#------------------------------------------------------------------------------
#$Date: 2024-05-17 05:02:20 +0300 (Fri, 17 May 2024) $
#$Revision: 291900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312507.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_2312507
loop_
_publ_author_name
'Chinchan, Kunlanit'
'Jiajaroen, Suwadee'
'Theppitak, Chatphorn'
'Laksee, Sakchai'
'Sukwattanasinitt, Mongkol'
'Chainok, Kittipong'
_publ_section_title
;
Synthesis, structure and photoluminescence properties of
heterometallic-based coordination polymers of trimesic acid.
;
_journal_coeditor_code JX3081
_journal_issue 6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624003528
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Ca Co (C6 H4 O6)2 (H2 O)8]'
_chemical_formula_moiety 'C18 H24 Ca Co O20'
_chemical_formula_sum 'C18 H24 Ca Co O20'
_chemical_formula_weight 659.38
_chemical_name_systematic
catena-Poly[[tetraaquacobalt(II)]-\m-5-carboxybenzene-1,3-dicarboxylato-[tetraaquacalcium(II)]-\m-5-carboxybenzene-1,3-dicarboxylato]
_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'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 98.557(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.875(5)
_cell_length_b 20.192(4)
_cell_length_c 6.5339(16)
_cell_measurement_reflns_used 1029
_cell_measurement_temperature 296
_cell_measurement_theta_max 25.242
_cell_measurement_theta_min 3.063
_cell_volume 2332.0(10)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296
_diffrn_detector 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device 'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type 'Bruker D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0490
_diffrn_reflns_av_unetI/netI 0.0296
_diffrn_reflns_limit_h_max 22
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -7
_diffrn_reflns_number 15563
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.405
_diffrn_reflns_theta_min 3.063
_diffrn_source 'sealed x-ray tube'
_diffrn_source_current 30.0
_diffrn_source_power 1.5
_diffrn_source_voltage 50.0
_exptl_absorpt_coefficient_mu 1.059
_exptl_absorpt_correction_T_max 0.7454
_exptl_absorpt_correction_T_min 0.6894
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2021)
;
_exptl_crystal_colour 'light pink'
_exptl_crystal_density_diffrn 1.878
_exptl_crystal_description Block
_exptl_crystal_F_000 1356
_exptl_crystal_size_max 0.14
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.08
_refine_diff_density_max 0.333
_refine_diff_density_min -0.279
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.047
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 207
_refine_ls_number_reflns 2391
_refine_ls_number_restraints 17
_refine_ls_restrained_S_all 1.046
_refine_ls_R_factor_all 0.0410
_refine_ls_R_factor_gt 0.0278
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+2.5603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0623
_refine_ls_wR_factor_ref 0.0684
_reflns_number_gt 1996
_reflns_number_total 2391
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL 2.res in C2/c
2.res
created by SHELXL-2018/3 at 15:07:50 on 18-Apr-2024
CELL 0.71073 17.8748 20.1921 6.5339 90 98.557 90
ZERR 4 0.0045 0.0041 0.0016 0 0.009 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Ca O Co
UNIT 72 96 4 80 4
EQIV $1 -X,+Y,0.5-Z
EQIV $2 -1-X,-Y,-Z
EQIV $3 -0.5-X,-0.5+Y,-0.5-Z
EQIV $4 +X,-Y,-0.5+Z
EQIV $5 -0.5-X,-0.5-Y,-Z
EQIV $6 -X,-Y,-Z
EQIV $7 -0.5-X,0.5-Y,-Z
EQIV $8 0.5+X,0.5+Y,+Z
DFIX 0.85 O10 H10a O10 H10b
DANG 1.34 H10a H10b
SADI Ca1 H10a Ca1 H10b
DFIX 0.85 O8 H8a O8 H8b
DANG 1.34 H8a H8b
SADI Co1 H8a Co1 H8b
DFIX 0.85 O7 H7a O7 H7b
DANG 1.34 H7a H7b
SADI Co1 H7a Co1 H7b
DFIX 0.82 O6 H6
