#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/15/2201560.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_2201560
loop_
_publ_author_name
'Shongwe, Musa S.'
'Al-Juma, Shaima A.'
'Fernandes, Manuel A.'
_publ_section_title
;
 A comparative study of the interactions of cobalt(III) with
 naphtholate and phenolate moieties
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m457
_journal_page_last               m459
_journal_paper_doi               10.1107/S1600536802013181
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C5 H12 N) [Co (C14 H13 N O3)2]'
_chemical_formula_moiety         'C28 H26 Co N2 O6 1-, C5 H12 N 1+'
_chemical_formula_sum            'C33 H38 Co N3 O6'
_chemical_formula_weight         631.59
_chemical_name_systematic
;
 ?
;
_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                99.608(4)
_cell_angle_beta                 90.336(5)
_cell_angle_gamma                100.351(4)
_cell_formula_units_Z            2
_cell_length_a                   10.130(2)
_cell_length_b                   11.778(2)
_cell_length_c                   13.065(3)
_cell_measurement_reflns_used    965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.46
_cell_volume                     1510.9(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10784
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'See below'
_diffrn_standards_interval_time  'See below'
_diffrn_standards_number         'See below'
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.8664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0440
_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)+(0.0433P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                4286
_reflns_number_total             7345
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6155.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1510.8(5)
_cod_database_code               2201560
_cod_database_fobs_code          2201560
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.5000 0.5000 0.0000 0.03210(13) Uani d S 1 . . Co
Co2 1.0000 0.0000 0.0000 0.03259(13) Uani d S 1 . . Co
N1 0.52068(19) 0.67069(15) 0.05492(15) 0.0333(5) Uani d . 1 . . N
N3 -0.0514(2) 0.43878(17) 0.14092(16) 0.0442(5) Uani d . 1 . . N
H3A -0.0716 0.3930 0.0785 0.053 Uiso calc R 1 . . H
H3B -0.0798 0.5066 0.1391 0.053 Uiso calc R 1 . . H
N1' 1.0848(2) 0.00669(16) 0.13937(14) 0.0344(5) Uani d . 1 . . N
O1 0.41735(17) 0.45598(13) 0.12239(13) 0.0404(4) Uani d . 1 . . O
O2 0.67372(16) 0.50953(13) 0.06079(12) 0.0375(4) Uani d . 1 . . O
O3 0.84844(18) 0.63830(15) 0.13790(16) 0.0541(5) Uani d . 1 . . O
O1' 0.82220(16) -0.03795(13) 0.04718(12) 0.0376(4) Uani d . 1 . . O
O2' 1.01584(17) -0.16147(13) -0.01968(12) 0.0371(4) Uani d . 1 . . O
