#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:25:44 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179919 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/14/7021453.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_7021453
loop_
_publ_author_name
'Zou, Xiaoyan'
'Li, Mingjie'
'Yan, Pengfei'
'Zhang, Juwen'
'Hou, Guangfeng'
'Li, Guangming'
_publ_section_title
;
 Systematic study on the structures of salen type lanthanide complexes
 tuned by lanthanide contraction and corresponding luminescence.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9482
_journal_page_last               9489
_journal_paper_doi               10.1039/c3dt50534k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C68 H72 Yb2 N14 O26, 2(C H2 Cl2), 2(C H4 O)'
_chemical_formula_sum            'C72 H84 Cl4 N14 O28 Yb2'
_chemical_formula_weight         2081.41
_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                92.00(3)
_cell_angle_beta                 106.70(3)
_cell_angle_gamma                92.49(3)
_cell_formula_units_Z            1
_cell_length_a                   10.963(2)
_cell_length_b                   10.998(2)
_cell_length_c                   18.653(4)
_cell_measurement_reflns_used    18009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.01
_cell_volume                     2149.5(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0377
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21274
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.372
_exptl_absorpt_correction_T_max  0.6523
_exptl_absorpt_correction_T_min  0.5575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9774
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0988P)²+1.5765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                8142
_reflns_number_total             9774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50534k.txt
_cod_data_source_block           yb
_cod_original_cell_volume        2149.4(7)
_cod_database_code               7021453
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
C1 C 0.2020(5) 0.6974(5) 0.2184(3) 0.0335(11) Uani 1 1 d .
C2 C 0.1912(6) 0.8010(6) 0.1746(4) 0.0459(14) Uani 1 1 d .
H2 H 0.2606 0.8293 0.1595 0.055 Uiso 1 1 calc R
C3 C 0.0798(7) 0.8602(6) 0.1540(4) 0.0538(16) Uani 1 1 d .
H3 H 0.0754 0.9288 0.1258 0.065 Uiso 1 1 calc R
C4 C -0.0267(7) 0.8198(7) 0.1746(4) 0.0560(18) Uani 1 1 d .
H4 H -0.1017 0.8607 0.1596 0.067 Uiso 1 1 calc R
C5 C -0.0212(6) 0.7203(7) 0.2166(4) 0.0481(15) Uani 1 1 d .
H5 H -0.0927 0.6931 0.2301 0.058 Uiso 1 1 calc R
C6 C 0.0934(5) 0.6579(5) 0.2400(3) 0.0339(11) Uani 1 1 d .
C7 C 0.0954(5) 0.5592(5) 0.2864(3) 0.0372(12) Uani 1 1 d .
H7 H 0.0202 0.5385 0.2978 0.045 Uiso 1 1 calc R
C8 C 0.1946(6) 0.4012(5) 0.3688(3) 0.0378(12) Uani 1 1 d .
H8A H 0.2180 0.3248 0.3504 0.045 Uiso 1 1 calc R
H8B H 0.1102 0.3887 0.3751 0.045 Uiso 1 1 calc R
C9 C 0.2905(6) 0.4405(5) 0.4445(3) 0.0375(12) Uani 1 1 d .
H9A H 0.2983 0.3740 0.4781 0.045 Uiso 1 1 calc R
H9B H 0.3735 0.4585 0.4374 0.045 Uiso 1 1 calc R
C10 C 0.2495(6) 0.5520(6) 0.4797(3) 0.0410(13) Uani 1 1 d .
H10A H 0.2343 0.6164 0.4445 0.049 Uiso 1 1 calc R
H10B H 0.1705 0.5320 0.4914 0.049 Uiso 1 1 calc R
C11 C 0.3922(6) 0.7054(5) 0.5649(3) 0.0364(11) Uani 1 1 d .
H11 H 0.3606 0.7635 0.5303 0.044 Uiso 1 1 calc R
C12 C 0.4874(6) 0.7452(5) 0.6336(3) 0.0357(11) Uani 1 1 d .
C13 C 0.5247(8) 0.8716(5) 0.6426(4) 0.0555(18) Uani 1 1 d .
H13 H 0.4892 0.9242 0.6052 0.067 Uiso 1 1 calc R
C14 C 0.6141(9) 0.9142(6) 0.7073(5) 0.070(2) Uani 1 1 d .
