#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/80/4328070.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_4328070
loop_
_publ_author_name
'George J. Sopasis'
'Maria Orfanoudaki'
'Pavlos Zarmpas'
'Aggelos Philippidis'
'Milosz Siczek'
'Tadeusz Lis'
'James R. O'Brien'
'Constantinos J. Milios'
_publ_section_title
;
 2-Aminoisobutyric Acid in Co(II) and Co(II)/Ln(III) Chemistry:
 Homometallic and Heterometallic Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1170
_journal_page_last               1179
_journal_paper_doi               10.1021/ic2024007
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
;       
'C36 H69 Co6 N15 O24 Ho, N5 O15 Ho, 0.27011 (Ho (N O3)3 (Cl O4)0.35/(H2 O)0.15 
(H2 O)1.5), 0.65622 (Co (N O3)3 (H2 O)),0.17189 (Cl O4)' 
;
_chemical_formula_sum            'C72 H143.9 Cl0.54 Co13.45 Ho4.54 N46 O101.1'
_chemical_formula_weight         4832.36
_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            1
_cell_length_a                   14.844(4)
_cell_length_b                   14.844(4)
_cell_length_c                   22.236(8)
_cell_measurement_reflns_used    14464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.74
_cell_volume                     4243(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur PX with CCD Onyx camera'
_diffrn_measurement_method       φ
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24162
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    3.486
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.414
_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            'pale red'
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       plate
_exptl_crystal_F_000             2383
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0315
_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)+(0.0452P)²+1.2555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                2625
_reflns_number_total             4251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2024007_si_002_09.cif
_cod_data_source_block           complex_11
_cod_original_formula_sum
'C72 H143.90 Cl0.54 Co13.45 Ho4.54 N46 O101.10'
_cod_database_code               4328070
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_group
Ho1 Ho 0.3333 0.6667 0.7500 0.02992(11) Uani 1 6 d S .
Co Co 0.57224(3) 0.81491(3) 0.82520(3) 0.04394(15) Uani 1 1 d . .
O1 O 0.5000(2) 0.8224(2) 0.7500 0.0358(8) Uani 1 2 d S .
H1 H 0.4927 0.8858 0.7500 0.043 Uiso 1 2 calc SR .
O12 O 0.44660(16) 0.66178(16) 0.82650(12) 0.0372(6) Uani 1 1 d . .
O22 O 0.37109(19) 0.51388(19) 0.87944(14) 0.0495(7) Uani 1 1 d . .
N12 N 0.6210(3) 0.7483(3) 0.8901(2) 0.0795(14) Uani 1 1 d . .
H12A H 0.6746 0.7412 0.8746 0.095 Uiso 1 1 calc R .
H12B H 0.6466 0.7926 0.9225 0.095 Uiso 1 1 calc R .
C12 C 0.4449(3) 0.6036(3) 0.8691(2) 0.0435(9) Uani 1 1 d . .
C22 C 0.5378(3) 0.6453(3) 0.9112(2) 0.0492(10) Uani 1 1 d . .
C32 C 0.5035(4) 0.6620(4) 0.9712(3) 0.0868(17) Uani 1 1 d . .
H32A H 0.4926 0.7218 0.9691 0.130 Uiso 1 1 calc R .
H32B H 0.5571 0.6755 1.0013 0.130 Uiso 1 1 calc R .
H32C H 0.4383 0.5998 0.9827 0.130 Uiso 1 1 calc R .
C42 C 0.5765(4) 0.5678(4) 0.9133(3) 0.0864(18) Uani 1 1 d . .
H42A H 0.6336 0.5916 0.9423 0.130 Uiso 1 1 calc R .
H42B H 0.6013 0.5625 0.8734 0.130 Uiso 1 1 calc R .
H42C H 0.5195 0.4995 0.9256 0.130 Uiso 1 1 calc R .
N1 N 0.6934(2) 0.9676(2) 0.83159(18) 0.0587(10) Uani 1 1 d . .
C1 C 0.7427(3) 1.0519(3) 0.8434(2) 0.0562(12) Uani 1 1 d . .
C2 C 0.8047(4) 1.1605(3) 0.8611(3) 0.0888(19) Uani 1 1 d . .
