#------------------------------------------------------------------------------
#$Date: 2021-08-18 05:11:52 +0300 (Wed, 18 Aug 2021) $
#$Revision: 268121 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243900.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_2243900
loop_
_publ_author_name
'Ma, Jie'
'Zhang, Wen-Zhi'
'Liu, Yong'
'Yi, Wen-Tao'
_publ_section_title
;
Synthesis, crystal structure and magnetic properties of
poly[[diaqua{\m~6~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)]
1.6-hydrate]
;
_journal_coeditor_code WM5615
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989021008355
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Co2 (C12 H7 N O8 )(H2 O)2], (H2 O)1.6'
_chemical_formula_moiety '[Co2 (C12 H7 N O8 )(H2 O)2] , 1.6H2 O'
_chemical_formula_sum 'C12 H14.2 Co2 N O11.6'
_chemical_formula_weight 475.90
_chemical_name_systematic
;Poly[[diaqua{\m~6~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)]
1.6-hydrate]
;
_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
_atom_sites_solution_primary direct
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha 93.859(3)
_cell_angle_beta 105.571(4)
_cell_angle_gamma 99.483(5)
_cell_formula_units_Z 2
_cell_length_a 9.0064(9)
_cell_length_b 9.2340(8)
_cell_length_c 9.8426(9)
_cell_measurement_reflns_used 1889
_cell_measurement_temperature 293.15
_cell_measurement_theta_max 27.5087
_cell_measurement_theta_min 2.2518
_cell_volume 772.37(13)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature 293.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type 'Rigaku Saturn70 (4x4 bin mode)'
_diffrn_measurement_method CCD_Profile_fitting
_diffrn_radiation_monochromator 'Graphite Monochromator'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0220
_diffrn_reflns_av_unetI/netI 0.0340
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 5012
_diffrn_reflns_theta_full 24.998
_diffrn_reflns_theta_max 24.998
_diffrn_reflns_theta_min 2.957
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 2.217
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.9076
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2008)
;
_exptl_crystal_colour 'clear light red'
_exptl_crystal_density_diffrn 2.046
_exptl_crystal_description plate
_exptl_crystal_F_000 480
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.798
_refine_diff_density_min -0.413
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.039
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 244
_refine_ls_number_reflns 2619
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.039
_refine_ls_R_factor_all 0.0432
_refine_ls_R_factor_gt 0.0350
_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/[\s^2^(Fo^2^)+(0.0350P)^2^+1.7231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0793
_refine_ls_wR_factor_ref 0.0839
_reflns_number_gt 2245
_reflns_number_total 2619
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL a in P-1 P-1
a.res
