#------------------------------------------------------------------------------
#$Date: 2022-03-07 11:42:26 +0200 (Mon, 07 Mar 2022) $
#$Revision: 273495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/46/8104667.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_8104667
loop_
_publ_author_name
'Alexander, Orbett T.'
'Alberto, Roger'
'Roodt, Andreas'
_publ_section_title
;
 The crystal structure of cis-diaqua-bis
 (N-butyl-N-(pyridin-2-yl)pyridin-2-amine-κ 2 N,N′)cobalt(II)]
 dichloride trihydrate, C28H44Cl2N6O5Co
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1065
_journal_page_last               1068
_journal_paper_doi               10.1515/ncrs-2021-0221
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C28 H38 Co N6 O2, 3(H2 O), 2(Cl)'
_chemical_formula_sum            'C28 H44 Cl2 Co N6 O5'
_chemical_formula_weight         674.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                100.30(9)
_cell_angle_beta                 103.18(9)
_cell_angle_gamma                106.77(6)
_cell_formula_units_Z            2
_cell_length_a                   11.201(2)
_cell_length_b                   12.699(3)
_cell_length_c                   12.800(4)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.82
_cell_volume                     1637.9(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26921
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.611
_diffrn_reflns_theta_min         2.647
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8922.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0234P)²+1.1441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6746
_reflns_number_total             8038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0221_suppl.cif
_cod_data_source_block           q1_20oot20_0m
_cod_original_cell_volume        1637.9(12)
_cod_database_code               8104667
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.827
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C25(H25A,H25B), C12(H12A,H12B), C26(H26A,H26B), C27(H27A,
 H27B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C9(H9), C7(H7), C8(H8), C1(H1), C17(H17), C24(H24), C15(H15),
 C23(H23), C21(H21), C10(H10), C18(H18), C3(H3), C4(H4), C22(H22), C2(H2)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C14(H14A,H14B,H14C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.44687(18) 0.21909(17) 0.34586(16) 0.0219(4) Uani 1 1 d . . . . .
H1 H 0.437968 0.291082 0.344727 0.026 Uiso 1 1 calc R U . . .
C2 C 0.36548(19) 0.14787(18) 0.38800(17) 0.0277(4) Uani 1 1 d . . . . .
H2 H 0.303145 0.170000 0.417329 0.033 Uiso 1 1 calc R U . . .
C3 C 0.37728(19) 0.04307(18) 0.38632(17) 0.0277(4) Uani 1 1 d . . . . .
H3 H 0.322273 -0.009110 0.414668 0.033 Uiso 1 1 calc R U . . .
C4 C 0.46914(19) 0.01331(17) 0.34342(16) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.476677 -0.059649 0.341019 0.028 Uiso 1 1 calc R U . . .
C5 C 0.55030(17) 0.09108(15) 0.30388(14) 0.0176(3) Uani 1 1 d . . . . .
C6 C 0.65536(16) 0.07428(15) 0.15508(15) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.65246(17) -0.01831(15) 0.07429(15) 0.0191(4) Uani 1 1 d . . . . .
H7 H 0.640584 -0.090435 0.089785 0.023 Uiso 1 1 calc R U . . .
C8 C 0.66678(17) -0.00493(16) -0.02730(15) 0.0208(4) Uani 1 1 d . . . . .
H8 H 0.664981 -0.067276 -0.081922 0.025 Uiso 1 1 calc R U . . .
C9 C 0.68366(17) 0.09999(16) -0.04821(15) 0.0200(4) Uani 1 1 d . . . . .
H9 H 0.696205 0.112818 -0.116441 0.024 Uiso 1 1 calc R U . . .
C10 C 0.68174(17) 0.18639(15) 0.03383(15) 0.0178(3) Uani 1 1 d . . . . .
H10 H 0.689847 0.258200 0.018501 0.021 Uiso 1 1 calc R U . . .
