#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:42:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179932 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/27/7022714.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_7022714
loop_
_publ_author_name
'Wang, Chuanyong'
'Zhang, Xingmin'
'Xue, Mingqiang'
'Zhang, Yong'
'Shen, Qi'
_publ_section_title
;
 Unprecedented reaction of bridged bis(guanidinate) lanthanide complexes:
 sterically induced deprotonation.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7009
_journal_page_last               7018
_journal_paper_doi               10.1039/c3dt32882a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C62 H88 N14 Yb2, C4 H8 O'
_chemical_formula_sum            'C66 H96 N14 O Yb2'
_chemical_formula_weight         1447.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.036(5)
_cell_angle_beta                 92.863(4)
_cell_angle_gamma                116.207(6)
_cell_formula_units_Z            1
_cell_length_a                   11.5151(6)
_cell_length_b                   12.9495(8)
_cell_length_c                   13.0112(7)
_cell_measurement_reflns_used    8207
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.4248
_cell_measurement_theta_min      3.1808
_cell_volume                     1709.95(19)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_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      220(2)
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16040
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6363
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0434
_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)+(0.0606P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                5573
_reflns_number_total             6363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32882a.txt
_cod_data_source_block           complex7
_cod_original_cell_volume        1709.95(17)
_cod_database_code               7022714
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 0.585957(18) 0.560605(18) 0.629417(18) 0.02592(10) Uani 1 1 d .
O1 O 0.512(3) 0.033(3) 0.942(3) 0.260(16) Uiso 0.50 1 d PD
N1 N 0.6252(4) 0.6128(4) 0.4640(4) 0.0279(10) Uani 1 1 d .
N2 N 0.6214(4) 0.4508(4) 0.3648(4) 0.0328(11) Uani 1 1 d .
N3 N 0.8197(4) 0.6279(5) 0.3985(5) 0.0442(13) Uani 1 1 d D
H3 H 0.852(5) 0.598(4) 0.363(3) 0.019(15) Uiso 1 1 d D
N4 N 0.7101(4) 0.7547(4) 0.6632(4) 0.0323(11) Uani 1 1 d .
N5 N 0.6738(4) 0.6639(4) 0.8013(4) 0.0325(11) Uani 1 1 d .
N6 N 0.8493(5) 0.8566(5) 0.8264(4) 0.0487(14) Uani 1 1 d D
H6 H 0.849(6) 0.833(6) 0.879(3) 0.04(2) Uiso 1 1 d D
N7 N 0.6857(5) 0.4520(5) 0.6357(4) 0.0413(13) Uani 1 1 d D
H7 H 0.650(5) 0.396(3) 0.593(4) 0.031(18) Uiso 1 1 d D
C1 C 0.6916(5) 0.5622(5) 0.4075(5) 0.0324(13) Uani 1 1 d .
C2 C 0.7449(5) 0.7616(5) 0.7674(5) 0.0345(13) Uani 1 1 d .
C3 C 0.6387(5) 0.7221(5) 0.4357(4) 0.0293(12) Uani 1 1 d .
C4 C 0.6208(5) 0.7223(5) 0.3296(5) 0.0385(14) Uani 1 1 d .
H4 H 0.6117 0.6572 0.2814 0.046 Uiso 1 1 calc R
C5 C 0.6159(6) 0.8167(7) 0.2920(6) 0.0514(18) Uani 1 1 d .
H5 H 0.6061 0.8155 0.2196 0.062 Uiso 1 1 calc R
C6 C 0.6252(6) 0.9093(6) 0.3604(6) 0.0497(17) Uani 1 1 d .
H6A H 0.6179 0.9708 0.3346 0.060 Uiso 1 1 calc R
C7 C 0.6458(5) 0.9165(5) 0.4694(5) 0.0393(15) Uani 1 1 d .
C8 C 0.6536(6) 1.0140(5) 0.5376(6) 0.0484(17) Uani 1 1 d .
H8 H 0.6446 1.0738 0.5100 0.058 Uiso 1 1 calc R
C9 C 0.6738(7) 1.0231(6) 0.6420(7) 0.0556(19) Uani 1 1 d .
H9 H 0.6749 1.0872 0.6868 0.067 Uiso 1 1 calc R
C10 C 0.6931(6) 0.9370(5) 0.6839(6) 0.0467(16) Uani 1 1 d .
H10 H 0.7079 0.9452 0.7570 0.056 Uiso 1 1 calc R
C11 C 0.6913(5) 0.8403(5) 0.6214(5) 0.0364(14) Uani 1 1 d .