H14 H 0.6386 0.9968 0.7142 0.085 Uiso 1 1 calc R
C15 C 0.6676(8) 0.8366(6) 0.7618(4) 0.059(2) Uani 1 1 d .
H15 H 0.7288 0.8679 0.8048 0.071 Uiso 1 1 calc R
C16 C 0.6338(6) 0.7134(5) 0.7551(3) 0.0405(12) Uani 1 1 d .
H16 H 0.6718 0.6628 0.7932 0.049 Uiso 1 1 calc R
C17 C 0.5404(5) 0.6646(5) 0.6896(3) 0.0311(10) Uani 1 1 d .
C18 C 0.4249(6) 0.4938(7) 0.0909(3) 0.0466(14) Uani 1 1 d .
C19 C 0.3416(7) 0.5746(8) 0.0489(4) 0.0604(19) Uani 1 1 d .
H19 H 0.3329 0.6498 0.0708 0.072 Uiso 1 1 calc R
C20 C 0.2726(8) 0.5458(12) -0.0236(5) 0.087(3) Uani 1 1 d .
H20 H 0.2184 0.6013 -0.0509 0.105 Uiso 1 1 calc R
C21 C 0.2838(9) 0.4319(14) -0.0570(5) 0.099(4) Uani 1 1 d .
H21 H 0.2364 0.4125 -0.1064 0.119 Uiso 1 1 calc R
C22 C 0.3598(9) 0.3528(11) -0.0197(5) 0.081(3) Uani 1 1 d .
H22 H 0.3663 0.2784 -0.0432 0.097 Uiso 1 1 calc R
C23 C 0.4338(6) 0.3786(7) 0.0570(4) 0.0505(16) Uani 1 1 d .
C24 C 0.5160(8) 0.2921(8) 0.0948(5) 0.063(2) Uani 1 1 d .
H24 H 0.5144 0.2173 0.0695 0.076 Uiso 1 1 calc R
C25 C 0.6752(9) 0.2156(7) 0.2039(6) 0.067(2) Uani 1 1 d .
H25A H 0.6467 0.1358 0.1795 0.080 Uiso 1 1 calc R
H25B H 0.6651 0.2147 0.2539 0.080 Uiso 1 1 calc R
C26 C 0.8126(9) 0.2384(9) 0.2101(5) 0.071(2) Uani 1 1 d .
H26A H 0.8408 0.3192 0.2330 0.085 Uiso 1 1 calc R
H26B H 0.8236 0.2362 0.1603 0.085 Uiso 1 1 calc R
C27 C 0.8956(10) 0.1443(9) 0.2568(5) 0.079(3) Uani 1 1 d .
H27A H 0.8625 0.0630 0.2367 0.095 Uiso 1 1 calc R
H27B H 0.9818 0.1550 0.2530 0.095 Uiso 1 1 calc R
C28 C 0.8535(7) 0.0720(7) 0.3659(5) 0.062(2) Uani 1 1 d .
H28 H 0.8152 0.0029 0.3366 0.074 Uiso 1 1 calc R
C29 C 0.8577(7) 0.0766(7) 0.4430(5) 0.0590(19) Uani 1 1 d .
C30 C 0.8003(8) -0.0143(10) 0.4747(7) 0.082(3) Uani 1 1 d .
H30 H 0.7584 -0.0817 0.4448 0.098 Uiso 1 1 calc R
C31 C 0.8043(11) -0.0065(14) 0.5496(8) 0.103(4) Uani 1 1 d .
H31 H 0.7638 -0.0665 0.5699 0.123 Uiso 1 1 calc R
C32 C 0.8699(10) 0.0922(12) 0.5933(6) 0.087(3) Uani 1 1 d .
H32 H 0.8730 0.0976 0.6436 0.105 Uiso 1 1 calc R
C33 C 0.9280(11) 0.1789(10) 0.5670(6) 0.080(3) Uani 1 1 d .
H33 H 0.9738 0.2417 0.5996 0.096 Uiso 1 1 calc R
C34 C 0.9234(9) 0.1796(8) 0.4926(5) 0.070(2) Uani 1 1 d .
