#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005630.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_7005630
loop_
_publ_author_name
'Lipstman, Sophia'
'Muniappan, Sankar'
'George, Sumod'
'Goldberg, Israel'
_publ_section_title
;
 Framework coordination polymers of tetra(4-carboxyphenyl)porphyrin and
 lanthanide ions in crystalline solids.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3273
_journal_page_last               3281
_journal_paper_doi               10.1039/b703698a
_journal_year                    2007
_chemical_formula_moiety         'C51 H33 N5 O10 Yb'
_chemical_formula_sum            'C51 H33 N5 O10 Yb'
_chemical_formula_weight         1048.86
_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                100.1278(9)
_cell_angle_beta                 95.4584(8)
_cell_angle_gamma                102.206(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7631(2)
_cell_length_b                   15.9735(4)
_cell_length_c                   19.0533(6)
_cell_measurement_reflns_used    7710
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.40
_cell_volume                     2541.75(12)
_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    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7 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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22843
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_T_max  0.7623
_exptl_absorpt_correction_T_min  0.5541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.318
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     616
_refine_ls_number_reflns         11868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                9223
_reflns_number_total             11868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703698a.txt
_cod_data_source_block           Compound-9
_cod_database_code               7005630
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.169527(19) -0.056160(12) -0.030078(10) 0.01459(7) Uani 1 1 d . . .
C1 C 1.0074(5) 0.7388(3) 0.5112(2) 0.0222(10) Uani 1 1 d . . .
C2 C 1.0665(6) 0.8244(3) 0.4969(3) 0.0296(11) Uani 1 1 d . . .
H2 H 1.1223 0.8749 0.5311 0.036 Uiso 1 1 calc R . .
C3 C 1.0276(6) 0.8194(3) 0.4252(3) 0.0289(11) Uani 1 1 d . . .
H3 H 1.0529 0.8657 0.4000 0.035 Uiso 1 1 calc R . .
C4 C 0.9419(5) 0.7320(3) 0.3946(3) 0.0229(10) Uani 1 1 d . . .
C5 C 0.8873(5) 0.6987(3) 0.3216(2) 0.0196(9) Uani 1 1 d . . .
C6 C 0.8016(5) 0.6132(3) 0.2919(2) 0.0193(9) Uani 1 1 d . . .
C7 C 0.7446(5) 0.5793(3) 0.2170(2) 0.0235(10) Uani 1 1 d . . .
H7 H 0.7653 0.6091 0.1788 0.028 Uiso 1 1 calc R . .
C8 C 0.6565(6) 0.4975(3) 0.2106(3) 0.0249(10) Uani 1 1 d . . .
H8 H 0.6038 0.4591 0.1672 0.030 Uiso 1 1 calc R . .
C9 C 0.6573(5) 0.4794(3) 0.2826(2) 0.0183(9) Uani 1 1 d . . .
C10 C 0.5647(5) 0.4048(3) 0.3000(2) 0.0183(9) Uani 1 1 d . . .
C11 C 0.5514(5) 0.3896(3) 0.3692(2) 0.0203(9) Uani 1 1 d . . .
C12 C 0.4488(6) 0.3165(3) 0.3880(3) 0.0274(11) Uani 1 1 d . . .
H12 H 0.3735 0.2713 0.3555 0.033 Uiso 1 1 calc R . .
C13 C 0.4786(6) 0.3233(3) 0.4604(3) 0.0268(11) Uani 1 1 d . . .
H13 H 0.4251 0.2854 0.4881 0.032 Uiso 1 1 calc R . .
C14 C 0.6065(5) 0.3987(3) 0.4872(3) 0.0219(10) Uani 1 1 d . . .
C15 C 0.6886(5) 0.4241(3) 0.5572(2) 0.0199(9) Uani 1 1 d . . .
C16 C 0.8080(5) 0.4988(3) 0.5822(2) 0.0202(9) Uani 1 1 d . . .
C17 C 0.9094(5) 0.5211(3) 0.6512(3) 0.0245(10) Uani 1 1 d . . .
H17 H 0.9103 0.4854 0.6861 0.029 Uiso 1 1 calc R . .
C18 C 1.0007(5) 0.6010(3) 0.6564(2) 0.0237(10) Uani 1 1 d . . .
H18 H 1.0771 0.6325 0.6962 0.028 Uiso 1 1 calc R . .
C19 C 0.9629(5) 0.6309(3) 0.5909(2) 0.0207(10) Uani 1 1 d . . .