C12 C 0.6584(5) 0.8234(5) 0.5096(5) 0.0311(13) Uani 1 1 d .
C13 C 0.6851(8) 0.3820(8) 0.3179(7) 0.0688(13) Uani 1 1 d .
H13 H 0.7756 0.4347 0.3077 0.083 Uiso 1 1 calc R
C14 C 0.6082(8) 0.3084(8) 0.2149(7) 0.0688(13) Uani 1 1 d .
H14A H 0.5242 0.2494 0.2271 0.103 Uiso 1 1 calc R
H14B H 0.6557 0.2706 0.1804 0.103 Uiso 1 1 calc R
H14C H 0.5951 0.3579 0.1709 0.103 Uiso 1 1 calc R
C15 C 0.6852(8) 0.2982(7) 0.3929(7) 0.0688(13) Uani 1 1 d .
H15A H 0.7211 0.3426 0.4630 0.103 Uiso 1 1 calc R
H15B H 0.7380 0.2607 0.3688 0.103 Uiso 1 1 calc R
H15C H 0.5966 0.2390 0.3934 0.103 Uiso 1 1 calc R
C16 C 0.9123(5) 0.7359(6) 0.4700(6) 0.0494(17) Uani 1 1 d .
H16 H 0.8672 0.7539 0.5274 0.059 Uiso 1 1 calc R
C17 C 0.9651(7) 0.8381(6) 0.4100(7) 0.068(2) Uani 1 1 d .
H17A H 1.0035 0.8181 0.3506 0.102 Uiso 1 1 calc R
H17B H 1.0309 0.9074 0.4560 0.102 Uiso 1 1 calc R
H17C H 0.8942 0.8534 0.3856 0.102 Uiso 1 1 calc R
C18 C 1.0211(6) 0.7126(8) 0.5150(7) 0.071(2) Uani 1 1 d .
H18A H 0.9865 0.6546 0.5597 0.107 Uiso 1 1 calc R
H18B H 1.0894 0.7846 0.5556 0.107 Uiso 1 1 calc R
H18C H 1.0567 0.6836 0.4584 0.107 Uiso 1 1 calc R
C19 C 0.7057(5) 0.6462(5) 0.9049(5) 0.0368(14) Uani 1 1 d .
H19 H 0.8008 0.6725 0.9178 0.044 Uiso 1 1 calc R
C20 C 0.6666(6) 0.7149(6) 0.9906(5) 0.0496(17) Uani 1 1 d .
H20A H 0.7124 0.7978 0.9884 0.074 Uiso 1 1 calc R
H20B H 0.6894 0.7015 1.0585 0.074 Uiso 1 1 calc R
H20C H 0.5732 0.6888 0.9789 0.074 Uiso 1 1 calc R
C21 C 0.6334(6) 0.5153(6) 0.9070(5) 0.0447(15) Uani 1 1 d .
H21A H 0.5405 0.4878 0.8886 0.067 Uiso 1 1 calc R
H21B H 0.6493 0.5018 0.9766 0.067 Uiso 1 1 calc R
H21C H 0.6643 0.4733 0.8570 0.067 Uiso 1 1 calc R
C22 C 0.9598(7) 0.9434(7) 0.7856(8) 0.0744(15) Uani 1 1 d .
H22 H 0.9312 0.9458 0.7133 0.089 Uiso 1 1 calc R
C23 C 1.0037(8) 1.0637(7) 0.8528(7) 0.0744(15) Uani 1 1 d .
H23A H 0.9327 1.0846 0.8503 0.112 Uiso 1 1 calc R
H23B H 1.0778 1.1212 0.8264 0.112 Uiso 1 1 calc R
H23C H 1.0287 1.0616 0.9246 0.112 Uiso 1 1 calc R
C24 C 1.0705(7) 0.9109(7) 0.7829(7) 0.0744(15) Uani 1 1 d .
H24A H 1.0968 0.9046 0.8528 0.112 Uiso 1 1 calc R
H24B H 1.1438 0.9708 0.7578 0.112 Uiso 1 1 calc R
H24C H 1.0420 0.8365 0.7364 0.112 Uiso 1 1 calc R
C25 C 0.7885(7) 0.4494(7) 0.6938(6) 0.0587(7) Uani 1 1 d .
C26 C 0.8936(6) 0.5525(7) 0.7434(6) 0.0587(7) Uani 1 1 d .
H26 H 0.8974 0.6246 0.7340 0.070 Uiso 1 1 calc R
C27 C 0.9943(7) 0.5513(7) 0.8075(6) 0.0587(7) Uani 1 1 d .