C11 C 0.69594(19) -0.02121(16) 0.30369(16) 0.0218(4) Uani 1 1 d . . . . .
H11A H 0.643870 -0.098037 0.253643 0.026 Uiso 1 1 calc R U . . .
H11B H 0.684834 -0.020932 0.378278 0.026 Uiso 1 1 calc R U . . .
C12 C 0.83923(19) 0.00300(16) 0.31130(17) 0.0239(4) Uani 1 1 d . . . . .
H12A H 0.852723 0.016742 0.240425 0.029 Uiso 1 1 calc R U . . .
H12B H 0.892490 0.073398 0.371081 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8862(2) -0.0927(2) 0.3346(2) 0.0365(5) Uani 1 1 d . . . . .
H13A H 0.832480 -0.163421 0.275422 0.044 Uiso 1 1 calc R U . . .
H13B H 0.874393 -0.105671 0.406135 0.044 Uiso 1 1 calc R U . . .
C14 C 1.0291(2) -0.0673(2) 0.3401(3) 0.0487(7) Uani 1 1 d . . . . .
H14A H 1.040989 -0.056057 0.268893 0.073 Uiso 1 1 calc R U . . .
H14B H 1.055558 -0.131489 0.355519 0.073 Uiso 1 1 calc R U . . .
H14C H 1.082908 0.001901 0.399539 0.073 Uiso 1 1 calc R U . . .
C15 C 0.83187(19) 0.31527(16) 0.47229(15) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.751412 0.306097 0.488534 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9373(2) 0.31636(16) 0.55451(16) 0.0243(4) Uani 1 1 d . . . . .
H16 H 0.928799 0.306468 0.624612 0.029 Uiso 1 1 calc R U . . .
C17 C 1.0552(2) 0.33221(17) 0.53185(17) 0.0269(4) Uani 1 1 d . . . . .
H17 H 1.129187 0.332552 0.586001 0.032 Uiso 1 1 calc R U . . .
C18 C 1.06387(18) 0.34758(17) 0.42907(17) 0.0244(4) Uani 1 1 d . . . . .
H18 H 1.144667 0.360566 0.412734 0.029 Uiso 1 1 calc R U . . .
C19 C 0.95238(17) 0.34384(15) 0.34905(15) 0.0177(3) Uani 1 1 d . . . . .
C20 C 0.91515(17) 0.43934(15) 0.20201(14) 0.0176(3) Uani 1 1 d . . . . .
C21 C 0.99754(19) 0.51915(16) 0.16566(16) 0.0227(4) Uani 1 1 d . . . . .
H21 H 1.083005 0.519026 0.168582 0.027 Uiso 1 1 calc R U . . .
C22 C 0.9532(2) 0.59821(17) 0.12544(17) 0.0280(4) Uani 1 1 d . . . . .
H22 H 1.007423 0.652870 0.098787 0.034 Uiso 1 1 calc R U . . .
C23 C 0.8286(2) 0.59823(17) 0.12373(17) 0.0269(4) Uani 1 1 d . . . . .
H23 H 0.796912 0.653197 0.097105 0.032 Uiso 1 1 calc R U . . .
C24 C 0.75329(19) 0.51762(16) 0.16112(15) 0.0217(4) Uani 1 1 d . . . . .
H24 H 0.668243 0.517561 0.160271 0.026 Uiso 1 1 calc R U . . .
C25 C 1.05597(18) 0.32351(16) 0.19778(17) 0.0222(4) Uani 1 1 d . . . . .
H25A H 1.144388 0.370681 0.247691 0.027 Uiso 1 1 calc R U . . .
H25B H 1.049360 0.338889 0.123906 0.027 Uiso 1 1 calc R U . . .
C26 C 1.03853(19) 0.19962(16) 0.18676(18) 0.0247(4) Uani 1 1 d . . . . .
H26A H 0.946759 0.152703 0.144892 0.030 Uiso 1 1 calc R U . . .