H2A H 0.8324 1.2039 0.8251 0.133 Uiso 1 1 calc R .
H2B H 0.8624 1.1695 0.8866 0.133 Uiso 1 1 calc R .
H2C H 0.7610 1.1812 0.8834 0.133 Uiso 1 1 calc R .
N13 N 0.7429(4) 0.7939(4) 0.7500 0.080(2) Uani 1 2 d S .
O13 O 0.6503(3) 0.7804(3) 0.7500 0.0537(11) Uani 1 2 d S .
O23 O 0.7849(3) 0.7995(4) 0.7020(2) 0.1238(19) Uani 1 1 d . .
Ho2 Ho 0.6667 0.3333 0.7500 0.03380(11) Uani 1 6 d S .
N11 N 0.5720(3) 0.4611(3) 0.7500 0.0498(12) Uani 1 2 d S .
O11 O 0.6679(3) 0.4963(3) 0.7500 0.0851(19) Uani 1 2 d S .
O21 O 0.5330(3) 0.5166(3) 0.7500 0.0620(12) Uani 1 2 d S .
O31 O 0.5199(3) 0.3645(3) 0.7500 0.0882(19) Uani 1 2 d S .
N14 N 0.6667 0.3333 0.6217(4) 0.0590(18) Uani 1 3 d S .
O14 O 0.7297(17) 0.334(3) 0.6521(7) 0.142(11) Uani 0.33 1 d P .
O24 O 0.6667 0.3333 0.5670(3) 0.100(2) Uani 1 3 d S .
O34 O 0.598(3) 0.334(4) 0.6536(9) 0.178(12) Uani 0.33 1 d P .
Ho3 Ho 0.0000 1.0000 1.0000 0.0409(3) Uani 0.270(3) 6 d SP 1
Co5 Co 0.0000 1.0000 1.0000 0.0409(3) Uani 0.730(3) 6 d SP 1
N15 N 0.0419(11) 0.8417(10) 0.9990(6) 0.127(8) Uani 0.1351(17) 1 d PD 1
O15 O 0.051(3) 0.7568(19) 0.993(3) 0.087(13) Uani 0.1351(17) 1 d PD 1
O25 O 0.008(3) 0.863(2) 0.9495(11) 0.089(12) Uani 0.1351(17) 1 d PD 1
O35 O 0.065(2) 0.8966(19) 1.0500(8) 0.065(8) Uani 0.1351(17) 1 d PD 1
N16 N 0.0419(11) 0.8417(10) 0.9990(6) 0.127(8) Uani 0.3649(17) 1 d PD 2
O16 O 0.076(3) 0.774(3) 0.9915(15) 0.34(2) Uani 0.3649(17) 1 d PD 2
O26 O 0.1230(11) 0.9323(15) 0.9896(13) 0.187(15) Uani 0.3649(17) 1 d PD 2
O36 O -0.0471(16) 0.8273(15) 1.0198(9) 0.27(3) Uani 0.3649(17) 1 d PD 2
Cl1 Cl 0.0000 1.0000 0.8326(13) 0.055(10) Uani 0.047 3 d SP .
O1W O -0.010(3) 0.9630(12) 0.8843(11) 0.080(7) Uani 0.20 1 d P .
Cl2 Cl 0.0000 1.0000 0.7896(11) 0.089(11) Uani 0.088 3 d SP .
O2W O 0.0000 1.0000 0.7500 0.041(5) Uani 0.30 6 d SP .
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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 '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 Ho1 O1 120.001(1) 2_665 .
O1 Ho1 O1 119.999(1) 2_665 3_565
O1 Ho1 O1 120.000(1) . 3_565
O1 Ho1 O12 135.28(6) 2_665 10_557
O1 Ho1 O12 68.35(7) . 10_557
O1 Ho1 O12 70.02(7) 3_565 10_557
O1 Ho1 O12 70.02(7) 2_665 12_567
O1 Ho1 O12 135.28(6) . 12_567
O1 Ho1 O12 68.35(7) 3_565 12_567
O12 Ho1 O12 75.98(9) 10_557 12_567
O1 Ho1 O12 135.28(6) 2_665 .
