# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

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

data_L10ZnEu
_audit_block_doi                 10.5517/ccdc.csd.cc1lrl86
_database_code_depnum_ccdc_archive 'CCDC 1482428'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7RA01469D 2017
_audit_update_record             
;
2016-05-29 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H114 Eu4 N10 O42 Zn2'
_chemical_formula_weight         2794.62

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'
Zn Zn 0.2839 1.4301 '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'

_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                   16.6693(5)
_cell_length_b                   17.1718(5)
_cell_length_c                   20.9256(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.355(3)
_cell_angle_gamma                90
_cell_volume                     5851.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4859
_cell_measurement_theta_min      3.6920
_cell_measurement_theta_max      27.6900

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             2792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.599
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            21584
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.438
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11537
_reflns_number_gt                8139
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+38.7758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11508
_refine_ls_number_parameters     695
_refine_ls_number_restraints     828
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1711
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.040
_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
Eu1 Eu -0.00257(2) 0.89289(2) 0.47450(2) 0.01840(13) Uani 1 1 d . . . . .
Eu2 Eu 0.19207(3) 0.99934(2) 0.57925(2) 0.01939(13) Uani 1 1 d . . . . .
Zn1 Zn -0.20881(6) 0.81161(6) 0.49504(5) 0.0231(2) Uani 1 1 d . . . . .
C1 C 0.3097(8) 0.6133(7) 0.6981(7) 0.065(3) Uani 1 1 d . U . . .
H1A H 0.3035 0.6277 0.7412 0.098 Uiso 1 1 calc R U . . .
H1B H 0.3661 0.6003 0.6995 0.098 Uiso 1 1 calc R U . . .
H1C H 0.2756 0.5690 0.6832 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2112(6) 0.7066(5) 0.6503(5) 0.0314(17) Uani 1 1 d . U . . .
C3 C 0.1986(6) 0.7726(5) 0.6105(5) 0.0292(16) Uani 1 1 d . U . . .
H3 H 0.2401 0.7901 0.5906 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1245(5) 0.8122(5) 0.6003(4) 0.0252(16) Uani 1 1 d . U . . .
C5 C 0.0623(5) 0.7862(5) 0.6327(4) 0.0251(15) Uani 1 1 d . U . . .
C6 C 0.0775(6) 0.7199(5) 0.6728(5) 0.0284(16) Uani 1 1 d . U . . .
H6 H 0.0372 0.7026 0.6941 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1507(6) 0.6797(5) 0.6814(5) 0.0315(17) Uani 1 1 d . U . . .
H7 H 0.1595 0.6354 0.7076 0.038 Uiso 1 1 calc R U . . .
C8 C -0.0187(6) 0.8261(5) 0.6224(5) 0.0265(15) Uani 1 1 d . U . . .
C9 C -0.1360(6) 0.8709(5) 0.6642(5) 0.0321(18) Uani 1 1 d . U . . .
H9A H -0.1388 0.9109 0.6311 0.039 Uiso 1 1 calc R U . . .
H9B H -0.1389 0.8964 0.7050 0.039 Uiso 1 1 calc R U . . .
C10 C -0.2105(6) 0.8160(5) 0.6442(5) 0.0320(18) Uani 1 1 d . U . . .
H10A H -0.2155 0.7837 0.6812 0.038 Uiso 1 1 calc R U . . .
H10B H -0.2603 0.8465 0.6316 0.038 Uiso 1 1 calc R U . . .
C11 C -0.1907(6) 0.6937(6) 0.6024(5) 0.0379(17) Uani 1 1 d . U . . .
H11 H -0.1933 0.6794 0.6448 0.046 Uiso 1 1 calc R U . . .
C12 C -0.1762(7) 0.6315(6) 0.5602(6) 0.0418(18) Uani 1 1 d . U . . .
C13 C -0.1737(7) 0.5543(6) 0.5864(6) 0.051(2) Uani 1 1 d . U . . .
H13 H -0.1819 0.5477 0.6286 0.062 Uiso 1 1 calc R U . . .
C14 C -0.1601(8) 0.4909(6) 0.5525(6) 0.054(2) Uani 1 1 d . U . . .
H14 H -0.1625 0.4415 0.5701 0.065 Uiso 1 1 calc R U . . .
C15 C -0.1422(8) 0.4996(6) 0.4908(6) 0.053(2) Uani 1 1 d . U . . .
H15 H -0.1308 0.4562 0.4676 0.063 Uiso 1 1 calc R U . . .
C16 C -0.1418(7) 0.5732(6) 0.4644(6) 0.0438(19) Uani 1 1 d . U . . .
C17 C -0.1606(7) 0.6407(6) 0.4971(6) 0.0427(19) Uani 1 1 d . U . . .
C18 C -0.0917(8) 0.5241(7) 0.3735(6) 0.060(3) Uani 1 1 d . U . . .
H18A H -0.0408 0.5071 0.4006 0.090 Uiso 1 1 calc R U . . .
H18B H -0.0826 0.5405 0.3318 0.090 Uiso 1 1 calc R U . . .
H18C H -0.1304 0.4819 0.3674 0.090 Uiso 1 1 calc R U . . .
C19 C 0.6247(9) 0.8128(9) 0.7696(9) 0.090(4) Uani 1 1 d . U . . .
H19A H 0.6602 0.8529 0.7598 0.135 Uiso 1 1 calc R U . . .
H19B H 0.6516 0.7632 0.7705 0.135 Uiso 1 1 calc R U . . .
H19C H 0.6121 0.8228 0.8116 0.135 Uiso 1 1 calc R U . . .
C20 C 0.5060(6) 0.8789(6) 0.7087(5) 0.0353(18) Uani 1 1 d . U . . .
C21 C 0.5318(6) 0.9460(6) 0.7422(5) 0.0364(17) Uani 1 1 d . U . . .
H21A H 0.5801 0.9468 0.7742 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4846(6) 1.0126(6) 0.7275(5) 0.0324(17) Uani 1 1 d . U . . .
H22 H 0.5031 1.0587 0.7490 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4102(5) 1.0132(5) 0.6815(4) 0.0255(15) Uani 1 1 d . U . . .
C24 C 0.3822(5) 0.9425(5) 0.6477(4) 0.0262(16) Uani 1 1 d . U . . .
C25 C 0.4338(5) 0.8763(6) 0.6630(5) 0.0299(16) Uani 1 1 d . U . . .
H25 H 0.4181 0.8297 0.6412 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3624(5) 1.0847(5) 0.6673(4) 0.0274(15) Uani 1 1 d . U . . .
C27 C 0.3592(6) 1.2269(5) 0.6581(5) 0.0301(18) Uani 1 1 d . U . . .
H27A H 0.3827 1.2633 0.6924 0.036 Uiso 1 1 calc R U . . .
H27B H 0.3017 1.2200 0.6592 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3654(6) 1.2608(6) 0.5928(5) 0.0374(19) Uani 1 1 d . U . . .
H28A H 0.3339 1.3086 0.5852 0.045 Uiso 1 1 calc R U . . .
H28B H 0.4222 1.2729 0.5929 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3869(6) 1.1680(6) 0.5172(5) 0.0331(16) Uani 1 1 d . U . . .
H29 H 0.4398 1.1882 0.5269 0.040 Uiso 1 1 calc R U . . .
C30 C 0.3751(6) 1.0978(6) 0.4767(5) 0.0331(16) Uani 1 1 d . U . . .
C31 C 0.4380(6) 1.0718(6) 0.4471(5) 0.0388(18) Uani 1 1 d . U . . .
H52 H 0.4826 1.1042 0.4468 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4356(6) 0.9999(6) 0.4185(5) 0.0382(18) Uani 1 1 d . U . . .
H85 H 0.4764 0.9845 0.3971 0.046 Uiso 1 1 calc R U . . .
C33 C 0.3722(6) 0.9516(6) 0.4220(5) 0.0392(18) Uani 1 1 d . U . . .
H65 H 0.3713 0.9017 0.4044 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3095(6) 0.9744(6) 0.4509(5) 0.0326(17) Uani 1 1 d . U . . .
C35 C 0.3072(6) 1.0503(6) 0.4749(5) 0.0297(16) Uani 1 1 d . U . . .
C36 C 0.2530(6) 0.8463(5) 0.4530(5) 0.038(2) Uani 1 1 d . U . . .
H36A H 0.2538 0.8329 0.4086 0.057 Uiso 1 1 calc R U . . .
H36B H 0.2081 0.8202 0.4659 0.057 Uiso 1 1 calc R U . . .
H36C H 0.3038 0.8306 0.4812 0.057 Uiso 1 1 calc R U . . .
C37 C 0.0688(6) 0.9019(5) 0.3342(4) 0.0287(17) Uani 1 1 d . U . . .
H37 H 0.1119 0.8873 0.3150 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0128(6) 0.9585(5) 0.2992(4) 0.0280(16) Uani 1 1 d . U . . .
C39 C 0.0259(6) 0.9841(6) 0.2373(5) 0.0324(17) Uani 1 1 d . U . . .
H39 H 0.0717 0.9668 0.2228 0.039 Uiso 1 1 calc R U . . .
C40 C -0.0278(6) 1.0332(6) 0.1995(5) 0.0327(17) Uani 1 1 d . U . . .
H40 H -0.0183 1.0504 0.1596 0.039 Uiso 1 1 calc R U . . .
C41 C -0.0976(6) 1.0580(5) 0.2210(4) 0.0312(17) Uani 1 1 d . U . . .
H41 H -0.1352 1.0905 0.1945 0.037 Uiso 1 1 calc R U . . .
C42 C -0.1114(6) 1.0353(5) 0.2805(4) 0.0265(16) Uani 1 1 d . U . . .
C43 C -0.0549(6) 0.9868(5) 0.3215(4) 0.0261(16) Uani 1 1 d . U . . .
C44 C -0.2384(6) 1.1046(6) 0.2630(5) 0.036(2) Uani 1 1 d . U . . .
H44A H -0.2123 1.1519 0.2539 0.054 Uiso 1 1 calc R U . . .
H44B H -0.2822 1.1168 0.2846 0.054 Uiso 1 1 calc R U . . .
H44C H -0.2602 1.0778 0.2228 0.054 Uiso 1 1 calc R U . . .
C45 C 0.0504(7) 0.6903(6) 0.4656(6) 0.050(3) Uani 1 1 d . U . . .
H45A H 0.1006 0.7097 0.4561 0.076 Uiso 1 1 calc R U . . .
H45B H 0.0270 0.6522 0.4334 0.076 Uiso 1 1 calc R U . . .
H45C H 0.0616 0.6667 0.5082 0.076 Uiso 1 1 calc R U . . .
C46 C 0.2570(10) 0.9671(11) 0.2597(8) 0.089(4) Uani 1 1 d . U . . .
H46A H 0.2415 0.9861 0.2985 0.134 Uiso 1 1 calc R U . . .
H46B H 0.2344 1.0004 0.2235 0.134 Uiso 1 1 calc R U . . .
H46C H 0.3158 0.9667 0.2662 0.134 Uiso 1 1 calc R U . . .
C47 C 0.9031(7) 0.7365(8) 0.3033(6) 0.059(3) Uani 1 1 d . . . . .
H47A H 0.9523 0.7576 0.3301 0.089 Uiso 1 1 calc R U . . .
H47B H 0.8908 0.7636 0.2622 0.089 Uiso 1 1 calc R U . . .
H47C H 0.9109 0.6822 0.2957 0.089 Uiso 1 1 calc R U . . .
N1 N -0.0572(4) 0.8303(4) 0.6723(4) 0.0265(17) Uani 1 1 d . . . . .
H1 H -0.0356 0.8091 0.7092 0.032 Uiso 1 1 calc R U . . .
N2 N -0.2004(4) 0.7658(5) 0.5888(4) 0.0280(17) Uani 1 1 d . . . . .
N3 N 0.4009(5) 1.1529(4) 0.6710(4) 0.0271(17) Uani 1 1 d . . . . .
H3A H 0.4537 1.1530 0.6817 0.032 Uiso 1 1 calc R U . . .
N4 N 0.3337(5) 1.2047(4) 0.5406(4) 0.0290(18) Uani 1 1 d . . . . .
N5 N 0.3962(7) 0.7680(8) 0.3020(6) 0.065(3) Uani 1 1 d . . . . .
O1 O 0.2872(6) 0.6735(6) 0.6567(4) 0.075(3) Uani 1 1 d . . . . .
O2 O 0.1142(3) 0.8743(3) 0.5607(3) 0.0207(13) Uani 1 1 d . . . . .
O3 O -0.0516(3) 0.8546(3) 0.5683(3) 0.0243(13) Uani 1 1 d . . . . .
O4 O -0.1595(4) 0.7084(3) 0.4694(3) 0.0311(15) Uani 1 1 d . . . . .
O5 O -0.1238(5) 0.5883(4) 0.4047(4) 0.0439(18) Uani 1 1 d . . . . .
O6 O 0.5503(4) 0.8118(4) 0.7206(4) 0.056(2) Uani 1 1 d . . . . .
O7 O 0.3127(4) 0.9367(3) 0.6051(3) 0.0272(14) Uani 1 1 d . . . . .
O8 O 0.2843(3) 1.0817(3) 0.6519(3) 0.0274(14) Uani 1 1 d . . . . .
O9 O 0.2417(3) 1.0712(3) 0.4975(3) 0.0221(13) Uani 1 1 d . . . . .
O10 O 0.2434(4) 0.9275(4) 0.4579(3) 0.0332(16) Uani 1 1 d . . . . .
O11 O 0.0666(4) 0.8700(4) 0.3868(3) 0.0279(14) Uani 1 1 d . . . . .
O12 O -0.0698(3) 0.9681(3) 0.3791(3) 0.0209(13) Uani 1 1 d . . . . .
O13 O -0.1791(4) 1.0556(3) 0.3048(3) 0.0241(13) Uani 1 1 d . . . . .
O14 O -0.1430(3) 0.8634(3) 0.4375(3) 0.0198(12) Uani 1 1 d . . . . .
H14A H -0.1004 0.8403 0.4201 0.024 Uiso 1 1 d R U . . .
O15 O 0.0788(3) 1.0056(3) 0.4883(3) 0.0175(12) Uani 1 1 d . . . . .
H15A H 0.0671 0.9773 0.4504 0.021 Uiso 1 1 d R U . . .
O16 O -0.0057(4) 0.7527(3) 0.4643(3) 0.0321(15) Uani 1 1 d . . . . .
H16 H -0.0491 0.7344 0.4572 0.039 Uiso 1 1 d R U . . .
O17 O 0.3235(6) 0.7607(7) 0.3090(6) 0.099(4) Uani 1 1 d . . . . .
O18 O 0.4175(7) 0.8291(8) 0.2802(7) 0.108(4) Uani 1 1 d . . . . .
O19 O 0.4447(6) 0.7166(8) 0.3078(5) 0.091(4) Uani 1 1 d . . . . .
O20 O 0.2252(7) 0.8873(7) 0.2457(7) 0.105(4) Uani 1 1 d . . . . .
H20 H 0.2636 0.8563 0.2524 0.157 Uiso 1 1 calc R U . . .
O21 O 0.8370(4) 0.7457(4) 0.3356(3) 0.0408(17) Uani 1 1 d . . . . .
H21 H 0.8463 0.7204 0.3696 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O15 2.345(5) . ?
Eu1 O14 2.358(5) . ?
Eu1 O3 2.375(6) . ?
Eu1 O2 2.376(6) . ?
Eu1 O15 2.384(5) 3_576 ?
Eu1 O11 2.399(6) . ?
Eu1 O16 2.416(6) . ?
Eu1 O12 2.439(5) . ?
Eu1 Eu2 3.6260(6) 3_576 ?
Eu1 Eu1 3.8260(8) 3_576 ?
Eu1 H14A 1.9942 . ?
Eu1 H15A 1.9896 . ?
Eu2 O7 2.242(6) . ?
Eu2 O15 2.378(5) . ?
Eu2 O8 2.382(6) . ?
Eu2 O9 2.396(6) . ?
Eu2 O12 2.447(5) 3_576 ?
Eu2 O14 2.496(5) 3_576 ?
Eu2 O2 2.496(5) . ?
Eu2 O13 2.655(6) 3_576 ?
Eu2 O10 3.104(6) . ?
Eu2 Eu1 3.6260(6) 3_576 ?
Eu2 Zn1 3.6358(10) 3_576 ?
Zn1 O14 2.002(6) . ?
Zn1 O4 2.072(6) . ?
Zn1 N4 2.074(7) 3_576 ?
Zn1 N2 2.091(7) . ?
Zn1 O9 2.100(6) 3_576 ?
Zn1 Eu2 3.6358(10) 3_576 ?
C1 O1 1.350(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.368(12) . ?
C2 C7 1.392(13) . ?
C2 C3 1.395(13) . ?
C3 C4 1.386(12) . ?
C3 H3 0.9300 . ?
C4 O2 1.338(10) . ?
C4 C5 1.427(12) . ?
C5 C6 1.406(12) . ?
C5 C8 1.487(12) . ?
C6 C7 1.380(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.248(10) . ?
C8 N1 1.339(11) . ?
C9 N1 1.464(11) . ?
C9 C10 1.544(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.481(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.274(12) . ?
C11 C12 1.439(14) . ?
C11 H11 0.9300 . ?
C12 C17 1.408(15) . ?
C12 C13 1.431(14) . ?
C13 C14 1.345(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(14) . ?
C15 H15 0.9300 . ?
C16 O5 1.372(13) . ?
C16 C17 1.415(14) . ?
C17 O4 1.301(11) . ?
C18 O5 1.440(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O6 1.430(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O6 1.364(11) . ?
C20 C21 1.368(14) . ?
C20 C25 1.369(13) . ?
C21 C22 1.386(13) . ?
C21 H21A 0.9300 . ?
C22 C23 1.397(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.433(13) . ?
C23 C26 1.459(12) . ?
C24 O7 1.305(10) . ?
C24 C25 1.419(12) . ?
C25 H25 0.9300 . ?
C26 O8 1.273(10) . ?
C26 N3 1.331(11) . ?
C27 N3 1.445(11) . ?
C27 C28 1.509(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N4 1.468(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N4 1.268(12) . ?
C29 C30 1.461(14) . ?
C29 H29 0.9300 . ?
C30 C35 1.389(13) . ?
C30 C31 1.401(13) . ?
C31 C32 1.368(14) . ?
C31 H52 0.9300 . ?
C32 C33 1.358(14) . ?
C32 H85 0.9300 . ?
C33 C34 1.372(13) . ?
C33 H65 0.9300 . ?
C34 O10 1.397(11) . ?
C34 C35 1.400(13) . ?
C35 O9 1.329(10) . ?
C36 O10 1.408(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O11 1.237(10) . ?
C37 C38 1.434(13) . ?
C37 H37 0.9300 . ?
C38 C43 1.399(12) . ?
C38 C39 1.428(12) . ?
C39 C40 1.355(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.401(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.370(12) . ?
C41 H41 0.9300 . ?
C42 O13 1.378(10) . ?
C42 C43 1.404(13) . ?
C43 O12 1.321(10) . ?
C44 O13 1.442(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O16 1.420(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 O20 1.476(18) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O21 1.420(13) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N1 H1 0.8600 . ?
N3 H3A 0.8600 . ?
N4 Zn1 2.074(7) 3_576 ?
N5 O19 1.186(14) . ?
N5 O18 1.227(15) . ?
N5 O17 1.257(13) . ?
O9 Zn1 2.101(6) 3_576 ?
O12 Eu2 2.447(5) 3_576 ?
O13 Eu2 2.655(6) 3_576 ?
O14 Eu2 2.496(5) 3_576 ?
O14 H14A 0.9507 . ?
O15 Eu1 2.384(5) 3_576 ?
O15 H15A 0.9155 . ?
O16 H16 0.7739 . ?
O20 H20 0.8200 . ?
O21 H21 0.8200 . ?

