#------------------------------------------------------------------------------
#$Date: 2021-08-21 04:57:52 +0300 (Sat, 21 Aug 2021) $
#$Revision: 268159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243902.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_2243902
loop_
_publ_author_name
'Ma, Jie'
'Zhang, Wen-Zhi'
'Xiong, Jie'
'Yan, Chun-Yan'
_publ_section_title
;
Synthesis and crystal structure of
catena-poly[[hexaaqua{\m~3~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)]
pentahydrate] containing water tapes and pentamers
;
_journal_coeditor_code CQ2045
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989021008343
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Co2 (C12 H7 N O8) (H2 O)6], 5H2 O'
_chemical_formula_moiety 'C12 H19 Co2 N O14, 5 H2 O'
_chemical_formula_sum 'C12 H29 Co2 N O19'
_chemical_formula_weight 609.22
_chemical_name_systematic
'catena-Poly[[hexaaqua{\m~3~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] pentahydrate]'
_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 64.882(5)
_cell_angle_beta 71.276(7)
_cell_angle_gamma 86.692(8)
_cell_formula_units_Z 2
_cell_length_a 9.7653(15)
_cell_length_b 11.725(2)
_cell_length_c 11.8191(15)
_cell_measurement_reflns_used 3650
_cell_measurement_temperature 293.15
_cell_measurement_theta_max 27.4932
_cell_measurement_theta_min 2.0145
_cell_volume 1155.6(3)
_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
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature 293.15
_diffrn_detector CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device 'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_device_type 'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method CCD_Profile_fitting
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0292
_diffrn_reflns_av_unetI/netI 0.0406
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 10193
_diffrn_reflns_theta_full 24.999
_diffrn_reflns_theta_max 24.999
_diffrn_reflns_theta_min 2.106
_diffrn_source 'Sealed Tube'
_diffrn_source_current 24.0
_diffrn_source_power 1.2
_diffrn_source_voltage 50.0
_exptl_absorpt_coefficient_mu 1.525
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.8436
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2008)
;
_exptl_crystal_colour 'clear light red'
_exptl_crystal_density_diffrn 1.751
_exptl_crystal_description block
_exptl_crystal_F_000 628
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.2
_refine_diff_density_max 0.966
_refine_diff_density_min -0.446
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.018
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 348
_refine_ls_number_reflns 4052
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.019
_refine_ls_R_factor_all 0.0307
_refine_ls_R_factor_gt 0.0268
_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^)+(0.0373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0673
_refine_ls_wR_factor_ref 0.0685
_reflns_number_gt 3498
_reflns_number_total 4052
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL a in P-1
a.res
created by SHELXL-2018/3 at 18:38:49 on 15-Feb-2021
REM a in P-1
REM 135 parameters refined using 0 restraints
REM Highest difference peak 3.181, deepest hole -1.858, 1-sigma level 0.174
REM 339 parameters refined using 0 restraints
REM Highest difference peak 1.192, deepest hole -0.487, 1-sigma level 0.091
CELL 0.71073 9.7653 11.7251 11.8191 64.882 71.276 86.692
ZERR 2 0.0015 0.002 0.0015 0.005 0.007 0.008
LATT 1
SFAC C H Co N O
UNIT 24 58 4 2 38
EQIV $1 2-X,1-Y,1-Z
EQIV $2 1-X,-Y,2-Z
EQIV $3 1-X,1-Y,1-Z
EQIV $4 +X,+Y,1+Z
EQIV $5 -1+X,+Y,+Z
EQIV $6 1-X,2-Y,1-Z
EQIV $7 +X,-1+Y,1+Z
EQIV $8 -1+X,+Y,1+Z
EQIV $9 1+X,+Y,+Z
EQIV $10 2-X,2-Y,-Z
EQIV $11 2-X,2-Y,1-Z
SADI Co2 H9a Co2 H9b
SADI Co3 H10a Co3 H10b
L.S. 20
PLAN 20
SIZE 0.2 0.2 0.2
TEMP 20
CONF
HTAB O14 O1_$1
HTAB O14 O19
HTAB O9 O6_$10
HTAB O9 O15_$11
HTAB O13 O1_$2
HTAB O13 O5_$3
HTAB O18 O5_$4
HTAB O18 O7_$1
HTAB O15 O19
HTAB O15 O16
HTAB O15 O16A
HTAB O11 O1_$3
HTAB O11 O15_$5
HTAB O10 O4
HTAB O10 O17_$6
HTAB O12 O6_$7
HTAB O12 O8_$1
HTAB O19 O18
HTAB O19 O11_$6
HTAB O17 O7_$8
HTAB O17 O18
HTAB O16A O17_$9
GRID
MORE -1
BOND $H
fmap 2
acta
MERG 2
OMIT -2 50
OMIT 0 0 1
OMIT -1 1 0
OMIT 0 2 1
OMIT -1 3 1
OMIT 0 5 4
REM
REM
REM
WGHT 0.037300
FVAR 0.36529 0.70404
CO1 3 0.500000 0.000000 1.000000 10.50000 0.00941 0.00717 =
0.00881 -0.00093 0.00000 -0.00013
O1 5 0.715064 0.162819 0.671220 11.00000 0.01274 0.00803 =
0.01135 -0.00366 -0.00136 0.00069
C1 1 0.653411 0.367541 0.658590 11.00000 0.00821 0.00804 =
0.01187 -0.00239 -0.00447 0.00000
CO2 3 0.929136 0.817878 0.254266 11.00000 0.00941 0.00736 =
0.00848 -0.00260 -0.00072 -0.00012
O2 5 0.535989 0.177465 0.839181 11.00000 0.01187 0.00741 =
0.00981 0.00077 0.00209 -0.00056
C2 1 0.737377 0.431930 0.526286 11.00000 0.00974 0.01011 =
0.00983 -0.00536 -0.00274 0.00210
AFIX 43
H2 2 0.787693 0.385882 0.481028 11.00000 -1.20000
AFIX 0
CO3 3 0.500000 1.000000 0.500000 10.50000 0.01052 0.00743 =
0.00959 -0.00311 -0.00197 0.00172
O3 5 0.538862 0.810353 0.529324 11.00000 0.01352 0.00973 =
0.01364 -0.00434 0.00134 0.00302
O14 5 0.995805 0.763394 0.421091 11.00000 0.01106 0.01971 =
0.01388 -0.00793 -0.00176 -0.00058
AFIX 7
H14A 2 1.084005 0.796585 0.396511 11.00000 -1.50000
H14B 2 0.943474 0.796773 0.472202 11.00000 -1.50000
AFIX 0
C3 1 0.748351 0.562727 0.459797 11.00000 0.00733 0.00986 =
0.00804 -0.00244 -0.00190 -0.00087
