#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:49:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179395 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329277.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_4329277
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 Ho N9 O30, 6.75(C H4 O), 1.5(C4 H10 O)'
_chemical_formula_sum            'C42.75 H102 Cu6 Ho N9 O38.25'
_chemical_formula_weight         1900.50
_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                   19.802(6)
_cell_length_b                   19.802(6)
_cell_length_c                   13.224(4)
_cell_measurement_reflns_used    9367
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      3.14
_cell_volume                     4491(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 0.959
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16148
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
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    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             1937
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0450
_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)+(0.0437P)²+13.2386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                3078
_reflns_number_total             3629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300538q_si_001_09.cif
_cod_data_source_block           gis738a
_cod_database_code               4329277
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
Ho Ho 0.6667 0.3333 0.7500 0.02136(12) Uani 1 6 d S . .
Cu Cu 0.83322(3) 0.47036(3) 0.86740(4) 0.03125(15) Uani 1 1 d . . .
O1 O 0.7724(2) 0.4623(2) 0.7500 0.0262(8) Uani 1 2 d S . .
H1 H 0.7551 0.5018 0.7500 0.031 Uiso 1 2 calc SR . .
O11 O 0.76203(16) 0.35628(16) 0.8788(2) 0.0301(6) Uani 1 1 d . . .
O21 O 0.7406(2) 0.2500(2) 0.9639(3) 0.0544(10) Uani 1 1 d . . .
N11 N 0.8910(2) 0.4524(2) 0.9754(3) 0.0466(10) Uani 1 1 d . A .
H11A H 0.9366 0.4580 0.9492 0.056 Uiso 1 1 calc R . .
H11B H 0.9039 0.4893 1.0251 0.056 Uiso 1 1 calc R . .
C11 C 0.7774(3) 0.3205(3) 0.9489(4) 0.0445(12) Uani 1 1 d . A .
C21 C 0.8445(4) 0.3730(3) 1.0208(6) 0.074(2) Uani 1 1 d . . .
C31 C 0.8855(7) 0.3397(9) 1.0635(11) 0.056(3) Uani 0.50 1 d P A 1
H31A H 0.9198 0.3738 1.1170 0.083 Uiso 0.50 1 calc PR A 1
H31B H 0.9169 0.3332 1.0112 0.083 Uiso 0.50 1 calc PR A 1
H31C H 0.8486 0.2887 1.0922 0.083 Uiso 0.50 1 calc PR A 1
C311 C 0.9095(9) 0.3374(10) 1.0068(13) 0.072(4) Uani 0.50 1 d P A 2
H31D H 0.9566 0.3695 1.0468 0.107 Uiso 0.50 1 calc PR A 2
H31E H 0.9237 0.3396 0.9354 0.107 Uiso 0.50 1 calc PR A 2
H31F H 0.8845 0.2833 1.0305 0.107 Uiso 0.50 1 calc PR A 2
C41 C 0.7943(9) 0.3877(12) 1.1213(12) 0.061(4) Uani 0.50 1 d P A 3
H41A H 0.7593 0.3376 1.1537 0.091 Uiso 0.50 1 calc PR A 3
H41B H 0.7638 0.4103 1.0949 0.091 Uiso 0.50 1 calc PR A 3
H41C H 0.8320 0.4233 1.1710 0.091 Uiso 0.50 1 calc PR A 3
C411 C 0.8225(11) 0.3697(10) 1.1137(11) 0.075(5) Uani 0.50 1 d P A 4
H41D H 0.7875 0.3152 1.1327 0.112 Uiso 0.50 1 calc PR A 4
H41E H 0.7951 0.3992 1.1207 0.112 Uiso 0.50 1 calc PR A 4
H41F H 0.8683 0.3923 1.1580 0.112 Uiso 0.50 1 calc PR A 4
O12 O 0.91615(17) 0.57582(18) 0.8352(3) 0.0418(8) Uani 1 1 d . . .
C12 C 0.9379(4) 0.6079(4) 0.7500 0.0415(16) Uani 1 2 d S . .
C22 C 0.9968(4) 0.6937(4) 0.7500 0.059(2) Uani 1 2 d S . .
H22A H 0.9901 0.7180 0.8010 0.089 Uiso 1 1 d R . .
H22C H 1.0485 0.7015 0.7500 0.089 Uiso 1 2 d SR . .
