#------------------------------------------------------------------------------
#$Date: 2019-07-10 07:35:33 +0300 (Wed, 10 Jul 2019) $
#$Revision: 216920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021726.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_2021726
loop_
_publ_author_name
'Su, Feng'
'Zhou, Cheng-Yong'
'Wu, Lin-Tao'
'Wu, Xi'
'Su, Jing'
'Han, Chun'
'Wang, Zhi-Jun'
_publ_section_title
;
Two Co^II^ coordination polymers of biphenyl-2,2',5,5'-tetracarboxylic
acid with flexible N-donor ligands: syntheses, structures and magnetic
properties
;
_journal_coeditor_code YF3180
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619009136
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac
'[Co2 (C16 H6 O8) (C14 H14 N4)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety 'C44 H38 Co2 N8 O10, 4H2 O'
_chemical_formula_sum 'C44 H46 Co2 N2 O14'
_chemical_formula_weight 1028.18
_chemical_name_systematic
'Poly[[aqua(\m~4~-biphenyl-2,2',5,5'-tetracarboxylato){1,4-bis[(1H-imidazol-1-yl)methyl]benzene}dicobalt(II)] dihydrate]'
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 120.91(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 21.263(4)
_cell_length_b 12.366(2)
_cell_length_c 19.608(4)
_cell_measurement_reflns_used 6902
_cell_measurement_temperature 200(2)
_cell_measurement_theta_max 22.34
_cell_measurement_theta_min 3.29
_cell_volume 4423(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008),
DIAMOND (Brandenburg, 2005) and
PLATON (Spek, 2009)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0390
_diffrn_reflns_av_unetI/netI 0.0416
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_h_min -26
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 8382
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.496
_diffrn_reflns_theta_min 2.610
_diffrn_source 'sealed tube'
_exptl_absorpt_coefficient_mu 0.823
_exptl_absorpt_correction_T_max 0.781
_exptl_absorpt_correction_T_min 0.751
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour pink
_exptl_crystal_density_diffrn 1.491
_exptl_crystal_description block
_exptl_crystal_F_000 2048
_exptl_crystal_size_max 0.360
_exptl_crystal_size_mid 0.350
_exptl_crystal_size_min 0.300
_refine_diff_density_max 0.780
_refine_diff_density_min -0.802
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.033
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 298
_refine_ls_number_reflns 4563
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.033
_refine_ls_R_factor_all 0.0456
_refine_ls_R_factor_gt 0.0420
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+9.6701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1161
_refine_ls_wR_factor_ref 0.1187
_reflns_number_gt 4104
_reflns_number_total 4563
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yf3180sup1.cif
_cod_data_source_block sf180611a_sq
_cod_original_cell_volume 4423.5(19)
_cod_database_code 2021726
_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_min 0.756
_shelx_estimated_absorpt_t_max 0.790
_shelx_hkl_file
;
0 0 3 -0.03 0.10
0 0 4 337.89 7.68
0 0 5 0.05 0.17
0 0 6 8.98 0.57
0 0 7 0.01 0.15
0 0 8 200.40 5.63
0 0 9 0.02 0.17
0 0 10 2.66 0.29
0 0 11 -0.01 0.23
0 0 12 34.40 1.21
0 0 13 0.11 0.24
0 0 14 0.52 0.26
0 0 15 0.12 0.23
0 0 16 7.76 0.54
0 0 17 0.35 0.28
0 0 18 2.68 0.41
0 0 19 -0.03 0.49
0 0 20 0.22 0.39
0 0 21 0.13 0.45
0 0 22 -0.04 0.42
0 0 23 -0.20 0.51
0 0 24 0.57 0.88
-2 0 -23 -0.18 0.85
-2 0 -21 -0.04 0.50
-2 0 -20 11.75 0.71
-2 0 -19 0.42 0.42
-2 0 -18 125.46 2.84
-2 0 -17 -0.18 0.35
-2 0 -16 115.59 3.03
-2 0 -15 -0.03 0.33
-2 0 -14 82.18 2.70
-2 0 -13 0.04 0.26
-2 0 -12 275.31 7.23
-2 0 -11 -0.11 0.16
-2 0 -10 408.96 10.32
-2 0 -9 -0.14 0.17
-2 0 -8 504.05 13.82
-2 0 -7 -0.12 0.24
-2 0 -6 108.62 2.78
-2 0 -5 0.03 0.17
-2 0 -4 91.55 3.21
-2 0 -3 0.04 0.18
-2 0 -2 5.93 0.34
-2 0 -1 0.16 0.11
-2 0 3 0.27 0.10
-2 0 4 110.86 2.35
-2 0 5 0.12 0.13
-2 0 6 31.94 1.10
-2 0 7 0.07 0.14
-2 0 8 5.08 0.37
-2 0 9 0.06 0.14
-2 0 10 58.45 2.40
-2 0 11 -0.11 0.17
-2 0 12 20.66 0.81
-2 0 13 0.07 0.18
-2 0 14 27.78 1.09
-2 0 15 -0.05 0.14
-2 0 16 2.92 0.32
-2 0 17 -0.10 0.30
-2 0 18 341.75 9.55
-2 0 19 -0.14 0.35
-2 0 20 26.92 1.13
-2 0 21 0.04 0.44
-2 0 22 26.35 1.11
-2 0 23 -0.30 0.49
-2 0 24 9.93 2.02
-4 0 -22 17.44 1.53
-4 0 -21 0.29 0.43
-4 0 -20 8.61 0.82
-4 0 -19 0.07 0.38
-4 0 -18 21.73 1.00
-4 0 -17 0.19 0.35
-4 0 -16 19.03 1.02
-4 0 -15 0.12 0.29
-4 0 -14 2.96 0.47
-4 0 -13 0.10 0.28
-4 0 -12 165.14 4.59
-4 0 -11 0.24 0.24
-4 0 -10 11.24 0.77
-4 0 -9 0.02 0.23
-4 0 -8 133.49 3.78
-4 0 -7 0.28 0.18
-4 0 -6 19.53 0.87
-4 0 -5 -0.02 0.14
-4 0 -4 91.55 2.62
-4 0 -3 -0.16 0.20
-4 0 -2 342.54 6.77
-4 0 -1 0.18 0.16
-4 0 0 254.37 4.90
-4 0 1 0.05 0.12
-4 0 2 374.22 6.41
-4 0 3 -0.15 0.10
-4 0 4 4.08 0.27
-4 0 5 0.14 0.08
