#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015493.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_7015493
loop_
_publ_author_name
'Xu, Hai-Bing'
'Li, Jia'
'Shi, Lin-Xi'
'Chen, Zhong-Ning'
_publ_section_title
;
 Sensitized luminescence in dinuclear lanthanide(iii) complexes of
 bridging 8-hydroxyquinoline derivatives with different electronic
 properties.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5549
_journal_page_last               5556
_journal_paper_doi               10.1039/c0dt01663b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C66 H50 F36 N4 Nd2 O18'
_chemical_formula_weight         2159.58
_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                 105.126(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.259(7)
_cell_length_b                   14.464(3)
_cell_length_c                   23.046(5)
_cell_measurement_reflns_used    10085
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.2135
_cell_volume                     8772(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'SATURN70 CCD/AFC'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24726
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         9859
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0066(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         7207
_refine_ls_number_restraints     450
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1013P)²+31.0498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                6286
_reflns_number_total             7207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01663b.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        8771(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7015493
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.195518(11) 0.148243(18) 0.483028(11) 0.0470(2) Uani 1 1 d . . .
F1 F 0.1653(8) 0.0197(7) 0.2692(7) 0.150(6) Uani 0.50 1 d PDU A 1
F2 F 0.1993(6) 0.1497(13) 0.2601(9) 0.147(6) Uani 0.50 1 d PDU A 1
F3 F 0.1213(6) 0.1256(14) 0.2201(5) 0.158(6) Uani 0.50 1 d PDU A 1
F1' F 0.1370(8) 0.0338(11) 0.2445(8) 0.167(6) Uani 0.50 1 d PDU A 2
F2' F 0.2083(5) 0.0960(14) 0.2748(8) 0.151(6) Uani 0.50 1 d PDU A 2
F3' F 0.1462(9) 0.1747(11) 0.2267(7) 0.159(6) Uani 0.50 1 d PDU A 2
F4 F -0.0034(5) 0.1553(14) 0.3331(8) 0.164(7) Uani 0.50 1 d PDU A 1
F5 F 0.0176(7) 0.2958(15) 0.3362(12) 0.198(9) Uani 0.50 1 d PDU A 1
F6 F 0.0112(6) 0.2242(16) 0.4165(6) 0.139(7) Uani 0.50 1 d PDU A 1
F4' F -0.0021(8) 0.2188(19) 0.3140(6) 0.173(8) Uani 0.50 1 d PDU A 2
F5' F 0.0269(6) 0.3068(11) 0.3894(10) 0.155(6) Uani 0.50 1 d PDU A 2
F6' F 0.0079(9) 0.1711(16) 0.4054(10) 0.172(8) Uani 0.50 1 d PDU A 2
F7 F 0.3297(8) 0.0099(14) 0.3881(7) 0.135(6) Uani 0.50 1 d PDU B 1
F8 F 0.3327(13) -0.1216(15) 0.4215(11) 0.152(8) Uani 0.50 1 d PDU B 1
