#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304513.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_4304513
loop_
_publ_author_name
'Azadeh Lalehzari'
'John Desper'
'Christopher J. Levy'
_publ_contact_author_address
;Kansas State University
Department of Chemistry
111 Willard Hall
Manhattan, KS 66506
;
_publ_contact_author_email       clevy@ksu.edu
_publ_contact_author_fax         '(785) 532-6666'
_publ_contact_author_name        'Christopher J. Levy'
_publ_contact_author_phone       '(785) 532-6688'
_publ_section_title
;
Double-Stranded Monohelical Complexes from an Unsymmetrical Chiral
Schiff-Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1120
_journal_page_last               1126
_journal_paper_doi               10.1021/ic702015u
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
(C14 H17 N2 O3)2 Co
;
_chemical_formula_sum            'C28 H34 Co N4 O6'
_chemical_formula_weight         581.52
_chemical_name_systematic
;
AL-4-26 / CoI2-R
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.572(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8100(8)
_cell_length_b                   12.4866(12)
_cell_length_c                   12.3007(12)
_cell_measurement_reflns_used    3977
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.30
_cell_volume                     1348.9(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9993
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0465
_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)+(0.0550P)²+0.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.636
_reflns_number_gt                4502
_reflns_number_total             5362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702015u-file003_4.cif
_cod_data_source_block           al0614m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304513
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13592(5) 0.22689(4) 0.61946(4) 0.02127(13) Uani 1 1 d . . .
C11 C 0.2439(4) 0.2849(3) 0.4018(3) 0.0264(8) Uani 1 1 d . . .
H11 H 0.3443 0.2474 0.4114 0.032 Uiso 1 1 calc R . .
N11 N 0.2172(4) 0.3342(2) 0.5075(3) 0.0233(7) Uani 1 1 d . . .
C12 C 0.1229(4) 0.1995(3) 0.3780(3) 0.0259(8) Uani 1 1 d . . .
H12 H 0.0220 0.2361 0.3665 0.031 Uiso 1 1 calc R . .
N12 N 0.1196(4) 0.1300(2) 0.4752(3) 0.0271(7) Uani 1 1 d . . .
H12A H 0.203(6) 0.093(4) 0.480(4) 0.033 Uiso 1 1 d . . .
H12B H 0.047(5) 0.089(4) 0.475(4) 0.033 Uiso 1 1 d . . .
C13 C 0.1494(5) 0.1380(3) 0.2751(3) 0.0319(9) Uani 1 1 d . . .
H13A H 0.0662 0.0855 0.2598 0.038 Uiso 1 1 calc R . .
H13B H 0.2465 0.0981 0.2857 0.038 Uiso 1 1 calc R . .
C14 C 0.1552(5) 0.2132(4) 0.1788(3) 0.0406(10) Uani 1 1 d . . .
H14A H 0.0546 0.2478 0.1635 0.049 Uiso 1 1 calc R . .
H14B H 0.1780 0.1719 0.1134 0.049 Uiso 1 1 calc R . .
C15 C 0.2763(6) 0.2987(4) 0.2021(4) 0.0425(11) Uani 1 1 d . . .
H15A H 0.3780 0.2645 0.2099 0.051 Uiso 1 1 calc R . .
H15B H 0.2744 0.3491 0.1399 0.051 Uiso 1 1 calc R . .
C16 C 0.2505(6) 0.3601(3) 0.3053(3) 0.0360(10) Uani 1 1 d . . .
H16A H 0.1539 0.4005 0.2947 0.043 Uiso 1 1 calc R . .
H16B H 0.3342 0.4122 0.3206 0.043 Uiso 1 1 calc R . .
C21 C 0.2269(4) 0.5105(3) 0.8185(3) 0.0236(8) Uani 1 1 d . . .
C27 C 0.2041(5) 0.4689(3) 0.9294(3) 0.0291(8) Uani 1 1 d . . .
O27 O 0.1602(4) 0.3672(2) 0.9347(2) 0.0428(8) Uani 1 1 d . . .
