#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005330.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_7005330
loop_
_publ_author_name
'Lazarides, Theodore'
'Alamiry, Mohammed A. H.'
'Adams, Harry'
'Pope, Simon J. A.'
'Faulkner, Stephen'
'Weinstein, Julia A.'
'Ward, Michael D.'
_publ_section_title
;
 Anthracene as a sensitiser for near-infrared luminescence in complexes
 of Nd(III), Er(III) and Yb(III): an unexpected sensitisation mechanism
 based on electron transfer.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1484
_journal_page_last               1491
_journal_paper_doi               10.1039/b700714k
_journal_year                    2007
_chemical_formula_sum            'C42 H22 F18 N3 O6 Yb'
_chemical_formula_weight         1179.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.505(5)
_cell_angle_beta                 101.437(5)
_cell_angle_gamma                91.816(5)
_cell_formula_units_Z            2
_cell_length_a                   12.812(5)
_cell_length_b                   12.880(5)
_cell_length_c                   13.240(5)
_cell_measurement_reflns_used    8561
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.993
_cell_measurement_theta_min      5.459
_cell_volume                     2092.7(14)
_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    'BRUKER SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49439
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.368
_exptl_absorpt_correction_T_max  0.7031
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9646
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0374
_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)+(0.0491P)²+7.6098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                8936
_reflns_number_total             9646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700714k.txt
_cod_data_source_block           imw352_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Yb1 Yb 0.199008(12) 0.212532(12) 0.290205(12) 0.02012(6) Uani 1 1 d . . .
F1 F 0.1060(3) 0.2238(3) -0.0748(2) 0.0554(9) Uani 1 1 d . . .
F2 F 0.0558(2) 0.0580(3) -0.0936(2) 0.0484(8) Uani 1 1 d . . .
F3 F 0.1965(2) 0.1025(3) -0.1451(2) 0.0436(7) Uani 1 1 d . . .
F4 F 0.4737(3) -0.0452(3) 0.0917(3) 0.0598(9) Uani 1 1 d . . .
F5 F 0.5034(3) 0.0173(4) 0.2564(3) 0.0675(11) Uani 1 1 d . . .
F6 F 0.5457(3) 0.1109(3) 0.1518(4) 0.0733(12) Uani 1 1 d . . .
F7 F -0.1613(4) 0.2983(3) 0.2776(4) 0.0869(15) Uani 1 1 d . A .
F8 F -0.2174(3) 0.1437(3) 0.1791(3) 0.0739(11) Uani 1 1 d . A .
F9 F -0.2155(4) 0.1692(4) 0.3428(4) 0.0937(16) Uani 1 1 d . A .
F11 F 0.0581(4) -0.1671(3) 0.2796(3) 0.0709(11) Uani 1 1 d . A .
F12 F -0.0212(5) -0.1061(6) 0.4037(6) 0.0552(17) Uiso 0.538(6) 1 d PDU A 1
F12' F 0.0117(8) -0.1219(8) 0.4281(7) 0.068(2) Uiso 0.462(6) 1 d PDU A 2
F13 F 0.1463(5) -0.0791(6) 0.4487(5) 0.0602(18) Uiso 0.538(6) 1 d PDU A 1
F13' F 0.1682(6) -0.1105(8) 0.4080(9) 0.077(3) Uiso 0.462(6) 1 d PDU A 2
F14 F -0.0208(3) 0.3513(3) 0.5440(3) 0.0599(9) Uani 1 1 d . . .
F15 F 0.1018(3) 0.4786(2) 0.5804(3) 0.0642(10) Uani 1 1 d . . .
F16 F 0.0949(4) 0.3734(4) 0.6851(3) 0.0822(14) Uani 1 1 d . . .
