#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:06:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179557 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/26/4502665.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_4502665
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Porphyrin Framework Solids. Hybrid Supramolecular Assembly Modes of
 Tetrapyridylporphyrin and Aqua Nitrates of Lanthanoid Ions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1823
_journal_paper_doi               10.1021/cg901505m
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C40 H26 N8, H6 N3 O12 Yb, 1.5(C6 H6)'
_chemical_formula_sum            'C49 H41 N11 O12 Yb'
_chemical_formula_weight         1148.97
_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                106.426(2)
_cell_angle_beta                 90.9240(16)
_cell_angle_gamma                91.4827(11)
_cell_formula_units_Z            2
_cell_length_a                   6.3998(2)
_cell_length_b                   15.3018(4)
_cell_length_c                   27.5616(8)
_cell_measurement_reflns_used    6715
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.41
_cell_volume                     2587.26(13)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ & 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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            22791
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.8344
_exptl_absorpt_correction_T_min  0.3987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.067
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         12300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+3.5117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                9291
_reflns_number_total             12300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901505m_si_001.cif
_cod_data_source_block           6
_cod_original_cell_volume        2587.27(13)
_cod_database_code               4502665
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 0.1417(9) 0.6376(4) 0.5255(2) 0.0187(12) Uani 1 1 d .
C2 C 0.0764(11) 0.7200(5) 0.5153(2) 0.0255(14) Uani 1 1 d .
H2 H -0.0306 0.7585 0.5318 0.031 Uiso 1 1 calc R
C3 C 0.1967(10) 0.7325(4) 0.4775(2) 0.0235(13) Uani 1 1 d .
H3 H 0.1862 0.7810 0.4625 0.028 Uiso 1 1 calc R
C4 C 0.3412(10) 0.6608(4) 0.4641(2) 0.0212(13) Uani 1 1 d .
C5 C 0.5038(10) 0.6538(4) 0.4300(2) 0.0214(13) Uani 1 1 d .
C6 C 0.6656(10) 0.5906(4) 0.4223(2) 0.0215(13) Uani 1 1 d .
C7 C 0.8318(10) 0.5871(5) 0.3868(2) 0.0242(14) Uani 1 1 d .
H7 H 0.8533 0.6266 0.3661 0.029 Uiso 1 1 calc R
C8 C 0.9494(10) 0.5170(4) 0.3890(2) 0.0249(14) Uani 1 1 d .
H8 H 1.0715 0.4976 0.3703 0.030 Uiso 1 1 calc R
C9 C 0.8554(9) 0.4765(5) 0.4252(2) 0.0213(13) Uani 1 1 d .
C10 C 0.9324(10) 0.3989(4) 0.4366(2) 0.0213(13) Uani 1 1 d .
N11 N 0.3012(8) 0.6034(3) 0.49342(18) 0.0174(10) Uani 1 1 d .
H11 H 0.3670 0.5530 0.4919 0.021 Uiso 0.50 1 calc PR
N12 N 0.6852(8) 0.5237(4) 0.4455(2) 0.0214(11) Uani 1 1 d .
H12 H 0.6044 0.5130 0.4689 0.026 Uiso 0.50 1 calc PR
C13 C 0.5068(11) 0.7218(4) 0.3999(2) 0.0234(13) Uani 1 1 d .
C14 C 0.6647(11) 0.7883(5) 0.4057(3) 0.0304(15) Uani 1 1 d .
H14 H 0.7763 0.7924 0.4295 0.037 Uiso 1 1 calc R
C15 C 0.6578(12) 0.8482(5) 0.3767(3) 0.0323(16) Uani 1 1 d .
H15 H 0.7674 0.8929 0.3807 0.039 Uiso 1 1 calc R
N16 N 0.5031(9) 0.8461(4) 0.3429(2) 0.0308(13) Uani 1 1 d .
C17 C 0.3498(12) 0.7822(5) 0.3377(3) 0.0326(16) Uani 1 1 d .
H17 H 0.2377 0.7806 0.3144 0.039 Uiso 1 1 calc R
C18 C 0.3480(11) 0.7193(5) 0.3645(3) 0.0302(15) Uani 1 1 d .
H18 H 0.2386 0.6741 0.3589 0.036 Uiso 1 1 calc R
C19 C 1.0947(10) 0.3478(4) 0.4033(2) 0.0225(13) Uani 1 1 d .
