#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:16:49 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/80/4348040.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_4348040
loop_
_publ_author_name
'Axelson, Jordan C.'
'Gonzalez, Miguel I.'
'Meihaus, Katie R.'
'Chang, Christopher J.'
'Long, Jeffrey R.'
_publ_section_title
;
 Synthesis and Characterization of a Tetrapodal NO4(4-) Ligand and Its
 Transition Metal Complexes.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7527
_journal_page_last               7534
_journal_paper_doi               10.1021/acs.inorgchem.6b00908
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '0.5(C27 H34 Co2 K4 N2 O24), 1.52(H2 O)'
_chemical_formula_sum            'C13.5 H20.04 Co K2 N O13.52'
_chemical_formula_weight         549.79
_chemical_name_systematic        'K2[(C13H9NO8)Co(0.5(OCH3))] 4(H2O)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.296(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.901(5)
_cell_length_b                   7.4450(17)
_cell_length_c                   13.408(3)
_cell_measurement_reflns_used    5877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.566
_cell_measurement_theta_min      3.187
_cell_volume                     1976.6(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker AXS APEX II CCD'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker AXS APEX II CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24859
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.647
_diffrn_reflns_theta_min         3.187
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1377 before and 0.0638 after correction.
 The Ratio of minimum to maximum transmission is 0.73.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 24859 reflections, Rint = 0.0587
 (10005 with I > 3sig(I), Rint = 0.0480)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1107
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0522P)²+15.1626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2872
_reflns_number_total             3260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JA006S.cif
_cod_data_source_block           twin4
_cod_original_cell_volume        1976.7(8)
_cod_original_formula_sum        'C13.50 H20.04 Co K2 N O13.52'
_cod_database_code               4348040
_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   0.723
_shelx_estimated_absorpt_t_min   0.478
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.965(5) 0.035(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H,H) groups
3. Restrained distances
 O6-H6B = O6-H6A
 0.84 with sigma of 0.02
 O7-H7
 0.84 with sigma of 0.02
4. Others
 Fixed Sof: H11A(0.5) H11B(0.5) H11C(0.5) H3B(0.5) H3C(0.5) C12(0.25)
 H12B(0.125) H12D(0.125) H12C(0.125) H12A(0.125) H12E(0.125) H12F(0.125)
 O9B(0.24) O9A(0.52)
5.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7A), C6(H6)
5.c Disordered Me refined with riding coordinates:
 C12(H12B,H12D,H12C,H12A,H12E,H12F)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
Co1 Co 0.41456(3) 0.5000 0.70683(5) 0.01630(17) Uani 1 2 d S T P . .
K1 K 0.52583(6) 1.0000 0.65406(9) 0.0238(2) Uani 1 2 d S T P . .
K2 K 0.59550(6) 1.0000 0.98881(10) 0.0295(3) Uani 1 2 d S T P . .
O2 O 0.38924(11) 0.3184(3) 0.7829(2) 0.0191(5) Uani 1 1 d . . . . .
O1 O 0.43871(12) 0.6821(4) 0.6313(2) 0.0242(5) Uani 1 1 d . . . . .
O4 O 0.31767(14) 0.2224(4) 0.8479(2) 0.0258(5) Uani 1 1 d . . . . .
N1 N 0.32362(18) 0.5000 0.5925(3) 0.0127(6) Uani 1 2 d S T P . .
O3 O 0.42765(13) 0.7896(4) 0.4707(2) 0.0287(6) Uani 1 1 d . . . . .
O5 O 0.50424(19) 0.5000 0.8191(3) 0.0271(8) Uani 1 2 d S T P . .
O6 O 0.59425(15) 0.7636(4) 0.8339(3) 0.0330(6) Uani 1 1 d D . . . .
O7 O 0.4659(2) 1.0000 0.8446(5) 0.0484(15) Uani 1 2 d DS T P . .
C9 C 0.2717(2) 0.5000 0.6209(4) 0.0138(7) Uani 1 2 d S T P . .
C8 C 0.2058(2) 0.5000 0.5403(4) 0.0190(9) Uani 1 2 d S T P . .
