# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Hiroshi Nishihara'
_publ_contact_author_address     
;
Department of Chemistry
University of Tokyo
Graduate School of Science
7-3-1 Hongo
Bunkyo-Ku
Tokyo
113-0033
JAPAN
;

_publ_contact_author_email       NISIHARA@CHEM.S.U-TOKYO.AC.JP

_publ_section_title              
;
Strong and Firm Counterion Effect on Luminescence of
Chloro(tetrapyridylcyclotetramine)europium Complexes in the Solid State,
in a Polymer Matrix, and in Solution
;
loop_
_publ_author_name
'Hiroshi Nishihara'
'Atsushi Wada'
'Masayuki Watanabe'
'Yoshinori Yamanoi'

# Attachment 'C34H40ClEuF6N8O6S2.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2006-07-31 at 20:21:01
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\cifdoc.dat
# CIF files read : 11

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_11
_database_code_depnum_ccdc_archive 'CCDC 616549'

_audit_creation_date             2006-07-31T20:21:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'C34 H40 Cl Eu F6 N8 O6 S2'
_chemical_formula_weight         1022.27
_chemical_absolute_configuration unk

#------------------ UNIT CELL INFORMATION -----------------------------------#

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

_cell_length_a                   8.346(2)
_cell_length_b                   11.116(3)
_cell_length_c                   21.206(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1967.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_type   none

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_reflns_number            15578
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_reflns_number_total             4455
_reflns_number_gt                4302
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+14.5198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4455
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1361
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.467
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(3)
_refine_diff_density_max         4.353
_refine_diff_density_min         -0.977

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Eu01 Eu 0.39925(5) 0 0 0.01540(13) Uani 1 d S . .
Cl1 Cl 0.7258(2) 0 0 0.0214(4) Uani 1 d S . .
S1 S 0.9481(2) -0.0166(2) 0.32447(9) 0.0311(5) Uani 1 d . . .
O2 O 1.0986(6) 0.0005(8) 0.2944(3) 0.0410(12) Uani 1 d . . .
F3 F 0.8051(8) 0.0490(5) 0.2208(3) 0.0478(15) Uani 1 d . . .
F2 F 0.8671(8) 0.1944(5) 0.2814(3) 0.0519(16) Uani 1 d . . .
C2 C 0.6829(15) -0.2844(9) -0.1337(5) 0.027(2) Uani 1 d . . .
H4 H 0.7704 -0.2783 -0.1607 0.032 Uiso 1 calc R . .
N2 N 0.4955(8) -0.1291(6) 0.0947(3) 0.0256(14) Uani 1 d . . .
N1 N 0.4951(8) -0.1881(6) -0.0647(3) 0.0214(13) Uani 1 d . . .
N5 N 0.2084(8) 0.0102(14) 0.0984(3) 0.050(2) Uani 1 d . . .
O3 O 0.9377(11) 0.0265(10) 0.3874(3) 0.071(3) Uani 1 d . . .
C7 C 0.6137(17) -0.2079(8) 0.0912(5) 0.031(2) Uani 1 d . . .
H1 H 0.6512 -0.2294 0.0515 0.038 Uiso 1 calc R . .
F1 F 0.6679(8) 0.0817(7) 0.3053(4) 0.071(2) Uani 1 d . . .
N4 N 0.2026(8) -0.1873(5) 0.0045(8) 0.053(3) Uani 1 d . . .
O1 O 0.8793(10) -0.1334(6) 0.3145(4) 0.058(2) Uani 1 d . . .
C6 C 0.2952(8) -0.3014(5) -0.0035(7) 0.0288(16) Uani 1 d . . .
H01A H 0.2209 -0.3647 -0.0153 0.035 Uiso 1 calc R . .
H01B H 0.3412 -0.3232 0.0369 0.035 Uiso 1 calc R . .
C12 C 0.3081(10) -0.0084(12) 0.1563(3) 0.0368(18) Uani 1 d . . .
H01C H 0.2371 -0.0318 0.1904 0.044 Uiso 1 calc R . .
H01D H 0.355 0.0684 0.1678 0.044 Uiso 1 calc R . .
C1 C 0.6193(15) -0.1854(8) -0.1060(4) 0.025(2) Uani 1 d . . .
H020 H 0.6636 -0.111 -0.1159 0.03 Uiso 1 calc R . .
C4 C 0.4825(11) -0.4016(7) -0.0793(4) 0.0289(17) Uani 1 d . . .
H021 H 0.4329 -0.4745 -0.0704 0.035 Uiso 1 calc R . .
C11 C 0.4409(10) -0.0995(7) 0.1527(4) 0.0274(17) Uani 1 d . . .
C5 C 0.4299(9) -0.2978(6) -0.0525(3) 0.0209(15) Uani 1 d . . .
C9 C 0.6350(13) -0.2267(9) 0.2021(5) 0.047(3) Uani 1 d . . .
H026 H 0.6835 -0.2573 0.2382 0.057 Uiso 1 calc R . .
C10 C 0.5094(13) -0.1452(8) 0.2069(4) 0.040(2) Uani 1 d . . .
H028 H 0.4718 -0.1216 0.2463 0.048 Uiso 1 calc R . .
C33 C 0.8159(11) 0.0814(8) 0.2809(4) 0.0335(19) Uani 1 d . . .
C8 C 0.6859(17) -0.2610(10) 0.1442(6) 0.040(3) Uani 1 d . . .
H034 H 0.7664 -0.3181 0.1396 0.048 Uiso 1 calc R . .
C3 C 0.6131(11) -0.3959(7) -0.1207(4) 0.0298(17) Uani 1 d . . .
H5 H 0.653 -0.4656 -0.1393 0.036 Uiso 1 calc R . .
C27 C 0.1285(19) 0.145(2) 0.0943(7) 0.098(7) Uani 1 d . . .
H8A H 0.0414 0.1495 0.1246 0.117 Uiso 1 calc R . .
H8B H 0.2088 0.2034 0.1075 0.117 Uiso 1 calc R . .
C25 C 0.131(2) -0.1790(14) 0.0813(11) 0.106(9) Uani 1 d . . .
H7A H 0.0478 -0.2387 0.0865 0.128 Uiso 1 calc R . .
H7B H 0.218 -0.1998 0.1098 0.128 Uiso 1 calc R . .
C26 C 0.0715(13) -0.0688(11) 0.0987(5) 0.047(3) Uani 1 d . . .
H9A H 0.0239 -0.0726 0.1404 0.056 Uiso 1 calc R . .
H9B H -0.0089 -0.0416 0.0689 0.056 Uiso 1 calc R . .
C32 C 0.0713(13) -0.1802(9) -0.0378(6) 0.053(3) Uani 1 d . . .
H10A H 0.0195 -0.258 -0.0413 0.063 Uiso 1 calc R . .
H10B H -0.0067 -0.1224 -0.0225 0.063 Uiso 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu01 0.0198(2) 0.01231(19) 0.01414(19) -0.0009(3) 0 0
Cl1 0.0178(9) 0.0174(9) 0.0291(10) -0.0027(18) 0 0
S1 0.0301(9) 0.0377(14) 0.0253(8) 0.0117(9) -0.0022(7) 0.0056(10)
O2 0.027(3) 0.055(3) 0.041(3) 0.008(4) -0.004(2) 0.007(8)
F3 0.065(4) 0.040(3) 0.039(3) 0.003(2) -0.028(3) 0.003(3)
F2 0.071(5) 0.022(2) 0.062(4) 0.001(2) -0.004(3) 0.006(3)
C2 0.025(5) 0.034(5) 0.021(4) -0.001(3) -0.003(4) 0.011(4)
N2 0.020(3) 0.024(3) 0.032(4) 0.007(3) -0.005(3) 0.002(3)
N1 0.018(3) 0.020(3) 0.026(3) -0.007(3) 0.003(3) -0.004(3)
N5 0.029(3) 0.098(7) 0.022(3) 0.007(6) 0.008(2) -0.011(8)
O3 0.083(6) 0.103(8) 0.026(3) 0.005(4) -0.001(3) 0.018(6)
C7 0.027(5) 0.026(4) 0.042(5) 0.005(4) -0.009(5) -0.004(4)
F1 0.032(3) 0.074(5) 0.106(6) 0.033(4) 0.017(4) 0.015(3)
N4 0.029(4) 0.013(3) 0.115(8) 0.007(6) -0.030(8) -0.004(2)
O1 0.060(5) 0.030(3) 0.083(6) 0.022(4) -0.014(5) -0.015(4)
C6 0.023(3) 0.013(3) 0.051(5) -0.005(5) 0.009(7) -0.003(2)
C12 0.045(4) 0.044(5) 0.021(3) -0.004(5) 0.006(3) -0.009(7)
C1 0.025(5) 0.028(4) 0.022(4) -0.005(3) 0.006(4) -0.010(4)
C4 0.031(4) 0.024(4) 0.031(4) 0.000(3) -0.001(3) 0.001(3)
C11 0.029(4) 0.024(4) 0.029(4) 0.003(3) -0.004(3) -0.012(3)
C5 0.021(4) 0.019(3) 0.022(3) -0.004(3) -0.005(3) 0.004(3)
C9 0.057(7) 0.040(5) 0.045(6) 0.023(4) -0.028(5) -0.019(5)
C10 0.056(6) 0.038(5) 0.025(4) 0.007(4) -0.014(4) -0.018(5)
C33 0.027(4) 0.032(4) 0.041(5) 0.002(4) 0.001(4) 0.003(4)
C8 0.032(6) 0.034(5) 0.055(7) 0.017(5) -0.023(6) -0.008(5)
C3 0.029(4) 0.024(4) 0.037(4) -0.004(3) 0.004(4) 0.006(3)
C27 0.026(9) 0.20(2) 0.067(9) -0.094(11) 0.016(7) 0.008(10)
C25 0.021(9) 0.079(9) 0.22(2) 0.116(13) 0.006(11) -0.006(7)
C26 0.034(6) 0.060(7) 0.047(6) 0.014(5) -0.005(5) -0.006(5)
C32 0.034(6) 0.029(5) 0.095(9) -0.006(5) -0.035(6) 0.005(4)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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
Eu01 N2 2.596(6) . ?
Eu01 N2 2.596(6) 3 ?
Eu01 N1 2.626(6) . ?
Eu01 N1 2.626(6) 3 ?
Eu01 N5 2.627(6) 3 ?
Eu01 N5 2.627(6) . ?
Eu01 N4 2.652(6) . ?
Eu01 N4 2.652(6) 3 ?
Eu01 Cl1 2.725(2) . ?
S1 O2 1.422(6) . ?
S1 O3 1.422(8) . ?
S1 O1 1.436(7) . ?
S1 C33 1.804(9) . ?
F3 C33 1.329(11) . ?
F2 C33 1.327(11) . ?
C2 C1 1.355(13) . ?
C2 C3 1.397(13) . ?
N2 C7 1.321(14) . ?
N2 C11 1.353(11) . ?
N1 C1 1.357(12) . ?
N1 C5 1.360(10) . ?
N5 C26 1.442(15) . ?
N5 C12 1.498(10) . ?
N5 C27 1.65(2) . ?
C7 C8 1.405(15) . ?
F1 C33 1.339(11) . ?
N4 C32 1.418(14) . ?
N4 C6 1.496(9) . ?
N4 C25 1.74(3) . ?
C6 C5 1.531(12) . ?
C12 C11 1.503(14) . ?
C4 C5 1.359(10) . ?
C4 C3 1.401(12) . ?
C11 C10 1.380(11) . ?
C9 C8 1.354(17) . ?
C9 C10 1.389(16) . ?
C27 C32 1.35(2) 3 ?
C25 C26 1.37(2) . ?
C32 C27 1.35(2) 3 ?

