#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/60/7116069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7116069
loop_
_publ_author_name
'Xiaoping Yang'
'Zongping Li'
'Shiqing Wang'
'Shaoming Huang'
'Desmond Schipper'
'Richard A. Jones'
_publ_section_title
;
 Self-assembly of NIR luminescent 30-metal drum-like and 12-metal
 rectangular d-f nanoclusters with long-chain Schiff base ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              15569
_journal_paper_doi               10.1039/C4cc07174C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'2(C84 H112 Br4 Nd4 N4 O52 Zn8), 4(C4 H10 O), C2 H7 O, 2(C2 H6 O), C4 H16 O6'
_chemical_formula_sum            'C194 H299 Br8 N8 Nd8 O117 Zn16'
_chemical_formula_weight         7454.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.503(6)
_cell_length_b                   16.362(3)
_cell_length_c                   33.940(7)
_cell_measurement_reflns_used    11551
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.1048
_cell_measurement_theta_min      1.5618
_cell_volume                     15270(5)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_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.
;
_diffrn_ambient_temperature      223(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            42384
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.690
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.632781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7390
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.393
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         13167
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1553P)²+109.5610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2653
_reflns_number_gt                10026
_reflns_number_total             13167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07174c2.cif
_cod_data_source_block           complex-1
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7116069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Nd1 Nd 0.18302(2) 0.54482(3) 0.073053(15) 0.03482(19) Uani 1 1 d U
Nd2 Nd 0.27919(2) 0.52664(3) 0.170030(15) 0.03443(19) Uani 1 1 d U
Zn1 Zn 0.05059(5) 0.52940(10) 0.08320(4) 0.0563(4) Uani 1 1 d U
Zn2 Zn 0.27590(5) 0.37754(9) 0.08826(4) 0.0509(4) Uani 1 1 d U
Zn3 Zn 0.24991(5) 0.72164(8) 0.11357(4) 0.0425(3) Uani 1 1 d U
Zn4 Zn 0.23002(5) 0.52923(8) 0.26923(3) 0.0410(3) Uani 1 1 d U
N1 N -0.0070(4) 0.5650(8) 0.0522(4) 0.070(3) Uani 1 1 d DU
N2 N 0.2505(3) 0.4795(5) 0.3213(2) 0.040(2) Uani 1 1 d U
Br1 Br 0.06121(7) 0.75030(13) -0.10632(5) 0.0942(6) Uani 1 1 d U
Br2 Br 0.47495(5) 0.36031(10) 0.31381(5) 0.0717(4) Uani 1 1 d U
O1 O 0.1700(3) 0.5883(4) -0.0028(2) 0.0393(16) Uani 1 1 d U
O2 O 0.0984(3) 0.5598(5) 0.0435(2) 0.0452(18) Uani 1 1 d U
O3 O 0.3704(3) 0.5128(5) 0.2035(2) 0.0436(18) Uani 1 1 d U
O4 O 0.2922(3) 0.5063(4) 0.24340(19) 0.0383(16) Uani 1 1 d U