C20 C 1.2907(11) 0.3332(5) 0.4213(3) 0.0278(15) Uani 1 1 d .
H20 H 1.3282 0.3585 0.4560 0.033 Uiso 1 1 calc R
C21 C 1.4327(11) 0.2811(5) 0.3880(3) 0.0307(16) Uani 1 1 d .
H21 H 1.5647 0.2704 0.4011 0.037 Uiso 1 1 calc R
N22 N 1.3912(9) 0.2459(4) 0.3386(2) 0.0271(12) Uani 1 1 d .
C23 C 1.2018(11) 0.2590(4) 0.3214(2) 0.0250(14) Uani 1 1 d .
H23 H 1.1688 0.2330 0.2864 0.030 Uiso 1 1 calc R
C24 C 1.0510(10) 0.3087(4) 0.3518(2) 0.0237(13) Uani 1 1 d .
H24 H 0.9184 0.3161 0.3378 0.028 Uiso 1 1 calc R
C25 C -0.3707(11) 0.6457(4) -0.0515(3) 0.0250(14) Uani 1 1 d .
C26 C -0.2293(11) 0.7245(5) -0.0450(3) 0.0294(15) Uani 1 1 d .
H26 H -0.2320 0.7674 -0.0640 0.035 Uiso 1 1 calc R
C27 C -0.0926(11) 0.7251(5) -0.0066(3) 0.0310(16) Uani 1 1 d .
H27 H 0.0173 0.7690 0.0061 0.037 Uiso 1 1 calc R
C28 C -0.1437(10) 0.6470(4) 0.0118(2) 0.0241(14) Uani 1 1 d .
C29 C -0.0495(11) 0.6252(4) 0.0523(2) 0.0241(13) Uani 1 1 d .
C30 C -0.1175(10) 0.5541(4) 0.0716(2) 0.0236(13) Uani 1 1 d .
C31 C -0.0089(11) 0.5272(5) 0.1114(3) 0.0285(15) Uani 1 1 d .
H31 H 0.1196 0.5529 0.1276 0.034 Uiso 1 1 calc R
C32 C -0.1217(11) 0.4595(5) 0.1214(3) 0.0291(15) Uani 1 1 d .
H32 H -0.0896 0.4292 0.1462 0.035 Uiso 1 1 calc R
C33 C -0.3018(10) 0.4415(4) 0.0872(3) 0.0242(14) Uani 1 1 d .
C34 C -0.4565(11) 0.3751(5) 0.0849(3) 0.0258(14) Uani 1 1 d .
N35 N -0.3114(9) 0.6009(4) -0.0169(2) 0.0244(12) Uani 1 1 d .
H35 H -0.3715 0.5506 -0.0136 0.029 Uiso 0.50 1 calc PR
N36 N -0.2911(8) 0.4999(4) 0.0572(2) 0.0232(11) Uani 1 1 d .
H36 H -0.3811 0.5016 0.0331 0.028 Uiso 0.50 1 calc PR
C37 C 0.1271(10) 0.6852(5) 0.0793(3) 0.0256(14) Uani 1 1 d .
C38 C 0.3021(11) 0.7028(5) 0.0537(3) 0.0290(15) Uani 1 1 d .
H38 H 0.3152 0.6725 0.0188 0.035 Uiso 1 1 calc R
C39 C 0.4576(12) 0.7647(5) 0.0792(3) 0.0358(17) Uani 1 1 d .
H39 H 0.5729 0.7775 0.0607 0.043 Uiso 1 1 calc R
N40 N 0.4512(10) 0.8068(4) 0.1286(2) 0.0338(14) Uani 1 1 d .
C41 C 0.2879(12) 0.7879(5) 0.1538(3) 0.0324(16) Uani 1 1 d .
H41 H 0.2835 0.8164 0.1891 0.039 Uiso 1 1 calc R
C42 C 0.1248(12) 0.7290(5) 0.1308(3) 0.0295(15) Uani 1 1 d .
H42 H 0.0109 0.7184 0.1503 0.035 Uiso 1 1 calc R
C43 C -0.4363(10) 0.3194(4) 0.1215(2) 0.0235(13) Uani 1 1 d .
C44 C -0.5837(13) 0.3217(6) 0.1578(3) 0.0386(19) Uani 1 1 d .