created by SHELXL-2018/3 at 17:01:45 on 29-Jul-2021
REM TRMX 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 aP 1
REM SPGR P-1
REM a in P-1 P-1
REM 101 parameters refined using 0 restraints
REM Highest difference peak 5.326, deepest hole -2.203, 1-sigma level 0.485
REM 109 parameters refined using 0 restraints
REM Highest difference peak 2.305, deepest hole -2.391, 1-sigma level 0.365
REM 244 parameters refined using 12 restraints
REM Highest difference peak 1.342, deepest hole -0.683, 1-sigma level 0.106
REM Highest difference peak 1.341, deepest hole -0.683, 1-sigma level 0.106
REM 248 parameters refined using 12 restraints
REM Highest difference peak 1.301, deepest hole -0.691, 1-sigma level 0.101
REM 242 parameters refined using 12 restraints
REM Highest difference peak 0.860, deepest hole -0.593, 1-sigma level 0.091
REM Highest difference peak 0.859, deepest hole -0.593, 1-sigma level 0.091
CELL 0.71073 9.0064 9.234 9.8426 93.859 105.571 99.483
ZERR 2 0.0009 0.0008 0.0009 0.003 0.004 0.005
LATT 1
SFAC C H Co N O
UNIT 24 28.4 4 2 23.2
EQIV $1 -1+X,-1+Y,+Z
EQIV $2 -X,-Y,-Z
L.S. 20
PLAN 20
TEMP 20
CONF
HTAB O9 O2_$1
HTAB O9 O3_$2
HTAB O10 O5
HTAB O10 O12
GRID
BOND $H
MORE -1
fmap 2
ACTA
MERG 2
OMIT -2 50
OMIT -3 2 3
OMIT 0 1 0
OMIT 3 1 0
OMIT 0 0 1
OMIT 1 0 0
OMIT -1 0 1
OMIT -3 -1 1
OMIT 3 -3 4
OMIT 4 -1 1
OMIT 0 -3 2
OMIT 0 0 3
OMIT 1 0 4
OMIT 2 6 0
REM
REM
REM
WGHT 0.035000 1.723100
FVAR 0.54727
CO1 3 0.294155 0.459586 0.482401 11.00000 0.01947 0.01950 =
0.01224 0.00157 0.00616 0.00380
O5 5 0.086324 0.319793 0.464457 11.00000 0.02498 0.03494 =
0.01725 0.00125 0.00706 -0.00555
C1 1 0.278579 0.701236 0.312541 11.00000 0.01544 0.02044 =
0.01363 0.00080 0.00395 0.00373
O7 5 0.473889 0.359311 0.464642 11.00000 0.01904 0.01976 =
0.01717 -0.00226 0.00263 0.00345
C2 1 0.292453 0.618515 0.181992 11.00000 0.01592 0.01889 =
0.01408 0.00040 0.00505 0.00257
CO2 3 -0.252682 0.148622 0.472115 11.00000 0.01754 0.01597 =
0.01652 0.00012 0.00816 0.00315
O2 5 0.333561 0.837631 0.340449 11.00000 0.02875 0.01679 =
0.02005 -0.00061 0.01156 0.00238
C3 1 0.337133 0.704226 0.082241 11.00000 0.02748 0.01825 =
0.01810 0.00189 0.00725 0.00593
AFIX 43
H3 2 0.362867 0.806555 0.103109 11.00000 -1.20000
AFIX 0
C4 1 0.343810 0.640155 -0.046351 11.00000 0.02449 0.02480 =
0.01600 0.00596 0.00903 0.00609
AFIX 43
H4 2 0.376198 0.698823 -0.110146 11.00000 -1.20000
AFIX 0
C5 1 0.302070 0.488211 -0.079835 11.00000 0.01614 0.02327 =
0.01161 0.00079 0.00427 0.00382
C6 1 0.260316 0.402519 0.019895 11.00000 0.02300 0.01624 =
0.01609 0.00073 0.00630 0.00242
AFIX 43
H6 2 0.232662 0.300415 -0.002608 11.00000 -1.20000
AFIX 0
O9 5 -0.338756 -0.073465 0.410594 11.00000 0.02344 0.02117 =
0.03795 -0.00511 0.01369 0.00162
AFIX 7
H9A 2 -0.294396 -0.105535 0.348644 11.00000 -1.50000
H9B 2 -0.438376 -0.087425 0.364194 11.00000 -1.50000
AFIX 0
C7 1 0.258552 0.464061 0.151362 11.00000 0.01643 0.02234 =
0.01221 0.00284 0.00608 0.00340