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
N2 Eu01 N2 143.9(3) . 3 ?
N2 Eu01 N1 82.5(2) . . ?
N2 Eu01 N1 86.7(2) 3 . ?
N2 Eu01 N1 86.7(2) . 3 ?
N2 Eu01 N1 82.5(2) 3 3 ?
N1 Eu01 N1 144.5(3) . 3 ?
N2 Eu01 N5 141.1(4) . 3 ?
N2 Eu01 N5 66.2(3) 3 3 ?
N1 Eu01 N5 74.6(3) . 3 ?
N1 Eu01 N5 129.4(4) 3 3 ?
N2 Eu01 N5 66.2(3) . . ?
N2 Eu01 N5 141.1(4) 3 . ?
N1 Eu01 N5 129.4(4) . . ?
N1 Eu01 N5 74.6(3) 3 . ?
N5 Eu01 N5 105.4(3) 3 . ?
N2 Eu01 N4 74.3(3) . . ?
N2 Eu01 N4 130.8(4) 3 . ?
N1 Eu01 N4 65.3(3) . . ?
N1 Eu01 N4 142.6(4) 3 . ?
N5 Eu01 N4 67.7(4) 3 . ?
N5 Eu01 N4 68.3(5) . . ?
N2 Eu01 N4 130.8(4) . 3 ?
N2 Eu01 N4 74.3(3) 3 3 ?
N1 Eu01 N4 142.6(4) . 3 ?
N1 Eu01 N4 65.3(3) 3 3 ?
N5 Eu01 N4 68.3(5) 3 3 ?
N5 Eu01 N4 67.7(4) . 3 ?
N4 Eu01 N4 103.6(3) . 3 ?
N2 Eu01 Cl1 71.97(15) . . ?
N2 Eu01 Cl1 71.97(15) 3 . ?
N1 Eu01 Cl1 72.26(14) . . ?
N1 Eu01 Cl1 72.26(14) 3 . ?
N5 Eu01 Cl1 127.31(16) 3 . ?
N5 Eu01 Cl1 127.31(16) . . ?
N4 Eu01 Cl1 128.22(14) . . ?
N4 Eu01 Cl1 128.22(14) 3 . ?
O2 S1 O3 115.5(5) . . ?
O2 S1 O1 114.1(5) . . ?
O3 S1 O1 114.8(6) . . ?
O2 S1 C33 103.3(4) . . ?
O3 S1 C33 103.9(5) . . ?
O1 S1 C33 103.1(5) . . ?
C1 C2 C3 118.1(10) . . ?
C7 N2 C11 117.7(8) . . ?
C7 N2 Eu01 123.7(6) . . ?
C11 N2 Eu01 117.7(5) . . ?
C1 N1 C5 116.7(7) . . ?
C1 N1 Eu01 123.5(5) . . ?
C5 N1 Eu01 119.5(5) . . ?
C26 N5 C12 110.6(9) . . ?
C26 N5 C27 103.6(10) . . ?
C12 N5 C27 113.2(10) . . ?
C26 N5 Eu01 117.3(7) . . ?
C12 N5 Eu01 108.0(5) . . ?
C27 N5 Eu01 104.1(7) . . ?
N2 C7 C8 123.6(11) . . ?
C32 N4 C6 111.9(10) . . ?
C32 N4 C25 109.0(10) . . ?
C6 N4 C25 109.2(10) . . ?
C32 N4 Eu01 114.3(7) . . ?
C6 N4 Eu01 110.0(4) . . ?
C25 N4 Eu01 101.8(7) . . ?
N4 C6 C5 115.8(8) . . ?
N5 C12 C11 117.4(8) . . ?
C2 C1 N1 124.1(9) . . ?
C5 C4 C3 118.4(8) . . ?
N2 C11 C10 121.8(8) . . ?
N2 C11 C12 117.3(7) . . ?
C10 C11 C12 120.7(8) . . ?
C4 C5 N1 123.5(7) . . ?
C4 C5 C6 119.9(7) . . ?
N1 C5 C6 116.6(6) . . ?
C8 C9 C10 119.1(9) . . ?
C11 C10 C9 119.5(9) . . ?
F2 C33 F3 106.6(7) . . ?
F2 C33 F1 106.9(8) . . ?
F3 C33 F1 108.0(8) . . ?
F2 C33 S1 111.7(7) . . ?
F3 C33 S1 111.7(6) . . ?
F1 C33 S1 111.6(6) . . ?
C9 C8 C7 118.2(12) . . ?
C2 C3 C4 119.2(8) . . ?
C32 C27 N5 116.8(9) 3 . ?
C26 C25 N4 115.1(10) . . ?
C25 C26 N5 104.7(11) . . ?
C27 C32 N4 107.8(12) 3 . ?


