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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329280.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_4329280
loop_
_publ_author_name
'George J. Sopasis'
'Angelos B. Canaj'
'Aggelos Philippidis'
'Milosz Siczek'
'Tadeusz Lis'
'James R. O'Brien'
'Manolis M. Antonakis'
'Spiros A. Pergantis'
'Constantinos J. Milios'
_publ_section_title
;
 Heptanuclear Heterometallic [Cu6Ln] Clusters: Trapping Lanthanides into
 Copper Cages with Artificial Amino Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5911
_journal_page_last               5918
_journal_paper_doi               10.1021/ic300538q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C30 H60 Cu6 N9 O30 Yb, 1.5(C4 H10 O), 3(C H4 O), 0.1(H2 O)'
_chemical_formula_sum            'C39 H87.2 Cu6 N9 O34.6 Yb'
_chemical_formula_weight         1790.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.965(5)
_cell_length_b                   19.965(5)
_cell_length_c                   13.193(4)
_cell_measurement_reflns_used    8965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.8
_cell_volume                     4554(2)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Xcalibur PX KM4CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29909
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             1810
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+35.1203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                3300
_reflns_number_total             4241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300538q_si_001_12.cif
_cod_data_source_block           gis737a
_cod_original_formula_sum        'C39 H87.20 Cu6 N9 O34.60 Yb'
_cod_database_code               4329280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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 0.6667 0.3333 0.7500 0.01963(16) Uani 1 6 d S . .
Cu Cu 0.83139(4) 0.46892(4) 0.86752(7) 0.0308(2) Uani 1 1 d . . .
O1 O 0.7703(3) 0.4595(3) 0.7500 0.0242(12) Uani 1 2 d S . .
H1 H 0.7528 0.4985 0.7500 0.029 Uiso 1 2 calc SR . .
O11 O 0.7607(2) 0.3555(3) 0.8780(3) 0.0291(10) Uani 1 1 d . . .
O21 O 0.7386(4) 0.2503(3) 0.9648(5) 0.0605(18) Uani 1 1 d . . .
N11 N 0.8895(4) 0.4515(4) 0.9753(5) 0.0482(17) Uani 1 1 d . A .
H11A H 0.9346 0.4571 0.9488 0.058 Uiso 1 1 calc R . .
H11B H 0.9023 0.4881 1.0252 0.058 Uiso 1 1 calc R . .
C11 C 0.7762(5) 0.3201(4) 0.9482(6) 0.047(2) Uani 1 1 d . A .
C21 C 0.8430(7) 0.3721(6) 1.0209(9) 0.083(4) Uani 1 1 d . . .
C31 C 0.8831(13) 0.3376(15) 1.0623(18) 0.065(7) Uani 0.50 1 d P A 1
H31A H 0.9198 0.3721 1.1134 0.097 Uiso 0.50 1 calc PR A 1
H31B H 0.9112 0.3283 1.0084 0.097 Uiso 0.50 1 calc PR A 1
H31C H 0.8462 0.2884 1.0941 0.097 Uiso 0.50 1 calc PR A 1
C311 C 0.9095(14) 0.3400(16) 1.0047(19) 0.068(7) Uani 0.50 1 d P A 2
H31D H 0.9577 0.3751 1.0400 0.103 Uiso 0.50 1 calc PR A 2
H31E H 0.9200 0.3391 0.9323 0.103 Uiso 0.50 1 calc PR A 2
H31F H 0.8879 0.2877 1.0328 0.103 Uiso 0.50 1 calc PR A 2
C41 C 0.7941(14) 0.3887(16) 1.1222(17) 0.057(6) Uani 0.50 1 d P A 3
H41A H 0.7562 0.3392 1.1524 0.085 Uiso 0.50 1 calc PR A 3
H41B H 0.7674 0.4151 1.0962 0.085 Uiso 0.50 1 calc PR A 3
H41C H 0.8317 0.4211 1.1739 0.085 Uiso 0.50 1 calc PR A 3
C411 C 0.8201(17) 0.3668(15) 1.1144(18) 0.069(7) Uani 0.50 1 d P A 4
H41D H 0.7928 0.3123 1.1352 0.103 Uiso 0.50 1 calc PR A 4
H41E H 0.7852 0.3878 1.1201 0.103 Uiso 0.50 1 calc PR A 4
H41F H 0.8651 0.3961 1.1584 0.103 Uiso 0.50 1 calc PR A 4
O12 O 0.9134(3) 0.5739(3) 0.8351(5) 0.0423(12) Uani 1 1 d . . .