C8 1 0.299293 0.415385 -0.222084 11.00000 0.02091 0.02811 =
0.01177 -0.00013 0.00467 0.00539
O8 5 0.534175 0.175719 0.342387 11.00000 0.01978 0.02106 =
0.02349 -0.00179 0.00544 0.00738
C9 1 0.039623 0.331528 0.216492 11.00000 0.01418 0.02874 =
0.01817 0.00476 0.00504 0.00279
AFIX 23
H9C 2 -0.000542 0.253614 0.137501 11.00000 -1.20000
H9D 2 -0.004209 0.417680 0.188115 11.00000 -1.20000
AFIX 0
C10 1 -0.009845 0.280876 0.344396 11.00000 0.01582 0.02036 =
0.02346 0.00278 0.00731 0.00444
O4 5 0.332769 0.500529 -0.308508 11.00000 0.03669 0.03355 =
0.01259 -0.00101 0.01174 -0.00518
C13 1 0.280791 0.230918 0.258520 11.00000 0.02339 0.01657 =
0.01727 0.00012 0.00456 0.00297
AFIX 23
H13A 2 0.285691 0.196842 0.164707 11.00000 -1.20000
H13B 2 0.212473 0.154326 0.287781 11.00000 -1.20000
AFIX 0
C12 1 0.443365 0.257245 0.361627 11.00000 0.02097 0.01566 =
0.01876 0.00517 0.00954 0.00195
O3 5 0.262442 0.277669 -0.245166 11.00000 0.05529 0.02719 =
0.01972 -0.00116 0.01675 0.00979
O6 5 -0.145292 0.203966 0.320025 11.00000 0.01774 0.03454 =
0.02074 0.00433 0.00846 0.00099
O1 5 0.205703 0.637444 0.394090 11.00000 0.02169 0.02094 =
0.01743 -0.00012 0.01067 0.00212
O10 5 -0.042426 0.095732 0.600303 11.00000 0.02630 0.03327 =
0.02748 0.01006 0.00755 0.00673
AFIX 7
H10A 2 -0.052816 0.076051 0.685363 11.00000 -1.50000
H10B 2 0.017174 0.187022 0.599944 11.00000 -1.50000
AFIX 0
N1 4 0.214184 0.368803 0.252308 11.00000 0.01566 0.01768 =
0.01410 0.00374 0.00628 0.00299
O11 5 0.325150 0.027457 0.927749 10.50000 0.06872
O12 5 -0.017070 0.070535 0.892216 10.50000 0.07410
O13 5 0.236536 0.020547 0.918954 10.35000 0.04658
O14 5 0.099916 0.028675 0.899296 10.25000 0.10366
HKLF 4
REM a in P-1 P-1
REM wR2 = 0.0839, GooF = S = 1.039, Restrained GooF = 1.039 for all data
REM R1 = 0.0350 for 2245 Fo > 4sig(Fo) and 0.0432 for all 2619 data
REM 244 parameters refined using 0 restraints
END
WGHT 0.0350 1.7231
REM Highest difference peak 0.798, deepest hole -0.413, 1-sigma level 0.087
Q1 1 0.4228 -0.0053 0.9296 11.00000 0.05 0.80
Q2 1 0.3148 0.1379 0.9136 11.00000 0.05 0.76
Q3 1 0.1648 0.0156 0.9125 11.00000 0.05 0.67
Q4 1 0.0347 0.0426 0.8731 11.00000 0.05 0.65
Q5 1 -0.0686 0.0991 0.8959 11.00000 0.05 0.61
Q6 1 0.2886 0.0236 0.9336 11.00000 0.05 0.45
Q7 1 0.2765 0.5553 -0.0755 11.00000 0.05 0.36
Q8 1 0.2681 0.6622 0.2346 11.00000 0.05 0.33
Q9 1 -0.1485 0.1700 0.5595 11.00000 0.05 0.32
Q10 1 -0.3134 -0.1505 0.3799 11.00000 0.05 0.31
Q11 1 0.0000 0.0000 1.0000 10.50000 0.05 0.29
Q12 1 0.2354 0.5542 0.1579 11.00000 0.05 0.28
Q13 1 0.2329 -0.0632 0.8465 11.00000 0.05 0.28
Q14 1 0.3307 0.5830 0.5368 11.00000 0.05 0.26
Q15 1 0.6082 0.2275 0.3992 11.00000 0.05 0.26
Q16 1 0.2690 0.6626 0.1256 11.00000 0.05 0.26
Q17 1 0.3896 0.0981 0.3659 11.00000 0.05 0.25
Q18 1 0.3400 0.4431 -0.1286 11.00000 0.05 0.25
Q19 1 0.0190 0.2881 0.2773 11.00000 0.05 0.25
Q20 1 0.2475 0.7953 0.2936 11.00000 0.05 0.25
REM The information below was added by Olex2.
