# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_cluster-1
_database_code_depnum_ccdc_archive 'CCDC 1551284'
_audit_update_record             
;
2017-05-20 deposited with the CCDC.
2017-11-20 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            'C87 H124 Br4 N8 O75.50 Sm8 Zn6'
_chemical_formula_weight         4404.60

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4478(11)
_cell_length_b                   14.9363(12)
_cell_length_c                   20.1881(15)
_cell_angle_alpha                69.7890(10)
_cell_angle_beta                 76.1150(10)
_cell_angle_gamma                89.1930(10)
_cell_volume                     3957.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    3765
_cell_measurement_theta_min      1.3279
_cell_measurement_theta_max      27.8116

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2122
_exptl_absorpt_coefficient_mu    4.903
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7650
_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            28092
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13722
_reflns_number_gt                10256
_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.

 Hydrogen atoms in uncoordinated water (H2O) molecules are not added in 
 the structure. 

;

_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)+(0.1469P)²+5.6117P] 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         13722
_refine_ls_number_parameters     883
_refine_ls_number_restraints     600
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.2141
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.021
_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
Sm1 Sm -0.00092(4) -0.10091(4) 0.95575(3) 0.02747(17) Uani 1 1 d U . .
Sm2 Sm 0.05566(4) -0.05200(4) 0.73071(3) 0.03107(17) Uani 1 1 d U . .
Sm3 Sm -0.24231(4) -0.01848(4) 1.03786(3) 0.03346(18) Uani 1 1 d U . .
Sm4 Sm -0.12521(4) 0.21886(4) 0.85401(3) 0.03390(18) Uani 1 1 d U . .
Zn1 Zn -0.38821(10) -0.07822(14) 1.23155(8) 0.0594(5) Uani 1 1 d U . .
Zn2 Zn 0.33581(15) 0.0196(3) 0.64413(11) 0.1212(12) Uani 1 1 d U . .
Zn3 Zn -0.11735(9) 0.13586(9) 0.69904(6) 0.0303(3) Uani 1 1 d U . .
Br1 Br -0.19243(17) 0.65146(12) 0.53370(10) 0.0900(6) Uani 1 1 d U . .
Br2 Br -0.37465(14) -0.32709(14) 0.76046(17) 0.1109(8) Uani 1 1 d U . .
N1 N -0.0665(7) 0.2226(7) 0.5900(5) 0.036(2) Uani 1 1 d U . .
N2 N -0.2612(6) 0.1167(6) 0.7023(5) 0.0308(19) Uani 1 1 d U . .
N3 N 0.1946(8) -0.0029(8) 0.7971(6) 0.048(3) Uani 1 1 d U . .
N4 N -0.1073(6) 0.0242(8) 0.8543(5) 0.040(2) Uani 1 1 d U . .
O34 O -0.1816(7) 0.2051(7) 0.4966(5) 0.064(3) Uani 1 1 d DU . .
O35 O -0.3774(7) 0.1837(7) 0.5980(5) 0.062(3) Uani 1 1 d DU . .
O1 O -0.1682(7) 0.3933(6) 0.7824(4) 0.049(2) Uani 1 1 d U . .
O2 O -0.1138(5) 0.2633(5) 0.7239(4) 0.0350(17) Uani 1 1 d U . .
O3 O -0.0916(5) 0.0035(5) 0.6901(4) 0.0300(16) Uani 1 1 d U . .
O4 O -0.0305(5) -0.1547(5) 0.6768(4) 0.0341(17) Uani 1 1 d U . .
O5 O 0.0135(6) -0.2446(6) 0.9288(4) 0.0423(19) Uani 1 1 d U . .
O6 O 0.0027(6) -0.2147(6) 0.8149(4) 0.0440(19) Uani 1 1 d U . .
O7 O 0.2853(9) 0.0693(12) 0.5610(7) 0.099(4) Uani 1 1 d U . .
O8 O 0.1344(6) 0.0142(7) 0.6015(4) 0.051(2) Uani 1 1 d U . .
O9 O -0.2765(5) 0.1098(6) 0.9387(4) 0.0387(18) Uani 1 1 d U . .
O10 O -0.2981(6) 0.2285(6) 0.8448(5) 0.048(2) Uani 1 1 d U . .
O11 O 0.0376(5) 0.1191(5) 0.7086(4) 0.0307(16) Uani 1 1 d U . .
O12 O 0.0390(6) 0.1820(6) 0.7929(4) 0.0417(19) Uani 1 1 d U . .
O13 O -0.1491(5) 0.0858(5) 0.8124(4) 0.0301(16) Uani 1 1 d U . .
O14 O -0.0704(5) -0.0487(5) 0.8431(3) 0.0256(14) Uani 1 1 d U . .
O15 O -0.1028(5) 0.0369(5) 0.9148(3) 0.0299(16) Uani 1 1 d U . .
O16 O -0.0056(6) 0.3545(6) 0.8329(5) 0.047(2) Uani 1 1 d U . .
O17 O -0.1948(6) 0.2789(6) 0.9548(4) 0.0431(19) Uani 1 1 d U . .
O18 O -0.2570(5) -0.0220(6) 1.1724(4) 0.0410(19) Uani 1 1 d U . .
O19 O -0.0044(5) -0.2241(5) 1.0753(4) 0.0328(16) Uani 1 1 d U . .
O20 O 0.0821(5) 0.0424(5) 0.9450(4) 0.0291(15) Uani 1 1 d U . .
O21 O 0.1635(5) -0.1379(5) 0.9759(4) 0.0292(15) Uani 1 1 d U . .
O22 O 0.1800(7) -0.1601(7) 0.7105(6) 0.065(3) Uani 1 1 d DU . .
O23 O 0.3345(8) -0.1389(15) 0.6973(14) 0.185(9) Uani 1 1 d DU . .
O24 O 0.4662(12) -0.0240(13) 0.5739(9) 0.129(5) Uani 1 1 d U . .
H24F H 0.5154 -0.0068 0.5811 0.154 Uiso 1 1 calc R . .
O25 O -0.3912(7) 0.0352(8) 1.0850(5) 0.063(3) Uani 1 1 d U . .
O26 O -0.4675(7) 0.0251(8) 1.1959(5) 0.065(3) Uani 1 1 d U . .
O27 O 0.1164(5) -0.0458(6) 0.8345(4) 0.0348(17) Uani 1 1 d U . .
O28 O 0.2148(6) 0.0171(6) 0.7286(4) 0.0420(19) Uani 1 1 d U . .
O29 O -0.3039(6) -0.0985(7) 0.9657(5) 0.051(2) Uani 1 1 d U . .
O30 O -0.1723(5) -0.1548(5) 0.9931(4) 0.0321(16) Uani 1 1 d U . .
O31 O 0.4124(8) 0.1042(11) 0.6654(6) 0.093(4) Uani 1 1 d U . .
H31F H 0.4419 0.1472 0.6257 0.140 Uiso 1 1 d R . .
O32 O -0.3176(8) -0.1715(7) 1.1266(6) 0.069(3) Uani 1 1 d U . .
O33 O -0.4261(9) -0.1993(9) 1.2275(7) 0.085(3) Uani 1 1 d U . .
C1 C -0.1948(14) 0.4648(13) 0.8145(10) 0.084(5) Uani 1 1 d U . .
H1A H -0.1576 0.5238 0.7845 0.126 Uiso 1 1 calc R . .
H1B H -0.1832 0.4442 0.8622 0.126 Uiso 1 1 calc R . .
H1C H -0.2615 0.4742 0.8183 0.126 Uiso 1 1 calc R . .
C2 C -0.1594(9) 0.4202(9) 0.7089(6) 0.044(3) Uani 1 1 d U . .
C3 C -0.1778(10) 0.5084(9) 0.6672(7) 0.052(3) Uani 1 1 d U . .
H3A H -0.2025 0.5526 0.6886 0.062 Uiso 1 1 calc R . .
C4 C -0.1586(10) 0.5323(9) 0.5904(7) 0.052(3) Uani 1 1 d U . .
C5 C -0.1235(10) 0.4678(9) 0.5599(7) 0.050(3) Uani 1 1 d U . .
H5A H -0.1095 0.4845 0.5095 0.060 Uiso 1 1 calc R . .
C6 C -0.1078(9) 0.3752(8) 0.6034(6) 0.041(3) Uani 1 1 d U . .
C7 C -0.1270(8) 0.3487(7) 0.6795(6) 0.031(2) Uani 1 1 d U . .
C8 C -0.0708(8) 0.3102(9) 0.5643(6) 0.041(3) Uani 1 1 d U . .
H8A H -0.0478 0.3384 0.5141 0.050 Uiso 1 1 calc R . .
C9 C -0.0355(9) 0.1750(9) 0.5375(6) 0.046(3) Uani 1 1 d U . .
H9A H 0.0088 0.1281 0.5542 0.056 Uiso 1 1 calc R . .
H9B H -0.0017 0.2218 0.4911 0.056 Uiso 1 1 calc R . .
C10 C -0.1180(9) 0.1255(9) 0.5264(7) 0.056(3) Uani 1 1 d DU . .
H10A H -0.1533 0.0787 0.5722 0.067 Uiso 1 1 calc R . .
H10B H -0.0951 0.0933 0.4920 0.067 Uiso 1 1 calc R . .
C12 C -0.2718(8) 0.1523(12) 0.4948(11) 0.086(5) Uani 1 1 d DU . .
H12A H -0.2664 0.1498 0.4467 0.104 Uiso 1 1 calc R . .
H12B H -0.2812 0.0875 0.5299 0.104 Uiso 1 1 calc R . .
C13 C -0.3549(11) 0.2118(12) 0.5147(5) 0.075(5) Uani 1 1 d DU . .
H13A H -0.3362 0.2797 0.4908 0.090 Uiso 1 1 calc R . .
H13B H -0.4103 0.1971 0.5001 0.090 Uiso 1 1 calc R . .
C15 C -0.3274(9) 0.2536(8) 0.6218(7) 0.055(3) Uani 1 1 d DU . .
H15A H -0.2630 0.2741 0.5912 0.065 Uiso 1 1 calc R . .
H15B H -0.3632 0.3095 0.6200 0.065 Uiso 1 1 calc R . .
C16 C -0.3261(9) 0.1944(9) 0.6992(7) 0.046(3) Uani 1 1 d U . .
H16A H -0.3060 0.2355 0.7221 0.055 Uiso 1 1 calc R . .
H16B H -0.3903 0.1670 0.7264 0.055 Uiso 1 1 calc R . .
C17 C -0.3028(8) 0.0331(8) 0.7154(6) 0.036(2) Uani 1 1 d U . .
H17A H -0.3692 0.0297 0.7254 0.043 Uiso 1 1 calc R . .
C18 C -0.2584(8) -0.0557(9) 0.7164(6) 0.039(3) Uani 1 1 d U . .
C19 C -0.3205(9) -0.1327(9) 0.7314(7) 0.050(3) Uani 1 1 d U . .
H19B H -0.3860 -0.1261 0.7403 0.060 Uiso 1 1 calc R . .
C20 C -0.2871(10) -0.2174(10) 0.7331(7) 0.054(3) Uani 1 1 d U . .
C21 C -0.1936(9) -0.2302(9) 0.7141(7) 0.046(3) Uani 1 1 d U . .
H21B H -0.1732 -0.2886 0.7119 0.055 Uiso 1 1 calc R . .
C22 C -0.1282(8) -0.1534(8) 0.6978(6) 0.035(2) Uani 1 1 d U . .
C23 C -0.1568(7) -0.0631(8) 0.7013(5) 0.029(2) Uani 1 1 d U . .
C24 C 0.0083(9) -0.2433(9) 0.6702(7) 0.047(3) Uani 1 1 d U . .
H24B H -0.0141 -0.2579 0.6337 0.071 Uiso 1 1 calc R . .
H24C H -0.0125 -0.2948 0.7161 0.071 Uiso 1 1 calc R . .
H24D H 0.0769 -0.2353 0.6563 0.071 Uiso 1 1 calc R . .
C25 C 0.1204(12) 0.3557(12) 0.8938(9) 0.072(4) Uani 1 1 d U . .
H25A H 0.0998 0.3812 0.9321 0.109 Uiso 1 1 calc R . .
H25B H 0.1507 0.4065 0.8493 0.109 Uiso 1 1 calc R . .
H25C H 0.1650 0.3085 0.9066 0.109 Uiso 1 1 calc R . .
C26 C 0.0353(8) 0.3103(8) 0.8833(6) 0.039(3) Uani 1 1 d U . .
C27 C -0.4234(11) 0.1075(12) 0.9098(9) 0.072(4) Uani 1 1 d U . .
H27A H -0.4696 0.1320 0.9408 0.108 Uiso 1 1 calc R . .
H27B H -0.4236 0.0395 0.9327 0.108 Uiso 1 1 calc R . .
H27C H -0.4396 0.1217 0.8640 0.108 Uiso 1 1 calc R . .
C28 C -0.3274(9) 0.1525(10) 0.8973(7) 0.045(3) Uani 1 1 d U . .
C29 C 0.1555(12) 0.2425(12) 0.6810(9) 0.075(5) Uani 1 1 d U . .
H29A H 0.1761 0.2815 0.7046 0.113 Uiso 1 1 calc R . .
H29B H 0.1362 0.2827 0.6387 0.113 Uiso 1 1 calc R . .
H29C H 0.2071 0.2067 0.6665 0.113 Uiso 1 1 calc R . .
C30 C 0.0722(8) 0.1746(8) 0.7329(6) 0.035(2) Uani 1 1 d U . .
C31 C -0.2474(12) -0.2310(11) 0.9300(8) 0.062(4) Uani 1 1 d U . .
H31A H -0.1885 -0.2250 0.8940 0.074 Uiso 1 1 calc R . .
H31B H -0.2996 -0.2202 0.9070 0.093 Uiso 1 1 calc R . .
H31C H -0.2565 -0.2942 0.9661 0.093 Uiso 1 1 calc R . .
C32 C -0.2440(8) -0.1594(8) 0.9654(6) 0.038(3) Uani 1 1 d U . .
C33 C 0.1968(11) 0.1011(11) 0.4738(7) 0.060(4) Uani 1 1 d U . .
H33A H 0.1329 0.0874 0.4720 0.090 Uiso 1 1 calc R . .
H33B H 0.2412 0.0741 0.4436 0.090 Uiso 1 1 calc R . .
H33C H 0.2108 0.1691 0.4564 0.090 Uiso 1 1 calc R . .
C34 C 0.2056(10) 0.0576(10) 0.5523(7) 0.049(3) Uani 1 1 d U . .
C35 C -0.0159(14) -0.3760(12) 0.8938(9) 0.080(5) Uani 1 1 d U . .
H35A H -0.0162 -0.4103 0.9438 0.120 Uiso 1 1 calc R . .
H35B H 0.0349 -0.3956 0.8626 0.120 Uiso 1 1 calc R . .
H35C H -0.0760 -0.3896 0.8855 0.120 Uiso 1 1 calc R . .
C36 C -0.0011(9) -0.2716(8) 0.8777(6) 0.039(3) Uani 1 1 d U . .
C37 C -0.410(2) -0.315(2) 1.1661(17) 0.142(10) Uani 1 1 d U . .
H37A H -0.3674 -0.3218 1.1240 0.214 Uiso 1 1 calc R . .
H37B H -0.4744 -0.3132 1.1603 0.214 Uiso 1 1 calc R . .
H37C H -0.4071 -0.3683 1.2088 0.214 Uiso 1 1 calc R . .
C38 C -0.3817(13) -0.2226(12) 1.1745(9) 0.073(4) Uani 1 1 d U . .
C39 C -0.5038(13) 0.1455(14) 1.0954(11) 0.084(5) Uani 1 1 d U . .
H39A H -0.4818 0.1670 1.0433 0.126 Uiso 1 1 calc R . .
H39B H -0.4940 0.1968 1.1119 0.126 Uiso 1 1 calc R . .
H39C H -0.5707 0.1253 1.1098 0.126 Uiso 1 1 calc R . .
C40 C -0.4502(9) 0.0649(10) 1.1279(7) 0.048(3) Uani 1 1 d U . .
C41 C -0.2454(10) 0.2421(10) 1.0826(7) 0.049(3) Uani 1 1 d U . .
H41A H -0.2421 0.1890 1.1254 0.073 Uiso 1 1 calc R . .
H41B H -0.3111 0.2535 1.0833 0.073 Uiso 1 1 calc R . .
H41C H -0.2127 0.2980 1.0819 0.073 Uiso 1 1 calc R . .
C42 C -0.1987(7) 0.2197(8) 1.0158(6) 0.032(2) Uani 1 1 d U . .
C43 C 0.2513(18) -0.1960(9) 0.7210(14) 0.119(8) Uani 1 1 d DU . .
C44 C 0.2658(18) -0.3047(10) 0.745(2) 0.180(19) Uani 1 1 d DU . .
H44A H 0.2049 -0.3402 0.7605 0.270 Uiso 1 1 calc R . .
H44B H 0.2958 -0.3223 0.7851 0.270 Uiso 1 1 calc R . .
H44C H 0.3057 -0.3187 0.7052 0.270 Uiso 1 1 calc R . .
O1W O 0.0616(10) 0.5320(9) 0.7281(8) 0.099(4) Uani 1 1 d DU . .
H1W1 H 0.0901 0.5073 0.7597 0.149 Uiso 1 1 calc R . .
C1W C 0.111(2) 0.519(2) 0.6609(12) 0.160(12) Uani 1 1 d DU . .
H1W4 H 0.0985 0.5693 0.6201 0.240 Uiso 1 1 calc R . .
H1W5 H 0.0895 0.4583 0.6611 0.240 Uiso 1 1 calc R . .
H1W6 H 0.1789 0.5200 0.6571 0.240 Uiso 1 1 calc R . .
C2W C -0.587(7) 0.587(11) 0.590(8) 0.19(6) Uani 0.25 1 d PDU . .
H2W1 H -0.6053 0.5432 0.6400 0.278 Uiso 0.25 1 d PR . .
H2W2 H -0.6328 0.5788 0.5650 0.278 Uiso 0.25 1 d PR . .
H2W3 H -0.5851 0.6512 0.5898 0.278 Uiso 0.25 1 d PR . .
O2W O -0.486(7) 0.583(8) 0.558(6) 0.21(4) Uani 0.25 1 d PDU . .
H2W6 H -0.5008 0.5763 0.5234 0.254 Uiso 0.25 1 d PR . .
O3W O 0.525(2) -0.151(2) 0.6058(16) 0.225(12) Uani 1 1 d U . .
O6W O -0.451(10) -0.522(13) 1.011(9) 0.31(8) Uani 0.25 1 d PDU . .
H6W1 H -0.4457 -0.4723 0.9651 0.472 Uiso 0.25 1 d PR . .
O5W O -0.594(13) 0.464(14) 0.568(10) 0.35(8) Uani 0.25 1 d PU . .
C6W C -0.507(12) -0.507(11) 1.076(8) 0.20(6) Uani 0.25 1 d PDU . .
H6W4 H -0.5622 -0.4723 1.0682 0.303 Uiso 0.25 1 d PR . .
H6W5 H -0.4575 -0.4654 1.0757 0.303 Uiso 0.25 1 d PR . .
H6W6 H -0.5245 -0.5590 1.1214 0.303 Uiso 0.25 1 d PR . .


