(8) . ?
C25 N17 1.356(8) . ?
C25 N18 1.358(8) . ?
C26 N17 1.429(8) . ?
C26 N19 1.449(7) . ?
C26 C27 1.542(9) . ?
C27 N18 1.436(8) . ?
C27 N20 1.444(7) . ?
C28 O12 1.217(6) . ?
C28 N19 1.349(7) . ?
C28 N20 1.372(7) . ?
C29 N18 1.433(8) . ?
C29 N21 1.443(9) . ?
C30 N23 1.429(7) . ?
C30 N20 1.430(7) . ?
C31 O6 1.236(8) . ?
C31 N21 1.333(9) . ?
C31 N22 1.362(9) . ?
C32 N21 1.440(8) . ?
C32 N23 1.449(7) . ?
C32 C33 1.519(9) . ?
C33 N24 1.426(8) . ?
C33 N22 1.451(8) . ?
C34 O13 1.223(7) . ?
C34 N23 1.352(8) . ?
C34 N24 1.376(7) . ?
C35 N22 1.434(9) . ?
C35 N25 1.445(9) . ?
C36 N24 1.429(8) . ?
C36 N27 1.459(8) . ?
C37 O7 1.231(8) . ?
C37 N25 1.345(9) . ?
C37 N26 1.360(9) . ?
C38 N27 1.429(7) . ?
C38 N25 1.437(8) . ?
C38 C39 1.527(9) . ?
C39 N26 1.446(8) . ?
C39 N28 1.447(8) . ?
C40 O14 1.231(7) . ?
C40 N27 1.356(9) . ?
C40 N28 1.360(8) . ?
C41 N26 1.428(8) . ?
C41 N1 1.447(8) . ?
C42 N3 1.435(8) . ?
C42 N28 1.438(9) . ?

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
Cl2 Zn1 Cl3 113.82(11) . . ?
Cl2 Zn1 Cl1 112.32(13) . . ?
Cl3 Zn1 Cl1 104.14(10) . . ?
Cl2 Zn1 Cl4 111.17(13) . . ?
Cl3 Zn1 Cl4 107.17(15) . . ?
Cl1 Zn1 Cl4 107.76(11) . . ?
Cl7 Zn2 Cl5 113.44(16) . . ?
Cl7 Zn2 Cl6 115.26(16) . . ?
Cl5 Zn2 Cl6 102.90(14) . . ?
Cl7 Zn2 Cl8 105.64(19) . . ?
Cl5 Zn2 Cl8 108.08(14) . . ?
Cl6 Zn2 Cl8 111.47(17) . . ?
Cl5 Zn2' Cl8' 114.8(2) . . ?
Cl5 Zn2' Cl7' 108.52(17) . . ?
Cl8' Zn2' Cl7' 109.2(3) . . ?
Cl5 Zn2' Cl6 107.47(13) . . ?
Cl8' Zn2' Cl6 112.1(2) . . ?
Cl7' Zn2' Cl6 104.21(18) . . ?
O1 Eu1 O2 79.59(14) . . ?
O1 Eu1 O2W 80.71(16) . . ?
O2 Eu1 O2W 145.56(14) . . ?
O1 Eu1 O5W 107.23(17) . . ?
O2 Eu1 O5W 70.33(16) . . ?
O2W Eu1 O5W 143.12(16) . . ?
O1 Eu1 O4W 148.64(14) . . ?
O2 Eu1 O4W 76.62(17) . . ?
O2W Eu1 O4W 108.52(19) . . ?
O5W Eu1 O4W 83.62(19) . . ?
O1 Eu1 O6W 70.56(14) . . ?
O2 Eu1 O6W 120.25(16) . . ?
O2W Eu1 O6W 78.47(17) . . ?
O5W Eu1 O6W 71.05(17) . . ?
O4W Eu1 O6W 139.91(14) . . ?
O1 Eu1 O1W 79.10(15) . . ?
O2 Eu1 O1W 76.40(16) . . ?
O2W Eu1 O1W 72.31(16) . . ?
O5W Eu1 O1W 144.04(17) . . ?
O4W Eu1 O1W 75.68(16) . . ?
O6W Eu1 O1W 140.66(17) . . ?
O1 Eu1 O3W 138.88(16) . . ?
O2 Eu1 O3W 136.05(17) . . ?
O2W Eu1 O3W 74.88(17) . . ?
O5W Eu1 O3W 76.49(18) . . ?
O4W Eu1 O3W 71.71(16) . . ?
O6W Eu1 O3W 72.45(15) . . ?
O1W Eu1 O3W 122.38(16) . . ?
O1 C1 N2 126.0(6) . . ?
O1 C1 N1 123.9(6) . . ?
N2 C1 N1 110.1(5) . . ?
N3 C2 N1 114.1(5) . . ?
N3 C2 C3 103.4(5) . . ?
N1 C2 C3 103.6(4) . . ?
N2 C3 N4 113.9(4) . . ?
N2 C3 C2 102.8(5) . . ?
N4 C3 C2 102.9(4) . . ?
O8 C4 N3 126.3(6) . . ?
O8 C4 N4 124.2(6) . . ?
N3 C4 N4 109.5(5) . . ?
N2 C5 N5 113.7(4) . . ?
N4 C6 N7 114.2(5) . . ?
O2 C7 N6 126.2(5) . . ?
O2 C7 N5 125.1(5) . . ?
N6 C7 N5 108.7(5) . . ?
N5 C8 N7 115.2(5) . . ?
N5 C8 C9 102.7(4) . . ?
N7 C8 C9 103.2(4) . . ?
N6 C9 N8 114.5(4) . . ?
N6 C9 C8 103.3(4) . . ?
N8 C9 C8 103.5(5) . . ?
O9 C10 N8 125.9(6) . . ?
O9 C10 N7 124.8(6) . . ?
N8 C10 N7 109.2(5) . . ?
N9 C11 N6 112.7(5) . . ?
N11 C12 N8 115.0(5) . . ?
O3 C13 N9 127.5(5) . . ?
O3 C13 N10 124.3(5) . . ?
N9 C13 N10 108.1(5) . . ?
N11 C14 N9 115.8(5) . . ?
N11 C14 C15 103.3(5) . . ?