H8 H 0.1690 0.5000 0.5600 0.023 Uiso 1 2 calc RS T P . .
C10 C 0.2899(2) 0.5000 0.7445(4) 0.0165(8) Uani 1 2 d S T P . .
C2 C 0.33503(16) 0.3333(4) 0.7969(3) 0.0171(6) Uani 1 1 d . . . . .
C5 C 0.3135(2) 0.5000 0.4862(4) 0.0154(8) Uani 1 2 d S T P . .
C7 C 0.1947(2) 0.5000 0.4307(4) 0.0203(9) Uani 1 2 d S T P . .
H7A H 0.1497 0.5000 0.3746 0.024 Uiso 1 2 calc RS T P . .
C6 C 0.2485(2) 0.5000 0.4017(4) 0.0192(9) Uani 1 2 d S T P . .
H6 H 0.2411 0.5000 0.3265 0.023 Uiso 1 2 calc RS T P . .
C1 C 0.41833(16) 0.6717(5) 0.5260(3) 0.0227(7) Uani 1 1 d . . . . .
C4 C 0.3778(2) 0.5000 0.4677(4) 0.0203(9) Uani 1 2 d S T P . .
C11 C 0.2276(3) 0.5000 0.7681(4) 0.0237(10) Uani 1 2 d S T P . .
H11A H 0.2416 0.4906 0.8478 0.036 Uiso 0.5 1 calc GR . . A -1
H11B H 0.1987 0.3975 0.7310 0.036 Uiso 0.5 1 calc GR . . A -1
H11C H 0.2023 0.6118 0.7407 0.036 Uiso 0.5 1 calc GR . . A -1
C3 C 0.3637(3) 0.5000 0.3464(5) 0.0286(11) Uani 1 2 d S T P . .
H3A H 0.4065 0.5000 0.3397 0.043 Uiso 0.5 1 calc RS T P B -1
H3B H 0.3377 0.3925 0.3107 0.043 Uiso 0.5 1 calc R . . B -1
H3C H 0.3377 0.6075 0.3107 0.043 Uiso 0.5 1 calc R . . B -1
C12 C 0.5141(8) 0.5000 0.9330(12) 0.047(3) Uani 0.5 2 d S T P . .
H12B H 0.5626 0.5000 0.9816 0.071 Uiso 0.25 2 calc RS T P . .
H12D H 0.4932 0.6075 0.9472 0.071 Uiso 0.125 1 calc R . . . .
H12C H 0.4932 0.3925 0.9472 0.071 Uiso 0.125 1 calc R . . . .
H12A H 0.4701 0.5000 0.9357 0.071 Uiso 0.25 2 calc RS T P . .
H12E H 0.5395 0.3925 0.9701 0.071 Uiso 0.125 1 calc R . . . .
H12F H 0.5395 0.6075 0.9701 0.071 Uiso 0.125 1 calc R . . . .
O9B O 0.7264(5) 0.5000 0.9183(7) 0.044(3) Uani 0.48 2 d S T P C 2
O9A O 0.7319(3) 0.6815(10) 0.9471(5) 0.0386(14) Uani 0.52 1 d . . . D 1
H6A H 0.564(3) 0.683(7) 0.816(5) 0.058 Uiso 1 1 d DR . . . .
H6B H 0.6329(17) 0.719(9) 0.858(5) 0.058 Uiso 1 1 d DR . . . .
H7 H 0.446(3) 0.906(5) 0.815(5) 0.058 Uiso 1 1 d DR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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'
Co Co 0.3550 1.1300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2370 0.3140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0140 0.0070 '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 O2 89.92(15) . 6_565
O2 Co1 N1 89.30(11) 6_565 .
O2 Co1 N1 89.30(11) . .
O1 Co1 O2 89.46(11) 6_565 .
O1 Co1 O2 179.24(11) . .
O1 Co1 O2 89.46(11) . 6_565
O1 Co1 O2 179.23(11) 6_565 6_565
O1 Co1 O1 91.16(17) . 6_565
O1 Co1 N1 90.25(11) 6_565 .
O1 Co1 N1 90.25(11) . .