_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
Sm1 O5 2.384(7) . ?
Sm1 O20 2.387(7) . ?
Sm1 O19 2.468(7) . ?
Sm1 O30 2.468(6) . ?
Sm1 O27 2.490(7) . ?
Sm1 O20 2.490(6) 2_557 ?
Sm1 O21 2.526(6) . ?
Sm1 O15 2.532(7) . ?
Sm1 O14 2.575(6) . ?
Sm1 N4 2.972(9) . ?
Sm1 Sm3 3.8654(8) . ?
Sm1 Sm1 4.0033(11) 2_557 ?
Sm2 O8 2.429(8) . ?
Sm2 O6 2.440(8) . ?
Sm2 O22 2.454(9) . ?
Sm2 O11 2.459(7) . ?
Sm2 O27 2.488(7) . ?
Sm2 O3 2.491(7) . ?
Sm2 O28 2.518(8) . ?
Sm2 O14 2.562(6) . ?
Sm2 O4 2.634(7) . ?
Sm2 N3 2.895(11) . ?
Sm3 O25 2.382(9) . ?
Sm3 O9 2.391(8) . ?
Sm3 O20 2.425(7) 2_557 ?
Sm3 O32 2.433(10) . ?
Sm3 O29 2.490(8) . ?
Sm3 O21 2.511(7) 2_557 ?
Sm3 O30 2.601(7) . ?
Sm3 O18 2.655(7) . ?
Sm3 O15 2.672(7) . ?
Sm3 C32 2.953(12) . ?
Sm3 Sm1 4.0122(8) 2_557 ?
Sm4 O2 2.442(7) . ?
Sm4 O13 2.467(7) . ?
Sm4 O17 2.492(8) . ?
Sm4 O16 2.534(8) . ?
Sm4 O12 2.546(8) . ?
Sm4 O10 2.548(8) . ?
Sm4 O9 2.596(8) . ?
Sm4 O15 2.619(7) . ?
Sm4 O19 2.629(7) 2_557 ?
Sm4 O1 2.655(8) . ?
Sm4 N4 2.914(11) . ?
Sm4 C28 2.922(13) . ?
Zn1 O31 1.923(11) 2_557 ?
Zn1 O33 1.931(13) . ?
Zn1 O26 1.946(11) . ?
Zn1 O18 1.998(7) . ?
Zn2 O7 1.900(13) . ?
Zn2 O31 1.911(13) . ?
Zn2 O28 2.120(8) . ?
Zn2 O23 2.23(2) . ?
Zn2 O24 2.304(15) . ?
Zn3 O3 2.066(7) . ?
Zn3 O13 2.081(7) . ?
Zn3 N2 2.084(9) . ?
Zn3 N1 2.084(9) . ?
Zn3 O2 2.133(7) . ?
Zn3 O11 2.296(7) . ?
Br1 C4 1.885(12) . ?
Br2 C20 1.920(14) . ?
N1 C8 1.236(15) . ?
N1 C9 1.455(15) . ?
N2 C17 1.307(14) . ?
N2 C16 1.475(14) . ?
N3 O27 1.238(13) . ?
N3 O28 1.270(13) . ?
N3 O18 1.328(13) 2_557 ?
N4 O14 1.271(12) . ?
N4 O13 1.273(11) . ?
N4 O15 1.315(11) . ?
O34 C10 1.536(5) . ?
O34 C12 1.546(5) . ?
O35 C13 1.537(5) . ?
O35 C15 1.541(5) . ?
O1 C2 1.370(14) . ?
O1 C1 1.432(17) . ?
O2 C7 1.323(12) . ?
O3 C23 1.303(12) . ?
O4 C22 1.376(13) . ?
O4 C24 1.467(13) . ?
O5 C36 1.291(14) . ?
O6 C36 1.247(13) . ?
O7 C34 1.231(18) . ?
O8 C34 1.244(16) . ?
O9 C28 1.249(14) . ?
O10 C28 1.248(15) . ?
O11 C30 1.261(14) . ?
O12 C30 1.232(13) . ?
O16 C26 1.278(13) . ?
O17 C42 1.232(13) . ?
O18 N3 1.328(13) 2_557 ?
O19 C26 1.285(13) 2_557 ?
O19 Sm4 2.629(7) 2_557 ?
O20 Sm3 2.425(7) 2_557 ?
O20 Sm1 2.490(6) 2_557 ?
O21 C42 1.289(12) 2_557 ?
O21 Sm3 2.511(7) 2_557 ?
O22 C43 1.19(2) . ?
O23 C43 1.37(2) . ?
O24 H24F 0.8200 . ?
O25 C40 1.255(15) . ?
O26 C40 1.255(16) . ?
O29 C32 1.248(14) . ?
O30 C32 1.302(13) . ?
O31 Zn1 1.923(11) 2_557 ?
O31 H31F 0.8500 . ?
O32 C38 1.207(18) . ?
O33 C38 1.264(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.359(17) . ?
C2 C7 1.415(16) . ?
C3 C4 1.422(19) . ?
C3 H3A 0.9300 . ?
C4 C5 1.346(19) . ?
C5 C6 1.408(17) . ?
C5 H5A 0.9300 . ?
C6 C7 1.405(16) . ?
C6 C8 1.471(17) . ?
C8 H8A 0.9300 . ?
C9 C10 1.511(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.543(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.511(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.461(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.371(17) . ?
C18 C23 1.437(15) . ?
C19 C20 1.340(19) . ?
C19 H19B 0.9300 . ?
C20 C21 1.341(19) . ?
C21 C22 1.392(17) . ?
C21 H21B 0.9300 . ?
C22 C23 1.424(15) . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C25 C26 1.505(19) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O19 1.285(13) 2_557 ?
C27 C28 1.48(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.507(18) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C32 1.484(18) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C34 1.527(18) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 C36 1.49(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 C38 1.52(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 C40 1.47(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 C42 1.501(16) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O21 1.289(12) 2_557 ?
C43 C44 1.552(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O1W C1W 1.452(5) . ?
O1W H1W1 0.8200 . ?
C1W H1W4 0.9600 . ?
C1W H1W5 0.9600 . ?
C1W H1W6 0.9600 . ?
C2W O2W 1.450(5) . ?
C2W H2W1 0.9600 . ?
C2W H2W2 0.9599 . ?
C2W H2W3 0.9601 . ?
O2W H2W6 0.8200 . ?
O6W C6W 1.450(5) . ?
O6W O6W 1.7(3) 2_447 ?
O6W C6W 1.9(2) 2_447 ?
O6W H6W1 0.9554 . ?
C6W O6W 1.9(2) 2_447 ?
C6W H6W4 0.9552 . ?
C6W H6W5 0.9604 . ?
C6W H6W6 0.9569 . ?