N9 C14 C15 103.3(4) . . ?
N10 C15 N12 114.6(5) . . ?
N10 C15 C14 103.6(5) . . ?
N12 C15 C14 103.0(5) . . ?
O10 C16 N11 126.9(6) . . ?
O10 C16 N12 124.9(6) . . ?
N11 C16 N12 108.2(5) . . ?
N10 C17 N13 111.2(5) . . ?
N12 C18 N15 112.4(4) . . ?
O4 C19 N13 125.5(6) . . ?
O4 C19 N14 126.3(5) . . ?
N13 C19 N14 108.1(5) . . ?
N15 C20 N13 114.3(5) . . ?
N15 C20 C21 104.0(4) . . ?
N13 C20 C21 102.6(4) . . ?
N14 C21 N16 115.4(4) . . ?
N14 C21 C20 103.1(4) . . ?
N16 C21 C20 102.7(4) . . ?
O11 C22 N15 127.0(5) . . ?
O11 C22 N16 124.9(5) . . ?
N15 C22 N16 108.1(4) . . ?
N14 C23 N17 112.3(5) . . ?
N19 C24 N16 111.4(4) . . ?
O5 C25 N17 125.2(7) . . ?
O5 C25 N18 126.4(7) . . ?
N17 C25 N18 108.4(5) . . ?
N17 C26 N19 113.7(5) . . ?
N17 C26 C27 103.3(5) . . ?
N19 C26 C27 103.0(4) . . ?
N18 C27 N20 115.1(5) . . ?
N18 C27 C26 103.2(5) . . ?
N20 C27 C26 103.3(4) . . ?
O12 C28 N19 126.1(5) . . ?
O12 C28 N20 125.7(5) . . ?
N19 C28 N20 108.2(5) . . ?
N18 C29 N21 114.0(5) . . ?
N23 C30 N20 114.0(5) . . ?
O6 C31 N21 126.0(7) . . ?
O6 C31 N22 124.9(7) . . ?
N21 C31 N22 109.1(6) . . ?
N21 C32 N23 115.0(5) . . ?
N21 C32 C33 103.3(5) . . ?
N23 C32 C33 102.8(5) . . ?
N24 C33 N22 114.7(5) . . ?
N24 C33 C32 105.2(5) . . ?
N22 C33 C32 103.7(5) . . ?
O13 C34 N23 126.5(5) . . ?
O13 C34 N24 124.9(6) . . ?
N23 C34 N24 108.5(5) . . ?
N22 C35 N25 113.7(5) . . ?
N24 C36 N27 114.7(5) . . ?
O7 C37 N25 125.3(7) . . ?
O7 C37 N26 126.0(6) . . ?
N25 C37 N26 108.7(6) . . ?
N27 C38 N25 115.0(5) . . ?
N27 C38 C39 103.4(5) . . ?
N25 C38 C39 102.6(5) . . ?
N26 C39 N28 114.1(5) . . ?
N26 C39 C38 104.3(5) . . ?
N28 C39 C38 103.7(5) . . ?
O14 C40 N27 126.0(6) . . ?
O14 C40 N28 125.4(7) . . ?
N27 C40 N28 108.6(5) . . ?
N26 C41 N1 112.9(5) . . ?
N3 C42 N28 114.5(5) . . ?
C1 N1 C41 122.5(5) . . ?
C1 N1 C2 110.4(5) . . ?
C41 N1 C2 123.0(5) . . ?
C1 N2 C5 123.4(5) . . ?
C1 N2 C3 112.2(5) . . ?
C5 N2 C3 124.4(5) . . ?
C4 N3 C42 123.6(5) . . ?
C4 N3 C2 112.1(5) . . ?
C42 N3 C2 124.0(5) . . ?
C4 N4 C6 123.0(5) . . ?
C4 N4 C3 111.0(5) . . ?
C6 N4 C3 123.3(5) . . ?
C7 N5 C8 112.5(5) . . ?
C7 N5 C5 123.5(5) . . ?
C8 N5 C5 124.0(5) . . ?
C7 N6 C9 112.0(5) . . ?
C7 N6 C11 122.6(5) . . ?
C9 N6 C11 122.3(5) . . ?
C10 N7 C6 122.7(5) . . ?
C10 N7 C8 110.9(5) . . ?
C6 N7 C8 123.2(5) . . ?
C10 N8 C12 124.2(5) . . ?
C10 N8 C9 112.3(5) . . ?
C12 N8 C9 122.7(5) . . ?
C13 N9 C11 121.6(5) . . ?
C13 N9 C14 112.3(4) . . ?
C11 N9 C14 124.0(5) . . ?
C13 N10 C15 112.5(5) . . ?
C13 N10 C17 124.3(5) . . ?
C15 N10 C17 123.1(5) . . ?
C16 N11 C14 113.2(5) . . ?
C16 N11 C12 121.6(5) . . ?
C14 N11 C12 124.9(5) . . ?
C16 N12 C18 124.3(5) . . ?
C16 N12 C15 111.8(5) . . ?
C18 N12 C15 122.1(5) . . ?
C19 N13 C20 112.8(5) . . ?
C19 N13 C17 120.2(5) . . ?
C20 N13 C17 126.3(5) . . ?
C19 N14 C21 112.8(4) . . ?
C19 N14 C23 119.5(5) . . ?
C21 N14 C23 127.8(5) . . ?
C22 N15 C20 112.5(4) . . ?
C22 N15 C18 120.8(5) . . ?
C20 N15 C18 126.2(5) . . ?
C22 N16 C21 112.0(4) . . ?
C22 N16 C24 120.5(4) . . ?
C21 N16 C24 125.5(4) . . ?
C25 N17 C26 112.6(5) . . ?
C25 N17 C23 123.8(5) . . ?
C26 N17 C23 123.6(5) . . ?
C25 N18 C29 123.5(5) . . ?
C25 N18 C27 112.3(5) . . ?
C29 N18 C27 122.8(6) . . ?
C28 N19 C24 123.1(5) . . ?
C28 N19 C26 112.9(5) . . ?
C24 N19 C26 123.2(5) . . ?
C28 N20 C30 122.8(5) . . ?
