#------------------------------------------------------------------------------
#$Date: 2015-10-09 09:05:47 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161121 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036218.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_7036218
loop_
_publ_author_name
'Gorczyński, Adam'
'Kubicki, Maciej'
'Pinkowicz, Dawid'
'Pełka, Robert'
'Patroniak, Violetta'
'Podgajny, Robert'
_publ_section_title
;
 The first example of erbium triple-stranded helicates displaying SMM
 behaviour.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16833
_journal_page_last               16839
_journal_paper_doi               10.1039/c5dt02554k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C84 H87 N24 O3 Yb2, 3(N O3)'
_chemical_formula_sum            'C84 H87 N27 O12 Yb2'
_chemical_formula_weight         2012.88
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-22 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   25.9543(5)
_cell_length_b                   25.9543(5)
_cell_length_c                   48.9988(13)
_cell_measurement_reflns_used    19815
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.8400
_cell_measurement_theta_min      3.1800
_cell_volume                     28584.8(11)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            60274
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.918
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             12192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.984
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.432
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5595
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.447
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0190P)²+92.1995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3270
_reflns_number_total             5595
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02554k3.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7036214--7036219.cif.'
_cod_original_cell_volume        28584.8(13)
_cod_database_code               7036218
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
_atom_site_refinement_flags_occupancy
Yb1 Yb 0.3333 0.6667 0.07105(2) 0.03489(15) Uani 1 3 d S T P
Yb2 Yb 0.3333 0.6667 0.00029(2) 0.03131(14) Uani 1 3 d S T P
N1 N 0.2475(2) 0.6111(2) 0.10049(10) 0.0469(14) Uani 1 1 d . . .
C2 C 0.1976(3) 0.6110(3) 0.09451(12) 0.0482(18) Uani 1 1 d . . .
N3 N 0.1477(2) 0.5650(2) 0.10529(11) 0.0548(16) Uani 1 1 d . . .
H3 H 0.1118 0.5582 0.1034 0.066 Uiso 1 1 calc R U .
C4 C 0.1658(3) 0.5311(3) 0.11995(14) 0.0541(19) Uani 1 1 d . . .
C5 C 0.1343(4) 0.4803(3) 0.13493(15) 0.073(2) Uani 1 1 d . . .
H5 H 0.0929 0.4606 0.1357 0.087 Uiso 1 1 calc R U .
C6 C 0.1660(5) 0.4598(4) 0.14872(17) 0.088(3) Uani 1 1 d . . .
H6 H 0.1461 0.4252 0.1591 0.106 Uiso 1 1 calc R U .
C7 C 0.2281(4) 0.4899(4) 0.14751(16) 0.081(3) Uani 1 1 d . . .
H7 H 0.2484 0.4753 0.1575 0.097 Uiso 1 1 calc R U .
C8 C 0.2606(3) 0.5407(4) 0.13203(13) 0.065(2) Uani 1 1 d . . .
H8 H 0.3020 0.5602 0.1313 0.078 Uiso 1 1 calc R U .
C9 C 0.2278(3) 0.5612(3) 0.11759(13) 0.0517(18) Uani 1 1 d . . .
N10 N 0.1955(2) 0.6540(3) 0.07930(11) 0.0515(15) Uani 1 1 d . . .
C10A C 0.1417(3) 0.6580(4) 0.07672(18) 0.091(3) Uani 1 1 d . . .
H10A H 0.1074 0.6194 0.0794 0.137 Uiso 1 1 calc R U .
H10B H 0.1402 0.6723 0.0588 0.137 Uiso 1 1 calc R U .
H10C H 0.1420 0.6849 0.0902 0.137 Uiso 1 1 calc R U .
N11 N 0.2505(2) 0.6970(2) 0.06977(10) 0.0448(13) Uani 1 1 d . . .
C12 C 0.2549(3) 0.7457(3) 0.06181(12) 0.0468(16) Uani 1 1 d . . .
H12 H 0.2223 0.7510 0.0641 0.056 Uiso 1 1 calc R U .
C13 C 0.3083(3) 0.7937(3) 0.04921(12) 0.0442(16) Uani 1 1 d . . .
