# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_cluster-1
_database_code_depnum_ccdc_archive 'CCDC 2102148'
loop_
_audit_author_name
_audit_author_address
'Xiaoping Yang'
;Wenzhou University
China
;
_audit_update_record             
;
2021-08-09 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        cluster-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97 H86 N10 Nd2 O32 Zn6'
_chemical_formula_weight         2584.46

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   20.327(15)
_cell_length_b                   23.139(16)
_cell_length_c                   25.376(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.941(13)
_cell_angle_gamma                90.00
_cell_volume                     11891(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    2296
_cell_measurement_theta_min      1.2908
_cell_measurement_theta_max      28.9877

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5176
_exptl_absorpt_coefficient_mu    2.118
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            35856
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_sigmaI/netI    0.1977
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             20720
_reflns_number_gt                11348
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



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

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0764P)²+853.5405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20720
_refine_ls_number_parameters     1303
_refine_ls_number_restraints     873
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.2449
_refine_ls_wR_factor_gt          0.1995
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.66444(7) 0.20660(6) 0.26735(6) 0.0382(4) Uani 1 1 d U . .
Nd2 Nd 0.36097(7) 0.24663(6) 0.25243(6) 0.0383(4) Uani 1 1 d U . .
Zn1 Zn 0.37900(18) 0.10020(15) 0.33263(15) 0.0593(9) Uani 1 1 d U . .
Zn2 Zn 0.49656(16) 0.13718(13) 0.24550(14) 0.0513(8) Uani 1 1 d U . .
Zn3 Zn 0.61437(17) 0.09409(14) 0.17851(14) 0.0531(9) Uani 1 1 d U . .
Zn4 Zn 0.40568(17) 0.37785(14) 0.18927(14) 0.0532(9) Uani 1 1 d U . .
Zn5 Zn 0.52510(16) 0.31822(13) 0.26193(14) 0.0512(8) Uani 1 1 d U . .
Zn6 Zn 0.64648(18) 0.33442(15) 0.36861(15) 0.0596(9) Uani 1 1 d U . .
N1 N 0.3722(14) 0.1087(12) 0.4127(11) 0.074(8) Uani 1 1 d U . .
N2 N 0.3858(13) 0.0110(12) 0.3607(11) 0.067(7) Uani 1 1 d U . .
N3 N 0.6756(12) 0.0279(10) 0.1570(9) 0.055(6) Uani 1 1 d U . .
N4 N 0.6100(13) 0.1066(11) 0.1009(10) 0.062(7) Uani 1 1 d U . .
N5 N 0.4126(12) 0.3830(10) 0.1089(10) 0.055(6) Uani 1 1 d U . .
N6 N 0.3418(12) 0.4439(10) 0.1719(10) 0.057(6) Uani 1 1 d U . .
N7 N 0.6381(14) 0.4116(12) 0.4139(11) 0.071(7) Uani 1 1 d U . .
N8 N 0.6605(12) 0.3045(11) 0.4458(10) 0.058(6) Uani 1 1 d U . .
N9 N 0.378(3) 0.433(2) 0.431(2) 0.147(16) Uani 1 1 d DU . .
N10 N 0.777(3) 0.195(3) 0.125(3) 0.21(3) Uani 1 1 d U . .
O1 O 0.4553(9) 0.2829(8) 0.3002(7) 0.052(5) Uani 1 1 d U . .
O2 O 0.3996(10) 0.1858(8) 0.3266(8) 0.059(5) Uani 1 1 d U . .
O3 O 0.2655(17) -0.0984(15) 0.4864(14) 0.128 Uiso 1 1 d . . .
O4 O 0.4436(10) 0.0748(9) 0.2818(8) 0.064(5) Uani 1 1 d U . .
O5 O 0.5268(9) 0.0695(7) 0.2032(7) 0.047(4) Uani 1 1 d U . .
O6 O 0.7427(10) 0.1567(9) 0.3210(8) 0.068(6) Uani 1 1 d DU . .
O7 O 0.6757(9) 0.1097(8) 0.2412(7) 0.052(5) Uani 1 1 d U . .
O8 O 0.5902(19) -0.0280(17) -0.0536(16) 0.150(13) Uani 1 1 d U . .
O9 O 0.5905(9) 0.1793(8) 0.1894(7) 0.048(4) Uani 1 1 d U . .
O10 O 0.5945(9) 0.2819(8) 0.2282(7) 0.052(5) Uani 1 1 d U . .
O11 O 0.4267(10) 0.1819(8) 0.2081(8) 0.060(5) Uani 1 1 d U . .
O12 O 0.4316(10) 0.2934(8) 0.1876(8) 0.058(5) Uani 1 1 d U . .
O13 O 0.3961(16) 0.5426(14) -0.0206(14) 0.121 Uiso 1 1 d . . .
O14 O 0.3401(11) 0.3483(10) 0.2345(10) 0.080(7) Uani 1 1 d U . .
O15 O 0.2840(10) 0.2850(9) 0.3047(8) 0.066(6) Uani 1 1 d U . .
O16 O 0.4913(11) 0.3954(9) 0.2308(9) 0.070(6) Uani 1 1 d U . .
O17 O 0.5805(10) 0.3703(9) 0.3166(8) 0.063(5) Uani 1 1 d U . .
O18 O 0.7696(17) 0.3702(16) 0.6169(14) 0.136(12) Uani 1 1 d U . .
O19 O 0.6285(9) 0.2494(9) 0.3454(7) 0.058(5) Uani 1 1 d U . .
O20 O 0.5689(10) 0.1648(8) 0.2955(8) 0.059(5) Uani 1 1 d U . .
O21 O 0.7323(11) 0.3565(10) 0.3427(9) 0.071(6) Uani 1 1 d U . .
O22 O 0.7342(13) 0.2834(11) 0.2802(11) 0.093(8) Uani 1 1 d U . .
O23 O 0.2846(12) 0.0935(10) 0.3050(10) 0.078(6) Uani 1 1 d U . .
O24 O 0.2875(13) 0.1688(11) 0.2489(10) 0.088(7) Uani 1 1 d U . .
O25 O 0.7365(12) 0.2059(11) 0.1986(11) 0.087(7) Uani 1 1 d U . .
O26 O 0.2892(11) 0.2468(11) 0.1685(9) 0.078(6) Uani 1 1 d DU . .
H26A H 0.2777 0.2136 0.1744 0.093 Uiso 1 1 calc R . .
O27 O 0.417(3) 0.431(2) 0.509(2) 0.201(19) Uani 1 1 d DU . .
O28 O 0.312(4) 0.077(3) 0.641(3) 0.37(5) Uani 1 1 d DU . .
H28A H 0.3109 0.1009 0.6652 0.558 Uiso 1 1 calc R . .
C1 C 0.4550(14) 0.2742(12) 0.3564(11) 0.051(7) Uani 1 1 d U . .
C2 C 0.4763(15) 0.3123(14) 0.3936(12) 0.062(8) Uani 1 1 d U . .
H2A H 0.4922 0.3482 0.3842 0.075 Uiso 1 1 calc R . .
C3 C 0.4745(19) 0.2985(17) 0.4433(16) 0.085(11) Uani 1 1 d U . .
H3A H 0.4926 0.3238 0.4691 0.102 Uiso 1 1 calc R . .
C4 C 0.4465(19) 0.2472(17) 0.4589(17) 0.092(12) Uani 1 1 d U . .