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
O15 Eu1 O14 136.51(19) . . ?
O15 Eu1 O3 114.77(19) . . ?
O14 Eu1 O3 73.6(2) . . ?
O15 Eu1 O2 70.05(19) . . ?
O14 Eu1 O2 144.57(19) . . ?
O3 Eu1 O2 72.91(19) . . ?
O15 Eu1 O15 72.0(2) . 3_576 ?
O14 Eu1 O15 72.73(18) . 3_576 ?
O3 Eu1 O15 68.36(19) . 3_576 ?
O2 Eu1 O15 104.97(19) . 3_576 ?
O15 Eu1 O11 82.5(2) . . ?
O14 Eu1 O11 108.6(2) . . ?
O3 Eu1 O11 153.3(2) . . ?
O2 Eu1 O11 96.3(2) . . ?
O15 Eu1 O11 138.3(2) 3_576 . ?
O15 Eu1 O16 146.5(2) . . ?
O14 Eu1 O16 75.9(2) . . ?
O3 Eu1 O16 78.0(2) . . ?
O2 Eu1 O16 86.1(2) . . ?
O15 Eu1 O16 138.99(19) 3_576 . ?
O11 Eu1 O16 76.9(2) . . ?
O15 Eu1 O12 79.42(19) . . ?
O14 Eu1 O12 66.14(19) . . ?
O3 Eu1 O12 130.07(19) . . ?
O2 Eu1 O12 148.31(19) . . ?
O15 Eu1 O12 72.29(19) 3_576 . ?
O11 Eu1 O12 70.9(2) . . ?
O16 Eu1 O12 117.2(2) . . ?
O15 Eu1 Eu2 93.43(13) . 3_576 ?
O14 Eu1 Eu2 43.13(13) . 3_576 ?
O3 Eu1 Eu2 88.09(14) . 3_576 ?
O2 Eu1 Eu2 145.31(13) . 3_576 ?
O15 Eu1 Eu2 40.36(13) 3_576 3_576 ?
O11 Eu1 Eu2 112.05(15) . 3_576 ?
O16 Eu1 Eu2 118.69(15) . 3_576 ?
O12 Eu1 Eu2 42.16(13) . 3_576 ?
O15 Eu1 Eu1 36.35(13) . 3_576 ?
O14 Eu1 Eu1 105.05(13) . 3_576 ?
O3 Eu1 Eu1 91.55(14) . 3_576 ?
O2 Eu1 Eu1 87.24(13) . 3_576 ?
O15 Eu1 Eu1 35.66(13) 3_576 3_576 ?
O11 Eu1 Eu1 112.64(15) . 3_576 ?
O16 Eu1 Eu1 168.91(16) . 3_576 ?
O12 Eu1 Eu1 72.42(14) . 3_576 ?
Eu2 Eu1 Eu1 64.015(13) 3_576 3_576 ?
O15 Eu1 H14A 145.6 . . ?
O14 Eu1 H14A 23.4 . . ?
O3 Eu1 H14A 87.8 . . ?
O2 Eu1 H14A 144.0 . . ?
O15 Eu1 H14A 95.1 3_576 . ?
O11 Eu1 H14A 87.6 . . ?
O16 Eu1 H14A 59.9 . . ?
O12 Eu1 H14A 66.2 . . ?
Eu2 Eu1 H14A 60.2 3_576 . ?
Eu1 Eu1 H14A 124.2 3_576 . ?
O15 Eu1 H15A 22.5 . . ?
O14 Eu1 H15A 131.8 . . ?
O3 Eu1 H15A 137.3 . . ?
O2 Eu1 H15A 82.1 . . ?
O15 Eu1 H15A 86.0 3_576 . ?
O11 Eu1 H15A 61.5 . . ?
O16 Eu1 H15A 134.9 . . ?
O12 Eu1 H15A 66.3 . . ?
Eu2 Eu1 H15A 93.8 3_576 . ?
Eu1 Eu1 H15A 52.5 3_576 . ?
H14A Eu1 H15A 129.5 . . ?
O7 Eu2 O15 137.0(2) . . ?
O7 Eu2 O8 73.0(2) . . ?
O15 Eu2 O8 140.98(19) . . ?
O7 Eu2 O9 89.5(2) . . ?
O15 Eu2 O9 75.02(19) . . ?
O8 Eu2 O9 82.9(2) . . ?
O7 Eu2 O12 142.8(2) . 3_576 ?
O15 Eu2 O12 72.25(19) . 3_576 ?
O8 Eu2 O12 96.3(2) . 3_576 ?
O9 Eu2 O12 125.29(18) . 3_576 ?
O7 Eu2 O14 137.5(2) . 3_576 ?
O15 Eu2 O14 70.41(18) . 3_576 ?
O8 Eu2 O14 71.10(19) . 3_576 ?
O9 Eu2 O14 64.28(18) . 3_576 ?
O12 Eu2 O14 63.97(18) 3_576 3_576 ?
O7 Eu2 O2 92.0(2) . . ?
O15 Eu2 O2 67.50(18) . . ?
O8 Eu2 O2 148.6(2) . . ?
O9 Eu2 O2 125.41(19) . . ?
O12 Eu2 O2 78.86(18) 3_576 . ?
O14 Eu2 O2 130.31(18) 3_576 . ?
O7 Eu2 O13 81.5(2) . 3_576 ?
O15 Eu2 O13 122.77(18) . 3_576 ?
O8 Eu2 O13 78.2(2) . 3_576 ?
O9 Eu2 O13 160.70(19) . 3_576 ?
O12 Eu2 O13 61.26(18) 3_576 3_576 ?
O14 Eu2 O13 112.09(18) 3_576 3_576 ?
O2 Eu2 O13 72.24(18) . 3_576 ?
O7 Eu2 O10 67.5(2) . . ?
O15 Eu2 O10 70.97(18) . . ?
O8 Eu2 O10 120.34(19) . . ?
O9 Eu2 O10 54.73(18) . . ?
O12 Eu2 O10 141.12(18) 3_576 . ?
O14 Eu2 O10 113.58(18) 3_576 . ?
O2 Eu2 O10 75.87(17) . . ?
O13 Eu2 O10 134.19(17) 3_576 . ?
O7 Eu2 Eu1 175.17(16) . 3_576 ?
O15 Eu2 Eu1 40.48(13) . 3_576 ?
O8 Eu2 Eu1 107.16(14) . 3_576 ?
O9 Eu2 Eu1 85.78(14) . 3_576 ?
O12 Eu2 Eu1 42.00(13) 3_576 3_576 ?
O14 Eu2 Eu1 40.22(12) 3_576 3_576 ?
O2 Eu2 Eu1 90.09(13) . 3_576 ?
O13 Eu2 Eu1 103.25(12) 3_576 3_576 ?
O10 Eu2 Eu1 108.87(12) . 3_576 ?
O7 Eu2 Zn1 112.61(16) . 3_576 ?
O15 Eu2 Zn1 74.82(12) . 3_576 ?
O8 Eu2 Zn1 69.17(15) . 3_576 ?
O9 Eu2 Zn1 33.39(13) . 3_576 ?
O12 Eu2 Zn1 95.41(13) 3_576 3_576 ?
O14 Eu2 Zn1 31.70(13) 3_576 3_576 ?
O2 Eu2 Zn1 141.88(13) . 3_576 ?
O13 Eu2 Zn1 137.46(13) 3_576 3_576 ?
O10 Eu2 Zn1 86.87(12) . 3_576 ?
Eu1 Eu2 Zn1 63.456(18) 3_576 3_576 ?
O14 Zn1 O4 85.7(2) . . ?
O14 Zn1 N4 118.8(3) . 3_576 ?
O4 Zn1 N4 102.4(3) . 3_576 ?
O14 Zn1 N2 142.7(3) . . ?
O4 Zn1 N2 88.3(3) . . ?
N4 Zn1 N2 98.5(3) 3_576 . ?
O14 Zn1 O9 78.7(2) . 3_576 ?
O4 Zn1 O9 164.4(2) . 3_576 ?
N4 Zn1 O9 84.2(3) 3_576 3_576 ?
N2 Zn1 O9 104.8(3) . 3_576 ?
O14 Zn1 Eu2 40.93(16) . 3_576 ?
O4 Zn1 Eu2 125.60(17) . 3_576 ?
N4 Zn1 Eu2 97.5(2) 3_576 3_576 ?
N2 Zn1 Eu2 137.8(2) . 3_576 ?
O9 Zn1 Eu2 38.88(15) 3_576 3_576 ?
O1 C1 H1A 109.5 . . ?
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 . . ?
O1 C2 C7 124.3(9) . . ?
O1 C2 C3 114.5(9) . . ?
C7 C2 C3 121.1(9) . . ?
C4 C3 C2 120.4(9) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
O2 C4 C3 118.6(8) . . ?
O2 C4 C5 122.2(8) . . ?
C3 C4 C5 119.2(8) . . ?
C6 C5 C4 118.7(8) . . ?
C6 C5 C8 120.1(8) . . ?
C4 C5 C8 121.2(8) . . ?
C7 C6 C5 121.6(9) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 118.9(9) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
O3 C8 N1 119.7(8) . . ?
O3 C8 C5 121.4(8) . . ?
N1 C8 C5 118.9(8) . . ?
N1 C9 C10 113.0(7) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C9 110.3(7) . . ?
N2 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C12 128.0(10) . . ?
N2 C11 H11 116.0 . . ?
C12 C11 H11 116.0 . . ?
C17 C12 C13 117.8(10) . . ?
C17 C12 C11 125.5(9) . . ?
C13 C12 C11 116.6(10) . . ?
C14 C13 C12 122.9(11) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 119.7(11) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.3(11) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
O5 C16 C15 123.9(10) . . ?
O5 C16 C17 113.6(9) . . ?
C15 C16 C17 122.4(11) . . ?
O4 C17 C12 122.8(10) . . ?
O4 C17 C16 119.4(10) . . ?
C12 C17 C16 117.8(9) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 C21 121.3(9) . . ?
O6 C20 C25 117.4(9) . . ?
C21 C20 C25 121.3(9) . . ?
C20 C21 C22 118.6(10) . . ?
C20 C21 H21A 120.7 . . ?
C22 C21 H21A 120.7 . . ?
C21 C22 C23 122.6(10) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 118.7(8) . . ?
C22 C23 C26 120.9(9) . . ?
C24 C23 C26 120.4(8) . . ?
O7 C24 C25 120.0(9) . . ?
O7 C24 C23 123.3(8) . . ?
C25 C24 C23 116.7(8) . . ?
C20 C25 C24 122.0(9) . . ?
C20 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
O8 C26 N3 120.3(8) . . ?
O8 C26 C23 120.2(8) . . ?
N3 C26 C23 119.5(8) . . ?
N3 C27 C28 112.6(8) . . ?
N3 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
N3 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
N4 C28 C27 109.8(8) . . ?
N4 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
N4 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N4 C29 C30 128.0(9) . . ?
N4 C29 H29 116.0 . . ?
C30 C29 H29 116.0 . . ?
C35 C30 C31 118.9(9) . . ?
C35 C30 C29 120.5(8) . . ?
C31 C30 C29 119.9(9) . . ?
C32 C31 C30 121.8(10) . . ?
C32 C31 H52 119.1 . . ?
C30 C31 H52 119.1 . . ?
C33 C32 C31 118.5(9) . . ?
C33 C32 H85 120.7 . . ?
C31 C32 H85 120.7 . . ?
C32 C33 C34 121.6(10) . . ?
C32 C33 H65 119.2 . . ?
C34 C33 H65 119.2 . . ?
C33 C34 O10 125.0(9) . . ?
C33 C34 C35 120.4(9) . . ?
O10 C34 C35 114.7(7) . . ?
O9 C35 C30 123.9(9) . . ?
O9 C35 C34 117.8(8) . . ?
C30 C35 C34 118.2(8) . . ?
O10 C36 H36A 109.5 . . ?
O10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O11 C37 C38 127.9(9) . . ?
O11 C37 H37 116.1 . . ?
C38 C37 H37 116.1 . . ?
C43 C38 C39 119.1(8) . . ?
C43 C38 C37 123.3(8) . . ?
C39 C38 C37 117.6(8) . . ?