C35 C 0.0516(15) 0.3175(7) 0.0322(6) 0.105(4) Uani 1 1 d D
H35A H -0.0201 0.3361 -0.0096 0.126 Uiso 1 1 calc R
H35B H 0.1276 0.3221 0.0154 0.126 Uiso 1 1 calc R
Cl1 Cl 0.0686(3) 0.4257(3) 0.10417(17) 0.0996(9) Uani 1 1 d D
Cl2 Cl 0.0279(6) 0.1727(3) 0.0568(3) 0.168(2) Uani 1 1 d D
N1 N 0.1926(4) 0.4941(4) 0.3148(3) 0.0353(10) Uani 1 1 d D
H111 H 0.249(5) 0.504(7) 0.289(4) 0.053 Uiso 1 1 d D
N2 N 0.3487(5) 0.5947(4) 0.5487(2) 0.0350(10) Uani 1 1 d D
H121 H 0.399(6) 0.544(5) 0.579(3) 0.052 Uiso 1 1 d D
N3 N 0.5937(6) 0.3071(5) 0.1616(4) 0.0555(15) Uani 1 1 d D
H131 H 0.586(9) 0.384(3) 0.176(6) 0.083 Uiso 1 1 d D
N4 N 0.8986(7) 0.1556(6) 0.3352(4) 0.0681(18) Uani 1 1 d .
N5 N 0.4958(6) 0.7874(5) 0.3957(3) 0.0451(12) Uani 1 1 d .
N6 N 0.6102(6) 0.8348(5) 0.1866(3) 0.0450(12) Uani 1 1 d .
N7 N 0.7864(4) 0.5548(5) 0.3435(3) 0.0384(10) Uani 1 1 d .
O1 O 0.3067(4) 0.6400(4) 0.2381(2) 0.0395(9) Uani 1 1 d .
O2 O 0.5079(4) 0.5484(3) 0.6809(2) 0.0393(9) Uani 1 1 d .
O3 O 0.4957(4) 0.5218(4) 0.1600(2) 0.0435(10) Uani 1 1 d .
O4 O 0.9748(9) 0.2692(5) 0.4670(4) 0.096(2) Uani 1 1 d .
H4A H 0.9547 0.2617 0.4211 0.144 Uiso 1 1 calc R
O5 O 0.4777(4) 0.6738(4) 0.3953(2) 0.0419(9) Uani 1 1 d .
O6 O 0.4843(9) 0.8548(5) 0.4464(4) 0.091(2) Uani 1 1 d .
O7 O 0.5288(5) 0.8293(4) 0.3419(3) 0.0499(11) Uani 1 1 d .
O8 O 0.4930(4) 0.8055(5) 0.1757(3) 0.0524(11) Uani 1 1 d .
O9 O 0.6454(6) 0.9124(5) 0.1502(4) 0.0699(16) Uani 1 1 d .
O10 O 0.6876(4) 0.7789(5) 0.2353(3) 0.0544(12) Uani 1 1 d .
O11 O 0.7273(4) 0.6241(4) 0.3760(2) 0.0396(9) Uani 1 1 d .
O12 O 0.8896(4) 0.5163(6) 0.3765(3) 0.0635(14) Uani 1 1 d .
O13 O 0.7332(4) 0.5271(4) 0.2749(3) 0.0488(11) Uani 1 1 d .
O14 O 0.411(3) 1.012(3) 0.0633(16) 0.382(16) Uiso 1 1 d D
H14A H 0.4578 0.9567 0.0801 0.572 Uiso 1 1 d R
C36 C 0.3008(18) 0.9524(16) 0.0075(10) 0.143(6) Uiso 1 1 d D
H36A H 0.2266 0.9583 0.0247 0.215 Uiso 1 1 calc R
H36B H 0.3158 0.8681 0.0002 0.215 Uiso 1 1 calc R
H36C H 0.2874 0.9918 -0.0390 0.215 Uiso 1 1 calc R
Yb1 Yb 0.52568(2) 0.63605(2) 0.269269(14) 0.03612(10) 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'
Yb Yb -0.3850 5.5486 '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'
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
O1 C1 C2 121.7(5) . .
O1 C1 C6 120.9(5) . .
C2 C1 C6 117.4(5) . .