RIGU 0.0001 0.0001 Ca1 Ca1
DFIX 0.85 O9 H9a
DFIX 0.85 O9 H9b
DFIX 1.4 H9b H9a
DFIX 2.24 O5 H6
L.S. 10
PLAN 5
SIZE 0.18 0.39 0.41
TEMP 22.85
CONF
HTAB O6 O2_$2
HTAB O7 O4_$3
HTAB O7 O5_$4
HTAB O8 O2_$5
HTAB O8 O4_$4
HTAB O8 O5_$3
HTAB O9 O3_$6
HTAB O10 O5_$7
HTAB O10 O7_$8
FREE Ca1 C8_$1
FREE Ca1 C8
FREE Ca1 H9b_$1
FREE Ca1 H9b
LIST 4
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.031300 2.560300
FVAR 0.05813
CO1 5 -0.250000 -0.250000 0.000000 10.50000 0.01398 0.00937 =
0.02114 0.00086 0.00395 0.00099
CA1 3 0.000000 0.126354 0.250000 10.50000 0.01179 0.01356 =
0.02707 0.00000 -0.00009 0.00000
O1 4 -0.261533 -0.148445 -0.015913 11.00000 0.01647 0.00996 =
0.03622 0.00125 0.00694 0.00259
O2 4 -0.385042 -0.139060 -0.018092 11.00000 0.01520 0.01157 =
0.06774 -0.00222 0.00828 -0.00116
O3 4 -0.091328 0.040806 0.106578 11.00000 0.01591 0.01770 =
0.05630 -0.00650 -0.00436 0.00134
O4 4 -0.133762 0.142651 0.063030 11.00000 0.01721 0.01282 =
0.03428 -0.00102 0.00293 -0.00255
O5 4 -0.420375 0.176999 -0.028137 11.00000 0.01986 0.01022 =
0.05870 0.00103 0.00456 0.00223
O6 4 -0.487774 0.085710 -0.003894 11.00000 0.01660 0.01496 =
0.09386 0.00092 0.01876 0.00132
H6 2 -0.523404 0.112461 0.002477 11.00000 0.08675
O7 4 -0.352906 -0.268950 -0.211645 11.00000 0.02337 0.01772 =
0.02570 -0.00073 -0.00047 0.00221
H7A 2 -0.349407 -0.297205 -0.299553 11.00000 -1.50000
H7B 2 -0.370498 -0.235008 -0.275628 11.00000 -1.50000
O8 4 -0.190738 -0.248511 -0.250148 11.00000 0.02336 0.01772 =
0.03009 0.00394 0.01191 0.00339
H8A 2 -0.180001 -0.212991 -0.300505 11.00000 -1.50000
H8B 2 -0.152559 -0.272606 -0.245970 11.00000 -1.50000
O9 4 0.055394 0.089551 -0.052269 11.00000 0.04105 0.02362 =
0.04426 -0.00570 0.01296 0.00733
AFIX 3
H9A 2 0.065634 0.051501 -0.092519 11.00000 0.07337
H9B 2 0.073504 0.120881 -0.116119 11.00000 0.28647
AFIX 0
O10 4 0.024521 0.220936 0.047305 11.00000 0.02913 0.02201 =
0.05303 0.01195 0.01896 0.00698
H10A 2 0.000086 0.257714 0.045992 11.00000 -1.50000
H10B 2 0.061279 0.227223 -0.015676 11.00000 -1.50000
C1 1 -0.320398 -0.114262 -0.014825 11.00000 0.01856 0.01172 =
0.01782 0.00046 0.00286 0.00073
C2 1 -0.309697 -0.039881 -0.009757 11.00000 0.01728 0.01125 =
0.01583 0.00049 0.00343 0.00009
C3 1 -0.236983 -0.013709 0.015502 11.00000 0.01638 0.01407 =
0.01649 0.00032 0.00172 0.00285
AFIX 43
H3 2 -0.195739 -0.042261 0.027325 11.00000 -1.20000
AFIX 0
C4 1 -0.224625 0.054457 0.023469 11.00000 0.01491 0.01309 =
0.01464 -0.00072 0.00190 -0.00105
C5 1 -0.286231 0.097328 0.005046 11.00000 0.01687 0.00936 =
0.01753 -0.00011 0.00300 -0.00164
AFIX 43
H5 2 -0.278678 0.142906 0.006890 11.00000 -1.20000
AFIX 0
C6 1 -0.359359 0.071535 -0.016198 11.00000 0.01383 0.01273 =
0.01915 0.00071 0.00276 0.00152
C7 1 -0.370859 0.003332 -0.024721 11.00000 0.01464 0.01312 =
0.02213 -0.00038 0.00250 -0.00195
AFIX 43
H7 2 -0.419827 -0.013462 -0.040546 11.00000 -1.20000
AFIX 0
C8 1 -0.145106 0.080406 0.064590 11.00000 0.01686 0.01548 =
0.01985 -0.00281 0.00229 0.00048
C9 1 -0.425258 0.116761 -0.018338 11.00000 0.01573 0.01369 =
0.02563 -0.00099 0.00123 0.00075
HKLF 4
REM 2.res in C2/c
REM wR2 = 0.068379, GooF = S = 1.04690, Restrained GooF = 1.04634 for all data
REM R1 = 0.027793 for 1996 Fo > 4sig(Fo) and 0.040954 for all 2391 data
REM 207 parameters refined using 17 restraints
END
WGHT 0.0312 2.5667
REM Highest difference peak 0.333, deepest hole -0.279, 1-sigma level 0.065
Q1 1 -0.2543 0.0734 0.0192 11.00000 0.05 0.33
Q2 1 -0.2770 -0.0279 -0.0275 11.00000 0.05 0.32
Q3 1 -0.3826 0.0934 0.0290 11.00000 0.05 0.32
Q4 1 -0.3181 -0.0714 -0.0016 11.00000 0.05 0.31
Q5 1 -0.3271 0.0806 -0.0225 11.00000 0.05 0.29
REM The information below was added by Olex2.
