#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/94/2239413.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2239413
loop_
_publ_author_name
'Belghith, Yassine'
'Toumi, Hamza'
'Daran, Jean-Claude'
'Nasri, Habib'
_publ_section_title
;
 A one-dimensional polymeric cobalt(III)--potassium complex with
 18-crown-6, cyanide and porphyrinate ligands
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m104
_journal_page_last               m105
_journal_paper_doi               10.1107/S1600536814003596
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Co K (C N)2 (C12 H24 O6) (C64 H64 N8 O4], 2H2 O'
_chemical_formula_moiety         'C78 H88 Co1 K1 N10 O10, 2(H2 O)'
_chemical_formula_sum            'C78 H92 Co K N10 O12'
_chemical_formula_weight         1459.70
_chemical_name_systematic
;
catena-poly[[dicyanido-2κ²C-(1,4,7,10,13,16-\
hexaoxacyclooctadecane-1κ⁶O){μ₃-\
(2α,2β)-5,10,15,20-tetrakis[2-(2,2-\
dimethylpropanamido)phenyl]porphyrinato-\
1κO⁵:2κ⁴N,N',N'',N''':\
1'κO¹⁵}cobalt(III)potassium] dihydrate]
;
_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                98.342(2)
_cell_angle_beta                 102.170(2)
_cell_angle_gamma                93.101(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1885(3)
_cell_length_b                   14.4631(4)
_cell_length_c                   14.6845(4)
_cell_measurement_reflns_used    7400
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.9
_cell_volume                     1880.20(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38025
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7400
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0358
_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)+(0.0598P)²+0.4188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                5986
_reflns_number_total             7400
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5770sup1.cf
_cod_data_source_block           I
_cod_original_formula_sum        'C78 H92 Co1 K1 N10 O12'
_cod_database_code               2239413
_cod_database_fobs_code          2239413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Co Co 0.5000 1.0000 1.0000 0.02133(10) Uani d S 1 2
N N1 0.52932(15) 0.88932(9) 1.06541(9) 0.0234(3) Uani d . 1 1
N N2 0.39217(15) 0.91778(9) 0.88238(10) 0.0241(3) Uani d . 1 1
N N3 0.94155(17) 0.88392(11) 1.27847(11) 0.0329(3) Uani d . 1 1
H HN3 0.9590 0.9249 1.2424 0.039 Uiso calc R 1 1
N N4 0.57697(19) 0.65256(12) 0.83577(12) 0.0397(4) Uani d . 1 1
H HN4 0.6294 0.6952 0.8815 0.048 Uiso calc R 1 1
N N5 0.7928(2) 0.97203(13) 0.93683(14) 0.0464(4) Uani d . 1 1
O O1 0.97516(19) 0.73834(11) 1.31093(12) 0.0533(4) Uani d . 1 1