C3 C2 C1 121.0(6) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 121.3(7) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 120.0(6) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.2(6) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C7 C6 C1 122.1(5) . .
C7 C6 C5 117.7(5) . .
C1 C6 C5 120.2(6) . .
N1 C7 C6 126.1(5) . .
N1 C7 H7 116.9 . .
C6 C7 H7 116.9 . .
N1 C8 C9 110.2(4) . .
N1 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
N1 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
C10 C9 C8 111.5(5) . .
C10 C9 H9A 109.3 . .
C8 C9 H9A 109.3 . .
C10 C9 H9B 109.3 . .
C8 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
N2 C10 C9 110.4(5) . .
N2 C10 H10A 109.6 . .
C9 C10 H10A 109.6 . .
N2 C10 H10B 109.6 . .
C9 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
N2 C11 C12 123.9(5) . .
N2 C11 H11 118.1 . .
C12 C11 H11 118.1 . .
C17 C12 C13 121.2(5) . .
C17 C12 C11 122.3(5) . .
C13 C12 C11 116.5(5) . .
C14 C13 C12 118.7(6) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C15 C14 C13 120.7(6) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 122.3(6) . .
C14 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C15 C16 C17 119.4(6) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
O2 C17 C12 121.3(5) . .
O2 C17 C16 121.0(5) . .
C12 C17 C16 117.7(5) . .
O3 C18 C19 122.3(7) . .
O3 C18 C23 119.5(6) . .
C19 C18 C23 118.2(6) . .
C20 C19 C18 121.4(9) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C19 C20 C21 119.9(10) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C22 C21 C20 120.9(8) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C23 121.4(10) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C24 C23 C18 122.1(6) . .
C24 C23 C22 119.6(8) . .
C18 C23 C22 118.2(8) . .
N3 C24 C23 125.8(7) . .
N3 C24 H24 117.1 . .
C23 C24 H24 117.1 . .
N3 C25 C26 113.4(7) . .
N3 C25 H25A 108.9 . .
C26 C25 H25A 108.9 . .
N3 C25 H25B 108.9 . .
C26 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
C25 C26 C27 112.1(9) . .
C25 C26 H26A 109.2 . .
C27 C26 H26A 109.2 . .
C25 C26 H26B 109.2 . .
C27 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
N4 C27 C26 111.9(7) . .
N4 C27 H27A 109.2 . .
C26 C27 H27A 109.2 . .
N4 C27 H27B 109.2 . .
C26 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
N4 C28 C29 123.9(8) . .
N4 C28 H28 118.0 . .
C29 C28 H28 118.0 . .
C30 C29 C28 122.8(8) . .
C30 C29 C34 116.9(9) . .
C28 C29 C34 120.3(8) . .
C31 C30 C29 121.5(10) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C32 C31 C30 118.3(11) . .
C32 C31 H31 120.9 . .
C30 C31 H31 120.9 . .
C33 C32 C31 122.9(11) . .
C33 C32 H32 118.6 . .
C31 C32 H32 118.6 . .
C32 C33 C34 121.9(11) . .
C32 C33 H33 119.1 . .
C34 C33 H33 119.1 . .
O4 C34 C33 121.0(9) . .
O4 C34 C29 120.6(9) . .
C33 C34 C29 118.5(10) . .
Cl2 C35 Cl1 113.4(6) . .
Cl2 C35 H35A 108.9 . .
Cl1 C35 H35A 108.9 . .
Cl2 C35 H35B 108.9 . .
Cl1 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
C7 N1 C8 124.3(5) . .
C7 N1 H111 109(5) . .
C8 N1 H111 126(5) . .
C11 N2 C10 125.0(5) . .
C11 N2 H121 111(5) . .
C10 N2 H121 122(5) . .
C24 N3 C25 126.7(7) . .
C24 N3 H131 105(7) . .
C25 N3 H131 129(7) . .
C28 N4 C27 121.6(8) . .
O6 N5 O7 120.8(5) . .
O6 N5 O5 122.1(6) . .
O7 N5 O5 117.0(5) . .
O6 N5 Yb1 177.0(5) . .
O7 N5 Yb1 56.2(3) . .
O5 N5 Yb1 60.9(3) . .