O5 Co1 O2 90.84(11) . 6_565
O5 Co1 O2 90.84(11) . .
O5 Co1 O1 89.62(12) . 6_565
O5 Co1 O1 89.62(12) . .
O5 Co1 N1 179.81(17) . .
K1 K1 O1 0(10) 6_575 6_575
K1 K1 O1 0(10) 6_575 .
K1 K1 O3 0(10) 6_575 .
K1 K1 O3 0(10) 6_575 6_575
K1 K1 O3 0(10) 6_575 2_656
K1 K1 O3 0(10) 6_575 5_676
K1 K1 O6 0(10) 6_575 6_575
K1 K1 O6 0(10) 6_575 .
K1 K1 O7 0(10) 6_575 .
K1 K1 H6A 0(10) 6_575 .
O1 K1 O1 105.54(11) 6_575 .
O1 K1 O7 68.48(7) 6_575 .
O1 K1 O7 68.48(7) . .
O1 K1 H6A 130.9(12) 6_575 .
O1 K1 H6A 55.4(6) . .
O3 K1 O1 43.95(7) . .
O3 K1 O1 82.75(8) 2_656 .
O3 K1 O1 43.95(7) 6_575 6_575
O3 K1 O1 97.50(8) 6_575 .
O3 K1 O1 140.34(9) 2_656 6_575
O3 K1 O1 97.50(8) . 6_575
O3 K1 O1 140.35(9) 5_676 .
O3 K1 O1 82.75(8) 5_676 6_575
O3 K1 O3 97.03(8) 2_656 6_575
O3 K1 O3 68.49(13) 2_656 5_676
O3 K1 O3 64.56(12) . 6_575
O3 K1 O3 61.40(10) 5_676 6_575
O3 K1 O3 61.40(10) 2_656 .
O3 K1 O3 97.03(8) 5_676 .
O3 K1 O6 88.03(9) 2_656 .
O3 K1 O6 88.03(9) 5_676 6_575
O3 K1 O6 131.54(9) 2_656 6_575
O3 K1 O6 131.54(9) 5_676 .
O3 K1 O7 145.66(7) 2_656 .
O3 K1 O7 104.73(9) . .
O3 K1 O7 145.66(7) 5_676 .
O3 K1 O7 104.73(9) 6_575 .
O3 K1 H6A 152.2(7) 6_575 .
O3 K1 H6A 93.7(7) . .
O3 K1 H6A 142.9(10) 5_676 .
O3 K1 H6A 86.2(12) 2_656 .
O6 K1 O1 131.55(9) . 6_575
O6 K1 O1 131.55(9) 6_575 .
O6 K1 O1 71.12(8) . .
O6 K1 O1 71.12(8) 6_575 6_575
O6 K1 O3 108.19(9) . .
O6 K1 O3 166.96(9) 6_575 .
O6 K1 O3 166.95(9) . 6_575
O6 K1 O3 108.20(9) 6_575 6_575
O6 K1 O6 76.59(13) . 6_575
O6 K1 O7 65.63(9) . .
O6 K1 O7 65.63(9) 6_575 .
O6 K1 H6A 89.3(8) 6_575 .
O6 K1 H6A 15.7(6) . .
O7 K1 H6A 62.4(12) . .
O4 K2 O4 73.87(12) 2_667 5_667
O4 K2 O7 77.82(9) 5_667 5_677
O4 K2 O7 77.82(9) 2_667 5_677
O4 K2 H6B 77.3(9) 5_667 .
O4 K2 H6B 127.2(9) 2_667 .
O6 K2 O4 89.79(10) 6_575 2_667
O6 K2 O4 89.79(10) . 5_667
O6 K2 O4 140.88(10) 6_575 5_667
O6 K2 O4 140.88(10) . 2_667
O6 K2 O6 80.86(15) . 6_575
O6 K2 O7 134.02(8) . 5_677
O6 K2 O7 134.02(8) 6_575 5_677
O6 K2 H6B 15.2(7) . .
O6 K2 H6B 85.7(12) 6_575 .