REM
REM R1 = 0.027793 for 1996 Fo > 4sig(Fo) and 0.040954 for all 15824 data
REM 207 parameters refined using n/a restraints
REM Highest difference peak 0.33, deepest hole -0.28
REM Mean Shift 0, Max Shift 0.001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.040954
REM R1_gt = 0.027793
REM wR_ref = 0.068379
REM GOOF = 1.04690
REM Shift_max = 0.001
REM Shift_mean = 0
REM Reflections_all = 15824
REM Reflections_gt = 1996
REM Parameters = 207
REM Hole = -0.28
REM Peak = 0.33
REM Flack = n/a
;
_cod_data_source_file jx3081sup1.cif
_cod_data_source_block 2
_cod_original_cell_volume 2332.0(9)
_cod_database_code 2312507
_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 0.671
_shelx_estimated_absorpt_t_max 0.832
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 -0.250000 -0.250000 0.000000 0.01469(11) Uani d 1 . .
Ca Ca1 0.000000 0.12635(3) 0.250000 0.01778(14) Uani d 1 . .
O O1 -0.26153(7) -0.14844(6) -0.0159(2) 0.0206(3) Uani d 1 . .
O O2 -0.38504(8) -0.13906(7) -0.0181(3) 0.0313(4) Uani d 1 . .
O O3 -0.09133(8) 0.04081(7) 0.1066(3) 0.0310(4) Uani d 1 . .
O O4 -0.13376(8) 0.14265(6) 0.0630(2) 0.0215(3) Uani d 1 . .
O O5 -0.42037(8) 0.17700(7) -0.0281(3) 0.0297(4) Uani d 1 . .
O O6 -0.48777(9) 0.08571(7) -0.0039(3) 0.0407(5) Uani d 1 . .
H H6 -0.5234(11) 0.1125(10) 0.002(6) 0.087(13) Uiso d 1 . .
O O7 -0.35291(8) -0.26895(7) -0.2116(2) 0.0227(3) Uani d 1 . .
H H7A -0.3494(13) -0.2972(10) -0.300(3) 0.034 Uiso d 1 . .
H H7B -0.3705(12) -0.2350(9) -0.276(3) 0.034 Uiso d 1 . .
O O8 -0.19074(8) -0.24851(7) -0.2501(2) 0.0229(3) Uani d 1 . .
H H8A -0.1800(13) -0.2130(9) -0.301(3) 0.034 Uiso d 1 . .
H H8B -0.1526(11) -0.2726(11) -0.246(4) 0.034 Uiso d 1 . .
O O9 0.05539(10) 0.08955(8) -0.0523(3) 0.0356(4) Uani d 1 . .
H H9A 0.065634 0.051501 -0.092519 0.073(11) Uiso d 1 . .
H H9B 0.073504 0.120881 -0.116119 0.29(4) Uiso d 1 . .
O O10 0.02452(9) 0.22094(8) 0.0473(3) 0.0334(4) Uani d 1 . .
H H10A 0.0001(14) 0.2577(9) 0.046(4) 0.050 Uiso d 1 . .
H H10B 0.0613(13) 0.2272(12) -0.016(4) 0.050 Uiso d 1 . .
C C1 -0.32040(11) -0.11426(9) -0.0148(3) 0.0160(4) Uani d 1 . .
C C2 -0.30970(11) -0.03988(9) -0.0098(3) 0.0147(4) Uani d 1 . .
C C3 -0.23698(11) -0.01371(9) 0.0155(3) 0.0157(4) Uani d 1 . .
H H3 -0.195739 -0.042261 0.027325 0.019 Uiso calc 1 . .
C C4 -0.22463(11) 0.05446(9) 0.0235(3) 0.0142(4) Uani d 1 . .
C C5 -0.28623(11) 0.09733(9) 0.0050(3) 0.0145(4) Uani d 1 . .
H H5 -0.278678 0.142906 0.006890 0.017 Uiso calc 1 . .
C C6 -0.35936(11) 0.07153(9) -0.0162(3) 0.0152(4) Uani d 1 . .
C C7 -0.37086(11) 0.00333(9) -0.0247(3) 0.0167(4) Uani d 1 . .
H H7 -0.419827 -0.013462 -0.040546 0.020 Uiso calc 1 . .
C C8 -0.14511(11) 0.08041(9) 0.0646(3) 0.0174(4) Uani d 1 . .