H44 H -0.7019 0.3588 0.1600 0.046 Uiso 1 1 calc R
C45 C -0.5575(14) 0.2694(6) 0.1910(3) 0.043(2) Uani 1 1 d .
H45 H -0.6634 0.2702 0.2149 0.052 Uiso 1 1 calc R
N46 N -0.3930(11) 0.2182(4) 0.1914(2) 0.0371(15) Uani 1 1 d .
C47 C -0.2508(13) 0.2162(6) 0.1559(3) 0.0406(19) Uani 1 1 d .
H47 H -0.1312 0.1804 0.1552 0.049 Uiso 1 1 calc R
C48 C -0.2700(12) 0.2635(5) 0.1205(3) 0.0362(18) Uani 1 1 d .
H48 H -0.1680 0.2576 0.0952 0.043 Uiso 1 1 calc R
Yb Yb 0.79489(4) 1.002581(19) 0.257023(11) 0.02049(11) Uani 1 1 d .
O49 O 0.6178(8) 1.1320(3) 0.26608(17) 0.0277(11) Uani 1 1 d D
H49A H 0.650 1.164 0.246 0.042 Uiso 1 1 d R
H49B H 0.536 1.161 0.290 0.042 Uiso 1 1 d R
O50 O 0.4908(7) 0.9611(3) 0.28607(18) 0.0277(11) Uani 1 1 d .
H50A H 0.4773 0.9380 0.3102 0.042 Uiso 1 1 d R
H50B H 0.3856 1.0011 0.2928 0.042 Uiso 1 1 d R
O51 O 0.6277(7) 0.9710(3) 0.17979(16) 0.0254(10) Uani 1 1 d .
H51A H 0.5351 1.0030 0.1699 0.038 Uiso 1 1 d R
H51B H 0.5723 0.9147 0.1606 0.038 Uiso 1 1 d R
N52 N 1.1127(8) 1.0425(4) 0.1949(2) 0.0259(12) Uani 1 1 d .
O53 O 1.0914(7) 0.9653(3) 0.20286(18) 0.0292(11) Uani 1 1 d .
O54 O 0.9858(7) 1.1019(3) 0.21646(17) 0.0260(10) Uani 1 1 d .
O55 O 1.2507(8) 1.0599(4) 0.1681(2) 0.0427(14) Uani 1 1 d .
N56 N 0.8801(9) 0.8200(4) 0.2544(2) 0.0295(13) Uani 1 1 d .
O57 O 0.7731(7) 0.8376(3) 0.21988(18) 0.0293(11) Uani 1 1 d .
O58 O 0.9373(8) 0.8891(3) 0.29136(18) 0.0292(11) Uani 1 1 d .
O59 O 0.9262(9) 0.7425(3) 0.2532(2) 0.0444(14) Uani 1 1 d .
N60 N 1.0176(10) 1.0791(4) 0.3495(2) 0.0297(13) Uani 1 1 d .
O61 O 1.1065(7) 1.0597(3) 0.30670(17) 0.0260(10) Uani 1 1 d .
O62 O 0.8208(7) 1.0722(3) 0.34993(18) 0.0266(10) Uani 1 1 d .
O63 O 1.1198(9) 1.1038(4) 0.3895(2) 0.0421(13) Uani 1 1 d .
C64 C 0.5698(17) 0.5133(9) 0.2704(4) 0.069(3) Uani 1 1 d .
H64 H 0.7059 0.5018 0.2809 0.083 Uiso 1 1 calc R
C65 C 0.5468(19) 0.5752(8) 0.2412(4) 0.075(4) Uani 1 1 d .
H65 H 0.6653 0.6042 0.2314 0.090 Uiso 1 1 calc R
C66 C 0.347(2) 0.5924(7) 0.2274(3) 0.062(3) Uani 1 1 d .
H66 H 0.3258 0.6356 0.2091 0.075 Uiso 1 1 calc R
C67 C 0.1785(16) 0.5467(7) 0.2403(4) 0.057(3) Uani 1 1 d .
H67 H 0.0410 0.5567 0.2299 0.069 Uiso 1 1 calc R
C68 C 0.2094(18) 0.4875(8) 0.2678(4) 0.064(3) Uani 1 1 d .
