#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:02:58 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207807.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_7207807
loop_
_publ_author_name
'Feng, Weixu'
'Zhang, Yao'
'Lü, Xingqiang'
'Hui, Yani'
'Shi, Guoxiang'
'Zou, Dan'
'Song, Jirong'
'Fan, Daidi'
'Wong, Wai-Kwok'
'Jones, Richard A.'
_publ_section_title
;
 Near-infrared (NIR) luminescent homoleptic lanthanide Salen complexes
 Ln4(Salen)4 (Ln = Nd, Yb or Er)
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3456
_journal_paper_doi               10.1039/c2ce06566e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C88 H106 N12 O33 Yb4'
_chemical_formula_weight         2552.01
_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                111.254(2)
_cell_angle_beta                 104.137(2)
_cell_angle_gamma                107.6990(10)
_cell_formula_units_Z            1
_cell_length_a                   14.4240(12)
_cell_length_b                   14.4630(11)
_cell_length_c                   14.633(2)
_cell_measurement_reflns_used    8624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.87
_cell_volume                     2485.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12429
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    3.814
_exptl_absorpt_correction_T_max  0.4875
_exptl_absorpt_correction_T_min  0.3658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8624
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0390
_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)+(0.0463P)²+3.4830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                6764
_reflns_number_total             8624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06566e.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207807
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
Yb1 Yb 0.43269(2) 0.96750(2) 0.35973(2) 0.02847(10) Uani 1 1 d .
Yb2 Yb 0.58252(2) 0.83023(2) 0.39910(2) 0.03287(10) Uani 1 1 d .
N1 N 0.3498(5) 0.9168(5) 0.1702(5) 0.0405(14) Uani 1 1 d .
N2 N 0.2454(4) 0.8565(5) 0.2795(5) 0.0370(13) Uani 1 1 d .
N3 N 0.8103(5) 0.7420(5) 0.6419(5) 0.0474(16) Uani 1 1 d .
N4 N 0.7907(5) 0.6442(5) 0.4296(5) 0.0423(15) Uani 1 1 d .
H4B H 0.7666 0.6930 0.4395 0.051 Uiso 1 1 calc R
N5 N 0.8307(5) 1.0270(6) 0.5186(5) 0.0485(16) Uani 1 1 d .
N6 N 0.1820(11) 0.6596(10) 0.8102(9) 0.117(4) Uani 1 1 d D
O1 O 0.6915(4) 0.8572(4) 0.2776(4) 0.0481(13) Uani 1 1 d .
O2 O 0.5270(4) 0.8919(4) 0.2794(3) 0.0362(11) Uani 1 1 d .
O3 O 0.4119(3) 0.8057(3) 0.3654(4) 0.0320(10) Uani 1 1 d .
O4 O 0.4583(4) 0.6636(4) 0.4125(4) 0.0407(12) Uani 1 1 d .
O5 O 0.4549(4) 0.8713(4) 0.6494(4) 0.0395(12) Uani 1 1 d .
O6 O 0.6059(4) 0.8837(4) 0.5813(4) 0.0314(10) Uani 1 1 d .
O7 O 0.6454(4) 0.7044(4) 0.3649(4) 0.0388(11) Uani 1 1 d .
O8 O 0.4726(4) 0.6636(4) 0.2133(4) 0.0440(12) Uani 1 1 d .
O9 O 0.5889(3) 1.0040(3) 0.4841(3) 0.0311(10) Uani 1 1 d .
H9B H 0.6509 1.0636 0.4923 0.037 Uiso 1 1 calc R
O11 O 0.7650(4) 0.9340(4) 0.4992(4) 0.0418(12) Uani 1 1 d .
O12 O 0.7963(5) 1.0860(5) 0.4899(5) 0.0612(16) Uani 1 1 d .
O13 O 0.9253(5) 1.0558(6) 0.5630(6) 0.086(2) Uani 1 1 d .
O14 O 0.1212(10) 0.5687(11) 0.7475(12) 0.205(7) Uani 1 1 d D
O15 O 0.2592(9) 0.7058(11) 0.8015(11) 0.165(5) Uani 1 1 d D
O16 O 0.1604(13) 0.7000(13) 0.8803(11) 0.285(11) Uani 1 1 d D
C1 C 0.7880(7) 0.8447(8) 0.2824(8) 0.069(3) Uani 1 1 d .