C12 C 0.9356(5) 0.6056(6) 0.7500 0.039(3) Uani 1 2 d S . .
C22 C 0.9954(7) 0.6902(6) 0.7500 0.057(3) Uani 1 2 d S . .
H22A H 0.9887 0.7144 0.8010 0.085 Uiso 1 1 d R . .
H22C H 1.0471 0.6979 0.7500 0.085 Uiso 1 2 d SR . .
O13 O 0.9098(3) 0.4169(4) 0.7500 0.0337(15) Uani 1 2 d S . .
N13 N 0.9805(5) 0.4527(5) 0.7500 0.055(3) Uani 1 2 d S . .
O23 O 1.0095(8) 0.4579(9) 0.8482(11) 0.048(3) Uani 0.50 1 d P . .
O33 O 1.0261(9) 0.4906(11) 0.8042(16) 0.074(5) Uani 0.50 1 d P . .
O1M O 0.7405(7) 0.5752(6) 0.7800(11) 0.065(7) Uani 0.50 1 d P B -5
H1M H 0.6911 0.5481 0.7620 0.098 Uiso 0.50 1 d PR B -5
C1M C 0.7774(14) 0.6467(13) 0.741(13) 0.17(3) Uani 0.50 1 d P B -5
H1M1 H 0.7414 0.6665 0.7358 0.259 Uiso 0.50 1 calc PR B -5
H1M2 H 0.7972 0.6454 0.6736 0.259 Uiso 0.50 1 calc PR B -5
H1M3 H 0.8206 0.6807 0.7854 0.259 Uiso 0.50 1 calc PR B -5
O1E O 0.7585(18) 0.101(2) 0.2500 0.145(13) Uani 0.50 2 d SPD . 3
C1E C 0.7443(17) 0.1229(18) 0.155(3) 0.22(3) Uani 0.50 1 d PD . 3
H1E1 H 0.7653 0.1795 0.1553 0.262 Uiso 0.50 1 calc PR . 3
H1E2 H 0.6876 0.0979 0.1453 0.262 Uiso 0.50 1 calc PR . 3
C2E C 0.778(3) 0.103(2) 0.067(3) 0.24(3) Uani 0.50 1 d PD . 3
H2EA H 0.7636 0.1176 0.0037 0.362 Uiso 0.50 1 calc PR . 3
H2EB H 0.7587 0.0467 0.0666 0.362 Uiso 0.50 1 calc PR . 3
H2EC H 0.8348 0.1302 0.0730 0.362 Uiso 0.50 1 calc PR . 3
O1W O 1.0000 1.0000 1.0000 0.06(4) Uani 0.10 6 d SP C 3
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'
Cu Cu 0.3201 1.2651 '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
O1 Yb O1 120.0 3_665 2_655
O1 Yb O1 119.999(1) 3_665 .
O1 Yb O1 120.0 2_655 .