H27 H 1.0634 0.6225 0.8418 0.070 Uiso 1 1 calc R
C28 C 0.9937(7) 0.4466(7) 0.8213(6) 0.0587(7) Uani 1 1 d .
C29 C 0.8899(7) 0.3444(7) 0.7706(6) 0.0587(7) Uani 1 1 d .
H29 H 0.8860 0.2722 0.7793 0.070 Uiso 1 1 calc R
C30 C 0.7921(7) 0.3463(7) 0.7075(6) 0.0587(7) Uani 1 1 d .
H30 H 0.7246 0.2748 0.6720 0.070 Uiso 1 1 calc R
C31 C 1.0991(7) 0.4448(7) 0.8950(6) 0.0587(7) Uani 1 1 d .
H31A H 1.1460 0.5204 0.9406 0.088 Uiso 1 1 calc R
H31B H 1.1592 0.4281 0.8545 0.088 Uiso 1 1 calc R
H31C H 1.0592 0.3847 0.9368 0.088 Uiso 1 1 calc R
C32 C 0.603(3) 0.149(3) 0.929(3) 0.186(14) Uiso 0.50 1 d PD
C33 C 0.742(3) 0.193(3) 0.968(4) 0.209(17) Uiso 0.50 1 d PD
C34 C 0.677(3) 0.077(3) 0.994(3) 0.155(11) Uiso 0.50 1 d PD
C35 C 0.558(4) -0.017(4) 1.018(4) 0.22(2) Uiso 0.50 1 d PD
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
N7 Yb1 N4 117.04(18) . .
N7 Yb1 N2 140.3(2) . 2_666
N4 Yb1 N2 100.79(16) . 2_666
N7 Yb1 N1 101.03(19) . .
N4 Yb1 N1 75.36(16) . .
N2 Yb1 N1 99.55(16) 2_666 .
N7 Yb1 N5 93.29(18) . .
N4 Yb1 N5 58.28(17) . .
N2 Yb1 N5 97.01(15) 2_666 .
N1 Yb1 N5 132.88(16) . .
N7 Yb1 N1 92.45(17) . 2_666
N4 Yb1 N1 147.51(15) . 2_666
N2 Yb1 N1 55.50(15) 2_666 2_666
N1 Yb1 N1 86.39(14) . 2_666
N5 Yb1 N1 137.95(15) . 2_666
N7 Yb1 C2 103.39(18) . .
N4 Yb1 C2 29.93(17) . .
N2 Yb1 C2 103.92(16) 2_666 .
N1 Yb1 C2 104.13(17) . .
N5 Yb1 C2 28.79(17) . .
N1 Yb1 C2 158.69(16) 2_666 .
N7 Yb1 C1 115.65(19) . 2_666
N4 Yb1 C1 127.16(16) . 2_666
N2 Yb1 C1 27.26(16) 2_666 2_666
N1 Yb1 C1 98.41(16) . 2_666
N5 Yb1 C1 115.26(16) . 2_666
N1 Yb1 C1 29.07(15) 2_666 2_666
C2 Yb1 C1 129.70(17) . 2_666
N7 Yb1 C1 77.79(18) . .
N4 Yb1 C1 87.19(17) . .
N2 Yb1 C1 117.52(15) 2_666 .
N1 Yb1 C1 23.28(14) . .
N5 Yb1 C1 135.77(14) . .
N1 Yb1 C1 86.09(14) 2_666 .
C2 Yb1 C1 110.92(16) . .
C1 Yb1 C1 107.45(12) 2_666 .
N7 Yb1 Yb1 98.98(14) . 2_666
N4 Yb1 Yb1 115.90(12) . 2_666
N2 Yb1 Yb1 72.79(12) 2_666 2_666
N1 Yb1 Yb1 45.48(10) . 2_666
N5 Yb1 Yb1 167.69(11) . 2_666
N1 Yb1 Yb1 40.90(10) 2_666 2_666
C2 Yb1 Yb1 145.67(13) . 2_666
C1 Yb1 Yb1 58.09(12) 2_666 2_666
C1 Yb1 Yb1 49.36(9) . 2_666
N7 Yb1 H7 16.8(8) . .
N4 Yb1 H7 130.3(11) . .
N2 Yb1 H7 129.0(11) 2_666 .
N1 Yb1 H7 93.9(13) . .
N5 Yb1 H7 108.9(9) . .
N1 Yb1 H7 76.8(9) 2_666 .
C2 Yb1 H7 120.1(8) . .