H4A H 0.4424 0.2402 0.4945 0.110 Uiso 1 1 calc R . .
C5 C 0.4244(15) 0.2063(14) 0.4209(12) 0.058(7) Uani 1 1 d U . .
C6 C 0.4265(14) 0.2200(13) 0.3708(12) 0.057(7) Uani 1 1 d U . .
C7 C 0.3970(17) 0.1515(16) 0.4424(15) 0.078(10) Uani 1 1 d U . .
H7A H 0.3976 0.1477 0.4789 0.094 Uiso 1 1 calc R . .
C8 C 0.3468(17) 0.0575(15) 0.4360(14) 0.070(9) Uani 1 1 d U . .
C9 C 0.322(2) 0.053(2) 0.4830(19) 0.116(15) Uani 1 1 d U . .
H9A H 0.3255 0.0865 0.5034 0.139 Uiso 1 1 calc R . .
C10 C 0.290(3) 0.005(2) 0.508(2) 0.133(18) Uani 1 1 d U . .
H10A H 0.2690 0.0056 0.5392 0.159 Uiso 1 1 calc R . .
C11 C 0.297(2) -0.039(2) 0.4758(19) 0.109(14) Uani 1 1 d U . .
C12 C 0.246(5) -0.103(5) 0.552(4) 0.33(6) Uani 1 1 d U . .
H12A H 0.2282 -0.1406 0.5587 0.499 Uiso 1 1 calc R . .
H12B H 0.2135 -0.0741 0.5587 0.499 Uiso 1 1 calc R . .
H12C H 0.2849 -0.0967 0.5756 0.499 Uiso 1 1 calc R . .
C13 C 0.3252(19) -0.0426(18) 0.4284(16) 0.091(12) Uani 1 1 d U . .
H13A H 0.3264 -0.0768 0.4093 0.109 Uiso 1 1 calc R . .
C14 C 0.3525(19) 0.0103(17) 0.4110(15) 0.081(10) Uani 1 1 d U . .
C15 C 0.4120(16) -0.0308(15) 0.3408(13) 0.068(9) Uani 1 1 d U . .
H15A H 0.4060 -0.0668 0.3559 0.081 Uiso 1 1 calc R . .
C16 C 0.4522(19) -0.0284(16) 0.2949(15) 0.081(10) Uani 1 1 d U . .
C17 C 0.477(2) -0.0819(18) 0.2790(16) 0.092(12) Uani 1 1 d U . .
H17A H 0.4691 -0.1156 0.2972 0.110 Uiso 1 1 calc R . .
C18 C 0.518(2) -0.0834(18) 0.2324(16) 0.092(12) Uani 1 1 d U . .
H18A H 0.5305 -0.1184 0.2186 0.111 Uiso 1 1 calc R . .
C19 C 0.5348(15) -0.0339(13) 0.2110(13) 0.061(8) Uani 1 1 d U . .
H19A H 0.5634 -0.0345 0.1843 0.073 Uiso 1 1 calc R . .
C20 C 0.5112(14) 0.0184(12) 0.2274(12) 0.054(7) Uani 1 1 d U . .
C21 C 0.4633(12) 0.0225(11) 0.2684(11) 0.043(6) Uani 1 1 d U . .
C22 C 0.7696(15) 0.1091(13) 0.3033(12) 0.056(7) Uani 1 1 d U . .
C23 C 0.8275(18) 0.0814(17) 0.3220(15) 0.084(11) Uani 1 1 d U . .
H23A H 0.8522 0.0982 0.3506 0.101 Uiso 1 1 calc R . .
C24 C 0.852(2) 0.0295(17) 0.3009(16) 0.089(11) Uani 1 1 d U . .
H24A H 0.8912 0.0129 0.3158 0.107 Uiso 1 1 calc R . .
C25 C 0.8161(15) 0.0036(13) 0.2567(12) 0.059(8) Uani 1 1 d U . .
H25A H 0.8308 -0.0303 0.2419 0.070 Uiso 1 1 calc R . .
C26 C 0.7548(14) 0.0316(13) 0.2350(10) 0.057(8) Uani 1 1 d DU . .
C27 C 0.7297(13) 0.0810(11) 0.2572(11) 0.047(7) Uani 1 1 d U . .
C28 C 0.7312(18) 0.0115(15) 0.1836(11) 0.078(10) Uani 1 1 d DU . .
H28B H 0.7571 -0.0153 0.1676 0.093 Uiso 1 1 calc R . .
C29 C 0.6563(15) 0.0093(13) 0.1055(12) 0.060(8) Uani 1 1 d U . .
C30 C 0.6685(16) -0.0440(14) 0.0835(13) 0.069(9) Uani 1 1 d U . .
H30A H 0.6927 -0.0718 0.1032 0.082 Uiso 1 1 calc R . .
C31 C 0.6441(18) -0.0555(17) 0.0312(15) 0.080(10) Uani 1 1 d U . .
H31A H 0.6511 -0.0917 0.0167 0.097 Uiso 1 1 calc R . .
C32 C 0.609(2) -0.0137(18) 0.0003(16) 0.088(11) Uani 1 1 d U . .
C33 C 0.549(2) 0.011(2) -0.090(2) 0.128(17) Uani 1 1 d U . .
H33A H 0.5411 -0.0078 -0.1238 0.193 Uiso 1 1 calc R . .
H33B H 0.5717 0.0464 -0.0939 0.193 Uiso 1 1 calc R . .
H33C H 0.5076 0.0177 -0.0755 0.193 Uiso 1 1 calc R . .
C34 C 0.5963(18) 0.0419(16) 0.0180(15) 0.080(10) Uani 1 1 d U . .
H34A H 0.5722 0.0691 -0.0026 0.096 Uiso 1 1 calc R . .
C35 C 0.6243(16) 0.0536(14) 0.0723(13) 0.065(8) Uani 1 1 d U . .
C36 C 0.6050(18) 0.1581(15) 0.0739(15) 0.079(10) Uani 1 1 d U . .
H36A H 0.6068 0.1581 0.0374 0.095 Uiso 1 1 calc R . .
C37 C 0.5970(16) 0.2133(14) 0.1013(13) 0.065(8) Uani 1 1 d U . .
C38 C 0.6035(17) 0.2627(15) 0.0650(15) 0.075(10) Uani 1 1 d U . .
H38A H 0.6081 0.2579 0.0291 0.090 Uiso 1 1 calc R . .
C39 C 0.602(2) 0.3185(18) 0.0895(17) 0.093(12) Uani 1 1 d U . .
H39A H 0.6025 0.3513 0.0683 0.112 Uiso 1 1 calc R . .
C40 C 0.6002(15) 0.3249(13) 0.1402(12) 0.058(8) Uani 1 1 d U . .
H40A H 0.6019 0.3622 0.1540 0.070 Uiso 1 1 calc R . .
C41 C 0.5958(15) 0.2791(13) 0.1747(13) 0.059(8) Uani 1 1 d U . .
C42 C 0.5940(14) 0.2225(12) 0.1495(11) 0.051(7) Uani 1 1 d U . .
C43 C 0.4354(14) 0.1986(12) 0.1560(12) 0.056(7) Uani 1 1 d U . .
C44 C 0.4370(15) 0.1590(14) 0.1127(12) 0.064(8) Uani 1 1 d U . .
H44A H 0.4373 0.1193 0.1185 0.076 Uiso 1 1 calc R . .