C C9 -0.42526(11) 0.11676(9) -0.0183(3) 0.0185(4) Uani 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 0.0140(2) 0.00937(18) 0.0211(2) 0.00099(13) 0.00395(15) 0.00086(14)
Ca1 0.0118(3) 0.0136(3) 0.0271(3) 0.000 -0.0001(2) 0.000
O1 0.0165(7) 0.0100(6) 0.0362(9) 0.0026(5) 0.0069(6) 0.0012(6)
O2 0.0152(8) 0.0116(7) 0.0677(12) -0.0012(6) 0.0083(7) -0.0022(7)
O3 0.0159(8) 0.0177(7) 0.0563(11) 0.0013(6) -0.0044(7) -0.0065(7)
O4 0.0172(7) 0.0128(7) 0.0343(8) -0.0026(5) 0.0029(6) -0.0010(6)
O5 0.0199(8) 0.0102(7) 0.0587(11) 0.0022(6) 0.0046(7) 0.0010(7)
O6 0.0166(8) 0.0150(7) 0.0939(15) 0.0013(6) 0.0188(9) 0.0009(8)
O7 0.0234(8) 0.0177(7) 0.0257(8) 0.0022(6) -0.0005(6) -0.0007(6)
O8 0.0234(8) 0.0177(7) 0.0301(8) 0.0034(6) 0.0119(6) 0.0039(6)
O9 0.0410(10) 0.0236(9) 0.0443(10) 0.0073(7) 0.0130(8) -0.0057(8)
O10 0.0291(9) 0.0220(8) 0.0530(11) 0.0070(7) 0.0190(8) 0.0120(8)
C1 0.0186(10) 0.0117(9) 0.0178(10) 0.0007(7) 0.0029(8) 0.0005(7)
C2 0.0173(10) 0.0112(9) 0.0158(10) 0.0001(7) 0.0034(8) 0.0005(7)
C3 0.0164(10) 0.0141(9) 0.0165(10) 0.0029(7) 0.0017(8) 0.0003(7)
C4 0.0149(9) 0.0131(9) 0.0146(9) -0.0010(7) 0.0019(7) -0.0007(7)
C5 0.0169(10) 0.0094(8) 0.0175(10) -0.0016(7) 0.0030(8) -0.0001(7)
C6 0.0138(10) 0.0127(9) 0.0191(10) 0.0015(7) 0.0028(8) 0.0007(7)
C7 0.0146(10) 0.0131(9) 0.0221(10) -0.0019(7) 0.0025(8) -0.0004(8)
C8 0.0169(10) 0.0155(9) 0.0199(10) 0.0005(8) 0.0023(8) -0.0028(8)
C9 0.0157(10) 0.0137(10) 0.0256(11) 0.0008(7) 0.0012(8) -0.0010(8)
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'
Ca Ca 0.2262 0.3064 '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'
Co Co 0.3494 0.9721 '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
4 0 0
-4 0 0
-4 0 0
4 0 0
6 0 0
6 0 0
-6 0 0
-6 0 0
-8 0 0
8 0 0
8 0 0
-8 0 0
-10 0 0
10 0 0
-10 0 0
10 0 0
-12 0 0
12 0 0
-12 0 0
12 0 0
14 0 0
-14 0 0
14 0 0
16 0 0
-16 0 0
-16 0 0
16 0 0
18 0 0
-18 0 0
18 0 0
-18 0 0
-20 0 0
-20 0 0
20 0 0
20 0 0
-22 0 0
-22 0 0
22 0 0
3 -1 0
-3 -1 0
-3 -1 0
3 -1 0
-3 1 0
3 1 0
3 1 0
5 -1 0
-5 -1 0
5 -1 0
-5 -1 0
5 1 0
-5 1 0
-5 1 0
5 1 0
-7 -1 0
-7 -1 0
7 -1 0
7 -1 0
7 1 0
-7 1 0
-7 1 0
7 1 0
-9 -1 0
-9 -1 0
9 -1 0
9 -1 0
9 1 0
-9 1 0
9 1 0
-9 1 0
11 -1 0
-11 -1 0
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-3 3 -7