C1 Yb1 H7 102.2(10) 2_666 .
C1 Yb1 H7 71.1(14) . .
Yb1 Yb1 H7 83.2(9) 2_666 .
C35 O1 C32 124(5) 2_657 .
C35 O1 C35 84(6) 2_657 .
C32 O1 C35 116(2) . .
C35 O1 O1 53(5) 2_657 2_657
C32 O1 O1 130(4) . 2_657
C35 O1 O1 31(2) . 2_657
C1 N1 C3 114.6(5) . .
C1 N1 Yb1 114.6(3) . .
C3 N1 Yb1 125.3(4) . .
C1 N1 Yb1 87.1(3) . 2_666
C3 N1 Yb1 111.1(3) . 2_666
Yb1 N1 Yb1 93.61(14) . 2_666
C1 N2 C13 120.3(5) . .
C1 N2 Yb1 98.7(3) . 2_666
C13 N2 Yb1 140.1(4) . 2_666
C1 N3 C16 126.5(5) . .
C1 N3 H3 116(4) . .
C16 N3 H3 115(4) . .
C2 N4 C11 124.8(5) . .
C2 N4 Yb1 95.7(3) . .
C11 N4 Yb1 128.6(3) . .
C2 N5 C19 121.6(5) . .
C2 N5 Yb1 91.9(4) . .
C19 N5 Yb1 141.3(4) . .
C2 N6 C22 125.7(6) . .
C2 N6 H6 100(5) . .
C22 N6 H6 128(5) . .
C25 N7 Yb1 140.1(5) . .
C25 N7 H7 111(4) . .
Yb1 N7 H7 109(4) . .
N2 C1 N3 125.1(5) . .
N2 C1 N1 115.3(4) . .
N3 C1 N1 119.6(5) . .
N2 C1 Yb1 54.0(3) . 2_666
N3 C1 Yb1 164.1(4) . 2_666
N1 C1 Yb1 63.8(3) . 2_666
N2 C1 Yb1 99.7(4) . .
N3 C1 Yb1 121.1(4) . .
N1 C1 Yb1 42.1(3) . .
Yb1 C1 Yb1 72.55(12) 2_666 .
N5 C2 N6 124.3(5) . .
N5 C2 N4 112.5(5) . .
N6 C2 N4 123.0(5) . .
N5 C2 Yb1 59.3(3) . .
N6 C2 Yb1 165.3(5) . .
N4 C2 Yb1 54.4(3) . .
C4 C3 C12 119.3(5) . .
C4 C3 N1 116.1(5) . .
C12 C3 N1 124.4(5) . .
C3 C4 C5 122.0(6) . .
C3 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C6 C5 C4 119.5(6) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C7 121.8(6) . .
C5 C6 H6A 119.1 . .
C7 C6 H6A 119.1 . .
C8 C7 C6 119.8(6) . .
C8 C7 C12 120.7(6) . .
C6 C7 C12 119.5(6) . .
C9 C8 C7 120.8(6) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 120.0(7) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 122.3(7) . .
C11 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C10 C11 N4 122.2(6) . .
C10 C11 C12 118.6(5) . .
N4 C11 C12 119.1(5) . .
C3 C12 C7 117.6(5) . .
C3 C12 C11 125.3(5) . .
C7 C12 C11 117.1(5) . .
N2 C13 C14 109.7(6) . .
N2 C13 C15 108.3(6) . .
C14 C13 C15 108.1(7) . .
N2 C13 H13 110.2 . .
C14 C13 H13 110.2 . .
C15 C13 H13 110.2 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 C18 107.1(6) . .
N3 C16 C17 109.8(6) . .
C18 C16 C17 111.5(5) . .
N3 C16 H16 109.4 . .
C18 C16 H16 109.4 . .
C17 C16 H16 109.4 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N5 C19 C21 107.9(5) . .
N5 C19 C20 111.5(5) . .
C21 C19 C20 110.0(5) . .
N5 C19 H19 109.1 . .
C21 C19 H19 109.1 . .
C20 C19 H19 109.1 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N6 C22 C24 110.8(7) . .
N6 C22 C23 109.3(7) . .
C24 C22 C23 110.9(6) . .
N6 C22 H22 108.6 . .
C24 C22 H22 108.6 . .
C23 C22 H22 108.6 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 N7 120.4(7) . .
C26 C25 C30 116.4(6) . .
N7 C25 C30 123.2(7) . .
C25 C26 C27 121.1(7) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C28 C27 C26 121.1(7) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C29 C28 C27 117.5(7) . .