O O2 0.5711(2) 0.57652(13) 0.69039(11) 0.0646(5) Uani d . 1 1
C C1 0.66304(19) 0.96624(12) 1.22370(12) 0.0265(4) Uani d . 1 1
C C2 0.60058(19) 0.88825(12) 1.15701(12) 0.0252(4) Uani d . 1 1
C C3 0.6008(2) 0.79372(13) 1.17555(13) 0.0316(4) Uani d . 1 1
H H3 0.6432 0.7742 1.2337 0.038 Uiso calc R 1 1
C C4 0.5306(2) 0.73807(12) 1.09608(13) 0.0315(4) Uani d . 1 1
H H4 0.5144 0.6716 1.0869 0.038 Uiso calc R 1 1
C C5 0.48427(19) 0.79756(12) 1.02721(12) 0.0253(4) Uani d . 1 1
C C6 0.40387(19) 0.76506(12) 0.93650(12) 0.0262(4) Uani d . 1 1
C C7 0.36008(19) 0.82279(12) 0.87009(12) 0.0264(4) Uani d . 1 1
C C8 0.2772(2) 0.78898(13) 0.77591(13) 0.0330(4) Uani d . 1 1
H H8 0.2400 0.7259 0.7503 0.040 Uiso calc R 1 1
C C9 0.2623(2) 0.86297(13) 0.73112(13) 0.0331(4) Uani d . 1 1
H H9 0.2128 0.8623 0.6673 0.040 Uiso calc R 1 1
C C10 0.33430(19) 0.94339(12) 0.79678(12) 0.0260(4) Uani d . 1 1
C C11 0.7262(2) 0.95246(12) 1.32261(12) 0.0303(4) Uani d . 1 1
C C12 0.6505(2) 0.98329(15) 1.39281(14) 0.0403(5) Uani d . 1 1
H H12 0.5619 1.0140 1.3770 0.048 Uiso calc R 1 1
C C13 0.7022(3) 0.96996(16) 1.48480(15) 0.0467(5) Uani d . 1 1
H H13 0.6494 0.9909 1.5319 0.056 Uiso calc R 1 1
C C14 0.8304(3) 0.92624(16) 1.50768(14) 0.0470(5) Uani d . 1 1
H H14 0.8657 0.9165 1.5709 0.056 Uiso calc R 1 1
C C15 0.9088(2) 0.89617(14) 1.43992(14) 0.0394(5) Uani d . 1 1
H H15 0.9978 0.8661 1.4566 0.047 Uiso calc R 1 1
C C16 0.8571(2) 0.91008(13) 1.34684(13) 0.0310(4) Uani d . 1 1
C C17 0.9971(2) 0.79926(14) 1.26544(14) 0.0355(4) Uani d . 1 1
C C18 1.0893(2) 0.78598(16) 1.18982(14) 0.0421(5) Uani d . 1 1
C C19 1.1415(3) 0.68749(19) 1.18373(18) 0.0592(7) Uani d . 1 1
H H19A 1.2030 0.6799 1.2449 0.089 Uiso calc R 1 1
H H19B 1.2006 0.6780 1.1354 0.089 Uiso calc R 1 1
H H19C 1.0544 0.6412 1.1670 0.089 Uiso calc R 1 1
C C20 0.9932(3) 0.7967(2) 1.09392(16) 0.0614(7) Uani d . 1 1
H H20A 0.9085 0.7486 1.0764 0.092 Uiso calc R 1 1
H H20B 1.0536 0.7892 1.0461 0.092 Uiso calc R 1 1
H H20C 0.9560 0.8590 1.0978 0.092 Uiso calc R 1 1
C C21 1.2242(3) 0.85800(19) 1.21753(18) 0.0542(6) Uani d . 1 1
H H21A 1.1904 0.9213 1.2210 0.081 Uiso calc R 1 1
H H21B 1.2852 0.8487 1.1702 0.081 Uiso calc R 1 1
H H21C 1.2839 0.8504 1.2793 0.081 Uiso calc R 1 1
C C22 0.3639(2) 0.66159(12) 0.90657(12) 0.0291(4) Uani d . 1 1
C C23 0.2404(2) 0.61838(14) 0.92750(16) 0.0428(5) Uani d . 1 1
H H23 0.1823 0.6543 0.9634 0.051 Uiso calc R 1 1
C C24 0.1995(3) 0.52378(15) 0.89726(17) 0.0509(6) Uani d . 1 1
H H24 0.1138 0.4950 0.9120 0.061 Uiso calc R 1 1
C C25 0.2836(3) 0.47170(14) 0.84571(16) 0.0467(5) Uani d . 1 1
H H25 0.2553 0.4067 0.8243 0.056 Uiso calc R 1 1