F9 F 0.3591(6) -0.0135(13) 0.4774(8) 0.139(6) Uani 0.50 1 d PDU B 1
F7' F 0.3213(13) -0.1203(16) 0.4009(8) 0.120(6) Uani 0.50 1 d PDU C 2
F8' F 0.3483(7) -0.0814(15) 0.4938(8) 0.160(7) Uani 0.50 1 d PDU C 2
F9' F 0.3481(7) 0.0156(11) 0.4241(10) 0.128(5) Uani 0.50 1 d PDU C 2
F10 F 0.0977(6) -0.1325(12) 0.4033(11) 0.170(6) Uani 0.50 1 d PDU D 1
F11 F 0.1449(9) -0.1774(16) 0.3481(7) 0.194(7) Uani 0.50 1 d PDU D 1
F12 F 0.1576(8) -0.2250(10) 0.4376(9) 0.174(6) Uani 0.50 1 d PDU D 1
F10' F 0.1049(7) -0.1160(12) 0.3613(9) 0.178(7) Uani 0.50 1 d PDU D 2
F11' F 0.1617(8) -0.2162(12) 0.3721(9) 0.177(6) Uani 0.50 1 d PDU D 2
F12' F 0.1274(9) -0.1931(15) 0.4431(8) 0.189(7) Uani 0.50 1 d PDU D 2
F13 F 0.2520(12) -0.1640(14) 0.5677(8) 0.190(9) Uani 0.50 1 d PDU E 1
F14 F 0.2860(8) -0.0971(16) 0.6512(12) 0.190(11) Uani 0.50 1 d PDU E 1
F15 F 0.2186(8) -0.1754(11) 0.6377(9) 0.168(8) Uani 0.50 1 d PDU E 1
F13' F 0.2875(7) -0.1128(13) 0.5978(10) 0.162(7) Uani 0.50 1 d PDU E 2
F14' F 0.2572(8) -0.0962(15) 0.6708(6) 0.153(7) Uani 0.50 1 d PDU E 2
F15' F 0.2251(9) -0.1961(9) 0.6038(13) 0.187(9) Uani 0.50 1 d PDU E 2
F16 F 0.0780(18) 0.052(3) 0.6407(9) 0.296(15) Uani 0.50 1 d PDU E 1
F17 F 0.0542(13) -0.0504(14) 0.5717(16) 0.293(17) Uani 0.50 1 d PDU E 1
F18 F 0.0434(10) 0.093(2) 0.5508(15) 0.183(12) Uani 0.50 1 d PDU E 1
F16' F 0.081(2) 0.092(2) 0.6292(12) 0.339(19) Uani 0.50 1 d PDU E 2
F17' F 0.0641(15) -0.0488(15) 0.6030(14) 0.281(15) Uani 0.50 1 d PDU E 2
F18' F 0.0365(12) 0.060(3) 0.5400(18) 0.198(14) Uani 0.50 1 d PDU E 2
O1 O 0.1845(2) 0.1398(3) 0.3720(2) 0.0661(12) Uani 1 1 d . . .
O2 O 0.10902(18) 0.1954(4) 0.4279(2) 0.0715(12) Uani 1 1 d . . .
O3 O 0.26572(17) 0.0612(3) 0.45853(19) 0.0603(10) Uani 1 1 d . . .
O4 O 0.1621(2) -0.0019(3) 0.4419(2) 0.0768(13) Uani 1 1 d . . .
O5 O 0.2277(2) 0.0249(3) 0.5598(2) 0.0771(13) Uani 1 1 d . . .
O6 O 0.1336(2) 0.1049(4) 0.5400(2) 0.0854(15) Uani 1 1 d . . .
O7 O 0.22548(14) 0.2937(2) 0.44831(15) 0.0464(8) Uani 1 1 d . . .
O8 O 0.17669(16) 0.2806(3) 0.55075(18) 0.0600(10) Uani 1 1 d . . .
O9 O 0.0782(3) 0.3046(7) 0.5363(4) 0.133(3) Uani 1 1 d U . .
N1 N 0.2545(2) 0.3041(4) 0.3439(2) 0.0582(12) Uani 1 1 d . . .
N2 N 0.0073(4) 0.6299(8) 0.1021(4) 0.181(3) Uani 1 1 d DU . .
C1 C 0.3221(4) 0.2580(9) 0.2989(4) 0.106(3) Uani 1 1 d . . .
H1B H 0.3339 0.2289 0.3375 0.159 Uiso 1 1 calc R . .
H1C H 0.3472 0.3011 0.2932 0.159 Uiso 1 1 calc R . .
H1D H 0.3164 0.2117 0.2680 0.159 Uiso 1 1 calc R . .
C2 C 0.2737(3) 0.3079(6) 0.2959(3) 0.0743(18) Uani 1 1 d . . .
C3 C 0.2469(4) 0.3568(7) 0.2465(4) 0.087(3) Uani 1 1 d . . .
H3A H 0.2594 0.3605 0.2127 0.105 Uiso 1 1 calc R . .
C4 C 0.2018(3) 0.4004(6) 0.2464(3) 0.083(2) Uani 1 1 d . . .
H4A H 0.1847 0.4338 0.2127 0.100 Uiso 1 1 calc R . .
C5 C 0.1812(3) 0.3954(5) 0.2962(3) 0.0621(15) Uani 1 1 d . . .