O13 O 0.9099(2) 0.4165(2) 0.7500 0.0351(10) Uani 1 2 d S . .
N13 N 0.9813(3) 0.4511(3) 0.7500 0.0494(16) Uani 1 2 d S . .
O23 O 1.0100(5) 0.4535(5) 0.8490(7) 0.044(2) Uani 0.50 1 d P . .
O33 O 1.0263(6) 0.4856(6) 0.8067(9) 0.063(3) Uani 0.50 1 d P . .
O1M O 0.7466(5) 0.5815(5) 0.7794(8) 0.075(5) Uani 0.50 1 d P B -5
H1M H 0.6971 0.5544 0.7614 0.113 Uiso 0.50 1 d PR B -5
C1M C 0.7755(10) 0.6484(10) 0.7137(12) 0.100(6) Uiso 0.50 1 d P B -5
H1M1 H 0.7456 0.6750 0.7249 0.150 Uiso 0.50 1 calc PR B -5
H1M2 H 0.7698 0.6314 0.6431 0.150 Uiso 0.50 1 calc PR B -5
H1M3 H 0.8307 0.6843 0.7283 0.150 Uiso 0.50 1 calc PR B -5
O1E O 0.769(2) 0.120(3) 0.2500 0.232(17) Uani 0.50 2 d SPD . 2
C1E C 0.7412(11) 0.1313(17) 0.170(3) 0.28(4) Uani 0.50 1 d PD . 2
H1E1 H 0.7469 0.1838 0.1656 0.333 Uiso 0.50 1 calc PR . 2
H1E2 H 0.6872 0.0900 0.1544 0.333 Uiso 0.50 1 calc PR . 2
C2E C 0.803(2) 0.1234(15) 0.115(2) 0.30(4) Uani 0.50 1 d PD . 2
H2E1 H 0.7931 0.1214 0.0424 0.454 Uiso 0.50 1 calc PR . 2
H2E2 H 0.8011 0.0753 0.1367 0.454 Uiso 0.50 1 calc PR . 2
H2E3 H 0.8538 0.1682 0.1309 0.454 Uiso 0.50 1 calc PR . 2
O1S O 0.771(2) 0.086(2) 1.038(3) 0.31(2) Uani 0.50 1 d P C 3
H1S H 0.7541 0.1170 1.0455 0.462 Uiso 0.50 1 calc PR C 3
C1S C 0.847(3) 0.124(2) 0.960(5) 0.35(4) Uani 0.50 1 d P C 3
H1S1 H 0.8287 0.1181 0.8900 0.519 Uiso 0.50 1 calc PR C 3
H1S2 H 0.8771 0.0977 0.9691 0.519 Uiso 0.50 1 calc PR C 3
H1S3 H 0.8802 0.1799 0.9753 0.519 Uiso 0.50 1 calc PR C 3
O2S O 0.931(3) 0.095(3) 0.2500 0.155(17) Uiso 0.25 2 d SPD . .
H2S H 0.9682 0.0869 0.2500 0.232 Uiso 0.25 2 d SPR . .
C3S C 0.865(3) 0.023(3) 0.2500 0.110(17) Uiso 0.25 2 d SPD . .
H3S1 H 0.8626 -0.0069 0.3103 0.165 Uiso 0.25 1 d PR . .
H3S2 H 0.8231 0.0344 0.2500 0.165 Uiso 0.25 2 d SPR . .
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'
Ho Ho -0.2175 4.6783 '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 Ho O1 120.0 3_665 2_655
O1 Ho O11 66.93(9) 3_665 12_667
O1 Ho O11 71.66(9) 3_665 .
O1 Ho O11 134.95(7) 2_655 .
O1 Ho O11 66.93(9) . .
O11 Ho O11 138.54(5) 12_667 .