F17 F 0.2976(6) 0.0348(6) 0.6206(7) 0.0661(18) Uiso 0.538(6) 1 d PDU A 1
F17' F 0.3058(5) 0.0799(5) 0.6732(5) 0.0379(14) Uiso 0.462(6) 1 d PU A 2
F18 F 0.4408(4) 0.0811(6) 0.5670(5) 0.0577(16) Uiso 0.538(6) 1 d PDU A 1
F18' F 0.3796(7) 0.0238(5) 0.5432(6) 0.0610(19) Uiso 0.462(6) 1 d PDU A 2
F19 F 0.4039(6) 0.1719(5) 0.6919(4) 0.0578(16) Uiso 0.538(6) 1 d PDU A 1
F19' F 0.4450(5) 0.1646(6) 0.6470(7) 0.066(2) Uiso 0.462(6) 1 d PDU A 2
O1 O 0.1382(3) 0.0462(2) 0.2998(3) 0.0383(8) Uani 1 1 d . . .
O2 O 0.0135(2) 0.2050(2) 0.2509(2) 0.0305(6) Uani 1 1 d . . .
O3 O 0.1429(2) 0.3129(2) 0.4307(2) 0.0291(6) Uani 1 1 d . . .
O4 O 0.2947(2) 0.1673(2) 0.4415(2) 0.0280(6) Uani 1 1 d . . .
O5 O 0.3376(2) 0.1254(2) 0.2395(2) 0.0253(6) Uani 1 1 d . . .
O6 O 0.1565(2) 0.1638(2) 0.1123(2) 0.0272(6) Uani 1 1 d . . .
N1 N 0.1602(3) 0.3763(3) 0.2206(3) 0.0237(7) Uani 1 1 d . . .
N2 N 0.3485(3) 0.3469(3) 0.3431(3) 0.0227(6) Uani 1 1 d . . .
N3 N 0.4294(3) 0.4975(3) 0.3258(3) 0.0246(7) Uani 1 1 d . . .
C1 C 0.0649(3) 0.3894(4) 0.1637(3) 0.0285(8) Uani 1 1 d . . .
H1 H 0.0171 0.3285 0.1321 0.034 Uiso 1 1 calc R . .
C2 C 0.0326(3) 0.4882(4) 0.1486(4) 0.0344(10) Uani 1 1 d . . .
H2 H -0.0340 0.4943 0.1041 0.041 Uiso 1 1 calc R . .
C3 C 0.0991(3) 0.5769(4) 0.1994(4) 0.0358(10) Uani 1 1 d . . .
H3 H 0.0773 0.6458 0.1941 0.043 Uiso 1 1 calc R . .
C4 C 0.1988(3) 0.5647(3) 0.2586(4) 0.0317(9) Uani 1 1 d . . .
H4 H 0.2454 0.6250 0.2959 0.038 Uiso 1 1 calc R . .
C5 C 0.2286(3) 0.4632(3) 0.2620(3) 0.0236(8) Uani 1 1 d . . .
C6 C 0.3354(3) 0.4372(3) 0.3103(3) 0.0224(7) Uani 1 1 d . . .
C8 C 0.5084(3) 0.4419(3) 0.3755(3) 0.0258(8) Uani 1 1 d . . .
C9 C 0.6179(3) 0.4659(4) 0.4107(4) 0.0319(9) Uani 1 1 d . . .
H9 H 0.6517 0.5303 0.4043 0.038 Uiso 1 1 calc R . .
C10 C 0.6749(3) 0.3911(4) 0.4556(4) 0.0352(10) Uani 1 1 d . . .
H10 H 0.7498 0.4047 0.4812 0.042 Uiso 1 1 calc R . .
C11 C 0.6248(4) 0.2956(4) 0.4641(4) 0.0341(9) Uani 1 1 d . . .
H11 H 0.6668 0.2459 0.4947 0.041 Uiso 1 1 calc R . .
C12 C 0.5158(3) 0.2718(3) 0.4289(3) 0.0279(8) Uani 1 1 d . . .
H12 H 0.4824 0.2070 0.4347 0.033 Uiso 1 1 calc R . .
C13 C 0.4570(3) 0.3475(3) 0.3846(3) 0.0232(7) Uani 1 1 d . . .