O5 O 0.2331(2) 0.4523(4) 0.11594(19) 0.0379(16) Uani 1 1 d U
H5B H 0.2098 0.4174 0.1294 0.045 Uiso 1 1 calc R
O6 O 0.2265(3) 0.6131(4) 0.12902(19) 0.0387(16) Uani 1 1 d U
H6A H 0.2000 0.6263 0.1468 0.046 Uiso 1 1 calc R
O7 O 0.2038(3) 0.4618(5) 0.1927(2) 0.050(2) Uani 1 1 d U
O8 O 0.1704(3) 0.4751(5) 0.2514(2) 0.052(2) Uani 1 1 d U
O9 O 0.0512(4) 0.5893(8) 0.1335(3) 0.081(3) Uani 1 1 d U
O10 O 0.1300(3) 0.5835(5) 0.1295(2) 0.051(2) Uani 1 1 d U
O11 O 0.2874(3) 0.7185(5) 0.0653(2) 0.052(2) Uani 1 1 d U
O12 O 0.2600(3) 0.5962(4) 0.0478(2) 0.0402(16) Uani 1 1 d U
O13 O 0.3286(3) 0.4374(6) 0.0609(3) 0.061(2) Uani 1 1 d U
O14 O 0.3347(3) 0.5098(5) 0.1161(2) 0.054(2) Uani 1 1 d U
O15 O 0.2376(4) 0.3155(6) 0.0489(3) 0.068(3) Uani 1 1 d U
O16 O 0.2086(3) 0.4351(4) 0.0296(2) 0.052(2) Uani 1 1 d U
O17 O 0.1903(3) 0.7898(5) 0.1077(2) 0.053(2) Uani 1 1 d U
O18 O 0.1679(3) 0.6928(5) 0.0666(2) 0.0466(18) Uani 1 1 d U
O19 O 0.3235(3) 0.6563(5) 0.1672(3) 0.056(2) Uani 1 1 d U
O20 O 0.2933(3) 0.7771(5) 0.1519(2) 0.052(2) Uani 1 1 d U
O21 O 0.3137(3) 0.3045(5) 0.1228(3) 0.053(2) Uani 1 1 d U
O22 O 0.3064(3) 0.3836(5) 0.1753(2) 0.0482(19) Uani 1 1 d U
O23 O 0.2336(3) 0.6356(5) 0.2092(2) 0.057(2) Uani 1 1 d U
O24 O 0.2176(3) 0.6470(5) 0.2727(2) 0.052(2) Uani 1 1 d U
O25 O 0.1347(3) 0.4207(5) 0.0899(2) 0.055(2) Uani 1 1 d U
O26 O 0.0547(3) 0.4111(6) 0.0889(3) 0.074(3) Uani 1 1 d U
C1 C 0.2077(5) 0.5864(8) -0.0314(3) 0.053(3) Uani 1 1 d U
H1A H 0.1950 0.5642 -0.0557 0.080 Uiso 1 1 calc R
H1B H 0.2340 0.5527 -0.0218 0.080 Uiso 1 1 calc R
H1C H 0.2194 0.6408 -0.0358 0.080 Uiso 1 1 calc R
C2 C 0.1255(4) 0.6209(7) -0.0153(3) 0.041(2) Uani 1 1 d U
C3 C 0.1182(4) 0.6645(7) -0.0494(3) 0.047(3) Uani 1 1 d U
H3A H 0.1439 0.6770 -0.0657 0.057 Uiso 1 1 calc R
C4 C 0.0713(5) 0.6890(8) -0.0585(4) 0.054(3) Uani 1 1 d U
C5 C 0.0333(5) 0.6717(9) -0.0354(4) 0.061(3) Uani 1 1 d U
H5A H 0.0023 0.6900 -0.0425 0.074 Uiso 1 1 calc R
C6 C 0.0401(4) 0.6260(7) -0.0004(3) 0.049(3) Uani 1 1 d U
C7 C 0.0880(4) 0.6006(7) 0.0110(3) 0.044(3) Uani 1 1 d U
C8 C -0.0041(5) 0.6056(9) 0.0204(4) 0.066(4) Uani 1 1 d U
H8A H -0.0333 0.6242 0.0092 0.079 Uiso 1 1 calc R
C9 C -0.0589(6) 0.5452(10) 0.0671(4) 0.076(4) Uani 1 1 d DU
H9A H -0.0617 0.4869 0.0714 0.092 Uiso 1 1 calc R
H9B H -0.0828 0.5607 0.0471 0.092 Uiso 1 1 calc R
C10 C -0.0697(9) 0.591(2) 0.1062(7) 0.203(14) Uani 1 1 d DU
H10E H -0.0822 0.6459 0.1008 0.304 Uiso 1 1 calc R
H10F H -0.0407 0.5958 0.1227 0.304 Uiso 1 1 calc R
C11 C 0.4150(5) 0.5294(8) 0.1835(4) 0.059(3) Uani 1 1 d U
H11A H 0.4362 0.5610 0.2004 0.088 Uiso 1 1 calc R
H11B H 0.4080 0.5594 0.1598 0.088 Uiso 1 1 calc R
H11E H 0.4306 0.4787 0.1771 0.088 Uiso 1 1 calc R
C12 C 0.3748(4) 0.4753(6) 0.2396(3) 0.035(2) Uani 1 1 d U
C13 C 0.4170(4) 0.4408(7) 0.2544(3) 0.046(3) Uani 1 1 d U
H13A H 0.4450 0.4388 0.2395 0.055 Uiso 1 1 calc R
C14 C 0.4159(4) 0.4084(7) 0.2933(4) 0.050(3) Uani 1 1 d U
C15 C 0.3755(4) 0.4092(6) 0.3151(3) 0.043(2) Uani 1 1 d U