C29 C28 C31 121.2(7) . .
C27 C28 C31 121.2(7) . .
C30 C29 C28 121.1(7) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C25 122.8(7) . .
C29 C30 H30 118.6 . .
C25 C30 H30 118.6 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O1 C32 C33 119(2) . .
C34 C33 C32 74.8(17) . .
C33 C34 C35 148(3) . .
O1 C35 O1 96(6) 2_657 .
O1 C35 C34 144(6) 2_657 .
O1 C35 C34 75.9(19) . .
O1 C35 C35 61(5) 2_657 2_657
O1 C35 C35 35(2) . 2_657
C34 C35 C35 104(3) . 2_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 N7 2.180(5) .
Yb1 N4 2.238(4) .
Yb1 N2 2.332(4) 2_666
Yb1 N1 2.351(5) .
Yb1 N5 2.357(5) .
Yb1 N1 2.560(4) 2_666
Yb1 C2 2.740(6) .
Yb1 C1 2.850(5) 2_666
Yb1 C1 3.188(6) .
Yb1 Yb1 3.5827(5) 2_666
Yb1 H7 2.55(5) .
O1 C35 0.94(5) 2_657
O1 C32 1.436(19) .
O1 C35 1.457(18) .
O1 O1 1.81(9) 2_657
N1 C1 1.386(7) .
N1 C3 1.456(7) .
N1 Yb1 2.560(4) 2_666
N2 C1 1.321(7) .
N2 C13 1.474(8) .
N2 Yb1 2.332(4) 2_666
N3 C1 1.360(7) .
N3 C16 1.476(8) .
N3 H3 0.779(10) .
N4 C2 1.374(7) .
N4 C11 1.393(7) .
N5 C2 1.320(7) .
N5 C19 1.454(7) .
N6 C2 1.373(8) .
N6 C22 1.462(9) .
N6 H6 0.782(10) .
N7 C25 1.388(8) .
N7 H7 0.779(10) .
C1 Yb1 2.850(5) 2_666
C3 C4 1.387(8) .
C3 C12 1.434(8) .
C4 C5 1.400(9) .
C4 H4 0.9400 .
C5 C6 1.350(10) .
C5 H5 0.9400 .
C6 C7 1.410(9) .
C6 H6A 0.9400 .
C7 C8 1.403(9) .
C7 C12 1.439(8) .
C8 C9 1.347(10) .
C8 H8 0.9400 .
C9 C10 1.403(9) .
C9 H9 0.9400 .
C10 C11 1.386(9) .
C10 H10 0.9400 .
C11 C12 1.445(9) .
C13 C14 1.506(11) .
C13 C15 1.558(12) .
C13 H13 0.9900 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 H15C 0.9700 .
C16 C18 1.521(9) .
C16 C17 1.535(10) .
C16 H16 0.9900 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C19 C21 1.528(9) .
C19 C20 1.538(9) .
C19 H19 0.9900 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 C24 1.508(12) .
C22 C23 1.525(12) .
C22 H22 0.9900 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 H23C 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 H24C 0.9700 .
C25 C26 1.385(10) .
C25 C30 1.390(10) .
C26 C27 1.401(9) .
C26 H26 0.9400 .
C27 C28 1.389(10) .
C27 H27 0.9400 .
C28 C29 1.377(10) .
C28 C31 1.519(9) .
C29 C30 1.371(9) .
C29 H29 0.9400 .
C30 H30 0.9400 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 H31C 0.9700 .
C32 C33 1.473(19) .
C33 C34 1.457(19) .
C34 C35 1.46(2) .
C35 O1 0.94(5) 2_657
C35 C35 1.65(10) 2_657
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N7 Yb1 N1 C1 3.3(4) . .
N4 Yb1 N1 C1 118.6(4) . .
N2 Yb1 N1 C1 -142.6(3) 2_666 .
N5 Yb1 N1 C1 108.4(4) . .
N1 Yb1 N1 C1 -88.5(4) 2_666 .
C2 Yb1 N1 C1 110.3(4) . .
C1 Yb1 N1 C1 -115.1(3) 2_666 .
Yb1 Yb1 N1 C1 -88.5(4) 2_666 .
N7 Yb1 N1 C3 -149.0(4) . .
N4 Yb1 N1 C3 -33.7(4) . .
N2 Yb1 N1 C3 65.0(4) 2_666 .
N5 Yb1 N1 C3 -43.9(4) . .
N1 Yb1 N1 C3 119.2(4) 2_666 .