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
O5 Sm1 O20 145.1(3) . . ?
O5 Sm1 O19 77.2(3) . . ?
O20 Sm1 O19 109.2(2) . . ?
O5 Sm1 O30 81.9(3) . . ?
O20 Sm1 O30 132.5(2) . . ?
O19 Sm1 O30 81.5(2) . . ?
O5 Sm1 O27 78.5(3) . . ?
O20 Sm1 O27 73.1(2) . . ?
O19 Sm1 O27 134.4(2) . . ?
O30 Sm1 O27 131.8(2) . . ?
O5 Sm1 O20 140.3(3) . 2_557 ?
O20 Sm1 O20 69.7(3) . 2_557 ?
O19 Sm1 O20 70.4(2) . 2_557 ?
O30 Sm1 O20 71.4(2) . 2_557 ?
O27 Sm1 O20 141.2(3) . 2_557 ?
O5 Sm1 O21 81.4(3) . . ?
O20 Sm1 O21 70.9(2) . . ?
O19 Sm1 O21 66.7(2) . . ?
O30 Sm1 O21 146.6(2) . . ?
O27 Sm1 O21 72.0(2) . . ?
O20 Sm1 O21 105.2(2) 2_557 . ?
O5 Sm1 O15 129.6(2) . . ?
O20 Sm1 O15 71.8(2) . . ?
O19 Sm1 O15 133.1(2) . . ?
O30 Sm1 O15 68.4(2) . . ?
O27 Sm1 O15 91.8(2) . . ?
O20 Sm1 O15 66.5(2) 2_557 . ?
O21 Sm1 O15 142.3(2) . . ?
O5 Sm1 O14 81.2(2) . . ?
O20 Sm1 O14 103.2(2) . . ?
O19 Sm1 O14 146.6(2) . . ?
O30 Sm1 O14 70.4(2) . . ?
O27 Sm1 O14 63.4(2) . . ?
O20 Sm1 O14 115.0(2) 2_557 . ?
O21 Sm1 O14 134.4(2) . . ?
O15 Sm1 O14 51.3(2) . . ?
O5 Sm1 N4 105.6(3) . . ?
O20 Sm1 N4 86.6(3) . . ?
O19 Sm1 N4 148.8(3) . . ?
O30 Sm1 N4 68.3(3) . . ?
O27 Sm1 N4 75.3(2) . . ?
O20 Sm1 N4 91.6(2) 2_557 . ?
O21 Sm1 N4 144.4(2) . . ?
O15 Sm1 N4 26.1(2) . . ?
O14 Sm1 N4 25.2(2) . . ?
O5 Sm1 Sm3 123.5(2) . . ?
O20 Sm1 Sm3 91.22(16) . . ?
O19 Sm1 Sm3 90.41(17) . . ?
O30 Sm1 Sm3 41.59(17) . . ?
O27 Sm1 Sm3 135.08(18) . . ?
O20 Sm1 Sm3 37.56(15) 2_557 . ?
O21 Sm1 Sm3 142.63(16) . . ?
O15 Sm1 Sm3 43.44(16) . . ?
O14 Sm1 Sm3 80.64(14) . . ?
N4 Sm1 Sm3 61.68(19) . . ?
O5 Sm1 Sm1 165.29(19) . 2_557 ?
O20 Sm1 Sm1 35.69(16) . 2_557 ?
O19 Sm1 Sm1 89.23(17) . 2_557 ?
O30 Sm1 Sm1 101.81(17) . 2_557 ?
O27 Sm1 Sm1 108.14(19) . 2_557 ?
O20 Sm1 Sm1 33.99(17) 2_557 2_557 ?
O21 Sm1 Sm1 88.15(16) . 2_557 ?
O15 Sm1 Sm1 64.27(15) . 2_557 ?
O14 Sm1 Sm1 113.50(14) . 2_557 ?
N4 Sm1 Sm1 89.0(2) . 2_557 ?
Sm3 Sm1 Sm1 61.284(16) . 2_557 ?
O8 Sm2 O6 133.0(3) . . ?
O8 Sm2 O22 74.5(3) . . ?
O6 Sm2 O22 70.4(3) . . ?
O8 Sm2 O11 80.2(3) . . ?
O6 Sm2 O11 145.4(3) . . ?
O22 Sm2 O11 140.0(3) . . ?
O8 Sm2 O27 127.8(3) . . ?
O6 Sm2 O27 81.5(3) . . ?
O22 Sm2 O27 88.2(3) . . ?
O11 Sm2 O27 83.3(2) . . ?
O8 Sm2 O3 84.3(3) . . ?
O6 Sm2 O3 102.0(3) . . ?
O22 Sm2 O3 138.3(3) . . ?
O11 Sm2 O3 67.0(2) . . ?
O27 Sm2 O3 132.3(2) . . ?
O8 Sm2 O28 76.7(3) . . ?
O6 Sm2 O28 117.6(3) . . ?
O22 Sm2 O28 70.2(3) . . ?
O11 Sm2 O28 74.1(3) . . ?
O27 Sm2 O28 51.1(2) . . ?
O3 Sm2 O28 139.1(3) . . ?
O8 Sm2 O14 151.7(3) . . ?
O6 Sm2 O14 69.8(2) . . ?
O22 Sm2 O14 133.8(3) . . ?
O11 Sm2 O14 75.5(2) . . ?
O27 Sm2 O14 63.6(2) . . ?
O3 Sm2 O14 73.0(2) . . ?
O28 Sm2 O14 109.7(2) . . ?
O8 Sm2 O4 77.8(3) . . ?
O6 Sm2 O4 66.2(2) . . ?
O22 Sm2 O4 79.8(3) . . ?
O11 Sm2 O4 124.5(2) . . ?
O27 Sm2 O4 147.6(3) . . ?
O3 Sm2 O4 60.6(2) . . ?
O28 Sm2 O4 144.8(2) . . ?
O14 Sm2 O4 104.3(2) . . ?
O8 Sm2 N3 102.7(3) . . ?
O6 Sm2 N3 100.1(3) . . ?
O22 Sm2 N3 78.8(3) . . ?
O11 Sm2 N3 77.0(3) . . ?
O27 Sm2 N3 25.2(3) . . ?
O3 Sm2 N3 141.8(3) . . ?
O28 Sm2 N3 26.0(3) . . ?
O14 Sm2 N3 86.0(3) . . ?
O4 Sm2 N3 157.6(3) . . ?
O25 Sm3 O9 73.4(3) . . ?
O25 Sm3 O20 142.4(3) . 2_557 ?
O9 Sm3 O20 122.7(3) . 2_557 ?
O25 Sm3 O32 81.7(4) . . ?
O9 Sm3 O32 138.6(3) . . ?
O20 Sm3 O32 97.2(3) 2_557 . ?
O25 Sm3 O29 96.3(3) . . ?
O9 Sm3 O29 75.3(3) . . ?
O20 Sm3 O29 120.0(3) 2_557 . ?
O32 Sm3 O29 75.2(3) . . ?
O25 Sm3 O21 88.1(3) . 2_557 ?
O9 Sm3 O21 68.8(2) . 2_557 ?
O20 Sm3 O21 70.5(2) 2_557 2_557 ?
O32 Sm3 O21 143.6(3) . 2_557 ?
O29 Sm3 O21 140.9(3) . 2_557 ?
O25 Sm3 O30 141.1(3) . . ?
O9 Sm3 O30 109.9(2) . . ?
O20 Sm3 O30 70.2(2) 2_557 . ?
O32 Sm3 O30 71.0(3) . . ?
O29 Sm3 O30 50.7(2) . . ?
O21 Sm3 O30 130.1(2) 2_557 . ?
O25 Sm3 O18 68.9(3) . . ?
O9 Sm3 O18 127.0(3) . . ?
O20 Sm3 O18 75.5(2) 2_557 . ?
O32 Sm3 O18 69.7(3) . . ?
O29 Sm3 O18 143.3(3) . . ?
O21 Sm3 O18 74.1(2) 2_557 . ?
O30 Sm3 O18 122.9(3) . . ?
O25 Sm3 O15 137.8(3) . . ?
O9 Sm3 O15 64.8(2) . . ?
O20 Sm3 O15 65.2(2) 2_557 . ?
O32 Sm3 O15 135.3(3) . . ?
O29 Sm3 O15 79.4(3) . . ?
O21 Sm3 O15 71.8(2) 2_557 . ?
O30 Sm3 O15 64.4(2) . . ?
O18 Sm3 O15 134.4(2) . . ?
O25 Sm3 C32 118.1(3) . . ?
O9 Sm3 C32 93.3(3) . . ?
O20 Sm3 C32 96.1(3) 2_557 . ?
O32 Sm3 C32 69.9(3) . . ?
O29 Sm3 C32 24.7(3) . . ?
O21 Sm3 C32 143.4(3) 2_557 . ?
O30 Sm3 C32 26.1(3) . . ?
O18 Sm3 C32 137.1(3) . . ?
O15 Sm3 C32 71.7(3) . . ?
O25 Sm3 Sm1 178.3(2) . . ?
O9 Sm3 Sm1 104.94(18) . . ?
O20 Sm3 Sm1 38.75(15) 2_557 . ?
O32 Sm3 Sm1 99.6(3) . . ?
O29 Sm3 Sm1 83.0(2) . . ?
O21 Sm3 Sm1 91.49(15) 2_557 . ?
O30 Sm3 Sm1 39.05(14) . . ?
O18 Sm3 Sm1 112.60(17) . . ?
O15 Sm3 Sm1 40.66(14) . . ?
C32 Sm3 Sm1 61.5(2) . . ?
O25 Sm3 Sm1 119.2(3) . 2_557 ?
O9 Sm3 Sm1 98.06(19) . 2_557 ?
O20 Sm3 Sm1 33.20(17) 2_557 2_557 ?
O32 Sm3 Sm1 123.1(3) . 2_557 ?
O29 Sm3 Sm1 140.8(2) . 2_557 ?
O21 Sm3 Sm1 37.33(15) 2_557 2_557 ?
O30 Sm3 Sm1 99.10(14) . 2_557 ?
O18 Sm3 Sm1 71.06(15) . 2_557 ?
O15 Sm3 Sm1 63.40(15) . 2_557 ?
C32 Sm3 Sm1 122.5(2) . 2_557 ?
Sm1 Sm3 Sm1 61.053(16) . 2_557 ?
O2 Sm4 O13 64.2(2) . . ?
O2 Sm4 O17 138.5(2) . . ?
O13 Sm4 O17 140.5(3) . . ?
O2 Sm4 O16 92.5(3) . . ?
O13 Sm4 O16 142.1(3) . . ?
O17 Sm4 O16 76.8(3) . . ?
O2 Sm4 O12 71.6(2) . . ?
O13 Sm4 O12 72.6(2) . . ?
O17 Sm4 O12 137.4(3) . . ?
O16 Sm4 O12 71.7(3) . . ?
O2 Sm4 O10 75.6(3) . . ?
O13 Sm4 O10 77.1(3) . . ?
O17 Sm4 O10 80.1(3) . . ?
O16 Sm4 O10 128.1(3) . . ?
O12 Sm4 O10 142.5(3) . . ?
O2 Sm4 O9 114.6(2) . . ?
O13 Sm4 O9 69.7(2) . . ?
O17 Sm4 O9 70.9(3) . . ?
O16 Sm4 O9 147.4(3) . . ?
O12 Sm4 O9 132.3(3) . . ?
O10 Sm4 O9 50.3(3) . . ?
O2 Sm4 O15 111.9(2) . . ?
O13 Sm4 O15 51.3(2) . . ?
O17 Sm4 O15 106.8(2) . . ?
O16 Sm4 O15 124.9(2) . . ?
O12 Sm4 O15 70.9(2) . . ?
O10 Sm4 O15 106.0(3) . . ?
O9 Sm4 O15 63.0(2) . . ?
O2 Sm4 O19 131.4(2) . 2_557 ?
O13 Sm4 O19 123.2(2) . 2_557 ?
O17 Sm4 O19 70.5(2) . 2_557 ?
O16 Sm4 O19 50.6(2) . 2_557 ?
O12 Sm4 O19 67.4(2) . 2_557 ?
O10 Sm4 O19 150.1(3) . 2_557 ?
O9 Sm4 O19 112.0(2) . 2_557 ?
O15 Sm4 O19 78.0(2) . 2_557 ?
O2 Sm4 O1 61.8(2) . . ?
O13 Sm4 O1 119.9(2) . . ?
O17 Sm4 O1 77.7(2) . . ?
O16 Sm4 O1 64.1(3) . . ?
O12 Sm4 O1 111.8(3) . . ?
O10 Sm4 O1 65.9(3) . . ?
O9 Sm4 O1 111.9(3) . . ?
O15 Sm4 O1 170.3(2) . . ?
O19 Sm4 O1 111.6(3) 2_557 . ?
O2 Sm4 N4 85.4(3) . . ?
O13 Sm4 N4 25.7(2) . . ?
O17 Sm4 N4 130.6(3) . . ?
O16 Sm4 N4 133.7(3) . . ?
O12 Sm4 N4 63.8(3) . . ?
O10 Sm4 N4 96.1(3) . . ?
O9 Sm4 N4 69.5(3) . . ?
O15 Sm4 N4 26.8(2) . . ?
O19 Sm4 N4 98.7(2) 2_557 . ?
O1 Sm4 N4 145.1(3) . . ?
O2 Sm4 C28 93.9(3) . . ?
O13 Sm4 C28 69.4(3) . . ?
O17 Sm4 C28 76.2(3) . . ?
O16 Sm4 C28 145.7(3) . . ?
O12 Sm4 C28 141.9(3) . . ?
O10 Sm4 C28 25.2(3) . . ?
O9 Sm4 C28 25.3(3) . . ?
O15 Sm4 C28 83.3(3) . . ?
O19 Sm4 C28 134.7(3) 2_557 . ?
O1 Sm4 C28 89.7(3) . . ?
N4 Sm4 C28 80.4(3) . . ?
O31 Zn1 O33 102.8(6) 2_557 . ?
O31 Zn1 O26 105.5(5) 2_557 . ?
O33 Zn1 O26 114.6(5) . . ?
O31 Zn1 O18 115.9(4) 2_557 . ?
O33 Zn1 O18 115.6(4) . . ?
O26 Zn1 O18 102.4(4) . . ?
O7 Zn2 O31 118.5(6) . . ?
O7 Zn2 O28 101.0(5) . . ?
O31 Zn2 O28 93.8(4) . . ?
O7 Zn2 O23 118.9(8) . . ?
O31 Zn2 O23 120.9(6) . . ?
O28 Zn2 O23 88.3(6) . . ?
O7 Zn2 O24 89.3(6) . . ?
O31 Zn2 O24 92.9(6) . . ?
O28 Zn2 O24 163.1(5) . . ?
O23 Zn2 O24 75.0(7) . . ?
O3 Zn3 O13 95.2(3) . . ?
O3 Zn3 N2 91.3(3) . . ?
O13 Zn3 N2 90.7(3) . . ?
O3 Zn3 N1 99.5(3) . . ?
O13 Zn3 N1 161.8(3) . . ?
N2 Zn3 N1 99.6(3) . . ?
O3 Zn3 O2 164.3(3) . . ?
O13 Zn3 O2 76.5(3) . . ?
N2 Zn3 O2 102.0(3) . . ?
N1 Zn3 O2 86.7(3) . . ?
O3 Zn3 O11 77.4(3) . . ?
O13 Zn3 O11 83.5(3) . . ?
N2 Zn3 O11 166.7(3) . . ?
N1 Zn3 O11 89.3(3) . . ?
O2 Zn3 O11 88.3(3) . . ?
C8 N1 C9 116.1(10) . . ?
C8 N1 Zn3 126.1(8) . . ?
C9 N1 Zn3 117.2(7) . . ?
C17 N2 C16 114.9(10) . . ?
C17 N2 Zn3 122.6(7) . . ?
C16 N2 Zn3 122.1(8) . . ?
O27 N3 O28 118.9(10) . . ?
O27 N3 O18 121.1(9) . 2_557 ?
O28 N3 O18 120.0(10) . 2_557 ?
O27 N3 Sm2 58.7(5) . . ?
O28 N3 Sm2 60.2(6) . . ?
O18 N3 Sm2 178.3(7) 2_557 . ?
O14 N4 O13 125.8(9) . . ?
O14 N4 O15 117.4(8) . . ?
O13 N4 O15 116.8(9) . . ?
O14 N4 Sm4 160.3(7) . . ?
O13 N4 Sm4 57.1(5) . . ?
O15 N4 Sm4 64.0(5) . . ?
O14 N4 Sm1 59.7(5) . . ?
O13 N4 Sm1 173.3(7) . . ?
O15 N4 Sm1 57.9(5) . . ?
Sm4 N4 Sm1 116.3(3) . . ?
C10 O34 C12 105.0(10) . . ?
C13 O35 C15 112.7(10) . . ?
C2 O1 C1 116.7(11) . . ?
C2 O1 Sm4 118.8(7) . . ?
C1 O1 Sm4 124.4(9) . . ?
C7 O2 Zn3 123.7(6) . . ?
C7 O2 Sm4 125.8(6) . . ?
Zn3 O2 Sm4 108.7(3) . . ?
C23 O3 Zn3 125.6(6) . . ?
C23 O3 Sm2 116.1(6) . . ?
Zn3 O3 Sm2 109.2(3) . . ?
C22 O4 C24 117.8(9) . . ?
C22 O4 Sm2 111.1(6) . . ?
C24 O4 Sm2 120.4(6) . . ?
C36 O5 Sm1 135.7(7) . . ?
C36 O6 Sm2 143.7(8) . . ?
C34 O7 Zn2 131.5(11) . . ?
C34 O8 Sm2 149.0(9) . . ?
C28 O9 Sm3 154.3(8) . . ?
C28 O9 Sm4 92.1(8) . . ?
Sm3 O9 Sm4 112.8(3) . . ?
C28 O10 Sm4 94.4(7) . . ?
C30 O11 Zn3 117.4(7) . . ?
C30 O11 Sm2 130.3(6) . . ?
Zn3 O11 Sm2 103.0(3) . . ?
C30 O12 Sm4 132.8(7) . . ?
N4 O13 Zn3 128.3(6) . . ?
N4 O13 Sm4 97.2(6) . . ?
Zn3 O13 Sm4 109.5(3) . . ?
N4 O14 Sm2 127.4(6) . . ?
N4 O14 Sm1 95.1(5) . . ?
Sm2 O14 Sm1 110.4(2) . . ?
N4 O15 Sm1 95.9(6) . . ?
N4 O15 Sm4 89.2(6) . . ?
Sm1 O15 Sm4 152.2(3) . . ?
N4 O15 Sm3 124.7(6) . . ?
Sm1 O15 Sm3 95.9(2) . . ?
Sm4 O15 Sm3 103.5(2) . . ?
C26 O16 Sm4 97.5(7) . . ?
C42 O17 Sm4 113.3(7) . . ?
N3 O18 Zn1 120.7(7) 2_557 . ?
N3 O18 Sm3 131.9(6) 2_557 . ?
Zn1 O18 Sm3 107.4(3) . . ?
C26 O19 Sm1 143.5(7) 2_557 . ?
C26 O19 Sm4 92.8(6) 2_557 2_557 ?
Sm1 O19 Sm4 121.4(3) . 2_557 ?
Sm1 O20 Sm3 113.0(3) . 2_557 ?
Sm1 O20 Sm1 110.3(3) . 2_557 ?
Sm3 O20 Sm1 103.7(2) 2_557 2_557 ?
C42 O21 Sm3 129.5(6) 2_557 2_557 ?
C42 O21 Sm1 124.6(6) 2_557 . ?
Sm3 O21 Sm1 105.6(3) 2_557 . ?
C43 O22 Sm2 150.9(14) . . ?
C43 O23 Zn2 121.0(9) . . ?
Zn2 O24 H24F 109.5 . . ?
C40 O25 Sm3 156.2(9) . . ?
C40 O26 Zn1 116.0(8) . . ?
N3 O27 Sm2 96.1(6) . . ?
N3 O27 Sm1 147.2(7) . . ?
Sm2 O27 Sm1 115.8(3) . . ?
N3 O28 Zn2 137.8(7) . . ?
N3 O28 Sm2 93.8(7) . . ?
Zn2 O28 Sm2 119.0(3) . . ?
C32 O29 Sm3 98.9(7) . . ?
C32 O30 Sm1 140.9(7) . . ?
C32 O30 Sm3 92.2(7) . . ?
Sm1 O30 Sm3 99.4(2) . . ?
Zn2 O31 Zn1 111.9(6) . 2_557 ?
Zn2 O31 H31F 109.1 . . ?
Zn1 O31 H31F 138.3 2_557 . ?
C38 O32 Sm3 154.0(12) . . ?
C38 O33 Zn1 118.3(11) . . ?
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 123.3(12) . . ?
C3 C2 C7 122.5(11) . . ?
O1 C2 C7 114.1(10) . . ?
C2 C3 C4 119.1(12) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 120.1(12) . . ?
C5 C4 Br1 120.9(10) . . ?
C3 C4 Br1 118.8(10) . . ?
C4 C5 C6 120.8(12) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 120.7(11) . . ?
C7 C6 C8 123.2(10) . . ?
C5 C6 C8 116.1(11) . . ?
O2 C7 C6 124.1(10) . . ?
O2 C7 C2 119.2(10) . . ?
C6 C7 C2 116.6(10) . . ?
N1 C8 C6 128.1(11) . . ?
N1 C8 H8A 116.0 . . ?
C6 C8 H8A 116.0 . . ?
N1 C9 C10 112.4(10) . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 O34 105.6(10) . . ?
C9 C10 H10A 110.6 . . ?
O34 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
O34 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C13 C12 O34 104.8(11) . . ?
C13 C12 H12A 110.8 . . ?
O34 C12 H12A 110.8 . . ?
C13 C12 H12B 110.8 . . ?
O34 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
O35 C13 C12 105.7(11) . . ?
O35 C13 H13A 110.6 . . ?
C12 C13 H13A 110.6 . . ?
O35 C13 H13B 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C16 C15 O35 102.9(9) . . ?
C16 C15 H15A 111.2 . . ?
O35 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
O35 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
N2 C16 C15 112.1(10) . . ?
N2 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N2 C17 C18 128.3(10) . . ?
N2 C17 H17A 115.8 . . ?
C18 C17 H17A 115.8 . . ?
C19 C18 C23 121.3(11) . . ?
C19 C18 C17 115.4(11) . . ?
C23 C18 C17 123.3(11) . . ?
C20 C19 C18 120.1(12) . . ?
C20 C19 H19B 119.9 . . ?
C18 C19 H19B 119.9 . . ?
C19 C20 C21 123.3(13) . . ?
C19 C20 Br2 119.9(11) . . ?
C21 C20 Br2 116.8(10) . . ?
C20 C21 C22 118.1(12) . . ?
C20 C21 H21B 121.0 . . ?
C22 C21 H21B 121.0 . . ?
O4 C22 C21 125.1(10) . . ?
O4 C22 C23 112.3(9) . . ?
C21 C22 C23 122.6(11) . . ?
O3 C23 C22 119.3(9) . . ?
O3 C23 C18 126.5(10) . . ?
C22 C23 C18 114.2(10) . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C24 H24D 109.5 . . ?
H24B C24 H24D 109.5 . . ?
H24C C24 H24D 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O16 C26 O19 119.1(10) . 2_557 ?
O16 C26 C25 121.6(11) . . ?
O19 C26 C25 119.3(11) 2_557 . ?
O16 C26 Sm4 57.4(6) . . ?
O19 C26 Sm4 61.7(6) 2_557 . ?
C25 C26 Sm4 176.3(10) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C28 O9 122.3(12) . . ?
O10 C28 C27 119.9(11) . . ?
O9 C28 C27 117.7(12) . . ?
O10 C28 Sm4 60.4(6) . . ?
O9 C28 Sm4 62.6(7) . . ?
C27 C28 Sm4 168.5(10) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O12 C30 O11 125.2(10) . . ?
O12 C30 C29 118.5(12) . . ?
O11 C30 C29 116.1(11) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O29 C32 O30 117.8(10) . . ?
O29 C32 C31 122.7(11) . . ?
O30 C32 C31 119.4(11) . . ?
O29 C32 Sm3 56.4(6) . . ?
O30 C32 Sm3 61.6(6) . . ?
C31 C32 Sm3 178.5(10) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O7 C34 O8 125.2(13) . . ?
O7 C34 C33 115.3(13) . . ?
O8 C34 C33 119.5(12) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 O5 123.0(10) . . ?
O6 C36 C35 119.2(11) . . ?
O5 C36 C35 117.6(11) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O32 C38 O33 122.2(17) . . ?
O32 C38 C37 116.5(18) . . ?
O33 C38 C37 121.2(18) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O26 C40 O25 122.4(12) . . ?
O26 C40 C39 120.4(13) . . ?
O25 C40 C39 117.1(13) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O17 C42 O21 121.5(10) . 2_557 ?
O17 C42 C41 120.0(10) . . ?
O21 C42 C41 118.5(10) 2_557 . ?
O22 C43 O23 118.6(8) . . ?
O22 C43 C44 126.2(17) . . ?
O23 C43 C44 114.0(15) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1W O1W H1W1 109.5 . . ?
O1W C1W H1W4 109.5 . . ?
O1W C1W H1W5 109.5 . . ?
H1W4 C1W H1W5 109.5 . . ?
O1W C1W H1W6 109.5 . . ?
H1W4 C1W H1W6 109.5 . . ?
H1W5 C1W H1W6 109.5 . . ?
O2W C2W H2W1 110.8 . . ?
O2W C2W H2W2 118.5 . . ?
H2W1 C2W H2W2 109.5 . . ?
O2W C2W H2W3 98.4 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 109.5 . . ?
C2W O2W H2W6 89.2 . . ?
C6W O6W O6W 75(10) . 2_447 ?
C6W O6W C6W 122(10) . 2_447 ?
O6W O6W C6W 48(5) 2_447 2_447 ?
C6W O6W H6W1 117.6 . . ?
O6W O6W H6W1 60.7 2_447 . ?
C6W O6W H6W1 38.6 2_447 . ?
O6W C6W O6W 58(10) . 2_447 ?
O6W C6W H6W4 114.2 . . ?
O6W C6W H6W4 57.3 2_447 . ?
O6W C6W H6W5 92.1 . . ?
O6W C6W H6W5 117.8 2_447 . ?
H6W4 C6W H6W5 109.4 . . ?
O6W C6W H6W6 120.6 . . ?
O6W C6W H6W6 132.4 2_447 . ?
H6W4 C6W H6W6 109.1 . . ?
H6W5 C6W H6W6 109.8 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.063
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.339
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    ', Heat-sensitive'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cluster-3
_database_code_depnum_ccdc_archive 'CCDC 1551286'
_audit_update_record             
;
2017-05-20 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        cluster-3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H102 N8 Nd4 O46 Zn4'
_chemical_formula_weight         2582.00

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.087(5)
_cell_length_b                   14.640(5)
_cell_length_c                   14.997(5)
_cell_angle_alpha                62.231(3)
_cell_angle_beta                 87.122(4)
_cell_angle_gamma                64.738(4)
_cell_volume                     2431.8(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    5091
_cell_measurement_theta_min      1.2903
_cell_measurement_theta_max      27.8311

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1282
_exptl_absorpt_coefficient_mu    3.155
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7650
_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            11748
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8253
_reflns_number_gt                6633
_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.