C14 C 0.4547(3) 0.5888(3) 0.2796(4) 0.0321(9) Uani 1 1 d . B .
H14A H 0.5325 0.5949 0.2828 0.039 Uiso 1 1 calc R . .
H14B H 0.4366 0.6547 0.3235 0.039 Uiso 1 1 calc R . .
C17 C 0.3970(3) 0.5815(4) 0.1668(4) 0.0376(11) Uani 1 1 d . . .
C18 C 0.3999(4) 0.4891(4) 0.0898(4) 0.0428(12) Uani 1 1 d . B .
C19 C 0.4658(4) 0.4057(4) 0.1089(4) 0.0423(12) Uani 1 1 d . . .
H19A H 0.5057 0.4152 0.1791 0.051 Uiso 0.561(5) 1 calc PR B 1
H19B H 0.5138 0.4056 0.1715 0.051 Uiso 0.439(5) 1 d PR B 2
C20 C 0.4826(4) 0.3090(4) 0.0398(4) 0.0357(15) Uiso 0.561(5) 1 d PRU B 1
H20A H 0.5329 0.2607 0.0606 0.043 Uiso 0.561(5) 1 d PR B 1
C21 C 0.4143(8) 0.2924(8) -0.0655(7) 0.0366(13) Uiso 0.561(5) 1 d PU B 1
H21A H 0.4155 0.2282 -0.1151 0.044 Uiso 0.561(5) 1 calc PR B 1
C22 C 0.3497(8) 0.3671(9) -0.0931(7) 0.0343(13) Uiso 0.561(5) 1 d PU B 1
H22A H 0.3072 0.3557 -0.1624 0.041 Uiso 0.561(5) 1 calc PR B 1
C23 C 0.3444(7) 0.4630(8) -0.0199(7) 0.0324(13) Uiso 0.561(5) 1 d PU B 1
C20' C 0.4487(9) 0.3264(9) 0.0225(9) 0.0342(15) Uiso 0.439(5) 1 d PU B 2
H20C H 0.4862 0.2646 0.0279 0.041 Uiso 0.439(5) 1 calc PR B 2
C21' C 0.3801(11) 0.3267(11) -0.0754(9) 0.0342(15) Uiso 0.439(5) 1 d PU B 2
H21B H 0.3767 0.2678 -0.1324 0.041 Uiso 0.439(5) 1 calc PR B 2
C22' C 0.3200(10) 0.4077(10) -0.0897(9) 0.0355(14) Uiso 0.439(5) 1 d PU B 2
H22B H 0.2736 0.4041 -0.1560 0.043 Uiso 0.439(5) 1 calc PR B 2
C23' C 0.3239(9) 0.4991(10) -0.0083(9) 0.0326(14) Uiso 0.439(5) 1 d PU B 2
C24 C 0.2798(7) 0.5417(8) -0.0501(7) 0.0329(14) Uiso 0.561(5) 1 d PU B 1
H24A H 0.2373 0.5290 -0.1194 0.039 Uiso 0.561(5) 1 calc PR B 1
C25 C 0.2757(6) 0.6382(8) 0.0184(8) 0.0300(13) Uiso 0.561(5) 1 d PU B 1
C26 C 0.2109(7) 0.7174(8) -0.0132(8) 0.0368(13) Uiso 0.561(5) 1 d PU B 1
H26A H 0.1716 0.7075 -0.0837 0.044 Uiso 0.561(5) 1 calc PR B 1
C27 C 0.2050(7) 0.8101(9) 0.0597(8) 0.0364(13) Uiso 0.561(5) 1 d PU B 1
H27A H 0.1566 0.8603 0.0395 0.044 Uiso 0.561(5) 1 calc PR B 1
C28 C 0.2664(7) 0.8312(7) 0.1593(8) 0.0354(12) Uiso 0.561(5) 1 d PU B 1
H28A H 0.2641 0.8974 0.2056 0.043 Uiso 0.561(5) 1 calc PR B 1