H15A H 0.3757 0.3856 0.3400 0.051 Uiso 1 1 calc R
C16 C 0.3335(4) 0.4452(7) 0.3000(3) 0.040(2) Uani 1 1 d U
C17 C 0.3312(4) 0.4763(6) 0.2610(3) 0.033(2) Uani 1 1 d U
C18 C 0.2916(4) 0.4469(7) 0.3274(3) 0.042(3) Uani 1 1 d U
H18A H 0.2963 0.4212 0.3517 0.051 Uiso 1 1 calc R
C19 C 0.2142(5) 0.4773(8) 0.3531(4) 0.058(3) Uani 1 1 d U
H19A H 0.2283 0.4514 0.3763 0.070 Uiso 1 1 calc R
H19B H 0.1861 0.4455 0.3445 0.070 Uiso 1 1 calc R
C20 C 0.1980(5) 0.5660(9) 0.3632(4) 0.066(4) Uani 1 1 d U
H20A H 0.2258 0.5944 0.3747 0.079 Uiso 1 1 calc R
H20B H 0.1894 0.5936 0.3388 0.079 Uiso 1 1 calc R
C21 C 0.1565(5) 0.5747(9) 0.3906(4) 0.072(4) Uani 1 1 d DU
H21A H 0.1496 0.6321 0.3948 0.086 Uiso 1 1 calc R
H21B H 0.1649 0.5501 0.4159 0.086 Uiso 1 1 calc R
C22 C 0.1121(6) 0.5323(12) 0.3725(6) 0.104(6) Uani 1 1 d DU
H22B H 0.1098 0.4755 0.3804 0.156 Uiso 1 1 calc R
H22C H 0.1110 0.5363 0.3440 0.156 Uiso 1 1 calc R
C23 C 0.1229(4) 0.4160(8) 0.2011(4) 0.054(3) Uani 1 1 d U
H23A H 0.1256 0.4024 0.1737 0.081 Uiso 1 1 calc R
H23B H 0.0964 0.4534 0.2043 0.081 Uiso 1 1 calc R
H23C H 0.1170 0.3672 0.2160 0.081 Uiso 1 1 calc R
C24 C 0.1686(4) 0.4544(7) 0.2155(3) 0.043(3) Uani 1 1 d U
C25 C 0.1009(7) 0.2860(10) 0.0916(5) 0.086(5) Uani 1 1 d U
H25A H 0.1347 0.2716 0.0919 0.129 Uiso 1 1 calc R
H25B H 0.0851 0.2627 0.0688 0.129 Uiso 1 1 calc R
H25C H 0.0861 0.2654 0.1150 0.129 Uiso 1 1 calc R
C26 C 0.0957(5) 0.3813(8) 0.0903(4) 0.053(3) Uani 1 1 d U
C27 C 0.0988(6) 0.6477(11) 0.1858(5) 0.088(5) Uani 1 1 d U
H27A H 0.1325 0.6550 0.1926 0.131 Uiso 1 1 calc R
H27B H 0.0832 0.6170 0.2061 0.131 Uiso 1 1 calc R
H27C H 0.0834 0.7001 0.1831 0.131 Uiso 1 1 calc R
C28 C 0.0943(5) 0.6015(8) 0.1469(3) 0.053(3) Uani 1 1 d U
C29 C 0.1763(6) 0.3132(9) -0.0023(4) 0.069(4) Uani 1 1 d U
H29A H 0.1823 0.2556 0.0001 0.104 Uiso 1 1 calc R
H29B H 0.1830 0.3306 -0.0287 0.104 Uiso 1 1 calc R
H29C H 0.1428 0.3243 0.0033 0.104 Uiso 1 1 calc R
C30 C 0.2098(5) 0.3605(9) 0.0274(4) 0.063(3) Uani 1 1 d U
C31 C 0.3549(6) 0.7715(10) 0.2011(5) 0.078(4) Uani 1 1 d U
H31A H 0.3745 0.7297 0.2134 0.117 Uiso 1 1 calc R
H31B H 0.3361 0.7987 0.2207 0.117 Uiso 1 1 calc R
H31C H 0.3755 0.8104 0.1885 0.117 Uiso 1 1 calc R
C32 C 0.3211(5) 0.7332(8) 0.1709(4) 0.056(3) Uani 1 1 d U
C33 C 0.3930(6) 0.5316(10) 0.0672(4) 0.077(4) Uani 1 1 d U
H33A H 0.4047 0.5712 0.0860 0.116 Uiso 1 1 calc R
H33B H 0.3847 0.5585 0.0429 0.116 Uiso 1 1 calc R
H33C H 0.4180 0.4918 0.0627 0.116 Uiso 1 1 calc R
C34 C 0.3492(5) 0.4901(8) 0.0828(4) 0.055(3) Uani 1 1 d U
C35 C 0.2165(6) 0.7694(8) 0.2333(4) 0.068(4) Uani 1 1 d U
H35A H 0.2090 0.7939 0.2582 0.102 Uiso 1 1 calc R
H35B H 0.1902 0.7788 0.2149 0.102 Uiso 1 1 calc R
H35C H 0.2457 0.7933 0.2235 0.102 Uiso 1 1 calc R
C36 C 0.2238(4) 0.6788(8) 0.2388(3) 0.050(3) Uani 1 1 d U
C37 C 0.3617(5) 0.2735(8) 0.1796(4) 0.062(3) Uani 1 1 d U
H37A H 0.3670 0.2958 0.2055 0.093 Uiso 1 1 calc R