H1A H 0.8106 0.8615 0.2316 0.104 Uiso 1 1 calc R
H1B H 0.7752 0.7701 0.2659 0.104 Uiso 1 1 calc R
H1C H 0.8425 0.8940 0.3531 0.104 Uiso 1 1 calc R
C2 C 0.6433(6) 0.8727(6) 0.1943(6) 0.0377(16) Uani 1 1 d .
C3 C 0.6775(7) 0.8746(6) 0.1149(7) 0.055(2) Uani 1 1 d .
H3A H 0.7407 0.8699 0.1169 0.066 Uiso 1 1 calc R
C4 C 0.6168(7) 0.8838(7) 0.0312(6) 0.054(2) Uani 1 1 d .
H4A H 0.6399 0.8851 -0.0225 0.064 Uiso 1 1 calc R
C5 C 0.5239(7) 0.8909(6) 0.0275(6) 0.051(2) Uani 1 1 d .
H5A H 0.4826 0.8935 -0.0304 0.062 Uiso 1 1 calc R
C6 C 0.4899(6) 0.8944(6) 0.1115(6) 0.0401(17) Uani 1 1 d .
C7 C 0.5512(6) 0.8871(5) 0.1958(5) 0.0342(16) Uani 1 1 d .
C8 C 0.3880(6) 0.8941(6) 0.0985(6) 0.0443(18) Uani 1 1 d .
H8A H 0.3443 0.8752 0.0301 0.053 Uiso 1 1 calc R
C9 C 0.2345(6) 0.8902(7) 0.1288(6) 0.052(2) Uani 1 1 d .
H9A H 0.1975 0.8116 0.0770 0.062 Uiso 1 1 calc R
C10 C 0.2036(7) 0.9489(7) 0.0692(7) 0.059(2) Uani 1 1 d .
H10A H 0.2214 0.9295 0.0072 0.071 Uiso 1 1 calc R
H10B H 0.2439 1.0278 0.1151 0.071 Uiso 1 1 calc R
C11 C 0.0856(7) 0.9196(9) 0.0330(8) 0.077(3) Uani 1 1 d .
H11A H 0.0720 0.9691 0.0071 0.093 Uiso 1 1 calc R
H11B H 0.0466 0.8454 -0.0264 0.093 Uiso 1 1 calc R
C12 C 0.0453(8) 0.9256(9) 0.1165(8) 0.078(3) Uani 1 1 d .
H12A H -0.0315 0.8950 0.0841 0.094 Uiso 1 1 calc R
H12B H 0.0716 1.0025 0.1677 0.094 Uiso 1 1 calc R
C13 C 0.0763(6) 0.8645(7) 0.1768(7) 0.059(2) Uani 1 1 d .
H13A H 0.0549 0.8796 0.2365 0.070 Uiso 1 1 calc R
H13B H 0.0405 0.7857 0.1293 0.070 Uiso 1 1 calc R
C14 C 0.1958(6) 0.9032(7) 0.2174(7) 0.050(2) Uani 1 1 d .
H14A H 0.2272 0.9826 0.2653 0.060 Uiso 1 1 calc R
C15 C 0.1877(6) 0.7729(6) 0.2836(6) 0.0428(18) Uani 1 1 d .
H15A H 0.1145 0.7473 0.2521 0.051 Uiso 1 1 calc R
C16 C 0.2272(5) 0.7138(6) 0.3337(6) 0.0375(16) Uani 1 1 d .
C17 C 0.1510(7) 0.6291(7) 0.3374(7) 0.062(2) Uani 1 1 d .
H17A H 0.0812 0.6202 0.3169 0.074 Uiso 1 1 calc R
C18 C 0.1759(7) 0.5594(8) 0.3700(9) 0.073(3) Uani 1 1 d .
H18A H 0.1243 0.5053 0.3737 0.088 Uiso 1 1 calc R
C19 C 0.2801(7) 0.5704(7) 0.3981(7) 0.062(2) Uani 1 1 d .
H19A H 0.2982 0.5236 0.4208 0.074 Uiso 1 1 calc R
C20 C 0.3547(6) 0.6494(6) 0.3921(6) 0.0415(17) Uani 1 1 d .
C21 C 0.3317(6) 0.7269(5) 0.3642(5) 0.0348(16) Uani 1 1 d .