C6 C 0.1352(3) 0.4381(5) 0.2997(3) 0.0702(17) Uani 1 1 d . . .
C7 C 0.1022(3) 0.4870(8) 0.2476(4) 0.126(3) Uani 1 1 d DU . .
C8 C 0.0829(4) 0.4450(10) 0.1924(4) 0.144(3) Uani 1 1 d DU . .
H8B H 0.0918 0.3839 0.1878 0.173 Uiso 1 1 calc R . .
C9 C 0.0508(4) 0.4892(10) 0.1433(5) 0.156(3) Uani 1 1 d DU . .
H9A H 0.0377 0.4585 0.1071 0.188 Uiso 1 1 calc R . .
C10 C 0.0392(4) 0.5815(8) 0.1508(5) 0.157(3) Uani 1 1 d DU . .
C11 C 0.0584(4) 0.6277(10) 0.2054(5) 0.154(3) Uani 1 1 d DU . .
H11A H 0.0501 0.6892 0.2096 0.184 Uiso 1 1 calc R . .
C12 C 0.0904(4) 0.5798(9) 0.2537(5) 0.139(3) Uani 1 1 d DU . .
H12A H 0.1038 0.6100 0.2900 0.167 Uiso 1 1 calc R . .
C13 C 0.1221(3) 0.4315(5) 0.3532(3) 0.0703(17) Uani 1 1 d . . .
H13A H 0.0922 0.4596 0.3563 0.084 Uiso 1 1 calc R . .
C14 C 0.1515(3) 0.3844(5) 0.4032(3) 0.0602(14) Uani 1 1 d . . .
H14A H 0.1408 0.3829 0.4383 0.072 Uiso 1 1 calc R . .
C15 C 0.1959(2) 0.3403(4) 0.4020(3) 0.0489(12) Uani 1 1 d . . .
C16 C 0.2104(2) 0.3454(4) 0.3471(3) 0.0504(13) Uani 1 1 d . . .
C17 C -0.0223(6) 0.5756(12) 0.0518(6) 0.238(6) Uani 1 1 d DU . .
H17A H -0.0048 0.5188 0.0490 0.357 Uiso 1 1 calc R . .
H17B H -0.0266 0.6100 0.0153 0.357 Uiso 1 1 calc R . .
H17C H -0.0550 0.5621 0.0581 0.357 Uiso 1 1 calc R . .
C18 C -0.0129(7) 0.7181(10) 0.1141(7) 0.228(5) Uani 1 1 d DU . .
H18A H 0.0108 0.7476 0.1472 0.342 Uiso 1 1 calc R . .
H18B H -0.0446 0.7088 0.1240 0.342 Uiso 1 1 calc R . .
H18C H -0.0182 0.7566 0.0791 0.342 Uiso 1 1 calc R . .
C101 C 0.1589(4) 0.1102(6) 0.2687(4) 0.113(3) Uani 1 1 d D . .
C102 C 0.1469(4) 0.1392(5) 0.3276(3) 0.077(2) Uani 1 1 d . A .
C103 C 0.0980(4) 0.1615(7) 0.3248(4) 0.097(3) Uani 1 1 d . . .
H10A H 0.0739 0.1585 0.2879 0.117 Uiso 1 1 calc R A .
C104 C 0.0827(3) 0.1885(7) 0.3752(4) 0.084(2) Uani 1 1 d . A .
C105 C 0.0268(4) 0.2194(9) 0.3680(4) 0.131(4) Uani 1 1 d D . .
C106 C 0.3202(9) -0.0374(13) 0.4332(8) 0.091(3) Uani 0.50 1 d PD B 1
C10A C 0.3233(10) -0.0539(14) 0.4403(7) 0.091(3) Uani 0.50 1 d PD C 2
C107 C 0.2694(3) -0.0204(5) 0.4408(3) 0.0743(18) Uani 1 1 d . . .
C108 C 0.2322(4) -0.0865(5) 0.4243(4) 0.089(2) Uani 1 1 d . B .
H10B H 0.2410 -0.1436 0.4114 0.107 Uiso 1 1 calc R . .