C28 N20 C27 112.3(5) . . ?
C30 N20 C27 124.8(5) . . ?
C31 N21 C32 112.7(6) . . ?
C31 N21 C29 124.0(6) . . ?
C32 N21 C29 122.1(6) . . ?
C31 N22 C35 124.1(6) . . ?
C31 N22 C33 111.1(5) . . ?
C35 N22 C33 123.8(6) . . ?
C34 N23 C30 122.7(5) . . ?
C34 N23 C32 112.3(5) . . ?
C30 N23 C32 123.9(5) . . ?
C34 N24 C33 111.1(5) . . ?
C34 N24 C36 121.4(5) . . ?
C33 N24 C36 124.4(5) . . ?
C37 N25 C38 113.2(6) . . ?
C37 N25 C35 122.8(6) . . ?
C38 N25 C35 122.5(6) . . ?
C37 N26 C41 122.8(5) . . ?
C37 N26 C39 111.0(5) . . ?
C41 N26 C39 123.0(5) . . ?
C40 N27 C38 112.5(5) . . ?
C40 N27 C36 122.5(5) . . ?
C38 N27 C36 122.6(6) . . ?
C40 N28 C42 122.4(5) . . ?
C40 N28 C39 111.4(6) . . ?
C42 N28 C39 124.8(5) . . ?
C1 O1 Eu1 159.2(4) . . ?
C7 O2 Eu1 154.3(4) . . ?

_refine_diff_density_max         2.232
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.124



####################################################################### 
# 
# 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_ZnYb
_audit_block_doi                 10.5517/ccdc.csd.cc1j8ns7
_database_code_depnum_ccdc_archive 'CCDC 1408509'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6RA15559F 2016
_audit_update_record             
;
2016-06-14 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_vrf_PLAT430_ZnYb                
;
PROBLEM: Short Inter D...A Contact 
RESPONSE: This contact is suggestive of a hydrogen bond between water and
another molecule (often water). Hydrogen atoms were not identified in 
Fourier difference maps so were not added. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.040 0.000 0.000 1355 459 ' '
2 0.009 0.500 0.500 1355 460 ' '
_platon_squeeze_details          
;
920 elctrons. Charge balancing requires 8(H3O+) per unit cell. 
This leaves about 40 water molecules per cell. Around 10 waters
per formula unit:

	C42 H42 N28 O20 Yb, 2(Cl4 Zn), Cl. 2(H3O). 10(H2O)

;





_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C42 H42 N28 O20 Yb, 2(Cl4 Zn), Cl
;

_chemical_formula_sum            'C42 H42 Cl9 N28 O20 Yb Zn2'
_chemical_formula_weight         1881.86

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.2855(9)
_cell_length_b                   18.4861(9)
_cell_length_c                   27.8919(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.995(2)
_cell_angle_gamma                90
_cell_volume                     8846.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    16990
_cell_measurement_theta_min      1.32
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             3732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    1.928
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5633
_exptl_absorpt_correction_T_max  0.6607
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83068
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.325
_diffrn_reflns_theta_max         28.691
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             20261
_reflns_number_gt                14428
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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)+(0.1082P)²+17.2698P] 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         20261
_refine_ls_number_parameters     937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1915
_refine_ls_wR_factor_gt          0.1729
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Cl10 Cl -0.15390(15) 0.97289(12) 0.02126(9) 0.0878(7) Uani 1 1 d . . . . .
O1W O 0.2118(3) 0.8752(2) 0.21982(17) 0.0667(14) Uani 1 1 d . . . . .
O2W O 0.2155(4) 1.0937(2) 0.22061(19) 0.0834(19) Uani 1 1 d . . . . .
O3W O 0.1183(3) 0.9847(2) 0.2465(2) 0.0711(16) Uani 1 1 d . . . . .
O4W O 0.2387(4) 1.0583(3) 0.31830(18) 0.0805(18) Uani 1 1 d . . . . .
O5W O 0.2856(4) 0.9836(2) 0.17456(16) 0.0767(17) Uani 1 1 d . . . . .
O6W O 0.3633(3) 1.0587(3) 0.2650(3) 0.088(2) Uani 1 1 d . . . . .
Yb1 Yb 0.25444(2) 0.98463(2) 0.25391(2) 0.03840(9) Uani 1 1 d . . . . .
Zn1 Zn 0.21281(4) 0.75145(5) -0.12886(3) 0.05099(19) Uani 1 1 d . . . . .
Zn2 Zn 0.63390(8) 0.60008(8) 0.04117(5) 0.0461(3) Uani 0.5 1 d . . P A 1
Zn2' Zn 0.66110(9) 0.68297(11) 0.04490(6) 0.0629(4) Uani 0.5 1 d . . P A 2
Cl1 Cl 0.12181(10) 0.82543(10) -0.10378(6) 0.0579(4) Uani 1 1 d . . . . .
Cl2 Cl 0.17095(10) 0.63518(10) -0.13272(6) 0.0600(4) Uani 1 1 d . . . . .
Cl3 Cl 0.32914(10) 0.75657(13) -0.08196(7) 0.0756(6) Uani 1 1 d . . . . .
Cl4 Cl 0.22656(10) 0.79049(14) -0.20456(7) 0.0762(6) Uani 1 1 d . . . . .
Cl5 Cl 0.55096(11) 0.68260(13) -0.00365(6) 0.0726(5) Uani 1 1 d . . . . .
Cl6 Cl 0.74552(13) 0.60033(13) 0.01796(7) 0.0806(6) Uani 1 1 d . . . . .
Cl7 Cl 0.64524(13) 0.64221(19) 0.12155(7) 0.1091(10) Uani 1 1 d . . . . .
Cl8 Cl 0.5823(2) 0.48719(17) 0.03359(14) 0.0599(8) Uani 0.5 1 d . . P A 1
Cl8' Cl 0.7172(3) 0.7921(3) 0.0350(2) 0.1036(17) Uani 0.5 1 d . . P A 2
C1 C 0.2442(3) 0.8710(3) 0.35192(18) 0.0359(11) Uani 1 1 d . . . . .
C2 C 0.2243(4) 0.7862(3) 0.4105(2) 0.0446(13) Uani 1 1 d . . . . .