C45 C 0.4382(18) 0.1803(16) 0.0642(15) 0.080(10) Uani 1 1 d U . .
H45A H 0.4398 0.1537 0.0369 0.097 Uiso 1 1 calc R . .
C46 C 0.4372(19) 0.2400(16) 0.0501(16) 0.085(11) Uani 1 1 d U . .
H46A H 0.4415 0.2527 0.0158 0.102 Uiso 1 1 calc R . .
C47 C 0.4290(15) 0.2788(13) 0.0936(12) 0.059(8) Uani 1 1 d U . .
C48 C 0.4358(12) 0.2596(11) 0.1439(11) 0.044(6) Uani 1 1 d U . .
C49 C 0.4243(17) 0.3411(15) 0.0798(14) 0.070(9) Uani 1 1 d U . .
H49A H 0.4309 0.3502 0.0449 0.084 Uiso 1 1 calc R . .
C50 C 0.3912(16) 0.4389(14) 0.0883(13) 0.063(8) Uani 1 1 d U . .
C51 C 0.407(2) 0.4611(17) 0.0413(16) 0.089(11) Uani 1 1 d U . .
H51A H 0.4318 0.4394 0.0195 0.107 Uiso 1 1 calc R . .
C52 C 0.385(2) 0.516(2) 0.0256(18) 0.099(13) Uani 1 1 d U . .
C53 C 0.427(3) 0.511(3) -0.066(3) 0.18(3) Uani 1 1 d U . .
H53A H 0.4302 0.5367 -0.0953 0.271 Uiso 1 1 calc R . .
H53B H 0.3987 0.4787 -0.0779 0.271 Uiso 1 1 calc R . .
H53C H 0.4696 0.4964 -0.0541 0.271 Uiso 1 1 calc R . .
C54 C 0.351(2) 0.552(2) 0.0612(17) 0.100(13) Uani 1 1 d U . .
H54A H 0.3403 0.5898 0.0528 0.120 Uiso 1 1 calc R . .
C55 C 0.335(2) 0.5284(18) 0.1055(17) 0.096(12) Uani 1 1 d U . .
H55A H 0.3088 0.5495 0.1267 0.115 Uiso 1 1 calc R . .
C56 C 0.3567(18) 0.4720(16) 0.1227(15) 0.077(10) Uani 1 1 d U . .
C57 C 0.2911(17) 0.4599(15) 0.1955(14) 0.072(9) Uani 1 1 d U . .
H57A H 0.2679 0.4928 0.1838 0.087 Uiso 1 1 calc R . .
C58 C 0.2690(16) 0.4272(15) 0.2411(13) 0.068(9) Uani 1 1 d U . .
C59 C 0.2101(18) 0.4496(17) 0.2638(15) 0.082(11) Uani 1 1 d U . .
H59A H 0.1922 0.4841 0.2504 0.099 Uiso 1 1 calc R . .
C60 C 0.179(3) 0.422(2) 0.305(2) 0.135(18) Uani 1 1 d U . .
H60A H 0.1444 0.4388 0.3213 0.162 Uiso 1 1 calc R . .
C61 C 0.2053(19) 0.3639(18) 0.3194(16) 0.090(11) Uani 1 1 d U . .
H61A H 0.1867 0.3430 0.3457 0.108 Uiso 1 1 calc R . .
C62 C 0.2576(16) 0.3396(15) 0.2947(13) 0.066(8) Uani 1 1 d U . .
C63 C 0.2904(11) 0.3714(10) 0.2588(10) 0.037(6) Uani 1 1 d U . .
C64 C 0.5090(17) 0.4381(15) 0.2689(14) 0.071(9) Uani 1 1 d U . .
C65 C 0.4841(18) 0.4942(16) 0.2592(16) 0.082(11) Uani 1 1 d U . .
H65A H 0.4580 0.5030 0.2283 0.098 Uiso 1 1 calc R . .
C66 C 0.501(2) 0.5381(18) 0.2995(16) 0.094(12) Uani 1 1 d U . .
H66A H 0.4821 0.5747 0.2968 0.113 Uiso 1 1 calc R . .
C67 C 0.5446(17) 0.5241(15) 0.3410(14) 0.073(9) Uani 1 1 d U . .
H67A H 0.5579 0.5531 0.3649 0.088 Uiso 1 1 calc R . .
C68 C 0.5708(17) 0.4691(14) 0.3498(13) 0.067(9) Uani 1 1 d U . .
C69 C 0.5527(15) 0.4247(14) 0.3114(13) 0.060(8) Uani 1 1 d U . .
C70 C 0.6085(16) 0.4595(15) 0.3986(14) 0.071(9) Uani 1 1 d U . .
H70A H 0.6125 0.4904 0.4221 0.085 Uiso 1 1 calc R . .
C71 C 0.6729(18) 0.4056(16) 0.4637(14) 0.075(10) Uani 1 1 d U . .
C72 C 0.696(2) 0.453(2) 0.5002(18) 0.103(13) Uani 1 1 d U . .
H72A H 0.6887 0.4907 0.4896 0.123 Uiso 1 1 calc R . .
C73 C 0.730(2) 0.443(2) 0.550(2) 0.113(15) Uani 1 1 d U . .
H73A H 0.7433 0.4734 0.5715 0.135 Uiso 1 1 calc R . .
C74 C 0.742(2) 0.3885(19) 0.5656(17) 0.092(12) Uani 1 1 d U . .
C75 C 0.803(3) 0.425(2) 0.643(2) 0.130(17) Uani 1 1 d U . .
H75A H 0.8244 0.4143 0.6775 0.195 Uiso 1 1 calc R . .
H75B H 0.7708 0.4538 0.6476 0.195 Uiso 1 1 calc R . .
H75C H 0.8359 0.4392 0.6215 0.195 Uiso 1 1 calc R . .
C76 C 0.726(2) 0.338(2) 0.5321(14) 0.111(15) Uani 1 1 d DU . .
H76A H 0.7404 0.3006 0.5417 0.134 Uiso 1 1 calc R . .
C77 C 0.6860(17) 0.3484(15) 0.4840(13) 0.073(9) Uani 1 1 d DU . .
C78 C 0.6408(19) 0.2554(17) 0.4623(16) 0.086(11) Uani 1 1 d U . .
H78A H 0.6436 0.2505 0.4988 0.103 Uiso 1 1 calc R . .
C79 C 0.6156(14) 0.2079(13) 0.4319(11) 0.054(7) Uani 1 1 d U . .
C80 C 0.5913(19) 0.1571(17) 0.4609(17) 0.088(11) Uani 1 1 d U . .
H80A H 0.5969 0.1558 0.4976 0.106 Uiso 1 1 calc R . .
C81 C 0.5595(17) 0.1108(16) 0.4320(14) 0.077(10) Uani 1 1 d U . .
H81A H 0.5420 0.0801 0.4499 0.092 Uiso 1 1 calc R . .
C82 C 0.5546(17) 0.1113(16) 0.3788(14) 0.076(10) Uani 1 1 d U . .
H82A H 0.5394 0.0783 0.3606 0.092 Uiso 1 1 calc R . .
C83 C 0.5723(15) 0.1615(13) 0.3487(12) 0.057(7) Uani 1 1 d U . .
C84 C 0.6013(17) 0.2079(15) 0.3768(14) 0.070(9) Uani 1 1 d U . .