O7 K2 O4 137.37(10) . 5_667
O7 K2 O4 137.37(9) . 2_667
O7 K2 O6 77.61(13) . 6_575
O7 K2 O6 77.61(13) . .
O7 K2 O7 82.3(2) . 5_677
O7 K2 H6B 136.6(13) 5_677 .
O7 K2 H6B 92.7(8) . .
C2 O2 Co1 120.9(2) . .
Co1 O1 K1 145.77(13) . .
Co1 O1 K1 145.77(13) . 6_575
K1 O1 K1 0.00(5) 6_575 .
C1 O1 Co1 119.8(2) . .
C1 O1 K1 93.8(2) . 6_575
C1 O1 K1 93.8(2) . .
C2 O4 K2 124.9(2) . 5_667
C9 N1 Co1 119.1(3) . .
C9 N1 C5 121.6(4) . .
C5 N1 Co1 119.3(3) . .
K1 O3 K1 82.97(8) 2_656 .
K1 O3 K1 0.00(3) 2_656 5_676
K1 O3 K1 82.97(8) 5_676 6_575
K1 O3 K1 82.97(8) 5_676 .
K1 O3 K1 0.00(4) 6_575 .
K1 O3 K1 82.97(8) 2_656 6_575
C1 O3 K1 165.6(2) . 2_656
C1 O3 K1 97.4(2) . 6_575
C1 O3 K1 165.6(2) . 5_676
C1 O3 K1 97.4(2) . .
C12 O5 Co1 118.3(7) . .
K1 O6 K1 0.00(5) 6_575 .
K1 O6 H6A 98(4) . .
K1 O6 H6A 98(4) 6_575 .
K1 O6 H6B 131(5) 6_575 .
K1 O6 H6B 131(5) . .
K2 O6 K1 94.41(11) . 6_575
K2 O6 K1 94.41(11) . .
K2 O6 H6A 115(4) . .
K2 O6 H6B 106(5) . .
H6A O6 H6B 111(7) . .
K1 O7 K1 0.000(15) . 6_575
K1 O7 H7 86(4) 6_575 .
K1 O7 H7 86(4) . .
K2 O7 K1 84.83(16) . .
K2 O7 K1 177.46(16) 2_657 .
K2 O7 K1 84.83(16) . 6_575
K2 O7 K1 177.46(16) 2_657 6_575
K2 O7 K1 177.46(16) 5_677 6_575
K2 O7 K1 177.46(16) 5_677 .
K2 O7 K2 97.7(2) . 5_677
K2 O7 K2 97.7(2) . 2_657
K2 O7 K2 0.00(3) 2_657 5_677
K2 O7 H7 122(4) . .
K2 O7 H7 93(4) 2_657 .
K2 O7 H7 93(4) 5_677 .
N1 C9 C8 120.3(4) . .
N1 C9 C10 116.5(4) . .
C8 C9 C10 123.2(4) . .
C9 C8 H8 120.6 . .
C7 C8 C9 118.7(4) . .
C7 C8 H8 120.6 . .
C9 C10 C2 108.1(2) . .
C9 C10 C2 108.1(2) . 6_565
C2 C10 C2 105.9(4) . 6_565
C11 C10 C9 112.5(4) . .
C11 C10 C2 111.0(3) . .
C11 C10 C2 111.0(3) . 6_565
O2 C2 C10 116.9(3) . .
O4 C2 O2 123.2(3) . .
O4 C2 C10 119.9(3) . .
N1 C5 C6 120.7(4) . .
N1 C5 C4 115.2(4) . .
C6 C5 C4 124.1(4) . .
C8 C7 H7A 119.6 . .
C8 C7 C6 120.8(4) . .
C6 C7 H7A 119.6 . .
C5 C6 H6 121.1 . .
C7 C6 C5 117.9(4) . .
C7 C6 H6 121.1 . .
O1 C1 K1 63.38(18) . 6_575
O1 C1 C4 117.0(3) . .
O3 C1 K1 61.2(2) . 6_575
O3 C1 O1 123.6(4) . .
O3 C1 C4 119.4(4) . .
C4 C1 K1 171.0(2) . 6_575
C5 C4 C1 106.5(3) . 6_565
C5 C4 C1 106.5(3) . .