C20 C 1.0280(5) 0.7140(3) 0.5779(2) 0.0194(9) Uani 1 1 d . . .
N21 N 0.9287(4) 0.6851(3) 0.44827(19) 0.0203(8) Uani 1 1 d . . .
H21 H 0.8785 0.6300 0.4432 0.024 Uiso 1 1 calc R . .
N22 N 0.7478(4) 0.5509(2) 0.3311(2) 0.0174(8) Uani 1 1 d . . .
N23 N 0.6430(4) 0.4391(3) 0.4312(2) 0.0200(8) Uani 1 1 d . . .
H23 H 0.7133 0.4884 0.4344 0.024 Uiso 1 1 calc R . .
N24 N 0.8496(4) 0.5666(3) 0.5459(2) 0.0213(8) Uani 1 1 d . . .
C25 C 0.9217(5) 0.7597(3) 0.2699(2) 0.0192(9) Uani 1 1 d . . .
C26 C 0.8385(5) 0.8245(3) 0.2671(3) 0.0229(10) Uani 1 1 d . . .
H26 H 0.7645 0.8322 0.2996 0.028 Uiso 1 1 calc R . .
C27 C 0.8631(5) 0.8781(3) 0.2169(3) 0.0260(11) Uani 1 1 d . . .
H27 H 0.8053 0.9219 0.2149 0.031 Uiso 1 1 calc R . .
C28 C 0.9726(5) 0.8673(3) 0.1697(2) 0.0182(9) Uani 1 1 d . . .
C29 C 1.0587(5) 0.8041(3) 0.1746(2) 0.0219(10) Uani 1 1 d . . .
H29 H 1.1364 0.7977 0.1437 0.026 Uiso 1 1 calc R . .
C30 C 1.0323(5) 0.7510(3) 0.2235(3) 0.0236(10) Uani 1 1 d . . .
H30 H 1.0907 0.7075 0.2255 0.028 Uiso 1 1 calc R . .
C31 C 0.9909(5) 0.9202(3) 0.1119(2) 0.0156(9) Uani 1 1 d . . .
O32 O 1.1020(3) 0.9135(2) 0.07479(16) 0.0183(7) Uani 1 1 d . . .
O33 O 0.8928(3) 0.9658(2) 0.10291(16) 0.0194(7) Uani 1 1 d . . .
C34 C 0.4774(5) 0.3336(3) 0.2383(2) 0.0202(9) Uani 1 1 d . . .
C35 C 0.5624(5) 0.2862(3) 0.1952(3) 0.0216(10) Uani 1 1 d . . .
H35 H 0.6743 0.3009 0.2041 0.026 Uiso 1 1 calc R . .
C36 C 0.4854(5) 0.2184(3) 0.1399(2) 0.0181(9) Uani 1 1 d . . .
H36 H 0.5451 0.1863 0.1113 0.022 Uiso 1 1 d R . .
C37 C 0.3230(5) 0.1959(3) 0.1254(2) 0.0161(9) Uani 1 1 d . . .
C38 C 0.2380(5) 0.2451(3) 0.1667(2) 0.0210(10) Uani 1 1 d . . .
H38 H 0.1262 0.2316 0.1566 0.025 Uiso 1 1 calc R . .
C39 C 0.3141(5) 0.3131(3) 0.2221(3) 0.0240(10) Uani 1 1 d . . .
H39 H 0.2544 0.3464 0.2496 0.029 Uiso 1 1 calc R . .
C40 C 0.2434(4) 0.1181(3) 0.0680(2) 0.0153(9) Uani 1 1 d . . .
O41 O 0.0935(3) 0.0953(2) 0.05761(17) 0.0201(7) Uani 1 1 d . . .
O42 O 0.3242(3) 0.0760(2) 0.03201(16) 0.0185(7) Uani 1 1 d . . .
C43 C 0.6491(5) 0.3636(3) 0.6084(3) 0.0214(10) Uani 1 1 d . . .
C44 C 0.6113(5) 0.3951(3) 0.6758(3) 0.0247(10) Uani 1 1 d . . .
H44 H 0.6054 0.4544 0.6890 0.030 Uiso 1 1 calc R . .
C45 C 0.5819(5) 0.3385(4) 0.7243(3) 0.0293(11) Uani 1 1 d . . .
H45 H 0.5567 0.3599 0.7705 0.035 Uiso 1 1 calc R . .