REM
REM R1 = 0.0350 for 2245 Fo > 4sig(Fo) and 0.0432 for all 6139 data
REM 244 parameters refined using n/a restraints
REM Highest difference peak 0.80, deepest hole -0.41
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0432
REM R1_gt = 0.0350
REM wR_ref = 0.0839
REM GOOF = 1.039
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 6139
REM Reflections_gt = 2245
REM Parameters = 244
REM Hole = -0.41
REM Peak = 0.80
REM Flack = n/a
;
_cod_data_source_file wm5615sup1.cif
_cod_data_source_block I
_cod_original_formula_sum 'C12 H14.20 Co2 N O11.60'
_cod_database_code 2243900
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.29415(6) 0.45959(5) 0.48240(5) 0.01675(15) Uani d 1 . .
O O5 0.0863(3) 0.3198(3) 0.4645(3) 0.0269(6) Uani d 1 . .
C C1 0.2786(4) 0.7012(4) 0.3125(4) 0.0166(8) Uani d 1 . .
O O7 0.4739(3) 0.3593(3) 0.4646(3) 0.0194(6) Uani d 1 . .
C C2 0.2925(4) 0.6185(4) 0.1820(4) 0.0163(8) Uani d 1 . .
Co Co2 -0.25268(6) 0.14862(5) 0.47212(5) 0.01611(15) Uani d 1 . .
O O2 0.3336(3) 0.8376(3) 0.3404(3) 0.0213(6) Uani d 1 . .
C C3 0.3371(5) 0.7042(4) 0.0822(4) 0.0209(8) Uani d 1 . .
H H3 0.362867 0.806555 0.103109 0.025 Uiso calc 1 . .
C C4 0.3438(5) 0.6402(4) -0.0464(4) 0.0208(8) Uani d 1 . .
H H4 0.376198 0.698823 -0.110146 0.025 Uiso calc 1 . .
C C5 0.3021(4) 0.4882(4) -0.0798(4) 0.0170(8) Uani d 1 . .
C C6 0.2603(4) 0.4025(4) 0.0199(4) 0.0185(8) Uani d 1 . .
H H6 0.232662 0.300415 -0.002608 0.022 Uiso calc 1 . .
O O9 -0.3388(3) -0.0735(3) 0.4106(3) 0.0273(6) Uani d 1 . .
H H9A -0.294396 -0.105535 0.348644 0.041 Uiso d 1 . .
H H9B -0.438376 -0.087425 0.364194 0.041 Uiso d 1 . .
C C7 0.2586(4) 0.4641(4) 0.1514(4) 0.0166(8) Uani d 1 . .
C C8 0.2993(4) 0.4154(4) -0.2221(4) 0.0203(8) Uani d 1 . .
O O8 0.5342(3) 0.1757(3) 0.3424(3) 0.0214(6) Uani d 1 . .
C C9 0.0396(4) 0.3315(4) 0.2165(4) 0.0203(8) Uani d 1 . .
H H9C -0.000542 0.253614 0.137501 0.024 Uiso calc 1 . .
H H9D -0.004209 0.417680 0.188115 0.024 Uiso calc 1 . .
C C10 -0.0098(4) 0.2809(4) 0.3444(4) 0.0194(8) Uani d 1 . .
O O4 0.3328(3) 0.5005(3) -0.3085(3) 0.0283(7) Uani d 1 . .
C C13 0.2808(4) 0.2309(4) 0.2585(4) 0.0195(8) Uani d 1 . .
H H13A 0.285691 0.196842 0.164707 0.023 Uiso calc 1 . .
H H13B 0.212473 0.154326 0.287781 0.023 Uiso calc 1 . .