# Attachment 'Eu1Cl3.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2007-12-20 at 14:42:45
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\cifdoc.dat
# CIF files read : test3-071219-2

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_test3-071219-2
_database_code_depnum_ccdc_archive 'CCDC 641702'

_audit_creation_date             2007-12-20T14:42:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'C128 H160 Cl12 Eu4 N32'
_chemical_formula_weight         3180.16
_chemical_absolute_configuration unk

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'F 4 3 2'

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

_cell_length_a                   47.958(5)
_cell_length_b                   47.958(5)
_cell_length_c                   47.958(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     110302(20)
_cell_formula_units_Z            24
_cell_measurement_temperature    113(2)

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2500
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             38592
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_type   none

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_reflns_number            220444
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_reflns_number_total             10581
_reflns_number_gt                10097
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1368P)^2^+4105.4082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10581
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.272
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.002
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_diff_density_max         4.725
_refine_diff_density_min         -1.042

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Eu01 Eu 0.751280(13) 0.927009(9) 0.861438(9) 0.02765(16) Uani 1 d . . .
N4 N 0.7175(2) 0.9125(2) 0.9010(2) 0.039(2) Uani 1 d . . .
Cl1 Cl 0.78436(6) 0.91455(6) 0.90694(6) 0.0340(6) Uani 1 d . . .
N7 N 0.7513(3) 0.97309(17) 0.83017(19) 0.044(2) Uani 1 d . . .
N1 N 0.7631(2) 0.87419(19) 0.8587(2) 0.037(2) Uani 1 d . . .
N3 N 0.7573(2) 0.97272(19) 0.8883(2) 0.039(2) Uani 1 d . . .
N2 N 0.8026(2) 0.9356(2) 0.8465(2) 0.036(2) Uani 1 d . . .
N6 N 0.7622(2) 0.9166(3) 0.8079(2) 0.047(3) Uani 1 d . . .
C13 C 0.7538(4) 0.9734(2) 0.9164(3) 0.049(3) Uani 1 d . . .
H13 H 0.75 0.9569 0.9259 0.059 Uiso 1 calc R . .
C1 C 0.7901(3) 0.8662(2) 0.8613(2) 0.039(3) Uani 1 d . . .
H1 H 0.8037 0.8792 0.8659 0.046 Uiso 1 calc R . .
N5 N 0.7122(2) 0.8947(2) 0.8387(2) 0.041(2) Uani 1 d . . .
N8 N 0.7024(2) 0.9515(2) 0.8602(2) 0.045(2) Uani 1 d . . .
C12 C 0.7916(2) 0.9090(3) 0.8051(2) 0.039(3) Uani 1 d . . .
H12A H 0.7966 0.91 0.7855 0.046 Uiso 1 calc R . .
H12B H 0.7937 0.8897 0.8109 0.046 Uiso 1 calc R . .
C27 C 0.7554(4) 0.9398(3) 0.7898(2) 0.052(4) Uani 1 d . . .
H27A H 0.7353 0.9408 0.7877 0.062 Uiso 1 calc R . .
H27B H 0.7633 0.9365 0.7715 0.062 Uiso 1 calc R . .
C5 C 0.7440(2) 0.8562(2) 0.8517(2) 0.035(3) Uani 1 d . . .
C4 C 0.7503(3) 0.8278(2) 0.8465(3) 0.044(2) Uani 1 d . . .
H4 H 0.7367 0.815 0.8412 0.052 Uiso 1 calc R . .
C11 C 0.8117(3) 0.9262(3) 0.8212(2) 0.041(3) Uani 1 d . . .
C3 C 0.7787(3) 0.8203(3) 0.8500(3) 0.054(4) Uani 1 d . . .
H3 H 0.7839 0.8019 0.847 0.064 Uiso 1 calc R . .
C26 C 0.7447(3) 0.8917(3) 0.7985(2) 0.045(3) Uani 1 d . . .
H26A H 0.7446 0.8908 0.7783 0.054 Uiso 1 calc R . .
H26B H 0.753 0.8746 0.8055 0.054 Uiso 1 calc R . .
C19 C 0.7216(3) 0.8890(2) 0.9170(3) 0.043(3) Uani 1 d . . .
H19 H 0.7375 0.8782 0.914 0.051 Uiso 1 calc R . .
C30 C 0.7060(3) 0.9817(3) 0.8495(3) 0.045(3) Uani 1 d . . .
H30A H 0.6878 0.9896 0.8453 0.054 Uiso 1 calc R . .
H30B H 0.7146 0.993 0.8639 0.054 Uiso 1 calc R . .
C14 C 0.7560(4) 0.9988(4) 0.9314(3) 0.073(5) Uani 1 d . . .
H14 H 0.7534 0.9992 0.9506 0.087 Uiso 1 calc R . .
C22 C 0.6753(3) 0.9208(3) 0.9263(3) 0.056(4) Uani 1 d . . .
H22 H 0.6595 0.9317 0.9293 0.067 Uiso 1 calc R . .
C2 C 0.7975(3) 0.8379(2) 0.8570(3) 0.042(3) Uani 1 d . . .
H2 H 0.8159 0.8322 0.8593 0.05 Uiso 1 calc R . .
C7 C 0.8211(3) 0.9506(2) 0.8618(2) 0.037(2) Uani 1 d . . .
H7 H 0.8155 0.9569 0.8793 0.045 Uiso 1 calc R . .
C9 C 0.8570(3) 0.9473(3) 0.8281(3) 0.048(3) Uani 1 d . . .
H9 H 0.8751 0.9509 0.8222 0.058 Uiso 1 calc R . .
C32 C 0.6839(3) 0.9062(3) 0.8457(3) 0.051(3) Uani 1 d . . .
H32A H 0.6701 0.8979 0.8335 0.061 Uiso 1 calc R . .
H32B H 0.6792 0.9012 0.8647 0.061 Uiso 1 calc R . .
C20 C 0.7033(3) 0.8811(2) 0.9370(3) 0.039(3) Uani 1 d . . .
H20 H 0.7067 0.8648 0.947 0.047 Uiso 1 calc R . .
C28 C 0.7659(3) 0.9669(3) 0.8006(3) 0.047(3) Uani 1 d . . .
H28A H 0.7615 0.9817 0.7875 0.056 Uiso 1 calc R . .
H28B H 0.786 0.9661 0.8028 0.056 Uiso 1 calc R . .
C24 C 0.6911(3) 0.9542(3) 0.8893(3) 0.044(3) Uani 1 d . . .
H24A H 0.6714 0.9589 0.8884 0.053 Uiso 1 calc R . .
H24B H 0.7006 0.9693 0.8988 0.053 Uiso 1 calc R . .
C25 C 0.7158(3) 0.8943(4) 0.8089(3) 0.059(4) Uani 1 d . . .
H25A H 0.7079 0.9113 0.8014 0.07 Uiso 1 calc R . .
H25B H 0.705 0.8789 0.8015 0.07 Uiso 1 calc R . .
C10 C 0.8383(3) 0.9315(3) 0.8114(3) 0.046(3) Uani 1 d . . .
H10 H 0.8439 0.9248 0.7941 0.055 Uiso 1 calc R . .
C16 C 0.7653(3) 1.0218(3) 0.8885(3) 0.049(3) Uani 1 d . . .
H16 H 0.7692 1.0379 0.8785 0.059 Uiso 1 calc R . .
C21 C 0.6807(3) 0.8957(3) 0.9429(3) 0.058(4) Uani 1 d . . .