O4 5 0.728953 0.845451 0.351781 11.00000 0.01350 0.00864 =
0.01371 0.00005 0.00295 0.00239
AFIX 6
O9 5 1.001999 1.003417 0.174720 11.00000 0.03359 0.00857 =
0.01129 -0.00358 0.00395 -0.00636
H9A 2 0.971354 1.053917 0.212391 11.00000 -1.50000
H9B 2 1.039011 1.053478 0.090961 11.00000 -1.50000
AFIX 0
C4 1 0.663559 0.632550 0.525443 11.00000 0.00900 0.00848 =
0.01134 -0.00320 -0.00382 -0.00079
O5 5 0.783501 0.738385 0.005221 11.00000 0.02306 0.01422 =
0.01332 -0.00537 -0.00902 0.00201
C5 1 0.586260 0.566728 0.659891 11.00000 0.00938 0.01203 =
0.01381 -0.00762 -0.00253 0.00114
AFIX 43
H5 2 0.535647 0.611872 0.706117 11.00000 -1.20000
AFIX 0
O6 5 0.866269 0.846117 0.089387 11.00000 0.01633 0.00891 =
0.01099 -0.00199 -0.00446 -0.00112
C6 1 0.582184 0.437047 0.726777 11.00000 0.00940 0.01237 =
0.00755 -0.00182 -0.00051 -0.00251
AFIX 43
H6 2 0.532011 0.396404 0.817033 11.00000 -1.20000
AFIX 0
O7 5 1.193061 0.598548 0.112839 11.00000 0.01542 0.01613 =
0.01838 -0.00798 0.00332 0.00185
O13 5 0.366277 0.075729 1.122981 11.00000 0.01480 0.00929 =
0.01173 -0.00124 -0.00224 0.00093
AFIX 7
H13A 2 0.305886 0.121648 1.085472 11.00000 -1.50000
H13B 2 0.310559 0.014679 1.194882 11.00000 -1.50000
AFIX 0
C7 1 0.634245 0.224448 0.728218 11.00000 0.00934 0.00897 =
0.01209 -0.00220 -0.00637 0.00089
AFIX 6
O18 5 0.692739 0.624045 0.877578 11.00000 0.02736 0.01591 =
0.02833 -0.01306 -0.01337 0.00556
H18A 2 0.722316 0.639556 0.932159 11.00000 -1.50000
H18B 2 0.730870 0.554995 0.878060 11.00000 -1.50000
AFIX 0
O8 5 1.115924 0.759711 0.160993 11.00000 0.01033 0.01004 =
0.01329 -0.00402 0.00008 -0.00012
C8 1 0.643991 0.772741 0.463844 11.00000 0.01006 0.01037 =
0.01215 -0.00606 -0.00560 0.00114
C9 1 0.973984 0.558415 0.291762 11.00000 0.01261 0.01051 =
0.01196 -0.00454 -0.00230 0.00243
AFIX 23
H9C 2 0.950428 0.492589 0.270057 11.00000 -1.20000
H9D 2 1.001629 0.517939 0.370768 11.00000 -1.20000
AFIX 0
C10 1 1.103626 0.645916 0.177687 11.00000 0.00948 0.01194 =
0.01037 -0.00319 -0.00508 0.00294
AFIX 6
O15 5 1.075877 0.859716 0.683166 11.00000 0.01642 0.02213 =
0.02404 -0.01384 -0.00391 -0.00020
H15A 2 0.999917 0.839996 0.669056 11.00000 -1.50000
H15B 2 1.116676 0.789336 0.707557 11.00000 -1.50000
AFIX 0
C11 1 0.756445 0.635284 0.233711 11.00000 0.01044 0.01313 =
0.01270 -0.00492 -0.00313 -0.00100
AFIX 23
H11A 2 0.655783 0.642055 0.277716 11.00000 -1.20000
H11B 2 0.760380 0.557885 0.222209 11.00000 -1.20000
AFIX 0
C12 1 0.807792 0.746431 0.098461 11.00000 0.00734 0.01298 =
0.01359 -0.00599 -0.00393 0.00510
O11 5 0.305003 0.977255 0.464127 11.00000 0.01347 0.01413 =
0.01463 -0.00778 -0.00268 0.00062
AFIX 7
H11C 2 0.236723 0.937054 0.539337 11.00000 -1.50000
H11D 2 0.317123 0.927325 0.425117 11.00000 -1.50000
AFIX 6
O10 5 0.608552 1.071311 0.303378 11.00000 0.02571 0.01353 =
0.01179 -0.00580 -0.00172 0.00761
H10A 2 0.585872 1.133580 0.240798 11.00000 -1.50000
H10B 2 0.655576 1.024557 0.265690 11.00000 -1.50000
AFIX 0
N1 4 0.842046 0.625578 0.320629 11.00000 0.00803 0.00856 =
0.00614 -0.00116 -0.00013 0.00073
O12 5 0.681183 0.045415 1.040346 11.00000 0.01162 0.01031 =
0.01387 -0.00191 -0.00091 0.00011
AFIX 7
H12A 2 0.733414 0.111214 0.971905 11.00000 -1.50000
H12B 2 0.738442 -0.015215 1.048118 11.00000 -1.50000
AFIX 6
O19 5 0.836771 0.807779 0.633992 11.00000 0.01785 0.02061 =
0.01853 -0.00866 -0.00645 0.00594
H19A 2 0.786359 0.749532 0.710713 11.00000 -1.50000
H19B 2 0.779773 0.868110 0.616878 11.00000 -1.50000
AFIX 6
O17 5 0.414014 0.698924 0.881223 11.00000 0.02539 0.03262 =
0.01457 -0.00296 -0.00088 0.00766
H17A 2 0.353610 0.681177 0.960127 11.00000 -1.50000
H17B 2 0.496366 0.676069 0.893476 11.00000 -1.50000
AFIX 6
PART 1
O16 5 1.254249 0.673173 0.721321 21.00000 0.02887 0.01942 =
0.02508 -0.00950 -0.00165 -0.00112
H16A 2 1.279312 0.667157 0.787902 21.00000 -1.50000
H16B 2 1.332880 0.705061 0.653351 21.00000 -1.50000
AFIX 6
PART 2
O16A 5 1.165883 0.628485 0.838277 -21.00000 0.05878 0.03262 =
0.07368 -0.02869 -0.04394 0.01760
H16C 2 1.210697 0.664527 0.869032 -21.00000 -1.50000
H16D 2 1.117075 0.561697 0.907255 -21.00000 -1.50000
AFIX 0
HKLF 4
REM a in P-1
REM wR2 = 0.0685, GooF = S = 1.018, Restrained GooF = 1.019 for all data
REM R1 = 0.0268 for 3498 Fo > 4sig(Fo) and 0.0307 for all 4052 data
REM 348 parameters refined using 2 restraints
END
WGHT 0.0373 0.0000
REM Highest difference peak 0.966, deepest hole -0.446, 1-sigma level 0.076
Q1 1 1.1169 0.4886 0.9842 11.00000 0.05 0.97
Q2 1 0.4576 0.7568 0.9004 11.00000 0.05 0.84
Q3 1 0.6346 0.3057 0.6865 11.00000 0.05 0.40
Q4 1 1.0435 0.5728 0.9412 11.00000 0.05 0.35
Q5 1 1.0038 0.8006 0.3944 11.00000 0.05 0.33
Q6 1 0.6093 0.4001 0.6846 11.00000 0.05 0.32
Q7 1 0.7598 0.4033 0.4954 11.00000 0.05 0.31
Q8 1 0.8167 0.6195 0.3571 11.00000 0.05 0.30
Q9 1 0.3639 0.0386 1.1603 11.00000 0.05 0.30
Q10 1 0.6867 0.5963 0.4824 11.00000 0.05 0.28
Q11 1 0.5876 0.1781 0.8124 11.00000 0.05 0.28
Q12 1 0.6051 0.5047 0.6849 11.00000 0.05 0.28
Q13 1 0.5811 0.8164 0.5032 11.00000 0.05 0.27
Q14 1 0.6719 0.3979 0.5852 11.00000 0.05 0.27
Q15 1 1.0737 0.8146 0.7185 11.00000 0.05 0.27
Q16 1 0.6542 0.6910 0.4801 11.00000 0.05 0.26
Q17 1 0.3182 0.1406 1.1189 11.00000 0.05 0.26
Q18 1 0.7248 0.1247 0.6807 11.00000 0.05 0.25
Q19 1 0.6938 0.9252 0.2882 11.00000 0.05 0.25
Q20 1 1.1114 0.7890 0.1231 11.00000 0.05 0.24
REM The information below was added by Olex2.