 Hydrogen atoms in uncoordinated water (H2O) molecules are not added in 
 the structure. 

;

_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)+(0.0958P)²+10.2873P] 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         8253
_refine_ls_number_parameters     577
_refine_ls_number_restraints     387
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1656
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.68343(3) 0.18240(3) 0.57260(3) 0.03293(15) Uani 1 1 d U . .
Nd2 Nd 0.72036(3) 0.27787(4) 0.76021(3) 0.03571(15) Uani 1 1 d U . .
Zn1 Zn 0.73814(9) 0.30623(10) 0.33007(8) 0.0516(3) Uani 1 1 d U . .
Zn2 Zn 0.69551(8) 0.43159(9) 0.48986(8) 0.0444(3) Uani 1 1 d U . .
N1 N 0.7150(7) 0.2767(8) 0.2129(6) 0.059(2) Uani 1 1 d U . .
N2 N 0.7437(7) 0.4556(7) 0.2034(6) 0.062(2) Uani 1 1 d U . .
N3 N 0.8011(7) 0.4781(7) 0.4009(6) 0.0542(19) Uani 1 1 d U . .
N4 N 0.7555(9) 0.1257(9) 0.9836(7) 0.079(3) Uani 1 1 d U . .
O1 O 0.6580(6) 0.0184(6) 0.5742(5) 0.0572(17) Uani 1 1 d U . .
O2 O 0.7072(5) 0.1656(5) 0.4267(5) 0.0519(15) Uani 1 1 d U . .
O3 O 0.8006(5) 0.3598(5) 0.6216(5) 0.0479(14) Uani 1 1 d U . .
O4 O 0.9137(6) 0.2289(6) 0.8055(5) 0.0627(18) Uani 1 1 d U . .
O5 O 0.8036(7) 0.0861(8) 0.9253(6) 0.081(2) Uani 1 1 d U . .
O19 O 0.5808(5) 0.5901(6) 0.4592(5) 0.0538(16) Uani 1 1 d U . .
O6 O 0.7024(8) 0.2347(8) 0.9439(6) 0.084(3) Uani 1 1 d U . .
O7 O 0.7590(10) 0.0596(10) 1.0718(7) 0.121(4) Uani 1 1 d U . .
O8 O 0.7180(7) 0.4298(7) 0.7868(7) 0.078(2) Uani 1 1 d U . .
O9 O 0.5652(6) 0.4547(7) 0.7291(6) 0.070(2) Uani 1 1 d U . .
O10 O 0.5935(6) 0.2097(6) 0.8044(5) 0.0628(18) Uani 1 1 d U . .
O11 O 0.6021(6) 0.1229(6) 0.7117(5) 0.0626(18) Uani 1 1 d U . .
O12 O 0.8074(6) 0.1276(5) 0.7262(5) 0.0580(17) Uani 1 1 d U . .
O13 O 0.8334(6) -0.0072(6) 0.6895(5) 0.0625(18) Uani 1 1 d U . .
O14 O 0.5019(5) 0.2691(6) 0.5041(5) 0.0568(16) Uani 1 1 d U . .
O15 O 0.6337(5) 0.3371(5) 0.6035(4) 0.0435(13) Uani 1 1 d U . .
H15B H 0.5561 0.3801 0.5948 0.052 Uiso 1 1 calc R . .
O16 O 0.6475(5) 0.3769(5) 0.4071(5) 0.0462(14) Uani 1 1 d U . .
H16B H 0.5722 0.4253 0.3737 0.055 Uiso 1 1 calc R . .
O17 O 0.8959(6) 0.2221(7) 0.3839(6) 0.0670(19) Uani 1 1 d U . .
O18 O 0.8443(6) 0.1956(6) 0.5333(5) 0.0609(17) Uani 1 1 d U . .
C1 C 0.6574(10) -0.0771(9) 0.6615(8) 0.066(3) Uani 1 1 d U . .
H1A H 0.6693 -0.1371 0.6457 0.099 Uiso 1 1 calc R . .
H1B H 0.5895 -0.0536 0.6825 0.099 Uiso 1 1 calc R . .
H1C H 0.7130 -0.1060 0.7160 0.099 Uiso 1 1 calc R . .
C2 C 0.6568(8) 0.0161(8) 0.4842(7) 0.052(2) Uani 1 1 d U . .
C3 C 0.6286(9) -0.0522(10) 0.4645(9) 0.067(3) Uani 1 1 d U . .
H3A H 0.6109 -0.1056 0.5170 0.081 Uiso 1 1 calc R . .
C4 C 0.6256(11) -0.0446(11) 0.3679(10) 0.079(3) Uani 1 1 d U . .
H4A H 0.6055 -0.0913 0.3558 0.095 Uiso 1 1 calc R . .
C5 C 0.6529(11) 0.0335(10) 0.2916(9) 0.075(3) Uani 1 1 d U . .
H5A H 0.6538 0.0374 0.2280 0.089 Uiso 1 1 calc R . .
C6 C 0.6801(8) 0.1090(8) 0.3070(7) 0.052(2) Uani 1 1 d U . .
C7 C 0.6843(8) 0.1008(8) 0.4056(8) 0.053(2) Uani 1 1 d U . .
C8 C 0.6988(9) 0.1967(9) 0.2169(9) 0.063(3) Uani 1 1 d U . .
H8A H 0.6985 0.1925 0.1570 0.076 Uiso 1 1 calc R . .
C9 C 0.7228(11) 0.3592(11) 0.1169(9) 0.078(3) Uani 1 1 d U . .
H9A H 0.6519 0.4211 0.0799 0.094 Uiso 1 1 calc R . .
H9B H 0.7543 0.3221 0.0762 0.094 Uiso 1 1 calc R . .
C10 C 0.7906(10) 0.4096(11) 0.1320(9) 0.072(3) Uani 1 1 d U . .
H10A H 0.8640 0.3503 0.1615 0.087 Uiso 1 1 calc R . .
H10B H 0.7894 0.4716 0.0669 0.087 Uiso 1 1 calc R . .
C11 C 0.8086(10) 0.5050(11) 0.2227(9) 0.076(3) Uani 1 1 d U . .
H11A H 0.8125 0.5628 0.1574 0.091 Uiso 1 1 calc R . .
H11B H 0.8807 0.4436 0.2555 0.091 Uiso 1 1 calc R . .
C12 C 0.7654(9) 0.5595(10) 0.2882(8) 0.064(3) Uani 1 1 d U . .
H12A H 0.7865 0.6201 0.2701 0.077 Uiso 1 1 calc R . .
H12B H 0.6880 0.5960 0.2725 0.077 Uiso 1 1 calc R . .
C13 C 0.8994(8) 0.4421(8) 0.4390(8) 0.055(2) Uani 1 1 d U . .
H13A H 0.9402 0.4682 0.3923 0.066 Uiso 1 1 calc R . .
C14 C 0.9519(8) 0.3679(9) 0.5430(8) 0.058(2) Uani 1 1 d U . .
C15 C 1.0633(9) 0.3300(10) 0.5623(9) 0.068(3) Uani 1 1 d U . .
H15A H 1.0958 0.3558 0.5066 0.082 Uiso 1 1 calc R . .
C16 C 1.1240(10) 0.2602(12) 0.6548(11) 0.083(4) Uani 1 1 d U . .
H16A H 1.1971 0.2368 0.6628 0.099 Uiso 1 1 calc R . .
C17 C 1.0767(8) 0.2216(10) 0.7410(9) 0.067(3) Uani 1 1 d U . .
H17A H 1.1176 0.1711 0.8067 0.081 Uiso 1 1 calc R . .
C18 C 0.9675(8) 0.2615(9) 0.7244(8) 0.058(2) Uani 1 1 d U . .
C19 C 0.9045(8) 0.3298(8) 0.6281(7) 0.051(2) Uani 1 1 d U . .
C20 C 0.9680(12) 0.1834(14) 0.9080(10) 0.099(4) Uani 1 1 d U . .
H20A H 1.0403 0.1265 0.9191 0.148 Uiso 1 1 calc R . .
H20B H 0.9314 0.1481 0.9580 0.148 Uiso 1 1 calc R . .
H20C H 0.9681 0.2456 0.9144 0.148 Uiso 1 1 calc R . .
C21 C 1.0312(9) 0.0980(11) 0.5360(9) 0.075(3) Uani 1 1 d U . .
H21A H 1.0766 0.0940 0.4866 0.113 Uiso 1 1 calc R . .
H21B H 1.0389 0.0219 0.5828 0.113 Uiso 1 1 calc R . .
H21C H 1.0512 0.1274 0.5733 0.113 Uiso 1 1 calc R . .
C22 C 0.9175(8) 0.1771(8) 0.4819(8) 0.053(2) Uani 1 1 d U . .
C23 C 0.4861(13) 0.1099(15) 0.8352(13) 0.108(5) Uani 1 1 d U . .
H23A H 0.4655 0.1373 0.8835 0.161 Uiso 1 1 calc R . .
H23B H 0.5174 0.0267 0.8707 0.161 Uiso 1 1 calc R . .
H23C H 0.4243 0.1415 0.7859 0.161 Uiso 1 1 calc R . .
C24 C 0.5671(8) 0.1481(9) 0.7805(7) 0.054(2) Uani 1 1 d U . .
C25 C 0.5595(12) 0.6003(12) 0.7666(12) 0.097(4) Uani 1 1 d U . .
H25A H 0.5107 0.6610 0.7033 0.146 Uiso 1 1 calc R . .
H25B H 0.6117 0.6216 0.7775 0.146 Uiso 1 1 calc R . .
H25C H 0.5209 0.5888 0.8222 0.146 Uiso 1 1 calc R . .
C26 C 0.6157(9) 0.4878(9) 0.7615(8) 0.059(3) Uani 1 1 d U . .
C27 C 0.6841(9) 0.6431(9) 0.5270(9) 0.064(3) Uani 1 1 d U . .
H27A H 0.6710 0.6999 0.5474 0.097 Uiso 1 1 calc R . .
H27B H 0.7238 0.6546 0.4722 0.097 Uiso 1 1 calc R . .
H27C H 0.7243 0.5668 0.5843 0.097 Uiso 1 1 calc R . .
C28 C 0.5814(7) 0.6554(7) 0.4917(7) 0.0434(19) Uani 1 1 d U . .
C29 C 0.9681(10) -0.0477(11) 0.8126(10) 0.085(4) Uani 1 1 d U . .
H29A H 0.9554 -0.0831 0.8811 0.127 Uiso 1 1 calc R . .
H29B H 1.0030 -0.0021 0.8077 0.127 Uiso 1 1 calc R . .
H29C H 1.0128 -0.1069 0.7964 0.127 Uiso 1 1 calc R . .
C30 C 0.8656(8) 0.0277(9) 0.7399(8) 0.061(3) Uani 1 1 d U . .
O4W O 1.0596(9) 0.2317(9) 0.2722(9) 0.110(3) Uani 1 1 d U . .
O3W O 0.4482(12) 0.3190(14) 0.9165(12) 0.169(6) Uani 1 1 d DU . .
H3W1 H 0.4291 0.3888 0.8897 0.253 Uiso 1 1 calc R . .
C3W C 0.455(4) 0.270(3) 1.0269(13) 0.31(2) Uani 1 1 d DU . .
H3W4 H 0.4683 0.1912 1.0574 0.472 Uiso 1 1 calc R . .
H3W5 H 0.3897 0.3144 1.0415 0.472 Uiso 1 1 calc R . .
H3W6 H 0.5132 0.2734 1.0548 0.472 Uiso 1 1 calc R . .
O2W O 1.139(3) 0.494(3) 0.140(3) 0.387(19) Uani 1 1 d DU . .
H2W1 H 1.1126 0.4771 0.1066 0.580 Uiso 1 1 calc R . .
C2W C 1.116(4) 0.449(4) 0.243(3) 0.32(2) Uani 1 1 d DU . .
H2W4 H 1.1727 0.3722 0.2867 0.474 Uiso 1 1 calc R . .
H2W5 H 1.0499 0.4458 0.2416 0.474 Uiso 1 1 calc R . .
H2W6 H 1.1117 0.4986 0.2699 0.474 Uiso 1 1 calc R . .
O1W O 0.794(4) 0.793(4) 0.000(3) 0.42(2) Uani 1 1 d DU . .
H1W1 H 0.8271 0.8225 0.0110 0.636 Uiso 1 1 calc R . .
C1W C 0.864(5) 0.704(5) -0.023(5) 0.50(5) Uani 1 1 d DU . .
H1W4 H 0.9188 0.7221 -0.0545 0.751 Uiso 1 1 calc R . .
H1W5 H 0.8233 0.6990 -0.0689 0.751 Uiso 1 1 calc R . .
H1W6 H 0.8958 0.6303 0.0394 0.751 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O2 2.306(6) . ?
Nd1 O11 2.311(7) . ?
Nd1 O15 2.329(6) . ?
Nd1 O14 2.341(7) . ?
Nd1 O18 2.378(7) . ?
Nd1 O13 2.464(7) . ?
Nd1 O12 2.547(7) . ?
Nd1 O1 2.564(7) . ?
Nd1 O16 2.614(6) . ?
Nd1 C30 2.898(11) . ?
Nd1 Zn2 3.3418(15) . ?
Nd1 Zn1 3.4462(14) . ?
Nd2 O15 2.291(6) . ?
Nd2 O12 2.299(6) . ?
Nd2 O10 2.327(7) . ?
Nd2 O3 2.374(6) . ?
Nd2 O9 2.417(7) . ?
Nd2 O8 2.423(8) . ?
Nd2 O5 2.528(8) . ?
Nd2 O4 2.541(7) . ?
Nd2 O6 2.548(8) . ?
Nd2 C26 2.794(10) . ?
Nd2 N4 2.950(10) . ?
Nd2 Zn2 3.5488(15) . ?
Zn1 O16 1.968(6) . ?
Zn1 O17 2.006(7) . ?
Zn1 N1 2.065(8) . ?
Zn1 O2 2.110(6) . ?
Zn1 N2 2.158(8) . ?
Zn2 O19 2.021(6) . ?
Zn2 O16 2.028(6) . ?
Zn2 O3 2.057(6) . ?
Zn2 O15 2.064(6) . ?
Zn2 N3 2.067(8) . ?
N1 C8 1.261(13) . ?
N1 C9 1.422(14) . ?
N2 C11 1.494(15) . ?
N2 C10 1.501(14) . ?
N3 C13 1.303(13) . ?
N3 C12 1.492(13) . ?
N4 O7 1.208(13) . ?
N4 O6 1.265(12) . ?
N4 O5 1.279(12) . ?
O1 C2 1.367(11) . ?
O1 C1 1.404(12) . ?
O2 C7 1.287(11) . ?
O3 C19 1.330(11) . ?
O4 C18 1.400(13) . ?
O4 C20 1.456(14) . ?
O19 C28 1.262(10) . ?
O8 C26 1.286(13) . ?
O9 C26 1.235(12) . ?
O10 C24 1.297(12) . ?
O11 C24 1.263(11) . ?
O12 C30 1.252(12) . ?
O13 C30 1.275(12) . ?
O14 C28 1.247(10) 2_666 ?
O17 C22 1.288(12) . ?
O18 C22 1.266(11) . ?
C2 C3 1.368(14) . ?
C2 C7 1.442(14) . ?
C3 C4 1.402(16) . ?
C4 C5 1.370(18) . ?
C5 C6 1.424(15) . ?
C6 C7 1.428(13) . ?
C6 C8 1.476(15) . ?
C9 C10 1.512(17) . ?
C11 C12 1.492(16) . ?
C13 C14 1.417(15) . ?