H26B H 1.056676 0.186184 0.261697 0.030 Uiso 1 1 calc R U . . .
C27 C 1.1294(2) 0.16229(18) 0.12673(18) 0.0285(4) Uani 1 1 d . . . . .
H27A H 1.219657 0.216334 0.162739 0.034 Uiso 1 1 calc R U . . .
H27B H 1.128310 0.086180 0.135547 0.034 Uiso 1 1 calc R U . . .
C28 C 1.0923(3) 0.1567(2) 0.0033(2) 0.0398(6) Uani 1 1 d . . . . .
H28A H 1.148355 0.125078 -0.031284 0.060 Uiso 1 1 calc R U . . .
H28B H 1.103878 0.233584 -0.006140 0.060 Uiso 1 1 calc R U . . .
H28C H 1.000858 0.107930 -0.032088 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.47781(5) 0.31888(4) -0.11558(4) 0.02823(11) Uani 1 1 d . . . . .
Cl2 Cl 0.64532(5) 0.43755(5) 0.60652(4) 0.03053(12) Uani 1 1 d . . . . .
Co1 Co 0.66479(2) 0.31584(2) 0.25061(2) 0.01468(7) Uani 1 1 d . . . . .
H1A H 0.493(2) 0.307(2) 0.066(2) 0.035(7) Uiso 1 1 d . . . . .
H1B H 0.452(3) 0.357(3) 0.145(3) 0.062(9) Uiso 1 1 d . . . . .
H2A H 0.643(2) 0.448(2) 0.428(2) 0.030(6) Uiso 1 1 d . . . . .
H2B H 0.639(3) 0.509(3) 0.358(2) 0.051(9) Uiso 1 1 d . . . . .
H3A H 0.386(3) 0.501(3) 0.128(2) 0.049(8) Uiso 1 1 d . . . . .
H3B H 0.359(3) 0.476(3) 0.215(3) 0.056(9) Uiso 1 1 d . . . . .
H4A H 0.562(3) 0.643(2) 0.377(2) 0.053(9) Uiso 1 1 d . . . . .
H4B H 0.615(3) 0.670(2) 0.302(3) 0.048(8) Uiso 1 1 d . . . . .
H5A H 0.683(3) 0.298(3) -0.284(2) 0.046(9) Uiso 1 1 d . . . . .
H5B H 0.635(4) 0.285(3) -0.200(3) 0.087(12) Uiso 1 1 d . . . . .
N1 N 0.53957(14) 0.19313(13) 0.30556(12) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.64645(15) 0.06351(13) 0.26165(12) 0.0181(3) Uani 1 1 d . . . . .
N3 N 0.66903(14) 0.17531(12) 0.13467(12) 0.0154(3) Uani 1 1 d . . . . .
N4 N 0.83724(14) 0.32653(12) 0.37037(12) 0.0167(3) Uani 1 1 d . . . . .
N5 N 0.95761(15) 0.35721(13) 0.24248(13) 0.0188(3) Uani 1 1 d . . . . .
N6 N 0.79397(15) 0.43790(13) 0.19929(12) 0.0176(3) Uani 1 1 d . . . . .
O1 O 0.49629(13) 0.31181(12) 0.13010(12) 0.0216(3) Uani 1 1 d . . . . .
O2 O 0.64032(14) 0.44669(12) 0.36299(12) 0.0225(3) Uani 1 1 d . . . . .
O3 O 0.35491(15) 0.44747(13) 0.15145(14) 0.0269(3) Uani 1 1 d . . . . .
O4 O 0.63318(15) 0.65980(13) 0.36378(13) 0.0263(3) Uani 1 1 d . . . . .
O5 O 0.6914(2) 0.26774(17) -0.2365(2) 0.0541(5) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
O2 Co1 O1 88.63(10) . .
O2 Co1 N3 174.23(6) . .
O2 Co1 N4 90.54(10) . .
N3 Co1 O1 87.57(10) . .