O3' 1.13613(19) -0.28116(15) 0.03653(14) 0.0491(5) Uani d . 1 . . O
C1 0.4992(3) 0.6328(2) 0.23650(19) 0.0394(6) Uani d . 1 . . C
C2 0.4744(3) 0.5118(2) 0.2130(2) 0.0401(6) Uani d . 1 . . C
C3 0.5113(3) 0.4465(3) 0.2878(2) 0.0541(8) Uani d . 1 . . C
H3 0.4921 0.3650 0.2741 0.065 Uiso calc R 1 . . H
C4 0.5745(3) 0.5028(3) 0.3792(2) 0.0616(9) Uani d . 1 . . C
H4 0.5976 0.4588 0.4270 0.074 Uiso calc R 1 . . H
C5 0.6060(3) 0.6263(3) 0.4036(2) 0.0540(8) Uani d . 1 . . C
C6 0.6755(3) 0.6850(4) 0.4977(2) 0.0776(11) Uani d . 1 . . C
H6 0.7024 0.6417 0.5447 0.093 Uiso calc R 1 . . H
C7 0.7029(4) 0.8032(4) 0.5193(3) 0.0910(13) Uani d . 1 . . C
H7 0.7492 0.8406 0.5809 0.109 Uiso calc R 1 . . H
C8 0.6624(4) 0.8697(3) 0.4503(3) 0.0876(13) Uani d . 1 . . C
H8 0.6804 0.9510 0.4668 0.105 Uiso calc R 1 . . H
C9 0.5971(3) 0.8167(3) 0.3592(2) 0.0654(9) Uani d . 1 . . C
H9 0.5716 0.8627 0.3140 0.079 Uiso calc R 1 . . H
C10 0.5665(3) 0.6931(2) 0.3311(2) 0.0464(7) Uani d . 1 . . C
C11 0.4503(3) 0.6919(2) 0.15499(19) 0.0383(6) Uani d . 1 . . C
H11A 0.4638 0.7755 0.1804 0.046 Uiso calc R 1 . . H
H11B 0.3547 0.6637 0.1421 0.046 Uiso calc R 1 . . H
C12 0.7360(3) 0.6146(2) 0.0945(2) 0.0380(6) Uani d . 1 . . C
C13 0.6678(2) 0.7120(2) 0.0730(2) 0.0405(6) Uani d . 1 . . C
H13A 0.6842 0.7759 0.1315 0.049 Uiso calc R 1 . . H
H13B 0.7054 0.7412 0.0122 0.049 Uiso calc R 1 . . H
C14 0.4689(3) 0.7390(2) -0.0176(2) 0.0420(6) Uani d . 1 . . C
H14A 0.3740 0.7122 -0.0298 0.063 Uiso calc R 1 . . H
H14B 0.5134 0.7282 -0.0822 0.063 Uiso calc R 1 . . H
H14C 0.4859 0.8206 0.0125 0.063 Uiso calc R 1 . . H
C100 -0.1248(3) 0.3802(2) 0.2213(2) 0.0558(8) Uani d . 1 . . C
H10B -0.1026 0.3031 0.2184 0.067 Uiso calc R 1 . . H
H10A -0.2207 0.3706 0.2074 0.067 Uiso calc R 1 . . H
C101 -0.0893(3) 0.4505(3) 0.3278(2) 0.0648(9) Uani d . 1 . . C
H10D -0.1331 0.4077 0.3793 0.078 Uiso calc R 1 . . H
H10C -0.1217 0.5239 0.3334 0.078 Uiso calc R 1 . . H
C102 0.0611(3) 0.4755(3) 0.3493(2) 0.0722(10) Uani d . 1 . . C
H10E 0.0821 0.5252 0.4165 0.087 Uiso calc R 1 . . H
H10F 0.0924 0.4027 0.3511 0.087 Uiso calc R 1 . . H
C103 0.1321(3) 0.5356(3) 0.2659(2) 0.0619(8) Uani d . 1 . . C
H10G 0.1069 0.6117 0.2686 0.074 Uiso calc R 1 . . H
H10H 0.2284 0.5478 0.2788 0.074 Uiso calc R 1 . . H
C104 0.0963(3) 0.4635(2) 0.1591(2) 0.0504(7) Uani d . 1 . . C
H10I 0.1385 0.5060 0.1067 0.061 Uiso calc R 1 . . H
H10J 0.1294 0.3905 0.1537 0.061 Uiso calc R 1 . . H
C1' 0.8691(3) 0.0334(2) 0.22648(19) 0.0382(6) Uani d . 1 . . C
C2' 0.7879(3) 0.0182(2) 0.13762(19) 0.0367(6) Uani d . 1 . . C
C3' 0.6642(3) 0.0579(2) 0.1440(2) 0.0463(7) Uani d . 1 . . C
H3' 0.6086 0.0463 0.0849 0.056 Uiso calc R 1 . . H