O1 Ho1 O12 68.35(7) . .
O1 Ho1 O12 70.02(7) 3_565 .
O12 Ho1 O12 89.41(12) 10_557 .
O12 Ho1 O12 138.37(4) 12_567 .
O1 Ho1 O12 68.35(7) 2_665 11_667
O1 Ho1 O12 70.02(7) . 11_667
O1 Ho1 O12 135.29(6) 3_565 11_667
O12 Ho1 O12 75.98(9) 10_557 11_667
O12 Ho1 O12 75.98(9) 12_567 11_667
O12 Ho1 O12 138.37(5) . 11_667
O1 Ho1 O12 70.02(7) 2_665 3_565
O1 Ho1 O12 135.28(6) . 3_565
O1 Ho1 O12 68.35(7) 3_565 3_565
O12 Ho1 O12 138.37(4) 10_557 3_565
O12 Ho1 O12 89.41(12) 12_567 3_565
O12 Ho1 O12 75.98(9) . 3_565
O12 Ho1 O12 138.37(4) 11_667 3_565
O1 Ho1 O12 68.35(7) 2_665 2_665
O1 Ho1 O12 70.02(7) . 2_665
O1 Ho1 O12 135.28(6) 3_565 2_665
O12 Ho1 O12 138.37(5) 10_557 2_665
O12 Ho1 O12 138.37(4) 12_567 2_665
O12 Ho1 O12 75.98(9) . 2_665
O12 Ho1 O12 89.40(12) 11_667 2_665
O12 Ho1 O12 75.98(9) 3_565 2_665
O1 Co O22 92.31(11) . 2_665
O1 Co N12 157.54(15) . .
O22 Co N12 98.93(16) 2_665 .
O1 Co N1 100.97(13) . .
O22 Co N1 87.59(13) 2_665 .
N12 Co N1 98.89(14) . .
O1 Co O12 82.08(11) . .
O22 Co O12 88.36(10) 2_665 .
N12 Co O12 78.89(12) . .
N1 Co O12 175.03(14) . .
O1 Co O13 75.12(10) . .
O22 Co O13 167.13(10) 2_665 .
N12 Co O13 93.84(16) . .
N1 Co O13 92.07(15) . .
O12 Co O13 92.52(12) . .
Co O1 Co 111.81(14) 10_557 .
Co O1 Ho1 105.51(9) 10_557 .
Co O1 Ho1 105.51(9) . .
Co O1 H1 111.2 10_557 .
Co O1 H1 111.2 . .
Ho1 O1 H1 111.2 . .
C12 O12 Co 116.8(2) . .
C12 O12 Ho1 139.9(2) . .
Co O12 Ho1 102.27(9) . .
C12 O22 Co 126.5(3) . 3_565
C22 N12 Co 113.8(2) . .
C22 N12 H12A 108.8 . .
Co N12 H12A 108.8 . .
C22 N12 H12B 108.8 . .
Co N12 H12B 108.8 . .
H12A N12 H12B 107.7 . .
O22 C12 O12 124.7(3) . .
O22 C12 C22 116.9(3) . .
O12 C12 C22 118.4(3) . .
N12 C22 C32 106.8(4) . .
N12 C22 C42 110.8(4) . .
C32 C22 C42 112.8(4) . .
N12 C22 C12 110.0(3) . .
C32 C22 C12 107.6(3) . .
C42 C22 C12 108.7(3) . .
C22 C32 H32A 109.5 . .
C22 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C22 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C22 C42 H42A 109.5 . .
C22 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C22 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C1 N1 Co 163.9(4) . .
N1 C1 C2 177.7(6) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O23 N13 O23 122.4(6) . 10_557
O23 N13 O13 118.8(3) . .
O23 N13 O13 118.8(3) 10_557 .
N13 O13 Co 126.89(14) . .
N13 O13 Co 126.89(14) . 10_557
Co O13 Co 96.91(13) . 10_557
O14 Ho2 O14 39.9(5) 3_665 .
