#------------------------------------------------------------------------------
#$Date: 2015-10-09 12:02:05 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161403 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/60/7036080.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_7036080
loop_
_publ_author_name
'Carter, Korey P.'
'Zulato, Cecília H F'
'Rodrigues, Emille M.'
'Pope, Simon J. A.'
'Sigoli, Fernando A.'
'Cahill, Christopher L.'
_publ_section_title
;
 Controlling dimensionality via a dual ligand strategy in
 Ln-thiophene-2,5-dicarboxylic acid-terpyridine coordination polymers.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15843
_journal_page_last               15854
_journal_paper_doi               10.1039/c5dt02596f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C48 H32 N6 O14 S3 Yb2'
_chemical_formula_weight         1359.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-07-02 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                108.934(7)
_cell_angle_beta                 94.613(6)
_cell_angle_gamma                99.554(6)
_cell_formula_units_Z            2
_cell_length_a                   11.165(5)
_cell_length_b                   14.113(7)
_cell_length_c                   16.117(8)
_cell_measurement_reflns_used    61085
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.798
_cell_measurement_theta_min      4.833
_cell_volume                     2344(2)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_number            27783
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.850
_diffrn_reflns_theta_min         1.350
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.175
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'TWINABS, Bruker-AXS (2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0266P)²+24.1250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9389
_reflns_number_total             12232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02596f2.cif
_cod_data_source_block           Compound_10
_cod_depositor_comments
'Adding full bibliography for 7036071--7036081.cif.'
_cod_database_code               7036080
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Yb1 Yb 0.43378(2) 0.79351(2) 0.95549(2) 0.01580(7) Uani 1 1 d . .
Yb2 Yb 0.09123(2) 1.20448(2) 0.55356(2) 0.01542(7) Uani 1 1 d . .
S2 S 0.57794(14) 1.29200(13) 0.58678(12) 0.0249(3) Uani 1 1 d . .
S1 S -0.05293(15) 0.71289(13) 0.91122(12) 0.0258(4) Uani 1 1 d . .
S3 S 0.27806(16) 1.06037(12) 0.76214(12) 0.0250(4) Uani 1 1 d . .
O2 O 0.2186(4) 0.7354(4) 0.9064(3) 0.0273(11) Uani 1 1 d . .
O1 O 0.2743(4) 0.8781(4) 1.0206(3) 0.0323(12) Uani 1 1 d . .
O5 O 0.2500(4) 1.1202(4) 0.4907(3) 0.0309(12) Uani 1 1 d . .
O6 O 0.3068(4) 1.2701(4) 0.5962(3) 0.0269(11) Uani 1 1 d . .
O12 O 0.1088(5) 1.0931(3) 0.6233(3) 0.0282(11) Uani 1 1 d . .
O10 O 0.4344(5) 0.9179(4) 0.9002(3) 0.0271(11) Uani 1 1 d . .
N3 N 0.4465(5) 0.7028(4) 0.7945(4) 0.0249(12) Uani 1 1 d . .
C18 C 0.0151(7) 0.8928(6) 1.0253(6) 0.0373(19) Uani 1 1 d . .
H18 H 0.0637 0.9542 1.0632 0.045 Uiso 1 1 calc R U
N2 N 0.3936(5) 0.6024(4) 0.9061(4) 0.0218(11) Uani 1 1 d . .
O9 O 0.5370(4) 0.9161(3) 1.0831(3) 0.0242(10) Uani 1 1 d . .
O4 O 0.6804(5) 0.6345(4) 0.8771(4) 0.0352(12) Uani 1 1 d . .
N6 N 0.1405(5) 1.2685(4) 0.4328(4) 0.0247(12) Uani 1 1 d . .
O11 O 0.0063(4) 0.9316(3) 0.5644(3) 0.0243(10) Uani 1 1 d . .
C48 C 0.0873(6) 1.0006(5) 0.6178(4) 0.0201(13) Uani 1 1 d . .
N4 N 0.0760(5) 1.2983(4) 0.7131(4) 0.0272(13) Uani 1 1 d . .