C22 C 0.4802(7) 0.5800(6) 0.4309(7) 0.057(2) Uani 1 1 d .
H22A H 0.4735 0.5840 0.4958 0.086 Uiso 1 1 calc R
H22B H 0.5510 0.5913 0.4372 0.086 Uiso 1 1 calc R
H22C H 0.4306 0.5088 0.3721 0.086 Uiso 1 1 calc R
C23 C 0.3531(6) 0.8428(7) 0.6583(7) 0.055(2) Uani 1 1 d .
H23A H 0.3299 0.7727 0.6573 0.083 Uiso 1 1 calc R
H23B H 0.3019 0.8388 0.5992 0.083 Uiso 1 1 calc R
H23C H 0.3602 0.8980 0.7241 0.083 Uiso 1 1 calc R
C24 C 0.5120(5) 0.8143(5) 0.6716(6) 0.0343(15) Uani 1 1 d .
C25 C 0.4948(6) 0.7557(6) 0.7266(6) 0.047(2) Uani 1 1 d .
H25A H 0.4389 0.7478 0.7486 0.057 Uiso 1 1 calc R
C26 C 0.5615(7) 0.7090(6) 0.7483(6) 0.049(2) Uani 1 1 d .
H26A H 0.5490 0.6675 0.7837 0.059 Uiso 1 1 calc R
C27 C 0.6459(7) 0.7220(6) 0.7192(6) 0.0467(19) Uani 1 1 d .
H27A H 0.6906 0.6908 0.7364 0.056 Uiso 1 1 calc R
C28 C 0.6658(6) 0.7820(6) 0.6636(6) 0.0379(16) Uani 1 1 d .
C29 C 0.5957(5) 0.8263(5) 0.6363(6) 0.0347(16) Uani 1 1 d .
C30 C 0.7570(6) 0.7966(6) 0.6344(6) 0.0418(18) Uani 1 1 d .
H30A H 0.7767 0.8472 0.6096 0.050 Uiso 1 1 calc R
C31 C 0.9049(6) 0.7694(6) 0.6160(6) 0.0464(19) Uani 1 1 d .
H31A H 0.9144 0.8311 0.6001 0.056 Uiso 1 1 calc R
C32 C 1.0044(7) 0.7999(8) 0.7088(7) 0.060(2) Uani 1 1 d .
H32A H 1.0193 0.8671 0.7699 0.073 Uiso 1 1 calc R
H32B H 0.9922 0.7419 0.7292 0.073 Uiso 1 1 calc R
C33 C 1.0984(6) 0.8160(8) 0.6791(8) 0.069(3) Uani 1 1 d .
H33A H 1.1153 0.8790 0.6660 0.083 Uiso 1 1 calc R
H33B H 1.1594 0.8314 0.7383 0.083 Uiso 1 1 calc R
C34 C 1.0775(7) 0.7169(9) 0.5820(8) 0.076(3) Uani 1 1 d .
H34A H 1.0676 0.6557 0.5975 0.092 Uiso 1 1 calc R
H34B H 1.1386 0.7314 0.5635 0.092 Uiso 1 1 calc R
C35 C 0.9807(6) 0.6857(8) 0.4883(7) 0.060(2) Uani 1 1 d .
H35A H 0.9668 0.6183 0.4279 0.072 Uiso 1 1 calc R
H35B H 0.9930 0.7434 0.4675 0.072 Uiso 1 1 calc R
C36 C 0.8853(6) 0.6691(6) 0.5184(6) 0.0445(19) Uani 1 1 d .
H36A H 0.8706 0.6067 0.5336 0.053 Uiso 1 1 calc R
C37 C 0.7407(6) 0.5559(7) 0.3384(7) 0.0467(19) Uani 1 1 d .
H37A H 0.7660 0.5025 0.3260 0.056 Uiso 1 1 calc R
C38 C 0.6479(6) 0.5355(6) 0.2549(6) 0.0399(17) Uani 1 1 d .
C39 C 0.6009(6) 0.4378(6) 0.1577(6) 0.0444(19) Uani 1 1 d .
H39A H 0.6317 0.3890 0.1463 0.053 Uiso 1 1 calc R
C40 C 0.5108(7) 0.4150(6) 0.0808(6) 0.051(2) Uani 1 1 d .