O14 Ho2 O14 39.9(5) 3_665 2_655
O14 Ho2 O14 39.9(5) . 2_655
O14 Ho2 O14 133.6(6) 3_665 12_667
O14 Ho2 O14 157.3(3) . 12_667
O14 Ho2 O14 157.3(3) 2_655 12_667
O14 Ho2 O14 157.3(3) 3_665 10_557
O14 Ho2 O14 133.6(6) . 10_557
O14 Ho2 O14 157.3(3) 2_655 10_557
O14 Ho2 O14 39.9(5) 12_667 10_557
O14 Ho2 O14 157.3(3) 3_665 11_657
O14 Ho2 O14 157.3(3) . 11_657
O14 Ho2 O14 133.6(6) 2_655 11_657
O14 Ho2 O14 39.9(5) 12_667 11_657
O14 Ho2 O14 39.9(5) 10_557 11_657
O14 Ho2 O34 23.6(7) 3_665 2_655
O14 Ho2 O34 24.3(5) . 2_655
O14 Ho2 O34 48.8(4) 2_655 2_655
O14 Ho2 O34 137.8(4) 12_667 2_655
O14 Ho2 O34 138.2(6) 10_557 2_655
O14 Ho2 O34 177.5(6) 11_657 2_655
O14 Ho2 O34 48.8(4) 3_665 3_665
O14 Ho2 O34 23.6(7) . 3_665
O14 Ho2 O34 24.3(5) 2_655 3_665
O14 Ho2 O34 177.5(6) 12_667 3_665
O14 Ho2 O34 137.8(4) 10_557 3_665
O14 Ho2 O34 138.2(6) 11_657 3_665
O34 Ho2 O34 44.0(8) 2_655 3_665
O14 Ho2 O34 24.3(5) 3_665 .
O14 Ho2 O34 48.8(4) . .
O14 Ho2 O34 23.6(7) 2_655 .
O14 Ho2 O34 138.2(6) 12_667 .
O14 Ho2 O34 177.5(6) 10_557 .
O14 Ho2 O34 137.8(4) 11_657 .
O14 Ho2 O34 138.2(6) 3_665 10_557
O14 Ho2 O34 177.5(6) . 10_557
O34 Ho2 O34 155.0(4) 2_655 10_557
O34 Ho2 O34 155.0(4) 3_665 10_557
O34 Ho2 O34 128.7(9) . 10_557
O14 Ho2 O34 177.5(6) 3_665 12_667
O14 Ho2 O34 137.8(4) . 12_667
O14 Ho2 O34 138.2(6) 2_655 12_667
O34 Ho2 O34 155.0(4) 2_655 12_667
O34 Ho2 O34 128.7(9) 3_665 12_667
O34 Ho2 O34 155.0(4) . 12_667
O14 Ho2 O34 137.8(4) 3_665 11_657
O14 Ho2 O34 138.2(6) . 11_657
O14 Ho2 O34 177.5(6) 2_655 11_657
O34 Ho2 O34 128.7(9) 2_655 11_657
O34 Ho2 O34 155.0(4) 3_665 11_657
O34 Ho2 O34 155.0(4) . 11_657
O21 N11 O31 123.1(4) . .
O21 N11 O11 122.9(4) . .
O31 N11 O11 114.0(4) . .
O21 N11 Ho2 179.1(4) . .
N11 O11 Ho2 98.3(3) . .
N11 O31 Ho2 96.8(3) . .
O14 N14 O14 89.0(11) 3_665 .
O14 N14 O14 89.0(11) 3_665 2_655
O14 N14 O14 89.0(11) . 2_655
O14 N14 O24 126.0(7) 3_665 .
O14 N14 O24 126.0(7) . .
O14 N14 O24 126.0(7) 2_655 .
O14 N14 O34 109.5(10) . .
O24 N14 O34 124.6(9) . .
O14 N14 O34 109.4(10) 3_665 3_665
O14 N14 O34 49.0(12) 2_655 3_665
O24 N14 O34 124.6(9) . 3_665
O34 N14 O34 91.0(13) . 3_665
O14 N14 O34 109.4(10) 2_655 2_655
O24 N14 O34 124.6(9) . 2_655
O34 N14 O34 91.0(13) . 2_655
O34 N14 O34 91.0(13) 3_665 2_655
O24 N14 Ho2 180.000(2) . .
