#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:00:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178832 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/86/4108643.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_4108643
loop_
_publ_author_name
'Eugenio Coronado'
'José R. Galán-Mascarós'
'Carlos Martí-Gastaldo'
_publ_section_title
;
 Single Chain Magnets Based on the Oxalate Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14987
_journal_page_last               14989
_journal_paper_doi               10.1021/ja806298t
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C42 H55 Co2 Cr2 F K N O40'
_chemical_formula_weight         1493.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 112.7100(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9240(2)
_cell_length_b                   36.6840(11)
_cell_length_c                   11.4110(3)
_cell_measurement_reflns_used    6690
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      1.93
_cell_volume                     3445.98(16)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Crystal Maker 7.2.4'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'NONIUS kappa CCD'
_diffrn_measurement_method       'phiω 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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10835
_diffrn_reflns_theta_full        26.71
_diffrn_reflns_theta_max         26.71
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995(
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       needle
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0003(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1004P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                3693
_reflns_number_total             6690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja806298t_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P 21/m '
_cod_database_code               4108643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Cr1 Cr 0.41995(8) 0.10385(2) 0.34589(6) 0.0424(2) Uani 1 1 d .
O3 O -0.1582(3) 0.14270(10) 0.5850(3) 0.0505(8) Uani 1 1 d .
O4 O -0.1158(4) 0.07705(10) 0.4935(3) 0.0517(8) Uani 1 1 d .
C1 C -0.2770(5) 0.12676(14) 0.5086(4) 0.0443(11) Uani 1 1 d .
C2 C -0.2530(5) 0.09008(14) 0.4537(4) 0.0438(11) Uani 1 1 d .
O5 O -0.4246(3) 0.13805(10) 0.4699(3) 0.0513(8) Uani 1 1 d .
O6 O -0.3807(3) 0.07551(10) 0.3717(3) 0.0491(8) Uani 1 1 d .
O7 O 0.2797(4) 0.07106(10) 0.2154(3) 0.0538(8) Uani 1 1 d .
O8 O 0.4277(4) 0.13052(10) 0.2000(3) 0.0541(9) Uani 1 1 d .
C3 C 0.2551(6) 0.08075(16) 0.1040(4) 0.0568(13) Uani 1 1 d .
C4 C 0.3430(6) 0.11564(18) 0.0926(4) 0.0606(14) Uani 1 1 d .
O9 O 0.1695(6) 0.06388(14) 0.0078(3) 0.0952(16) Uani 1 1 d .
O10 O 0.3346(6) 0.12748(17) -0.0090(3) 0.1054(18) Uani 1 1 d .
O11 O 0.3911(4) 0.07700(10) 0.4864(3) 0.0514(8) Uani 1 1 d .
O12 O 0.2338(3) 0.13256(10) 0.3475(3) 0.0480(8) Uani 1 1 d .
C5 C 0.2810(5) 0.09062(15) 0.5187(4) 0.0440(11) Uani 1 1 d .
C6 C 0.1930(5) 0.12337(15) 0.4390(4) 0.0489(12) Uani 1 1 d .
O13 O 0.2427(4) 0.08045(10) 0.6063(3) 0.0537(9) Uani 1 1 d .
O14 O 0.0875(4) 0.13905(11) 0.4675(3) 0.0567(9) Uani 1 1 d .
Co1 Co 0.05786(7) 0.11279(2) 0.62248(5) 0.0467(2) Uani 1 1 d .
O1 O 0.2215(4) 0.14891(13) 0.7469(3) 0.0723(11) Uani 1 1 d .
O2 O 0.0279(4) 0.08516(12) 0.7678(3) 0.0627(10) Uani 1 1 d .
C11 C 0.3518(8) -0.0513(2) 0.0193(8) 0.095(2) Uani 1 1 d .
H11A H 0.2891 -0.0744 0.0033 0.142 Uiso 1 1 calc .
H11B H 0.4689 -0.0574 0.0571 0.142 Uiso 1 1 calc .