O9 N6 O10 122.0(6) . .
O9 N6 O8 121.4(6) . .
O10 N6 O8 116.5(5) . .
O9 N6 Yb1 177.0(5) . .
O10 N6 Yb1 57.9(3) . .
O8 N6 Yb1 58.7(3) . .
O12 N7 O13 121.4(5) . .
O12 N7 O11 122.1(5) . .
O13 N7 O11 116.5(5) . .
O12 N7 Yb1 175.8(4) . .
O13 N7 Yb1 59.9(3) . .
O11 N7 Yb1 56.8(3) . .
C1 O1 Yb1 151.6(4) . .
C17 O2 Yb1 150.5(4) . 2_666
C18 O3 Yb1 148.4(4) . .
C34 O4 H4A 109.5 . .
N5 O5 Yb1 93.9(3) . .
N5 O7 Yb1 98.9(3) . .
N6 O8 Yb1 96.3(3) . .
N6 O10 Yb1 97.5(3) . .
N7 O11 Yb1 98.4(3) . .
N7 O13 Yb1 95.1(3) . .
C36 O14 H14A 105.6 . .
O14 C36 H36A 109.5 . .
O14 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O14 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O3 Yb1 O1 86.70(16) . .
O3 Yb1 O2 84.64(15) . 2_666
O1 Yb1 O2 83.75(15) . 2_666
O3 Yb1 O7 153.14(16) . .
O1 Yb1 O7 85.71(17) . .
O2 Yb1 O7 119.99(15) 2_666 .
O3 Yb1 O11 120.56(15) . .
O1 Yb1 O11 144.66(15) . .
O2 Yb1 O11 77.57(14) 2_666 .
O7 Yb1 O11 78.28(16) . .
O3 Yb1 O10 90.81(18) . .
O1 Yb1 O10 129.97(15) . .
O2 Yb1 O10 145.73(16) 2_666 .
O7 Yb1 O10 74.72(17) . .
O11 Yb1 O10 75.70(15) . .
O3 Yb1 O8 79.96(17) . .
O1 Yb1 O8 80.99(15) . .
O2 Yb1 O8 158.85(15) 2_666 .
O7 Yb1 O8 73.42(17) . .
O11 Yb1 O8 122.88(14) . .
O10 Yb1 O8 49.53(15) . .
O3 Yb1 O5 150.16(15) . .
O1 Yb1 O5 75.38(15) . .
O2 Yb1 O5 70.05(14) 2_666 .
O7 Yb1 O5 50.14(14) . .
O11 Yb1 O5 70.14(14) . .
O10 Yb1 O5 119.00(16) . .
O8 Yb1 O5 119.42(16) . .
O3 Yb1 O13 71.22(15) . .
O1 Yb1 O13 151.94(15) . .
O2 Yb1 O13 77.30(16) 2_666 .
O7 Yb1 O13 121.69(16) . .
O11 Yb1 O13 49.70(14) . .
O10 Yb1 O13 69.13(16) . .
O8 Yb1 O13 110.79(16) . .
O5 Yb1 O13 116.08(15) . .
O3 Yb1 N5 165.85(16) . .
O1 Yb1 N5 79.23(16) . .
O2 Yb1 N5 95.19(15) 2_666 .
O7 Yb1 N5 24.94(15) . .
O11 Yb1 N5 72.98(15) . .
O10 Yb1 N5 97.08(17) . .
O8 Yb1 N5 96.25(17) . .
O5 Yb1 N5 25.21(14) . .
O13 Yb1 N5 122.60(16) . .
O3 Yb1 N6 84.46(16) . .
O1 Yb1 N6 105.79(16) . .
O2 Yb1 N6 165.04(16) 2_666 .
O7 Yb1 N6 72.95(15) . .
O11 Yb1 N6 99.34(15) . .
O10 Yb1 N6 24.57(15) . .
O8 Yb1 N6 24.97(15) . .
O5 Yb1 N6 123.05(14) . .
O13 Yb1 N6 89.50(16) . .
N5 Yb1 N6 97.89(15) . .
O3 Yb1 N7 95.84(15) . .
O1 Yb1 N7 158.20(14) . .
O2 Yb1 N7 74.97(15) 2_666 .
O7 Yb1 N7 100.70(17) . .