C29 C 0.3312(7) 0.7568(7) 0.1924(8) 0.0309(12) Uiso 0.561(5) 1 d PU B 1
H29A H 0.3730 0.7718 0.2621 0.037 Uiso 0.561(5) 1 calc PR B 1
C30 C 0.3376(6) 0.6561(7) 0.1240(7) 0.0279(12) Uiso 0.561(5) 1 d PU B 1
C24' C 0.2669(9) 0.5868(11) -0.0216(10) 0.0319(17) Uiso 0.439(5) 1 d PU B 2
H24B H 0.2228 0.5861 -0.0885 0.038 Uiso 0.439(5) 1 calc PR B 2
C25' C 0.2716(8) 0.6754(9) 0.0584(10) 0.0315(13) Uiso 0.439(5) 1 d PU B 2
C26' C 0.2068(9) 0.7609(11) 0.0336(10) 0.0363(15) Uiso 0.439(5) 1 d PU B 2
H26B H 0.1636 0.7574 -0.0343 0.044 Uiso 0.439(5) 1 calc PR B 2
C27' C 0.2119(9) 0.8477(10) 0.1153(10) 0.0377(15) Uiso 0.439(5) 1 d PU B 2
H27B H 0.1688 0.9045 0.1033 0.045 Uiso 0.439(5) 1 calc PR B 2
C28' C 0.2780(9) 0.8559(9) 0.2154(10) 0.0356(14) Uiso 0.439(5) 1 d PU B 2
H28B H 0.2792 0.9184 0.2678 0.043 Uiso 0.439(5) 1 calc PR B 2
C29' C 0.3405(8) 0.7768(9) 0.2394(10) 0.0313(14) Uiso 0.439(5) 1 d PU B 2
H29B H 0.3848 0.7844 0.3075 0.038 Uiso 0.439(5) 1 calc PR B 2
C30' C 0.3384(8) 0.6804(9) 0.1596(9) 0.0277(14) Uiso 0.439(5) 1 d PU B 2
C31 C 0.4738(4) 0.0428(4) 0.1648(4) 0.0359(10) Uani 1 1 d . . .
C32 C 0.3636(3) 0.0886(3) 0.1542(3) 0.0259(8) Uani 1 1 d . . .
C33 C 0.3048(3) 0.0873(4) 0.0525(3) 0.0298(9) Uani 1 1 d . . .
H33 H 0.3330 0.0592 -0.0077 0.036 Uiso 1 1 calc R . .
C34 C 0.2053(3) 0.1275(3) 0.0409(3) 0.0261(8) Uani 1 1 d . . .
C35 C 0.1405(4) 0.1274(4) -0.0698(3) 0.0353(10) Uani 1 1 d . . .
C36 C 0.0670(4) -0.0914(5) 0.3616(4) 0.0581(17) Uani 1 1 d D . .
C37 C 0.0615(5) 0.0167(4) 0.3303(4) 0.0486(14) Uani 1 1 d . A .
C38 C -0.0327(5) 0.0680(5) 0.3346(4) 0.0487(14) Uani 1 1 d . . .
H38 H -0.0842 0.0433 0.3686 0.058 Uiso 1 1 calc R A .
C39 C -0.0502(4) 0.1565(4) 0.2878(4) 0.0422(11) Uani 1 1 d . A .
C40 C -0.1638(5) 0.1933(5) 0.2722(5) 0.0511(14) Uani 1 1 d . . .
C41 C 0.0800(4) 0.3796(4) 0.5843(4) 0.0376(10) Uani 1 1 d . . .
C42 C 0.1525(4) 0.3060(4) 0.5263(4) 0.0356(10) Uani 1 1 d . . .
C43 C 0.2182(4) 0.2436(4) 0.5823(4) 0.0430(12) Uani 1 1 d . . .
H43 H 0.2182 0.2471 0.6546 0.052 Uiso 1 1 calc R . .