C85 C 0.7569(16) 0.3311(15) 0.3058(14) 0.067(9) Uani 1 1 d U . .
C86 C 0.823(2) 0.351(2) 0.2843(19) 0.123(16) Uani 1 1 d U . .
H86A H 0.8386 0.3855 0.3030 0.184 Uiso 1 1 calc R . .
H86B H 0.8154 0.3600 0.2473 0.184 Uiso 1 1 calc R . .
H86C H 0.8554 0.3213 0.2895 0.184 Uiso 1 1 calc R . .
C87 C 0.2603(18) 0.1260(16) 0.2705(15) 0.075(10) Uani 1 1 d U . .
C88 C 0.187(2) 0.119(2) 0.2486(18) 0.113(15) Uani 1 1 d U . .
H88A H 0.1672 0.0874 0.2659 0.170 Uiso 1 1 calc R . .
H88B H 0.1842 0.1123 0.2112 0.170 Uiso 1 1 calc R . .
H88C H 0.1630 0.1542 0.2553 0.170 Uiso 1 1 calc R . .
C89 C 0.753(3) 0.229(3) 0.152(2) 0.14(2) Uani 1 1 d U . .
H89A H 0.7450 0.2675 0.1427 0.167 Uiso 1 1 calc R . .
C90 C 0.815(5) 0.141(4) 0.144(4) 0.30(5) Uani 1 1 d U . .
H90A H 0.8018 0.1302 0.1784 0.443 Uiso 1 1 calc R . .
H90B H 0.8613 0.1483 0.1466 0.443 Uiso 1 1 calc R . .
H90C H 0.8044 0.1099 0.1196 0.443 Uiso 1 1 calc R . .
C91 C 0.800(4) 0.225(4) 0.067(4) 0.26(4) Uani 1 1 d U . .
H91A H 0.7797 0.2627 0.0620 0.383 Uiso 1 1 calc R . .
H91B H 0.7854 0.2008 0.0378 0.383 Uiso 1 1 calc R . .
H91C H 0.8470 0.2294 0.0690 0.383 Uiso 1 1 calc R . .
C92 C 0.430(4) 0.456(3) 0.460(2) 0.20(3) Uani 1 1 d DU . .
H92A H 0.4632 0.4813 0.4514 0.242 Uiso 1 1 calc R . .
C93 C 0.325(3) 0.390(3) 0.441(3) 0.19(3) Uani 1 1 d DU . .
H93A H 0.3245 0.3831 0.4782 0.279 Uiso 1 1 calc R . .
H93B H 0.3328 0.3540 0.4234 0.279 Uiso 1 1 calc R . .
H93C H 0.2824 0.4048 0.4274 0.279 Uiso 1 1 calc R . .
C94 C 0.380(3) 0.446(3) 0.371(2) 0.16(2) Uani 1 1 d U . .
H94A H 0.4144 0.4726 0.3656 0.233 Uiso 1 1 calc R . .
H94B H 0.3380 0.4618 0.3574 0.233 Uiso 1 1 calc R . .
H94C H 0.3874 0.4103 0.3525 0.233 Uiso 1 1 calc R . .
C95 C 0.341(3) 0.024(3) 0.662(3) 0.19(3) Uani 1 1 d DU . .
H95A H 0.3883 0.0275 0.6632 0.283 Uiso 1 1 calc R . .
H95B H 0.3265 -0.0072 0.6394 0.283 Uiso 1 1 calc R . .
H95C H 0.3281 0.0179 0.6969 0.283 Uiso 1 1 calc R . .
C96 C 0.234(3) 0.278(3) 0.135(3) 0.2317(6) Uani 1 1 d DU . .
H96B H 0.2128 0.3042 0.1584 0.278 Uiso 1 1 calc R . .
H96A H 0.2013 0.2493 0.1230 0.278 Uiso 1 1 calc R . .
C97 C 0.253(3) 0.313(3) 0.087(3) 0.20(3) Uani 1 1 d DU . .
H97A H 0.2143 0.3309 0.0699 0.305 Uiso 1 1 calc R . .
H97B H 0.2714 0.2870 0.0622 0.305 Uiso 1 1 calc R . .
H97C H 0.2849 0.3416 0.0981 0.305 Uiso 1 1 calc R . .
O1W O 0.823(3) 0.223(3) 0.405(2) 0.27(3) Uani 1 1 d DU . .
O2W O 0.965(4) 0.144(3) 0.440(3) 0.32(4) Uani 1 1 d U . .
O3W O 0.108(3) 0.303(2) 0.122(2) 0.233 Uiso 1 1 d . . .
O4W O 0.387(3) 0.128(3) 0.604(3) 0.28(3) Uani 1 1 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
Nd1 O22 2.28(3) . ?
Nd1 O6 2.31(2) . ?
Nd1 O20 2.34(2) . ?
Nd1 O7 2.355(18) . ?
Nd1 O19 2.384(19) . ?
Nd1 O25 2.37(3) . ?
Nd1 O10 2.408(18) . ?
Nd1 O9 2.460(17) . ?
Nd1 C83 3.09(3) . ?
Nd1 Zn3 3.536(4) . ?
Nd2 O15 2.31(2) . ?
Nd2 O1 2.335(18) . ?
Nd2 O24 2.34(2) . ?
Nd2 O11 2.356(19) . ?
Nd2 O14 2.43(2) . ?
Nd2 O2 2.427(19) . ?
Nd2 O26 2.47(2) . ?
Nd2 O12 2.52(2) . ?
Nd2 Zn4 3.587(4) . ?
Zn1 O4 2.01(2) . ?
Zn1 O23 1.99(2) . ?
Zn1 O2 2.033(19) . ?
Zn1 N1 2.06(3) . ?
Zn1 N2 2.18(3) . ?
Zn2 O11 1.94(2) . ?
Zn2 O20 1.96(2) . ?
Zn2 O5 2.024(17) . ?
Zn2 O4 2.06(2) . ?
Zn3 O7 1.97(2) . ?
Zn3 N4 1.99(3) . ?
Zn3 O5 2.019(17) . ?
Zn3 O9 2.056(18) . ?
Zn3 N3 2.08(2) . ?
Zn4 O14 1.96(2) . ?
Zn4 O16 2.00(2) . ?
Zn4 O12 2.024(19) . ?
Zn4 N6 2.03(2) . ?
Zn4 N5 2.06(2) . ?
Zn5 O10 1.907(17) . ?
Zn5 O1 1.965(17) . ?
Zn5 O16 2.05(2) . ?
Zn5 O17 2.09(2) . ?
Zn6 O17 1.98(2) . ?
Zn6 O21 1.98(2) . ?
Zn6 N8 2.07(3) . ?
Zn6 O19 2.08(2) . ?
Zn6 N7 2.14(3) . ?
N1 C7 1.32(4) . ?
N1 C8 1.44(4) . ?
N2 C15 1.23(4) . ?
N2 C14 1.50(4) . ?
N3 C28 1.32(4) . ?
N3 C29 1.40(4) . ?
N4 C36 1.37(4) . ?
N4 C35 1.47(4) . ?
N5 C49 1.26(4) . ?
N5 C50 1.45(4) . ?
N6 C57 1.29(4) . ?
N6 C56 1.46(4) . ?
N7 C70 1.30(4) . ?
N7 C71 1.40(4) . ?
N8 C78 1.29(4) . ?
N8 C77 1.47(4) . ?
N9 C92 1.35(8) . ?