H68 H 0.0911 0.4566 0.2764 0.076 Uiso 1 1 calc R
C69 C 0.402(2) 0.4701(8) 0.2837(4) 0.064(3) Uani 1 1 d .
H69 H 0.4187 0.4290 0.3036 0.077 Uiso 1 1 calc R
C70 C 0.484(2) 0.0397(7) 0.4602(4) 0.064(3) Uani 1 1 d .
H70 H 0.4723 0.0673 0.4334 0.077 Uiso 1 1 calc R
C71 C 0.3084(18) 0.0037(7) 0.4768(4) 0.065(3) Uani 1 1 d .
H71 H 0.1760 0.0050 0.4610 0.079 Uiso 1 1 calc R
C72 C 0.673(2) 0.0354(7) 0.4825(4) 0.068(3) Uani 1 1 d .
H72 H 0.7949 0.0589 0.4706 0.082 Uiso 1 1 calc R
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
N11 C1 C10 125.4(6) . 2_666
N11 C1 C2 107.8(5) . .
C10 C1 C2 126.6(6) 2_666 .
C3 C2 C1 107.0(6) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
C2 C3 C4 108.8(6) . .
C2 C3 H3 125.6 . .
C4 C3 H3 125.6 . .
N11 C4 C5 126.2(6) . .
N11 C4 C3 107.5(5) . .
C5 C4 C3 126.2(6) . .
C4 C5 C6 126.2(6) . .
C4 C5 C13 116.1(5) . .
C6 C5 C13 117.6(6) . .
N12 C6 C5 125.5(6) . .
N12 C6 C7 110.6(6) . .
C5 C6 C7 123.9(6) . .
C8 C7 C6 106.3(6) . .
C8 C7 H7 126.8 . .
C6 C7 H7 126.8 . .
C7 C8 C9 107.0(6) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N12 C9 C10 126.2(6) . .
N12 C9 C8 110.2(6) . .
C10 C9 C8 123.6(6) . .
C1 C10 C9 125.5(6) 2_666 .
C1 C10 C19 117.2(6) 2_666 .
C9 C10 C19 117.2(5) . .
C4 N11 C1 108.9(5) . .
C4 N11 H11 125.5 . .
C1 N11 H11 125.5 . .
C6 N12 C9 105.8(5) . .
C6 N12 H12 127.1 . .
C9 N12 H12 127.1 . .
C18 C13 C14 117.7(6) . .
C18 C13 C5 119.9(6) . .
C14 C13 C5 122.4(6) . .
C15 C14 C13 119.3(7) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
N16 C15 C14 123.0(7) . .
N16 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
C15 N16 C17 117.5(6) . .
N16 C17 C18 122.9(7) . .
N16 C17 H17 118.6 . .
C18 C17 H17 118.6 . .
C17 C18 C13 119.7(7) . .
C17 C18 H18 120.1 . .
C13 C18 H18 120.1 . .
C20 C19 C24 116.9(6) . .
C20 C19 C10 122.8(6) . .
C24 C19 C10 120.2(6) . .
C19 C20 C21 119.7(6) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
N22 C21 C20 122.9(7) . .
N22 C21 H21 118.5 . .
C20 C21 H21 118.5 . .
C21 N22 C23 117.4(6) . .
N22 C23 C24 123.3(6) . .
N22 C23 H23 118.4 . .
C24 C23 H23 118.4 . .
C23 C24 C19 119.7(6) . .
C23 C24 H24 120.1 . .
C19 C24 H24 120.1 . .
N35 C25 C34 127.3(6) . 2_465
N35 C25 C26 107.8(6) . .
C34 C25 C26 124.7(6) 2_465 .
C27 C26 C25 107.2(6) . .
C27 C26 H26 126.4 . .
C25 C26 H26 126.4 . .
C26 C27 C28 108.2(6) . .
C26 C27 H27 125.9 . .
C28 C27 H27 125.9 . .
N35 C28 C29 125.8(6) . .
N35 C28 C27 107.3(6) . .
C29 C28 C27 126.8(6) . .
C28 C29 C30 124.7(6) . .
C28 C29 C37 117.5(6) . .
C30 C29 C37 117.7(6) . .
N36 C30 C29 127.0(6) . .
N36 C30 C31 108.7(6) . .
C29 C30 C31 124.3(6) . .
C32 C31 C30 108.0(6) . .