N3 Co1 N4 93.43(10) . .
N1 Co1 O2 89.33(8) . .
N1 Co1 O1 87.98(8) . .
N1 Co1 N3 86.20(8) . .
N1 Co1 N4 94.19(8) . .
N6 Co1 O2 90.72(8) . .
N6 Co1 O1 93.64(8) . .
N6 Co1 N3 93.84(8) . .
N6 Co1 N1 178.39(6) . .
N6 Co1 N4 84.19(8) . .
N4 Co1 O1 177.67(6) . .
Co1 O2 H2A 124.5(16) . .
Co1 O2 H2B 130(2) . .
H2A O2 H2B 105(3) . .
Co1 O1 H1A 122.5(18) . .
Co1 O1 H1B 121(2) . .
H1A O1 H1B 105(3) . .
H4A O4 H4B 103(3) . .
H3A O3 H3B 105(3) . .
C20 N5 C19 120.06(16) . .
C20 N5 C25 116.68(15) . .
C19 N5 C25 118.11(16) . .
C6 N3 Co1 122.60(12) . .
C6 N3 C10 117.67(17) . .
C10 N3 Co1 119.69(13) . .
C5 N1 Co1 122.07(12) . .
C5 N1 C1 118.52(17) . .
C1 N1 Co1 119.40(13) . .
C20 N6 Co1 122.95(12) . .
C20 N6 C24 118.40(17) . .
C24 N6 Co1 118.65(13) . .
C5 N2 C6 121.31(16) . .
C5 N2 C11 116.87(15) . .
C6 N2 C11 116.51(16) . .
C19 N4 Co1 122.76(12) . .
C19 N4 C15 118.07(17) . .
C15 N4 Co1 119.18(13) . .
N1 C5 N2 118.72(16) . .
N1 C5 C4 120.86(17) . .
C4 C5 N2 120.42(17) . .
N3 C6 N2 117.77(17) . .
N3 C6 C7 121.01(17) . .
C7 C6 N2 121.20(17) . .
N6 C20 N5 118.34(16) . .
N6 C20 C21 121.92(17) . .
C21 C20 N5 119.74(17) . .
N4 C19 N5 117.71(17) . .
N4 C19 C18 121.39(17) . .
C18 C19 N5 120.90(17) . .
C17 C16 H16 120.9 . .
C17 C16 C15 118.27(18) . .
C15 C16 H16 120.9 . .
C8 C9 H9 121.2 . .
C8 C9 C10 117.57(17) . .
C10 C9 H9 121.2 . .
C6 C7 H7 119.8 . .
C8 C7 C6 120.38(17) . .
C8 C7 H7 119.8 . .
C9 C8 C7 118.95(19) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
N1 C1 H1 118.1 . .
N1 C1 C2 123.82(19) . .
C2 C1 H1 118.1 . .
N2 C11 H11A 109.2 . .
N2 C11 H11B 109.2 . .
N2 C11 C12 112.03(16) . .
H11A C11 H11B 107.9 . .
C12 C11 H11A 109.2 . .
C12 C11 H11B 109.2 . .
N5 C25 H25A 109.1 . .
N5 C25 H25B 109.1 . .
N5 C25 C26 112.49(16) . .
H25A C25 H25B 107.8 . .
C26 C25 H25A 109.1 . .
C26 C25 H25B 109.1 . .
C16 C17 H17 120.5 . .
C16 C17 C18 119.05(19) . .
C18 C17 H17 120.5 . .
N6 C24 H24 118.6 . .
N6 C24 C23 122.87(18) . .
C23 C24 H24 118.6 . .
N4 C15 C16 123.59(18) . .
N4 C15 H15 118.2 . .
C16 C15 H15 118.2 . .
C24 C23 H23 120.8 . .
C24 C23 C22 118.37(19) . .
C22 C23 H23 120.8 . .
C11 C12 H12A 109.0 . .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C13 C12 C11 113.14(17) . .