O1 Ho O11 71.66(9) 3_665 10_557
O1 Ho O11 134.95(7) 2_655 10_557
O1 Ho O11 66.93(9) . 10_557
O11 Ho O11 75.62(11) 12_667 10_557
O11 Ho O11 89.87(14) . 10_557
O1 Ho O11 71.66(9) 2_655 3_665
O11 Ho O11 89.87(14) 12_667 3_665
O11 Ho O11 75.62(11) . 3_665
O1 Ho O11 66.93(9) 2_655 11_657
O1 Ho O11 71.66(9) . 11_657
O11 Ho O11 75.62(11) 12_667 11_657
O11 Ho O11 138.54(6) . 11_657
O11 Ho O11 75.62(11) 10_557 11_657
O11 Ho O11 138.54(5) 3_665 11_657
O1 Ho O11 134.95(7) 3_665 2_655
O1 Ho O11 66.93(9) 2_655 2_655
O1 Ho O11 71.66(9) . 2_655
O11 Ho O11 138.54(5) 12_667 2_655
O11 Ho O11 75.62(11) . 2_655
O11 Ho O11 138.54(6) 10_557 2_655
O11 Ho O11 75.62(11) 3_665 2_655
O11 Ho O11 89.87(14) 11_657 2_655
O1 Ho Cu 32.74(5) 3_665 12_667
O1 Ho Cu 99.54(8) 2_655 12_667
O1 Ho Cu 132.48(7) . 12_667
O11 Ho Cu 34.55(7) 12_667 12_667
O11 Ho Cu 104.03(7) . 12_667
O11 Ho Cu 66.51(7) 10_557 12_667
O11 Ho Cu 79.49(7) 3_665 12_667
O11 Ho Cu 105.10(7) 11_657 12_667
O11 Ho Cu 154.38(7) 2_655 12_667
O1 Ho Cu 32.74(5) 3_665 3_665
O1 Ho Cu 99.54(8) 2_655 3_665
O1 Ho Cu 132.48(7) . 3_665
O11 Ho Cu 79.49(7) 12_667 3_665
O11 Ho Cu 66.51(7) . 3_665
O11 Ho Cu 104.03(7) 10_557 3_665
O11 Ho Cu 34.55(7) 3_665 3_665
O11 Ho Cu 154.38(7) 11_657 3_665
O11 Ho Cu 105.10(7) 2_655 3_665
Cu Ho Cu 53.98(3) 12_667 3_665
O1 Ho Cu 99.54(8) 3_665 .
O1 Ho Cu 132.48(7) 2_655 .
O1 Ho Cu 32.74(5) . .
O11 Ho Cu 154.38(7) 12_667 .
O11 Ho Cu 34.55(7) . .
O11 Ho Cu 79.49(7) 10_557 .
O11 Ho Cu 105.10(7) 3_665 .
O11 Ho Cu 104.03(7) 11_657 .
O11 Ho Cu 66.51(7) 2_655 .
Cu Ho Cu 127.085(7) 12_667 .
Cu Ho Cu 101.013(17) 3_665 .
O1 Cu O12 93.98(15) . .
O1 Cu N11 165.18(16) . .
O12 Cu N11 95.61(16) . .
O1 Cu O11 84.71(14) . .
O12 Cu O11 167.02(13) . .
N11 Cu O11 83.41(14) . .
O1 Cu O21 89.37(14) . 2_655
O12 Cu O21 103.33(14) . 2_655
N11 Cu O21 99.36(17) . 2_655
O11 Cu O21 89.59(13) . 2_655
O1 Cu Ho 41.58(11) . .
O12 Cu Ho 135.33(11) . .
N11 Cu Ho 127.03(12) . .
O11 Cu Ho 43.63(8) . .
O21 Cu Ho 84.16(8) 2_655 .
Cu O1 Cu 107.78(18) . 10_557
Cu O1 Ho 105.68(13) . .
Cu O1 Ho 105.68(13) 10_557 .
Cu O1 H1 112.4 . .
Cu O1 H1 112.4 10_557 .
Ho O1 H1 112.4 . .
C11 O11 Cu 116.8(3) . .
C11 O11 Ho 141.3(3) . .
Cu O11 Ho 101.81(12) . .
C11 O21 Cu 122.8(3) . 3_665
C21 N11 Cu 111.9(3) . .
C21 N11 H11A 109.2 . .
Cu N11 H11A 109.2 . .
C21 N11 H11B 109.2 . .
Cu N11 H11B 109.2 . .
H11A N11 H11B 107.9 . .
O21 C11 O11 124.9(4) . .
O21 C11 C21 119.3(4) . .
O11 C11 C21 115.7(4) . .
C411 C21 C31 81.6(11) . .
C411 C21 N11 116.7(9) . .
C31 C21 N11 117.5(8) . .
C411 C21 C11 113.4(9) . .
C31 C21 C11 116.1(8) . .
N11 C21 C11 109.4(4) . .