H21 H 0.6686 0.8902 0.957 0.069 Uiso 1 calc R . .
C15 C 0.7621(4) 1.0231(3) 0.9168(4) 0.067(5) Uani 1 d . . .
H15 H 0.7639 1.04 0.9261 0.08 Uiso 1 calc R . .
C18 C 0.7678(3) 0.9960(3) 0.8449(3) 0.045(3) Uani 1 d . . .
H18A H 0.7875 0.993 0.8415 0.055 Uiso 1 calc R . .
H18B H 0.7628 1.0139 0.8369 0.055 Uiso 1 calc R . .
C31 C 0.6829(3) 0.9371(4) 0.8427(3) 0.063(4) Uani 1 d . . .
H31A H 0.6866 0.9419 0.8234 0.076 Uiso 1 calc R . .
H31B H 0.6642 0.9434 0.8471 0.076 Uiso 1 calc R . .
C23 C 0.6946(3) 0.9276(3) 0.9062(3) 0.043(3) Uani 1 d . . .
C6 C 0.7137(3) 0.8663(3) 0.8501(3) 0.045(3) Uani 1 d . . .
H6A H 0.7031 0.8538 0.8384 0.054 Uiso 1 calc R . .
H6B H 0.7055 0.866 0.8686 0.054 Uiso 1 calc R . .
C29 C 0.7231(3) 0.9826(3) 0.8248(3) 0.055(4) Uani 1 d . . .
H29A H 0.7237 1.0016 0.8177 0.066 Uiso 1 calc R . .
H29B H 0.7148 0.971 0.8105 0.066 Uiso 1 calc R . .
C8 C 0.8474(3) 0.9571(3) 0.8532(3) 0.049(3) Uani 1 d . . .
H8 H 0.8588 0.9682 0.8643 0.058 Uiso 1 calc R . .
C17 C 0.7629(3) 0.9967(2) 0.8747(3) 0.040(3) Uani 1 d . . .
Cl2 Cl 0.73907(6) 1.05796(6) 0.81595(6) 0.0370(6) Uani 1 d . . .
Cl3 Cl 0.63059(10) 1 0.86941(10) 0.085(2) Uani 1 d S . .
Cl4 Cl 0.7816(4) 1 1 0.149(7) Uani 1 d S . .
Cl5 Cl 0.69474(11) 0.80526(11) 0.80526(11) 0.0555(18) Uani 0.75 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu01 0.0338(3) 0.0216(2) 0.0276(2) 0.00224(16) 0.0006(2) -0.0008(2)
N4 0.050(6) 0.034(5) 0.032(5) 0.008(4) -0.005(4) 0.007(4)
Cl1 0.0428(15) 0.0298(13) 0.0295(12) 0.0055(10) -0.0035(11) 0.0010(11)
N7 0.066(6) 0.025(4) 0.040(5) 0.004(3) -0.004(6) -0.008(6)
N1 0.048(5) 0.028(4) 0.033(5) 0.011(4) 0.000(4) -0.005(4)
N3 0.053(7) 0.028(4) 0.037(5) 0.003(4) -0.009(4) 0.002(4)
N2 0.045(6) 0.030(5) 0.034(5) 0.011(4) -0.002(4) -0.006(4)
N6 0.037(5) 0.066(7) 0.036(5) -0.008(5) -0.008(4) 0.003(5)
C13 0.084(11) 0.022(5) 0.042(6) -0.003(4) -0.015(7) 0.000(6)
C1 0.043(6) 0.036(6) 0.037(6) 0.016(5) 0.014(5) 0.014(5)
N5 0.042(5) 0.035(5) 0.047(6) -0.003(4) -0.011(5) -0.002(4)
N8 0.046(6) 0.046(6) 0.042(6) 0.004(5) 0.002(5) 0.011(5)
C12 0.034(6) 0.055(7) 0.026(5) -0.010(5) 0.008(4) -0.007(5)
C27 0.082(12) 0.042(6) 0.031(6) 0.001(5) 0.002(6) -0.020(7)
C5 0.050(8) 0.034(5) 0.021(4) 0.008(4) -0.005(4) 0.000(5)
C4 0.047(6) 0.030(5) 0.054(6) 0.004(4) 0.014(7) 0.007(6)
C11 0.050(7) 0.041(6) 0.032(6) 0.016(5) -0.004(5) 0.008(5)
C3 0.063(9) 0.026(6) 0.072(9) 0.002(6) 0.010(7) 0.008(6)
C26 0.053(9) 0.053(7) 0.029(5) -0.002(5) -0.008(5) 0.005(6)
C19 0.056(8) 0.030(6) 0.042(6) -0.001(5) 0.000(6) 0.010(5)
C30 0.034(6) 0.037(6) 0.064(8) 0.002(6) -0.011(6) 0.016(5)
C14 0.094(14) 0.067(10) 0.057(9) -0.035(8) -0.012(8) 0.008(10)
C22 0.061(8) 0.050(8) 0.057(8) 0.012(6) 0.034(7) 0.018(6)
C2 0.048(7) 0.033(6) 0.045(7) 0.008(5) 0.006(5) 0.014(5)
C7 0.052(7) 0.033(5) 0.026(5) 0.001(4) 0.000(5) -0.004(5)
C9 0.037(6) 0.057(8) 0.050(7) 0.025(6) 0.006(5) -0.002(6)
C32 0.041(7) 0.066(9) 0.046(7) 0.002(6) -0.007(6) -0.026(6)
C20 0.046(7) 0.025(5) 0.046(6) 0.008(5) 0.011(5) 0.004(5)
C28 0.052(8) 0.058(8) 0.031(6) 0.023(6) 0.001(5) -0.004(6)
C24 0.046(7) 0.046(7) 0.040(6) 0.004(5) 0.007(5) 0.022(6)
C25 0.050(8) 0.066(10) 0.060(9) -0.005(7) -0.004(7) -0.024(7)
C10 0.049(7) 0.046(7) 0.043(7) 0.013(6) 0.006(6) -0.011(6)
C16 0.052(8) 0.027(6) 0.068(9) -0.021(6) 0.014(7) -0.002(5)
C21 0.064(9) 0.056(9) 0.054(8) 0.018(7) 0.019(7) -0.001(7)
C15 0.078(10) 0.030(6) 0.092(12) -0.015(7) 0.037(9) -0.012(7)
C18 0.050(7) 0.045(7) 0.041(7) 0.004(5) -0.022(5) 0.006(6)
C31 0.047(8) 0.082(12) 0.060(9) 0.027(8) 0.001(7) 0.020(8)
C23 0.056(8) 0.037(6) 0.037(6) 0.007(5) 0.001(5) 0.006(6)
C6 0.030(6) 0.036(6) 0.068(9) -0.001(6) 0.010(6) -0.007(5)
C29 0.039(7) 0.044(7) 0.081(10) 0.026(7) -0.027(7) -0.008(6)
C8 0.042(7) 0.032(6) 0.071(9) 0.011(6) -0.007(6) -0.003(5)
C17 0.043(6) 0.028(5) 0.049(7) 0.009(5) -0.007(5) 0.007(5)
Cl2 0.0384(13) 0.0346(13) 0.0380(14) 0.0066(11) 0.0044(11) 0.0002(11)
Cl3 0.065(2) 0.124(6) 0.065(2) 0.001(3) -0.009(3) 0.001(3)
Cl4 0.36(2) 0.044(3) 0.044(3) 0 0 0
Cl5 0.0555(18) 0.0555(18) 0.0555(18) 0.006(2) -0.006(2) -0.006(2)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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
Eu01 N3 2.560(10) . ?
Eu01 N4 2.591(11) . ?
Eu01 N2 2.599(10) . ?
Eu01 N1 2.599(10) . ?
Eu01 N8 2.625(11) . ?
Eu01 N5 2.665(10) . ?
Eu01 N6 2.669(11) . ?
Eu01 N7 2.671(9) . ?
Eu01 Cl1 2.763(3) . ?
N4 C23 1.336(17) . ?
N4 C19 1.378(15) . ?
N7 C29 1.451(18) . ?
N7 C18 1.525(16) . ?
N7 C28 1.611(17) . ?
N1 C5 1.301(15) . ?
N1 C1 1.355(15) . ?
N3 C17 1.351(15) . ?
N3 C13 1.355(16) . ?
N2 C7 1.358(16) . ?
N2 C11 1.367(16) . ?
N6 C27 1.449(17) . ?
N6 C12 1.461(16) . ?
N6 C26 1.527(17) . ?
C13 C14 1.421(18) . ?
C1 C2 1.418(16) . ?
N5 C25 1.436(19) . ?
N5 C6 1.471(16) . ?
N5 C32 1.503(18) . ?
N8 C31 1.44(2) . ?
N8 C24 1.504(16) . ?
N8 C30 1.546(17) . ?
C12 C11 1.487(17) . ?
C27 C28 1.486(19) . ?
C5 C4 1.414(15) . ?
C5 C6 1.535(16) . ?
C4 C3 1.42(2) . ?
C11 C10 1.384(18) . ?
C3 C2 1.28(2) . ?
C26 C25 1.48(2) . ?
C19 C20 1.357(17) . ?
C30 C29 1.44(2) . ?
C14 C15 1.39(2) . ?
C22 C23 1.377(17) . ?
C22 C21 1.47(2) . ?
C7 C8 1.362(19) . ?
C9 C8 1.37(2) . ?
C9 C10 1.42(2) . ?
C32 C31 1.49(2) . ?
C20 C21 1.318(19) . ?
C24 C23 1.520(17) . ?
C16 C15 1.37(2) . ?
C16 C17 1.377(17) . ?
C18 C17 1.448(17) . ?