REM
REM R1 = 0.0268 for 3498 Fo > 4sig(Fo) and 0.0307 for all 12501 data
REM 348 parameters refined using n/a restraints
REM Highest difference peak 0.97, deepest hole -0.45
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0307
REM R1_gt = 0.0268
REM wR_ref = 0.0685
REM GOOF = 1.018
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 12501
REM Reflections_gt = 3498
REM Parameters = 348
REM Hole = -0.45
REM Peak = 0.97
REM Flack = n/a
;
_cod_data_source_file cq2045sup1.cif
_cod_data_source_block I
_cod_database_code 2243902
_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 0.750
_shelx_estimated_absorpt_t_max 0.750
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 0.500000 0.000000 1.000000 0.01013(11) Uani d 1 . .
O O1 0.71506(15) 0.16282(13) 0.67122(14) 0.0116(3) Uani d 1 . .
C C1 0.6534(2) 0.36754(19) 0.6586(2) 0.0097(4) Uani d 1 . .
Co Co2 0.92914(3) 0.81788(3) 0.25427(3) 0.00926(9) Uani d 1 . .
O O2 0.53599(15) 0.17746(13) 0.83918(14) 0.0128(3) Uani d 1 . .
C C2 0.7374(2) 0.43193(19) 0.5263(2) 0.0097(4) Uani d 1 . .
H H2 0.787693 0.385882 0.481028 0.012 Uiso calc 1 . .
Co Co3 0.500000 1.000000 0.500000 0.00977(11) Uani d 1 . .
O O3 0.53886(16) 0.81035(13) 0.52932(14) 0.0142(3) Uani d 1 . .
O O14 0.99581(16) 0.76339(14) 0.42109(14) 0.0152(3) Uani d 1 . .
H H14A 1.084005 0.796585 0.396511 0.023 Uiso d 1 . .
H H14B 0.943474 0.796773 0.472202 0.023 Uiso d 1 . .
C C3 0.7484(2) 0.56273(19) 0.4598(2) 0.0090(4) Uani d 1 . .
O O4 0.72895(16) 0.84545(13) 0.35178(15) 0.0158(3) Uani d 1 . .
O O9 1.00200(19) 1.00342(14) 0.17472(15) 0.0207(4) Uani d 1 . .
H H9A 0.971354 1.053917 0.212391 0.031 Uiso d 1 . .
H H9B 1.039011 1.053478 0.090961 0.031 Uiso d 1 . .
C C4 0.6636(2) 0.63255(19) 0.5254(2) 0.0098(4) Uani d 1 . .
O O5 0.78350(17) 0.73838(14) 0.00522(15) 0.0163(3) Uani d 1 . .
C C5 0.5863(2) 0.5667(2) 0.6599(2) 0.0113(5) Uani d 1 . .
H H5 0.535647 0.611872 0.706117 0.014 Uiso calc 1 . .
O O6 0.86627(16) 0.84612(13) 0.08939(14) 0.0128(3) Uani d 1 . .
C C6 0.5822(2) 0.43705(19) 0.7268(2) 0.0111(5) Uani d 1 . .
H H6 0.532011 0.396404 0.817033 0.013 Uiso calc 1 . .
O O7 1.19306(16) 0.59855(14) 0.11284(15) 0.0188(4) Uani d 1 . .
O O13 0.36628(16) 0.07573(13) 1.12298(15) 0.0137(3) Uani d 1 . .
H H13A 0.305886 0.121648 1.085472 0.021 Uiso d 1 . .
H H13B 0.310559 0.014679 1.194882 0.021 Uiso d 1 . .
C C7 0.6342(2) 0.22445(19) 0.7282(2) 0.0102(5) Uani d 1 . .
O O18 0.69274(18) 0.62405(15) 0.87758(17) 0.0216(4) Uani d 1 . .
H H18A 0.722316 0.639556 0.932159 0.032 Uiso d 1 . .
H H18B 0.730870 0.554995 0.878060 0.032 Uiso d 1 . .
O O8 1.11592(15) 0.75971(13) 0.16099(14) 0.0126(3) Uani d 1 . .
C C8 0.6440(2) 0.77274(19) 0.4638(2) 0.0099(5) Uani d 1 . .
C C9 0.9740(2) 0.55842(19) 0.2918(2) 0.0123(5) Uani d 1 . .
H H9C 0.950428 0.492589 0.270057 0.015 Uiso calc 1 . .
H H9D 1.001629 0.517939 0.370768 0.015 Uiso calc 1 . .
C C10 1.1036(2) 0.6459(2) 0.1777(2) 0.0108(5) Uani d 1 . .
O O15 1.07588(17) 0.85972(15) 0.68317(17) 0.0201(4) Uani d 1 . .
H H15A 0.999917 0.839996 0.669056 0.030 Uiso d 1 . .
H H15B 1.116676 0.789336 0.707557 0.030 Uiso d 1 . .
C C11 0.7564(2) 0.6353(2) 0.2337(2) 0.0124(5) Uani d 1 . .
H H11A 0.655783 0.642055 0.277716 0.015 Uiso calc 1 . .
H H11B 0.760380 0.557885 0.222209 0.015 Uiso calc 1 . .
C C12 0.8078(2) 0.74643(19) 0.0985(2) 0.0113(5) Uani d 1 . .
O O11 0.30500(16) 0.97725(13) 0.46413(15) 0.0140(3) Uani d 1 . .
H H11C 0.236723 0.937054 0.539337 0.021 Uiso d 1 . .
H H11D 0.317123 0.927325 0.425117 0.021 Uiso d 1 . .
O O10 0.60855(18) 1.07131(14) 0.30338(15) 0.0183(4) Uani d 1 . .
H H10A 0.585872 1.133580 0.240798 0.027 Uiso d 1 . .
H H10B 0.655576 1.024557 0.265690 0.027 Uiso d 1 . .
N N1 0.84205(18) 0.62558(16) 0.32063(17) 0.0089(4) Uani d 1 . .
O O12 0.68118(15) 0.04542(14) 1.04035(14) 0.0140(3) Uani d 1 . .
H H12A 0.733414 0.111214 0.971905 0.021 Uiso d 1 . .
H H12B 0.738442 -0.015215 1.048118 0.021 Uiso d 1 . .
O O19 0.83677(17) 0.80778(15) 0.63399(16) 0.0190(4) Uani d 1 . .
H H19A 0.786359 0.749532 0.710713 0.028 Uiso d 1 . .
H H19B 0.779773 0.868110 0.616878 0.028 Uiso d 1 . .
O O17 0.41401(19) 0.69892(17) 0.88122(16) 0.0286(4) Uani d 1 . .
H H17A 0.353610 0.681177 0.960127 0.043 Uiso d 1 . .
H H17B 0.496366 0.676069 0.893476 0.043 Uiso d 1 . .