C4' 0.6252(3) 0.1133(2) 0.2364(2) 0.0527(7) Uani d . 1 . . C
H4' 0.5424 0.1371 0.2392 0.063 Uiso calc R 1 . . H
C5' 0.7076(3) 0.1351(2) 0.3274(2) 0.0491(7) Uani d . 1 . . C
C6' 0.6693(4) 0.1942(3) 0.4230(3) 0.0645(9) Uani d . 1 . . C
H6' 0.5869 0.2186 0.4265 0.077 Uiso calc R 1 . . H
C7' 0.7509(4) 0.2157(3) 0.5096(3) 0.0740(10) Uani d . 1 . . C
H7' 0.7238 0.2543 0.5717 0.089 Uiso calc R 1 . . H
C8' 0.8752(4) 0.1802(3) 0.5054(2) 0.0724(10) Uani d . 1 . . C
H8' 0.9317 0.1973 0.5645 0.087 Uiso calc R 1 . . H
C9' 0.9148(3) 0.1202(2) 0.4151(2) 0.0568(8) Uani d . 1 . . C
H9' 0.9967 0.0949 0.4144 0.068 Uiso calc R 1 . . H
C10' 0.8327(3) 0.0959(2) 0.3227(2) 0.0445(7) Uani d . 1 . . C
C11' 0.9832(3) -0.0320(2) 0.21562(19) 0.0418(6) Uani d . 1 . . C
H11C 0.9474 -0.1147 0.1940 0.050 Uiso calc R 1 . . H
H11D 1.0282 -0.0225 0.2831 0.050 Uiso calc R 1 . . H
C12' 1.1038(3) -0.1847(2) 0.04149(19) 0.0374(6) Uani d . 1 . . C
C13' 1.1721(3) -0.0823(2) 0.12118(18) 0.0400(6) Uani d . 1 . . C
H13C 1.1885 -0.1089 0.1857 0.048 Uiso calc R 1 . . H
H13D 1.2578 -0.0484 0.0963 0.048 Uiso calc R 1 . . H
C14' 1.1652(3) 0.1232(2) 0.18172(19) 0.0459(7) Uani d . 1 . . C
H14F 1.2190 0.1172 0.2407 0.069 Uiso calc R 1 . . H
H14D 1.1062 0.1774 0.2026 0.069 Uiso calc R 1 . . H
H14E 1.2227 0.1504 0.1293 0.069 Uiso calc R 1 . . H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Co1 O2 2_665 . 180.00(11) no
O2 Co1 O1 2_665 2_665 90.86(7) ?
O2 Co1 O1 . 2_665 89.14(7) ?
O2 Co1 O1 2_665 . 89.14(7) no
O2 Co1 O1 . . 90.86(7) yes
O1 Co1 O1 2_665 . 180.0 no
O2 Co1 N1 2_665 . 93.57(7) ?
O2 Co1 N1 . . 86.43(7) yes
O1 Co1 N1 2_665 . 86.67(7) ?
O1 Co1 N1 . . 93.33(7) yes
O2 Co1 N1 2_665 2_665 86.43(7) ?
O2 Co1 N1 . 2_665 93.57(7) no
O1 Co1 N1 2_665 2_665 93.33(7) ?
O1 Co1 N1 . 2_665 86.67(7) no
N1 Co1 N1 . 2_665 180.0 no
O1' Co2 O1' 2_755 . 180.00(9) no
O1' Co2 O2' 2_755 2_755 90.42(7) ?
O1' Co2 O2' . 2_755 89.58(7) no
O1' Co2 O2' 2_755 . 89.58(7) ?
O1' Co2 O2' . . 90.42(7) yes
O2' Co2 O2' 2_755 . 180.00(10) no
O1' Co2 N1' 2_755 2_755 93.34(8) ?
O1' Co2 N1' . 2_755 86.66(8) no
O2' Co2 N1' 2_755 2_755 84.10(7) ?
O2' Co2 N1' . 2_755 95.90(7) no
O1' Co2 N1' 2_755 . 86.66(8) ?
O1' Co2 N1' . . 93.34(8) yes
O2' Co2 N1' 2_755 . 95.90(7) ?
O2' Co2 N1' . . 84.10(7) yes
N1' Co2 N1' 2_755 . 180.00(5) no
C13 N1 C14 . . 109.24(18) ?
C13 N1 C11 . . 110.05(19) ?
C14 N1 C11 . . 107.54(19) ?
C13 N1 Co1 . . 104.84(14) ?
C14 N1 Co1 . . 114.10(15) ?
C11 N1 Co1 . . 111.05(14) ?
C104 N3 C100 . . 113.4(2) ?
C104 N3 H3A . . 108.9 ?
C100 N3 H3A . . 108.9 ?
C104 N3 H3B . . 108.9 ?
C100 N3 H3B . . 108.9 ?
H3A N3 H3B . . 107.7 ?
C13' N1' C14' . . 110.41(19) ?
C13' N1' C11' . . 106.75(18) ?
C14' N1' C11' . . 110.54(19) ?
C13' N1' Co2 . . 103.87(13) ?