C32 C31 H31 126.0 . .
C30 C31 H31 126.0 . .
C31 C32 C33 106.8(6) . .
C31 C32 H32 126.6 . .
C33 C32 H32 126.6 . .
N36 C33 C34 126.4(6) . .
N36 C33 C32 108.7(6) . .
C34 C33 C32 124.9(6) . .
C33 C34 C25 126.4(6) . 2_465
C33 C34 C43 117.1(6) . .
C25 C34 C43 116.5(6) 2_465 .
C25 N35 C28 109.4(5) . .
C25 N35 H35 125.3 . .
C28 N35 H35 125.3 . .
C30 N36 C33 107.8(5) . .
C30 N36 H36 126.1 . .
C33 N36 H36 126.1 . .
C42 C37 C38 116.2(6) . .
C42 C37 C29 122.2(6) . .
C38 C37 C29 121.5(6) . .
C39 C38 C37 120.2(7) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
N40 C39 C38 122.5(7) . .
N40 C39 H39 118.8 . .
C38 C39 H39 118.8 . .
C39 N40 C41 117.7(7) . .
N40 C41 C42 123.1(7) . .
N40 C41 H41 118.4 . .
C42 C41 H41 118.4 . .
C41 C42 C37 120.1(7) . .
C41 C42 H42 119.9 . .
C37 C42 H42 119.9 . .
C44 C43 C48 116.9(6) . .
C44 C43 C34 121.4(6) . .
C48 C43 C34 121.7(6) . .
C43 C44 C45 119.3(7) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
N46 C45 C44 123.9(7) . .
N46 C45 H45 118.0 . .
C44 C45 H45 118.0 . .
C45 N46 C47 116.3(6) . .
N46 C47 C48 123.1(7) . .
N46 C47 H47 118.4 . .
C48 C47 H47 118.4 . .
C43 C48 C47 120.4(7) . .
C43 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
O50 Yb O49 80.45(17) . .
O50 Yb O51 86.48(17) . .
O49 Yb O51 79.35(17) . .
O50 Yb O58 83.68(16) . .
O49 Yb O58 150.87(17) . .
O51 Yb O58 123.96(16) . .
O50 Yb O61 126.14(16) . .
O49 Yb O61 101.42(17) . .
O51 Yb O61 147.26(16) . .
O58 Yb O61 69.05(16) . .
O50 Yb O53 150.27(18) . .
O49 Yb O53 122.42(16) . .
O51 Yb O53 80.37(16) . .
O58 Yb O53 81.85(16) . .
O61 Yb O53 71.63(16) . .
O50 Yb O54 149.16(16) . .
O49 Yb O54 70.73(17) . .
O51 Yb O54 77.79(16) . .
O58 Yb O54 127.08(16) . .
O61 Yb O54 71.86(15) . .
O53 Yb O54 52.46(16) . .
O50 Yb O57 76.55(17) . .
O49 Yb O57 143.39(18) . .
O51 Yb O57 71.23(16) . .
O58 Yb O57 52.81(16) . .
O61 Yb O57 115.13(16) . .
O53 Yb O57 74.01(16) . .
O54 Yb O57 121.55(16) . .
O50 Yb O62 75.49(16) . .
O49 Yb O62 78.47(15) . .
O51 Yb O62 153.38(15) . .
O58 Yb O62 73.96(15) . .
O61 Yb O62 53.07(15) . .
O53 Yb O62 124.35(16) . .
O54 Yb O62 108.22(16) . .
O57 Yb O62 121.63(15) . .
O50 Yb N60 100.26(18) . .
O49 Yb N60 91.50(17) . .
O51 Yb N60 167.65(16) . .
O58 Yb N60 67.47(16) . .
O61 Yb N60 26.74(16) . .
O53 Yb N60 97.95(17) . .
O54 Yb N60 91.44(17) . .
O57 Yb N60 120.26(16) . .
O62 Yb N60 26.44(16) . .
O50 Yb N52 164.15(17) . .
O49 Yb N52 96.55(17) . .
O51 Yb N52 77.67(16) . .
O58 Yb N52 104.98(16) . .
O61 Yb N52 69.70(15) . .
O53 Yb N52 26.25(16) . .
O54 Yb N52 26.21(16) . .
O57 Yb N52 97.90(17) . .