-5 -3 -7
-5 -3 -7
5 -3 7
5 3 7
5 3 7
-5 3 -7
-5 3 -7
-7 -3 -7
7 -3 7
7 3 7
7 3 7
12 -4 -7
-12 4 7
-12 4 7
10 -4 -7
-10 -4 7
10 -4 -7
-10 4 7
-10 4 7
10 4 -7
8 -4 -7
-8 -4 7
8 -4 -7
-8 -4 7
8 4 -7
8 4 -7
-8 4 7
-8 4 7
6 -4 -7
-6 -4 7
6 -4 -7
-6 4 7
-6 4 7
6 4 -7
6 4 -7
-4 -4 7
4 -4 -7
4 -4 -7
4 4 -7
-4 4 7
4 4 -7
-4 4 7
2 -4 -7
-2 -4 7
-2 -4 7
2 -4 -7
-2 4 7
2 4 -7
2 4 -7
-2 4 7
0 -4 -7
0 -4 -7
0 -4 7
0 -4 7
0 4 -7
0 4 7
0 4 7
0 4 -7
-2 -4 -7
2 -4 7
-2 -4 -7
2 -4 7
-2 4 -7
2 4 7
-2 4 -7
2 4 7
4 -4 7
4 -4 7
-4 -4 -7
-4 -4 -7
4 4 7
-4 4 -7
4 4 7
-4 4 -7
-6 -4 -7
6 -4 7
6 -4 7
-6 -4 -7
6 4 7
6 4 7
8 -4 7
-8 -4 -7
8 4 7
8 4 7
-13 -5 7
11 -5 -7
-11 -5 7
11 -5 -7
-11 -5 7
11 5 -7
-11 5 7
-11 5 7
9 -5 -7
9 -5 -7
-9 -5 7
-9 -5 7
-9 5 7
-9 5 7
7 -5 -7
7 -5 -7
-7 -5 7
-7 -5 7
-7 5 7
-7 5 7
7 5 -7
7 5 -7
5 -5 -7
5 -5 -7
-5 -5 7
-5 -5 7
5 5 -7
5 5 -7
-5 5 7
-5 5 7
-3 -5 7
3 -5 -7
3 -5 -7
-3 -5 7
3 5 -7
-3 5 7
-3 5 7
3 5 -7
1 -5 -7
1 -5 -7
-1 -5 7
-1 -5 7
1 5 -7
-1 5 7
1 5 -7
-1 5 7
-1 -5 -7
-1 -5 -7
1 -5 7
1 -5 7
-1 5 -7
1 5 7
1 5 7
-1 5 -7
3 -5 7
-3 -5 -7
-3 -5 -7
3 -5 7
3 5 7
-3 5 -7
3 5 7
5 -5 7
-5 -5 -7
-5 -5 -7
5 5 7
5 5 7
-5 5 -7
-7 -5 -7
7 -5 7
-7 -5 -7
7 5 7
7 5 7
12 -6 -7
-12 -6 7
-12 6 7
-12 6 7
10 -6 -7
-10 -6 7
-10 -6 7
10 -6 -7
-10 6 7
-10 6 7
10 6 -7
-8 -6 7
8 -6 -7
-8 -6 7
8 -6 -7
-8 6 7
-8 6 7
8 6 -7
-6 -6 7
6 -6 -7
-6 -6 7
6 -6 -7
-6 6 7
6 6 -7
-6 6 7
6 6 -7
4 -6 -7
-4 -6 7
-4 -6 7
4 -6 -7
4 6 -7
-4 6 7
4 6 -7
-4 6 7
-2 -6 7
2 -6 -7
-2 -6 7
2 -6 -7
2 6 -7
-2 6 7
-2 6 7
0 -6 7
0 -6 -7
0 -6 -7
0 -6 7
0 6 7
0 6 7
0 6 -7
0 6 -7
-2 -6 -7
-2 -6 -7
2 -6 7
2 -6 7
2 6 7
2 6 7
-2 6 -7
4 -6 7
4 -6 7
-4 -6 -7
-4 -6 -7
-4 6 -7
4 6 7
4 6 7
-6 -6 -7
-6 -6 -7
6 -6 7
6 6 7
6 6 7
11 -7 -7
-11 -7 7
-11 -7 7
11 -7 -7
11 7 -7
-11 7 7
9 -7 -7
-9 -7 7
9 -7 -7
-9 -7 7
9 7 -7
-9 7 7
-9 7 7
7 -7 -7
7 -7 -7
-7 -7 7
-7 -7 7
-7 7 7
-7 7 7
7 7 -7
5 -7 -7
-5 -7 7
-5 -7 7
5 -7 -7
-5 7 7
5 7 -7
5 7 -7
-5 7 7
3 -7 -7
3 -7 -7
-3 -7 7
-3 -7 7
3 7 -7
-3 7 7
-3 7 7
3 7 -7
1 -7 -7
-1 -7 7
1 -7 -7
-1 -7 7
-1 7 7
1 7 -7
1 7 -7
-1 7 7
-1 -7 -7
1 -7 7
1 -7 7
-1 -7 -7
-1 7 -7
1 7 7
1 7 7
-3 -7 -7
3 -7 7
-3 -7 -7
3 -7 7
3 7 7
3 7 7
-3 7 -7
5 -7 7
-5 -7 -7
-5 -7 -7
5 7 7
5 7 7
10 -8 -7
-10 -8 7
10 -8 -7
-10 -8 7
-10 8 7
-10 8 7
10 8 -7