O34 O14 O34 130(2) 3_665 2_655
O34 O14 N14 71.6(16) 3_665 .
O34 O14 N14 70.6(17) 2_655 .
O34 O14 Ho2 78.8(18) 3_665 .
O34 O14 Ho2 78.4(17) 2_655 .
N14 O14 Ho2 102.8(8) . .
O14 O34 O14 110(2) 2_655 3_665
N14 O34 Ho2 98.9(10) . .
O36 Ho3 O36 116.5(3) 7_577 8_457
O36 Ho3 O36 63.5(3) 7_577 3_465
O36 Ho3 O36 63.4(3) 8_457 3_465
O36 Ho3 O36 179.999(5) 7_577 .
O36 Ho3 O36 116.5(3) 3_465 .
O36 Ho3 O36 179.998(2) 8_457 2_675
O36 Ho3 O36 116.5(3) 3_465 2_675
O36 Ho3 O36 116.5(3) . 2_675
O36 Ho3 O36 116.5(3) 7_577 9_667
O36 Ho3 O36 116.6(3) 8_457 9_667
O36 Ho3 O36 180.0(8) 3_465 9_667
O36 Ho3 O25 137.2(8) 8_457 2_675
O36 Ho3 O25 105.6(10) 3_465 2_675
O36 Ho3 O25 137.0(9) . 2_675
O36 Ho3 O25 74.4(10) 9_667 2_675
O36 Ho3 O25 137.2(8) 7_577 .
O36 Ho3 O25 74.4(10) 8_457 .
O36 Ho3 O25 137.0(9) 3_465 .
O36 Ho3 O25 105.6(10) 2_675 .
O25 Ho3 O25 99.4(7) 2_675 .
O36 Ho3 O25 105.6(10) 8_457 7_577
O36 Ho3 O25 43.0(8) 3_465 7_577
O36 Ho3 O25 137.2(8) . 7_577
O36 Ho3 O25 74.4(10) 2_675 7_577
O36 Ho3 O25 137.0(9) 9_667 7_577
O25 Ho3 O25 80.6(8) 2_675 7_577
O25 Ho3 O25 179.998(15) . 7_577
O36 Ho3 O25 137.0(9) 7_577 8_457
O36 Ho3 O25 42.8(8) 8_457 8_457
O36 Ho3 O25 74.4(10) 3_465 8_457
O36 Ho3 O25 43.0(9) . 8_457
O36 Ho3 O25 137.2(8) 2_675 8_457
O36 Ho3 O25 105.6(10) 9_667 8_457
O25 Ho3 O25 179.998(5) 2_675 8_457
O25 Ho3 O25 80.6(7) . 8_457
O25 Ho3 O25 99.4(7) 7_577 8_457
O36 Ho3 O25 74.4(10) 7_577 3_465
O36 Ho3 O25 105.6(10) . 3_465
O36 Ho3 O25 137.0(9) 2_675 3_465
O36 Ho3 O25 137.2(8) 9_667 3_465
O25 Ho3 O25 99.4(7) 2_675 3_465
O25 Ho3 O25 99.4(7) . 3_465
O25 Ho3 O25 80.6(7) 7_577 3_465
O25 Ho3 O25 80.6(7) 8_457 3_465
O36 Ho3 O25 105.6(10) 7_577 9_667
O36 Ho3 O25 137.0(9) 8_457 9_667
O36 Ho3 O25 137.2(8) 3_465 9_667
O36 Ho3 O25 74.4(10) . 9_667
O25 Ho3 O25 80.6(7) 2_675 9_667
O25 Ho3 O25 80.6(7) . 9_667
O25 Ho3 O25 99.4(7) 7_577 9_667
O25 Ho3 O25 99.4(7) 8_457 9_667
O25 Ho3 O25 179.998(11) 3_465 9_667
O25 N15 O15 112(3) . .
O25 N15 O35 124.6(15) . .
O15 N15 O35 123(3) . .
O25 N15 Ho3 60.8(11) . .
O15 N15 Ho3 172(2) . .
O35 N15 Ho3 64.0(9) . .