O3 O 0.6268(4) 0.7779(4) 0.9585(4) 0.0400(14) Uani 1 1 d . .
C3 C 0.2767(8) 0.6462(7) 1.1944(6) 0.042(2) Uani 1 1 d . .
H3 H 0.2412 0.6207 1.2351 0.050 Uiso 1 1 calc R U
C37 C 0.3326(6) 1.1939(5) 0.5398(5) 0.0239(14) Uani 1 1 d . .
N1 N 0.3810(6) 0.7222(5) 1.0719(4) 0.0289(13) Uani 1 1 d . .
C39 C 0.5066(6) 1.1082(6) 0.4768(5) 0.0325(17) Uani 1 1 d . .
H39 H 0.4573 1.0468 0.4395 0.039 Uiso 1 1 calc R U
C34 C 0.2181(8) 1.3429(7) 0.3012(6) 0.047(2) Uani 1 1 d . .
H34 H 0.2431 1.3678 0.2573 0.056 Uiso 1 1 calc R U
C20 C 0.8343(6) 0.7767(5) 0.9548(5) 0.0251(14) Uani 1 1 d . .
C43 C 0.4095(6) 0.9932(5) 0.8808(4) 0.0183(12) Uani 1 1 d . .
C24 C 0.0469(9) 1.4035(8) 0.8856(6) 0.051(2) Uani 1 1 d . .
H24 H 0.0381 1.4387 0.9438 0.062 Uiso 1 1 calc R U
C8 C 0.3717(7) 0.3922(6) 0.8587(6) 0.0347(18) Uani 1 1 d . .
H8 H 0.3675 0.3221 0.8433 0.042 Uiso 1 1 calc R U
C47 C 0.1621(6) 0.9729(5) 0.6851(4) 0.0207(13) Uani 1 1 d . .
C44 C 0.3097(6) 0.9691(5) 0.8055(4) 0.0210(13) Uani 1 1 d . .
C6 C 0.3637(6) 0.5548(5) 0.9653(5) 0.0249(14) Uani 1 1 d . .
C10 C 0.4049(6) 0.5443(5) 0.8241(5) 0.0227(14) Uani 1 1 d . .
C9 C 0.3942(7) 0.4388(6) 0.7989(5) 0.0343(17) Uani 1 1 d . .
H9 H 0.4025 0.4007 0.7413 0.041 Uiso 1 1 calc R U
C21 C 0.7037(6) 0.7238(5) 0.9268(5) 0.0245(14) Uani 1 1 d . .
C46 C 0.1483(7) 0.8791(5) 0.6939(5) 0.0346(18) Uani 1 1 d . .
H46 H 0.0901 0.8224 0.6579 0.042 Uiso 1 1 calc R U
C26 C 0.0863(6) 1.4014(5) 0.7423(5) 0.0258(14) Uani 1 1 d . .
C22 C 0.0486(8) 1.2500(7) 0.7702(5) 0.0379(18) Uani 1 1 d . .
H22 H 0.0390 1.1792 0.7507 0.046 Uiso 1 1 calc R U
C5 C 0.3448(6) 0.6211(5) 1.0531(5) 0.0251(14) Uani 1 1 d . .
C16 C 0.1914(6) 0.8095(5) 0.9665(5) 0.0249(14) Uani 1 1 d . .
C38 C 0.4628(6) 1.1897(5) 0.5298(4) 0.0218(13) Uani 1 1 d . .
C35 C 0.1981(8) 1.2395(7) 0.2875(6) 0.045(2) Uani 1 1 d . .
H35 H 0.2108 1.1933 0.2344 0.054 Uiso 1 1 calc R U
C36 C 0.1591(8) 1.2058(6) 0.3539(5) 0.0354(17) Uani 1 1 d . .
H36 H 0.1446 1.1359 0.3436 0.042 Uiso 1 1 calc R U
C32 C 0.1624(6) 1.3694(5) 0.4458(5) 0.0252(14) Uani 1 1 d . .