H40A H 0.4800 0.3502 0.0165 0.061 Uiso 1 1 calc R
C41 C 0.4628(6) 0.4872(6) 0.0959(6) 0.0444(18) Uani 1 1 d .
H41A H 0.3998 0.4698 0.0429 0.053 Uiso 1 1 calc R
C42 C 0.5104(6) 0.5844(6) 0.1903(6) 0.0370(16) Uani 1 1 d .
C43 C 0.6035(6) 0.6114(6) 0.2728(6) 0.0403(17) Uani 1 1 d .
C44 C 0.3734(6) 0.6385(7) 0.1362(6) 0.0474(19) Uani 1 1 d .
H44A H 0.3791 0.6251 0.0690 0.071 Uiso 1 1 calc R
H44B H 0.3558 0.6994 0.1606 0.071 Uiso 1 1 calc R
H44C H 0.3189 0.5740 0.1273 0.071 Uiso 1 1 calc R
O17 O 0.182(2) 0.344(2) 0.083(2) 0.204(11) Uiso 0.50 1 d P
O18 O 0.864(3) 0.605(3) 0.157(3) 0.226(13) Uiso 0.50 1 d P
O19 O 0.890(3) 0.543(3) 0.090(3) 0.242(14) Uiso 0.50 1 d P
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'
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
O2 Yb1 O9 133.74(15) . 2_676
O2 Yb1 O9 68.99(15) . .
O9 Yb1 O9 72.05(16) 2_676 .
O2 Yb1 O3 69.39(15) . .
O9 Yb1 O3 76.43(15) 2_676 .
O9 Yb1 O3 73.41(15) . .
O2 Yb1 O6 146.85(15) . 2_676
O9 Yb1 O6 70.35(14) 2_676 2_676
O9 Yb1 O6 109.31(16) . 2_676
O3 Yb1 O6 143.38(14) . 2_676
O2 Yb1 N2 115.16(18) . .
O9 Yb1 N2 83.61(17) 2_676 .
O9 Yb1 N2 143.72(17) . .
O3 Yb1 N2 75.01(17) . .
O6 Yb1 N2 86.23(17) 2_676 .
O2 Yb1 N1 74.36(17) . .
O9 Yb1 N1 146.97(18) 2_676 .
O9 Yb1 N1 140.84(17) . .
O3 Yb1 N1 106.24(17) . .
O6 Yb1 N1 93.88(17) 2_676 .
N2 Yb1 N1 66.08(19) . .
O2 Yb1 O5 81.44(15) . 2_676
O9 Yb1 O5 118.03(16) 2_676 2_676
O9 Yb1 O5 83.66(15) . 2_676
O3 Yb1 O5 147.73(15) . 2_676
O6 Yb1 O5 65.66(14) 2_676 2_676
N2 Yb1 O5 132.23(17) . 2_676
N1 Yb1 O5 77.66(18) . 2_676
O2 Yb1 C29 125.33(16) . 2_676
O9 Yb1 C29 93.43(15) 2_676 2_676
O9 Yb1 C29 115.30(17) . 2_676
O3 Yb1 C29 164.27(16) . 2_676
O6 Yb1 C29 23.33(15) 2_676 2_676
N2 Yb1 C29 92.13(18) . 2_676
N1 Yb1 C29 75.72(18) . 2_676
O5 Yb1 C29 47.90(16) 2_676 2_676
O2 Yb1 C14 118.50(19) . .
O9 Yb1 C14 97.20(18) 2_676 .
O9 Yb1 C14 168.43(17) . .
O3 Yb1 C14 100.33(18) . .
O6 Yb1 C14 69.71(19) 2_676 .
N2 Yb1 C14 26.56(19) . .
N1 Yb1 C14 49.8(2) . .
O5 Yb1 C14 105.69(18) 2_676 .
C29 Yb1 C14 68.6(2) 2_676 .
O2 Yb1 Yb2 42.21(11) . .
O9 Yb1 Yb2 91.72(10) 2_676 .
O9 Yb1 Yb2 42.39(10) . .
O3 Yb1 Yb2 41.14(11) . .
O6 Yb1 Yb2 151.34(12) 2_676 .
N2 Yb1 Yb2 114.63(13) . .
N1 Yb1 Yb2 112.13(13) . .
O5 Yb1 Yb2 107.11(11) 2_676 .
C29 Yb1 Yb2 153.16(13) 2_676 .