C12 C 0.3125(8) -0.0306(2) -0.1048(7) 0.092(2) Uani 1 1 d .
H12A H 0.3682 -0.0067 -0.0876 0.138 Uiso 1 1 calc .
H12B H 0.3511 -0.0446 -0.1619 0.138 Uiso 1 1 calc .
C13 C -0.0943(9) 0.00840(19) 0.2826(6) 0.0795(18) Uani 1 1 d .
H13A H -0.1418 -0.0163 0.2730 0.119 Uiso 1 1 calc .
H13B H -0.1325 0.0227 0.3394 0.119 Uiso 1 1 calc .
C14 C 0.0860(10) 0.0062(2) 0.3374(5) 0.084(2) Uani 1 1 d .
H14A H 0.1325 0.0305 0.3348 0.126 Uiso 1 1 calc .
H14B H 0.1243 -0.0016 0.4273 0.126 Uiso 1 1 calc .
C15 C 0.3139(7) -0.0204(2) 0.3085(5) 0.0804(19) Uani 1 1 d .
H15A H 0.3623 -0.0287 0.3979 0.121 Uiso 1 1 calc .
H15B H 0.3552 0.0044 0.3040 0.121 Uiso 1 1 calc .
C16 C 0.3603(7) -0.0458(2) 0.2259(7) 0.085(2) Uani 1 1 d .
H16A H 0.4792 -0.0499 0.2623 0.127 Uiso 1 1 calc .
H16B H 0.3055 -0.0696 0.2200 0.127 Uiso 1 1 calc .
O101 O -0.1422(5) 0.02542(13) 0.1638(3) 0.0726(11) Uani 1 1 d .
O102 O 0.1407(4) -0.01966(11) 0.2658(3) 0.0645(10) Uani 1 1 d .
O103 O 0.3112(5) -0.02948(13) 0.1011(4) 0.0760(11) Uani 1 1 d .
C21 C -0.0783(12) 0.2169(3) -0.2118(7) 0.125(3) Uani 1 1 d .
H21A H -0.0150 0.2159 -0.2663 0.188 Uiso 1 1 calc .
H21B H -0.1951 0.2167 -0.2677 0.188 Uiso 1 1 calc .
C22 C -0.0418(11) 0.1855(3) -0.1309(7) 0.108(3) Uani 1 1 d .
H22A H -0.0597 0.1631 -0.1832 0.162 Uiso 1 1 calc .
H22B H 0.0739 0.1861 -0.0722 0.162 Uiso 1 1 calc .
C23 C -0.1287(15) 0.1532(3) 0.0088(11) 0.142(4) Uani 1 1 d .
H23A H -0.0129 0.1486 0.0620 0.212 Uiso 1 1 calc .
H23B H -0.1694 0.1324 -0.0503 0.212 Uiso 1 1 calc .
C24 C -0.2239(12) 0.1556(3) 0.0930(9) 0.117(3) Uani 1 1 d .
H24A H -0.3412 0.1579 0.0401 0.176 Uiso 1 1 calc .
H24B H -0.2073 0.1331 0.1446 0.176 Uiso 1 1 calc .
C25 C -0.2335(8) 0.1861(2) 0.2686(7) 0.088(2) Uani 1 1 d .
H25A H -0.2033 0.1633 0.3188 0.133 Uiso 1 1 calc .
H25B H -0.3535 0.1878 0.2306 0.133 Uiso 1 1 calc .
C26 C -0.1652(9) 0.2181(3) 0.3534(6) 0.092(2) Uani 1 1 d .
H26A H -0.1991 0.2174 0.4264 0.138 Uiso 1 1 calc .
H26B H -0.0451 0.2176 0.3865 0.138 Uiso 1 1 calc .
O201 O -0.0406(10) 0.2500 -0.1391(6) 0.103(2) Uani 1 2 d S
O202 O -0.1413(8) 0.18455(19) -0.0599(5) 0.1172(19) Uani 1 1 d .
O203 O -0.1726(5) 0.18539(13) 0.1718(4) 0.0834(12) Uani 1 1 d .