H27 H 0.156(6) 0.347(4) 0.864(4) 0.051 Uiso 1 1 d . . .
O28 O 0.2250(4) 0.5219(2) 1.0119(2) 0.0373(7) Uani 1 1 d . . .
C22 C 0.2071(4) 0.4458(3) 0.7252(3) 0.0233(8) Uani 1 1 d . . .
O22 O 0.1685(3) 0.34458(19) 0.7351(2) 0.0270(6) Uani 1 1 d . . .
C23 C 0.2340(4) 0.4930(3) 0.6227(3) 0.0258(8) Uani 1 1 d . . .
C24 C 0.2744(5) 0.6013(3) 0.6202(3) 0.0295(9) Uani 1 1 d . . .
H24 H 0.2909 0.6329 0.5518 0.035 Uiso 1 1 calc R . .
C25 C 0.2913(5) 0.6634(3) 0.7117(4) 0.0365(10) Uani 1 1 d . . .
H25 H 0.3179 0.7369 0.7067 0.044 Uiso 1 1 calc R . .
C26 C 0.2690(5) 0.6181(3) 0.8114(3) 0.0311(9) Uani 1 1 d . . .
H26 H 0.2823 0.6604 0.8757 0.037 Uiso 1 1 calc R . .
C28 C 0.2384(4) 0.4351(3) 0.5225(3) 0.0243(8) Uani 1 1 d . . .
H28 H 0.2593 0.4758 0.4602 0.029 Uiso 1 1 calc R . .
C31 C 0.1543(4) 0.0463(3) 0.7800(3) 0.0223(8) Uani 1 1 d . . .
H31 H 0.1514 -0.0119 0.7240 0.027 Uiso 1 1 calc R . .
N31 N 0.0479(4) 0.1299(2) 0.7383(2) 0.0213(6) Uani 1 1 d . . .
C32 C 0.3132(4) 0.0944(3) 0.7862(3) 0.0249(8) Uani 1 1 d . . .
H32 H 0.3179 0.1530 0.8418 0.030 Uiso 1 1 calc R . .
N32 N 0.3382(4) 0.1421(2) 0.6795(3) 0.0240(7) Uani 1 1 d . . .
H32A H 0.417(5) 0.186(3) 0.690(3) 0.029 Uiso 1 1 d . . .
H32B H 0.364(5) 0.094(4) 0.633(3) 0.029 Uiso 1 1 d . . .
C33 C 0.4320(5) 0.0099(3) 0.8233(3) 0.0322(9) Uani 1 1 d . . .
H33A H 0.4335 -0.0463 0.7666 0.039 Uiso 1 1 calc R . .
H33B H 0.5339 0.0437 0.8309 0.039 Uiso 1 1 calc R . .
C34 C 0.4004(5) -0.0409(4) 0.9295(4) 0.0386(10) Uani 1 1 d . . .
H34A H 0.4106 0.0135 0.9882 0.046 Uiso 1 1 calc R . .
H34B H 0.4763 -0.0980 0.9476 0.046 Uiso 1 1 calc R . .
C35 C 0.2407(5) -0.0887(3) 0.9236(4) 0.0371(10) Uani 1 1 d . . .
H35A H 0.2345 -0.1490 0.8711 0.044 Uiso 1 1 calc R . .
H35B H 0.2202 -0.1173 0.9960 0.044 Uiso 1 1 calc R . .
C36 C 0.1207(5) -0.0057(3) 0.8882(3) 0.0287(8) Uani 1 1 d . . .
H36A H 0.1183 0.0502 0.9451 0.034 Uiso 1 1 calc R . .
H36B H 0.0193 -0.0403 0.8801 0.034 Uiso 1 1 calc R . .
C41 C -0.3121(4) 0.3547(3) 0.6233(3) 0.0231(7) Uani 1 1 d . . .
C47 C -0.3247(5) 0.4108(3) 0.5163(3) 0.0268(8) Uani 1 1 d . . .