C46 C 0.5893(5) 0.2513(3) 0.7052(3) 0.0249(10) Uani 1 1 d . . .
C47 C 0.6243(6) 0.2203(3) 0.6382(3) 0.0306(11) Uani 1 1 d . . .
H47 H 0.6282 0.1607 0.6248 0.037 Uiso 1 1 calc R . .
C48 C 0.6541(6) 0.2757(3) 0.5899(3) 0.0305(11) Uani 1 1 d . . .
H48 H 0.6783 0.2534 0.5438 0.037 Uiso 1 1 calc R . .
C49 C 0.5632(5) 0.1951(4) 0.7597(3) 0.0275(11) Uani 1 1 d . . .
O50 O 0.5667(4) 0.2244(3) 0.82314(19) 0.0355(9) Uani 1 1 d . . .
O51 O 0.5406(4) 0.1105(2) 0.73265(19) 0.0335(9) Uani 1 1 d . . .
C52 C 1.1204(5) 0.7810(3) 0.6407(2) 0.0188(9) Uani 1 1 d . . .
C53 C 1.2786(5) 0.8210(3) 0.6426(2) 0.0245(10) Uani 1 1 d . . .
H53 H 1.3300 0.8079 0.6017 0.029 Uiso 1 1 calc R . .
C54 C 1.3623(5) 0.8799(3) 0.7036(3) 0.0250(11) Uani 1 1 d . . .
H54 H 1.4702 0.9066 0.7040 0.030 Uiso 1 1 calc R . .
C55 C 1.2892(5) 0.8998(3) 0.7636(2) 0.0196(9) Uani 1 1 d . . .
C56 C 1.1295(5) 0.8622(3) 0.7609(2) 0.0260(11) Uani 1 1 d . . .
H56 H 1.0775 0.8766 0.8013 0.031 Uiso 1 1 calc R . .
C57 C 1.0465(5) 0.8044(4) 0.7003(3) 0.0284(11) Uani 1 1 d . . .
H57 H 0.9373 0.7801 0.6992 0.034 Uiso 1 1 calc R . .
C58 C 1.3810(5) 0.9566(3) 0.8318(2) 0.0153(9) Uani 1 1 d . . .
O59 O 1.5019(3) 1.0145(2) 0.83001(17) 0.0231(7) Uani 1 1 d . . .
O60 O 1.3335(3) 0.9423(2) 0.89010(15) 0.0157(6) Uani 1 1 d . . .
O61 O 0.3873(3) -0.0917(2) 0.02818(16) 0.0177(6) Uani 1 1 d . . .
O62 O 0.1231(4) -0.2070(2) -0.06814(19) 0.0253(7) Uani 1 1 d . B .
C63 C 0.1590(8) -0.2568(5) -0.0295(5) 0.072(3) Uani 1 1 d . . .
H63 H 0.2413 -0.2293 0.0090 0.087 Uiso 1 1 calc R A 1
N64A N 0.1063(15) -0.3370(9) -0.0319(7) 0.068(3) Uiso 0.50 1 d P B 1
C65A C 0.0273(17) -0.3870(10) -0.1018(8) 0.061(4) Uiso 0.50 1 d P B 1
H65A H -0.0871 -0.3981 -0.1019 0.091 Uiso 0.50 1 calc PR B 1
H65B H 0.0589 -0.4427 -0.1117 0.091 Uiso 0.50 1 calc PR B 1
H65C H 0.0568 -0.3537 -0.1390 0.091 Uiso 0.50 1 calc PR B 1
C66A C 0.123(2) -0.3842(16) 0.0296(12) 0.105(7) Uiso 0.50 1 d P B 1
H66A H 0.2055 -0.3476 0.0675 0.158 Uiso 0.50 1 calc PR B 1
H66B H 0.1516 -0.4395 0.0120 0.158 Uiso 0.50 1 calc PR B 1
H66C H 0.0228 -0.3961 0.0489 0.158 Uiso 0.50 1 calc PR B 1
N64B N 0.1362(13) -0.3464(8) -0.0683(6) 0.056(3) Uiso 0.50 1 d P B 2
C65B C 0.0389(13) -0.3820(8) -0.1428(6) 0.037(3) Uiso 0.50 1 d P B 2
H65D H -0.0689 -0.4101 -0.1374 0.056 Uiso 0.50 1 calc PR B 2
H65E H 0.0867 -0.4248 -0.1706 0.056 Uiso 0.50 1 calc PR B 2
H65F H 0.0367 -0.3337 -0.1680 0.056 Uiso 0.50 1 calc PR B 2
C66B C 0.211(2) -0.4027(14) -0.0242(11) 0.093(6) Uiso 0.50 1 d P B 2
H66D H 0.3069 -0.4128 -0.0429 0.140 Uiso 0.50 1 calc PR B 2
H66E H 0.1359 -0.4588 -0.0277 0.140 Uiso 0.50 1 calc PR B 2
H66F H 0.2365 -0.3723 0.0263 0.140 Uiso 0.50 1 calc PR B 2
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
_geom_angle_publ_flag
O60 Yb O32 149.16(11) 1_444 1_445 ?