C14 C 0.3492(3) 0.7817(3) 0.03569(12) 0.0395(15) Uani 1 1 d . . .
O14 O 0.34093(17) 0.72715(18) 0.03549(7) 0.0393(10) Uani 1 1 d . . .
C15 C 0.3974(3) 0.8288(3) 0.02299(12) 0.0429(16) Uani 1 1 d . . .
C16 C 0.4059(3) 0.8861(3) 0.02404(13) 0.0474(17) Uani 1 1 d . . .
H16 H 0.4396 0.9172 0.0161 0.057 Uiso 1 1 calc R U .
C17 C 0.3657(3) 0.8979(3) 0.03654(14) 0.0532(18) Uani 1 1 d . U .
C17A C 0.3744(4) 0.9607(3) 0.03786(18) 0.077(2) Uani 1 1 d . U .
C17B C 0.3995(5) 0.9850(4) 0.0669(2) 0.117(3) Uani 1 1 d . U .
H17A H 0.3708 0.9606 0.0804 0.176 Uiso 1 1 calc R U .
H17B H 0.4074 1.0252 0.0685 0.176 Uiso 1 1 calc R U .
H17C H 0.4357 0.9842 0.0696 0.176 Uiso 1 1 calc R U .
C17C C 0.3162(4) 0.9603(4) 0.0350(2) 0.116(3) Uani 1 1 d . U .
H17D H 0.3234 1.0002 0.0362 0.174 Uiso 1 1 calc R U .
H17E H 0.2897 0.9368 0.0494 0.174 Uiso 1 1 calc R U .
H17F H 0.2986 0.9435 0.0177 0.174 Uiso 1 1 calc R U .
C17D C 0.4223(5) 1.0036(4) 0.0179(2) 0.147(4) Uani 1 1 d . U .
H17G H 0.4275 1.0427 0.0199 0.220 Uiso 1 1 calc R U .
H17H H 0.4101 0.9901 -0.0005 0.220 Uiso 1 1 calc R U .
H17I H 0.4592 1.0049 0.0216 0.220 Uiso 1 1 calc R U .
C18 C 0.3169(3) 0.8508(3) 0.04856(13) 0.0547(19) Uani 1 1 d . . .
H18 H 0.2884 0.8577 0.0566 0.066 Uiso 1 1 calc R U .
C19 C 0.4431(3) 0.8204(3) 0.01007(12) 0.0500(18) Uani 1 1 d . . .
H19 H 0.4802 0.8538 0.0072 0.060 Uiso 1 1 calc R U .
N20 N 0.4353(2) 0.7692(2) 0.00228(10) 0.0398(13) Uani 1 1 d . . .
N21 N 0.4846(2) 0.7681(2) -0.00778(11) 0.0492(15) Uani 1 1 d . . .
C21A C 0.5431(3) 0.8190(3) -0.00758(19) 0.092(3) Uani 1 1 d . . .
H21A H 0.5715 0.8072 -0.0125 0.139 Uiso 1 1 calc R U .
H21B H 0.5520 0.8362 0.0104 0.139 Uiso 1 1 calc R U .
H21C H 0.5450 0.8478 -0.0205 0.139 Uiso 1 1 calc R U .
N22 N 0.4161(2) 0.6761(2) -0.02851(10) 0.0405(13) Uani 1 1 d . . .
C23 C 0.4705(3) 0.7181(3) -0.02169(13) 0.0411(16) Uani 1 1 d . . .
N24 N 0.5130(2) 0.7067(2) -0.03042(10) 0.0494(14) Uani 1 1 d . . .
H24 H 0.5507 0.7288 -0.0279 0.059 Uiso 1 1 calc R U .
C25 C 0.4849(3) 0.6531(3) -0.04410(13) 0.0484(17) Uani 1 1 d . . .
C26 C 0.5077(3) 0.6209(3) -0.05644(14) 0.061(2) Uani 1 1 d . . .
H26 H 0.5481 0.6335 -0.0561 0.074 Uiso 1 1 calc R U .
C27 C 0.4676(4) 0.5695(4) -0.06910(15) 0.071(2) Uani 1 1 d . . .