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
N3 Eu01 N4 86.0(3) . . ?
N3 Eu01 N2 84.0(3) . . ?
N4 Eu01 N2 146.9(3) . . ?
N3 Eu01 N1 146.7(3) . . ?
N4 Eu01 N1 85.0(3) . . ?
N2 Eu01 N1 86.3(3) . . ?
N3 Eu01 N8 74.2(3) . . ?
N4 Eu01 N8 65.0(3) . . ?
N2 Eu01 N8 140.3(3) . . ?
N1 Eu01 N8 129.1(4) . . ?
N3 Eu01 N5 141.6(3) . . ?
N4 Eu01 N5 72.8(3) . . ?
N2 Eu01 N5 130.3(3) . . ?
N1 Eu01 N5 64.3(3) . . ?
N8 Eu01 N5 67.8(3) . . ?
N3 Eu01 N6 128.5(4) . . ?
N4 Eu01 N6 141.1(4) . . ?
N2 Eu01 N6 65.0(3) . . ?
N1 Eu01 N6 74.2(3) . . ?
N8 Eu01 N6 103.8(3) . . ?
N5 Eu01 N6 68.6(3) . . ?
N3 Eu01 N7 64.8(3) . . ?
N4 Eu01 N7 129.3(4) . . ?
N2 Eu01 N7 73.3(4) . . ?
N1 Eu01 N7 141.1(3) . . ?
N8 Eu01 N7 67.5(4) . . ?
N5 Eu01 N7 104.5(3) . . ?
N6 Eu01 N7 67.3(3) . . ?
N3 Eu01 Cl1 73.9(2) . . ?
N4 Eu01 Cl1 73.9(2) . . ?
N2 Eu01 Cl1 73.0(2) . . ?
N1 Eu01 Cl1 72.8(2) . . ?
N8 Eu01 Cl1 128.9(3) . . ?
N5 Eu01 Cl1 127.0(2) . . ?
N6 Eu01 Cl1 127.3(2) . . ?
N7 Eu01 Cl1 128.5(3) . . ?
C23 N4 C19 117.3(11) . . ?
C23 N4 Eu01 120.3(8) . . ?
C19 N4 Eu01 122.4(8) . . ?
C29 N7 C18 109.9(10) . . ?
C29 N7 C28 107.8(10) . . ?
C18 N7 C28 108.4(10) . . ?
C29 N7 Eu01 111.1(8) . . ?
C18 N7 Eu01 109.6(7) . . ?
C28 N7 Eu01 110.0(7) . . ?
C5 N1 C1 120.4(10) . . ?
C5 N1 Eu01 120.4(8) . . ?
C1 N1 Eu01 118.6(8) . . ?
C17 N3 C13 119.0(10) . . ?
C17 N3 Eu01 120.5(8) . . ?
C13 N3 Eu01 120.4(7) . . ?
C7 N2 C11 116.7(11) . . ?
C7 N2 Eu01 123.6(8) . . ?
C11 N2 Eu01 119.6(8) . . ?
C27 N6 C12 110.9(11) . . ?
C27 N6 C26 107.4(9) . . ?
C12 N6 C26 107.8(10) . . ?
C27 N6 Eu01 112.9(8) . . ?
C12 N6 Eu01 109.0(7) . . ?
C26 N6 Eu01 108.7(7) . . ?
N3 C13 C14 121.1(13) . . ?
N1 C1 C2 119.9(12) . . ?
C25 N5 C6 110.5(11) . . ?
C25 N5 C32 109.7(11) . . ?
C6 N5 C32 107.6(10) . . ?
C25 N5 Eu01 109.3(8) . . ?
C6 N5 Eu01 110.5(8) . . ?
C32 N5 Eu01 109.2(7) . . ?
C31 N8 C24 110.4(12) . . ?
C31 N8 C30 109.3(11) . . ?
C24 N8 C30 105.7(10) . . ?
C31 N8 Eu01 112.3(9) . . ?
C24 N8 Eu01 109.8(7) . . ?
C30 N8 Eu01 109.0(7) . . ?
N6 C12 C11 115.9(10) . . ?
N6 C27 C28 112.6(11) . . ?
N1 C5 C4 122.3(12) . . ?
N1 C5 C6 117.9(10) . . ?
C4 C5 C6 119.7(11) . . ?
C5 C4 C3 115.2(13) . . ?
N2 C11 C10 122.3(12) . . ?
N2 C11 C12 116.0(11) . . ?
C10 C11 C12 121.6(11) . . ?
C2 C3 C4 122.7(12) . . ?
C25 C26 N6 110.4(11) . . ?
C20 C19 N4 121.9(12) . . ?
C29 C30 N8 111.5(11) . . ?
C15 C14 C13 118.5(14) . . ?
C23 C22 C21 117.1(12) . . ?
C3 C2 C1 119.4(13) . . ?
N2 C7 C8 124.0(12) . . ?
C8 C9 C10 117.9(12) . . ?
C31 C32 N5 111.9(11) . . ?
C21 C20 C19 122.3(12) . . ?
C27 C28 N7 108.8(10) . . ?
N8 C24 C23 112.4(10) . . ?
N5 C25 C26 116.7(12) . . ?
C11 C10 C9 119.1(13) . . ?
C15 C16 C17 120.7(13) . . ?
C20 C21 C22 117.8(12) . . ?
C16 C15 C14 119.0(13) . . ?
C17 C18 N7 113.0(11) . . ?
N8 C31 C32 113.7(12) . . ?
N4 C23 C22 123.6(11) . . ?
N4 C23 C24 116.6(11) . . ?
C22 C23 C24 119.8(12) . . ?
N5 C6 C5 111.1(9) . . ?
C30 C29 N7 111.9(11) . . ?
C7 C8 C9 119.8(13) . . ?
N3 C17 C16 121.7(12) . . ?
N3 C17 C18 119.3(11) . . ?
C16 C17 C18 119.0(12) . . ?