H37B H 0.3917 0.2739 0.1656 0.093 Uiso 1 1 calc R
H37C H 0.3501 0.2184 0.1816 0.093 Uiso 1 1 calc R
C38 C 0.3244(4) 0.3247(7) 0.1574(3) 0.045(3) Uani 1 1 d U
C39 C 0.1106(5) 0.7954(9) 0.0790(4) 0.068(4) Uani 1 1 d U
H39A H 0.0913 0.7628 0.0611 0.101 Uiso 1 1 calc R
H39B H 0.1140 0.8495 0.0684 0.101 Uiso 1 1 calc R
H39C H 0.0950 0.7984 0.1040 0.101 Uiso 1 1 calc R
C40 C 0.1591(4) 0.7581(6) 0.0843(3) 0.042(2) Uani 1 1 d U
C41 C 0.3154(5) 0.6596(9) 0.0055(4) 0.060(3) Uani 1 1 d U
H41A H 0.3114 0.6097 -0.0091 0.090 Uiso 1 1 calc R
H41B H 0.3491 0.6663 0.0129 0.090 Uiso 1 1 calc R
H41C H 0.3050 0.7049 -0.0105 0.090 Uiso 1 1 calc R
C42 C 0.2852(4) 0.6561(7) 0.0421(3) 0.043(3) Uani 1 1 d U
O27 O 0.1243(4) 0.2054(7) 0.1836(4) 0.085(3) Uani 1 1 d U
O28 O 0.0000 0.513(6) 0.2500 0.29(4) Uani 0.50 2 d SPDU
H28B H 0.0000 0.5703 0.2500 0.348 Uiso 0.50 2 calc SPR
O29 O 0.6557(13) 0.573(2) 0.0203(11) 0.306(17) Uani 1 1 d U
H29D H 0.6679 0.5520 0.0009 0.459 Uiso 1 1 calc R
O30 O 0.558(2) 0.689(4) -0.0143(19) 0.31(3) Uani 0.50 1 d PDU
H30A H 0.5310 0.7103 -0.0114 0.367 Uiso 0.50 1 calc PR
O31 O 0.578(2) 0.535(3) 0.0894(18) 0.25(3) Uani 0.50 1 d PU
C43 C 0.0393(8) 0.1801(17) 0.1987(9) 0.164(11) Uani 1 1 d DU
H43A H 0.0183 0.1396 0.2097 0.246 Uiso 1 1 calc R
H43B H 0.0292 0.1912 0.1720 0.246 Uiso 1 1 calc R
H43C H 0.0376 0.2294 0.2140 0.246 Uiso 1 1 calc R
C44 C 0.0922(7) 0.1482(13) 0.1994(7) 0.111(6) Uani 1 1 d DU
H44A H 0.1021 0.1360 0.2263 0.133 Uiso 1 1 calc R
H44B H 0.0937 0.0979 0.1843 0.133 Uiso 1 1 calc R
C45 C 0.1726(6) 0.1796(11) 0.1805(6) 0.088(5) Uani 1 1 d U
H45A H 0.1735 0.1309 0.1642 0.106 Uiso 1 1 calc R
H45B H 0.1851 0.1651 0.2065 0.106 Uiso 1 1 calc R
C46 C 0.2038(6) 0.2415(11) 0.1636(5) 0.089(5) Uani 1 1 d U
H46A H 0.2363 0.2205 0.1618 0.134 Uiso 1 1 calc R
H46B H 0.2041 0.2892 0.1801 0.134 Uiso 1 1 calc R
H46C H 0.1917 0.2558 0.1378 0.134 Uiso 1 1 calc R
C47 C -0.012(4) 0.456(4) 0.215(2) 0.29(5) Uani 0.50 1 d PDU
H47A H -0.0464 0.4606 0.2080 0.431 Uiso 0.50 1 calc PR
H47B H -0.0047 0.4010 0.2215 0.431 Uiso 0.50 1 calc PR
H47C H 0.0063 0.4725 0.1923 0.431 Uiso 0.50 1 calc PR
C48 C 0.6927(11) 0.5955(19) 0.0475(9) 0.168(11) Uani 1 1 d U
H48A H 0.6937 0.6539 0.0498 0.252 Uiso 1 1 calc R
H48B H 0.7234 0.5759 0.0385 0.252 Uiso 1 1 calc R
H48C H 0.6861 0.5719 0.0728 0.252 Uiso 1 1 calc R
C49 C 0.5498(16) 0.674(3) -0.0885(13) 0.115(14) Uani 0.50 1 d PU
H49A H 0.5212 0.6460 -0.0804 0.173 Uiso 0.50 1 calc PR
H49B H 0.5700 0.6380 -0.1032 0.173 Uiso 0.50 1 calc PR
H49C H 0.5405 0.7200 -0.1049 0.173 Uiso 0.50 1 calc PR
C50 C 0.574(3) 0.701(5) -0.0575(19) 0.20(3) Uani 0.50 1 d PDU
H50A H 0.5775 0.7595 -0.0611 0.236 Uiso 0.50 1 calc PR
H50B H 0.6062 0.6778 -0.0590 0.236 Uiso 0.50 1 calc PR
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'
Br Br -0.2901 2.4595 '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'
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
O16 Nd1 O12 77.2(3) . .