C C26 0.4078(3) 0.51240(14) 0.82480(14) 0.0419(5) Uani d . 1 1
H H26 0.4662 0.4755 0.7898 0.050 Uiso calc R 1 1
C C27 0.4487(2) 0.60767(13) 0.85471(13) 0.0319(4) Uani d . 1 1
C C28 0.6291(2) 0.63779(15) 0.75535(14) 0.0403(5) Uani d . 1 1
C C29 0.7599(2) 0.70560(17) 0.75141(15) 0.0457(5) Uani d . 1 1
C C30 0.8447(3) 0.6566(2) 0.6829(2) 0.0762(9) Uani d . 1 1
H H30A 0.8931 0.6047 0.7094 0.114 Uiso calc R 1 1
H H30B 0.9209 0.7014 0.6722 0.114 Uiso calc R 1 1
H H30C 0.7750 0.6321 0.6228 0.114 Uiso calc R 1 1
C C31 0.6936(3) 0.79227(19) 0.71477(19) 0.0628(7) Uani d . 1 1
H H31A 0.6252 0.7727 0.6531 0.094 Uiso calc R 1 1
H H31B 0.7745 0.8362 0.7084 0.094 Uiso calc R 1 1
H H31C 0.6389 0.8231 0.7595 0.094 Uiso calc R 1 1
C C32 0.8650(3) 0.73621(19) 0.84737(17) 0.0562(6) Uani d . 1 1
H H32A 0.8144 0.7761 0.8885 0.084 Uiso calc R 1 1
H H32B 0.9545 0.7715 0.8397 0.084 Uiso calc R 1 1
H H32C 0.8938 0.6807 0.8757 0.084 Uiso calc R 1 1
C C33 0.6838(2) 0.98363(12) 0.96064(12) 0.0290(4) Uani d . 1 1
K K 0.5000 0.5000 0.5000 0.03158(14) Uani d S 1 2
O O3 0.22357(15) 0.57249(10) 0.52236(9) 0.0391(3) Uani d . 1 1
O O4 0.45230(16) 0.68329(10) 0.47014(10) 0.0403(3) Uani d . 1 1
O O5 0.68531(15) 0.59387(9) 0.41262(10) 0.0381(3) Uani d . 1 1
C C34 0.8311(2) 0.56578(16) 0.41702(15) 0.0428(5) Uani d . 1 1
H H34A 0.8960 0.5911 0.4795 0.051 Uiso calc R 1 1
H H34B 0.8744 0.5901 0.3680 0.051 Uiso calc R 1 1
C C35 0.1781(2) 0.53796(16) 0.59851(15) 0.0436(5) Uani d . 1 1
H H35A 0.0793 0.5594 0.6039 0.052 Uiso calc R 1 1
H H35B 0.2507 0.5630 0.6582 0.052 Uiso calc R 1 1
C C36 0.2412(3) 0.67115(15) 0.53654(16) 0.0464(5) Uani d . 1 1
H H36A 0.3102 0.6946 0.5981 0.056 Uiso calc R 1 1
H H36B 0.1434 0.6963 0.5378 0.056 Uiso calc R 1 1
C C37 0.3018(3) 0.70415(16) 0.45976(17) 0.0497(5) Uani d . 1 1
H H37A 0.2425 0.6726 0.3977 0.060 Uiso calc R 1 1
H H37B 0.2957 0.7726 0.4630 0.060 Uiso calc R 1 1
C C38 0.5214(3) 0.71294(16) 0.40086(16) 0.0470(5) Uani d . 1 1
H H38A 0.5153 0.7812 0.4018 0.056 Uiso calc R 1 1
H H38B 0.4691 0.6800 0.3376 0.056 Uiso calc R 1 1
C C39 0.6799(2) 0.69204(14) 0.42005(16) 0.0445(5) Uani d . 1 1
H H39A 0.7307 0.7161 0.3740 0.053 Uiso calc R 1 1
H H39B 0.7316 0.7230 0.4842 0.053 Uiso calc R 1 1
O O6 0.97562(19) 1.03103(13) 1.16135(13) 0.0560(4) Uani d D 1 1
H H1O6 1.053(2) 1.032(2) 1.136(2) 0.084 Uiso d D 1 1
H H2O6 0.890(2) 1.038(2) 1.1234(17) 0.084 Uiso d D 1 1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C33 Co C33 . 2_677 180.0000(10)
C33 Co N2 . . 89.44(7)
C33 Co N2 2_677 . 90.56(7)
C33 Co N2 . 2_677 90.56(7)
C33 Co N2 2_677 2_677 89.44(7)
N2 Co N2 . 2_677 180.0000(10)
C33 Co N1 . . 89.73(6)
C33 Co N1 2_677 . 90.27(7)
N2 Co N1 . . 90.40(6)