O1 Yb O11 67.06(14) 3_665 12_667
O1 Yb O11 71.43(14) 2_655 12_667
O1 Yb O11 135.09(11) . 12_667
O1 Yb O11 71.43(14) 3_665 10_557
O1 Yb O11 135.09(11) 2_655 10_557
O1 Yb O11 67.06(14) . 10_557
O11 Yb O11 75.82(17) 12_667 10_557
O1 Yb O11 67.06(14) 3_665 3_665
O1 Yb O11 71.43(14) 2_655 3_665
O1 Yb O11 135.09(11) . 3_665
O11 Yb O11 89.6(2) 12_667 3_665
O11 Yb O11 138.45(8) 10_557 3_665
O1 Yb O11 135.09(11) 3_665 11_657
O1 Yb O11 67.06(14) 2_655 11_657
O1 Yb O11 71.43(14) . 11_657
O11 Yb O11 75.82(17) 12_667 11_657
O11 Yb O11 75.82(17) 10_557 11_657
O11 Yb O11 138.45(9) 3_665 11_657
O1 Yb O11 71.43(14) 3_665 .
O1 Yb O11 135.09(11) 2_655 .
O1 Yb O11 67.06(14) . .
O11 Yb O11 138.45(8) 12_667 .
O11 Yb O11 89.6(2) 10_557 .
O11 Yb O11 75.82(17) 3_665 .
O11 Yb O11 138.45(9) 11_657 .
O1 Yb O11 135.09(11) 3_665 2_655
O1 Yb O11 67.06(14) 2_655 2_655
O1 Yb O11 71.43(14) . 2_655
O11 Yb O11 138.45(9) 12_667 2_655
O11 Yb O11 138.45(9) 10_557 2_655
O11 Yb O11 75.82(17) 3_665 2_655
O11 Yb O11 89.6(2) 11_657 2_655
O11 Yb O11 75.82(17) . 2_655
O1 Yb Cu 99.60(12) 3_665 .
O1 Yb Cu 132.41(11) 2_655 .
O1 Yb Cu 32.73(8) . .
O11 Yb Cu 154.68(11) 12_667 .
O11 Yb Cu 79.55(11) 10_557 .
O11 Yb Cu 105.28(11) 3_665 .
O11 Yb Cu 103.78(11) 11_657 .
O11 Yb Cu 34.73(11) . .
O11 Yb Cu 66.28(11) 2_655 .
O1 Yb Cu 32.73(8) 3_665 12_667
O1 Yb Cu 99.60(12) 2_655 12_667
O1 Yb Cu 132.41(11) . 12_667
O11 Yb Cu 34.73(11) 12_667 12_667
O11 Yb Cu 66.28(11) 10_557 12_667
O11 Yb Cu 79.55(11) 3_665 12_667
O11 Yb Cu 105.28(11) 11_657 12_667
O11 Yb Cu 103.78(11) . 12_667
O11 Yb Cu 154.68(11) 2_655 12_667
Cu Yb Cu 127.101(9) . 12_667
O1 Yb Cu 32.73(8) 3_665 3_665
O1 Yb Cu 99.60(12) 2_655 3_665
O1 Yb Cu 132.41(11) . 3_665
O11 Yb Cu 79.55(11) 12_667 3_665
O11 Yb Cu 103.78(11) 10_557 3_665
O11 Yb Cu 34.73(11) 3_665 3_665
O11 Yb Cu 154.68(11) 11_657 3_665
O11 Yb Cu 66.28(11) . 3_665
O11 Yb Cu 105.28(11) 2_655 3_665
Cu Yb Cu 100.97(2) . 3_665
Cu Yb Cu 54.05(3) 12_667 3_665
O1 Cu O12 94.5(2) . .
O1 Cu N11 164.6(3) . .
O12 Cu N11 95.5(3) . .
O1 Cu O11 83.7(2) . .
O12 Cu O11 166.9(2) . .
N11 Cu O11 83.9(2) . .
O1 Cu O21 89.9(2) . 2_655
O12 Cu O21 103.3(2) . 2_655
N11 Cu O21 99.1(3) . 2_655
O11 Cu O21 89.6(2) . 2_655
O1 Cu Yb 40.86(17) . .
O12 Cu Yb 135.16(17) . .
N11 Cu Yb 127.31(19) . .
O11 Cu Yb 43.43(12) . .
O21 Cu Yb 84.38(13) 2_655 .
Cu O1 Cu 107.4(3) . 10_557
Cu O1 Yb 106.41(19) . .