N9 C94 1.55(6) . ?
N9 C93 1.52(3) . ?
N10 C89 1.18(7) . ?
N10 C90 1.53(10) . ?
N10 C91 1.72(9) . ?
O1 C1 1.44(3) . ?
O2 C6 1.44(3) . ?
O3 C11 1.55(5) . ?
O3 C12 1.76(10) . ?
O4 C21 1.33(3) . ?
O5 C20 1.38(3) . ?
O6 C22 1.33(3) . ?
O7 C27 1.32(3) . ?
O8 C32 1.43(5) . ?
O8 C33 1.49(5) . ?
O9 C42 1.43(3) . ?
O10 C41 1.36(3) . ?
O11 C43 1.40(3) . ?
O12 C48 1.37(3) . ?
O13 C52 1.36(5) . ?
O13 C53 1.55(6) . ?
O14 C63 1.34(3) . ?
O15 C62 1.39(4) . ?
O16 C64 1.41(4) . ?
O17 C69 1.38(4) . ?
O18 C74 1.44(5) . ?
O18 C75 1.56(5) . ?
O19 C84 1.39(4) . ?
O20 C83 1.35(3) . ?
O21 C85 1.25(4) . ?
O22 C85 1.34(4) . ?
O23 C87 1.22(4) . ?
O24 C87 1.28(4) . ?
O25 C89 1.36(6) . ?
O26 C96 1.53(3) . ?
O26 H26A 0.8200 . ?
O27 C92 1.420(10) . ?
O28 C95 1.435(10) . ?
O28 H28A 0.8200 . ?
C1 C2 1.34(4) . ?
C1 C6 1.44(4) . ?
C2 C3 1.30(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.39(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.40(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.31(4) . ?
C5 C7 1.51(5) . ?
C7 H7A 0.9300 . ?
C8 C14 1.27(5) . ?
C8 C9 1.34(5) . ?
C9 C10 1.46(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.32(6) . ?
C10 H10A 0.9300 . ?
C11 C13 1.38(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.43(5) . ?
C13 H13A 0.9300 . ?
C15 C16 1.48(5) . ?
C15 H15A 0.9300 . ?
C16 C21 1.38(4) . ?
C16 C17 1.41(5) . ?
C17 C18 1.50(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.33(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.38(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.49(4) . ?
C22 C23 1.39(4) . ?
C22 C27 1.51(4) . ?
C23 C24 1.43(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.42(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.47(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.39(4) . ?
C26 C28 1.426(10) . ?
C28 H28B 0.9300 . ?
C29 C30 1.38(4) . ?
C29 C35 1.44(4) . ?
C30 C31 1.40(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.40(5) . ?
C31 H31A 0.9300 . ?
C32 C34 1.40(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.47(5) . ?
C34 H34A 0.9300 . ?
C36 C37 1.47(5) . ?
C36 H36A 0.9300 . ?
C37 C42 1.25(4) . ?
C37 C38 1.48(5) . ?
C38 C39 1.44(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.30(5) . ?
C39 H39A 0.9300 . ?
C40 C41 1.38(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.46(4) . ?
C43 C48 1.44(4) . ?
C43 C44 1.43(4) . ?
C44 C45 1.33(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.43(5) . ?
C45 H45A 0.9300 . ?
C46 C47 1.44(5) . ?
C46 H46A 0.9300 . ?
C47 C48 1.35(4) . ?
C47 C49 1.48(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.36(5) . ?
C50 C56 1.40(4) . ?
C51 C52 1.39(5) . ?
C51 H51A 0.9300 . ?
C52 C54 1.45(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.31(5) . ?
C54 H54A 0.9300 . ?
C55 C56 1.43(5) . ?
C55 H55A 0.9300 . ?
C57 C58 1.48(5) . ?
C57 H57A 0.9300 . ?
C58 C63 1.42(4) . ?
C58 C59 1.47(5) . ?
C59 C60 1.42(6) . ?
C59 H59A 0.9300 . ?
C60 C61 1.48(6) . ?
C60 H60A 0.9300 . ?
C61 C62 1.40(5) . ?
C61 H61A 0.9300 . ?
C62 C63 1.38(4) . ?
C64 C69 1.37(4) . ?
C64 C65 1.41(5) . ?
C65 C66 1.46(5) . ?
C65 H65A 0.9300 . ?
C66 C67 1.36(5) . ?
C66 H66A 0.9300 . ?
C67 C68 1.39(4) . ?
C67 H67A 0.9300 . ?
C68 C70 1.42(5) . ?
C68 C69 1.44(4) . ?
C70 H70A 0.9300 . ?
C71 C77 1.44(5) . ?
C71 C72 1.48(5) . ?
C72 C73 1.39(6) . ?
C72 H72A 0.9300 . ?
C73 C74 1.33(6) . ?
C73 H73A 0.9300 . ?
C74 C76 1.47(6) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.424(10) . ?
C76 H76A 0.9300 . ?
C78 C79 1.41(5) . ?
C78 H78A 0.9300 . ?
C79 C84 1.40(4) . ?
C79 C80 1.49(5) . ?
C80 C81 1.42(5) . ?
C80 H80A 0.9300 . ?
C81 C82 1.35(5) . ?
C81 H81A 0.9300 . ?
C82 C83 1.45(4) . ?
C82 H82A 0.9300 . ?
C83 C84 1.39(4) . ?
C85 C86 1.56(5) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.56(5) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9300 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 C97 1.55(3) . ?
C96 H96B 0.9700 . ?
C96 H96A 0.9700 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O22 Nd1 O6 85.2(9) . . ?
O22 Nd1 O20 143.3(8) . . ?
O6 Nd1 O20 99.3(7) . . ?
O22 Nd1 O7 135.1(8) . . ?
O6 Nd1 O7 67.2(7) . . ?
O20 Nd1 O7 78.2(6) . . ?
O22 Nd1 O19 77.8(8) . . ?
O6 Nd1 O19 87.8(7) . . ?
O20 Nd1 O19 66.1(6) . . ?
O7 Nd1 O19 132.4(7) . . ?
O22 Nd1 O25 72.3(9) . . ?
O6 Nd1 O25 89.6(8) . . ?
O20 Nd1 O25 143.6(8) . . ?
O7 Nd1 O25 72.8(8) . . ?
O19 Nd1 O25 150.0(8) . . ?
O22 Nd1 O10 80.4(8) . . ?
O6 Nd1 O10 162.9(7) . . ?
O20 Nd1 O10 87.1(6) . . ?
O7 Nd1 O10 129.8(7) . . ?
O19 Nd1 O10 80.2(7) . . ?
O25 Nd1 O10 94.7(7) . . ?
O22 Nd1 O9 130.1(8) . . ?
O6 Nd1 O9 133.4(7) . . ?
O20 Nd1 O9 71.0(7) . . ?
O7 Nd1 O9 66.2(6) . . ?
O19 Nd1 O9 124.4(6) . . ?
O25 Nd1 O9 77.3(7) . . ?
O10 Nd1 O9 63.6(6) . . ?
O22 Nd1 C83 125.0(9) . . ?
O6 Nd1 C83 82.1(8) . . ?
O20 Nd1 C83 24.0(7) . . ?
O7 Nd1 C83 86.9(7) . . ?
O19 Nd1 C83 48.6(7) . . ?
O25 Nd1 C83 159.7(8) . . ?