O204 O -0.2242(8) 0.2500 0.2819(5) 0.0843(18) Uani 1 2 d S
C31 C 0.4348(9) 0.2500 0.3933(8) 0.067(2) Uani 1 2 d S
C32 C 0.3635(7) 0.21812(19) 0.3503(6) 0.0817(19) Uani 1 1 d .
H32 H 0.4174 0.1959 0.3841 0.098 Uiso 1 1 calc R
C33 C 0.2076(7) 0.21796(18) 0.2542(6) 0.0732(16) Uani 1 1 d .
H33 H 0.1559 0.1955 0.2205 0.088 Uiso 1 1 calc R
C34 C 0.1304(9) 0.2500 0.2092(7) 0.0540(17) Uani 1 2 d S
N1 N -0.0358(7) 0.2500 0.1153(5) 0.0529(14) Uani 1 2 d S
H1N H -0.0700 0.2266 0.0950 0.079 Uiso 0.50 1 calc PR
H2N H -0.0396 0.2619 0.0442 0.079 Uiso 0.50 1 calc PR
H3N H -0.1016 0.2614 0.1479 0.079 Uiso 0.50 1 calc PR
F1 F 0.5868(6) 0.2500 0.4894(6) 0.1065(19) Uani 1 2 d S
K1 K 0.0000 0.0000 0.0000 0.0546(4) Uani 1 2 d S
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'
O O 0.0106 0.0060 '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'
Cr Cr 0.3209 0.6236 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O7 Cr1 O8 83.20(14) . .
O7 Cr1 O12 92.40(14) . .
O8 Cr1 O12 92.70(14) . .
O7 Cr1 O6 93.72(14) . 1_655
O8 Cr1 O6 93.70(14) . 1_655
O12 Cr1 O6 171.62(12) . 1_655
O7 Cr1 O11 93.78(14) . .
O8 Cr1 O11 174.98(13) . .
O12 Cr1 O11 83.39(13) . .
O6 Cr1 O11 90.49(13) 1_655 .
O7 Cr1 O5 174.81(13) . 1_655
O8 Cr1 O5 92.63(14) . 1_655
O12 Cr1 O5 90.87(13) . 1_655
O6 Cr1 O5 83.45(13) 1_655 1_655
O11 Cr1 O5 90.60(14) . 1_655
C1 O3 Co1 111.5(3) . .
C2 O4 Co1 111.9(3) . .
O3 C1 O5 125.4(5) . .
O3 C1 C2 119.3(4) . .
O5 C1 C2 115.4(4) . .
O4 C2 O6 126.0(5) . .
O4 C2 C1 117.9(4) . .
O6 C2 C1 116.1(4) . .
C1 O5 Cr1 112.4(3) . 1_455
C2 O6 Cr1 112.6(3) . 1_455
C3 O7 Cr1 114.1(3) . .
C4 O8 Cr1 113.5(3) . .
O9 C3 O7 124.4(5) . .
O9 C3 C4 120.3(4) . .
O7 C3 C4 115.3(4) . .
O10 C4 O8 123.8(6) . .
O10 C4 C3 122.4(5) . .
O8 C4 C3 113.8(4) . .
C3 O9 K1 126.5(4) . .
C5 O11 Cr1 113.2(3) . .
C6 O12 Cr1 111.9(3) . .
O13 C5 O11 127.0(4) . .
O13 C5 C6 118.7(4) . .
O11 C5 C6 114.3(4) . .
O14 C6 O12 124.9(5) . .
O14 C6 C5 118.3(4) . .
O12 C6 C5 116.8(4) . .
C5 O13 Co1 112.0(3) . .
C6 O14 Co1 110.9(3) . .
O2 Co1 O1 92.25(15) . .
O2 Co1 O13 98.32(14) . .
O1 Co1 O13 92.98(15) . .
O2 Co1 O3 91.53(14) . .
O1 Co1 O3 98.80(15) . .
O13 Co1 O3 164.33(12) . .
O2 Co1 O14 177.33(16) . .
O1 Co1 O14 89.97(14) . .