O62 Yb N52 119.39(16) . .
N60 Yb N52 95.36(17) . .
O50 Yb N56 79.83(17) . .
O49 Yb N56 160.17(19) . .
O51 Yb N56 97.31(17) . .
O58 Yb N56 26.66(16) . .
O61 Yb N56 91.93(16) . .
O53 Yb N56 75.60(17) . .
O54 Yb N56 128.03(16) . .
O57 Yb N56 26.18(16) . .
O62 Yb N56 98.55(16) . .
N60 Yb N56 94.07(17) . .
N52 Yb N56 101.85(17) . .
O50 Yb H49B 70.8 . .
O49 Yb H49B 12.9 . .
O51 Yb H49B 87.6 . .
O58 Yb H49B 138.4 . .
O61 Yb H49B 99.9 . .
O53 Yb H49B 134.4 . .
O54 Yb H49B 82.0 . .
O57 Yb H49B 142.0 . .
O62 Yb H49B 68.2 . .
N60 Yb H49B 84.9 . .
N52 Yb H49B 108.2 . .
N56 Yb H49B 149.9 . .
Yb O49 H49A 116 . .
Yb O49 H49B 132 . .
H49A O49 H49B 112 . .
Yb O50 H50A 126.4 . .
Yb O50 H50B 119.2 . .
H50A O50 H50B 99.7 . .
Yb O51 H51A 127.9 . .
Yb O51 H51B 126.9 . .
H51A O51 H51B 95.4 . .
O55 N52 O54 121.1(6) . .
O55 N52 O53 122.5(6) . .
O54 N52 O53 116.4(5) . .
O55 N52 Yb 179.9(7) . .
O54 N52 Yb 58.8(3) . .
O53 N52 Yb 57.6(3) . .
N52 O53 Yb 96.2(4) . .
N52 O54 Yb 95.0(4) . .
O59 N56 O57 122.5(6) . .
O59 N56 O58 122.0(6) . .
O57 N56 O58 115.5(5) . .
O59 N56 Yb 177.1(5) . .
O57 N56 Yb 58.8(3) . .
O58 N56 Yb 56.8(3) . .
N56 O57 Yb 95.0(4) . .
N56 O58 Yb 96.6(4) . .
O63 N60 O62 120.4(6) . .
O63 N60 O61 121.4(6) . .
O62 N60 O61 118.2(6) . .
O63 N60 Yb 173.7(5) . .
O62 N60 Yb 61.1(3) . .
O61 N60 Yb 57.5(3) . .
N60 O61 Yb 95.7(4) . .
N60 O62 Yb 92.4(4) . .
C69 C64 C65 121.5(10) . .
C69 C64 H64 119.2 . .
C65 C64 H64 119.2 . .
C66 C65 C64 118.1(10) . .
C66 C65 H65 121.0 . .
C64 C65 H65 121.0 . .
C65 C66 C67 119.8(10) . .
C65 C66 H66 120.1 . .
C67 C66 H66 120.1 . .
C68 C67 C66 119.7(10) . .
C68 C67 H67 120.2 . .
C66 C67 H67 120.2 . .
C69 C68 C67 123.0(11) . .
C69 C68 H68 118.5 . .
C67 C68 H68 118.5 . .
C64 C69 C68 117.9(10) . .
C64 C69 H69 121.1 . .
C68 C69 H69 121.1 . .
C72 C70 C71 119.4(10) . .
C72 C70 H70 120.3 . .
C71 C70 H70 120.3 . .
C70 C71 C72 119.8(10) . 2_656
C70 C71 H71 120.1 . .
C72 C71 H71 120.1 2_656 .
C70 C72 C71 120.8(11) . 2_656
C70 C72 H72 119.6 . .
C71 C72 H72 119.6 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N11 1.375(8) .
C1 C10 1.400(8) 2_666
C1 C2 1.438(9) .
C2 C3 1.357(9) .
C2 H2 0.9500 .
C3 C4 1.424(9) .
C3 H3 0.9500 .
C4 N11 1.373(8) .
C4 C5 1.399(9) .
C5 C6 1.413(9) .
C5 C13 1.504(9) .
C6 N12 1.361(8) .
C6 C7 1.448(9) .
C7 C8 1.341(9) .
C7 H7 0.9500 .
C8 C9 1.445(9) .
C8 H8 0.9500 .