C14 C19 1.399(14) . ?
C14 C15 1.417(15) . ?
C15 C16 1.323(17) . ?
C16 C17 1.410(17) . ?
C17 C18 1.381(14) . ?
C18 C19 1.377(14) . ?
C21 C22 1.496(14) . ?
C23 C24 1.520(17) . ?
C25 C26 1.531(16) . ?
C27 C28 1.474(14) . ?
C28 O14 1.247(10) 2_666 ?
C29 C30 1.473(16) . ?
O3W C3W 1.454(5) . ?
O2W C2W 1.454(5) . ?
O1W C1W 1.455(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nd1 O11 137.5(2) . . ?
O2 Nd1 O15 133.3(2) . . ?
O11 Nd1 O15 80.8(2) . . ?
O2 Nd1 O14 83.4(2) . . ?
O11 Nd1 O14 74.4(3) . . ?
O15 Nd1 O14 84.7(2) . . ?
O2 Nd1 O18 75.2(2) . . ?
O11 Nd1 O18 140.4(3) . . ?
O15 Nd1 O18 87.9(2) . . ?
O14 Nd1 O18 142.4(2) . . ?
O2 Nd1 O13 96.5(2) . . ?
O11 Nd1 O13 80.5(3) . . ?
O15 Nd1 O13 119.7(2) . . ?
O14 Nd1 O13 141.6(2) . . ?
O18 Nd1 O13 72.5(3) . . ?
O2 Nd1 O12 135.0(2) . . ?
O11 Nd1 O12 74.4(3) . . ?
O15 Nd1 O12 68.5(2) . . ?
O14 Nd1 O12 141.5(2) . . ?
O18 Nd1 O12 66.1(2) . . ?
O13 Nd1 O12 51.3(2) . . ?
O2 Nd1 O1 63.9(2) . . ?
O11 Nd1 O1 75.5(2) . . ?
O15 Nd1 O1 152.7(2) . . ?
O14 Nd1 O1 76.0(2) . . ?
O18 Nd1 O1 119.1(2) . . ?
O13 Nd1 O1 69.8(2) . . ?
O12 Nd1 O1 116.7(2) . . ?
O2 Nd1 O16 66.4(2) . . ?
O11 Nd1 O16 137.0(2) . . ?
O15 Nd1 O16 66.96(19) . . ?
O14 Nd1 O16 74.9(2) . . ?
O18 Nd1 O16 68.2(2) . . ?
O13 Nd1 O16 139.9(2) . . ?
O12 Nd1 O16 115.6(2) . . ?
O1 Nd1 O16 124.3(2) . . ?
O2 Nd1 C30 115.6(3) . . ?
O11 Nd1 C30 78.6(3) . . ?
O15 Nd1 C30 94.1(3) . . ?
O14 Nd1 C30 152.9(3) . . ?
O18 Nd1 C30 64.4(3) . . ?
O13 Nd1 C30 25.9(3) . . ?
O12 Nd1 C30 25.6(2) . . ?
O1 Nd1 C30 94.5(3) . . ?
O16 Nd1 C30 129.3(3) . . ?
O2 Nd1 Zn2 99.25(16) . . ?
O11 Nd1 Zn2 118.38(17) . . ?
O15 Nd1 Zn2 37.60(14) . . ?
O14 Nd1 Zn2 95.49(16) . . ?
O18 Nd1 Zn2 58.91(18) . . ?
O13 Nd1 Zn2 122.17(18) . . ?
O12 Nd1 Zn2 80.09(15) . . ?
O1 Nd1 Zn2 161.62(15) . . ?
O16 Nd1 Zn2 37.34(13) . . ?
C30 Nd1 Zn2 100.0(2) . . ?
O2 Nd1 Zn1 36.71(16) . . ?
O11 Nd1 Zn1 165.0(2) . . ?
O15 Nd1 Zn1 98.73(14) . . ?
O14 Nd1 Zn1 90.59(17) . . ?
O18 Nd1 Zn1 54.17(17) . . ?
O13 Nd1 Zn1 112.08(18) . . ?
O12 Nd1 Zn1 119.50(17) . . ?
O1 Nd1 Zn1 100.62(15) . . ?
O16 Nd1 Zn1 34.56(13) . . ?
C30 Nd1 Zn1 116.3(2) . . ?
Zn2 Nd1 Zn1 62.71(3) . . ?
O15 Nd2 O12 73.6(2) . . ?
O15 Nd2 O10 77.6(2) . . ?
O12 Nd2 O10 85.0(3) . . ?
O15 Nd2 O3 66.4(2) . . ?
O12 Nd2 O3 78.7(2) . . ?
O10 Nd2 O3 143.3(2) . . ?
O15 Nd2 O9 78.4(2) . . ?
O12 Nd2 O9 150.6(3) . . ?
O10 Nd2 O9 80.2(3) . . ?
O3 Nd2 O9 98.4(2) . . ?
O15 Nd2 O8 116.0(3) . . ?
O12 Nd2 O8 150.6(3) . . ?
O10 Nd2 O8 123.5(3) . . ?
O3 Nd2 O8 80.5(3) . . ?
O9 Nd2 O8 53.5(3) . . ?
O15 Nd2 O5 133.7(2) . . ?
O12 Nd2 O5 69.6(2) . . ?
O10 Nd2 O5 72.3(3) . . ?
O3 Nd2 O5 129.6(2) . . ?
O9 Nd2 O5 128.1(3) . . ?
O8 Nd2 O5 109.8(3) . . ?
O15 Nd2 O4 126.5(2) . . ?
O12 Nd2 O4 79.3(2) . . ?
O10 Nd2 O4 144.6(2) . . ?
O3 Nd2 O4 63.6(2) . . ?
O9 Nd2 O4 126.0(2) . . ?
O8 Nd2 O4 73.0(3) . . ?
O5 Nd2 O4 72.5(3) . . ?
O15 Nd2 O6 145.5(3) . . ?
O12 Nd2 O6 119.8(3) . . ?
O10 Nd2 O6 72.7(3) . . ?
O3 Nd2 O6 143.6(3) . . ?
O9 Nd2 O6 79.7(3) . . ?
O8 Nd2 O6 69.2(3) . . ?
O5 Nd2 O6 50.6(3) . . ?
O4 Nd2 O6 88.0(3) . . ?
O15 Nd2 C26 98.2(2) . . ?
O12 Nd2 C26 168.7(3) . . ?
O10 Nd2 C26 101.0(3) . . ?
O3 Nd2 C26 90.9(3) . . ?
O9 Nd2 C26 26.2(3) . . ?
O8 Nd2 C26 27.4(3) . . ?
O5 Nd2 C26 121.3(3) . . ?
O4 Nd2 C26 100.3(3) . . ?
O6 Nd2 C26 71.3(3) . . ?
O15 Nd2 N4 145.0(3) . . ?
O12 Nd2 N4 94.6(3) . . ?
O10 Nd2 N4 68.5(3) . . ?
O3 Nd2 N4 144.9(3) . . ?
O9 Nd2 N4 103.3(3) . . ?
O8 Nd2 N4 90.6(3) . . ?
O5 Nd2 N4 25.5(3) . . ?
O4 Nd2 N4 81.3(3) . . ?
O6 Nd2 N4 25.3(3) . . ?
C26 Nd2 N4 96.5(3) . . ?
O15 Nd2 Zn2 33.35(14) . . ?
O12 Nd2 Zn2 78.86(16) . . ?
O10 Nd2 Zn2 110.87(18) . . ?
O3 Nd2 Zn2 33.81(14) . . ?
O9 Nd2 Zn2 82.83(19) . . ?
O8 Nd2 Zn2 95.0(2) . . ?
O5 Nd2 Zn2 147.96(18) . . ?
O4 Nd2 Zn2 97.01(16) . . ?
O6 Nd2 Zn2 161.28(19) . . ?
C26 Nd2 Zn2 90.0(2) . . ?
N4 Nd2 Zn2 173.4(2) . . ?
O16 Zn1 O17 115.9(3) . . ?
O16 Zn1 N1 136.6(3) . . ?
O17 Zn1 N1 107.0(3) . . ?
O16 Zn1 O2 83.1(2) . . ?
O17 Zn1 O2 96.1(3) . . ?
N1 Zn1 O2 86.5(3) . . ?
O16 Zn1 N2 100.9(3) . . ?
O17 Zn1 N2 94.2(3) . . ?
N1 Zn1 N2 81.4(3) . . ?
O2 Zn1 N2 166.0(3) . . ?
O16 Zn1 Nd1 48.91(18) . . ?
O17 Zn1 Nd1 92.1(2) . . ?
N1 Zn1 Nd1 126.2(3) . . ?
O2 Zn1 Nd1 40.80(16) . . ?
N2 Zn1 Nd1 148.1(2) . . ?
O19 Zn2 O16 109.5(3) . . ?
O19 Zn2 O3 109.4(3) . . ?
O16 Zn2 O3 138.1(3) . . ?
O19 Zn2 O15 96.5(2) . . ?
O16 Zn2 O15 84.0(2) . . ?
O3 Zn2 O15 76.6(2) . . ?
O19 Zn2 N3 99.9(3) . . ?
O16 Zn2 N3 97.5(3) . . ?
O3 Zn2 N3 90.8(3) . . ?
O15 Zn2 N3 161.9(3) . . ?
O19 Zn2 Nd1 130.50(18) . . ?
O16 Zn2 Nd1 51.46(17) . . ?
O3 Zn2 Nd1 90.69(18) . . ?
O15 Zn2 Nd1 43.52(16) . . ?
N3 Zn2 Nd1 125.3(2) . . ?
O19 Zn2 Nd2 99.9(2) . . ?
O16 Zn2 Nd2 117.37(17) . . ?
O3 Zn2 Nd2 39.95(16) . . ?
O15 Zn2 Nd2 37.61(16) . . ?
N3 Zn2 Nd2 130.7(2) . . ?
Nd1 Zn2 Nd2 67.20(2) . . ?
C8 N1 C9 118.8(9) . . ?
C8 N1 Zn1 129.2(8) . . ?
C9 N1 Zn1 112.0(7) . . ?
C11 N2 C10 109.3(9) . . ?
C11 N2 Zn1 118.7(7) . . ?
C10 N2 Zn1 101.5(6) . . ?
C13 N3 C12 116.6(8) . . ?
C13 N3 Zn2 122.9(7) . . ?
C12 N3 Zn2 120.4(7) . . ?
O7 N4 O6 122.7(10) . . ?
O7 N4 O5 120.1(11) . . ?
O6 N4 O5 117.2(9) . . ?
O7 N4 Nd2 170.6(11) . . ?
O6 N4 Nd2 59.3(5) . . ?
O5 N4 Nd2 58.4(5) . . ?
C2 O1 C1 116.3(8) . . ?
C2 O1 Nd1 117.4(6) . . ?
C1 O1 Nd1 125.9(6) . . ?
C7 O2 Zn1 129.9(6) . . ?
C7 O2 Nd1 126.2(6) . . ?
Zn1 O2 Nd1 102.5(3) . . ?
C19 O3 Zn2 125.5(6) . . ?
C19 O3 Nd2 124.6(6) . . ?
Zn2 O3 Nd2 106.2(2) . . ?
C18 O4 C20 117.3(9) . . ?
C18 O4 Nd2 117.4(6) . . ?
C20 O4 Nd2 124.8(7) . . ?
N4 O5 Nd2 96.0(7) . . ?
C28 O19 Zn2 129.2(6) . . ?
N4 O6 Nd2 95.4(6) . . ?
C26 O8 Nd2 92.6(6) . . ?
C26 O9 Nd2 94.2(6) . . ?
C24 O10 Nd2 133.6(6) . . ?
C24 O11 Nd1 139.8(7) . . ?
C30 O12 Nd2 160.5(7) . . ?
C30 O12 Nd1 93.1(6) . . ?
Nd2 O12 Nd1 103.8(2) . . ?
C30 O13 Nd1 96.4(6) . . ?
C28 O14 Nd1 134.8(6) 2_666 . ?
Zn2 O15 Nd2 109.0(3) . . ?
Zn2 O15 Nd1 98.9(2) . . ?
Nd2 O15 Nd1 111.4(2) . . ?
Zn1 O16 Zn2 124.3(3) . . ?
Zn1 O16 Nd1 96.5(2) . . ?
Zn2 O16 Nd1 91.2(2) . . ?
C22 O17 Zn1 112.1(6) . . ?
C22 O18 Nd1 144.4(7) . . ?
O1 C2 C3 126.6(10) . . ?
O1 C2 C7 112.1(8) . . ?
C3 C2 C7 121.2(9) . . ?
C2 C3 C4 122.2(11) . . ?
C5 C4 C3 118.2(11) . . ?
C4 C5 C6 122.0(10) . . ?
C5 C6 C7 120.0(10) . . ?
C5 C6 C8 117.2(9) . . ?
C7 C6 C8 122.8(9) . . ?
O2 C7 C6 124.5(9) . . ?
O2 C7 C2 119.1(8) . . ?
C6 C7 C2 116.3(9) . . ?
N1 C8 C6 126.7(10) . . ?
N1 C9 C10 110.8(10) . . ?
N2 C10 C9 106.8(10) . . ?
N2 C11 C12 113.9(10) . . ?
N3 C12 C11 115.0(9) . . ?
N3 C13 C14 128.0(9) . . ?
C19 C14 C15 117.0(10) . . ?
C19 C14 C13 126.5(9) . . ?
C15 C14 C13 116.5(10) . . ?
C16 C15 C14 124.0(12) . . ?
C15 C16 C17 119.4(11) . . ?
C18 C17 C16 117.6(11) . . ?
C19 C18 C17 123.3(10) . . ?
C19 C18 O4 115.0(9) . . ?
C17 C18 O4 121.6(10) . . ?
O3 C19 C18 117.9(9) . . ?
O3 C19 C14 123.5(9) . . ?
C18 C19 C14 118.5(9) . . ?
O18 C22 O17 121.4(9) . . ?
O18 C22 C21 119.7(9) . . ?
O17 C22 C21 118.9(9) . . ?
O11 C24 O10 123.1(9) . . ?
O11 C24 C23 119.1(10) . . ?
O10 C24 C23 117.7(10) . . ?
O9 C26 O8 119.5(9) . . ?
O9 C26 C25 121.3(11) . . ?
O8 C26 C25 119.1(11) . . ?
O9 C26 Nd2 59.7(5) . . ?
O8 C26 Nd2 60.1(5) . . ?
C25 C26 Nd2 177.9(8) . . ?
O14 C28 O19 122.9(8) 2_666 . ?
O14 C28 C27 117.5(8) 2_666 . ?
O19 C28 C27 119.6(8) . . ?
O12 C30 O13 118.2(10) . . ?
O12 C30 C29 120.8(11) . . ?
O13 C30 C29 121.0(10) . . ?
O12 C30 Nd1 61.4(5) . . ?
O13 C30 Nd1 57.7(5) . . ?
C29 C30 Nd1 171.2(8) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.174
_chemical_properties_physical    ', Heat-sensitive'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cluster-2
_database_code_depnum_ccdc_archive 'CCDC 1551285'
_audit_update_record             
;
2017-05-20 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        cluster-2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H128 Br4 N8 Nd8 O77 Zn6'
_chemical_formula_weight         4395.76

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4850(15)
_cell_length_b                   14.9498(16)
_cell_length_c                   20.261(2)
_cell_angle_alpha                69.988(2)
_cell_angle_beta                 75.909(2)
_cell_angle_gamma                89.461(2)
_cell_volume                     3985.4(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    5012
_cell_measurement_theta_min      1.2987
_cell_measurement_theta_max      27.3690

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    4.529
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7650
_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            23649
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13627
_reflns_number_gt                9851
_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.

 Hydrogen atoms in uncoordinated water (H2O) molecules are not added in 
 the structure. 