C C12 0.4434(4) 0.2572(4) 0.3616(4) 0.0177(8) Uani d 1 . .
O O3 0.2624(4) 0.2777(3) -0.2452(3) 0.0328(7) Uani d 1 . .
O O6 -0.1453(3) 0.2040(3) 0.3200(3) 0.0242(6) Uani d 1 . .
O O1 0.2057(3) 0.6374(3) 0.3941(3) 0.0194(6) Uani d 1 . .
O O10 -0.0424(3) 0.0957(3) 0.6003(3) 0.0286(6) Uani d 1 . .
H H10A -0.052816 0.076051 0.685363 0.043 Uiso d 1 . .
H H10B 0.017174 0.187022 0.599944 0.043 Uiso d 1 . .
N N1 0.2142(3) 0.3688(3) 0.2523(3) 0.0153(6) Uani d 1 . .
O O11 0.3252(12) 0.0275(10) 0.9277(10) 0.069(2) Uiso d 0.5 . .
O O12 -0.0171(11) 0.0705(10) 0.8922(10) 0.074(2) Uiso d 0.5 . .
O O13 0.2365(15) 0.0205(11) 0.9190(11) 0.047(3) Uiso d 0.35 . .
O O14 0.100(3) 0.029(3) 0.899(3) 0.104(7) Uiso d 0.25 . .
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 0.0195(3) 0.0195(3) 0.0122(3) 0.0038(2) 0.0062(2) 0.00157(19)
O5 0.0250(16) 0.0349(16) 0.0172(14) -0.0055(13) 0.0071(12) 0.0012(12)
C1 0.0154(19) 0.0204(19) 0.0136(18) 0.0037(15) 0.0040(15) 0.0008(14)
O7 0.0190(14) 0.0198(13) 0.0172(13) 0.0035(11) 0.0026(11) -0.0023(10)
C2 0.016(2) 0.0189(18) 0.0141(18) 0.0026(15) 0.0051(15) 0.0004(14)
Co2 0.0175(3) 0.0160(3) 0.0165(3) 0.0032(2) 0.0082(2) 0.00012(19)
O2 0.0288(16) 0.0168(13) 0.0201(14) 0.0024(12) 0.0116(12) -0.0006(10)
C3 0.027(2) 0.0183(18) 0.0181(19) 0.0059(16) 0.0073(16) 0.0019(15)
C4 0.024(2) 0.025(2) 0.0160(19) 0.0061(17) 0.0090(16) 0.0060(15)
C5 0.0161(19) 0.0233(19) 0.0116(17) 0.0038(16) 0.0043(14) 0.0008(14)
C6 0.023(2) 0.0162(17) 0.0161(18) 0.0024(15) 0.0063(15) 0.0007(14)
O9 0.0234(16) 0.0212(14) 0.0379(17) 0.0016(12) 0.0137(13) -0.0051(12)
C7 0.016(2) 0.0223(19) 0.0122(18) 0.0034(16) 0.0061(15) 0.0028(14)
C8 0.021(2) 0.028(2) 0.0118(18) 0.0054(17) 0.0047(15) -0.0001(15)
O8 0.0198(14) 0.0211(13) 0.0235(14) 0.0074(12) 0.0054(11) -0.0018(11)
C9 0.014(2) 0.029(2) 0.0182(19) 0.0028(16) 0.0050(15) 0.0048(16)
C10 0.016(2) 0.0204(19) 0.023(2) 0.0044(16) 0.0073(16) 0.0028(15)
O4 0.0367(18) 0.0335(16) 0.0126(13) -0.0052(13) 0.0117(12) -0.0010(11)
C13 0.023(2) 0.0166(18) 0.0173(19) 0.0030(16) 0.0046(16) 0.0001(14)
C12 0.021(2) 0.0157(18) 0.0188(19) 0.0019(16) 0.0095(16) 0.0052(15)
O3 0.055(2) 0.0272(16) 0.0197(15) 0.0098(14) 0.0167(14) -0.0012(12)
O6 0.0177(15) 0.0345(15) 0.0207(14) 0.0010(12) 0.0085(11) 0.0043(12)
O1 0.0217(14) 0.0209(13) 0.0174(13) 0.0021(11) 0.0107(11) -0.0001(10)
O10 0.0263(16) 0.0333(16) 0.0275(15) 0.0067(13) 0.0076(12) 0.0101(12)
N1 0.0157(16) 0.0177(15) 0.0141(15) 0.0030(13) 0.0063(12) 0.0037(12)
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_
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11 -3 -5
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11 -2 -7
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11 -2 -6
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11 -2 -4
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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
O5 Co1 O7 . 2_666 170.67(10) ?