-4 0 6 333.18 8.76
-4 0 7 -0.03 0.12
-4 0 8 450.79 8.17
-4 0 9 -0.07 0.11
-4 0 10 144.35 3.04
-4 0 11 0.01 0.13
-4 0 12 244.03 7.89
-4 0 13 -0.03 0.17
-4 0 14 58.35 1.98
-4 0 15 0.20 0.18
-4 0 16 29.87 1.38
-4 0 17 0.05 0.22
-4 0 18 361.31 6.82
-4 0 19 -0.43 0.33
-4 0 20 93.02 2.33
-4 0 21 0.01 0.41
-4 0 22 35.71 1.36
-4 0 23 -0.30 0.79
-4 0 24 7.55 1.22
-6 0 -21 -0.31 0.60
-6 0 -20 8.24 0.67
-6 0 -19 0.04 0.37
-6 0 -18 8.59 0.69
-6 0 -17 -0.25 0.54
-6 0 -16 3.73 0.44
-6 0 -15 0.08 0.45
-6 0 -14 0.62 0.30
-6 0 -13 -0.13 0.20
-6 0 -12 11.49 0.80
-6 0 -11 0.33 0.28
-6 0 -10 3.25 0.46
-6 0 -9 0.17 0.27
-6 0 -8 3.24 0.39
-6 0 -7 0.22 0.20
-6 0 -6 21.42 1.08
-6 0 -5 -0.12 0.22
-6 0 -4 42.60 1.53
-6 0 -3 0.02 0.22
-6 0 -2 546.16 11.58
-6 0 -1 -0.12 0.18
-6 0 0 1490.08 35.84
-6 0 1 -0.19 0.24
-6 0 3 -0.04 0.13
-6 0 4 645.05 13.95
-6 0 5 0.10 0.14
-6 0 6 225.60 4.56
-6 0 7 0.06 0.10
-6 0 8 419.60 9.33
-6 0 9 0.02 0.10
-6 0 10 623.44 10.98
-6 0 11 0.00 0.11
-6 0 12 30.60 1.30
-6 0 13 0.00 0.13
-6 0 14 337.09 9.08
-6 0 15 0.11 0.17
-6 0 16 104.88 2.44
-6 0 17 0.05 0.23
-6 0 18 9.33 0.56
-6 0 19 0.08 0.26
-6 0 20 27.48 0.90
-6 0 21 -0.15 0.34
-6 0 22 1.40 0.81
-6 0 23 -0.15 0.37
-6 0 24 3.98 0.72
-8 0 -19 -0.60 0.74
-8 0 -18 5.48 0.65
-8 0 -17 0.09 0.41
-8 0 -16 40.70 1.32
-8 0 -15 0.17 0.43
-8 0 -14 2.33 0.55
-8 0 -13 0.44 0.37
-8 0 -12 61.44 2.22
-8 0 -11 -0.18 0.42
-8 0 -10 169.10 4.67
-8 0 -9 0.05 0.30
-8 0 -8 69.80 2.34
-8 0 -7 -0.02 0.17
-8 0 -6 51.98 1.63
-8 0 -5 -0.01 0.20
-8 0 -4 273.66 6.45
-8 0 -3 0.44 0.24
-8 0 -2 241.90 6.72
-8 0 -1 2.02 0.47
-8 0 0 1552.69 29.15
-8 0 1 0.42 0.33
-8 0 2 126.49 3.12
-8 0 3 0.02 0.18
-8 0 4 374.05 10.51
-8 0 5 -0.10 0.20
-8 0 6 69.97 1.97
-8 0 7 0.00 0.14
-8 0 8 3.68 0.30
-8 0 9 -0.11 0.13
-8 0 10 3.26 0.21
-8 0 11 0.02 0.13
-8 0 12 48.93 1.57
-8 0 13 0.07 0.12
-8 0 14 1.95 0.21
-8 0 15 -0.05 0.15
-8 0 16 6.25 0.36
-8 0 17 -0.16 0.16
-8 0 18 127.19 3.09
-8 0 19 -0.06 0.30
-8 0 20 113.93 3.69
-8 0 21 0.19 0.23
-8 0 22 0.75 0.36
-8 0 23 -0.02 0.40
-10 0 -18 7.28 0.68
-10 0 -17 0.13 0.42
-10 0 -16 12.75 0.80
-10 0 -15 0.24 0.46
-10 0 -14 14.29 0.96
-10 0 -13 0.10 0.36
-10 0 -12 102.61 2.39
-10 0 -11 0.24 0.36
-10 0 -10 162.41 4.65
-10 0 -9 0.03 0.34
-10 0 -8 83.93 2.67
-10 0 -7 0.17 0.28
-10 0 -6 38.06 1.46
-10 0 -5 0.09 0.22
-10 0 -4 1.27 0.26
-10 0 -3 0.17 0.22
-10 0 -2 9.22 0.60
-10 0 -1 0.00 0.19
-10 0 0 2.84 0.32
-10 0 1 0.00 0.17
-10 0 2 171.58 3.86
-10 0 3 0.17 0.19
-10 0 4 10.04 0.66
-10 0 5 0.19 0.20
-10 0 6 255.09 5.69
-10 0 7 0.07 0.14
-10 0 8 11.27 0.58
-10 0 9 -0.12 0.09
-10 0 10 94.72 2.92
-10 0 11 0.04 0.11
-10 0 12 1.91 0.26
-10 0 13 -0.03 0.13
-10 0 14 0.77 0.14
-10 0 15 0.02 0.16
-10 0 16 313.59 8.27
-10 0 17 0.10 0.14
-10 0 18 261.62 5.11
-10 0 19 0.33 0.25
-12 0 -16 14.34 1.45
-12 0 -15 0.11 0.71
-12 0 -14 0.88 0.45
-12 0 -13 -0.14 0.34
-12 0 -12 3.82 0.57
-12 0 -11 0.36 0.39
-12 0 -10 0.87 0.41
-12 0 -9 0.10 0.31
-12 0 -8 0.01 0.27
-12 0 -7 0.09 0.28
-12 0 -6 19.96 1.07
-12 0 -5 -0.01 0.29
-12 0 -4 10.81 0.55
-12 0 -3 0.08 0.26
-12 0 -2 25.70 1.18
-12 0 -1 0.34 0.28
-12 0 0 79.40 2.54
-12 0 1 -0.28 0.27
-12 0 2 61.27 2.12
-12 0 3 -0.06 0.26
-12 0 4 67.85 2.66
-12 0 5 0.01 0.30
-12 0 6 628.48 12.60
-12 0 7 -0.06 0.22
-12 0 8 650.20 13.06
-12 0 9 0.06 0.21
-12 0 10 447.85 10.38
-12 0 11 -0.06 0.18
-12 0 12 167.44 3.66
-12 0 13 0.12 0.18
-12 0 14 4.95 0.31
-12 0 15 -0.04 0.14
-12 0 16 293.36 5.87
-12 0 17 -0.20 0.14
-14 0 -15 -0.55 0.89
-14 0 -14 4.12 1.02
-14 0 -13 -0.20 0.26
-14 0 -12 3.87 0.67
-14 0 -11 0.12 0.40
-14 0 -10 33.12 1.23
-14 0 -9 0.12 0.32
-14 0 -8 38.79 1.44
-14 0 -7 0.17 0.30
-14 0 -6 232.09 5.79
-14 0 -5 0.07 0.34
-14 0 -4 1.01 0.30
-14 0 -3 0.01 0.31
-14 0 -2 345.36 7.13
-14 0 -1 0.00 0.24
-14 0 0 143.73 4.04
-14 0 1 -0.17 0.21
-14 0 2 89.66 2.80
-14 0 3 0.28 0.22
-14 0 4 200.61 5.41
-14 0 5 -0.08 0.28
-14 0 6 85.05 3.18
-14 0 7 -0.09 0.15
-14 0 8 333.33 9.58
-14 0 9 0.13 0.23
-14 0 10 323.63 6.90
-14 0 11 0.27 0.24
-14 0 12 0.92 0.24
-14 0 13 -0.09 0.20
-14 0 14 4.51 0.38
-14 0 15 -0.01 0.17
-14 0 16 26.14 0.96
-14 0 17 -0.10 0.20
-14 0 18 149.09 3.57
-16 0 -13 0.18 0.66
-16 0 -12 0.21 0.44
-16 0 -11 -0.20 0.43
-16 0 -10 90.26 2.69
-16 0 -9 0.31 0.42
-16 0 -8 42.50 1.85
-16 0 -7 0.11 0.37
-16 0 -6 66.48 2.37
-16 0 -5 -0.20 0.32
-16 0 -4 64.09 2.15
-16 0 -3 0.05 0.30
-16 0 -2 6.72 0.56
-16 0 -1 0.32 0.32
-16 0 0 0.69 0.33
-16 0 1 0.11 0.30
-16 0 2 13.33 0.88
-16 0 3 0.18 0.29
-16 0 4 71.55 3.08
-16 0 5 -0.06 0.21
-16 0 6 0.19 0.27
-16 0 7 0.42 0.23
-16 0 8 22.93 0.94
-16 0 9 -0.02 0.25
-16 0 10 177.16 3.96
-16 0 11 0.31 0.29
-16 0 12 134.78 3.72
-16 0 13 -0.02 0.19
-16 0 14 22.56 0.93
-16 0 15 0.01 0.27
-16 0 16 55.27 1.37
-16 0 17 0.17 0.21
-16 0 18 45.99 1.39
-16 0 19 0.16 0.15
-18 0 -11 -0.58 0.88