C11 C 0.4315(6) 0.6000(5) 0.7615(5) 0.0255(14) Uani 1 1 d . .
C12 C 0.4371(8) 0.5482(6) 0.6731(5) 0.0394(19) Uani 1 1 d . .
H12 H 0.4245 0.4771 0.6515 0.047 Uiso 1 1 calc R U
C1 C 0.3674(8) 0.7847(6) 1.1528(5) 0.0395(19) Uani 1 1 d . .
H1 H 0.3944 0.8548 1.1675 0.047 Uiso 1 1 calc R U
C45 C 0.2313(7) 0.8772(6) 0.7632(5) 0.0353(18) Uani 1 1 d . .
H45 H 0.2327 0.8194 0.7787 0.042 Uiso 1 1 calc R U
C25 C 0.0736(8) 1.4565(7) 0.8281(5) 0.042(2) Uani 1 1 d . .
H25 H 0.0827 1.5273 0.8468 0.050 Uiso 1 1 calc R U
C17 C 0.0610(6) 0.8150(5) 0.9736(5) 0.0251(14) Uani 1 1 d . .
C13 C 0.4615(9) 0.6030(8) 0.6177(6) 0.050(2) Uani 1 1 d . .
H13 H 0.4645 0.5693 0.5580 0.060 Uiso 1 1 calc R U
C33 C 0.2003(8) 1.4084(6) 0.3816(5) 0.0387(19) Uani 1 1 d . .
H33 H 0.2136 1.4785 0.3927 0.046 Uiso 1 1 calc R U
C15 C 0.4741(8) 0.7534(7) 0.7393(5) 0.0370(18) Uani 1 1 d . .
H15 H 0.4894 0.8245 0.7619 0.044 Uiso 1 1 calc R U
C4 C 0.2910(8) 0.5808(6) 1.1131(5) 0.0381(19) Uani 1 1 d . .
H4 H 0.2652 0.5105 1.0982 0.046 Uiso 1 1 calc R U
C23 C 0.0337(9) 1.3001(8) 0.8566(6) 0.048(2) Uani 1 1 d . .
H23 H 0.0150 1.2636 0.8944 0.057 Uiso 1 1 calc R U
C2 C 0.3154(9) 0.7489(7) 1.2143(6) 0.047(2) Uani 1 1 d . .
H2 H 0.3067 0.7943 1.2690 0.056 Uiso 1 1 calc R U
C19 C -0.1135(7) 0.8712(6) 1.0158(6) 0.0365(18) Uani 1 1 d . .
H19 H -0.1589 0.9165 1.0476 0.044 Uiso 1 1 calc R U
C14 C 0.4813(9) 0.7068(7) 0.6507(5) 0.046(2) Uani 1 1 d . .
H14 H 0.4991 0.7454 0.6145 0.056 Uiso 1 1 calc R U
C7 C 0.3545(8) 0.4503(6) 0.9446(6) 0.0383(19) Uani 1 1 d . .
H7 H 0.3375 0.4193 0.9864 0.046 Uiso 1 1 calc R U
OW1 O 0.2068(9) 0.9438(8) 0.3441(8) 0.115(4) Uani 1 1 d . .
C31 C 0.1434(6) 1.4368(5) 0.5329(5) 0.0263(15) Uani 1 1 d . .
C27 C 0.1103(6) 1.4527(5) 0.6770(5) 0.0244(14) Uani 1 1 d . .
C28 C 0.1190(8) 1.5577(5) 0.6990(6) 0.0371(19) Uani 1 1 d . .
H28 H 0.1142 1.5978 0.7568 0.044 Uiso 1 1 calc R U
C29 C 0.1342(8) 1.6008(6) 0.6371(6) 0.044(2) Uani 1 1 d . .
H29 H 0.1347 1.6701 0.6505 0.053 Uiso 1 1 calc R U
C30 C 0.1494(8) 1.5404(6) 0.5510(6) 0.043(2) Uani 1 1 d . .