Cu O1 Yb 106.41(19) 10_557 .
Cu O1 H1 112.1 . .
Cu O1 H1 112.1 10_557 .
Yb O1 H1 112.1 . .
C11 O11 Cu 116.4(4) . .
C11 O11 Yb 141.6(4) . .
Cu O11 Yb 101.85(18) . .
C11 O21 Cu 122.5(5) . 3_665
C21 N11 Cu 111.5(5) . .
C21 N11 H11A 109.3 . .
Cu N11 H11A 109.3 . .
C21 N11 H11B 109.3 . .
Cu N11 H11B 109.3 . .
H11A N11 H11B 108.0 . .
O21 C11 O11 124.7(6) . .
O21 C11 C21 119.0(7) . .
O11 C11 C21 116.0(7) . .
C411 C21 C31 81.6(16) . .
C411 C21 N11 118.1(15) . .
C31 C21 N11 118.1(13) . .
C411 C21 C11 112.6(15) . .
C31 C21 C11 115.1(13) . .
N11 C21 C11 109.3(7) . .
C411 C21 C311 112.6(16) . .
N11 C21 C311 99.0(12) . .
C11 C21 C311 103.6(12) . .
C31 C21 C41 107.5(15) . .
N11 C21 C41 102.1(12) . .
C11 C21 C41 102.8(11) . .
C311 C21 C41 138.2(13) . .
C21 C31 H31A 109.5 . .
C21 C31 H31B 109.5 . .
C21 C31 H31C 109.5 . .
C21 C311 H31D 109.5 . .
C21 C311 H31E 109.5 . .
H31D C311 H31E 109.5 . .
C21 C311 H31F 109.5 . .
H31D C311 H31F 109.5 . .
H31E C311 H31F 109.5 . .
C21 C41 H41A 109.5 . .
C21 C41 H41B 109.5 . .
C21 C41 H41C 109.5 . .
C21 C411 H41D 109.5 . .
C21 C411 H41E 109.5 . .
C21 C411 H41F 109.5 . .
C12 O12 Cu 129.1(5) . .
O12 C12 O12 126.7(9) . 10_557
O12 C12 C22 116.6(4) . .
O12 C12 C22 116.6(4) 10_557 .
C12 C22 H22A 111.5 . .
C12 C22 H22C 111.4 . .
H22A C22 H22C 110.9 . .
O33 N13 O33 81(2) 10_557 .
O33 N13 O13 135.6(11) 10_557 .
O33 N13 O13 135.6(11) . .
O33 N13 O23 112.2(15) 10_557 .
O13 N13 O23 110.9(7) . .
O33 N13 O23 112.2(15) . 10_557
O13 N13 O23 110.9(7) . 10_557
O23 N13 O23 135.1(14) . 10_557
O33 O23 N13 52.0(19) . .
O23 O33 N13 93(2) . .
O23 O33 O33 136(2) . 10_557
N13 O33 O33 49.7(10) . 10_557
C1M O1M H1M 113.5 . .
C1E O1E C1E 126(5) 10_556 .
O1E C1E C2E 115(3) . .
O1E C1E H1E1 108.6 . .
C2E C1E H1E1 108.6 . .
O1E C1E H1E2 108.6 . .
C2E C1E H1E2 108.6 . .
H1E1 C1E H1E2 107.6 . .
C1E C2E H2EA 109.5 . .
C1E C2E H2EB 109.5 . .
H2EA C2E H2EB 109.5 . .
C1E C2E H2EC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb O1 2.327(6) 3_665
Yb O1 2.327(6) 2_655
Yb O1 2.327(6) .
Yb O11 2.397(4) 12_667
Yb O11 2.397(4) 10_557
Yb O11 2.397(4) 3_665
Yb O11 2.397(4) 11_657
Yb O11 2.397(4) .
Yb O11 2.397(4) 2_655
Yb Cu 3.4124(10) .
Yb Cu 3.4124(10) 12_667
Yb Cu 3.4125(10) 3_665
Cu O1 1.924(4) .