C14 Yb1 Yb2 136.63(15) . .
O2 Yb1 Yb1 101.86(11) . 2_676
O9 Yb1 Yb1 36.04(11) 2_676 2_676
O9 Yb1 Yb1 36.01(10) . 2_676
O3 Yb1 Yb1 71.24(11) . 2_676
O6 Yb1 Yb1 89.81(11) 2_676 2_676
N2 Yb1 Yb1 115.45(13) . 2_676
N1 Yb1 Yb1 176.12(13) . 2_676
O5 Yb1 Yb1 102.83(12) 2_676 2_676
C29 Yb1 Yb1 107.53(13) 2_676 2_676
C14 Yb1 Yb1 133.11(14) . 2_676
Yb2 Yb1 Yb1 64.007(9) . 2_676
O7 Yb2 O3 128.97(16) . .
O7 Yb2 O2 123.72(16) . .
O3 Yb2 O2 69.10(15) . .
O7 Yb2 O9 156.44(17) . .
O3 Yb2 O9 73.24(15) . .
O2 Yb2 O9 67.63(15) . .
O7 Yb2 O11 76.61(17) . .
O3 Yb2 O11 151.65(16) . .
O2 Yb2 O11 109.32(17) . .
O9 Yb2 O11 80.06(16) . .
O7 Yb2 O6 102.06(16) . .
O3 Yb2 O6 86.63(15) . .
O2 Yb2 O6 133.99(14) . .
O9 Yb2 O6 68.16(14) . .
O11 Yb2 O6 74.58(16) . .
O7 Yb2 O8 66.46(16) . .
O3 Yb2 O8 74.85(15) . .
O2 Yb2 O8 71.67(16) . .
O9 Yb2 O8 134.90(15) . .
O11 Yb2 O8 132.71(16) . .
O6 Yb2 O8 139.92(15) . .
O7 Yb2 O4 72.47(16) . .
O3 Yb2 O4 63.56(14) . .
O2 Yb2 O4 124.69(16) . .
O9 Yb2 O4 120.31(14) . .
O11 Yb2 O4 125.95(16) . .
O6 Yb2 O4 70.09(15) . .
O8 Yb2 O4 69.84(16) . .
O7 Yb2 O1 72.05(16) . .
O3 Yb2 O1 127.16(15) . .
O2 Yb2 O1 61.18(15) . .
O9 Yb2 O1 101.87(15) . .
O11 Yb2 O1 67.29(16) . .
O6 Yb2 O1 141.78(16) . .
O8 Yb2 O1 73.78(16) . .
O4 Yb2 O1 136.72(15) . .
O7 Yb2 C43 20.10(18) . .
O3 Yb2 C43 113.80(17) . .
O2 Yb2 C43 108.35(17) . .
O9 Yb2 C43 170.66(16) . .
O11 Yb2 C43 93.84(18) . .
O6 Yb2 C43 117.24(16) . .
O8 Yb2 C43 46.36(18) . .
O4 Yb2 C43 69.01(16) . .
O1 Yb2 C43 69.09(16) . .
O7 Yb2 Yb1 160.24(13) . .
O3 Yb2 Yb1 41.75(10) . .
O2 Yb2 Yb1 41.22(10) . .
O9 Yb2 Yb1 41.57(11) . .
O11 Yb2 Yb1 117.96(12) . .
O6 Yb2 Yb1 95.08(10) . .
O8 Yb2 Yb1 94.05(11) . .
O4 Yb2 Yb1 104.86(10) . .
O1 Yb2 Yb1 100.25(10) . .
C43 Yb2 Yb1 140.24(14) . .
O7 Yb2 Yb1 137.04(12) . 2_676
O3 Yb2 Yb1 69.64(11) . 2_676
O2 Yb2 Yb1 98.58(10) . 2_676
O9 Yb2 Yb1 34.50(10) . 2_676
O11 Yb2 Yb1 83.01(12) . 2_676
O6 Yb2 Yb1 35.44(10) . 2_676
O8 Yb2 Yb1 144.27(11) . 2_676
O4 Yb2 Yb1 90.58(11) . 2_676
O1 Yb2 Yb1 132.57(11) . 2_676
C43 Yb2 Yb1 152.31(13) . 2_676
Yb1 Yb2 Yb1 61.472(11) . 2_676
C8 N1 C9 115.3(6) . .