# Attachment 'Eu1ClPF6.cif'

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_Eu1ClPF6
_database_code_depnum_ccdc_archive 'CCDC 641703'

_audit_creation_date             2007-12-10T22:03:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'C32 H40 Cl Eu F12 N8 P2'
_chemical_formula_weight         1014.06
_chemical_absolute_configuration unk

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P22121

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

_cell_length_a                   7.8902(5)
_cell_length_b                   11.1217(7)
_cell_length_c                   20.804(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1825.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_type   none

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_reflns_number            14755
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_reflns_number_total             4186
_reflns_number_gt                3744
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+4.5859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4186
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1528
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.32(3)
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.685

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Eu1 Eu 0.03541(6) 0 0 0.02394(16) Uani 1 d S . .
P1 P 0.3476(3) 0.4830(3) 0.79549(11) 0.0374(6) Uani 1 d . . .
Cl1 Cl -0.2449(6) 0 0 0.0807(11) Uani 1 d S . .
C2 C -0.2458(16) 0.2673(9) 0.1459(6) 0.038(3) Uani 1 d . . .
H2 H -0.3326 0.2565 0.1756 0.045 Uiso 1 calc R . .
F3 F 0.3296(11) 0.4944(8) 0.7200(3) 0.086(2) Uani 1 d . . .
F1 F 0.3751(12) 0.3398(5) 0.7887(3) 0.063(2) Uani 1 d . . .
N1 N -0.0570(10) 0.1830(6) 0.0675(3) 0.0328(16) Uani 1 d . . .
F6 F 0.3188(12) 0.6201(5) 0.8049(3) 0.073(3) Uani 1 d . . .
N2 N -0.0582(9) 0.1301(6) -0.0939(3) 0.0312(15) Uani 1 d . . .
F4 F 0.5428(8) 0.5011(10) 0.7855(4) 0.082(2) Uani 1 d . . .
N4 N 0.2455(8) -0.0057(9) -0.1009(3) 0.0376(15) Uani 1 d . . .
C16 C 0.3795(16) 0.1826(9) 0.0470(6) 0.055(3) Uani 1 d . . .
H16A H 0.424 0.2624 0.0554 0.065 Uiso 1 calc R . .
H16B H 0.4715 0.1339 0.0304 0.065 Uiso 1 calc R . .
N3 N 0.2470(8) 0.1912(5) -0.0018(6) 0.0396(14) Uani 1 d . . .
C5 C 0.0147(12) 0.2918(7) 0.0601(4) 0.0340(18) Uani 1 d . . .
C15 C 0.3201(14) -0.1299(8) -0.1083(4) 0.041(2) Uani 1 d . . .
H15A H 0.2352 -0.1825 -0.1269 0.05 Uiso 1 calc R . .
H15B H 0.4147 -0.126 -0.1381 0.05 Uiso 1 calc R . .
F5 F 0.3820(17) 0.4707(6) 0.8702(3) 0.117(4) Uani 1 d . . .
C1 C -0.1848(14) 0.1712(8) 0.1090(5) 0.035(2) Uani 1 d . . .
H1 H -0.2355 0.0962 0.1136 0.042 Uiso 1 calc R . .
C3 C -0.1712(13) 0.3800(8) 0.1364(4) 0.042(2) Uani 1 d . . .
H3 H -0.2095 0.4469 0.159 0.05 Uiso 1 calc R . .
C6 C 0.1493(10) 0.3035(6) 0.0086(6) 0.037(2) Uani 1 d . . .
H6A H 0.0955 0.3265 -0.0315 0.044 Uiso 1 calc R . .
H6B H 0.227 0.3672 0.0205 0.044 Uiso 1 calc R . .
C12 C 0.1491(11) 0.0274(8) -0.1609(4) 0.038(2) Uani 1 d . . .
H12A H 0.2297 0.0528 -0.1934 0.045 Uiso 1 calc R . .
H12B H 0.0923 -0.0439 -0.177 0.045 Uiso 1 calc R . .
C7 C -0.1870(14) 0.2091(8) -0.0873(5) 0.037(2) Uani 1 d . . .
H7 H -0.2432 0.2131 -0.0481 0.045 Uiso 1 calc R . .
C11 C 0.0188(11) 0.1257(7) -0.1524(4) 0.0301(16) Uani 1 d . . .
C4 C -0.0401(13) 0.3903(7) 0.0931(4) 0.0366(19) Uani 1 d . . .
H4 H 0.0111 0.4645 0.0864 0.044 Uiso 1 calc R . .
C14 C 0.3870(14) 0.0800(10) -0.0937(5) 0.045(2) Uani 1 d . . .
H14A H 0.4415 0.0909 -0.1351 0.055 Uiso 1 calc R . .
H14B H 0.4701 0.0465 -0.0644 0.055 Uiso 1 calc R . .
C10 C -0.0269(12) 0.1985(7) -0.2019(4) 0.0347(18) Uani 1 d . . .
H10 H 0.0299 0.1937 -0.241 0.042 Uiso 1 calc R . .
C13 C 0.3313(16) 0.1983(10) -0.0692(6) 0.051(3) Uani 1 d . . .
H13A H 0.2512 0.233 -0.0994 0.062 Uiso 1 calc R . .
H13B H 0.4286 0.2515 -0.0669 0.062 Uiso 1 calc R . .
F2 F 0.1521(10) 0.4619(8) 0.8013(7) 0.142(5) Uani 1 d . . .
C9 C -0.1597(12) 0.2806(8) -0.1938(4) 0.0370(19) Uani 1 d . . .
H9 H -0.1926 0.3314 -0.2271 0.044 Uiso 1 calc R . .
C8 C -0.2386(15) 0.2839(8) -0.1361(5) 0.032(2) Uani 1 d . . .
H8 H -0.328 0.3369 -0.1294 0.038 Uiso 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu1 0.0350(3) 0.0149(2) 0.0219(2) 0.0007(3) 0 0
P1 0.0361(10) 0.0355(17) 0.0407(11) -0.0029(11) -0.0021(8) 0.0007(10)
Cl1 0.097(3) 0.069(2) 0.077(3) -0.011(4) 0 0
C2 0.035(6) 0.030(5) 0.048(6) -0.008(4) 0.008(5) -0.005(4)
F3 0.141(6) 0.063(4) 0.055(3) -0.014(4) -0.029(4) 0.045(7)
F1 0.098(6) 0.028(3) 0.064(4) 0.001(3) -0.018(4) 0.006(3)
N1 0.041(4) 0.022(3) 0.035(4) -0.001(3) -0.002(3) -0.005(3)
F6 0.123(7) 0.019(3) 0.077(4) -0.015(3) -0.044(5) 0.016(4)
N2 0.034(4) 0.029(3) 0.030(3) 0.006(3) 0.007(3) 0.002(3)
F4 0.059(4) 0.077(5) 0.110(6) 0.005(6) 0.009(3) -0.021(9)
N4 0.039(3) 0.042(4) 0.032(3) 0.005(4) 0.002(2) -0.021(6)
C16 0.053(7) 0.027(4) 0.084(8) 0.003(5) -0.038(7) -0.006(5)
N3 0.044(3) 0.025(3) 0.050(4) -0.006(5) 0.001(7) -0.002(2)
C5 0.041(5) 0.022(3) 0.040(5) -0.001(3) -0.009(4) -0.003(3)
C15 0.048(6) 0.035(5) 0.041(5) -0.003(4) 0.010(5) -0.010(4)
F5 0.256(13) 0.058(5) 0.037(3) -0.001(3) 0.004(5) 0.044(6)
C1 0.036(5) 0.027(4) 0.042(5) -0.009(4) 0.005(4) -0.008(4)
C3 0.056(6) 0.027(4) 0.042(5) -0.009(4) 0.004(4) 0.010(4)
C6 0.038(4) 0.018(3) 0.055(6) 0.003(4) 0.010(5) -0.002(3)
C12 0.044(5) 0.044(6) 0.025(4) 0.000(3) 0.004(3) 0.004(4)
C7 0.033(5) 0.029(4) 0.050(6) 0.009(4) 0.004(5) 0.001(4)
C11 0.037(4) 0.023(3) 0.030(4) 0.001(3) 0.003(3) -0.004(3)
C4 0.053(5) 0.022(4) 0.035(4) -0.001(3) 0.000(4) 0.005(4)
C14 0.039(5) 0.054(6) 0.044(5) 0.005(4) 0.010(5) -0.010(5)
C10 0.042(5) 0.028(4) 0.034(4) 0.002(3) 0.003(4) -0.004(4)
C13 0.045(6) 0.038(5) 0.072(8) 0.025(5) -0.001(6) -0.010(5)
F2 0.044(4) 0.098(8) 0.283(14) -0.073(8) 0.031(6) -0.018(4)
C9 0.044(5) 0.031(4) 0.036(5) 0.012(3) 0.003(4) -0.003(4)
C8 0.034(5) 0.025(4) 0.036(5) 0.009(4) -0.008(4) 0.000(4)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Cl1 2.212(5) . ?
Eu1 N2 2.540(7) 3 ?
Eu1 N2 2.540(7) . ?
Eu1 N1 2.578(7) 3 ?
Eu1 N1 2.578(7) . ?
Eu1 N4 2.675(6) 3 ?
Eu1 N4 2.675(6) . ?
Eu1 N3 2.703(6) . ?
Eu1 N3 2.703(6) 3 ?
P1 F6 1.554(6) . ?
P1 F2 1.566(8) . ?
P1 F4 1.566(6) . ?
P1 F3 1.583(6) . ?
P1 F5 1.584(7) . ?
P1 F1 1.614(7) . ?
C2 C3 1.399(14) . ?
C2 C1 1.401(13) . ?
N1 C1 1.334(13) . ?
N1 C5 1.345(10) . ?
N2 C7 1.351(12) . ?
N2 C11 1.361(10) . ?
N4 C14 1.476(12) . ?
N4 C15 1.510(14) . ?
N4 C12 1.508(10) . ?
C16 N3 1.462(13) . ?
C16 C15 1.480(16) 3 ?
N3 C6 1.484(9) . ?
N3 C13 1.554(16) . ?
C5 C4 1.363(11) . ?
C5 C6 1.514(13) . ?
C15 C16 1.480(16) 3 ?
C3 C4 1.377(14) . ?
C12 C11 1.511(11) . ?
C7 C8 1.374(13) . ?
C11 C10 1.358(11) . ?
C14 C13 1.478(15) . ?
C10 C9 1.401(13) . ?
C9 C8 1.353(13) . ?