C14' N1' Co2 . . 113.08(14) ?
C11' N1' Co2 . . 111.81(15) ?
C2 O1 Co1 . . 116.88(15) ?
C12 O2 Co1 . . 114.45(15) ?
C2' O1' Co2 . . 120.15(14) ?
C12' O2' Co2 . . 114.27(15) ?
C2 C1 C10 . . 121.3(2) ?
C2 C1 C11 . . 114.5(2) ?
C10 C1 C11 . . 124.2(2) ?
O1 C2 C1 . . 121.1(2) ?
O1 C2 C3 . . 119.8(2) ?
C1 C2 C3 . . 119.1(2) ?
C4 C3 C2 . . 120.2(3) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C3 C4 C5 . . 122.0(3) ?
C3 C4 H4 . . 119.0 ?
C5 C4 H4 . . 119.0 ?
C4 C5 C6 . . 121.9(3) ?
C4 C5 C10 . . 118.6(3) ?
C6 C5 C10 . . 119.5(3) ?
C7 C6 C5 . . 120.5(3) ?
C7 C6 H6 . . 119.8 ?
C5 C6 H6 . . 119.8 ?
C6 C7 C8 . . 120.7(3) ?
C6 C7 H7 . . 119.6 ?
C8 C7 H7 . . 119.6 ?
C9 C8 C7 . . 120.4(3) ?
C9 C8 H8 . . 119.8 ?
C7 C8 H8 . . 119.8 ?
C8 C9 C10 . . 121.8(3) ?
C8 C9 H9 . . 119.1 ?
C10 C9 H9 . . 119.1 ?
C9 C10 C1 . . 124.2(2) ?
C9 C10 C5 . . 117.1(3) ?
C1 C10 C5 . . 118.7(3) ?
C1 C11 N1 . . 112.7(2) ?
C1 C11 H11A . . 109.1 ?
N1 C11 H11A . . 109.1 ?
C1 C11 H11B . . 109.1 ?
N1 C11 H11B . . 109.1 ?
H11A C11 H11B . . 107.8 ?
O3 C12 O2 . . 123.9(2) ?
O3 C12 C13 . . 119.7(2) ?
O2 C12 C13 . . 116.4(2) ?
N1 C13 C12 . . 111.08(18) ?
N1 C13 H13A . . 109.4 ?
C12 C13 H13A . . 109.4 ?
N1 C13 H13B . . 109.4 ?
C12 C13 H13B . . 109.4 ?
H13A C13 H13B . . 108.0 ?
N1 C14 H14A . . 109.5 ?
N1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N3 C100 C101 . . 111.0(2) ?
N3 C100 H10B . . 109.4 ?
C101 C100 H10B . . 109.4 ?
N3 C100 H10A . . 109.4 ?
C101 C100 H10A . . 109.4 ?
H10B C100 H10A . . 108.0 ?
C100 C101 C102 . . 111.1(3) ?
C100 C101 H10D . . 109.4 ?
C102 C101 H10D . . 109.4 ?
C100 C101 H10C . . 109.4 ?
C102 C101 H10C . . 109.4 ?
H10D C101 H10C . . 108.0 ?
C103 C102 C101 . . 110.3(2) ?
C103 C102 H10E . . 109.6 ?
C101 C102 H10E . . 109.6 ?
C103 C102 H10F . . 109.6 ?
C101 C102 H10F . . 109.6 ?
H10E C102 H10F . . 108.1 ?
C104 C103 C102 . . 111.2(3) ?
C104 C103 H10G . . 109.4 ?
C102 C103 H10G . . 109.4 ?
C104 C103 H10H . . 109.4 ?
C102 C103 H10H . . 109.4 ?
H10G C103 H10H . . 108.0 ?
N3 C104 C103 . . 109.8(2) ?
N3 C104 H10I . . 109.7 ?
C103 C104 H10I . . 109.7 ?
N3 C104 H10J . . 109.7 ?
C103 C104 H10J . . 109.7 ?
H10I C104 H10J . . 108.2 ?
C2' C1' C10' . . 120.5(3) ?
C2' C1' C11' . . 114.8(2) ?
C10' C1' C11' . . 124.2(2) ?