H2 H 0.2103 0.7994 0.4427 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3132(3) 0.7945(3) 0.40773(18) 0.0382(12) Uani 1 1 d . . . . .
H3 H 0.3421 0.8071 0.4394 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2752(4) 0.6763(3) 0.38899(18) 0.0408(13) Uani 1 1 d . . . . .
C5 C 0.3866(3) 0.8870(3) 0.36252(19) 0.0394(12) Uani 1 1 d . . . . .
H5A H 0.3745 0.9370 0.3525 0.047 Uiso 1 1 calc R U . . .
H5B H 0.4229 0.8888 0.3924 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4145(3) 0.7034(3) 0.38641(19) 0.0406(12) Uani 1 1 d . . . . .
H6A H 0.4186 0.6507 0.3895 0.049 Uiso 1 1 calc R U . . .
H6B H 0.4492 0.7247 0.4131 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4121(3) 0.8707(3) 0.27856(19) 0.0397(12) Uani 1 1 d . . . . .
C8 C 0.4788(3) 0.7941(3) 0.33495(18) 0.0360(11) Uani 1 1 d . . . . .
H8 H 0.5202 0.8048 0.3617 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5117(3) 0.7851(3) 0.28597(18) 0.0382(12) Uani 1 1 d . . . . .
H9 H 0.5670 0.8001 0.2881 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4620(3) 0.6747(3) 0.30856(19) 0.0394(12) Uani 1 1 d . . . . .
C11 C 0.4765(4) 0.8553(3) 0.20631(19) 0.0436(13) Uani 1 1 d . . . . .
H11A H 0.4491 0.9010 0.1983 0.052 Uiso 1 1 calc R U . . .
H11B H 0.5325 0.8645 0.2071 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5358(3) 0.6719(3) 0.2378(2) 0.0466(14) Uani 1 1 d . . . . .
H12A H 0.5397 0.6203 0.2458 0.056 Uiso 1 1 calc R U . . .
H12B H 0.5888 0.6901 0.2364 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3970(3) 0.8185(3) 0.1310(2) 0.0410(12) Uani 1 1 d . . . . .
C14 C 0.4993(3) 0.7421(3) 0.1600(2) 0.0398(12) Uani 1 1 d . . . . .
H14 H 0.5547 0.7556 0.1598 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4623(3) 0.7147(3) 0.10936(19) 0.0380(12) Uani 1 1 d . . . . .
H15 H 0.5002 0.7157 0.0854 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4598(3) 0.6208(3) 0.16504(19) 0.0395(12) Uani 1 1 d . . . . .
C17 C 0.3628(4) 0.7734(3) 0.04724(19) 0.0434(13) Uani 1 1 d . . . . .
H17A H 0.3409 0.8221 0.0428 0.052 Uiso 1 1 calc R U . . .
H17B H 0.4028 0.7679 0.0254 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4186(3) 0.5902(3) 0.08032(19) 0.0379(12) Uani 1 1 d . . . . .
H18A H 0.4257 0.5412 0.0936 0.045 Uiso 1 1 calc R U . . .
H18B H 0.4546 0.5962 0.0560 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2266(3) 0.7427(3) 0.01992(18) 0.0361(11) Uani 1 1 d . . . . .
C20 C 0.3170(3) 0.6484(3) 0.01854(17) 0.0324(10) Uani 1 1 d . . . . .
H20 H 0.3541 0.6479 -0.0059 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2339(3) 0.6214(3) -0.00274(17) 0.0344(11) Uani 1 1 d . . . . .
H21 H 0.2334 0.6015 -0.0357 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2811(3) 0.5512(3) 0.06396(17) 0.0291(10) Uani 1 1 d . . . . .
C23 C 0.1034(3) 0.6866(3) -0.01687(18) 0.0344(11) Uani 1 1 d . . . . .
H23A H 0.0882 0.7327 -0.0327 0.041 Uiso 1 1 calc R U . . .
H23B H 0.0899 0.6477 -0.0403 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1472(3) 0.5244(3) 0.0260(2) 0.0394(12) Uani 1 1 d . . . . .
H24A H 0.1593 0.4745 0.0364 0.047 Uiso 1 1 calc R U . . .
H24B H 0.1249 0.5234 -0.0080 0.047 Uiso 1 1 calc R U . . .
C25 C -0.0064(3) 0.7121(3) 0.02850(18) 0.0341(11) Uani 1 1 d . . . . .
C26 C 0.0856(3) 0.6314(2) 0.06603(16) 0.0278(10) Uani 1 1 d . . . . .
H26 H 0.1340 0.6497 0.0846 0.033 Uiso 1 1 calc R U . . .
C27 C 0.0152(3) 0.6363(3) 0.09535(17) 0.0299(10) Uani 1 1 d . . . . .
H27 H 0.0318 0.6460 0.1300 0.036 Uiso 1 1 calc R U . . .
C28 C 0.0250(3) 0.5194(3) 0.06449(17) 0.0325(11) Uani 1 1 d . . . . .
C29 C -0.1077(4) 0.7139(4) 0.0832(2) 0.0542(16) Uani 1 1 d . . . . .
H29A H -0.1200 0.7638 0.0732 0.065 Uiso 1 1 calc R U . . .
H29B H -0.1458 0.6820 0.0649 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0833(3) 0.5391(3) 0.1132(2) 0.0433(13) Uani 1 1 d . . . . .
H30A H -0.1322 0.5402 0.0913 0.052 Uiso 1 1 calc R U . . .
H30B H -0.0725 0.4886 0.1224 0.052 Uiso 1 1 calc R U . . .
C31 C -0.0952(3) 0.7624(3) 0.1653(2) 0.0482(14) Uani 1 1 d . . . . .
C32 C -0.1411(3) 0.6425(3) 0.1557(2) 0.0448(13) Uani 1 1 d . . . . .
H32 H -0.1953 0.6310 0.1421 0.054 Uiso 1 1 calc R U . . .
C33 C -0.1364(3) 0.6638(3) 0.2093(2) 0.0450(13) Uani 1 1 d . . . . .
H33 H -0.1879 0.6608 0.2213 0.054 Uiso 1 1 calc R U . . .