-18 0 -10 6.25 0.83
-18 0 -9 0.04 0.41
-18 0 -8 0.13 0.51
-18 0 -7 0.40 0.36
-18 0 -6 0.61 0.31
-18 0 -5 -0.09 0.25
-18 0 -4 0.28 0.27
-18 0 -3 0.01 0.29
-18 0 -2 0.21 0.26
-18 0 -1 0.00 0.21
-18 0 0 20.88 1.17
-18 0 1 0.14 0.31
-18 0 2 58.27 2.28
-18 0 3 0.13 0.28
-18 0 4 9.53 0.66
-18 0 5 -0.21 0.39
-18 0 6 10.85 0.71
-18 0 7 0.25 0.25
-18 0 8 32.45 1.33
-18 0 9 0.17 0.28
-18 0 10 105.71 2.80
-18 0 11 -0.06 0.25
-18 0 12 213.14 5.62
-18 0 13 0.04 0.22
-18 0 14 180.56 4.77
-18 0 15 0.10 0.32
-18 0 16 265.50 5.36
-18 0 17 0.16 0.29
-18 0 18 72.05 1.88
-18 0 19 -0.02 0.24
-18 0 20 63.78 1.77
-20 0 -9 0.28 0.74
-20 0 -8 1.19 1.33
-20 0 -7 0.37 0.47
-20 0 -6 9.96 0.56
-20 0 -5 0.20 0.36
-20 0 -4 36.54 1.13
-20 0 -3 0.14 0.32
-20 0 -2 16.82 0.97
-20 0 -1 0.01 0.29
-20 0 0 42.95 1.59
-20 0 1 0.50 0.33
-20 0 2 42.77 2.07
-20 0 3 0.17 0.34
-20 0 4 75.85 2.40
-20 0 5 0.20 0.30
-20 0 6 117.93 3.93
-20 0 7 0.29 0.36
-20 0 8 350.25 8.76
-20 0 9 -0.17 0.26
-20 0 10 60.83 2.28
-20 0 11 0.09 0.33
-20 0 12 46.86 1.37
-20 0 13 -0.13 0.24
-20 0 14 25.48 1.22
-20 0 15 -0.03 0.28
-20 0 16 0.38 0.35
-20 0 17 -0.13 0.17
-20 0 18 8.40 0.50
-20 0 19 -0.03 0.27
-20 0 20 22.80 1.13
-20 0 21 -0.29 0.18
-22 0 -6 29.59 1.63
-22 0 -5 0.08 0.40
-22 0 -4 4.26 0.60
-22 0 -3 0.16 0.33
-22 0 -2 25.14 1.13
-22 0 -1 0.11 0.31
-22 0 0 16.83 0.81
-22 0 1 -0.41 0.28
-22 0 2 13.93 0.82
-22 0 3 -0.01 0.41
-22 0 4 29.46 1.19
-22 0 5 -0.02 0.45
-22 0 6 19.96 1.02
-22 0 7 -0.01 0.42
-22 0 8 0.27 0.36
-22 0 9 -0.11 0.37
-22 0 10 3.20 0.41
-22 0 11 0.13 0.33
-22 0 12 9.66 0.54
-22 0 13 -0.36 0.31
-22 0 14 16.88 0.79
-22 0 15 0.18 0.38
-22 0 16 -0.06 0.25
-22 0 17 0.04 0.34
-22 0 18 20.85 0.97
-22 0 19 -0.21 0.24
-22 0 20 13.34 0.79
-22 0 21 -0.30 0.49
-22 0 22 17.37 0.78
-24 0 -4 0.72 0.98
-24 0 -3 -0.01 0.34
-24 0 -2 0.21 0.38
-24 0 -1 0.43 0.44
-24 0 0 9.44 0.71
-24 0 1 0.23 0.43
-24 0 2 4.87 0.57
-24 0 3 -0.05 0.31
-24 0 4 11.03 0.55
-24 0 5 -0.29 0.35
-24 0 6 3.39 0.52
-24 0 7 0.10 0.37
-24 0 8 8.86 0.73
-24 0 9 -0.44 0.33
-24 0 10 84.68 2.01
-24 0 11 -0.35 0.44
-24 0 12 70.09 2.36
-24 0 13 -0.30 0.25
-24 0 14 107.79 2.49
-24 0 15 -0.11 0.33
-24 0 16 115.03 3.04
-24 0 17 -0.14 0.44
-24 0 18 12.33 0.72
-24 0 19 0.22 0.43
-24 0 20 6.58 0.54
-24 0 21 -0.18 0.51
-26 0 -1 0.18 0.49
-26 0 0 18.77 0.90
-26 0 1 0.14 0.43
-26 0 2 53.36 1.42
-26 0 3 0.24 0.35
-26 0 4 2.41 0.54
-26 0 5 -0.17 0.39
-26 0 6 10.42 0.64
-26 0 7 0.04 0.36
-26 0 8 8.46 0.79
-26 0 9 -0.01 0.36
-26 0 10 53.77 1.29
-26 0 11 0.31 0.39
-26 0 12 9.07 0.67
-26 0 13 -0.09 0.56
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14 2 10 7.30 0.65
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12 2 11 16.58 0.93
12 2 12 0.27 0.43
12 2 13 2.11 0.40
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10 2 -7 2.80 0.24
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10 2 2 2.11 0.30
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10 2 4 5.53 0.43
10 2 5 14.81 0.96
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10 2 7 0.20 0.28
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10 2 9 2.34 0.36
10 2 10 50.58 2.70
10 2 11 0.72 0.40
10 2 12 42.59 2.28
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10 2 14 16.27 0.88
10 2 15 0.25 0.36
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10 2 17 1.27 0.44
10 2 18 23.52 0.89
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8 2 -8 36.61 1.21
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8 2 -5 29.23 1.16
8 2 -4 0.33 0.18
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8 2 -1 42.40 1.54
8 2 0 161.27 4.44
8 2 1 2.16 0.31
8 2 2 181.47 4.68
8 2 3 11.20 0.64
8 2 4 24.20 1.30
8 2 5 10.58 0.64
8 2 6 96.96 3.47
8 2 7 1.83 0.32
8 2 8 26.68 1.73
8 2 9 1.30 0.32
8 2 10 39.88 1.58
8 2 11 -0.06 0.24
8 2 12 9.11 0.72
8 2 13 3.11 0.41
8 2 14 48.06 1.68
8 2 15 3.03 0.49
8 2 16 10.81 0.76
8 2 17 0.76 0.45
8 2 18 8.39 0.64
8 2 19 6.93 0.67
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6 2 -18 0.02 0.18
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6 2 -16 61.94 1.76
6 2 -15 30.13 1.57
6 2 -7 15.17 0.56
6 2 -6 28.91 0.80
6 2 -5 66.44 2.00
6 2 -4 0.97 0.16
6 2 -3 134.52 3.41
6 2 -2 2.84 0.25
6 2 -1 156.81 5.10
6 2 0 231.50 5.59
6 2 1 0.04 0.22
6 2 2 54.07 2.21
6 2 3 18.29 1.42
6 2 4 190.43 4.57
6 2 5 50.53 1.75
6 2 6 184.96 5.03
6 2 7 123.08 4.30
6 2 8 101.35 3.25
6 2 9 95.55 3.10
6 2 10 10.44 0.88
6 2 11 80.28 2.84
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6 4 7 77.54 2.59
6 4 8 31.08 1.22
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6 4 12 11.11 0.72
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4 4 3 13.89 0.89
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4 4 10 48.60 2.09
4 4 11 143.04 3.67
4 4 12 0.36 0.30