C40 C39 C38 120.8(9) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.4(9) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 121.3(9) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 O13 125.0(8) . . ?
C41 C42 C43 120.2(8) . . ?
O13 C42 C43 114.8(7) . . ?
O12 C43 C38 122.9(8) . . ?
O12 C43 C42 118.0(8) . . ?
C38 C43 C42 119.1(8) . . ?
O13 C44 H44A 109.5 . . ?
O13 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O13 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O16 C45 H45A 109.5 . . ?
O16 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O16 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O20 C46 H46A 109.5 . . ?
O20 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O20 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O21 C47 H47A 109.5 . . ?
O21 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O21 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C8 N1 C9 120.2(8) . . ?
C8 N1 H1 119.9 . . ?
C9 N1 H1 119.9 . . ?
C11 N2 C10 114.9(8) . . ?
C11 N2 Zn1 123.7(7) . . ?
C10 N2 Zn1 121.3(6) . . ?
C26 N3 C27 123.8(8) . . ?
C26 N3 H3A 118.1 . . ?
C27 N3 H3A 118.1 . . ?
C29 N4 C28 116.4(8) . . ?
C29 N4 Zn1 121.7(7) . 3_576 ?
C28 N4 Zn1 122.0(6) . 3_576 ?
O19 N5 O18 115.4(12) . . ?
O19 N5 O17 124.6(14) . . ?
O18 N5 O17 119.4(14) . . ?
C1 O1 C2 120.5(11) . . ?
C4 O2 Eu1 123.6(5) . . ?
C4 O2 Eu2 126.6(5) . . ?
Eu1 O2 Eu2 108.4(2) . . ?
C8 O3 Eu1 134.1(6) . . ?
C17 O4 Zn1 127.2(6) . . ?
C16 O5 C18 116.3(9) . . ?
C20 O6 C19 118.3(10) . . ?
C24 O7 Eu2 138.4(6) . . ?
C26 O8 Eu2 132.0(6) . . ?
C35 O9 Zn1 122.2(5) . 3_576 ?
C35 O9 Eu2 123.4(5) . . ?
Zn1 O9 Eu2 107.7(2) 3_576 . ?
C34 O10 C36 117.3(7) . . ?
C34 O10 Eu2 102.5(5) . . ?
C36 O10 Eu2 120.5(6) . . ?
C37 O11 Eu1 136.0(6) . . ?
C43 O12 Eu1 137.1(5) . . ?
C43 O12 Eu2 127.1(5) . 3_576 ?
Eu1 O12 Eu2 95.84(19) . 3_576 ?
C42 O13 C44 115.7(7) . . ?
C42 O13 Eu2 118.7(5) . 3_576 ?
C44 O13 Eu2 125.6(5) . 3_576 ?
Zn1 O14 Eu1 122.1(3) . . ?
Zn1 O14 Eu2 107.4(2) . 3_576 ?
Eu1 O14 Eu2 96.64(19) . 3_576 ?
Zn1 O14 H14A 126.5 . . ?
Eu1 O14 H14A 56.3 . . ?
Eu2 O14 H14A 126.1 3_576 . ?
Eu1 O15 Eu2 113.6(2) . . ?
Eu1 O15 Eu1 108.0(2) . 3_576 ?
Eu2 O15 Eu1 99.17(19) . 3_576 ?
Eu1 O15 H15A 56.3 . . ?
Eu2 O15 H15A 131.0 . . ?
Eu1 O15 H15A 129.9 3_576 . ?
C45 O16 Eu1 138.5(6) . . ?
C45 O16 H16 106.3 . . ?
Eu1 O16 H16 115.1 . . ?
C46 O20 H20 109.5 . . ?
C47 O21 H21 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -179.4(9) . . . . ?
C7 C2 C3 C4 -1.0(14) . . . . ?
C2 C3 C4 O2 -178.7(8) . . . . ?
C2 C3 C4 C5 2.0(13) . . . . ?
O2 C4 C5 C6 179.3(8) . . . . ?
C3 C4 C5 C6 -1.5(13) . . . . ?
O2 C4 C5 C8 1.8(13) . . . . ?
C3 C4 C5 C8 -179.0(8) . . . . ?
C4 C5 C6 C7 0.0(14) . . . . ?
C8 C5 C6 C7 177.5(8) . . . . ?
C5 C6 C7 C2 1.1(14) . . . . ?
O1 C2 C7 C6 177.7(10) . . . . ?
C3 C2 C7 C6 -0.6(14) . . . . ?
C6 C5 C8 O3 -142.6(9) . . . . ?
C4 C5 C8 O3 34.8(13) . . . . ?
C6 C5 C8 N1 36.4(13) . . . . ?
C4 C5 C8 N1 -146.1(9) . . . . ?
N1 C9 C10 N2 -48.6(10) . . . . ?
N2 C11 C12 C17 7.7(19) . . . . ?
N2 C11 C12 C13 -175.3(11) . . . . ?
C17 C12 C13 C14 -2.3(18) . . . . ?
C11 C12 C13 C14 -179.5(12) . . . . ?
C12 C13 C14 C15 4(2) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C15 C16 O5 179.0(11) . . . . ?
C14 C15 C16 C17 -1.5(19) . . . . ?
C13 C12 C17 O4 -178.4(10) . . . . ?
C11 C12 C17 O4 -1.5(19) . . . . ?
C13 C12 C17 C16 -1.4(17) . . . . ?
C11 C12 C17 C16 175.5(11) . . . . ?
O5 C16 C17 O4 0.0(16) . . . . ?
C15 C16 C17 O4 -179.6(11) . . . . ?
O5 C16 C17 C12 -177.1(10) . . . . ?
C15 C16 C17 C12 3.3(18) . . . . ?
O6 C20 C21 C22 179.3(9) . . . . ?
C25 C20 C21 C22 -2.0(15) . . . . ?
C20 C21 C22 C23 2.4(15) . . . . ?
C21 C22 C23 C24 -0.8(14) . . . . ?
C21 C22 C23 C26 -179.9(9) . . . . ?
C22 C23 C24 O7 178.4(8) . . . . ?
C26 C23 C24 O7 -2.6(14) . . . . ?
C22 C23 C24 C25 -1.1(13) . . . . ?
C26 C23 C24 C25 177.9(8) . . . . ?
O6 C20 C25 C24 178.9(9) . . . . ?
C21 C20 C25 C24 0.1(15) . . . . ?
O7 C24 C25 C20 -178.0(9) . . . . ?
C23 C24 C25 C20 1.5(13) . . . . ?
C22 C23 C26 O8 -147.3(9) . . . . ?
C24 C23 C26 O8 33.7(13) . . . . ?
C22 C23 C26 N3 32.1(13) . . . . ?
C24 C23 C26 N3 -146.9(9) . . . . ?
N3 C27 C28 N4 56.0(10) . . . . ?
N4 C29 C30 C35 -18.9(16) . . . . ?
N4 C29 C30 C31 170.5(10) . . . . ?
C35 C30 C31 C32 -2.3(15) . . . . ?
C29 C30 C31 C32 168.5(10) . . . . ?
C30 C31 C32 C33 -3.2(16) . . . . ?
C31 C32 C33 C34 2.8(16) . . . . ?
C32 C33 C34 O10 -178.3(10) . . . . ?
C32 C33 C34 C35 3.2(16) . . . . ?
C31 C30 C35 O9 -175.3(9) . . . . ?
C29 C30 C35 O9 13.9(15) . . . . ?
C31 C30 C35 C34 8.1(14) . . . . ?
C29 C30 C35 C34 -162.6(9) . . . . ?
C33 C34 C35 O9 174.6(9) . . . . ?
O10 C34 C35 O9 -4.1(13) . . . . ?
C33 C34 C35 C30 -8.7(14) . . . . ?
O10 C34 C35 C30 172.7(8) . . . . ?
O11 C37 C38 C43 0.3(16) . . . . ?
O11 C37 C38 C39 -176.9(9) . . . . ?
C43 C38 C39 C40 -2.0(15) . . . . ?
C37 C38 C39 C40 175.4(9) . . . . ?
C38 C39 C40 C41 -1.2(15) . . . . ?
C39 C40 C41 C42 2.0(15) . . . . ?
C40 C41 C42 O13 -178.6(9) . . . . ?
C40 C41 C42 C43 0.5(15) . . . . ?
C39 C38 C43 O12 -177.6(8) . . . . ?
C37 C38 C43 O12 5.2(14) . . . . ?
C39 C38 C43 C42 4.5(14) . . . . ?
C37 C38 C43 C42 -172.8(9) . . . . ?
C41 C42 C43 O12 178.2(8) . . . . ?
O13 C42 C43 O12 -2.5(12) . . . . ?
C41 C42 C43 C38 -3.8(14) . . . . ?
O13 C42 C43 C38 175.5(8) . . . . ?
O3 C8 N1 C9 -2.5(13) . . . . ?
C5 C8 N1 C9 178.5(8) . . . . ?
C10 C9 N1 C8 93.7(10) . . . . ?
C12 C11 N2 C10 -177.3(10) . . . . ?
C12 C11 N2 Zn1 6.2(15) . . . . ?
C9 C10 N2 C11 112.9(9) . . . . ?
C9 C10 N2 Zn1 -70.5(9) . . . . ?
O8 C26 N3 C27 -0.4(13) . . . . ?
C23 C26 N3 C27 -179.7(8) . . . . ?
C28 C27 N3 C26 -105.0(10) . . . . ?
C30 C29 N4 C28 164.7(9) . . . . ?
C30 C29 N4 Zn1 -17.0(14) . . . 3_576 ?
C27 C28 N4 C29 -103.5(10) . . . . ?
C27 C28 N4 Zn1 78.2(9) . . . 3_576 ?
C7 C2 O1 C1 -3.9(17) . . . . ?
C3 C2 O1 C1 174.5(11) . . . . ?
C3 C4 O2 Eu1 130.7(7) . . . . ?
C5 C4 O2 Eu1 -50.1(10) . . . . ?
C3 C4 O2 Eu2 -64.5(10) . . . . ?
C5 C4 O2 Eu2 114.7(8) . . . . ?
N1 C8 O3 Eu1 161.5(6) . . . . ?
C5 C8 O3 Eu1 -19.4(13) . . . . ?
C12 C17 O4 Zn1 -17.9(15) . . . . ?
C16 C17 O4 Zn1 165.1(8) . . . . ?
C15 C16 O5 C18 -9.8(17) . . . . ?
C17 C16 O5 C18 170.6(10) . . . . ?
C21 C20 O6 C19 0.6(16) . . . . ?
C25 C20 O6 C19 -178.1(11) . . . . ?
C25 C24 O7 Eu2 158.1(6) . . . . ?
C23 C24 O7 Eu2 -21.3(14) . . . . ?
N3 C26 O8 Eu2 135.9(7) . . . . ?
C23 C26 O8 Eu2 -44.7(12) . . . . ?
C30 C35 O9 Zn1 24.6(12) . . . 3_576 ?
C34 C35 O9 Zn1 -158.8(7) . . . 3_576 ?
C30 C35 O9 Eu2 -123.2(8) . . . . ?
C34 C35 O9 Eu2 53.4(10) . . . . ?
C33 C34 O10 C36 19.6(14) . . . . ?
C35 C34 O10 C36 -161.9(8) . . . . ?
C33 C34 O10 Eu2 154.0(9) . . . . ?
C35 C34 O10 Eu2 -27.4(9) . . . . ?
C38 C37 O11 Eu1 -15.6(15) . . . . ?
C38 C43 O12 Eu1 3.9(14) . . . . ?
C42 C43 O12 Eu1 -178.2(6) . . . . ?
C38 C43 O12 Eu2 -172.9(6) . . . 3_576 ?
C42 C43 O12 Eu2 5.1(11) . . . 3_576 ?
C41 C42 O13 C44 -0.1(13) . . . . ?
C43 C42 O13 C44 -179.3(8) . . . . ?
C41 C42 O13 Eu2 178.7(7) . . . 3_576 ?
C43 C42 O13 Eu2 -0.6(10) . . . 3_576 ?
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 0.000 0.000 0.500 603 118 ' '
2 0.500 0.500 1.000 603 118 ' '
_platon_squeeze_details          ?