C1 C4 C1 109.8(4) 6_565 .
C3 C4 C5 113.2(4) . .
C3 C4 C1 110.3(3) . .
C3 C4 C1 110.3(3) . 6_565
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
C4 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O5 C12 H12B 109.5 . .
O5 C12 H12D 109.5 . .
O5 C12 H12C 109.5 . .
O5 C12 H12A 109.5 . .
O5 C12 H12E 109.5 . .
O5 C12 H12F 109.5 . .
H12B C12 H12D 109.5 . .
H12B C12 H12C 109.5 . .
H12B C12 H12A 141.1 . .
H12B C12 H12E 56.3 . .
H12B C12 H12F 56.3 . .
H12D C12 H12C 109.5 . .
H12D C12 H12A 56.3 . .
H12D C12 H12E 141.1 . .
H12D C12 H12F 56.3 . .
H12C C12 H12A 56.3 . .
H12C C12 H12E 56.3 . .
H12C C12 H12F 141.1 . .
H12A C12 H12E 109.5 . .
H12A C12 H12F 109.5 . .
H12E C12 H12F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.913(2) 6_565
Co1 O2 1.913(3) .
Co1 O1 1.898(3) .
Co1 O1 1.898(3) 6_565
Co1 N1 1.926(4) .
Co1 O5 1.897(4) .
K1 K1 0.000(3) 6_575
K1 O1 2.973(3) 6_575
K1 O1 2.973(3) .
K1 O3 2.784(3) 2_656
K1 O3 2.933(3) 6_575
K1 O3 2.933(3) .
K1 O3 2.784(3) 5_676
K1 O6 2.841(4) .
K1 O6 2.841(4) 6_575
K1 O7 3.334(7) .
K1 H6A 3.07(6) .
K2 O4 2.756(3) 5_667
K2 O4 2.756(3) 2_667
K2 O6 2.714(3) .
K2 O6 2.714(3) 6_575
K2 O7 3.060(7) 5_677
K2 O7 2.666(5) .
K2 H6B 3.06(6) .
O2 C2 1.284(4) .
O1 K1 2.973(3) 6_575
O1 C1 1.287(5) .
O4 K2 2.756(3) 5_667
O4 C2 1.231(4) .
N1 C9 1.345(5) .
N1 C5 1.345(6) .
O3 K1 2.933(3) 6_575
O3 K1 2.784(3) 2_656
O3 K1 2.784(3) 5_676
O3 C1 1.221(4) .
O5 C12 1.448(16) .
O6 K1 2.841(4) 6_575
O6 H6A 0.84(2) .
O6 H6B 0.84(2) .
O7 K1 3.334(7) 6_575
O7 K2 3.060(7) 5_677
O7 K2 3.060(7) 2_657
O7 H7 0.84(2) .
C9 C8 1.384(6) .
C9 C10 1.531(6) .
C8 H8 0.9500 .
C8 C7 1.383(7) .
C10 C2 1.555(4) 6_565
C10 C2 1.555(4) .
C10 C11 1.527(6) .
C5 C6 1.391(6) .
C5 C4 1.529(6) .
C7 H7A 0.9500 .
C7 C6 1.390(7) .
C6 H6 0.9500 .
C1 K1 3.318(4) 6_575
C1 C4 1.563(5) .
C4 C1 1.562(5) 6_565
C4 C3 1.520(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C12 H12B 0.9800 .
C12 H12D 0.9800 .
C12 H12C 0.9800 .
C12 H12A 0.9800 .
C12 H12E 0.9800 .
C12 H12F 0.9800 .
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_4
Co1 O2 C2 O4 -178.0(3) . .
Co1 O2 C2 C10 2.8(4) . .
Co1 O1 C1 K1 -173.5(2) . 6_575
Co1 O1 C1 O3 174.5(3) . .
Co1 O1 C1 C4 -3.6(4) . .
Co1 N1 C9 C8 180.000(1) . .
Co1 N1 C9 C10 0.000(1) . .
Co1 N1 C5 C6 180.000(1) . .