Cu O12 1.955(5) .
Cu N11 1.972(6) .
Cu O11 1.986(4) .
Cu O21 2.256(5) 2_655
O1 Cu 1.924(3) 10_557
O1 H1 1.0000 .
O11 C11 1.293(8) .
O21 C11 1.227(9) .
O21 Cu 2.256(5) 3_665
N11 C21 1.505(12) .
N11 H11A 0.9200 .
N11 H11B 0.9200 .
C11 C21 1.546(11) .
C21 C411 1.30(3) .
C21 C31 1.40(2) .
C21 C311 1.75(3) .
C21 C41 1.78(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C311 H31D 0.9800 .
C311 H31E 0.9800 .
C311 H31F 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C411 H41D 0.9800 .
C411 H41E 0.9800 .
C411 H41F 0.9800 .
O12 C12 1.256(7) .
C12 O12 1.256(7) 10_557
C12 C22 1.503(14) .
C22 H22A 0.8770 .
C22 H22C 0.9652 .
O13 N13 1.223(11) .
N13 O33 1.106(19) 10_557
N13 O33 1.106(19) .
N13 O23 1.402(15) .
N13 O23 1.402(15) 10_557
O23 O33 0.809(19) .
O33 O33 1.43(4) 10_557
O1M C1M 1.34(7) .
O1M H1M 0.8891 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1E C1E 1.402(18) 10_556
O1E C1E 1.402(18) .
C1E C2E 1.50(2) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2EA 0.9800 .
C2E H2EB 0.9800 .
C2E H2EC 0.9800 .
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
O1 H1 O1M 1.00 1.71 2.685(11) 163.2 .
O1 H1 O1M 1.00 1.71 2.685(11) 163.2 10_557
N11 H11A O23 0.92 1.99 2.876(17) 160.0 .
N11 H11A O33 0.92 2.49 3.32(2) 150.0 .
N11 H11B O23 0.92 2.27 3.018(15) 138.2 7_767
N11 H11B O33 0.92 2.58 3.27(2) 131.7 7_767
O1M H1M O13 0.89 1.87 2.753(13) 169.1 2_655
O1M H1M N13 0.89 2.70 3.505(15) 152.0 2_655
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
O1 Yb Cu O1 132.44(15) 3_665 .
O1 Yb Cu O1 -80.28(11) 2_655 .
O11 Yb Cu O1 77.0(3) 12_667 .
O11 Yb Cu O1 63.5(2) 10_557 .
O11 Yb Cu O1 -158.9(2) 3_665 .
O11 Yb Cu O1 -8.9(2) 11_657 .
O11 Yb Cu O1 168.3(3) . .
O11 Yb Cu O1 -92.3(2) 2_655 .
Cu Yb Cu O1 112.8(2) 12_667 .
Cu Yb Cu O1 165.7(2) 3_665 .
O1 Yb Cu O12 125.5(2) 3_665 .
O1 Yb Cu O12 -87.2(2) 2_655 .
O1 Yb Cu O12 -6.9(3) . .
O11 Yb Cu O12 70.0(3) 12_667 .
O11 Yb Cu O12 56.6(2) 10_557 .
O11 Yb Cu O12 -165.8(2) 3_665 .
O11 Yb Cu O12 -15.9(2) 11_657 .
O11 Yb Cu O12 161.3(3) . .
O11 Yb Cu O12 -99.2(2) 2_655 .
Cu Yb Cu O12 105.9(2) 12_667 .
Cu Yb Cu O12 158.8(2) 3_665 .
O1 Yb Cu N11 -34.0(3) 3_665 .
O1 Yb Cu N11 113.2(3) 2_655 .
O1 Yb Cu N11 -166.5(4) . .
O11 Yb Cu N11 -89.5(4) 12_667 .
O11 Yb Cu N11 -103.0(3) 10_557 .
O11 Yb Cu N11 34.6(3) 3_665 .
O11 Yb Cu N11 -175.4(3) 11_657 .