C411 C21 C311 112.1(11) . .
N11 C21 C311 100.9(8) . .
C11 C21 C311 102.9(7) . .
C31 C21 C41 106.4(9) . .
N11 C21 C41 103.3(8) . .
C11 C21 C41 102.0(7) . .
C311 C21 C41 136.8(9) . .
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 128.9(3) . .
O12 C12 C22 116.5(3) . .
C12 C22 H22A 112.1 . .
C12 C22 H22C 110.1 . .
H22A C22 H22C 110.8 . .
O33 N13 O13 134.1(6) . .
O13 N13 O23 110.4(4) . .
O33 O23 N13 50.6(11) . .
O23 O33 N13 96.0(14) . .
C1M O1M H1M 101.9 . .
O1E C1E C2E 86(2) . .
O1E C1E H1E1 114.3 . .
C2E C1E H1E1 114.3 . .
O1E C1E H1E2 114.3 . .
C2E C1E H1E2 114.3 . .
H1E1 C1E H1E2 111.4 . .
C1E C2E H2E1 109.5 . .
O1E C2E H2E1 150.3 . .
C1E C2E H2E2 109.5 . .
O1E C2E H2E2 81.5 . .
H2E1 C2E H2E2 109.5 . .
C1E C2E H2E3 109.5 . .
O1E C2E H2E3 91.4 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
C1S O1S H1S 109.5 . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C3S O2S H2S 105.3 . .
O2S C3S H3S1 111.9 . .
O2S C3S H3S2 103.8 . .
H3S1 C3S H3S2 110.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho O1 2.358(4) .
Ho O11 2.412(3) .
Ho Cu 3.4207(10) .
Cu O1 1.922(2) .
Cu O12 1.952(3) .
Cu N11 1.971(4) .
Cu O11 1.982(3) .
Cu O21 2.273(3) 2_655
O1 Cu 1.922(2) 10_557
O1 H1 1.0000 .
O11 C11 1.291(5) .
O21 C11 1.226(6) .
O21 Cu 2.273(3) 3_665
N11 C21 1.494(7) .
N11 H11A 0.9200 .
N11 H11B 0.9200 .
C11 C21 1.540(7) .
C21 C411 1.294(17) .
C21 C31 1.396(14) .
C21 C311 1.760(17) .
C21 C41 1.769(16) .
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 1.258(5) .
C12 O12 1.258(5) 10_557
C12 C22 1.506(9) .
C22 H22A 0.8753 .
C22 H22C 0.9572 .
O13 N13 1.226(7) .
N13 O33 1.101(11) .
N13 O23 1.418(9) .
N13 O23 1.418(9) 10_557
O23 O33 0.786(11) .
O33 O33 1.50(2) 10_557
O1M C1M 1.442(17) .
O1M H1M 0.8827 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1E C1E 1.262(18) .
O1E C1E 1.262(18) 10_556
O1E C2E 1.89(4) 10_556
O1E C2E 1.89(4) .
C1E C2E 1.49(2) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
O1S C1S 1.67(6) .
O1S H1S 0.8400 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O2S C3S 1.36(2) .
O2S H2S 0.8390 .
C3S H3S1 0.9826 .
C3S H3S2 0.9661 .
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 Ho Cu O1 132.54(10) 3_665 .
O1 Ho Cu O1 -80.18(7) 2_655 .
O11 Ho Cu O1 77.2(2) 12_667 .
O11 Ho Cu O1 168.77(19) . .
O11 Ho Cu O1 63.37(16) 10_557 .
O11 Ho Cu O1 -158.94(16) 3_665 .
O11 Ho Cu O1 -8.77(16) 11_657 .
O11 Ho Cu O1 -92.38(16) 2_655 .
Cu Ho Cu O1 112.94(14) 12_667 .
Cu Ho Cu O1 165.80(14) 3_665 .
O1 Ho Cu O12 125.15(14) 3_665 .
O1 Ho Cu O12 -87.57(16) 2_655 .
O1 Ho Cu O12 -7.39(19) . .
O11 Ho Cu O12 69.8(2) 12_667 .
O11 Ho Cu O12 161.38(19) . .
O11 Ho Cu O12 55.98(16) 10_557 .
O11 Ho Cu O12 -166.33(15) 3_665 .
O11 Ho Cu O12 -16.16(16) 11_657 .
O11 Ho Cu O12 -99.77(16) 2_655 .