;

_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)+(0.1083P)²+0.0000P] 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         13627
_refine_ls_number_parameters     883
_refine_ls_number_restraints     599
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.051
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd -0.00110(3) -0.10224(3) 0.95565(2) 0.02818(14) Uani 1 1 d U . .
Nd2 Nd 0.05679(4) -0.05257(4) 0.73001(2) 0.03178(14) Uani 1 1 d U . .
Nd3 Nd -0.24384(3) -0.01898(4) 1.03799(3) 0.03409(15) Uani 1 1 d U . .
Nd4 Nd -0.12487(4) 0.21910(4) 0.85423(3) 0.03462(15) Uani 1 1 d U . .
Zn1 Zn -0.39063(9) -0.07712(12) 1.23203(7) 0.0614(4) Uani 1 1 d U . .
Zn2 Zn 0.33691(13) 0.0188(2) 0.64393(9) 0.1215(10) Uani 1 1 d U . .
Zn3 Zn -0.11605(8) 0.13499(7) 0.69885(5) 0.0320(2) Uani 1 1 d U . .
Br1 Br -0.19333(13) 0.64851(9) 0.53380(8) 0.0890(5) Uani 1 1 d U . .
Br2 Br -0.37574(13) -0.32673(11) 0.75757(15) 0.1207(8) Uani 1 1 d U . .
N1 N -0.0662(6) 0.2208(5) 0.5906(4) 0.0375(18) Uani 1 1 d U . .
N2 N -0.2590(6) 0.1162(6) 0.7010(4) 0.0378(18) Uani 1 1 d U . .
N3 N 0.1999(7) -0.0017(7) 0.7972(5) 0.057(2) Uani 1 1 d U . .
N4 N -0.1072(6) 0.0231(6) 0.8537(4) 0.043(2) Uani 1 1 d U . .
O34 O -0.1792(5) 0.2028(6) 0.4991(4) 0.064(2) Uani 1 1 d DU . .
O35 O -0.3765(6) 0.1836(6) 0.5984(4) 0.062(2) Uani 1 1 d DU . .
O1 O -0.1679(6) 0.3931(5) 0.7813(4) 0.0501(18) Uani 1 1 d U . .
O2 O -0.1118(5) 0.2637(4) 0.7235(3) 0.0387(15) Uani 1 1 d U . .
O3 O -0.0917(4) 0.0026(4) 0.6898(3) 0.0322(14) Uani 1 1 d U . .
O4 O -0.0304(5) -0.1561(5) 0.6765(4) 0.0418(16) Uani 1 1 d U . .
O5 O 0.0122(5) -0.2470(5) 0.9279(4) 0.0460(17) Uani 1 1 d U . .
O6 O 0.0055(6) -0.2139(5) 0.8136(4) 0.0528(19) Uani 1 1 d U . .
O7 O 0.2857(8) 0.0713(9) 0.5611(5) 0.097(3) Uani 1 1 d U . .
O8 O 0.1377(5) 0.0163(6) 0.5989(4) 0.0521(19) Uani 1 1 d U . .
O9 O -0.2766(5) 0.1114(5) 0.9385(3) 0.0408(16) Uani 1 1 d U . .
O10 O -0.2979(5) 0.2287(5) 0.8451(4) 0.0538(19) Uani 1 1 d U . .
O11 O 0.0380(4) 0.1191(4) 0.7073(3) 0.0341(14) Uani 1 1 d U . .
O12 O 0.0383(5) 0.1814(5) 0.7935(4) 0.0460(17) Uani 1 1 d U . .
O13 O -0.1487(4) 0.0839(4) 0.8123(3) 0.0306(13) Uani 1 1 d U . .
O14 O -0.0697(4) -0.0496(4) 0.8428(3) 0.0293(13) Uani 1 1 d U . .
O15 O -0.1034(4) 0.0372(4) 0.9142(3) 0.0300(13) Uani 1 1 d U . .
O16 O -0.0038(5) 0.3556(5) 0.8331(4) 0.0505(18) Uani 1 1 d U . .
O17 O -0.1965(5) 0.2809(5) 0.9551(4) 0.0463(17) Uani 1 1 d U . .
O18 O -0.2587(4) -0.0225(5) 1.1730(3) 0.0416(16) Uani 1 1 d U . .
O19 O -0.0061(5) -0.2253(4) 1.0763(3) 0.0354(14) Uani 1 1 d U . .
O20 O 0.0852(4) 0.0443(4) 0.9450(3) 0.0290(13) Uani 1 1 d U . .
H20A H 0.0885 0.0935 0.8975 0.043 Uiso 1 1 calc R . .
O21 O 0.1645(4) -0.1385(4) 0.9766(3) 0.0340(14) Uani 1 1 d U . .
O22 O 0.1811(6) -0.1612(6) 0.7094(6) 0.072(2) Uani 1 1 d DU . .
O23 O 0.3365(7) -0.1323(12) 0.6876(12) 0.198(8) Uani 1 1 d DU . .
O24 O 0.4675(12) -0.0288(13) 0.5756(9) 0.168(6) Uani 1 1 d U . .
H24F H 0.5166 -0.0116 0.5827 0.201 Uiso 1 1 calc R . .
O25 O -0.3934(5) 0.0339(6) 1.0869(4) 0.059(2) Uani 1 1 d U . .
O26 O -0.4703(6) 0.0274(7) 1.1955(4) 0.069(2) Uani 1 1 d U . .
O27 O 0.1173(4) -0.0466(5) 0.8345(3) 0.0362(15) Uani 1 1 d U . .
O28 O 0.2174(5) 0.0187(5) 0.7277(3) 0.0420(16) Uani 1 1 d U . .
O29 O -0.3068(6) -0.1016(6) 0.9660(4) 0.059(2) Uani 1 1 d U . .
O30 O -0.1739(4) -0.1566(4) 0.9944(3) 0.0362(15) Uani 1 1 d U . .
O31 O 0.4155(7) 0.1003(8) 0.6655(5) 0.089(3) Uani 1 1 d U . .
O32 O -0.3202(7) -0.1714(6) 1.1270(5) 0.076(3) Uani 1 1 d U . .
O33 O -0.4288(7) -0.1983(7) 1.2278(5) 0.080(3) Uani 1 1 d U . .
C1 C -0.2009(12) 0.4609(10) 0.8158(8) 0.088(4) Uani 1 1 d U . .
H1A H -0.1658 0.5218 0.7879 0.132 Uiso 1 1 calc R . .
H1B H -0.1913 0.4393 0.8639 0.132 Uiso 1 1 calc R . .
H1C H -0.2676 0.4672 0.8187 0.132 Uiso 1 1 calc R . .
C2 C -0.1578(7) 0.4207(7) 0.7082(5) 0.041(2) Uani 1 1 d U . .
C3 C -0.1794(8) 0.5077(7) 0.6658(6) 0.050(3) Uani 1 1 d U . .
H3A H -0.2062 0.5515 0.6868 0.059 Uiso 1 1 calc R . .
C4 C -0.1608(8) 0.5294(7) 0.5917(6) 0.051(3) Uani 1 1 d U . .
C5 C -0.1214(8) 0.4658(7) 0.5605(6) 0.050(3) Uani 1 1 d U . .
H5A H -0.1054 0.4832 0.5102 0.060 Uiso 1 1 calc R . .
C6 C -0.1049(7) 0.3758(7) 0.6029(5) 0.042(2) Uani 1 1 d U . .
C7 C -0.1239(7) 0.3489(6) 0.6785(5) 0.036(2) Uani 1 1 d U . .
C8 C -0.0689(7) 0.3091(7) 0.5647(6) 0.046(2) Uani 1 1 d U . .
H8A H -0.0451 0.3368 0.5146 0.055 Uiso 1 1 calc R . .
C9 C -0.0342(8) 0.1734(7) 0.5368(5) 0.045(2) Uani 1 1 d U . .
H9A H -0.0012 0.2206 0.4905 0.054 Uiso 1 1 calc R . .
H9B H 0.0105 0.1272 0.5528 0.054 Uiso 1 1 calc R . .
C10 C -0.1150(8) 0.1247(7) 0.5272(6) 0.053(3) Uani 1 1 d DU . .
H10A H -0.1493 0.0775 0.5731 0.064 Uiso 1 1 calc R . .
H10B H -0.0927 0.0928 0.4925 0.064 Uiso 1 1 calc R . .
C12 C -0.2719(8) 0.1578(11) 0.4950(8) 0.082(4) Uani 1 1 d DU . .
H12A H -0.2665 0.1589 0.4461 0.099 Uiso 1 1 calc R . .
H12B H -0.2840 0.0920 0.5279 0.099 Uiso 1 1 calc R . .
C13 C -0.3483(10) 0.2126(11) 0.5151(4) 0.073(4) Uani 1 1 d DU . .
H13A H -0.4027 0.2004 0.4985 0.088 Uiso 1 1 calc R . .
H13B H -0.3280 0.2802 0.4928 0.088 Uiso 1 1 calc R . .
C15 C -0.3253(8) 0.2515(7) 0.6225(6) 0.057(3) Uani 1 1 d DU . .
H15A H -0.2611 0.2718 0.5917 0.069 Uiso 1 1 calc R . .
H15B H -0.3603 0.3074 0.6216 0.069 Uiso 1 1 calc R . .
C16 C -0.3237(8) 0.1924(8) 0.6984(6) 0.048(3) Uani 1 1 d U . .
H16A H -0.3040 0.2334 0.7215 0.058 Uiso 1 1 calc R . .
H16B H -0.3877 0.1643 0.7256 0.058 Uiso 1 1 calc R . .
C17 C -0.3010(7) 0.0331(7) 0.7129(5) 0.038(2) Uani 1 1 d U . .
H17A H -0.3669 0.0302 0.7198 0.046 Uiso 1 1 calc R . .
C18 C -0.2565(8) -0.0544(7) 0.7166(5) 0.045(2) Uani 1 1 d U . .
C19 C -0.3194(8) -0.1327(8) 0.7297(6) 0.052(3) Uani 1 1 d U . .
H19B H -0.3845 -0.1253 0.7374 0.062 Uiso 1 1 calc R . .
C20 C -0.2881(9) -0.2182(8) 0.7314(7) 0.059(3) Uani 1 1 d U . .
C21 C -0.1916(8) -0.2316(8) 0.7145(6) 0.055(3) Uani 1 1 d U . .
H21B H -0.1701 -0.2906 0.7149 0.067 Uiso 1 1 calc R . .
C22 C -0.1289(7) -0.1533(6) 0.6971(5) 0.037(2) Uani 1 1 d U . .
C23 C -0.1577(7) -0.0646(7) 0.7009(4) 0.034(2) Uani 1 1 d U . .
C24 C 0.0061(9) -0.2446(8) 0.6681(6) 0.055(3) Uani 1 1 d U . .
H24B H -0.0173 -0.2574 0.6316 0.083 Uiso 1 1 calc R . .
H24C H -0.0152 -0.2966 0.7135 0.083 Uiso 1 1 calc R . .
H24D H 0.0746 -0.2376 0.6539 0.083 Uiso 1 1 calc R . .
C25 C 0.1215(10) 0.3569(10) 0.8929(8) 0.080(4) Uani 1 1 d U . .
H25A H 0.1000 0.3820 0.9312 0.121 Uiso 1 1 calc R . .
H25B H 0.1522 0.4078 0.8488 0.121 Uiso 1 1 calc R . .
H25C H 0.1659 0.3100 0.9058 0.121 Uiso 1 1 calc R . .
C26 C 0.0377(8) 0.3113(7) 0.8816(6) 0.045(2) Uani 1 1 d U . .
C27 C -0.4255(9) 0.1073(11) 0.9091(8) 0.076(4) Uani 1 1 d U . .
H27A H -0.4718 0.1316 0.9400 0.114 Uiso 1 1 calc R . .
H27B H -0.4256 0.0394 0.9319 0.114 Uiso 1 1 calc R . .
H27C H -0.4413 0.1212 0.8635 0.114 Uiso 1 1 calc R . .
C28 C -0.3296(7) 0.1529(8) 0.8966(6) 0.044(2) Uani 1 1 d U . .
C29 C 0.1582(10) 0.2378(9) 0.6829(7) 0.072(4) Uani 1 1 d U . .
H29A H 0.1786 0.2765 0.7067 0.108 Uiso 1 1 calc R . .
H29B H 0.1430 0.2781 0.6393 0.108 Uiso 1 1 calc R . .
H29C H 0.2086 0.1995 0.6708 0.108 Uiso 1 1 calc R . .
C30 C 0.0738(7) 0.1756(7) 0.7313(5) 0.036(2) Uani 1 1 d U . .
C31 C -0.2458(10) -0.2315(9) 0.9301(7) 0.065(3) Uani 1 1 d U . .
H31A H -0.1870 -0.2257 0.8941 0.078 Uiso 1 1 calc R . .
H31B H -0.2979 -0.2209 0.9074 0.097 Uiso 1 1 calc R . .
H31C H -0.2553 -0.2944 0.9662 0.097 Uiso 1 1 calc R . .
C32 C -0.2416(8) -0.1602(7) 0.9647(6) 0.043(2) Uani 1 1 d U . .
C33 C 0.1996(10) 0.1021(9) 0.4741(7) 0.066(3) Uani 1 1 d U . .
H33A H 0.1360 0.0889 0.4717 0.099 Uiso 1 1 calc R . .
H33B H 0.2443 0.0757 0.4437 0.099 Uiso 1 1 calc R . .
H33C H 0.2140 0.1699 0.4576 0.099 Uiso 1 1 calc R . .
C34 C 0.2068(9) 0.0577(9) 0.5519(6) 0.052(3) Uani 1 1 d U . .
C35 C -0.0176(12) -0.3779(9) 0.8924(8) 0.081(4) Uani 1 1 d U . .
H35A H -0.0183 -0.4139 0.9419 0.121 Uiso 1 1 calc R . .
H35B H 0.0312 -0.3984 0.8604 0.121 Uiso 1 1 calc R . .
H35C H -0.0786 -0.3883 0.8843 0.121 Uiso 1 1 calc R . .
C36 C 0.0026(8) -0.2721(7) 0.8774(5) 0.042(2) Uani 1 1 d U . .
C37 C -0.4237(17) -0.3140(15) 1.1649(13) 0.143(8) Uani 1 1 d U . .
H37A H -0.3827 -0.3237 1.1233 0.215 Uiso 1 1 calc R . .
H37B H -0.4868 -0.3047 1.1578 0.215 Uiso 1 1 calc R . .
H37C H -0.4262 -0.3691 1.2074 0.215 Uiso 1 1 calc R . .
C38 C -0.3822(10) -0.2205(9) 1.1751(8) 0.068(3) Uani 1 1 d U . .
C39 C -0.5027(11) 0.1511(11) 1.0941(9) 0.088(5) Uani 1 1 d U . .
H39A H -0.4806 0.1724 1.0421 0.132 Uiso 1 1 calc R . .
H39B H -0.4898 0.2016 1.1106 0.132 Uiso 1 1 calc R . .
H39C H -0.5702 0.1339 1.1085 0.132 Uiso 1 1 calc R . .
C40 C -0.4512(8) 0.0648(9) 1.1275(6) 0.051(3) Uani 1 1 d U . .
C41 C -0.2449(9) 0.2413(9) 1.0811(6) 0.054(3) Uani 1 1 d U . .
H41A H -0.2411 0.1880 1.1231 0.081 Uiso 1 1 calc R . .
H41B H -0.3106 0.2515 1.0821 0.081 Uiso 1 1 calc R . .
H41C H -0.2133 0.2975 1.0811 0.081 Uiso 1 1 calc R . .
C42 C -0.1988(7) 0.2217(7) 1.0159(5) 0.036(2) Uani 1 1 d U . .
C43 C 0.247(3) -0.1947(11) 0.719(2) 0.210(14) Uani 1 1 d DU . .
C44 C 0.2721(16) -0.3000(10) 0.748(3) 0.29(3) Uani 1 1 d DU . .
H44A H 0.2149 -0.3418 0.7643 0.435 Uiso 1 1 calc R . .
H44B H 0.3008 -0.3093 0.7876 0.435 Uiso 1 1 calc R . .
H44C H 0.3161 -0.3139 0.7095 0.435 Uiso 1 1 calc R . .
O1W O 0.0627(10) 0.5326(8) 0.7274(7) 0.119(4) Uani 1 1 d DU . .
H1W1 H 0.0917 0.5078 0.7583 0.178 Uiso 1 1 calc R . .
C1W C 0.1153(19) 0.527(2) 0.6581(10) 0.189(12) Uani 1 1 d DU . .
H1W4 H 0.1006 0.5786 0.6193 0.283 Uiso 1 1 calc R . .
H1W5 H 0.0975 0.4673 0.6551 0.283 Uiso 1 1 calc R . .
H1W6 H 0.1826 0.5320 0.6543 0.283 Uiso 1 1 calc R . .
C2W C -0.523(6) 0.466(7) 0.572(5) 0.29(4) Uani 0.50 1 d PDU . .
H2W1 H -0.5482 0.4923 0.5302 0.442 Uiso 0.50 1 d PR . .
H2W2 H -0.5741 0.4419 0.6149 0.442 Uiso 0.50 1 d PR . .
H2W3 H -0.4847 0.4145 0.5663 0.442 Uiso 0.50 1 d PR . .
O2W O -0.465(7) 0.556(7) 0.542(6) 0.44(5) Uani 0.50 1 d PDU . .
H2W6 H -0.4217 0.5565 0.5077 0.533 Uiso 0.50 1 calc PR . .
O3W O 0.525(2) -0.158(2) 0.5990(16) 0.279(13) Uani 1 1 d U . .
O6W O -0.410(6) -0.520(7) 1.008(6) 0.41(5) Uani 0.50 1 d PDU . .
H6W1 H -0.4050 -0.4706 0.9623 0.618 Uiso 0.50 1 d PR . .
O5W O -0.595(5) 0.329(6) 0.561(4) 0.37(4) Uani 0.50 1 d PU . .
C6W C -0.491(8) -0.473(7) 1.034(5) 0.32(5) Uani 0.50 1 d PDU . .
H6W4 H -0.5461 -0.4378 1.0261 0.484 Uiso 0.50 1 d PR . .
H6W5 H -0.4415 -0.4309 1.0336 0.484 Uiso 0.50 1 d PR . .
H6W6 H -0.5084 -0.5245 1.0793 0.484 Uiso 0.50 1 d PR . .