O11 Yb Cu N11 1.8(3) . .
O11 Yb Cu N11 101.2(3) 2_655 .
Cu Yb Cu N11 -53.7(3) 12_667 .
Cu Yb Cu N11 -0.8(3) 3_665 .
O1 Yb Cu O11 -35.8(2) 3_665 .
O1 Yb Cu O11 111.5(2) 2_655 .
O1 Yb Cu O11 -168.3(3) . .
O11 Yb Cu O11 -91.3(4) 12_667 .
O11 Yb Cu O11 -104.7(3) 10_557 .
O11 Yb Cu O11 32.9(2) 3_665 .
O11 Yb Cu O11 -177.17(13) 11_657 .
O11 Yb Cu O11 99.4(3) 2_655 .
Cu Yb Cu O11 -55.46(19) 12_667 .
Cu Yb Cu O11 -2.6(2) 3_665 .
O1 Yb Cu O21 -131.2(2) 3_665 2_655
O1 Yb Cu O21 16.0(2) 2_655 2_655
O1 Yb Cu O21 96.3(3) . 2_655
O11 Yb Cu O21 173.3(3) 12_667 2_655
O11 Yb Cu O21 159.8(2) 10_557 2_655
O11 Yb Cu O21 -62.6(2) 3_665 2_655
O11 Yb Cu O21 87.4(2) 11_657 2_655
O11 Yb Cu O21 -95.4(3) . 2_655
O11 Yb Cu O21 4.0(2) 2_655 2_655
Cu Yb Cu O21 -150.88(19) 12_667 2_655
Cu Yb Cu O21 -97.98(19) 3_665 2_655
O12 Cu O1 Cu 61.5(3) . 10_557
N11 Cu O1 Cu -69.0(11) . 10_557
O11 Cu O1 Cu -105.6(3) . 10_557
O21 Cu O1 Cu 164.8(3) 2_655 10_557
Yb Cu O1 Cu -113.6(3) . 10_557
O12 Cu O1 Yb 175.1(2) . .
N11 Cu O1 Yb 44.6(10) . .
O11 Cu O1 Yb 8.1(2) . .
O21 Cu O1 Yb -81.5(2) 2_655 .
O1 Yb O1 Cu -57.17(18) 3_665 .
O1 Yb O1 Cu 122.83(18) 2_655 .
O11 Yb O1 Cu -143.82(16) 12_667 .
O11 Yb O1 Cu -107.1(3) 10_557 .
O11 Yb O1 Cu 29.5(4) 3_665 .
O11 Yb O1 Cu 170.9(2) 11_657 .
O11 Yb O1 Cu -7.24(18) . .
O11 Yb O1 Cu 74.80(19) 2_655 .
Cu Yb O1 Cu -95.15(11) 12_667 .
Cu Yb O1 Cu -19.2(3) 3_665 .
O1 Yb O1 Cu 57.17(18) 3_665 10_557
O1 Yb O1 Cu -122.83(18) 2_655 10_557
O11 Yb O1 Cu -29.5(4) 12_667 10_557
O11 Yb O1 Cu 7.23(18) 10_557 10_557
O11 Yb O1 Cu 143.82(16) 3_665 10_557
O11 Yb O1 Cu -74.80(19) 11_657 10_557
O11 Yb O1 Cu 107.1(3) . 10_557
O11 Yb O1 Cu -170.9(2) 2_655 10_557
Cu Yb O1 Cu 114.3(4) . 10_557
Cu Yb O1 Cu 19.2(3) 12_667 10_557
Cu Yb O1 Cu 95.15(11) 3_665 10_557
O1 Cu O11 C11 175.0(6) . .
O12 Cu O11 C11 92.1(11) . .
N11 Cu O11 C11 4.1(6) . .
O21 Cu O11 C11 -95.1(6) 2_655 .
Yb Cu O11 C11 -177.3(6) . .
O1 Cu O11 Yb -7.70(19) . .