O1' C2' C1' . . 120.9(2) ?
O1' C2' C3' . . 119.6(2) ?
C1' C2' C3' . . 119.5(2) ?
C4' C3' C2' . . 120.7(3) ?
C4' C3' H3' . . 119.6 ?
C2' C3' H3' . . 119.6 ?
C3' C4' C5' . . 121.5(3) ?
C3' C4' H4' . . 119.2 ?
C5' C4' H4' . . 119.2 ?
C4' C5' C6' . . 122.0(3) ?
C4' C5' C10' . . 118.7(3) ?
C6' C5' C10' . . 119.3(3) ?
C7' C6' C5' . . 121.2(3) ?
C7' C6' H6' . . 119.4 ?
C5' C6' H6' . . 119.4 ?
C6' C7' C8' . . 120.1(3) ?
C6' C7' H7' . . 119.9 ?
C8' C7' H7' . . 119.9 ?
C9' C8' C7' . . 120.6(3) ?
C9' C8' H8' . . 119.7 ?
C7' C8' H8' . . 119.7 ?
C8' C9' C10' . . 121.1(3) ?
C8' C9' H9' . . 119.5 ?
C10' C9' H9' . . 119.5 ?
C9' C10' C5' . . 117.7(3) ?
C9' C10' C1' . . 123.3(3) ?
C5' C10' C1' . . 119.0(2) ?
C1' C11' N1' . . 114.11(19) ?
C1' C11' H11C . . 108.7 ?
N1' C11' H11C . . 108.7 ?
C1' C11' H11D . . 108.7 ?
N1' C11' H11D . . 108.7 ?
H11C C11' H11D . . 107.6 ?
O3' C12' O2' . . 124.5(2) ?
O3' C12' C13' . . 120.0(2) ?
O2' C12' C13' . . 115.5(2) ?
N1' C13' C12' . . 109.16(19) ?
N1' C13' H13C . . 109.8 ?
C12' C13' H13C . . 109.8 ?
N1' C13' H13D . . 109.8 ?
C12' C13' H13D . . 109.8 ?
H13C C13' H13D . . 108.3 ?
N1' C14' H14F . . 109.5 ?
N1' C14' H14D . . 109.5 ?
H14F C14' H14D . . 109.5 ?
N1' C14' H14E . . 109.5 ?
H14F C14' H14E . . 109.5 ?
H14D C14' H14E . . 109.5 ?
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
Co1 O2 2_665 1.9033(16) ?
Co1 O2 . 1.9033(16) yes
Co1 O1 2_665 1.9139(17) ?
Co1 O1 . 1.9139(17) yes
Co1 N1 . 1.9915(18) yes
Co1 N1 2_665 1.9915(18) ?
Co2 O1' 2_755 1.9076(17) ?
Co2 O1' . 1.9076(17) yes
Co2 O2' 2_755 1.9120(15) ?
Co2 O2' . 1.9120(15) yes
Co2 N1' 2_755 1.9922(18) ?
Co2 N1' . 1.9922(18) yes
N1 C13 . 1.486(3) ?
N1 C14 . 1.490(3) ?
N1 C11 . 1.499(3) ?
N3 C104 . 1.482(3) ?
N3 C100 . 1.483(3) ?
N3 H3A . 0.9000 ?
N3 H3B . 0.9000 ?
N1' C13' . 1.480(3) ?
N1' C14' . 1.481(3) ?
N1' C11' . 1.501(3) ?
O1 C2 . 1.328(3) ?
O2 C12 . 1.288(3) ?
O3 C12 . 1.234(3) ?
O1' C2' . 1.335(3) ?
O2' C12' . 1.288(3) ?
O3' C12' . 1.230(3) ?
C1 C2 . 1.384(3) ?
C1 C10 . 1.421(3) ?
C1 C11 . 1.493(3) ?
C2 C3 . 1.427(3) ?
C3 C4 . 1.359(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.412(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.420(4) ?
C5 C10 . 1.426(4) ?
C6 C7 . 1.350(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.394(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.356(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.417(4) ?
C9 H9 . 0.9300 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.503(3) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C100 C101 . 1.501(4) ?
C100 H10B . 0.9700 ?
C100 H10A . 0.9700 ?
C101 C102 . 1.514(4) ?