_refine_diff_density_max         2.231
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.202

####################################################################### 
# 
# 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_L10ZnTb
_audit_block_doi                 10.5517/ccdc.csd.cc1lrlc9
_database_code_depnum_ccdc_archive 'CCDC 1482431'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7RA01469D 2017
_audit_update_record             
;
2016-05-29 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H114 N10 O42 Tb4 Zn2'
_chemical_formula_weight         2822.46


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'
Tb Tb -0.1723 4.1537 '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'

_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                   16.5858(3)
_cell_length_b                   17.2083(3)
_cell_length_c                   21.1240(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.2803(19)
_cell_angle_gamma                90
_cell_volume                     5891.11(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5414
_cell_measurement_theta_min      3.4750
_cell_measurement_theta_max      27.9270

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             2808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.853
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            21520
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.442
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10920
_reflns_number_gt                7728
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+23.3125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10920
_refine_ls_number_parameters     698
_refine_ls_number_restraints     861
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.023
_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
Tb1 Tb 0.31002(3) 0.50092(2) 0.42083(2) 0.01764(14) Uani 1 1 d . . . . .
Tb2 Tb 0.49860(3) 0.60574(2) 0.47563(2) 0.01674(14) Uani 1 1 d D . . . .
Zn1 Zn 0.29247(7) 0.68883(6) 0.49260(5) 0.0216(3) Uani 1 1 d . . . . .
C1 C 0.2424(7) 0.3502(6) 0.5471(5) 0.038(3) Uani 1 1 d . U . . .
H1A H 0.2387 0.3367 0.5905 0.058 Uiso 1 1 calc R U . . .
H1B H 0.2877 0.3228 0.5358 0.058 Uiso 1 1 calc R U . . .
H1C H 0.1921 0.3360 0.5177 0.058 Uiso 1 1 calc R U . . .
C2 C 0.1894(6) 0.4786(6) 0.5489(5) 0.0292(17) Uani 1 1 d . U . . .
C3 C 0.1250(7) 0.4571(6) 0.5773(5) 0.0344(19) Uani 1 1 d . U . . .
H3 H 0.1247 0.4081 0.5957 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0624(7) 0.5071(6) 0.5786(5) 0.0346(18) Uani 1 1 d . U . . .
H4 H 0.0204 0.4933 0.5993 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0610(7) 0.5798(6) 0.5486(5) 0.0358(19) Uani 1 1 d . U . . .
H5 H 0.0171 0.6135 0.5481 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1262(6) 0.6018(6) 0.5191(5) 0.0287(16) Uani 1 1 d . U . . .
C7 C 0.1920(6) 0.5534(6) 0.5225(5) 0.0266(17) Uani 1 1 d . U . . .
C8 C 0.1123(7) 0.6701(6) 0.4772(5) 0.0307(17) Uani 1 1 d . U . . .
H8 H 0.0586 0.6889 0.4656 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1384(7) 0.7613(6) 0.4035(5) 0.032(2) Uani 1 1 d . U . . .
H9A H 0.1707 0.8087 0.4111 0.038 Uiso 1 1 calc R U . . .
H9B H 0.0812 0.7742 0.4024 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1462(6) 0.7253(6) 0.3384(5) 0.0292(19) Uani 1 1 d . U . . .
H10A H 0.1235 0.7609 0.3036 0.035 Uiso 1 1 calc R U . . .
H10B H 0.2041 0.7175 0.3382 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1410(6) 0.5835(6) 0.3317(5) 0.0270(16) Uani 1 1 d . U . . .
C12 C 0.0928(6) 0.5120(6) 0.3206(5) 0.0273(17) Uani 1 1 d . U . . .
C13 C 0.0186(6) 0.5107(6) 0.2756(5) 0.0316(18) Uani 1 1 d . U . . .
H13 H 0.0003 0.5565 0.2539 0.038 Uiso 1 1 calc R U . . .
C14 C -0.0299(7) 0.4448(6) 0.2613(5) 0.0365(19) Uani 1 1 d . U . . .
H14 H -0.0783 0.4454 0.2296 0.044 Uiso 1 1 calc R U . . .
C15 C -0.0034(7) 0.3791(6) 0.2956(5) 0.0342(19) Uani 1 1 d . U . . .
C16 C 0.0708(6) 0.3771(6) 0.3403(5) 0.0291(18) Uani 1 1 d . U . . .
H16 H 0.0880 0.3307 0.3614 0.035 Uiso 1 1 calc R U . . .
C17 C 0.1203(6) 0.4424(6) 0.3546(5) 0.0260(17) Uani 1 1 d . U . . .
C18 C -0.1212(10) 0.3078(9) 0.2416(8) 0.083(4) Uani 1 1 d . U . . .
H18A H -0.1597 0.3425 0.2551 0.124 Uiso 1 1 calc R U . . .
H18B H -0.1430 0.2559 0.2386 0.124 Uiso 1 1 calc R U . . .
H18C H -0.1125 0.3237 0.2000 0.124 Uiso 1 1 calc R U . . .
C19 C 0.8103(8) 0.8854(7) 0.6991(6) 0.051(3) Uani 1 1 d . U . . .
H19A H 0.7768 0.9291 0.6818 0.076 Uiso 1 1 calc R U . . .
H19B H 0.8675 0.8983 0.7032 0.076 Uiso 1 1 calc R U . . .
H19C H 0.8002 0.8723 0.7409 0.076 Uiso 1 1 calc R U . . .
C20 C 0.7121(7) 0.7908(6) 0.6499(5) 0.0277(18) Uani 1 1 d . U . . .
C21 C 0.7003(6) 0.7253(5) 0.6099(5) 0.0259(17) Uani 1 1 d . U . . .
H21 H 0.7426 0.7081 0.5907 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6247(6) 0.6856(5) 0.5985(4) 0.0221(16) Uani 1 1 d . U . . .
C23 C 0.5619(6) 0.7124(5) 0.6308(4) 0.0209(16) Uani 1 1 d . U . . .
C24 C 0.5772(6) 0.7785(5) 0.6709(5) 0.0247(17) Uani 1 1 d . U . . .
H24 H 0.5368 0.7965 0.6918 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6526(6) 0.8171(5) 0.6793(5) 0.0263(17) Uani 1 1 d . U . . .
H25 H 0.6620 0.8612 0.7054 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4808(6) 0.6732(5) 0.6201(5) 0.0228(16) Uani 1 1 d . U . . .
C27 C 0.3620(6) 0.6302(5) 0.6605(5) 0.0245(18) Uani 1 1 d . U . . .
H27A H 0.3583 0.6056 0.7011 0.029 Uiso 1 1 calc R U . . .
H27B H 0.3594 0.5895 0.6283 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2869(6) 0.6848(6) 0.6392(5) 0.0285(17) Uani 1 1 d . U . . .
H28A H 0.2372 0.6541 0.6253 0.034 Uiso 1 1 calc R U . . .
H28B H 0.2800 0.7165 0.6757 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3108(7) 0.8067(6) 0.5997(6) 0.0351(17) Uani 1 1 d . U . . .
H29 H 0.3076 0.8209 0.6416 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3285(7) 0.8676(6) 0.5584(6) 0.0405(19) Uani 1 1 d . U . . .
C31 C 0.3324(8) 0.9451(6) 0.5866(7) 0.051(2) Uani 1 1 d . U . . .
H31 H 0.3242 0.9518 0.6285 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3479(8) 1.0073(7) 0.5521(7) 0.053(2) Uani 1 1 d . U . . .
H32 H 0.3475 1.0569 0.5697 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3643(8) 0.9985(6) 0.4908(7) 0.051(2) Uani 1 1 d . U . . .
H33 H 0.3758 1.0419 0.4680 0.062 Uiso 1 1 calc R U . . .
C34 C 0.3636(8) 0.9256(6) 0.4636(6) 0.043(2) Uani 1 1 d . U . . .
C35 C 0.3434(7) 0.8598(6) 0.4950(6) 0.0390(19) Uani 1 1 d . U . . .
C36 C 0.4120(8) 0.9751(7) 0.3729(7) 0.056(3) Uani 1 1 d . U . . .
H36A H 0.3704 1.0145 0.3622 0.084 Uiso 1 1 calc R U . . .
H36B H 0.4272 0.9571 0.3340 0.084 Uiso 1 1 calc R U . . .
H36C H 0.4596 0.9962 0.4016 0.084 Uiso 1 1 calc R U . . .
C37 C 0.2626(6) 0.3966(6) 0.2645(5) 0.027(2) Uani 1 1 d . U . . .
H37A H 0.2437 0.4219 0.2236 0.040 Uiso 1 1 calc R U . . .
H37B H 0.2167 0.3877 0.2846 0.040 Uiso 1 1 calc R U . . .
H37C H 0.2876 0.3478 0.2578 0.040 Uiso 1 1 calc R U . . .
C38 C 0.3918(6) 0.4642(5) 0.2825(4) 0.0219(16) Uani 1 1 d . U . . .
C39 C 0.4076(6) 0.4419(6) 0.2246(5) 0.0277(18) Uani 1 1 d . U . . .
H39 H 0.3708 0.4091 0.1978 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4780(7) 0.4674(6) 0.2047(5) 0.0287(17) Uani 1 1 d . U . . .
H40 H 0.4889 0.4501 0.1657 0.034 Uiso 1 1 calc R U . . .
C41 C 0.5299(7) 0.5166(6) 0.2419(5) 0.0283(18) Uani 1 1 d . U . . .
H41 H 0.5756 0.5353 0.2277 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5156(6) 0.5408(5) 0.3032(5) 0.0242(17) Uani 1 1 d . U . . .
C43 C 0.4475(6) 0.5141(5) 0.3249(4) 0.0220(16) Uani 1 1 d . U . . .
C44 C 0.5718(6) 0.5986(5) 0.3388(5) 0.0251(17) Uani 1 1 d . U . . .
H44 H 0.6147 0.6144 0.3198 0.030 Uiso 1 1 calc R U . . .
C45 C 0.5565(7) 0.8048(5) 0.4647(6) 0.043(3) Uani 1 1 d D U . . .
H45A H 0.6077 0.7822 0.4597 0.065 Uiso 1 1 calc R U . . .
H45B H 0.5650 0.8327 0.5050 0.065 Uiso 1 1 calc R U . . .
H45C H 0.5368 0.8400 0.4296 0.065 Uiso 1 1 calc R U . . .
C46 C 0.2407(11) 0.4619(11) 0.7408(8) 0.090(5) Uani 1 1 d . U . . .
H46A H 0.2562 0.4983 0.7758 0.135 Uiso 1 1 calc R U . . .
H46B H 0.1817 0.4575 0.7296 0.135 Uiso 1 1 calc R U . . .
H46C H 0.2606 0.4799 0.7039 0.135 Uiso 1 1 calc R U . . .
C47 C 0.4086(8) 0.7664(7) 0.3039(6) 0.051(3) Uani 1 1 d . . . . .
H47A H 0.4058 0.8181 0.2865 0.077 Uiso 1 1 calc R U . . .
H47B H 0.4051 0.7294 0.2694 0.077 Uiso 1 1 calc R U . . .
H47C H 0.4600 0.7597 0.3345 0.077 Uiso 1 1 calc R U . . .
N1 N 0.1679(5) 0.7064(4) 0.4552(4) 0.0252(19) Uani 1 1 d . . . . .
N2 N 0.1031(5) 0.6514(4) 0.3271(4) 0.0262(19) Uani 1 1 d . . . . .
H2 H 0.0501 0.6520 0.3169 0.031 Uiso 1 1 calc R U . . .
N3 N 0.4406(5) 0.6692(4) 0.6686(4) 0.0261(19) Uani 1 1 d . . . . .
H3A H 0.4620 0.6902 0.7053 0.031 Uiso 1 1 calc R U . . .
N4 N 0.2991(5) 0.7359(5) 0.5852(4) 0.0261(19) Uani 1 1 d . . . . .
N5 N 0.4012(9) 0.7695(9) 0.8003(8) 0.086(5) Uani 1 1 d . . . . .
O1 O 0.2552(4) 0.4312(4) 0.5433(3) 0.0277(16) Uani 1 1 d . . . . .
O2 O 0.2586(4) 0.5715(3) 0.4995(3) 0.0232(15) Uani 1 1 d . . . . .
O3 O 0.2197(4) 0.5815(3) 0.3475(3) 0.0245(15) Uani 1 1 d . . . . .
O4 O 0.1913(4) 0.4379(3) 0.3966(3) 0.0248(15) Uani 1 1 d . . . . .
O5 O -0.0468(5) 0.3096(5) 0.2865(4) 0.052(2) Uani 1 1 d . . . . .
O6 O 0.7903(5) 0.8214(5) 0.6570(4) 0.048(2) Uani 1 1 d . . . . .
O7 O 0.6142(4) 0.6232(3) 0.5603(3) 0.0182(14) Uani 1 1 d . . . . .
O8 O 0.4483(4) 0.6448(3) 0.5661(3) 0.0213(14) Uani 1 1 d . . . . .
O9 O 0.3430(4) 0.7916(3) 0.4677(3) 0.0281(16) Uani 1 1 d . . . . .
O10 O 0.3804(6) 0.9115(4) 0.4038(4) 0.049(2) Uani 1 1 d . . . . .
O11 O 0.4328(4) 0.5307(3) 0.3819(3) 0.0188(14) Uani 1 1 d . . . . .
O12 O 0.3231(4) 0.4457(4) 0.3063(3) 0.0239(15) Uani 1 1 d . . . . .
O13 O 0.5691(4) 0.6288(4) 0.3908(3) 0.0248(15) Uani 1 1 d . . . . .
O14 O 0.5788(4) 0.4954(3) 0.4891(3) 0.0162(13) Uani 1 1 d . . . . .
H14A H 0.6301 0.4911 0.4820 0.019 Uiso 1 1 d R U . . .
O15 O 0.4964(4) 0.7441(3) 0.4647(4) 0.0291(17) Uani 1 1 d D . . . .
O16 O 0.3604(4) 0.6370(3) 0.4371(3) 0.0183(14) Uani 1 1 d . . . . .
H16A H 0.3364 0.6252 0.3956 0.022 Uiso 1 1 d R U . . .
O17 O 0.4471(8) 0.7239(9) 0.8014(6) 0.122(6) Uani 1 1 d . . . . .
O18 O 0.4210(8) 0.8326(11) 0.7811(10) 0.173(8) Uani 1 1 d . . . . .
O19 O 0.3246(8) 0.7598(11) 0.7997(7) 0.149(7) Uani 1 1 d . . . . .
O20 O 0.2748(8) 0.3904(7) 0.7597(8) 0.112(5) Uani 1 1 d . . . . .
H20 H 0.2379 0.3580 0.7570 0.168 Uiso 1 1 calc R U . . .
O21 O 0.3420(5) 0.7546(4) 0.3356(4) 0.0391(19) Uani 1 1 d . . . . .
H21A H 0.3499 0.7800 0.3692 0.059 Uiso 1 1 calc R U . . .
H15 H 0.451(2) 0.7645(12) 0.466(6) 0.059 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O4 2.211(6) . ?
Tb1 O14 2.352(6) 3_666 ?
Tb1 O2 2.360(6) . ?
Tb1 O3 2.362(6) . ?
Tb1 O11 2.408(6) . ?
Tb1 O7 2.467(6) 3_666 ?
Tb1 O16 2.485(6) . ?
Tb1 O12 2.650(6) . ?
Tb1 Tb2 3.9082(6) 3_666 ?
Tb1 H16A 2.2689 . ?
Tb2 O14 2.301(6) . ?
Tb2 O16 2.327(6) . ?
Tb2 O8 2.341(6) . ?
Tb2 O7 2.347(6) . ?
Tb2 O13 2.371(6) . ?
Tb2 O14 2.376(5) 3_666 ?
Tb2 O15 2.392(6) . ?
Tb2 O11 2.421(6) . ?
Tb2 Tb2 3.7797(8) 3_666 ?
Tb2 Tb1 3.9083(6) 3_666 ?
Zn1 O16 2.001(6) . ?
Zn1 N1 2.071(8) . ?
Zn1 O9 2.072(6) . ?
Zn1 N4 2.098(8) . ?
Zn1 O2 2.109(6) . ?
C1 O1 1.415(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.383(13) . ?
C2 O1 1.388(12) . ?
C2 C7 1.407(13) . ?
C3 C4 1.353(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.362(14) . ?
C6 C8 1.460(14) . ?
C7 O2 1.334(11) . ?
C8 N1 1.280(12) . ?
C8 H8 0.9300 . ?
C9 N1 1.448(12) . ?
C9 C10 1.538(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.453(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O3 1.277(11) . ?
C11 N2 1.322(12) . ?
C11 C12 1.460(13) . ?
C12 C13 1.385(14) . ?
C12 C17 1.421(14) . ?
C13 C14 1.385(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(14) . ?
C15 O5 1.387(12) . ?
C16 C17 1.386(13) . ?
C16 H16 0.9300 . ?
C17 O4 1.317(12) . ?
C18 O5 1.389(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O6 1.409(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.350(14) . ?
C20 O6 1.379(12) . ?
C20 C21 1.398(13) . ?
C21 C22 1.403(13) . ?
C21 H21 0.9300 . ?
C22 O7 1.333(10) . ?
C22 C23 1.436(13) . ?
C23 C24 1.409(12) . ?
C23 C26 1.477(13) . ?
C24 C25 1.394(13) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 O8 1.253(11) . ?
C26 N3 1.338(12) . ?
C27 N3 1.445(12) . ?
C27 C28 1.549(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N4 1.488(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N4 1.262(12) . ?
C29 C30 1.433(15) . ?
C29 H29 0.9300 . ?
C30 C35 1.418(16) . ?
C30 C31 1.457(15) . ?
C31 C32 1.350(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(18) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(15) . ?
C33 H33 0.9300 . ?
C34 O10 1.372(14) . ?
C34 C35 1.389(15) . ?
C35 O9 1.307(11) . ?
C36 O10 1.429(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O12 1.458(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.361(13) . ?
C38 O12 1.376(11) . ?
C38 C43 1.428(13) . ?
C39 C40 1.392(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.338(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.428(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.384(13) . ?