C34 C -0.0581(3) 0.5619(3) 0.20142(19) 0.0392(12) Uani 1 1 d . . . . .
C35 C -0.1061(4) 0.7867(4) 0.2507(2) 0.0558(16) Uani 1 1 d . . . . .
H35A H -0.1034 0.8365 0.2389 0.067 Uiso 1 1 calc R U . . .
H35B H -0.1549 0.7816 0.2649 0.067 Uiso 1 1 calc R U . . .
C36 C -0.0724(4) 0.5990(4) 0.2848(2) 0.0515(15) Uani 1 1 d . . . . .
H36A H -0.0529 0.5498 0.2911 0.062 Uiso 1 1 calc R U . . .
H36B H -0.1234 0.6026 0.2965 0.062 Uiso 1 1 calc R U . . .
C37 C 0.0151(4) 0.8262(4) 0.2984(2) 0.0496(15) Uani 1 1 d . . . . .
C38 C -0.0421(4) 0.7206(4) 0.3250(2) 0.0495(15) Uani 1 1 d . . . . .
H38 H -0.0926 0.7196 0.3384 0.059 Uiso 1 1 calc R U . . .
C39 C 0.0254(4) 0.7449(4) 0.3632(2) 0.0484(14) Uani 1 1 d . . . . .
H39 H 0.0064 0.7563 0.3945 0.058 Uiso 1 1 calc R U . . .
C40 C 0.0485(4) 0.6275(4) 0.3388(2) 0.0483(14) Uani 1 1 d . . . . .
C41 C 0.1090(3) 0.8580(3) 0.3691(2) 0.0484(14) Uani 1 1 d . . . . .
H41A H 0.1043 0.9054 0.3533 0.058 Uiso 1 1 calc R U . . .
H41B H 0.0938 0.8635 0.4016 0.058 Uiso 1 1 calc R U . . .
C42 C 0.1379(4) 0.6747(4) 0.4068(2) 0.0519(15) Uani 1 1 d . . . . .
H42A H 0.1488 0.6230 0.4112 0.062 Uiso 1 1 calc R U . . .
H42B H 0.1195 0.6928 0.4364 0.062 Uiso 1 1 calc R U . . .
N1 N 0.1892(3) 0.8353(2) 0.37308(16) 0.0409(10) Uani 1 1 d . . . . .
N2 N 0.3155(3) 0.8521(2) 0.37274(15) 0.0378(10) Uani 1 1 d . . . . .
N3 N 0.2106(3) 0.7118(3) 0.40010(17) 0.0439(11) Uani 1 1 d . . . . .
N4 N 0.3352(3) 0.7246(2) 0.39116(16) 0.0365(10) Uani 1 1 d . . . . .
N5 N 0.4246(3) 0.8526(2) 0.32603(15) 0.0375(10) Uani 1 1 d . . . . .
N6 N 0.4609(3) 0.8323(2) 0.25362(16) 0.0393(10) Uani 1 1 d . . . . .
N7 N 0.4416(3) 0.7247(2) 0.34119(15) 0.0369(10) Uani 1 1 d . . . . .
N8 N 0.5023(3) 0.7095(3) 0.27571(16) 0.0408(11) Uani 1 1 d . . . . .
N9 N 0.4528(3) 0.8032(3) 0.16890(16) 0.0421(11) Uani 1 1 d . . . . .
N10 N 0.3993(3) 0.7654(2) 0.09737(16) 0.0406(11) Uani 1 1 d . . . . .
N11 N 0.4910(3) 0.6804(3) 0.19052(16) 0.0395(10) Uani 1 1 d . . . . .
N12 N 0.4380(2) 0.6423(3) 0.11879(15) 0.0370(10) Uani 1 1 d . . . . .
N13 N 0.3019(3) 0.7209(2) 0.03454(15) 0.0363(10) Uani 1 1 d . . . . .
N14 N 0.1870(3) 0.6864(2) -0.00231(15) 0.0345(9) Uani 1 1 d . . . . .
N15 N 0.3384(2) 0.5979(2) 0.05691(15) 0.0345(9) Uani 1 1 d . . . . .
N16 N 0.2177(2) 0.5670(2) 0.03133(15) 0.0324(9) Uani 1 1 d . . . . .
N17 N 0.0606(2) 0.6767(2) 0.02409(15) 0.0340(9) Uani 1 1 d . . . . .
N18 N -0.0295(3) 0.6957(3) 0.07229(16) 0.0400(10) Uani 1 1 d . . . . .
N19 N 0.0906(2) 0.5558(2) 0.05557(15) 0.0332(9) Uani 1 1 d . . . . .
N20 N -0.0210(3) 0.5659(2) 0.08791(16) 0.0374(10) Uani 1 1 d . . . . .
N21 N -0.1131(3) 0.7064(3) 0.13354(18) 0.0476(12) Uani 1 1 d . . . . .
N22 N -0.1071(3) 0.7375(3) 0.21035(18) 0.0475(12) Uani 1 1 d . . . . .
N23 N -0.0924(3) 0.5808(3) 0.15582(16) 0.0414(11) Uani 1 1 d . . . . .
N24 N -0.0819(3) 0.6118(3) 0.23284(16) 0.0437(11) Uani 1 1 d . . . . .
N25 N -0.0416(3) 0.7742(3) 0.28753(19) 0.0507(12) Uani 1 1 d . . . . .
N26 N 0.0557(3) 0.8080(3) 0.34199(19) 0.0486(12) Uani 1 1 d . . . . .
N27 N -0.0190(3) 0.6499(3) 0.31147(17) 0.0459(11) Uani 1 1 d . . . . .
N28 N 0.0767(3) 0.6836(3) 0.36743(17) 0.0454(11) Uani 1 1 d . . . . .
O1 O 0.2307(2) 0.9155(2) 0.31891(14) 0.0460(9) Uani 1 1 d . . . . .
O2 O 0.3652(2) 0.9158(2) 0.26098(14) 0.0460(9) Uani 1 1 d . . . . .
O3 O 0.3530(3) 0.8711(2) 0.12760(15) 0.0533(11) Uani 1 1 d . . . . .
O4 O 0.1995(3) 0.8025(2) 0.02604(15) 0.0504(10) Uani 1 1 d . . . . .