O16 Nd1 O18 136.0(3) . .
O12 Nd1 O18 77.1(3) . .
O16 Nd1 O6 130.8(3) . .
O12 Nd1 O6 73.0(2) . .
O18 Nd1 O6 72.8(2) . .
O16 Nd1 O5 75.2(2) . .
O12 Nd1 O5 86.6(2) . .
O18 Nd1 O5 137.5(2) . .
O6 Nd1 O5 64.9(2) . .
O16 Nd1 O25 72.6(3) . .
O12 Nd1 O25 145.7(3) . .
O18 Nd1 O25 136.8(3) . .
O6 Nd1 O25 116.1(2) . .
O5 Nd1 O25 70.4(2) . .
O16 Nd1 O10 145.8(3) . .
O12 Nd1 O10 134.4(3) . .
O18 Nd1 O10 73.8(3) . .
O6 Nd1 O10 65.3(2) . .
O5 Nd1 O10 91.7(2) . .
O25 Nd1 O10 73.2(3) . .
O16 Nd1 O2 96.1(3) . .
O12 Nd1 O2 128.6(2) . .
O18 Nd1 O2 73.6(3) . .
O6 Nd1 O2 133.1(2) . .
O5 Nd1 O2 141.6(2) . .
O25 Nd1 O2 71.3(3) . .
O10 Nd1 O2 74.6(3) . .
O16 Nd1 O1 69.4(2) . .
O12 Nd1 O1 70.9(2) . .
O18 Nd1 O1 68.7(2) . .
O6 Nd1 O1 131.7(2) . .
O5 Nd1 O1 141.3(2) . .
O25 Nd1 O1 111.9(2) . .
O10 Nd1 O1 126.6(2) . .
O2 Nd1 O1 59.4(2) . .
O14 Nd2 O6 90.6(3) . .
O14 Nd2 O19 75.3(3) . .
O6 Nd2 O19 76.4(3) . .
O14 Nd2 O22 75.6(3) . .
O6 Nd2 O22 140.2(3) . .
O19 Nd2 O22 132.5(3) . .
O14 Nd2 O7 137.2(3) . .
O6 Nd2 O7 86.2(3) . .
O19 Nd2 O7 143.8(3) . .
O22 Nd2 O7 79.9(3) . .
O14 Nd2 O5 73.1(3) . .
O6 Nd2 O5 65.2(2) . .
O19 Nd2 O5 129.2(3) . .
O22 Nd2 O5 75.0(2) . .
O7 Nd2 O5 66.8(2) . .
O14 Nd2 O4 130.6(3) . .
O6 Nd2 O4 135.0(2) . .
O19 Nd2 O4 95.3(3) . .
O22 Nd2 O4 76.5(2) . .
O7 Nd2 O4 74.9(3) . .
O5 Nd2 O4 135.4(2) . .
O14 Nd2 O23 142.4(3) . .
O6 Nd2 O23 66.5(2) . .
O19 Nd2 O23 70.6(3) . .
O22 Nd2 O23 140.7(3) . .
O7 Nd2 O23 73.4(3) . .
O5 Nd2 O23 118.0(3) . .
O4 Nd2 O23 69.1(2) . .
O14 Nd2 O3 73.7(3) . .
O6 Nd2 O3 144.3(2) . .
O19 Nd2 O3 68.6(3) . .
O22 Nd2 O3 67.5(3) . .