C42 C44 1.458(13) . ?
C43 O11 1.310(10) . ?
C44 O13 1.225(11) . ?
C44 H44 0.9300 . ?
C45 O15 1.443(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 O20 1.378(18) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O21 1.423(13) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N2 H2 0.8600 . ?
N3 H3A 0.8600 . ?
N5 O17 1.090(16) . ?
N5 O18 1.228(19) . ?
N5 O19 1.280(16) . ?
O7 Tb1 2.467(6) 3_666 ?
O14 Tb1 2.352(6) 3_666 ?
O14 Tb2 2.376(5) 3_666 ?
O14 H14A 0.8969 . ?
O15 H15 0.830(10) . ?
O16 H16A 0.9048 . ?
O20 H20 0.8200 . ?
O21 H21A 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 O14 135.0(2) . 3_666 ?
O4 Tb1 O2 88.7(2) . . ?
O14 Tb1 O2 75.8(2) 3_666 . ?
O4 Tb1 O3 74.2(2) . . ?
O14 Tb1 O3 142.5(2) 3_666 . ?
O2 Tb1 O3 83.5(2) . . ?
O4 Tb1 O11 143.3(2) . . ?
O14 Tb1 O11 72.3(2) 3_666 . ?
O2 Tb1 O11 126.1(2) . . ?
O3 Tb1 O11 96.6(2) . . ?
O4 Tb1 O7 90.6(2) . 3_666 ?
O14 Tb1 O7 66.90(19) 3_666 3_666 ?
O2 Tb1 O7 125.5(2) . 3_666 ?
O3 Tb1 O7 147.6(2) . 3_666 ?
O11 Tb1 O7 78.5(2) . 3_666 ?
O4 Tb1 O16 138.7(2) . . ?
O14 Tb1 O16 71.38(19) 3_666 . ?
O2 Tb1 O16 65.1(2) . . ?
O3 Tb1 O16 71.6(2) . . ?
O11 Tb1 O16 64.06(19) . . ?
O7 Tb1 O16 130.4(2) 3_666 . ?
O4 Tb1 O12 81.6(2) . . ?
O14 Tb1 O12 123.1(2) 3_666 . ?
O2 Tb1 O12 159.9(2) . . ?
O3 Tb1 O12 77.0(2) . . ?
O11 Tb1 O12 61.63(19) . . ?
O7 Tb1 O12 72.5(2) 3_666 . ?
O16 Tb1 O12 111.90(19) . . ?
O4 Tb1 Tb2 118.47(16) . 3_666 ?
O14 Tb1 Tb2 32.46(13) 3_666 3_666 ?
O2 Tb1 Tb2 102.71(16) . 3_666 ?
O3 Tb1 Tb2 165.67(16) . 3_666 ?
O11 Tb1 Tb2 69.28(14) . 3_666 ?
O7 Tb1 Tb2 34.70(13) 3_666 3_666 ?
O16 Tb1 Tb2 98.99(14) . 3_666 ?
O12 Tb1 Tb2 97.35(14) . 3_666 ?
O4 Tb1 H16A 127.9 . . ?
O14 Tb1 H16A 90.5 3_666 . ?
O2 Tb1 H16A 78.3 . . ?
O3 Tb1 H16A 54.5 . . ?
O11 Tb1 H16A 60.0 . . ?
O7 Tb1 H16A 137.5 3_666 . ?
O16 Tb1 H16A 21.3 . . ?
O12 Tb1 H16A 93.8 . . ?
Tb2 Tb1 H16A 113.6 3_666 . ?
O14 Tb2 O16 137.3(2) . . ?
O14 Tb2 O8 115.7(2) . . ?
O16 Tb2 O8 74.0(2) . . ?
O14 Tb2 O7 69.8(2) . . ?
O16 Tb2 O7 145.3(2) . . ?
O8 Tb2 O7 73.5(2) . . ?
O14 Tb2 O13 82.3(2) . . ?
O16 Tb2 O13 107.7(2) . . ?
O8 Tb2 O13 152.5(2) . . ?
O7 Tb2 O13 95.8(2) . . ?
O14 Tb2 O14 72.2(2) . 3_666 ?
O16 Tb2 O14 73.8(2) . 3_666 ?
O8 Tb2 O14 69.2(2) . 3_666 ?
O7 Tb2 O14 105.2(2) . 3_666 ?
O13 Tb2 O14 138.2(2) . 3_666 ?
O14 Tb2 O15 146.1(2) . . ?
O16 Tb2 O15 75.1(2) . . ?
O8 Tb2 O15 78.0(2) . . ?
O7 Tb2 O15 86.5(2) . . ?
O13 Tb2 O15 76.1(2) . . ?
O14 Tb2 O15 139.6(2) 3_666 . ?
O14 Tb2 O11 79.0(2) . . ?
O16 Tb2 O11 66.3(2) . . ?
O8 Tb2 O11 130.1(2) . . ?
O7 Tb2 O11 147.7(2) . . ?
O13 Tb2 O11 71.3(2) . . ?
O14 Tb2 O11 71.7(2) 3_666 . ?
O15 Tb2 O11 117.2(2) . . ?
O14 Tb2 Tb2 36.75(14) . 3_666 ?
O16 Tb2 Tb2 105.78(14) . 3_666 ?
O8 Tb2 Tb2 92.31(15) . 3_666 ?
O7 Tb2 Tb2 87.41(14) . 3_666 ?
O13 Tb2 Tb2 112.79(15) . 3_666 ?
O14 Tb2 Tb2 35.41(14) 3_666 3_666 ?
O15 Tb2 Tb2 169.71(17) . 3_666 ?
O11 Tb2 Tb2 71.74(14) . 3_666 ?
O14 Tb2 Tb1 33.27(15) . 3_666 ?
O16 Tb2 Tb1 157.96(14) . 3_666 ?
O8 Tb2 Tb1 93.80(15) . 3_666 ?
O7 Tb2 Tb1 36.77(13) . 3_666 ?
O13 Tb2 Tb1 91.66(16) . 3_666 ?
O14 Tb2 Tb1 84.79(15) 3_666 3_666 ?
O15 Tb2 Tb1 121.01(17) . 3_666 ?
O11 Tb2 Tb1 112.25(14) . 3_666 ?
Tb2 Tb2 Tb1 55.526(13) 3_666 3_666 ?
O16 Zn1 N1 118.8(3) . . ?
O16 Zn1 O9 85.6(2) . . ?
N1 Zn1 O9 101.7(3) . . ?
O16 Zn1 N4 142.6(3) . . ?
N1 Zn1 N4 98.6(3) . . ?
O9 Zn1 N4 87.9(3) . . ?
O16 Zn1 O2 78.8(2) . . ?
N1 Zn1 O2 84.7(3) . . ?
O9 Zn1 O2 164.3(3) . . ?
N4 Zn1 O2 105.5(3) . . ?
O1 C1 H1A 109.5 . . ?
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 . . ?
C3 C2 O1 125.0(9) . . ?
C3 C2 C7 120.5(10) . . ?
O1 C2 C7 114.5(8) . . ?
C4 C3 C2 120.4(10) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.9(10) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.0(10) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.5(10) . . ?
C7 C6 C8 123.1(9) . . ?
C5 C6 C8 116.5(9) . . ?
O2 C7 C6 123.6(9) . . ?
O2 C7 C2 117.1(9) . . ?
C6 C7 C2 119.3(9) . . ?
N1 C8 C6 125.4(10) . . ?
N1 C8 H8 117.3 . . ?
C6 C8 H8 117.3 . . ?
N1 C9 C10 109.4(8) . . ?
N1 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C9 111.5(8) . . ?
N2 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O3 C11 N2 119.1(9) . . ?
O3 C11 C12 121.0(9) . . ?
N2 C11 C12 119.9(9) . . ?
C13 C12 C17 118.5(9) . . ?
C13 C12 C11 120.0(10) . . ?
C17 C12 C11 121.5(9) . . ?
C12 C13 C14 123.6(10) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 117.1(11) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C14 C15 C16 121.4(10) . . ?
C14 C15 O5 122.8(10) . . ?
C16 C15 O5 115.7(10) . . ?
C15 C16 C17 122.0(10) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
O4 C17 C16 120.1(9) . . ?
O4 C17 C12 122.4(9) . . ?
C16 C17 C12 117.4(10) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 O6 125.8(9) . . ?
C25 C20 C21 121.8(10) . . ?
O6 C20 C21 112.3(9) . . ?
C20 C21 C22 120.1(9) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
O7 C22 C21 119.5(9) . . ?
O7 C22 C23 122.1(8) . . ?
C21 C22 C23 118.4(8) . . ?
C24 C23 C22 119.2(9) . . ?
C24 C23 C26 120.1(8) . . ?
C22 C23 C26 120.7(8) . . ?
C25 C24 C23 120.3(9) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C20 C25 C24 120.3(9) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
O8 C26 N3 119.3(9) . . ?
O8 C26 C23 121.2(8) . . ?
N3 C26 C23 119.5(9) . . ?
N3 C27 C28 113.7(8) . . ?
N3 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
N3 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
N4 C28 C27 110.4(8) . . ?
N4 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
N4 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N4 C29 C30 126.8(10) . . ?
N4 C29 H29 116.6 . . ?
C30 C29 H29 116.6 . . ?
C35 C30 C29 127.2(10) . . ?
C35 C30 C31 118.1(11) . . ?
C29 C30 C31 114.7(11) . . ?
C32 C31 C30 120.1(12) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 121.0(11) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.2(12) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
O10 C34 C33 124.0(11) . . ?
O10 C34 C35 114.4(9) . . ?
C33 C34 C35 121.6(12) . . ?
O9 C35 C34 120.0(10) . . ?
O9 C35 C30 121.0(10) . . ?
C34 C35 C30 118.8(10) . . ?
O10 C36 H36A 109.5 . . ?
O10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C37 H37A 109.5 . . ?
O12 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O12 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 O12 126.6(9) . . ?
C39 C38 C43 120.7(9) . . ?
O12 C38 C43 112.7(8) . . ?
C38 C39 C40 121.1(10) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 120.0(9) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.4(10) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 120.5(9) . . ?
C43 C42 C44 122.3(9) . . ?
C41 C42 C44 117.0(9) . . ?
O11 C43 C42 123.7(9) . . ?
O11 C43 C38 119.0(8) . . ?
C42 C43 C38 117.3(8) . . ?
O13 C44 C42 127.6(9) . . ?
O13 C44 H44 116.2 . . ?
C42 C44 H44 116.2 . . ?
O15 C45 H45A 109.5 . . ?
O15 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O15 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O20 C46 H46A 109.5 . . ?
O20 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O20 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O21 C47 H47A 109.5 . . ?
O21 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O21 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C8 N1 C9 116.0(9) . . ?
C8 N1 Zn1 121.8(7) . . ?
C9 N1 Zn1 122.1(7) . . ?
C11 N2 C10 123.5(9) . . ?
C11 N2 H2 118.3 . . ?
C10 N2 H2 118.3 . . ?
C26 N3 C27 121.1(8) . . ?
C26 N3 H3A 119.4 . . ?
C27 N3 H3A 119.4 . . ?
C29 N4 C28 115.0(9) . . ?
C29 N4 Zn1 125.0(7) . . ?
C28 N4 Zn1 119.9(6) . . ?
O17 N5 O18 114.2(18) . . ?
O17 N5 O19 126.4(19) . . ?
O18 N5 O19 116.5(18) . . ?
C2 O1 C1 116.4(8) . . ?
C7 O2 Zn1 120.1(6) . . ?
C7 O2 Tb1 126.0(6) . . ?
Zn1 O2 Tb1 107.6(3) . . ?
C11 O3 Tb1 131.0(6) . . ?
C17 O4 Tb1 138.7(6) . . ?
C15 O5 C18 118.3(11) . . ?
C20 O6 C19 117.1(9) . . ?
C22 O7 Tb2 123.0(5) . . ?
C22 O7 Tb1 127.1(6) . 3_666 ?
Tb2 O7 Tb1 108.5(2) . 3_666 ?
C26 O8 Tb2 134.1(6) . . ?
C35 O9 Zn1 128.2(7) . . ?
C34 O10 C36 116.9(9) . . ?
C43 O11 Tb1 127.1(6) . . ?
C43 O11 Tb2 136.8(6) . . ?
Tb1 O11 Tb2 95.8(2) . . ?
C38 O12 C37 115.4(7) . . ?
C38 O12 Tb1 119.0(5) . . ?
C37 O12 Tb1 125.5(5) . . ?
C44 O13 Tb2 136.5(6) . . ?
Tb2 O14 Tb1 114.3(2) . 3_666 ?
Tb2 O14 Tb2 107.8(2) . 3_666 ?
Tb1 O14 Tb2 98.6(2) 3_666 3_666 ?
Tb2 O14 H14A 126.3 . . ?
Tb1 O14 H14A 62.0 3_666 . ?
Tb2 O14 H14A 125.9 3_666 . ?
C45 O15 Tb2 136.4(6) . . ?
C45 O15 H15 108.6(16) . . ?
Tb2 O15 H15 114.4(16) . . ?
Zn1 O16 Tb2 122.2(3) . . ?
Zn1 O16 Tb1 106.6(2) . . ?
Tb2 O16 Tb1 96.2(2) . . ?
Zn1 O16 H16A 118.7 . . ?
Tb2 O16 H16A 119.0 . . ?
Tb1 O16 H16A 65.8 . . ?
C46 O20 H20 109.5 . . ?
C47 O21 H21A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -178.0(10) . . . . ?
C7 C2 C3 C4 1.8(16) . . . . ?
C2 C3 C4 C5 2.6(17) . . . . ?
C3 C4 C5 C6 -2.2(16) . . . . ?
C4 C5 C6 C7 -2.8(15) . . . . ?
C4 C5 C6 C8 167.2(10) . . . . ?
C5 C6 C7 O2 -175.8(9) . . . . ?
C8 C6 C7 O2 14.8(16) . . . . ?
C5 C6 C7 C2 7.2(15) . . . . ?
C8 C6 C7 C2 -162.2(10) . . . . ?
C3 C2 C7 O2 176.0(9) . . . . ?
O1 C2 C7 O2 -4.2(13) . . . . ?
C3 C2 C7 C6 -6.8(15) . . . . ?
O1 C2 C7 C6 173.0(9) . . . . ?
C7 C6 C8 N1 -22.7(16) . . . . ?
C5 C6 C8 N1 167.7(10) . . . . ?
N1 C9 C10 N2 55.8(11) . . . . ?
O3 C11 C12 C13 -148.1(10) . . . . ?
N2 C11 C12 C13 33.6(14) . . . . ?
O3 C11 C12 C17 31.4(14) . . . . ?
N2 C11 C12 C17 -146.9(10) . . . . ?
C17 C12 C13 C14 -1.0(16) . . . . ?
C11 C12 C13 C14 178.6(10) . . . . ?
C12 C13 C14 C15 2.5(16) . . . . ?
C13 C14 C15 C16 -3.3(16) . . . . ?
C13 C14 C15 O5 179.1(10) . . . . ?
C14 C15 C16 C17 2.8(17) . . . . ?
O5 C15 C16 C17 -179.5(9) . . . . ?
C15 C16 C17 O4 -178.7(9) . . . . ?
C15 C16 C17 C12 -1.1(15) . . . . ?
C13 C12 C17 O4 177.8(9) . . . . ?
C11 C12 C17 O4 -1.8(15) . . . . ?
C13 C12 C17 C16 0.2(14) . . . . ?
C11 C12 C17 C16 -179.3(9) . . . . ?
C25 C20 C21 C22 0.9(15) . . . . ?
O6 C20 C21 C22 178.5(8) . . . . ?
C20 C21 C22 O7 -179.9(9) . . . . ?
C20 C21 C22 C23 -2.2(14) . . . . ?
O7 C22 C23 C24 179.6(8) . . . . ?
C21 C22 C23 C24 1.9(13) . . . . ?
O7 C22 C23 C26 -2.9(14) . . . . ?
C21 C22 C23 C26 179.4(8) . . . . ?
C22 C23 C24 C25 -0.4(14) . . . . ?
C26 C23 C24 C25 -177.9(8) . . . . ?
O6 C20 C25 C24 -176.6(9) . . . . ?
C21 C20 C25 C24 0.7(15) . . . . ?
C23 C24 C25 C20 -1.0(14) . . . . ?
C24 C23 C26 O8 142.9(9) . . . . ?
C22 C23 C26 O8 -34.6(13) . . . . ?
C24 C23 C26 N3 -35.9(13) . . . . ?
C22 C23 C26 N3 146.6(9) . . . . ?
N3 C27 C28 N4 46.6(11) . . . . ?
N4 C29 C30 C35 -6(2) . . . . ?
N4 C29 C30 C31 175.2(11) . . . . ?
C35 C30 C31 C32 1.5(19) . . . . ?
C29 C30 C31 C32 -179.4(12) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 O10 -178.9(12) . . . . ?
C32 C33 C34 C35 3(2) . . . . ?
O10 C34 C35 O9 1.1(17) . . . . ?
C33 C34 C35 O9 179.8(12) . . . . ?
O10 C34 C35 C30 177.2(11) . . . . ?
C33 C34 C35 C30 -4.2(19) . . . . ?
C29 C30 C35 O9 -1(2) . . . . ?
C31 C30 C35 O9 178.1(11) . . . . ?
C29 C30 C35 C34 -176.9(12) . . . . ?
C31 C30 C35 C34 2.1(18) . . . . ?
O12 C38 C39 C40 177.2(9) . . . . ?
C43 C38 C39 C40 -0.5(15) . . . . ?
C38 C39 C40 C41 -2.3(16) . . . . ?
C39 C40 C41 C42 2.7(15) . . . . ?
C40 C41 C42 C43 -0.5(15) . . . . ?
C40 C41 C42 C44 -175.9(9) . . . . ?
C41 C42 C43 O11 176.5(9) . . . . ?
C44 C42 C43 O11 -8.3(15) . . . . ?
C41 C42 C43 C38 -2.2(14) . . . . ?
C44 C42 C43 C38 173.1(9) . . . . ?
C39 C38 C43 O11 -176.1(9) . . . . ?
O12 C38 C43 O11 6.0(12) . . . . ?
C39 C38 C43 C42 2.6(14) . . . . ?
O12 C38 C43 C42 -175.3(8) . . . . ?
C43 C42 C44 O13 2.2(16) . . . . ?
C41 C42 C44 O13 177.6(10) . . . . ?
C6 C8 N1 C9 166.7(9) . . . . ?
C6 C8 N1 Zn1 -14.4(13) . . . . ?
C10 C9 N1 C8 -102.7(10) . . . . ?
C10 C9 N1 Zn1 78.4(9) . . . . ?
O3 C11 N2 C10 0.7(14) . . . . ?
C12 C11 N2 C10 179.0(9) . . . . ?
C9 C10 N2 C11 -106.3(11) . . . . ?
O8 C26 N3 C27 2.3(13) . . . . ?
C23 C26 N3 C27 -178.9(8) . . . . ?
C28 C27 N3 C26 -92.9(10) . . . . ?
C30 C29 N4 C28 176.5(11) . . . . ?
C30 C29 N4 Zn1 -5.5(16) . . . . ?
C27 C28 N4 C29 -110.4(10) . . . . ?
C27 C28 N4 Zn1 71.4(9) . . . . ?
C3 C2 O1 C1 21.5(14) . . . . ?
C7 C2 O1 C1 -158.3(9) . . . . ?
C6 C7 O2 Zn1 26.5(13) . . . . ?
C2 C7 O2 Zn1 -156.4(7) . . . . ?
C6 C7 O2 Tb1 -122.1(9) . . . . ?
C2 C7 O2 Tb1 55.0(11) . . . . ?
N2 C11 O3 Tb1 135.9(8) . . . . ?
C12 C11 O3 Tb1 -42.3(13) . . . . ?
C16 C17 O4 Tb1 157.7(7) . . . . ?
C12 C17 O4 Tb1 -19.8(15) . . . . ?
C14 C15 O5 C18 -1.5(17) . . . . ?
C16 C15 O5 C18 -179.2(12) . . . . ?
C25 C20 O6 C19 0.5(15) . . . . ?
C21 C20 O6 C19 -176.9(9) . . . . ?
C21 C22 O7 Tb2 -131.1(7) . . . . ?
C23 C22 O7 Tb2 51.3(11) . . . . ?
C21 C22 O7 Tb1 63.5(10) . . . 3_666 ?
C23 C22 O7 Tb1 -114.2(9) . . . 3_666 ?
N3 C26 O8 Tb2 -161.0(6) . . . . ?
C23 C26 O8 Tb2 20.2(13) . . . . ?
C34 C35 O9 Zn1 -165.7(8) . . . . ?
C30 C35 O9 Zn1 18.4(16) . . . . ?
C33 C34 O10 C36 9.4(18) . . . . ?
C35 C34 O10 C36 -172.0(11) . . . . ?
C42 C43 O11 Tb1 172.3(7) . . . . ?
C38 C43 O11 Tb1 -9.1(12) . . . . ?
C42 C43 O11 Tb2 0.0(14) . . . . ?
C38 C43 O11 Tb2 178.6(6) . . . . ?
C39 C38 O12 C37 0.6(13) . . . . ?
C43 C38 O12 C37 178.4(8) . . . . ?
C39 C38 O12 Tb1 -178.9(8) . . . . ?
C43 C38 O12 Tb1 -1.1(10) . . . . ?
C42 C44 O13 Tb2 13.3(16) . . . . ?