C2 Yb1 N1 C3 -42.0(4) . .
C1 Yb1 N1 C3 92.6(4) 2_666 .
C1 Yb1 N1 C3 -152.3(6) . .
Yb1 Yb1 N1 C3 119.2(4) 2_666 .
N7 Yb1 N1 Yb1 91.79(17) . 2_666
N4 Yb1 N1 Yb1 -152.88(18) . 2_666
N2 Yb1 N1 Yb1 -54.12(16) 2_666 2_666
N5 Yb1 N1 Yb1 -163.09(15) . 2_666
N1 Yb1 N1 Yb1 0.0 2_666 2_666
C2 Yb1 N1 Yb1 -161.21(15) . 2_666
C1 Yb1 N1 Yb1 -26.54(17) 2_666 2_666
C1 Yb1 N1 Yb1 88.5(4) . 2_666
N7 Yb1 N4 C2 -68.5(4) . .
N2 Yb1 N4 C2 99.2(3) 2_666 .
N1 Yb1 N4 C2 -163.6(4) . .
N5 Yb1 N4 C2 7.6(3) . .
N1 Yb1 N4 C2 138.5(3) 2_666 .
C1 Yb1 N4 C2 106.8(3) 2_666 .
C1 Yb1 N4 C2 -143.3(3) . .
Yb1 Yb1 N4 C2 175.2(3) 2_666 .
N7 Yb1 N4 C11 147.1(5) . .
N2 Yb1 N4 C11 -45.1(5) 2_666 .
N1 Yb1 N4 C11 52.0(5) . .
N5 Yb1 N4 C11 -136.8(6) . .
N1 Yb1 N4 C11 -5.9(7) 2_666 .
C2 Yb1 N4 C11 -144.3(7) . .
C1 Yb1 N4 C11 -37.5(6) 2_666 .
C1 Yb1 N4 C11 72.3(5) . .
Yb1 Yb1 N4 C11 30.8(5) 2_666 .
N7 Yb1 N5 C2 112.1(3) . .
N4 Yb1 N5 C2 -7.9(3) . .
N2 Yb1 N5 C2 -106.2(3) 2_666 .
N1 Yb1 N5 C2 3.8(4) . .
N1 Yb1 N5 C2 -150.5(3) 2_666 .
C1 Yb1 N5 C2 -127.4(3) 2_666 .
C1 Yb1 N5 C2 36.3(4) . .
Yb1 Yb1 N5 C2 -72.8(6) 2_666 .
N7 Yb1 N5 C19 -39.4(6) . .
N4 Yb1 N5 C19 -159.3(6) . .
N2 Yb1 N5 C19 102.3(6) 2_666 .
N1 Yb1 N5 C19 -147.7(5) . .
N1 Yb1 N5 C19 58.0(6) 2_666 .
C2 Yb1 N5 C19 -151.5(7) . .
C1 Yb1 N5 C19 81.1(6) 2_666 .
C1 Yb1 N5 C19 -115.2(6) . .
Yb1 Yb1 N5 C19 135.7(5) 2_666 .
N4 Yb1 N7 C25 38.5(8) . .
N2 Yb1 N7 C25 -122.4(7) 2_666 .
N1 Yb1 N7 C25 117.6(8) . .
N5 Yb1 N7 C25 -17.3(8) . .
N1 Yb1 N7 C25 -155.6(8) 2_666 .
C2 Yb1 N7 C25 10.0(8) . .
C1 Yb1 N7 C25 -137.4(7) 2_666 .
C1 Yb1 N7 C25 118.9(8) . .
Yb1 Yb1 N7 C25 163.8(8) 2_666 .
C13 N2 C1 N3 11.1(9) . .
Yb1 N2 C1 N3 -160.4(5) 2_666 .
C13 N2 C1 N1 -169.8(6) . .
Yb1 N2 C1 N1 18.7(5) 2_666 .
C13 N2 C1 Yb1 171.5(7) . 2_666
C13 N2 C1 Yb1 -128.5(5) . .
Yb1 N2 C1 Yb1 60.0(2) 2_666 .
C16 N3 C1 N2 -157.9(6) . .
C16 N3 C1 N1 23.0(9) . .
C16 N3 C1 Yb1 120.9(15) . 2_666
C16 N3 C1 Yb1 -26.2(8) . .
C3 N1 C1 N2 -128.8(5) . .
Yb1 N1 C1 N2 75.9(5) . .
Yb1 N1 C1 N2 -16.8(5) 2_666 .
C3 N1 C1 N3 50.4(7) . .