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4 4 14 2.94 0.56
4 4 15 12.71 0.94
4 4 16 1.57 0.35
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;
TITL sf180611a in C2/c
sf180611a_sq.res
created by SHELXL-2018/3 at 23:24:31 on 02-Mar-2019
CELL 0.71073 21.2630 12.3660 19.6080 90.000 120.910 90.000
ZERR 8 0.0040 0.0020 0.0040 0.000 0.030 0.000
LATT 7
SYMM - X , Y , 0.50000 - Z
SFAC C H Co N O
UNIT 176 168 8 32 48
OMIT -3 53
L.S. 5 0 13
ACTA
BOND $H
HTAB O5 O2
EQIV $6 -x+1/2, y+1/2, -z+1/2
HTAB O5 O6_$6
EQIV $7 x-1/2, -y+3/2, z-1/2
HTAB C10 O2_$7
EQIV $3 -x, y, -z+1/2
HTAB C11 O3_$3
HTAB C12 O3_$3
EQIV $8 -x, -y+2, -z
HTAB C19 O1_$8
EQIV $1 x, -y+1, z+1/2
HTAB O6 O5_$1
FMAP 2
PLAN 20
size 0.36 0.35 0.3
CONF
htab
temp -73
ABIN
WGHT 0.066600 9.670100
FVAR 0.10122
CO1 3 0.072861 0.705049 -0.014462 11.00000 0.01959 0.01124 =
0.01141 0.00077 0.00984 0.00095
O1 5 0.079277 0.654359 0.088666 11.00000 0.01965 0.02042 =
0.01262 0.00420 0.00950 0.00151
O2 5 0.198628 0.666581 0.182078 11.00000 0.02304 0.03595 =
0.01886 0.00591 0.00782 -0.00852
O3 5 0.095236 0.440324 0.439892 11.00000 0.02797 0.01826 =
0.01331 -0.00018 0.01277 -0.00179
O4 5 0.071150 0.290094 0.371213 11.00000 0.03891 0.01671 =
0.02185 -0.00239 0.02169 -0.00425
O5 5 0.192534 0.727648 0.050451 11.00000 0.02206 0.02640 =
0.02157 -0.00156 0.01405 -0.00215
AFIX 3
H5A 2 0.207813 0.718958 0.097910 11.00000 -1.50000
H5B 2 0.212262 0.681228 0.037880 11.00000 -1.50000
AFIX 0
N1 4 -0.040743 0.681725 -0.075709 11.00000 0.02070 0.01395 =
0.01123 -0.00104 0.00885 0.00218
N2 4 -0.152079 0.643183 -0.100645 11.00000 0.01967 0.01633 =
0.01579 -0.00127 0.00969 0.00145
N3 4 0.072274 0.873364 -0.006236 11.00000 0.02360 0.01534 =
0.01704 -0.00282 0.01116 -0.00237
N4 4 0.064179 1.046685 -0.037890 11.00000 0.02726 0.01315 =
0.01833 -0.00380 0.01464 -0.00217
C1 1 0.134380 0.634125 0.157104 11.00000 0.02071 0.01585 =
0.01089 -0.00088 0.00836 -0.00100
C2 1 0.120326 0.567096 0.212363 11.00000 0.02238 0.01207 =
0.01064 -0.00202 0.00920 -0.00125
C3 1 0.050310 0.560737 0.201514 11.00000 0.02033 0.01373 =
0.00925 -0.00034 0.00610 0.00084
AFIX 43
H3 2 0.010583 0.595415 0.156960 11.00000 -1.20000
AFIX 0
C4 1 0.037416 0.504313 0.254932 11.00000 0.01980 0.01407 =
0.00992 -0.00280 0.00820 -0.00197
C5 1 0.096158 0.449291 0.318550 11.00000 0.02450 0.01277 =
0.01034 -0.00043 0.01107 -0.00003
C6 1 0.165833 0.451348 0.327420 11.00000 0.02047 0.01949 =
0.01311 0.00209 0.00747 0.00328
AFIX 43
H6 2 0.204821 0.411527 0.369159 11.00000 -1.20000
AFIX 0
C7 1 0.178265 0.511142 0.275660 11.00000 0.01936 0.01956 =
0.01353 -0.00013 0.00909 0.00082
AFIX 43
H7 2 0.226035 0.514202 0.283080 11.00000 -1.20000
AFIX 0
C8 1 0.086327 0.389783 0.379786 11.00000 0.01703 0.01757 =
0.01120 0.00297 0.00700 0.00278
C9 1 -0.091553 0.726985 -0.148208 11.00000 0.02668 0.01803 =
0.01187 0.00134 0.00975 0.00255
AFIX 43
H9A 2 -0.080094 0.767527 -0.181573 11.00000 -1.20000
AFIX 0
C10 1 -0.160730 0.704090 -0.164120 11.00000 0.02244 0.01826 =
0.01258 0.00000 0.00629 0.00317
AFIX 43
H10 2 -0.205641 0.725634 -0.209554 11.00000 -1.20000
AFIX 0
C11 1 -0.079344 0.631696 -0.049351 11.00000 0.02191 0.01351 =
0.01357 -0.00139 0.01019 0.00102
AFIX 43
H11 2 -0.058550 0.592833 -0.000722 11.00000 -1.20000
AFIX 0
C12 1 -0.211057 0.601983 -0.089291 11.00000 0.01885 0.01716 =
0.02453 -0.00298 0.01115 -0.00206
AFIX 23
H12A 2 -0.195519 0.532184 -0.060573 11.00000 -1.20000
H12B 2 -0.255226 0.588397 -0.141950 11.00000 -1.20000
AFIX 0
C13 1 -0.230585 0.679766 -0.043051 11.00000 0.01675 0.01596 =
0.02269 -0.00009 0.01150 -0.00039
C14 1 -0.218867 0.650806 0.030731 11.00000 0.04483 0.01988 =
0.02815 0.00906 0.02189 0.01418
AFIX 43
H14 2 -0.197321 0.582681 0.052715 11.00000 -1.20000
AFIX 0
C15 1 -0.261999 0.780553 -0.073402 11.00000 0.04852 0.02465 =
0.02565 0.00864 0.02395 0.01179
AFIX 43
H15 2 -0.270436 0.802611 -0.123842 11.00000 -1.20000
AFIX 0
C16 1 0.113500 0.933259 0.062127 11.00000 0.02868 0.02264 =
0.01465 -0.00380 0.01286 -0.00290
AFIX 43
H16 2 0.141083 0.904260 0.114292 11.00000 -1.20000
AFIX 0
C17 1 0.108629 1.040263 0.043437 11.00000 0.03259 0.01968 =
0.01983 -0.00832 0.01446 -0.00626
AFIX 43
H17 2 0.131363 1.098723 0.079354 11.00000 -1.20000
AFIX 0
C18 1 0.043015 0.945021 -0.065306 11.00000 0.02877 0.01303 =
0.01695 -0.00217 0.01110 -0.00215
AFIX 43
H18 2 0.011356 0.926958 -0.119684 11.00000 -1.20000
AFIX 0
C19 1 0.041668 1.149144 -0.083383 11.00000 0.03925 0.01218 =
0.02528 -0.00189 0.01858 -0.00047
AFIX 23
H19A 2 0.082715 1.201271 -0.057358 11.00000 -1.20000
H19B 2 -0.000201 1.179807 -0.081059 11.00000 -1.20000
AFIX 0
C20 1 0.019824 1.137743 -0.169599 11.00000 0.02906 0.00965 =
0.02367 -0.00080 0.01683 -0.00160
C21 1 -0.052364 1.138301 -0.229534 11.00000 0.02649 0.08917 =
0.03138 0.00410 0.02086 0.00449
AFIX 43