O47 O -0.2213(4) 0.3869(2) 0.4494(2) 0.0345(7) Uani 1 1 d . . .
H47 H -0.164(6) 0.344(4) 0.491(4) 0.041 Uiso 1 1 d . . .
O48 O -0.4216(3) 0.4792(2) 0.4932(3) 0.0375(7) Uani 1 1 d . . .
C42 C -0.1927(4) 0.2817(3) 0.6490(3) 0.0215(7) Uani 1 1 d . . .
O42 O -0.0907(3) 0.2643(2) 0.5769(2) 0.0254(6) Uani 1 1 d . . .
C43 C -0.1884(4) 0.2274(4) 0.7494(3) 0.0225(6) Uani 1 1 d . . .
C44 C -0.2982(4) 0.2500(3) 0.8212(3) 0.0259(8) Uani 1 1 d . . .
H44 H -0.2963 0.2124 0.8884 0.031 Uiso 1 1 calc R . .
C45 C -0.4096(5) 0.3257(3) 0.7973(3) 0.0294(8) Uani 1 1 d . . .
H45 H -0.4816 0.3416 0.8486 0.035 Uiso 1 1 calc R . .
C46 C -0.4159(4) 0.3779(3) 0.6992(3) 0.0269(8) Uani 1 1 d . . .
H46 H -0.4921 0.4306 0.6829 0.032 Uiso 1 1 calc R . .
C48 C -0.0754(4) 0.1467(3) 0.7838(3) 0.0228(7) Uani 1 1 d . . .
H48 H -0.0946 0.1034 0.8447 0.027 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
O22 Co1 O42 95.30(11) . . ?
O22 Co1 N11 87.78(11) . . ?
O42 Co1 N11 93.59(11) . . ?
O22 Co1 N31 88.25(11) . . ?
O42 Co1 N31 84.50(11) . . ?
N11 Co1 N31 175.41(12) . . ?
O22 Co1 N12 167.42(11) . . ?
O42 Co1 N12 85.32(13) . . ?
N11 Co1 N12 79.65(12) . . ?
N31 Co1 N12 104.30(12) . . ?
O22 Co1 N32 92.78(12) . . ?
O42 Co1 N32 161.86(11) . . ?
N11 Co1 N32 102.95(12) . . ?
N31 Co1 N32 79.53(12) . . ?
N12 Co1 N32 90.30(13) . . ?
N11 C11 C16 116.8(3) . . ?
N11 C11 C12 107.7(3) . . ?
C16 C11 C12 110.7(3) . . ?
N11 C11 H11 107.1 . . ?
C16 C11 H11 107.1 . . ?
C12 C11 H11 107.1 . . ?
C28 N11 C11 120.3(3) . . ?
C28 N11 Co1 126.0(3) . . ?
C11 N11 Co1 113.6(2) . . ?
N12 C12 C13 113.1(3) . . ?
N12 C12 C11 108.3(3) . . ?
C13 C12 C11 111.4(3) . . ?
N12 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C11 C12 H12 107.9 . . ?
C12 N12 Co1 109.5(2) . . ?
C12 N12 H12A 107(3) . . ?
Co1 N12 H12A 104(3) . . ?
C12 N12 H12B 116(3) . . ?
Co1 N12 H12B 111(3) . . ?
H12A N12 H12B 109(4) . . ?
C12 C13 C14 110.9(3) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 110.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.3(4) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 111.1(4) . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C11 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C26 C21 C22 121.2(4) . . ?
C26 C21 C27 116.7(3) . . ?
C22 C21 C27 122.1(3) . . ?
O28 C27 O27 120.4(4) . . ?
O28 C27 C21 123.6(4) . . ?
O27 C27 C21 116.0(3) . . ?
C27 O27 H27 102(3) . . ?
O22 C22 C21 119.5(3) . . ?
O22 C22 C23 122.7(3) . . ?
C21 C22 C23 117.7(3) . . ?
C22 O22 Co1 130.3(2) . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 C28 116.4(3) . . ?
C22 C23 C28 124.7(3) . . ?