Cu Ho Cu O12 105.55(14) 12_667 .
Cu Ho Cu O12 158.41(14) 3_665 .
O1 Ho Cu N11 -34.46(18) 3_665 .
O1 Ho Cu N11 112.83(19) 2_655 .
O1 Ho Cu N11 -167.0(2) . .
O11 Ho Cu N11 -89.8(2) 12_667 .
O11 Ho Cu N11 1.8(2) . .
O11 Ho Cu N11 -103.62(19) 10_557 .
O11 Ho Cu N11 34.06(19) 3_665 .
O11 Ho Cu N11 -175.76(19) 11_657 .
O11 Ho Cu N11 100.62(19) 2_655 .
Cu Ho Cu N11 -54.05(17) 12_667 .
Cu Ho Cu N11 -1.20(17) 3_665 .
O1 Ho Cu O11 -36.23(13) 3_665 .
O1 Ho Cu O11 111.05(15) 2_655 .
O1 Ho Cu O11 -168.77(19) . .
O11 Ho Cu O11 -91.6(3) 12_667 .
O11 Ho Cu O11 -105.39(18) 10_557 .
O11 Ho Cu O11 32.29(14) 3_665 .
O11 Ho Cu O11 -177.54(8) 11_657 .
O11 Ho Cu O11 98.8(2) 2_655 .
Cu Ho Cu O11 -55.83(12) 12_667 .
Cu Ho Cu O11 -2.97(13) 3_665 .
O1 Ho Cu O21 -131.79(12) 3_665 2_655
O1 Ho Cu O21 15.50(14) 2_655 2_655
O1 Ho Cu O21 95.67(18) . 2_655
O11 Ho Cu O21 172.85(19) 12_667 2_655
O11 Ho Cu O21 -95.56(17) . 2_655
O11 Ho Cu O21 159.05(13) 10_557 2_655
O11 Ho Cu O21 -63.27(13) 3_665 2_655
O11 Ho Cu O21 86.91(14) 11_657 2_655
O11 Ho Cu O21 3.29(13) 2_655 2_655
Cu Ho Cu O21 -151.38(11) 12_667 2_655
Cu Ho Cu O21 -98.53(11) 3_665 2_655
O12 Cu O1 Cu 62.18(19) . 10_557
N11 Cu O1 Cu -68.0(7) . 10_557
O11 Cu O1 Cu -104.87(18) . 10_557
O21 Cu O1 Cu 165.49(18) 2_655 10_557
Ho Cu O1 Cu -112.6(2) . 10_557
O12 Cu O1 Ho 174.80(14) . .
N11 Cu O1 Ho 44.6(7) . .
O11 Cu O1 Ho 7.76(13) . .
O21 Cu O1 Ho -81.89(15) 2_655 .
O1 Ho O1 Cu -57.04(12) 3_665 .
O1 Ho O1 Cu 122.96(12) 2_655 .
O11 Ho O1 Cu -143.44(10) 12_667 .
O11 Ho O1 Cu -6.90(12) . .
O11 Ho O1 Cu -107.19(17) 10_557 .
O11 Ho O1 Cu 29.4(2) 3_665 .
O11 Ho O1 Cu 171.04(16) 11_657 .
O11 Ho O1 Cu 74.88(12) 2_655 .
Cu Ho O1 Cu -95.03(7) 12_667 .
Cu Ho O1 Cu -19.06(17) 3_665 .
O1 Ho O1 Cu 57.04(12) 3_665 10_557
O1 Ho O1 Cu -122.96(12) 2_655 10_557
O11 Ho O1 Cu -29.4(2) 12_667 10_557
O11 Ho O1 Cu 107.19(17) . 10_557
O11 Ho O1 Cu 6.89(12) 10_557 10_557
O11 Ho O1 Cu 143.44(10) 3_665 10_557
O11 Ho O1 Cu -74.88(12) 11_657 10_557
O11 Ho O1 Cu -171.04(16) 2_655 10_557
Cu Ho O1 Cu 19.06(17) 12_667 10_557
Cu Ho O1 Cu 95.02(7) 3_665 10_557
Cu Ho O1 Cu 114.1(2) . 10_557
O1 Cu O11 C11 175.0(4) . .
O12 Cu O11 C11 90.3(7) . .
N11 Cu O11 C11 3.9(4) . .