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
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
O14 H14A O2 0.90 2.10 2.895(9) 146.9 3_666
O14 H14A O1 0.90 2.48 3.231(9) 142.2 3_666
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
C1 H1B O13 0.96 2.68 3.143(13) 110.4 3_666
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
C1 H1B O13 0.96 2.68 3.143(13) 110.4 3_666
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
O14 H14A O1 0.90 2.48 3.231(9) 142.2 3_666
O14 H14A O2 0.90 2.10 2.895(9) 146.9 3_666
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
C10 H10B O21 0.97 2.39 3.299(13) 156.5 .
C37 H37B O4 0.96 2.63 3.330(12) 129.7 .
N2 H2 O18 0.86 2.13 2.982(16) 170.9 4_575
N3 H3A O17 0.86 2.17 2.938(14) 147.8 .
O14 H14A O1 0.90 2.48 3.231(9) 142.2 3_666
O14 H14A O2 0.90 2.10 2.895(9) 146.9 3_666
O20 H20 O18 0.82 2.62 3.33(2) 145.1 2_546
O20 H20 O19 0.82 2.20 2.91(2) 144.9 2_546
O21 H21A O9 0.82 2.12 2.860(10) 150.3 .
O21 H21A O10 0.82 2.40 3.063(11) 138.6 .
O15 H15 O9 0.830(10) 1.866(14) 2.687(10) 169(2) .
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 0.000 0.000 0.500 500 86 ' '
2 0.500 0.500 1.000 500 86 ' '
_platon_squeeze_details          ?