N2 Co N1 2_677 . 89.60(6)
C33 Co N1 . 2_677 90.27(7)
C33 Co N1 2_677 2_677 89.73(6)
N2 Co N1 . 2_677 89.60(6)
N2 Co N1 2_677 2_677 90.40(6)
N1 Co N1 . 2_677 180.0000(10)
C5 N1 C2 . . 105.66(14)
C5 N1 Co . . 126.80(11)
C2 N1 Co . . 127.53(11)
C7 N2 C10 . . 105.43(14)
C7 N2 Co . . 126.81(12)
C10 N2 Co . . 127.76(11)
C17 N3 C16 . . 123.67(16)
C17 N3 HN3 . . 118.2
C16 N3 HN3 . . 118.2
C28 N4 C27 . . 127.75(17)
C28 N4 HN4 . . 116.1
C27 N4 HN4 . . 116.1
C28 O2 K . . 152.04(16)
C10 C1 C2 2_677 . 122.97(16)
C10 C1 C11 2_677 . 118.31(15)
C2 C1 C11 . . 118.70(15)
N1 C2 C1 . . 126.06(15)
N1 C2 C3 . . 109.87(15)
C1 C2 C3 . . 124.07(16)
C4 C3 C2 . . 107.40(16)
C4 C3 H3 . . 126.3
C2 C3 H3 . . 126.3
C3 C4 C5 . . 107.01(16)
C3 C4 H4 . . 126.5
C5 C4 H4 . . 126.5
N1 C5 C6 . . 126.14(15)
N1 C5 C4 . . 110.06(15)
C6 C5 C4 . . 123.80(16)
C5 C6 C7 . . 123.56(16)
C5 C6 C22 . . 118.87(15)
C7 C6 C22 . . 117.55(16)
N2 C7 C6 . . 126.18(16)
N2 C7 C8 . . 110.27(15)
C6 C7 C8 . . 123.51(16)
C9 C8 C7 . . 106.85(16)
C9 C8 H8 . . 126.6
C7 C8 H8 . . 126.6
C8 C9 C10 . . 107.43(16)
C8 C9 H9 . . 126.3
C10 C9 H9 . . 126.3
N2 C10 C1 . 2_677 126.01(16)
N2 C10 C9 . . 110.00(15)
C1 C10 C9 2_677 . 123.91(16)
C16 C11 C12 . . 119.00(17)
C16 C11 C1 . . 122.11(16)
C12 C11 C1 . . 118.89(17)
C13 C12 C11 . . 121.1(2)
C13 C12 H12 . . 119.5
C11 C12 H12 . . 119.5
C14 C13 C12 . . 119.4(2)
C14 C13 H13 . . 120.3
C12 C13 H13 . . 120.3
C13 C14 C15 . . 120.76(19)
C13 C14 H14 . . 119.6
C15 C14 H14 . . 119.6
C14 C15 C16 . . 119.9(2)
C14 C15 H15 . . 120.1
C16 C15 H15 . . 120.1
C11 C16 C15 . . 119.81(17)
C11 C16 N3 . . 120.22(16)
C15 C16 N3 . . 119.93(18)
O1 C17 N3 . . 122.09(18)
O1 C17 C18 . . 122.41(18)
N3 C17 C18 . . 115.49(17)
C21 C18 C19 . . 109.60(19)
C21 C18 C17 . . 109.07(18)
C19 C18 C17 . . 108.66(18)
C21 C18 C20 . . 110.6(2)
C19 C18 C20 . . 108.8(2)
C17 C18 C20 . . 110.01(17)
C18 C19 H19A . . 109.5
C18 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C18 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
C18 C20 H20A . . 109.5
C18 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
C18 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
C18 C21 H21A . . 109.5
C18 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C18 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
C23 C22 C27 . . 118.63(17)
C23 C22 C6 . . 120.80(16)
C27 C22 C6 . . 120.55(16)
C22 C23 C24 . . 121.24(19)
C22 C23 H23 . . 119.4
C24 C23 H23 . . 119.4
C25 C24 C23 . . 119.5(2)
C25 C24 H24 . . 120.3
C23 C24 H24 . . 120.3
C26 C25 C24 . . 120.64(19)
C26 C25 H25 . . 119.7
C24 C25 H25 . . 119.7
C25 C26 C27 . . 119.98(19)
C25 C26 H26 . . 120.0
C27 C26 H26 . . 120.0
C26 C27 C22 . . 120.04(18)