C109 C 0.1825(4) -0.0725(6) 0.4258(4) 0.094(3) Uani 1 1 d . . .
C110 C 0.1446(5) -0.1507(6) 0.4020(5) 0.133(6) Uani 1 1 d D D .
C111 C 0.2434(5) -0.1139(6) 0.6125(4) 0.119(4) Uani 1 1 d D . .
C112 C 0.2094(5) -0.0360(6) 0.5846(4) 0.101(3) Uani 1 1 d . E .
C113 C 0.1590(5) -0.0367(8) 0.5908(5) 0.128(4) Uani 1 1 d . . .
H11B H 0.1482 -0.0857 0.6105 0.154 Uiso 1 1 calc R E .
C114 C 0.1254(5) 0.0355(9) 0.5675(5) 0.117(4) Uani 1 1 d . E .
C115 C 0.0747(6) 0.0330(10) 0.5835(7) 0.214(12) Uani 1 1 d D . .
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O4 Nd1 O7 136.52(15) . 7_556 ?
O4 Nd1 O7 138.83(15) . . ?
O7 Nd1 O7 67.00(13) 7_556 . ?
O4 Nd1 O2 80.61(18) . . ?
O7 Nd1 O2 142.65(16) 7_556 . ?
O7 Nd1 O2 87.14(14) . . ?
O4 Nd1 O6 75.2(2) . . ?
O7 Nd1 O6 110.42(16) 7_556 . ?
O7 Nd1 O6 135.91(17) . . ?
O2 Nd1 O6 69.50(18) . . ?
O4 Nd1 O3 72.07(16) . . ?
O7 Nd1 O3 73.84(13) 7_556 . ?
O7 Nd1 O3 91.06(13) . . ?
O2 Nd1 O3 135.70(15) . . ?
O6 Nd1 O3 131.85(18) . . ?
O4 Nd1 O1 68.09(16) . . ?
O7 Nd1 O1 121.73(15) 7_556 . ?
O7 Nd1 O1 70.81(13) . . ?
O2 Nd1 O1 69.06(17) . . ?
O6 Nd1 O1 127.85(18) . . ?
O3 Nd1 O1 68.63(16) . . ?
O4 Nd1 O5 70.62(16) . . ?
O7 Nd1 O5 72.70(14) 7_556 . ?
O7 Nd1 O5 138.82(14) . . ?
O2 Nd1 O5 132.28(17) . . ?
O6 Nd1 O5 66.8(2) . . ?
O3 Nd1 O5 69.51(17) . . ?
O1 Nd1 O5 127.93(16) . . ?
O4 Nd1 O8 140.58(16) . . ?
O7 Nd1 O8 68.92(12) 7_556 . ?
O7 Nd1 O8 72.61(13) . . ?
O2 Nd1 O8 78.10(15) . . ?
O6 Nd1 O8 66.41(18) . . ?
O3 Nd1 O8 142.69(13) . . ?
O1 Nd1 O8 131.26(14) . . ?
O5 Nd1 O8 100.80(16) . . ?
O4 Nd1 Nd1 152.43(13) . 7_556 ?
O7 Nd1 Nd1 33.50(8) 7_556 7_556 ?
O7 Nd1 Nd1 33.50(8) . 7_556 ?
O2 Nd1 Nd1 116.53(12) . 7_556 ?
O6 Nd1 Nd1 129.78(14) . 7_556 ?
O3 Nd1 Nd1 81.04(10) . 7_556 ?
O1 Nd1 Nd1 96.79(11) . 7_556 ?
O5 Nd1 Nd1 105.85(12) . 7_556 ?
O8 Nd1 Nd1 66.74(10) . 7_556 ?
C102 O1 Nd1 134.1(5) . . ?
C104 O2 Nd1 135.4(6) . . ?
C107 O3 Nd1 132.9(5) . . ?
C109 O4 Nd1 133.1(5) . . ?
C112 O5 Nd1 137.1(6) . . ?
C114 O6 Nd1 135.7(8) . . ?
C15 O7 Nd1 125.7(3) . 7_556 ?
C15 O7 Nd1 120.4(3) . . ?
Nd1 O7 Nd1 113.00(13) 7_556 . ?