O7 Nd2 O3 127.1(2) . .
O5 Nd2 O3 134.7(2) . .
O4 Nd2 O3 58.1(2) . .
O23 Nd2 O3 107.2(3) . .
O26 Zn1 O2 106.3(4) . .
O26 Zn1 O9 114.2(5) . .
O2 Zn1 O9 118.3(4) . .
O26 Zn1 N1 113.0(5) . .
O2 Zn1 N1 95.9(4) . .
O9 Zn1 N1 107.9(5) . .
O5 Zn2 O21 114.4(3) . .
O5 Zn2 O15 109.3(4) . .
O21 Zn2 O15 111.3(4) . .
O5 Zn2 O13 111.5(3) . .
O21 Zn2 O13 101.3(4) . .
O15 Zn2 O13 108.7(4) . .
O11 Zn3 O6 112.5(3) . .
O11 Zn3 O20 104.1(4) . .
O6 Zn3 O20 116.0(3) . .
O11 Zn3 O17 112.2(4) . .
O6 Zn3 O17 105.0(3) . .
O20 Zn3 O17 107.1(3) . .
O8 Zn4 O24 108.5(4) . .
O8 Zn4 O4 120.4(3) . .
O24 Zn4 O4 111.6(3) . .
O8 Zn4 N2 107.9(4) . .
O24 Zn4 N2 113.0(3) . .
O4 Zn4 N2 94.8(3) . .
C8 N1 C9 117.2(12) . .
C8 N1 Zn1 122.9(10) . .
C9 N1 Zn1 119.8(9) . .
C18 N2 C19 118.9(9) . .
C18 N2 Zn4 123.2(7) . .
C19 N2 Zn4 117.8(7) . .
C2 O1 C1 116.5(8) . .
C2 O1 Nd1 119.3(6) . .
C1 O1 Nd1 123.9(6) . .
C7 O2 Zn1 124.3(7) . .
C7 O2 Nd1 124.4(7) . .
Zn1 O2 Nd1 109.1(3) . .
C12 O3 C11 116.4(9) . .
C12 O3 Nd2 118.0(6) . .
C11 O3 Nd2 124.8(7) . .
C17 O4 Zn4 125.2(6) . .
C17 O4 Nd2 126.5(6) . .
Zn4 O4 Nd2 107.8(3) . .
Zn2 O5 Nd1 115.5(3) . .
Zn2 O5 Nd2 110.8(3) . .
Nd1 O5 Nd2 113.3(3) . .
Zn2 O5 H5B 105.4 . .
Nd1 O5 H5B 105.4 . .
Nd2 O5 H5B 105.4 . .
Zn3 O6 Nd2 118.8(3) . .
Zn3 O6 Nd1 110.9(3) . .
Nd2 O6 Nd1 116.4(3) . .
Zn3 O6 H6A 102.6 . .
Nd2 O6 H6A 102.6 . .
Nd1 O6 H6A 102.6 . .
C24 O7 Nd2 153.6(8) . .
C24 O8 Zn4 115.9(7) . .
C28 O9 Zn1 112.1(8) . .
C28 O10 Nd1 159.3(8) . .
C42 O11 Zn3 120.9(7) . .
C42 O12 Nd1 146.2(7) . .
C34 O13 Zn2 112.6(8) . .
C34 O14 Nd2 158.7(9) . .
C30 O15 Zn2 113.3(8) . .
C30 O16 Nd1 141.2(8) . .
C40 O17 Zn3 112.2(7) . .
C40 O18 Nd1 146.0(7) . .
C32 O19 Nd2 146.0(8) . .
C32 O20 Zn3 116.2(8) . .
C38 O21 Zn2 120.9(7) . .
C38 O22 Nd2 145.4(7) . .
C36 O23 Nd2 156.4(8) . .
C36 O24 Zn4 108.5(7) . .
C26 O25 Nd1 151.7(8) . .
C26 O26 Zn1 116.6(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 . .
C3 C2 O1 124.5(10) . .
C3 C2 C7 123.9(11) . .
O1 C2 C7 111.5(9) . .
C2 C3 C4 117.4(10) . .
C2 C3 H3A 121.3 . .
C4 C3 H3A 121.3 . .
C5 C4 C3 122.7(11) . .
C5 C4 Br1 119.9(10) . .
C3 C4 Br1 117.4(9) . .
C4 C5 C6 120.5(12) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C7 119.4(11) . .
C5 C6 C8 115.4(12) . .
C7 C6 C8 125.2(11) . .
O2 C7 C2 119.8(10) . .
O2 C7 C6 124.1(10) . .