O12 Cu O11 Yb -90.6(9) . .
N11 Cu O11 Yb -178.6(3) . .
O21 Cu O11 Yb 82.2(2) 2_655 .
O1 Yb O11 C11 -41.3(8) 3_665 .
O1 Yb O11 C11 72.9(9) 2_655 .
O1 Yb O11 C11 -177.0(9) . .
O11 Yb O11 C11 -44.0(8) 12_667 .
O11 Yb O11 C11 -111.8(8) 10_557 .
O11 Yb O11 C11 28.8(8) 3_665 .
O11 Yb O11 C11 -179.7(8) 11_657 .
O11 Yb O11 C11 107.5(8) 2_655 .
Cu Yb O11 C11 176.2(9) . .
Cu Yb O11 C11 -46.4(8) 12_667 .
Cu Yb O11 C11 -6.6(8) 3_665 .
O1 Yb O11 Cu 142.5(2) 3_665 .
O1 Yb O11 Cu -103.3(3) 2_655 .
O1 Yb O11 Cu 6.87(16) . .
O11 Yb O11 Cu 139.9(2) 12_667 .
O11 Yb O11 Cu 72.0(2) 10_557 .
O11 Yb O11 Cu -147.32(18) 3_665 .
O11 Yb O11 Cu 4.14(19) 11_657 .
O11 Yb O11 Cu -68.7(3) 2_655 .
Cu Yb O11 Cu 137.43(14) 12_667 .
Cu Yb O11 Cu 177.3(2) 3_665 .
O1 Cu N11 C21 -49.2(14) . .
O12 Cu N11 C21 -179.6(8) . .
O11 Cu N11 C21 -12.7(7) . .
O21 Cu N11 C21 75.9(8) 2_655 .
Yb Cu N11 C21 -13.9(8) . .
Cu O21 C11 O11 3.8(14) 3_665 .
Cu O21 C11 C21 178.1(8) 3_665 .
Cu O11 C11 O21 -179.9(8) . .
Yb O11 C11 O21 4.3(16) . .
Cu O11 C11 C21 5.7(11) . .
Yb O11 C11 C21 -170.1(7) . .
Cu N11 C21 C411 -112.4(16) . .
Cu N11 C21 C31 152.1(15) . .
Cu N11 C21 C11 18.0(12) . .
Cu N11 C21 C311 125.9(9) . .
Cu N11 C21 C41 -90.4(9) . .
O21 C11 C21 C411 -57.1(19) . .
O11 C11 C21 C411 117.7(16) . .
O21 C11 C21 C31 34(2) . .
O11 C11 C21 C31 -151.2(14) . .
O21 C11 C21 N11 169.6(9) . .
O11 C11 C21 N11 -15.7(14) . .
O21 C11 C21 C311 64.9(15) . .
O11 C11 C21 C311 -120.4(12) . .
O21 C11 C21 C41 -82.5(13) . .
O11 C11 C21 C41 92.3(12) . .
O1 Cu O12 C12 -29.3(8) . .
N11 Cu O12 C12 139.1(8) . .
O11 Cu O12 C12 52.4(13) . .
O21 Cu O12 C12 -120.2(7) 2_655 .
Yb Cu O12 C12 -24.7(8) . .
Cu O12 C12 O12 -6.4(15) . 10_557
Cu O12 C12 C22 174.2(7) . .
O33 N13 O23 O33 28(2) 10_557 .
O13 N13 O23 O33 -142(2) . .
O23 N13 O23 O33 61(4) 10_557 .
N13 O23 O33 O33 -28.5(14) . 10_557
O33 N13 O33 O23 -154.2(16) 10_557 .
O13 N13 O33 O23 56(3) . .
O23 N13 O33 O23 -138(3) 10_557 .
O13 N13 O33 O33 -150(3) . 10_557
O23 N13 O33 O33 154.2(16) . 10_557
O23 N13 O33 O33 15.8(11) 10_557 10_557
C1E O1E C1E C2E 169(3) 10_556 .