_refine_diff_density_max         2.368
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.199

####################################################################### 
# 
# 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_songxq0127
_audit_block_doi                 10.5517/ccdc.csd.cc1lrldb
_database_code_depnum_ccdc_archive 'CCDC 1482432'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7RA01469D 2017
_audit_update_record             
;
2016-05-29 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H114 Dy4 N10 O42 Zn2'
_chemical_formula_weight         2836.74

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'
Dy Dy -0.1892 4.4098 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   16.513(3)
_cell_length_b                   17.241(3)
_cell_length_c                   23.807(8)
_cell_angle_alpha                90
_cell_angle_beta                 120.28(2)
_cell_angle_gamma                90
_cell_volume                     5853(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7698
_cell_measurement_theta_min      3.7530
_cell_measurement_theta_max      28.8050

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    3.008
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            25633
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.446
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10859
_reflns_number_gt                8557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;     
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+120.9011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10859
_refine_ls_number_parameters     697
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.02409(3) 0.89491(3) 1.02438(2) 0.01915(13) Uani 1 1 d . . . . .
Dy2 Dy 0.11016(3) 1.00230(3) 0.92041(2) 0.02103(13) Uani 1 1 d . . . . .
Zn1 Zn 0.19724(8) 1.19041(7) 0.99208(5) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.373(2) 0.8266(19) 0.7273(16) 0.182(13) Uani 1 1 d . U . . .
H1A H 0.3961 0.7779 0.7211 0.273 Uiso 1 1 calc R U . . .
H1B H 0.4222 0.8648 0.7418 0.273 Uiso 1 1 calc R U . . .
H1C H 0.3204 0.8430 0.6870 0.273 Uiso 1 1 calc R U . . .
C2 C 0.3026(8) 0.8808(9) 0.7971(7) 0.054(4) Uani 1 1 d . . . . .
C3 C 0.2713(7) 0.8789(7) 0.8390(6) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.2753 0.8326 0.8604 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2322(7) 0.9449(7) 0.8523(5) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.2296(7) 1.0145(6) 0.8212(5) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.2620(8) 1.0152(8) 0.7766(6) 0.044(3) Uani 1 1 d . . . . .
H6 H 0.2599 1.0610 0.7551 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2969(9) 0.9487(10) 0.7644(7) 0.062(4) Uani 1 1 d . . . . .
H7 H 0.3168 0.9495 0.7341 0.074 Uiso 1 1 calc R U . . .
C8 C 0.1914(7) 1.0861(7) 0.8328(4) 0.031(3) Uani 1 1 d . . . . .
C9 C 0.1890(7) 1.2277(6) 0.8369(5) 0.030(2) Uani 1 1 d . . . . .
H9A H 0.1303 1.2193 0.8360 0.036 Uiso 1 1 calc R U . . .
H9B H 0.1770 1.2631 0.8018 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2595(8) 1.2647(7) 0.9017(5) 0.038(3) Uani 1 1 d . . . . .
H10A H 0.3155 1.2796 0.9009 0.045 Uiso 1 1 calc R U . . .
H10B H 0.2326 1.3110 0.9089 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3618(7) 1.1742(7) 0.9762(5) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.4032 1.1947 0.9643 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4870(7) 1.0840(7) 1.0465(5) 0.037(3) Uani 1 1 d . . . . .
H12 H 0.5305 1.1182 1.0465 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5165(7) 1.0124(8) 1.0756(5) 0.043(3) Uani 1 1 d . . . . .
H13 H 0.5795 0.9989 1.0952 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4524(7) 0.9608(7) 1.0756(5) 0.035(3) Uani 1 1 d . . . . .
H14 H 0.4725 0.9123 1.0947 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3590(7) 0.9805(6) 1.0476(5) 0.029(2) Uani 1 1 d . . . . .
C16 C 0.3293(6) 1.0552(6) 1.0220(5) 0.027(2) Uani 1 1 d . U . . .
C17 C 0.3927(7) 1.1062(7) 1.0170(5) 0.030(2) Uani 1 1 d . . . . .
C18 C 0.3072(8) 0.8524(6) 1.0471(6) 0.040(3) Uani 1 1 d . . . . .
H18A H 0.3514 0.8384 1.0913 0.060 Uiso 1 1 calc R U . . .
H18B H 0.3326 0.8397 1.0199 0.060 Uiso 1 1 calc R U . . .
H18C H 0.2498 0.8243 1.0327 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1177(10) 0.6135(7) 0.8041(7) 0.049(3) Uani 1 1 d . . . . .
H19A H 0.0681 0.6246 0.7607 0.074 Uiso 1 1 calc R U . . .
H19B H 0.0988 0.5720 0.8219 0.074 Uiso 1 1 calc R U . . .
H19C H 0.1730 0.5985 0.8032 0.074 Uiso 1 1 calc R U . . .
C20 C 0.0671(7) 0.7119(6) 0.8510(5) 0.027(2) Uani 1 1 d . . . . .
C21 C -0.0239(7) 0.6818(6) 0.8217(5) 0.030(2) Uani 1 1 d . . . . .
H21 H -0.0400 0.6370 0.7966 0.036 Uiso 1 1 calc R U . . .
C22 C -0.0889(7) 0.7206(6) 0.8311(4) 0.026(2) Uani 1 1 d . . . . .
H22 H -0.1502 0.7022 0.8108 0.031 Uiso 1 1 calc R U . . .
C23 C -0.0658(6) 0.7875(5) 0.8706(4) 0.021(2) Uani 1 1 d . . . . .
C24 C 0.0283(6) 0.8156(6) 0.9017(4) 0.022(2) Uani 1 1 d . . . . .
C25 C 0.0924(6) 0.7773(6) 0.8913(5) 0.026(2) Uani 1 1 d . . . . .
H25 H 0.1540 0.7951 0.9114 0.031 Uiso 1 1 calc R U . . .
C26 C -0.1376(7) 0.8257(6) 0.8804(4) 0.024(2) Uani 1 1 d . . . . .
C27 C -0.3004(7) 0.8660(7) 0.8399(5) 0.032(2) Uani 1 1 d . . . . .
H27A H -0.3455 0.8901 0.7991 0.038 Uiso 1 1 calc R U . . .
H27B H -0.2723 0.9065 0.8724 0.038 Uiso 1 1 calc R U . . .
C28 C -0.3510(7) 0.8096(7) 0.8602(5) 0.033(2) Uani 1 1 d . . . . .
H28A H -0.3914 0.8382 0.8716 0.040 Uiso 1 1 calc R U . . .
H28B H -0.3901 0.7756 0.8241 0.040 Uiso 1 1 calc R U . . .
C29 C -0.2866(7) 0.6897(7) 0.9040(6) 0.038(3) Uani 1 1 d . . . . .
H29 H -0.3323 0.6750 0.8623 0.046 Uiso 1 1 calc R U . . .
C30 C -0.2279(8) 0.6270(7) 0.9461(6) 0.040(3) Uani 1 1 d . . . . .
C31 C -0.2530(10) 0.5512(8) 0.9213(8) 0.064(4) Uani 1 1 d . . . . .
H31 H -0.3058 0.5435 0.8806 0.077 Uiso 1 1 calc R U . . .
C32 C -0.2010(11) 0.4888(9) 0.9559(9) 0.073(5) Uani 1 1 d . U . . .
H32 H -0.2195 0.4390 0.9393 0.087 Uiso 1 1 calc R U . . .
C33 C -0.1199(9) 0.4996(8) 1.0164(8) 0.061(4) Uani 1 1 d . . . . .
H33 H -0.0836 0.4572 1.0396 0.074 Uiso 1 1 calc R U . . .
C34 C -0.0948(8) 0.5718(7) 1.0408(7) 0.040(3) Uani 1 1 d . . . . .
C35 C -0.1485(8) 0.6379(6) 1.0064(5) 0.032(2) Uani 1 1 d . . . . .
C36 C 0.0473(10) 0.5257(8) 1.1311(7) 0.063(4) Uani 1 1 d . . . . .
H36A H 0.0701 0.5061 1.1038 0.094 Uiso 1 1 calc R U . . .
H36B H 0.0151 0.4851 1.1395 0.094 Uiso 1 1 calc R U . . .
H36C H 0.0992 0.5436 1.1714 0.094 Uiso 1 1 calc R U . . .
C37 C -0.1232(6) 1.0121(5) 0.8260(4) 0.021(2) Uani 1 1 d . . . . .
C38 C -0.2152(6) 1.0398(6) 0.8043(5) 0.026(2) Uani 1 1 d . . . . .
C39 C -0.2358(7) 1.0967(6) 0.8395(5) 0.029(2) Uani 1 1 d . . . . .
H39 H -0.2980 1.1122 0.8209 0.035 Uiso 1 1 calc R U . . .
C40 C -0.2899(7) 1.0145(6) 0.7427(5) 0.032(2) Uani 1 1 d . . . . .
H40 H -0.3504 1.0322 0.7286 0.039 Uiso 1 1 calc R U . . .
C41 C -0.2756(7) 0.9657(7) 0.7043(5) 0.033(3) Uani 1 1 d . . . . .
H41 H -0.3258 0.9488 0.6650 0.040 Uiso 1 1 calc R U . . .
C42 C -0.1841(7) 0.9407(6) 0.7243(5) 0.029(2) Uani 1 1 d . . . . .
H42 H -0.1734 0.9077 0.6978 0.035 Uiso 1 1 calc R U . . .
C43 C -0.1098(7) 0.9649(6) 0.7831(5) 0.023(2) Uani 1 1 d . . . . .
C44 C 0.0012(7) 0.8979(7) 0.7642(5) 0.030(2) Uani 1 1 d . . . . .
H44A H -0.0180 0.9246 0.7240 0.046 Uiso 1 1 calc R U . . .
H44B H -0.0335 0.8505 0.7555 0.046 Uiso 1 1 calc R U . . .
H44C H 0.0670 0.8864 0.7850 0.046 Uiso 1 1 calc R U . . .
C45 C 0.0941(10) 0.6985(7) 1.0353(6) 0.045(3) Uani 1 1 d . . . . .
H45A H 0.1540 0.7199 1.0463 0.068 Uiso 1 1 calc R U . . .
H45B H 0.0658 0.6757 0.9927 0.068 Uiso 1 1 calc R U . . .
H45C H 0.1023 0.6594 1.0665 0.068 Uiso 1 1 calc R U . . .
C46 C 0.1109(8) 0.7649(8) 0.6974(6) 0.050(3) Uani 1 1 d . . . . .
H46A H 0.1380 0.7284 0.6811 0.075 Uiso 1 1 calc R U . . .
H46B H 0.1379 0.7577 0.7434 0.075 Uiso 1 1 calc R U . . .
H46C H 0.1233 0.8167 0.6890 0.075 Uiso 1 1 calc R U . . .
C47 C 0.5073(16) 0.5622(17) 0.7400(12) 0.136(9) Uani 1 1 d . U . . .
H47A H 0.5591 0.5767 0.7346 0.204 Uiso 1 1 calc R U . . .
H47B H 0.4562 0.5448 0.6991 0.204 Uiso 1 1 calc R U . . .
H47C H 0.5262 0.5211 0.7713 0.204 Uiso 1 1 calc R U . . .
N1 N 0.2222(6) 1.1550(5) 0.8265(4) 0.0266(18) Uani 1 1 d . . . . .
H1 H 0.2645 1.1561 0.8155 0.032 Uiso 1 1 calc R U . . .
N2 N 0.2841(6) 1.2091(5) 0.9547(4) 0.030(2) Uani 1 1 d . . . . .
N3 N -0.2268(5) 0.8288(5) 0.8318(4) 0.0283(19) Uani 1 1 d . . . . .
H3A H -0.2414 0.8086 0.7948 0.034 Uiso 1 1 calc R U . . .
N4 N -0.2838(6) 0.7626(5) 0.9167(4) 0.0279(19) Uani 1 1 d . . . . .
N5 N 0.5968(13) 0.7546(11) 0.6832(9) 0.131(4) Uani 1 1 d D U . . .
O1 O 0.1260(4) 1.0826(4) 0.8477(3) 0.0274(15) Uani 1 1 d . . . . .
O2 O 0.2034(5) 0.9397(4) 0.8957(4) 0.0333(17) Uani 1 1 d . . . . .
O3 O 0.3394(6) 0.8155(6) 0.7869(5) 0.061(3) Uani 1 1 d . . . . .
O4 O 0.2395(4) 1.0742(4) 0.9989(3) 0.0281(16) Uani 1 1 d . . . . .
O5 O 0.2890(5) 0.9335(4) 1.0435(4) 0.0337(17) Uani 1 1 d . . . . .
O6 O 0.1371(5) 0.6810(5) 0.8435(4) 0.0379(18) Uani 1 1 d . . . . .
O7 O 0.0554(4) 0.8777(4) 0.9395(3) 0.0207(14) Uani 1 1 d . . . . .
O8 O -0.1179(4) 0.8548(4) 0.9337(3) 0.0259(15) Uani 1 1 d . U . . .
O9 O -0.1191(5) 0.7074(4) 1.0340(3) 0.0306(16) Uani 1 1 d . . . . .
O10 O -0.0162(6) 0.5890(5) 1.0987(4) 0.045(2) Uani 1 1 d . . . . .
O11 O 0.0893(4) 1.0061(4) 1.0108(3) 0.0191(13) Uani 1 1 d . . . . .
H11A H 0.1158 0.9773 1.0476 0.023 Uiso 1 1 d R U . . .
O12 O -0.0510(4) 1.0299(4) 0.8818(3) 0.0205(14) Uani 1 1 d . . . . .
O13 O -0.1794(4) 1.1273(4) 0.8920(3) 0.0274(16) Uani 1 1 d . . . . .
O14 O -0.0164(4) 0.9460(4) 0.8059(3) 0.0249(15) Uani 1 1 d . . . . .
O15 O 0.0748(4) 1.1363(4) 0.9361(3) 0.0183(13) Uani 1 1 d . . . . .
H15 H 0.0166 1.1568 0.9191 0.022 Uiso 1 1 d R U . . .
O16 O 0.0356(5) 0.7578(4) 1.0357(3) 0.0285(16) Uani 1 1 d . . . . .
H16 H -0.0096 0.7375 1.0409 0.034 Uiso 1 1 d R U . . .
O17 O 0.0122(5) 0.7528(5) 0.6658(4) 0.0398(19) Uani 1 1 d D . . . .
H17 H -0.022(8) 0.788(6) 0.644(6) 0.060 Uiso 1 1 d D U . . .
O18 O 0.4806(10) 0.6216(12) 0.7601(8) 0.141(7) Uani 1 1 d D . . . .
H18 H 0.4943 0.6147 0.7979 0.211 Uiso 1 1 calc DR U . . .
O19 O 0.5437(11) 0.7227(10) 0.6267(7) 0.135(4) Uani 1 1 d D U . . .
O20 O 0.6619(10) 0.7260(10) 0.7187(7) 0.126(4) Uani 1 1 d D U . . .
O21 O 0.5563(12) 0.8094(10) 0.6907(8) 0.148(5) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O11 2.301(6) . ?
Dy1 O15 2.322(6) 3_577 ?
Dy1 O7 2.343(6) . ?
Dy1 O8 2.352(6) . ?
Dy1 O11 2.353(6) 3_577 ?
Dy1 O13 2.354(6) 3_577 ?
Dy1 O16 2.377(6) . ?
Dy1 O12 2.422(6) 3_577 ?
Dy1 Dy2 3.5666(8) 3_577 ?
Dy1 Dy1 3.7656(11) 3_577 ?
Dy1 H11A 1.9423 . ?
Dy2 O2 2.189(7) . ?
Dy2 O1 2.333(7) . ?
Dy2 O11 2.345(6) . ?
Dy2 O4 2.359(6) . ?
Dy2 O12 2.385(6) . ?
Dy2 O15 2.458(6) . ?
Dy2 O7 2.460(7) . ?
Dy2 O14 2.645(6) . ?
Dy2 Dy1 3.5665(8) 3_577 ?
Zn1 O15 2.004(6) . ?
Zn1 N2 2.058(9) . ?
Zn1 N4 2.071(8) 3_577 ?
Zn1 O9 2.084(7) 3_577 ?
Zn1 O4 2.101(7) . ?
C1 O3 1.78(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.336(19) . ?
C2 O3 1.359(14) . ?
C2 C7 1.38(2) . ?
C3 C4 1.420(15) . ?
C3 H3 0.9300 . ?
C4 O2 1.341(12) . ?
C4 C5 1.399(15) . ?
C5 C6 1.411(17) . ?
C5 C8 1.474(14) . ?
C6 C7 1.378(18) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O1 1.297(12) . ?
C8 N1 1.328(14) . ?
C9 N1 1.440(13) . ?
C9 C10 1.527(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.469(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.268(14) . ?
C11 C17 1.442(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(17) . ?
C12 C17 1.400(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(14) . ?
C14 H14 0.9300 . ?
C15 O5 1.375(13) . ?
C15 C16 1.404(15) . ?
C16 O4 1.337(11) . ?
C16 C17 1.418(14) . ?
C18 O5 1.423(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O6 1.426(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O6 1.365(12) . ?
C20 C21 1.399(15) . ?
C20 C25 1.401(14) . ?
C21 C22 1.375(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.413(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.427(13) . ?
C23 C26 1.475(13) . ?
C24 O7 1.323(11) . ?
C24 C25 1.372(13) . ?
C25 H25 0.9300 . ?
C26 O8 1.245(11) . ?
C26 N3 1.339(12) . ?
C27 N3 1.468(13) . ?
C27 C28 1.513(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N4 1.480(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N4 1.287(14) . ?
C29 C30 1.461(17) . ?
C29 H29 0.9300 . ?
C30 C35 1.385(16) . ?
C30 C31 1.408(17) . ?
C31 C32 1.36(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.40(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.348(17) . ?
C33 H33 0.9300 . ?
C34 O10 1.367(15) . ?
C34 C35 1.422(16) . ?
C35 O9 1.335(13) . ?
C36 O10 1.438(14) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O12 1.297(10) . ?
C37 C43 1.408(14) . ?
C37 C38 1.417(13) . ?
C38 C40 1.428(13) . ?
C38 C39 1.439(15) . ?
C39 O13 1.237(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.348(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.404(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.382(13) . ?
C42 H42 0.9300 . ?
C43 O14 1.392(11) . ?
C44 O14 1.432(12) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O16 1.410(13) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 O17 1.424(14) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O18 1.30(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N1 H1 0.8600 . ?
N3 H3A 0.8600 . ?
N4 Zn1 2.071(8) 3_577 ?
N5 O20 1.095(14) . ?
N5 O21 1.222(15) . ?
N5 O19 1.300(15) . ?
O9 Zn1 2.084(7) 3_577 ?
O11 Dy1 2.353(6) 3_577 ?
O11 H11A 0.9060 . ?
O12 Dy1 2.422(6) 3_577 ?
O13 Dy1 2.354(6) 3_577 ?
O15 Dy1 2.321(6) 3_577 ?
O15 H15 0.9056 . ?
O16 H16 0.8884 . ?
O17 H17 0.82(2) . ?
O18 H18 0.8200 . ?