C2 C7 C6 116.1(10) . .
N1 C8 C6 126.7(13) . .
N1 C8 H8A 116.6 . .
C6 C8 H8A 116.6 . .
N1 C9 C10 111.5(11) . .
N1 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N1 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
C9 C10 C22 103.4(18) . 2
C9 C10 H10E 111.1 . .
C22 C10 H10E 111.1 2 .
C9 C10 H10F 111.1 . .
C22 C10 H10F 111.1 2 .
H10E C10 H10F 109.0 . .
O3 C11 H11A 109.5 . .
O3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O3 C11 H11E 109.5 . .
H11A C11 H11E 109.5 . .
H11B C11 H11E 109.5 . .
O3 C12 C13 124.5(9) . .
O3 C12 C17 113.1(9) . .
C13 C12 C17 122.4(9) . .
C12 C13 C14 117.2(10) . .
C12 C13 H13A 121.4 . .
C14 C13 H13A 121.4 . .
C15 C14 C13 122.5(11) . .
C15 C14 Br2 120.4(9) . .
C13 C14 Br2 117.1(9) . .
C14 C15 C16 119.5(10) . .
C14 C15 H15A 120.3 . .
C16 C15 H15A 120.3 . .
C15 C16 C17 121.3(10) . .
C15 C16 C18 115.1(9) . .
C17 C16 C18 123.5(10) . .
O4 C17 C12 117.7(9) . .
O4 C17 C16 125.5(9) . .
C12 C17 C16 116.8(9) . .
N2 C18 C16 127.1(10) . .
N2 C18 H18A 116.4 . .
C16 C18 H18A 116.4 . .
N2 C19 C20 109.7(10) . .
N2 C19 H19A 109.7 . .
C20 C19 H19A 109.7 . .
N2 C19 H19B 109.7 . .
C20 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
C21 C20 C19 116.8(12) . .
C21 C20 H20A 108.1 . .
C19 C20 H20A 108.1 . .
C21 C20 H20B 108.1 . .
C19 C20 H20B 108.1 . .
H20A C20 H20B 107.3 . .
C20 C21 C22 108.8(13) . .
C20 C21 H21A 109.9 . .
C22 C21 H21A 109.9 . .
C20 C21 H21B 109.9 . .
C22 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
C21 C22 C10 97.0(16) . 2
C21 C22 H22B 112.4 . .
C10 C22 H22B 112.4 2 .
C21 C22 H22C 112.4 . .
C10 C22 H22C 112.4 2 .
H22B C22 H22C 109.9 . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O7 C24 O8 123.5(11) . .
O7 C24 C23 119.9(10) . .
O8 C24 C23 116.5(10) . .
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 . .
O26 C26 O25 125.6(12) . .
O26 C26 C25 118.6(12) . .
O25 C26 C25 115.7(13) . .
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 123.8(12) . .
O10 C28 C27 119.8(13) . .
O9 C28 C27 116.3(12) . .
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 . .
O16 C30 O15 123.9(13) . .
O16 C30 C29 121.2(13) . .
O15 C30 C29 114.9(12) . .
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 . .
O20 C32 O19 124.4(12) . .
O20 C32 C31 119.0(13) . .
O19 C32 C31 116.6(13) . .
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 . .
O14 C34 O13 123.9(12) . .
O14 C34 C33 118.7(13) . .
O13 C34 C33 117.4(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 . .
O23 C36 O24 121.7(11) . .
O23 C36 C35 118.9(11) . .
O24 C36 C35 119.3(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 . .
O22 C38 O21 125.0(10) . .
O22 C38 C37 117.3(11) . .
O21 C38 C37 117.7(11) . .
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 . .
O18 C40 O17 121.0(11) . .
O18 C40 C39 118.6(11) . .
O17 C40 C39 120.3(10) . .
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 . .
O12 C42 O11 124.1(10) . .
O12 C42 C41 119.0(11) . .
O11 C42 C41 116.9(10) . .
C45 O27 C44 115.6(14) . .
C47 O28 C47 106(10) . 2
C47 O28 H28B 126.9 . .
C47 O28 H28B 126.9 2 .
C48 O29 H29D 109.5 . .
C50 O30 H30A 109.5 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O27 C44 C43 111.6(18) . .
O27 C44 H44A 109.3 . .
C43 C44 H44A 109.3 . .
O27 C44 H44B 109.3 . .
C43 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
O27 C45 C46 112.8(15) . .
O27 C45 H45A 109.0 . .
C46 C45 H45A 109.0 . .
O27 C45 H45B 109.0 . .
C46 C45 H45B 109.0 . .