Yb1 N1 C1 N3 -105.0(5) . .
Yb1 N1 C1 N3 162.4(5) 2_666 .
C3 N1 C1 Yb1 -112.0(4) . 2_666
Yb1 N1 C1 Yb1 92.7(2) . 2_666
C3 N1 C1 Yb1 155.3(5) . .
Yb1 N1 C1 Yb1 -92.7(2) 2_666 .
N7 Yb1 C1 N2 66.1(3) . .
N4 Yb1 C1 N2 -175.4(3) . .
N2 Yb1 C1 N2 -74.7(4) 2_666 .
N1 Yb1 C1 N2 -117.2(5) . .
N5 Yb1 C1 N2 148.2(3) . .
N1 Yb1 C1 N2 -27.2(3) 2_666 .
C2 Yb1 C1 N2 165.9(3) . .
C1 Yb1 C1 N2 -47.2(3) 2_666 .
Yb1 Yb1 C1 N2 -47.2(3) 2_666 .
N7 Yb1 C1 N3 -75.7(5) . .
N4 Yb1 C1 N3 42.8(5) . .
N2 Yb1 C1 N3 143.5(4) 2_666 .
N1 Yb1 C1 N3 101.1(6) . .
N5 Yb1 C1 N3 6.4(6) . .
N1 Yb1 C1 N3 -169.0(5) 2_666 .
C2 Yb1 C1 N3 24.2(5) . .
C1 Yb1 C1 N3 171.0(5) 2_666 .
Yb1 Yb1 C1 N3 171.0(5) 2_666 .
N7 Yb1 C1 N1 -176.7(4) . .
N4 Yb1 C1 N1 -58.3(4) . .
N2 Yb1 C1 N1 42.4(4) 2_666 .
N5 Yb1 C1 N1 -94.6(4) . .
N1 Yb1 C1 N1 89.9(4) 2_666 .
C2 Yb1 C1 N1 -76.9(4) . .
C1 Yb1 C1 N1 70.0(3) 2_666 .
Yb1 Yb1 C1 N1 70.0(3) 2_666 .
N7 Yb1 C1 Yb1 113.34(18) . 2_666
N4 Yb1 C1 Yb1 -128.21(15) . 2_666
N2 Yb1 C1 Yb1 -27.51(19) 2_666 2_666
N1 Yb1 C1 Yb1 -70.0(3) . 2_666
N5 Yb1 C1 Yb1 -164.60(16) . 2_666
N1 Yb1 C1 Yb1 19.98(13) 2_666 2_666
C2 Yb1 C1 Yb1 -146.82(14) . 2_666
C1 Yb1 C1 Yb1 0.0 2_666 2_666
C19 N5 C2 N6 -3.6(9) . .
Yb1 N5 C2 N6 -163.0(6) . .
C19 N5 C2 N4 171.3(5) . .
Yb1 N5 C2 N4 11.8(5) . .
C19 N5 C2 Yb1 159.5(6) . .
C22 N6 C2 N5 153.6(7) . .
C22 N6 C2 N4 -20.8(10) . .
C22 N6 C2 Yb1 54(2) . .
C11 N4 C2 N5 133.8(5) . .
Yb1 N4 C2 N5 -12.5(5) . .
C11 N4 C2 N6 -51.3(8) . .
Yb1 N4 C2 N6 162.4(5) . .
C11 N4 C2 Yb1 146.3(6) . .
N7 Yb1 C2 N5 -71.9(3) . .
N4 Yb1 C2 N5 166.5(5) . .
N2 Yb1 C2 N5 79.1(3) 2_666 .
N1 Yb1 C2 N5 -177.1(3) . .
N1 Yb1 C2 N5 65.0(6) 2_666 .
C1 Yb1 C2 N5 69.0(4) 2_666 .
C1 Yb1 C2 N5 -153.8(3) . .
Yb1 Yb1 C2 N5 158.8(2) 2_666 .
N7 Yb1 C2 N6 36.7(18) . .
N4 Yb1 C2 N6 -84.9(18) . .
N2 Yb1 C2 N6 -172.3(18) 2_666 .
N1 Yb1 C2 N6 -68.5(18) . .
N5 Yb1 C2 N6 108.6(19) . .
N1 Yb1 C2 N6 173.7(16) 2_666 .
C1 Yb1 C2 N6 177.6(17) 2_666 .
C1 Yb1 C2 N6 -45.1(18) . .
Yb1 Yb1 C2 N6 -92.6(18) 2_666 .
N7 Yb1 C2 N4 121.6(4) . .