H30 H 0.1632 1.5696 0.5076 0.052 Uiso 1 1 calc R U
O8 O -0.1559(5) 1.3673(4) 0.6199(4) 0.0362(13) Uani 1 1 d . .
N5 N 0.1212(5) 1.3934(4) 0.5963(4) 0.0235(12) Uani 1 1 d . .
C42 C -0.1806(6) 1.2767(5) 0.5728(5) 0.0246(14) Uani 1 1 d . .
C41 C 0.6877(6) 1.2260(5) 0.5434(5) 0.0240(14) Uani 1 1 d . .
C40 C 0.6366(7) 1.1303(6) 0.4867(6) 0.0368(19) Uani 1 1 d . .
H40 H 0.6825 1.0838 0.4572 0.044 Uiso 1 1 calc R U
O7 O -0.1036(4) 1.2196(4) 0.5469(4) 0.0377(13) Uani 1 1 d . .
OW2 O 0.2898(13) 1.0265(10) 0.1944(11) 0.194(8) Uani 1 1 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'
S S 0.1246 0.1234 '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'
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
O3 Yb1 O10 101.6(2) . .
O3 Yb1 O9 74.00(19) . .
O10 Yb1 O9 86.78(17) . .
O3 Yb1 O2 154.21(18) . .
O10 Yb1 O2 90.12(18) . .
O9 Yb1 O2 130.13(17) . .
O3 Yb1 O1 150.78(19) . .
O10 Yb1 O1 76.16(19) . .
O9 Yb1 O1 76.79(17) . .
O2 Yb1 O1 54.30(16) . .
O3 Yb1 N1 98.4(2) . .
O10 Yb1 N1 148.9(2) . .
O9 Yb1 N1 76.17(19) . .
O2 Yb1 N1 81.76(19) . .
O1 Yb1 N1 74.8(2) . .
O3 Yb1 N2 83.08(19) . .
O10 Yb1 N2 140.24(18) . .
O9 Yb1 N2 131.52(17) . .
O2 Yb1 N2 73.47(16) . .
O1 Yb1 N2 117.61(18) . .
N1 Yb1 N2 65.5(2) . .
O3 Yb1 N3 77.4(2) . .
O10 Yb1 N3 78.16(18) . .
O9 Yb1 N3 144.10(19) . .
O2 Yb1 N3 82.77(18) . .
O1 Yb1 N3 129.05(18) . .
N1 Yb1 N3 129.8(2) . .
N2 Yb1 N3 64.24(19) . .
O3 Yb1 C16 174.6(2) . .
O10 Yb1 C16 82.7(2) . .
O9 Yb1 C16 103.3(2) . .
O2 Yb1 C16 27.32(18) . .
O1 Yb1 C16 26.98(18) . .
N1 Yb1 C16 76.4(2) . .
N2 Yb1 C16 95.66(19) . .
N3 Yb1 C16 106.8(2) . .
O7 Yb2 O12 106.3(2) . .
O7 Yb2 O11 75.75(18) . 2_576
O12 Yb2 O11 86.52(17) . 2_576
O7 Yb2 O6 153.41(18) . .
O12 Yb2 O6 88.17(18) . .
O11 Yb2 O6 128.35(16) 2_576 .
O7 Yb2 O5 150.07(18) . .
O12 Yb2 O5 75.42(19) . .
O11 Yb2 O5 74.54(17) 2_576 .
O6 Yb2 O5 54.47(16) . .
O7 Yb2 N6 96.9(2) . .
O12 Yb2 N6 149.35(19) . .
O11 Yb2 N6 80.03(18) 2_576 .
O6 Yb2 N6 79.12(18) . .
O5 Yb2 N6 74.49(19) . .
O7 Yb2 N5 80.73(19) . .
O12 Yb2 N5 136.35(18) . .
O11 Yb2 N5 135.81(18) 2_576 .
O6 Yb2 N5 73.58(17) . .
O5 Yb2 N5 119.28(18) . .
N6 Yb2 N5 66.22(19) . .