H27 H 0.4808 0.5461 -0.0775 0.085 Uiso 1 1 calc R U .
C28 C 0.4076(4) 0.5513(4) -0.06967(15) 0.071(2) Uani 1 1 d . . .
H28 H 0.3815 0.5166 -0.0789 0.085 Uiso 1 1 calc R U .
C29 C 0.3855(3) 0.5840(3) -0.05676(13) 0.060(2) Uani 1 1 d . . .
H29 H 0.3451 0.5716 -0.0572 0.072 Uiso 1 1 calc R U .
C30 C 0.4250(3) 0.6352(3) -0.04339(13) 0.0457(17) Uani 1 1 d . . .
N1A N 0.4645(5) 0.4702(5) 0.1280(2) 0.103(3) Uani 1 1 d . . .
O1A O 0.5101(5) 0.5156(5) 0.1310(2) 0.187(5) Uani 1 1 d . . .
O2A O 0.4581(3) 0.4275(4) 0.13994(17) 0.134(3) Uani 1 1 d . . .
O3A O 0.4327(5) 0.4737(4) 0.11254(19) 0.188(5) 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'
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
O14 Yb1 O14 68.24(16) . 2_665
O14 Yb1 O14 68.24(16) . 3_565
O14 Yb1 O14 68.24(16) 2_665 3_565
O14 Yb1 N1 126.71(16) . .
O14 Yb1 N1 86.87(16) 2_665 .
O14 Yb1 N1 144.35(15) 3_565 .
O14 Yb1 N1 144.35(15) . 2_665
O14 Yb1 N1 126.71(16) 2_665 2_665
O14 Yb1 N1 86.87(16) 3_565 2_665
N1 Yb1 N1 88.41(18) . 2_665
O14 Yb1 N1 86.87(16) . 3_565
O14 Yb1 N1 144.35(15) 2_665 3_565
O14 Yb1 N1 126.71(16) 3_565 3_565
N1 Yb1 N1 88.41(18) . 3_565
N1 Yb1 N1 88.41(18) 2_665 3_565
O14 Yb1 N11 128.51(15) . 2_665
O14 Yb1 N11 65.15(15) 2_665 2_665
O14 Yb1 N11 75.15(15) 3_565 2_665
N1 Yb1 N11 71.24(17) . 2_665
N1 Yb1 N11 63.14(17) 2_665 2_665
N1 Yb1 N11 144.62(17) 3_565 2_665
O14 Yb1 N11 75.14(15) . 3_565
O14 Yb1 N11 128.51(15) 2_665 3_565
O14 Yb1 N11 65.15(15) 3_565 3_565
N1 Yb1 N11 144.62(17) . 3_565
N1 Yb1 N11 71.25(17) 2_665 3_565
N1 Yb1 N11 63.14(17) 3_565 3_565
N11 Yb1 N11 119.949(10) 2_665 3_565
O14 Yb1 N11 65.15(15) . .
O14 Yb1 N11 75.14(15) 2_665 .
O14 Yb1 N11 128.51(15) 3_565 .
N1 Yb1 N11 63.14(17) . .
N1 Yb1 N11 144.62(17) 2_665 .
N1 Yb1 N11 71.24(17) 3_565 .
N11 Yb1 N11 119.943(9) 2_665 .
N11 Yb1 N11 119.942(9) 3_565 .
O14 Yb1 Yb2 40.37(10) . .
O14 Yb1 Yb2 40.37(10) 2_665 .
O14 Yb1 Yb2 40.37(10) 3_565 .
N1 Yb1 Yb2 126.38(12) . .
N1 Yb1 Yb2 126.38(12) 2_665 .
N1 Yb1 Yb2 126.38(12) 3_565 .
N11 Yb1 Yb2 88.65(11) 2_665 .
N11 Yb1 Yb2 88.65(11) 3_565 .
N11 Yb1 Yb2 88.65(11) . .