C26 C27 N4 . . 122.02(17)
C22 C27 N4 . . 117.93(16)
O2 C28 N4 . . 121.5(2)
O2 C28 C29 . . 122.94(19)
N4 C28 C29 . . 115.55(17)
C30 C29 C32 . . 109.7(2)
C30 C29 C28 . . 107.74(19)
C32 C29 C28 . . 112.59(19)
C30 C29 C31 . . 110.3(2)
C32 C29 C31 . . 109.3(2)
C28 C29 C31 . . 107.20(18)
C29 C30 H30A . . 109.5
C29 C30 H30B . . 109.5
H30A C30 H30B . . 109.5
C29 C30 H30C . . 109.5
H30A C30 H30C . . 109.5
H30B C30 H30C . . 109.5
C29 C31 H31A . . 109.5
C29 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
C29 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
C29 C32 H32A . . 109.5
C29 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
C29 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
N5 C33 Co . . 178.67(17)
O5 K O5 2_666 . 180.0
O5 K O2 2_666 . 72.53(5)
O5 K O2 . . 107.47(5)
O5 K O2 2_666 2_666 107.47(5)
O5 K O2 . 2_666 72.53(5)
O2 K O2 . 2_666 180.0000(10)
O5 K O4 2_666 2_666 60.15(4)
O5 K O4 . 2_666 119.85(4)
O2 K O4 . 2_666 94.94(5)
O2 K O4 2_666 2_666 85.06(5)
O5 K O4 2_666 . 119.85(4)
O5 K O4 . . 60.15(4)
O2 K O4 . . 85.06(5)
O2 K O4 2_666 . 94.94(5)
O4 K O4 2_666 . 180.0
O5 K O3 2_666 2_666 119.74(4)
O5 K O3 . 2_666 60.26(4)
O2 K O3 . 2_666 100.93(5)
O2 K O3 2_666 2_666 79.07(5)
O4 K O3 2_666 2_666 61.01(4)
O4 K O3 . 2_666 118.99(4)
O5 K O3 2_666 . 60.26(4)
O5 K O3 . . 119.74(4)
O2 K O3 . . 79.07(5)
O2 K O3 2_666 . 100.93(5)
O4 K O3 2_666 . 118.99(4)
O4 K O3 . . 61.01(4)
O3 K O3 2_666 . 180.00(5)
C36 O3 C35 . . 111.99(15)
C36 O3 K . . 109.43(12)
C35 O3 K . . 109.30(11)
C38 O4 C37 . . 113.48(16)
C38 O4 K . . 114.07(11)
C37 O4 K . . 114.16(12)
C34 O5 C39 . . 112.95(16)
C34 O5 K . . 118.22(11)
C39 O5 K . . 117.03(11)
O5 C34 C35 . 2_666 108.25(17)
O5 C34 H34A . . 110.0
C35 C34 H34A 2_666 . 110.0
O5 C34 H34B . . 110.0
C35 C34 H34B 2_666 . 110.0
H34A C34 H34B . . 108.4
O3 C35 C34 . 2_666 110.08(16)
O3 C35 H35A . . 109.6
C34 C35 H35A 2_666 . 109.6
O3 C35 H35B . . 109.6
C34 C35 H35B 2_666 . 109.6
H35A C35 H35B . . 108.2
O3 C36 C37 . . 110.25(17)
O3 C36 H36A . . 109.6
C37 C36 H36A . . 109.6
O3 C36 H36B . . 109.6
C37 C36 H36B . . 109.6
H36A C36 H36B . . 108.1
O4 C37 C36 . . 108.89(18)
O4 C37 H37A . . 109.9
C36 C37 H37A . . 109.9
O4 C37 H37B . . 109.9
C36 C37 H37B . . 109.9
H37A C37 H37B . . 108.3
O4 C38 C39 . . 109.51(17)
O4 C38 H38A . . 109.8
C39 C38 H38A . . 109.8
O4 C38 H38B . . 109.8
C39 C38 H38B . . 109.8
H38A C38 H38B . . 108.2
O5 C39 C38 . . 108.63(17)
O5 C39 H39A . . 110.0
C38 C39 H39A . . 110.0
O5 C39 H39B . . 110.0
C38 C39 H39B . . 110.0
H39A C39 H39B . . 108.3
H1O6 O6 H2O6 . . 115(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co N1 . 1.9853(13) y
Co N1 2_677 1.9853(13) ?