O O16 1.2542(3) 0.6732(2) 0.7213(3) 0.0262(8) Uani d 0.704(5) A 1
H H16A 1.279312 0.667157 0.787902 0.039 Uiso d 0.704(5) A 1
H H16B 1.332880 0.705061 0.653351 0.039 Uiso d 0.704(5) A 1
O O16A 1.1659(10) 0.6285(7) 0.8383(9) 0.048(3) Uani d 0.296(5) A 2
H H16C 1.210697 0.664527 0.869032 0.071 Uiso d 0.296(5) A 2
H H16D 1.117075 0.561697 0.907255 0.071 Uiso d 0.296(5) A 2
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 0.0094(2) 0.0072(2) 0.0088(2) -0.00013(16) 0.00000(18) -0.00093(17)
O1 0.0127(8) 0.0080(7) 0.0114(8) 0.0007(6) -0.0014(7) -0.0037(6)
C1 0.0082(11) 0.0080(11) 0.0119(11) 0.0000(8) -0.0045(9) -0.0024(9)
Co2 0.00941(17) 0.00736(16) 0.00848(16) -0.00012(12) -0.00072(13) -0.00260(12)
O2 0.0119(8) 0.0074(8) 0.0098(8) -0.0006(6) 0.0021(7) 0.0008(6)
C2 0.0097(11) 0.0101(11) 0.0098(11) 0.0021(9) -0.0027(9) -0.0054(9)
Co3 0.0105(2) 0.0074(2) 0.0096(2) 0.00172(16) -0.00197(18) -0.00311(17)
O3 0.0135(8) 0.0097(8) 0.0136(8) 0.0030(6) 0.0013(7) -0.0043(7)
O14 0.0111(8) 0.0197(8) 0.0139(8) -0.0006(7) -0.0018(7) -0.0079(7)
C3 0.0073(11) 0.0099(11) 0.0080(11) -0.0009(8) -0.0019(9) -0.0024(9)
O4 0.0135(8) 0.0086(8) 0.0137(8) 0.0024(6) 0.0030(7) 0.0000(7)
O9 0.0336(10) 0.0086(8) 0.0113(8) -0.0064(7) 0.0039(8) -0.0036(7)
C4 0.0090(11) 0.0085(11) 0.0113(11) -0.0008(8) -0.0038(9) -0.0032(9)
O5 0.0231(9) 0.0142(8) 0.0133(8) 0.0020(7) -0.0090(7) -0.0054(7)
C5 0.0094(11) 0.0120(11) 0.0138(11) 0.0011(9) -0.0025(9) -0.0076(9)
O6 0.0163(8) 0.0089(8) 0.0110(8) -0.0011(6) -0.0045(7) -0.0020(6)
C6 0.0094(11) 0.0124(11) 0.0075(11) -0.0025(9) -0.0005(9) -0.0018(9)
O7 0.0154(9) 0.0161(8) 0.0184(9) 0.0019(7) 0.0033(7) -0.0080(7)
O13 0.0148(8) 0.0093(8) 0.0117(8) 0.0009(6) -0.0022(7) -0.0012(6)
C7 0.0093(11) 0.0090(11) 0.0121(11) 0.0009(9) -0.0064(10) -0.0022(9)
O18 0.0274(10) 0.0159(9) 0.0283(10) 0.0056(7) -0.0134(8) -0.0131(8)
O8 0.0103(8) 0.0100(8) 0.0133(8) -0.0001(6) 0.0001(7) -0.0040(6)
C8 0.0101(11) 0.0104(11) 0.0122(11) 0.0011(9) -0.0056(10) -0.0061(9)
C9 0.0126(12) 0.0105(11) 0.0120(11) 0.0024(9) -0.0023(10) -0.0045(9)
C10 0.0095(11) 0.0119(11) 0.0104(11) 0.0029(9) -0.0051(9) -0.0032(9)
O15 0.0164(9) 0.0221(9) 0.0240(9) -0.0002(7) -0.0039(8) -0.0138(8)
C11 0.0104(11) 0.0131(11) 0.0127(11) -0.0010(9) -0.0031(10) -0.0049(9)
C12 0.0073(11) 0.0130(12) 0.0136(12) 0.0051(9) -0.0039(9) -0.0060(9)
O11 0.0135(8) 0.0141(8) 0.0146(8) 0.0006(6) -0.0027(7) -0.0078(7)
O10 0.0257(10) 0.0135(8) 0.0118(8) 0.0076(7) -0.0017(7) -0.0058(7)
N1 0.0080(9) 0.0086(9) 0.0061(9) 0.0007(7) -0.0001(8) -0.0012(7)
O12 0.0116(8) 0.0103(8) 0.0139(8) 0.0001(6) -0.0009(7) -0.0019(7)
O19 0.0179(9) 0.0206(9) 0.0185(9) 0.0059(7) -0.0065(8) -0.0087(7)
O17 0.0254(10) 0.0326(11) 0.0146(9) 0.0077(8) -0.0009(8) -0.0030(8)
O16 0.0289(16) 0.0194(14) 0.0251(18) -0.0011(12) -0.0017(13) -0.0095(13)
O16A 0.059(6) 0.033(4) 0.074(7) 0.018(4) -0.044(6) -0.029(4)
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_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
0 0 1
0 0 -2
0 0 2
0 0 2
0 0 2
0 0 -3
0 0 3
0 0 3
0 0 -4
0 0 4
0 0 4
0 0 -5
0 0 5
0 0 5
0 0 -6
0 0 6
0 0 6
0 0 -7
0 0 7
0 0 7
0 0 -8
0 0 8
0 0 8
0 0 -9
0 0 9
0 0 9
0 0 -10
0 0 10
0 0 10
0 0 -11
0 0 11
0 0 11
0 0 -12
0 0 12
0 0 13
0 -1 12
0 1 -11
0 -1 11
0 -1 11
0 1 -10
0 -1 10
0 -1 10
0 1 -9
0 -1 9
0 -1 9
0 1 -8
0 -1 8
0 -1 8
0 1 -7
0 -1 7
0 -1 7
0 1 -6
0 -1 6
0 -1 6
0 1 -5
0 -1 5
0 -1 5
0 1 -4
0 -1 4
0 -1 4
0 1 -3
0 -1 3
0 -1 3
0 1 -2
0 -1 2
0 -1 2
0 -1 2
0 1 -1
0 -1 1
0 -1 1
0 1 -1
0 1 -1
0 -1 1
0 1 1
0 -1 -1
0 -1 -2
0 1 2
0 -1 -2
0 1 2
0 -1 -3
0 1 3
0 -1 -3
0 1 3
0 -1 -4
0 1 4
0 1 4
0 -1 -5
0 1 5
0 1 5
0 -1 -6
0 1 6
0 1 6