C8 N1 Yb1 128.2(5) . .
C9 N1 Yb1 115.7(4) . .
C15 N2 C14 120.3(6) . .
C15 N2 Yb1 132.1(5) . .
C14 N2 Yb1 107.6(4) . .
C30 N3 C31 116.5(6) . .
C37 N4 C36 126.0(6) . .
C37 N4 H4B 117.0 . .
C36 N4 H4B 117.0 . .
O13 N5 O12 121.9(7) . .
O13 N5 O11 119.3(7) . .
O12 N5 O11 118.8(6) . .
O16 N6 O14 115.1(18) . .
O16 N6 O15 122.8(16) . .
O14 N6 O15 122.1(16) . .
C2 O1 C1 116.4(6) . .
C2 O1 Yb2 115.9(4) . .
C1 O1 Yb2 127.3(5) . .
C7 O2 Yb1 134.3(4) . .
C7 O2 Yb2 129.0(4) . .
Yb1 O2 Yb2 96.57(15) . .
C21 O3 Yb2 129.0(4) . .
C21 O3 Yb1 133.4(4) . .
Yb2 O3 Yb1 97.11(15) . .
C20 O4 C22 114.5(6) . .
C20 O4 Yb2 116.0(4) . .
C22 O4 Yb2 129.3(4) . .
C24 O5 C23 116.9(5) . .
C24 O5 Yb1 110.8(3) . 2_676
C23 O5 Yb1 130.8(4) . 2_676
C29 O6 Yb1 114.3(4) . 2_676
C29 O6 Yb2 132.4(4) . .
Yb1 O6 Yb2 107.52(16) 2_676 .
C43 O7 Yb2 125.0(4) . .
C42 O8 C44 117.1(6) . .
C42 O8 Yb2 114.5(4) . .
C44 O8 Yb2 128.1(4) . .
Yb1 O9 Yb1 107.95(16) 2_676 .
Yb1 O9 Yb2 110.34(16) 2_676 .
Yb1 O9 Yb2 96.04(16) . .
Yb1 O9 H9B 113.7 2_676 .
Yb1 O9 H9B 113.7 . .
Yb2 O9 H9B 113.7 . .
N5 O11 Yb2 133.3(5) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 O1 125.9(7) . .
C3 C2 C7 120.5(7) . .
O1 C2 C7 113.6(6) . .
C2 C3 C4 119.7(8) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C5 C4 C3 120.6(7) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C4 C5 C6 120.5(7) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C7 C6 C5 118.8(7) . .
C7 C6 C8 123.5(6) . .
C5 C6 C8 117.3(7) . .
O2 C7 C6 123.3(6) . .
O2 C7 C2 117.1(6) . .
C6 C7 C2 119.6(6) . .
N1 C8 C6 127.9(7) . .
N1 C8 H8A 116.1 . .
C6 C8 H8A 116.1 . .
N1 C9 C10 115.5(7) . .
N1 C9 C14 109.9(6) . .
C10 C9 C14 112.6(7) . .
N1 C9 H9A 106.0 . .
C10 C9 H9A 106.0 . .
C14 C9 H9A 106.0 . .
C9 C10 C11 111.9(7) . .
C9 C10 H10A 109.2 . .
C11 C10 H10A 109.2 . .
C9 C10 H10B 109.2 . .
C11 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C12 C11 C10 114.3(8) . .
C12 C11 H11A 108.7 . .
C10 C11 H11A 108.7 . .
C12 C11 H11B 108.7 . .
C10 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
C11 C12 C13 114.3(8) . .
C11 C12 H12A 108.7 . .
C13 C12 H12A 108.7 . .
C11 C12 H12B 108.7 . .
C13 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C14 C13 C12 109.0(7) . .
C14 C13 H13A 109.9 . .
C12 C13 H13A 109.9 . .
C14 C13 H13B 109.9 . .
C12 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
N2 C14 C9 106.9(6) . .
N2 C14 C13 119.1(6) . .
C9 C14 C13 112.0(7) . .
N2 C14 Yb1 45.9(3) . .
C9 C14 Yb1 84.7(4) . .
C13 C14 Yb1 161.9(5) . .
N2 C14 H14A 106.0 . .
C9 C14 H14A 106.0 . .
C13 C14 H14A 106.0 . .