C2 N1 C16 124.5(5) . . ?
C10 N2 C18 118.2(7) . . ?
C10 N2 C17 117.6(8) . . ?
C18 N2 C17 118.0(10) . . ?
N1 C2 C3 117.7(7) . . ?
N1 C2 C1 118.3(6) . . ?
C3 C2 C1 124.0(7) . . ?
C2 C3 C4 121.1(7) . . ?
C3 C4 C5 121.4(7) . . ?
C4 C5 C6 124.9(6) . . ?
C4 C5 C16 116.1(6) . . ?
C6 C5 C16 118.9(6) . . ?
C13 C6 C5 117.5(5) . . ?
C13 C6 C7 121.1(7) . . ?
C5 C6 C7 121.3(7) . . ?
C8 C7 C12 118.2(9) . . ?
C8 C7 C6 122.8(9) . . ?
C12 C7 C6 119.0(9) . . ?
C7 C8 C9 123.6(12) . . ?
C8 C9 C10 117.1(12) . . ?
C9 C10 C11 121.7(9) . . ?
C9 C10 N2 119.3(8) . . ?
C11 C10 N2 119.1(8) . . ?
C10 C11 C12 119.1(12) . . ?
C7 C12 C11 120.3(12) . . ?
C6 C13 C14 123.1(6) . . ?
C15 C14 C13 121.9(6) . . ?
O7 C15 C14 124.6(5) . . ?
O7 C15 C16 119.0(5) . . ?
C14 C15 C16 116.4(5) . . ?
N1 C16 C15 118.6(5) . . ?
N1 C16 C5 119.2(6) . . ?
C15 C16 C5 122.1(6) . . ?
F2 C101 F1' 128.0(16) . . ?
F2 C101 F1 108.7(11) . . ?
F1' C101 F1 38.0(10) . . ?
F2 C101 F3' 69.4(11) . . ?
F1' C101 F3' 106.3(10) . . ?
F1 C101 F3' 135.6(12) . . ?
F2 C101 F3 107.3(11) . . ?
F1' C101 F3 67.4(10) . . ?
F1 C101 F3 104.3(9) . . ?
F3' C101 F3 42.9(10) . . ?
F2 C101 F2' 38.0(10) . . ?
F1' C101 F2' 104.5(11) . . ?
F1 C101 F2' 73.6(11) . . ?
F3' C101 F2' 104.4(11) . . ?
F3 C101 F2' 130.8(14) . . ?
F2 C101 C102 113.5(10) . . ?
F1' C101 C102 115.4(11) . . ?
F1 C101 C102 108.7(10) . . ?
F3' C101 C102 112.3(11) . . ?
F3 C101 C102 114.0(11) . . ?
F2' C101 C102 112.9(10) . . ?
O1 C102 C103 128.6(8) . . ?
O1 C102 C101 114.3(8) . . ?
C103 C102 C101 117.1(7) . . ?
C102 C103 C104 122.2(7) . . ?
O2 C104 C103 128.1(8) . . ?
O2 C104 C105 112.4(8) . . ?
C103 C104 C105 119.4(7) . . ?
F4' C105 F6 125.2(17) . . ?
F4' C105 F5 59.2(11) . . ?
F6 C105 F5 112.1(12) . . ?
F4' C105 F6' 112.5(13) . . ?
F6 C105 F6' 36.0(11) . . ?
F5 C105 F6' 139.6(17) . . ?
F4' C105 F5' 107.5(11) . . ?
F6 C105 F5' 66.8(12) . . ?
F5 C105 F5' 53.2(11) . . ?
F6' C105 F5' 102.7(12) . . ?
F4' C105 F4 45.4(10) . . ?
F6 C105 F4 105.2(11) . . ?
F5 C105 F4 104.3(10) . . ?
F6' C105 F4 75.2(12) . . ?
F5' C105 F4 142.7(13) . . ?
F4' C105 C104 115.9(13) . . ?
F6 C105 C104 117.2(10) . . ?
F5 C105 C104 110.0(11) . . ?
F6' C105 C104 108.6(13) . . ?
F5' C105 C104 108.7(9) . . ?
F4 C105 C104 107.1(11) . . ?