_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 O5 2.410(7) . ?
Nd1 O20 2.451(6) . ?
Nd1 O30 2.487(6) . ?
Nd1 O19 2.491(6) . ?
Nd1 O27 2.498(6) . ?
Nd1 O20 2.504(6) 2_557 ?
Nd1 O21 2.558(6) . ?
Nd1 O15 2.568(6) . ?
Nd1 O14 2.588(6) . ?
Nd1 N4 2.998(8) . ?
Nd1 Nd3 3.8959(7) . ?
Nd1 Nd1 4.0453(10) 2_557 ?
Nd2 O6 2.422(7) . ?
Nd2 O22 2.469(8) . ?
Nd2 O8 2.474(7) . ?
Nd2 O11 2.473(6) . ?
Nd2 O27 2.508(6) . ?
Nd2 O3 2.517(6) . ?
Nd2 O28 2.551(7) . ?
Nd2 O14 2.571(6) . ?
Nd2 O4 2.649(7) . ?
Nd2 N3 2.974(11) . ?
Nd3 O25 2.400(7) . ?
Nd3 O20 2.413(6) 2_557 ?
Nd3 O9 2.417(6) . ?
Nd3 O32 2.435(8) . ?
Nd3 O21 2.522(6) 2_557 ?
Nd3 O29 2.527(8) . ?
Nd3 O30 2.609(7) . ?
Nd3 O18 2.674(6) . ?
Nd3 O15 2.690(6) . ?
Nd3 C32 2.963(11) . ?
Nd3 Nd1 4.0487(8) 2_557 ?
Nd4 O2 2.459(6) . ?
Nd4 O13 2.502(6) . ?
Nd4 O17 2.519(7) . ?
Nd4 O12 2.539(7) . ?
Nd4 O16 2.555(7) . ?
Nd4 O10 2.557(7) . ?
Nd4 O9 2.588(7) . ?
Nd4 O15 2.622(6) . ?
Nd4 O19 2.642(6) 2_557 ?
Nd4 O1 2.668(6) . ?
Nd4 N4 2.943(9) . ?
Nd4 C28 2.957(11) . ?
Zn1 O31 1.924(9) 2_557 ?
Zn1 O33 1.935(10) . ?
Zn1 O26 1.977(9) . ?
Zn1 O18 2.000(7) . ?
Zn2 O31 1.899(10) . ?
Zn2 O7 1.917(10) . ?
Zn2 O28 2.109(6) . ?
Zn2 O23 2.125(17) . ?
Zn2 O24 2.318(17) . ?
Zn3 O3 2.069(6) . ?
Zn3 N1 2.074(8) . ?
Zn3 N2 2.079(8) . ?
Zn3 O13 2.089(6) . ?
Zn3 O2 2.152(6) . ?
Zn3 O11 2.283(6) . ?
Br1 C4 1.895(10) . ?
Br2 C20 1.909(12) . ?
N1 C8 1.246(12) . ?
N1 C9 1.478(12) . ?
N2 C17 1.307(13) . ?
N2 C16 1.463(13) . ?
N3 O18 1.274(12) 2_557 ?
N3 O28 1.294(11) . ?
N3 O27 1.297(11) . ?
N4 O13 1.267(9) . ?
N4 O14 1.273(10) . ?
N4 O15 1.327(10) . ?
O34 C10 1.528(5) . ?
O34 C12 1.540(5) . ?
O35 C15 1.533(5) . ?
O35 C13 1.538(5) . ?
O1 C2 1.365(12) . ?
O1 C1 1.435(14) . ?
O2 C7 1.327(10) . ?
O3 C23 1.316(11) . ?
O4 C22 1.391(11) . ?
O4 C24 1.467(12) . ?
O5 C36 1.240(12) . ?
O6 C36 1.279(12) . ?
O7 C34 1.231(14) . ?
O8 C34 1.199(13) . ?
O9 C28 1.282(11) . ?
O10 C28 1.245(12) . ?
O11 C30 1.276(12) . ?
O12 C30 1.273(11) . ?
O16 C26 1.265(12) . ?
O17 C42 1.240(11) . ?
O18 N3 1.274(12) 2_557 ?
O19 C26 1.288(12) 2_557 ?
O19 Nd4 2.642(6) 2_557 ?
O20 Nd3 2.413(6) 2_557 ?
O20 Nd1 2.503(6) 2_557 ?
O20 H20A 0.9800 . ?
O21 C42 1.309(11) 2_557 ?
O21 Nd3 2.522(6) 2_557 ?
O22 C43 1.11(3) . ?
O23 C43 1.47(3) . ?
O24 H24F 0.8200 . ?
O25 C40 1.228(13) . ?
O26 C40 1.257(13) . ?
O29 C32 1.284(13) . ?
O30 C32 1.279(12) . ?
O31 Zn1 1.924(9) 2_557 ?
O32 C38 1.180(14) . ?
O33 C38 1.262(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.374(13) . ?
C2 C7 1.430(14) . ?
C3 C4 1.379(16) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(16) . ?
C5 C6 1.382(14) . ?
C5 H5A 0.9300 . ?
C6 C7 1.400(14) . ?
C6 C8 1.478(15) . ?
C8 H8A 0.9300 . ?
C9 C10 1.469(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.432(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.493(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.440(14) . ?
C17 H17A 0.9300 . ?
C18 C19 1.399(15) . ?
C18 C23 1.407(14) . ?
C19 C20 1.345(16) . ?
C19 H19B 0.9300 . ?
C20 C21 1.386(16) . ?
C21 C22 1.378(15) . ?
C21 H21B 0.9300 . ?
C22 C23 1.408(13) . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C25 C26 1.499(16) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O19 1.288(12) 2_557 ?
C27 C28 1.479(16) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.461(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C32 1.472(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C34 1.516(16) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 C36 1.523(16) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 C38 1.62(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 C40 1.520(17) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 C42 1.452(14) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O21 1.309(11) 2_557 ?
C43 C44 1.552(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O1W C1W 1.454(5) . ?
O1W H1W1 0.8200 . ?
C1W H1W4 0.9600 . ?
C1W H1W5 0.9600 . ?
C1W H1W6 0.9600 . ?
C2W O2W 1.450(5) . ?
C2W H2W1 0.9600 . ?
C2W H2W2 0.9600 . ?
C2W H2W3 0.9600 . ?
O2W H2W6 0.8200 . ?
O6W C6W 1.450(5) . ?
O6W C6W 1.85(10) 2_447 ?
O6W H6W1 0.9600 . ?
C6W O6W 1.85(10) 2_447 ?
C6W C6W 1.9(2) 2_447 ?
C6W H6W4 0.9600 . ?
C6W H6W5 0.9600 . ?
C6W H6W6 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
O5 Nd1 O20 145.1(2) . . ?
O5 Nd1 O30 82.0(2) . . ?
O20 Nd1 O30 132.5(2) . . ?
O5 Nd1 O19 77.9(2) . . ?
O20 Nd1 O19 108.70(19) . . ?
O30 Nd1 O19 81.1(2) . . ?
O5 Nd1 O27 78.6(2) . . ?
O20 Nd1 O27 72.9(2) . . ?
O30 Nd1 O27 132.5(2) . . ?
O19 Nd1 O27 134.8(2) . . ?
O5 Nd1 O20 139.8(2) . 2_557 ?
O20 Nd1 O20 70.5(2) . 2_557 ?
O30 Nd1 O20 70.0(2) . 2_557 ?
O19 Nd1 O20 69.99(19) . 2_557 ?
O27 Nd1 O20 141.5(2) . 2_557 ?
O5 Nd1 O21 82.3(2) . . ?
O20 Nd1 O21 70.20(19) . . ?
O30 Nd1 O21 146.43(19) . . ?
O19 Nd1 O21 66.7(2) . . ?
O27 Nd1 O21 72.2(2) . . ?
O20 Nd1 O21 105.48(19) 2_557 . ?
O5 Nd1 O15 129.1(2) . . ?
O20 Nd1 O15 72.17(19) . . ?
O30 Nd1 O15 68.5(2) . . ?
O19 Nd1 O15 132.86(19) . . ?
O27 Nd1 O15 91.60(19) . . ?
O20 Nd1 O15 66.23(17) 2_557 . ?
O21 Nd1 O15 141.9(2) . . ?
O5 Nd1 O14 80.9(2) . . ?
O20 Nd1 O14 103.22(18) . . ?
O30 Nd1 O14 71.02(19) . . ?
O19 Nd1 O14 147.0(2) . . ?
O27 Nd1 O14 63.37(19) . . ?
O20 Nd1 O14 114.39(18) 2_557 . ?
O21 Nd1 O14 134.72(19) . . ?
O15 Nd1 O14 51.08(18) . . ?
O5 Nd1 N4 105.0(2) . . ?
O20 Nd1 N4 87.0(2) . . ?
O30 Nd1 N4 68.6(2) . . ?
O19 Nd1 N4 148.6(2) . . ?
O27 Nd1 N4 75.3(2) . . ?
O20 Nd1 N4 91.2(2) 2_557 . ?
O21 Nd1 N4 144.5(2) . . ?
O15 Nd1 N4 26.1(2) . . ?
O14 Nd1 N4 25.0(2) . . ?
O5 Nd1 Nd3 123.28(18) . . ?
O20 Nd1 Nd3 91.41(13) . . ?
O30 Nd1 Nd3 41.31(15) . . ?
O19 Nd1 Nd3 90.18(15) . . ?
O27 Nd1 Nd3 134.91(15) . . ?
O20 Nd1 Nd3 36.79(13) 2_557 . ?
O21 Nd1 Nd3 142.20(14) . . ?
O15 Nd1 Nd3 43.42(13) . . ?
O14 Nd1 Nd3 80.58(13) . . ?
N4 Nd1 Nd3 61.65(16) . . ?
O5 Nd1 Nd1 165.85(16) . 2_557 ?
O20 Nd1 Nd1 35.69(13) . 2_557 ?
O30 Nd1 Nd1 101.42(15) . 2_557 ?
O19 Nd1 Nd1 88.99(14) . 2_557 ?
O27 Nd1 Nd1 107.81(15) . 2_557 ?
O20 Nd1 Nd1 34.83(14) 2_557 2_557 ?
O21 Nd1 Nd1 87.71(14) . 2_557 ?
O15 Nd1 Nd1 64.22(13) . 2_557 ?
O14 Nd1 Nd1 113.21(13) . 2_557 ?
N4 Nd1 Nd1 88.94(18) . 2_557 ?
Nd3 Nd1 Nd1 61.271(14) . 2_557 ?
O6 Nd2 O22 69.8(3) . . ?
O6 Nd2 O8 133.6(3) . . ?
O22 Nd2 O8 74.9(3) . . ?
O6 Nd2 O11 145.6(2) . . ?
O22 Nd2 O11 140.4(2) . . ?
O8 Nd2 O11 79.4(2) . . ?
O6 Nd2 O27 80.7(2) . . ?
O22 Nd2 O27 88.3(3) . . ?
O8 Nd2 O27 127.7(2) . . ?
O11 Nd2 O27 84.0(2) . . ?
O6 Nd2 O3 102.5(2) . . ?
O22 Nd2 O3 138.1(3) . . ?
O8 Nd2 O3 84.4(2) . . ?
O11 Nd2 O3 66.58(19) . . ?
O27 Nd2 O3 132.2(2) . . ?
O6 Nd2 O28 117.1(2) . . ?
O22 Nd2 O28 70.8(3) . . ?
O8 Nd2 O28 76.5(2) . . ?
O11 Nd2 O28 74.3(2) . . ?
O27 Nd2 O28 51.24(19) . . ?
O3 Nd2 O28 138.9(2) . . ?
O6 Nd2 O14 69.9(2) . . ?
O22 Nd2 O14 133.7(3) . . ?
O8 Nd2 O14 151.4(2) . . ?
O11 Nd2 O14 75.68(19) . . ?
O27 Nd2 O14 63.48(19) . . ?
O3 Nd2 O14 72.92(18) . . ?
O28 Nd2 O14 109.51(19) . . ?
O6 Nd2 O4 66.6(2) . . ?
O22 Nd2 O4 79.7(3) . . ?
O8 Nd2 O4 78.5(2) . . ?
O11 Nd2 O4 123.89(19) . . ?
O27 Nd2 O4 147.3(2) . . ?
O3 Nd2 O4 60.44(19) . . ?
O28 Nd2 O4 145.2(2) . . ?
O14 Nd2 O4 104.0(2) . . ?
O6 Nd2 N3 99.6(3) . . ?
O22 Nd2 N3 78.8(3) . . ?
O8 Nd2 N3 102.1(3) . . ?
O11 Nd2 N3 77.7(2) . . ?
O27 Nd2 N3 25.6(2) . . ?
O3 Nd2 N3 142.0(2) . . ?
O28 Nd2 N3 25.6(2) . . ?
O14 Nd2 N3 86.3(2) . . ?
O4 Nd2 N3 157.5(2) . . ?
O25 Nd3 O20 142.2(2) . 2_557 ?
O25 Nd3 O9 74.1(2) . . ?
O20 Nd3 O9 122.8(2) 2_557 . ?
O25 Nd3 O32 81.0(3) . . ?
O20 Nd3 O32 96.7(3) 2_557 . ?
O9 Nd3 O32 139.1(3) . . ?
O25 Nd3 O21 88.2(3) . 2_557 ?
O20 Nd3 O21 71.40(19) 2_557 2_557 ?
O9 Nd3 O21 67.9(2) . 2_557 ?
O32 Nd3 O21 143.7(3) . 2_557 ?
O25 Nd3 O29 96.5(3) . . ?
O20 Nd3 O29 119.5(2) 2_557 . ?
O9 Nd3 O29 76.3(2) . . ?
O32 Nd3 O29 75.0(3) . . ?
O21 Nd3 O29 141.0(2) 2_557 . ?
O25 Nd3 O30 141.1(3) . . ?
O20 Nd3 O30 69.39(19) 2_557 . ?
O9 Nd3 O30 110.9(2) . . ?
O32 Nd3 O30 70.9(3) . . ?
O21 Nd3 O30 130.14(19) 2_557 . ?
O29 Nd3 O30 51.0(2) . . ?
O25 Nd3 O18 68.4(2) . . ?
O20 Nd3 O18 75.43(19) 2_557 . ?
O9 Nd3 O18 126.8(2) . . ?
O32 Nd3 O18 69.3(3) . . ?
O21 Nd3 O18 74.5(2) 2_557 . ?
O29 Nd3 O18 142.9(2) . . ?
O30 Nd3 O18 122.1(2) . . ?
O25 Nd3 O15 138.2(2) . . ?
O20 Nd3 O15 65.51(18) 2_557 . ?
O9 Nd3 O15 64.52(19) . . ?
O32 Nd3 O15 135.8(3) . . ?
O21 Nd3 O15 71.49(19) 2_557 . ?
O29 Nd3 O15 79.7(2) . . ?
O30 Nd3 O15 64.93(18) . . ?
O18 Nd3 O15 134.36(18) . . ?
O25 Nd3 C32 119.4(3) . . ?
O20 Nd3 C32 94.6(3) 2_557 . ?
O9 Nd3 C32 94.0(3) . . ?
O32 Nd3 C32 70.7(3) . . ?
O21 Nd3 C32 142.3(2) 2_557 . ?
O29 Nd3 C32 25.5(3) . . ?
O30 Nd3 C32 25.5(2) . . ?
O18 Nd3 C32 137.1(2) . . ?
O15 Nd3 C32 70.9(2) . . ?
O25 Nd3 Nd1 179.12(19) . . ?
O20 Nd3 Nd1 38.41(14) 2_557 . ?
O9 Nd3 Nd1 105.07(15) . . ?
O32 Nd3 Nd1 99.7(2) . . ?
O21 Nd3 Nd1 91.58(13) 2_557 . ?
O29 Nd3 Nd1 83.10(18) . . ?
O30 Nd3 Nd1 39.00(14) . . ?
O18 Nd3 Nd1 112.33(14) . . ?
O15 Nd3 Nd1 41.00(12) . . ?
C32 Nd3 Nd1 60.4(2) . . ?
O25 Nd3 Nd1 118.9(2) . 2_557 ?
O20 Nd3 Nd1 33.95(14) 2_557 2_557 ?
O9 Nd3 Nd1 97.49(16) . 2_557 ?
O32 Nd3 Nd1 123.1(2) . 2_557 ?
O21 Nd3 Nd1 37.46(13) 2_557 2_557 ?
O29 Nd3 Nd1 141.12(19) . 2_557 ?
O30 Nd3 Nd1 99.09(14) . 2_557 ?
O18 Nd3 Nd1 70.91(14) . 2_557 ?
O15 Nd3 Nd1 63.54(12) . 2_557 ?
C32 Nd3 Nd1 121.5(2) . 2_557 ?
Nd1 Nd3 Nd1 61.184(15) . 2_557 ?
O2 Nd4 O13 64.45(19) . . ?
O2 Nd4 O17 138.0(2) . . ?
O13 Nd4 O17 140.6(2) . . ?
O2 Nd4 O12 71.4(2) . . ?
O13 Nd4 O12 72.1(2) . . ?
O17 Nd4 O12 138.0(2) . . ?
O2 Nd4 O16 92.3(2) . . ?
O13 Nd4 O16 141.9(2) . . ?
O17 Nd4 O16 76.9(2) . . ?
O12 Nd4 O16 71.9(2) . . ?