O60 Yb O41 124.10(11) 1_444 2 ?
O32 Yb O41 79.81(11) 1_445 2 ?
O60 Yb O33 74.43(11) 1_444 2_665 ?
O32 Yb O33 135.16(11) 1_445 2_665 ?
O41 Yb O33 74.52(11) 2 2_665 ?
O60 Yb O42 89.24(11) 1_444 . ?
O32 Yb O42 88.78(11) 1_445 . ?
O41 Yb O42 128.41(11) 2 . ?
O33 Yb O42 79.58(11) 2_665 . ?
O60 Yb O62 82.11(12) 1_444 . ?
O32 Yb O62 85.19(12) 1_445 . ?
O41 Yb O62 77.64(12) 2 . ?
O33 Yb O62 123.12(12) 2_665 . ?
O42 Yb O62 151.66(11) . . ?
O60 Yb O61 76.14(10) 1_444 . ?
O32 Yb O61 73.59(10) 1_445 . ?
O41 Yb O61 144.00(11) 2 . ?
O33 Yb O61 141.24(10) 2_665 . ?
O42 Yb O61 75.35(11) . . ?
O62 Yb O61 76.38(11) . . ?
O60 Yb O41 128.24(10) 1_444 . ?
O32 Yb O41 69.39(10) 1_445 . ?
O41 Yb O41 81.44(11) 2 . ?
O33 Yb O41 70.88(10) 2_665 . ?
O42 Yb O41 47.84(9) . . ?
O62 Yb O41 149.53(10) . . ?
O61 Yb O41 110.39(10) . . ?
O60 Yb C40 110.05(11) 1_444 . ?
O32 Yb C40 76.27(12) 1_445 . ?
O41 Yb C40 106.27(11) 2 . ?
O33 Yb C40 76.52(12) 2_665 . ?
O42 Yb C40 23.19(10) . . ?
O62 Yb C40 159.83(12) . . ?
O61 Yb C40 90.65(11) . . ?
O41 Yb C40 24.91(10) . . ?
O60 Yb C63 89.77(18) 1_444 . ?
O32 Yb C63 70.67(19) 1_445 . ?
O41 Yb C63 87.27(15) 2 . ?
O33 Yb C63 141.99(19) 2_665 . ?
O42 Yb C63 135.61(17) . . ?
O62 Yb C63 18.88(19) . . ?
O61 Yb C63 61.40(16) . . ?
O41 Yb C63 139.79(18) . . ?
C40 Yb C63 141.33(19) . . ?
O60 Yb Yb 141.10(8) 1_444 2 ?
O32 Yb Yb 68.78(8) 1_445 2 ?
O41 Yb Yb 47.22(9) 2 2 ?
O33 Yb Yb 66.74(7) 2_665 2 ?
O42 Yb Yb 81.67(7) . 2 ?
O62 Yb Yb 121.20(8) . 2 ?
O61 Yb Yb 135.94(8) . 2 ?
O41 Yb Yb 34.22(6) . 2 ?
C40 Yb Yb 59.08(8) . 2 ?
C63 Yb Yb 122.66(14) . 2 ?
N21 C1 C20 125.6(4) . . ?
N21 C1 C2 108.4(4) . . ?
C20 C1 C2 126.0(4) . . ?
C3 C2 C1 107.1(5) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.7(4) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N21 C4 C5 125.6(4) . . ?
N21 C4 C3 108.6(4) . . ?
C5 C4 C3 125.7(4) . . ?
C6 C5 C4 125.5(4) . . ?
C6 C5 C25 116.7(4) . . ?
C4 C5 C25 117.7(4) . . ?
N22 C6 C5 124.9(4) . . ?
N22 C6 C7 109.4(4) . . ?