F8 C106 F9 101.8(17) . . ?
F8 C106 F7 101.7(18) . . ?
F9 C106 F7 101.0(16) . . ?
F8 C106 C107 119(2) . . ?
F9 C106 C107 117.5(18) . . ?
F7 C106 C107 113.0(18) . . ?
F8' C10A F7' 110.3(16) . . ?
F8' C10A F9' 108.6(17) . . ?
F7' C10A F9' 107.0(17) . . ?
F8' C10A C107 110.5(18) . . ?
F7' C10A C107 112(2) . . ?
F9' C10A C107 108.8(18) . . ?
O3 C107 C108 128.8(8) . . ?
O3 C107 C106 110.7(9) . . ?
C108 C107 C106 120.3(9) . . ?
O3 C107 C10A 116.7(9) . . ?
C108 C107 C10A 114.4(9) . . ?
C106 C107 C10A 10.5(12) . . ?
C107 C108 C109 123.4(7) . . ?
O4 C109 C108 129.5(7) . . ?
O4 C109 C110 113.2(9) . . ?
C108 C109 C110 117.2(8) . . ?
F11 C110 F12' 129.9(17) . . ?
F11 C110 F10 109.3(12) . . ?
F12' C110 F10 62.9(12) . . ?
F11 C110 F11' 37.0(11) . . ?
F12' C110 F11' 106.4(11) . . ?
F10 C110 F11' 129.3(16) . . ?
F11 C110 F10' 69.3(12) . . ?
F12' C110 F10' 107.9(12) . . ?
F10 C110 F10' 47.4(12) . . ?
F11' C110 F10' 103.6(11) . . ?
F11 C110 F12 106.3(11) . . ?
F12' C110 F12 43.3(11) . . ?
F10 C110 F12 104.5(11) . . ?
F11' C110 F12 71.0(11) . . ?
F10' C110 F12 140.3(15) . . ?
F11 C110 C109 112.8(13) . . ?
F12' C110 C109 114.8(12) . . ?
F10 C110 C109 114.3(11) . . ?
F11' C110 C109 114.6(13) . . ?
F10' C110 C109 108.7(11) . . ?
F12 C110 C109 109.0(11) . . ?
F15' C111 F14 121.8(19) . . ?
F15' C111 F14' 109.6(12) . . ?
F14 C111 F14' 45.2(13) . . ?
F15' C111 F13 61.0(11) . . ?
F14 C111 F13 109.1(13) . . ?
F14' C111 F13 146.3(17) . . ?
F15' C111 F13' 108.1(12) . . ?
F14 C111 F13' 57.5(13) . . ?
F14' C111 F13' 102.7(12) . . ?
F13 C111 F13' 57.0(13) . . ?
F15' C111 F15 40.0(11) . . ?
F14 C111 F15 106.9(12) . . ?
F14' C111 F15 74.3(11) . . ?
F13 C111 F15 100.8(11) . . ?
F13' C111 F15 135.2(14) . . ?
F15' C111 C112 117.4(14) . . ?
F14 C111 C112 120.0(13) . . ?
F14' C111 C112 105.8(13) . . ?
F13 C111 C112 107.0(12) . . ?
F13' C111 C112 112.3(10) . . ?
F15 C111 C112 111.3(13) . . ?
O5 C112 C113 125.1(9) . . ?
O5 C112 C111 117.6(11) . . ?
C113 C112 C111 117.3(8) . . ?
C114 C113 C112 120.7(8) . . ?
O6 C114 C113 127.8(10) . . ?
O6 C114 C115 116.1(12) . . ?
C113 C114 C115 115.8(9) . . ?
F18' C115 F18 24(3) . . ?
F18' C115 F17' 109.3(15) . . ?
F18 C115 F17' 129(3) . . ?
F18' C115 F16 122(5) . . ?
F18 C115 F16 107.5(15) . . ?
F17' C115 F16 79(2) . . ?
F18' C115 F17 85(3) . . ?
F18 C115 F17 108.1(15) . . ?
F17' C115 F17 31(2) . . ?
F16 C115 F17 107.8(15) . . ?
F18' C115 F16' 109.0(17) . . ?