C13 C12 H12A 109.0 . .
C13 C12 H12B 109.0 . .
C20 C21 H21 120.7 . .
C22 C21 C20 118.63(18) . .
C22 C21 H21 120.7 . .
N3 C10 C9 124.38(17) . .
N3 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
C25 C26 H26A 109.2 . .
C25 C26 H26B 109.2 . .
C25 C26 C27 111.89(17) . .
H26A C26 H26B 107.9 . .
C27 C26 H26A 109.2 . .
C27 C26 H26B 109.2 . .
C19 C18 H18 120.2 . .
C17 C18 C19 119.58(19) . .
C17 C18 H18 120.2 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C2 C3 C4 120.06(19) . .
C5 C4 H4 120.3 . .
C3 C4 C5 119.37(19) . .
C3 C4 H4 120.3 . .
C26 C27 H27A 108.8 . .
C26 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
C28 C27 C26 113.71(18) . .
C28 C27 H27A 108.8 . .
C28 C27 H27B 108.8 . .
C23 C22 H22 120.1 . .
C21 C22 C23 119.78(19) . .
C21 C22 H22 120.1 . .
C1 C2 C3 117.35(19) . .
C1 C2 H2 121.3 . .
C3 C2 H2 121.3 . .
C12 C13 H13A 109.2 . .
C12 C13 H13B 109.2 . .
C12 C13 C14 112.21(19) . .
H13A C13 H13B 107.9 . .
C14 C13 H13A 109.2 . .
C14 C13 H13B 109.2 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
H5A O5 H5B 103(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.120(2) .
Co1 O1 2.129(2) .
Co1 N3 2.127(2) .
Co1 N1 2.114(2) .
Co1 N6 2.105(2) .
Co1 N4 2.127(3) .
O2 H2A 0.82(3) .
O2 H2B 0.81(3) .
O1 H1A 0.80(3) .
O1 H1B 0.89(3) .
O4 H4A 0.83(3) .
O4 H4B 0.82(3) .
O3 H3A 0.81(3) .
O3 H3B 0.82(3) .
N5 C20 1.396(2) .
N5 C19 1.417(2) .
N5 C25 1.482(2) .
N3 C6 1.328(2) .
N3 C10 1.358(2) .
N1 C5 1.332(2) .
N1 C1 1.354(2) .
N6 C20 1.345(2) .
N6 C24 1.346(2) .
N2 C5 1.411(2) .
N2 C6 1.418(2) .
N2 C11 1.473(2) .
N4 C19 1.343(2) .
N4 C15 1.350(2) .
C5 C4 1.389(3) .
C6 C7 1.407(3) .
C20 C21 1.386(3) .
C19 C18 1.406(3) .
C16 H16 0.9500 .
C16 C17 1.382(3) .
C16 C15 1.386(3) .
C9 H9 0.9500 .
C9 C8 1.374(3) .
C9 C10 1.385(3) .
C7 H7 0.9500 .
C7 C8 1.380(3) .
C8 H8 0.9500 .
C1 H1 0.9500 .
C1 C2 1.365(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.521(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.505(3) .
C17 H17 0.9500 .
C17 C18 1.385(3) .
C24 H24 0.9500 .
C24 C23 1.360(3) .
C15 H15 0.9500 .
C23 H23 0.9500 .
C23 C22 1.391(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.506(3) .
C21 H21 0.9500 .
C21 C22 1.369(3) .
C10 H10 0.9500 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.535(3) .
C18 H18 0.9500 .
C3 H3 0.9500 .
C3 C4 1.382(3) .
C3 C2 1.372(3) .
C4 H4 0.9500 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.522(3) .
C22 H22 0.9500 .
C2 H2 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.521(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
O5 H5A 0.78(3) .
O5 H5B 0.92(4) .
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
Co1 N3 C6 N2 -4.3(2) . . . .
Co1 N3 C6 C7 176.94(12) . . . .