C44 C 0.2845(4) 0.1756(4) 0.5323(4) 0.0347(10) Uani 1 1 d . A .
C45 C 0.3541(3) 0.1118(3) 0.6005(3) 0.0338(9) 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'
F F 0.0171 0.0103 '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'
Yb Yb -0.3850 5.5486 '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'
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
O6 Yb1 O5 73.25(10) . . ?
O6 Yb1 O1 89.15(11) . . ?
O5 Yb1 O1 83.15(12) . . ?
O6 Yb1 O3 141.87(10) . . ?
O5 Yb1 O3 144.25(10) . . ?
O1 Yb1 O3 100.07(12) . . ?
O6 Yb1 O4 143.81(11) . . ?
O5 Yb1 O4 74.73(10) . . ?
O1 Yb1 O4 70.62(11) . . ?
O3 Yb1 O4 72.97(11) . . ?
O6 Yb1 O2 76.20(11) . . ?
O5 Yb1 O2 140.99(11) . . ?
O1 Yb1 O2 72.65(12) . . ?
O3 Yb1 O2 71.62(11) . . ?
O4 Yb1 O2 122.37(10) . . ?
O6 Yb1 N2 109.52(11) . . ?
O5 Yb1 N2 75.82(11) . . ?
O1 Yb1 N2 145.93(12) . . ?
O3 Yb1 N2 82.87(11) . . ?
O4 Yb1 N2 78.07(11) . . ?
O2 Yb1 N2 138.31(11) . . ?
O6 Yb1 N1 72.58(11) . . ?
O5 Yb1 N1 115.45(10) . . ?
O1 Yb1 N1 147.34(12) . . ?
O3 Yb1 N1 80.51(11) . . ?
O4 Yb1 N1 138.08(11) . . ?
O2 Yb1 N1 76.74(11) . . ?
N2 Yb1 N1 66.73(11) . . ?
C37 O1 Yb1 131.0(4) . . ?
C39 O2 Yb1 128.3(3) . . ?
C42 O3 Yb1 133.0(3) . . ?
C44 O4 Yb1 136.0(3) . . ?
C32 O5 Yb1 136.2(3) . . ?
C34 O6 Yb1 135.7(3) . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Yb1 122.6(3) . . ?
C5 N1 Yb1 117.8(3) . . ?
C6 N2 C13 105.9(3) . . ?
C6 N2 Yb1 117.8(3) . . ?
C13 N2 Yb1 135.0(3) . . ?
C6 N3 C8 106.0(3) . . ?
C6 N3 C14 130.0(3) . . ?
C8 N3 C14 122.4(3) . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 C6 112.8(3) . . ?
C4 C5 C6 124.8(4) . . ?
N2 C6 N3 112.9(3) . . ?
N2 C6 C5 120.4(3) . . ?
N3 C6 C5 126.7(3) . . ?
C9 C8 N3 131.2(4) . . ?
C9 C8 C13 122.6(4) . . ?
N3 C8 C13 106.2(3) . . ?
C10 C9 C8 116.5(4) . . ?
C10 C9 H9 121.7 . . ?
C8 C9 H9 121.7 . . ?
C9 C10 C11 121.6(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
N2 C13 C12 130.7(4) . . ?
N2 C13 C8 109.0(3) . . ?
C12 C13 C8 120.3(4) . . ?
N3 C14 C17 114.6(3) . . ?
N3 C14 H14A 108.6 . . ?
C17 C14 H14A 108.6 . . ?
N3 C14 H14B 108.6 . . ?
C17 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C30 C17 C18 111.4(6) . . ?
C30 C17 C30' 19.7(4) . . ?
C18 C17 C30' 130.9(6) . . ?
C30 C17 C14 128.6(6) . . ?
C18 C17 C14 120.0(4) . . ?
C30' C17 C14 109.0(6) . . ?
C17 C18 C19 123.2(5) . . ?
C17 C18 C23 128.7(6) . . ?