Yb1 C14 H14A 74.4 . .
N2 C15 C16 125.4(7) . .
N2 C15 H15A 117.3 . .
C16 C15 H15A 117.3 . .
C21 C16 C17 118.9(7) . .
C21 C16 C15 123.9(6) . .
C17 C16 C15 116.6(7) . .
C18 C17 C16 122.1(8) . .
C18 C17 H17A 118.9 . .
C16 C17 H17A 118.9 . .
C17 C18 C19 119.2(8) . .
C17 C18 H18A 120.4 . .
C19 C18 H18A 120.4 . .
C20 C19 C18 119.9(8) . .
C20 C19 H19A 120.1 . .
C18 C19 H19A 120.1 . .
C19 C20 O4 124.6(7) . .
C19 C20 C21 121.7(7) . .
O4 C20 C21 113.8(6) . .
O3 C21 C16 124.4(6) . .
O3 C21 C20 117.6(6) . .
C16 C21 C20 118.0(6) . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 H23A 109.5 . .
O5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 O5 125.2(6) . .
C25 C24 C29 121.5(6) . .
O5 C24 C29 113.3(5) . .
C26 C25 C24 118.9(6) . .
C26 C25 H25A 120.5 . .
C24 C25 H25A 120.5 . .
C27 C26 C25 121.5(7) . .
C27 C26 H26A 119.2 . .
C25 C26 H26A 119.2 . .
C26 C27 C28 120.8(7) . .
C26 C27 H27A 119.6 . .
C28 C27 H27A 119.6 . .
C27 C28 C29 118.5(6) . .
C27 C28 C30 120.2(6) . .
C29 C28 C30 121.2(6) . .
O6 C29 C28 123.7(6) . .
O6 C29 C24 117.7(6) . .
C28 C29 C24 118.6(6) . .
O6 C29 Yb1 42.4(3) . 2_676
C28 C29 Yb1 147.5(5) . 2_676
C24 C29 Yb1 82.2(4) . 2_676
N3 C30 C28 121.8(7) . .
N3 C30 H30A 119.1 . .
C28 C30 H30A 119.1 . .
N3 C31 C36 107.6(6) . .
N3 C31 C32 111.0(6) . .
C36 C31 C32 109.7(6) . .
N3 C31 H31A 109.5 . .
C36 C31 H31A 109.5 . .
C32 C31 H31A 109.5 . .
C33 C32 C31 111.3(7) . .
C33 C32 H32A 109.4 . .
C31 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
C31 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C34 C33 C32 111.5(8) . .
C34 C33 H33A 109.3 . .
C32 C33 H33A 109.3 . .
C34 C33 H33B 109.3 . .
C32 C33 H33B 109.3 . .
H33A C33 H33B 108.0 . .
C33 C34 C35 111.9(8) . .
C33 C34 H34A 109.2 . .
C35 C34 H34A 109.2 . .
C33 C34 H34B 109.2 . .
C35 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C34 C35 C36 109.8(7) . .
C34 C35 H35A 109.7 . .
C36 C35 H35A 109.7 . .
C34 C35 H35B 109.7 . .
C36 C35 H35B 109.7 . .
H35A C35 H35B 108.2 . .
N4 C36 C31 108.2(6) . .
N4 C36 C35 110.8(6) . .
C31 C36 C35 112.1(6) . .
N4 C36 H36A 108.6 . .
C31 C36 H36A 108.6 . .
C35 C36 H36A 108.6 . .
N4 C37 C38 123.6(7) . .
N4 C37 H37A 118.2 . .
C38 C37 H37A 118.2 . .
C39 C38 C43 121.0(7) . .
C39 C38 C37 119.1(7) . .
C43 C38 C37 119.9(7) . .
C40 C39 C38 119.7(7) . .
C40 C39 H39A 120.2 . .
C38 C39 H39A 120.2 . .
C39 C40 C41 121.3(7) . .
C39 C40 H40A 119.4 . .
C41 C40 H40A 119.4 . .
C42 C41 C40 119.1(8) . .
C42 C41 H41A 120.5 . .
C40 C41 H41A 120.5 . .
C41 C42 O8 124.5(7) . .
C41 C42 C43 121.7(7) . .
O8 C42 C43 113.8(6) . .
O7 C43 C42 120.2(6) . .
O7 C43 C38 122.5(7) . .