O11 Yb1 N7 24.80(14) . .
O10 Yb1 N7 71.74(14) . .
O8 Yb1 N7 120.79(14) . .
O5 Yb1 N7 92.65(15) . .
O13 Yb1 N7 24.96(14) . .
N5 Yb1 N7 97.77(16) . .
N6 Yb1 N7 96.00(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.299(7) .
C1 C2 1.414(8) .
C1 C6 1.418(8) .
C2 C3 1.371(9) .
C2 H2 0.9300 .
C3 C4 1.390(11) .
C3 H3 0.9300 .
C4 C5 1.362(11) .
C4 H4 0.9300 .
C5 C6 1.422(8) .
C5 H5 0.9300 .
C6 C7 1.409(8) .
C7 N1 1.302(8) .
C7 H7 0.9300 .
C8 N1 1.457(7) .
C8 C9 1.533(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.516(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.472(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N2 1.282(8) .
C11 C12 1.441(8) .
C11 H11 0.9300 .
C12 C17 1.405(7) .
C12 C13 1.422(8) .
C13 C14 1.370(11) .
C13 H13 0.9300 .
C14 C15 1.366(11) .
C14 H14 0.9300 .
C15 C16 1.381(8) .
C15 H15 0.9300 .
C16 C17 1.420(8) .
C16 H16 0.9300 .
C17 O2 1.303(6) .
C18 O3 1.318(7) .
C18 C19 1.395(11) .
C18 C23 1.416(10) .
C19 C20 1.365(11) .
C19 H19 0.9300 .
C20 C21 1.405(18) .
C20 H20 0.9300 .
C21 C22 1.307(17) .
C21 H21 0.9300 .
C22 C23 1.439(9) .
C22 H22 0.9300 .
C23 C24 1.404(12) .
C24 N3 1.291(11) .
C24 H24 0.9300 .
C25 N3 1.470(10) .
C25 C26 1.487(13) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.533(12) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 N4 1.455(12) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 N4 1.256(12) .
C28 C29 1.423(12) .
C28 H28 0.9300 .
C29 C30 1.395(14) .
C29 C34 1.460(11) .
C30 C31 1.385(17) .
C30 H30 0.9300 .
C31 C32 1.376(17) .
C31 H31 0.9300 .
C32 C33 1.310(16) .
C32 H32 0.9300 .
C33 C34 1.374(14) .
C33 H33 0.9300 .
C34 O4 1.288(12) .
C35 Cl2 1.702(8) .
C35 Cl1 1.726(8) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
N1 H111 0.894(10) .
N2 H121 0.893(10) .
N3 H131 0.895(10) .
N5 O6 1.219(7) .
N5 O7 1.256(7) .
N5 O5 1.256(6) .
N5 Yb1 2.943(5) .
N6 O9 1.225(7) .
N6 O10 1.251(7) .
N6 O8 1.267(7) .
N6 Yb1 2.982(5) .
N7 O12 1.224(7) .
N7 O13 1.265(7) .
N7 O11 1.266(6) .
N7 Yb1 2.987(5) .
O1 Yb1 2.305(4) .
O2 Yb1 2.319(4) 2_666
O3 Yb1 2.289(4) .
O4 H4A 0.8200 .
O5 Yb1 2.577(4) .
O7 Yb1 2.474(4) .
O8 Yb1 2.564(5) .
O10 Yb1 2.548(5) .
O11 Yb1 2.526(4) .
O13 Yb1 2.594(4) .
O14 C36 1.459(10) .
O14 H14A 0.8200 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
Yb1 O2 2.319(4) 2_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A N4 0.82 1.88 2.609(10) 147.1 .
N3 H131 O13 0.895(10) 2.52(7) 3.182(8) 131(8) .
N3 H131 O3 0.895(10) 1.83(5) 2.634(7) 149(9) .
N2 H121 O11 0.893(10) 2.57(7) 3.032(7) 113(6) 2_666
N2 H121 O2 0.893(10) 1.94(5) 2.661(6) 137(6) .
N1 H111 O2 0.894(10) 2.66(6) 3.316(7) 131(6) 2_666
N1 H111 O1 0.894(10) 1.97(5) 2.683(6) 136(7) .