O10 Nd1 C83 98.6(7) . . ?
O9 Nd1 C83 95.0(7) . . ?
O22 Nd1 Zn3 143.8(7) . . ?
O6 Nd1 Zn3 98.9(5) . . ?
O20 Nd1 Zn3 71.9(5) . . ?
O7 Nd1 Zn3 31.7(5) . . ?
O19 Nd1 Zn3 138.0(4) . . ?
O25 Nd1 Zn3 71.8(6) . . ?
O10 Nd1 Zn3 98.2(5) . . ?
O9 Nd1 Zn3 34.6(4) . . ?
C83 Nd1 Zn3 91.1(6) . . ?
O15 Nd2 O1 97.5(7) . . ?
O15 Nd2 O24 81.8(8) . . ?
O1 Nd2 O24 142.3(8) . . ?
O15 Nd2 O11 163.1(7) . . ?
O1 Nd2 O11 90.1(7) . . ?
O24 Nd2 O11 83.0(8) . . ?
O15 Nd2 O14 67.6(8) . . ?
O1 Nd2 O14 82.6(7) . . ?
O24 Nd2 O14 129.7(9) . . ?
O11 Nd2 O14 128.6(7) . . ?
O15 Nd2 O2 88.1(7) . . ?
O1 Nd2 O2 67.0(7) . . ?
O24 Nd2 O2 75.3(8) . . ?
O11 Nd2 O2 80.9(7) . . ?
O14 Nd2 O2 138.4(8) . . ?
O15 Nd2 O26 96.6(8) . . ?
O1 Nd2 O26 147.4(7) . . ?
O24 Nd2 O26 69.0(8) . . ?
O11 Nd2 O26 84.7(8) . . ?
O14 Nd2 O26 75.9(8) . . ?
O2 Nd2 O26 142.8(7) . . ?
O15 Nd2 O12 131.3(7) . . ?
O1 Nd2 O12 72.3(6) . . ?
O24 Nd2 O12 134.8(8) . . ?
O11 Nd2 O12 65.4(6) . . ?
O14 Nd2 O12 64.0(7) . . ?
O2 Nd2 O12 126.3(7) . . ?
O26 Nd2 O12 76.4(7) . . ?
O15 Nd2 Zn4 98.1(5) . . ?
O1 Nd2 Zn4 72.5(5) . . ?
O24 Nd2 Zn4 145.2(6) . . ?
O11 Nd2 Zn4 98.6(5) . . ?
O14 Nd2 Zn4 31.0(5) . . ?
O2 Nd2 Zn4 139.5(5) . . ?
O26 Nd2 Zn4 76.6(6) . . ?
O12 Nd2 Zn4 33.2(4) . . ?
O4 Zn1 O23 114.5(9) . . ?
O4 Zn1 O2 95.0(8) . . ?
O23 Zn1 O2 104.4(9) . . ?
O4 Zn1 N1 140.0(10) . . ?
O23 Zn1 N1 102.1(11) . . ?
O2 Zn1 N1 90.7(10) . . ?
O4 Zn1 N2 84.6(9) . . ?
O23 Zn1 N2 94.2(10) . . ?
O2 Zn1 N2 159.6(10) . . ?
N1 Zn1 N2 77.0(11) . . ?
O11 Zn2 O20 128.2(8) . . ?
O11 Zn2 O5 113.4(8) . . ?
O20 Zn2 O5 110.5(8) . . ?
O11 Zn2 O4 101.7(8) . . ?
O20 Zn2 O4 109.2(8) . . ?
O5 Zn2 O4 83.7(8) . . ?
O7 Zn3 N4 138.3(10) . . ?
O7 Zn3 O5 108.4(8) . . ?
N4 Zn3 O5 112.6(9) . . ?
O7 Zn3 O9 81.7(7) . . ?
N4 Zn3 O9 90.2(9) . . ?
O5 Zn3 O9 90.2(7) . . ?
O7 Zn3 N3 89.7(8) . . ?
N4 Zn3 N3 79.8(10) . . ?
O5 Zn3 N3 116.0(8) . . ?
O9 Zn3 N3 153.8(9) . . ?
O7 Zn3 Nd1 38.9(5) . . ?
N4 Zn3 Nd1 120.8(8) . . ?
O5 Zn3 Nd1 102.9(5) . . ?
O9 Zn3 Nd1 42.7(5) . . ?
N3 Zn3 Nd1 124.3(7) . . ?
O14 Zn4 O16 111.6(10) . . ?
O14 Zn4 O12 82.3(9) . . ?
O16 Zn4 O12 89.5(8) . . ?
O14 Zn4 N6 86.3(10) . . ?
O16 Zn4 N6 118.3(9) . . ?
O12 Zn4 N6 152.2(9) . . ?
O14 Zn4 N5 135.2(10) . . ?
O16 Zn4 N5 112.3(9) . . ?
O12 Zn4 N5 89.7(9) . . ?
N6 Zn4 N5 80.7(9) . . ?
O14 Zn4 Nd2 39.7(7) . . ?
O16 Zn4 Nd2 100.3(6) . . ?
O12 Zn4 Nd2 43.0(6) . . ?
N6 Zn4 Nd2 123.5(7) . . ?
N5 Zn4 Nd2 122.2(7) . . ?
O10 Zn5 O1 129.2(8) . . ?
O10 Zn5 O16 116.6(8) . . ?
O1 Zn5 O16 108.7(9) . . ?
O10 Zn5 O17 100.1(8) . . ?
O1 Zn5 O17 106.4(8) . . ?
O16 Zn5 O17 84.1(8) . . ?
O17 Zn6 O21 103.6(9) . . ?
O17 Zn6 N8 143.0(9) . . ?
O21 Zn6 N8 110.3(10) . . ?
O17 Zn6 O19 96.7(8) . . ?
O21 Zn6 O19 106.7(8) . . ?
N8 Zn6 O19 87.6(9) . . ?
O17 Zn6 N7 85.8(10) . . ?
O21 Zn6 N7 94.4(10) . . ?
N8 Zn6 N7 77.4(10) . . ?
O19 Zn6 N7 157.4(9) . . ?
C7 N1 C8 121(3) . . ?
C7 N1 Zn1 126(2) . . ?
C8 N1 Zn1 113(2) . . ?
C15 N2 C14 126(3) . . ?
C15 N2 Zn1 129(2) . . ?
C14 N2 Zn1 106(2) . . ?
C28 N3 C29 123(3) . . ?
C28 N3 Zn3 126(2) . . ?
C29 N3 Zn3 110.2(19) . . ?
C36 N4 C35 119(3) . . ?
C36 N4 Zn3 128(2) . . ?
C35 N4 Zn3 112.1(19) . . ?
C49 N5 C50 123(3) . . ?
C49 N5 Zn4 125(2) . . ?
C50 N5 Zn4 111.5(18) . . ?
C57 N6 C56 120(3) . . ?
C57 N6 Zn4 130(2) . . ?
C56 N6 Zn4 110(2) . . ?
C70 N7 C71 123(3) . . ?
C70 N7 Zn6 127(2) . . ?
C71 N7 Zn6 110(2) . . ?
C78 N8 C77 120(3) . . ?
C78 N8 Zn6 126(2) . . ?
C77 N8 Zn6 113.9(19) . . ?
C92 N9 C94 113(5) . . ?
C92 N9 C93 135(5) . . ?
C94 N9 C93 111(5) . . ?