C42 C43 C38 117.2(7) . .
O7 C43 Yb2 34.9(3) . .
C42 C43 Yb2 85.3(4) . .
C38 C43 Yb2 157.4(6) . .
O8 C44 H44A 109.5 . .
O8 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O8 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O2 2.276(4) .
Yb1 O9 2.288(4) 2_676
Yb1 O9 2.290(4) .
Yb1 O3 2.302(4) .
Yb1 O6 2.303(4) 2_676
Yb1 N2 2.388(6) .
Yb1 N1 2.456(6) .
Yb1 O5 2.473(4) 2_676
Yb1 C29 3.114(6) 2_676
Yb1 C14 3.172(8) .
Yb1 Yb2 3.4313(4) .
Yb1 Yb1 3.7020(8) 2_676
Yb2 O7 2.224(4) .
Yb2 O3 2.275(4) .
Yb2 O2 2.320(4) .
Yb2 O9 2.326(4) .
Yb2 O11 2.334(5) .
Yb2 O6 2.392(4) .
Yb2 O8 2.556(5) .
Yb2 O4 2.636(5) .
Yb2 O1 2.698(5) .
Yb2 C43 3.185(7) .
Yb2 Yb1 3.7874(5) 2_676
N1 C8 1.285(9) .
N1 C9 1.494(9) .
N2 C15 1.274(9) .
N2 C14 1.488(9) .
N3 C30 1.271(9) .
N3 C31 1.483(9) .
N4 C37 1.290(9) .
N4 C36 1.476(9) .
N4 H4B 0.8600 .
N5 O13 1.218(8) .
N5 O12 1.251(8) .
N5 O11 1.267(8) .
N6 O16 1.150(15) .
N6 O14 1.171(14) .
N6 O15 1.175(15) .
O1 C2 1.378(8) .
O1 C1 1.446(9) .
O2 C7 1.337(7) .
O3 C21 1.345(8) .
O4 C20 1.383(8) .
O4 C22 1.436(8) .
O5 C24 1.392(8) .
O5 C23 1.451(8) .
O5 Yb1 2.473(4) 2_676
O6 C29 1.353(7) .
O6 Yb1 2.303(4) 2_676
O7 C43 1.336(8) .
O8 C42 1.383(8) .
O8 C44 1.431(8) .
O9 Yb1 2.288(4) 2_676
O9 H9B 0.9800 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.375(9) .
C2 C7 1.411(9) .
C3 C4 1.395(12) .
C3 H3A 0.9300 .
C4 C5 1.364(11) .
C4 H4A 0.9300 .
C5 C6 1.421(9) .
C5 H5A 0.9300 .
C6 C7 1.390(10) .
C6 C8 1.433(10) .
C8 H8A 0.9300 .
C9 C10 1.501(10) .
C9 C14 1.507(10) .
C9 H9A 0.9800 .
C10 C11 1.521(11) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.462(12) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.541(11) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.520(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9800 .
C15 C16 1.463(10) .
C15 H15A 0.9300 .
C16 C21 1.395(10) .
C16 C17 1.403(10) .
C17 C18 1.363(12) .
C17 H17A 0.9300 .
C18 C19 1.400(12) .
C18 H18A 0.9300 .
C19 C20 1.358(10) .
C19 H19A 0.9300 .
C20 C21 1.423(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.375(9) .
C24 C29 1.413(9) .
C25 C26 1.372(10) .
C25 H25A 0.9300 .
C26 C27 1.368(10) .
C26 H26A 0.9300 .
C27 C28 1.403(9) .
C27 H27A 0.9300 .
C28 C29 1.405(9) .
C28 C30 1.459(9) .
C29 Yb1 3.114(6) 2_676
C30 H30A 0.9300 .
C31 C36 1.508(10) .
C31 C32 1.526(11) .
C31 H31A 0.9800 .
C32 C33 1.501(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.488(12) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.506(12) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.521(10) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9800 .
C37 C38 1.439(11) .
C37 H37A 0.9300 .
C38 C39 1.403(10) .
C38 C43 1.408(9) .
C39 C40 1.349(11) .
C39 H39A 0.9300 .
C40 C41 1.402(10) .
C40 H40A 0.9300 .
C41 C42 1.378(10) .
C41 H41A 0.9300 .
C42 C43 1.402(10) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
O18 O19 1.29(4) .