0 -1 -7
0 1 7
0 1 7
0 -1 -8
0 1 8
0 1 8
0 -1 -9
0 1 9
0 1 9
0 -1 -10
0 1 10
0 1 10
0 -1 -11
0 1 11
0 1 11
0 -1 -12
0 1 12
0 -1 -13
0 1 13
0 -2 12
0 -2 11
0 -2 11
0 -2 10
0 -2 10
0 2 -9
0 -2 9
0 -2 9
0 2 -8
0 -2 8
0 -2 8
0 2 -7
0 -2 7
0 -2 7
0 2 -6
0 -2 6
0 -2 6
0 2 -5
0 -2 5
0 -2 5
0 2 -4
0 -2 4
0 -2 4
0 2 -3
0 -2 3
0 -2 3
0 2 -2
0 2 -2
0 -2 2
0 -2 1
0 2 -1
0 -2 1
0 2 -1
0 -2 0
0 2 0
0 2 0
0 -2 -1
0 2 1
0 -2 -1
0 2 1
0 2 1
0 -2 -1
0 -2 -2
0 2 2
0 2 2
0 -2 -3
0 2 3
0 2 3
0 -2 -4
0 2 4
0 2 4
0 -2 -5
0 2 5
0 2 5
0 -2 -6
0 2 6
0 2 6
0 -2 -7
0 2 7
0 2 7
0 -2 -8
0 2 8
0 2 8
0 -2 -9
0 2 9
0 2 9
0 -2 -10
0 2 10
0 2 10
0 -2 -11
0 2 11
0 2 11
0 -2 -12
0 2 12
0 -2 -13
0 2 13
0 -3 11
0 -3 10
0 -3 10
0 3 -9
0 -3 9
0 -3 9
0 3 -8
0 -3 8
0 -3 8
0 3 -7
0 -3 7
0 -3 7
0 3 -6
0 -3 6
0 -3 6
0 3 -5
0 -3 5
0 -3 5
0 3 -4
0 -3 4
0 -3 4
0 3 -3
0 -3 3
0 -3 3
0 3 -2
0 -3 2
0 3 -2
0 -3 1
0 3 -1
0 -3 1
0 3 -1
0 -3 0
0 3 0
0 -3 0
0 3 0
0 -3 -1
0 -3 -1
0 3 1
0 -3 -2
0 -3 -2
0 3 2
0 -3 -3
0 3 3
0 -3 -4
0 3 4
0 3 4
0 -3 -5
0 3 5
0 3 5
0 -3 -6
0 3 6
0 3 6
0 -3 -7
0 3 7
0 3 7
0 -3 -8
0 3 8
0 3 8
0 -3 -9
0 3 9
0 3 9
0 -3 -10
0 3 10
0 3 10
0 -3 -11
0 3 11
0 -3 -12
0 3 12
0 -3 -13
0 3 13
0 -3 -14
0 3 14
0 -4 11
0 -4 10
0 -4 10
0 -4 9
0 -4 9
0 -4 8
0 -4 8
0 4 -7
0 -4 7
0 -4 7
0 4 -6
0 -4 6
0 -4 6
0 4 -5
0 -4 5
0 -4 5
0 4 -4
0 -4 4
0 -4 4
0 4 -3
0 -4 3
0 4 -2
0 -4 2
0 4 -2
0 -4 1
0 4 -1
0 -4 1
0 4 -1
0 -4 0
0 -4 0
0 4 0
0 -4 -1
0 -4 -1
0 4 1
0 -4 -2
0 -4 -2
0 4 2
0 -4 -3
0 -4 -3
0 4 3
0 -4 -4
0 -4 -4
0 4 4
0 -4 -5
0 4 5
0 4 5
0 -4 -7
0 4 7
0 4 7
0 -4 -8
0 4 8
0 4 8
0 -4 -9
0 4 9
0 4 9
0 -4 -10
0 4 10
0 4 10
0 -4 -11
0 4 11
0 4 11
0 -4 -12
0 4 12
0 -4 -13
0 4 13
0 -4 -14
0 4 14
0 -5 10
0 -5 10
0 -5 9
0 -5 9
0 -5 8
0 -5 8
0 -5 7
0 -5 7
0 -5 6
0 -5 6
0 5 -5
0 -5 5
0 -5 5
0 -5 4
0 -5 4
0 5 -3
0 -5 3
0 5 -3
0 5 -2
0 -5 2
0 5 -2
0 -5 1
0 -5 1
0 5 -1
0 -5 -1
0 -5 -1
0 5 1
0 -5 -2
0 -5 -2
0 5 2
0 -5 -3
0 -5 -3
0 5 3
0 -5 -4
0 -5 -4
0 5 4
0 -5 -5
0 -5 -5
0 5 5
0 -5 -6
0 5 6
0 -5 -7
0 5 7
0 5 7
0 -5 -8
0 5 8
0 5 8
0 -5 -9
0 5 9
0 5 9
0 -5 -10
0 5 10
0 -5 -11
0 5 11
0 -5 -12
0 5 12
0 -5 -13
0 5 13
0 -5 -14
0 5 14
0 -6 9
0 -6 9
0 -6 8
0 -6 8
0 -6 7
0 -6 7
0 -6 6
0 -6 6
0 -6 5
0 -6 5
0 -6 4
0 -6 4
0 6 -3
0 -6 3
0 6 -3
0 6 -2
0 -6 2
0 6 -2
0 -6 1
0 -6 1
0 6 -1
0 -6 0
0 -6 0
0 6 0
0 -6 -1
0 -6 -1
0 6 1
0 -6 -2
0 -6 -2
0 6 2
0 -6 -3
0 -6 -3
0 6 3
0 -6 -4
0 -6 -4
0 6 4
0 -6 -5
0 -6 -5
0 6 5
0 -6 -6
0 -6 -6
0 6 6
0 -6 -7
0 -6 -7
0 6 7
0 -6 -8
0 6 8
0 -6 -9
0 6 9
0 6 9
0 -6 -10
0 6 10
0 6 10
0 -6 -11
0 6 11
0 6 11
0 -6 -12
0 6 12
0 -6 -13
0 6 13
0 -6 -14
0 6 14
0 -7 8
0 -7 8
0 -7 7
0 -7 7
0 -7 6
0 -7 5
0 -7 5
0 -7 4
0 -7 4
0 -7 3
0 7 -3
0 7 -2
0 -7 2
0 7 -2
0 -7 1
0 -7 1
0 7 -1
0 -7 0
0 -7 0
0 7 0
0 -7 -1
0 -7 -1
0 7 1
0 -7 -2
0 -7 -2
0 7 2
0 -7 -3
0 -7 -3
0 7 3
0 -7 -4
0 -7 -4
0 7 4
0 -7 -5
0 -7 -5
0 7 5
0 -7 -6
0 -7 -6
0 7 6
0 -7 -7
0 -7 -7
0 7 7
0 -7 -8
0 -7 -8
0 7 8
0 -7 -9
0 -7 -9
0 7 9
0 -7 -10
0 -7 -10
0 7 10
0 -7 -11
0 -7 -11
0 7 11
0 -7 -12
0 7 12
0 -7 -13
0 7 13
0 -7 -14
0 7 14
0 -8 7
0 -8 7
0 -8 6
0 -8 6
0 -8 5
0 -8 5
0 -8 4
0 -8 4
0 -8 3
0 8 -3
0 -8 2
0 8 -2
0 -8 1
0 -8 1
0 8 -1
0 -8 0
0 -8 0
0 8 0
0 -8 -1
0 -8 -1
0 8 1
0 -8 -2
0 -8 -2
0 8 2
0 -8 -3
0 -8 -3
0 8 3
0 -8 -4
0 -8 -4
0 8 4
0 -8 -5
0 -8 -5
0 8 5
0 -8 -6
0 -8 -6
0 8 6
0 -8 -7
0 -8 -7
0 8 7
0 -8 -8
0 8 8
0 -8 -9
0 -8 -9
0 8 9
0 -8 -10
0 -8 -10
0 8 10
0 -8 -11
0 -8 -11
0 8 11
0 -8 -12
0 8 12
0 -8 -13
0 8 13
0 -8 -14
0 8 14
0 -9 6
0 -9 6
0 -9 5
0 -9 5
0 -9 4
0 -9 4
0 -9 3
0 9 -3
0 -9 2
0 9 -2
0 -9 1
0 9 -1
0 -9 0
0 -9 0
0 9 0
0 -9 -1
0 -9 -1
0 9 1
0 -9 -2
0 -9 -2
0 9 2
0 -9 -3
0 -9 -3
0 9 3
0 -9 -4
0 -9 -4
0 9 4
0 -9 -5