O5 O -0.0406(3) 0.7530(2) -0.00156(14) 0.0466(10) Uani 1 1 d . . . . .
O6 O -0.0726(3) 0.8222(3) 0.15583(18) 0.0649(13) Uani 1 1 d . . . . .
O7 O 0.0259(3) 0.8780(3) 0.27345(18) 0.0607(12) Uani 1 1 d . . . . .
O8 O 0.2792(3) 0.6117(2) 0.37963(14) 0.0483(10) Uani 1 1 d . . . . .
O9 O 0.4481(3) 0.6100(2) 0.30895(15) 0.0495(10) Uani 1 1 d . . . . .
O10 O 0.4542(3) 0.5603(2) 0.18129(15) 0.0519(10) Uani 1 1 d . . . . .
O11 O 0.2845(2) 0.5035(2) 0.09434(14) 0.0410(9) Uani 1 1 d . . . . .
O12 O 0.0092(2) 0.45687(19) 0.05426(13) 0.0378(8) Uani 1 1 d . . . . .
O13 O -0.0154(3) 0.5107(2) 0.21135(16) 0.0535(11) Uani 1 1 d . . . . .
O14 O 0.0770(3) 0.5672(3) 0.33777(17) 0.0598(12) 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
O1W Yb1 2.318(4) . ?
O2W Yb1 2.286(4) . ?
O3W Yb1 2.337(5) . ?
O4W Yb1 2.297(4) . ?
O5W Yb1 2.340(5) . ?
O6W Yb1 2.317(5) . ?
Yb1 O2 2.287(4) . ?
Yb1 O1 2.295(4) . ?
Zn1 Cl1 2.2588(19) . ?
Zn1 Cl3 2.2633(18) . ?
Zn1 Cl2 2.266(2) . ?
Zn1 Cl4 2.2710(17) . ?
Zn2 Cl6 2.109(3) . ?
Zn2 Cl8 2.270(3) . ?
Zn2 Cl5 2.347(2) . ?
Zn2 Cl7 2.359(3) . ?
Zn2' Cl5 2.198(2) . ?
Zn2' Cl8' 2.270(6) . ?
Zn2' Cl6 2.301(2) . ?
Zn2' Cl7 2.314(3) . ?
C1 O1 1.235(6) . ?
C1 N2 1.344(7) . ?
C1 N1 1.351(7) . ?
C2 N3 1.419(7) . ?
C2 N1 1.457(7) . ?
C2 C3 1.555(8) . ?
C3 N4 1.438(7) . ?
C3 N2 1.449(7) . ?
C4 O8 1.227(7) . ?
C4 N3 1.363(8) . ?
C4 N4 1.363(7) . ?
C5 N5 1.427(7) . ?
C5 N2 1.447(7) . ?
C6 N4 1.449(7) . ?
C6 N7 1.452(7) . ?
C7 O2 1.224(7) . ?
C7 N6 1.357(7) . ?
C7 N5 1.357(7) . ?
C8 N5 1.432(7) . ?
C8 N7 1.454(7) . ?
C8 C9 1.552(8) . ?
C9 N8 1.432(7) . ?
C9 N6 1.468(7) . ?
C10 O9 1.219(7) . ?
C10 N7 1.373(7) . ?
C10 N8 1.376(8) . ?
C11 N9 1.443(7) . ?
C11 N6 1.443(7) . ?
C12 N8 1.444(7) . ?
C12 N11 1.454(6) . ?
C13 O3 1.229(7) . ?
C13 N10 1.361(7) . ?
C13 N9 1.372(7) . ?
C14 N9 1.425(8) . ?
C14 N11 1.442(8) . ?
C14 C15 1.561(7) . ?
C15 N12 1.437(7) . ?
C15 N10 1.445(7) . ?
C16 O10 1.214(7) . ?
C16 N12 1.358(7) . ?
C16 N11 1.384(7) . ?
C17 N13 1.443(7) . ?
C17 N10 1.469(7) . ?
C18 N12 1.451(6) . ?
C18 N15 1.466(6) . ?
C19 O4 1.222(6) . ?
C19 N14 1.354(7) . ?
C19 N13 1.375(7) . ?
C20 N15 1.434(6) . ?
C20 N13 1.447(7) . ?
C20 C21 1.567(7) . ?
C21 N16 1.435(7) . ?
C21 N14 1.450(7) . ?
C22 O11 1.220(6) . ?
C22 N15 1.347(7) . ?
C22 N16 1.368(6) . ?
C23 N17 1.446(7) . ?
C23 N14 1.453(7) . ?
C24 N16 1.443(6) . ?
C24 N19 1.473(7) . ?
C25 O5 1.226(6) . ?
C25 N17 1.349(7) . ?
C25 N18 1.364(7) . ?
C26 N19 1.433(6) . ?
C26 N17 1.461(6) . ?
C26 C27 1.549(7) . ?
C27 N20 1.447(6) . ?
C27 N18 1.448(6) . ?
C28 O12 1.215(6) . ?
C28 N19 1.366(7) . ?
C28 N20 1.387(7) . ?
C29 N21 1.426(8) . ?
C29 N18 1.459(7) . ?
C30 N23 1.443(7) . ?
C30 N20 1.444(7) . ?
C31 O6 1.213(8) . ?
C31 N21 1.373(8) . ?
C31 N22 1.376(8) . ?
C32 N23 1.417(8) . ?
C32 N21 1.444(8) . ?
C32 C33 1.538(8) . ?
C33 N24 1.447(8) . ?
C33 N22 1.453(8) . ?
C34 O13 1.213(7) . ?
C34 N24 1.368(7) . ?
C34 N23 1.381(7) . ?
C35 N25 1.439(8) . ?
C35 N22 1.446(8) . ?
C36 N24 1.456(7) . ?
C36 N27 1.457(7) . ?
C37 O7 1.212(8) . ?
C37 N26 1.369(8) . ?
C37 N25 1.379(8) . ?
C38 N27 1.430(8) . ?
C38 N25 1.441(8) . ?
C38 C39 1.549(8) . ?
C39 N28 1.435(9) . ?
C39 N26 1.437(8) . ?