H45A C45 H45B 107.8 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O28 C47 H47A 109.5 . .
O28 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O28 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O29 C48 H48A 109.5 . .
O29 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O29 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C49 C50 O30 124(6) . .
C49 C50 H50A 106.2 . .
O30 C50 H50A 106.2 . .
C49 C50 H50B 106.2 . .
O30 C50 H50B 106.2 . .
H50A C50 H50B 106.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O16 2.436(7) .
Nd1 O12 2.449(7) .
Nd1 O18 2.466(8) .
Nd1 O6 2.489(7) .
Nd1 O5 2.495(7) .
Nd1 O25 2.499(8) .
Nd1 O10 2.512(7) .
Nd1 O2 2.526(8) .
Nd1 O1 2.688(7) .
Nd2 O14 2.424(7) .
Nd2 O6 2.441(7) .
Nd2 O19 2.450(9) .
Nd2 O22 2.462(7) .
Nd2 O7 2.467(8) .
Nd2 O5 2.521(7) .
Nd2 O4 2.531(6) .
Nd2 O23 2.565(8) .
Nd2 O3 2.742(7) .
Zn1 O26 1.949(11) .
Zn1 O2 1.966(8) .
Zn1 O9 1.970(10) .
Zn1 N1 1.972(12) .
Zn2 O5 1.951(7) .
Zn2 O21 1.959(8) .
Zn2 O15 1.967(9) .
Zn2 O13 1.993(8) .
Zn3 O11 1.955(8) .
Zn3 O6 1.964(7) .
Zn3 O20 1.969(8) .
Zn3 O17 1.990(8) .
Zn4 O8 1.951(8) .
Zn4 O24 1.962(8) .
Zn4 O4 1.974(7) .
Zn4 N2 2.015(8) .
N1 C8 1.272(17) .
N1 C9 1.556(18) .
N2 C18 1.263(14) .
N2 C19 1.485(14) .
Br1 C4 1.923(11) .
Br2 C14 1.922(12) .
O1 C2 1.393(13) .
O1 C1 1.435(13) .
O2 C7 1.316(13) .
O3 C12 1.372(12) .
O3 C11 1.440(13) .
O4 C17 1.310(12) .
O5 H5B 0.9800 .
O6 H6A 0.9800 .
O7 C24 1.257(13) .
O8 C24 1.265(13) .
O9 C28 1.276(16) .
O10 C28 1.194(14) .
O11 C42 1.289(14) .
O12 C42 1.219(13) .
O13 C34 1.265(16) .
O14 C34 1.249(15) .
O15 C30 1.279(16) .
O16 C30 1.223(16) .
O17 C40 1.269(14) .
O18 C40 1.251(12) .
O19 C32 1.266(15) .
O20 C32 1.222(15) .
O21 C38 1.250(14) .
O22 C38 1.247(14) .
O23 C36 1.263(13) .
O24 C36 1.279(14) .
O25 C26 1.253(14) .
O26 C26 1.228(15) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.371(15) .
C2 C7 1.417(15) .
C3 C4 1.379(17) .
C3 H3A 0.9300 .
C4 C5 1.352(18) .
C5 C6 1.411(17) .
C5 H5A 0.9300 .
C6 C7 1.426(16) .
C6 C8 1.459(18) .
C8 H8A 0.9300 .
C9 C10 1.560(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C22 1.69(3) 2
C10 H10E 0.9700 .
C10 H10F 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11E 0.9600 .
C12 C13 1.377(15) .
C12 C17 1.415(13) .
C13 C14 1.425(16) .
C13 H13A 0.9300 .
C14 C15 1.348(16) .
C15 C16 1.383(15) .
C15 H15A 0.9300 .
C16 C17 1.420(14) .
C16 C18 1.498(14) .
C18 H18A 0.9300 .
C19 C20 1.558(19) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.492(17) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.524(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C10 1.69(3) 2
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 C24 1.479(16) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C25 C26 1.57(2) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C27 C28 1.524(19) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C29 C30 1.559(19) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C31 C32 1.507(19) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C33 C34 1.489(18) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C35 C36 1.508(17) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C37 C38 1.511(16) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C39 C40 1.475(17) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C41 C42 1.509(15) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
O27 C45 1.400(19) .
O27 C44 1.40(2) .
O28 C47 1.555(10) .
O28 C47 1.555(10) 2
O28 H28B 0.9300 .
O29 C48 1.41(4) .
O29 H29D 0.8200 .
O30 C50 1.554(10) .
O30 H30A 0.8200 .
C43 C44 1.545(10) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.45(2) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.31(7) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