0 -9 -5
0 9 5
0 -9 -6
0 -9 -6
0 9 6
0 -9 -7
0 -9 -7
0 9 7
0 -9 -8
0 -9 -8
0 9 8
0 -9 -9
0 -9 -9
0 -9 -10
0 -9 -10
0 9 10
0 -9 -11
0 -9 -11
0 9 11
0 -9 -12
0 9 12
0 -9 -13
0 9 13
0 9 14
0 -10 5
0 -10 5
0 -10 4
0 -10 4
0 -10 3
0 10 -3
0 -10 2
0 10 -2
0 -10 1
0 10 -1
0 -10 0
0 10 0
0 -10 -1
0 -10 -1
0 10 1
0 -10 -2
0 -10 -2
0 10 2
0 -10 -3
0 -10 -3
0 10 3
0 -10 -4
0 -10 -4
0 10 4
0 -10 -5
0 -10 -5
0 10 5
0 -10 -6
0 10 6
0 -10 -7
0 -10 -7
0 10 7
0 -10 -8
0 -10 -8
0 10 8
0 -10 -9
0 -10 -9
0 10 9
0 -10 -10
0 -10 -10
0 10 10
0 -10 -11
0 -10 -11
0 10 11
0 -10 -12
0 10 12
0 -10 -13
0 10 13
0 -11 4
0 -11 4
0 -11 3
0 11 -3
0 -11 2
0 11 -2
0 -11 1
0 11 -1
0 -11 0
0 11 0
0 -11 -1
0 11 1
0 -11 -2
0 -11 -2
0 11 2
0 -11 -3
0 -11 -3
0 11 3
0 -11 -4
0 11 4
0 -11 -5
0 -11 -5
0 11 5
0 -11 -6
0 -11 -6
0 11 6
0 -11 -7
0 -11 -7
0 11 7
0 -11 -8
0 -11 -8
0 11 8
0 -11 -9
0 -11 -9
0 11 9
0 -11 -10
0 -11 -10
0 11 10
0 -11 -11
0 -11 -11
0 11 11
0 -11 -12
0 11 12
0 -11 -13
0 11 13
0 -12 3
0 12 -3
0 -12 2
0 -12 1
0 12 -1
0 -12 0
0 12 0
0 -12 -1
0 12 1
0 -12 -2
0 12 2
0 -12 -3
0 -12 -3
0 12 3
0 -12 -4
0 -12 -4
0 12 4
0 -12 -5
0 12 5
0 -12 -6
0 -12 -6
0 12 6
0 -12 -7
0 -12 -7
0 12 7
0 -12 -8
0 -12 -8
0 12 8
0 -12 -9
0 -12 -9
0 12 9
0 -12 -10
0 -12 -10
0 12 10
0 -12 -11
0 -12 -11
0 12 11
0 -12 -12
0 12 12
0 -13 1
0 13 -1
0 -13 0
0 -13 -1
0 13 1
0 -13 -2
0 13 2
0 -13 -3
0 13 3
0 -13 -4
0 13 4
0 -13 -5
0 -13 -5
0 13 5
0 -13 -6
0 -13 -6
0 13 6
0 -13 -7
0 -13 -7
0 13 7
0 -13 -8
0 -13 -8
0 13 8
0 -13 -9
0 -13 -9
0 13 9
0 -13 -10
0 -13 -10
0 13 10
0 -13 -11
0 -13 -11
0 13 11
0 -13 -12
0 13 12
0 -14 -1
0 14 1
0 -14 -2
0 14 2
0 -14 -3
0 14 3
0 -14 -4
0 14 4
0 -14 -5
0 14 5
0 -14 -6
0 -14 -6
0 14 6
0 -14 -7
0 -14 -7
0 14 7
0 -14 -8
0 -14 -8
0 14 8
0 -14 -9
0 -14 -9
0 14 9
0 -14 -10
0 -14 -10
0 14 10
0 -15 -5
0 15 5
0 -15 -6
0 15 6
0 -15 -7
0 15 7
0 -15 -8
0 -15 -8
0 15 8
1 -15 -7
1 -15 -7
-1 15 7
1 -15 -6
-1 15 6
1 -15 -5
-1 15 5
1 -14 -10
1 -14 -10
-1 14 10
1 -14 -9
1 -14 -9
-1 14 9
1 -14 -8
1 -14 -8
-1 14 8
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-11 -3 -3
-11 -3 -4
11 3 4
-11 -3 -5
11 3 5
-11 -3 -6
11 3 6
-11 -3 -7
11 3 7
-11 -3 -8
11 3 8
-11 -3 -9
11 3 9
-11 -3 -10
11 3 10
-11 -3 -11
11 3 11
-11 -4 -3
-11 -4 -3
-11 -4 -4
11 4 4
-11 -4 -5
11 4 5
-11 -4 -6
11 4 6
-11 -4 -7
11 4 7
-11 -4 -8
11 4 8
-11 -4 -9
11 4 9
-11 -4 -10
11 4 10
-11 -4 -11
11 4 11
-11 -5 -1
-11 -5 -3
-11 -5 -4
-11 -5 -5
11 5 5
-11 -5 -6
11 5 6
-11 -5 -7
11 5 7
-11 -5 -8
-11 -5 -9
11 5 9
-11 -5 -10
11 5 10
-11 -5 -11
11 5 11
-11 -6 -2
-11 -6 -4
-11 -6 -5
-11 -6 -6
-11 -6 -7
11 6 7
-11 -6 -8
11 6 8
-11 -6 -9
11 6 9
-11 -6 -10
-11 -6 -11
11 6 11
-11 -7 -4
-11 -7 -5
-11 -7 -6
-11 -7 -8
11 7 8
-11 -7 -9
11 7 9
-11 -7 -10
11 7 10
-11 -8 -6
-11 -8 -7
-11 -8 -8
-11 -8 -9
11 8 9
12 -4 3
12 -3 1
12 -3 2
12 -3 3
12 -3 4
12 -3 5
12 -3 5
12 -2 1
12 -2 2
12 -2 3
12 -2 4
12 -2 4
-12 2 -5
12 -2 5
-12 2 -6
12 -2 6
12 -1 0
12 -1 1
12 -1 2
12 -1 3
12 -1 4
12 -1 4
-12 1 -5
12 -1 5
-12 1 -6
-12 1 -7
12 -1 7
12 0 1
12 0 2
12 0 3
-12 0 -4
-12 0 -5
12 0 5
-12 0 -6
12 0 6
-12 0 -7
12 0 7
-12 0 -8
12 0 8
12 1 1
12 1 2
-12 -1 -4
-12 -1 -5
12 1 5
-12 -1 -6
12 1 6
-12 -1 -7
12 1 7
-12 -1 -8
12 1 8
-12 -2 -2
-12 -2 -3
-12 -2 -4
-12 -2 -5
12 2 5
12 2 6
-12 -2 -7
12 2 7
-12 -2 -8
12 2 8
-12 -2 -9
12 2 9
-12 -3 -3
-12 -3 -4
-12 -3 -5
12 3 5
-12 -3 -6
12 3 6
-12 -3 -7
12 3 7
-12 -3 -8
12 3 8
-12 -3 -9
12 3 9
-12 -4 -5
12 4 5
-12 -4 -6
12 4 6
-12 -4 -7
12 4 7
-12 -4 -8
12 4 8
-12 -4 -9
12 4 9
-12 -5 -5
-12 -5 -6
12 5 6
-12 -5 -7
12 5 7
-12 -5 -8
12 5 8
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Co1 O2 2_657 . 180.0 ?