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
Cl1 Eu1 N2 73.10(16) . 3 ?
Cl1 Eu1 N2 73.10(16) . . ?
N2 Eu1 N2 146.2(3) 3 . ?
Cl1 Eu1 N1 73.56(17) . 3 ?
N2 Eu1 N1 83.5(3) 3 3 ?
N2 Eu1 N1 87.1(3) . 3 ?
Cl1 Eu1 N1 73.56(17) . . ?
N2 Eu1 N1 87.1(3) 3 . ?
N2 Eu1 N1 83.5(3) . . ?
N1 Eu1 N1 147.1(3) 3 . ?
Cl1 Eu1 N4 128.28(14) . 3 ?
N2 Eu1 N4 65.8(2) 3 3 ?
N2 Eu1 N4 140.3(3) . 3 ?
N1 Eu1 N4 128.4(3) 3 3 ?
N1 Eu1 N4 74.3(2) . 3 ?
Cl1 Eu1 N4 128.28(14) . . ?
N2 Eu1 N4 140.3(3) 3 . ?
N2 Eu1 N4 65.8(2) . . ?
N1 Eu1 N4 74.3(2) 3 . ?
N1 Eu1 N4 128.4(3) . . ?
N4 Eu1 N4 103.4(3) 3 . ?
Cl1 Eu1 N3 128.13(14) . . ?
N2 Eu1 N3 129.7(3) 3 . ?
N2 Eu1 N3 73.8(3) . . ?
N1 Eu1 N3 142.0(3) 3 . ?
N1 Eu1 N3 64.0(2) . . ?
N4 Eu1 N3 67.0(3) 3 . ?
N4 Eu1 N3 68.0(3) . . ?
Cl1 Eu1 N3 128.13(14) . 3 ?
N2 Eu1 N3 73.8(3) 3 3 ?
N2 Eu1 N3 129.7(3) . 3 ?
N1 Eu1 N3 64.0(2) 3 3 ?
N1 Eu1 N3 142.0(3) . 3 ?
N4 Eu1 N3 68.0(3) 3 3 ?
N4 Eu1 N3 67.0(3) . 3 ?
N3 Eu1 N3 103.7(3) . 3 ?
F6 P1 F2 89.6(5) . . ?
F6 P1 F4 92.0(6) . . ?
F2 P1 F4 176.6(6) . . ?
F6 P1 F3 91.9(4) . . ?
F2 P1 F3 90.0(6) . . ?
F4 P1 F3 87.0(4) . . ?
F6 P1 F5 89.2(4) . . ?
F2 P1 F5 94.6(7) . . ?
F4 P1 F5 88.4(6) . . ?
F3 P1 F5 175.3(6) . . ?
F6 P1 F1 177.7(4) . . ?
F2 P1 F1 89.5(5) . . ?
F4 P1 F1 89.0(6) . . ?
F3 P1 F1 90.3(4) . . ?
F5 P1 F1 88.7(4) . . ?
C3 C2 C1 117.5(10) . . ?
C1 N1 C5 118.7(8) . . ?
C1 N1 Eu1 119.3(6) . . ?
C5 N1 Eu1 121.9(6) . . ?
C7 N2 C11 116.7(8) . . ?
C7 N2 Eu1 120.8(6) . . ?
C11 N2 Eu1 122.5(5) . . ?
C14 N4 C15 107.8(8) . . ?
C14 N4 C12 107.9(7) . . ?
C15 N4 C12 109.6(7) . . ?
C14 N4 Eu1 112.0(5) . . ?
C15 N4 Eu1 110.1(5) . . ?
C12 N4 Eu1 109.4(5) . . ?
N3 C16 C15 113.5(10) . 3 ?
C16 N3 C6 109.0(8) . . ?
C16 N3 C13 109.0(9) . . ?
C6 N3 C13 108.1(8) . . ?
C16 N3 Eu1 112.4(6) . . ?
C6 N3 Eu1 109.8(4) . . ?
C13 N3 Eu1 108.5(6) . . ?
N1 C5 C4 122.1(9) . . ?
N1 C5 C6 116.9(7) . . ?
C4 C5 C6 120.7(7) . . ?
C16 C15 N4 113.4(7) 3 . ?
N1 C1 C2 122.6(9) . . ?
C4 C3 C2 118.9(8) . . ?
N3 C6 C5 113.3(7) . . ?
C11 C12 N4 115.0(7) . . ?
N2 C7 C8 122.8(10) . . ?
N2 C11 C10 122.6(8) . . ?
N2 C11 C12 115.8(7) . . ?
C10 C11 C12 121.5(7) . . ?
C5 C4 C3 120.1(8) . . ?
N4 C14 C13 112.6(9) . . ?
C11 C10 C9 119.8(8) . . ?
C14 C13 N3 113.2(8) . . ?
C8 C9 C10 117.9(8) . . ?
C9 C8 C7 120.2(10) . . ?


# Attachment 'Eu1ClBF4.cif'

data_chemcomm-after
_database_code_depnum_ccdc_archive 'CCDC 641704'

_audit_creation_date             2007-12-10T21:34:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'C32 H40 B2 Cl Eu F8 N8'
_chemical_formula_weight         897.74
_chemical_absolute_configuration unk

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'I 21 21 21 '

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

_cell_length_a                   10.836(2)
_cell_length_b                   16.259(4)
_cell_length_c                   20.307(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3577.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       Chip
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_type   none

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_reflns_number            14547
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_reflns_number_total             4108
_reflns_number_gt                3918
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+22.0065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4108
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1509
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.008
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(3)
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.958