H21 2 -0.089691 1.139251 -0.216549 11.00000 -1.20000
AFIX 0
C22 1 0.071789 1.137500 -0.191131 11.00000 0.01964 0.10020 =
0.02567 -0.00903 0.01120 -0.00803
AFIX 43
H22 2 0.122204 1.136768 -0.150922 11.00000 -1.20000
AFIX 0
O6 5 0.205978 0.100257 0.458059 11.00000 0.04969 0.03626 =
0.05284 -0.00860 0.03846 -0.00442
AFIX 3
H6A 2 0.198539 0.149349 0.481129 11.00000 -1.50000
H6B 2 0.169008 0.094237 0.413919 11.00000 -1.50000
AFIX 0
HKLF 4
REM sf180611a in C2/c
REM wR2 = 0.1187, GooF = S = 1.033, Restrained GooF = 1.033 for all data
REM R1 = 0.0420 for 4104 Fo > 4sig(Fo) and 0.0456 for all 4563 data
REM 298 parameters refined using 0 restraints
END
WGHT 0.0600 10.9742
REM Highest difference peak 0.780, deepest hole -0.802, 1-sigma level 0.087
Q1 1 0.0149 0.6937 -0.0438 11.00000 0.05 0.78
Q2 1 0.1321 0.7055 -0.0098 11.00000 0.05 0.75
Q3 1 0.2541 0.6817 0.0511 11.00000 0.05 0.41
Q4 1 -0.0403 1.0775 -0.2305 11.00000 0.05 0.41
Q5 1 0.0000 0.2387 0.2500 10.50000 0.05 0.38
Q6 1 0.1435 0.5289 0.2407 11.00000 0.05 0.37
Q7 1 -0.0168 1.1679 -0.2023 11.00000 0.05 0.36
Q8 1 -0.1328 0.7435 -0.1453 11.00000 0.05 0.32
Q9 1 0.0000 0.5127 0.2500 10.50000 0.05 0.32
Q10 1 -0.1215 0.6403 -0.0761 11.00000 0.05 0.30
Q11 1 -0.2419 0.7249 -0.0517 11.00000 0.05 0.29
Q12 1 0.1415 0.2929 0.3803 11.00000 0.05 0.29
Q13 1 0.0484 0.9010 -0.0303 11.00000 0.05 0.28
Q14 1 0.0906 0.5739 0.2201 11.00000 0.05 0.27
Q15 1 -0.1794 0.6249 -0.1076 11.00000 0.05 0.27
Q16 1 0.1309 0.5883 0.1874 11.00000 0.05 0.26
Q17 1 0.0701 0.4861 0.2891 11.00000 0.05 0.26
Q18 1 -0.0588 0.6389 -0.0689 11.00000 0.05 0.26
Q19 1 -0.0248 1.1323 -0.0927 11.00000 0.05 0.25
Q20 1 0.1304 0.4753 0.3380 11.00000 0.05 0.25
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9 1 16 -1.22 0.00
9 3 16 -0.63 0.00
-26 4 16 0.56 0.00
8 4 16 -1.25 0.00
-25 5 16 -0.11 0.00
7 5 16 -1.32 0.00
-24 6 16 -1.09 0.00
-23 7 16 -0.86 0.00
-22 8 16 1.14 0.00
4 8 16 3.10 0.00
-21 9 16 2.68 0.00
3 9 16 0.78 0.00
-20 10 16 2.00 0.00
2 10 16 -1.45 0.00
-17 11 16 -0.67 0.00
-1 11 16 0.12 0.00
-14 12 16 2.56 0.00
-12 12 16 0.58 0.00
-10 12 16 -1.87 0.00
-8 12 16 -0.69 0.00
-6 12 16 -1.39 0.00
-4 12 16 0.35 0.00
-26 2 17 2.22 0.00
8 2 17 -0.56 0.00
7 3 17 -2.27 0.00
-26 4 17 0.81 0.00
-25 5 17 0.12 0.00
-24 6 17 -0.84 0.00
6 6 17 -0.10 0.00
-23 7 17 -0.96 0.00
5 7 17 0.41 0.00
-22 8 17 -0.51 0.00
-21 9 17 -0.16 0.00
1 9 17 -1.77 0.00
-18 10 17 1.18 0.00
0 10 17 0.40 0.00
-15 11 17 0.82 0.00
-13 11 17 1.56 0.00
-5 11 17 1.25 0.00
-3 11 17 1.72 0.00
-10 12 17 0.24 0.00
-8 12 17 0.44 0.00
-26 0 18 2.55 0.00
-12 0 18 -8.90 0.00
6 0 18 -3.19 0.00
-26 2 18 0.88 0.00
6 2 18 -1.67 0.00
5 3 18 0.84 0.00
-25 5 18 0.45 0.00
5 5 18 0.57 0.00
-24 6 18 0.69 0.00
4 6 18 -0.87 0.00
-23 7 18 0.05 0.00
3 7 18 -2.21 0.00
-22 8 18 -1.14 0.00
2 8 18 -1.06 0.00
-19 9 18 -0.04 0.00
-1 9 18 1.68 0.00
-18 10 18 0.71 0.00
-16 10 18 0.96 0.00
-4 10 18 1.79 0.00
-2 10 18 0.66 0.00
-15 11 18 -1.12 0.00
-13 11 18 -1.21 0.00
-11 11 18 2.14 0.00
-9 11 18 1.14 0.00
-7 11 18 1.07 0.00
5 1 19 0.88 0.00
-26 2 19 -1.08 0.00
4 2 19 0.90 0.00
-25 3 19 -0.85 0.00
-24 4 19 0.75 0.00
4 4 19 -1.26 0.00
3 5 19 -3.14 0.00
-22 6 19 0.34 0.00
2 6 19 -2.03 0.00
-21 7 19 -1.50 0.00
1 7 19 0.97 0.00
-20 8 19 -2.28 0.00
-2 8 19 0.77 0.00
0 8 19 2.19 0.00
-19 9 19 -2.03 0.00
-17 9 19 0.44 0.00
-3 9 19 0.11 0.00
-16 10 19 -0.15 0.00
-14 10 19 -1.98 0.00
-12 10 19 0.48 0.00
-10 10 19 2.94 0.00
-8 10 19 0.76 0.00
-6 10 19 0.12 0.00
-26 0 20 -1.24 0.00
-16 0 20 -3.97 0.00
-14 0 20 -4.45 0.00
-12 0 20 9.09 0.00
-10 0 20 7.73 0.00
-25 1 20 -1.24 0.00
3 1 20 -0.39 0.00
2 2 20 -0.34 0.00
-25 3 20 -0.15 0.00
3 3 20 -2.15 0.00
-24 4 20 0.23 0.00
2 4 20 -2.08 0.00
-23 5 20 -0.01 0.00
1 5 20 -0.56 0.00
-22 6 20 -0.34 0.00
0 6 20 0.95 0.00
-21 7 20 -0.37 0.00
-1 7 20 1.05 0.00
-20 8 20 -0.47 0.00
-18 8 20 -2.07 0.00
-4 8 20 -0.35 0.00
-17 9 20 -1.65 0.00
-15 9 20 -0.55 0.00
-13 9 20 0.14 0.00
-9 9 20 1.41 0.00
-7 9 20 -0.47 0.00
-5 9 20 -1.58 0.00
-12 10 20 -0.67 0.00
-10 10 20 -0.69 0.00
-25 1 21 0.52 0.00
1 1 21 -1.68 0.00
-24 2 21 0.17 0.00
0 2 21 -2.78 0.00
-23 3 21 -1.36 0.00
1 3 21 -1.95 0.00
-24 4 21 -0.23 0.00
0 4 21 -0.90 0.00
-23 5 21 -0.96 0.00
-1 5 21 0.91 0.00
-22 6 21 -0.73 0.00
-20 6 21 0.23 0.00
-2 6 21 1.24 0.00
-19 7 21 0.15 0.00
-5 7 21 -1.84 0.00
-3 7 21 0.04 0.00
-18 8 21 -0.46 0.00
-16 8 21 -1.49 0.00
-14 8 21 1.77 0.00
-8 8 21 0.35 0.00
-6 8 21 -1.40 0.00
-13 9 21 0.69 0.00
-11 9 21 -2.51 0.00
-9 9 21 -1.12 0.00
-24 0 22 -0.03 0.00
-20 0 22 2.82 0.00
-18 0 22 3.73 0.00
-16 0 22 1.89 0.00
-14 0 22 0.64 0.00
-12 0 22 -6.86 0.00
-10 0 22 -4.27 0.00
-23 1 22 -1.43 0.00
-17 1 22 1.06 0.00
-15 1 22 1.77 0.00
-13 1 22 -1.91 0.00
-1 1 22 -1.39 0.00
-24 2 22 -0.38 0.00
-2 2 22 1.26 0.00
-23 3 22 -1.03 0.00
-1 3 22 0.89 0.00