C25 C24 C23 122.8(4) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C24 C25 C26 119.1(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
N11 C28 C23 127.2(3) . . ?
N11 C28 H28 116.4 . . ?
C23 C28 H28 116.4 . . ?
N31 C31 C32 107.2(3) . . ?
N31 C31 C36 116.3(3) . . ?
C32 C31 C36 111.4(3) . . ?
N31 C31 H31 107.2 . . ?
C32 C31 H31 107.2 . . ?
C36 C31 H31 107.2 . . ?
C48 N31 C31 120.3(3) . . ?
C48 N31 Co1 125.8(2) . . ?
C31 N31 Co1 113.2(2) . . ?
N32 C32 C31 108.5(3) . . ?
N32 C32 C33 113.4(3) . . ?
C31 C32 C33 110.3(3) . . ?
N32 C32 H32 108.2 . . ?
C31 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C32 N32 Co1 109.0(2) . . ?
C32 N32 H32A 107(3) . . ?
Co1 N32 H32A 111(3) . . ?
C32 N32 H32B 112(3) . . ?
Co1 N32 H32B 112(3) . . ?
H32A N32 H32B 106(4) . . ?
C34 C33 C32 112.5(3) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 111.0(4) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 111.4(3) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 111.1(3) . . ?
C35 C36 H36A 109.4 . . ?
C31 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C31 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C46 C41 C42 120.3(3) . . ?
C46 C41 C47 119.3(3) . . ?
C42 C41 C47 120.3(3) . . ?
O48 C47 O47 121.3(4) . . ?
O48 C47 C41 122.4(4) . . ?
O47 C47 C41 116.2(3) . . ?
C47 O47 H47 100(3) . . ?
O42 C42 C43 122.3(3) . . ?
O42 C42 C41 119.2(3) . . ?
C43 C42 C41 118.4(3) . . ?
C42 O42 Co1 123.7(2) . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 C48 116.8(3) . . ?
C42 C43 C48 123.9(3) . . ?
C45 C44 C43 121.7(3) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 119.5(4) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 120.7(4) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
N31 C48 C43 124.9(3) . . ?
N31 C48 H48 117.6 . . ?
C43 C48 H48 117.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O22 2.049(3) . ?
Co1 O42 2.077(3) . ?
Co1 N11 2.088(3) . ?
Co1 N31 2.094(3) . ?
Co1 N12 2.143(3) . ?
Co1 N32 2.153(3) . ?
C11 N11 1.475(5) . ?
C11 C16 1.517(5) . ?
C11 C12 1.520(5) . ?
C11 H11 1.0000 . ?
N11 C28 1.285(5) . ?
C12 N12 1.480(5) . ?
C12 C13 1.515(5) . ?
C12 H12 1.0000 . ?
N12 H12A 0.86(5) . ?
N12 H12B 0.82(5) . ?
C13 C14 1.515(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.516(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.399(5) . ?
C21 C22 1.404(5) . ?
C21 C27 1.488(5) . ?
C27 O28 1.213(5) . ?
C27 O27 1.331(5) . ?
O27 H27 0.91(5) . ?
C22 O22 1.317(4) . ?
C22 C23 1.428(5) . ?
C23 C24 1.399(5) . ?
C23 C28 1.433(6) . ?
C24 C25 1.366(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C31 N31 1.468(4) . ?
C31 C32 1.520(5) . ?
C31 C36 1.531(5) . ?
C31 H31 1.0000 . ?
N31 C48 1.279(5) . ?
C32 N32 1.474(5) . ?
C32 C33 1.529(5) . ?
C32 H32 1.0000 . ?
N32 H32A 0.89(4) . ?
N32 H32B 0.87(5) . ?
C33 C34 1.498(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.526(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.519(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C46 1.389(5) . ?
C41 C42 1.409(5) . ?
C41 C47 1.487(5) . ?
C47 O48 1.225(5) . ?
C47 O47 1.310(5) . ?
O47 H47 0.87(5) . ?