O5 Co1 O1 . . 99.02(11) ?
O5 Co1 N1 . . 76.91(11) ?
O7 Co1 O5 . . 115.34(11) ?
O7 Co1 O7 . 2_666 71.31(11) ?
O7 Co1 O1 . . 133.46(10) ?
O7 Co1 N1 . . 78.36(10) ?
O4 Co1 O5 1_556 . 91.10(11) ?
O4 Co1 O7 1_556 2_666 80.73(10) ?
O4 Co1 O7 1_556 . 103.42(11) ?
O4 Co1 O1 1_556 . 106.43(11) ?
O4 Co1 N1 1_556 . 167.23(11) ?
O1 Co1 O7 . 2_666 79.19(9) ?
O1 Co1 N1 . . 80.14(10) ?
N1 Co1 O7 . 2_666 111.56(10) ?
C10 O5 Co1 . . 119.4(2) ?
O2 C1 C2 . . 119.7(3) ?
O2 C1 O1 . . 118.9(3) ?
O1 C1 C2 . . 121.4(3) ?
Co1 O7 Co1 . 2_666 108.69(10) ?
C12 O7 Co1 . 2_666 120.4(2) ?
C12 O7 Co1 . . 116.8(2) ?
C3 C2 C1 . . 116.4(3) ?
C3 C2 C7 . . 118.8(3) ?
C7 C2 C1 . . 124.8(3) ?
O2 Co2 O1 2_566 2_566 59.97(9) ?
O9 Co2 O2 . 2_566 96.68(10) ?
O9 Co2 O8 . 1_455 84.76(11) ?
O9 Co2 O1 . 2_566 156.66(10) ?
O9 Co2 O10 . . 89.06(11) ?
O8 Co2 O2 1_455 2_566 92.24(10) ?
O8 Co2 O1 1_455 2_566 95.29(10) ?
O8 Co2 O10 1_455 . 173.82(11) ?
O6 Co2 O2 . 2_566 161.71(11) ?
O6 Co2 O9 . . 101.55(11) ?
O6 Co2 O8 . 1_455 90.90(11) ?
O6 Co2 O1 . 2_566 101.79(10) ?
O6 Co2 O10 . . 90.63(11) ?
O10 Co2 O2 . 2_566 88.17(11) ?
O10 Co2 O1 . 2_566 90.26(10) ?
C1 O2 Co2 . 2_566 92.0(2) ?
C2 C3 H3 . . 119.3 ?
C4 C3 C2 . . 121.5(3) ?
C4 C3 H3 . . 119.3 ?
C3 C4 H4 . . 120.2 ?
C3 C4 C5 . . 119.7(3) ?
C5 C4 H4 . . 120.2 ?
C4 C5 C6 . . 119.0(3) ?
C4 C5 C8 . . 121.1(3) ?
C6 C5 C8 . . 119.9(3) ?
C5 C6 H6 . . 118.9 ?
C7 C6 C5 . . 122.2(3) ?
C7 C6 H6 . . 118.9 ?
Co2 O9 H9A . . 109.7 ?
Co2 O9 H9B . . 109.8 ?
H9A O9 H9B . . 104.3 ?
C2 C7 N1 . . 121.3(3) ?
C6 C7 C2 . . 118.7(3) ?