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
O11 Dy1 O15 136.5(2) . 3_577 ?
O11 Dy1 O7 70.2(2) . . ?
O15 Dy1 O7 145.7(2) 3_577 . ?
O11 Dy1 O8 115.9(2) . . ?
O15 Dy1 O8 74.0(2) 3_577 . ?
O7 Dy1 O8 73.9(2) . . ?
O11 Dy1 O11 72.0(2) . 3_577 ?
O15 Dy1 O11 73.5(2) 3_577 3_577 ?
O7 Dy1 O11 105.5(2) . 3_577 ?
O8 Dy1 O11 68.9(2) . 3_577 ?
O11 Dy1 O13 82.4(2) . 3_577 ?
O15 Dy1 O13 107.9(2) 3_577 3_577 ?
O7 Dy1 O13 95.1(2) . 3_577 ?
O8 Dy1 O13 152.3(2) . 3_577 ?
O11 Dy1 O13 138.7(2) 3_577 3_577 ?
O11 Dy1 O16 146.0(2) . . ?
O15 Dy1 O16 75.9(2) 3_577 . ?
O7 Dy1 O16 86.1(2) . . ?
O8 Dy1 O16 78.3(2) . . ?
O11 Dy1 O16 140.0(2) 3_577 . ?
O13 Dy1 O16 75.6(2) 3_577 . ?
O11 Dy1 O12 78.6(2) . 3_577 ?
O15 Dy1 O12 65.8(2) 3_577 3_577 ?
O7 Dy1 O12 147.7(2) . 3_577 ?
O8 Dy1 O12 129.7(2) . 3_577 ?
O11 Dy1 O12 71.6(2) 3_577 3_577 ?
O13 Dy1 O12 72.0(2) 3_577 3_577 ?
O16 Dy1 O12 117.4(2) . 3_577 ?
O11 Dy1 Dy2 93.42(16) . 3_577 ?
O15 Dy1 Dy2 43.21(15) 3_577 3_577 ?
O7 Dy1 Dy2 145.99(15) . 3_577 ?
O8 Dy1 Dy2 88.11(17) . 3_577 ?
O11 Dy1 Dy2 40.53(15) 3_577 3_577 ?
O13 Dy1 Dy2 112.55(17) 3_577 3_577 ?
O16 Dy1 Dy2 118.81(18) . 3_577 ?
O12 Dy1 Dy2 41.71(14) 3_577 3_577 ?
O11 Dy1 Dy1 36.45(15) . 3_577 ?
O15 Dy1 Dy1 105.41(15) 3_577 3_577 ?
O7 Dy1 Dy1 87.71(16) . 3_577 ?
O8 Dy1 Dy1 92.40(17) . 3_577 ?
O11 Dy1 Dy1 35.52(15) 3_577 3_577 ?
O13 Dy1 Dy1 112.84(17) 3_577 3_577 ?
O16 Dy1 Dy1 169.97(17) . 3_577 ?
O12 Dy1 Dy1 71.44(15) 3_577 3_577 ?
Dy2 Dy1 Dy1 63.994(18) 3_577 3_577 ?
O11 Dy1 H11A 22.7 . . ?
O15 Dy1 H11A 131.4 3_577 . ?
O7 Dy1 H11A 81.9 . . ?
O8 Dy1 H11A 138.6 . . ?
O11 Dy1 H11A 86.4 3_577 . ?
O13 Dy1 H11A 61.2 3_577 . ?
O16 Dy1 H11A 133.5 . . ?
O12 Dy1 H11A 65.9 3_577 . ?
Dy2 Dy1 H11A 94.1 3_577 . ?
Dy1 Dy1 H11A 52.9 3_577 . ?
O2 Dy2 O1 74.7(3) . . ?
O2 Dy2 O11 135.1(2) . . ?
O1 Dy2 O11 142.0(2) . . ?
O2 Dy2 O4 89.7(3) . . ?
O1 Dy2 O4 83.1(2) . . ?
O11 Dy2 O4 75.6(2) . . ?
O2 Dy2 O12 142.5(2) . . ?
O1 Dy2 O12 96.7(2) . . ?
O11 Dy2 O12 72.3(2) . . ?
O4 Dy2 O12 126.1(2) . . ?
O2 Dy2 O15 139.2(2) . . ?
O1 Dy2 O15 71.3(2) . . ?
O11 Dy2 O15 71.2(2) . . ?
O4 Dy2 O15 64.9(2) . . ?
O12 Dy2 O15 64.3(2) . . ?
O2 Dy2 O7 89.6(2) . . ?
O1 Dy2 O7 147.6(2) . . ?
O11 Dy2 O7 67.5(2) . . ?
O4 Dy2 O7 125.6(2) . . ?
O12 Dy2 O7 78.6(2) . . ?
O15 Dy2 O7 130.9(2) . . ?
O2 Dy2 O14 80.7(2) . . ?
O1 Dy2 O14 77.2(2) . . ?
O11 Dy2 O14 123.4(2) . . ?
O4 Dy2 O14 159.8(2) . . ?
O12 Dy2 O14 61.8(2) . . ?
O15 Dy2 O14 112.1(2) . . ?
O7 Dy2 O14 72.4(2) . . ?
O2 Dy2 Dy1 174.75(19) . 3_577 ?
O1 Dy2 Dy1 107.59(16) . 3_577 ?
O11 Dy2 Dy1 40.69(15) . 3_577 ?
O4 Dy2 Dy1 85.96(17) . 3_577 ?
O12 Dy2 Dy1 42.50(15) . 3_577 ?
O15 Dy2 Dy1 40.29(15) . 3_577 ?
O7 Dy2 Dy1 90.64(14) . 3_577 ?
O14 Dy2 Dy1 104.33(14) . 3_577 ?
O15 Zn1 N2 118.3(3) . . ?
O15 Zn1 N4 144.2(3) . 3_577 ?
N2 Zn1 N4 97.5(3) . 3_577 ?
O15 Zn1 O9 86.0(3) . 3_577 ?
N2 Zn1 O9 101.5(3) . 3_577 ?
N4 Zn1 O9 88.7(3) 3_577 3_577 ?
O15 Zn1 O4 78.0(2) . . ?
N2 Zn1 O4 84.6(3) . . ?
N4 Zn1 O4 105.4(3) 3_577 . ?
O9 Zn1 O4 163.8(3) 3_577 . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O3 119.4(15) . . ?
C3 C2 C7 120.0(12) . . ?
O3 C2 C7 120.6(14) . . ?
C2 C3 C4 122.5(13) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
O2 C4 C5 122.4(10) . . ?
O2 C4 C3 119.7(10) . . ?
C5 C4 C3 117.8(10) . . ?
C4 C5 C6 118.9(10) . . ?
C4 C5 C8 121.5(10) . . ?
C6 C5 C8 119.6(11) . . ?
C7 C6 C5 120.6(14) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.2(14) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O1 C8 N1 119.4(10) . . ?
O1 C8 C5 120.3(11) . . ?
N1 C8 C5 120.2(9) . . ?
N1 C9 C10 112.0(9) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C9 109.6(9) . . ?
N2 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C17 126.8(10) . . ?
N2 C11 H11 116.6 . . ?
C17 C11 H11 116.6 . . ?
C13 C12 C17 121.3(11) . . ?
C13 C12 H12 119.3 . . ?
C17 C12 H12 119.3 . . ?
C12 C13 C14 119.9(10) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.7(11) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O5 C15 C14 125.8(10) . . ?
O5 C15 C16 114.4(9) . . ?
C14 C15 C16 119.8(10) . . ?
O4 C16 C15 118.4(9) . . ?
O4 C16 C17 121.8(10) . . ?
C15 C16 C17 119.6(9) . . ?
C12 C17 C16 118.0(10) . . ?
C12 C17 C11 119.2(10) . . ?
C16 C17 C11 122.4(9) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 C21 124.0(9) . . ?
O6 C20 C25 115.0(9) . . ?
C21 C20 C25 121.0(9) . . ?
C22 C21 C20 118.0(9) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C23 122.3(9) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 118.7(9) . . ?
C22 C23 C26 120.1(8) . . ?
C24 C23 C26 121.2(8) . . ?
O7 C24 C25 119.0(9) . . ?
O7 C24 C23 122.3(8) . . ?
C25 C24 C23 118.7(9) . . ?
C24 C25 C20 121.3(9) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
O8 C26 N3 118.2(9) . . ?
O8 C26 C23 121.6(8) . . ?
N3 C26 C23 120.2(8) . . ?
N3 C27 C28 112.9(9) . . ?
N3 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
N3 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
N4 C28 C27 111.1(8) . . ?
N4 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
N4 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N4 C29 C30 129.0(11) . . ?
N4 C29 H29 115.5 . . ?
C30 C29 H29 115.5 . . ?
C35 C30 C31 119.1(11) . . ?
C35 C30 C29 124.3(10) . . ?
C31 C30 C29 116.5(11) . . ?
C32 C31 C30 121.1(13) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 120.1(14) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119.6(13) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 O10 124.3(11) . . ?
C33 C34 C35 121.7(12) . . ?
O10 C34 C35 114.0(10) . . ?
O9 C35 C30 123.5(10) . . ?
O9 C35 C34 118.0(10) . . ?
C30 C35 C34 118.5(10) . . ?
O10 C36 H36A 109.5 . . ?
O10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C37 C43 118.7(8) . . ?
O12 C37 C38 123.8(9) . . ?
C43 C37 C38 117.4(8) . . ?
C37 C38 C40 118.9(10) . . ?
C37 C38 C39 122.8(9) . . ?
C40 C38 C39 118.1(9) . . ?
O13 C39 C38 126.9(9) . . ?
O13 C39 H39 116.6 . . ?
C38 C39 H39 116.6 . . ?
C41 C40 C38 122.1(10) . . ?
C41 C40 H40 118.9 . . ?
C38 C40 H40 118.9 . . ?
C40 C41 C42 119.2(9) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C43 C42 C41 120.3(10) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 O14 124.5(9) . . ?
C42 C43 C37 121.8(9) . . ?
O14 C43 C37 113.7(8) . . ?
O14 C44 H44A 109.5 . . ?
O14 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O14 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O16 C45 H45A 109.5 . . ?
O16 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O16 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O17 C46 H46A 109.5 . . ?
O17 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O17 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O18 C47 H47A 109.5 . . ?
O18 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O18 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C8 N1 C9 124.0(9) . . ?
C8 N1 H1 118.0 . . ?
C9 N1 H1 118.0 . . ?
C11 N2 C10 116.1(10) . . ?
C11 N2 Zn1 122.4(8) . . ?
C10 N2 Zn1 121.5(7) . . ?
C26 N3 C27 121.7(8) . . ?
C26 N3 H3A 119.1 . . ?
C27 N3 H3A 119.1 . . ?
C29 N4 C28 113.6(9) . . ?
C29 N4 Zn1 123.5(8) . 3_577 ?
C28 N4 Zn1 122.8(7) . 3_577 ?
O20 N5 O21 129.3(18) . . ?
O20 N5 O19 119.7(17) . . ?
O21 N5 O19 110.2(15) . . ?
C8 O1 Dy2 130.7(7) . . ?
C4 O2 Dy2 138.2(7) . . ?
C2 O3 C1 113.8(15) . . ?
C16 O4 Zn1 121.4(6) . . ?
C16 O4 Dy2 124.8(6) . . ?
Zn1 O4 Dy2 107.9(3) . . ?
C15 O5 C18 115.5(8) . . ?
C20 O6 C19 118.7(9) . . ?
C24 O7 Dy1 122.9(6) . . ?
C24 O7 Dy2 127.6(6) . . ?
Dy1 O7 Dy2 108.1(2) . . ?
C26 O8 Dy1 132.9(6) . . ?
C35 O9 Zn1 126.5(6) . 3_577 ?
C34 O10 C36 116.2(10) . . ?
Dy1 O11 Dy2 113.6(3) . . ?
Dy1 O11 Dy1 108.0(2) . 3_577 ?
Dy2 O11 Dy1 98.8(2) . 3_577 ?
Dy1 O11 H11A 55.8 . . ?
Dy2 O11 H11A 130.5 . . ?
Dy1 O11 H11A 130.7 3_577 . ?
C37 O12 Dy2 128.2(6) . . ?
C37 O12 Dy1 135.9(6) . 3_577 ?
Dy2 O12 Dy1 95.8(2) . 3_577 ?
C39 O13 Dy1 136.8(7) . 3_577 ?
C43 O14 C44 116.0(7) . . ?
C43 O14 Dy2 117.3(5) . . ?
C44 O14 Dy2 126.6(5) . . ?
Zn1 O15 Dy1 121.2(3) . 3_577 ?
Zn1 O15 Dy2 107.5(3) . . ?
Dy1 O15 Dy2 96.5(2) 3_577 . ?
Zn1 O15 H15 127.1 . . ?
Dy1 O15 H15 57.7 3_577 . ?
Dy2 O15 H15 125.4 . . ?
C45 O16 Dy1 137.5(7) . . ?
C45 O16 H16 110.0 . . ?
Dy1 O16 H16 112.5 . . ?
C46 O17 H17 117(10) . . ?
C47 O18 H18 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C2 C3 C4 179.8(10) . . . . ?
C7 C2 C3 C4 -0.5(18) . . . . ?
C2 C3 C4 O2 -179.0(10) . . . . ?
C2 C3 C4 C5 -1.9(16) . . . . ?
O2 C4 C5 C6 179.5(9) . . . . ?
C3 C4 C5 C6 2.5(15) . . . . ?
O2 C4 C5 C8 -2.2(15) . . . . ?
C3 C4 C5 C8 -179.2(9) . . . . ?
C4 C5 C6 C7 -0.9(17) . . . . ?
C8 C5 C6 C7 -179.2(10) . . . . ?
C5 C6 C7 C2 -1.5(19) . . . . ?
C3 C2 C7 C6 2.2(19) . . . . ?
O3 C2 C7 C6 -178.1(11) . . . . ?
C4 C5 C8 O1 -29.5(14) . . . . ?
C6 C5 C8 O1 148.8(10) . . . . ?
C4 C5 C8 N1 152.1(10) . . . . ?
C6 C5 C8 N1 -29.6(14) . . . . ?
N1 C9 C10 N2 -54.2(12) . . . . ?
C17 C12 C13 C14 0.4(17) . . . . ?
C12 C13 C14 C15 -1.0(17) . . . . ?
C13 C14 C15 O5 178.5(10) . . . . ?
C13 C14 C15 C16 -3.6(16) . . . . ?
O5 C15 C16 O4 2.3(13) . . . . ?
C14 C15 C16 O4 -175.8(9) . . . . ?
O5 C15 C16 C17 -173.2(9) . . . . ?
C14 C15 C16 C17 8.7(15) . . . . ?
C13 C12 C17 C16 4.6(16) . . . . ?
C13 C12 C17 C11 -167.6(10) . . . . ?
O4 C16 C17 C12 175.6(9) . . . . ?
C15 C16 C17 C12 -9.1(15) . . . . ?
O4 C16 C17 C11 -12.4(15) . . . . ?
C15 C16 C17 C11 162.9(10) . . . . ?
N2 C11 C17 C12 -167.7(10) . . . . ?
N2 C11 C17 C16 20.4(17) . . . . ?
O6 C20 C21 C22 -177.3(9) . . . . ?
C25 C20 C21 C22 3.1(15) . . . . ?
C20 C21 C22 C23 -2.0(15) . . . . ?
C21 C22 C23 C24 0.0(14) . . . . ?
C21 C22 C23 C26 -178.4(9) . . . . ?
C22 C23 C24 O7 -179.8(8) . . . . ?
C26 C23 C24 O7 -1.4(14) . . . . ?
C22 C23 C24 C25 1.0(14) . . . . ?
C26 C23 C24 C25 179.3(9) . . . . ?
O7 C24 C25 C20 -179.1(8) . . . . ?
C23 C24 C25 C20 0.1(14) . . . . ?
O6 C20 C25 C24 178.1(9) . . . . ?
C21 C20 C25 C24 -2.2(15) . . . . ?
C22 C23 C26 O8 142.9(10) . . . . ?
C24 C23 C26 O8 -35.4(14) . . . . ?
C22 C23 C26 N3 -36.1(14) . . . . ?
C24 C23 C26 N3 145.5(9) . . . . ?
N3 C27 C28 N4 50.0(11) . . . . ?
N4 C29 C30 C35 -9(2) . . . . ?
N4 C29 C30 C31 173.9(13) . . . . ?
C35 C30 C31 C32 1(2) . . . . ?
C29 C30 C31 C32 177.9(15) . . . . ?
C30 C31 C32 C33 -2(3) . . . . ?
C31 C32 C33 C34 2(3) . . . . ?
C32 C33 C34 O10 -178.7(13) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C31 C30 C35 O9 -179.9(12) . . . . ?
C29 C30 C35 O9 3.1(19) . . . . ?
C31 C30 C35 C34 0.5(18) . . . . ?
C29 C30 C35 C34 -176.5(11) . . . . ?
C33 C34 C35 O9 179.8(12) . . . . ?
O10 C34 C35 O9 -1.8(15) . . . . ?
C33 C34 C35 C30 -0.6(19) . . . . ?
O10 C34 C35 C30 177.9(10) . . . . ?
O12 C37 C38 C40 -178.2(9) . . . . ?
C43 C37 C38 C40 4.4(14) . . . . ?
O12 C37 C38 C39 6.2(15) . . . . ?
C43 C37 C38 C39 -171.2(9) . . . . ?
C37 C38 C39 O13 -1.4(17) . . . . ?
C40 C38 C39 O13 -177.0(10) . . . . ?
C37 C38 C40 C41 -0.7(16) . . . . ?
C39 C38 C40 C41 175.1(10) . . . . ?
C38 C40 C41 C42 -2.0(17) . . . . ?
C40 C41 C42 C43 1.0(17) . . . . ?
C41 C42 C43 O14 -177.2(9) . . . . ?
C41 C42 C43 C37 2.8(16) . . . . ?
O12 C37 C43 C42 177.0(9) . . . . ?
C38 C37 C43 C42 -5.5(14) . . . . ?
O12 C37 C43 O14 -3.0(12) . . . . ?
C38 C37 C43 O14 174.6(8) . . . . ?
O1 C8 N1 C9 1.7(14) . . . . ?
C5 C8 N1 C9 -179.9(9) . . . . ?
C10 C9 N1 C8 104.2(11) . . . . ?
C17 C11 N2 C10 -165.5(10) . . . . ?
C17 C11 N2 Zn1 15.1(14) . . . . ?
C9 C10 N2 C11 101.1(11) . . . . ?
C9 C10 N2 Zn1 -79.6(11) . . . . ?
O8 C26 N3 C27 0.5(15) . . . . ?
C23 C26 N3 C27 179.6(9) . . . . ?
C28 C27 N3 C26 -92.7(11) . . . . ?
C30 C29 N4 C28 176.5(11) . . . . ?
C30 C29 N4 Zn1 -5.7(18) . . . 3_577 ?
C27 C28 N4 C29 -115.5(11) . . . . ?
C27 C28 N4 Zn1 66.7(11) . . . 3_577 ?
N1 C8 O1 Dy2 -137.3(8) . . . . ?
C5 C8 O1 Dy2 44.3(12) . . . . ?
C5 C4 O2 Dy2 22.8(15) . . . . ?
C3 C4 O2 Dy2 -160.3(7) . . . . ?
C3 C2 O3 C1 177.6(15) . . . . ?
C7 C2 O3 C1 -2.1(19) . . . . ?
C15 C16 O4 Zn1 156.9(7) . . . . ?
C17 C16 O4 Zn1 -27.7(12) . . . . ?
C15 C16 O4 Dy2 -53.4(12) . . . . ?
C17 C16 O4 Dy2 122.0(9) . . . . ?
C14 C15 O5 C18 -23.1(15) . . . . ?
C16 C15 O5 C18 158.9(9) . . . . ?
C21 C20 O6 C19 -0.7(15) . . . . ?
C25 C20 O6 C19 179.0(10) . . . . ?
C25 C24 O7 Dy1 -130.7(8) . . . . ?
C23 C24 O7 Dy1 50.1(11) . . . . ?
C25 C24 O7 Dy2 64.5(10) . . . . ?
C23 C24 O7 Dy2 -114.7(9) . . . . ?
N3 C26 O8 Dy1 -161.7(7) . . . . ?
C23 C26 O8 Dy1 19.2(14) . . . . ?
C30 C35 O9 Zn1 16.5(15) . . . 3_577 ?
C34 C35 O9 Zn1 -163.9(8) . . . 3_577 ?
C33 C34 O10 C36 6.8(19) . . . . ?
C35 C34 O10 C36 -171.6(11) . . . . ?
C43 C37 O12 Dy2 6.0(12) . . . . ?
C38 C37 O12 Dy2 -171.5(7) . . . . ?
C43 C37 O12 Dy1 -179.6(6) . . . 3_577 ?
C38 C37 O12 Dy1 2.9(14) . . . 3_577 ?
C38 C39 O13 Dy1 -13.7(17) . . . 3_577 ?
C42 C43 O14 C44 -0.1(14) . . . . ?
C37 C43 O14 C44 179.9(8) . . . . ?
C42 C43 O14 Dy2 179.5(8) . . . . ?
C37 C43 O14 Dy2 -0.5(10) . . . . ?
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 0.500 0.000 0.500 462 71 ' '
2 0.500 0.500 1.000 462 71 ' '
_platon_squeeze_details          ?

_refine_diff_density_max         3.286
_refine_diff_density_min         -4.505
_refine_diff_density_rms         0.222