F18 C115 F16' 88(3) . . ?
F17' C115 F16' 107.2(15) . . ?
F16 C115 F16' 28(2) . . ?
F17 C115 F16' 135(2) . . ?
F18' C115 C114 114(2) . . ?
F18 C115 C114 109.9(19) . . ?
F17' C115 C114 113(2) . . ?
F16 C115 C114 114(2) . . ?
F17 C115 C114 109.4(19) . . ?
F16' C115 C114 104(3) . . ?
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 O4 2.449(5) . ?
Nd1 O7 2.464(4) 7_556 ?
Nd1 O7 2.464(4) . ?
Nd1 O2 2.465(5) . ?
Nd1 O6 2.474(5) . ?
Nd1 O3 2.476(4) . ?
Nd1 O1 2.500(5) . ?
Nd1 O5 2.505(5) . ?
Nd1 O8 2.604(4) . ?
Nd1 Nd1 4.1093(8) 7_556 ?
F1 C101 1.321(10) . ?
F2 C101 1.301(10) . ?
F3 C101 1.323(9) . ?
F1' C101 1.309(9) . ?
F2' C101 1.333(10) . ?
F3' C101 1.323(10) . ?
F4 C105 1.357(10) . ?
F5 C105 1.313(10) . ?
F6 C105 1.299(10) . ?
F4' C105 1.287(9) . ?
F5' C105 1.357(10) . ?
F6' C105 1.315(10) . ?
F7 C106 1.325(11) . ?
F8 C106 1.312(10) . ?
F9 C106 1.312(11) . ?
F7' C10A 1.314(10) . ?
F8' C10A 1.306(11) . ?
F9' C10A 1.319(10) . ?
F10 C110 1.314(10) . ?
F11 C110 1.302(10) . ?
F12 C110 1.342(10) . ?
F10' C110 1.331(10) . ?
F11' C110 1.326(10) . ?
F12' C110 1.311(10) . ?
F13 C111 1.332(10) . ?
F14 C111 1.291(10) . ?
F15 C111 1.336(10) . ?
F13' C111 1.333(10) . ?
F14' C111 1.322(10) . ?
F15' C111 1.285(10) . ?
F16 C115 1.324(11) . ?
F17 C115 1.327(11) . ?
F18 C115 1.314(11) . ?
F16' C115 1.329(11) . ?
F17' C115 1.323(11) . ?
F18' C115 1.305(11) . ?
O1 C102 1.244(10) . ?
O2 C104 1.244(9) . ?
O3 C107 1.262(8) . ?
O4 C109 1.263(11) . ?
O5 C112 1.224(10) . ?
O6 C114 1.240(11) . ?
O7 C15 1.341(7) . ?
O7 Nd1 2.464(4) 7_556 ?
N1 C2 1.343(8) . ?
N1 C16 1.361(8) . ?
N2 C10 1.414(11) . ?
N2 C18 1.445(10) . ?
N2 C17 1.457(10) . ?
C1 C2 1.490(11) . ?
C2 C3 1.378(11) . ?
C3 C4 1.382(13) . ?
C4 C5 1.404(10) . ?
C5 C6 1.419(10) . ?
C5 C16 1.430(8) . ?
C6 C13 1.374(10) . ?
C6 C7 1.480(9) . ?
C7 C8 1.383(13) . ?
C7 C12 1.396(13) . ?
C8 C9 1.391(10) . ?
C9 C10 1.392(13) . ?
C10 C11 1.400(13) . ?
C11 C12 1.405(10) . ?
C13 C14 1.397(9) . ?
C14 C15 1.373(9) . ?
C15 C16 1.423(9) . ?
C101 C102 1.535(12) . ?
C102 C103 1.358(14) . ?
C103 C104 1.388(14) . ?
C104 C105 1.553(14) . ?
C106 C107 1.46(3) . ?
C10A C107 1.55(3) . ?
C107 C108 1.373(12) . ?
C108 C109 1.380(14) . ?
C109 C110 1.534(13) . ?
C111 C112 1.493(14) . ?
C112 C113 1.419(18) . ?
C113 C114 1.400(18) . ?
C114 C115 1.52(2) . ?