C6 C7 N1 . . 119.9(3) ?
O4 C8 C5 . . 116.2(3) ?
O3 C8 C5 . . 118.0(3) ?
O3 C8 O4 . . 125.8(3) ?
C12 O8 Co2 . 1_655 130.6(2) ?
H9C C9 H9D . . 108.2 ?
C10 C9 H9C . . 109.6 ?
C10 C9 H9D . . 109.6 ?
N1 C9 H9C . . 109.6 ?
N1 C9 H9D . . 109.6 ?
N1 C9 C10 . . 110.1(3) ?
O5 C10 C9 . . 117.6(3) ?
O5 C10 O6 . . 125.6(3) ?
O6 C10 C9 . . 116.8(3) ?
C8 O4 Co1 . 1_554 129.3(2) ?
H13A C13 H13B . . 108.0 ?
C12 C13 H13A . . 109.4 ?
C12 C13 H13B . . 109.4 ?
N1 C13 H13A . . 109.4 ?
N1 C13 H13B . . 109.4 ?
N1 C13 C12 . . 111.1(3) ?
O7 C12 C13 . . 116.7(3) ?
O8 C12 O7 . . 125.3(3) ?
O8 C12 C13 . . 117.9(3) ?
C10 O6 Co2 . . 124.7(2) ?
Co1 O1 Co2 . 2_566 119.35(12) ?
C1 O1 Co1 . . 115.4(2) ?
C1 O1 Co2 . 2_566 89.1(2) ?
Co2 O10 H10A . . 110.5 ?
Co2 O10 H10B . . 93.8 ?
H10A O10 H10B . . 114.8 ?
C7 N1 Co1 . . 117.5(2) ?
C7 N1 C9 . . 109.1(3) ?
C7 N1 C13 . . 113.8(3) ?
C9 N1 Co1 . . 105.0(2) ?
C9 N1 C13 . . 110.2(3) ?
C13 N1 Co1 . . 100.6(2) ?
O11 O13 O14 . . 171(2) ?
O12 O14 O13 . . 164(2) ?
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 O5 . 2.049(3) y
Co1 O7 . 2.033(3) y
Co1 O7 2_666 2.362(3) y
Co1 O4 1_556 1.992(3) y
Co1 O1 . 2.083(3) y
Co1 N1 . 2.241(3) y
O5 C10 . 1.252(5) ?
C1 C2 . 1.495(5) ?
C1 O2 . 1.258(4) ?
C1 O1 . 1.281(4) ?
O7 C12 . 1.276(4) ?
C2 C3 . 1.401(5) ?
C2 C7 . 1.403(5) ?
Co2 O2 2_566 2.161(2) y
Co2 O9 . 2.057(3) y
Co2 O8 1_455 2.065(3) y
Co2 O6 . 2.038(3) y
Co2 O1 2_566 2.212(2) y
Co2 O10 . 2.126(3) y
C3 H3 . 0.9300 ?
C3 C4 . 1.381(5) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.384(5) ?
C5 C6 . 1.391(5) ?
C5 C8 . 1.504(5) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.383(5) ?
O9 H9A . 0.8744 ?
O9 H9B . 0.8742 ?
C7 N1 . 1.461(4) ?
C8 O4 . 1.258(5) ?
C8 O3 . 1.249(5) ?
O8 C12 . 1.240(4) ?
C9 H9C . 0.9700 ?
C9 H9D . 0.9700 ?
C9 C10 . 1.521(5) ?
C9 N1 . 1.491(5) ?
C10 O6 . 1.259(5) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C13 C12 . 1.512(5) ?
C13 N1 . 1.492(5) ?
O10 H10A . 0.8942 ?
O10 H10B . 0.9225 ?
O11 O13 . 0.771(12) ?
O12 O14 . 1.17(3) ?
O13 O14 . 1.21(3) ?