O7 Yb2 N4 77.8(2) . .
O12 Yb2 N4 74.61(18) . .
O11 Yb2 N4 141.49(19) 2_576 .
O6 Yb2 N4 85.01(18) . .
O5 Yb2 N4 129.60(18) . .
N6 Yb2 N4 130.91(19) . .
N5 Yb2 N4 64.75(19) . .
O7 Yb2 C37 171.5(2) . .
O12 Yb2 C37 81.3(2) . .
O11 Yb2 C37 101.48(19) 2_576 .
O6 Yb2 C37 27.16(18) . .
O5 Yb2 C37 27.32(18) . .
N6 Yb2 C37 74.6(2) . .
N5 Yb2 C37 96.33(19) . .
N4 Yb2 C37 108.2(2) . .
C38 S2 C41 91.5(3) . .
C17 S1 C20 91.5(3) . 1_455
C47 S3 C44 91.4(3) . .
C16 O2 Yb1 93.3(4) . .
C16 O1 Yb1 91.8(4) . .
C37 O5 Yb2 91.5(4) . .
C37 O6 Yb2 92.5(4) . .
C48 O12 Yb2 146.2(4) . .
C43 O10 Yb1 163.7(5) . .
C15 N3 C11 116.9(6) . .
C15 N3 Yb1 122.2(5) . .
C11 N3 Yb1 120.9(5) . .
C17 C18 C19 112.9(7) . .
C17 C18 H18 123.6 . .
C19 C18 H18 123.6 . .
C10 N2 C6 118.2(6) . .
C10 N2 Yb1 122.4(4) . .
C6 N2 Yb1 119.4(4) . .
C43 O9 Yb1 146.1(4) 2_677 .
C32 N6 C36 116.8(6) . .
C32 N6 Yb2 121.1(4) . .
C36 N6 Yb2 121.7(5) . .
C48 O11 Yb2 162.6(5) . 2_576
O11 C48 O12 125.7(6) . .
O11 C48 C47 117.4(6) . .
O12 C48 C47 116.8(5) . .
C22 N4 C26 117.3(6) . .
C22 N4 Yb2 122.6(5) . .
C26 N4 Yb2 119.9(5) . .
C21 O3 Yb1 147.5(5) . .
C2 C3 C4 119.0(8) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
O6 C37 O5 121.5(6) . .
O6 C37 C38 119.9(6) . .
O5 C37 C38 118.7(6) . .
O6 C37 Yb2 60.3(3) . .
O5 C37 Yb2 61.2(3) . .
C38 C37 Yb2 178.0(5) . .
C5 N1 C1 117.6(6) . .
C5 N1 Yb1 121.1(5) . .
C1 N1 Yb1 120.3(5) . .
C38 C39 C40 111.2(6) . .
C38 C39 H39 124.4 . .
C40 C39 H39 124.4 . .
C33 C34 C35 118.5(8) . .
C33 C34 H34 120.7 . .
C35 C34 H34 120.7 . .
C19 C20 C21 130.5(6) 1_655 .
C19 C20 S1 110.3(5) 1_655 1_655
C21 C20 S1 119.0(5) . 1_655
O9 C43 O10 126.0(6) 2_677 .
O9 C43 C44 117.6(5) 2_677 .
O10 C43 C44 116.4(5) . .
C23 C24 C25 119.8(8) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C9 C8 C7 119.6(7) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C46 C47 C48 126.0(6) . .
C46 C47 S3 111.6(5) . .
C48 C47 S3 122.4(5) . .
C45 C44 C43 127.0(6) . .
C45 C44 S3 111.2(5) . .
C43 C44 S3 121.9(5) . .
N2 C6 C7 121.7(7) . .
N2 C6 C5 116.3(6) . .
C7 C6 C5 121.9(7) . .
N2 C10 C9 122.6(7) . .
N2 C10 C11 115.6(6) . .
C9 C10 C11 121.8(6) . .
C8 C9 C10 119.4(7) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
O4 C21 O3 126.7(6) . .