-22 4 22 -0.38 0.00
-2 4 22 1.47 0.00
-21 5 22 0.67 0.00
-5 5 22 -1.15 0.00
-3 5 22 0.18 0.00
-20 6 22 1.14 0.00
-18 6 22 -0.75 0.00
-6 6 22 -0.66 0.00
-4 6 22 -0.74 0.00
-17 7 22 0.17 0.00
-15 7 22 0.72 0.00
-13 7 22 -0.08 0.00
-11 7 22 -1.99 0.00
-9 7 22 -1.29 0.00
-7 7 22 -0.31 0.00
-14 8 22 0.26 0.00
-12 8 22 -1.25 0.00
-10 8 22 -1.70 0.00
-23 1 23 0.06 0.00
-21 1 23 -0.35 0.00
-19 1 23 -2.12 0.00
-17 1 23 -2.07 0.00
-15 1 23 0.05 0.00
-13 1 23 2.48 0.00
-11 1 23 2.21 0.00
-3 1 23 0.18 0.00
-22 2 23 0.58 0.00
-4 2 23 -0.19 0.00
-21 3 23 0.56 0.00
-5 3 23 0.11 0.00
-20 4 23 0.10 0.00
-6 4 23 0.33 0.00
-19 5 23 0.45 0.00
-17 5 23 1.82 0.00
-9 5 23 -1.37 0.00
-7 5 23 -0.58 0.00
-18 6 23 1.44 0.00
-16 6 23 1.66 0.00
-14 6 23 -1.87 0.00
-12 6 23 -1.45 0.00
-10 6 23 -0.73 0.00
-8 6 23 -1.27 0.00
-13 7 23 -1.57 0.00
-11 7 23 0.01 0.00
-20 0 24 -1.99 0.00
-18 0 24 -2.18 0.00
-16 0 24 -0.30 0.00
-14 0 24 0.80 0.00
-12 0 24 3.69 0.00
-10 0 24 1.46 0.00
-8 0 24 -0.74 0.00
-6 0 24 0.68 0.00
-21 1 24 -0.18 0.00
-19 1 24 -2.09 0.00
-17 1 24 -0.41 0.00
-15 1 24 -0.17 0.00
-13 1 24 1.52 0.00
-11 1 24 2.90 0.00
-7 1 24 -0.06 0.00
-20 2 24 -0.40 0.00
-18 2 24 0.19 0.00
-8 2 24 -1.16 0.00
-6 2 24 0.57 0.00
-19 3 24 0.75 0.00
-17 3 24 2.21 0.00
-9 3 24 -0.97 0.00
-7 3 24 -0.49 0.00
-18 4 24 2.06 0.00
-16 4 24 1.31 0.00
-14 4 24 -2.90 0.00
-12 4 24 -1.56 0.00
-10 4 24 -0.18 0.00
-8 4 24 -1.14 0.00
-17 5 24 1.72 0.00
-15 5 24 -0.78 0.00
-13 5 24 -2.14 0.00
-11 5 24 -0.10 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 181115)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.075 0.250 63 24 ' '
2 0.500 0.425 0.750 64 24 ' '
3 0.500 0.575 0.250 63 24 ' '
4 1.000 0.925 0.750 64 24 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.233
1 1 0 1.990
-1 1 1 2.009
3 1 1 4.426
-6 0 2 5.845
-2 0 2 2.301
0 0 2 2.421
-1 3 2 5.368
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL sf180611a in C2/c
CELL 21.2630 12.3660 19.6080 90.00 120.91 90.00
SPGR C2/c
# Solvent Accessible Volume = 253
# Electrons Found in S.A.V. = 94
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.919 0.132 0.202 ! 6.54 eA-3
C102 0.177 0.025 0.252 ! 5.49 eA-3
C103 0.016 0.159 0.247 ! 4.75 eA-3
C104 0.839 0.061 0.203 ! 3.74 eA-3
Q105 0.030 0.305 0.468 ! 0.83 eA-3
Q106 0.923 0.469 0.204 ! 0.81 eA-3
Q107 0.634 0.201 0.001 ! 0.72 eA-3
Q108 0.064 0.197 0.291 ! 0.68 eA-3
Q109 0.169 0.485 0.297 ! 0.58 eA-3
Q110 1.000 0.234 0.247 ! 0.53 eA-3
Q111 0.383 0.200 0.485 ! 0.50 eA-3
)
;
_shelx_fab_checksum 71798
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_occupancy
Co Co1 0.07286(2) 0.70505(2) -0.01446(2) 0.01321(11) Uani d 1
O O1 0.07928(8) 0.65436(13) 0.08867(9) 0.0170(3) Uani d 1
O O2 0.19863(9) 0.66658(16) 0.18208(10) 0.0273(4) Uani d 1
O O3 0.09524(9) 0.44032(13) 0.43989(9) 0.0188(3) Uani d 1
O O4 0.07115(10) 0.29009(13) 0.37121(10) 0.0230(4) Uani d 1
O O5 0.19253(9) 0.72765(14) 0.05045(10) 0.0220(3) Uani d 1
H H5A 0.207813 0.718958 0.097910 0.033 Uiso d 1
H H5B 0.212262 0.681228 0.037880 0.033 Uiso d 1
N N1 -0.04074(10) 0.68173(15) -0.07571(11) 0.0150(4) Uani d 1
N N2 -0.15208(10) 0.64318(15) -0.10064(11) 0.0170(4) Uani d 1
N N3 0.07227(10) 0.87336(16) -0.00624(11) 0.0183(4) Uani d 1
N N4 0.06418(11) 1.04669(15) -0.03789(11) 0.0182(4) Uani d 1
C C1 0.13438(12) 0.63412(17) 0.15710(12) 0.0157(4) Uani d 1
C C2 0.12033(12) 0.56710(17) 0.21236(12) 0.0147(4) Uani d 1
C C3 0.05031(12) 0.56074(17) 0.20151(12) 0.0151(4) Uani d 1
H H3 0.010583 0.595415 0.156960 0.018 Uiso calc 1
C C4 0.03742(11) 0.50431(17) 0.25493(12) 0.0143(4) Uani d 1
C C5 0.09616(12) 0.44929(17) 0.31855(12) 0.0149(4) Uani d 1
C C6 0.16583(12) 0.45135(18) 0.32742(13) 0.0182(4) Uani d 1
H H6 0.204821 0.411527 0.369159 0.022 Uiso calc 1
C C7 0.17826(12) 0.51114(18) 0.27566(12) 0.0172(4) Uani d 1
H H7 0.226035 0.514202 0.283080 0.021 Uiso calc 1
C C8 0.08633(11) 0.38978(18) 0.37979(12) 0.0154(4) Uani d 1
C C9 -0.09155(13) 0.72698(19) -0.14821(13) 0.0189(4) Uani d 1
H H9A -0.080094 0.767527 -0.181573 0.023 Uiso calc 1
C C10 -0.16073(13) 0.70409(17) -0.16412(13) 0.0190(5) Uani d 1
H H10 -0.205641 0.725634 -0.209554 0.023 Uiso calc 1
C C11 -0.07934(12) 0.63170(17) -0.04935(13) 0.0158(4) Uani d 1
H H11 -0.058550 0.592833 -0.000722 0.019 Uiso calc 1
C C12 -0.21106(12) 0.60198(18) -0.08929(14) 0.0202(5) Uani d 1
H H12A -0.195519 0.532184 -0.060573 0.024 Uiso calc 1
H H12B -0.255226 0.588397 -0.141950 0.024 Uiso calc 1
C C13 -0.23058(12) 0.67977(19) -0.04305(14) 0.0178(4) Uani d 1
C C14 -0.21887(16) 0.6508(2) 0.03073(16) 0.0295(6) Uani d 1
H H14 -0.197321 0.582681 0.052715 0.035 Uiso calc 1
C C15 -0.26200(17) 0.7806(2) -0.07340(17) 0.0307(6) Uani d 1
H H15 -0.270436 0.802611 -0.123842 0.037 Uiso calc 1
C C16 0.11350(13) 0.93326(19) 0.06213(14) 0.0212(5) Uani d 1