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
O9 H9A O3 2 0.87 1.93 2.701(4) 145.7 yes
O9 H9B O2 1_445 0.87 2.00 2.809(4) 153.2 yes
O10 H10A O12 . 0.89 1.98 2.849(10) 163.7 yes
O10 H10B O5 . 0.92 2.02 2.798(4) 140.9 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co1 O5 C10 C9 . . . . 4.5(4) ?
Co1 O5 C10 O6 . . . . -174.9(3) ?
Co1 O7 C12 O8 2_666 . . . 51.6(4) ?
Co1 O7 C12 O8 . . . . -173.0(3) ?
Co1 O7 C12 C13 . . . . 4.5(4) ?
Co1 O7 C12 C13 2_666 . . . -130.8(3) ?
O5 C10 O6 Co2 . . . . 9.2(5) ?
C1 C2 C3 C4 . . . . -175.7(3) ?
C1 C2 C7 C6 . . . . 173.2(3) ?
C1 C2 C7 N1 . . . . -3.7(6) ?
C2 C1 O2 Co2 . . . 2_566 178.1(3) ?
C2 C1 O1 Co1 . . . . 59.6(4) ?
C2 C1 O1 Co2 . . . 2_566 -178.0(3) ?
C2 C3 C4 C5 . . . . 1.6(6) ?
C2 C7 N1 Co1 . . . . -24.7(4) ?
C2 C7 N1 C9 . . . . 94.7(4) ?
C2 C7 N1 C13 . . . . -141.8(3) ?
Co2 O8 C12 O7 1_655 . . . 9.3(5) ?
Co2 O8 C12 C13 1_655 . . . -168.3(2) ?
O2 C1 C2 C3 . . . . -13.0(5) ?
O2 C1 C2 C7 . . . . 169.5(3) ?
O2 C1 O1 Co1 . . . . -123.4(3) ?
O2 C1 O1 Co2 . . . 2_566 -1.0(3) ?
C3 C2 C7 C6 . . . . -4.3(5) ?
C3 C2 C7 N1 . . . . 178.9(3) ?
C3 C4 C5 C6 . . . . -2.6(6) ?
C3 C4 C5 C8 . . . . 176.6(3) ?
C4 C5 C6 C7 . . . . 0.2(6) ?
C4 C5 C8 O4 . . . . -1.8(5) ?
C4 C5 C8 O3 . . . . 179.1(4) ?
C5 C6 C7 C2 . . . . 3.3(6) ?
C5 C6 C7 N1 . . . . -179.8(3) ?
C5 C8 O4 Co1 . . . 1_554 -163.4(2) ?
C6 C5 C8 O4 . . . . 177.4(4) ?
C6 C5 C8 O3 . . . . -1.7(5) ?
C6 C7 N1 Co1 . . . . 158.5(3) ?
C6 C7 N1 C9 . . . . -82.2(4) ?
C6 C7 N1 C13 . . . . 41.4(5) ?
C7 C2 C3 C4 . . . . 1.9(6) ?
C8 C5 C6 C7 . . . . -179.0(3) ?
C9 C10 O6 Co2 . . . . -170.2(2) ?
C10 C9 N1 Co1 . . . . -33.2(3) ?
C10 C9 N1 C7 . . . . -160.1(3) ?
C10 C9 N1 C13 . . . . 74.3(4) ?
C12 C13 N1 Co1 . . . . -40.3(3) ?
C12 C13 N1 C7 . . . . 86.3(4) ?
C12 C13 N1 C9 . . . . -150.7(3) ?
O3 C8 O4 Co1 . . . 1_554 15.5(6) ?
O1 C1 C2 C3 . . . . 164.0(3) ?
O1 C1 C2 C7 . . . . -13.6(6) ?
O1 C1 O2 Co2 . . . 2_566 1.1(3) ?
N1 C9 C10 O5 . . . . 22.0(5) ?
N1 C9 C10 O6 . . . . -158.6(3) ?
N1 C13 C12 O7 . . . . 27.9(4) ?
N1 C13 C12 O8 . . . . -154.3(3) ?