C19 C18 C23 108.0(6) . . ?
C17 C18 C23' 107.3(6) . . ?
C19 C18 C23' 129.4(7) . . ?
C23 C18 C23' 21.6(4) . . ?
C20' C19 C18 109.9(6) . . ?
C20' C19 C20 21.5(5) . . ?
C18 C19 C20 131.0(3) . . ?
C20' C19 H19A 135.2 . . ?
C18 C19 H19A 114.5 . . ?
C20 C19 H19A 114.5 . . ?
C20' C19 H19B 125.0 . . ?
C18 C19 H19B 125.1 . . ?
C20 C19 H19B 103.8 . . ?
H19A C19 H19B 11.6 . . ?
C19 C20 C21 113.3(5) . . ?
C19 C20 H20A 123.3 . . ?
C21 C20 H20A 123.3 . . ?
C22 C21 C20 120.8(8) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 120.8(9) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C24 C23 C22 120.5(9) . . ?
C24 C23 C18 113.6(8) . . ?
C22 C23 C18 125.8(8) . . ?
C19 C20' C21' 126.1(10) . . ?
C19 C20' H20A 97.5 . . ?
C21' C20' H20A 135.6 . . ?
C19 C20' H20C 117.0 . . ?
C21' C20' H20C 117.0 . . ?
H20A C20' H20C 21.3 . . ?
C22' C21' C20' 121.7(11) . . ?
C22' C21' H21B 119.2 . . ?
C20' C21' H21B 119.2 . . ?
C21' C22' C23' 121.8(11) . . ?
C21' C22' H22B 119.1 . . ?
C23' C22' H22B 119.1 . . ?
C24' C23' C22' 123.5(11) . . ?
C24' C23' C18 125.4(10) . . ?
C22' C23' C18 111.0(10) . . ?
C25 C24 C23 122.1(8) . . ?
C25 C24 H24A 118.9 . . ?
C23 C24 H24A 118.9 . . ?
C24 C25 C26 121.6(9) . . ?
C24 C25 C30 118.8(7) . . ?
C26 C25 C30 119.6(9) . . ?
C27 C26 C25 119.5(9) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C28 C27 C26 122.2(9) . . ?
C28 C27 H27A 118.9 . . ?
C26 C27 H27A 118.9 . . ?
C27 C28 C29 119.8(9) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C28 C29 C30 121.6(8) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C17 C30 C25 124.9(8) . . ?
C17 C30 C29 117.8(7) . . ?
C25 C30 C29 117.2(8) . . ?
C25' C24' C23' 122.8(10) . . ?
C25' C24' H24B 118.6 . . ?
C23' C24' H24B 118.6 . . ?
C24' C25' C30' 120.4(10) . . ?
C24' C25' C26' 116.9(11) . . ?
C30' C25' C26' 122.8(11) . . ?
C27' C26' C25' 115.6(11) . . ?
C27' C26' H26B 122.2 . . ?
C25' C26' H26B 122.2 . . ?
C26' C27' C28' 123.1(11) . . ?
C26' C27' H27B 118.5 . . ?
C28' C27' H27B 118.5 . . ?
C29' C28' C27' 121.9(11) . . ?
C29' C28' H28B 119.0 . . ?
C27' C28' H28B 119.0 . . ?
C28' C29' C30' 119.3(11) . . ?
C28' C29' H29B 120.4 . . ?
C30' C29' H29B 120.4 . . ?
C25' C30' C29' 117.3(10) . . ?
C25' C30' C17 113.0(9) . . ?
C29' C30' C17 129.7(9) . . ?
F5 C31 F6 109.8(5) . . ?
F5 C31 F4 106.8(4) . . ?
F6 C31 F4 106.2(4) . . ?
F5 C31 C32 111.0(4) . . ?
F6 C31 C32 110.7(4) . . ?
F4 C31 C32 112.1(4) . . ?
O5 C32 C33 127.1(4) . . ?
O5 C32 C31 114.9(4) . . ?