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Eu1 Eu 0.25 0.03087(2) 0 0.02452(15) Uani 1 d S . .
N1 N 0.1437(7) 0.0777(4) 0.1051(3) 0.0340(16) Uani 1 d . . .
N2 N 0.4516(7) 0.0772(4) 0.0573(4) 0.0330(15) Uani 1 d . . .
B1 B 0.2588(12) 0.3453(5) 0.3296(4) 0.0254(15) Uani 1 d . . .
F4 F 0.2377(8) 0.4138(4) 0.2922(3) 0.0671(17) Uani 1 d . . .
F3 F 0.1511(6) 0.2983(5) 0.3347(3) 0.0526(17) Uani 1 d . . .
C11 C 0.4932(9) 0.0412(7) 0.1117(5) 0.032(2) Uani 1 d . . .
C5 C 0.0388(9) 0.0439(7) 0.1274(4) 0.032(2) Uani 1 d . . .
C12 C 0.4104(10) -0.0251(6) 0.1418(5) 0.045(2) Uani 1 d . . .
H12A H 0.4616 -0.0647 0.1648 0.054 Uiso 1 calc R . .
H12B H 0.3562 0.0002 0.174 0.054 Uiso 1 calc R . .
C1 C 0.1936(8) 0.1402(5) 0.1413(4) 0.0338(17) Uani 1 d . . .
H1 H 0.2667 0.1642 0.127 0.041 Uiso 1 calc R . .
C4 C -0.0206(9) 0.0717(6) 0.1829(4) 0.037(2) Uani 1 d . . .
H4 H -0.0943 0.0477 0.1963 0.044 Uiso 1 calc R . .
F2 F 0.3513(12) 0.2993(8) 0.3022(7) 0.156(6) Uani 1 d . . .
Cl1 Cl 0.25 0.1633(3) 0 0.0934(15) Uani 1 d S . .
C7 C 0.5168(7) 0.1404(5) 0.0329(4) 0.0314(16) Uani 1 d . . .
H7 H 0.4888 0.1654 -0.0055 0.038 Uiso 1 calc R . .
C13 C 0.1201(16) -0.1256(14) 0.0813(8) 0.083(6) Uani 1 d . . .
H13A H 0.1498 -0.1685 0.0522 0.099 Uiso 1 calc R . .
H13B H 0.0521 -0.1488 0.1061 0.099 Uiso 1 calc R . .
C10 C 0.5998(10) 0.0680(6) 0.1446(5) 0.050(3) Uani 1 d . . .
H10 H 0.6258 0.0427 0.1833 0.06 Uiso 1 calc R . .
C3 C 0.0321(10) 0.1380(7) 0.2197(4) 0.051(3) Uani 1 d . . .
H3 H -0.0072 0.1585 0.257 0.062 Uiso 1 calc R . .
F1 F 0.2878(13) 0.3678(8) 0.3912(5) 0.153(6) Uani 1 d . . .
C8 C 0.6245(8) 0.1708(5) 0.0622(5) 0.0365(19) Uani 1 d . . .
H8 H 0.6667 0.2151 0.044 0.044 Uiso 1 calc R . .
C6 C -0.0148(9) -0.0206(6) 0.0840(5) 0.045(2) Uani 1 d . . .
H6A H -0.0609 -0.0589 0.1111 0.054 Uiso 1 calc R . .
H6B H -0.0729 0.0054 0.0542 0.054 Uiso 1 calc R . .
C9 C 0.6655(9) 0.1333(6) 0.1180(6) 0.051(3) Uani 1 d . . .
H9 H 0.7375 0.1514 0.1383 0.061 Uiso 1 calc R . .
N4 N 0.3365(9) -0.0678(5) 0.0939(4) 0.044(2) Uani 1 d . . .
C14 C 0.2244(14) -0.1071(6) 0.1308(4) 0.061(4) Uani 1 d . . .
H14A H 0.2501 -0.1576 0.1522 0.074 Uiso 1 calc R . .
H14B H 0.1947 -0.0695 0.1644 0.074 Uiso 1 calc R . .
C2 C 0.1390(10) 0.1695(6) 0.1993(4) 0.043(2) Uani 1 d . . .
H2 H 0.1772 0.2109 0.2234 0.051 Uiso 1 calc R . .
N3 N 0.0748(8) -0.0680(5) 0.0443(4) 0.0455(19) Uani 1 d . . .
C16 C 0.0084(9) -0.1101(6) -0.0141(6) 0.052(3) Uani 1 d . . .
H16A H -0.0374 -0.1572 0.0021 0.062 Uiso 1 calc R . .
H16B H -0.0503 -0.0719 -0.0332 0.062 Uiso 1 calc R . .
C15 C 0.4027(16) -0.1383(8) 0.0670(9) 0.085(7) Uani 1 d . . .
H15A H 0.3443 -0.1772 0.0484 0.102 Uiso 1 calc R . .
H15B H 0.4478 -0.1658 0.1018 0.102 Uiso 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu1 0.0246(2) 0.0264(2) 0.0226(2) 0 0.0028(4) 0
N1 0.046(4) 0.024(3) 0.032(3) 0.000(3) 0.009(3) -0.004(3)
N2 0.034(4) 0.030(4) 0.035(4) 0.009(3) -0.002(3) -0.002(3)
B1 0.017(4) 0.024(3) 0.035(3) -0.004(3) -0.002(5) -0.002(5)
F4 0.056(4) 0.062(3) 0.083(4) 0.023(3) -0.005(5) 0.003(5)
F3 0.041(3) 0.050(4) 0.066(4) 0.014(3) 0.002(3) 0.005(3)
C11 0.031(4) 0.031(5) 0.033(4) 0.008(4) -0.006(4) 0.005(4)
C5 0.034(5) 0.035(6) 0.026(4) 0.005(4) 0.004(4) -0.003(4)
C12 0.060(6) 0.037(5) 0.038(5) 0.013(4) -0.019(4) -0.016(5)
C1 0.043(4) 0.027(4) 0.031(4) -0.002(3) 0.005(3) 0.001(3)
C4 0.040(5) 0.039(5) 0.033(4) 0.011(4) 0.012(4) 0.006(4)
F2 0.139(10) 0.103(9) 0.226(16) 0.029(10) 0.077(11) 0.073(8)
Cl1 0.095(3) 0.085(3) 0.100(3) 0 0.044(5) 0
C7 0.027(4) 0.029(4) 0.038(4) 0.000(3) 0.004(3) 0.001(3)
C13 0.060(9) 0.123(19) 0.065(9) -0.025(10) 0.020(7) -0.012(10)
C10 0.056(6) 0.043(5) 0.051(6) 0.016(4) -0.022(5) -0.013(5)
C3 0.059(6) 0.074(7) 0.021(4) 0.011(4) 0.017(4) 0.038(6)
F1 0.185(15) 0.191(11) 0.085(6) -0.004(7) -0.071(8) -0.047(10)
C8 0.034(4) 0.029(4) 0.047(5) 0.001(4) -0.007(4) -0.002(3)
C6 0.041(5) 0.044(5) 0.050(5) -0.003(4) 0.017(4) -0.013(4)
C9 0.039(5) 0.033(5) 0.080(7) 0.002(5) -0.025(5) -0.009(4)
N4 0.059(5) 0.027(4) 0.047(5) 0.005(3) -0.020(4) -0.010(4)
C14 0.114(13) 0.038(4) 0.032(4) 0.010(3) 0.017(6) 0.014(6)
C2 0.062(6) 0.042(5) 0.024(4) -0.001(4) -0.006(4) 0.009(5)
N3 0.045(5) 0.036(4) 0.056(5) -0.002(4) 0.011(4) -0.009(4)
C16 0.038(4) 0.044(5) 0.073(10) 0.013(5) -0.013(5) -0.011(4)
C15 0.092(11) 0.021(5) 0.142(16) 0.017(7) -0.081(12) 0.003(6)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Cl1 2.153(5) . ?
Eu1 N1 2.542(7) . ?
Eu1 N1 2.542(7) 4 ?
Eu1 N2 2.588(7) 4 ?
Eu1 N2 2.588(7) . ?
Eu1 N3 2.645(8) . ?
Eu1 N3 2.645(8) 4 ?
Eu1 N4 2.663(8) 4 ?
Eu1 N4 2.663(8) . ?
N1 C5 1.341(12) . ?
N1 C1 1.367(11) . ?
N2 C11 1.330(12) . ?
N2 C7 1.341(10) . ?
B1 F1 1.340(12) . ?
B1 F4 1.368(10) . ?
B1 F2 1.369(15) . ?
B1 F3 1.399(13) . ?
C11 C10 1.404(13) . ?
C11 C12 1.530(13) . ?
C5 C4 1.373(12) . ?
C5 C6 1.488(14) . ?
C12 N4 1.438(11) . ?
C1 C2 1.401(12) . ?
C4 C3 1.431(15) . ?
C7 C8 1.399(12) . ?
C13 N3 1.30(2) . ?
C13 C14 1.54(2) . ?
C10 C9 1.387(14) . ?
C3 C2 1.332(15) . ?
C8 C9 1.363(14) . ?
C6 N3 1.476(13) . ?
N4 C15 1.459(18) . ?
N4 C14 1.563(15) . ?
N3 C16 1.547(13) . ?
C16 C15 1.51(2) 4 ?
C15 C16 1.51(2) 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
_geom_angle_publ_flag
Cl1 Eu1 N1 72.59(15) . . ?
Cl1 Eu1 N1 72.59(15) . 4 ?
N1 Eu1 N1 145.2(3) . 4 ?
Cl1 Eu1 N2 73.06(16) . 4 ?
N1 Eu1 N2 84.7(2) . 4 ?
N1 Eu1 N2 85.3(2) 4 4 ?
Cl1 Eu1 N2 73.06(16) . . ?
N1 Eu1 N2 85.3(2) . . ?
N1 Eu1 N2 84.7(2) 4 . ?
N2 Eu1 N2 146.1(3) 4 . ?
Cl1 Eu1 N3 127.40(19) . . ?
N1 Eu1 N3 64.6(2) . . ?
N1 Eu1 N3 142.5(3) 4 . ?
N2 Eu1 N3 74.0(3) 4 . ?
N2 Eu1 N3 129.1(3) . . ?
Cl1 Eu1 N3 127.40(19) . 4 ?
N1 Eu1 N3 142.5(3) . 4 ?
N1 Eu1 N3 64.6(2) 4 4 ?
N2 Eu1 N3 129.1(3) 4 4 ?
N2 Eu1 N3 74.0(3) . 4 ?
N3 Eu1 N3 105.2(4) . 4 ?
Cl1 Eu1 N4 127.06(17) . 4 ?
N1 Eu1 N4 128.5(3) . 4 ?
N1 Eu1 N4 74.8(3) 4 4 ?
N2 Eu1 N4 63.7(2) 4 4 ?
N2 Eu1 N4 142.6(3) . 4 ?
N3 Eu1 N4 68.0(3) . 4 ?
N3 Eu1 N4 69.1(3) 4 4 ?
Cl1 Eu1 N4 127.06(17) . . ?
N1 Eu1 N4 74.8(3) . . ?
N1 Eu1 N4 128.5(3) 4 . ?
N2 Eu1 N4 142.6(3) 4 . ?
N2 Eu1 N4 63.7(2) . . ?
N3 Eu1 N4 69.1(3) . . ?
N3 Eu1 N4 68.0(3) 4 . ?
N4 Eu1 N4 105.9(3) 4 . ?
C5 N1 C1 117.3(8) . . ?
C5 N1 Eu1 123.0(6) . . ?
C1 N1 Eu1 119.7(6) . . ?
C11 N2 C7 117.8(8) . . ?
C11 N2 Eu1 122.1(6) . . ?
C7 N2 Eu1 120.1(5) . . ?
F1 B1 F4 109.6(8) . . ?
F1 B1 F2 110.8(13) . . ?
F4 B1 F2 110.0(10) . . ?
F1 B1 F3 106.0(9) . . ?
F4 B1 F3 110.3(10) . . ?
F2 B1 F3 110.0(8) . . ?
N2 C11 C10 122.5(9) . . ?
N2 C11 C12 116.3(8) . . ?
C10 C11 C12 120.8(8) . . ?
N1 C5 C4 122.6(9) . . ?
N1 C5 C6 114.8(8) . . ?
C4 C5 C6 122.4(9) . . ?
N4 C12 C11 113.4(8) . . ?
N1 C1 C2 122.5(8) . . ?
C5 C4 C3 119.3(9) . . ?
N2 C7 C8 123.6(8) . . ?
N3 C13 C14 120.9(16) . . ?
C9 C10 C11 118.4(9) . . ?
C2 C3 C4 118.3(8) . . ?
C9 C8 C7 117.9(8) . . ?
N3 C6 C5 115.7(8) . . ?
C8 C9 C10 119.9(9) . . ?
C12 N4 C15 111.0(10) . . ?
C12 N4 C14 107.8(8) . . ?
C15 N4 C14 103.9(9) . . ?
C12 N4 Eu1 112.9(5) . . ?
C15 N4 Eu1 112.2(8) . . ?
C14 N4 Eu1 108.4(6) . . ?
C13 C14 N4 109.7(9) . . ?
C3 C2 C1 119.9(9) . . ?
C13 N3 C6 108.1(11) . . ?
C13 N3 C16 107.4(10) . . ?
C6 N3 C16 110.1(8) . . ?
C13 N3 Eu1 111.3(9) . . ?
C6 N3 Eu1 109.9(6) . . ?
C16 N3 Eu1 110.0(6) . . ?
C15 C16 N3 112.5(8) 4 . ?
N4 C15 C16 109.9(9) . 4 ?