C5 C6 C7 125.5(4) . . ?
C8 C7 C6 107.8(4) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 106.9(4) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N22 C9 C10 125.8(4) . . ?
N22 C9 C8 109.2(4) . . ?
C10 C9 C8 124.6(4) . . ?
C11 C10 C9 125.8(4) . . ?
C11 C10 C34 117.2(4) . . ?
C9 C10 C34 116.9(4) . . ?
N23 C11 C10 125.5(4) . . ?
N23 C11 C12 107.9(4) . . ?
C10 C11 C12 126.4(4) . . ?
C13 C12 C11 108.0(4) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
C12 C13 C14 107.0(4) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N23 C14 C15 124.9(4) . . ?
N23 C14 C13 108.4(4) . . ?
C15 C14 C13 126.6(4) . . ?
C16 C15 C14 125.3(4) . . ?
C16 C15 C43 117.3(4) . . ?
C14 C15 C43 117.4(4) . . ?
C15 C16 N24 125.6(4) . . ?
C15 C16 C17 126.4(4) . . ?
N24 C16 C17 107.9(4) . . ?
C18 C17 C16 107.5(4) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 C19 108.0(4) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
N24 C19 C20 126.2(4) . . ?
N24 C19 C18 108.8(4) . . ?
C20 C19 C18 124.9(4) . . ?
C19 C20 C1 124.7(4) . . ?
C19 C20 C52 116.9(4) . . ?
C1 C20 C52 118.4(4) . . ?
C1 N21 C4 108.1(4) . . ?
C1 N21 H21 126.0 . . ?
C4 N21 H21 126.0 . . ?
C9 N22 C6 106.6(4) . . ?
C14 N23 C11 108.5(4) . . ?
C14 N23 H23 125.8 . . ?
C11 N23 H23 125.8 . . ?
C19 N24 C16 107.6(4) . . ?
C30 C25 C26 118.9(4) . . ?
C30 C25 C5 121.2(4) . . ?
C26 C25 C5 119.9(4) . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 C31 120.1(4) . . ?
C29 C28 C31 120.6(4) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 121.1(4) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
O33 C31 O32 125.2(4) . . ?
O33 C31 C28 117.5(4) . . ?
O32 C31 C28 117.2(4) . . ?
C31 O32 Yb 137.6(3) . 1_665 ?
C31 O33 Yb 140.2(3) . 2_665 ?
C39 C34 C35 118.4(4) . . ?
C39 C34 C10 122.5(4) . . ?
C35 C34 C10 119.0(4) . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 118.5(4) . . ?
C36 C37 C40 119.5(4) . . ?
C38 C37 C40 121.9(4) . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 120.7(5) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
O42 C40 O41 121.2(4) . . ?
O42 C40 C37 119.8(3) . . ?
O41 C40 C37 119.0(4) . . ?
O42 C40 Yb 46.6(2) . . ?
O41 C40 Yb 75.5(2) . . ?
C37 C40 Yb 162.5(3) . . ?
C40 O41 Yb 175.4(3) . 2 ?
C40 O41 Yb 79.6(3) . . ?
Yb O41 Yb 98.56(11) 2 . ?
C40 O42 Yb 110.2(2) . . ?
C44 C43 C48 119.0(4) . . ?
C44 C43 C15 120.3(4) . . ?
C48 C43 C15 120.7(4) . . ?
C43 C44 C45 119.5(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.6(5) . . ?
C47 C46 C49 122.1(5) . . ?
C45 C46 C49 118.3(5) . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 120.9(5) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
O50 C49 O51 123.2(5) . . ?
O50 C49 C46 123.1(5) . . ?
O51 C49 C46 113.7(4) . . ?
C53 C52 C57 118.2(4) . . ?
C53 C52 C20 122.7(4) . . ?
C57 C52 C20 119.0(4) . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.0(4) . . ?
C54 C55 C58 120.9(4) . . ?
C56 C55 C58 120.0(4) . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C52 120.9(4) . . ?
C56 C57 H57 119.5 . . ?
C52 C57 H57 119.5 . . ?
O59 C58 O60 122.5(4) . . ?
O59 C58 C55 120.4(4) . . ?
O60 C58 C55 117.1(4) . . ?
C58 O60 Yb 153.8(3) . 1_666 ?
C63 O62 Yb 123.8(5) . . ?
O62 C63 N64A 131.8(10) . . ?
O62 C63 N64B 113.1(9) . . ?