N15 O25 O35 115(3) . 8_457
N15 O25 Ho3 90.2(12) . .
O35 O25 Ho3 75.0(13) 8_457 .
N15 O35 O25 120(2) . 9_667
N15 O35 Ho3 86.5(10) . .
O25 O35 Ho3 69.4(11) 9_667 .
O36 O26 N16 57(4) 9_667 9_667
O36 O26 Ho3 60(6) 9_667 .
N16 O26 Ho3 82.0(9) 9_667 .
O26 O36 Ho3 113(6) 8_457 .
N16 O36 Ho3 86.2(9) 8_457 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O1 2.397(3) 2_665
Ho1 O1 2.397(3) .
Ho1 O1 2.397(3) 3_565
Ho1 O12 2.418(2) 10_557
Ho1 O12 2.418(2) 12_567
Ho1 O12 2.418(2) .
Ho1 O12 2.418(2) 11_667
Ho1 O12 2.418(2) 3_565
Ho1 O12 2.418(2) 2_665
Co O1 2.0193(18) .
Co O22 2.070(3) 2_665
Co N12 2.074(4) .
Co N1 2.078(3) .
Co O12 2.099(2) .
Co O13 2.234(2) .
O1 Co 2.0193(18) 10_557
O1 H1 1.0000 .
O12 C12 1.272(4) .
O22 C12 1.252(4) .
O22 Co 2.070(3) 3_565
N12 C22 1.482(5) .
N12 H12A 0.9200 .
N12 H12B 0.9200 .
C12 C22 1.521(5) .
C22 C32 1.493(7) .
C22 C42 1.520(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
N1 C1 1.119(5) .
C1 C2 1.455(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
N13 O23 1.219(5) .
N13 O23 1.219(5) 10_557
N13 O13 1.286(6) .
O13 Co 2.234(2) 10_557
Ho2 O14 2.369(15) 3_665
Ho2 O14 2.369(15) .
Ho2 O14 2.369(15) 2_655
Ho2 O14 2.369(15) 12_667
Ho2 O14 2.369(15) 10_557
Ho2 O14 2.369(15) 11_657
Ho2 O34 2.378(19) 2_655
Ho2 O34 2.378(19) 3_665
Ho2 O34 2.378(19) .
Ho2 O34 2.378(19) 10_557
Ho2 O34 2.378(19) 12_667
Ho2 O34 2.378(19) 11_657
N11 O21 1.221(5) .
N11 O31 1.243(5) .
N11 O11 1.247(5) .
N14 O14 1.152(14) 3_665
N14 O14 1.152(14) .
N14 O14 1.152(14) 2_655
N14 O24 1.216(9) .
N14 O34 1.25(2) .
Ho3 O36 2.34(2) .
Ho3 O25 2.37(2) .
N15 O25 1.318(17) .
N15 O15 1.338(18) .
N15 O35 1.339(16) .
Cl1 Cl2 0.96(4) .
Cl2 Cl2 1.76(5) 10_557
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
O22 Co O1 Co 168.66(13) 2_665 10_557
N12 Co O1 Co -71.1(4) . 10_557
N1 Co O1 Co 80.67(16) . 10_557
O12 Co O1 Co -103.31(14) . 10_557
O13 Co O1 Co -8.56(14) . 10_557
O22 Co O1 Ho1 -77.14(11) 2_665 .
N12 Co O1 Ho1 43.1(4) . .
N1 Co O1 Ho1 -165.13(13) . .
O12 Co O1 Ho1 10.89(10) . .
O13 Co O1 Ho1 105.64(13) . .
O1 Ho1 O1 Co -120.75(9) 2_665 10_557
O1 Ho1 O1 Co 59.25(9) 3_565 10_557
O12 Ho1 O1 Co 10.06(9) 10_557 10_557
O12 Ho1 O1 Co -29.47(17) 12_567 10_557
O12 Ho1 O1 Co 108.43(13) . 10_557
O12 Ho1 O1 Co -72.29(10) 11_667 10_557
O12 Ho1 O1 Co 147.97(8) 3_565 10_557
O12 Ho1 O1 Co -169.21(12) 2_665 10_557
O1 Ho1 O1 Co 120.75(9) 2_665 .