-8 -8 7
8 -8 -7
-8 -8 7
8 -8 -7
-8 8 7
-8 8 7
-6 -8 7
-6 -8 7
6 -8 -7
6 -8 -7
6 8 -7
-6 8 7
-6 8 7
4 -8 -7
-4 -8 7
-4 -8 7
4 -8 -7
4 8 -7
-4 8 7
-4 8 7
2 -8 -7
2 -8 -7
-2 -8 7
-2 -8 7
2 8 -7
-2 8 7
-2 8 7
0 -8 -7
0 -8 7
0 -8 7
0 -8 -7
0 8 7
0 8 7
0 8 -7
2 -8 7
-2 -8 -7
-2 -8 -7
2 -8 7
-2 8 -7
2 8 7
2 8 7
-4 -8 -7
4 -8 7
-4 -8 -7
4 -8 7
4 8 7
-4 8 -7
4 8 7
-6 -8 -7
-6 -8 -7
6 -8 7
6 8 7
6 8 7
11 -9 -7
11 9 -7
-11 9 7
-11 9 7
9 -9 -7
9 -9 -7
-9 -9 7
-9 -9 7
-9 9 7
-9 9 7
9 9 -7
-7 -9 7
7 -9 -7
7 -9 -7
-7 -9 7
-7 9 7
7 9 -7
-7 9 7
5 -9 -7
5 -9 -7
-5 -9 7
-5 -9 7
5 9 -7
-5 9 7
-5 9 7
3 -9 -7
-3 -9 7
3 -9 -7
-3 -9 7
-3 9 7
3 9 -7
-3 9 7
1 -9 -7
-1 -9 7
1 -9 -7
-1 -9 7
1 9 -7
-1 9 7
-1 -9 -7
1 -9 7
1 -9 7
-1 -9 -7
-1 9 -7
1 9 7
-3 -9 -7
-3 -9 -7
3 -9 7
3 -9 7
-3 9 -7
3 9 7
3 9 7
-5 -9 -7
-5 -9 -7
5 -9 7
5 9 7
5 9 7
10 -10 -7
-10 -10 7
10 -10 -7
-10 10 7
10 10 -7
-10 10 7
-8 -10 7
8 -10 -7
8 -10 -7
-8 -10 7
8 10 -7
-8 10 7
-8 10 7
-6 -10 7
6 -10 -7
-6 -10 7
6 -10 -7
-6 10 7
-6 10 7
6 10 -7
4 -10 -7
4 -10 -7
-4 -10 7
-4 -10 7
4 10 -7
-4 10 7
2 -10 -7
-2 -10 7
2 -10 -7
-2 -10 7
-2 10 7
2 10 -7
-2 10 7
0 -10 -7
0 -10 7
0 -10 7
0 -10 -7
0 10 7
0 10 -7
0 10 7
-2 -10 -7
2 -10 7
-2 -10 -7
2 -10 7
-2 10 -7
2 10 7
2 10 7
-4 -10 -7
-4 -10 -7
4 -10 7
4 10 7
9 -11 -7
-9 11 7
9 11 -7
-7 -11 7
7 -11 -7
-7 -11 7
7 -11 -7
-7 11 7
7 11 -7
-7 11 7
5 -11 -7
-5 -11 7
5 -11 -7
-5 -11 7
-5 11 7
5 11 -7
-5 11 7
3 -11 -7
-3 -11 7
3 -11 -7
-3 -11 7
3 11 -7
-3 11 7
-3 11 7
-1 -11 7
1 -11 -7
1 -11 -7
-1 -11 7
-1 11 7
1 11 -7
-1 11 7
-1 -11 -7
1 -11 7
-1 -11 -7
1 -11 7
-1 11 -7
1 11 7
1 11 7
-3 -11 -7
-3 -11 -7
3 11 7
3 11 7
-3 11 -7
6 -12 -7
6 -12 -7
-6 -12 7
-6 -12 7
-6 12 7
-6 12 7
4 -12 -7
4 -12 -7
-4 -12 7
-4 -12 7
-4 12 7
-4 12 7
2 -12 -7
2 -12 -7
-2 -12 7
-2 -12 7
-2 12 7
-2 12 7
2 12 -7
0 -12 7
0 -12 -7
0 -12 7
0 -12 -7
0 12 7
0 12 7
0 12 -7
3 -13 -7
3 -13 -7
-3 -13 7
-3 13 7
-3 13 7
-6 0 8
-4 0 8
-2 0 8
0 0 8
-7 -1 8
-7 1 8
-5 -1 8
-5 1 8
-3 -1 8
-3 1 8
-1 -1 8
-1 1 8
1 -1 8
1 1 8
-6 -2 8
-6 2 8
-4 -2 8
-4 2 8
-2 -2 8
-2 2 8
0 -2 8
0 2 8
-7 -3 8
-7 3 8
-5 -3 8
-5 3 8
-3 -3 8
-3 3 8
-1 -3 8
-1 3 8
-6 -4 8
-6 4 8
-4 -4 8
-4 4 8
-2 -4 8
-2 4 8
-3 -5 8
-3 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
O1 Co1 O1 . 7_445 180.0 ?