O13 Co1 O14 80.06(12) . .
O3 Co1 O14 89.61(13) . .
O2 Co1 O4 88.13(14) . .
O1 Co1 O4 178.16(16) . .
O13 Co1 O4 88.74(13) . .
O3 Co1 O4 79.39(12) . .
O14 Co1 O4 89.71(14) . .
O103 C11 C12 108.2(6) . .
O103 C11 H11A 110.1 . .
C12 C11 H11A 110.1 . .
O103 C11 H11B 110.1 . .
C12 C11 H11B 110.1 . .
H11A C11 H11B 108.4 . .
O101 C12 C11 109.2(5) 3 .
O101 C12 H12A 109.8 3 .
C11 C12 H12A 109.8 . .
O101 C12 H12B 109.8 3 .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
O101 C13 C14 107.9(5) . .
O101 C13 H13A 110.1 . .
C14 C13 H13A 110.1 . .
O101 C13 H13B 110.1 . .
C14 C13 H13B 110.1 . .
H13A C13 H13B 108.4 . .
O102 C14 C13 110.1(5) . .
O102 C14 H14A 109.6 . .
C13 C14 H14A 109.6 . .
O102 C14 H14B 109.6 . .
C13 C14 H14B 109.6 . .
H14A C14 H14B 108.2 . .
O102 C15 C16 108.9(5) . .
O102 C15 H15A 109.9 . .
C16 C15 H15A 109.9 . .
O102 C15 H15B 109.9 . .
C16 C15 H15B 109.9 . .
H15A C15 H15B 108.3 . .
O103 C16 C15 108.1(5) . .
O103 C16 H16A 110.1 . .
C15 C16 H16A 110.1 . .
O103 C16 H16B 110.1 . .
C15 C16 H16B 110.1 . .
H16A C16 H16B 108.4 . .
C13 O101 C12 113.0(5) . 3
C13 O101 K1 116.8(4) . .
C12 O101 K1 114.1(3) 3 .
C15 O102 C14 112.0(5) . .
C15 O102 K1 109.6(3) . .
C14 O102 K1 108.8(3) . .
C11 O103 C16 111.5(6) . .
C11 O103 K1 115.2(4) . .
C16 O103 K1 116.3(3) . .
O201 C21 C22 111.4(6) . .
O201 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
O201 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
O202 C22 C21 110.5(8) . .
O202 C22 H22A 109.5 . .
C21 C22 H22A 109.5 . .
O202 C22 H22B 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
O202 C23 C24 111.9(9) . .
O202 C23 H23A 109.2 . .
C24 C23 H23A 109.2 . .
O202 C23 H23B 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
O203 C24 C23 109.6(7) . .
O203 C24 H24A 109.8 . .
C23 C24 H24A 109.8 . .
O203 C24 H24B 109.8 . .
C23 C24 H24B 109.8 . .
H24A C24 H24B 108.2 . .
O203 C25 C26 109.8(6) . .
O203 C25 H25A 109.7 . .
C26 C25 H25A 109.7 . .
O203 C25 H25B 109.7 . .
C26 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
O204 C26 C25 108.1(5) . .
O204 C26 H26A 110.1 . .
C25 C26 H26A 110.1 . .
O204 C26 H26B 110.1 . .
C25 C26 H26B 110.1 . .
H26A C26 H26B 108.4 . .
C21 O201 C21 115.6(10) 4_565 .
C23 O202 C22 114.6(8) . .
C24 O203 C25 113.3(6) . .
C26 O204 C26 112.5(8) 4_565 .
C32 C31 C32 122.9(8) 4_565 .
C32 C31 F1 118.5(4) 4_565 .
C32 C31 F1 118.5(4) . .
C31 C32 C33 118.8(6) . .
C31 C32 H32 120.6 . .
C33 C32 H32 120.6 . .
C34 C33 C32 119.9(6) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C33 119.7(7) 4_565 .
C33 C34 N1 120.1(4) 4_565 .
C33 C34 N1 120.1(4) . .