C33 C32 C31 118.0(4) . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
O6 C34 C33 127.6(4) . . ?
O6 C34 C35 112.7(4) . . ?
C33 C34 C35 119.7(4) . . ?
F2 C35 F3 107.6(4) . . ?
F2 C35 F1 108.1(4) . . ?
F3 C35 F1 106.8(4) . . ?
F2 C35 C34 110.5(4) . . ?
F3 C35 C34 113.2(4) . . ?
F1 C35 C34 110.4(4) . . ?
F11 C36 F12' 109.0(6) . . ?
F11 C36 F13 124.3(6) . . ?
F12' C36 F13 80.6(6) . . ?
F11 C36 F13' 95.7(7) . . ?
F12' C36 F13' 100.0(7) . . ?
F13 C36 F13' 30.4(5) . . ?
F11 C36 F12 106.0(5) . . ?
F12' C36 F12 23.2(5) . . ?
F13 C36 F12 100.8(6) . . ?
F13' C36 F12 123.0(7) . . ?
F11 C36 C37 110.8(4) . . ?
F12' C36 C37 124.2(7) . . ?
F13 C36 C37 106.3(5) . . ?
F13' C36 C37 113.1(6) . . ?
F12 C36 C37 107.1(6) . . ?
O1 C37 C38 127.1(5) . . ?
O1 C37 C36 115.7(6) . . ?
C38 C37 C36 117.2(5) . . ?
C37 C38 C39 119.3(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
O2 C39 C38 127.9(5) . . ?
O2 C39 C40 115.2(5) . . ?
C38 C39 C40 116.7(5) . . ?
F8 C40 F9 107.2(5) . . ?
F8 C40 F7 109.4(6) . . ?
F9 C40 F7 109.4(5) . . ?
F8 C40 C39 108.5(4) . . ?
F9 C40 C39 112.0(6) . . ?
F7 C40 C39 110.2(5) . . ?
F14 C41 F15 110.3(4) . . ?
F14 C41 F16 106.1(4) . . ?
F15 C41 F16 108.0(5) . . ?
F14 C41 C42 111.1(4) . . ?
F15 C41 C42 110.2(4) . . ?
F16 C41 C42 111.1(4) . . ?
O3 C42 C43 128.7(4) . . ?
O3 C42 C41 112.6(4) . . ?
C43 C42 C41 118.6(4) . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
O4 C44 C43 125.9(4) . . ?
O4 C44 C45 117.8(4) . . ?
C43 C44 C45 116.2(4) . . ?
F19' C45 F17 134.2(6) . . ?
F19' C45 F18 61.6(5) . . ?
F17 C45 F18 113.7(6) . . ?
F19' C45 F18' 105.0(6) . . ?
F17 C45 F18' 74.8(6) . . ?
F18 C45 F18' 45.2(4) . . ?
F19' C45 F19 38.3(4) . . ?
F17 C45 F19 107.9(6) . . ?
F18 C45 F19 96.6(5) . . ?
F18' C45 F19 131.6(6) . . ?
F19' C45 F17' 110.0(6) . . ?
F17 C45 F17' 34.8(4) . . ?
F18 C45 F17' 130.8(5) . . ?
F18' C45 F17' 105.7(5) . . ?
F19 C45 F17' 75.5(5) . . ?
F19' C45 C44 110.9(5) . . ?
F17 C45 C44 111.4(5) . . ?
F18 C45 C44 114.5(4) . . ?
F18' C45 C44 111.4(5) . . ?
F19 C45 C44 111.8(4) . . ?
F17' C45 C44 113.4(4) . . ?
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
Yb1 O6 2.262(3) . ?
Yb1 O5 2.272(3) . ?
Yb1 O1 2.293(3) . ?
Yb1 O3 2.298(3) . ?
Yb1 O4 2.322(3) . ?
Yb1 O2 2.325(3) . ?
Yb1 N2 2.435(3) . ?