H H16 0.141083 0.904260 0.114292 0.025 Uiso calc 1
C C17 0.10863(14) 1.0403(2) 0.04344(14) 0.0236(5) Uani d 1
H H17 0.131363 1.098723 0.079354 0.028 Uiso calc 1
C C18 0.04301(13) 0.94502(18) -0.06531(14) 0.0199(5) Uani d 1
H H18 0.011356 0.926958 -0.119684 0.024 Uiso calc 1
C C19 0.04167(15) 1.14914(18) -0.08338(15) 0.0246(5) Uani d 1
H H19A 0.082715 1.201271 -0.057358 0.030 Uiso calc 1
H H19B -0.000201 1.179807 -0.081059 0.030 Uiso calc 1
C C20 0.01982(13) 1.13774(17) -0.16960(14) 0.0193(4) Uani d 1
C C21 -0.05236(16) 1.1383(3) -0.22953(18) 0.0462(9) Uani d 1
H H21 -0.089691 1.139251 -0.216549 0.055 Uiso calc 1
C C22 0.07179(15) 1.1375(4) -0.19113(18) 0.0487(9) Uani d 1
H H22 0.122204 1.136768 -0.150922 0.058 Uiso calc 1
O O6 0.20598(12) 0.10026(17) 0.45806(14) 0.0406(5) Uani d 1
H H6A 0.198539 0.149349 0.481129 0.061 Uiso d 1
H H6B 0.169008 0.094237 0.413919 0.061 Uiso d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.01959(18) 0.01124(17) 0.01141(17) 0.00095(10) 0.00984(13) 0.00077(9)
O1 0.0197(7) 0.0204(8) 0.0126(7) 0.0015(6) 0.0095(6) 0.0042(6)
O2 0.0230(8) 0.0360(10) 0.0189(8) -0.0085(7) 0.0078(7) 0.0059(7)
O3 0.0280(8) 0.0183(8) 0.0133(7) -0.0018(6) 0.0128(6) -0.0002(6)
O4 0.0389(10) 0.0167(8) 0.0219(8) -0.0043(6) 0.0217(8) -0.0024(6)
O5 0.0221(8) 0.0264(8) 0.0216(8) -0.0021(7) 0.0141(7) -0.0016(7)
N1 0.0207(9) 0.0140(8) 0.0112(8) 0.0022(7) 0.0089(7) -0.0010(7)
N2 0.0197(9) 0.0163(9) 0.0158(9) 0.0015(7) 0.0097(7) -0.0013(7)
N3 0.0236(10) 0.0153(9) 0.0170(9) -0.0024(7) 0.0112(8) -0.0028(7)
N4 0.0273(10) 0.0132(9) 0.0183(9) -0.0022(7) 0.0146(8) -0.0038(7)
C1 0.0207(10) 0.0158(10) 0.0109(9) -0.0010(8) 0.0084(8) -0.0009(8)
C2 0.0224(10) 0.0121(9) 0.0106(9) -0.0013(8) 0.0092(8) -0.0020(7)
C3 0.0203(10) 0.0137(10) 0.0093(9) 0.0008(8) 0.0061(8) -0.0003(7)
C4 0.0198(11) 0.0141(10) 0.0099(9) -0.0020(8) 0.0082(8) -0.0028(7)
C5 0.0245(10) 0.0128(9) 0.0103(9) 0.0000(8) 0.0111(8) -0.0004(7)
C6 0.0205(10) 0.0195(10) 0.0131(10) 0.0033(8) 0.0075(8) 0.0021(8)
C7 0.0194(10) 0.0196(11) 0.0135(10) 0.0008(8) 0.0091(8) -0.0001(8)
C8 0.0170(10) 0.0176(10) 0.0112(9) 0.0028(8) 0.0070(8) 0.0030(8)
C9 0.0267(11) 0.0180(10) 0.0119(10) 0.0026(9) 0.0098(9) 0.0013(8)
C10 0.0224(11) 0.0183(11) 0.0126(10) 0.0032(8) 0.0063(9) 0.0000(8)
C11 0.0219(10) 0.0135(9) 0.0136(9) 0.0010(8) 0.0102(8) -0.0014(8)
C12 0.0188(10) 0.0172(10) 0.0245(11) -0.0021(8) 0.0112(9) -0.0030(9)
C13 0.0167(10) 0.0160(10) 0.0227(11) -0.0004(8) 0.0115(9) -0.0001(9)
C14 0.0448(15) 0.0199(11) 0.0281(13) 0.0142(11) 0.0219(12) 0.0091(10)
C15 0.0485(16) 0.0247(13) 0.0257(13) 0.0118(11) 0.0239(12) 0.0086(10)
C16 0.0287(12) 0.0226(11) 0.0146(10) -0.0029(9) 0.0129(9) -0.0038(9)
C17 0.0326(13) 0.0197(11) 0.0198(11) -0.0063(9) 0.0145(10) -0.0083(9)
C18 0.0288(12) 0.0130(10) 0.0169(10) -0.0021(8) 0.0111(9) -0.0022(8)
C19 0.0393(14) 0.0122(10) 0.0253(12) -0.0005(9) 0.0186(11) -0.0019(9)
C20 0.0291(12) 0.0097(9) 0.0237(11) -0.0016(8) 0.0168(10) -0.0008(8)
C21 0.0265(14) 0.089(3) 0.0314(15) 0.0045(15) 0.0209(12) 0.0041(16)
C22 0.0196(12) 0.100(3) 0.0257(14) -0.0080(15) 0.0112(11) -0.0090(16)
O6 0.0497(12) 0.0363(11) 0.0528(13) -0.0044(9) 0.0385(11) -0.0086(10)
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Co1 N3 . . 103.19(7) y
O1 Co1 N1 . . 89.78(7) y
N3 Co1 N1 . . 97.51(7) y
O1 Co1 O3 . 6_565 103.64(6) y
N3 Co1 O3 . 6_565 150.46(7) y
N1 Co1 O3 . 6_565 94.72(7) y
O1 Co1 O5 . . 89.83(7) y
N3 Co1 O5 . . 83.10(7) y
N1 Co1 O5 . . 179.34(7) y
O3 Co1 O5 6_565 . 84.85(6) y
O1 Co1 O4 . 6_565 163.57(6) y
N3 Co1 O4 . 6_565 93.05(7) y
N1 Co1 O4 . 6_565 90.51(8) y
O3 Co1 O4 6_565 6_565 59.97(6) y
O5 Co1 O4 . 6_565 89.71(7) y
C1 O1 Co1 . . 131.11(14) ?
C8 O3 Co1 . 6_566 90.88(13) ?
C8 O4 Co1 . 6_566 88.21(13) ?
Co1 O5 H5A . . 107.8 ?
Co1 O5 H5B . . 110.8 ?
H5A O5 H5B . . 106.5 ?
C11 N1 C9 . . 105.99(19) ?
C11 N1 Co1 . . 127.12(15) ?
C9 N1 Co1 . . 126.46(16) ?
C11 N2 C10 . . 107.41(19) ?
C11 N2 C12 . . 126.09(19) ?
C10 N2 C12 . . 126.46(19) ?
C18 N3 C16 . . 105.51(19) ?
C18 N3 Co1 . . 127.93(15) ?
C16 N3 Co1 . . 125.71(16) ?
C18 N4 C17 . . 107.31(19) ?
C18 N4 C19 . . 128.20(19) ?
C17 N4 C19 . . 124.38(19) ?
O2 C1 O1 . . 125.1(2) ?
O2 C1 C2 . . 118.13(19) ?
O1 C1 C2 . . 116.73(19) ?
C3 C2 C7 . . 119.4(2) ?
C3 C2 C1 . . 120.71(19) ?
C7 C2 C1 . . 119.9(2) ?
C2 C3 C4 . . 121.3(2) ?
C2 C3 H3 . . 119.4 ?
C4 C3 H3 . . 119.4 ?
C3 C4 C5 . . 118.64(19) ?
C3 C4 C4 . 2 120.4(2) ?
C5 C4 C4 . 2 120.9(2) ?
C6 C5 C4 . . 120.15(19) ?
C6 C5 C8 . . 118.64(19) ?
C4 C5 C8 . . 121.19(19) ?
C7 C6 C5 . . 120.4(2) ?
C7 C6 H6 . . 119.8 ?
C5 C6 H6 . . 119.8 ?
C6 C7 C2 . . 120.0(2) ?
C6 C7 H7 . . 120.0 ?
C2 C7 H7 . . 120.0 ?
O3 C8 O4 . . 120.9(2) ?
O3 C8 C5 . . 119.08(19) ?
O4 C8 C5 . . 119.96(19) ?
C10 C9 N1 . . 109.3(2) ?
C10 C9 H9A . . 125.3 ?