O14 Yb2 O14 68.70(16) . 2_665
O14 Yb2 O14 68.69(16) . 3_565
O14 Yb2 O14 68.69(16) 2_665 3_565
O14 Yb2 N22 84.81(15) . 2_665
O14 Yb2 N22 126.32(15) 2_665 2_665
O14 Yb2 N22 142.62(15) 3_565 2_665
O14 Yb2 N22 142.62(15) . 3_565
O14 Yb2 N22 84.81(15) 2_665 3_565
O14 Yb2 N22 126.31(15) 3_565 3_565
N22 Yb2 N22 90.77(16) 2_665 3_565
O14 Yb2 N22 126.32(15) . .
O14 Yb2 N22 142.62(15) 2_665 .
O14 Yb2 N22 84.81(15) 3_565 .
N22 Yb2 N22 90.76(16) 2_665 .
N22 Yb2 N22 90.76(16) 3_565 .
O14 Yb2 N20 73.54(14) . 2_665
O14 Yb2 N20 65.24(14) 2_665 2_665
O14 Yb2 N20 128.20(14) 3_565 2_665
N22 Yb2 N20 62.72(15) 2_665 2_665
N22 Yb2 N20 71.52(16) 3_565 2_665
N22 Yb2 N20 146.96(15) . 2_665
O14 Yb2 N20 128.20(14) . 3_565
O14 Yb2 N20 73.54(14) 2_665 3_565
O14 Yb2 N20 65.24(14) 3_565 3_565
N22 Yb2 N20 146.96(15) 2_665 3_565
N22 Yb2 N20 62.72(15) 3_565 3_565
N22 Yb2 N20 71.52(16) . 3_565
N20 Yb2 N20 119.865(13) 2_665 3_565
O14 Yb2 N20 65.24(14) . .
O14 Yb2 N20 128.20(14) 2_665 .
O14 Yb2 N20 73.54(14) 3_565 .
N22 Yb2 N20 71.52(16) 2_665 .
N22 Yb2 N20 146.96(15) 3_565 .
N22 Yb2 N20 62.72(15) . .
N20 Yb2 N20 119.867(13) 2_665 .
N20 Yb2 N20 119.864(14) 3_565 .
O14 Yb2 Yb1 40.65(10) . .
O14 Yb2 Yb1 40.65(10) 2_665 .
O14 Yb2 Yb1 40.65(10) 3_565 .
N22 Yb2 Yb1 124.72(11) 2_665 .
N22 Yb2 Yb1 124.72(11) 3_565 .
N22 Yb2 Yb1 124.72(11) . .
N20 Yb2 Yb1 87.89(10) 2_665 .
N20 Yb2 Yb1 87.89(10) 3_565 .
N20 Yb2 Yb1 87.89(10) . .
C2 N1 C9 103.0(6) . .
C2 N1 Yb1 118.4(4) . .
C9 N1 Yb1 134.6(4) . .
N1 C2 N3 114.8(6) . .
N1 C2 N10 123.7(6) . .
N3 C2 N10 121.5(7) . .
C2 N3 C4 106.4(6) . .
C2 N3 H3 126.8 . .
C4 N3 H3 126.8 . .
C5 C4 N3 131.3(7) . .
C5 C4 C9 123.4(8) . .
N3 C4 C9 105.2(6) . .
C4 C5 C6 117.1(8) . .
C4 C5 H5 121.4 . .
C6 C5 H5 121.4 . .
C5 C6 C7 120.9(8) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C6 122.7(8) . .
C8 C7 H7 118.6 . .
C6 C7 H7 118.6 . .
C7 C8 C9 116.2(7) . .
C7 C8 H8 121.9 . .
C9 C8 H8 121.9 . .
C4 C9 C8 119.6(7) . .
C4 C9 N1 110.5(6) . .
C8 C9 N1 129.8(7) . .
C2 N10 N11 113.5(5) . .
C2 N10 C10A 122.4(6) . .
N11 N10 C10A 123.5(6) . .
N10 C10A H10A 109.5 . .
N10 C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
N10 C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C12 N11 N10 116.8(6) . .
C12 N11 Yb1 128.5(5) . .
N10 N11 Yb1 114.7(4) . .
N11 C12 C13 123.6(6) . .