O4 C21 C20 118.3(6) . .
O3 C21 C20 114.9(6) . .
C47 C46 C45 112.8(6) . .
C47 C46 H46 123.6 . .
C45 C46 H46 123.6 . .
N4 C26 C25 122.5(7) . .
N4 C26 C27 116.6(6) . .
C25 C26 C27 120.9(7) . .
N4 C22 C23 123.3(8) . .
N4 C22 H22 118.4 . .
C23 C22 H22 118.4 . .
N1 C5 C4 121.8(7) . .
N1 C5 C6 116.4(6) . .
C4 C5 C6 121.8(7) . .
O1 C16 O2 120.5(6) . .
O1 C16 C17 119.4(6) . .
O2 C16 C17 120.0(6) . .
O1 C16 Yb1 61.2(3) . .
O2 C16 Yb1 59.4(3) . .
C17 C16 Yb1 178.0(5) . .
C39 C38 C37 126.9(6) . .
C39 C38 S2 112.2(5) . .
C37 C38 S2 120.9(5) . .
C36 C35 C34 118.7(8) . .
C36 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
N6 C36 C35 123.7(8) . .
N6 C36 H36 118.1 . .
C35 C36 H36 118.1 . .
N6 C32 C33 122.6(7) . .
N6 C32 C31 116.1(6) . .
C33 C32 C31 121.4(7) . .
N3 C11 C12 122.0(7) . .
N3 C11 C10 116.6(6) . .
C12 C11 C10 121.3(7) . .
C13 C12 C11 119.2(8) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
N1 C1 C2 122.9(8) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C44 C45 C46 113.0(6) . .
C44 C45 H45 123.5 . .
C46 C45 H45 123.5 . .
C26 C25 C24 118.3(8) . .
C26 C25 H25 120.9 . .
C24 C25 H25 120.9 . .
C18 C17 C16 128.2(7) . .
C18 C17 S1 112.0(5) . .
C16 C17 S1 119.8(5) . .
C14 C13 C12 119.5(8) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C34 C33 C32 119.6(8) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
N3 C15 C14 124.1(8) . .
N3 C15 H15 118.0 . .
C14 C15 H15 118.0 . .
C3 C4 C5 119.4(7) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C24 C23 C22 118.8(8) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C3 C2 C1 119.4(8) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C20 C19 C18 113.3(7) 1_455 .
C20 C19 H19 123.4 1_455 .
C18 C19 H19 123.4 . .
C13 C14 C15 118.2(8) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C6 C7 C8 118.3(8) . .
C6 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
N5 C31 C30 120.9(7) . .
N5 C31 C32 117.4(6) . .
C30 C31 C32 121.7(7) . .
N5 C27 C28 122.0(7) . .
N5 C27 C26 116.5(6) . .
C28 C27 C26 121.5(7) . .
C29 C28 C27 119.8(7) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C30 119.7(7) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C31 C30 C29 118.3(8) . .
C31 C30 H30 120.8 . .
C29 C30 H30 120.8 . .
C27 N5 C31 119.1(6) . .
C27 N5 Yb2 122.1(5) . .
C31 N5 Yb2 118.6(4) . .
O8 C42 O7 126.3(6) . .
O8 C42 C41 118.2(6) . 1_455
O7 C42 C41 115.6(6) . 1_455
C40 C41 C42 129.6(6) . 1_655
C40 C41 S2 111.7(5) . .
C42 C41 S2 118.7(5) 1_655 .
C41 C40 C39 113.3(6) . .
C41 C40 H40 123.3 . .
C39 C40 H40 123.3 . .
C42 O7 Yb2 147.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O3 2.201(5) .
Yb1 O10 2.211(5) .
Yb1 O9 2.280(4) .
Yb1 O2 2.385(5) .
Yb1 O1 2.427(5) .
Yb1 N1 2.467(6) .
Yb1 N2 2.501(5) .
Yb1 N3 2.521(6) .
Yb1 C16 2.768(6) .
Yb2 O7 2.218(5) .