N1 C9 H9A . . 125.3 ?
C9 C10 N2 . . 106.1(2) ?
C9 C10 H10 . . 127.0 ?
N2 C10 H10 . . 127.0 ?
N1 C11 N2 . . 111.20(19) ?
N1 C11 H11 . . 124.4 ?
N2 C11 H11 . . 124.4 ?
N2 C12 C13 . . 112.73(18) ?
N2 C12 H12A . . 109.0 ?
C13 C12 H12A . . 109.0 ?
N2 C12 H12B . . 109.0 ?
C13 C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
C14 C13 C15 . . 117.8(2) ?
C14 C13 C12 . . 120.2(2) ?
C15 C13 C12 . . 121.9(2) ?
C13 C14 C15 . 7_465 121.3(2) ?
C13 C14 H14 . . 119.3 ?
C15 C14 H14 7_465 . 119.3 ?
C14 C15 C13 7_465 . 120.8(2) ?
C14 C15 H15 7_465 . 119.6 ?
C13 C15 H15 . . 119.6 ?
C17 C16 N3 . . 109.7(2) ?
C17 C16 H16 . . 125.1 ?
N3 C16 H16 . . 125.1 ?
C16 C17 N4 . . 106.2(2) ?
C16 C17 H17 . . 126.9 ?
N4 C17 H17 . . 126.9 ?
N3 C18 N4 . . 111.2(2) ?
N3 C18 H18 . . 124.4 ?
N4 C18 H18 . . 124.4 ?
N4 C19 C20 . . 114.36(18) ?
N4 C19 H19A . . 108.7 ?
C20 C19 H19A . . 108.7 ?
N4 C19 H19B . . 108.7 ?
C20 C19 H19B . . 108.7 ?
H19A C19 H19B . . 107.6 ?
C22 C20 C21 . . 117.4(2) ?
C22 C20 C19 . . 120.8(2) ?
C21 C20 C19 . . 121.5(2) ?
C20 C21 C22 . 2_554 121.1(3) ?
C20 C21 H21 . . 119.4 ?
C22 C21 H21 2_554 . 119.4 ?
C20 C22 C21 . 2_554 121.5(3) ?
C20 C22 H22 . . 119.3 ?
C21 C22 H22 2_554 . 119.3 ?
H6A O6 H6B . . 107.3 ?
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
Co1 O1 . 2.0536(15) y
Co1 N3 . 2.088(2) y
Co1 N1 . 2.093(2) y
Co1 O3 6_565 2.1672(16) y
Co1 O5 . 2.2013(18) y
Co1 O4 6_565 2.2240(18) y
O1 C1 . 1.273(3) ?
O2 C1 . 1.257(3) ?
O3 C8 . 1.259(3) ?
O4 C8 . 1.263(3) ?
O5 H5A . 0.8200 ?
O5 H5B . 0.8200 ?
N1 C11 . 1.326(3) ?
N1 C9 . 1.387(3) ?
N2 C11 . 1.351(3) ?
N2 C10 . 1.384(3) ?
N2 C12 . 1.473(3) ?
N3 C18 . 1.332(3) ?
N3 C16 . 1.381(3) ?
N4 C18 . 1.350(3) ?
N4 C17 . 1.376(3) ?
N4 C19 . 1.480(3) ?
C1 C2 . 1.511(3) ?
C2 C3 . 1.394(3) ?
C2 C7 . 1.402(3) ?
C3 C4 . 1.398(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.407(3) ?
C4 C4 2 1.501(4) ?
C5 C6 . 1.400(3) ?
C5 C8 . 1.512(3) ?
C6 C7 . 1.386(3) ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C9 C10 . 1.367(3) ?
C9 H9A . 0.9500 ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
C12 C13 . 1.519(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.383(3) ?
C13 C15 . 1.395(3) ?
C14 C15 7_465 1.391(4) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 C17 . 1.363(3) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.512(3) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 C22 . 1.371(4) ?
C20 C21 . 1.373(4) ?
C21 C22 2_554 1.389(4) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
O6 H6A . 0.8196 ?
O6 H6B . 0.8207 ?
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
O5 H5A O2 . 0.82 1.87 2.628(2) 152.2 yes
O5 H5B O6 4 0.82 1.97 2.745(3) 156.9 yes
C10 H10 O2 8_465 0.95 2.45 3.366(3) 162.5 yes
C11 H11 O3 2 0.95 2.56 3.327(3) 138.1 yes
C12 H12A O3 2 0.99 2.50 3.351(3) 143.9 yes
C19 H19B O1 5_575 0.99 2.61 3.500(3) 150.1 yes
O6 H6A O5 6_566 0.82 2.09 2.903(3) 173.2 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_site_symmetry_4
_geom_torsion
Co1 O1 C1 O2 . . 18.8(3)
Co1 O1 C1 C2 . . -162.08(14)
O2 C1 C2 C3 . . 157.1(2)
O1 C1 C2 C3 . . -22.0(3)
O2 C1 C2 C7 . . -22.4(3)
O1 C1 C2 C7 . . 158.5(2)
C7 C2 C3 C4 . . 3.4(3)
C1 C2 C3 C4 . . -176.14(19)
C2 C3 C4 C5 . . -2.9(3)
C2 C3 C4 C4 . 2 176.11(17)
C3 C4 C5 C6 . . -0.2(3)
C4 C4 C5 C6 2 . -179.16(17)
C3 C4 C5 C8 . . 178.04(19)
C4 C4 C5 C8 2 . -0.9(3)
C4 C5 C6 C7 . . 2.7(3)
C8 C5 C6 C7 . . -175.6(2)
C5 C6 C7 C2 . . -2.1(3)
C3 C2 C7 C6 . . -0.9(3)
C1 C2 C7 C6 . . 178.69(19)
Co1 O3 C8 O4 6_566 . -0.7(2)
Co1 O3 C8 C5 6_566 . -178.99(17)
Co1 O4 C8 O3 6_566 . 0.7(2)
Co1 O4 C8 C5 6_566 . 178.95(18)
C6 C5 C8 O3 . . 90.1(3)
C4 C5 C8 O3 . . -88.2(3)
C6 C5 C8 O4 . . -88.2(3)
C4 C5 C8 O4 . . 93.5(3)
C11 N1 C9 C10 . . 0.6(2)
Co1 N1 C9 C10 . . -172.34(15)
N1 C9 C10 N2 . . -0.5(2)
C11 N2 C10 C9 . . 0.1(2)
C12 N2 C10 C9 . . 177.9(2)
C9 N1 C11 N2 . . -0.5(2)
Co1 N1 C11 N2 . . 172.36(14)
C10 N2 C11 N1 . . 0.3(2)
C12 N2 C11 N1 . . -177.54(19)
C11 N2 C12 C13 . . 86.5(3)
C10 N2 C12 C13 . . -90.9(3)
N2 C12 C13 C14 . . -115.5(3)
N2 C12 C13 C15 . . 65.9(3)
C15 C13 C14 C15 . 7_465 0.3(5)
C12 C13 C14 C15 . 7_465 -178.3(2)
C14 C13 C15 C14 . 7_465 -0.3(5)
C12 C13 C15 C14 . 7_465 178.3(2)
C18 N3 C16 C17 . . 0.0(3)
Co1 N3 C16 C17 . . 170.05(17)
N3 C16 C17 N4 . . -0.5(3)
C18 N4 C17 C16 . . 0.9(3)
C19 N4 C17 C16 . . 177.4(2)
C16 N3 C18 N4 . . 0.6(3)
Co1 N3 C18 N4 . . -169.19(15)
C17 N4 C18 N3 . . -0.9(3)
C19 N4 C18 N3 . . -177.3(2)
C18 N4 C19 C20 . . -27.5(3)
C17 N4 C19 C20 . . 156.7(2)
N4 C19 C20 C22 . . -83.4(3)
N4 C19 C20 C21 . . 103.2(3)
C22 C20 C21 C22 . 2_554 0.7(4)
C19 C20 C21 C22 . 2_554 174.2(3)
C21 C20 C22 C21 . 2_554 0.3(5)
C19 C20 C22 C21 . 2_554 -173.3(3)
_cod_database_fobs_code 2021726