C40 O14 1.221(8) . ?
C40 N28 1.362(8) . ?
C40 N27 1.378(8) . ?
C41 N1 1.440(7) . ?
C41 N26 1.451(7) . ?
C42 N28 1.438(8) . ?
C42 N3 1.463(8) . ?

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
O2W Yb1 O2 136.7(2) . . ?
O2W Yb1 O1 137.7(2) . . ?
O2 Yb1 O1 81.41(14) . . ?
O2W Yb1 O4W 74.8(2) . . ?
O2 Yb1 O4W 116.1(2) . . ?
O1 Yb1 O4W 70.30(16) . . ?
O2W Yb1 O6W 74.2(2) . . ?
O2 Yb1 O6W 70.08(17) . . ?
O1 Yb1 O6W 116.4(2) . . ?
O4W Yb1 O6W 73.6(2) . . ?
O2W Yb1 O1W 122.69(18) . . ?
O2 Yb1 O1W 76.76(16) . . ?
O1 Yb1 O1W 76.10(16) . . ?
O4W Yb1 O1W 140.97(19) . . ?
O6W Yb1 O1W 141.53(19) . . ?
O2W Yb1 O3W 73.7(2) . . ?
O2 Yb1 O3W 146.26(14) . . ?
O1 Yb1 O3W 78.20(18) . . ?
O4W Yb1 O3W 81.6(2) . . ?
O6W Yb1 O3W 143.50(16) . . ?
O1W Yb1 O3W 72.43(18) . . ?
O2W Yb1 O5W 73.33(19) . . ?
O2 Yb1 O5W 77.91(18) . . ?
O1 Yb1 O5W 145.72(14) . . ?
O4W Yb1 O5W 143.80(16) . . ?
O6W Yb1 O5W 81.6(2) . . ?
O1W Yb1 O5W 72.73(18) . . ?
O3W Yb1 O5W 105.1(2) . . ?
Cl1 Zn1 Cl3 113.51(9) . . ?
Cl1 Zn1 Cl2 111.01(7) . . ?
Cl3 Zn1 Cl2 108.85(8) . . ?
Cl1 Zn1 Cl4 104.55(7) . . ?
Cl3 Zn1 Cl4 109.75(7) . . ?
Cl2 Zn1 Cl4 109.04(9) . . ?
Cl6 Zn2 Cl8 109.73(12) . . ?
Cl6 Zn2 Cl5 110.94(10) . . ?
Cl8 Zn2 Cl5 109.89(12) . . ?
Cl6 Zn2 Cl7 108.54(10) . . ?
Cl8 Zn2 Cl7 112.23(14) . . ?
Cl5 Zn2 Cl7 105.45(10) . . ?
Cl5 Zn2' Cl8' 106.16(15) . . ?
Cl5 Zn2' Cl6 109.45(10) . . ?
Cl8' Zn2' Cl6 104.65(18) . . ?
Cl5 Zn2' Cl7 112.15(11) . . ?
Cl8' Zn2' Cl7 120.16(19) . . ?
Cl6 Zn2' Cl7 103.70(11) . . ?
O1 C1 N2 125.1(5) . . ?
O1 C1 N1 125.0(5) . . ?
N2 C1 N1 109.9(5) . . ?
N3 C2 N1 114.4(5) . . ?
N3 C2 C3 103.0(5) . . ?
N1 C2 C3 103.4(5) . . ?
N4 C3 N2 114.4(4) . . ?
N4 C3 C2 103.3(4) . . ?
N2 C3 C2 102.4(4) . . ?
O8 C4 N3 125.9(6) . . ?
O8 C4 N4 125.7(6) . . ?
N3 C4 N4 108.3(5) . . ?
N5 C5 N2 114.7(4) . . ?
N4 C6 N7 114.5(4) . . ?
O2 C7 N6 125.0(5) . . ?
O2 C7 N5 125.3(6) . . ?
N6 C7 N5 109.6(5) . . ?
N5 C8 N7 113.5(4) . . ?
N5 C8 C9 103.3(4) . . ?
N7 C8 C9 103.0(4) . . ?
N8 C9 N6 114.4(4) . . ?
N8 C9 C8 103.6(4) . . ?
N6 C9 C8 102.8(4) . . ?
O9 C10 N7 126.0(6) . . ?
O9 C10 N8 125.5(5) . . ?
N7 C10 N8 108.6(5) . . ?
N9 C11 N6 113.4(4) . . ?
N8 C12 N11 113.3(4) . . ?
O3 C13 N10 126.0(5) . . ?
O3 C13 N9 126.3(5) . . ?
N10 C13 N9 107.7(5) . . ?
N9 C14 N11 115.2(5) . . ?
N9 C14 C15 103.8(4) . . ?
N11 C14 C15 102.7(4) . . ?
N12 C15 N10 114.6(4) . . ?
N12 C15 C14 103.5(4) . . ?
N10 C15 C14 102.3(4) . . ?
O10 C16 N12 126.8(5) . . ?
O10 C16 N11 125.8(5) . . ?
N12 C16 N11 107.5(5) . . ?
N13 C17 N10 112.4(5) . . ?
N12 C18 N15 112.7(4) . . ?
O4 C19 N14 125.3(5) . . ?
O4 C19 N13 126.1(5) . . ?
N14 C19 N13 108.6(4) . . ?
N15 C20 N13 114.4(4) . . ?
N15 C20 C21 102.5(4) . . ?
N13 C20 C21 102.7(4) . . ?
N16 C21 N14 114.9(4) . . ?
N16 C21 C20 102.5(4) . . ?
N14 C21 C20 102.8(4) . . ?
O11 C22 N15 126.3(4) . . ?
O11 C22 N16 125.7(5) . . ?
N15 C22 N16 108.0(4) . . ?
N17 C23 N14 111.5(4) . . ?
N16 C24 N19 109.8(4) . . ?
O5 C25 N17 125.7(5) . . ?
O5 C25 N18 125.5(5) . . ?
N17 C25 N18 108.8(4) . . ?
N19 C26 N17 114.5(4) . . ?
N19 C26 C27 103.6(4) . . ?
N17 C26 C27 102.4(4) . . ?
N20 C27 N18 114.9(4) . . ?