Yb2 O12 2.234(5) .
Yb2 O11 2.256(4) 2_576
Yb2 O6 2.388(5) .
Yb2 O5 2.406(5) .
Yb2 N6 2.460(6) .
Yb2 N5 2.483(5) .
Yb2 N4 2.516(6) .
Yb2 C37 2.746(6) .
S2 C38 1.707(7) .
S2 C41 1.718(7) .
S1 C17 1.718(7) .
S1 C20 1.731(7) 1_455
S3 C47 1.720(6) .
S3 C44 1.724(6) .
O2 C16 1.272(8) .
O1 C16 1.256(8) .
O5 C37 1.261(8) .
O6 C37 1.255(8) .
O12 C48 1.259(8) .
O10 C43 1.266(7) .
N3 C15 1.335(10) .
N3 C11 1.348(9) .
C18 C17 1.351(10) .
C18 C19 1.403(10) .
C18 H18 0.9300 .
N2 C10 1.338(9) .
N2 C6 1.366(9) .
O9 C43 1.242(7) 2_677
O4 C21 1.225(9) .
N6 C32 1.346(9) .
N6 C36 1.349(9) .
O11 C48 1.244(7) .
O11 Yb2 2.256(4) 2_576
C48 C47 1.504(9) .
N4 C22 1.337(9) .
N4 C26 1.357(9) .
O3 C21 1.271(8) .
C3 C2 1.363(12) .
C3 C4 1.374(12) .
C3 H3 0.9300 .
C37 C38 1.485(9) .
N1 C5 1.341(9) .
N1 C1 1.352(10) .
C39 C38 1.381(9) .
C39 C40 1.418(10) .
C39 H39 0.9300 .
C34 C33 1.378(12) .
C34 C35 1.380(13) .
C34 H34 0.9300 .
C20 C19 1.372(10) 1_655
C20 C21 1.484(9) .
C20 S1 1.731(7) 1_655
C43 O9 1.242(7) 2_677
C43 C44 1.489(8) .
C24 C23 1.359(13) .
C24 C25 1.388(13) .
C24 H24 0.9300 .
C8 C9 1.349(12) .
C8 C7 1.409(12) .
C8 H8 0.9300 .
C47 C46 1.362(9) .
C44 C45 1.366(9) .
C6 C7 1.387(10) .
C6 C5 1.475(10) .
C10 C9 1.392(10) .
C10 C11 1.487(10) .
C9 H9 0.9300 .
C46 C45 1.403(10) .
C46 H46 0.9300 .
C26 C25 1.381(10) .
C26 C27 1.476(10) .
C22 C23 1.380(11) .
C22 H22 0.9300 .
C5 C4 1.399(10) .
C16 C17 1.482(9) .
C35 C36 1.377(11) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C32 C33 1.385(10) .
C32 C31 1.473(10) .
C11 C12 1.387(10) .
C12 C13 1.374(12) .
C12 H12 0.9300 .
C1 C2 1.377(12) .
C1 H1 0.9300 .
C45 H45 0.9300 .
C25 H25 0.9300 .
C13 C14 1.359(13) .
C13 H13 0.9300 .
C33 H33 0.9300 .
C15 C14 1.380(11) .
C15 H15 0.9300 .
C4 H4 0.9300 .
C23 H23 0.9300 .
C2 H2 0.9300 .
C19 C20 1.373(10) 1_455
C19 H19 0.9300 .
C14 H14 0.9300 .
C7 H7 0.9300 .
C31 N5 1.370(9) .
C31 C30 1.384(10) .
C27 N5 1.328(9) .
C27 C28 1.392(9) .
C28 C29 1.335(12) .
C28 H28 0.9300 .
C29 C30 1.413(13) .
C29 H29 0.9300 .
C30 H30 0.9300 .
O8 C42 1.227(9) .
C42 O7 1.277(8) .
C42 C41 1.490(9) 1_455
C41 C40 1.358(10) .
C41 C42 1.490(9) 1_655
C40 H40 0.9300 .