O2 Nd4 O10 75.9(2) . . ?
O13 Nd4 O10 77.4(2) . . ?
O17 Nd4 O10 79.5(2) . . ?
O12 Nd4 O10 142.4(2) . . ?
O16 Nd4 O10 128.2(2) . . ?
O2 Nd4 O9 115.0(2) . . ?
O13 Nd4 O9 70.1(2) . . ?
O17 Nd4 O9 70.6(2) . . ?
O12 Nd4 O9 132.3(2) . . ?
O16 Nd4 O9 147.1(2) . . ?
O10 Nd4 O9 50.2(2) . . ?
O2 Nd4 O15 111.65(19) . . ?
O13 Nd4 O15 50.82(17) . . ?
O17 Nd4 O15 107.56(19) . . ?
O12 Nd4 O15 70.5(2) . . ?
O16 Nd4 O15 124.9(2) . . ?
O10 Nd4 O15 106.0(2) . . ?
O9 Nd4 O15 63.3(2) . . ?
O2 Nd4 O19 130.5(2) . 2_557 ?
O13 Nd4 O19 122.88(18) . 2_557 ?
O17 Nd4 O19 71.6(2) . 2_557 ?
O12 Nd4 O19 67.0(2) . 2_557 ?
O16 Nd4 O19 50.1(2) . 2_557 ?
O10 Nd4 O19 150.5(2) . 2_557 ?
O9 Nd4 O19 112.64(19) . 2_557 ?
O15 Nd4 O19 78.40(18) . 2_557 ?
O2 Nd4 O1 61.1(2) . . ?
O13 Nd4 O1 119.3(2) . . ?
O17 Nd4 O1 77.9(2) . . ?
O12 Nd4 O1 111.9(2) . . ?
O16 Nd4 O1 64.8(2) . . ?
O10 Nd4 O1 65.4(2) . . ?
O9 Nd4 O1 111.4(2) . . ?
O15 Nd4 O1 169.4(2) . . ?
O19 Nd4 O1 112.2(2) 2_557 . ?
O2 Nd4 N4 85.2(2) . . ?
O13 Nd4 N4 25.29(19) . . ?
O17 Nd4 N4 131.2(2) . . ?
O12 Nd4 N4 63.3(2) . . ?
O16 Nd4 N4 133.5(2) . . ?
O10 Nd4 N4 96.2(2) . . ?
O9 Nd4 N4 70.0(2) . . ?
O15 Nd4 N4 26.80(19) . . ?
O19 Nd4 N4 98.8(2) 2_557 . ?
O1 Nd4 N4 144.1(2) . . ?
O2 Nd4 C28 93.7(3) . . ?
O13 Nd4 C28 69.5(3) . . ?
O17 Nd4 C28 76.1(3) . . ?
O12 Nd4 C28 141.5(3) . . ?
O16 Nd4 C28 145.7(3) . . ?
O10 Nd4 C28 24.8(2) . . ?
O9 Nd4 C28 25.6(2) . . ?
O15 Nd4 C28 83.6(2) . . ?
O19 Nd4 C28 135.8(2) 2_557 . ?
O1 Nd4 C28 89.0(3) . . ?
N4 Nd4 C28 80.6(3) . . ?
O31 Zn1 O33 103.9(5) 2_557 . ?
O31 Zn1 O26 105.0(4) 2_557 . ?
O33 Zn1 O26 114.4(4) . . ?
O31 Zn1 O18 115.7(3) 2_557 . ?
O33 Zn1 O18 115.0(4) . . ?
O26 Zn1 O18 102.9(3) . . ?
O31 Zn2 O7 118.7(5) . . ?
O31 Zn2 O28 93.7(4) . . ?
O7 Zn2 O28 100.3(4) . . ?
O31 Zn2 O23 121.7(6) . . ?
O7 Zn2 O23 117.2(7) . . ?
O28 Zn2 O23 91.7(5) . . ?
O31 Zn2 O24 92.2(6) . . ?
O7 Zn2 O24 91.4(5) . . ?
O28 Zn2 O24 162.4(5) . . ?
O23 Zn2 O24 71.1(6) . . ?
O3 Zn3 N1 99.5(3) . . ?
O3 Zn3 N2 90.8(3) . . ?
N1 Zn3 N2 98.5(3) . . ?
O3 Zn3 O13 94.8(2) . . ?
N1 Zn3 O13 162.6(3) . . ?
N2 Zn3 O13 91.1(3) . . ?
O3 Zn3 O2 164.7(2) . . ?
N1 Zn3 O2 86.6(3) . . ?
N2 Zn3 O2 102.3(3) . . ?
O13 Zn3 O2 77.2(2) . . ?
O3 Zn3 O11 77.9(2) . . ?
N1 Zn3 O11 89.4(3) . . ?
N2 Zn3 O11 167.1(3) . . ?
O13 Zn3 O11 84.0(2) . . ?
O2 Zn3 O11 88.2(2) . . ?
C8 N1 C9 115.4(8) . . ?
C8 N1 Zn3 126.4(7) . . ?
C9 N1 Zn3 117.8(6) . . ?
C17 N2 C16 114.2(8) . . ?
C17 N2 Zn3 122.9(6) . . ?
C16 N2 Zn3 122.6(7) . . ?
O18 N3 O28 122.6(9) 2_557 . ?
O18 N3 O27 122.2(9) 2_557 . ?
O28 N3 O27 115.2(9) . . ?
O18 N3 Nd2 177.5(7) 2_557 . ?
O28 N3 Nd2 58.6(5) . . ?
O27 N3 Nd2 56.7(5) . . ?
O13 N4 O14 126.3(8) . . ?
O13 N4 O15 116.2(8) . . ?
O14 N4 O15 117.6(7) . . ?
O13 N4 Nd4 57.5(4) . . ?
O14 N4 Nd4 159.9(6) . . ?
O15 N4 Nd4 63.0(4) . . ?
O13 N4 Nd1 173.5(6) . . ?
O14 N4 Nd1 59.2(4) . . ?
O15 N4 Nd1 58.6(4) . . ?
Nd4 N4 Nd1 116.0(3) . . ?
C10 O34 C12 110.1(9) . . ?
C15 O35 C13 111.0(9) . . ?
C2 O1 C1 117.5(9) . . ?
C2 O1 Nd4 119.9(6) . . ?
C1 O1 Nd4 122.6(7) . . ?
C7 O2 Zn3 123.2(6) . . ?
C7 O2 Nd4 126.5(6) . . ?
Zn3 O2 Nd4 108.4(2) . . ?
C23 O3 Zn3 125.9(6) . . ?
C23 O3 Nd2 116.4(5) . . ?
Zn3 O3 Nd2 108.7(2) . . ?
C22 O4 C24 117.4(8) . . ?
C22 O4 Nd2 110.9(5) . . ?
C24 O4 Nd2 122.1(6) . . ?
C36 O5 Nd1 136.4(6) . . ?
C36 O6 Nd2 143.9(7) . . ?
C34 O7 Zn2 131.4(9) . . ?
C34 O8 Nd2 148.9(7) . . ?
C28 O9 Nd3 152.5(7) . . ?
C28 O9 Nd4 93.5(6) . . ?
Nd3 O9 Nd4 112.9(2) . . ?
C28 O10 Nd4 95.9(6) . . ?
C30 O11 Zn3 117.7(6) . . ?
C30 O11 Nd2 129.7(5) . . ?
Zn3 O11 Nd2 103.5(2) . . ?
C30 O12 Nd4 133.2(6) . . ?
N4 O13 Zn3 128.4(5) . . ?
N4 O13 Nd4 97.2(5) . . ?
Zn3 O13 Nd4 108.9(2) . . ?
N4 O14 Nd2 127.3(5) . . ?
N4 O14 Nd1 95.8(5) . . ?
Nd2 O14 Nd1 110.6(2) . . ?
N4 O15 Nd1 95.3(5) . . ?
N4 O15 Nd4 90.2(5) . . ?
Nd1 O15 Nd4 152.2(3) . . ?
N4 O15 Nd3 124.8(5) . . ?
Nd1 O15 Nd3 95.58(18) . . ?
Nd4 O15 Nd3 103.55(19) . . ?
C26 O16 Nd4 97.5(6) . . ?
C42 O17 Nd4 112.3(6) . . ?
N3 O18 Zn1 119.8(6) 2_557 . ?
N3 O18 Nd3 132.7(6) 2_557 . ?
Zn1 O18 Nd3 107.5(2) . . ?
C26 O19 Nd1 143.8(6) 2_557 . ?
C26 O19 Nd4 92.8(6) 2_557 2_557 ?
Nd1 O19 Nd4 121.1(2) . 2_557 ?
Nd3 O20 Nd1 112.7(2) 2_557 . ?
Nd3 O20 Nd1 104.8(2) 2_557 2_557 ?
Nd1 O20 Nd1 109.5(2) . 2_557 ?
Nd3 O20 H20A 109.9 2_557 . ?
Nd1 O20 H20A 109.9 . . ?
Nd1 O20 H20A 109.9 2_557 . ?
C42 O21 Nd3 130.6(5) 2_557 2_557 ?
C42 O21 Nd1 123.2(6) 2_557 . ?
Nd3 O21 Nd1 105.7(2) 2_557 . ?
C43 O22 Nd2 151(2) . . ?
C43 O23 Zn2 121.9(8) . . ?
Zn2 O24 H24F 109.5 . . ?
C40 O25 Nd3 157.4(7) . . ?
C40 O26 Zn1 114.5(8) . . ?
N3 O27 Nd1 145.7(6) . . ?
N3 O27 Nd2 97.7(6) . . ?
Nd1 O27 Nd2 115.8(2) . . ?
N3 O28 Zn2 135.8(6) . . ?
N3 O28 Nd2 95.8(6) . . ?
Zn2 O28 Nd2 118.0(3) . . ?
C32 O29 Nd3 96.6(6) . . ?
C32 O30 Nd1 138.1(6) . . ?
C32 O30 Nd3 92.9(6) . . ?
Nd1 O30 Nd3 99.7(2) . . ?
Zn2 O31 Zn1 112.9(5) . 2_557 ?
C38 O32 Nd3 154.0(10) . . ?
C38 O33 Zn1 117.1(9) . . ?
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 C3 124.7(9) . . ?
O1 C2 C7 113.6(8) . . ?
C3 C2 C7 121.7(9) . . ?
C2 C3 C4 119.3(10) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 120.8(10) . . ?
C5 C4 Br1 120.2(8) . . ?
C3 C4 Br1 119.0(9) . . ?
C4 C5 C6 120.6(10) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C7 121.2(10) . . ?
C5 C6 C8 116.8(9) . . ?
C7 C6 C8 122.0(9) . . ?
O2 C7 C6 125.3(9) . . ?
O2 C7 C2 118.5(8) . . ?
C6 C7 C2 116.2(8) . . ?
N1 C8 C6 128.7(10) . . ?
N1 C8 H8A 115.6 . . ?
C6 C8 H8A 115.6 . . ?
C10 C9 N1 111.5(9) . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N1 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 O34 105.9(8) . . ?
C9 C10 H10A 110.6 . . ?
O34 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
O34 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C13 C12 O34 107.8(11) . . ?
C13 C12 H12A 110.2 . . ?
O34 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
O34 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C12 C13 O35 108.6(10) . . ?
C12 C13 H13A 110.0 . . ?
O35 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
O35 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C16 C15 O35 103.5(8) . . ?
C16 C15 H15A 111.1 . . ?
O35 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
O35 C15 H15B 111.1 . . ?
H15A C15 H15B 109.0 . . ?
N2 C16 C15 112.6(9) . . ?
N2 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N2 C17 C18 127.2(9) . . ?
N2 C17 H17A 116.4 . . ?
C18 C17 H17A 116.4 . . ?
C19 C18 C23 118.8(10) . . ?
C19 C18 C17 114.8(9) . . ?
C23 C18 C17 126.1(10) . . ?
C20 C19 C18 121.8(10) . . ?
C20 C19 H19B 119.1 . . ?
C18 C19 H19B 119.1 . . ?
C19 C20 C21 121.7(11) . . ?
C19 C20 Br2 121.0(9) . . ?
C21 C20 Br2 117.2(9) . . ?
C22 C21 C20 116.8(11) . . ?
C22 C21 H21B 121.6 . . ?
C20 C21 H21B 121.6 . . ?
C21 C22 O4 122.6(9) . . ?
C21 C22 C23 123.7(10) . . ?
O4 C22 C23 113.7(8) . . ?
O3 C23 C18 124.5(9) . . ?
O3 C23 C22 118.7(8) . . ?
C18 C23 C22 116.8(9) . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C24 H24D 109.5 . . ?
H24B C24 H24D 109.5 . . ?
H24C C24 H24D 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O16 C26 O19 119.3(10) . 2_557 ?
O16 C26 C25 121.8(10) . . ?
O19 C26 C25 118.8(10) 2_557 . ?
O16 C26 Nd4 57.7(5) . . ?
O19 C26 Nd4 61.7(5) 2_557 . ?
C25 C26 Nd4 177.8(9) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C28 O9 119.3(10) . . ?
O10 C28 C27 121.8(9) . . ?
O9 C28 C27 118.9(10) . . ?
O10 C28 Nd4 59.3(5) . . ?
O9 C28 Nd4 60.9(5) . . ?
C27 C28 Nd4 168.4(9) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O12 C30 O11 123.3(9) . . ?
O12 C30 C29 119.6(10) . . ?
O11 C30 C29 117.1(9) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O30 C32 O29 119.4(10) . . ?
O30 C32 C31 120.6(10) . . ?
O29 C32 C31 120.0(10) . . ?
O30 C32 Nd3 61.6(5) . . ?
O29 C32 Nd3 57.9(5) . . ?
C31 C32 Nd3 177.0(8) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O8 C34 O7 125.3(11) . . ?
O8 C34 C33 119.8(11) . . ?
O7 C34 C33 114.8(11) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 O6 123.8(9) . . ?
O5 C36 C35 118.7(9) . . ?
O6 C36 C35 117.4(10) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O32 C38 O33 125.0(14) . . ?
O32 C38 C37 117.0(14) . . ?
O33 C38 C37 117.0(13) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O25 C40 O26 122.7(11) . . ?
O25 C40 C39 118.7(11) . . ?
O26 C40 C39 118.6(11) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O17 C42 O21 121.4(9) . 2_557 ?
O17 C42 C41 120.3(9) . . ?
O21 C42 C41 118.2(9) 2_557 . ?
O22 C43 O23 116.8(12) . . ?
O22 C43 C44 133(3) . . ?
O23 C43 C44 108.8(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1W O1W H1W1 109.5 . . ?
O1W C1W H1W4 109.5 . . ?
O1W C1W H1W5 109.5 . . ?
H1W4 C1W H1W5 109.5 . . ?
O1W C1W H1W6 109.5 . . ?
H1W4 C1W H1W6 109.5 . . ?
H1W5 C1W H1W6 109.5 . . ?
O2W C2W H2W1 84.1 . . ?
O2W C2W H2W2 128.8 . . ?
H2W1 C2W H2W2 109.5 . . ?
O2W C2W H2W3 111.6 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 109.5 . . ?
C2W O2W H2W6 109.5 . . ?
C6W O6W C6W 68(8) . 2_447 ?
C6W O6W H6W1 84.1 . . ?
C6W O6W H6W1 65.8 2_447 . ?
O6W C6W O6W 112(8) . 2_447 ?
O6W C6W C6W 66(6) . 2_447 ?
O6W C6W C6W 46(3) 2_447 2_447 ?
O6W C6W H6W4 151.2 . . ?
O6W C6W H6W4 44.2 2_447 . ?
C6W C6W H6W4 88.3 2_447 . ?
O6W C6W H6W5 81.4 . . ?
O6W C6W H6W5 144.0 2_447 . ?
C6W C6W H6W5 133.2 2_447 . ?
H6W4 C6W H6W5 109.5 . . ?
O6W C6W H6W6 90.6 . . ?
O6W C6W H6W6 103.7 2_447 . ?
C6W C6W H6W6 104.1 2_447 . ?
H6W4 C6W H6W6 109.5 . . ?
H6W5 C6W H6W6 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.247
_chemical_properties_physical    ', Heat-sensitive'
_exptl_crystal_preparation       ', Luminescent'