N11 C12 H12 118.2 . .
C13 C12 H12 118.2 . .
C18 C13 C14 119.3(6) . .
C18 C13 C12 119.9(6) . .
C14 C13 C12 120.5(6) . .
O14 C14 C15 122.1(6) . .
O14 C14 C13 120.2(6) . .
C15 C14 C13 117.7(6) . .
C14 O14 Yb2 131.1(4) . .
C14 O14 Yb1 129.9(4) . .
Yb2 O14 Yb1 98.98(16) . .
C14 C15 C16 121.0(6) . .
C14 C15 C19 120.6(6) . .
C16 C15 C19 118.2(6) . .
C17 C16 C15 121.6(6) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 117.3(6) . .
C16 C17 C17A 122.2(7) . .
C18 C17 C17A 120.5(7) . .
C17C C17A C17 111.9(7) . .
C17C C17A C17D 113.0(8) . .
C17 C17A C17D 112.3(7) . .
C17C C17A C17B 107.5(7) . .
C17 C17A C17B 106.2(7) . .
C17D C17A C17B 105.4(8) . .
C17A C17B H17A 109.5 . .
C17A C17B H17B 109.5 . .
H17A C17B H17B 109.5 . .
C17A C17B H17C 109.5 . .
H17A C17B H17C 109.5 . .
H17B C17B H17C 109.5 . .
C17A C17C H17D 109.5 . .
C17A C17C H17E 109.5 . .
H17D C17C H17E 109.5 . .
C17A C17C H17F 109.5 . .
H17D C17C H17F 109.5 . .
H17E C17C H17F 109.5 . .
C17A C17D H17G 109.5 . .
C17A C17D H17H 109.5 . .
H17G C17D H17H 109.5 . .
C17A C17D H17I 109.5 . .
H17G C17D H17I 109.5 . .
H17H C17D H17I 109.5 . .
C17 C18 C13 122.9(6) . .
C17 C18 H18 118.6 . .
C13 C18 H18 118.6 . .
N20 C19 C15 124.1(6) . .
N20 C19 H19 118.0 . .
C15 C19 H19 118.0 . .
C19 N20 N21 116.9(5) . .
C19 N20 Yb2 127.2(4) . .
N21 N20 Yb2 115.8(3) . .
C23 N21 N20 113.1(5) . .
C23 N21 C21A 123.1(5) . .
N20 N21 C21A 122.9(5) . .
N21 C21A H21A 109.5 . .
N21 C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
N21 C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
C23 N22 C30 104.0(5) . .
C23 N22 Yb2 116.9(4) . .
C30 N22 Yb2 133.3(4) . .
N22 C23 N24 113.2(6) . .
N22 C23 N21 125.8(6) . .
N24 C23 N21 121.0(6) . .
C23 N24 C25 107.4(6) . .
C23 N24 H24 126.3 . .
C25 N24 H24 126.3 . .
C30 C25 N24 105.3(6) . .
C30 C25 C26 123.9(7) . .
N24 C25 C26 130.9(7) . .
C27 C26 C25 116.3(7) . .
C27 C26 H26 121.9 . .
C25 C26 H26 121.9 . .
C26 C27 C28 121.4(7) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
C27 C28 C29 121.3(8) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C30 C29 C28 118.1(7) . .
C30 C29 H29 120.9 . .
C28 C29 H29 120.9 . .
C29 C30 C25 118.9(6) . .
C29 C30 N22 130.9(7) . .
C25 C30 N22 110.1(6) . .
O3A N1A O2A 128.5(13) . .
O3A N1A O1A 113.5(13) . .
O2A N1A O1A 117.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O14 2.287(4) .
Yb1 O14 2.287(4) 2_665
Yb1 O14 2.287(4) 3_565
Yb1 N1 2.432(5) .
Yb1 N1 2.432(5) 2_665
Yb1 N1 2.432(5) 3_565
Yb1 N11 2.635(5) 2_665
Yb1 N11 2.635(5) 3_565
Yb1 N11 2.635(5) .
Yb1 Yb2 3.4669(6) .
Yb2 O14 2.273(4) .