C89 N10 C90 126(8) . . ?
C89 N10 C91 113(7) . . ?
C90 N10 C91 116(7) . . ?
C1 O1 Zn5 127.7(16) . . ?
C1 O1 Nd2 113.0(14) . . ?
Zn5 O1 Nd2 119.3(9) . . ?
C6 O2 Zn1 122.9(17) . . ?
C6 O2 Nd2 111.2(16) . . ?
Zn1 O2 Nd2 124.6(9) . . ?
C11 O3 C12 110(5) . . ?
C21 O4 Zn1 131.3(17) . . ?
C21 O4 Zn2 110.0(16) . . ?
Zn1 O4 Zn2 118.5(10) . . ?
C20 O5 Zn2 109.5(15) . . ?
C20 O5 Zn3 128.4(17) . . ?
Zn2 O5 Zn3 105.2(8) . . ?
C22 O6 Nd1 119.9(19) . . ?
C27 O7 Zn3 127.6(17) . . ?
C27 O7 Nd1 119.5(17) . . ?
Zn3 O7 Nd1 109.4(8) . . ?
C32 O8 C33 123(4) . . ?
C42 O9 Zn3 123.3(15) . . ?
C42 O9 Nd1 109.1(15) . . ?
Zn3 O9 Nd1 102.7(7) . . ?
C41 O10 Zn5 123.2(18) . . ?
C41 O10 Nd1 108.4(16) . . ?
Zn5 O10 Nd1 124.5(8) . . ?
C43 O11 Zn2 117.4(17) . . ?
C43 O11 Nd2 113.5(16) . . ?
Zn2 O11 Nd2 121.9(10) . . ?
C48 O12 Zn4 127.3(17) . . ?
C48 O12 Nd2 111.2(15) . . ?
Zn4 O12 Nd2 103.7(8) . . ?
C52 O13 C53 122(4) . . ?
C63 O14 Zn4 135.2(19) . . ?
C63 O14 Nd2 115.3(17) . . ?
Zn4 O14 Nd2 109.4(10) . . ?
C62 O15 Nd2 120.9(18) . . ?
C64 O16 Zn4 132(2) . . ?
C64 O16 Zn5 106.8(19) . . ?
Zn4 O16 Zn5 105.9(10) . . ?
C69 O17 Zn6 133.9(19) . . ?
C69 O17 Zn5 105.6(18) . . ?
Zn6 O17 Zn5 119.7(10) . . ?
C74 O18 C75 106(4) . . ?
C84 O19 Zn6 124.0(18) . . ?
C84 O19 Nd1 110.7(18) . . ?
Zn6 O19 Nd1 124.8(8) . . ?
C83 O20 Zn2 126.9(19) . . ?
C83 O20 Nd1 111.0(18) . . ?
Zn2 O20 Nd1 122.2(9) . . ?
C85 O21 Zn6 123(2) . . ?
C85 O22 Nd1 153(2) . . ?
C87 O23 Zn1 121(2) . . ?
C87 O24 Nd2 151(3) . . ?
C89 O25 Nd1 148(3) . . ?
C96 O26 Nd2 146(4) . . ?
C96 O26 H26A 109.5 . . ?
Nd2 O26 H26A 90.0 . . ?
C95 O28 H28A 109.5 . . ?
C2 C1 O1 125(3) . . ?
C2 C1 C6 121(3) . . ?
O1 C1 C6 114(2) . . ?
C1 C2 C3 119(3) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 122(4) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 C5 120(4) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 118(3) . . ?
C6 C5 C7 127(3) . . ?
C4 C5 C7 115(3) . . ?
C5 C6 O2 125(3) . . ?
C5 C6 C1 120(3) . . ?
O2 C6 C1 114(3) . . ?
N1 C7 C5 124(3) . . ?
N1 C7 H7A 118.0 . . ?
C5 C7 H7A 118.0 . . ?
C14 C8 C9 116(4) . . ?
C14 C8 N1 117(3) . . ?
C9 C8 N1 127(4) . . ?
C8 C9 C10 132(5) . . ?
C8 C9 H9A 114.2 . . ?
C10 C9 H9A 114.2 . . ?
C11 C10 C9 104(5) . . ?
C11 C10 H10A 127.9 . . ?
C9 C10 H10A 127.9 . . ?
C10 C11 C13 131(5) . . ?
C10 C11 O3 121(5) . . ?
C13 C11 O3 108(4) . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C14 115(4) . . ?
C11 C13 H13A 122.6 . . ?
C14 C13 H13A 122.6 . . ?
C8 C14 C13 122(4) . . ?
C8 C14 N2 119(3) . . ?
C13 C14 N2 119(3) . . ?
N2 C15 C16 126(3) . . ?
N2 C15 H15A 117.2 . . ?
C16 C15 H15A 117.2 . . ?
C21 C16 C17 122(3) . . ?
C21 C16 C15 123(3) . . ?
C17 C16 C15 116(3) . . ?
C18 C17 C16 119(4) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C19 C18 C17 119(4) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C20 122(3) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
C19 C20 O5 121(3) . . ?
C19 C20 C21 122(3) . . ?
O5 C20 C21 117(2) . . ?
O4 C21 C16 126(3) . . ?
O4 C21 C20 118(2) . . ?
C16 C21 C20 115(3) . . ?
O6 C22 C23 129(3) . . ?
O6 C22 C27 114(3) . . ?
C23 C22 C27 117(3) . . ?
C22 C23 C24 125(4) . . ?
C22 C23 H23A 117.4 . . ?
C24 C23 H23A 117.4 . . ?
C25 C24 C23 119(4) . . ?
C25 C24 H24A 120.7 . . ?
C23 C24 H24A 120.7 . . ?
C24 C25 C26 118(3) . . ?
C24 C25 H25A 120.8 . . ?
C26 C25 H25A 120.8 . . ?
C27 C26 C28 122(3) . . ?
C27 C26 C25 123(3) . . ?
C28 C26 C25 114(3) . . ?
O7 C27 C26 128(3) . . ?
O7 C27 C22 114(2) . . ?
C26 C27 C22 118(3) . . ?
N3 C28 C26 125(3) . . ?
N3 C28 H28B 117.3 . . ?
C26 C28 H28B 117.3 . . ?
C30 C29 N3 127(3) . . ?
C30 C29 C35 119(3) . . ?
N3 C29 C35 114(3) . . ?
C29 C30 C31 119(3) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
C32 C31 C30 121(4) . . ?
C32 C31 H31A 119.4 . . ?
C30 C31 H31A 119.4 . . ?
C34 C32 C31 124(4) . . ?
C34 C32 O8 119(4) . . ?
C31 C32 O8 117(4) . . ?
O8 C33 H33A 109.5 . . ?
O8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 114(3) . . ?
C32 C34 H34A 123.1 . . ?
C35 C34 H34A 123.1 . . ?
C34 C35 C29 122(3) . . ?
C34 C35 N4 123(3) . . ?
C29 C35 N4 114(3) . . ?
N4 C36 C37 122(3) . . ?
N4 C36 H36A 119.2 . . ?
C37 C36 H36A 119.2 . . ?
C42 C37 C36 129(3) . . ?
C42 C37 C38 120(3) . . ?
C36 C37 C38 111(3) . . ?
C39 C38 C37 115(3) . . ?
C39 C38 H38A 122.6 . . ?
C37 C38 H38A 122.6 . . ?
C40 C39 C38 122(4) . . ?