O21 Cu O11 C11 -95.6(4) 2_655 .
Ho Cu O11 C11 -177.5(4) . .
O1 Cu O11 Ho -7.46(12) . .
O12 Cu O11 Ho -92.2(6) . .
N11 Cu O11 Ho -178.58(17) . .
O21 Cu O11 Ho 81.95(14) 2_655 .
O1 Ho O11 C11 -41.4(5) 3_665 .
O1 Ho O11 C11 73.0(5) 2_655 .
O1 Ho O11 C11 -176.9(5) . .
O11 Ho O11 C11 -44.3(5) 12_667 .
O11 Ho O11 C11 -112.1(5) 10_557 .
O11 Ho O11 C11 28.6(5) 3_665 .
O11 Ho O11 C11 -179.9(5) 11_657 .
O11 Ho O11 C11 107.2(5) 2_655 .
Cu Ho O11 C11 -46.4(5) 12_667 .
Cu Ho O11 C11 -6.7(5) 3_665 .
Cu Ho O11 C11 176.5(6) . .
O1 Ho O11 Cu 142.11(14) 3_665 .
O1 Ho O11 Cu -103.47(17) 2_655 .
O1 Ho O11 Cu 6.57(11) . .
O11 Ho O11 Cu 139.24(16) 12_667 .
O11 Ho O11 Cu 71.43(14) 10_557 .
O11 Ho O11 Cu -147.83(12) 3_665 .
O11 Ho O11 Cu 3.61(12) 11_657 .
O11 Ho O11 Cu -69.31(17) 2_655 .
Cu Ho O11 Cu 137.13(9) 12_667 .
Cu Ho O11 Cu 176.82(13) 3_665 .
O1 Cu N11 C21 -49.4(9) . .
O12 Cu N11 C21 -179.5(4) . .
O11 Cu N11 C21 -12.5(4) . .
O21 Cu N11 C21 76.0(5) 2_655 .
Ho Cu N11 C21 -13.7(5) . .
Cu O21 C11 O11 1.0(8) 3_665 .
Cu O21 C11 C21 177.4(5) 3_665 .
Cu O11 C11 O21 -177.7(5) . .
Ho O11 C11 O21 6.1(9) . .
Cu O11 C11 C21 5.7(6) . .
Ho O11 C11 C21 -170.4(4) . .
Cu N11 C21 C411 -112.5(11) . .
Cu N11 C21 C31 153.0(8) . .
Cu N11 C21 C11 17.9(7) . .
Cu N11 C21 C311 125.8(6) . .
Cu N11 C21 C41 -90.2(6) . .
O21 C11 C21 C411 -60.1(12) . .
O11 C11 C21 C411 116.6(11) . .
O21 C11 C21 C31 31.9(11) . .
O11 C11 C21 C31 -151.4(8) . .
O21 C11 C21 N11 167.7(6) . .
O11 C11 C21 N11 -15.5(8) . .
O21 C11 C21 C311 61.1(9) . .
O11 C11 C21 C311 -122.1(8) . .
O21 C11 C21 C41 -83.3(9) . .
O11 C11 C21 C41 93.5(8) . .
O1 Cu O12 C12 -28.5(5) . .
N11 Cu O12 C12 140.2(5) . .
O11 Cu O12 C12 55.2(8) . .
O21 Cu O12 C12 -118.8(5) 2_655 .
Ho Cu O12 C12 -23.6(5) . .
Cu O12 C12 O12 -8.3(10) . 10_557
Cu O12 C12 C22 172.2(4) . .
O33 N13 O23 O33 31.5(14) 10_557 .
O13 N13 O23 O33 -141.6(15) . .
O23 N13 O23 O33 65(2) 10_557 .
N13 O23 O33 O33 -29.7(9) . 10_557
O33 N13 O33 O23 -151.6(11) 10_557 .
O13 N13 O33 O23 54(2) . .
O23 N13 O33 O23 -134.9(17) 10_557 .
O13 N13 O33 O33 -154.2(15) . 10_557
O23 N13 O33 O33 151.6(11) . 10_557
O23 N13 O33 O33 16.8(7) 10_557 10_557
C1E O1E C1E C2E 171(3) 10_556 .
C2E O1E C1E C2E 144(12) 10_556 .
C1E O1E C2E C1E -32(11) 10_556 .
C2E O1E C2E C1E -164(6) 10_556 .