C9 N12 1.362(8) .
C9 C10 1.411(9) .
C10 C1 1.400(8) 2_666
C10 C19 1.483(9) .
N11 H11 0.8800 .
N12 H12 0.8800 .
C13 C18 1.389(9) .
C13 C14 1.389(10) .
C14 C15 1.379(10) .
C14 H14 0.9500 .
C15 N16 1.342(9) .
C15 H15 0.9500 .
N16 C17 1.344(9) .
C17 C18 1.369(10) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.387(9) .
C19 C24 1.395(9) .
C20 C21 1.398(9) .
C20 H20 0.9500 .
C21 N22 1.334(9) .
C21 H21 0.9500 .
N22 C23 1.335(9) .
C23 C24 1.385(9) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 N35 1.377(8) .
C25 C34 1.400(9) 2_465
C25 C26 1.455(10) .
C26 C27 1.360(10) .
C26 H26 0.9500 .
C27 C28 1.454(9) .
C27 H27 0.9500 .
C28 N35 1.375(9) .
C28 C29 1.387(9) .
C29 C30 1.402(9) .
C29 C37 1.486(10) .
C30 N36 1.353(8) .
C30 C31 1.450(9) .
C31 C32 1.341(10) .
C31 H31 0.9500 .
C32 C33 1.447(9) .
C32 H32 0.9500 .
C33 N36 1.379(8) .
C33 C34 1.388(10) .
C34 C25 1.400(9) 2_465
C34 C43 1.499(9) .
N35 H35 0.8800 .
N36 H36 0.8800 .
C37 C42 1.389(9) .
C37 C38 1.393(9) .
C38 C39 1.390(10) .
C38 H38 0.9500 .
C39 N40 1.333(9) .
C39 H39 0.9500 .
N40 C41 1.332(10) .
C41 C42 1.382(10) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.379(9) .
C43 C48 1.378(10) .
C44 C45 1.388(10) .
C44 H44 0.9500 .
C45 N46 1.330(10) .
C45 H45 0.9500 .
N46 C47 1.341(10) .
C47 C48 1.376(10) .
C47 H47 0.9500 .
C48 H48 0.9500 .
Yb O50 2.260(4) .
Yb O49 2.262(4) .
Yb O51 2.286(4) .
Yb O58 2.392(5) .
Yb O61 2.400(5) .
Yb O53 2.413(5) .
Yb O54 2.441(4) .
Yb O57 2.440(5) .
Yb O62 2.481(5) .
Yb N60 2.831(6) .
Yb N52 2.842(6) .
Yb N56 2.841(6) .
O49 H49A 0.870 .
O49 H49B 0.870 .
O50 H50A 0.8416 .
O50 H50B 0.9075 .
O51 H51A 0.8661 .
O51 H51B 0.9321 .
N52 O55 1.232(7) .
N52 O54 1.260(7) .
N52 O53 1.265(7) .
N56 O59 1.221(7) .
N56 O57 1.258(7) .
N56 O58 1.283(7) .
N60 O63 1.229(8) .
N60 O62 1.262(7) .
N60 O61 1.280(7) .
C64 C69 1.355(16) .
C64 C65 1.414(16) .
C64 H64 0.9500 .
C65 C66 1.382(16) .
C65 H65 0.9500 .
C66 C67 1.374(15) .
C66 H66 0.9500 .
C67 C68 1.352(15) .
C67 H67 0.9500 .
C68 C69 1.361(15) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 C72 1.364(15) .
C70 C71 1.377(16) .
C70 H70 0.9500 .
C71 C72 1.418(15) 2_656
C71 H71 0.9500 .
C72 C71 1.418(15) 2_656
C72 H72 0.9500 .
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
O49 H49A N46 0.87 1.92 2.741(7) 156 1_665
O49 H49B N22 0.87 1.86 2.718(7) 168 1_465
O50 H50A N16 0.84 1.88 2.667(7) 155 .
O50 H50B O61 0.91 2.01 2.898(6) 165 1_455
O51 H51B N40 0.93 1.79 2.717(8) 175 .
O51 H51A O55 0.87 2.04 2.858(7) 156 1_455
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.030 0.000 0.000 226 50 ' '
2 0.375 0.340 0.845 8 1 ' '
3 0.625 0.660 0.155 8 1 ' '