O1 Ho1 O1 Co -59.25(9) 3_565 .
O12 Ho1 O1 Co -108.43(13) 10_557 .
O12 Ho1 O1 Co -147.96(7) 12_567 .
O12 Ho1 O1 Co -10.06(9) . .
O12 Ho1 O1 Co 169.21(12) 11_667 .
O12 Ho1 O1 Co 29.47(17) 3_565 .
O12 Ho1 O1 Co 72.29(10) 2_665 .
O1 Co O12 C12 178.8(3) . .
O22 Co O12 C12 -88.7(3) 2_665 .
N12 Co O12 C12 10.8(3) . .
O13 Co O12 C12 104.2(3) . .
O1 Co O12 Ho1 -10.64(9) . .
O22 Co O12 Ho1 81.92(11) 2_665 .
N12 Co O12 Ho1 -178.65(16) . .
O13 Co O12 Ho1 -85.23(10) . .
O1 Ho1 O12 C12 65.1(4) 2_665 .
O1 Ho1 O12 C12 176.4(4) . .
O1 Ho1 O12 C12 -47.8(4) 3_565 .
O12 Ho1 O12 C12 -116.7(4) 10_557 .
O12 Ho1 O12 C12 -48.8(3) 12_567 .
O12 Ho1 O12 C12 175.4(4) 11_667 .
O12 Ho1 O12 C12 23.9(4) 3_565 .
O12 Ho1 O12 C12 102.7(3) 2_665 .
O1 Ho1 O12 Co -101.79(13) 2_665 .
O1 Ho1 O12 Co 9.54(8) . .
O1 Ho1 O12 Co 145.32(11) 3_565 .
O12 Ho1 O12 Co 76.41(10) 10_557 .
O12 Ho1 O12 Co 144.31(12) 12_567 .
O12 Ho1 O12 Co 8.51(9) 11_667 .
O12 Ho1 O12 Co -142.97(8) 3_565 .
O12 Ho1 O12 Co -64.21(13) 2_665 .
O1 Co N12 C22 -45.6(6) . .
O22 Co N12 C22 73.5(3) 2_665 .
N1 Co N12 C22 162.5(3) . .
O12 Co N12 C22 -13.0(3) . .
O13 Co N12 C22 -104.8(3) . .
Co O22 C12 O12 9.0(6) 3_565 .
Co O22 C12 C22 -171.8(3) 3_565 .
Co O12 C12 O22 173.2(3) . .
Ho1 O12 C12 O22 7.6(6) . .
Co O12 C12 C22 -6.1(4) . .
Ho1 O12 C12 C22 -171.7(2) . .
Co N12 C22 C32 -102.9(4) . .
Co N12 C22 C42 133.8(4) . .
Co N12 C22 C12 13.6(5) . .
O22 C12 C22 N12 175.7(4) . .
O12 C12 C22 N12 -5.0(5) . .
O22 C12 C22 C32 -68.3(5) . .
O12 C12 C22 C32 111.0(4) . .
O22 C12 C22 C42 54.2(5) . .
O12 C12 C22 C42 -126.5(4) . .
O1 Co N1 C1 93.9(13) . .
O22 Co N1 C1 2.1(13) 2_665 .
N12 Co N1 C1 -96.6(13) . .
O13 Co N1 C1 169.2(13) . .
O23 N13 O13 Co -159.8(4) . .
O23 N13 O13 Co 21.0(8) 10_557 .
O23 N13 O13 Co -21.0(8) . 10_557
O23 N13 O13 Co 159.8(4) 10_557 10_557
O1 Co O13 N13 155.1(4) . .
O22 Co O13 N13 142.6(5) 2_665 .
N12 Co O13 N13 -44.7(4) . .
N1 Co O13 N13 54.3(4) . .
O12 Co O13 N13 -123.8(4) . .
O1 Co O13 Co 7.23(11) . 10_557
O22 Co O13 Co -5.3(6) 2_665 10_557
N12 Co O13 Co 167.37(13) . 10_557
N1 Co O13 Co -93.58(14) . 10_557
O12 Co O13 Co 88.34(12) . 10_557