Co1 N3 C10 C9 -179.01(13) . . . .
Co1 N1 C5 N2 -1.5(2) . . . .
Co1 N1 C5 C4 178.15(13) . . . .
Co1 N1 C1 C2 -176.87(15) . . . .
Co1 N6 C20 N5 -1.1(2) . . . .
Co1 N6 C20 C21 178.66(13) . . . .
Co1 N6 C24 C23 -178.42(15) . . . .
Co1 N4 C19 N5 1.1(2) . . . .
Co1 N4 C19 C18 -178.35(13) . . . .
Co1 N4 C15 C16 177.33(14) . . . .
N5 C20 C21 C22 179.44(17) . . . .
N5 C19 C18 C17 -178.85(17) . . . .
N5 C25 C26 C27 172.69(17) . . . .
N3 C6 C7 C8 1.4(3) . . . .
N1 C5 C4 C3 -0.8(3) . . . .
N1 C1 C2 C3 -1.7(3) . . . .
N6 C20 C21 C22 -0.3(3) . . . .
N6 C24 C23 C22 -0.2(3) . . . .
N2 C5 C4 C3 178.79(17) . . . .
N2 C6 C7 C8 -177.26(16) . . . .
N2 C11 C12 C13 -169.91(18) . . . .
N4 C19 C18 C17 0.5(3) . . . .
C5 N1 C1 C2 1.9(3) . . . .
C5 N2 C6 N3 56.1(2) . . . .
C5 N2 C6 C7 -125.13(19) . . . .
C5 N2 C11 C12 -146.58(18) . . . .
C6 N3 C10 C9 -1.2(3) . . . .
C6 N2 C5 N1 -53.0(3) . . . .
C6 N2 C5 C4 127.4(2) . . . .
C6 N2 C11 C12 58.8(2) . . . .
C6 C7 C8 C9 -0.1(3) . . . .
C20 N5 C19 N4 54.1(2) . . . .
C20 N5 C19 C18 -126.5(2) . . . .
C20 N5 C25 C26 -145.48(18) . . . .
C20 N6 C24 C23 1.0(3) . . . .
C20 C21 C22 C23 1.2(3) . . . .
C19 N5 C20 N6 -54.3(2) . . . .
C19 N5 C20 C21 125.9(2) . . . .
C19 N5 C25 C26 59.9(2) . . . .
C19 N4 C15 C16 -2.5(3) . . . .
C16 C17 C18 C19 -1.6(3) . . . .
C8 C9 C10 N3 2.5(3) . . . .
C1 N1 C5 N2 179.80(16) . . . .
C1 N1 C5 C4 -0.6(3) . . . .
C11 N2 C5 N1 153.67(17) . . . .
C11 N2 C5 C4 -26.0(2) . . . .
C11 N2 C6 N3 -150.42(16) . . . .
C11 N2 C6 C7 28.3(2) . . . .
C11 C12 C13 C14 179.1(2) . . . .
C25 N5 C20 N6 151.54(17) . . . .
C25 N5 C20 C21 -28.2(2) . . . .
C25 N5 C19 N4 -152.16(16) . . . .
C25 N5 C19 C18 27.3(2) . . . .
C25 C26 C27 C28 -70.5(3) . . . .
C17 C16 C15 N4 1.4(3) . . . .
C24 N6 C20 N5 179.47(16) . . . .
C24 N6 C20 C21 -0.8(3) . . . .
C24 C23 C22 C21 -0.9(3) . . . .
C15 N4 C19 N5 -179.11(15) . . . .
C15 N4 C19 C18 1.5(3) . . . .
C15 C16 C17 C18 0.7(3) . . . .
C10 N3 C6 N2 177.94(15) . . . .
C10 N3 C6 C7 -0.8(2) . . . .
C10 C9 C8 C7 -1.7(3) . . . .
C4 C3 C2 C1 0.2(3) . . . .
C2 C3 C4 C5 1.0(3) . . . .