O2 Co1 O12 2_657 2_657 89.84(6) ?
O2 Co1 O12 . 2_657 90.16(6) ?
O2 Co1 O12 . . 89.84(6) ?
O2 Co1 O12 2_657 . 90.16(6) ?
O13 Co1 O2 . . 89.80(6) ?
O13 Co1 O2 2_657 2_657 89.80(6) ?
O13 Co1 O2 . 2_657 90.20(6) ?
O13 Co1 O2 2_657 . 90.20(6) ?
O13 Co1 O13 2_657 . 180.0 ?
O13 Co1 O12 2_657 2_657 89.48(6) ?
O13 Co1 O12 . 2_657 90.52(6) ?
O13 Co1 O12 . . 89.48(6) ?
O13 Co1 O12 2_657 . 90.52(6) ?
O12 Co1 O12 . 2_657 180.0 ?
C2 C1 C7 . . 121.71(19) ?
C6 C1 C2 . . 118.73(19) ?
C6 C1 C7 . . 119.54(19) ?
O14 Co2 O6 . . 171.86(6) ?
O14 Co2 N1 . . 91.18(6) ?
O4 Co2 O14 . . 92.18(6) ?
O4 Co2 O9 . . 93.01(7) ?
O4 Co2 O6 . . 91.31(6) ?
O4 Co2 O8 . . 169.72(6) ?
O4 Co2 N1 . . 86.41(6) ?
O9 Co2 O14 . . 95.30(6) ?
O9 Co2 O6 . . 91.86(6) ?
O9 Co2 O8 . . 96.83(6) ?
O9 Co2 N1 . . 173.51(7) ?
O6 Co2 N1 . . 81.70(6) ?
O8 Co2 O14 . . 89.88(6) ?
O8 Co2 O6 . . 85.42(6) ?
O8 Co2 N1 . . 83.48(6) ?
C7 O2 Co1 . . 132.21(13) ?
C1 C2 H2 . . 119.0 ?
C3 C2 C1 . . 121.99(19) ?
C3 C2 H2 . . 119.0 ?
O3 Co3 O3 . 2_676 180.0 ?
O3 Co3 O11 2_676 . 90.75(6) ?
O3 Co3 O11 2_676 2_676 89.25(6) ?
O3 Co3 O11 . . 89.25(6) ?
O3 Co3 O11 . 2_676 90.75(6) ?
O11 Co3 O11 . 2_676 180.00(8) ?
O10 Co3 O3 . . 93.04(6) ?
O10 Co3 O3 . 2_676 86.96(6) ?
O10 Co3 O3 2_676 2_676 93.04(6) ?
O10 Co3 O3 2_676 . 86.96(6) ?
O10 Co3 O11 2_676 . 90.32(6) ?
O10 Co3 O11 2_676 2_676 89.68(6) ?
O10 Co3 O11 . . 89.68(6) ?
O10 Co3 O11 . 2_676 90.32(6) ?
O10 Co3 O10 2_676 . 180.0 ?
C8 O3 Co3 . . 127.99(13) ?
Co2 O14 H14A . . 109.5 ?
Co2 O14 H14B . . 109.4 ?
H14A O14 H14B . . 104.4 ?
C2 C3 C4 . . 119.14(19) ?
C2 C3 N1 . . 119.40(18) ?
C4 C3 N1 . . 121.39(18) ?
C8 O4 Co2 . . 128.55(13) ?
Co2 O9 H9A . . 124.8 ?
Co2 O9 H9B . . 126.4 ?
H9A O9 H9B . . 104.6 ?
C3 C4 C8 . . 126.71(19) ?
C5 C4 C3 . . 117.58(18) ?
C5 C4 C8 . . 115.68(18) ?
C4 C5 H5 . . 118.8 ?
C6 C5 C4 . . 122.4(2) ?
C6 C5 H5 . . 118.8 ?
C12 O6 Co2 . . 114.05(13) ?
C1 C6 H6 . . 120.2 ?
C5 C6 C1 . . 119.66(19) ?
C5 C6 H6 . . 120.2 ?
Co1 O13 H13A . . 109.5 ?
Co1 O13 H13B . . 109.4 ?
H13A O13 H13B . . 104.3 ?
O1 C7 C1 . . 118.59(18) ?
O2 C7 O1 . . 125.81(19) ?
O2 C7 C1 . . 115.60(18) ?
H18A O18 H18B . . 104.5 ?
C10 O8 Co2 . . 114.07(13) ?
O3 C8 O4 . . 122.76(19) ?
O3 C8 C4 . . 116.55(18) ?
O4 C8 C4 . . 120.68(18) ?
H9C C9 H9D . . 107.7 ?
C10 C9 H9C . . 108.9 ?
C10 C9 H9D . . 108.9 ?
N1 C9 H9C . . 108.9 ?
N1 C9 H9D . . 108.9 ?
N1 C9 C10 . . 113.37(16) ?
O7 C10 O8 . . 124.6(2) ?
O7 C10 C9 . . 117.42(18) ?
O8 C10 C9 . . 117.84(18) ?
H15A O15 H15B . . 103.9 ?
H11A C11 H11B . . 107.6 ?
C12 C11 H11A . . 108.7 ?
C12 C11 H11B . . 108.7 ?
N1 C11 H11A . . 108.7 ?
N1 C11 H11B . . 108.7 ?
N1 C11 C12 . . 114.38(17) ?
O5 C12 O6 . . 123.83(19) ?
O5 C12 C11 . . 118.53(19) ?
O6 C12 C11 . . 117.50(18) ?
Co3 O11 H11C . . 109.3 ?
Co3 O11 H11D . . 109.3 ?
H11C O11 H11D . . 104.5 ?
Co3 O10 H10A . . 127.0 ?
Co3 O10 H10B . . 122.3 ?
H10A O10 H10B . . 104.5 ?
C3 N1 Co2 . . 115.69(12) ?
C3 N1 C9 . . 112.36(16) ?
C3 N1 C11 . . 109.16(16) ?
C9 N1 Co2 . . 103.66(12) ?
C11 N1 Co2 . . 105.14(12) ?
C11 N1 C9 . . 110.49(16) ?
Co1 O12 H12A . . 109.4 ?
Co1 O12 H12B . . 109.4 ?
H12A O12 H12B . . 104.5 ?
H19A O19 H19B . . 104.5 ?
H17A O17 H17B . . 104.5 ?
H16A O16 H16B . . 104.4 ?
H16C O16A H16D . . 104.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O2 2_657 2.0890(14) ?
Co1 O2 . 2.0890(14) ?
Co1 O13 2_657 2.0856(15) ?
Co1 O13 . 2.0856(15) ?
Co1 O12 2_657 2.1231(15) ?
Co1 O12 . 2.1231(15) ?
O1 C7 . 1.267(3) ?
C1 C2 . 1.391(3) ?
C1 C6 . 1.389(3) ?