C42 O42 1.329(4) . ?
C42 C43 1.407(5) . ?
C43 C44 1.389(5) . ?
C43 C48 1.455(5) . ?
C44 C45 1.377(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 H48 0.9500 . ?
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
N32 H32B O48 0.87(5) 2.20(5) 3.072(4) 176(4) 2_546
O27 H27 O22 0.91(5) 1.59(5) 2.479(4) 163(5) .
O47 H47 O42 0.87(5) 1.56(5) 2.416(4) 168(5) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C11 N11 C28 -17.5(5) . . . . ?
C12 C11 N11 C28 -142.7(4) . . . . ?
C16 C11 N11 Co1 159.9(3) . . . . ?
C12 C11 N11 Co1 34.7(4) . . . . ?
O22 Co1 N11 C28 -12.0(3) . . . . ?
O42 Co1 N11 C28 83.2(3) . . . . ?
N12 Co1 N11 C28 167.8(4) . . . . ?
N32 Co1 N11 C28 -104.3(3) . . . . ?
O22 Co1 N11 C11 170.8(3) . . . . ?
O42 Co1 N11 C11 -94.0(3) . . . . ?
N12 Co1 N11 C11 -9.4(3) . . . . ?
N32 Co1 N11 C11 78.5(3) . . . . ?
N11 C11 C12 N12 -50.2(4) . . . . ?
C16 C11 C12 N12 -179.0(3) . . . . ?
N11 C11 C12 C13 -175.3(3) . . . . ?
C16 C11 C12 C13 56.0(4) . . . . ?
C13 C12 N12 Co1 166.4(3) . . . . ?
C11 C12 N12 Co1 42.4(3) . . . . ?
O22 Co1 N12 C12 -17.4(8) . . . . ?
O42 Co1 N12 C12 75.9(3) . . . . ?
N11 Co1 N12 C12 -18.6(3) . . . . ?
N31 Co1 N12 C12 159.0(2) . . . . ?
N32 Co1 N12 C12 -121.7(3) . . . . ?
N12 C12 C13 C14 -178.7(3) . . . . ?
C11 C12 C13 C14 -56.4(4) . . . . ?
C12 C13 C14 C15 56.1(5) . . . . ?
C13 C14 C15 C16 -56.0(5) . . . . ?
C14 C15 C16 C11 55.9(5) . . . . ?
N11 C11 C16 C15 -179.2(4) . . . . ?
C12 C11 C16 C15 -55.5(5) . . . . ?
C26 C21 C27 O28 -2.6(6) . . . . ?
C22 C21 C27 O28 177.6(4) . . . . ?
C26 C21 C27 O27 178.3(4) . . . . ?
C22 C21 C27 O27 -1.5(6) . . . . ?
C26 C21 C22 O22 179.6(4) . . . . ?
C27 C21 C22 O22 -0.6(6) . . . . ?
C26 C21 C22 C23 1.1(6) . . . . ?
C27 C21 C22 C23 -179.1(3) . . . . ?
C21 C22 O22 Co1 -178.1(2) . . . . ?
C23 C22 O22 Co1 0.3(5) . . . . ?
O42 Co1 O22 C22 -86.3(3) . . . . ?
N11 Co1 O22 C22 7.1(3) . . . . ?
N31 Co1 O22 C22 -170.7(3) . . . . ?
N12 Co1 O22 C22 5.9(8) . . . . ?
N32 Co1 O22 C22 109.9(3) . . . . ?
O22 C22 C23 C24 179.9(4) . . . . ?
C21 C22 C23 C24 -1.6(5) . . . . ?
O22 C22 C23 C28 -7.0(6) . . . . ?
C21 C22 C23 C28 171.4(4) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C28 C23 C24 C25 -172.8(4) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 C21 -1.2(6) . . . . ?
C22 C21 C26 C25 0.3(6) . . . . ?
C27 C21 C26 C25 -179.5(4) . . . . ?
C11 N11 C28 C23 -172.6(4) . . . . ?
Co1 N11 C28 C23 10.3(6) . . . . ?