C101 H10D . 0.9700 ?
C101 H10C . 0.9700 ?
C102 C103 . 1.513(4) ?
C102 H10E . 0.9700 ?
C102 H10F . 0.9700 ?
C103 C104 . 1.513(4) ?
C103 H10G . 0.9700 ?
C103 H10H . 0.9700 ?
C104 H10I . 0.9700 ?
C104 H10J . 0.9700 ?
C1' C2' . 1.387(3) ?
C1' C10' . 1.433(3) ?
C1' C11' . 1.496(3) ?
C2' C3' . 1.412(3) ?
C3' C4' . 1.369(4) ?
C3' H3' . 0.9300 ?
C4' C5' . 1.410(4) ?
C4' H4' . 0.9300 ?
C5' C6' . 1.416(4) ?
C5' C10' . 1.422(4) ?
C6' C7' . 1.358(4) ?
C6' H6' . 0.9300 ?
C7' C8' . 1.395(5) ?
C7' H7' . 0.9300 ?
C8' C9' . 1.372(4) ?
C8' H8' . 0.9300 ?
C9' C10' . 1.421(4) ?
C9' H9' . 0.9300 ?
C11' H11C . 0.9700 ?
C11' H11D . 0.9700 ?
C12' C13' . 1.513(3) ?
C13' H13C . 0.9700 ?
C13' H13D . 0.9700 ?
C14' H14F . 0.9600 ?
C14' H14D . 0.9600 ?
C14' H14E . 0.9600 ?
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 H3A O3' 2_655 0.90 1.85 2.743(3) 169 yes
N3 H3B O3 1_455 0.90 1.83 2.728(3) 175 yes
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_site_symmetry_1
_geom_torsion
O2 Co1 N1 C13 2_665 -159.50(14)
O2 Co1 N1 C13 . 20.50(14)
O1 Co1 N1 C13 2_665 -68.85(15)
O1 Co1 N1 C13 . 111.15(15)
O2 Co1 N1 C14 2_665 -40.03(17)
O2 Co1 N1 C14 . 139.97(17)
O1 Co1 N1 C14 2_665 50.62(17)
O1 Co1 N1 C14 . -129.38(17)
O2 Co1 N1 C11 2_665 81.69(15)
O2 Co1 N1 C11 . -98.31(15)
O1 Co1 N1 C11 2_665 172.34(15)
O1 Co1 N1 C11 . -7.66(15)
O1' Co2 N1' C13' 2_755 -58.85(14)
O1' Co2 N1' C13' . 121.15(14)
O2' Co2 N1' C13' 2_755 -148.93(14)
O2' Co2 N1' C13' . 31.07(14)
O1' Co2 N1' C14' 2_755 60.86(17)
O1' Co2 N1' C14' . -119.14(17)
O2' Co2 N1' C14' 2_755 -29.22(18)
O2' Co2 N1' C14' . 150.78(18)
O1' Co2 N1' C11' 2_755 -173.60(16)
O1' Co2 N1' C11' . 6.40(16)
O2' Co2 N1' C11' 2_755 96.32(16)
O2' Co2 N1' C11' . -83.68(16)
O2 Co1 O1 C2 2_665 -139.14(17)
O2 Co1 O1 C2 . 40.86(17)
N1 Co1 O1 C2 . -45.62(17)
N1 Co1 O1 C2 2_665 134.38(17)
O1 Co1 O2 C12 2_665 77.07(17)
O1 Co1 O2 C12 . -102.93(17)
N1 Co1 O2 C12 . -9.65(17)
N1 Co1 O2 C12 2_665 170.35(17)
O2' Co2 O1' C2' 2_755 -52.47(17)
O2' Co2 O1' C2' . 127.53(17)
N1' Co2 O1' C2' 2_755 -136.58(17)
N1' Co2 O1' C2' . 43.42(17)
O1' Co2 O2' C12' 2_755 66.14(18)
O1' Co2 O2' C12' . -113.86(18)
N1' Co2 O2' C12' 2_755 159.45(17)