N2 Yb1 C2 N4 -87.5(3) 2_666 .
N1 Yb1 C2 N4 16.3(4) . .
N5 Yb1 C2 N4 -166.5(5) . .
N1 Yb1 C2 N4 -101.5(5) 2_666 .
C1 Yb1 C2 N4 -97.6(4) 2_666 .
C1 Yb1 C2 N4 39.7(4) . .
Yb1 Yb1 C2 N4 -7.7(5) 2_666 .
C1 N1 C3 C4 47.1(6) . .
Yb1 N1 C3 C4 -160.6(4) . .
Yb1 N1 C3 C4 -49.7(5) 2_666 .
C1 N1 C3 C12 -138.0(5) . .
Yb1 N1 C3 C12 14.4(6) . .
Yb1 N1 C3 C12 125.2(4) 2_666 .
C12 C3 C4 C5 -2.8(8) . .
N1 C3 C4 C5 172.4(5) . .
C3 C4 C5 C6 -1.8(9) . .
C4 C5 C6 C7 2.9(10) . .
C5 C6 C7 C8 -179.4(6) . .
C5 C6 C7 C12 0.6(9) . .
C6 C7 C8 C9 -179.7(6) . .
C12 C7 C8 C9 0.3(9) . .
C7 C8 C9 C10 2.9(10) . .
C8 C9 C10 C11 -0.6(10) . .
C9 C10 C11 N4 -179.8(6) . .
C9 C10 C11 C12 -4.8(9) . .
C2 N4 C11 C10 -6.8(8) . .
Yb1 N4 C11 C10 128.2(5) . .
C2 N4 C11 C12 178.2(5) . .
Yb1 N4 C11 C12 -46.7(7) . .
C4 C3 C12 C7 6.0(7) . .
N1 C3 C12 C7 -168.8(5) . .
C4 C3 C12 C11 -173.4(5) . .
N1 C3 C12 C11 11.9(8) . .
C8 C7 C12 C3 175.0(5) . .
C6 C7 C12 C3 -5.0(8) . .
C8 C7 C12 C11 -5.6(8) . .
C6 C7 C12 C11 174.4(5) . .
C10 C11 C12 C3 -173.0(5) . .
N4 C11 C12 C3 2.2(8) . .
C10 C11 C12 C7 7.6(7) . .
N4 C11 C12 C7 -177.2(5) . .
C1 N2 C13 C14 -136.4(7) . .
Yb1 N2 C13 C14 30.5(11) 2_666 .
C1 N2 C13 C15 105.9(7) . .
Yb1 N2 C13 C15 -87.2(8) 2_666 .
C1 N3 C16 C18 119.2(7) . .
C1 N3 C16 C17 -119.5(7) . .
C2 N5 C19 C21 -162.9(5) . .
Yb1 N5 C19 C21 -17.0(8) . .
C2 N5 C19 C20 76.1(7) . .
Yb1 N5 C19 C20 -138.0(5) . .
C2 N6 C22 C24 -93.4(9) . .
C2 N6 C22 C23 144.1(7) . .
Yb1 N7 C25 C26 -28.6(13) . .
Yb1 N7 C25 C30 150.1(7) . .
N7 C25 C26 C27 176.0(7) . .
C30 C25 C26 C27 -2.8(12) . .
C25 C26 C27 C28 1.6(12) . .
C26 C27 C28 C29 -0.7(12) . .
C26 C27 C28 C31 -176.9(7) . .
C27 C28 C29 C30 1.1(12) . .
C31 C28 C29 C30 177.3(8) . .
C28 C29 C30 C25 -2.5(13) . .
C26 C25 C30 C29 3.2(12) . .
N7 C25 C30 C29 -175.5(8) . .
C35 O1 C32 C33 118(7) 2_657 .
C35 O1 C32 C33 17(6) . .
O1 O1 C32 C33 50(7) 2_657 .
O1 C32 C33 C34 -1(5) . .
C32 C33 C34 C35 -27(7) . .
C35 O1 C35 O1 0.000(6) 2_657 2_657
C32 O1 C35 O1 125(6) . 2_657
C35 O1 C35 C34 -144(6) 2_657 .
C32 O1 C35 C34 -19(4) . .
O1 O1 C35 C34 -144(6) 2_657 .
C32 O1 C35 C35 125(6) . 2_657
O1 O1 C35 C35 0.00(5) 2_657 2_657
C33 C34 C35 O1 -45(14) . 2_657
C33 C34 C35 O1 35(7) . .
C33 C34 C35 C35 15(10) . 2_657