O1 Co1 O7 7_445 . 85.73(5) ?
O1 Co1 O7 . 7_445 85.73(5) ?
O1 Co1 O7 . . 94.27(5) ?
O1 Co1 O7 7_445 7_445 94.27(5) ?
O1 Co1 O8 . 7_445 89.72(5) ?
O1 Co1 O8 . . 90.27(5) ?
O1 Co1 O8 7_445 7_445 90.28(5) ?
O1 Co1 O8 7_445 . 89.73(5) ?
O7 Co1 O7 . 7_445 180.0 ?
O8 Co1 O7 . . 89.10(6) ?
O8 Co1 O7 7_445 . 90.90(6) ?
O8 Co1 O7 . 7_445 90.90(6) ?
O8 Co1 O7 7_445 7_445 89.10(6) ?
O8 Co1 O8 7_445 . 180.0 ?
O3 Ca1 O3 . 2 90.98(7) ?
O3 Ca1 O4 2 2 52.03(5) ?
O3 Ca1 O4 . . 52.03(5) ?
O3 Ca1 O4 . 2 142.83(5) ?
O3 Ca1 O4 2 . 142.83(5) ?
O4 Ca1 O4 2 . 165.11(6) ?
O9 Ca1 O3 . 2 76.69(6) ?
O9 Ca1 O3 2 2 78.78(6) ?
O9 Ca1 O3 2 . 76.69(6) ?
O9 Ca1 O3 . . 78.78(6) ?
O9 Ca1 O4 2 2 96.66(5) ?
O9 Ca1 O4 2 . 87.86(6) ?
O9 Ca1 O4 . . 96.66(5) ?
O9 Ca1 O4 . 2 87.86(6) ?
O9 Ca1 O9 2 . 144.73(8) ?
O10 Ca1 O3 . 2 127.04(5) ?
O10 Ca1 O3 2 2 120.85(6) ?
O10 Ca1 O3 . . 120.85(6) ?
O10 Ca1 O3 2 . 127.04(5) ?
O10 Ca1 O4 . 2 85.77(5) ?
O10 Ca1 O4 . . 82.40(5) ?
O10 Ca1 O4 2 . 85.77(5) ?
O10 Ca1 O4 2 2 82.40(5) ?
O10 Ca1 O9 2 . 144.47(6) ?
O10 Ca1 O9 . 2 144.47(6) ?
O10 Ca1 O9 2 2 70.62(6) ?
O10 Ca1 O9 . . 70.62(6) ?
O10 Ca1 O10 2 . 74.63(9) ?
C1 O1 Co1 . . 128.47(12) ?
C8 O3 Ca1 . . 94.55(12) ?
C8 O4 Ca1 . . 90.45(11) ?
C9 O6 H6 . . 111.1(13) ?
Co1 O7 H7A . . 115.2(16) ?
Co1 O7 H7B . . 113.2(15) ?
H7A O7 H7B . . 106(2) ?
Co1 O8 H8A . . 120.2(15) ?
Co1 O8 H8B . . 118.4(15) ?
H8A O8 H8B . . 106(2) ?
Ca1 O9 H9A . . 131.4 ?
Ca1 O9 H9B . . 113.5 ?
H9A O9 H9B . . 114.3 ?
Ca1 O10 H10A . . 123.9(15) ?
Ca1 O10 H10B . . 127.9(16) ?
H10A O10 H10B . . 107(2) ?
O1 C1 C2 . . 116.17(17) ?
O2 C1 O1 . . 123.26(17) ?
O2 C1 C2 . . 120.57(17) ?
C3 C2 C1 . . 119.52(17) ?
C3 C2 C7 . . 118.76(17) ?
C7 C2 C1 . . 121.70(17) ?
C2 C3 H3 . . 119.3 ?
C2 C3 C4 . . 121.34(17) ?
C4 C3 H3 . . 119.3 ?
C3 C4 C8 . . 119.47(17) ?
C5 C4 C3 . . 119.48(17) ?
C5 C4 C8 . . 120.95(17) ?
C4 C5 H5 . . 120.2 ?
C4 C5 C6 . . 119.61(17) ?
C6 C5 H5 . . 120.2 ?
C5 C6 C9 . . 120.02(16) ?
C7 C6 C5 . . 120.26(17) ?
C7 C6 C9 . . 119.63(17) ?
C2 C7 C6 . . 120.52(18) ?
C2 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
O3 C8 O4 . . 121.02(18) ?
O3 C8 C4 . . 119.55(17) ?