N1' Co2 O2' C12' . -20.55(17)
Co1 O1 C2 C1 . 53.8(3)
Co1 O1 C2 C3 . -126.1(2)
C10 C1 C2 O1 . -176.7(2)
C11 C1 C2 O1 . 3.0(4)
C10 C1 C2 C3 . 3.2(4)
C11 C1 C2 C3 . -177.0(2)
O1 C2 C3 C4 . 177.5(3)
C1 C2 C3 C4 . -2.5(4)
C2 C3 C4 C5 . -0.1(5)
C3 C4 C5 C6 . -178.1(3)
C3 C4 C5 C10 . 1.9(5)
C4 C5 C6 C7 . -179.2(3)
C10 C5 C6 C7 . 0.8(5)
C5 C6 C7 C8 . 0.6(6)
C6 C7 C8 C9 . -1.3(6)
C7 C8 C9 C10 . 0.5(6)
C8 C9 C10 C1 . -179.5(3)
C8 C9 C10 C5 . 0.8(5)
C2 C1 C10 C9 . 178.9(3)
C11 C1 C10 C9 . -0.8(4)
C2 C1 C10 C5 . -1.5(4)
C11 C1 C10 C5 . 178.9(3)
C4 C5 C10 C9 . 178.6(3)
C6 C5 C10 C9 . -1.5(4)
C4 C5 C10 C1 . -1.1(4)
C6 C5 C10 C1 . 178.9(3)
C2 C1 C11 N1 . -64.2(3)
C10 C1 C11 N1 . 115.5(3)
C13 N1 C11 C1 . -58.1(2)
C14 N1 C11 C1 . -176.9(2)
Co1 N1 C11 C1 . 57.6(2)
Co1 O2 C12 O3 . 178.6(2)
Co1 O2 C12 C13 . -4.8(3)
C14 N1 C13 C12 . -149.9(2)
C11 N1 C13 C12 . 92.2(2)
Co1 N1 C13 C12 . -27.2(2)
O3 C12 C13 N1 . -160.6(2)
O2 C12 C13 N1 . 22.8(3)
C104 N3 C100 C101 . 55.8(3)
N3 C100 C101 C102 . -54.7(3)
C100 C101 C102 C103 . 55.6(4)
C101 C102 C103 C104 . -56.4(4)
C100 N3 C104 C103 . -55.9(3)
C102 C103 C104 N3 . 55.9(3)
Co2 O1' C2' C1' . -47.4(3)
Co2 O1' C2' C3' . 135.55(19)
C10' C1' C2' O1' . 178.7(2)
C11' C1' C2' O1' . -8.6(3)
C10' C1' C2' C3' . -4.3(3)
C11' C1' C2' C3' . 168.4(2)
O1' C2' C3' C4' . 178.5(2)
C1' C2' C3' C4' . 1.4(4)
C2' C3' C4' C5' . 1.5(4)
C3' C4' C5' C6' . 178.9(3)
C3' C4' C5' C10' . -1.4(4)
C4' C5' C6' C7' . -179.1(3)
C10' C5' C6' C7' . 1.1(4)
C5' C6' C7' C8' . 0.3(5)
C6' C7' C8' C9' . -2.0(5)
C7' C8' C9' C10' . 2.1(5)
C8' C9' C10' C5' . -0.6(4)
C8' C9' C10' C1' . -179.9(3)
C4' C5' C10' C9' . 179.3(2)
C6' C5' C10' C9' . -1.0(4)
C4' C5' C10' C1' . -1.5(4)
C6' C5' C10' C1' . 178.3(2)
C2' C1' C10' C9' . -176.5(2)
C11' C1' C10' C9' . 11.5(4)
C2' C1' C10' C5' . 4.3(4)
C11' C1' C10' C5' . -167.7(2)
C2' C1' C11' N1' . 64.3(3)
C10' C1' C11' N1' . -123.3(2)
C13' N1' C11' C1' . -167.81(19)
C14' N1' C11' C1' . 72.1(3)
Co2 N1' C11' C1' . -54.9(2)
Co2 O2' C12' O3' . -174.6(2)
Co2 O2' C12' C13' . 3.4(3)
C14' N1' C13' C12' . -157.6(2)
C11' N1' C13' C12' . 82.2(2)
Co2 N1' C13' C12' . -36.1(2)
O3' C12' C13' N1' . -158.5(2)
O2' C12' C13' N1' . 23.5(3)