Yb2 O14 2.273(4) 2_665
Yb2 O14 2.273(4) 3_565
Yb2 N22 2.477(5) 2_665
Yb2 N22 2.477(5) 3_565
Yb2 N22 2.477(5) .
Yb2 N20 2.655(5) 2_665
Yb2 N20 2.655(5) 3_565
Yb2 N20 2.655(5) .
N1 C2 1.326(8) .
N1 C9 1.407(8) .
C2 N3 1.354(8) .
C2 N10 1.366(8) .
N3 C4 1.388(8) .
N3 H3 0.8600 .
C4 C5 1.366(9) .
C4 C9 1.398(9) .
C5 C6 1.364(11) .
C5 H5 0.9300 .
C6 C7 1.397(11) .
C6 H6 0.9300 .
C7 C8 1.383(10) .
C7 H7 0.9300 .
C8 C9 1.401(9) .
C8 H8 0.9300 .
N10 N11 1.381(7) .
N10 C10A 1.458(8) .
C10A H10A 0.9600 .
C10A H10B 0.9600 .
C10A H10C 0.9600 .
N11 C12 1.272(7) .
C12 C13 1.459(9) .
C12 H12 0.9300 .
C13 C18 1.384(8) .
C13 C14 1.411(8) .
C14 O14 1.323(7) .
C14 C15 1.385(8) .
C15 C16 1.391(8) .
C15 C19 1.453(8) .
C16 C17 1.369(8) .
C16 H16 0.9300 .
C17 C18 1.377(9) .
C17 C17A 1.533(9) .
C17A C17C 1.510(11) .
C17A C17D 1.537(11) .
C17A C17B 1.558(11) .
C17B H17A 0.9600 .
C17B H17B 0.9600 .
C17B H17C 0.9600 .
C17C H17D 0.9600 .
C17C H17E 0.9600 .
C17C H17F 0.9600 .
C17D H17G 0.9600 .
C17D H17H 0.9600 .
C17D H17I 0.9600 .
C18 H18 0.9300 .
C19 N20 1.297(7) .
C19 H19 0.9300 .
N20 N21 1.386(6) .
N21 C23 1.345(7) .
N21 C21A 1.430(8) .
C21A H21A 0.9600 .
C21A H21B 0.9600 .
C21A H21C 0.9600 .
N22 C23 1.325(7) .
N22 C30 1.400(7) .
C23 N24 1.345(7) .
N24 C25 1.380(8) .
N24 H24 0.8600 .
C25 C30 1.383(9) .
C25 C26 1.381(9) .
C26 C27 1.364(10) .
C26 H26 0.9300 .
C27 C28 1.383(10) .
C27 H27 0.9300 .
C28 C29 1.391(9) .
C28 H28 0.9300 .
C29 C30 1.372(9) .
C29 H29 0.9300 .
N1A O3A 1.157(10) .
N1A O2A 1.190(11) .
N1A O1A 1.190(12) .