C40 C39 H39A 118.8 . . ?
C38 C39 H39A 118.8 . . ?
C39 C40 C41 123(3) . . ?
C39 C40 H40A 118.4 . . ?
C41 C40 H40A 118.4 . . ?
O10 C41 C40 127(3) . . ?
O10 C41 C42 118(3) . . ?
C40 C41 C42 114(3) . . ?
C37 C42 O9 126(3) . . ?
C37 C42 C41 125(3) . . ?
O9 C42 C41 109(2) . . ?
O11 C43 C48 118(2) . . ?
O11 C43 C44 124(3) . . ?
C48 C43 C44 117(3) . . ?
C45 C44 C43 118(3) . . ?
C45 C44 H44A 120.8 . . ?
C43 C44 H44A 120.8 . . ?
C44 C45 C46 126(4) . . ?
C44 C45 H45A 116.9 . . ?
C46 C45 H45A 116.9 . . ?
C47 C46 C45 114(3) . . ?
C47 C46 H46A 122.9 . . ?
C45 C46 H46A 122.9 . . ?
C48 C47 C46 121(3) . . ?
C48 C47 C49 123(3) . . ?
C46 C47 C49 116(3) . . ?
O12 C48 C47 125(2) . . ?
O12 C48 C43 113(2) . . ?
C47 C48 C43 121(3) . . ?
N5 C49 C47 129(3) . . ?
N5 C49 H49A 115.7 . . ?
C47 C49 H49A 115.7 . . ?
C51 C50 C56 121(3) . . ?
C51 C50 N5 125(3) . . ?
C56 C50 N5 115(3) . . ?
C50 C51 C52 120(4) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
O13 C52 C51 126(4) . . ?
O13 C52 C54 114(4) . . ?
C51 C52 C54 120(4) . . ?
O13 C53 H53A 109.5 . . ?
O13 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O13 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C52 118(4) . . ?
C55 C54 H54A 121.1 . . ?
C52 C54 H54A 121.1 . . ?
C54 C55 C56 123(4) . . ?
C54 C55 H55A 118.5 . . ?
C56 C55 H55A 118.5 . . ?
C55 C56 C50 118(3) . . ?
C55 C56 N6 126(3) . . ?
C50 C56 N6 116(3) . . ?
N6 C57 C58 121(3) . . ?
N6 C57 H57A 119.3 . . ?
C58 C57 H57A 119.3 . . ?
C63 C58 C59 116(3) . . ?
C63 C58 C57 127(3) . . ?
C59 C58 C57 116(3) . . ?
C60 C59 C58 124(4) . . ?
C60 C59 H59A 117.9 . . ?
C58 C59 H59A 117.9 . . ?
C59 C60 C61 114(5) . . ?
C59 C60 H60A 122.8 . . ?
C61 C60 H60A 122.8 . . ?
C62 C61 C60 122(4) . . ?
C62 C61 H61A 119.1 . . ?
C60 C61 H61A 119.1 . . ?
O15 C62 C63 114(3) . . ?
O15 C62 C61 125(3) . . ?
C63 C62 C61 121(3) . . ?
O14 C63 C62 121(2) . . ?
O14 C63 C58 116(2) . . ?
C62 C63 C58 123(3) . . ?
C69 C64 O16 119(3) . . ?
C69 C64 C65 123(3) . . ?
O16 C64 C65 117(3) . . ?
C64 C65 C66 117(4) . . ?
C64 C65 H65A 121.3 . . ?
C66 C65 H65A 121.3 . . ?
C67 C66 C65 118(4) . . ?
C67 C66 H66A 120.8 . . ?
C65 C66 H66A 120.8 . . ?
C66 C67 C68 124(4) . . ?
C66 C67 H67A 118.0 . . ?
C68 C67 H67A 118.0 . . ?
C67 C68 C70 117(3) . . ?
C67 C68 C69 118(3) . . ?
C70 C68 C69 124(3) . . ?
C64 C69 O17 121(3) . . ?
C64 C69 C68 119(3) . . ?
O17 C69 C68 120(3) . . ?
N7 C70 C68 127(3) . . ?
N7 C70 H70A 116.7 . . ?
C68 C70 H70A 116.7 . . ?
N7 C71 C77 119(3) . . ?
N7 C71 C72 127(3) . . ?
C77 C71 C72 114(3) . . ?
C73 C72 C71 123(4) . . ?
C73 C72 H72A 118.5 . . ?
C71 C72 H72A 118.5 . . ?
C74 C73 C72 119(5) . . ?
C74 C73 H73A 120.3 . . ?
C72 C73 H73A 120.3 . . ?
C73 C74 O18 127(4) . . ?
C73 C74 C76 124(4) . . ?
O18 C74 C76 110(4) . . ?
O18 C75 H75A 109.5 . . ?
O18 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O18 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C74 116(4) . . ?
C77 C76 H76A 122.2 . . ?
C74 C76 H76A 122.2 . . ?
C76 C77 C71 123(4) . . ?
C76 C77 N8 126(3) . . ?
C71 C77 N8 111(3) . . ?
N8 C78 C79 128(4) . . ?
N8 C78 H78A 116.0 . . ?
C79 C78 H78A 116.0 . . ?
C78 C79 C84 125(3) . . ?
C78 C79 C80 118(3) . . ?
C84 C79 C80 116(3) . . ?
C81 C80 C79 120(3) . . ?
C81 C80 H80A 120.2 . . ?
C79 C80 H80A 120.2 . . ?
C82 C81 C80 120(4) . . ?
C82 C81 H81A 119.9 . . ?
C80 C81 H81A 119.9 . . ?
C81 C82 C83 122(3) . . ?
C81 C82 H82A 118.9 . . ?
C83 C82 H82A 118.9 . . ?
O20 C83 C84 117(3) . . ?
O20 C83 C82 125(3) . . ?
C84 C83 C82 117(3) . . ?
O20 C83 Nd1 45.0(13) . . ?
C84 C83 Nd1 80.0(19) . . ?
C82 C83 Nd1 145(2) . . ?
O19 C84 C83 114(3) . . ?
O19 C84 C79 121(3) . . ?
C83 C84 C79 124(3) . . ?
O21 C85 O22 127(3) . . ?
O21 C85 C86 122(3) . . ?
O22 C85 C86 110(3) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O23 C87 O24 128(4) . . ?
O23 C87 C88 121(3) . . ?
O24 C87 C88 111(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N10 C89 O25 113(7) . . ?
N10 C89 H89A 123.4 . . ?
O25 C89 H89A 123.4 . . ?
N10 C90 H90A 109.5 . . ?
N10 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N10 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N10 C91 H91A 109.5 . . ?
N10 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N10 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N9 C92 O27 97(6) . . ?
N9 C92 H92A 131.5 . . ?
O27 C92 H92A 131.5 . . ?
N9 C93 H93A 109.5 . . ?
N9 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N9 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N9 C94 H94A 109.5 . . ?
N9 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N9 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O28 C95 H95A 109.5 . . ?
O28 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
O28 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O26 C96 C97 118(5) . . ?
O26 C96 H96B 107.9 . . ?
C97 C96 H96B 107.9 . . ?
O26 C96 H96A 107.9 . . ?
C97 C96 H96A 107.9 . . ?
H96B C96 H96A 107.2 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         3.127
_refine_diff_density_min         -2.951
_refine_diff_density_rms         0.279
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