C24 C23 C28 N11 174.4(4) . . . . ?
C22 C23 C28 N11 1.2(6) . . . . ?
C32 C31 N31 C48 -134.2(3) . . . . ?
C36 C31 N31 C48 -8.8(5) . . . . ?
C32 C31 N31 Co1 37.0(3) . . . . ?
C36 C31 N31 Co1 162.4(3) . . . . ?
O22 Co1 N31 C48 66.2(3) . . . . ?
O42 Co1 N31 C48 -29.3(3) . . . . ?
N12 Co1 N31 C48 -113.1(3) . . . . ?
N32 Co1 N31 C48 159.3(3) . . . . ?
O22 Co1 N31 C31 -104.5(2) . . . . ?
O42 Co1 N31 C31 160.0(2) . . . . ?
N12 Co1 N31 C31 76.3(2) . . . . ?
N32 Co1 N31 C31 -11.3(2) . . . . ?
N31 C31 C32 N32 -52.1(4) . . . . ?
C36 C31 C32 N32 179.6(3) . . . . ?
N31 C31 C32 C33 -176.9(3) . . . . ?
C36 C31 C32 C33 54.8(4) . . . . ?
C31 C32 N32 Co1 42.6(3) . . . . ?
C33 C32 N32 Co1 165.5(3) . . . . ?
O22 Co1 N32 C32 70.1(2) . . . . ?
O42 Co1 N32 C32 -46.4(5) . . . . ?
N11 Co1 N32 C32 158.4(2) . . . . ?
N31 Co1 N32 C32 -17.6(2) . . . . ?
N12 Co1 N32 C32 -122.1(2) . . . . ?
N32 C32 C33 C34 -177.5(3) . . . . ?
C31 C32 C33 C34 -55.6(4) . . . . ?
C32 C33 C34 C35 55.6(5) . . . . ?
C33 C34 C35 C36 -55.2(5) . . . . ?
C34 C35 C36 C31 55.1(5) . . . . ?
N31 C31 C36 C35 -178.7(3) . . . . ?
C32 C31 C36 C35 -55.5(4) . . . . ?
C46 C41 C47 O48 1.8(6) . . . . ?
C42 C41 C47 O48 -175.9(4) . . . . ?
C46 C41 C47 O47 178.6(3) . . . . ?
C42 C41 C47 O47 0.9(5) . . . . ?
C46 C41 C42 O42 -177.0(3) . . . . ?
C47 C41 C42 O42 0.6(5) . . . . ?
C46 C41 C42 C43 4.7(5) . . . . ?
C47 C41 C42 C43 -177.7(3) . . . . ?
C43 C42 O42 Co1 -33.6(5) . . . . ?
C41 C42 O42 Co1 148.2(3) . . . . ?
O22 Co1 O42 C42 -46.8(3) . . . . ?
N11 Co1 O42 C42 -134.9(3) . . . . ?
N31 Co1 O42 C42 40.9(3) . . . . ?
N12 Co1 O42 C42 145.8(3) . . . . ?
N32 Co1 O42 C42 69.3(5) . . . . ?
O42 C42 C43 C44 179.6(3) . . . . ?
C41 C42 C43 C44 -2.1(5) . . . . ?
O42 C42 C43 C48 -1.0(6) . . . . ?
C41 C42 C43 C48 177.3(3) . . . . ?
C42 C43 C44 C45 -1.2(6) . . . . ?
C48 C43 C44 C45 179.4(3) . . . . ?
C43 C44 C45 C46 2.0(6) . . . . ?
C44 C45 C46 C41 0.5(6) . . . . ?
C42 C41 C46 C45 -3.9(6) . . . . ?
C47 C41 C46 C45 178.4(4) . . . . ?
C31 N31 C48 C43 179.9(3) . . . . ?
Co1 N31 C48 C43 9.9(5) . . . . ?
C44 C43 C48 N31 -166.7(4) . . . . ?
C42 C43 C48 N31 13.9(6) . . . . ?