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
N3 H3 O3A 0.86 2.02 2.821(10) 155.1 3_565
C8 H8 N1 0.93 2.61 3.371(9) 139.5 2_665
C10A H10A O3A 0.96 2.26 3.049(11) 138.9 3_565
C21A H21A O1A 0.96 2.54 3.335(12) 140.1 29
C21A H21A O2A 0.96 2.60 3.554(11) 172.2 29
N24 H24 O2A 0.86 1.94 2.780(9) 164.7 29
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
C9 N1 C2 N3 -2.1(7)
Yb1 N1 C2 N3 158.6(4)
C9 N1 C2 N10 176.4(6)
Yb1 N1 C2 N10 -23.0(8)
N1 C2 N3 C4 0.1(8)
N10 C2 N3 C4 -178.4(6)
C2 N3 C4 C5 179.5(8)
C2 N3 C4 C9 1.9(7)
N3 C4 C5 C6 -175.4(7)
C9 C4 C5 C6 1.8(12)
C4 C5 C6 C7 0.3(13)
C5 C6 C7 C8 -1.6(14)
C6 C7 C8 C9 0.6(13)
C5 C4 C9 C8 -2.8(11)
N3 C4 C9 C8 175.0(6)
C5 C4 C9 N1 178.9(7)
N3 C4 C9 N1 -3.3(8)
C7 C8 C9 C4 1.5(11)
C7 C8 C9 N1 179.4(7)
C2 N1 C9 C4 3.3(7)
Yb1 N1 C9 C4 -152.5(5)
C2 N1 C9 C8 -174.8(7)
Yb1 N1 C9 C8 29.4(11)
N1 C2 N10 N11 2.2(9)
N3 C2 N10 N11 -179.4(6)
N1 C2 N10 C10A -169.8(7)
N3 C2 N10 C10A 8.5(10)
C2 N10 N11 C12 -162.1(6)
C10A N10 N11 C12 9.8(10)
C2 N10 N11 Yb1 17.3(6)
C10A N10 N11 Yb1 -170.7(6)
N10 N11 C12 C13 -174.9(5)
Yb1 N11 C12 C13 5.7(9)
N11 C12 C13 C18 -160.6(6)
N11 C12 C13 C14 24.6(10)
C18 C13 C14 O14 -178.3(6)
C12 C13 C14 O14 -3.4(9)
C18 C13 C14 C15 2.0(9)
C12 C13 C14 C15 176.8(6)
C15 C14 O14 Yb2 -56.4(8)
C13 C14 O14 Yb2 123.9(5)
C15 C14 O14 Yb1 121.1(5)
C13 C14 O14 Yb1 -58.6(7)
O14 C14 C15 C16 -178.5(6)
C13 C14 C15 C16 1.3(9)
O14 C14 C15 C19 -3.4(9)
C13 C14 C15 C19 176.3(6)
C14 C15 C16 C17 -3.0(10)
C19 C15 C16 C17 -178.1(6)
C15 C16 C17 C18 1.2(11)
C15 C16 C17 C17A 180.0(7)
C16 C17 C17A C17C 143.2(8)
C18 C17 C17A C17C -38.1(11)
C16 C17 C17A C17D 14.9(12)
C18 C17 C17A C17D -166.4(8)
C16 C17 C17A C17B -99.8(9)
C18 C17 C17A C17B 78.9(9)
C16 C17 C18 C13 2.2(11)
C17A C17 C18 C13 -176.6(7)
C14 C13 C18 C17 -3.9(11)
C12 C13 C18 C17 -178.7(6)
C14 C15 C19 N20 21.0(10)
C16 C15 C19 N20 -163.8(6)
C15 C19 N20 N21 -175.2(6)
C15 C19 N20 Yb2 9.3(9)
C19 N20 N21 C23 -163.9(6)
Yb2 N20 N21 C23 12.1(6)
C19 N20 N21 C21A 5.6(9)
Yb2 N20 N21 C21A -178.4(6)
C30 N22 C23 N24 -1.4(7)
Yb2 N22 C23 N24 155.5(4)
C30 N22 C23 N21 177.9(6)
Yb2 N22 C23 N21 -25.2(8)
N20 N21 C23 N22 7.8(9)
C21A N21 C23 N22 -161.7(7)
N20 N21 C23 N24 -173.0(5)
C21A N21 C23 N24 17.6(10)
N22 C23 N24 C25 -0.1(7)
N21 C23 N24 C25 -179.4(6)
C23 N24 C25 C30 1.5(7)
C23 N24 C25 C26 -178.5(7)
C30 C25 C26 C27 1.9(11)
N24 C25 C26 C27 -178.2(7)
C25 C26 C27 C28 0.6(11)
C26 C27 C28 C29 -1.6(13)
C27 C28 C29 C30 0.2(11)
C28 C29 C30 C25 2.2(10)
C28 C29 C30 N22 -179.0(7)
N24 C25 C30 C29 176.7(6)
C26 C25 C30 C29 -3.3(11)
N24 C25 C30 N22 -2.4(7)
C26 C25 C30 N22 177.6(6)
C23 N22 C30 C29 -176.6(7)
Yb2 N22 C30 C29 32.2(10)
C23 N22 C30 C25 2.3(7)
Yb2 N22 C30 C25 -148.9(5)