C34 N1 H1N 109.5 . .
C34 N1 H2N 109.5 . .
H1N N1 H2N 109.5 . .
C34 N1 H3N 109.5 . .
H1N N1 H3N 109.5 . .
H2N N1 H3N 109.5 . .
O9 K1 O9 180.0 . 3
O9 K1 O103 97.45(15) . 3
O9 K1 O103 82.55(15) 3 3
O9 K1 O103 82.55(15) . .
O9 K1 O103 97.45(15) 3 .
O103 K1 O103 180.0 3 .
O9 K1 O101 85.44(15) . 3
O9 K1 O101 94.56(15) 3 3
O103 K1 O101 119.39(12) 3 3
O103 K1 O101 60.61(12) . 3
O9 K1 O101 94.57(15) . .
O9 K1 O101 85.44(15) 3 .
O103 K1 O101 60.61(12) 3 .
O103 K1 O101 119.39(12) . .
O101 K1 O101 180.0 3 .
O9 K1 O102 99.60(10) . .
O9 K1 O102 80.40(10) 3 .
O103 K1 O102 119.46(11) 3 .
O103 K1 O102 60.54(11) . .
O101 K1 O102 119.56(12) 3 .
O101 K1 O102 60.44(12) . .
O9 K1 O102 80.40(10) . 3
O9 K1 O102 99.60(10) 3 3
O103 K1 O102 60.54(11) 3 3
O103 K1 O102 119.46(11) . 3
O101 K1 O102 60.44(12) 3 3
O101 K1 O102 119.56(12) . 3
O102 K1 O102 180.00(16) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O7 1.947(3) .
Cr1 O8 1.955(3) .
Cr1 O12 1.973(3) .
Cr1 O6 1.982(3) 1_655
Cr1 O11 1.982(3) .
Cr1 O5 1.997(3) 1_655
O3 C1 1.229(5) .
O3 Co1 2.114(3) .
O4 C2 1.227(5) .
O4 Co1 2.128(3) .
C1 O5 1.285(5) .
C1 C2 1.534(7) .
C2 O6 1.279(5) .
O5 Cr1 1.997(3) 1_455
O6 Cr1 1.982(3) 1_455
O7 C3 1.255(5) .
O8 C4 1.287(6) .
C3 O9 1.235(6) .
C3 C4 1.533(8) .
C4 O10 1.213(6) .
O9 K1 2.772(5) .
O11 C5 1.276(5) .
O12 C6 1.277(5) .
C5 O13 1.232(5) .
C5 C6 1.528(7) .
C6 O14 1.248(6) .
O13 Co1 2.097(3) .
O14 Co1 2.119(3) .
Co1 O2 2.048(3) .
Co1 O1 2.074(4) .
C11 O103 1.381(8) .
C11 C12 1.524(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O101 1.417(8) 3
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O101 1.401(8) .
C13 C14 1.487(10) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O102 1.453(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 O102 1.430(7) .
C15 C16 1.493(10) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O103 1.447(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
O101 C12 1.417(8) 3
O101 K1 2.794(4) .
O102 K1 2.891(3) .
O103 K1 2.782(4) .
C21 O201 1.435(10) .
C21 C22 1.434(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O202 1.415(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O202 1.371(13) .
C23 C24 1.511(13) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O203 1.376(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O203 1.407(8) .
C25 C26 1.494(11) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O204 1.407(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
O201 C21 1.435(10) 4_565
O204 C26 1.407(8) 4_565
C31 C32 1.331(8) 4_565
C31 C32 1.332(8) .
C31 F1 1.376(9) .
C32 C33 1.400(8) .
C32 H32 0.9500 .
C33 C34 1.359(7) .
C33 H33 0.9500 .
C34 C33 1.359(7) 4_565
C34 N1 1.456(9) .
N1 H1N 0.9100 .
N1 H2N 0.9100 .
N1 H3N 0.9100 .
K1 O9 2.772(5) 3
K1 O103 2.782(4) 3
K1 O101 2.794(4) 3
K1 O102 2.891(3) 3