Co N2 . 1.9834(14) y
Co N2 2_677 1.9834(14) ?
Co C33 . 1.9129(18) y
Co C33 2_677 1.9129(18) ?
N1 C5 . 1.369(2) ?
N1 C2 . 1.369(2) ?
N2 C7 . 1.367(2) ?
N2 C10 . 1.369(2) ?
N3 C17 . 1.355(2) ?
N3 C16 . 1.416(2) ?
N3 HN3 . 0.8800 ?
N4 C28 . 1.359(2) ?
N4 C27 . 1.413(3) ?
N4 HN4 . 0.8800 ?
N5 C33 . 1.141(2) ?
O1 C17 . 1.213(2) ?
O2 C28 . 1.212(3) ?
O2 K . 2.7789(15) ?
C1 C10 2_677 1.383(2) ?
C1 C2 . 1.390(2) ?
C1 C11 . 1.492(2) ?
C2 C3 . 1.432(2) ?
C3 C4 . 1.334(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.433(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.381(2) ?
C6 C7 . 1.385(2) ?
C6 C22 . 1.500(2) ?
C7 C8 . 1.432(3) ?
C8 C9 . 1.334(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.429(3) ?
C9 H9 . 0.9500 ?
C10 C1 2_677 1.383(2) ?
C11 C16 . 1.383(3) ?
C11 C12 . 1.395(3) ?
C12 C13 . 1.379(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.369(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.382(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.397(3) ?
C15 H15 . 0.9500 ?
C17 C18 . 1.530(3) ?
C18 C21 . 1.520(3) ?
C18 C19 . 1.524(3) ?
C18 C20 . 1.530(3) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 C23 . 1.378(3) ?
C22 C27 . 1.392(2) ?
C23 C24 . 1.381(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.372(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.368(3) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.390(3) ?
C26 H26 . 0.9500 ?
C28 C29 . 1.526(3) ?
C29 C30 . 1.519(3) ?
C29 C32 . 1.521(3) ?
C29 C31 . 1.540(4) ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
K O2 2_666 2.7789(15) y
K O3 2_666 2.8633(13) ?
K O3 . 2.8633(13) y
K O4 2_666 2.7917(13) ?
K O4 . 2.7917(13) y
K O5 2_666 2.7505(13) ?
K O5 . 2.7505(13) y
O3 C36 . 1.407(3) ?
O3 C35 . 1.418(2) ?
O4 C38 . 1.411(2) ?
O4 C37 . 1.413(3) ?
O5 C34 . 1.412(2) ?
O5 C39 . 1.412(2) ?
C34 C35 2_666 1.480(3) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 C34 2_666 1.480(3) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 C37 . 1.484(3) ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C38 C39 . 1.480(3) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
O6 H1O6 . 0.869(10) ?
O6 H2O6 . 0.881(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 HN3 O6 1_555 0.88 2.09 2.966(2) 172 yes
O6 H1O6 N5 2_777 0.87 1.95(2) 2.810(3) 172(2) yes
C20 H20C O6 1_555 0.98 2.51 3.413(3) 153 yes
O6 H2O6 Cg2 2_677 0.88 2.73(2) 3.272(2) 121(2) yes
O6 H2O6 Cg3 1_555 0.88 2.81(2) 3.455(2) 131(2) yes
O6 H2O6 Cg5 2_677 0.88 2.81(2) 3.455(2) 131(2) yes
C21 H21B Cg1 1_655 0.98 2.82 3.737(3) 156 yes