N20 C27 C26 103.0(4) . . ?
N18 C27 C26 102.7(4) . . ?
O12 C28 N19 126.4(5) . . ?
O12 C28 N20 125.1(5) . . ?
N19 C28 N20 108.5(4) . . ?
N21 C29 N18 110.9(5) . . ?
N23 C30 N20 112.4(4) . . ?
O6 C31 N21 126.8(6) . . ?
O6 C31 N22 126.3(6) . . ?
N21 C31 N22 106.9(5) . . ?
N23 C32 N21 115.5(5) . . ?
N23 C32 C33 104.0(5) . . ?
N21 C32 C33 103.1(5) . . ?
N24 C33 N22 114.1(5) . . ?
N24 C33 C32 103.1(5) . . ?
N22 C33 C32 103.7(5) . . ?
O13 C34 N24 127.0(5) . . ?
O13 C34 N23 126.1(5) . . ?
N24 C34 N23 107.0(5) . . ?
N25 C35 N22 112.9(5) . . ?
N24 C36 N27 113.1(5) . . ?
O7 C37 N26 127.3(6) . . ?
O7 C37 N25 125.4(6) . . ?
N26 C37 N25 107.4(6) . . ?
N27 C38 N25 114.3(5) . . ?
N27 C38 C39 103.6(5) . . ?
N25 C38 C39 103.3(5) . . ?
N28 C39 N26 115.0(5) . . ?
N28 C39 C38 103.5(5) . . ?
N26 C39 C38 103.5(5) . . ?
O14 C40 N28 126.3(6) . . ?
O14 C40 N27 125.4(6) . . ?
N28 C40 N27 108.3(6) . . ?
N1 C41 N26 113.5(5) . . ?
N28 C42 N3 114.4(5) . . ?
C1 N1 C41 123.0(5) . . ?
C1 N1 C2 111.3(4) . . ?
C41 N1 C2 123.3(5) . . ?
C1 N2 C5 123.7(5) . . ?
C1 N2 C3 112.5(5) . . ?
C5 N2 C3 123.7(4) . . ?
C4 N3 C2 113.1(5) . . ?
C4 N3 C42 122.9(5) . . ?
C2 N3 C42 123.6(5) . . ?
C4 N4 C3 111.9(5) . . ?
C4 N4 C6 122.9(5) . . ?
C3 N4 C6 124.3(4) . . ?
C7 N5 C5 123.6(5) . . ?
C7 N5 C8 112.3(5) . . ?
C5 N5 C8 124.1(4) . . ?
C7 N6 C11 120.8(5) . . ?
C7 N6 C9 111.0(4) . . ?
C11 N6 C9 125.0(5) . . ?
C10 N7 C6 121.9(5) . . ?
C10 N7 C8 111.2(5) . . ?
C6 N7 C8 122.5(4) . . ?
C10 N8 C9 112.2(4) . . ?
C10 N8 C12 122.9(5) . . ?
C9 N8 C12 124.7(5) . . ?
C13 N9 C14 112.8(4) . . ?
C13 N9 C11 122.0(5) . . ?
C14 N9 C11 122.7(5) . . ?
C13 N10 C15 113.1(4) . . ?
C13 N10 C17 122.5(5) . . ?
C15 N10 C17 120.6(5) . . ?
C16 N11 C14 112.7(4) . . ?
C16 N11 C12 120.7(5) . . ?
C14 N11 C12 122.8(5) . . ?
C16 N12 C15 113.2(4) . . ?
C16 N12 C18 121.3(5) . . ?
C15 N12 C18 122.0(4) . . ?
C19 N13 C17 120.8(5) . . ?
C19 N13 C20 112.3(4) . . ?
C17 N13 C20 123.0(5) . . ?
C19 N14 C21 112.8(4) . . ?
C19 N14 C23 123.8(4) . . ?
C21 N14 C23 122.6(4) . . ?
C22 N15 C20 113.5(4) . . ?
C22 N15 C18 123.0(4) . . ?
C20 N15 C18 122.7(4) . . ?
C22 N16 C21 112.7(4) . . ?
C22 N16 C24 123.3(4) . . ?
C21 N16 C24 123.0(4) . . ?
C25 N17 C23 122.5(4) . . ?
C25 N17 C26 112.3(4) . . ?
C23 N17 C26 125.2(4) . . ?
C25 N18 C27 111.6(4) . . ?
C25 N18 C29 120.9(4) . . ?
C27 N18 C29 122.7(4) . . ?
C28 N19 C26 111.7(4) . . ?
C28 N19 C24 122.1(4) . . ?
C26 N19 C24 124.0(4) . . ?
C28 N20 C30 121.4(4) . . ?
C28 N20 C27 111.2(4) . . ?
C30 N20 C27 125.0(4) . . ?
C31 N21 C29 121.8(6) . . ?
C31 N21 C32 113.7(5) . . ?
C29 N21 C32 124.5(6) . . ?
C31 N22 C35 120.7(6) . . ?
C31 N22 C33 112.7(5) . . ?
C35 N22 C33 125.3(5) . . ?
C34 N23 C32 113.2(5) . . ?
C34 N23 C30 123.2(5) . . ?
C32 N23 C30 123.6(5) . . ?
C34 N24 C33 112.7(5) . . ?
C34 N24 C36 121.5(5) . . ?
C33 N24 C36 123.2(5) . . ?
C37 N25 C35 120.9(6) . . ?
C37 N25 C38 112.8(5) . . ?
C35 N25 C38 123.7(5) . . ?
C37 N26 C39 113.1(5) . . ?
C37 N26 C41 122.0(6) . . ?
C39 N26 C41 122.9(5) . . ?
C40 N27 C38 111.9(5) . . ?
C40 N27 C36 122.0(6) . . ?
C38 N27 C36 123.0(5) . . ?
C40 N28 C39 112.3(5) . . ?
C40 N28 C42 122.6(6) . . ?
C39 N28 C42 122.8(5) . . ?
C1 O1 Yb1 157.5(4) . . ?
C7 O2 Yb1 157.0(4) . . ?

_refine_diff_density_max         2.246
_refine_diff_density_min         -2.478
_refine_diff_density_rms         0.139