Yb1 N1 2.491(3) . ?
F1 C35 1.342(6) . ?
F2 C35 1.329(6) . ?
F3 C35 1.336(5) . ?
F4 C31 1.334(6) . ?
F5 C31 1.307(6) . ?
F6 C31 1.311(6) . ?
F7 C40 1.339(7) . ?
F8 C40 1.312(7) . ?
F9 C40 1.325(7) . ?
F11 C36 1.290(7) . ?
F12 C36 1.379(5) . ?
F12' C36 1.341(6) . ?
F13 C36 1.357(5) . ?
F13' C36 1.373(6) . ?
F14 C41 1.306(6) . ?
F15 C41 1.310(6) . ?
F16 C41 1.328(6) . ?
F17 C45 1.308(5) . ?
F17' C45 1.361(7) . ?
F18 C45 1.320(5) . ?
F18' C45 1.321(5) . ?
F19 C45 1.326(5) . ?
F19' C45 1.303(5) . ?
O1 C37 1.212(7) . ?
O2 C39 1.242(6) . ?
O3 C42 1.268(6) . ?
O4 C44 1.219(5) . ?
O5 C32 1.247(5) . ?
O6 C34 1.258(5) . ?
N1 C1 1.336(5) . ?
N1 C5 1.350(5) . ?
N2 C6 1.323(5) . ?
N2 C13 1.389(5) . ?
N3 C6 1.369(5) . ?
N3 C8 1.394(5) . ?
N3 C14 1.484(5) . ?
C1 C2 1.390(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(5) . ?
C8 C9 1.392(6) . ?
C8 C13 1.402(6) . ?
C9 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(6) . ?
C12 H12 0.9500 . ?
C14 C17 1.513(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 C30 1.384(9) . ?
C17 C18 1.411(8) . ?
C17 C30' 1.509(11) . ?
C18 C19 1.418(8) . ?
C18 C23 1.452(10) . ?
C18 C23' 1.492(12) . ?
C19 C20' 1.348(12) . ?
C19 C20 1.4400 . ?
C19 H19A 0.9500 . ?
C19 H19B 0.9299 . ?
C20 C21 1.464(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.347(13) . ?
C21 H21A 0.9500 . ?
C22 C23 1.422(13) . ?
C22 H22A 0.9500 . ?
C23 C24 1.399(12) . ?
C20' C21' 1.415(17) . ?
C20' H20A 1.4659 . ?
C20' H20C 0.9500 . ?
C21' C22' 1.338(17) . ?
C21' H21B 0.9500 . ?
C22' C23' 1.421(17) . ?
C22' H22B 0.9500 . ?
C23' C24' 1.386(17) . ?
C24 C25 1.394(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.410(12) . ?
C25 C30 1.434(12) . ?
C26 C27 1.393(13) . ?
C26 H26A 0.9500 . ?
C27 C28 1.365(13) . ?
C27 H27A 0.9500 . ?
C28 C29 1.370(12) . ?
C28 H28A 0.9500 . ?
C29 C30 1.441(12) . ?
C29 H29A 0.9500 . ?
C24' C25' 1.385(16) . ?
C24' H24B 0.9500 . ?
C25' C30' 1.428(15) . ?
C25' C26' 1.450(16) . ?
C26' C27' 1.381(17) . ?
C26' H26B 0.9500 . ?
C27' C28' 1.407(17) . ?
C27' H27B 0.9500 . ?
C28' C29' 1.364(15) . ?
C28' H28B 0.9500 . ?
C29' C30' 1.456(15) . ?
C29' H29B 0.9500 . ?
C31 C32 1.539(6) . ?
C32 C33 1.404(6) . ?
C33 C34 1.382(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.534(6) . ?
C36 C37 1.529(8) . ?
C37 C38 1.400(9) . ?
C38 C39 1.405(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.533(8) . ?
C41 C42 1.549(6) . ?
C42 C43 1.392(7) . ?
C43 C44 1.401(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.520(6) . ?