Co1 N1 C5 C4 0.000(1) . .
K1 O1 C1 K1 0.000(0) . 6_575
K1 O1 C1 O3 -12.0(4) . .
K1 O1 C1 O3 -12.0(4) 6_575 .
K1 O1 C1 C4 169.9(3) 6_575 .
K1 O1 C1 C4 169.9(3) . .
K1 O3 C1 K1 90.4(10) 2_656 6_575
K1 O3 C1 K1 0.000(0) . 6_575
K1 O3 C1 K1 90.4(10) 5_676 6_575
K1 O3 C1 O1 12.2(4) . .
K1 O3 C1 O1 12.2(4) 6_575 .
K1 O3 C1 O1 102.6(11) 5_676 .
K1 O3 C1 O1 102.6(11) 2_656 .
K1 O3 C1 C4 -79.3(11) 2_656 .
K1 O3 C1 C4 -169.7(3) . .
K1 O3 C1 C4 -79.3(11) 5_676 .
K1 O3 C1 C4 -169.7(3) 6_575 .
K2 O4 C2 O2 26.1(5) 5_667 .
K2 O4 C2 C10 -154.7(2) 5_667 .
O2 Co1 O1 K1 59.0(2) 6_565 .
O2 Co1 O1 K1 59.0(2) 6_565 6_575
O2 Co1 O1 C1 -132.6(3) 6_565 .
O2 Co1 O5 C12 -44.97(7) . .
O2 Co1 O5 C12 44.97(7) 6_565 .
O1 Co1 O1 K1 -121.49(19) 6_565 .
O1 Co1 O1 K1 -121.49(19) 6_565 6_575
O1 Co1 O1 C1 46.9(3) 6_565 .
O1 Co1 O5 C12 134.42(9) . .
O1 Co1 O5 C12 -134.42(9) 6_565 .
O1 C1 C4 C5 62.5(4) . .
O1 C1 C4 C1 -52.5(5) . 6_565
O1 C1 C4 C3 -174.3(3) . .
N1 Co1 O1 K1 148.3(2) . 6_575
N1 Co1 O1 K1 148.3(2) . .
N1 Co1 O1 C1 -43.3(3) . .
N1 C9 C8 C7 0.000(2) . .
N1 C9 C10 C2 57.1(2) . 6_565
N1 C9 C10 C2 -57.1(2) . .
N1 C9 C10 C11 180.000(1) . .
N1 C5 C6 C7 0.000(1) . .
N1 C5 C4 C1 -58.6(3) . .
N1 C5 C4 C1 58.6(3) . 6_565
N1 C5 C4 C3 180.000(1) . .
O3 C1 C4 C5 -115.8(4) . .
O3 C1 C4 C1 129.3(3) . 6_565
O3 C1 C4 C3 7.4(5) . .
O5 Co1 O1 K1 -31.9(2) . 6_575
O5 Co1 O1 K1 -31.9(2) . .
O5 Co1 O1 C1 136.5(3) . .
C9 N1 C5 C6 0.000(1) . .
C9 N1 C5 C4 180.000(1) . .
C9 C8 C7 C6 0.000(1) . .
C9 C10 C2 O2 56.3(4) . .
C9 C10 C2 O4 -122.9(4) . .
C8 C9 C10 C2 122.9(2) . .
C8 C9 C10 C2 -122.9(2) . 6_565
C8 C9 C10 C11 0.000(2) . .
C8 C7 C6 C5 0.000(1) . .
C10 C9 C8 C7 180.000(1) . .
C2 C10 C2 O2 -59.3(5) 6_565 .
C2 C10 C2 O4 121.5(3) 6_565 .
C5 N1 C9 C8 0.000(2) . .
C5 N1 C9 C10 180.000(1) . .
C6 C5 C4 C1 -121.4(3) . 6_565
C6 C5 C4 C1 121.4(3) . .
C6 C5 C4 C3 0.000(1) . .
C4 C5 C6 C7 180.000(1) . .
C11 C10 C2 O2 -179.9(3) . .
C11 C10 C2 O4 0.9(5) . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.965(5)
2 0.035(5)