C1 C7 . 1.514(3) ?
Co2 O14 . 2.1039(15) ?
Co2 O4 . 2.0128(15) ?
Co2 O9 . 2.0336(15) ?
Co2 O6 . 2.1168(15) ?
Co2 O8 . 2.0521(15) ?
Co2 N1 . 2.1712(18) ?
O2 C7 . 1.259(2) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.387(3) ?
Co3 O3 . 2.1311(14) ?
Co3 O3 2_676 2.1311(14) ?
Co3 O11 . 2.1330(14) ?
Co3 O11 2_676 2.1330(15) ?
Co3 O10 2_676 2.0234(15) ?
Co3 O10 . 2.0235(15) ?
O3 C8 . 1.255(3) ?
O14 H14A . 0.8716 ?
O14 H14B . 0.8710 ?
C3 C4 . 1.416(3) ?
C3 N1 . 1.472(3) ?
O4 C8 . 1.260(2) ?
O9 H9A . 0.8696 ?
O9 H9B . 0.8699 ?
C4 C5 . 1.395(3) ?
C4 C8 . 1.518(3) ?
O5 C12 . 1.240(3) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.380(3) ?
O6 C12 . 1.279(3) ?
C6 H6 . 0.9300 ?
O7 C10 . 1.239(3) ?
O13 H13A . 0.8734 ?
O13 H13B . 0.8731 ?
O18 H18A . 0.8706 ?
O18 H18B . 0.8700 ?
O8 C10 . 1.270(3) ?
C9 H9C . 0.9700 ?
C9 H9D . 0.9700 ?
C9 C10 . 1.534(3) ?
C9 N1 . 1.492(3) ?
O15 H15A . 0.8738 ?
O15 H15B . 0.8699 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C11 C12 . 1.516(3) ?
C11 N1 . 1.486(3) ?
O11 H11C . 0.8700 ?
O11 H11D . 0.8692 ?
O10 H10A . 0.8702 ?
O10 H10B . 0.8699 ?
O12 H12A . 0.8720 ?
O12 H12B . 0.8707 ?
O19 H19A . 0.8703 ?
O19 H19B . 0.8698 ?
O17 H17A . 0.8702 ?
O17 H17B . 0.8697 ?
O16 H16A . 0.8710 ?
O16 H16B . 0.8700 ?
O16A H16C . 0.8695 ?
O16A H16D . 0.8699 ?
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
O14 H14A O1 2_766 0.87 1.87 2.723(2) 165.9 yes
O14 H14B O19 . 0.87 1.92 2.743(2) 157.8 yes
O9 H9A O15 2_776 0.87 1.84 2.702(2) 168.3 yes
O9 H9B O6 2_775 0.87 1.87 2.742(2) 174.9 yes
O13 H13A O5 2_666 0.87 1.88 2.727(2) 162.0 yes
O13 H13B O1 2_657 0.87 1.98 2.759(2) 148.4 yes
O18 H18A O5 1_556 0.87 1.93 2.752(2) 158.0 yes
O18 H18B O7 2_766 0.87 1.88 2.750(2) 177.3 yes
O15 H15A O19 . 0.87 1.87 2.738(2) 176.7 yes
O15 H15B O16 . 0.87 1.85 2.692(3) 162.1 yes
O15 H15B O16A . 0.87 2.02 2.833(7) 155.5 yes
O11 H11C O15 1_455 0.87 1.82 2.686(2) 171.8 yes
O11 H11D O1 2_666 0.87 1.95 2.786(2) 161.1 yes
O10 H10A O17 2_676 0.87 1.88 2.705(2) 157.8 yes
O10 H10B O4 . 0.87 2.11 2.740(2) 129.1 yes
O12 H12A O8 2_766 0.87 1.92 2.773(2) 166.4 yes
O12 H12B O6 1_546 0.87 1.98 2.846(2) 172.2 yes
O19 H19A O18 . 0.87 1.85 2.719(2) 175.3 yes
O19 H19B O11 2_676 0.87 1.94 2.786(2) 164.9 yes
O17 H17A O7 1_456 0.87 1.88 2.702(2) 157.3 yes
O17 H17B O18 . 0.87 1.95 2.804(2) 165.5 yes
O16A H16C O17 1_655 0.87 2.11 2.861(8) 144.3 yes
O16 H16A O17 1_655 0.87 2.10 2.921(4) 156.0 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 O2 C7 O1 . . . . 21.8(3) ?
Co1 O2 C7 C1 . . . . -158.96(13) ?
C1 C2 C3 C4 . . . . -4.6(3) ?
C1 C2 C3 N1 . . . . 178.43(18) ?
Co2 O4 C8 O3 . . . . 161.71(15) ?
Co2 O4 C8 C4 . . . . -19.4(3) ?
Co2 O6 C12 O5 . . . . -168.82(16) ?
Co2 O6 C12 C11 . . . . 15.5(2) ?
Co2 O8 C10 O7 . . . . 166.73(17) ?
Co2 O8 C10 C9 . . . . -17.3(2) ?
C2 C1 C6 C5 . . . . 5.3(3) ?
C2 C1 C7 O1 . . . . 11.7(3) ?
C2 C1 C7 O2 . . . . -167.56(19) ?
C2 C3 C4 C5 . . . . 7.8(3) ?
C2 C3 C4 C8 . . . . -170.45(19) ?
C2 C3 N1 Co2 . . . . -153.20(15) ?
C2 C3 N1 C9 . . . . -34.4(3) ?
C2 C3 N1 C11 . . . . 88.5(2) ?
Co3 O3 C8 O4 . . . . -15.4(3) ?
Co3 O3 C8 C4 . . . . 165.66(13) ?
C3 C4 C5 C6 . . . . -4.6(3) ?
C3 C4 C8 O3 . . . . 163.1(2) ?
C3 C4 C8 O4 . . . . -15.9(3) ?
C4 C3 N1 Co2 . . . . 29.9(2) ?
C4 C3 N1 C9 . . . . 148.70(19) ?
C4 C3 N1 C11 . . . . -88.4(2) ?
C4 C5 C6 C1 . . . . -2.0(3) ?
C5 C4 C8 O3 . . . . -15.1(3) ?
C5 C4 C8 O4 . . . . 165.91(19) ?
C6 C1 C2 C3 . . . . -2.0(3) ?
C6 C1 C7 O1 . . . . -170.27(19) ?
C6 C1 C7 O2 . . . . 10.5(3) ?
C7 C1 C2 C3 . . . . 176.06(19) ?
C7 C1 C6 C5 . . . . -172.81(18) ?
C8 C4 C5 C6 . . . . 173.80(19) ?
C10 C9 N1 Co2 . . . . -26.61(19) ?
C10 C9 N1 C3 . . . . -152.23(17) ?
C10 C9 N1 C11 . . . . 85.6(2) ?
C12 C11 N1 Co2 . . . . 27.1(2) ?
C12 C11 N1 C3 . . . . 151.78(17) ?
C12 C11 N1 C9 . . . . -84.2(2) ?
N1 C3 C4 C5 . . . . -175.36(18) ?
N1 C3 C4 C8 . . . . 6.4(3) ?
N1 C9 C10 O7 . . . . -152.01(19) ?
N1 C9 C10 O8 . . . . 31.7(3) ?
N1 C11 C12 O5 . . . . 153.61(19) ?
N1 C11 C12 O6 . . . . -30.4(3) ?
_cod_database_fobs_code 2243902