O4 C8 C4 . . 119.39(17) ?
O5 C9 O6 . . 123.65(18) ?
O5 C9 C6 . . 123.26(18) ?
O6 C9 C6 . . 113.07(16) ?
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 . 2.0620(13) ?
Co1 O1 7_445 2.0621(13) ?
Co1 O7 . 2.1645(15) ?
Co1 O7 7_445 2.1646(15) ?
Co1 O8 7_445 2.0760(15) ?
Co1 O8 . 2.0760(15) ?
Ca1 O3 2 2.4641(15) ?
Ca1 O3 . 2.4641(15) ?
Ca1 O4 . 2.5393(15) ?
Ca1 O4 2 2.5393(15) ?
Ca1 O9 2 2.4526(17) ?
Ca1 O9 . 2.4526(17) ?
Ca1 O10 . 2.4013(16) ?
Ca1 O10 2 2.4013(16) ?
O1 C1 . 1.259(2) ?
O2 C1 . 1.257(2) ?
O3 C8 . 1.249(2) ?
O4 C8 . 1.273(2) ?
O5 C9 . 1.222(2) ?
O6 H6 . 0.841(18) ?
O6 C9 . 1.297(2) ?
O7 H7A . 0.819(15) ?
O7 H7B . 0.839(15) ?
O8 H8A . 0.824(15) ?
O8 H8B . 0.835(15) ?
O9 H9A . 0.8410 ?
O9 H9B . 0.8481 ?
O10 H10A . 0.861(15) ?
O10 H10B . 0.835(16) ?
C1 C2 . 1.514(3) ?
C2 C3 . 1.390(3) ?
C2 C7 . 1.391(3) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.394(3) ?
C4 C5 . 1.392(3) ?
C4 C8 . 1.501(3) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.395(3) ?
C6 C7 . 1.392(3) ?
C6 C9 . 1.489(3) ?
C7 H7 . 0.9300 ?
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
O6 H6 O2 5_455 0.841(18) 1.740(17) 2.539(2) 158(2) yes
O7 H7A O4 4_444 0.819(15) 2.092(15) 2.890(2) 165(2) yes
O7 H7B O5 6 0.839(15) 2.110(16) 2.904(2) 158(2) yes
O8 H8A O4 6 0.824(15) 1.927(15) 2.732(2) 165(2) yes
O8 H8B O2 7_445 0.835(15) 2.50(2) 3.058(2) 124.9(17) yes
O8 H8B O5 4_444 0.835(15) 2.342(17) 3.027(2) 140(2) yes
O9 H9A O3 5 0.84(2) 1.93(2) 2.745(2) 164.6(2) yes
O10 H10A O5 7_455 0.861(15) 1.932(18) 2.768(2) 163(3) yes
O10 H10B O7 3 0.835(16) 2.141(16) 2.968(2) 171(3) 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 O1 C1 O2 . . . . -5.3(3) ?
Co1 O1 C1 C2 . . . . 174.87(12) ?
Ca1 O3 C8 O4 . . . . 14.5(2) ?
Ca1 O3 C8 C4 . . . . -163.08(15) ?
Ca1 O4 C8 O3 . . . . -14.0(2) ?
Ca1 O4 C8 C4 . . . . 163.57(16) ?
O1 C1 C2 C3 . . . . -6.8(3) ?
O1 C1 C2 C7 . . . . 174.80(18) ?
O2 C1 C2 C3 . . . . 173.34(19) ?
O2 C1 C2 C7 . . . . -5.1(3) ?
C1 C2 C3 C4 . . . . -179.23(17) ?
C1 C2 C7 C6 . . . . 178.93(17) ?
C2 C3 C4 C5 . . . . -0.2(3) ?
C2 C3 C4 C8 . . . . 176.09(18) ?
C3 C2 C7 C6 . . . . 0.5(3) ?
C3 C4 C5 C6 . . . . 1.5(3) ?
C3 C4 C8 O3 . . . . -5.4(3) ?
C3 C4 C8 O4 . . . . 177.01(18) ?
C4 C5 C6 C7 . . . . -1.8(3) ?
C4 C5 C6 C9 . . . . 174.90(17) ?
C5 C4 C8 O3 . . . . 170.90(19) ?
C5 C4 C8 O4 . . . . -6.7(3) ?
C5 C6 C7 C2 . . . . 0.8(3) ?
C5 C6 C9 O5 . . . . 9.4(3) ?
C5 C6 C9 O6 . . . . -169.1(2) ?
C7 C2 C3 C4 . . . . -0.8(3) ?
C7 C6 C9 O5 . . . . -173.9(2) ?
C7 C6 C9 O6 . . . . 7.6(3) ?
C8 C4 C5 C6 . . . . -174.76(17) ?
C9 C6 C7 C2 . . . . -175.93(18) ?
_cod_database_fobs_code 2312507