N64A C63 N64B 31.8(7) . . ?
O62 C63 Yb 37.3(3) . . ?
N64A C63 Yb 160.8(8) . . ?
N64B C63 Yb 149.9(7) . . ?
O62 C63 H63 114.1 . . ?
N64A C63 H63 114.1 . . ?
N64B C63 H63 124.0 . . ?
Yb C63 H63 79.5 . . ?
C63 N64A C65A 114.9(13) . . ?
C63 N64A C66A 126.2(15) . . ?
C65A N64A C66A 118.9(15) . . ?
C63 N64B C66B 112.4(11) . . ?
C63 N64B C65B 123.6(10) . . ?
C66B N64B C65B 123.9(13) . . ?
N64B C65B H65D 109.5 . . ?
N64B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
N64B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
N64B C66B H66D 109.4 . . ?
N64B C66B H66E 109.4 . . ?
H66D C66B H66E 109.5 . . ?
N64B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb O60 2.190(3) 1_444 ?
Yb O32 2.241(3) 1_445 ?
Yb O41 2.242(3) 2 ?
Yb O33 2.280(3) 2_665 ?
Yb O42 2.302(3) . ?
Yb O62 2.327(3) . ?
Yb O61 2.340(3) . ?
Yb O41 2.926(3) . ?
Yb C40 2.973(4) . ?
Yb C63 3.189(7) . ?
Yb Yb 3.9420(4) 2 ?
C1 N21 1.371(6) . ?
C1 C20 1.402(6) . ?
C1 C2 1.438(7) . ?
C2 C3 1.360(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(7) . ?
C3 H3 0.9500 . ?
C4 N21 1.369(6) . ?
C4 C5 1.398(7) . ?
C5 C6 1.401(7) . ?
C5 C25 1.509(6) . ?
C6 N22 1.378(6) . ?
C6 C7 1.434(6) . ?
C7 C8 1.347(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.451(7) . ?
C8 H8 0.9500 . ?
C9 N22 1.376(6) . ?
C9 C10 1.403(6) . ?
C10 C11 1.394(7) . ?
C10 C34 1.500(6) . ?
C11 N23 1.374(6) . ?
C11 C12 1.436(6) . ?
C12 C13 1.360(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.440(7) . ?
C13 H13 0.9500 . ?
C14 N23 1.370(6) . ?
C14 C15 1.401(7) . ?
C15 C16 1.386(7) . ?
C15 C43 1.503(6) . ?
C16 N24 1.388(6) . ?
C16 C17 1.458(7) . ?
C17 C18 1.336(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.447(7) . ?
C18 H18 0.9500 . ?
C19 N24 1.369(6) . ?
C19 C20 1.404(7) . ?
C20 C52 1.494(6) . ?
N21 H21 0.8800 . ?
N23 H23 0.8800 . ?
C25 C30 1.385(7) . ?
C25 C26 1.392(7) . ?
C26 C27 1.394(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(7) . ?
C28 C31 1.503(6) . ?
C29 C30 1.369(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O33 1.257(5) . ?
C31 O32 1.267(5) . ?
O32 Yb 2.241(3) 1_665 ?
O33 Yb 2.280(3) 2_665 ?
C34 C39 1.390(6) . ?
C34 C35 1.392(7) . ?
C35 C36 1.377(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(6) . ?
C37 C40 1.495(6) . ?
C38 C39 1.377(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O42 1.247(5) . ?
C40 O41 1.273(5) . ?
O41 Yb 2.242(3) 2 ?
C43 C44 1.393(7) . ?
C43 C48 1.398(7) . ?
C44 C45 1.406(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(7) . ?
C46 C49 1.492(7) . ?
C47 C48 1.388(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 O50 1.211(6) . ?
C49 O51 1.325(7) . ?
C52 C53 1.393(6) . ?
C52 C57 1.394(7) . ?
C53 C54 1.391(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(6) . ?
C55 C58 1.497(6) . ?
C56 C57 1.377(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 O59 1.257(5) . ?
C58 O60 1.263(5) . ?
O60 Yb 2.190(3) 1_666 ?
O62 C63 1.242(8) . ?
C63 N64A 1.257(15) . ?
C63 N64B 1.455(15) . ?
C63 H63 0.9500 . ?
N64A C65A 1.453(19) . ?
N64A C66A 1.51(2) . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
N64B C66B 1.53(2) . ?
N64B C65B 1.531(16) . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
